diff --git a/14433/CC3/C2v/GENBAS b/14433/CC3/C2v/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/CC3/C2v/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/CC3/C2v/ZMAT b/14433/CC3/C2v/ZMAT new file mode 100644 index 0000000..1722fa6 --- /dev/null +++ b/14433/CC3/C2v/ZMAT @@ -0,0 +1,45 @@ +SPE on FeCO4 (C2v), S0 +Fe +C 1 rFeCShort +C 1 rFeCShort 2 aCCShort +C 1 rFeCLong 3 aCCLS 2 d4132 +C 1 rFeCLong 2 aCCLS 3 d4132 +O 1 rFeOShort 2 aCOShort 3 d0 +O 1 rFeOShort 3 aCOShort 2 d0 +O 1 rFeOLong 4 aCOLong 5 d0 +O 1 rFeOLong 5 aCOLong 4 d0 + +rFeCShort = 1.796531369024685 +rFeOShort = 2.954078447724298 +rFeCLong = 1.844669135626477 +rFeOLong = 2.998901502428020 +aCCShort = 125.934062788513884 +aCCLS = 92.171227592695573 +aCOShort = 123.076776576971298 +aCOLong = 169.817824805546564 +d0 = 0.00000 +d4132 = 94.261171532490849 + +*ACES2(CALC = CC3 + BASIS = SPECIAL + DROPMO = 1>13 + RELATIVTY = X2C1E + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/CC3/C3v/FeCO4-C3v-CC3.out b/14433/CC3/C3v/FeCO4-C3v-CC3.out new file mode 100644 index 0000000..3590f7a --- /dev/null +++ b/14433/CC3/C3v/FeCO4-C3v-CC3.out @@ -0,0 +1,1746 @@ + --invoking executable-- +/opt/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 + + node012 + Fri 13 Jun 2025 05:46:45 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Frequencies on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 aCAxCEq +C 1 rFeCEq 2 aCAxCEq 3 dC +C 1 rFeCEq 2 aCAxCEq 3 dnC +O 1 rFeOAx 3 aCAxCEq 2 d0 +O 1 rFeOEq 2 aCAxOEq 3 d0 +O 1 rFeOEq 2 aCAxOEq 4 d0 +O 1 rFeOEq 2 aCAxOEq 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CC3 + BASIS = SPECIAL + DROPMO = 1>13 + RELATIVTY = X2C1E + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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 CC3 [ 32] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 1, 2, 3, 4, 5, 6, 7, 8, + 9, 10, 11, 12, 13, + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + 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 RHF [ 0] *** + RELATIVIST IRELAT X2C1E [ 11] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Frequencies on FeCO4 (C3v), S0 + There are 9 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7661879627 + rFeCE 1.8486138492 + aCAxC 91.9382356638 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9265733924 + d0 0.0000000000 + rFeOE 3.0057441988 + aCAxO 91.0404232632 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 578.548046005878746 a.u. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71052471 -0.00000000 0.00000000 + C 6 2.62708753 -0.00000000 0.00000000 + C 6 -0.82867812 1.74568797 -3.02362026 + C 6 -0.82867812 -3.49137594 -0.00000000 + C 6 -0.82867812 1.74568797 3.02362026 + O 8 4.81989865 -0.00000000 0.00000000 + O 8 -0.81366172 2.83954904 -4.91824321 + O 8 -0.81366172 -5.67909808 0.00000000 + O 8 -0.81366172 2.83954904 4.91824321 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76619 0.00000 + C [ 3] 1.84861 2.59955 0.00000 + C [ 4] 1.84861 2.59955 3.20006 0.00000 + C [ 5] 1.84861 2.59955 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51400 3.51400 3.51400 + O [ 7] 3.00574 3.51379 1.15772 4.24234 4.24234 + O [ 8] 3.00574 3.51379 4.24234 1.15772 4.24234 + O [ 9] 3.00574 3.51379 4.24234 4.24234 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23306 0.00000 + O [ 8] 4.23306 5.20524 0.00000 + O [ 9] 4.23306 5.20524 5.20524 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 + ECPDATA file not present. Using default ECPDATA. + There are 155 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.22/ 0.61 seconds. +--executable xjoda finished with status 0 in 0.65 seconds (walltime). + --invoking executable-- +/opt/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) *** +Frequencies on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710524706982202 -0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.627087526559316 -0.000000000000000 0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.828678120359226 1.745687972349393 -3.023620262271042 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.828678120359226 -3.491375944698786 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.819898647407699 -0.000000000000000 0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.813661715265613 2.839549039187778 -4.918243206456620 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.813661715265613 -5.679098078375556 0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5480460059 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.69/ 0.08 SECONDS. + @TWOEL-I, 11919784 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782837 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647266 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34349887. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 44.45/ 16.33 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 45.21/ 16.41 seconds. +--executable xvmol finished with status 0 in 16.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.89/ 0.09 seconds. +--executable xvmol2ja finished with status 0 in 0.12 seconds (walltime). + a + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + Spherical gaussians are used. + Evaluated one-electron integrals: dipole integrals + keyword missing for gradient integrals in sfree + pVp integrals for spin-free DHF + derivative pVp integrals for spin-free DHF + Evaluation of 1e integral derivatives required 25.48 seconds. + Evaluation of 2e integral derivatives required 0.01 seconds. + + + @CHECKOUT-I, Total execution time (CPU/WALL): 25.47/ 16.94 seconds. +--executable xvdint finished with status 0 in 17.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvpropx2c + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.58/ 0.35 seconds. +--executable xvpropx2c finished with status 0 in 0.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 29 12 + Beta population by irrep: 29 12 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 578.548046005878973 0.0000000000D+00 + current occupation vector + 29 12 + 29 12 + 1 -1338.200765192001199 0.6680594401D+03 + current occupation vector + 29 12 + 29 12 + 2 -1510.871631863299626 0.6538388740D+03 + current occupation vector + 28 13 + 28 13 + 3 -1346.481797323077444 0.5119206491D+03 + current occupation vector + 28 13 + 28 13 + 4 -1498.231749227375531 0.5119377101D+03 + current occupation vector + 29 12 + 29 12 + 5 -1346.217681257882305 0.5180803241D+03 + current occupation vector + 28 13 + 28 13 + 6 -1498.481349391346157 0.5184498292D+03 + current occupation vector + 29 12 + 29 12 + 7 -1346.214597302737275 0.5180071251D+03 + current occupation vector + 28 13 + 28 13 + 8 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0.6733138802D-07 + current occupation vector + 28 13 + 28 13 + 88 -1720.829211317430236 0.1790440862D-07 + current occupation vector + 28 13 + 28 13 + 89 -1720.829211317415684 0.6623468707D-07 + current occupation vector + 28 13 + 28 13 + 90 -1720.829211317393401 0.1280367385D-06 + current occupation vector + 28 13 + 28 13 + 91 -1720.829211317408863 0.7310686767D-07 + current occupation vector + 28 13 + 28 13 + 92 -1720.829211317404315 0.1656331907D-06 + current occupation vector + 28 13 + 28 13 + 93 -1720.829211317421596 0.1084543628D-06 + current occupation vector + 28 13 + 28 13 + 94 -1720.829211317418412 0.9752825703D-07 + current occupation vector + 28 13 + 28 13 + 95 -1720.829211317406589 0.9314244487D-08 + current occupation vector + 28 13 + 28 13 + 96 -1720.829211317422960 0.3250407765D-07 + current occupation vector + 28 13 + 28 13 + 97 -1720.829211317416139 0.4338061022D-08 + current occupation vector + 28 13 + 28 13 + 98 -1720.829211317426143 0.1859602250D-08 + current occupation vector + 28 13 + 28 13 + 99 -1720.829211317424324 0.2105334573D-08 + current occupation vector + 28 13 + 28 13 + 100 -1720.829211317429781 0.2000521970D-08 + current occupation vector + 28 13 + 28 13 + 101 -1720.829211317419777 0.1652848525D-08 + current occupation vector + 28 13 + 28 13 + 102 -1720.829211317423869 0.8642624394D-09 + current occupation vector + 28 13 + 28 13 + 103 -1720.829211317422050 0.2615058392D-08 + current occupation vector + 28 13 + 28 13 + 104 -1720.829211317421141 0.2138793587D-08 + current occupation vector + 28 13 + 28 13 + 105 -1720.829211317417958 0.3551790417D-08 + current occupation vector + 28 13 + 28 13 + 106 -1720.829211317413410 0.8086504799D-09 + current occupation vector + 28 13 + 28 13 + 107 -1720.829211317423415 0.2153031975D-08 + current occupation vector + 28 13 + 28 13 + 108 -1720.829211317410682 0.2226700158D-08 + current occupation vector + 28 13 + 28 13 + 109 -1720.829211317413410 0.3004370974D-08 + current occupation vector + 28 13 + 28 13 + 110 -1720.829211317407498 0.2355182716D-08 + current occupation vector + 28 13 + 28 13 + 111 -1720.829211317416139 0.1957118911D-08 + current occupation vector + 28 13 + 28 13 + 112 -1720.829211317426143 0.9513017041D-09 + current occupation vector + 28 13 + 28 13 + 113 -1720.829211317427053 0.2361164597D-08 + current occupation vector + 28 13 + 28 13 + 114 -1720.829211317427507 0.8605058888D-09 + current occupation vector + 28 13 + 28 13 + 115 -1720.829211317421141 0.5105871281D-09 + current occupation vector + 28 13 + 28 13 + 116 -1720.829211317437057 0.6521272411D-09 + current occupation vector + 28 13 + 28 13 + 117 -1720.829211317414774 0.1973970765D-08 + current occupation vector + 28 13 + 28 13 + 118 -1720.829211317426598 0.1013689577D-08 + current occupation vector + 28 13 + 28 13 + 119 -1720.829211317434329 0.7037259664D-09 + current occupation vector + 28 13 + 28 13 + 120 -1720.829211317437057 0.5879483567D-09 + current occupation vector + 28 13 + 28 13 + 121 -1720.829211317432964 0.4035283219D-09 + current occupation vector + 28 13 + 28 13 + 122 -1720.829211317427053 0.5399396485D-09 + current occupation vector + 28 13 + 28 13 + 123 -1720.829211317418867 0.5391997959D-09 + current occupation vector + 28 13 + 28 13 + 124 -1720.829211317423415 0.5471019193D-09 + current occupation vector + 28 13 + 28 13 + 125 -1720.829211317432510 0.2923283837D-09 + current occupation vector + 28 13 + 28 13 + 126 -1720.829211317415229 0.6836571309D-09 + current occupation vector + 28 13 + 28 13 + 127 -1720.829211317432510 0.2359432649D-09 + current occupation vector + 28 13 + 28 13 + 128 -1720.829211317427507 0.1369945490D-08 + current occupation vector + 28 13 + 28 13 + 129 -1720.829211317431145 0.1399659055D-08 + current occupation vector + 28 13 + 28 13 + 130 -1720.829211317421596 0.1664881566D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000554 + E(SCF)= -1720.829211317427962 0.7419087567D-10 + + + Final occupancies: + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -263.5180282983 -7170.6901008363 A1 A' (1) + 2 2 -32.4406392809 -882.7546732138 A1 A' (1) + 3 3 -27.6246729674 -751.7055674146 A (1) + 4 4 -27.6151658828 -751.4468664923 E A (1) + 5 98 -27.6151658828 -751.4468664922 E A (2) + 6 5 -20.6879431678 -562.9475532956 A (1) + 7 99 -20.6848509464 -562.8634096745 A'' (2) + 8 6 -20.6848509464 -562.8634096738 A'' (1) + 9 7 -20.6848501944 -562.8633892113 A (1) + 10 8 -11.4020127405 -310.2645402144 A (1) + 11 100 -11.4018235776 -310.2593928290 A (2) + 12 9 -11.4018235776 -310.2593928284 A'' (1) + 13 10 -11.4018232098 -310.2593828202 A (1) + 14 11 -4.1971279808 -114.2096586648 A (1) + 15 12 -2.7366568302 -74.4682182409 A (1) + 16 13 -2.7248972482 -74.1482237471 E A (1) + 17 101 -2.7248972482 -74.1482237471 E A (2) + 18 14 -1.5074961572 -41.0210559073 A (1) + 19 102 -1.5049468669 -40.9516861919 A (2) + 20 15 -1.5049468669 -40.9516861913 A (1) + 21 16 -1.5049464104 -40.9516737686 A (1) + 22 17 -0.8406677268 -22.8757318249 A (1) + 23 103 -0.8071132640 -21.9626684729 E A (2) + 24 18 -0.8071132639 -21.9626684724 E A (1) + 25 19 -0.8034616117 -21.8633019642 A (1) + 26 20 -0.7052416473 -19.1906008556 A (1) + 27 104 -0.6551143009 -17.8265664125 E A (2) + 28 21 -0.6551143009 -17.8265664122 E A (1) + 29 22 -0.6411369101 -17.4462222739 E A (1) + 30 105 -0.6411369101 -17.4462222734 E A (2) + 31 23 -0.6363581022 -17.3161842981 A (1) + 32 106 -0.6316710263 -17.1886424782 A2 A'' (2) + 33 107 -0.6302042807 -17.1487303012 E A (2) + 34 24 -0.6302042806 -17.1487303009 E A (1) + 35 108 -0.6161260664 -16.7656426154 E A (2) + 36 25 -0.6161260664 -16.7656426152 E A (1) + 37 26 -0.6001355919 -16.3305196844 A (1) + 38 27 -0.4903694325 -13.3436306349 E A (1) + 39 109 -0.4903694325 -13.3436306347 E A (2) + 40 28 -0.3317358403 -9.0269911389 E A (1) + 41 110 -0.3317358402 -9.0269911361 E A (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0236857873 0.6445230390 A (1) + 43 30 0.0877835490 2.3887118072 A (1) + 44 111 0.1085050198 2.9525716952 E A (2) + 45 31 0.1085050198 2.9525716953 E A (1) + 46 32 0.1146984115 3.1211024520 E A (1) + 47 112 0.1146984116 3.1211024525 E A (2) + 48 33 0.1320588368 3.5935036384 A (1) + 49 113 0.1369772709 3.7273410366 A2 A'' (2) + 50 34 0.1548755806 4.2143788024 E A (1) + 51 114 0.1548755806 4.2143788037 E A (2) + 52 115 0.1928483987 5.2476717150 E A (2) + 53 35 0.1928483987 5.2476717153 E A (1) + 54 36 0.2544322955 6.9234547430 A (1) + 55 37 0.3019863035 8.2174650852 A (1) + 56 38 0.3646441703 9.9224723220 E A (1) + 57 116 0.3646441703 9.9224723227 E A (2) + 58 39 0.3909336003 10.6378440804 E A (1) + 59 117 0.3909336003 10.6378440813 E A (2) + 60 40 0.3932871428 10.7018872279 A (1) + 61 41 0.5142914917 13.9945829590 A (1) + 62 42 0.5355250195 14.5723766267 A (1) + 63 43 0.5379779032 14.6391229852 E A (1) + 64 118 0.5379779033 14.6391229870 E A (2) + 65 44 0.6481850181 17.6380110425 E A (1) + 66 119 0.6481850182 17.6380110442 E A (2) + 67 45 0.6733612781 18.3230919063 A (1) + 68 120 0.7205553331 19.6073074300 E A (2) + 69 46 0.7205553331 19.6073074303 E A (1) + 70 121 0.7716374348 20.9973220835 A2 A'' (2) + 71 47 0.7786045915 21.1869080566 A (1) + 72 122 0.7948543498 21.6290864585 E A (2) + 73 48 0.7948543498 21.6290864586 E A (1) + 74 49 0.8237612044 22.4156819633 A (1) + 75 50 0.8684823937 23.6326073921 E A (1) + 76 123 0.8684823938 23.6326073926 E A (2) + 77 51 0.9086496191 24.7256131617 A (1) + 78 52 0.9221810579 25.0938223296 E A (1) + 79 124 0.9221810579 25.0938223298 E A (2) + 80 53 0.9877409613 26.8777979966 A (1) + 81 54 1.0178630326 27.6974612296 A (1) + 82 125 1.0179748423 27.7005037249 E A (2) + 83 55 1.0179748423 27.7005037252 E A (1) + 84 56 1.1726337995 31.9089879073 A (1) + 85 57 1.2272690536 33.3956887513 E A (1) + 86 126 1.2272690536 33.3956887518 E A (2) + 87 127 1.2444901308 33.8642980863 E A (2) + 88 58 1.2444901308 33.8642980865 E A (1) + 89 128 1.2808867560 34.8547006086 E A (2) + 90 59 1.2808867560 34.8547006087 E A (1) + 91 129 1.2877225462 35.0407119173 A2 A'' (2) + 92 60 1.2880750559 35.0503041935 A (1) + 93 130 1.2965994001 35.2822633921 E A (2) + 94 61 1.2965994001 35.2822633922 E A (1) + 95 131 1.3181461248 35.8685795782 A (2) + 96 62 1.3237597921 36.0213352316 A (1) + 97 63 1.3532261270 36.8231549685 E A (1) + 98 132 1.3532261270 36.8231549686 E A (2) + 99 64 1.4073402654 38.2956755366 E A (1) + 100 133 1.4073402654 38.2956755368 E A (2) + 101 65 1.4339333767 39.0193108841 E A (1) + 102 134 1.4339333767 39.0193108843 E A (2) + 103 135 1.4453508181 39.3299952588 A (2) + 104 66 1.4794956217 40.2591225998 E A (1) + 105 136 1.4794956217 40.2591226001 E A (2) + 106 67 1.5381688745 41.8557029781 A (1) + 107 68 1.5607093923 42.4690616505 E A (1) + 108 137 1.5607093926 42.4690616577 E A (2) + 109 69 1.5731355141 42.8071936137 A (1) + 110 70 1.6880230242 45.9334417004 A (1) + 111 71 1.6890076117 45.9602336872 E A (1) + 112 138 1.6890076117 45.9602336873 E A (2) + 113 72 1.7856339263 48.5895693804 E A (1) + 114 139 1.7856339264 48.5895693821 E A (2) + 115 73 1.8034663475 49.0748142299 A (1) + 116 74 2.1010347637 57.1720624912 A (1) + 117 140 2.1058061040 57.3018972610 E A (2) + 118 75 2.1058061040 57.3018972612 E A (1) + 119 76 2.1216918321 57.7341698990 A (1) + 120 77 2.1843638632 59.4395625679 E A (1) + 121 141 2.1843638633 59.4395625682 E A (2) + 122 78 2.3115203568 62.8996666650 A (1) + 123 79 2.3959897992 65.1981970480 E A (1) + 124 142 2.3959897992 65.1981970487 E A (2) + 125 80 2.8439676904 77.3882952018 A (1) + 126 143 2.9348142984 79.8603570816 A (2) + 127 144 2.9360255712 79.8933174896 E A (2) + 128 81 2.9360255712 79.8933174899 E A (1) + 129 145 2.9385872430 79.9630241239 E A (2) + 130 82 2.9385872430 79.9630241241 E A (1) + 131 83 2.9393549787 79.9839152740 E A (1) + 132 146 2.9393549787 79.9839152745 E A (2) + 133 84 2.9525223167 80.3422167570 A (1) + 134 85 3.0579202946 83.2102415423 A (1) + 135 86 3.0620270888 83.3219930933 E A (1) + 136 147 3.0620270888 83.3219930934 E A (2) + 137 148 3.2316484722 87.9376255917 A (2) + 138 149 3.2947189045 89.6538593066 E A (2) + 139 87 3.2947189045 89.6538593068 E A (1) + 140 88 3.4792668561 94.6756643725 E A (1) + 141 150 3.4792668561 94.6756643727 E A (2) + 142 89 3.4833549326 94.7869065906 A (1) + 143 90 3.5590897654 96.8477561612 E A (1) + 144 151 3.5590897654 96.8477561616 E A (2) + 145 152 3.7343308156 101.6163075657 E A (2) + 146 91 3.7343308156 101.6163075658 E A (1) + 147 92 3.8262776610 104.1183084271 A (1) + 148 153 3.8448564765 104.6238637013 E A (2) + 149 93 3.8448564766 104.6238637017 E A (1) + 150 94 3.8461237145 104.6583469983 A (1) + 151 154 3.9325793078 107.0109232962 A (2) + 152 95 4.1574762565 113.1306803913 E A (1) + 153 155 4.1574762565 113.1306803916 E A (2) + 154 96 4.2881536516 116.6865930920 A (1) + 155 97 4.4917212244 122.2259483639 A (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 418.13/ 35.75 seconds. +--executable xvscf finished with status 0 in 35.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 13 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 29 30 31 + There are 142 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919784 AO integrals were read. + 8515251 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647266 AO integrals were read. + 5895106 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782837 AO integrals were read. + 11450460 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -4.1971280 1 72 1.7856339 1 + 2 -2.7366568 1 73 1.8034663 1 + 3 -2.7248972 1 74 2.1010348 1 + 4 -1.5074962 1 75 2.1058061 1 + 5 -1.5049469 1 76 2.1216918 1 + 6 -1.5049464 1 77 2.1843639 1 + 7 -0.8406677 1 78 2.3115204 1 + 8 -0.8071133 1 79 2.3959898 1 + 9 -0.8034616 1 80 2.8439677 1 + 10 -0.7052416 1 81 2.9360256 1 + 11 -0.6551143 1 82 2.9385872 1 + 12 -0.6411369 1 83 2.9393550 1 + 13 -0.6363581 1 84 2.9525223 1 + 14 -0.6302043 1 85 3.0579203 1 + 15 -0.6161261 1 86 3.0620271 1 + 16 -0.6001356 1 87 3.2947189 1 + 17 -0.4903694 1 88 3.4792669 1 + 18 -0.3317358 1 89 3.4833549 1 + 19 -2.7248972 2 90 3.5590898 1 + 20 -1.5049469 2 91 3.7343308 1 + 21 -0.8071133 2 92 3.8262777 1 + 22 -0.6551143 2 93 3.8448565 1 + 23 -0.6411369 2 94 3.8461237 1 + 24 -0.6316710 2 95 4.1574763 1 + 25 -0.6302043 2 96 4.2881537 1 + 26 -0.6161261 2 97 4.4917212 1 + 27 -0.4903694 2 98 0.1085050 2 + 28 -0.3317358 2 99 0.1146984 2 + 29 0.0236858 1 100 0.1369773 2 + 30 0.0877835 1 101 0.1548756 2 + 31 0.1085050 1 102 0.1928484 2 + 32 0.1146984 1 103 0.3646442 2 + 33 0.1320588 1 104 0.3909336 2 + 34 0.1548756 1 105 0.5379779 2 + 35 0.1928484 1 106 0.6481850 2 + 36 0.2544323 1 107 0.7205553 2 + 37 0.3019863 1 108 0.7716374 2 + 38 0.3646442 1 109 0.7948543 2 + 39 0.3909336 1 110 0.8684824 2 + 40 0.3932871 1 111 0.9221811 2 + 41 0.5142915 1 112 1.0179748 2 + 42 0.5355250 1 113 1.2272691 2 + 43 0.5379779 1 114 1.2444901 2 + 44 0.6481850 1 115 1.2808868 2 + 45 0.6733613 1 116 1.2877225 2 + 46 0.7205553 1 117 1.2965994 2 + 47 0.7786046 1 118 1.3181461 2 + 48 0.7948543 1 119 1.3532261 2 + 49 0.8237612 1 120 1.4073403 2 + 50 0.8684824 1 121 1.4339334 2 + 51 0.9086496 1 122 1.4453508 2 + 52 0.9221811 1 123 1.4794956 2 + 53 0.9877410 1 124 1.5607094 2 + 54 1.0178630 1 125 1.6890076 2 + 55 1.0179748 1 126 1.7856339 2 + 56 1.1726338 1 127 2.1058061 2 + 57 1.2272691 1 128 2.1843639 2 + 58 1.2444901 1 129 2.3959898 2 + 59 1.2808868 1 130 2.9348143 2 + 60 1.2880751 1 131 2.9360256 2 + 61 1.2965994 1 132 2.9385872 2 + 62 1.3237598 1 133 2.9393550 2 + 63 1.3532261 1 134 3.0620271 2 + 64 1.4073403 1 135 3.2316485 2 + 65 1.4339334 1 136 3.2947189 2 + 66 1.4794956 1 137 3.4792669 2 + 67 1.5381689 1 138 3.5590898 2 + 68 1.5607094 1 139 3.7343308 2 + 69 1.5731355 1 140 3.8448565 2 + 70 1.6880230 1 141 3.9325793 2 + 71 1.6890076 1 142 4.1574763 2 +------------------------------------------------------------------------ + -4.1971279808137609 -2.7366568302036320 -2.7248972482260387 -1.5074961571899115 -1.5049468668786523 -1.5049464103525525 -0.84066772676125745 -0.80711326394211957 -0.80346161173681485 -0.70524164734701889 -0.65511430088484601 -0.64113691014512542 -0.63635810217858835 -0.63020428064370637 -0.61612606638643608 -0.60013559194329869 -0.49036943248208814 -0.33173584033763165 -2.7248972482251781 -1.5049468669017565 -0.80711326396207039 -0.65511430089415534 -0.64113691012824692 -0.63167102626025218 -0.63020428065553036 -0.61612606639598266 -0.49036943247492887 -0.33173584023285507 2.3685787287634152E-002 8.7783548970111050E-002 0.10850501982439319 0.11469841154836105 0.13205883675843641 0.15487558057697273 0.19284839870628462 0.25443229552886842 0.30198630346865080 0.36464417027909896 0.39093360025134183 0.39328714275992949 0.51429149166431198 0.53552501952988552 0.53797790321859584 0.64818501813256790 0.67336127814298885 0.72055533311599418 0.77860459151132855 0.79485434976379465 0.82376120441125023 0.86848239373554759 0.90864961910318454 0.92218105785712645 0.98774096125451538 1.0178630326288451 1.0179748422921597 1.1726337995477278 1.2272690535573743 1.2444901307917162 1.2808867559707153 1.2880750558784946 1.2965994000934526 1.3237597920733339 1.3532261269942181 1.4073402654192924 1.4339333767238533 1.4794956216686688 1.5381688745042572 1.5607093923230455 1.5731355140769454 1.6880230242336165 1.6890076116892889 1.7856339262914542 1.8034663474672501 2.1010347636789843 2.1058061039702145 2.1216918320658853 2.1843638632455571 2.3115203567716143 2.3959897991807759 2.8439676904391717 2.9360255711915575 2.9385872430177971 2.9393549786965121 2.9525223167098171 3.0579202945725212 3.0620270887558525 3.2947189045465399 3.4792668561088456 3.4833549326484397 3.5590897653951150 3.7343308156021382 3.8262776609542506 3.8448564765615960 3.8461237144723492 4.1574762564749452 4.2881536516092238 4.4917212244293401 0.10850501982347148 0.11469841156722300 0.13697727093805034 0.15487558062699291 0.19284839869678810 0.36464417030385476 0.39093360028434576 0.53797790328550221 0.64818501819221452 0.72055533310531894 0.77163743477611535 0.79485434975917701 0.86848239375560454 0.92218105786494087 1.0179748422808184 1.2272690535753157 1.2444901307835847 1.2808867559688157 1.2877225461937472 1.2965994000902727 1.3181461247651647 1.3532261269977979 1.4073402654274534 1.4339333767323590 1.4453508180990908 1.4794956216783131 1.5607093925895861 1.6890076116913282 1.7856339263558618 2.1058061039621254 2.1843638632560385 2.3959897992067898 2.9348142984025878 2.9360255711824550 2.9385872430103857 2.9393549787128639 3.0620270887591419 3.2316484722249728 3.2947189045383332 3.4792668561161011 3.5590897654097322 3.7343308155977208 3.8448564765475011 3.9325793078292057 4.1574762564843670 + @CHECKOUT-I, Total execution time (CPU/WALL): 125.58/ 18.69 seconds. +--executable xvtran finished with status 0 in 18.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10775007 + PPPH 10494868 + PPHH 2558014 + PHPH 1338597 + PHHH 652390 + HHHH 41941 + + TOTAL 25860817 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1720.829211317428 a.u. + E2(AA) = -0.315134705723 a.u. + E2(AB) = -1.374901856947 a.u. + E2(TOT) = -2.005171268393 a.u. + Total MP2 energy = -1722.834382585821 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 28 28 101 101]-0.07986 [ 18 18 34 34]-0.07986 [ 28 18 101 34]-0.05646 +[ 18 28 34 101]-0.05646 [ 18 27 34 98] 0.04336 [ 27 18 98 34] 0.04336 +[ 28 17 101 31] 0.04336 [ 17 28 31 101] 0.04336 [ 28 28 101 99]-0.04187 +[ 28 28 99 101]-0.04187 [ 18 18 34 32]-0.04187 [ 18 18 32 34]-0.04187 +[ 28 27 101 98] 0.04010 [ 27 28 98 101] 0.04010 [ 18 17 34 31] 0.04010 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5112864 symmetry allowed elements): 0.7046964065. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 10.17/ 2.55 seconds. +--executable xintprc finished with status 0 in 2.61 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CC3 energy will be calculated. + The total correlation energy is -2.005171268393 a.u. + The total correlation energy is -1.802626828081 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.43134235E-01. + Largest element of DIIS residual : 0.43134235E-01. + The total correlation energy is -1.977094202563 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.19234663E-01. + Largest element of DIIS residual : -0.12853049E-01. + The total correlation energy is -1.939453200343 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11225400E-01. + Largest element of DIIS residual : 0.71975392E-02. + The total correlation energy is -1.966457737120 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.53481005E-02. + Largest element of DIIS residual : -0.38448139E-02. + The total correlation energy is -1.971361727917 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.27409316E-02. + Largest element of DIIS residual : -0.18817960E-02. + The total correlation energy is -1.973464410613 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.12503165E-02. + Largest element of DIIS residual : -0.11232296E-02. + The total correlation energy is -1.973796679745 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.93408499E-03. + Largest element of DIIS residual : -0.76514159E-03. + The total correlation energy is -1.973710162622 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.66123495E-03. + Largest element of DIIS residual : 0.57764093E-03. + The total correlation energy is -1.973764585467 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.51487139E-03. + Largest element of DIIS residual : 0.39247052E-03. + The total correlation energy is -1.973770774304 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34521262E-03. + Largest element of DIIS residual : 0.24609870E-03. + The total correlation energy is -1.973861977059 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.21690945E-03. + Largest element of DIIS residual : 0.14096664E-03. + The total correlation energy is -1.973899267997 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.12314245E-03. + Largest element of DIIS residual : 0.77779484E-04. + The total correlation energy is -1.973936126838 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.68714857E-04. + Largest element of DIIS residual : 0.46439052E-04. + The total correlation energy is -1.973961244267 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.41210161E-04. + Largest element of DIIS residual : 0.29403637E-04. + The total correlation energy is -1.973960483341 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.26378513E-04. + Largest element of DIIS residual : 0.20887094E-04. + The total correlation energy is -1.973967486575 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.18723661E-04. + Largest element of DIIS residual : 0.16819793E-04. + The total correlation energy is -1.973954806615 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.14935664E-04. + Largest element of DIIS residual : 0.13623445E-04. + The total correlation energy is -1.973955652147 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.12158773E-04. + Largest element of DIIS residual : 0.11146074E-04. + The total correlation energy is -1.973949993136 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.98148029E-05. + Largest element of DIIS residual : 0.83941343E-05. + The total correlation energy is -1.973948918564 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.74879037E-05. + Largest element of DIIS residual : 0.61915373E-05. + The total correlation energy is -1.973949099613 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.54726207E-05. + Largest element of DIIS residual : 0.43535140E-05. + The total correlation energy is -1.973949208862 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.38781414E-05. + Largest element of DIIS residual : 0.26227660E-05. + The total correlation energy is -1.973951967555 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.23385490E-05. + Largest element of DIIS residual : 0.14908892E-05. + The total correlation energy is -1.973951603881 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.13019929E-05. + Largest element of DIIS residual : 0.12095295E-05. + The total correlation energy is -1.973952628455 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.86367856E-06. + Largest element of DIIS residual : 0.74273644E-06. + The total correlation energy is -1.973952352154 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.64743699E-06. + Largest element of DIIS residual : 0.48428126E-06. + The total correlation energy is -1.973952155945 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.43373993E-06. + Largest element of DIIS residual : 0.40023087E-06. + The total correlation energy is -1.973952034471 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.35418950E-06. + Largest element of DIIS residual : 0.31186599E-06. + The total correlation energy is -1.973951837218 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.27704705E-06. + Largest element of DIIS residual : 0.24668486E-06. + The total correlation energy is -1.973951892986 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.22134111E-06. + Largest element of DIIS residual : 0.13895783E-06. + The total correlation energy is -1.973951828363 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.12156714E-06. + Largest element of DIIS residual : 0.10018444E-06. + The total correlation energy is -1.973951917588 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.91574006E-07. + Largest element of DIIS residual : 0.50930221E-07. + The total correlation energy is -1.973951927744 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.45366569E-07. + Largest element of DIIS residual : 0.47233265E-07. + The total correlation energy is -1.973951934935 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : -0.24863817E-07. + Largest element of DIIS residual : 0.19446671E-07. + The total correlation energy is -1.973951938864 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.14302298E-07. + Largest element of DIIS residual : -0.99333572E-08. + The total correlation energy is -1.973951923627 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.86235392E-08. + Largest element of DIIS residual : -0.74629910E-08. + Amplitude equations converged in 36iterations. + The total correlation energy is -1.973951921595 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 27 98 ] 0.07618 [ 17 31 ] 0.07618 [ 16 37 ] 0.05614 +[ 16 29 ] 0.05046 [ 16 36 ]-0.04752 [ 24 100 ] 0.04715 +[ 17 32 ]-0.04627 [ 27 99 ]-0.04627 [ 11 32 ] 0.04137 +[ 22 99 ] 0.04137 [ 28 101 ] 0.04120 [ 18 34 ] 0.04120 +[ 22 98 ]-0.04022 [ 11 31 ]-0.04022 [ 13 36 ] 0.03783 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1692 symmetry allowed elements): 0.2446226124. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 27 27 98 98]-0.08411 [ 17 17 31 31]-0.08411 [ 28 28 101 101]-0.07586 +[ 18 18 34 34]-0.07586 [ 27 17 98 31]-0.06975 [ 17 27 31 98]-0.06975 +[ 17 17 32 31] 0.05456 [ 17 17 31 32] 0.05456 [ 27 27 99 98] 0.05456 +[ 27 27 98 99] 0.05456 [ 27 18 98 34] 0.05330 [ 18 27 34 98] 0.05330 +[ 28 17 101 31] 0.05330 [ 17 28 31 101] 0.05330 [ 28 27 101 98] 0.04761 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5112864 symmetry allowed elements): 0.8161017946. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.005171268393 -1722.834382585821 DIIS + 1 -1.802626828081 -1722.631838145509 DIIS + 2 -1.977094202563 -1722.806305519991 DIIS + 3 -1.939453200343 -1722.768664517771 DIIS + 4 -1.966457737120 -1722.795669054548 DIIS + 5 -1.971361727917 -1722.800573045344 DIIS + 6 -1.973464410613 -1722.802675728041 DIIS + 7 -1.973796679745 -1722.803007997173 DIIS + 8 -1.973710162622 -1722.802921480050 DIIS + 9 -1.973764585467 -1722.802975902895 DIIS + 10 -1.973770774304 -1722.802982091732 DIIS + 11 -1.973861977059 -1722.803073294487 DIIS + 12 -1.973899267997 -1722.803110585425 DIIS + 13 -1.973936126838 -1722.803147444266 DIIS + 14 -1.973961244267 -1722.803172561695 DIIS + 15 -1.973960483341 -1722.803171800768 DIIS + 16 -1.973967486575 -1722.803178804003 DIIS + 17 -1.973954806615 -1722.803166124043 DIIS + 18 -1.973955652147 -1722.803166969575 DIIS + 19 -1.973949993136 -1722.803161310564 DIIS + 20 -1.973948918564 -1722.803160235992 DIIS + 21 -1.973949099613 -1722.803160417041 DIIS + 22 -1.973949208862 -1722.803160526290 DIIS + 23 -1.973951967555 -1722.803163284983 DIIS + 24 -1.973951603881 -1722.803162921309 DIIS + 25 -1.973952628455 -1722.803163945883 DIIS + 26 -1.973952352154 -1722.803163669582 DIIS + 27 -1.973952155945 -1722.803163473373 DIIS + 28 -1.973952034471 -1722.803163351899 DIIS + 29 -1.973951837218 -1722.803163154646 DIIS + 30 -1.973951892986 -1722.803163210414 DIIS + 31 -1.973951828363 -1722.803163145791 DIIS + 32 -1.973951917588 -1722.803163235016 DIIS + 33 -1.973951927744 -1722.803163245172 DIIS + 34 -1.973951934935 -1722.803163252363 DIIS + 35 -1.973951938864 -1722.803163256292 DIIS + 36 -1.973951921595 -1722.803163239023 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -1720.82921131742796 a.u. + The correlation energy is -1.97395192159496 a.u. + The total energy is -1722.80316323902298 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 768160.67/ 24088.45 seconds. +--executable xvcc finished with status 0 in 24088.50 seconds (walltime). + The final electronic energy is -1722.803163239022979 a.u. + This computation required 24181.05 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Sat 14 Jun 2025 12:29:46 AM PDT +Total of 24182 seconds elapsed for this process. diff --git a/14433/CC3/C3v/GENBAS b/14433/CC3/C3v/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/CC3/C3v/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/CC3/C3v/ZMAT b/14433/CC3/C3v/ZMAT new file mode 100644 index 0000000..522599d --- /dev/null +++ b/14433/CC3/C3v/ZMAT @@ -0,0 +1,44 @@ +Frequencies on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 aCAxCEq +C 1 rFeCEq 2 aCAxCEq 3 dC +C 1 rFeCEq 2 aCAxCEq 3 dnC +O 1 rFeOAx 3 aCAxCEq 2 d0 +O 1 rFeOEq 2 aCAxOEq 3 d0 +O 1 rFeOEq 2 aCAxOEq 4 d0 +O 1 rFeOEq 2 aCAxOEq 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CC3 + BASIS = SPECIAL + DROPMO = 1>13 + RELATIVTY = X2C1E + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/CCSDt/C2v/FeCO4-C2v-CCSDt.out b/14433/CCSDt/C2v/FeCO4-C2v-CCSDt.out new file mode 100644 index 0000000..b72ee94 --- /dev/null +++ b/14433/CCSDt/C2v/FeCO4-C2v-CCSDt.out @@ -0,0 +1,1629 @@ + --invoking executable-- +/opt/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 + + node019 + Wed 05 Mar 2025 10:46:17 AM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +SPE on FeCO4 (C2v), S0 +Fe +C 1 rFeCShort +C 1 rFeCShort 2 aCCShort +C 1 rFeCLong 3 aCCLS 2 d4132 +C 1 rFeCLong 2 aCCLS 3 d4132 +O 1 rFeOShort 2 aCOShort 3 d0 +O 1 rFeOShort 3 aCOShort 2 d0 +O 1 rFeOLong 4 aCOLong 5 d0 +O 1 rFeOLong 5 aCOLong 4 d0 + +rFeCShort = 1.796531369024685 +rFeOShort = 2.954078447724298 +rFeCLong = 1.844669135626477 +rFeOLong = 2.998901502428020 +aCCShort = 125.934062788513884 +aCCLS = 92.171227592695573 +aCOShort = 123.076776576971298 +aCOLong = 169.817824805546564 +d0 = 0.00000 +d4132 = 94.261171532490849 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL + DROPMO = 1>13 + RELATIVTY = X2C1E + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 1, 2, 3, 4, 5, 6, 7, 8, + 9, 10, 11, 12, 13, + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + 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 RHF [ 0] *** + RELATIVIST IRELAT X2C1E [ 11] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : SPE on FeCO4 (C2v), S0 + There are 10 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCS + C 1 rFeCS 2 aCCSh + C 1 rFeCL 3 aCCLS 2 d4132 + C 1 rFeCL 2 aCCLS 3 d4132 + O 1 rFeOS 2 aCOSh 3 d0 + O 1 rFeOS 3 aCOSh 2 d0 + O 1 rFeOL 4 aCOLo 5 d0 + O 1 rFeOL 5 aCOLo 4 d0 + *Initial values for internal coordinates* + Name Value + rFeCS 1.7965313690 + aCCSh 125.9340627885 + rFeCL 1.8446691356 + aCCLS 92.1712275927 + d4132 94.2611715325 + rFeOS 2.9540784477 + aCOSh 123.0767765770 + d0 0.0000000000 + rFeOL 2.9989015024 + aCOLo 169.8178248055 +-------------------------------------------------------------------------------- + Rotational constants (in cm-1): + 0.0264415942 0.0385451945 0.0492349679 + Rotational constants (in MHz): + 792.6991642786 1155.5560236018 1476.0274118668 +******************************************************************************** + The full molecular point group is C2 . + The largest Abelian subgroup of the full molecular point group is C2 . + The computational point group is C2 . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 580.683685912729857 a.u. + *There are 11 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 11 parameters can have non-zero + derivatives within the totally symmetric subspace: + d0 [18] d0 [12] aCCLS[ 8] d4132[ 6] aCOSh[14] rFeCL[ 7] + rFeCS[ 2] aCOLo[20] aCCSh[ 3] rFeOL[19] rFeOS[13] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + d0 [18] d0 [12] aCCLS[ 8] d4132[ 6] aCOSh[14] rFeCL[ 7] + rFeCS[ 2] aCOLo[20] aCCSh[ 3] rFeOL[19] rFeOS[13] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.60738827 + C 6 0.00000120 3.02403788 0.93562845 + C 6 -0.00000120 -3.02403788 0.93562845 + C 6 3.47378838 -0.00000102 -0.89796330 + C 6 -3.47378838 0.00000102 -0.89796330 + O 8 -0.00000191 -4.83983798 2.17454674 + O 8 0.00000191 4.83983798 2.17454674 + O 8 -5.64194697 0.00000165 -1.14077247 + O 8 5.64194697 -0.00000165 -1.14077247 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.79653 0.00000 + C [ 3] 1.79653 3.20050 0.00000 + C [ 4] 1.84467 2.62325 2.62325 0.00000 + C [ 5] 1.84467 2.62325 2.62325 3.67650 0.00000 + O [ 6] 2.95408 4.21271 1.16323 3.54713 3.54713 + O [ 7] 2.95408 1.16323 4.21271 3.54713 3.54713 + O [ 8] 2.99890 3.56116 3.56116 4.82555 1.15451 + O [ 9] 2.99890 3.56116 3.56116 1.15451 4.82555 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 5.12226 0.00000 + O [ 8] 4.30709 4.30709 0.00000 + O [ 9] 4.30709 4.30709 5.97118 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0492349679 0.0385451945 0.0264415942 + Rotational constants (in MHz): + 1476.0274118668 1155.5560236018 792.6991642786 + ECPDATA file not present. Using default ECPDATA. + There are 155 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.31/ 0.49 seconds. +--executable xjoda finished with status 0 in 0.52 seconds (walltime). + --invoking executable-- +/opt/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) *** +SPE on FeCO4 (C2v), S0 + 5 1 XY 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.607388266961899 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 3.473788379185617 -0.000001017872883 -0.897963300143346 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #4 -0.000001914513574 -4.839837983449526 2.174546738114736 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + +Running with 32 threads/proc + + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 -5.641946974157188 0.000001653176363 -1.140772471932465 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 580.6836859127 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.98/ 0.06 SECONDS. + @TWOEL-I, 8787147 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 16861355 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 8742149 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34390651. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 44.65/ 15.91 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 45.69/ 15.98 seconds. +--executable xvmol finished with status 0 in 16.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.83/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + a + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + Spherical gaussians are used. + Evaluated one-electron integrals: dipole integrals + keyword missing for gradient integrals in sfree + pVp integrals for spin-free DHF + derivative pVp integrals for spin-free DHF + Evaluation of 1e integral derivatives required 18.57 seconds. + Evaluation of 2e integral derivatives required 0.00 seconds. + + + @CHECKOUT-I, Total execution time (CPU/WALL): 18.55/ 12.77 seconds. +--executable xvdint finished with status 0 in 13.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvpropx2c + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.07/ 0.38 seconds. +--executable xvpropx2c finished with status 0 in 0.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.74/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 79 + 2 76 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2 + Computational point group: C2 + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1042646 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 7 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 22 19 + Beta population by irrep: 22 19 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 580.683685912729743 0.0000000000D+00 + current occupation vector + 22 19 + 22 19 + 1 -1337.762648124587713 0.9242712184D+03 + current occupation vector + 22 19 + 22 19 + 2 -1512.897608163440054 0.9072279131D+03 + current occupation vector + 21 20 + 21 20 + 3 -1346.321621511137664 0.6258524348D+03 + current occupation vector + 22 19 + 22 19 + 4 -1512.741214628879789 0.6258542431D+03 + current occupation vector + 21 20 + 21 20 + 5 -1346.322886499304332 0.6256543763D+03 + current occupation vector + 22 19 + 22 19 + 6 -1512.741203044312897 0.6256562437D+03 + current occupation vector + 21 20 + 21 20 + 7 -1346.322874181093766 0.6256545955D+03 + current occupation vector + 22 19 + 22 19 + 8 -1512.741204380309682 0.6256546234D+03 + current occupation vector + 21 20 + 21 20 + 9 -1696.396015518604599 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0.4973662544D-04 + current occupation vector + 21 20 + 21 20 + 44 -1720.808906868068334 0.8701953203D-04 + current occupation vector + 21 20 + 21 20 + 45 -1720.808906868121994 0.5421587195D-04 + current occupation vector + 21 20 + 21 20 + 46 -1720.808906868202939 0.8505394170D-04 + current occupation vector + 21 20 + 21 20 + 47 -1720.808906868247050 0.6503749822D-04 + current occupation vector + 21 20 + 21 20 + 48 -1720.808906868285248 0.6435318698D-04 + current occupation vector + 21 20 + 21 20 + 49 -1720.808906868302984 0.4604253468D-04 + current occupation vector + 21 20 + 21 20 + 50 -1720.808906868317081 0.1263199512D-04 + current occupation vector + 21 20 + 21 20 + 51 -1720.808906868316171 0.6728608354D-05 + current occupation vector + 21 20 + 21 20 + 52 -1720.808906868307986 0.3981937345D-05 + current occupation vector + 21 20 + 21 20 + 53 -1720.808906868323447 0.1285713420D-05 + current occupation vector + 21 20 + 21 20 + 54 -1720.808906868322993 0.1182107196D-05 + current 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20 + 66 -1720.808906868321174 0.4993048610D-06 + current occupation vector + 21 20 + 21 20 + 67 -1720.808906868332087 0.2515767790D-06 + current occupation vector + 21 20 + 21 20 + 68 -1720.808906868322993 0.1054861607D-06 + current occupation vector + 21 20 + 21 20 + 69 -1720.808906868323447 0.1747467606D-06 + current occupation vector + 21 20 + 21 20 + 70 -1720.808906868328904 0.3723037714D-06 + current occupation vector + 21 20 + 21 20 + 71 -1720.808906868319355 0.2289709400D-06 + current occupation vector + 21 20 + 21 20 + 72 -1720.808906868315717 0.2147749023D-06 + current occupation vector + 21 20 + 21 20 + 73 -1720.808906868318445 0.5046430198D-06 + current occupation vector + 21 20 + 21 20 + 74 -1720.808906868319355 0.3066497190D-07 + current occupation vector + 21 20 + 21 20 + 75 -1720.808906868320719 0.2075223398D-06 + current occupation vector + 21 20 + 21 20 + 76 -1720.808906868317990 0.4703197742D-07 + current occupation vector + 21 20 + 21 20 + 77 -1720.808906868319355 0.1585058396D-07 + current occupation vector + 21 20 + 21 20 + 78 -1720.808906868333452 0.1825318729D-07 + current occupation vector + 21 20 + 21 20 + 79 -1720.808906868316626 0.2680182876D-07 + current occupation vector + 21 20 + 21 20 + 80 -1720.808906868316626 0.1240977587D-07 + current occupation vector + 21 20 + 21 20 + 81 -1720.808906868332087 0.4777172879D-08 + current occupation vector + 21 20 + 21 20 + 82 -1720.808906868313898 0.2688201706D-07 + current occupation vector + 21 20 + 21 20 + 83 -1720.808906868314352 0.3565650264D-07 + current occupation vector + 21 20 + 21 20 + 84 -1720.808906868320719 0.3107964819D-07 + current occupation vector + 21 20 + 21 20 + 85 -1720.808906868321174 0.3921936997D-07 + current occupation vector + 21 20 + 21 20 + 86 -1720.808906868317990 0.6913299710D-08 + current occupation vector + 21 20 + 21 20 + 87 -1720.808906868317536 0.1415298989D-08 + current occupation vector + 21 20 + 21 20 + 88 -1720.808906868310714 0.2661366683D-08 + current occupation vector + 21 20 + 21 20 + 89 -1720.808906868322083 0.3469180498D-09 + current occupation vector + 21 20 + 21 20 + 90 -1720.808906868329814 0.1127004934D-08 + current occupation vector + 21 20 + 21 20 + 91 -1720.808906868328904 0.6608327219D-09 + current occupation vector + 21 20 + 21 20 + 92 -1720.808906868312988 0.6149716292D-09 + current occupation vector + 21 20 + 21 20 + 93 -1720.808906868311169 0.7475526864D-09 + current occupation vector + 21 20 + 21 20 + 94 -1720.808906868319355 0.5321565411D-09 + current occupation vector + 21 20 + 21 20 + 95 -1720.808906868327995 0.1743277966D-08 + current occupation vector + 21 20 + 21 20 + 96 -1720.808906868326176 0.2659913956D-09 + current occupation vector + 21 20 + 21 20 + 97 -1720.808906868330268 0.1562766361D-08 + current occupation vector + 21 20 + 21 20 + 98 -1720.808906868317990 0.5754872134D-09 + current occupation vector + 21 20 + 21 20 + 99 -1720.808906868328904 0.4282711963D-09 + current occupation vector + 21 20 + 21 20 + 100 -1720.808906868326176 0.4534745912D-09 + current occupation vector + 21 20 + 21 20 + 101 -1720.808906868328449 0.1683515549D-09 + current occupation vector + 21 20 + 21 20 + 102 -1720.808906868327995 0.1689670626D-09 + current occupation vector + 21 20 + 21 20 + 103 -1720.808906868325721 0.1438889008D-09 + current occupation vector + 21 20 + 21 20 + 104 -1720.808906868331178 0.4033369194D-09 + current occupation vector + 21 20 + 21 20 + 105 -1720.808906868323447 0.1456403886D-09 + current occupation vector + 21 20 + 21 20 + 106 -1720.808906868327540 0.1431676999D-09 + current occupation vector + 21 20 + 21 20 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000043 + E(SCF)= -1720.808906868327540 0.7416778303D-10 + + + Final occupancies: + + Alpha population by irrep: 21 20 + Beta population by irrep: 21 20 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 19 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 19 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -263.4826180700 -7169.7265395379 A A (1) + 2 2 -32.4016106096 -881.6926490761 A A (1) + 3 80 -27.5910684444 -750.7911418567 (2) + 4 81 -27.5785136839 -750.4495094559 (2) + 5 3 -27.5682456694 -750.1701025757 (1) + 6 82 -20.7042561582 -563.3914523329 E (2) + 7 4 -20.7042544108 -563.3914047824 E A (1) + 8 83 -20.6685301276 -562.4192976159 E (2) + 9 5 -20.6685287397 -562.4192598487 E (1) + 10 84 -11.4112610043 -310.5161982645 E A (2) + 11 6 -11.4112584471 -310.5161286799 E A (1) + 12 85 -11.3882760508 -309.8907458840 E (2) + 13 7 -11.3882728192 -309.8906579461 E (1) + 14 8 -4.1574867421 -113.1309657196 (1) + 15 86 -2.7024458295 -73.5372895845 (2) + 16 87 -2.6933828969 -73.2906746493 (2) + 17 9 -2.6759822209 -72.8171781843 (1) + 18 10 -1.5242361686 -41.4765747753 (1) + 19 88 -1.5241859008 -41.4752069207 (2) + 20 11 -1.4878107891 -40.4853898098 (1) + 21 89 -1.4876856296 -40.4819840450 (2) + 22 12 -0.8447573384 -22.9870158152 (1) + 23 90 -0.8227419782 -22.3879474086 (2) + 24 13 -0.7980778693 -21.7168028850 (1) + 25 91 -0.7951813775 -21.6379853370 (2) + 26 14 -0.7085385948 -19.2803153575 (1) + 27 15 -0.6602036742 -17.9650553000 (1) + 28 92 -0.6568840333 -17.8747232788 (2) + 29 93 -0.6525893124 -17.7578579834 (2) + 30 94 -0.6467039757 -17.5977098298 (2) + 31 16 -0.6451488052 -17.5553914895 (1) + 32 17 -0.6231927256 -16.9579361874 E (1) + 33 95 -0.6231907556 -16.9578825829 E (2) + 34 18 -0.6146867790 -16.7264776151 (1) + 35 96 -0.6093533304 -16.5813470993 (2) + 36 19 -0.5985654535 -16.2877940459 (1) + 37 97 -0.5977255552 -16.2649392498 (2) + 38 20 -0.4286358348 -11.6637740407 (1) + 39 98 -0.4279239871 -11.6444036797 (2) + 40 21 -0.3549836208 -9.6595954070 (1) + 41 99 -0.3156536613 -8.5893728005 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 22 0.0093830823 0.2553266498 (1) + 43 23 0.0869044029 2.3647890265 (1) + 44 100 0.1076808668 2.9301453522 (2) + 45 101 0.1107686108 3.0141671360 (2) + 46 24 0.1142665620 3.1093512283 (1) + 47 25 0.1280157628 3.4834860040 (1) + 48 102 0.1311516008 3.5688164938 (2) + 49 103 0.1334209523 3.6305686874 (2) + 50 26 0.1560400045 4.2460643872 (1) + 51 104 0.1722389318 4.6868596088 (2) + 52 105 0.1831619600 4.9840903185 (2) + 53 27 0.2158331388 5.8731182890 (1) + 54 28 0.2701795918 7.3519604585 (1) + 55 29 0.2987303870 8.1288670929 A A (1) + 56 106 0.3019475877 8.2164115752 (2) + 57 30 0.4022383504 10.9454619720 (1) + 58 107 0.4257875735 11.5862689087 (2) + 59 31 0.4729150357 12.8686723528 (1) + 60 108 0.4876122243 13.2686031861 (2) + 61 32 0.4947472049 13.4627558779 (1) + 62 109 0.5034485689 13.6995320296 (2) + 63 33 0.5096227658 13.8675404693 (1) + 64 34 0.5456406611 14.8476372267 A A (1) + 65 110 0.5648855962 15.3713185345 (2) + 66 35 0.6581678497 17.9096576985 (1) + 67 111 0.6837364492 18.6054146646 (2) + 68 36 0.7201757740 19.5969791022 (1) + 69 112 0.7428627526 20.2143231746 (2) + 70 113 0.7466193539 20.3165454926 (2) + 71 37 0.7523376574 20.4721484430 (1) + 72 114 0.7801424880 21.2287563475 (2) + 73 115 0.8357892248 22.7429810379 (2) + 74 38 0.8416987340 22.9037869576 (1) + 75 39 0.8736890172 23.7742868193 (1) + 76 40 0.8747590662 23.8034043341 (1) + 77 116 0.8834637406 24.0402705647 (2) + 78 117 0.9150639861 24.9001569626 (2) + 79 41 0.9405380156 25.5933405460 (1) + 80 42 0.9907351720 26.9592746129 (1) + 81 118 1.0120394053 27.5389922741 (2) + 82 43 1.0192677485 27.7356854905 (1) + 83 119 1.0290945510 28.0030863818 (2) + 84 44 1.1144300152 30.3251824168 (1) + 85 120 1.2351283534 33.6095511732 (2) + 86 45 1.2443938385 33.8616778393 (1) + 87 121 1.2490985741 33.9897002054 (2) + 88 122 1.2580009960 34.2319474186 (2) + 89 46 1.2624170297 34.3521138063 (1) + 90 47 1.2643036646 34.4034517512 (1) + 91 123 1.2807787192 34.8517607788 (2) + 92 48 1.2831086209 34.9151606270 (1) + 93 124 1.2959204418 35.2637879970 (2) + 94 125 1.3133460231 35.7379621712 (2) + 95 49 1.3442039817 36.5776499126 (1) + 96 50 1.3601962700 37.0128222031 (1) + 97 51 1.3742586848 37.3954799615 (1) + 98 126 1.3773650372 37.4800081077 (2) + 99 52 1.3806286768 37.5688162576 (1) + 100 127 1.3833928808 37.6440340716 (2) + 101 128 1.4408746945 39.2081937439 (2) + 102 53 1.4578117206 39.6690736542 (1) + 103 54 1.4710217438 40.0285366605 (1) + 104 129 1.4773012319 40.1994102189 A A (2) + 105 130 1.4909910477 40.5719290438 (2) + 106 131 1.5253222703 41.5061291049 (2) + 107 55 1.5297037338 41.6253547900 (1) + 108 132 1.6135442621 43.9067715498 (2) + 109 133 1.6155033094 43.9600799360 (2) + 110 56 1.6681256269 45.3920059932 (1) + 111 57 1.6854929018 45.8645935681 (1) + 112 134 1.7223211466 46.8667410580 (2) + 113 135 1.7428365512 47.4249935972 (2) + 114 58 1.7668548037 48.0785634756 (1) + 115 59 1.8744256568 51.0057152017 (1) + 116 60 2.1042041156 57.2583049421 (1) + 117 136 2.1183427422 57.6430365298 (2) + 118 61 2.1248164761 57.8191957868 (1) + 119 137 2.1436107978 58.3306152805 (2) + 120 138 2.2173940535 60.3383597398 (2) + 121 62 2.2508622629 61.2490760164 (1) + 122 63 2.3498586187 63.9429038098 (1) + 123 64 2.4671713771 67.1351462569 A A (1) + 124 139 2.4832462477 67.5725657221 (2) + 125 140 2.8381428508 77.2297932579 (2) + 126 141 2.9208337774 79.4799277637 (2) + 127 142 2.9219115504 79.5092554577 (2) + 128 65 2.9224036301 79.5226456277 (1) + 129 66 2.9232698465 79.5462165758 (1) + 130 67 2.9479586271 80.2180324493 (1) + 131 143 2.9492094891 80.2520701361 (2) + 132 144 2.9532878578 80.3630481894 (2) + 133 68 2.9570326029 80.4649478840 (1) + 134 69 2.9820513618 81.1457429251 (1) + 135 145 3.0135505645 82.0028798066 (2) + 136 70 3.2602433338 88.7157313323 (1) + 137 146 3.2861642218 89.4210745549 (2) + 138 71 3.3261433555 90.5089620888 (1) + 139 147 3.3448603048 91.0182761736 (2) + 140 148 3.4857990450 94.8534142702 (2) + 141 72 3.5114769644 95.5521459783 (1) + 142 73 3.5175455337 95.7172801456 (1) + 143 149 3.5261209969 95.9506303621 (2) + 144 74 3.5482223672 96.5520392215 (1) + 145 150 3.6890311301 100.3836404552 (2) + 146 75 3.7935628492 103.2280931427 (1) + 147 76 3.8181250534 103.8964646980 (1) + 148 151 3.8485710099 104.7249412923 (2) + 149 77 3.8680219304 105.2542277483 (1) + 150 152 3.8692680881 105.2881374227 (2) + 151 153 3.9321878195 107.0002703563 (2) + 152 78 4.0534427776 110.2997855119 (1) + 153 154 4.2664779860 116.0967682446 (2) + 154 79 4.4404381061 120.8304637696 (1) + 155 155 4.4493539719 121.0730768125 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 335.32/ 28.53 seconds. +--executable xvscf finished with status 0 in 28.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 13 MOs will be dropped: + 1 2 3 4 5 6 7 22 23 24 25 26 27 + There are 142 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 8787147 AO integrals were read. + 6543361 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 8742149 AO integrals were read. + 6530580 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 16861355 AO integrals were read. + 12703319 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -4.1574867 1 72 2.9224036 1 + 2 -2.6759822 1 73 2.9232698 1 + 3 -1.5242362 1 74 2.9479586 1 + 4 -1.4878108 1 75 2.9570326 1 + 5 -0.8447573 1 76 2.9820514 1 + 6 -0.7980779 1 77 3.2602433 1 + 7 -0.7085386 1 78 3.3261434 1 + 8 -0.6602037 1 79 3.5114770 1 + 9 -0.6451488 1 80 3.5175455 1 + 10 -0.6231927 1 81 3.5482224 1 + 11 -0.6146868 1 82 3.7935628 1 + 12 -0.5985655 1 83 3.8181251 1 + 13 -0.4286358 1 84 3.8680219 1 + 14 -0.3549836 1 85 4.0534428 1 + 15 -2.7024458 2 86 4.4404381 1 + 16 -2.6933829 2 87 0.1076809 2 + 17 -1.5241859 2 88 0.1107686 2 + 18 -1.4876856 2 89 0.1311516 2 + 19 -0.8227420 2 90 0.1334210 2 + 20 -0.7951814 2 91 0.1722389 2 + 21 -0.6568840 2 92 0.1831620 2 + 22 -0.6525893 2 93 0.3019476 2 + 23 -0.6467040 2 94 0.4257876 2 + 24 -0.6231908 2 95 0.4876122 2 + 25 -0.6093533 2 96 0.5034486 2 + 26 -0.5977256 2 97 0.5648856 2 + 27 -0.4279240 2 98 0.6837364 2 + 28 -0.3156537 2 99 0.7428628 2 + 29 0.0093831 1 100 0.7466194 2 + 30 0.0869044 1 101 0.7801425 2 + 31 0.1142666 1 102 0.8357892 2 + 32 0.1280158 1 103 0.8834637 2 + 33 0.1560400 1 104 0.9150640 2 + 34 0.2158331 1 105 1.0120394 2 + 35 0.2701796 1 106 1.0290946 2 + 36 0.2987304 1 107 1.2351284 2 + 37 0.4022384 1 108 1.2490986 2 + 38 0.4729150 1 109 1.2580010 2 + 39 0.4947472 1 110 1.2807787 2 + 40 0.5096228 1 111 1.2959204 2 + 41 0.5456407 1 112 1.3133460 2 + 42 0.6581678 1 113 1.3773650 2 + 43 0.7201758 1 114 1.3833929 2 + 44 0.7523377 1 115 1.4408747 2 + 45 0.8416987 1 116 1.4773012 2 + 46 0.8736890 1 117 1.4909910 2 + 47 0.8747591 1 118 1.5253223 2 + 48 0.9405380 1 119 1.6135443 2 + 49 0.9907352 1 120 1.6155033 2 + 50 1.0192677 1 121 1.7223211 2 + 51 1.1144300 1 122 1.7428366 2 + 52 1.2443938 1 123 2.1183427 2 + 53 1.2624170 1 124 2.1436108 2 + 54 1.2643037 1 125 2.2173941 2 + 55 1.2831086 1 126 2.4832462 2 + 56 1.3442040 1 127 2.8381429 2 + 57 1.3601963 1 128 2.9208338 2 + 58 1.3742587 1 129 2.9219116 2 + 59 1.3806287 1 130 2.9492095 2 + 60 1.4578117 1 131 2.9532879 2 + 61 1.4710217 1 132 3.0135506 2 + 62 1.5297037 1 133 3.2861642 2 + 63 1.6681256 1 134 3.3448603 2 + 64 1.6854929 1 135 3.4857990 2 + 65 1.7668548 1 136 3.5261210 2 + 66 1.8744257 1 137 3.6890311 2 + 67 2.1042041 1 138 3.8485710 2 + 68 2.1248165 1 139 3.8692681 2 + 69 2.2508623 1 140 3.9321878 2 + 70 2.3498586 1 141 4.2664780 2 + 71 2.4671714 1 142 4.4493540 2 +------------------------------------------------------------------------ + -4.1574867420971167 -2.6759822208918926 -1.5242361685777437 -1.4878107891360968 -0.84475733840000000 -0.79807786931482694 -0.70853859482445036 -0.66020367417320569 -0.64514880524238294 -0.62319272556394001 -0.61468677903043145 -0.59856545352622959 -0.42863583483653439 -0.35498362082375240 -2.7024458295105065 -2.6933828968535889 -1.5241859008407390 -1.4876856295753977 -0.82274197821802675 -0.79518137754751084 -0.65688403327543154 -0.65258931243503882 -0.64670397572555793 -0.62319075563453330 -0.60935333038953943 -0.59772555517247994 -0.42792398712533763 -0.31565366134473732 9.3830822964059007E-003 8.6904402902733893E-002 0.11426656199760107 0.12801576284578622 0.15604000446283592 0.21583313875354396 0.27017959177086248 0.29873038696374682 0.40223835043889450 0.47291503572669491 0.49474720487541712 0.50962276579051535 0.54564066105741471 0.65816784965362785 0.72017577401688426 0.75233765744701842 0.84169873397769013 0.87368901719588987 0.87475906624219801 0.94053801564393347 0.99073517198949757 1.0192677484574162 1.1144300152262578 1.2443938384739577 1.2624170297146933 1.2643036645919192 1.2831086208947271 1.3442039816542539 1.3601962700325481 1.3742586847512073 1.3806286768043357 1.4578117205968217 1.4710217438095767 1.5297037338436359 1.6681256269103986 1.6854929017717979 1.7668548036981624 1.8744256567886231 2.1042041156246891 2.1248164761378807 2.2508622629001871 2.3498586187192845 2.4671713771410024 2.9224036300828815 2.9232698465392373 2.9479586270978748 2.9570326029073355 2.9820513618230127 3.2602433337605574 3.3261433554614483 3.5114769643913966 3.5175455337425490 3.5482223671698203 3.7935628492412072 3.8181250534282953 3.8680219304200496 4.0534427776246202 4.4404381061207197 0.10768086683333440 0.11076861075708626 0.13115160083441169 0.13342095232760162 0.17223893176916547 0.18316196002528923 0.30194758768657248 0.42578757347028168 0.48761222430429924 0.50344856886616840 0.56488559616878542 0.68373644923206711 0.74286275260185453 0.74661935389213385 0.78014248799617236 0.83578922480987716 0.88346374057151678 0.91506398614694073 1.0120394053202963 1.0290945509869591 1.2351283534225761 1.2490985741444698 1.2580009959566862 1.2807787192034641 1.2959204417741621 1.3133460230895648 1.3773650371536488 1.3833928807749178 1.4408746945183033 1.4773012319150640 1.4909910476583126 1.5253222702695191 1.6135442621326179 1.6155033093994433 1.7223211465968262 1.7428365511629529 2.1183427421688243 2.1436107978452315 2.2173940535404024 2.4832462476749813 2.8381428508301045 2.9208337773692108 2.9219115503595332 2.9492094891460594 2.9532878578105470 3.0135505645265162 3.2861642218064500 3.3448603048087402 3.4857990450488439 3.5261209969254672 3.6890311300835954 3.8485710098929191 3.8692680880996981 3.9321878194652404 4.2664779859958148 4.4493539719312816 + @CHECKOUT-I, Total execution time (CPU/WALL): 165.17/ 17.38 seconds. +--executable xvtran finished with status 0 in 17.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10746154 + PPPH 10461779 + PPHH 2548812 + PHPH 1331078 + PHHH 647976 + HHHH 41461 + + TOTAL 25777260 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1720.808906868328 a.u. + E2(AA) = -0.327518689390 a.u. + E2(AB) = -1.407305525915 a.u. + E2(TOT) = -2.062342904696 a.u. + Total MP2 energy = -1722.871249773024 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 13 13 31 31]-0.09223 [ 28 28 92 92]-0.06880 [ 28 13 92 31]-0.06756 +[ 13 28 31 92]-0.06756 [ 27 13 89 31] 0.06668 [ 13 27 31 89] 0.06668 +[ 27 27 89 89]-0.06252 [ 14 13 33 31]-0.05834 [ 13 14 31 33]-0.05834 +[ 14 14 33 33]-0.05703 [ 28 14 92 33]-0.05632 [ 14 28 33 92]-0.05632 +[ 28 27 92 89] 0.05437 [ 27 28 89 92] 0.05437 [ 27 14 89 33] 0.04814 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5094432 symmetry allowed elements): 0.7198613799. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.10/ 2.83 seconds. +--executable xintprc finished with status 0 in 2.87 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.062342904696 a.u. + The total correlation energy is -1.541844183007 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.15019801E+00. + Largest element of DIIS residual : 0.15019801E+00. + The total correlation energy is -2.029967701954 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.22176986E+00. + Largest element of DIIS residual : 0.35130617E-01. + The total correlation energy is -1.818888217365 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.56635196E-01. + Largest element of DIIS residual : 0.15382903E-01. + The total correlation energy is -1.814576786146 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.21132278E-01. + Largest element of DIIS residual : 0.84585130E-02. + The total correlation energy is -1.844706576424 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.49464261E-02. + Largest element of DIIS residual : 0.46387241E-02. + The total correlation energy is -1.846856315915 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.38340609E-02. + Largest element of DIIS residual : 0.30226339E-02. + The total correlation energy is -1.845301928641 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.33673282E-02. + Largest element of DIIS residual : 0.13925010E-02. + The total correlation energy is -1.845882316542 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.10452139E-02. + Largest element of DIIS residual : 0.80773388E-03. + The total correlation energy is -1.846736468281 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.75509733E-03. + Largest element of DIIS residual : -0.57821152E-03. + The total correlation energy is -1.846369056523 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.50304190E-03. + Largest element of DIIS residual : -0.43695941E-03. + The total correlation energy is -1.846413143369 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.38468577E-03. + Largest element of DIIS residual : -0.38155104E-03. + The total correlation energy is -1.846479837917 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.30338818E-03. + Largest element of DIIS residual : -0.25776728E-03. + The total correlation energy is -1.846367291771 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26705947E-03. + Largest element of DIIS residual : -0.18399994E-03. + The total correlation energy is -1.846419420941 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.28841086E-03. + Largest element of DIIS residual : -0.16272520E-03. + The total correlation energy is -1.846461453289 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.16289871E-03. + Largest element of DIIS residual : -0.98052282E-04. + The total correlation energy is -1.846428541956 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.21264727E-03. + Largest element of DIIS residual : -0.96399952E-04. + The total correlation energy is -1.846447217870 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.17708449E-03. + Largest element of DIIS residual : -0.64182458E-04. + The total correlation energy is -1.846454667029 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.14911226E-03. + Largest element of DIIS residual : -0.98851230E-04. + The total correlation energy is -1.846434471945 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.39601836E-04. + Largest element of DIIS residual : -0.30981627E-04. + The total correlation energy is -1.846458699031 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.83554812E-04. + Largest element of DIIS residual : -0.19943669E-04. + The total correlation energy is -1.846459566761 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.17477953E-04. + Largest element of DIIS residual : 0.99058665E-05. + The total correlation energy is -1.846450226669 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.28618499E-04. + Largest element of DIIS residual : -0.43321988E-05. + The total correlation energy is -1.846453714067 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.70292031E-05. + Largest element of DIIS residual : 0.33399461E-05. + The total correlation energy is -1.846450849689 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.56811998E-05. + Largest element of DIIS residual : 0.12047268E-05. + The total correlation energy is -1.846449329548 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.47121992E-05. + Largest element of DIIS residual : 0.13173420E-05. + The total correlation energy is -1.846449984928 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.17433086E-05. + Largest element of DIIS residual : 0.59870936E-06. + The total correlation energy is -1.846448963143 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.59485120E-06. + Largest element of DIIS residual : -0.46141773E-06. + The total correlation energy is -1.846449121688 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.42338182E-06. + Largest element of DIIS residual : 0.36666650E-06. + The total correlation energy is -1.846448983147 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.25992991E-06. + Largest element of DIIS residual : 0.22395330E-06. + The total correlation energy is -1.846448966277 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.21532524E-06. + Largest element of DIIS residual : 0.13944976E-06. + The total correlation energy is -1.846449007408 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.12560922E-06. + Largest element of DIIS residual : 0.57171255E-07. + The total correlation energy is -1.846448932794 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.12407594E-06. + Largest element of DIIS residual : -0.12472236E-06. + The total correlation energy is -1.846448935010 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.33289320E-07. + Largest element of DIIS residual : -0.36589680E-07. + The total correlation energy is -1.846448951305 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : -0.67405768E-07. + Largest element of DIIS residual : 0.16968183E-07. + The total correlation energy is -1.846448933735 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.21548076E-07. + Largest element of DIIS residual : 0.13150451E-07. + The total correlation energy is -1.846448934847 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.14014720E-07. + Largest element of DIIS residual : -0.96921925E-08. + The total correlation energy is -1.846448939052 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : -0.11627916E-07. + Largest element of DIIS residual : -0.86033696E-08. + The total correlation energy is -1.846448938848 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : -0.11701791E-07. + Largest element of DIIS residual : -0.11257707E-07. + The total correlation energy is -1.846448941967 a.u. + Convergence information after 39 iterations: + Largest element of residual vector : -0.81578297E-08. + Largest element of DIIS residual : -0.74071427E-08. + Amplitude equations converged in 39iterations. + The total correlation energy is -1.846448941429 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 27 89 ] 0.12213 [ 12 35 ] 0.09235 [ 13 31 ]-0.08669 +[ 12 37 ]-0.07625 [ 12 36 ]-0.07429 [ 14 33 ]-0.06525 +[ 8 31 ]-0.05724 [ 14 35 ]-0.05167 [ 12 41 ] 0.04866 +[ 14 29 ] 0.04783 [ 22 89 ]-0.04750 [ 10 33 ] 0.04571 +[ 12 29 ] 0.04256 [ 27 87 ]-0.04194 [ 28 92 ]-0.04162 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1596 symmetry allowed elements): 0.3102880862. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 13 13 31 31]-0.06576 [ 27 27 89 89]-0.04917 [ 28 28 92 92]-0.04229 +[ 14 14 33 33]-0.04131 [ 27 13 89 31] 0.04094 [ 13 27 31 89] 0.04094 +[ 28 13 92 31]-0.03577 [ 13 28 31 92]-0.03577 [ 28 14 92 33]-0.03312 +[ 14 28 33 92]-0.03312 [ 14 14 33 29] 0.03118 [ 14 14 29 33] 0.03118 +[ 14 13 33 31]-0.03077 [ 13 14 31 33]-0.03077 [ 28 27 92 89] 0.03027 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5094432 symmetry allowed elements): 0.6879734438. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.062342904696 -1722.871249773024 DIIS + 1 -1.541844183007 -1722.350751051335 DIIS + 2 -2.029967701954 -1722.838874570281 DIIS + 3 -1.818888217365 -1722.627795085693 DIIS + 4 -1.814576786146 -1722.623483654473 DIIS + 5 -1.844706576424 -1722.653613444751 DIIS + 6 -1.846856315915 -1722.655763184243 DIIS + 7 -1.845301928641 -1722.654208796969 DIIS + 8 -1.845882316542 -1722.654789184869 DIIS + 9 -1.846736468281 -1722.655643336608 DIIS + 10 -1.846369056523 -1722.655275924851 DIIS + 11 -1.846413143369 -1722.655320011697 DIIS + 12 -1.846479837917 -1722.655386706244 DIIS + 13 -1.846367291771 -1722.655274160099 DIIS + 14 -1.846419420941 -1722.655326289269 DIIS + 15 -1.846461453289 -1722.655368321616 DIIS + 16 -1.846428541956 -1722.655335410283 DIIS + 17 -1.846447217870 -1722.655354086198 DIIS + 18 -1.846454667029 -1722.655361535356 DIIS + 19 -1.846434471945 -1722.655341340273 DIIS + 20 -1.846458699031 -1722.655365567358 DIIS + 21 -1.846459566761 -1722.655366435089 DIIS + 22 -1.846450226669 -1722.655357094996 DIIS + 23 -1.846453714067 -1722.655360582395 DIIS + 24 -1.846450849689 -1722.655357718016 DIIS + 25 -1.846449329548 -1722.655356197875 DIIS + 26 -1.846449984928 -1722.655356853255 DIIS + 27 -1.846448963143 -1722.655355831470 DIIS + 28 -1.846449121688 -1722.655355990016 DIIS + 29 -1.846448983147 -1722.655355851475 DIIS + 30 -1.846448966277 -1722.655355834605 DIIS + 31 -1.846449007408 -1722.655355875735 DIIS + 32 -1.846448932794 -1722.655355801121 DIIS + 33 -1.846448935010 -1722.655355803338 DIIS + 34 -1.846448951305 -1722.655355819633 DIIS + 35 -1.846448933735 -1722.655355802062 DIIS + 36 -1.846448934847 -1722.655355803174 DIIS + 37 -1.846448939052 -1722.655355807380 DIIS + 38 -1.846448938848 -1722.655355807175 DIIS + 39 -1.846448941429 -1722.655355809757 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1722.655355809757 + E(CCSD + T(CCSD)) = -1722.811831322750 + E(CCSD(T)) = -1722.766087426031 + @CHECKOUT-I, Total execution time (CPU/WALL): 17971.78/ 601.54 seconds. +--executable xvcc finished with status 0 in 601.57 seconds (walltime). + The final electronic energy is -1722.766087426030936 a.u. + This computation required 680.96 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Wed 05 Mar 2025 10:57:38 AM PST +Total of 681 seconds elapsed for this process. diff --git a/14433/CCSDt/C2v/GENBAS b/14433/CCSDt/C2v/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/CCSDt/C2v/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/CCSDt/C2v/ZMAT b/14433/CCSDt/C2v/ZMAT new file mode 100644 index 0000000..dfae702 --- /dev/null +++ b/14433/CCSDt/C2v/ZMAT @@ -0,0 +1,45 @@ +SPE on FeCO4 (C2v), S0 +Fe +C 1 rFeCShort +C 1 rFeCShort 2 aCCShort +C 1 rFeCLong 3 aCCLS 2 d4132 +C 1 rFeCLong 2 aCCLS 3 d4132 +O 1 rFeOShort 2 aCOShort 3 d0 +O 1 rFeOShort 3 aCOShort 2 d0 +O 1 rFeOLong 4 aCOLong 5 d0 +O 1 rFeOLong 5 aCOLong 4 d0 + +rFeCShort = 1.796531369024685 +rFeOShort = 2.954078447724298 +rFeCLong = 1.844669135626477 +rFeOLong = 2.998901502428020 +aCCShort = 125.934062788513884 +aCCLS = 92.171227592695573 +aCOShort = 123.076776576971298 +aCOLong = 169.817824805546564 +d0 = 0.00000 +d4132 = 94.261171532490849 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL + DROPMO = 1>13 + RELATIVTY = X2C1E + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/CCSDt/C3v/FeCO4-C3v-CCSDt.out b/14433/CCSDt/C3v/FeCO4-C3v-CCSDt.out new file mode 100644 index 0000000..a4d84f2 --- /dev/null +++ b/14433/CCSDt/C3v/FeCO4-C3v-CCSDt.out @@ -0,0 +1,1706 @@ + --invoking executable-- +/opt/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 + + node026 + Wed 05 Mar 2025 10:39:51 AM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Frequencies on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 aCAxCEq +C 1 rFeCEq 2 aCAxCEq 3 dC +C 1 rFeCEq 2 aCAxCEq 3 dnC +O 1 rFeOAx 3 aCAxCEq 2 d0 +O 1 rFeOEq 2 aCAxOEq 3 d0 +O 1 rFeOEq 2 aCAxOEq 4 d0 +O 1 rFeOEq 2 aCAxOEq 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL + DROPMO = 1>13 + RELATIVTY = X2C1E + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 1, 2, 3, 4, 5, 6, 7, 8, + 9, 10, 11, 12, 13, + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + 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 RHF [ 0] *** + RELATIVIST IRELAT X2C1E [ 11] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Frequencies on FeCO4 (C3v), S0 + There are 9 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7661879627 + rFeCE 1.8486138492 + aCAxC 91.9382356638 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9265733924 + d0 0.0000000000 + rFeOE 3.0057441988 + aCAxO 91.0404232632 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 578.548046005878746 a.u. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71052471 -0.00000000 0.00000000 + C 6 2.62708753 -0.00000000 0.00000000 + C 6 -0.82867812 1.74568797 -3.02362026 + C 6 -0.82867812 -3.49137594 -0.00000000 + C 6 -0.82867812 1.74568797 3.02362026 + O 8 4.81989865 -0.00000000 0.00000000 + O 8 -0.81366172 2.83954904 -4.91824321 + O 8 -0.81366172 -5.67909808 0.00000000 + O 8 -0.81366172 2.83954904 4.91824321 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76619 0.00000 + C [ 3] 1.84861 2.59955 0.00000 + C [ 4] 1.84861 2.59955 3.20006 0.00000 + C [ 5] 1.84861 2.59955 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51400 3.51400 3.51400 + O [ 7] 3.00574 3.51379 1.15772 4.24234 4.24234 + O [ 8] 3.00574 3.51379 4.24234 1.15772 4.24234 + O [ 9] 3.00574 3.51379 4.24234 4.24234 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23306 0.00000 + O [ 8] 4.23306 5.20524 0.00000 + O [ 9] 4.23306 5.20524 5.20524 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 + ECPDATA file not present. Using default ECPDATA. + There are 155 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.51/ 0.56 seconds. +--executable xjoda finished with status 0 in 0.59 seconds (walltime). + --invoking executable-- +/opt/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) *** +Frequencies on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710524706982202 -0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.627087526559316 -0.000000000000000 0.000000000000000 + 9 3 + 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6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.828678120359226 -3.491375944698786 -0.000000000000000 + 9 3 + 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11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.813661715265613 2.839549039187778 -4.918243206456620 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.813661715265613 -5.679098078375556 0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5480460059 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.99/ 0.12 SECONDS. + @TWOEL-I, 11919784 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782837 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647266 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34349887. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 45.43/ 16.30 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 46.48/ 16.42 seconds. +--executable xvmol finished with status 0 in 16.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.62/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + a + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + Spherical gaussians are used. + Evaluated one-electron integrals: dipole integrals + keyword missing for gradient integrals in sfree + pVp integrals for spin-free DHF + derivative pVp integrals for spin-free DHF + Evaluation of 1e integral derivatives required 20.48 seconds. + Evaluation of 2e integral derivatives required 0.00 seconds. + + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.48/ 12.95 seconds. +--executable xvdint finished with status 0 in 13.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvpropx2c + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 5.04/ 0.35 seconds. +--executable xvpropx2c finished with status 0 in 0.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 29 12 + Beta population by irrep: 29 12 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 578.548046005878973 0.0000000000D+00 + current occupation vector + 29 12 + 29 12 + 1 -1338.200765192001199 0.6680594401D+03 + current occupation vector + 29 12 + 29 12 + 2 -1510.871631863299626 0.6538388740D+03 + current occupation vector + 28 13 + 28 13 + 3 -1346.481797323077444 0.5119206491D+03 + current occupation vector + 28 13 + 28 13 + 4 -1498.231749227375531 0.5119377101D+03 + current occupation vector + 29 12 + 29 12 + 5 -1346.217681257882305 0.5180803241D+03 + current occupation vector + 28 13 + 28 13 + 6 -1498.481349391346157 0.5184498292D+03 + current occupation vector + 29 12 + 29 12 + 7 -1346.214597302737275 0.5180071251D+03 + current occupation vector + 28 13 + 28 13 + 8 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13 + 28 13 + 110 -1720.829211317407498 0.2355182716D-08 + current occupation vector + 28 13 + 28 13 + 111 -1720.829211317416139 0.1957118911D-08 + current occupation vector + 28 13 + 28 13 + 112 -1720.829211317426143 0.9513017041D-09 + current occupation vector + 28 13 + 28 13 + 113 -1720.829211317427053 0.2361164597D-08 + current occupation vector + 28 13 + 28 13 + 114 -1720.829211317427507 0.8605058888D-09 + current occupation vector + 28 13 + 28 13 + 115 -1720.829211317421141 0.5105871281D-09 + current occupation vector + 28 13 + 28 13 + 116 -1720.829211317437057 0.6521272411D-09 + current occupation vector + 28 13 + 28 13 + 117 -1720.829211317414774 0.1973970765D-08 + current occupation vector + 28 13 + 28 13 + 118 -1720.829211317426598 0.1013689577D-08 + current occupation vector + 28 13 + 28 13 + 119 -1720.829211317434329 0.7037259664D-09 + current occupation vector + 28 13 + 28 13 + 120 -1720.829211317437057 0.5879483567D-09 + current occupation vector + 28 13 + 28 13 + 121 -1720.829211317432964 0.4035283219D-09 + current occupation vector + 28 13 + 28 13 + 122 -1720.829211317427053 0.5399396485D-09 + current occupation vector + 28 13 + 28 13 + 123 -1720.829211317418867 0.5391997959D-09 + current occupation vector + 28 13 + 28 13 + 124 -1720.829211317423415 0.5471019193D-09 + current occupation vector + 28 13 + 28 13 + 125 -1720.829211317432510 0.2923283837D-09 + current occupation vector + 28 13 + 28 13 + 126 -1720.829211317415229 0.6836571309D-09 + current occupation vector + 28 13 + 28 13 + 127 -1720.829211317432510 0.2359432649D-09 + current occupation vector + 28 13 + 28 13 + 128 -1720.829211317427507 0.1369945490D-08 + current occupation vector + 28 13 + 28 13 + 129 -1720.829211317431145 0.1399659055D-08 + current occupation vector + 28 13 + 28 13 + 130 -1720.829211317421596 0.1664881566D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000554 + E(SCF)= -1720.829211317427962 0.7419087567D-10 + + + Final occupancies: + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -263.5180282983 -7170.6901008363 A1 A' (1) + 2 2 -32.4406392809 -882.7546732138 A1 A' (1) + 3 3 -27.6246729674 -751.7055674146 A (1) + 4 4 -27.6151658828 -751.4468664923 E A (1) + 5 98 -27.6151658828 -751.4468664922 E A (2) + 6 5 -20.6879431678 -562.9475532956 A (1) + 7 99 -20.6848509464 -562.8634096745 A'' (2) + 8 6 -20.6848509464 -562.8634096738 A'' (1) + 9 7 -20.6848501944 -562.8633892113 A (1) + 10 8 -11.4020127405 -310.2645402144 A (1) + 11 100 -11.4018235776 -310.2593928290 A (2) + 12 9 -11.4018235776 -310.2593928284 A'' (1) + 13 10 -11.4018232098 -310.2593828202 A (1) + 14 11 -4.1971279808 -114.2096586648 A (1) + 15 12 -2.7366568302 -74.4682182409 A (1) + 16 13 -2.7248972482 -74.1482237471 E A (1) + 17 101 -2.7248972482 -74.1482237471 E A (2) + 18 14 -1.5074961572 -41.0210559073 A (1) + 19 102 -1.5049468669 -40.9516861919 A (2) + 20 15 -1.5049468669 -40.9516861913 A (1) + 21 16 -1.5049464104 -40.9516737686 A (1) + 22 17 -0.8406677268 -22.8757318249 A (1) + 23 103 -0.8071132640 -21.9626684729 E A (2) + 24 18 -0.8071132639 -21.9626684724 E A (1) + 25 19 -0.8034616117 -21.8633019642 A (1) + 26 20 -0.7052416473 -19.1906008556 A (1) + 27 104 -0.6551143009 -17.8265664125 E A (2) + 28 21 -0.6551143009 -17.8265664122 E A (1) + 29 22 -0.6411369101 -17.4462222739 E A (1) + 30 105 -0.6411369101 -17.4462222734 E A (2) + 31 23 -0.6363581022 -17.3161842981 A (1) + 32 106 -0.6316710263 -17.1886424782 A2 A'' (2) + 33 107 -0.6302042807 -17.1487303012 E A (2) + 34 24 -0.6302042806 -17.1487303009 E A (1) + 35 108 -0.6161260664 -16.7656426154 E A (2) + 36 25 -0.6161260664 -16.7656426152 E A (1) + 37 26 -0.6001355919 -16.3305196844 A (1) + 38 27 -0.4903694325 -13.3436306349 E A (1) + 39 109 -0.4903694325 -13.3436306347 E A (2) + 40 28 -0.3317358403 -9.0269911389 E A (1) + 41 110 -0.3317358402 -9.0269911361 E A (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0236857873 0.6445230390 A (1) + 43 30 0.0877835490 2.3887118072 A (1) + 44 111 0.1085050198 2.9525716952 E A (2) + 45 31 0.1085050198 2.9525716953 E A (1) + 46 32 0.1146984115 3.1211024520 E A (1) + 47 112 0.1146984116 3.1211024525 E A (2) + 48 33 0.1320588368 3.5935036384 A (1) + 49 113 0.1369772709 3.7273410366 A2 A'' (2) + 50 34 0.1548755806 4.2143788024 E A (1) + 51 114 0.1548755806 4.2143788037 E A (2) + 52 115 0.1928483987 5.2476717150 E A (2) + 53 35 0.1928483987 5.2476717153 E A (1) + 54 36 0.2544322955 6.9234547430 A (1) + 55 37 0.3019863035 8.2174650852 A (1) + 56 38 0.3646441703 9.9224723220 E A (1) + 57 116 0.3646441703 9.9224723227 E A (2) + 58 39 0.3909336003 10.6378440804 E A (1) + 59 117 0.3909336003 10.6378440813 E A (2) + 60 40 0.3932871428 10.7018872279 A (1) + 61 41 0.5142914917 13.9945829590 A (1) + 62 42 0.5355250195 14.5723766267 A (1) + 63 43 0.5379779032 14.6391229852 E A (1) + 64 118 0.5379779033 14.6391229870 E A (2) + 65 44 0.6481850181 17.6380110425 E A (1) + 66 119 0.6481850182 17.6380110442 E A (2) + 67 45 0.6733612781 18.3230919063 A (1) + 68 120 0.7205553331 19.6073074300 E A (2) + 69 46 0.7205553331 19.6073074303 E A (1) + 70 121 0.7716374348 20.9973220835 A2 A'' (2) + 71 47 0.7786045915 21.1869080566 A (1) + 72 122 0.7948543498 21.6290864585 E A (2) + 73 48 0.7948543498 21.6290864586 E A (1) + 74 49 0.8237612044 22.4156819633 A (1) + 75 50 0.8684823937 23.6326073921 E A (1) + 76 123 0.8684823938 23.6326073926 E A (2) + 77 51 0.9086496191 24.7256131617 A (1) + 78 52 0.9221810579 25.0938223296 E A (1) + 79 124 0.9221810579 25.0938223298 E A (2) + 80 53 0.9877409613 26.8777979966 A (1) + 81 54 1.0178630326 27.6974612296 A (1) + 82 125 1.0179748423 27.7005037249 E A (2) + 83 55 1.0179748423 27.7005037252 E A (1) + 84 56 1.1726337995 31.9089879073 A (1) + 85 57 1.2272690536 33.3956887513 E A (1) + 86 126 1.2272690536 33.3956887518 E A (2) + 87 127 1.2444901308 33.8642980863 E A (2) + 88 58 1.2444901308 33.8642980865 E A (1) + 89 128 1.2808867560 34.8547006086 E A (2) + 90 59 1.2808867560 34.8547006087 E A (1) + 91 129 1.2877225462 35.0407119173 A2 A'' (2) + 92 60 1.2880750559 35.0503041935 A (1) + 93 130 1.2965994001 35.2822633921 E A (2) + 94 61 1.2965994001 35.2822633922 E A (1) + 95 131 1.3181461248 35.8685795782 A (2) + 96 62 1.3237597921 36.0213352316 A (1) + 97 63 1.3532261270 36.8231549685 E A (1) + 98 132 1.3532261270 36.8231549686 E A (2) + 99 64 1.4073402654 38.2956755366 E A (1) + 100 133 1.4073402654 38.2956755368 E A (2) + 101 65 1.4339333767 39.0193108841 E A (1) + 102 134 1.4339333767 39.0193108843 E A (2) + 103 135 1.4453508181 39.3299952588 A (2) + 104 66 1.4794956217 40.2591225998 E A (1) + 105 136 1.4794956217 40.2591226001 E A (2) + 106 67 1.5381688745 41.8557029781 A (1) + 107 68 1.5607093923 42.4690616505 E A (1) + 108 137 1.5607093926 42.4690616577 E A (2) + 109 69 1.5731355141 42.8071936137 A (1) + 110 70 1.6880230242 45.9334417004 A (1) + 111 71 1.6890076117 45.9602336872 E A (1) + 112 138 1.6890076117 45.9602336873 E A (2) + 113 72 1.7856339263 48.5895693804 E A (1) + 114 139 1.7856339264 48.5895693821 E A (2) + 115 73 1.8034663475 49.0748142299 A (1) + 116 74 2.1010347637 57.1720624912 A (1) + 117 140 2.1058061040 57.3018972610 E A (2) + 118 75 2.1058061040 57.3018972612 E A (1) + 119 76 2.1216918321 57.7341698990 A (1) + 120 77 2.1843638632 59.4395625679 E A (1) + 121 141 2.1843638633 59.4395625682 E A (2) + 122 78 2.3115203568 62.8996666650 A (1) + 123 79 2.3959897992 65.1981970480 E A (1) + 124 142 2.3959897992 65.1981970487 E A (2) + 125 80 2.8439676904 77.3882952018 A (1) + 126 143 2.9348142984 79.8603570816 A (2) + 127 144 2.9360255712 79.8933174896 E A (2) + 128 81 2.9360255712 79.8933174899 E A (1) + 129 145 2.9385872430 79.9630241239 E A (2) + 130 82 2.9385872430 79.9630241241 E A (1) + 131 83 2.9393549787 79.9839152740 E A (1) + 132 146 2.9393549787 79.9839152745 E A (2) + 133 84 2.9525223167 80.3422167570 A (1) + 134 85 3.0579202946 83.2102415423 A (1) + 135 86 3.0620270888 83.3219930933 E A (1) + 136 147 3.0620270888 83.3219930934 E A (2) + 137 148 3.2316484722 87.9376255917 A (2) + 138 149 3.2947189045 89.6538593066 E A (2) + 139 87 3.2947189045 89.6538593068 E A (1) + 140 88 3.4792668561 94.6756643725 E A (1) + 141 150 3.4792668561 94.6756643727 E A (2) + 142 89 3.4833549326 94.7869065906 A (1) + 143 90 3.5590897654 96.8477561612 E A (1) + 144 151 3.5590897654 96.8477561616 E A (2) + 145 152 3.7343308156 101.6163075657 E A (2) + 146 91 3.7343308156 101.6163075658 E A (1) + 147 92 3.8262776610 104.1183084271 A (1) + 148 153 3.8448564765 104.6238637013 E A (2) + 149 93 3.8448564766 104.6238637017 E A (1) + 150 94 3.8461237145 104.6583469983 A (1) + 151 154 3.9325793078 107.0109232962 A (2) + 152 95 4.1574762565 113.1306803913 E A (1) + 153 155 4.1574762565 113.1306803916 E A (2) + 154 96 4.2881536516 116.6865930920 A (1) + 155 97 4.4917212244 122.2259483639 A (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 407.63/ 39.74 seconds. +--executable xvscf finished with status 0 in 39.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 13 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 29 30 31 + There are 142 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919784 AO integrals were read. + 8515251 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647266 AO integrals were read. + 5895106 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782837 AO integrals were read. + 11450460 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -4.1971280 1 72 1.7856339 1 + 2 -2.7366568 1 73 1.8034663 1 + 3 -2.7248972 1 74 2.1010348 1 + 4 -1.5074962 1 75 2.1058061 1 + 5 -1.5049469 1 76 2.1216918 1 + 6 -1.5049464 1 77 2.1843639 1 + 7 -0.8406677 1 78 2.3115204 1 + 8 -0.8071133 1 79 2.3959898 1 + 9 -0.8034616 1 80 2.8439677 1 + 10 -0.7052416 1 81 2.9360256 1 + 11 -0.6551143 1 82 2.9385872 1 + 12 -0.6411369 1 83 2.9393550 1 + 13 -0.6363581 1 84 2.9525223 1 + 14 -0.6302043 1 85 3.0579203 1 + 15 -0.6161261 1 86 3.0620271 1 + 16 -0.6001356 1 87 3.2947189 1 + 17 -0.4903694 1 88 3.4792669 1 + 18 -0.3317358 1 89 3.4833549 1 + 19 -2.7248972 2 90 3.5590898 1 + 20 -1.5049469 2 91 3.7343308 1 + 21 -0.8071133 2 92 3.8262777 1 + 22 -0.6551143 2 93 3.8448565 1 + 23 -0.6411369 2 94 3.8461237 1 + 24 -0.6316710 2 95 4.1574763 1 + 25 -0.6302043 2 96 4.2881537 1 + 26 -0.6161261 2 97 4.4917212 1 + 27 -0.4903694 2 98 0.1085050 2 + 28 -0.3317358 2 99 0.1146984 2 + 29 0.0236858 1 100 0.1369773 2 + 30 0.0877835 1 101 0.1548756 2 + 31 0.1085050 1 102 0.1928484 2 + 32 0.1146984 1 103 0.3646442 2 + 33 0.1320588 1 104 0.3909336 2 + 34 0.1548756 1 105 0.5379779 2 + 35 0.1928484 1 106 0.6481850 2 + 36 0.2544323 1 107 0.7205553 2 + 37 0.3019863 1 108 0.7716374 2 + 38 0.3646442 1 109 0.7948543 2 + 39 0.3909336 1 110 0.8684824 2 + 40 0.3932871 1 111 0.9221811 2 + 41 0.5142915 1 112 1.0179748 2 + 42 0.5355250 1 113 1.2272691 2 + 43 0.5379779 1 114 1.2444901 2 + 44 0.6481850 1 115 1.2808868 2 + 45 0.6733613 1 116 1.2877225 2 + 46 0.7205553 1 117 1.2965994 2 + 47 0.7786046 1 118 1.3181461 2 + 48 0.7948543 1 119 1.3532261 2 + 49 0.8237612 1 120 1.4073403 2 + 50 0.8684824 1 121 1.4339334 2 + 51 0.9086496 1 122 1.4453508 2 + 52 0.9221811 1 123 1.4794956 2 + 53 0.9877410 1 124 1.5607094 2 + 54 1.0178630 1 125 1.6890076 2 + 55 1.0179748 1 126 1.7856339 2 + 56 1.1726338 1 127 2.1058061 2 + 57 1.2272691 1 128 2.1843639 2 + 58 1.2444901 1 129 2.3959898 2 + 59 1.2808868 1 130 2.9348143 2 + 60 1.2880751 1 131 2.9360256 2 + 61 1.2965994 1 132 2.9385872 2 + 62 1.3237598 1 133 2.9393550 2 + 63 1.3532261 1 134 3.0620271 2 + 64 1.4073403 1 135 3.2316485 2 + 65 1.4339334 1 136 3.2947189 2 + 66 1.4794956 1 137 3.4792669 2 + 67 1.5381689 1 138 3.5590898 2 + 68 1.5607094 1 139 3.7343308 2 + 69 1.5731355 1 140 3.8448565 2 + 70 1.6880230 1 141 3.9325793 2 + 71 1.6890076 1 142 4.1574763 2 +------------------------------------------------------------------------ + -4.1971279808137609 -2.7366568302036320 -2.7248972482260387 -1.5074961571899115 -1.5049468668786523 -1.5049464103525525 -0.84066772676125745 -0.80711326394211957 -0.80346161173681485 -0.70524164734701889 -0.65511430088484601 -0.64113691014512542 -0.63635810217858835 -0.63020428064370637 -0.61612606638643608 -0.60013559194329869 -0.49036943248208814 -0.33173584033763165 -2.7248972482251781 -1.5049468669017565 -0.80711326396207039 -0.65511430089415534 -0.64113691012824692 -0.63167102626025218 -0.63020428065553036 -0.61612606639598266 -0.49036943247492887 -0.33173584023285507 2.3685787287634152E-002 8.7783548970111050E-002 0.10850501982439319 0.11469841154836105 0.13205883675843641 0.15487558057697273 0.19284839870628462 0.25443229552886842 0.30198630346865080 0.36464417027909896 0.39093360025134183 0.39328714275992949 0.51429149166431198 0.53552501952988552 0.53797790321859584 0.64818501813256790 0.67336127814298885 0.72055533311599418 0.77860459151132855 0.79485434976379465 0.82376120441125023 0.86848239373554759 0.90864961910318454 0.92218105785712645 0.98774096125451538 1.0178630326288451 1.0179748422921597 1.1726337995477278 1.2272690535573743 1.2444901307917162 1.2808867559707153 1.2880750558784946 1.2965994000934526 1.3237597920733339 1.3532261269942181 1.4073402654192924 1.4339333767238533 1.4794956216686688 1.5381688745042572 1.5607093923230455 1.5731355140769454 1.6880230242336165 1.6890076116892889 1.7856339262914542 1.8034663474672501 2.1010347636789843 2.1058061039702145 2.1216918320658853 2.1843638632455571 2.3115203567716143 2.3959897991807759 2.8439676904391717 2.9360255711915575 2.9385872430177971 2.9393549786965121 2.9525223167098171 3.0579202945725212 3.0620270887558525 3.2947189045465399 3.4792668561088456 3.4833549326484397 3.5590897653951150 3.7343308156021382 3.8262776609542506 3.8448564765615960 3.8461237144723492 4.1574762564749452 4.2881536516092238 4.4917212244293401 0.10850501982347148 0.11469841156722300 0.13697727093805034 0.15487558062699291 0.19284839869678810 0.36464417030385476 0.39093360028434576 0.53797790328550221 0.64818501819221452 0.72055533310531894 0.77163743477611535 0.79485434975917701 0.86848239375560454 0.92218105786494087 1.0179748422808184 1.2272690535753157 1.2444901307835847 1.2808867559688157 1.2877225461937472 1.2965994000902727 1.3181461247651647 1.3532261269977979 1.4073402654274534 1.4339333767323590 1.4453508180990908 1.4794956216783131 1.5607093925895861 1.6890076116913282 1.7856339263558618 2.1058061039621254 2.1843638632560385 2.3959897992067898 2.9348142984025878 2.9360255711824550 2.9385872430103857 2.9393549787128639 3.0620270887591419 3.2316484722249728 3.2947189045383332 3.4792668561161011 3.5590897654097322 3.7343308155977208 3.8448564765475011 3.9325793078292057 4.1574762564843670 + @CHECKOUT-I, Total execution time (CPU/WALL): 136.43/ 20.25 seconds. +--executable xvtran finished with status 0 in 20.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10775007 + PPPH 10494868 + PPHH 2558014 + PHPH 1338597 + PHHH 652390 + HHHH 41941 + + TOTAL 25860817 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1720.829211317428 a.u. + E2(AA) = -0.315134705723 a.u. + E2(AB) = -1.374901856947 a.u. + E2(TOT) = -2.005171268393 a.u. + Total MP2 energy = -1722.834382585821 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 28 28 101 101]-0.07986 [ 18 18 34 34]-0.07986 [ 28 18 101 34]-0.05646 +[ 18 28 34 101]-0.05646 [ 18 27 34 98] 0.04336 [ 27 18 98 34] 0.04336 +[ 28 17 101 31] 0.04336 [ 17 28 31 101] 0.04336 [ 28 28 101 99]-0.04187 +[ 28 28 99 101]-0.04187 [ 18 18 34 32]-0.04187 [ 18 18 32 34]-0.04187 +[ 28 27 101 98] 0.04010 [ 27 28 98 101] 0.04010 [ 18 17 34 31] 0.04010 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5112864 symmetry allowed elements): 0.7046964065. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 6.35/ 2.82 seconds. +--executable xintprc finished with status 0 in 2.86 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.005171268393 a.u. + The total correlation energy is -1.575296047629 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.11253017E+00. + Largest element of DIIS residual : 0.11253017E+00. + The total correlation energy is -1.970393075724 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11436876E+00. + Largest element of DIIS residual : 0.23180592E-01. + The total correlation energy is -1.797981814892 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.45163723E-01. + Largest element of DIIS residual : 0.18005281E-01. + The total correlation energy is -1.800514668576 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14077364E-01. + Largest element of DIIS residual : 0.77897081E-02. + The total correlation energy is -1.823608046187 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38144948E-02. + Largest element of DIIS residual : 0.37808223E-02. + The total correlation energy is -1.825484510435 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.38596953E-02. + Largest element of DIIS residual : 0.28212721E-02. + The total correlation energy is -1.825747557601 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.15116459E-02. + Largest element of DIIS residual : -0.10194672E-02. + The total correlation energy is -1.827722215652 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.93502357E-03. + Largest element of DIIS residual : 0.34875280E-03. + The total correlation energy is -1.827488498804 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.21450214E-03. + Largest element of DIIS residual : -0.24585127E-03. + The total correlation energy is -1.827245204935 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.20708579E-03. + Largest element of DIIS residual : 0.12612415E-03. + The total correlation energy is -1.827460482991 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.12428695E-03. + Largest element of DIIS residual : 0.93458243E-04. + The total correlation energy is -1.827406473367 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.58113099E-04. + Largest element of DIIS residual : 0.39246345E-04. + The total correlation energy is -1.827415594241 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.33986270E-04. + Largest element of DIIS residual : 0.25336276E-04. + The total correlation energy is -1.827435767165 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.16318997E-04. + Largest element of DIIS residual : 0.96901634E-05. + The total correlation energy is -1.827426957799 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.10258989E-04. + Largest element of DIIS residual : -0.72534858E-05. + The total correlation energy is -1.827425484436 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.35716545E-05. + Largest element of DIIS residual : 0.25362321E-05. + The total correlation energy is -1.827430981984 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.31289987E-05. + Largest element of DIIS residual : 0.18247815E-05. + The total correlation energy is -1.827428300532 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.19067432E-05. + Largest element of DIIS residual : -0.83100944E-06. + The total correlation energy is -1.827428914270 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.89921063E-06. + Largest element of DIIS residual : -0.79923179E-06. + The total correlation energy is -1.827428935977 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.57299803E-06. + Largest element of DIIS residual : -0.45420547E-06. + The total correlation energy is -1.827428682624 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.41623957E-06. + Largest element of DIIS residual : -0.34144627E-06. + The total correlation energy is -1.827428475605 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.20384807E-06. + Largest element of DIIS residual : 0.18130297E-06. + The total correlation energy is -1.827428603613 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.22165351E-06. + Largest element of DIIS residual : 0.14091770E-06. + The total correlation energy is -1.827428382233 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.10994855E-06. + Largest element of DIIS residual : -0.93441354E-07. + The total correlation energy is -1.827428420630 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.77696674E-07. + Largest element of DIIS residual : 0.27488149E-07. + The total correlation energy is -1.827428374555 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.43044132E-07. + Largest element of DIIS residual : 0.45461184E-07. + The total correlation energy is -1.827428369849 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.24008469E-07. + Largest element of DIIS residual : 0.10796115E-07. + The total correlation energy is -1.827428361037 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.95009340E-08. + Largest element of DIIS residual : -0.91179075E-08. + Amplitude equations converged in 28iterations. + The total correlation energy is -1.827428359164 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 27 98 ] 0.11999 [ 17 31 ] 0.11999 [ 16 37 ] 0.07869 +[ 17 32 ]-0.07198 [ 27 99 ]-0.07198 [ 16 29 ] 0.06931 +[ 16 36 ]-0.06341 [ 24 100 ] 0.05091 [ 13 36 ] 0.05053 +[ 22 98 ]-0.04927 [ 11 31 ]-0.04927 [ 11 32 ] 0.04592 +[ 22 99 ] 0.04592 [ 16 40 ]-0.04441 [ 13 37 ]-0.04411 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1692 symmetry allowed elements): 0.3158685797. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 28 28 101 101]-0.05637 [ 18 18 34 34]-0.05637 [ 27 27 98 98]-0.03332 +[ 17 17 31 31]-0.03332 [ 24 24 100 100]-0.02856 [ 27 18 98 34] 0.02839 +[ 18 27 34 98] 0.02839 [ 28 17 101 31] 0.02839 [ 17 28 31 101] 0.02839 +[ 28 28 101 99]-0.02774 [ 28 28 99 101]-0.02774 [ 18 18 34 32]-0.02774 +[ 18 18 32 34]-0.02774 [ 28 18 101 34]-0.02744 [ 18 28 34 101]-0.02744 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5112864 symmetry allowed elements): 0.6868418969. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.005171268393 -1722.834382585821 DIIS + 1 -1.575296047629 -1722.404507365057 DIIS + 2 -1.970393075724 -1722.799604393153 DIIS + 3 -1.797981814892 -1722.627193132319 DIIS + 4 -1.800514668576 -1722.629725986004 DIIS + 5 -1.823608046187 -1722.652819363615 DIIS + 6 -1.825484510435 -1722.654695827863 DIIS + 7 -1.825747557601 -1722.654958875029 DIIS + 8 -1.827722215652 -1722.656933533080 DIIS + 9 -1.827488498804 -1722.656699816232 DIIS + 10 -1.827245204935 -1722.656456522363 DIIS + 11 -1.827460482991 -1722.656671800419 DIIS + 12 -1.827406473367 -1722.656617790795 DIIS + 13 -1.827415594241 -1722.656626911669 DIIS + 14 -1.827435767165 -1722.656647084593 DIIS + 15 -1.827426957799 -1722.656638275227 DIIS + 16 -1.827425484436 -1722.656636801864 DIIS + 17 -1.827430981984 -1722.656642299412 DIIS + 18 -1.827428300532 -1722.656639617960 DIIS + 19 -1.827428914270 -1722.656640231698 DIIS + 20 -1.827428935977 -1722.656640253405 DIIS + 21 -1.827428682624 -1722.656640000052 DIIS + 22 -1.827428475605 -1722.656639793033 DIIS + 23 -1.827428603613 -1722.656639921041 DIIS + 24 -1.827428382233 -1722.656639699661 DIIS + 25 -1.827428420630 -1722.656639738058 DIIS + 26 -1.827428374555 -1722.656639691983 DIIS + 27 -1.827428369849 -1722.656639687277 DIIS + 28 -1.827428359164 -1722.656639676592 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1722.656639676592 + E(CCSD + T(CCSD)) = -1722.800978523049 + E(CCSD(T)) = -1722.761486389608 + @CHECKOUT-I, Total execution time (CPU/WALL): 16023.13/ 526.02 seconds. +--executable xvcc finished with status 0 in 526.04 seconds (walltime). + The final electronic energy is -1722.761486389608308 a.u. + This computation required 620.23 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Wed 05 Mar 2025 10:50:11 AM PST +Total of 621 seconds elapsed for this process. diff --git a/14433/CCSDt/C3v/GENBAS b/14433/CCSDt/C3v/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/CCSDt/C3v/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/CCSDt/C3v/ZMAT b/14433/CCSDt/C3v/ZMAT new file mode 100644 index 0000000..e32f602 --- /dev/null +++ b/14433/CCSDt/C3v/ZMAT @@ -0,0 +1,44 @@ +Frequencies on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 aCAxCEq +C 1 rFeCEq 2 aCAxCEq 3 dC +C 1 rFeCEq 2 aCAxCEq 3 dnC +O 1 rFeOAx 3 aCAxCEq 2 d0 +O 1 rFeOEq 2 aCAxOEq 3 d0 +O 1 rFeOEq 2 aCAxOEq 4 d0 +O 1 rFeOEq 2 aCAxOEq 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL + DROPMO = 1>13 + RELATIVTY = X2C1E + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/EOM-CCSD_vs_CC3/CC3/FeCO5_CC3.out b/14433/EOM-CCSD_vs_CC3/CC3/FeCO5_CC3.out new file mode 100644 index 0000000..11c7788 --- /dev/null +++ b/14433/EOM-CCSD_vs_CC3/CC3/FeCO5_CC3.out @@ -0,0 +1,2549 @@ + --invoking executable-- +/opt/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 + + node006 + Fri 13 Jun 2025 12:33:43 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +SPE on FeCO5 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 a90 +C 1 rFeCEq 3 a120 2 dn90 +C 1 rFeCEq 3 a120 2 d90 +C 1 rFeCAx 3 a90 4 dn90 +O 1 rFeOAx 3 a90 4 d90 +O 1 rFeOAx 3 a90 4 dn90 +O 1 rFeOEq 2 a90 3 d0 +O 1 rFeOEq 2 a90 4 d0 +O 1 rFeOEq 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CC3 + EXCITE = EOMEE + BASIS = SPECIAL + DROPMO = 1>15 + RELATIVTY = X2C1E + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON + ESTATE_SYM = 1/0/0/0 + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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 CC3 [ 32] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 cycles + CC_PROGRAM ICCPRO ECC [ 1] *** + 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 1, 2, 3, 4, 5, 6, 7, 8, + 9, 10, 11, 12, 13, 14, 15, + 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] *** + ESTATE_SYM IEXSYM 1, 0, 0, 0, + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT EOMEE [ 3] *** + 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 ON [ 1] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC ON [ 1] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 23, 11, 11, 3, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + 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 RHF [ 0] *** + RELATIVIST IRELAT X2C1E [ 11] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 11 entries found in Z-matrix + Job Title : SPE on FeCO5 + There are 9 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 a90 + C 1 rFeCE 3 a120 2 dn90 + C 1 rFeCE 3 a120 2 d90 + C 1 rFeCA 3 a90 4 dn90 + O 1 rFeOA 3 a90 4 d90 + O 1 rFeOA 3 a90 4 dn90 + O 1 rFeOE 2 a90 3 d0 + O 1 rFeOE 2 a90 4 d0 + O 1 rFeOE 2 a90 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.8295658558 + rFeCE 1.8304279377 + a90 90.0000000000 + a120 120.0000000000 + dn90 -90.0000000000 + d90 90.0000000000 + rFeOA 2.9838000837 + rFeOE 2.9875299886 + d0 0.0000000000 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263568807 0.0263568807 0.0307118455 + Rotational constants (in MHz): + 790.1595147912 790.1595147912 920.7180943059 +******************************************************************************** + The full molecular point group is D3h . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 794.324169968254409 a.u. + *There are 4 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 4 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 4] rFeCA[ 1] rFeOE[25] rFeOA[13] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + rFeCE[ 4] rFeCA[ 1] rFeOE[25] rFeOA[13] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45737912 0.00000000 + C 6 -2.99558899 0.00000000 -1.72950411 + C 6 -0.00000000 0.00000000 3.45900822 + C 6 2.99558899 -0.00000000 -1.72950411 + C 6 -0.00000000 3.45737912 0.00000000 + O 8 -0.00000000 -5.63856615 0.00000000 + O 8 -0.00000000 5.63856615 0.00000000 + O 8 -4.88924571 -0.00000000 -2.82280733 + O 8 -0.00000000 -0.00000000 5.64561465 + O 8 4.88924571 -0.00000000 -2.82280733 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83043 2.58801 0.00000 + C [ 4] 1.83043 2.58801 3.17039 0.00000 + C [ 5] 1.83043 2.58801 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65913 2.58801 2.58801 2.58801 + O [ 7] 2.98380 1.15423 3.50050 3.50050 3.50050 + O [ 8] 2.98380 4.81337 3.50050 3.50050 3.50050 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15423 5.96760 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263568807 0.0307118455 0.0263568807 + Rotational constants (in MHz): + 790.1595147912 920.7180943059 790.1595147912 + ECPDATA file not present. Using default ECPDATA. + There are 183 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.43/ 0.56 seconds. +--executable xjoda finished with status 0 in 0.60 seconds (walltime). + --invoking executable-- +/opt/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) *** +SPE on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.457379119003190 0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -2.995588988735656 0.000000000000000 -1.729504109028010 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.000000000000001 0.000000000000000 3.459008218056020 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 -0.000000000000000 -5.638566150538215 0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -4.889245707483187 -0.000000000000000 -2.822807325349641 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.000000000000000 -0.000000000000000 5.645614650699281 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 794.3241699683 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.96/ 0.09 SECONDS. + @TWOEL-I, 4283576 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6960296 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8577160 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33119538. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 64.05/ 17.70 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 66.09/ 17.80 seconds. +--executable xvmol finished with status 0 in 17.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.58/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + a + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + Spherical gaussians are used. + Evaluated one-electron integrals: dipole integrals + keyword missing for gradient integrals in sfree + pVp integrals for spin-free DHF + derivative pVp integrals for spin-free DHF + Evaluation of 1e integral derivatives required 26.72 seconds. + Evaluation of 2e integral derivatives required 0.00 seconds. + + + @CHECKOUT-I, Total execution time (CPU/WALL): 26.70/ 15.49 seconds. +--executable xvdint finished with status 0 in 16.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvpropx2c + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.63/ 0.24 seconds. +--executable xvpropx2c finished with status 0 in 0.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.78/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.028 seconds. + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 794.324169968254751 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1396.775594542177259 0.9511377007D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1260.765683043055105 0.9151135069D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1392.577319310062649 0.9592762095D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1260.650380177666648 0.9692661916D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1392.544225832083612 0.9713131105D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1260.652310790266711 0.9714202630D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1392.543924400860760 0.9714417539D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 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-1833.657907438659549 0.1905221847D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 60 -1833.657907438663187 0.6651030038D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 61 -1833.657907438671373 0.3099342294D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 62 -1833.657907438669099 0.1635809088D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 63 -1833.657907438659095 0.6013174847D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 64 -1833.657907438661823 0.6530076035D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 65 -1833.657907438657730 0.1139477757D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 66 -1833.657907438652728 0.1043727771D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 67 -1833.657907438653183 0.1924596482D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 68 -1833.657907438665006 0.8082743364D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 69 -1833.657907438650909 0.1003940042D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 70 -1833.657907438664097 0.5108189427D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 71 -1833.657907438663642 0.2141584687D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 72 -1833.657907438659549 0.1641389247D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 73 -1833.657907438656821 0.1799200788D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 74 -1833.657907438668644 0.2386650877D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 75 -1833.657907438660914 0.2833626667D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 76 -1833.657907438659095 0.2141513633D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 77 -1833.657907438649090 0.3139444260D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 78 -1833.657907438657730 0.1677689099D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000242 + E(SCF)= -1833.657907438648635 0.5883560306D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -263.5301800124 -7171.0207657893 A1' A1 (1) + 2 2 -32.4606567009 -883.2993749039 A1' A1 (1) + 3 118 -27.6437381191 -752.2243565679 A (3) + 4 74 -27.6336509468 -751.9498706552 E 1 (2) + 5 3 -27.6336509468 -751.9498706551 E (1) + 6 119 -20.7088702953 -563.5170093870 E (3) + 7 4 -20.7088688144 -563.5169690879 E (1) + 8 75 -20.6838014520 -562.8348514808 A1 (2) + 9 5 -20.6838014520 -562.8348514807 (1) + 10 6 -20.6838002736 -562.8348194149 (1) + 11 120 -11.4202610133 -310.7611009610 E (3) + 12 7 -11.4202585919 -310.7610350702 E (1) + 13 76 -11.4042066002 -310.3242381714 (2) + 14 8 -11.4042066002 -310.3242381713 (1) + 15 9 -11.4042061668 -310.3242263785 (1) + 16 10 -4.2091161291 -114.5358727630 A (1) + 17 121 -2.7479084909 -74.7743914936 A (3) + 18 77 -2.7352973868 -74.4312259040 E (2) + 19 11 -2.7352973868 -74.4312259040 E (1) + 20 12 -1.5299152117 -41.6311093947 A (1) + 21 122 -1.5298187436 -41.6284843645 A (3) + 22 13 -1.5059843335 -40.9799170922 A (1) + 23 78 -1.5058062678 -40.9750716792 E (2) + 24 14 -1.5058062678 -40.9750716791 E (1) + 25 15 -0.8672320192 -23.5985829719 A (1) + 26 123 -0.8289742162 -22.5575352258 A (3) + 27 79 -0.8084223087 -21.9982893907 E (2) + 28 16 -0.8084223087 -21.9982893906 E (1) + 29 17 -0.8082042996 -21.9923570624 A (1) + 30 18 -0.7302256055 -19.8704489207 A (1) + 31 162 -0.6681173387 -18.1803970584 E' 1 (4) + 32 124 -0.6681173387 -18.1803970583 E' A1 (3) + 33 125 -0.6674745090 -18.1629047744 A (3) + 34 80 -0.6652734087 -18.1030097889 E (2) + 35 19 -0.6652734087 -18.1030097889 E (1) + 36 20 -0.6426882572 -17.4884365727 E (1) + 37 81 -0.6426882572 -17.4884365726 E (2) + 38 82 -0.6318315187 -17.1930096997 A ' 1 (2) + 39 163 -0.6253057619 -17.0154348281 E' 1 (4) + 40 126 -0.6253057619 -17.0154348280 E' A1 (3) + 41 83 -0.6224100877 -16.9366395271 E (2) + 42 21 -0.6224100876 -16.9366395271 E (1) + 43 22 -0.6045997416 -16.4519953722 A (1) + 44 127 -0.6011600765 -16.3583973276 A (3) + 45 128 -0.4803857954 -13.0719620599 E' A1 (3) + 46 164 -0.4803857954 -13.0719620597 E' 1 (4) + 47 23 -0.3427625375 -9.3270428221 E (1) + 48 84 -0.3427625374 -9.3270428217 E (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0817657775 2.2249599199 A ' 1 (1) + 50 129 0.0918460743 2.4992587407 E' A1 (3) + 51 165 0.0918460743 2.4992587408 E' 1 (4) + 52 130 0.1044620316 2.8425563924 A (3) + 53 25 0.1103361001 3.0023979222 E (1) + 54 85 0.1103361001 3.0023979224 E (2) + 55 26 0.1333183823 3.6277776157 E (1) + 56 86 0.1333183823 3.6277776157 E (2) + 57 87 0.1375320667 3.7424377977 A ' 1 (2) + 58 131 0.1480428286 4.0284501677 A (3) + 59 27 0.1525319071 4.1506042046 E (1) + 60 88 0.1525319071 4.1506042048 E 1 (2) + 61 166 0.2121089878 5.7717789885 E' 1 (4) + 62 132 0.2121089878 5.7717789886 E' A1 (3) + 63 28 0.2713174589 7.3829233969 A (1) + 64 29 0.3471598503 9.4466997887 A (1) + 65 30 0.3736905813 10.1686376817 E (1) + 66 89 0.3736905814 10.1686376827 E (2) + 67 167 0.4338744296 11.8063234503 E' 1 (4) + 68 133 0.4338744296 11.8063234503 E' A1 (3) + 69 134 0.4755443646 12.9402200282 A (3) + 70 31 0.4803854845 13.0719535979 A (1) + 71 32 0.5338073484 14.5256364201 A (1) + 72 33 0.5403540010 14.7037798925 E (1) + 73 90 0.5403540010 14.7037798932 E (2) + 74 135 0.6513797569 17.7249443039 A (3) + 75 34 0.6738262735 18.3357450740 E (1) + 76 91 0.6738262736 18.3357450754 E (2) + 77 35 0.6947126586 18.9040925069 A (1) + 78 168 0.7002009626 19.0534368508 E' 1 (4) + 79 136 0.7002009626 19.0534368509 E' A1 (3) + 80 36 0.7352917197 20.0083048948 E (1) + 81 92 0.7352917197 20.0083048948 E 1 (2) + 82 93 0.7706475498 20.9703859443 A ' 1 (2) + 83 137 0.7771218123 21.1465595830 A (3) + 84 37 0.8372972581 22.7840167102 A (1) + 85 38 0.8610942680 23.4315662693 E (1) + 86 94 0.8610942680 23.4315662697 E (2) + 87 138 0.8712070726 23.7067496742 E' A1 (3) + 88 169 0.8712070726 23.7067496742 E' 1 (4) + 89 139 0.8998116589 24.4851200386 A (3) + 90 39 0.9252573925 25.1775336498 E (1) + 91 95 0.9252573925 25.1775336506 E (2) + 92 40 0.9405748989 25.5943441903 A (1) + 93 41 0.9873837775 26.8680785318 A (1) + 94 42 1.0128500203 27.5610502293 E (1) + 95 96 1.0128500203 27.5610502295 E (2) + 96 140 1.0155453950 27.6343951026 A (3) + 97 43 1.0639912140 28.9526728597 A (1) + 98 44 1.2168433882 33.1119919732 E (1) + 99 97 1.2168433882 33.1119919734 E (2) + 100 170 1.2270342416 33.3892991943 E' 1 (4) + 101 141 1.2270342416 33.3892991943 E' A1 (3) + 102 142 1.2452842537 33.8859072686 A (3) + 103 171 1.2506692354 34.0324400714 E' 1 (4) + 104 143 1.2506692354 34.0324400715 E' A1 (3) + 105 45 1.2629903953 34.3677158784 E (1) + 106 98 1.2629903954 34.3677158785 E (2) + 107 99 1.2879356612 35.0465110716 A ' 1 (2) + 108 172 1.3154389404 35.7949133459 A1' (4) + 109 46 1.3243596469 36.0376581116 E (1) + 110 100 1.3243596469 36.0376581116 E (2) + 111 47 1.3310907187 36.2208198868 A (1) + 112 173 1.3465038149 36.6402315580 E' 1 (4) + 113 144 1.3465038149 36.6402315580 E' A1 (3) + 114 145 1.3873488102 37.7516803837 E' A1 (3) + 115 174 1.3873488102 37.7516803838 E' 1 (4) + 116 48 1.4040984998 38.2074626096 E (1) + 117 101 1.4040984998 38.2074626098 E (2) + 118 102 1.4458457676 39.3434635206 A ' 1 (2) + 119 146 1.4484920862 39.4154735085 A (3) + 120 49 1.4848755390 40.4055175923 E (1) + 121 103 1.4848755390 40.4055175923 E 1 (2) + 122 147 1.5012821545 40.8519642988 E' A1 (3) + 123 175 1.5012821545 40.8519642989 E' 1 (4) + 124 50 1.5791890575 42.9719189058 A (1) + 125 51 1.5868814722 43.1812401513 E (1) + 126 104 1.5868814724 43.1812401572 E 1 (2) + 127 148 1.6099119753 43.8079320012 A (3) + 128 176 1.7012078078 46.2922179007 E' 1 (4) + 129 149 1.7012078078 46.2922179007 E' A1 (3) + 130 52 1.7198387362 46.7991912377 E (1) + 131 105 1.7198387363 46.7991912398 E (2) + 132 53 1.7559317930 47.7813332447 A (1) + 133 150 1.8177921605 49.4646394208 A (3) + 134 54 1.8388191671 50.0368133589 E (1) + 135 106 1.8388191671 50.0368133596 E (2) + 136 55 1.9262102330 52.4148451601 A (1) + 137 56 2.1127961447 57.4921059388 A (1) + 138 151 2.1300868261 57.9626093001 A (3) + 139 107 2.1472831468 58.4305449748 E (2) + 140 57 2.1472831468 58.4305449748 E (1) + 141 58 2.1693226101 59.0302692626 A (1) + 142 152 2.2974783896 62.5175653133 E' A1 (3) + 143 177 2.2974783896 62.5175653133 E' 1 (4) + 144 59 2.4748143538 67.3431222255 A (1) + 145 60 2.5078137118 68.2410804066 E (1) + 146 108 2.5078137118 68.2410804085 E (2) + 147 153 2.8389638615 77.2521340943 A (3) + 148 61 2.8887817060 78.6077465603 A (1) + 149 178 2.9194271734 79.4416521245 E' 1 (4) + 150 154 2.9194271734 79.4416521245 E' A1 (3) + 151 62 2.9214681548 79.4971900505 E (1) + 152 109 2.9214681548 79.4971900505 E 1 (2) + 153 179 2.9350888336 79.8678275655 A1' (4) + 154 110 2.9390938010 79.9768082677 E (2) + 155 63 2.9390938010 79.9768082677 E (1) + 156 155 2.9404074764 80.0125551937 E' A1 (3) + 157 180 2.9404074764 80.0125551938 E' A1 (4) + 158 64 2.9555047809 80.4233737337 A (1) + 159 65 3.0715841896 83.5820550277 E (1) + 160 111 3.0715841896 83.5820550277 E (2) + 161 112 3.2290172503 87.8660264039 A ' 1 (2) + 162 181 3.2972668241 89.7231917234 E' 1 (4) + 163 156 3.2972668241 89.7231917234 E' A1 (3) + 164 66 3.4695229453 94.4105190801 E (1) + 165 113 3.4695229453 94.4105190801 E (2) + 166 157 3.4858219007 94.8540362037 A (3) + 167 158 3.4897557889 94.9610827440 E' A1 (3) + 168 182 3.4897557889 94.9610827440 E' 1 (4) + 169 67 3.5677319020 97.0829206533 E (1) + 170 114 3.5677319020 97.0829206533 E (2) + 171 68 3.5737233917 97.2459573777 A (1) + 172 183 3.7788252149 102.8270617255 E' 1 (4) + 173 159 3.7788252149 102.8270617255 E' A1 (3) + 174 69 3.8368973786 104.4072856344 A (1) + 175 160 3.8426877346 104.5648492316 A (3) + 176 115 3.8685793167 105.2693950000 E (2) + 177 70 3.8685793167 105.2693950000 E (1) + 178 116 3.9563664071 107.6582031735 A ' 1 (2) + 179 71 3.9922316543 108.6341461676 A (1) + 180 72 4.2012437807 114.3216552736 E (1) + 181 117 4.2012437807 114.3216552736 E (2) + 182 161 4.4667693762 121.5469740544 A (3) + 183 73 4.5189138101 122.9658962370 A (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 256.56/ 18.63 seconds. +--executable xvscf finished with status 0 in 18.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 15 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 24 25 26 35 36 37 + There are 168 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283576 AO integrals were read. + 2938485 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960296 AO integrals were read. + 5284874 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298506 AO integrals were read. + 10107713 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577160 AO integrals were read. + 7100248 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -4.2091161 1 85 0.1333184 2 + 2 -2.7352974 1 86 0.1375321 2 + 3 -1.5299152 1 87 0.1525319 2 + 4 -1.5059843 1 88 0.3736906 2 + 5 -1.5058063 1 89 0.5403540 2 + 6 -0.8672320 1 90 0.6738263 2 + 7 -0.8084223 1 91 0.7352917 2 + 8 -0.8082043 1 92 0.7706475 2 + 9 -0.7302256 1 93 0.8610943 2 + 10 -0.6652734 1 94 0.9252574 2 + 11 -0.6426883 1 95 1.0128500 2 + 12 -0.6224101 1 96 1.2168434 2 + 13 -0.6045997 1 97 1.2629904 2 + 14 -0.3427625 1 98 1.2879357 2 + 15 -2.7352974 2 99 1.3243596 2 + 16 -1.5058063 2 100 1.4040985 2 + 17 -0.8084223 2 101 1.4458458 2 + 18 -0.6652734 2 102 1.4848755 2 + 19 -0.6426883 2 103 1.5868815 2 + 20 -0.6318315 2 104 1.7198387 2 + 21 -0.6224101 2 105 1.8388192 2 + 22 -0.3427625 2 106 2.1472831 2 + 23 -2.7479085 3 107 2.5078137 2 + 24 -1.5298187 3 108 2.9214682 2 + 25 -0.8289742 3 109 2.9390938 2 + 26 -0.6681173 3 110 3.0715842 2 + 27 -0.6674745 3 111 3.2290173 2 + 28 -0.6253058 3 112 3.4695229 2 + 29 -0.6011601 3 113 3.5677319 2 + 30 -0.4803858 3 114 3.8685793 2 + 31 -0.6681173 4 115 3.9563664 2 + 32 -0.6253058 4 116 4.2012438 2 + 33 -0.4803858 4 117 0.0918461 3 + 34 0.0817658 1 118 0.1044620 3 + 35 0.1103361 1 119 0.1480428 3 + 36 0.1333184 1 120 0.2121090 3 + 37 0.1525319 1 121 0.4338744 3 + 38 0.2713175 1 122 0.4755444 3 + 39 0.3471599 1 123 0.6513798 3 + 40 0.3736906 1 124 0.7002010 3 + 41 0.4803855 1 125 0.7771218 3 + 42 0.5338073 1 126 0.8712071 3 + 43 0.5403540 1 127 0.8998117 3 + 44 0.6738263 1 128 1.0155454 3 + 45 0.6947127 1 129 1.2270342 3 + 46 0.7352917 1 130 1.2452843 3 + 47 0.8372973 1 131 1.2506692 3 + 48 0.8610943 1 132 1.3465038 3 + 49 0.9252574 1 133 1.3873488 3 + 50 0.9405749 1 134 1.4484921 3 + 51 0.9873838 1 135 1.5012822 3 + 52 1.0128500 1 136 1.6099120 3 + 53 1.0639912 1 137 1.7012078 3 + 54 1.2168434 1 138 1.8177922 3 + 55 1.2629904 1 139 2.1300868 3 + 56 1.3243596 1 140 2.2974784 3 + 57 1.3310907 1 141 2.8389639 3 + 58 1.4040985 1 142 2.9194272 3 + 59 1.4848755 1 143 2.9404075 3 + 60 1.5791891 1 144 3.2972668 3 + 61 1.5868815 1 145 3.4858219 3 + 62 1.7198387 1 146 3.4897558 3 + 63 1.7559318 1 147 3.7788252 3 + 64 1.8388192 1 148 3.8426877 3 + 65 1.9262102 1 149 4.4667694 3 + 66 2.1127961 1 150 0.0918461 4 + 67 2.1472831 1 151 0.2121090 4 + 68 2.1693226 1 152 0.4338744 4 + 69 2.4748144 1 153 0.7002010 4 + 70 2.5078137 1 154 0.8712071 4 + 71 2.8887817 1 155 1.2270342 4 + 72 2.9214682 1 156 1.2506692 4 + 73 2.9390938 1 157 1.3154389 4 + 74 2.9555048 1 158 1.3465038 4 + 75 3.0715842 1 159 1.3873488 4 + 76 3.4695229 1 160 1.5012822 4 + 77 3.5677319 1 161 1.7012078 4 + 78 3.5737234 1 162 2.2974784 4 + 79 3.8368974 1 163 2.9194272 4 + 80 3.8685793 1 164 2.9350888 4 + 81 3.9922317 1 165 2.9404075 4 + 82 4.2012438 1 166 3.2972668 4 + 83 4.5189138 1 167 3.4897558 4 + 84 0.1103361 2 168 3.7788252 4 +------------------------------------------------------------------------ + -4.2091161290593195 -2.7352973867546915 -1.5299152116866499 -1.5059843334594722 -1.5058062677967896 -0.86723201922426940 -0.80842230867961429 -0.80820429961752538 -0.73022560553562188 -0.66527340866133355 -0.64268825717442268 -0.62241008764953065 -0.60459974160002983 -0.34276253746398988 -2.7352973867557360 -1.5058062678007285 -0.80842230868303000 -0.66527340866279960 -0.64268825717157974 -0.63183151870654430 -0.62241008765024075 -0.34276253744869006 -2.7479084908838409 -1.5298187435959938 -0.82897421620368883 -0.66811733865563294 -0.66747450901028116 -0.62530576185260334 -0.60116007654394621 -0.48038579544815152 -0.66811733865652012 -0.62530576185565867 -0.48038579544205018 8.1765777474610973E-002 0.11033610008352379 0.13331838232284865 0.15253190709034178 0.27131745888571956 0.34715985034211577 0.37369058133453931 0.48038548447583501 0.53380734844034217 0.54035400098288944 0.67382627352776592 0.69471265863393550 0.73529171966926632 0.83729725810876965 0.86109426796934618 0.92525739245476346 0.94057489889801948 0.98738377747563111 1.0128500203096773 1.0639912140478698 1.2168433881674674 1.2629903953493127 1.3243596469107248 1.3310907187032592 1.4040984998077850 1.4848755389728430 1.5791890575385907 1.5868814722332796 1.7198387362288130 1.7559317930411862 1.8388191670888667 1.9262102330339128 2.1127961446765022 2.1472831467599343 2.1693226101333476 2.4748143538169041 2.5078137117628012 2.8887817059795728 2.9214681547774597 2.9390938010061816 2.9555047809026957 3.0715841895667375 3.4695229453151977 3.5677319019823281 3.5737233917218179 3.8368973785588611 3.8685793166991655 3.9922316543314733 4.2012437807025007 4.5189138100550306 0.11033610008799583 0.13331838232302534 0.13753206673463136 0.15253190709762357 0.37369058137119399 0.54035400100963482 0.67382627358162350 0.73529171966972795 0.77064754981430394 0.86109426798663491 0.92525739248424554 1.0128500203156465 1.2168433881765668 1.2629903953533668 1.2879356612051036 1.3243596469119050 1.4040984998129071 1.4458457676444811 1.4848755389754322 1.5868814724488844 1.7198387363064751 1.8388191671137983 2.1472831467574198 2.5078137118341663 2.9214681547774659 2.9390938010030840 3.0715841895677123 3.2290172503271934 3.4695229453181087 3.5677319019851748 3.8685793166976032 3.9563664070630891 4.2012437807040932 9.1846074269997899E-002 0.10446203159214328 0.14804282856521953 0.21210898776264361 0.43387442956454270 0.47554436457629168 0.65137975689780059 0.70020096261960607 0.77712181229973676 0.87120707263287211 0.89981165891680648 1.0155453949693742 1.2270342416454207 1.2452842536713791 1.2506692354151812 1.3465038149450563 1.3873488101949030 1.4484920861641666 1.5012821545423205 1.6099119753386684 1.7012078077854111 1.8177921604986258 2.1300868260916070 2.2974783896234143 2.8389638615085064 2.9194271734260608 2.9404074764438253 3.2972668241266305 3.4858219006882845 3.4897557888964856 3.7788252149470272 3.8426877345606596 4.4667693761731302 9.1846074270295036E-002 0.21210898776013784 0.43387442956431421 0.70020096261689002 0.87120707263373476 1.2270342416446696 1.2506692354139137 1.3154389403774083 1.3465038149447783 1.3873488101955092 1.5012821545436155 1.7012078077838304 2.2974783896249384 2.9194271734257713 2.9350888336491998 2.9404074764472887 3.2972668241252951 3.4897557888967881 3.7788252149464614 + @CHECKOUT-I, Total execution time (CPU/WALL): 66.97/ 9.73 seconds. +--executable xvtran finished with status 0 in 9.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614115 + PPPH 10317310 + PPHH 2511994 + PHPH 1308852 + PHHH 637913 + HHHH 41136 + + TOTAL 25431320 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1833.657907438649 a.u. + E2(AA) = -0.380956621200 a.u. + E2(AB) = -1.651364215255 a.u. + E2(TOT) = -2.413277457655 a.u. + Total MP2 energy = -1836.071184896304 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 22 22 87 87]-0.07688 [ 14 14 37 37]-0.07688 [ 33 33 150 150]-0.07128 +[ 30 30 117 117]-0.07128 [ 33 30 150 117]-0.06121 [ 30 33 117 150]-0.06121 +[ 30 22 117 87]-0.06000 [ 22 30 87 117]-0.06000 [ 33 14 150 37]-0.06000 +[ 14 33 37 150]-0.06000 [ 33 22 150 87]-0.05549 [ 22 33 87 150]-0.05549 +[ 30 14 117 37]-0.05549 [ 14 30 37 117]-0.05549 [ 22 14 87 37]-0.05387 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5019899 symmetry allowed elements): 0.7762165740. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 10.16/ 2.51 seconds. +--executable xintprc finished with status 0 in 2.57 seconds (walltime). + calling xecc + --invoking executable-- +/opt/cfour/2.1/bin/xecc + @GETMEM-I, Allocated 30517 MB of main memory. + CC3 energy will be calculated. + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b + ----------------------------------------------------------------------------- + [ 22 22 87 87]-0.07688 [ 14 14 37 37]-0.07688 [ 33 33 150 150]-0.07128 + [ 30 30 117 117]-0.07128 [ 33 30 150 117]-0.06121 [ 30 33 117 150]-0.06121 + [ 30 22 117 87]-0.06000 [ 22 30 87 117]-0.06000 [ 33 14 150 37]-0.06000 + [ 14 33 37 150]-0.06000 [ 33 22 150 87]-0.05549 [ 22 33 87 150]-0.05549 + [ 30 14 117 37]-0.05549 [ 14 30 37 117]-0.05549 [ 22 14 87 37]-0.05387 + ----------------------------------------------------------------------------- + Norm of T2AB vector ( 5019899 symmetry allowed elements): 0.7762165740. + ----------------------------------------------------------------------------- + The total correlation energy is -2.413277457655 a.u. + Resorts of amplitudes and integrals (CPU/WALL): 2.35/ 0.16 seconds. + Starting iterative solution of the CC equations. + The DIIS procedure is used to accelerate convergence. + 5 expansion vectors are used in the DIIS extrapolation. + Convergence criterium is 10**(-8). + Maximum number of iterations is 500. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 1 started: + Generation of Intermediates required (CPU/WALL): 22.65/ 0.96 seconds. + Construction of Hbar required (CPU/WALL): 50.11/ 1.66 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0001247358-0.0573836436 13 38 + T2 AB 0.0000000436 0.0266871247 22 14 87 37 + ------------------------------------------------------------------- + The total correlation energy is -2.149395747934 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.57383644E-01. + Largest element of DIIS residual : -0.57383644E-01. + Iteration Nr. 1 required (CPU/WALL): 12189.69/ 382.02 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 2 started: + Generation of Intermediates required (CPU/WALL): 21.91/ 0.93 seconds. + Construction of Hbar required (CPU/WALL): 49.11/ 1.59 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000200300 0.0048706311 22 106 + T2 AB 0.0000000286-0.0274592109 33 33 150 150 + ------------------------------------------------------------------- + The total correlation energy is -2.370666952139 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.27459211E-01. + Largest element of DIIS residual : -0.19377134E-01. + Iteration Nr. 2 required (CPU/WALL): 12263.79/ 384.28 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 3 started: + Generation of Intermediates required (CPU/WALL): 21.72/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.95/ 1.58 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000260221-0.0149704843 13 38 + T2 AB 0.0000000082-0.0093246294 30 30 117 117 + ------------------------------------------------------------------- + The total correlation energy is -2.313997957055 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.14970484E-01. + Largest element of DIIS residual : -0.10299410E-01. + Iteration Nr. 3 required (CPU/WALL): 12257.10/ 384.06 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 4 started: + Generation of Intermediates required (CPU/WALL): 21.79/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.90/ 1.58 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000073230-0.0039464455 30 117 + T2 AB 0.0000000041-0.0061822794 30 30 117 117 + ------------------------------------------------------------------- + The total correlation energy is -2.344153601948 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.61822794E-02. + Largest element of DIIS residual : -0.37000635E-02. + Iteration Nr. 4 required (CPU/WALL): 12244.98/ 383.68 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 5 started: + Generation of Intermediates required (CPU/WALL): 21.76/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.87/ 1.58 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000048115-0.0027804959 13 38 + T2 AB 0.0000000016-0.0025905877 30 30 117 117 + ------------------------------------------------------------------- + The total correlation energy is -2.346947613807 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.27804959E-02. + Largest element of DIIS residual : 0.17497311E-02. + Iteration Nr. 5 required (CPU/WALL): 12245.34/ 383.69 seconds. + Largest T1 amplitudes for spin case AA: + i a i a i a + ----------------------------------------------------------------------------- + [ 13 38 ]-0.09124 [ 30 117 ]-0.07391 [ 33 150 ]-0.07391 + [ 26 117 ]-0.05697 [ 31 150 ]-0.05697 [ 13 39 ] 0.05588 + [ 20 86 ] 0.04739 [ 10 36 ]-0.03582 [ 18 85 ]-0.03582 + [ 13 42 ] 0.03401 [ 27 119 ]-0.03183 [ 22 87 ] 0.03172 + [ 14 37 ] 0.03172 [ 11 37 ]-0.03088 [ 19 87 ]-0.03088 + ----------------------------------------------------------------------------- + Norm of T1AA vector ( 1285 symmetry allowed elements): 0.2359307584. + ----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b + ----------------------------------------------------------------------------- + [ 30 30 117 117]-0.12313 [ 33 33 150 150]-0.12313 [ 33 30 150 117]-0.09583 + [ 30 33 117 150]-0.09583 [ 22 22 87 87]-0.07214 [ 14 14 37 37]-0.07214 + [ 30 22 117 87]-0.06108 [ 22 30 87 117]-0.06108 [ 33 14 150 37]-0.06108 + [ 14 33 37 150]-0.06108 [ 33 22 150 87]-0.05277 [ 22 33 87 150]-0.05277 + [ 30 14 117 37]-0.05277 [ 14 30 37 117]-0.05277 [ 33 14 150 35]-0.04797 + ----------------------------------------------------------------------------- + Norm of T2AB vector ( 5019899 symmetry allowed elements): 0.8659434358. + ----------------------------------------------------------------------------- + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 6 started: + Generation of Intermediates required (CPU/WALL): 21.63/ 0.91 seconds. + Construction of Hbar required (CPU/WALL): 48.97/ 1.59 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000013846-0.0007072077 30 117 + T2 AB 0.0000000006-0.0004086106 30 30 117 117 + ------------------------------------------------------------------- + The total correlation energy is -2.347252627612 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.70720774E-03. + Largest element of DIIS residual : -0.36224489E-03. + Iteration Nr. 6 required (CPU/WALL): 12252.52/ 383.92 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 7 started: + Generation of Intermediates required (CPU/WALL): 21.75/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.26/ 1.56 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000009515 0.0005858091 22 87 + T2 AB 0.0000000003-0.0002201885 30 30 117 117 + ------------------------------------------------------------------- + The total correlation energy is -2.347611580939 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.58580912E-03. + Largest element of DIIS residual : 0.37753927E-03. + Iteration Nr. 7 required (CPU/WALL): 12244.89/ 383.67 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 8 started: + Generation of Intermediates required (CPU/WALL): 21.70/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 49.06/ 1.59 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000003346 0.0001483411 22 87 + T2 AB 0.0000000001 0.0001086988 22 22 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347636498732 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.14834106E-03. + Largest element of DIIS residual : -0.97763563E-04. + Iteration Nr. 8 required (CPU/WALL): 12291.12/ 385.12 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 9 started: + Generation of Intermediates required (CPU/WALL): 21.73/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.39/ 1.58 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000002425 0.0001462621 22 87 + T2 AB 0.0000000001 0.0000534096 14 14 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347589051203 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14626206E-03. + Largest element of DIIS residual : -0.71744686E-04. + Iteration Nr. 9 required (CPU/WALL): 12246.03/ 383.72 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 10 started: + Generation of Intermediates required (CPU/WALL): 21.81/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.97/ 1.59 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000001068 0.0000620600 22 87 + T2 AB 0.0000000000 0.0000220136 14 14 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347621929660 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.62059975E-04. + Largest element of DIIS residual : -0.35456915E-04. + Iteration Nr. 10 required (CPU/WALL): 12246.79/ 383.74 seconds. + Largest T1 amplitudes for spin case AA: + i a i a i a + ----------------------------------------------------------------------------- + [ 13 38 ]-0.09187 [ 30 117 ]-0.07572 [ 33 150 ]-0.07572 + [ 26 117 ]-0.05676 [ 31 150 ]-0.05676 [ 13 39 ] 0.05592 + [ 20 86 ] 0.04725 [ 10 36 ]-0.03543 [ 18 85 ]-0.03543 + [ 22 87 ] 0.03400 [ 14 37 ] 0.03400 [ 13 42 ] 0.03399 + [ 27 119 ]-0.03155 [ 11 37 ]-0.03070 [ 19 87 ]-0.03070 + ----------------------------------------------------------------------------- + Norm of T1AA vector ( 1285 symmetry allowed elements): 0.2370771539. + ----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b + ----------------------------------------------------------------------------- + [ 30 30 117 117]-0.12483 [ 33 33 150 150]-0.12483 [ 33 30 150 117]-0.09683 + [ 30 33 117 150]-0.09683 [ 22 22 87 87]-0.07171 [ 14 14 37 37]-0.07171 + [ 30 22 117 87]-0.06106 [ 22 30 87 117]-0.06106 [ 33 14 150 37]-0.06106 + [ 14 33 37 150]-0.06106 [ 33 22 150 87]-0.05289 [ 22 33 87 150]-0.05289 + [ 30 14 117 37]-0.05289 [ 14 30 37 117]-0.05289 [ 33 14 150 35]-0.04801 + ----------------------------------------------------------------------------- + Norm of T2AB vector ( 5019899 symmetry allowed elements): 0.8653691664. + ----------------------------------------------------------------------------- + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 11 started: + Generation of Intermediates required (CPU/WALL): 21.71/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.30/ 1.56 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000754 0.0000417836 22 87 + T2 AB 0.0000000000-0.0000129753 30 33 36 85 + ------------------------------------------------------------------- + The total correlation energy is -2.347598546998 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.41783587E-04. + Largest element of DIIS residual : -0.22915968E-04. + Iteration Nr. 11 required (CPU/WALL): 12252.67/ 383.91 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 12 started: + Generation of Intermediates required (CPU/WALL): 21.77/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.30/ 1.57 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000359 0.0000203518 22 87 + T2 AB 0.0000000000-0.0000076786 33 33 150 150 + ------------------------------------------------------------------- + The total correlation energy is -2.347618720785 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.20351788E-04. + Largest element of DIIS residual : 0.13374344E-04. + Iteration Nr. 12 required (CPU/WALL): 12248.56/ 383.79 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 13 started: + Generation of Intermediates required (CPU/WALL): 21.73/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 49.00/ 1.59 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000145 0.0000079471 22 84 + T2 AB 0.0000000000-0.0000033691 30 14 117 36 + ------------------------------------------------------------------- + The total correlation energy is -2.347608104104 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.79470593E-05. + Largest element of DIIS residual : 0.62894874E-05. + Iteration Nr. 13 required (CPU/WALL): 12253.74/ 383.95 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 14 started: + Generation of Intermediates required (CPU/WALL): 21.74/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.24/ 1.56 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000093 0.0000064086 14 35 + T2 AB 0.0000000000-0.0000016649 30 14 117 36 + ------------------------------------------------------------------- + The total correlation energy is -2.347615589702 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.64086175E-05. + Largest element of DIIS residual : 0.49646975E-05. + Iteration Nr. 14 required (CPU/WALL): 12240.36/ 383.53 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 15 started: + Generation of Intermediates required (CPU/WALL): 21.72/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.19/ 1.56 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000036 0.0000021190 22 84 + T2 AB 0.0000000000 0.0000009558 14 14 35 35 + ------------------------------------------------------------------- + The total correlation energy is -2.347615679508 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.21189873E-05. + Largest element of DIIS residual : 0.16099853E-05. + Iteration Nr. 15 required (CPU/WALL): 12253.22/ 383.93 seconds. + Largest T1 amplitudes for spin case AA: + i a i a i a + ----------------------------------------------------------------------------- + [ 13 38 ]-0.09184 [ 30 117 ]-0.07581 [ 33 150 ]-0.07581 + [ 26 117 ]-0.05678 [ 31 150 ]-0.05678 [ 13 39 ] 0.05591 + [ 20 86 ] 0.04726 [ 10 36 ]-0.03544 [ 18 85 ]-0.03544 + [ 22 87 ] 0.03414 [ 14 37 ] 0.03414 [ 13 42 ] 0.03398 + [ 27 119 ]-0.03155 [ 11 37 ]-0.03071 [ 19 87 ]-0.03071 + ----------------------------------------------------------------------------- + Norm of T1AA vector ( 1285 symmetry allowed elements): 0.2371933179. + ----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b + ----------------------------------------------------------------------------- + [ 30 30 117 117]-0.12486 [ 33 33 150 150]-0.12486 [ 33 30 150 117]-0.09684 + [ 30 33 117 150]-0.09684 [ 22 22 87 87]-0.07172 [ 14 14 37 37]-0.07172 + [ 30 22 117 87]-0.06108 [ 22 30 87 117]-0.06108 [ 33 14 150 37]-0.06108 + [ 14 33 37 150]-0.06108 [ 33 22 150 87]-0.05291 [ 22 33 87 150]-0.05291 + [ 30 14 117 37]-0.05291 [ 14 30 37 117]-0.05291 [ 33 14 150 35]-0.04802 + ----------------------------------------------------------------------------- + Norm of T2AB vector ( 5019899 symmetry allowed elements): 0.8654125446. + ----------------------------------------------------------------------------- + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 16 started: + Generation of Intermediates required (CPU/WALL): 21.70/ 0.91 seconds. + Construction of Hbar required (CPU/WALL): 48.34/ 1.57 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000024 0.0000015338 14 35 + T2 AB 0.0000000000 0.0000005330 22 22 84 84 + ------------------------------------------------------------------- + The total correlation energy is -2.347615052790 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.15337740E-05. + Largest element of DIIS residual : 0.76325109E-06. + Iteration Nr. 16 required (CPU/WALL): 12239.17/ 383.49 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 17 started: + Generation of Intermediates required (CPU/WALL): 21.75/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.91/ 1.58 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000012 0.0000007265 13 38 + T2 AB 0.0000000000 0.0000002518 22 22 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347615263607 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.72652803E-06. + Largest element of DIIS residual : 0.46667132E-06. + Iteration Nr. 17 required (CPU/WALL): 12256.67/ 384.04 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 18 started: + Generation of Intermediates required (CPU/WALL): 21.75/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.21/ 1.56 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000009 0.0000006924 22 87 + T2 AB 0.0000000000 0.0000001779 22 22 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347614663785 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.69235671E-06. + Largest element of DIIS residual : 0.30066847E-06. + Iteration Nr. 18 required (CPU/WALL): 12241.09/ 383.55 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 19 started: + Generation of Intermediates required (CPU/WALL): 21.79/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.21/ 1.56 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000004 0.0000003661 22 87 + T2 AB 0.0000000000 0.0000000797 22 22 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347614740373 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.36606975E-06. + Largest element of DIIS residual : 0.18998986E-06. + Iteration Nr. 19 required (CPU/WALL): 12248.76/ 383.79 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 20 started: + Generation of Intermediates required (CPU/WALL): 21.76/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 49.06/ 1.59 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000002 0.0000001425 14 37 + T2 AB 0.0000000000 0.0000000522 14 14 37 37 + ------------------------------------------------------------------- + The total correlation energy is -2.347614610342 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.14250565E-06. + Largest element of DIIS residual : 0.73861440E-07. + Iteration Nr. 20 required (CPU/WALL): 12252.15/ 383.90 seconds. + Largest T1 amplitudes for spin case AA: + i a i a i a + ----------------------------------------------------------------------------- + [ 13 38 ]-0.09183 [ 30 117 ]-0.07581 [ 33 150 ]-0.07581 + [ 26 117 ]-0.05678 [ 31 150 ]-0.05678 [ 13 39 ] 0.05591 + [ 20 86 ] 0.04726 [ 10 36 ]-0.03544 [ 18 85 ]-0.03544 + [ 22 87 ] 0.03414 [ 14 37 ] 0.03414 [ 13 42 ] 0.03398 + [ 27 119 ]-0.03155 [ 11 37 ]-0.03071 [ 19 87 ]-0.03071 + ----------------------------------------------------------------------------- + Norm of T1AA vector ( 1285 symmetry allowed elements): 0.2371936957. + ----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b + ----------------------------------------------------------------------------- + [ 30 30 117 117]-0.12486 [ 33 33 150 150]-0.12486 [ 33 30 150 117]-0.09684 + [ 30 33 117 150]-0.09684 [ 22 22 87 87]-0.07172 [ 14 14 37 37]-0.07172 + [ 30 22 117 87]-0.06108 [ 22 30 87 117]-0.06108 [ 33 14 150 37]-0.06108 + [ 14 33 37 150]-0.06108 [ 33 22 150 87]-0.05291 [ 22 33 87 150]-0.05291 + [ 30 14 117 37]-0.05291 [ 14 30 37 117]-0.05291 [ 33 14 150 35]-0.04802 + ----------------------------------------------------------------------------- + Norm of T2AB vector ( 5019899 symmetry allowed elements): 0.8654110821. + ----------------------------------------------------------------------------- + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 21 started: + Generation of Intermediates required (CPU/WALL): 21.65/ 0.91 seconds. + Construction of Hbar required (CPU/WALL): 48.37/ 1.57 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000001 0.0000000836 14 37 + T2 AB 0.0000000000 0.0000000195 22 22 87 87 + ------------------------------------------------------------------- + The total correlation energy is -2.347614680321 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.83604801E-07. + Largest element of DIIS residual : 0.33873560E-07. + Iteration Nr. 21 required (CPU/WALL): 12249.03/ 383.80 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 22 started: + Generation of Intermediates required (CPU/WALL): 21.74/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.95/ 1.58 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000001 0.0000000417 22 85 + T2 AB 0.0000000000 0.0000000080 14 14 37 37 + ------------------------------------------------------------------- + The total correlation energy is -2.347614677896 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.41702294E-07. + Largest element of DIIS residual : 0.37108951E-07. + Iteration Nr. 22 required (CPU/WALL): 12247.15/ 383.75 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 23 started: + Generation of Intermediates required (CPU/WALL): 21.84/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.30/ 1.56 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000000 0.0000000123 14 36 + T2 AB 0.0000000000 0.0000000058 14 14 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347614677738 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.12333221E-07. + Largest element of DIIS residual : 0.10119036E-07. + Iteration Nr. 23 required (CPU/WALL): 12243.90/ 383.64 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 24 started: + Generation of Intermediates required (CPU/WALL): 21.75/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 48.19/ 1.56 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000000 0.0000000114 22 85 + T2 AB 0.0000000000 0.0000000031 22 22 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347614679638 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.11415779E-07. + Largest element of DIIS residual : 0.60108916E-08. + Iteration Nr. 24 required (CPU/WALL): 12242.53/ 383.60 seconds. + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Iteration Nr. 25 started: + Generation of Intermediates required (CPU/WALL): 21.74/ 0.92 seconds. + Construction of Hbar required (CPU/WALL): 49.06/ 1.59 seconds. + Amplitude changes are: + ------------------------------------------------------------------- + Spin RMS Max. Max. change for + Amplitude Case Change Change i j a b + ------------------------------------------------------------------- + T1 AA 0.0000000000 0.0000000053 22 87 + T2 AB 0.0000000000 0.0000000023 14 14 86 86 + ------------------------------------------------------------------- + The total correlation energy is -2.347614673643 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.53366965E-08. + Largest element of DIIS residual : -0.17785053E-08. + Amplitude equations converged in 25 iterations. + Iteration Nr. 25 required (CPU/WALL): 12246.03/ 383.71 seconds. + The total correlation energy is -2.347614671910 a.u. + + Summary of iterative solution of CC equations: + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.4132774576548308 -1836.071184896304 DIIS + 1 -2.1493957479335726 -1835.807303186582 DIIS + 2 -2.3706669521391315 -1836.028574390788 DIIS + 3 -2.3139979570551361 -1835.971905395704 DIIS + 4 -2.3441536019481362 -1836.002061040597 DIIS + 5 -2.3469476138072762 -1836.004855052456 DIIS + 6 -2.3472526276123769 -1836.005160066261 DIIS + 7 -2.3476115809388656 -1836.005519019588 DIIS + 8 -2.3476364987319744 -1836.005543937381 DIIS + 9 -2.3475890512026902 -1836.005496489851 DIIS + 10 -2.3476219296599239 -1836.005529368309 DIIS + 11 -2.3475985469976086 -1836.005505985646 DIIS + 12 -2.3476187207849648 -1836.005526159434 DIIS + 13 -2.3476081041039185 -1836.005515542753 DIIS + 14 -2.3476155897024751 -1836.005523028351 DIIS + 15 -2.3476156795077880 -1836.005523118156 DIIS + 16 -2.3476150527901907 -1836.005522491439 DIIS + 17 -2.3476152636069822 -1836.005522702256 DIIS + 18 -2.3476146637846131 -1836.005522102433 DIIS + 19 -2.3476147403725665 -1836.005522179021 DIIS + 20 -2.3476146103418030 -1836.005522048991 DIIS + 21 -2.3476146803211417 -1836.005522118970 DIIS + 22 -2.3476146778956695 -1836.005522116544 DIIS + 23 -2.3476146777383220 -1836.005522116387 DIIS + 24 -2.3476146796376605 -1836.005522118286 DIIS + 25 -2.3476146719096427 -1836.005522110558 DIIS + ----------------------------------------------------------- + A miracle come to pass. The CC iterations have converged. + + @CHECKOUT-I, Total execution time (CPU/WALL): 318828.99/ 9991.03 seconds. +--executable xecc finished with status 0 in 9991.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlcc + @GETMEM-I, Allocated 30517 MB of main memory. + Hbar is calculated for a CC3 wave function. + @CHECKOUT-I, Total execution time (CPU/WALL): 270.26/ 9.63 seconds. +--executable xlcc finished with status 0 in 9.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvee + @GETMEM-I, Allocated 30517 MB of main memory. + cc2 and ccprog F 1 + EOMEE-CC3/CC3-LR excitation energies will be evaluated. + @SETMET-I, VDINT property integrals are used. + @SETMET-I, A total of 1 target states will be studied. + Summary of active alpha molecular orbitals: +------------------------------------------------------------------------------ +Orbital Sym Eigenvalue + SCF + # position +------------------------------------------------------------------------------ + 1 16 1 -4.2091 0.000 0.000 0.000 0.000 0.000 0.000 + 2 19 1 -2.7353 0.000 0.000 0.000 0.000 0.000 0.000 + 3 20 1 -1.5299 0.000 0.000 0.000 0.000 0.000 0.000 + 4 22 1 -1.5060 0.000 0.000 0.000 0.000 0.000 0.000 + 5 24 1 -1.5058 0.000 0.000 0.000 0.000 0.000 0.000 + 6 25 1 -0.8672 0.000 0.000 0.000 0.000 0.000 0.000 + 7 28 1 -0.8084 0.000 0.000 0.000 0.000 0.000 0.000 + 8 29 1 -0.8082 0.000 0.000 0.000 0.000 0.000 0.000 + 9 30 1 -0.7302 0.000 0.000 0.000 0.000 0.000 0.000 + 10 35 1 -0.6653 0.000 0.000 0.000 0.000 0.000 0.000 + 11 36 1 -0.6427 0.000 0.000 0.000 0.000 0.000 0.000 + 12 42 1 -0.6224 0.000 0.000 0.000 0.000 0.000 0.000 + 13 43 1 -0.6046 0.000 0.000 0.000 0.000 0.000 0.000 + 14 47 1 -0.3428 0.000 0.000 0.000 0.000 0.000 0.000 + 15 18 2 -2.7353 0.000 0.000 0.000 0.000 0.000 0.000 + 16 23 2 -1.5058 0.000 0.000 0.000 0.000 0.000 0.000 + 17 27 2 -0.8084 0.000 0.000 0.000 0.000 0.000 0.000 + 18 34 2 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0.000 0.000 + 93 86 2 0.8611 0.000 0.000 0.000 0.000 0.000 0.000 + 94 91 2 0.9253 0.000 0.000 0.000 0.000 0.000 0.000 + 95 95 2 1.0129 0.000 0.000 0.000 0.000 0.000 0.000 + 96 99 2 1.2168 0.000 0.000 0.000 0.000 0.000 0.000 + 97 106 2 1.2630 0.000 0.000 0.000 0.000 0.000 0.000 + 98 107 2 1.2879 0.000 0.000 0.000 0.000 0.000 0.000 + 99 110 2 1.3244 0.000 0.000 0.000 0.000 0.000 0.000 + 100 117 2 1.4041 0.000 0.000 0.000 0.000 0.000 0.000 + 101 118 2 1.4458 0.000 0.000 0.000 0.000 0.000 0.000 + 102 121 2 1.4849 0.000 0.000 0.000 0.000 0.000 0.000 + 103 126 2 1.5869 0.000 0.000 0.000 0.000 0.000 0.000 + 104 131 2 1.7198 0.000 0.000 0.000 0.000 0.000 0.000 + 105 135 2 1.8388 0.000 0.000 0.000 0.000 0.000 0.000 + 106 139 2 2.1473 0.000 0.000 0.000 0.000 0.000 0.000 + 107 146 2 2.5078 0.000 0.000 0.000 0.000 0.000 0.000 + 108 152 2 2.9215 0.000 0.000 0.000 0.000 0.000 0.000 + 109 154 2 2.9391 0.000 0.000 0.000 0.000 0.000 0.000 + 110 160 2 3.0716 0.000 0.000 0.000 0.000 0.000 0.000 + 111 161 2 3.2290 0.000 0.000 0.000 0.000 0.000 0.000 + 112 165 2 3.4695 0.000 0.000 0.000 0.000 0.000 0.000 + 113 170 2 3.5677 0.000 0.000 0.000 0.000 0.000 0.000 + 114 176 2 3.8686 0.000 0.000 0.000 0.000 0.000 0.000 + 115 178 2 3.9564 0.000 0.000 0.000 0.000 0.000 0.000 + 116 181 2 4.2012 0.000 0.000 0.000 0.000 0.000 0.000 + 117 50 3 0.0918 0.000 0.000 0.000 0.000 0.000 0.000 + 118 52 3 0.1045 0.000 0.000 0.000 0.000 0.000 0.000 + 119 58 3 0.1480 0.000 0.000 0.000 0.000 0.000 0.000 + 120 62 3 0.2121 0.000 0.000 0.000 0.000 0.000 0.000 + 121 68 3 0.4339 0.000 0.000 0.000 0.000 0.000 0.000 + 122 69 3 0.4755 0.000 0.000 0.000 0.000 0.000 0.000 + 123 74 3 0.6514 0.000 0.000 0.000 0.000 0.000 0.000 + 124 79 3 0.7002 0.000 0.000 0.000 0.000 0.000 0.000 + 125 83 3 0.7771 0.000 0.000 0.000 0.000 0.000 0.000 + 126 87 3 0.8712 0.000 0.000 0.000 0.000 0.000 0.000 + 127 89 3 0.8998 0.000 0.000 0.000 0.000 0.000 0.000 + 128 96 3 1.0155 0.000 0.000 0.000 0.000 0.000 0.000 + 129 101 3 1.2270 0.000 0.000 0.000 0.000 0.000 0.000 + 130 102 3 1.2453 0.000 0.000 0.000 0.000 0.000 0.000 + 131 104 3 1.2507 0.000 0.000 0.000 0.000 0.000 0.000 + 132 113 3 1.3465 0.000 0.000 0.000 0.000 0.000 0.000 + 133 114 3 1.3873 0.000 0.000 0.000 0.000 0.000 0.000 + 134 119 3 1.4485 0.000 0.000 0.000 0.000 0.000 0.000 + 135 122 3 1.5013 0.000 0.000 0.000 0.000 0.000 0.000 + 136 127 3 1.6099 0.000 0.000 0.000 0.000 0.000 0.000 + 137 129 3 1.7012 0.000 0.000 0.000 0.000 0.000 0.000 + 138 133 3 1.8178 0.000 0.000 0.000 0.000 0.000 0.000 + 139 138 3 2.1301 0.000 0.000 0.000 0.000 0.000 0.000 + 140 142 3 2.2975 0.000 0.000 0.000 0.000 0.000 0.000 + 141 147 3 2.8390 0.000 0.000 0.000 0.000 0.000 0.000 + 142 150 3 2.9194 0.000 0.000 0.000 0.000 0.000 0.000 + 143 156 3 2.9404 0.000 0.000 0.000 0.000 0.000 0.000 + 144 163 3 3.2973 0.000 0.000 0.000 0.000 0.000 0.000 + 145 166 3 3.4858 0.000 0.000 0.000 0.000 0.000 0.000 + 146 167 3 3.4898 0.000 0.000 0.000 0.000 0.000 0.000 + 147 173 3 3.7788 0.000 0.000 0.000 0.000 0.000 0.000 + 148 175 3 3.8427 0.000 0.000 0.000 0.000 0.000 0.000 + 149 182 3 4.4668 0.000 0.000 0.000 0.000 0.000 0.000 + 150 51 4 0.0918 0.000 0.000 0.000 0.000 0.000 0.000 + 151 61 4 0.2121 0.000 0.000 0.000 0.000 0.000 0.000 + 152 67 4 0.4339 0.000 0.000 0.000 0.000 0.000 0.000 + 153 78 4 0.7002 0.000 0.000 0.000 0.000 0.000 0.000 + 154 88 4 0.8712 0.000 0.000 0.000 0.000 0.000 0.000 + 155 100 4 1.2270 0.000 0.000 0.000 0.000 0.000 0.000 + 156 103 4 1.2507 0.000 0.000 0.000 0.000 0.000 0.000 + 157 108 4 1.3154 0.000 0.000 0.000 0.000 0.000 0.000 + 158 112 4 1.3465 0.000 0.000 0.000 0.000 0.000 0.000 + 159 115 4 1.3873 0.000 0.000 0.000 0.000 0.000 0.000 + 160 123 4 1.5013 0.000 0.000 0.000 0.000 0.000 0.000 + 161 128 4 1.7012 0.000 0.000 0.000 0.000 0.000 0.000 + 162 143 4 2.2975 0.000 0.000 0.000 0.000 0.000 0.000 + 163 149 4 2.9194 0.000 0.000 0.000 0.000 0.000 0.000 + 164 153 4 2.9351 0.000 0.000 0.000 0.000 0.000 0.000 + 165 157 4 2.9404 0.000 0.000 0.000 0.000 0.000 0.000 + 166 162 4 3.2973 0.000 0.000 0.000 0.000 0.000 0.000 + 167 168 4 3.4898 0.000 0.000 0.000 0.000 0.000 0.000 + 168 172 4 3.7788 0.000 0.000 0.000 0.000 0.000 0.000 +------------------------------------------------------------------------------ + @DRVTDA-I, Roots obtained by Davidson method. + calling tda davidson 4 1 + after tda davidson 4 4 1 1 + kroot is 1 +__________________________________________________________________________ + Tamm-Dancoff (CIS) Excitation Energies and Transition Moments + + Excitation Transition Dipole Oscillator + Root Symmetry Energy x y z Strength +__________________________________________________________________________ + 1 1 0.13853 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.138526328001 a.u. 3.7695 eV + Total TDA electronic energy: -1833.519381110648 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 63 0 -0.4410538323 AA + 47 0 59 0 -0.4332998318 AA + 48 0 60 0 0.4332996906 AA + 47 0 53 0 -0.3506275844 AA + 48 0 54 0 0.3506274720 AA + 47 0 64 0 0.2108390374 AA + 47 0 55 0 0.1446290754 AA + 48 0 56 0 -0.1446290494 AA + 47 0 71 0 0.1015783514 AA + 45 0 50 0 -0.0988598060 AA + 46 0 51 0 0.0988596801 AA + 36 0 63 0 -0.0655579372 AA + 47 0 72 0 0.0652038639 AA + 48 0 73 0 -0.0652038412 AA + 47 0 70 0 -0.0608530881 AA +-------------------------------------------------------------------------------- +__________________________________________________________________________ + @DOEOMEE-I, Excitation energies computed by the EOMEE-CC3/CC3-LR method. + @DOEOMEE-I, right-hand eigenvectors will be computed. + Beginning symmetry block 1. 1 roots requested. + @DOEOMEE-I, Matrix dimension for diagonalization: 5021184 + Creating initial guess for root +________________________________________________________________________ + Subspace Eigenvalue + Iteration Dimension (a.u.) (eV) Overlap Residual +________________________________________________________________________ + @NEWGES-I, Using TDA initial guess. +R: 0.707106781186548 +HR: 0.591809158496062 + 1 1 0.308899944D+00 0.8405595D+01 .000000D+00 .296288D+00 +R: 0.816229288351535 +HR: 1.975500581896529 + 2 2 0.165706166D+00 0.4509094D+01 .955159D+00 .122108D+00 +R: 0.751734154273266 +HR: 1.193978145104694 + L-O-C-K-I-N-G O-N R-O-O-T + 3 3 0.149555182D+00 0.4069603D+01 .989713D+00 .906718D-01 +R: 0.760147722262109 +HR: 1.811201835071070 + 4 4 0.142320003D+00 0.3872724D+01 .990513D+00 .419241D-01 +R: 0.729514934332960 +HR: 0.109424428457167 + 5 5 0.143659100D+00 0.3909163D+01 .114847D-01 .428598D-01 +R: 0.727685874167408 +HR: 0.105270460561223 + 6 6 0.141290236D+00 0.3844703D+01 .435457D-01 .413753D-01 +R: 0.727164457590630 +HR: 0.103771600759960 + 7 7 0.136172536D+00 0.3705443D+01 .102235D+00 .441264D-01 +R: 0.726442020243705 +HR: 0.102534198004006 + 8 8 0.134753790D+00 0.3666837D+01 .159627D+00 .471524D-01 +R: 0.724064641778708 +HR: 0.100842135897507 + 9 9 0.134789701D+00 0.3667814D+01 .996216D-01 .500805D-01 +R: 0.722005131589211 +HR: 0.099617199946695 + 10 10 0.131746803D+00 0.3585013D+01 .437859D-01 .252551D-01 +R: 0.722082343983472 +HR: 0.095798770508666 + The phase angle is: 0.56830344068589134 + Cr.Cr. 0.69422988166155530 + Ci.Ci. 0.30577011833844442 + 11 11 0.130706345D+00 0.3556700D+01 .592351D-02 .223394D-01 +R: 0.722130894292069 +HR: 0.095400973442881 + The phase angle is: 0.21000070526315121 + Cr.Cr. 0.60582456843325594 + Ci.Ci. 0.39417543156674345 + The phase angle is: 0.48191835039338932 + Cr.Cr. 8.7764585761758388E-003 + Ci.Ci. 0.99122354142382385 + 12 12 0.130639667D+00 0.3554886D+01 .137081D-01 .149776D-01 +R: 0.721827050819146 +HR: 0.094666296897257 + The phase angle is: 0.76438477533343629 + Cr.Cr. 0.67763010756620212 + Ci.Ci. 0.32236989243379838 + The phase angle is: -0.55834352238560947 + Cr.Cr. 0.18746020993922785 + Ci.Ci. 0.81253979006077182 + 13 13 0.130686582D+00 0.3556163D+01 .212387D-01 .130064D-01 +R: 0.721417158314019 +HR: 0.094465387822271 + The phase angle is: 6.5280789015708246E-002 + Cr.Cr. 0.74585811376797073 + Ci.Ci. 0.25414188623202955 + 14 14 0.130637433D+00 0.3554825D+01 .448818D-02 .834722D-02 +R: 0.721409929894239 +HR: 0.094404293756392 + The phase angle is: -0.66501463351142442 + Cr.Cr. 0.79632112074670258 + Ci.Ci. 0.20367887925329739 + The phase angle is: 0.58887519618431428 + Cr.Cr. 0.36867431624669406 + Ci.Ci. 0.63132568375330589 + 15 15 0.130692835D+00 0.3556333D+01 .405777D-02 .621531D-02 +R: 0.721305668463155 +HR: 0.094312831504317 + The phase angle is: -5.7417428086360453E-002 + Cr.Cr. 0.65242451676309055 + Ci.Ci. 0.34757548323690945 + The phase angle is: 0.63075754444704513 + Cr.Cr. 0.66672962621619725 + Ci.Ci. 0.33327037378380242 + 16 16 0.130656316D+00 0.3555339D+01 .346980D-02 .466093D-02 +R: 0.721219328993297 +HR: 0.094173149434562 + The phase angle is: -0.59807604397452352 + Cr.Cr. 0.59431612252363686 + Ci.Ci. 0.40568387747636298 + The phase angle is: -0.73818537557357644 + Cr.Cr. 0.25524071227233547 + Ci.Ci. 0.74475928772766442 + 17 17 0.130450152D+00 0.3549729D+01 .281156D-02 .365017D-02 +R: 0.721218055547343 +HR: 0.094106702007500 + The phase angle is: 0.60330044568309360 + Cr.Cr. 0.61372663700201546 + Ci.Ci. 0.38627336299798465 + The phase angle is: 0.27883919626462850 + Cr.Cr. 8.0572874000099187E-002 + Ci.Ci. 0.91942712599990062 + The phase angle is: 0.10449288929033211 + Cr.Cr. 0.16665068473945949 + Ci.Ci. 0.83334931526054057 + The phase angle is: 0.49253995596447875 + Cr.Cr. 9.3952030944399675E-002 + Ci.Ci. 0.90604796905560026 + 18 18 0.130447137D+00 0.3549647D+01 .587205D-02 .222499D-02 +R: 0.721217943493342 +HR: 0.094089312897647 + The phase angle is: 9.9140292052032009E-002 + Cr.Cr. 0.41442050385650714 + Ci.Ci. 0.58557949614349236 + The phase angle is: -0.70230752704571697 + Cr.Cr. 0.77850322581381393 + Ci.Ci. 0.22149677418618563 + The phase angle is: -0.46484134810168193 + Cr.Cr. 0.73487429371715873 + Ci.Ci. 0.26512570628284088 + 19 19 0.130465344D+00 0.3550142D+01 .259958D-02 .157123D-02 +R: 0.721213362423680 +HR: 0.094084950288632 + The phase angle is: -0.30039145607483397 + Cr.Cr. 0.41117613901627315 + Ci.Ci. 0.58882386098372674 + The phase angle is: -0.77068819901898511 + Cr.Cr. 0.58638498645637160 + Ci.Ci. 0.41361501354362867 + The phase angle is: -0.68059758246266877 + Cr.Cr. 4.5522429895154771E-003 + Ci.Ci. 0.99544775701048438 + 20 20 0.130449301D+00 0.3549706D+01 .358493D-02 .107897D-02 +R: 0.721195825664444 +HR: 0.094088748226444 + The phase angle is: 0.29624996084130101 + Cr.Cr. 0.28267886534545500 + Ci.Ci. 0.71732113465454517 + The phase angle is: 0.74904624725238367 + Cr.Cr. 0.66651871251151706 + Ci.Ci. 0.33348128748848332 + 21 21 0.130471210D+00 0.3550302D+01 .148674D-02 .818315D-03 +R: 0.721194887115095 +HR: 0.094091116758433 + The phase angle is: 0.36824629086428051 + Cr.Cr. 0.76919444426295014 + Ci.Ci. 0.23080555573705000 + The phase angle is: 0.10436905766884869 + Cr.Cr. 0.63247379240465396 + Ci.Ci. 0.36752620759534610 + The phase angle is: 0.51686286935640124 + Cr.Cr. 0.90275151237983764 + Ci.Ci. 9.7248487620162222E-002 + 22 22 0.130477227D+00 0.3550466D+01 .434415D-03 .667733D-03 +R: 0.721200104300974 +HR: 0.094097915262396 + The phase angle is: 0.62857978400990322 + Cr.Cr. 0.77696485993847852 + Ci.Ci. 0.22303514006152125 + The phase angle is: 0.13818650834748294 + Cr.Cr. 0.61004281121572324 + Ci.Ci. 0.38995718878427693 + 23 23 0.130477137D+00 0.3550463D+01 .618360D-04 .457038D-03 +R: 0.721208601120572 +HR: 0.094105047968447 + The phase angle is: 0.69443952987164881 + Cr.Cr. 0.23212153018392129 + Ci.Ci. 0.76787846981607843 + The phase angle is: -0.20694011442107868 + Cr.Cr. 0.32099278432254508 + Ci.Ci. 0.67900721567745503 + The phase angle is: 0.41136515048918465 + Cr.Cr. 0.13680940065051556 + Ci.Ci. 0.86319059934948439 + The phase angle is: -1.0069535555831967E-002 + Cr.Cr. 0.99133255219287919 + Ci.Ci. 8.6674478071207730E-003 + 24 24 0.130482347D+00 0.3550605D+01 .879433D-04 .393402D-03 +R: 0.721210674100878 +HR: 0.094107147263207 + The phase angle is: -0.52342818720482831 + Cr.Cr. 0.23170562569875330 + Ci.Ci. 0.76829437430124636 + The phase angle is: -0.63446920592515565 + Cr.Cr. 0.26819924695893005 + Ci.Ci. 0.73180075304107006 + The phase angle is: -3.5468795914650977E-002 + Cr.Cr. 0.26085965580762865 + Ci.Ci. 0.73914034419237140 + The phase angle is: 0.44903623154493960 + Cr.Cr. 0.12178145705393183 + Ci.Ci. 0.87821854294606794 + 25 25 0.130492509D+00 0.3550882D+01 .223045D-03 .231569D-03 +R: 0.721212957549603 +HR: 0.094110696227003 + The phase angle is: -7.3334834266887014E-002 + Cr.Cr. 0.22556609035886893 + Ci.Ci. 0.77443390964113112 + The phase angle is: -0.19979080033228139 + Cr.Cr. 0.27700021456710083 + Ci.Ci. 0.72299978543289956 + The phase angle is: -0.39932482739673819 + Cr.Cr. 0.34348236725716191 + Ci.Ci. 0.65651763274283792 + The phase angle is: -0.69169394989449473 + Cr.Cr. 0.71279936513870568 + Ci.Ci. 0.28720063486129410 + The phase angle is: -0.47819337195132455 + Cr.Cr. 9.4972898667991645E-003 + Ci.Ci. 0.99050271013320090 + The phase angle is: 5.8194917211658322E-002 + Cr.Cr. 1.9119709554948884E-002 + Ci.Ci. 0.98088029044505065 + 26 26 0.130486305D+00 0.3550713D+01 .137011D-03 .149570D-03 +R: 0.721210180987713 +HR: 0.094106758245920 + The phase angle is: -0.78464812221100821 + Cr.Cr. 0.82014697208718623 + Ci.Ci. 0.17985302791281399 + The phase angle is: 0.70296807432378328 + Cr.Cr. 0.27682356883868547 + Ci.Ci. 0.72317643116131458 + The phase angle is: -0.43693085873579457 + Cr.Cr. 0.26439618878648558 + Ci.Ci. 0.73560381121351437 + 27 27 0.130481788D+00 0.3550590D+01 .203101D-03 .114278D-03 +R: 0.721210437999642 +HR: 0.094105169144602 + The phase angle is: -0.52917760397989200 + Cr.Cr. 0.81641175658232601 + Ci.Ci. 0.18358824341767443 + The phase angle is: -0.26935218261893529 + Cr.Cr. 0.72955952730407136 + Ci.Ci. 0.27044047269592852 + The phase angle is: -0.11108674211148335 + Cr.Cr. 0.24698873006691519 + Ci.Ci. 0.75301126993308465 + The phase angle is: -0.67565247642293791 + Cr.Cr. 8.0338479440350719E-002 + Ci.Ci. 0.91966152055964956 + 28 28 0.130482753D+00 0.3550616D+01 .131401D-03 .644749D-04 +R: 0.721211533137290 +HR: 0.094105190026067 + The phase angle is: -0.35794186939628697 + Cr.Cr. 0.80586741871239842 + Ci.Ci. 0.19413258128760119 + The phase angle is: -0.16845901332281432 + Cr.Cr. 0.27230975576002631 + Ci.Ci. 0.72769024423997364 + The phase angle is: 0.31788908615199474 + Cr.Cr. 0.26821594647898189 + Ci.Ci. 0.73178405352101805 + The phase angle is: -0.45920242829415142 + Cr.Cr. 0.98606811680574968 + Ci.Ci. 1.3931883194250708E-002 + 29 29 0.130482604D+00 0.3550612D+01 .107910D-03 .469748D-04 +R: 0.721212401073973 +HR: 0.094105027592544 + The phase angle is: -0.64707187625281903 + Cr.Cr. 0.19511272720451203 + Ci.Ci. 0.80488727279548788 + The phase angle is: 0.25562326906082755 + Cr.Cr. 0.74084831480280045 + Ci.Ci. 0.25915168519719933 + The phase angle is: 0.10751383486197026 + Cr.Cr. 0.27018642646321384 + Ci.Ci. 0.72981357353678622 + 30 30 0.130482765D+00 0.3550617D+01 .148628D-04 .292806D-04 +R: 0.721213690855233 +HR: 0.094105898603615 + The phase angle is: -0.30882360984335688 + Cr.Cr. 0.80626902259982514 + Ci.Ci. 0.19373097740017528 + The phase angle is: -0.64750584800898381 + Cr.Cr. 0.74137330834699766 + Ci.Ci. 0.25862669165300273 + The phase angle is: -0.41402339824632778 + Cr.Cr. 0.74368930312329340 + Ci.Ci. 0.25631069687670605 + The phase angle is: -0.65867937130989396 + Cr.Cr. 1.7189310158332752E-002 + Ci.Ci. 0.98281068984166731 + The phase angle is: -0.24295105785858617 + Cr.Cr. 0.23673626409955489 + Ci.Ci. 0.76326373590044505 + The phase angle is: -0.30677941088878258 + Cr.Cr. 0.93267326927671168 + Ci.Ci. 6.7326730723288195E-002 + The phase angle is: 0.42672364477424413 + Cr.Cr. 4.5425348757850918E-002 + Ci.Ci. 0.95457465124214880 + 31 31 0.130482947D+00 0.3550621D+01 .277448D-04 .210662D-04 +R: 0.721214198846871 +HR: 0.094105941600953 + The phase angle is: -0.31420938979938118 + Cr.Cr. 0.19071199375644485 + Ci.Ci. 0.80928800624355524 + The phase angle is: 0.34924698977345198 + Cr.Cr. 0.74019347866960505 + Ci.Ci. 0.25980652133039506 + The phase angle is: 0.57314053174296264 + Cr.Cr. 0.25188901805097541 + Ci.Ci. 0.74811098194902459 + The phase angle is: 0.54320944561226159 + Cr.Cr. 0.63336463246202757 + Ci.Ci. 0.36663536753797255 + 32 32 0.130482983D+00 0.3550622D+01 .332249D-04 .159791D-04 +R: 0.721214458834106 +HR: 0.094106049559769 + The phase angle is: 8.0723057134610646E-003 + Cr.Cr. 0.80342654658282642 + Ci.Ci. 0.19657345341717350 + The phase angle is: 0.66754643791084090 + Cr.Cr. 0.26090499732546585 + Ci.Ci. 0.73909500267453410 + The phase angle is: -0.63655315041555105 + Cr.Cr. 0.26456789222876703 + Ci.Ci. 0.73543210777123313 + The phase angle is: 0.14529938618260485 + Cr.Cr. 0.73821670483930624 + Ci.Ci. 0.26178329516069393 + 33 33 0.130482745D+00 0.3550616D+01 .192360D-04 .121749D-04 +R: 0.721214575140488 +HR: 0.094106037366844 + The phase angle is: -0.28448814147304075 + Cr.Cr. 0.20782843962605357 + Ci.Ci. 0.79217156037394609 + The phase angle is: -0.58376241438959942 + Cr.Cr. 0.74066752499476385 + Ci.Ci. 0.25933247500523615 + The phase angle is: 0.22937972865810780 + Cr.Cr. 0.26023715838529987 + Ci.Ci. 0.73976284161469974 + The phase angle is: -0.36942026354396179 + Cr.Cr. 0.17106886391401824 + Ci.Ci. 0.82893113608598168 + 34 34 0.130482664D+00 0.3550614D+01 .262820D-05 .860800D-05 + Converged eigenvalue: 0.13048266394756342 a.u. + Total EOMEE-CC3 electronic energy -1835.875039446611 a.u. + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 63 0 0.5731794183 AA + 47 0 64 0 -0.2673872671 AA + 47 0 71 0 -0.1239713953 AA + 47 0 70 0 0.0768134895 AA + 45 0 50 0 0.0701095872 AA + 46 0 51 0 -0.0701092754 AA + 47 0 92 0 0.0493936149 AA + 47 0 59 0 0.0432062911 AA + 48 0 60 0 -0.0432055985 AA + 46 47 51 63 -0.0428290744 ABAB + 47 46 63 51 -0.0428290744 ABAB + 45 47 50 63 -0.0359391662 ABAB + 47 45 63 50 -0.0359391662 ABAB + 47 0 97 0 -0.0356351161 AA + 47 0 49 0 -0.0354376073 AA +-------------------------------------------------------------------------------- + Solution of 1 roots required 34 iterations. + @CHECKOUT-I, Total execution time (CPU/WALL): 827599.47/ 25937.41 seconds. +--executable xvee finished with status 0 in 25937.53 seconds (walltime). + The final electronic energy is -1835.875039446610799 a.u. + This computation required 36004.96 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Fri 13 Jun 2025 10:33:48 PM PDT +Total of 36005 seconds elapsed for this process. diff --git a/14433/EOM-CCSD_vs_CC3/CC3/GENBAS b/14433/EOM-CCSD_vs_CC3/CC3/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/EOM-CCSD_vs_CC3/CC3/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/EOM-CCSD_vs_CC3/CC3/ZMAT b/14433/EOM-CCSD_vs_CC3/CC3/ZMAT new file mode 100644 index 0000000..adaf0a5 --- /dev/null +++ b/14433/EOM-CCSD_vs_CC3/CC3/ZMAT @@ -0,0 +1,52 @@ +SPE on FeCO5 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 a90 +C 1 rFeCEq 3 a120 2 dn90 +C 1 rFeCEq 3 a120 2 d90 +C 1 rFeCAx 3 a90 4 dn90 +O 1 rFeOAx 3 a90 4 d90 +O 1 rFeOAx 3 a90 4 dn90 +O 1 rFeOEq 2 a90 3 d0 +O 1 rFeOEq 2 a90 4 d0 +O 1 rFeOEq 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CC3 + EXCITE = EOMEE + BASIS = SPECIAL + DROPMO = 1>15 + RELATIVTY = X2C1E + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON + ESTATE_SYM = 1/0/0/0 + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/EOM-CCSD_vs_CC3/EOM-CCSD/FeCO5_EOM-CCSD.out b/14433/EOM-CCSD_vs_CC3/EOM-CCSD/FeCO5_EOM-CCSD.out new file mode 100644 index 0000000..53732eb --- /dev/null +++ b/14433/EOM-CCSD_vs_CC3/EOM-CCSD/FeCO5_EOM-CCSD.out @@ -0,0 +1,2599 @@ + --invoking executable-- +/opt/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 + + node007 + Fri 13 Jun 2025 12:00:46 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +SPE on FeCO5 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 a90 +C 1 rFeCEq 3 a120 2 dn90 +C 1 rFeCEq 3 a120 2 d90 +C 1 rFeCAx 3 a90 4 dn90 +O 1 rFeOAx 3 a90 4 d90 +O 1 rFeOAx 3 a90 4 dn90 +O 1 rFeOEq 2 a90 3 d0 +O 1 rFeOEq 2 a90 4 d0 +O 1 rFeOEq 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD + EXCITE = EOMEE + BASIS = SPECIAL + DROPMO = 1>15 + RELATIVTY = X2C1E + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON + ESTATE_SYM = 8/0/0/0 + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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 [ 10] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 1, 2, 3, 4, 5, 6, 7, 8, + 9, 10, 11, 12, 13, 14, 15, + 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] *** + ESTATE_SYM IEXSYM 8, 0, 0, 0, + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT EOMEE [ 3] *** + 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 ON [ 1] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC ON [ 1] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 23, 11, 11, 3, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + 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 RHF [ 0] *** + RELATIVIST IRELAT X2C1E [ 11] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 11 entries found in Z-matrix + Job Title : SPE on FeCO5 + There are 9 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 a90 + C 1 rFeCE 3 a120 2 dn90 + C 1 rFeCE 3 a120 2 d90 + C 1 rFeCA 3 a90 4 dn90 + O 1 rFeOA 3 a90 4 d90 + O 1 rFeOA 3 a90 4 dn90 + O 1 rFeOE 2 a90 3 d0 + O 1 rFeOE 2 a90 4 d0 + O 1 rFeOE 2 a90 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.8295658558 + rFeCE 1.8304279377 + a90 90.0000000000 + a120 120.0000000000 + dn90 -90.0000000000 + d90 90.0000000000 + rFeOA 2.9838000837 + rFeOE 2.9875299886 + d0 0.0000000000 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263568807 0.0263568807 0.0307118455 + Rotational constants (in MHz): + 790.1595147912 790.1595147912 920.7180943059 +******************************************************************************** + The full molecular point group is D3h . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 794.324169968254409 a.u. + *There are 4 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 4 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 4] rFeCA[ 1] rFeOE[25] rFeOA[13] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + rFeCE[ 4] rFeCA[ 1] rFeOE[25] rFeOA[13] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45737912 0.00000000 + C 6 -2.99558899 0.00000000 -1.72950411 + C 6 -0.00000000 0.00000000 3.45900822 + C 6 2.99558899 -0.00000000 -1.72950411 + C 6 -0.00000000 3.45737912 0.00000000 + O 8 -0.00000000 -5.63856615 0.00000000 + O 8 -0.00000000 5.63856615 0.00000000 + O 8 -4.88924571 -0.00000000 -2.82280733 + O 8 -0.00000000 -0.00000000 5.64561465 + O 8 4.88924571 -0.00000000 -2.82280733 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83043 2.58801 0.00000 + C [ 4] 1.83043 2.58801 3.17039 0.00000 + C [ 5] 1.83043 2.58801 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65913 2.58801 2.58801 2.58801 + O [ 7] 2.98380 1.15423 3.50050 3.50050 3.50050 + O [ 8] 2.98380 4.81337 3.50050 3.50050 3.50050 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15423 5.96760 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263568807 0.0307118455 0.0263568807 + Rotational constants (in MHz): + 790.1595147912 920.7180943059 790.1595147912 + ECPDATA file not present. Using default ECPDATA. + There are 183 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.27/ 0.51 seconds. +--executable xjoda finished with status 0 in 0.55 seconds (walltime). + --invoking executable-- +/opt/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) *** +SPE on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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-1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.457379119003190 0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -2.995588988735656 0.000000000000000 -1.729504109028010 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.000000000000001 0.000000000000000 3.459008218056020 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 -0.000000000000000 -5.638566150538215 0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -4.889245707483187 -0.000000000000000 -2.822807325349641 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.000000000000000 -0.000000000000000 5.645614650699281 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 794.3241699683 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.44/ 0.09 SECONDS. + @TWOEL-I, 4283576 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6960296 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8577160 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33119538. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 52.60/ 17.26 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 54.15/ 17.35 seconds. +--executable xvmol finished with status 0 in 17.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.38/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + a + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + Spherical gaussians are used. + Evaluated one-electron integrals: dipole integrals + keyword missing for gradient integrals in sfree + pVp integrals for spin-free DHF + derivative pVp integrals for spin-free DHF + Evaluation of 1e integral derivatives required 22.49 seconds. + Evaluation of 2e integral derivatives required 0.00 seconds. + + + @CHECKOUT-I, Total execution time (CPU/WALL): 22.50/ 14.47 seconds. +--executable xvdint finished with status 0 in 15.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvpropx2c + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.69/ 0.38 seconds. +--executable xvpropx2c finished with status 0 in 0.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 794.324169968254751 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1396.775594542177259 0.9511377007D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1260.765683043055105 0.9151135069D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1392.577319310062649 0.9592762095D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1260.650380177666648 0.9692661916D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1392.544225832083612 0.9713131105D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1260.652310790266711 0.9714202630D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1392.543924400860760 0.9714417539D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 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-1833.657907438659549 0.1905221847D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 60 -1833.657907438663187 0.6651030038D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 61 -1833.657907438671373 0.3099342294D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 62 -1833.657907438669099 0.1635809088D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 63 -1833.657907438659095 0.6013174847D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 64 -1833.657907438661823 0.6530076035D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 65 -1833.657907438657730 0.1139477757D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 66 -1833.657907438652728 0.1043727771D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 67 -1833.657907438653183 0.1924596482D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 68 -1833.657907438665006 0.8082743364D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 69 -1833.657907438650909 0.1003940042D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 70 -1833.657907438664097 0.5108189427D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 71 -1833.657907438663642 0.2141584687D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 72 -1833.657907438659549 0.1641389247D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 73 -1833.657907438656821 0.1799200788D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 74 -1833.657907438668644 0.2386650877D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 75 -1833.657907438660914 0.2833626667D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 76 -1833.657907438659095 0.2141513633D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 77 -1833.657907438649090 0.3139444260D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 78 -1833.657907438657730 0.1677689099D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000242 + E(SCF)= -1833.657907438648635 0.5883560306D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -263.5301800124 -7171.0207657893 A1' A1 (1) + 2 2 -32.4606567009 -883.2993749039 A1' A1 (1) + 3 118 -27.6437381191 -752.2243565679 A (3) + 4 74 -27.6336509468 -751.9498706552 E 1 (2) + 5 3 -27.6336509468 -751.9498706551 E (1) + 6 119 -20.7088702953 -563.5170093870 E (3) + 7 4 -20.7088688144 -563.5169690879 E (1) + 8 75 -20.6838014520 -562.8348514808 A1 (2) + 9 5 -20.6838014520 -562.8348514807 (1) + 10 6 -20.6838002736 -562.8348194149 (1) + 11 120 -11.4202610133 -310.7611009610 E (3) + 12 7 -11.4202585919 -310.7610350702 E (1) + 13 76 -11.4042066002 -310.3242381714 (2) + 14 8 -11.4042066002 -310.3242381713 (1) + 15 9 -11.4042061668 -310.3242263785 (1) + 16 10 -4.2091161291 -114.5358727630 A (1) + 17 121 -2.7479084909 -74.7743914936 A (3) + 18 77 -2.7352973868 -74.4312259040 E (2) + 19 11 -2.7352973868 -74.4312259040 E (1) + 20 12 -1.5299152117 -41.6311093947 A (1) + 21 122 -1.5298187436 -41.6284843645 A (3) + 22 13 -1.5059843335 -40.9799170922 A (1) + 23 78 -1.5058062678 -40.9750716792 E (2) + 24 14 -1.5058062678 -40.9750716791 E (1) + 25 15 -0.8672320192 -23.5985829719 A (1) + 26 123 -0.8289742162 -22.5575352258 A (3) + 27 79 -0.8084223087 -21.9982893907 E (2) + 28 16 -0.8084223087 -21.9982893906 E (1) + 29 17 -0.8082042996 -21.9923570624 A (1) + 30 18 -0.7302256055 -19.8704489207 A (1) + 31 162 -0.6681173387 -18.1803970584 E' 1 (4) + 32 124 -0.6681173387 -18.1803970583 E' A1 (3) + 33 125 -0.6674745090 -18.1629047744 A (3) + 34 80 -0.6652734087 -18.1030097889 E (2) + 35 19 -0.6652734087 -18.1030097889 E (1) + 36 20 -0.6426882572 -17.4884365727 E (1) + 37 81 -0.6426882572 -17.4884365726 E (2) + 38 82 -0.6318315187 -17.1930096997 A ' 1 (2) + 39 163 -0.6253057619 -17.0154348281 E' 1 (4) + 40 126 -0.6253057619 -17.0154348280 E' A1 (3) + 41 83 -0.6224100877 -16.9366395271 E (2) + 42 21 -0.6224100876 -16.9366395271 E (1) + 43 22 -0.6045997416 -16.4519953722 A (1) + 44 127 -0.6011600765 -16.3583973276 A (3) + 45 128 -0.4803857954 -13.0719620599 E' A1 (3) + 46 164 -0.4803857954 -13.0719620597 E' 1 (4) + 47 23 -0.3427625375 -9.3270428221 E (1) + 48 84 -0.3427625374 -9.3270428217 E (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0817657775 2.2249599199 A ' 1 (1) + 50 129 0.0918460743 2.4992587407 E' A1 (3) + 51 165 0.0918460743 2.4992587408 E' 1 (4) + 52 130 0.1044620316 2.8425563924 A (3) + 53 25 0.1103361001 3.0023979222 E (1) + 54 85 0.1103361001 3.0023979224 E (2) + 55 26 0.1333183823 3.6277776157 E (1) + 56 86 0.1333183823 3.6277776157 E (2) + 57 87 0.1375320667 3.7424377977 A ' 1 (2) + 58 131 0.1480428286 4.0284501677 A (3) + 59 27 0.1525319071 4.1506042046 E (1) + 60 88 0.1525319071 4.1506042048 E 1 (2) + 61 166 0.2121089878 5.7717789885 E' 1 (4) + 62 132 0.2121089878 5.7717789886 E' A1 (3) + 63 28 0.2713174589 7.3829233969 A (1) + 64 29 0.3471598503 9.4466997887 A (1) + 65 30 0.3736905813 10.1686376817 E (1) + 66 89 0.3736905814 10.1686376827 E (2) + 67 167 0.4338744296 11.8063234503 E' 1 (4) + 68 133 0.4338744296 11.8063234503 E' A1 (3) + 69 134 0.4755443646 12.9402200282 A (3) + 70 31 0.4803854845 13.0719535979 A (1) + 71 32 0.5338073484 14.5256364201 A (1) + 72 33 0.5403540010 14.7037798925 E (1) + 73 90 0.5403540010 14.7037798932 E (2) + 74 135 0.6513797569 17.7249443039 A (3) + 75 34 0.6738262735 18.3357450740 E (1) + 76 91 0.6738262736 18.3357450754 E (2) + 77 35 0.6947126586 18.9040925069 A (1) + 78 168 0.7002009626 19.0534368508 E' 1 (4) + 79 136 0.7002009626 19.0534368509 E' A1 (3) + 80 36 0.7352917197 20.0083048948 E (1) + 81 92 0.7352917197 20.0083048948 E 1 (2) + 82 93 0.7706475498 20.9703859443 A ' 1 (2) + 83 137 0.7771218123 21.1465595830 A (3) + 84 37 0.8372972581 22.7840167102 A (1) + 85 38 0.8610942680 23.4315662693 E (1) + 86 94 0.8610942680 23.4315662697 E (2) + 87 138 0.8712070726 23.7067496742 E' A1 (3) + 88 169 0.8712070726 23.7067496742 E' 1 (4) + 89 139 0.8998116589 24.4851200386 A (3) + 90 39 0.9252573925 25.1775336498 E (1) + 91 95 0.9252573925 25.1775336506 E (2) + 92 40 0.9405748989 25.5943441903 A (1) + 93 41 0.9873837775 26.8680785318 A (1) + 94 42 1.0128500203 27.5610502293 E (1) + 95 96 1.0128500203 27.5610502295 E (2) + 96 140 1.0155453950 27.6343951026 A (3) + 97 43 1.0639912140 28.9526728597 A (1) + 98 44 1.2168433882 33.1119919732 E (1) + 99 97 1.2168433882 33.1119919734 E (2) + 100 170 1.2270342416 33.3892991943 E' 1 (4) + 101 141 1.2270342416 33.3892991943 E' A1 (3) + 102 142 1.2452842537 33.8859072686 A (3) + 103 171 1.2506692354 34.0324400714 E' 1 (4) + 104 143 1.2506692354 34.0324400715 E' A1 (3) + 105 45 1.2629903953 34.3677158784 E (1) + 106 98 1.2629903954 34.3677158785 E (2) + 107 99 1.2879356612 35.0465110716 A ' 1 (2) + 108 172 1.3154389404 35.7949133459 A1' (4) + 109 46 1.3243596469 36.0376581116 E (1) + 110 100 1.3243596469 36.0376581116 E (2) + 111 47 1.3310907187 36.2208198868 A (1) + 112 173 1.3465038149 36.6402315580 E' 1 (4) + 113 144 1.3465038149 36.6402315580 E' A1 (3) + 114 145 1.3873488102 37.7516803837 E' A1 (3) + 115 174 1.3873488102 37.7516803838 E' 1 (4) + 116 48 1.4040984998 38.2074626096 E (1) + 117 101 1.4040984998 38.2074626098 E (2) + 118 102 1.4458457676 39.3434635206 A ' 1 (2) + 119 146 1.4484920862 39.4154735085 A (3) + 120 49 1.4848755390 40.4055175923 E (1) + 121 103 1.4848755390 40.4055175923 E 1 (2) + 122 147 1.5012821545 40.8519642988 E' A1 (3) + 123 175 1.5012821545 40.8519642989 E' 1 (4) + 124 50 1.5791890575 42.9719189058 A (1) + 125 51 1.5868814722 43.1812401513 E (1) + 126 104 1.5868814724 43.1812401572 E 1 (2) + 127 148 1.6099119753 43.8079320012 A (3) + 128 176 1.7012078078 46.2922179007 E' 1 (4) + 129 149 1.7012078078 46.2922179007 E' A1 (3) + 130 52 1.7198387362 46.7991912377 E (1) + 131 105 1.7198387363 46.7991912398 E (2) + 132 53 1.7559317930 47.7813332447 A (1) + 133 150 1.8177921605 49.4646394208 A (3) + 134 54 1.8388191671 50.0368133589 E (1) + 135 106 1.8388191671 50.0368133596 E (2) + 136 55 1.9262102330 52.4148451601 A (1) + 137 56 2.1127961447 57.4921059388 A (1) + 138 151 2.1300868261 57.9626093001 A (3) + 139 107 2.1472831468 58.4305449748 E (2) + 140 57 2.1472831468 58.4305449748 E (1) + 141 58 2.1693226101 59.0302692626 A (1) + 142 152 2.2974783896 62.5175653133 E' A1 (3) + 143 177 2.2974783896 62.5175653133 E' 1 (4) + 144 59 2.4748143538 67.3431222255 A (1) + 145 60 2.5078137118 68.2410804066 E (1) + 146 108 2.5078137118 68.2410804085 E (2) + 147 153 2.8389638615 77.2521340943 A (3) + 148 61 2.8887817060 78.6077465603 A (1) + 149 178 2.9194271734 79.4416521245 E' 1 (4) + 150 154 2.9194271734 79.4416521245 E' A1 (3) + 151 62 2.9214681548 79.4971900505 E (1) + 152 109 2.9214681548 79.4971900505 E 1 (2) + 153 179 2.9350888336 79.8678275655 A1' (4) + 154 110 2.9390938010 79.9768082677 E (2) + 155 63 2.9390938010 79.9768082677 E (1) + 156 155 2.9404074764 80.0125551937 E' A1 (3) + 157 180 2.9404074764 80.0125551938 E' A1 (4) + 158 64 2.9555047809 80.4233737337 A (1) + 159 65 3.0715841896 83.5820550277 E (1) + 160 111 3.0715841896 83.5820550277 E (2) + 161 112 3.2290172503 87.8660264039 A ' 1 (2) + 162 181 3.2972668241 89.7231917234 E' 1 (4) + 163 156 3.2972668241 89.7231917234 E' A1 (3) + 164 66 3.4695229453 94.4105190801 E (1) + 165 113 3.4695229453 94.4105190801 E (2) + 166 157 3.4858219007 94.8540362037 A (3) + 167 158 3.4897557889 94.9610827440 E' A1 (3) + 168 182 3.4897557889 94.9610827440 E' 1 (4) + 169 67 3.5677319020 97.0829206533 E (1) + 170 114 3.5677319020 97.0829206533 E (2) + 171 68 3.5737233917 97.2459573777 A (1) + 172 183 3.7788252149 102.8270617255 E' 1 (4) + 173 159 3.7788252149 102.8270617255 E' A1 (3) + 174 69 3.8368973786 104.4072856344 A (1) + 175 160 3.8426877346 104.5648492316 A (3) + 176 115 3.8685793167 105.2693950000 E (2) + 177 70 3.8685793167 105.2693950000 E (1) + 178 116 3.9563664071 107.6582031735 A ' 1 (2) + 179 71 3.9922316543 108.6341461676 A (1) + 180 72 4.2012437807 114.3216552736 E (1) + 181 117 4.2012437807 114.3216552736 E (2) + 182 161 4.4667693762 121.5469740544 A (3) + 183 73 4.5189138101 122.9658962370 A (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 245.21/ 15.35 seconds. +--executable xvscf finished with status 0 in 15.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 15 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 24 25 26 35 36 37 + There are 168 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283576 AO integrals were read. + 2938485 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960296 AO integrals were read. + 5284874 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298506 AO integrals were read. + 10107713 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577160 AO integrals were read. + 7100248 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -4.2091161 1 85 0.1333184 2 + 2 -2.7352974 1 86 0.1375321 2 + 3 -1.5299152 1 87 0.1525319 2 + 4 -1.5059843 1 88 0.3736906 2 + 5 -1.5058063 1 89 0.5403540 2 + 6 -0.8672320 1 90 0.6738263 2 + 7 -0.8084223 1 91 0.7352917 2 + 8 -0.8082043 1 92 0.7706475 2 + 9 -0.7302256 1 93 0.8610943 2 + 10 -0.6652734 1 94 0.9252574 2 + 11 -0.6426883 1 95 1.0128500 2 + 12 -0.6224101 1 96 1.2168434 2 + 13 -0.6045997 1 97 1.2629904 2 + 14 -0.3427625 1 98 1.2879357 2 + 15 -2.7352974 2 99 1.3243596 2 + 16 -1.5058063 2 100 1.4040985 2 + 17 -0.8084223 2 101 1.4458458 2 + 18 -0.6652734 2 102 1.4848755 2 + 19 -0.6426883 2 103 1.5868815 2 + 20 -0.6318315 2 104 1.7198387 2 + 21 -0.6224101 2 105 1.8388192 2 + 22 -0.3427625 2 106 2.1472831 2 + 23 -2.7479085 3 107 2.5078137 2 + 24 -1.5298187 3 108 2.9214682 2 + 25 -0.8289742 3 109 2.9390938 2 + 26 -0.6681173 3 110 3.0715842 2 + 27 -0.6674745 3 111 3.2290173 2 + 28 -0.6253058 3 112 3.4695229 2 + 29 -0.6011601 3 113 3.5677319 2 + 30 -0.4803858 3 114 3.8685793 2 + 31 -0.6681173 4 115 3.9563664 2 + 32 -0.6253058 4 116 4.2012438 2 + 33 -0.4803858 4 117 0.0918461 3 + 34 0.0817658 1 118 0.1044620 3 + 35 0.1103361 1 119 0.1480428 3 + 36 0.1333184 1 120 0.2121090 3 + 37 0.1525319 1 121 0.4338744 3 + 38 0.2713175 1 122 0.4755444 3 + 39 0.3471599 1 123 0.6513798 3 + 40 0.3736906 1 124 0.7002010 3 + 41 0.4803855 1 125 0.7771218 3 + 42 0.5338073 1 126 0.8712071 3 + 43 0.5403540 1 127 0.8998117 3 + 44 0.6738263 1 128 1.0155454 3 + 45 0.6947127 1 129 1.2270342 3 + 46 0.7352917 1 130 1.2452843 3 + 47 0.8372973 1 131 1.2506692 3 + 48 0.8610943 1 132 1.3465038 3 + 49 0.9252574 1 133 1.3873488 3 + 50 0.9405749 1 134 1.4484921 3 + 51 0.9873838 1 135 1.5012822 3 + 52 1.0128500 1 136 1.6099120 3 + 53 1.0639912 1 137 1.7012078 3 + 54 1.2168434 1 138 1.8177922 3 + 55 1.2629904 1 139 2.1300868 3 + 56 1.3243596 1 140 2.2974784 3 + 57 1.3310907 1 141 2.8389639 3 + 58 1.4040985 1 142 2.9194272 3 + 59 1.4848755 1 143 2.9404075 3 + 60 1.5791891 1 144 3.2972668 3 + 61 1.5868815 1 145 3.4858219 3 + 62 1.7198387 1 146 3.4897558 3 + 63 1.7559318 1 147 3.7788252 3 + 64 1.8388192 1 148 3.8426877 3 + 65 1.9262102 1 149 4.4667694 3 + 66 2.1127961 1 150 0.0918461 4 + 67 2.1472831 1 151 0.2121090 4 + 68 2.1693226 1 152 0.4338744 4 + 69 2.4748144 1 153 0.7002010 4 + 70 2.5078137 1 154 0.8712071 4 + 71 2.8887817 1 155 1.2270342 4 + 72 2.9214682 1 156 1.2506692 4 + 73 2.9390938 1 157 1.3154389 4 + 74 2.9555048 1 158 1.3465038 4 + 75 3.0715842 1 159 1.3873488 4 + 76 3.4695229 1 160 1.5012822 4 + 77 3.5677319 1 161 1.7012078 4 + 78 3.5737234 1 162 2.2974784 4 + 79 3.8368974 1 163 2.9194272 4 + 80 3.8685793 1 164 2.9350888 4 + 81 3.9922317 1 165 2.9404075 4 + 82 4.2012438 1 166 3.2972668 4 + 83 4.5189138 1 167 3.4897558 4 + 84 0.1103361 2 168 3.7788252 4 +------------------------------------------------------------------------ + -4.2091161290593195 -2.7352973867546915 -1.5299152116866499 -1.5059843334594722 -1.5058062677967896 -0.86723201922426940 -0.80842230867961429 -0.80820429961752538 -0.73022560553562188 -0.66527340866133355 -0.64268825717442268 -0.62241008764953065 -0.60459974160002983 -0.34276253746398988 -2.7352973867557360 -1.5058062678007285 -0.80842230868303000 -0.66527340866279960 -0.64268825717157974 -0.63183151870654430 -0.62241008765024075 -0.34276253744869006 -2.7479084908838409 -1.5298187435959938 -0.82897421620368883 -0.66811733865563294 -0.66747450901028116 -0.62530576185260334 -0.60116007654394621 -0.48038579544815152 -0.66811733865652012 -0.62530576185565867 -0.48038579544205018 8.1765777474610973E-002 0.11033610008352379 0.13331838232284865 0.15253190709034178 0.27131745888571956 0.34715985034211577 0.37369058133453931 0.48038548447583501 0.53380734844034217 0.54035400098288944 0.67382627352776592 0.69471265863393550 0.73529171966926632 0.83729725810876965 0.86109426796934618 0.92525739245476346 0.94057489889801948 0.98738377747563111 1.0128500203096773 1.0639912140478698 1.2168433881674674 1.2629903953493127 1.3243596469107248 1.3310907187032592 1.4040984998077850 1.4848755389728430 1.5791890575385907 1.5868814722332796 1.7198387362288130 1.7559317930411862 1.8388191670888667 1.9262102330339128 2.1127961446765022 2.1472831467599343 2.1693226101333476 2.4748143538169041 2.5078137117628012 2.8887817059795728 2.9214681547774597 2.9390938010061816 2.9555047809026957 3.0715841895667375 3.4695229453151977 3.5677319019823281 3.5737233917218179 3.8368973785588611 3.8685793166991655 3.9922316543314733 4.2012437807025007 4.5189138100550306 0.11033610008799583 0.13331838232302534 0.13753206673463136 0.15253190709762357 0.37369058137119399 0.54035400100963482 0.67382627358162350 0.73529171966972795 0.77064754981430394 0.86109426798663491 0.92525739248424554 1.0128500203156465 1.2168433881765668 1.2629903953533668 1.2879356612051036 1.3243596469119050 1.4040984998129071 1.4458457676444811 1.4848755389754322 1.5868814724488844 1.7198387363064751 1.8388191671137983 2.1472831467574198 2.5078137118341663 2.9214681547774659 2.9390938010030840 3.0715841895677123 3.2290172503271934 3.4695229453181087 3.5677319019851748 3.8685793166976032 3.9563664070630891 4.2012437807040932 9.1846074269997899E-002 0.10446203159214328 0.14804282856521953 0.21210898776264361 0.43387442956454270 0.47554436457629168 0.65137975689780059 0.70020096261960607 0.77712181229973676 0.87120707263287211 0.89981165891680648 1.0155453949693742 1.2270342416454207 1.2452842536713791 1.2506692354151812 1.3465038149450563 1.3873488101949030 1.4484920861641666 1.5012821545423205 1.6099119753386684 1.7012078077854111 1.8177921604986258 2.1300868260916070 2.2974783896234143 2.8389638615085064 2.9194271734260608 2.9404074764438253 3.2972668241266305 3.4858219006882845 3.4897557888964856 3.7788252149470272 3.8426877345606596 4.4667693761731302 9.1846074270295036E-002 0.21210898776013784 0.43387442956431421 0.70020096261689002 0.87120707263373476 1.2270342416446696 1.2506692354139137 1.3154389403774083 1.3465038149447783 1.3873488101955092 1.5012821545436155 1.7012078077838304 2.2974783896249384 2.9194271734257713 2.9350888336491998 2.9404074764472887 3.2972668241252951 3.4897557888967881 3.7788252149464614 + @CHECKOUT-I, Total execution time (CPU/WALL): 73.50/ 10.13 seconds. +--executable xvtran finished with status 0 in 10.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + Processing integrals for CCSD calculation. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614115 + PPPH 10317310 + PPHH 2511994 + PHPH 1308852 + PHHH 637913 + HHHH 41136 + + TOTAL 25431320 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1833.657907438649 a.u. + E2(AA) = -0.380956621200 a.u. + E2(AB) = -1.651364215255 a.u. + E2(TOT) = -2.413277457655 a.u. + Total MP2 energy = -1836.071184896304 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 22 22 87 87]-0.07688 [ 14 14 37 37]-0.07688 [ 33 33 150 150]-0.07128 +[ 30 30 117 117]-0.07128 [ 33 30 150 117]-0.06121 [ 30 33 117 150]-0.06121 +[ 30 22 117 87]-0.06000 [ 22 30 87 117]-0.06000 [ 33 14 150 37]-0.06000 +[ 14 33 37 150]-0.06000 [ 33 22 150 87]-0.05549 [ 22 33 87 150]-0.05549 +[ 30 14 117 37]-0.05549 [ 14 30 37 117]-0.05549 [ 22 14 87 37]-0.05387 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5019899 symmetry allowed elements): 0.7762165740. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.82/ 2.43 seconds. +--executable xintprc finished with status 0 in 2.49 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD energy will be calculated. + The total correlation energy is -2.413277457655 a.u. + The total correlation energy is -1.854715928193 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.15147000E+00. + Largest element of DIIS residual : -0.15147000E+00. + The total correlation energy is -2.388533780448 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17884184E+00. + Largest element of DIIS residual : -0.44959276E-01. + The total correlation energy is -2.141148894038 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.64280455E-01. + Largest element of DIIS residual : -0.21648429E-01. + The total correlation energy is -2.144072220514 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18189996E-01. + Largest element of DIIS residual : -0.11268726E-01. + The total correlation energy is -2.175500541350 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.56845337E-02. + Largest element of DIIS residual : -0.55666355E-02. + The total correlation energy is -2.177807385363 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47986892E-02. + Largest element of DIIS residual : -0.32963268E-02. + The total correlation energy is -2.176342437853 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18662413E-02. + Largest element of DIIS residual : -0.11242739E-02. + The total correlation energy is -2.177637763103 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.83088865E-03. + Largest element of DIIS residual : -0.73578565E-03. + The total correlation energy is -2.177567579586 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.28205949E-03. + Largest element of DIIS residual : 0.18518432E-03. + The total correlation energy is -2.177396697050 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.26210562E-03. + Largest element of DIIS residual : -0.81410865E-04. + The total correlation energy is -2.177443889287 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.99737618E-04. + Largest element of DIIS residual : 0.62141419E-04. + The total correlation energy is -2.177448342596 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.36513018E-04. + Largest element of DIIS residual : 0.29902789E-04. + The total correlation energy is -2.177429431588 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27774288E-04. + Largest element of DIIS residual : 0.16154309E-04. + The total correlation energy is -2.177450066506 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.21084072E-04. + Largest element of DIIS residual : 0.83570145E-05. + The total correlation energy is -2.177448808491 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.62768973E-05. + Largest element of DIIS residual : 0.64995101E-05. + The total correlation energy is -2.177444546088 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.47167002E-05. + Largest element of DIIS residual : 0.39573782E-05. + The total correlation energy is -2.177447442966 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.32656339E-05. + Largest element of DIIS residual : 0.15669159E-05. + The total correlation energy is -2.177446101012 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.14116926E-05. + Largest element of DIIS residual : 0.11456580E-05. + The total correlation energy is -2.177445610511 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.88365619E-06. + Largest element of DIIS residual : -0.61777668E-06. + The total correlation energy is -2.177445969600 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11782965E-05. + Largest element of DIIS residual : 0.29535570E-06. + The total correlation energy is -2.177445410086 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.38651618E-06. + Largest element of DIIS residual : 0.12737595E-06. + The total correlation energy is -2.177445085896 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.12862740E-06. + Largest element of DIIS residual : -0.70510668E-07. + The total correlation energy is -2.177445246713 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.10863664E-06. + Largest element of DIIS residual : 0.27148325E-07. + The total correlation energy is -2.177445165784 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.47058244E-07. + Largest element of DIIS residual : -0.21519031E-07. + The total correlation energy is -2.177445158657 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.16916463E-07. + Largest element of DIIS residual : 0.92223065E-08. + The total correlation energy is -2.177445170892 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.13882475E-07. + Largest element of DIIS residual : 0.59169585E-08. + The total correlation energy is -2.177445163896 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.76083528E-08. + Largest element of DIIS residual : 0.12291223E-08. + Amplitude equations converged in 27iterations. + The total correlation energy is -2.177445169566 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 30 117 ]-0.14082 [ 33 150 ]-0.14082 [ 13 38 ]-0.13014 +[ 13 39 ] 0.07744 [ 26 117 ]-0.07216 [ 31 150 ]-0.07216 +[ 20 86 ] 0.05168 [ 13 42 ] 0.04861 [ 11 37 ]-0.03877 +[ 19 87 ]-0.03877 [ 10 36 ]-0.03788 [ 18 85 ]-0.03788 +[ 32 151 ] 0.03719 [ 28 120 ] 0.03719 [ 27 119 ]-0.03181 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1285 symmetry allowed elements): 0.3256359812. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 33 33 150 150]-0.05942 [ 30 30 117 117]-0.05942 [ 22 22 87 87]-0.05204 +[ 14 14 37 37]-0.05204 [ 33 30 150 117]-0.04076 [ 30 33 117 150]-0.04076 +[ 30 13 117 38] 0.03806 [ 13 30 38 117] 0.03806 [ 33 13 150 38] 0.03806 +[ 13 33 38 150] 0.03806 [ 30 22 117 87]-0.03441 [ 22 30 87 117]-0.03441 +[ 33 14 150 37]-0.03441 [ 14 33 37 150]-0.03441 [ 14 14 37 35]-0.03116 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5019899 symmetry allowed elements): 0.7435465998. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.413277457655 -1836.071184896304 DIIS + 1 -1.854715928193 -1835.512623366842 DIIS + 2 -2.388533780448 -1836.046441219097 DIIS + 3 -2.141148894038 -1835.799056332687 DIIS + 4 -2.144072220514 -1835.801979659163 DIIS + 5 -2.175500541350 -1835.833407979998 DIIS + 6 -2.177807385363 -1835.835714824012 DIIS + 7 -2.176342437853 -1835.834249876502 DIIS + 8 -2.177637763103 -1835.835545201752 DIIS + 9 -2.177567579586 -1835.835475018234 DIIS + 10 -2.177396697050 -1835.835304135699 DIIS + 11 -2.177443889287 -1835.835351327936 DIIS + 12 -2.177448342596 -1835.835355781245 DIIS + 13 -2.177429431588 -1835.835336870236 DIIS + 14 -2.177450066506 -1835.835357505155 DIIS + 15 -2.177448808491 -1835.835356247139 DIIS + 16 -2.177444546088 -1835.835351984737 DIIS + 17 -2.177447442966 -1835.835354881615 DIIS + 18 -2.177446101012 -1835.835353539661 DIIS + 19 -2.177445610511 -1835.835353049160 DIIS + 20 -2.177445969600 -1835.835353408248 DIIS + 21 -2.177445410086 -1835.835352848734 DIIS + 22 -2.177445085896 -1835.835352524544 DIIS + 23 -2.177445246713 -1835.835352685362 DIIS + 24 -2.177445165784 -1835.835352604432 DIIS + 25 -2.177445158657 -1835.835352597306 DIIS + 26 -2.177445170892 -1835.835352609541 DIIS + 27 -2.177445169566 -1835.835352608215 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -1833.65790743864864 a.u. + The correlation energy is -2.17744516956616 a.u. + The total energy is -1835.83535260821486 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 2442.62/ 98.53 seconds. +--executable xvcc finished with status 0 in 98.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + Hbar is calculated for a CCSD wave function. + Calculation of Hbar completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 302.28/ 10.81 seconds. +--executable xlambda finished with status 0 in 10.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvee + @GETMEM-I, Allocated 30517 MB of main memory. + cc2 and ccprog F 0 + EOMEE-CCSD excitation energies will be evaluated. + @SETMET-I, VDINT property integrals are used. + @SETMET-I, A total of 8 target states will be studied. + Summary of active alpha molecular orbitals: +------------------------------------------------------------------------------ +Orbital Sym Eigenvalue + SCF + # position +------------------------------------------------------------------------------ + 1 16 1 -4.2091 0.000 0.000 0.000 0.000 0.000 0.000 + 2 19 1 -2.7353 0.000 0.000 0.000 0.000 0.000 0.000 + 3 20 1 -1.5299 0.000 0.000 0.000 0.000 0.000 0.000 + 4 22 1 -1.5060 0.000 0.000 0.000 0.000 0.000 0.000 + 5 24 1 -1.5058 0.000 0.000 0.000 0.000 0.000 0.000 + 6 25 1 -0.8672 0.000 0.000 0.000 0.000 0.000 0.000 + 7 28 1 -0.8084 0.000 0.000 0.000 0.000 0.000 0.000 + 8 29 1 -0.8082 0.000 0.000 0.000 0.000 0.000 0.000 + 9 30 1 -0.7302 0.000 0.000 0.000 0.000 0.000 0.000 + 10 35 1 -0.6653 0.000 0.000 0.000 0.000 0.000 0.000 + 11 36 1 -0.6427 0.000 0.000 0.000 0.000 0.000 0.000 + 12 42 1 -0.6224 0.000 0.000 0.000 0.000 0.000 0.000 + 13 43 1 -0.6046 0.000 0.000 0.000 0.000 0.000 0.000 + 14 47 1 -0.3428 0.000 0.000 0.000 0.000 0.000 0.000 + 15 18 2 -2.7353 0.000 0.000 0.000 0.000 0.000 0.000 + 16 23 2 -1.5058 0.000 0.000 0.000 0.000 0.000 0.000 + 17 27 2 -0.8084 0.000 0.000 0.000 0.000 0.000 0.000 + 18 34 2 -0.6653 0.000 0.000 0.000 0.000 0.000 0.000 + 19 37 2 -0.6427 0.000 0.000 0.000 0.000 0.000 0.000 + 20 38 2 -0.6318 0.000 0.000 0.000 0.000 0.000 0.000 + 21 41 2 -0.6224 0.000 0.000 0.000 0.000 0.000 0.000 + 22 48 2 -0.3428 0.000 0.000 0.000 0.000 0.000 0.000 + 23 17 3 -2.7479 0.000 0.000 0.000 0.000 0.000 0.000 + 24 21 3 -1.5298 0.000 0.000 0.000 0.000 0.000 0.000 + 25 26 3 -0.8290 0.000 0.000 0.000 0.000 0.000 0.000 + 26 32 3 -0.6681 0.000 0.000 0.000 0.000 0.000 0.000 + 27 33 3 -0.6675 0.000 0.000 0.000 0.000 0.000 0.000 + 28 40 3 -0.6253 0.000 0.000 0.000 0.000 0.000 0.000 + 29 44 3 -0.6012 0.000 0.000 0.000 0.000 0.000 0.000 + 30 45 3 -0.4804 0.000 0.000 0.000 0.000 0.000 0.000 + 31 31 4 -0.6681 0.000 0.000 0.000 0.000 0.000 0.000 + 32 39 4 -0.6253 0.000 0.000 0.000 0.000 0.000 0.000 + 33 46 4 -0.4804 0.000 0.000 0.000 0.000 0.000 0.000 + 34 49 1 0.0818 0.000 0.000 0.000 0.000 0.000 0.000 + 35 53 1 0.1103 0.000 0.000 0.000 0.000 0.000 0.000 + 36 55 1 0.1333 0.000 0.000 0.000 0.000 0.000 0.000 + 37 59 1 0.1525 0.000 0.000 0.000 0.000 0.000 0.000 + 38 63 1 0.2713 0.000 0.000 0.000 0.000 0.000 0.000 + 39 64 1 0.3472 0.000 0.000 0.000 0.000 0.000 0.000 + 40 65 1 0.3737 0.000 0.000 0.000 0.000 0.000 0.000 + 41 70 1 0.4804 0.000 0.000 0.000 0.000 0.000 0.000 + 42 71 1 0.5338 0.000 0.000 0.000 0.000 0.000 0.000 + 43 72 1 0.5404 0.000 0.000 0.000 0.000 0.000 0.000 + 44 75 1 0.6738 0.000 0.000 0.000 0.000 0.000 0.000 + 45 77 1 0.6947 0.000 0.000 0.000 0.000 0.000 0.000 + 46 80 1 0.7353 0.000 0.000 0.000 0.000 0.000 0.000 + 47 84 1 0.8373 0.000 0.000 0.000 0.000 0.000 0.000 + 48 85 1 0.8611 0.000 0.000 0.000 0.000 0.000 0.000 + 49 90 1 0.9253 0.000 0.000 0.000 0.000 0.000 0.000 + 50 92 1 0.9406 0.000 0.000 0.000 0.000 0.000 0.000 + 51 93 1 0.9874 0.000 0.000 0.000 0.000 0.000 0.000 + 52 94 1 1.0129 0.000 0.000 0.000 0.000 0.000 0.000 + 53 97 1 1.0640 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0.000 0.000 + 164 153 4 2.9351 0.000 0.000 0.000 0.000 0.000 0.000 + 165 157 4 2.9404 0.000 0.000 0.000 0.000 0.000 0.000 + 166 162 4 3.2973 0.000 0.000 0.000 0.000 0.000 0.000 + 167 168 4 3.4898 0.000 0.000 0.000 0.000 0.000 0.000 + 168 172 4 3.7788 0.000 0.000 0.000 0.000 0.000 0.000 +------------------------------------------------------------------------------ + @DRVTDA-I, Roots obtained by Davidson method. + calling tda davidson 11 1 + after tda davidson 11 11 8 8 + kroot is 8 +__________________________________________________________________________ + Tamm-Dancoff (CIS) Excitation Energies and Transition Moments + + Excitation Transition Dipole Oscillator + Root Symmetry Energy x y z Strength +__________________________________________________________________________ + 1 1 0.13853 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.138526328001 a.u. 3.7695 eV + Total TDA electronic energy: -1833.519381110648 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 63 0 -0.4410538323 AA + 47 0 59 0 -0.4332998318 AA + 48 0 60 0 0.4332996906 AA + 47 0 53 0 -0.3506275844 AA + 48 0 54 0 0.3506274720 AA + 47 0 64 0 0.2108390374 AA + 47 0 55 0 0.1446290754 AA + 48 0 56 0 -0.1446290494 AA + 47 0 71 0 0.1015783514 AA + 45 0 50 0 -0.0988598060 AA + 46 0 51 0 0.0988596801 AA + 36 0 63 0 -0.0655579372 AA + 47 0 72 0 0.0652038639 AA + 48 0 73 0 -0.0652038412 AA + 47 0 70 0 -0.0608530881 AA +-------------------------------------------------------------------------------- + 2 1 0.14677 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.146765447851 a.u. 3.9937 eV + Total TDA electronic energy: -1833.511141990798 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 63 0 -0.7113093666 AA + 47 0 64 0 0.3372524215 AA + 47 0 59 0 0.2847529528 AA + 48 0 60 0 -0.2847529028 AA + 47 0 53 0 0.2161597562 AA + 48 0 54 0 -0.2161596873 AA + 47 0 71 0 0.1610151998 AA + 36 0 63 0 -0.1099964013 AA + 47 0 70 0 -0.1050501560 AA + 42 0 63 0 -0.0998936469 AA + 47 0 92 0 -0.0718189772 AA + 48 0 56 0 0.0636497204 AA + 47 0 55 0 -0.0636487839 AA + 45 0 50 0 -0.0632371050 AA + 46 0 51 0 0.0632363817 AA +-------------------------------------------------------------------------------- + 3 1 0.20392 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.203919948367 a.u. 5.5489 eV + Total TDA electronic energy: -1833.453987490281 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 46 0 51 0 -0.4479093413 AA + 45 0 50 0 -0.4479073607 AA + 47 0 59 0 0.4317355121 AA + 48 0 60 0 0.4317343164 AA + 48 0 54 0 0.3010552116 AA + 47 0 53 0 0.3010539828 AA + 48 0 56 0 -0.0686144212 AA + 47 0 55 0 -0.0686140645 AA + 31 0 51 0 -0.0561314488 AA + 32 0 50 0 -0.0561312569 AA + 44 0 58 0 -0.0495249383 AA + 38 0 57 0 0.0406670289 AA + 44 0 52 0 0.0384920367 AA + 46 0 100 0 -0.0356260370 AA + 45 0 101 0 -0.0356259318 AA +-------------------------------------------------------------------------------- + 4 1 0.24466 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.244662218297 a.u. 6.6576 eV + Total TDA electronic energy: -1833.413245220352 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 55 0 0.5114840811 AA + 48 0 56 0 -0.5114804761 AA + 46 0 51 0 0.3525304771 AA + 45 0 50 0 -0.3525303485 AA + 48 0 60 0 -0.2552784052 AA + 47 0 59 0 0.2552778675 AA + 47 0 63 0 0.1103636381 AA + 48 0 54 0 0.1066975408 AA + 47 0 53 0 -0.1066962210 AA + 47 0 49 0 0.1016450826 AA + 48 0 57 0 -0.0991857498 AA + 46 0 61 0 0.0604512847 AA + 45 0 62 0 -0.0604509373 AA + 39 0 51 0 0.0567943136 AA + 40 0 50 0 -0.0567933537 AA +-------------------------------------------------------------------------------- + 5 1 0.25051 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.250510637499 a.u. 6.8167 eV + Total TDA electronic energy: -1833.407396801150 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 48 0 57 0 -0.6664800485 AA + 47 0 49 0 -0.4617537231 AA + 45 0 50 0 -0.3114515421 AA + 46 0 51 0 0.3114495230 AA + 47 0 55 0 -0.1508650940 AA + 48 0 56 0 0.1508568255 AA + 47 0 53 0 0.1260753259 AA + 48 0 54 0 -0.1260708669 AA + 47 0 59 0 -0.1051703040 AA + 48 0 60 0 0.1051688619 AA + 45 0 58 0 0.0873711344 AA + 45 0 52 0 -0.0724371085 AA + 44 0 50 0 0.0634789853 AA + 47 0 70 0 0.0508738838 AA + 38 0 60 0 -0.0410163389 AA +-------------------------------------------------------------------------------- + 6 1 0.26574 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.265739511140 a.u. 7.2311 eV + Total TDA electronic energy: -1833.392167927509 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 48 0 57 0 -0.6115115017 AA + 45 0 50 0 0.4681939952 AA + 46 0 51 0 -0.4681929491 AA + 47 0 55 0 0.2316092894 AA + 48 0 56 0 -0.2316088646 AA + 48 0 60 0 -0.0986297835 AA + 47 0 59 0 0.0986285928 AA + 47 0 53 0 -0.0753274403 AA + 48 0 54 0 0.0753267179 AA + 47 0 63 0 -0.0727581138 AA + 43 0 55 0 0.0495304930 AA + 40 0 50 0 0.0482131779 AA + 39 0 51 0 -0.0482130099 AA + 45 0 58 0 0.0434391357 AA + 31 0 51 0 -0.0426632125 AA +-------------------------------------------------------------------------------- + 7 1 0.30476 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.304756566122 a.u. 8.2928 eV + Total TDA electronic energy: -1833.353150872526 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 48 0 54 0 -0.5465643352 AA + 47 0 53 0 -0.5465197744 AA + 48 0 60 0 0.3350822595 AA + 47 0 59 0 0.3350557220 AA + 48 0 56 0 -0.2877755602 AA + 47 0 55 0 -0.2877507282 AA + 47 0 65 0 -0.0349234108 AA + 48 0 66 0 -0.0349201636 AA + 43 0 49 0 0.0336571963 AA + 48 0 73 0 0.0293213235 AA + 47 0 72 0 0.0293157745 AA + 48 0 76 0 -0.0292961299 AA + 47 0 75 0 -0.0292918013 AA + 38 0 57 0 0.0209641888 AA + 25 0 49 0 0.0190178230 AA +-------------------------------------------------------------------------------- + 8 1 0.36247 0.0000 0.0000 0.0000 .00000000D+00 +__________________________________________________________________________ + +__________________________________________________________________________ + TDA excitation ergy: 0.362469150009 a.u. 9.8633 eV + Total TDA electronic energy: -1833.295438288639 a.u. + + Dominant contributions: + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 45 0 58 0 0.6142147705 AA + 45 0 52 0 -0.5218949472 AA + 37 0 57 0 0.1826758453 AA + 44 0 62 0 -0.1686768349 AA + 38 0 60 0 -0.1608408068 AA + 41 0 57 0 -0.1472358822 AA + 40 0 58 0 -0.1461715242 AA + 48 0 57 0 0.1391250514 AA + 33 0 50 0 -0.1369066806 AA + 37 0 60 0 -0.1321433375 AA + 36 0 59 0 0.1321388102 AA + 43 0 55 0 -0.1159441894 AA + 40 0 50 0 0.1139389344 AA + 39 0 51 0 -0.1139320793 AA + 44 0 50 0 0.1030018097 AA +-------------------------------------------------------------------------------- +__________________________________________________________________________ + @DOEOMEE-I, Excitation energies computed by the EOMEE-CCSD/CCSD-LR method. + @DOEOMEE-I, right-hand eigenvectors will be computed. + Beginning symmetry block 1. 8 roots requested. + @DOEOMEE-I, Matrix dimension for diagonalization: 5021184 + Creating initial guess for root +________________________________________________________________________ + Subspace Eigenvalue + Iteration Dimension (a.u.) (eV) Overlap Residual +________________________________________________________________________ + @NEWGES-I, Using TDA initial guess. + 1 1 0.3486827025D+00 0.9488138704D+01 0.0000000000D+00 0.4854559534D+00 + 2 2 0.2014663860D+00 0.5482179072D+01 0.9449185261D+00 0.2203669165D+00 + 3 3 0.1773279107D+00 0.4825337766D+01 0.9918240147D+00 0.1111639593D+00 + 4 4 0.1733411841D+00 0.4716853420D+01 0.9943809884D+00 0.7568612375D-01 + 5 5 0.1668415762D+00 0.4539990097D+01 0.9865664801D+00 0.5333366340D-01 + 6 6 0.1619499727D+00 0.4406882798D+01 0.9850450222D+00 0.5306189037D-01 + 7 7 0.1596771630D+00 0.4345036503D+01 0.9915863677D+00 0.3781628872D-01 + 8 8 0.1575623045D+00 0.4287488277D+01 0.9954635273D+00 0.3301549131D-01 + 9 9 0.1569473069D+00 0.4270753341D+01 0.9981606160D+00 0.2063029773D-01 + 10 10 0.1566850015D+00 0.4263615648D+01 0.9987781583D+00 0.2226101461D-01 + 11 11 0.1561757649D+00 0.4249758615D+01 0.9994259460D+00 0.1826576980D-01 + 12 12 0.1559459116D+00 0.4243503991D+01 0.9995704443D+00 0.1425023559D-01 + 13 13 0.1558869036D+00 0.4241898300D+01 0.9993765605D+00 0.1113135919D-01 + 14 14 0.1556669869D+00 0.4235914064D+01 0.9995655155D+00 0.7359929919D-02 + 15 15 0.1555852800D+00 0.4233690705D+01 0.9997715549D+00 0.5521009834D-02 + L-O-C-K-I-N-G O-N R-O-O-T + 16 16 0.1555824572D+00 0.4233613893D+01 0.9999509713D+00 0.3445523574D-02 + 17 17 0.1555535271D+00 0.4232826664D+01 0.9999834715D+00 0.2586789290D-02 + 18 18 0.1555607432D+00 0.4233023025D+01 0.9999887699D+00 0.1656323040D-02 + 19 19 0.1555496190D+00 0.4232720319D+01 0.9999904702D+00 0.1242912321D-02 + 20 20 0.1555528939D+00 0.4232809436D+01 0.9999980202D+00 0.7764106094D-03 + 21 21 0.1555553851D+00 0.4232877223D+01 0.9999984454D+00 0.4937809153D-03 + 22 22 0.1555538101D+00 0.4232834365D+01 0.9999998330D+00 0.2949629858D-03 + 23 23 0.1555557926D+00 0.4232888313D+01 0.9999998978D+00 0.1480198726D-03 + 24 24 0.1555556376D+00 0.4232884095D+01 0.9999999517D+00 0.1422879555D-03 + 25 25 0.1555552997D+00 0.4232874900D+01 0.9999999683D+00 0.7544498650D-04 + 26 26 0.1555556306D+00 0.4232883903D+01 0.9999999784D+00 0.6772603911D-04 + 27 27 0.1555555325D+00 0.4232881235D+01 0.9999999900D+00 0.4498808607D-04 + 28 28 0.1555559086D+00 0.4232891470D+01 0.9999999917D+00 0.3681059437D-04 + 29 29 0.1555555195D+00 0.4232880880D+01 0.9999999969D+00 0.2464981210D-04 + 30 30 0.1555555414D+00 0.4232881478D+01 0.9999999992D+00 0.1143131516D-04 + 31 31 0.1555556095D+00 0.4232883330D+01 0.9999999998D+00 0.6260339284D-05 + Converged eigenvalue: 0.15555560948511579 a.u. + Total EOMEE-CCSD electronic energy -1835.679796998729671 a.u. + Converged eigenvector + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 63 0 0.5688938347 AA + 47 0 64 0 -0.2625506842 AA + 47 0 71 0 -0.1204811805 AA + 46 0 51 0 -0.1128005457 AA + 45 0 50 0 0.1128005424 AA + 47 0 49 0 -0.0829297307 AA + 47 0 70 0 0.0797986926 AA + 48 0 57 0 0.0670250276 AA + 47 0 92 0 0.0534225651 AA + 47 0 55 0 -0.0428181543 AA + 48 0 56 0 0.0428181067 AA + 47 0 53 0 0.0407518420 AA + 48 0 54 0 -0.0407516705 AA + 47 0 97 0 -0.0381121433 AA + 47 0 141 0 -0.0356360637 AA +-------------------------------------------------------------------------------- + Converged eigenvector, normalized to one + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 63 0 0.5688938347 AA + 47 0 64 0 -0.2625506842 AA + 47 0 71 0 -0.1204811805 AA + 46 0 51 0 -0.1128005457 AA + 45 0 50 0 0.1128005424 AA + 47 0 49 0 -0.0829297307 AA + 47 0 70 0 0.0797986926 AA + 48 0 57 0 0.0670250276 AA + 47 0 92 0 0.0534225651 AA + 47 0 55 0 -0.0428181543 AA + 48 0 56 0 0.0428181067 AA + 47 0 53 0 0.0407518420 AA + 48 0 54 0 -0.0407516705 AA + 47 0 97 0 -0.0381121433 AA + 47 0 141 0 -0.0356360637 AA +-------------------------------------------------------------------------------- + + Eigenvector is saved on CCRE_1_1 + + Adding new vector to expansion space. + Guess for next eigenvalue 0.14676544785079773 + 32 32 0.1826746242D+00 0.4970829237D+01 0.3095741329D+00 0.1467518850D-01 + 33 33 0.1824655989D+00 0.4965141369D+01 0.9999369832D+00 0.5652460813D-02 + 34 34 0.1823139339D+00 0.4961014355D+01 0.9999796319D+00 0.2787587767D-02 + 35 35 0.1823405730D+00 0.4961739241D+01 0.9999943451D+00 0.1451321262D-02 + L-O-C-K-I-N-G O-N R-O-O-T + 36 36 0.1823463667D+00 0.4961896896D+01 0.9999991704D+00 0.7997358680D-03 + 37 37 0.1823430837D+00 0.4961807560D+01 0.9999994545D+00 0.4539400966D-03 + 38 38 0.1823451267D+00 0.4961863155D+01 0.9999996623D+00 0.3419115333D-03 + 39 39 0.1823458563D+00 0.4961883008D+01 0.9999996631D+00 0.2070205449D-03 + 40 40 0.1823438361D+00 0.4961828036D+01 0.9999998516D+00 0.1646618995D-03 + 41 13 0.1823446474D+00 0.4961850112D+01 0.9999999578D+00 0.1745195327D-03 + 42 14 0.1823444850D+00 0.4961845692D+01 0.9999999423D+00 0.1074694101D-03 + 43 15 0.1823440797D+00 0.4961834662D+01 0.9999998614D+00 0.1075797093D-03 + 44 16 0.1823432112D+00 0.4961811031D+01 0.9999999858D+00 0.5341725640D-04 + 45 17 0.1823437349D+00 0.4961825281D+01 0.9999999796D+00 0.4786027384D-04 + 46 18 0.1823435224D+00 0.4961819498D+01 0.9999999959D+00 0.3054418902D-04 + 47 19 0.1823437616D+00 0.4961826007D+01 0.9999999994D+00 0.2531314465D-04 + 48 20 0.1823438766D+00 0.4961829137D+01 0.9999999995D+00 0.1690757589D-04 + 49 21 0.1823436413D+00 0.4961822735D+01 0.9999999995D+00 0.9207999627D-05 + Converged eigenvalue: 0.18234364133852204 a.u. + Total EOMEE-CCSD electronic energy -1835.653008966876314 a.u. + Converged eigenvector + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 55 0 0.3628427408 AA + 48 0 56 0 -0.3628390038 AA + 47 0 53 0 -0.2554913321 AA + 48 0 54 0 0.2554892438 AA + 48 0 57 0 0.1034252377 AA + 48 0 60 0 0.0991502439 AA + 47 0 59 0 -0.0991487727 AA + 47 0 63 0 0.0952229405 AA + 46 0 51 0 0.0630337409 AA + 45 0 50 0 -0.0630328080 AA + 47 0 64 0 -0.0442280351 AA + 45 0 58 0 0.0284079433 AA + 45 47 50 55 0.0251735479 ABAB + 47 45 55 50 0.0251735479 ABAB + 46 48 51 56 -0.0249174434 ABAB +-------------------------------------------------------------------------------- + Converged eigenvector, normalized to one + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 55 0 0.3628427408 AA + 48 0 56 0 -0.3628390038 AA + 47 0 53 0 -0.2554913321 AA + 48 0 54 0 0.2554892438 AA + 48 0 57 0 0.1034252377 AA + 48 0 60 0 0.0991502439 AA + 47 0 59 0 -0.0991487727 AA + 47 0 63 0 0.0952229405 AA + 46 0 51 0 0.0630337409 AA + 45 0 50 0 -0.0630328080 AA + 47 0 64 0 -0.0442280351 AA + 45 0 58 0 0.0284079433 AA + 45 47 50 55 0.0251735479 ABAB + 47 45 55 50 0.0251735479 ABAB + 46 48 51 56 -0.0249174434 ABAB +-------------------------------------------------------------------------------- + + Eigenvector is saved on CCRE_1_2 + + Adding new vector to expansion space. + Guess for next eigenvalue 0.20391994836731506 + 50 22 0.2024395231D+00 0.5508659478D+01 0.2145476332D-02 0.2994560978D-01 + 51 23 0.2014038787D+00 0.5480478163D+01 0.9995190369D+00 0.1223157426D-01 + 52 24 0.2010781747D+00 0.5471615306D+01 0.9994663798D+00 0.9199828386D-02 + L-O-C-K-I-N-G O-N R-O-O-T + 53 25 0.2010665896D+00 0.5471300058D+01 0.9998141786D+00 0.3974873953D-02 + 54 26 0.2010575647D+00 0.5471054478D+01 0.9999559479D+00 0.2531554783D-02 + 55 27 0.2010451890D+00 0.5470717718D+01 0.9999933613D+00 0.1316244102D-02 + 56 28 0.2010420368D+00 0.5470631944D+01 0.9999948234D+00 0.9436815806D-03 + 57 29 0.2010372941D+00 0.5470502888D+01 0.9999986568D+00 0.5892182909D-03 + The phase angle is: 0.68090591425646840 + Cr.Cr. 0.75922394389699732 + Ci.Ci. 0.24077605610300301 + 58 30 0.2010392964D+00 0.5470557373D+01 0.9999990710D+00 0.4767371812D-03 + 59 31 0.2010379392D+00 0.5470520441D+01 0.9999981277D+00 0.4017731577D-03 + 60 32 0.2010355859D+00 0.5470456404D+01 0.9999991221D+00 0.3524589489D-03 + 61 33 0.2010425035D+00 0.5470644641D+01 0.9999969784D+00 0.3506528834D-03 + 62 34 0.2010371697D+00 0.5470499504D+01 0.9999996451D+00 0.1823533189D-03 + 63 35 0.2010397267D+00 0.5470569081D+01 0.9999995931D+00 0.1223995452D-03 + 64 36 0.2010400974D+00 0.5470579169D+01 0.9999999607D+00 0.7712763513D-04 + 65 37 0.2010388847D+00 0.5470546170D+01 0.9999999731D+00 0.4530925163D-04 + 66 38 0.2010398659D+00 0.5470572871D+01 0.9999999918D+00 0.3474812215D-04 + 67 39 0.2010392380D+00 0.5470555783D+01 0.9999999987D+00 0.1649794749D-04 + 68 40 0.2010395253D+00 0.5470563602D+01 0.9999999995D+00 0.8764035520D-05 + Converged eigenvalue: 0.20103952532249436 a.u. + Total EOMEE-CCSD electronic energy -1835.634313082892277 a.u. + Converged eigenvector + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 48 0 57 0 -0.5427555911 AA + 47 0 49 0 -0.2404610108 AA + 45 0 58 0 0.1666431116 AA + 45 0 52 0 -0.1336515144 AA + 47 0 59 0 -0.0902307449 AA + 48 0 60 0 0.0898161789 AA + 45 0 50 0 -0.0772944269 AA + 46 0 51 0 0.0771670286 AA + 48 48 60 57 -0.0617422535 ABAB + 48 48 57 60 -0.0617422535 ABAB + 47 0 63 0 0.0596668986 AA + 48 48 60 60 0.0467810916 ABAB + 46 0 61 0 -0.0410664199 AA + 45 0 62 0 0.0409447450 AA + 48 47 57 59 -0.0374885539 ABAB +-------------------------------------------------------------------------------- + Converged eigenvector, normalized to one + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 48 0 57 0 -0.5427555911 AA + 47 0 49 0 -0.2404610108 AA + 45 0 58 0 0.1666431116 AA + 45 0 52 0 -0.1336515144 AA + 47 0 59 0 -0.0902307449 AA + 48 0 60 0 0.0898161789 AA + 45 0 50 0 -0.0772944269 AA + 46 0 51 0 0.0771670286 AA + 48 48 60 57 -0.0617422535 ABAB + 48 48 57 60 -0.0617422535 ABAB + 47 0 63 0 0.0596668986 AA + 48 48 60 60 0.0467810916 ABAB + 46 0 61 0 -0.0410664199 AA + 45 0 62 0 0.0409447450 AA + 48 47 57 59 -0.0374885539 ABAB +-------------------------------------------------------------------------------- + + Eigenvector is saved on CCRE_1_3 + + Adding new vector to expansion space. + Guess for next eigenvalue 0.24466221829708773 + 69 13 0.2089894240D+00 0.5686891343D+01 0.2318786358D+00 0.1903993705D-01 + 70 14 0.2084059582D+00 0.5671014432D+01 0.9908347126D+00 0.1260946938D-01 + 71 15 0.2083103532D+00 0.5668412888D+01 0.9984949060D+00 0.8449771621D-02 + 72 16 0.2082859035D+00 0.5667747577D+01 0.9999009756D+00 0.6682226019D-02 + 73 17 0.2082571074D+00 0.5666963996D+01 0.9999240440D+00 0.3632101296D-02 + L-O-C-K-I-N-G O-N R-O-O-T + 74 18 0.2082731730D+00 0.5667401163D+01 0.9999417778D+00 0.1979159222D-02 + 75 19 0.2082661890D+00 0.5667211118D+01 0.9999570235D+00 0.1315572625D-02 + 76 20 0.2082546317D+00 0.5666896628D+01 0.9999778091D+00 0.1141305987D-02 + 77 21 0.2082703738D+00 0.5667324993D+01 0.9999959448D+00 0.1165184931D-02 + 78 22 0.2082590270D+00 0.5667016231D+01 0.9999825804D+00 0.1446180869D-02 + The phase angle is: -0.23456864187689846 + Cr.Cr. 0.60497542607711841 + Ci.Ci. 0.39502457392288148 + 79 23 0.2082472685D+00 0.5666696266D+01 0.9999500425D+00 0.1723802361D-02 + 80 24 0.2082704025D+00 0.5667325773D+01 0.9996933207D+00 0.2505628602D-02 + 81 25 0.2082400171D+00 0.5666498945D+01 0.9999029397D+00 0.1663949171D-02 + 82 26 0.2082458173D+00 0.5666656775D+01 0.9998377755D+00 0.1624140364D-02 + 83 27 0.2082240640D+00 0.5666064839D+01 0.9999502989D+00 0.1558445459D-02 + 84 28 0.2082666974D+00 0.5667224952D+01 0.9998004462D+00 0.2623040764D-02 + 85 29 0.2079752620D+00 0.5659294591D+01 0.9718846615D+00 0.1426848606D-01 + 86 30 0.2082532311D+00 0.5666858516D+01 0.9159270997D+00 0.6651283704D-02 + 87 31 0.2082698063D+00 0.5667309549D+01 0.9953028270D+00 0.1958188786D-02 + 88 32 0.2082463030D+00 0.5666669993D+01 0.9999637084D+00 0.1386308163D-02 + 89 33 0.2082499241D+00 0.5666768528D+01 0.9998939231D+00 0.9761593612D-03 + 90 34 0.2082646091D+00 0.5667168127D+01 0.9999855183D+00 0.5717909220D-03 + 91 35 0.2082493337D+00 0.5666752463D+01 0.9999901525D+00 0.3385123694D-03 + 92 36 0.2082566331D+00 0.5666951090D+01 0.9999985174D+00 0.1632274337D-03 + 93 37 0.2082536475D+00 0.5666869847D+01 0.9999997373D+00 0.7904064763D-04 + 94 38 0.2082542472D+00 0.5666886166D+01 0.9999999595D+00 0.4521573791D-04 + 95 39 0.2082545596D+00 0.5666894666D+01 0.9999999948D+00 0.2925414833D-04 + 96 40 0.2082540189D+00 0.5666879952D+01 0.9999999917D+00 0.2099374541D-04 + 97 13 0.2082544041D+00 0.5666890435D+01 0.9999999966D+00 0.1749039600D-04 + 98 14 0.2082542412D+00 0.5666886001D+01 0.9999999963D+00 0.1604718699D-04 + 99 15 0.2082542012D+00 0.5666884914D+01 0.9999999977D+00 0.1287542721D-04 +100 16 0.2082543663D+00 0.5666889406D+01 0.9999999985D+00 0.8961235037D-05 + Converged eigenvalue: 0.20825436628982028 a.u. + Total EOMEE-CCSD electronic energy -1835.627098241925069 a.u. + Converged eigenvector + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 49 0 -0.5057613453 AA + 48 0 57 0 0.2846304296 AA + 47 0 59 0 -0.2059018779 AA + 48 0 60 0 0.2058931438 AA + 48 0 56 0 0.0942343727 AA + 47 0 55 0 -0.0942250857 AA + 47 0 63 0 -0.0822391364 AA + 47 0 71 0 0.0439001006 AA + 47 47 59 49 -0.0353857539 ABAB + 47 47 49 59 -0.0353857539 ABAB + 48 47 60 49 -0.0340028491 ABAB + 47 48 49 60 -0.0340028491 ABAB + 45 47 50 49 -0.0325186641 ABAB + 47 45 49 50 -0.0325186641 ABAB + 47 47 53 49 -0.0322090756 ABAB +-------------------------------------------------------------------------------- + Converged eigenvector, normalized to one + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 49 0 -0.5057613453 AA + 48 0 57 0 0.2846304296 AA + 47 0 59 0 -0.2059018779 AA + 48 0 60 0 0.2058931438 AA + 48 0 56 0 0.0942343727 AA + 47 0 55 0 -0.0942250857 AA + 47 0 63 0 -0.0822391364 AA + 47 0 71 0 0.0439001006 AA + 47 47 59 49 -0.0353857539 ABAB + 47 47 49 59 -0.0353857539 ABAB + 48 47 60 49 -0.0340028491 ABAB + 47 48 49 60 -0.0340028491 ABAB + 45 47 50 49 -0.0325186641 ABAB + 47 45 49 50 -0.0325186641 ABAB + 47 47 53 49 -0.0322090756 ABAB +-------------------------------------------------------------------------------- + + Eigenvector is saved on CCRE_1_4 + + Adding new vector to expansion space. + Guess for next eigenvalue 0.25051063749862978 +101 17 0.2012872971D+00 0.5477305814D+01 0.8348962204D-02 0.4583772546D-02 +102 18 0.2013433043D+00 0.5478829847D+01 0.9999212783D+00 0.1736430144D-02 + L-O-C-K-I-N-G O-N R-O-O-T +103 19 0.2013348902D+00 0.5478600888D+01 0.9999892599D+00 0.7681710315D-03 +104 20 0.2013534637D+00 0.5479106298D+01 0.9999761151D+00 0.5434443986D-03 +105 21 0.2013368135D+00 0.5478653226D+01 0.9999537381D+00 0.2469116754D-03 +106 22 0.2013464475D+00 0.5478915380D+01 0.9999865246D+00 0.2204860216D-03 +107 23 0.2013423812D+00 0.5478804730D+01 0.9999977587D+00 0.1150930149D-03 +108 24 0.2013423232D+00 0.5478803151D+01 0.9999984214D+00 0.8712057304D-04 +109 25 0.2013453666D+00 0.5478885966D+01 0.9999975126D+00 0.6258746538D-04 +110 26 0.2013434984D+00 0.5478835131D+01 0.9999990789D+00 0.3185010821D-04 +111 27 0.2013440017D+00 0.5478848826D+01 0.9999999846D+00 0.1728072018D-04 + The phase angle is: 0.59514853292578906 + Cr.Cr. 0.90503518826104679 + Ci.Ci. 9.4964811738953436E-002 +112 28 0.2013439575D+00 0.5478847623D+01 0.9999999607D+00 0.9153852865D-05 + Converged eigenvalue: 0.20134395749325645 a.u. + Total EOMEE-CCSD electronic energy -1835.634008650721626 a.u. + Converged eigenvector + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 48 0 56 0 -0.4253192639 AA + 47 0 55 0 -0.4253124047 AA + 47 0 53 0 0.1595628862 AA + 48 0 54 0 0.1595628769 AA + 47 0 59 0 -0.0911959274 AA + 48 0 60 0 -0.0911931789 AA + 45 0 50 0 -0.0361733630 AA + 46 0 51 0 -0.0361671110 AA + 41 0 56 0 -0.0275818011 AA + 42 0 55 0 -0.0275804179 AA + 48 48 56 54 -0.0274485752 ABAB + 48 48 54 56 -0.0274485752 ABAB + 47 47 55 53 -0.0274481990 ABAB + 47 47 53 55 -0.0274481990 ABAB + 48 46 56 51 -0.0273585057 ABAB +-------------------------------------------------------------------------------- + Converged eigenvector, normalized to one + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 48 0 56 0 -0.4253192639 AA + 47 0 55 0 -0.4253124047 AA + 47 0 53 0 0.1595628862 AA + 48 0 54 0 0.1595628769 AA + 47 0 59 0 -0.0911959274 AA + 48 0 60 0 -0.0911931789 AA + 45 0 50 0 -0.0361733630 AA + 46 0 51 0 -0.0361671110 AA + 41 0 56 0 -0.0275818011 AA + 42 0 55 0 -0.0275804179 AA + 48 48 56 54 -0.0274485752 ABAB + 48 48 54 56 -0.0274485752 ABAB + 47 47 55 53 -0.0274481990 ABAB + 47 47 53 55 -0.0274481990 ABAB + 48 46 56 51 -0.0273585057 ABAB +-------------------------------------------------------------------------------- + + Eigenvector is saved on CCRE_1_5 + + Adding new vector to expansion space. + Guess for next eigenvalue 0.26573951113995337 + The phase angle is: 0.37727800919709786 + Cr.Cr. 0.89984387484382022 + Ci.Ci. 0.10015612515617973 +113 29 0.2106329376D+00 0.5731613623D+01 0.1411858105D+00 0.1559423095D-01 + The phase angle is: -0.33575118832925005 + Cr.Cr. 9.8230428301370201E-002 + Ci.Ci. 0.90176957169862970 +114 30 0.2095839990D+00 0.5703070552D+01 0.9991685902D+00 0.9146724843D-02 + The phase angle is: -2.8289562269851486E-002 + Cr.Cr. 0.11828803135573954 + Ci.Ci. 0.88171196864426049 +115 31 0.2098454586D+00 0.5710185229D+01 0.9992054862D+00 0.4383049238D-02 + The phase angle is: -0.55860598935415162 + Cr.Cr. 0.14786239114977556 + Ci.Ci. 0.85213760885022438 +116 32 0.2097280096D+00 0.5706989278D+01 0.9997057569D+00 0.2023697516D-02 + The phase angle is: 0.22759351521825424 + Cr.Cr. 0.85095886885709682 + Ci.Ci. 0.14904113114290324 + L-O-C-K-I-N-G O-N R-O-O-T +117 33 0.2097418990D+00 0.5707367228D+01 0.9998577786D+00 0.8659501448D-03 + The phase angle is: -0.68190871462963765 + Cr.Cr. 0.85180323822801107 + Ci.Ci. 0.14819676177198904 +118 34 0.2097466079D+00 0.5707495365D+01 0.9999623042D+00 0.4511850862D-03 + The phase angle is: 0.35434524563170139 + Cr.Cr. 0.17467342500977093 + Ci.Ci. 0.82532657499022910 +119 35 0.2097443173D+00 0.5707433034D+01 0.9999930491D+00 0.2378905719D-03 + The phase angle is: 0.59950753833998460 + Cr.Cr. 0.15507672928727320 + Ci.Ci. 0.84492327071272655 +120 36 0.2097437150D+00 0.5707416644D+01 0.9999967456D+00 0.1302123570D-03 + The phase angle is: -0.70562977867114185 + Cr.Cr. 0.22032022936427997 + Ci.Ci. 0.77967977063571992 +121 37 0.2097442933D+00 0.5707432382D+01 0.9999988811D+00 0.7324346489D-04 + The phase angle is: 0.52406959874444559 + Cr.Cr. 0.16326641199750591 + Ci.Ci. 0.83673358800249431 +122 38 0.2097434541D+00 0.5707409546D+01 0.9999998215D+00 0.4095817788D-04 + The phase angle is: -0.46800632239588813 + Cr.Cr. 0.82040637538811600 + Ci.Ci. 0.17959362461188408 +123 39 0.2097440134D+00 0.5707424764D+01 0.9999999753D+00 0.2377700301D-04 + The phase angle is: -0.55514059960948348 + Cr.Cr. 0.85135953688067656 + Ci.Ci. 0.14864046311932344 +124 40 0.2097436997D+00 0.5707416228D+01 0.9999999784D+00 0.1352748943D-04 + The phase angle is: 0.38330221422085325 + Cr.Cr. 0.16766253164185133 + Ci.Ci. 0.83233746835814881 +125 13 0.2097438027D+00 0.5707419032D+01 0.9999999910D+00 0.7258102706D-05 + Converged eigenvalue: 0.20974380274442950 a.u. + Total EOMEE-CCSD electronic energy -1835.625608805470392 a.u. + Converged eigenvector + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 49 0 0.3694969393 AA + 48 0 60 0 0.2655685958 AA + 47 0 59 0 -0.2655679590 AA + 48 0 56 0 0.1935713760 AA + 47 0 55 0 -0.1935684840 AA + 45 0 58 0 0.1692342906 AA + 47 0 53 0 -0.1359856935 AA + 48 0 54 0 0.1359782848 AA + 45 0 52 0 -0.1080607285 AA + 47 0 63 0 0.0726831056 AA + 45 0 62 0 0.0498509143 AA + 46 0 61 0 -0.0498507532 AA + 48 0 66 0 -0.0370816510 AA + 47 0 65 0 0.0370816316 AA + 47 0 71 0 -0.0307926774 AA +-------------------------------------------------------------------------------- + Converged eigenvector, normalized to one + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 47 0 49 0 0.3694969393 AA + 48 0 60 0 0.2655685958 AA + 47 0 59 0 -0.2655679590 AA + 48 0 56 0 0.1935713760 AA + 47 0 55 0 -0.1935684840 AA + 45 0 58 0 0.1692342906 AA + 47 0 53 0 -0.1359856935 AA + 48 0 54 0 0.1359782848 AA + 45 0 52 0 -0.1080607285 AA + 47 0 63 0 0.0726831056 AA + 45 0 62 0 0.0498509143 AA + 46 0 61 0 -0.0498507532 AA + 48 0 66 0 -0.0370816510 AA + 47 0 65 0 0.0370816316 AA + 47 0 71 0 -0.0307926774 AA +-------------------------------------------------------------------------------- + + Eigenvector is saved on CCRE_1_6 + + Adding new vector to expansion space. + Guess for next eigenvalue 0.30475656612245383 +126 14 0.2144232066D+00 0.5834752085D+01 0.1228118593D-01 0.3980628636D-02 +127 15 0.2144842340D+00 0.5836412725D+01 0.9999940657D+00 0.1371977334D-02 +128 16 0.2144389928D+00 0.5835181650D+01 0.9999980101D+00 0.7505729494D-03 + L-O-C-K-I-N-G O-N R-O-O-T +129 17 0.2144276480D+00 0.5834872941D+01 0.9999993026D+00 0.6406558809D-03 +130 18 0.2144474870D+00 0.5835412788D+01 0.9999997894D+00 0.3518359673D-03 +131 19 0.2144388517D+00 0.5835177809D+01 0.9999998772D+00 0.1935206762D-03 +132 20 0.2144406622D+00 0.5835227076D+01 0.9999999316D+00 0.1062614281D-03 +133 21 0.2144416505D+00 0.5835253968D+01 0.9999999836D+00 0.5755975897D-04 +134 22 0.2144412963D+00 0.5835244330D+01 0.9999999963D+00 0.2976357747D-04 +135 23 0.2144411180D+00 0.5835239477D+01 0.9999999969D+00 0.1812822689D-04 +136 24 0.2144413157D+00 0.5835244857D+01 0.9999999974D+00 0.8717082612D-05 + Converged eigenvalue: 0.21444131566280231 a.u. + Total EOMEE-CCSD electronic energy -1835.620911292552137 a.u. + Converged eigenvector + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 46 0 51 0 -0.3465546486 AA + 45 0 50 0 -0.3465530656 AA + 48 0 60 0 0.2645805417 AA + 47 0 59 0 0.2645782577 AA + 48 0 54 0 0.1678754387 AA + 47 0 53 0 0.1678739360 AA + 46 46 51 51 -0.0638759276 ABAB + 45 45 50 50 -0.0638755232 ABAB + 43 0 63 0 -0.0433819576 AA + 46 45 51 50 -0.0406957453 ABAB + 45 46 50 51 -0.0406957453 ABAB + 31 0 51 0 -0.0385982443 AA + 32 0 50 0 -0.0385979984 AA + 45 0 62 0 0.0373304437 AA + 46 0 61 0 0.0373297300 AA +-------------------------------------------------------------------------------- + Converged eigenvector, normalized to one + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 46 0 51 0 -0.3465546486 AA + 45 0 50 0 -0.3465530656 AA + 48 0 60 0 0.2645805417 AA + 47 0 59 0 0.2645782577 AA + 48 0 54 0 0.1678754387 AA + 47 0 53 0 0.1678739360 AA + 46 46 51 51 -0.0638759276 ABAB + 45 45 50 50 -0.0638755232 ABAB + 43 0 63 0 -0.0433819576 AA + 46 45 51 50 -0.0406957453 ABAB + 45 46 50 51 -0.0406957453 ABAB + 31 0 51 0 -0.0385982443 AA + 32 0 50 0 -0.0385979984 AA + 45 0 62 0 0.0373304437 AA + 46 0 61 0 0.0373297300 AA +-------------------------------------------------------------------------------- + + Eigenvector is saved on CCRE_1_7 + + Adding new vector to expansion space. + Guess for next eigenvalue 0.36246915000938268 +137 25 0.2290730996D+00 0.6233395939D+01 0.3881318294D-01 0.1996759724D-01 +138 26 0.2278446645D+00 0.6199968521D+01 0.9995644111D+00 0.1024767203D-01 +139 27 0.2280682350D+00 0.6206052183D+01 0.9999138408D+00 0.4063198907D-02 +140 28 0.2279383683D+00 0.6202518333D+01 0.9999746308D+00 0.2260411893D-02 + L-O-C-K-I-N-G O-N R-O-O-T +141 29 0.2279502919D+00 0.6202842788D+01 0.9999861245D+00 0.1204926304D-02 +142 30 0.2279592517D+00 0.6203086599D+01 0.9999944830D+00 0.6566796478D-03 +143 31 0.2279510408D+00 0.6202863169D+01 0.9999986695D+00 0.3788549592D-03 +144 32 0.2279573884D+00 0.6203035894D+01 0.9999995627D+00 0.2702910348D-03 +145 33 0.2279559573D+00 0.6202996952D+01 0.9999997922D+00 0.1971211857D-03 + The phase angle is: 0.49453052471256265 + Cr.Cr. 0.93960612356742990 + Ci.Ci. 6.0393876432569993E-002 +146 34 0.2279554593D+00 0.6202983402D+01 0.9999998785D+00 0.1240735918D-03 +147 35 0.2279550776D+00 0.6202973013D+01 0.9999999514D+00 0.8690847839D-04 +148 36 0.2279550396D+00 0.6202971981D+01 0.9999999812D+00 0.5531629586D-04 +149 37 0.2279553574D+00 0.6202980629D+01 0.9999999924D+00 0.3398865911D-04 +150 38 0.2279553936D+00 0.6202981613D+01 0.9999999969D+00 0.2124150783D-04 +151 39 0.2279553315D+00 0.6202979923D+01 0.9999999991D+00 0.1232273212D-04 + The phase angle is: -0.27795136582596042 + Cr.Cr. 0.12581088498720316 + Ci.Ci. 0.87418911501279684 +152 40 0.2279553665D+00 0.6202980876D+01 0.9999999997D+00 0.5945957291D-05 + Converged eigenvalue: 0.22795536650162107 a.u. + Total EOMEE-CCSD electronic energy -1835.607397241713215 a.u. + Converged eigenvector + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 45 0 50 0 0.4454064136 AA + 46 0 51 0 -0.4454058351 AA + 47 0 63 0 -0.0943920288 AA + 48 0 57 0 -0.0900424786 AA + 46 46 51 51 -0.0845880825 ABAB + 45 45 50 50 0.0842713529 ABAB + 47 0 53 0 -0.0657753053 AA + 48 0 54 0 0.0657749821 AA + 48 0 56 0 -0.0472723388 AA + 47 0 55 0 0.0472702662 AA + 47 0 64 0 0.0394141324 AA + 42 0 63 0 0.0381758714 AA + 32 0 50 0 0.0381323305 AA + 31 0 51 0 -0.0381319526 AA + 40 0 50 0 0.0319636142 AA +-------------------------------------------------------------------------------- + Converged eigenvector, normalized to one + SCF eigenvalue ordering used in list below. +-------------------------------------------------------------------------------- + I j A b +-------------------------------------------------------------------------------- + 45 0 50 0 0.4454064136 AA + 46 0 51 0 -0.4454058351 AA + 47 0 63 0 -0.0943920288 AA + 48 0 57 0 -0.0900424786 AA + 46 46 51 51 -0.0845880825 ABAB + 45 45 50 50 0.0842713529 ABAB + 47 0 53 0 -0.0657753053 AA + 48 0 54 0 0.0657749821 AA + 48 0 56 0 -0.0472723388 AA + 47 0 55 0 0.0472702662 AA + 47 0 64 0 0.0394141324 AA + 42 0 63 0 0.0381758714 AA + 32 0 50 0 0.0381323305 AA + 31 0 51 0 -0.0381319526 AA + 40 0 50 0 0.0319636142 AA +-------------------------------------------------------------------------------- + + Eigenvector is saved on CCRE_1_8 + + Solution of 8 roots required 152 iterations. + @CHECKOUT-I, Total execution time (CPU/WALL): 22808.04/ 1197.03 seconds. +--executable xvee finished with status 0 in 1197.10 seconds (walltime). + The final electronic energy is -1835.607397241713215 a.u. + This computation required 1368.70 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Fri 13 Jun 2025 12:23:34 PM PDT +Total of 1370 seconds elapsed for this process. diff --git a/14433/EOM-CCSD_vs_CC3/EOM-CCSD/GENBAS b/14433/EOM-CCSD_vs_CC3/EOM-CCSD/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/EOM-CCSD_vs_CC3/EOM-CCSD/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/EOM-CCSD_vs_CC3/EOM-CCSD/ZMAT b/14433/EOM-CCSD_vs_CC3/EOM-CCSD/ZMAT new file mode 100644 index 0000000..5577280 --- /dev/null +++ b/14433/EOM-CCSD_vs_CC3/EOM-CCSD/ZMAT @@ -0,0 +1,52 @@ +SPE on FeCO5 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 a90 +C 1 rFeCEq 3 a120 2 dn90 +C 1 rFeCEq 3 a120 2 d90 +C 1 rFeCAx 3 a90 4 dn90 +O 1 rFeOAx 3 a90 4 d90 +O 1 rFeOAx 3 a90 4 dn90 +O 1 rFeOEq 2 a90 3 d0 +O 1 rFeOEq 2 a90 4 d0 +O 1 rFeOEq 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD + EXCITE = EOMEE + BASIS = SPECIAL + DROPMO = 1>15 + RELATIVTY = X2C1E + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON + ESTATE_SYM = 8/0/0/0 + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Freq/CO/CO.err b/14433/Freq/CO/CO.err new file mode 100644 index 0000000..b7597e2 --- /dev/null +++ b/14433/Freq/CO/CO.err @@ -0,0 +1,8 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Freq/CO/CO.out b/14433/Freq/CO/CO.out new file mode 100644 index 0000000..7c0a82f --- /dev/null +++ b/14433/Freq/CO/CO.out @@ -0,0 +1,2268 @@ + --invoking executable-- +/opt/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 + + node009 + Thu 29 May 2025 01:38:35 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Frequencies on CO, S0 +C +O 1 rCO + +rCO = 1.144618043127180 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + VIB = ANALYTIC + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + CPHF_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 500 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL SECOND [ 2] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ 500000000 words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM ON [ 1] *** + 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 ANALYTIC [ 1] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 2 entries found in Z-matrix + Job Title : Frequencies on CO, S0 + There are 1 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + C + O 1 rCO + *Initial values for internal coordinates* + Name Value + rCO 1.1446180431 +-------------------------------------------------------------------------------- + Rotational constants (in cm-1): + 1.8766848796 1.8766848796 + Rotational constants (in MHz): + 56261.6051763259 56261.6051763259 +******************************************************************************** + The full molecular point group is CXv . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 22.191246200002208 a.u. + *There is 1 degree of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 1 parameters can have non-zero + derivatives within the totally symmetric subspace: + rCO [ 1] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + rCO [ 1] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + C 6 -0.00000000 0.00000000 1.23584022 + O 8 0.00000000 0.00000000 -0.92717485 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C O + [ 1] [ 2] + C [ 1] 0.00000 + O [ 2] 1.14462 0.00000 + rotcon2 + Rotational constants (in cm-1): + 1.8766848796 0.0000000000 + Rotational constants (in MHz): + 56261.6051763259 0.0000000000 + ECPDATA file not present. Using default ECPDATA. + There are 2 frozen-core orbitals. + There are 28 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 1.10 seconds. +--executable xjoda finished with status 0 in 1.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol + +Running with 4 threads/proc + + 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) *** +Frequencies on CO, S0 + 2 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 -0.000000000000000 0.000000000000000 1.235840218818948 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #2 0.000000000000000 0.000000000000000 -0.927174853313198 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 22.1912462000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.00 SECONDS. + @TWOEL-I, 3781 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 7776 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4860 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 2708 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 19125. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.18/ 0.05 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.21/ 0.05 seconds. +--executable xvmol finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 28 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 14 + 2 6 + 3 6 + 4 2 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: CXv + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 71522 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 5 1 1 0 + Beta population by irrep: 5 1 1 0 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 22.191246200002212 0.0000000000D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 1 -102.308066707742370 0.1125399031D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 2 -99.599129833376779 0.1095116221D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 3 -103.563008754147901 0.9815224547D+01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 4 -99.281856132284787 0.1031378576D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 5 -103.277285520684060 0.1040828228D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 6 -99.253809724380844 0.1060828666D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 7 -103.269712873956763 0.1061044668D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 8 -99.254033272910334 0.1061671250D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 9 -112.500531706734051 0.9823067909D+01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 10 -112.692735590723601 0.5376225481D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 11 -112.745896637948334 0.2332027026D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 12 -112.747044244464462 0.4571854019D-01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 13 -112.747128843713597 0.2792731466D-01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 14 -112.747134605980818 0.5897345040D-02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 15 -112.747134739859263 0.7102026925D-03 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 16 -112.747134741002441 0.7355890246D-04 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 17 -112.747134741012445 0.3342640982D-05 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 18 -112.747134741012559 0.7002565849D-06 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 19 -112.747134741012530 0.1136235781D-06 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 20 -112.747134741012729 0.1865612931D-07 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 21 -112.747134741012843 0.1958946116D-08 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 22 -112.747134741013014 0.5240212708D-09 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 23 -112.747134741012871 0.1291375895D-09 + current occupation vector + 5 1 1 0 + 5 1 1 0 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 14.000000000000004 + E(SCF)= -112.747134741012843 0.2815059297D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6697015789 -562.4511744262 SG+ A1 (1) + 2 2 -11.3733124728 -309.4835662254 SG+ A1 (1) + 3 3 -1.5115647948 -41.1317691657 SG+ A1 (1) + 4 4 -0.8005908117 -21.7851835227 SG+ A1 (1) + 5 15 -0.6273717753 -17.0716539126 PI B1 (2) + 6 21 -0.6273717753 -17.0716539126 PI B2 (3) + 7 5 -0.5507009087 -14.9853335652 SG+ A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 8 16 0.1478926483 4.0243635544 PI B1 (2) + 9 22 0.1478926483 4.0243635544 PI B2 (3) + 10 6 0.3813730818 10.3776891485 SG+ A1 (1) + 11 17 0.6716031544 18.2752509284 PI B1 (2) + 12 23 0.6716031544 18.2752509284 PI B2 (3) + 13 7 0.7247599932 19.7217220466 SG+ A1 (1) + 14 8 0.9956617103 27.0933325347 SG+ A1 (1) + 15 9 1.0597364252 28.8368941688 SG+ A1 (1) + 16 24 1.2272257876 33.3945114260 PI B2 (3) + 17 18 1.2272257876 33.3945114260 PI B1 (2) + 18 10 1.3438075167 36.5668615533 DE A1 (1) + 19 27 1.3438075167 36.5668615533 DE A2 (4) + 20 19 1.5451186131 42.0448149791 PI B1 (2) + 21 25 1.5451186131 42.0448149791 PI B2 (3) + 22 11 1.9385817359 52.7514908673 SG+ A1 (1) + 23 12 2.3096381699 62.8484497559 SG+ A1 (1) + 24 28 2.9350073868 79.8656112839 DE A2 (4) + 25 13 2.9350073868 79.8656112839 DE A1 (1) + 26 26 3.4102256881 92.7969586800 PI B2 (3) + 27 20 3.4102256881 92.7969586800 PI B1 (2) + 28 14 3.8480498070 104.7107586410 SG+ A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.03 seconds. +--executable xvscf finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 3814 MB of main memory. + Full RHF integral transformation + Frozen-core orbitals requested within analytic derivative calculation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 3781 AO integrals were read. + 4581 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 4860 AO integrals were read. + 5258 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7776 AO integrals were read. + 8273 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 2708 AO integrals were read. + 2880 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6697016 1 15 2.9350074 1 + 2 -11.3733125 1 16 3.8480498 1 + 3 -1.5115648 1 17 0.1478926 2 + 4 -0.8005908 1 18 0.6716032 2 + 5 -0.5507009 1 19 1.2272258 2 + 6 -0.6273718 2 20 1.5451186 2 + 7 -0.6273718 3 21 3.4102257 2 + 8 0.3813731 1 22 0.1478926 3 + 9 0.7247600 1 23 0.6716032 3 + 10 0.9956617 1 24 1.2272258 3 + 11 1.0597364 1 25 1.5451186 3 + 12 1.3438075 1 26 3.4102257 3 + 13 1.9385817 1 27 1.3438075 4 + 14 2.3096382 1 28 2.9350074 4 +------------------------------------------------------------------------ + -20.669701578867784 -11.373312472803113 -1.5115647948176294 -0.80059081166284696 -0.55070090869495092 -0.62737177532098731 -0.62737177532098698 0.38137308184505786 0.72475999315115813 0.99566171026299433 1.0597364251885608 1.3438075167227646 1.9385817358818060 2.3096381698801540 2.9350073867927939 3.8480498070155011 0.14789264828223447 0.67160315444888974 1.2272257876462256 1.5451186130826049 3.4102256881197608 0.14789264828223458 0.67160315444889518 1.2272257876462249 1.5451186130826069 3.4102256881197581 1.3438075167227717 2.9350073867927913 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.01 seconds. +--executable xvtran finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 3814 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6655 + PPPH 8365 + PPHH 2785 + PHPH 1787 + PHHH 1216 + HHHH 184 + + TOTAL 20992 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -112.747134741013 a.u. + E2(AA) = -0.038401188515 a.u. + E2(AB) = -0.212856005188 a.u. + E2(TOT) = -0.289658382218 a.u. + Total MP2 energy = -113.036793123231 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 7 7 22 22]-0.06844 [ 6 6 17 17]-0.06844 [ 6 7 17 22]-0.05514 +[ 7 6 22 17]-0.05514 [ 5 5 22 22]-0.04086 [ 5 5 17 17]-0.04086 +[ 5 5 9 9]-0.03826 [ 6 6 19 19]-0.02812 [ 7 7 24 24]-0.02812 +[ 7 7 24 22]-0.02392 [ 7 7 22 24]-0.02392 [ 6 6 17 19]-0.02392 +[ 6 6 19 17]-0.02392 [ 4 4 11 11]-0.02270 [ 7 6 24 19]-0.02182 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6017 symmetry allowed elements): 0.2640660377. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.01 seconds. +--executable xintprc finished with status 0 in 0.02 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -0.289658382218 a.u. + The total correlation energy is -0.282449454067 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.33504723E-01. + Largest element of DIIS residual : 0.33504723E-01. + The total correlation energy is -0.295599171573 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.10267245E-01. + Largest element of DIIS residual : -0.80940786E-02. + The total correlation energy is -0.294858614540 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53976990E-02. + Largest element of DIIS residual : 0.23956446E-02. + The total correlation energy is -0.296604825766 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.70389987E-03. + Largest element of DIIS residual : 0.52090277E-03. + The total correlation energy is -0.296735023167 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.28449092E-03. + Largest element of DIIS residual : 0.57891022E-04. + The total correlation energy is -0.296745161203 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35405342E-04. + Largest element of DIIS residual : 0.24995609E-04. + The total correlation energy is -0.296747241307 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12616911E-04. + Largest element of DIIS residual : -0.38778782E-05. + The total correlation energy is -0.296747389613 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.46254593E-05. + Largest element of DIIS residual : 0.38431285E-05. + The total correlation energy is -0.296748074915 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.71544687E-06. + Largest element of DIIS residual : 0.53637923E-06. + The total correlation energy is -0.296748002238 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.50239973E-06. + Largest element of DIIS residual : 0.19966094E-06. + The total correlation energy is -0.296748038008 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.42945337E-07. + Largest element of DIIS residual : 0.35733100E-07. + The total correlation energy is -0.296748042953 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.18742043E-07. + Largest element of DIIS residual : -0.72600307E-08. + The total correlation energy is -0.296748042467 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.37189408E-08. + Largest element of DIIS residual : 0.27189905E-08. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.296748042442 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 7 22 ] 0.03760 [ 6 17 ] 0.03760 [ 6 18 ] 0.01737 +[ 7 23 ] 0.01737 [ 5 8 ] 0.01173 [ 6 19 ]-0.00939 +[ 7 24 ]-0.00939 [ 6 20 ] 0.00848 [ 7 25 ] 0.00848 +[ 5 10 ]-0.00778 [ 4 10 ] 0.00617 [ 5 11 ] 0.00456 +[ 3 14 ]-0.00415 [ 4 11 ]-0.00408 [ 6 21 ] 0.00346 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 55 symmetry allowed elements): 0.0641670681. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 7 7 22 22]-0.07877 [ 6 6 17 17]-0.07877 [ 5 5 17 17]-0.06121 +[ 5 5 22 22]-0.06121 [ 7 6 22 17]-0.05206 [ 6 7 17 22]-0.05206 +[ 5 5 9 9]-0.04621 [ 6 6 19 19]-0.02765 [ 7 7 24 24]-0.02765 +[ 7 7 24 22]-0.02714 [ 7 7 22 24]-0.02714 [ 6 6 19 17]-0.02714 +[ 6 6 17 19]-0.02714 [ 5 5 20 17]-0.02515 [ 5 5 17 20]-0.02515 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6017 symmetry allowed elements): 0.2983792415. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.289658382218 -113.036793123231 DIIS + 1 -0.282449454067 -113.029584195080 DIIS + 2 -0.295599171573 -113.042733912586 DIIS + 3 -0.294858614540 -113.041993355553 DIIS + 4 -0.296604825766 -113.043739566779 DIIS + 5 -0.296735023167 -113.043869764180 DIIS + 6 -0.296745161203 -113.043879902216 DIIS + 7 -0.296747241307 -113.043881982320 DIIS + 8 -0.296747389613 -113.043882130626 DIIS + 9 -0.296748074915 -113.043882815928 DIIS + 10 -0.296748002238 -113.043882743251 DIIS + 11 -0.296748038008 -113.043882779020 DIIS + 12 -0.296748042953 -113.043882783966 DIIS + 13 -0.296748042442 -113.043882783455 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -113.043882783455 + E(CCSD + T(CCSD)) = -113.056665110115 + E(CCSD(T)) = -113.054975980122 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.53/ 0.13 seconds. +--executable xvcc finished with status 0 in 0.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 3814 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.30782278E-01. + Largest element of DIIS residual : -0.30782278E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.96230007E-02. + Largest element of DIIS residual : -0.25059389E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.12790157E-02. + Largest element of DIIS residual : -0.41226320E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.26389476E-03. + Largest element of DIIS residual : -0.87080571E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.53191881E-04. + Largest element of DIIS residual : 0.22416727E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.10311527E-04. + Largest element of DIIS residual : -0.66999547E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.38921747E-05. + Largest element of DIIS residual : -0.18676868E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.11204148E-05. + Largest element of DIIS residual : -0.38345012E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.20050495E-06. + Largest element of DIIS residual : -0.11434316E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.64828580E-07. + Largest element of DIIS residual : -0.48430360E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.24506448E-07. + Largest element of DIIS residual : -0.13404294E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.79947072E-08. + Largest element of DIIS residual : -0.43936384E-08. + Amplitude equations converged in 12 iterations. + + Full Fbar is constructed for CCSD second derivatives + + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.19/ 0.05 seconds. +--executable xlambda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 16 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00002 2.00001 1.98428 1.96814 1.94143 1.93648 1.93648 0.06628 + 0.06628 0.02418 0.01214 0.00854 0.00742 0.00742 0.00650 0.00624 + 0.00624 0.00483 0.00483 0.00218 0.00200 0.00200 0.00172 0.00172 + 0.00106 0.00067 0.00067 0.00022 + Trace of density matrix : 14.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.02 seconds. +--executable xdens finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 3814 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 1e integral derivatives required 0.22 seconds. + Evaluation of 2el integral derivatives + Evaluation of 2e integral derivatives required 0.20 seconds. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.42/ 0.14 seconds. +--executable xvdint finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xcphf + @GETMEM-I, Allocated 3814 MB of main memory. + Coupled-perturbed HF (CPHF) equations + are solved for RHF-CC/MBPT hessian and dipole derivatives. + irreducible representation Nr. 1 + # geometric perturbations 2 + # electric field perturbations 1 + irreducible representation Nr. 2 + # geometric perturbations 2 + # electric field perturbations 1 + irreducible representation Nr. 3 + # geometric perturbations 2 + # electric field perturbations 1 + irreducible representation Nr. 4 + # geometric perturbations 0 + # electric field perturbations 0 + There are 3 perturbations within irrep 1. + CPHF converged after 19 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 5[1] + (U[ij] element of 0.16312D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 4[1] + (U[ij] element of -0.16312D+01 is above threshold) + There are 3 perturbations within irrep 2. + CPHF converged after 18 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 1[2] + (U[ij] element of -0.35656D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 5[1] + (U[ij] element of 0.35656D+01 is above threshold) + There are 3 perturbations within irrep 3. + CPHF converged after 18 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 1[3] + (U[ij] element of -0.35656D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[3] ; 5[1] + (U[ij] element of 0.35656D+01 is above threshold) + + SCF static dipole polarizability + -------------------------------- + + Ex Ey Ez + + Ex 8.019315 0.000000 0.000000 + Ey 0.000000 8.019315 0.000000 + Ez 0.000000 0.000000 12.454054 + + + There are 6 special pairs. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.01 seconds. +--executable xcphf finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 3814 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3455 AO integral derivatives were read from file DIIII. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 19709 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4408 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 17850 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 7190 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 35700 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2520 AO integral derivatives were read from file DIJKL. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 14856 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.0 seconds. + Construction of required 0.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.19322848E-01. + Largest element of DIIS residual : -0.19322848E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.57041788E-02. + Largest element of DIIS residual : 0.58130694E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.32692392E-02. + Largest element of DIIS residual : -0.19186263E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.66716453E-03. + Largest element of DIIS residual : -0.39629600E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.22633144E-03. + Largest element of DIIS residual : -0.12372813E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.69663909E-04. + Largest element of DIIS residual : -0.29628228E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11569158E-04. + Largest element of DIIS residual : -0.74700871E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.39016626E-05. + Largest element of DIIS residual : -0.17734477E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.12723185E-05. + Largest element of DIIS residual : -0.82418320E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.40876956E-06. + Largest element of DIIS residual : 0.25149585E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.10005953E-06. + Largest element of DIIS residual : -0.42514177E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.24766799E-07. + Largest element of DIIS residual : 0.18179848E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.10356408E-07. + Largest element of DIIS residual : 0.75931500E-08. + Perturbed amplitude equations converged in 13 iterations. + Dominant contributions to perturbed wavefunction: + 7 0 22 0 -0.0686777434 AA + 6 0 17 0 -0.0686777434 AA + 7 7 22 22 0.0545858739 ABAB + 6 6 17 17 0.0545858739 ABAB + 7 6 22 17 0.0321047866 ABAB + 6 7 17 22 0.0321047866 ABAB + 4 4 17 17 0.0299913378 ABAB + 4 4 22 22 0.0299913378 ABAB + 5 4 22 22 -0.0276299753 ABAB + 4 5 22 22 -0.0276299753 ABAB + 5 4 17 17 -0.0276299753 ABAB + 4 5 17 17 -0.0276299753 ABAB + 7 5 22 10 0.0261602229 ABAB + 5 7 10 22 0.0261602229 ABAB + 6 5 17 10 0.0261602229 ABAB + 5 6 10 17 0.0261602229 ABAB + 7 0 23 0 -0.0260610189 AA + 6 0 18 0 -0.0260610189 AA + 5 5 10 10 0.0248551515 ABAB + 7 7 25 22 -0.0217303701 ABAB + Total CCSD gradient is 0.074484980673953. + norm of converged amps 0.26370824153037242 + special occupied indices: + Memory requirement in dtrp1rhfd 50309 + There are 77 ijk combinations. + PARA: timing for (T) xsdcc 0.37 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.28809711E-01. + Largest element of DIIS residual : -0.28809711E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.94397497E-02. + Largest element of DIIS residual : 0.77854883E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.33981371E-02. + Largest element of DIIS residual : -0.14760224E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.69442606E-03. + Largest element of DIIS residual : -0.44458631E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.25773921E-03. + Largest element of DIIS residual : -0.13105259E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.75997595E-04. + Largest element of DIIS residual : 0.29130807E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.14116810E-04. + Largest element of DIIS residual : -0.53060256E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.30308660E-05. + Largest element of DIIS residual : -0.12990399E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.60812731E-06. + Largest element of DIIS residual : -0.57930691E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.15762196E-06. + Largest element of DIIS residual : -0.90280422E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.63650239E-07. + Largest element of DIIS residual : -0.50119556E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.16084187E-07. + Largest element of DIIS residual : 0.92810982E-08. + Perturbed Lambda equations converged in 12 iterations. + Dominant contributions to perturbed wavefunction: + 7 7 22 22 0.0777330878 ABAB + 6 6 17 17 0.0777330878 ABAB + 7 6 22 17 0.0510685061 ABAB + 6 7 17 22 0.0510685061 ABAB + 4 4 17 17 0.0319278647 ABAB + 4 4 22 22 0.0319278647 ABAB + 5 4 17 17 -0.0316895644 ABAB + 5 4 22 22 -0.0316895644 ABAB + 4 5 17 17 -0.0316895644 ABAB + 4 5 22 22 -0.0316895644 ABAB + 7 5 22 10 0.0296495945 ABAB + 5 7 10 22 0.0296495945 ABAB + 6 5 17 10 0.0296495945 ABAB + 5 6 10 17 0.0296495945 ABAB + 5 5 10 10 0.0267739386 ABAB + 7 7 26 22 0.0255602651 ABAB + 7 7 22 26 0.0255602651 ABAB + 6 6 21 17 0.0255602651 ABAB + 6 6 17 21 0.0255602651 ABAB + 5 0 10 0 0.0253679662 AA + Total CCSD gradient is 0.088245185759646. + First-order density matrix is being calculated (Symmetry block 1, perturbation 2) + There are 6 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 -0.00010902025377 -0.00002181549790 + -0.00010322356499 0.00000000000000 0.00000000000000 -0.00006587482721 + 0.00032795315698 -0.00002321221246 -0.00010902025377 -0.00006587482721 + 0.00576160544618 -0.00381246885411 -0.00401067093705 -0.00002181549790 + 0.00032795315698 -0.00381246885411 0.01303754624083 -0.00358520211811 + -0.00010322356499 -0.00002321221246 -0.00401067093705 -0.00358520211811 + 0.01180679097251 0.03040686997452 0.03040686997452 + oo -1.0598522320169059E-002 + oo 1.0598522320169041E-002 + Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. + First-order Z-vector equations are solved for 1 perturbation. + Convergence reached after 19 iterations. + U*G(pq,rs) contribution is being calculated + (Symmetry block 1, perturbation 2) + + CCSD(T) contribution to force constants + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.0240707789 0.0240707789 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.2363574404 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.93/ 0.25 seconds. +--executable xsdcc finished with status 0 in 0.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.00 seconds. +--executable xanti finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.01 seconds. +--executable xbcktrn finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 3814 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + C #1 z -0.0303939419 + O #2 z 0.0303939419 + + + C #1 0.0000000000 0.0000000000 -0.0303939419 + O #2 0.0000000000 0.0000000000 0.0303939419 + + + Evaluation of 2e integral derivatives required 0.40 seconds. + contribution to Hessian + -0.0303939419 0.0303939419 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.39/ 0.12 seconds. +--executable xvdint finished with status 0 in 0.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 3814 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 9402 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 40668 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2994 AO integral derivatives were read from file DIIJK. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 14244 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 5178 AO integral derivatives were read from file DIJIK. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 28488 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.0 seconds. + Construction of required 0.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.13497079E-01. + Largest element of DIIS residual : 0.13497079E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.53517932E-02. + Largest element of DIIS residual : 0.37847700E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.35532823E-02. + Largest element of DIIS residual : 0.25759834E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.16435597E-02. + Largest element of DIIS residual : 0.50601158E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.39888808E-03. + Largest element of DIIS residual : -0.21732800E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.82484420E-04. + Largest element of DIIS residual : -0.39200697E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.15798198E-04. + Largest element of DIIS residual : 0.11632642E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.71860422E-05. + Largest element of DIIS residual : -0.40084772E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.27335199E-05. + Largest element of DIIS residual : 0.14115626E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.11694371E-05. + Largest element of DIIS residual : 0.62832610E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.19036624E-06. + Largest element of DIIS residual : -0.87544850E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.51154057E-07. + Largest element of DIIS residual : -0.53946397E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.23449290E-07. + Largest element of DIIS residual : 0.55469434E-08. + Perturbed amplitude equations converged in 13 iterations. + Dominant contributions to perturbed wavefunction: + 6 6 17 16 0.0259807281 ABAB + 6 6 16 17 0.0259807281 ABAB + 6 6 17 8 -0.0203513138 ABAB + 6 6 8 17 -0.0203513138 ABAB + 5 5 17 14 0.0181987062 ABAB + 5 5 14 17 0.0181987062 ABAB + 7 6 22 16 0.0174302062 ABAB + 6 7 16 22 0.0174302062 ABAB + 6 6 17 11 0.0173971512 ABAB + 6 6 11 17 0.0173971512 ABAB + 5 5 17 12 0.0154104915 ABAB + 5 5 12 17 0.0154104915 ABAB + 5 5 27 22 0.0154104915 ABAB + 5 5 22 27 0.0154104915 ABAB + 5 5 17 8 -0.0150698277 ABAB + 5 5 8 17 -0.0150698277 ABAB + 7 6 22 8 -0.0148736575 ABAB + 6 7 8 22 -0.0148736575 ABAB + 6 6 17 13 0.0142560984 ABAB + 6 6 13 17 0.0142560984 ABAB + norm of converged amps 0.15425584991384164 + special occupied indices: + Memory requirement in dtrp1rhfd 48009 + There are 77 ijk combinations. + PARA: timing for (T) xsdcc 0.37 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.11688385E-01. + Largest element of DIIS residual : 0.11688385E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.48974861E-02. + Largest element of DIIS residual : 0.36655466E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.33687627E-02. + Largest element of DIIS residual : 0.24616986E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.15657597E-02. + Largest element of DIIS residual : 0.49183543E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.38607179E-03. + Largest element of DIIS residual : -0.20052146E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.78312562E-04. + Largest element of DIIS residual : -0.35858648E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.17128505E-04. + Largest element of DIIS residual : 0.12218989E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.74509227E-05. + Largest element of DIIS residual : 0.38421044E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.26659037E-05. + Largest element of DIIS residual : 0.11739464E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.90206056E-06. + Largest element of DIIS residual : 0.51425833E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.21444870E-06. + Largest element of DIIS residual : 0.75137162E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.43755323E-07. + Largest element of DIIS residual : -0.44893363E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.19580729E-07. + Largest element of DIIS residual : 0.72142315E-08. + Perturbed Lambda equations converged in 13 iterations. + Dominant contributions to perturbed wavefunction: + 6 6 17 16 0.0284978828 ABAB + 6 6 16 17 0.0284978828 ABAB + 6 6 17 8 -0.0231866535 ABAB + 6 6 8 17 -0.0231866535 ABAB + 7 6 22 16 0.0198191426 ABAB + 6 7 16 22 0.0198191426 ABAB + 5 5 17 14 0.0187431258 ABAB + 5 5 14 17 0.0187431258 ABAB + 7 6 22 8 -0.0176830017 ABAB + 6 7 8 22 -0.0176830017 ABAB + 5 5 17 8 -0.0172200018 ABAB + 5 5 8 17 -0.0172200018 ABAB + 6 6 17 11 0.0161899967 ABAB + 6 6 11 17 0.0161899967 ABAB + 5 5 17 12 0.0154872204 ABAB + 5 5 12 17 0.0154872204 ABAB + 5 5 27 22 0.0154872204 ABAB + 5 5 22 27 0.0154872204 ABAB + 6 6 17 13 0.0148234223 ABAB + 6 6 13 17 0.0148234223 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 2) + There are 6 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. + dD(ij)/dx contribution from formdxij + 0.00000000000243 -0.00000000002006 0.00000000073438 -0.00000000887211 + -0.00000001713736 0.00000000000243 -0.00000000002006 0.00000000073438 + -0.00000000887211 -0.00000001713736 + oo 3.0390984558293311E-009 + oo -3.0390984558293294E-009 + Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. + First-order Z-vector equations are solved for 1 perturbation. + Convergence reached after 17 iterations. + U*G(pq,rs) contribution is being calculated + (Symmetry block 2, perturbation 2) + + CCSD(T) contribution to force constants + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0278252104 + 0.0278252104 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + -0.0494071717 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.90/ 0.24 seconds. +--executable xsdcc finished with status 0 in 0.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xanti finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.00 seconds. +--executable xbcktrn finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 3814 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + C #1 z 0.0000000000 + O #2 z 0.0000000000 + + + C #1 -0.0312282680 0.0000000000 0.0000000000 + O #2 0.0312282680 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 0.40 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 -0.0312282680 + 0.0312282680 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.39/ 0.12 seconds. +--executable xvdint finished with status 0 in 0.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 3814 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 9402 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 40668 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2994 AO integral derivatives were read from file DIIJK. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 14244 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 5178 AO integral derivatives were read from file DIJIK. + Transformation of first index required 0.0 seconds. + Transformation of remaining indices required 0.0 seconds. + 28488 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.0 seconds. + Construction of required 0.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.13497079E-01. + Largest element of DIIS residual : 0.13497079E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.53517932E-02. + Largest element of DIIS residual : 0.37847700E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.35532823E-02. + Largest element of DIIS residual : 0.25759834E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.16435597E-02. + Largest element of DIIS residual : 0.50601158E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.39888808E-03. + Largest element of DIIS residual : -0.21732800E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.82484420E-04. + Largest element of DIIS residual : -0.39200697E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.15798198E-04. + Largest element of DIIS residual : 0.11632642E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.71860422E-05. + Largest element of DIIS residual : -0.40084772E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.27335199E-05. + Largest element of DIIS residual : 0.14115626E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.11694371E-05. + Largest element of DIIS residual : 0.62832610E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.19036624E-06. + Largest element of DIIS residual : -0.87544850E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.51154057E-07. + Largest element of DIIS residual : -0.53946397E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.23449290E-07. + Largest element of DIIS residual : 0.55469434E-08. + Perturbed amplitude equations converged in 13 iterations. + Dominant contributions to perturbed wavefunction: + 7 7 22 16 0.0259807281 ABAB + 7 7 16 22 0.0259807281 ABAB + 7 7 22 8 -0.0203513138 ABAB + 7 7 8 22 -0.0203513138 ABAB + 5 5 22 14 0.0181987062 ABAB + 5 5 14 22 0.0181987062 ABAB + 7 6 16 17 0.0174302062 ABAB + 6 7 17 16 0.0174302062 ABAB + 7 7 22 11 0.0173971512 ABAB + 7 7 11 22 0.0173971512 ABAB + 5 5 22 12 -0.0154104915 ABAB + 5 5 12 22 -0.0154104915 ABAB + 5 5 27 17 0.0154104915 ABAB + 5 5 17 27 0.0154104915 ABAB + 5 5 22 8 -0.0150698277 ABAB + 5 5 8 22 -0.0150698277 ABAB + 7 6 8 17 -0.0148736575 ABAB + 6 7 17 8 -0.0148736575 ABAB + 7 7 22 13 0.0142560984 ABAB + 7 7 13 22 0.0142560984 ABAB + norm of converged amps 0.15425584991384139 + special occupied indices: + Memory requirement in dtrp1rhfd 48009 + There are 77 ijk combinations. + PARA: timing for (T) xsdcc 0.37 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.11688385E-01. + Largest element of DIIS residual : 0.11688385E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.48974861E-02. + Largest element of DIIS residual : 0.36655466E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.33687627E-02. + Largest element of DIIS residual : 0.24616986E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.15657597E-02. + Largest element of DIIS residual : 0.49183543E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.38607179E-03. + Largest element of DIIS residual : -0.20052146E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.78312562E-04. + Largest element of DIIS residual : -0.35858648E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.17128505E-04. + Largest element of DIIS residual : 0.12218989E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.74509227E-05. + Largest element of DIIS residual : 0.38421044E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.26659037E-05. + Largest element of DIIS residual : 0.11739464E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.90206056E-06. + Largest element of DIIS residual : 0.51425833E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.21444870E-06. + Largest element of DIIS residual : 0.75137162E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.43755323E-07. + Largest element of DIIS residual : -0.44893363E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.19580729E-07. + Largest element of DIIS residual : 0.72142315E-08. + Perturbed Lambda equations converged in 13 iterations. + Dominant contributions to perturbed wavefunction: + 7 7 22 16 0.0284978828 ABAB + 7 7 16 22 0.0284978828 ABAB + 7 7 22 8 -0.0231866535 ABAB + 7 7 8 22 -0.0231866535 ABAB + 7 6 16 17 0.0198191426 ABAB + 6 7 17 16 0.0198191426 ABAB + 5 5 22 14 0.0187431258 ABAB + 5 5 14 22 0.0187431258 ABAB + 7 6 8 17 -0.0176830017 ABAB + 6 7 17 8 -0.0176830017 ABAB + 5 5 22 8 -0.0172200018 ABAB + 5 5 8 22 -0.0172200018 ABAB + 7 7 22 11 0.0161899967 ABAB + 7 7 11 22 0.0161899967 ABAB + 5 5 22 12 -0.0154872204 ABAB + 5 5 12 22 -0.0154872204 ABAB + 5 5 27 17 0.0154872204 ABAB + 5 5 17 27 0.0154872204 ABAB + 7 7 22 13 0.0148234223 ABAB + 7 7 13 22 0.0148234223 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 2) + There are 6 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. + dD(ij)/dx contribution from formdxij + 0.00000000000243 -0.00000000002006 0.00000000073438 -0.00000000887211 + -0.00000001713736 0.00000000000243 -0.00000000002006 0.00000000073438 + -0.00000000887211 -0.00000001713736 + oo 3.0390983527525521E-009 + oo -3.0390983527525513E-009 + Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. + First-order Z-vector equations are solved for 1 perturbation. + Convergence reached after 17 iterations. + U*G(pq,rs) contribution is being calculated + (Symmetry block 3, perturbation 2) + + CCSD(T) contribution to force constants + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0278252104 0.0278252104 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0494071717 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.90/ 0.24 seconds. +--executable xsdcc finished with status 0 in 0.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xanti finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.00 seconds. +--executable xbcktrn finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 3814 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + C #1 z 0.0000000000 + O #2 z 0.0000000000 + + + C #1 0.0000000000 -0.0312282680 0.0000000000 + O #2 0.0000000000 0.0312282680 0.0000000000 + + + Evaluation of 2e integral derivatives required 0.38 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0312282680 0.0312282680 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.38/ 0.11 seconds. +--executable xvdint finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.00 seconds. +--executable xanti finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xbcktrn finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 3814 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + + Kinetic energy integral gradient + -------------------------------- + + C #1 z -1.7579482606 + O #2 z 1.7579482606 + + + C #1 0.0000000000 0.0000000000 -1.7579482606 + O #2 0.0000000000 0.0000000000 1.7579482606 + + + + Nuclear attraction integral gradient + ------------------------------------ + + C #1 z 26.4362094809 + O #2 z -26.4362094809 + + + C #1 0.0000000000 0.0000000000 26.4362094809 + O #2 0.0000000000 0.0000000000 -26.4362094809 + + + + Reorthonormalization gradient + ----------------------------- + + C #1 z -0.7705572021 + O #2 z 0.7705572021 + + + C #1 0.0000000000 0.0000000000 -0.7705572021 + O #2 0.0000000000 0.0000000000 0.7705572021 + + + + Kinetic energy integral Hessian + ------------------------------- + + + Symmetry 1 + + C #1 z O #2 z + + C #1 z 1.053680 + O #2 z -1.053680 1.053680 + + + Symmetry 2 + + C #1 x O #2 x + + C #1 x -1.768728 + O #2 x 1.768728 -1.768728 + + + Symmetry 3 + + C #1 y O #2 y + + C #1 y -1.768728 + O #2 y 1.768728 -1.768728 + + + + + C #1 x C #1 y C #1 z O #2 x O #2 y O #2 z + + C #1 x -1.768728 + C #1 y 0.000000 -1.768728 + C #1 z 0.000000 0.000000 1.053680 + + O #2 x 1.768728 0.000000 0.000000 -1.768728 + O #2 y 0.000000 1.768728 0.000000 0.000000 -1.768728 + O #2 z 0.000000 0.000000 -1.053680 0.000000 0.000000 1.053680 + + + + + Nuclear attraction integral Hessian + ----------------------------------- + + + Symmetry 1 + + C #1 z O #2 z + + C #1 z -13.700958 + O #2 z 13.700958 -13.700958 + + + Symmetry 2 + + C #1 x O #2 x + + C #1 x 20.545582 + O #2 x -20.545582 20.545582 + + + Symmetry 3 + + C #1 y O #2 y + + C #1 y 20.545582 + O #2 y -20.545582 20.545582 + + + + + C #1 x C #1 y C #1 z O #2 x O #2 y O #2 z + + C #1 x 20.545582 + C #1 y 0.000000 20.545582 + C #1 z 0.000000 0.000000 -13.700958 + + O #2 x -20.545582 0.000000 0.000000 20.545582 + O #2 y 0.000000 -20.545582 0.000000 0.000000 20.545582 + O #2 z 0.000000 0.000000 13.700958 0.000000 0.000000 -13.700958 + + + + + Highest order reorthonormalization Hessian + ------------------------------------------ + + + Symmetry 1 + + C #1 z O #2 z + + C #1 z -0.340057 + O #2 z 0.340057 -0.340057 + + + Symmetry 2 + + C #1 x O #2 x + + C #1 x -0.982532 + O #2 x 0.982532 -0.982532 + + + Symmetry 3 + + C #1 y O #2 y + + C #1 y -0.982532 + O #2 y 0.982532 -0.982532 + + + + + C #1 x C #1 y C #1 z O #2 x O #2 y O #2 z + + C #1 x -0.982532 + C #1 y 0.000000 -0.982532 + C #1 z 0.000000 0.000000 -0.340057 + + O #2 x 0.982532 0.000000 0.000000 -0.982532 + O #2 y 0.000000 0.982532 0.000000 0.000000 -0.982532 + O #2 z 0.000000 0.000000 0.340057 0.000000 0.000000 -0.340057 + + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.06500667 -0.16523050 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + + Electronic contributions to static part of dipole moment derivatives + -------------------------------------------------------------------- + + + Total dipole moment derivatives + ------------------------------- + + + Symmetry 1 + Ez + + C #1 z -6.13506738 + O #2 z -7.86493262 + + Symmetry 2 + Ex + + C #1 x -5.92202211 + O #2 x -8.07797789 + + Symmetry 3 + Ey + + C #1 y -5.92202211 + O #2 y -8.07797789 + + + + Ex Ey Ez + + C #1 x -5.922022 0.000000 0.000000 + C #1 y 0.000000 -5.922022 0.000000 + C #1 z 0.000000 0.000000 -6.135067 + + O #2 x -8.077978 0.000000 0.000000 + O #2 y 0.000000 -8.077978 0.000000 + O #2 z 0.000000 0.000000 -7.864933 + + Evaluation of 1e integral derivatives required 0.23 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + C #1 z -13.6482991595 + O #2 z 13.6482991595 + + + C #1 0.0000000000 0.0000000000 -13.6482991595 + O #2 0.0000000000 0.0000000000 13.6482991595 + + + Evaluation of 2e integral derivatives required 0.20 seconds. + + Molecular gradient + ------------------ + + C #1 z 0.0000005272 + O #2 z -0.0000005272 + + + C #1 0.0000000000 0.0000000000 0.0000005272 + O #2 0.0000000000 0.0000000000 -0.0000005272 + + + Molecular gradient norm 0.746E-06 + + Molecular hessian + ----------------- + + + Symmetry 1 + + C #1 z O #2 z + + C #1 z 1.192584 + O #2 z -1.192584 1.192584 + + + Symmetry 2 + + C #1 x O #2 x + + C #1 x 0.000000 + O #2 x -0.000000 0.000000 + + + Symmetry 3 + + C #1 y O #2 y + + C #1 y 0.000000 + O #2 y -0.000000 0.000000 + + + + + C #1 x C #1 y C #1 z O #2 x O #2 y O #2 z + + C #1 x 0.000000 + C #1 y 0.000000 0.000000 + C #1 z 0.000000 0.000000 1.192584 + + O #2 x -0.000000 0.000000 0.000000 0.000000 + O #2 y 0.000000 -0.000000 0.000000 0.000000 0.000000 + O #2 z 0.000000 0.000000 -1.192584 0.000000 0.000000 1.192584 + + + + + Total dipole moment + ------------------- + + au Debye + + z -0.06736418 -0.17122271 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + + Total dipole moment derivatives + ------------------------------- + + + Symmetry 1 + Ez + + C #1 z 0.62524078 + O #2 z -0.62524078 + + Symmetry 2 + Ex + + C #1 x -0.03114363 + O #2 x 0.03114363 + + Symmetry 3 + Ey + + C #1 y -0.03114363 + O #2 y 0.03114363 + + + + Ex Ey Ez + + C #1 x -0.031144 0.000000 0.000000 + C #1 y 0.000000 -0.031144 0.000000 + C #1 z 0.000000 0.000000 0.625241 + + O #2 x 0.031144 0.000000 0.000000 + O #2 y 0.000000 0.031144 0.000000 + O #2 z 0.000000 0.000000 -0.625241 + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.43/ 0.17 seconds. +--executable xvdint finished with status 0 in 0.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000527236295 + 0.000000000000000 0.000000000000000 -0.000000527236295 + + masses used (in AMU) in vibrational analysis: + 12.000000000 15.994914630 + Normal Coordinate Analysis + ---------------------------------------------------------------- + Irreducible Harmonic Infrared Type + Representation Frequency Intensity + ---------------------------------------------------------------- + (cm-1) (km/mol) + ---------------------------------------------------------------- + ---- 0.0000i 0.0000 TRANSLATION + ---- 0.0000i 0.0000 TRANSLATION + ---- 0.0000 0.0000 TRANSLATION + ---- 0.9412 0.1379 ROTATION + ---- 0.9412 0.1379 ROTATION + SG+ 2143.9109 55.5848 VIBRATION + ---------------------------------------------------------------- + + + Normal Coordinates + + SG+ + 2143.91 + VIBRATION + C 0.000 0.0000 0.7559 + O 0.000 0.0000 -0.6547 + Gradient vector in normal coordinate representation + ---------------------------------------------------------- + i W(I) dE/dQ(i) dE/dq dE/dq [dE/dQ(i)]/w(i) + (cm-1) (eV) (relative) + ---------------------------------------------------------- + 6 2143.91 0.0000002014 0.01047 0.00000 -0.0000000000 + ---------------------------------------------------------- + + Normal modes in internal coordinates +--------------------------------------------------------------------------- + 0.000 0.000 0.000 0.941 0.941 +--------------------------------------------------------------------------- +rCO -0.000000 0.000000 0.000000 -0.000000 -0.000000 +--------------------------------------------------------------------------- + + ---------------------------------------------------------------- + Dipole Moment Function + (Normal Coordinate Basis) + ---------------------------------------------------------------- + Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ + ---------------------------------------------------------------- + Q6 SG+ 0.000000 0.000000 0.238784 + ---------------------------------------------------------------- +--------------------------------------------------------------------------- +------------------------------------------------------------ + Parameter (MHz) (CM-1) +------------------------------------------------------------ + + R6 0.000000E+00 0.000000E+00 + R5 -.000000E+00 -.000000E+00 + SI 0.100000E+81 + + A-reduced centrifugal distortion parameters (Ir representation) + + DJ 0.172454E+00 0.575244E-05 + DK 0.172454E+00 0.575244E-05 + DJK -.344908E+00 -.115049E-04 + DELJ 0.172454E+00 0.575244E-05 + DELK 0.172454E+00 0.575244E-05 + DELJK -.344908E+00 -.115049E-04 + delJ -.000000E+00 -.000000E+00 + delK 0.000000E+00 0.000000E+00 + + S-reduced centrifugal distortion parameters (Ir representation) + + DJ 0.172454E+00 0.575244E-05 + DK 0.172454E+00 0.575244E-05 + DJK -.344908E+00 -.115049E-04 + D1 0.000000E+00 0.000000E+00 + D2 0.000000E+00 0.000000E+00 +------------------------------------------------------------ + null vector returned from NORMAL + Rotationally projected vibrational frequencies + 1 0.0000i + 2 0.0000 + 3 0.0000 + 4 0.0000 + 5 0.0000 + 6 2143.9109 + Zero-point energy: 3.0649 kcal/mol = 12.8234 kJ/mol = 1071.955 cm-1 + + Finite temperature thermodynamic corrections: +======================================================= +Temperature Entropy Enthalpy Gibbs Energy + (K) (J/(mol K)) (kJ/mol) (kJ/mol) +======================================================= + 298.15 197.8430 8.6772 -50.3097 + 100.00 166.0496 2.9101 -13.6949 + 200.00 186.2207 5.8201 -31.4240 + 300.00 198.0232 8.7311 -50.6759 + 400.00 206.4241 11.6517 -70.9179 + 500.00 213.0103 14.6041 -91.9010 + 600.00 218.4914 17.6114 -113.4835 + 700.00 223.2313 20.6871 -135.5748 + 800.00 227.4335 23.8349 -158.1119 + 900.00 231.2212 27.0514 -181.0477 + 1000.00 234.6752 30.3302 -204.3450 + 1100.00 237.8522 33.6639 -227.9735 + 1200.00 240.7941 37.0452 -251.9077 + 1300.00 243.5331 40.4675 -276.1256 + 1400.00 246.0953 43.9250 -300.6084 + 1500.00 248.5015 47.4127 -325.3395 + 1600.00 250.7691 50.9265 -350.3041 + 1700.00 252.9130 54.4629 -375.4892 + 1800.00 254.9454 58.0187 -400.8830 + 1900.00 256.8771 61.5916 -426.4749 + 2000.00 258.7174 65.1794 -452.2553 +======================================================= + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.03 seconds. +--executable xjoda finished with status 0 in 0.04 seconds (walltime). + The final electronic energy is -113.054975980122435 a.u. + This computation required 3.32 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Thu 29 May 2025 01:38:38 PM PDT +Total of 3 seconds elapsed for this process. diff --git a/14433/Freq/CO/CO.sh b/14433/Freq/CO/CO.sh new file mode 100644 index 0000000..63393d7 --- /dev/null +++ b/14433/Freq/CO/CO.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=CO.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --output=CO.out +#SBATCH --error=CO.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=CO.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=4 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make CO20250529134306 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir CO20250529134306 +if [ -e CO20250529134306/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd CO20250529134306 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > CO.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp CO.out $JOBPATH/CO.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf CO20250529134306 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Freq/CO/GENBAS b/14433/Freq/CO/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Freq/CO/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 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exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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-0.0419292808 -0.0000000000 + vibration 22 + 0.0802586275 0.0000000000 -0.0000000000 + -0.1329327043 0.0000000000 0.0000000000 + -0.1329327043 -0.0000000000 0.0000000000 + -0.0450342290 -0.0000000000 -0.0533487452 + -0.0450342290 -0.0000000000 0.0533487452 + 0.0332474631 -0.0000000000 -0.0000000000 + 0.0332474631 0.0000000000 -0.0000000000 + -0.0400638542 0.0000000000 0.0192894139 + -0.0400638542 0.0000000000 -0.0192894139 + vibration 23 + -0.0000000000 0.0841676380 -0.0000000000 + 0.0000000000 -0.0615913928 0.0027853902 + -0.0000000000 -0.0615913928 -0.0027853902 + -0.0000000000 -0.1245527179 0.0000000000 + -0.0000000000 -0.1245527179 -0.0000000000 + -0.0000000000 -0.0427397821 0.0362645575 + 0.0000000000 -0.0427397821 -0.0362645575 + -0.0000000000 0.0352232316 0.0000000000 + -0.0000000000 0.0352232316 0.0000000000 + vibration 24 + 0.0009927383 -0.0000000000 -0.0000000000 + -0.0014735851 -0.0000000000 0.0000000000 + -0.0014735851 0.0000000000 0.0000000000 + -0.1536921467 -0.0000000000 0.0157156683 + -0.1536921467 -0.0000000000 -0.0157156683 + -0.0001794117 0.0000000000 -0.0000000000 + -0.0001794117 -0.0000000000 -0.0000000000 + 0.1148548839 0.0000000000 -0.0125706631 + 0.1148548839 0.0000000000 0.0125706631 + vibration 25 + 0.0000000000 0.0000000000 0.0017332645 + -0.0000000000 0.1177040126 -0.0758784700 + -0.0000000000 -0.1177040126 -0.0758784700 + 0.0749278834 0.0000000000 -0.0077124117 + -0.0749278834 0.0000000000 -0.0077124117 + -0.0000000000 -0.0808461820 0.0540404255 + -0.0000000000 0.0808461820 0.0540404255 + -0.0528797105 -0.0000000000 0.0056420165 + 0.0528797105 0.0000000000 0.0056420165 + vibration 26 + 0.0000000000 0.0019994787 -0.0000000000 + 0.0000000000 -0.1303831438 0.0881542518 + 0.0000000000 -0.1303831438 -0.0881542518 + -0.0000000000 0.0023266365 0.0000000000 + -0.0000000000 0.0023266365 -0.0000000000 + 0.0000000000 0.0929225660 -0.0634826915 + -0.0000000000 0.0929225660 0.0634826915 + 0.0000000000 -0.0003457829 -0.0000000000 + 0.0000000000 -0.0003457829 -0.0000000000 + vibration 27 + -0.0000000000 0.0000000000 0.0014625307 + 0.0000000000 0.0627016933 -0.0427809458 + 0.0000000000 -0.0627016933 -0.0427809458 + -0.1385824786 0.0000000000 0.0138627190 + 0.1385824786 0.0000000000 0.0138627190 + 0.0000000000 -0.0433422105 0.0297097635 + 0.0000000000 0.0433422105 0.0297097635 + 0.0975088741 0.0000000000 -0.0105714666 + -0.0975088741 -0.0000000000 -0.0105714666 diff --git a/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.out b/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.out new file mode 100644 index 0000000..a581238 --- /dev/null +++ b/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.out @@ -0,0 +1,26762 @@ + --invoking executable-- +/opt/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 + + node017 + Fri 22 Aug 2025 02:56:15 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Frequencies on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1 2 AC1 +C 1 RC1 2 AC1 3 D180 +C 1 RC2 2 AC2 4 D90 +C 1 RC2 2 AC2 3 D90 +O 1 RO1 2 AO1 4 D180 +O 1 RO1 2 AO1 3 D180 +O 1 RO2 2 AO2 6 D180 +O 1 RO2 2 AO2 5 D180 + +RDX = 1.250000000000000 +RC1 = 1.796531837200652 +AC1 = 62.967084421993704 +D180 = 180.000000000000000 +RC2 = 1.844668964555377 +AC2 = 94.781323874756225 +D90 = 90.000000000000000 +RO1 = 2.954078059804977 +AO1 = 60.109806498876146 +RO2 = 2.998901217676232 +AO2 = 95.400825489038212 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + VIB = ANALYTIC + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + CPHF_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 500 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL SECOND [ 2] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM ON [ 1] *** + 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 ANALYTIC [ 1] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 10 entries found in Z-matrix + Job Title : Frequencies on FeCO4 (C2v), S0 + There are 11 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + FE + X 1 RDX + C 1 RC1 2 AC1 + C 1 RC1 2 AC1 3 D180 + C 1 RC2 2 AC2 4 D90 + C 1 RC2 2 AC2 3 D90 + O 1 RO1 2 AO1 4 D180 + O 1 RO1 2 AO1 3 D180 + O 1 RO2 2 AO2 6 D180 + O 1 RO2 2 AO2 5 D180 + *Initial values for internal coordinates* + Name Value + RDX 1.2500000000 + RC1 1.7965318372 + AC1 62.9670844220 + D180 180.0000000000 + RC2 1.8446689646 + AC2 94.7813238748 + D90 90.0000000000 + RO1 2.9540780598 + AO1 60.1098064989 + RO2 2.9989012177 + AO2 95.4008254890 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264415902 0.0385452140 0.0492349292 + Rotational constants (in MHz): + 792.6990441052 1155.5566056403 1476.0262509093 +******************************************************************************** + The full molecular point group is C2v . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 580.683711901688412 a.u. + *There are 8 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 8 parameters can have non-zero + derivatives within the totally symmetric subspace: + AO1 [17] RC2 [10] RC1 [ 4] AC2 [11] AC1 [ 5] AO2 [20] + RO2 [19] RO1 [16] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + AO1 [17] RC2 [10] RC1 [ 4] AC2 [11] AC1 [ 5] AO2 [20] + RO2 [19] RO1 [16] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.60738519 + X 0 0.00000000 0.00000000 1.75477296 + C 6 -0.00000000 -3.02404010 0.93562913 + C 6 0.00000000 3.02404010 0.93562913 + C 6 3.47378915 -0.00000000 -0.89794715 + C 6 -3.47378915 0.00000000 -0.89794715 + O 8 -0.00000000 -4.83984033 2.17454427 + O 8 0.00000000 4.83984033 2.17454427 + O 8 5.64194468 -0.00000000 -1.14078800 + O 8 -5.64194468 0.00000000 -1.14078800 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79653 1.65792 0.00000 + C [ 4] 1.79653 1.65792 3.20051 0.00000 + C [ 5] 1.84467 2.31294 2.62325 2.62325 0.00000 + C [ 6] 1.84467 2.31294 2.62325 2.62325 3.67650 + O [ 7] 2.95408 2.57075 1.16323 4.21271 3.54712 + O [ 8] 2.95408 2.57075 4.21271 1.16323 3.54712 + O [ 9] 2.99890 3.35583 3.56116 3.56116 1.15451 + O [10] 2.99890 3.35583 3.56116 3.56116 4.82555 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.54712 0.00000 + O [ 8] 3.54712 5.12227 0.00000 + O [ 9] 4.82555 4.30709 4.30709 0.00000 + O [10] 1.15451 4.30709 4.30709 5.97118 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0492349292 0.0385452140 0.0264415902 + Rotational constants (in MHz): + 1476.0262509093 1155.5566056403 792.6990441052 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.19/ 1.28 seconds. +--executable xjoda finished with status 0 in 1.32 seconds (walltime). + --invoking executable-- +/opt/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) *** +Frequencies on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.607385193372269 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 -0.000000000000001 -3.024040096938459 0.935629126047465 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.6000000000000001E-004 + +Running with 32 threads/proc + + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 5.641944675049642 -0.000000000000001 -1.140787999912020 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 580.6837119017 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.62/ 0.05 SECONDS. + @TWOEL-I, 2091586 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 7180752 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 3768299 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 4984802 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 18025439. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 37.62/ 10.75 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 38.29/ 10.81 seconds. +--executable xvmol finished with status 0 in 10.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 59 + 2 38 + 3 38 + 4 20 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 979721 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 7 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 19 9 10 3 + Beta population by irrep: 19 9 10 3 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest 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-1713.205419696741956 0.1050390885D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 101 -1713.205419696767422 0.2697142509D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 102 -1713.205419696744229 0.4829141531D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 103 -1713.205419696752870 0.3100257828D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 104 -1713.205419696760146 0.1790699256D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 105 -1713.205419696746958 0.5307629891D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 106 -1713.205419696749232 0.3343920696D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 107 -1713.205419696750141 0.2141864464D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000313 + E(SCF)= -1713.205419696750596 0.5466516129D-10 + + + Final occupancies: + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 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 9 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3267581221 -7111.0626079399 A1 A1 (1) + 2 2 -31.8891953185 -867.7491201279 A1 A1 (1) + 3 60 -27.3812107551 -745.0806238127 B1 B1 (2) + 4 98 -27.3686470012 -744.7387466878 B2 B2 (3) + 5 3 -27.3582130983 -744.4548257570 A1 A1 (1) + 6 61 -20.6849899237 -562.8671914378 E B1 (2) + 7 4 -20.6849887481 -562.8671594497 E A1 (1) + 8 99 -20.6502524049 -561.9219354968 E B2 (3) + 9 5 -20.6502516452 -561.9219148248 E A1 (1) + 10 62 -11.4044222423 -310.3301060900 E B1 (2) + 11 6 -11.4044200111 -310.3300453773 E A1 (1) + 12 100 -11.3822729836 -309.7273941207 E B2 (3) + 13 7 -11.3822707123 -309.7273323146 E A1 (1) + 14 8 -4.0766625402 -110.9316273733 A1 A1 (1) + 15 63 -2.6718581511 -72.7049565412 B1 B1 (2) + 16 101 -2.6628077385 -72.4586822931 B2 B2 (3) + 17 9 -2.6449320577 -71.9722602892 A1 A1 (1) + 18 10 -1.5224609772 -41.4282693624 A1 A1 (1) + 19 64 -1.5224080296 -41.4268285860 B1 B1 (2) + 20 11 -1.4868653339 -40.4596626644 A1 A1 (1) + 21 102 -1.4867439255 -40.4563589741 B2 B2 (3) + 22 12 -0.8426739841 -22.9303248638 A1 A1 (1) + 23 65 -0.8216969703 -22.3595112978 B1 B1 (2) + 24 13 -0.7975513054 -21.7024743532 A1 A1 (1) + 25 103 -0.7948941694 -21.6301700053 B2 B2 (3) + 26 14 -0.7065505707 -19.2262184708 A1 A1 (1) + 27 136 -0.6600667351 -17.9613289972 A2 A2 (4) + 28 104 -0.6564734224 -17.8635499893 B2 B2 (3) + 29 66 -0.6522139262 -17.7476432060 B1 B1 (2) + 30 67 -0.6456858926 -17.5700063787 B1 B1 (2) + 31 15 -0.6449276340 -17.5493731146 A1 A1 (1) + 32 16 -0.6235085339 -16.9665297688 A1 A1 (1) + 33 105 -0.6234394142 -16.9646489251 B2 B2 (3) + 34 137 -0.6151794458 -16.7398837597 A2 A2 (4) + 35 106 -0.6088912189 -16.5687724051 B2 B2 (3) + 36 17 -0.5980185350 -16.2729116350 A1 A1 (1) + 37 68 -0.5975235247 -16.2594417206 B1 B1 (2) + 38 138 -0.4303478277 -11.7103597344 A2 A2 (4) + 39 69 -0.4277289841 -11.6390973780 B1 B1 (2) + 40 18 -0.3575743006 -9.7300913867 A1 A1 (1) + 41 107 -0.3159716716 -8.5980263003 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0100340081 0.2730392422 A1 A1 (1) + 43 20 0.0870169978 2.3678528902 A1 A1 (1) + 44 70 0.1077536549 2.9321260158 B1 B1 (2) + 45 108 0.1108061775 3.0151893782 B2 B2 (3) + 46 139 0.1136698215 3.0931130926 A2 A2 (4) + 47 21 0.1281612100 3.4874438228 A1 A1 (1) + 48 71 0.1313646930 3.5746150254 B1 B1 (2) + 49 109 0.1339589450 3.6452082123 B2 B2 (3) + 50 22 0.1557608738 4.2384688557 A1 A1 (1) + 51 72 0.1723661464 4.6903212952 B1 B1 (2) + 52 110 0.1829361557 4.9779458706 B2 B2 (3) + 53 140 0.2159534910 5.8763932412 A2 A2 (4) + 54 23 0.2711696266 7.3789006762 A1 A1 (1) + 55 24 0.2991686723 8.1407934446 A1 A1 (1) + 56 111 0.3024892950 8.2311521812 B2 B2 (3) + 57 25 0.4025610958 10.9542443208 A1 A1 (1) + 58 73 0.4261866552 11.5971284740 B1 B1 (2) + 59 26 0.4732726317 12.8784030343 A1 A1 (1) + 60 74 0.4884054712 13.2901885302 B1 B1 (2) + 61 141 0.4951435589 13.4735412181 A2 A2 (4) + 62 112 0.5037977777 13.7090344855 B2 B2 (3) + 63 27 0.5142714719 13.9940381941 A1 A1 (1) + 64 28 0.5466855662 14.8760705417 A1 A1 (1) + 65 75 0.5659081070 15.3991424691 B1 B1 (2) + 66 29 0.6602287386 17.9657373384 A1 A1 (1) + 67 113 0.6857696947 18.6607420860 B2 B2 (3) + 68 142 0.7203697143 19.6022564844 A2 A2 (4) + 69 114 0.7435554890 20.2331734895 B2 B2 (3) + 70 76 0.7469756670 20.3262412650 B1 B1 (2) + 71 30 0.7533362505 20.4993215421 A1 A1 (1) + 72 115 0.7801251084 21.2282834246 B2 B2 (3) + 73 77 0.8371284799 22.7794240229 B1 B1 (2) + 74 31 0.8429018993 22.9365267507 A1 A1 (1) + 75 143 0.8740830136 23.7850080062 A2 A2 (4) + 76 32 0.8765936250 23.8533252154 A1 A1 (1) + 77 78 0.8849350137 24.0803059428 B1 B1 (2) + 78 116 0.9162197667 24.9316073497 B2 B2 (3) + 79 33 0.9417320198 25.6258310515 A1 A1 (1) + 80 34 0.9946376584 27.0654666670 A1 A1 (1) + 81 79 1.0139359459 27.5905997667 B1 B1 (2) + 82 35 1.0229351371 27.8354802095 A1 A1 (1) + 83 117 1.0303177369 28.0363709619 B2 B2 (3) + 84 36 1.1170646434 30.3968742941 A1 A1 (1) + 85 118 1.2361197053 33.6365272296 B2 B2 (3) + 86 144 1.2447551249 33.8715089440 A2 A2 (4) + 87 80 1.2512784124 34.0490166189 B1 B1 (2) + 88 81 1.2584168566 34.2432635623 B1 B1 (2) + 89 145 1.2629152367 34.3656707084 A2 A2 (4) + 90 37 1.2659579918 34.4484682822 A1 A1 (1) + 91 119 1.2812579584 34.8648015393 B2 B2 (3) + 92 38 1.2838245339 34.9346416112 A1 A1 (1) + 93 82 1.2967835718 35.2872749604 B1 B1 (2) + 94 120 1.3141234609 35.7591173283 B2 B2 (3) + 95 146 1.3442133827 36.5779057277 A2 A2 (4) + 96 39 1.3618752940 37.0585107669 A1 A1 (1) + 97 147 1.3744222539 37.3999309033 A2 A2 (4) + 98 121 1.3775498321 37.4850366329 B2 B2 (3) + 99 40 1.3819809351 37.6056130778 A1 A1 (1) + 100 83 1.3837678491 37.6542374797 B1 B1 (2) + 101 122 1.4413097427 39.2200320071 B2 B2 (3) + 102 148 1.4584282434 39.6858500926 A2 A2 (4) + 103 41 1.4727791171 40.0763572195 A1 A1 (1) + 104 84 1.4780022036 40.2184846278 B1 B1 (2) + 105 85 1.4942870105 40.6616167516 B1 B1 (2) + 106 123 1.5281987582 41.5844023206 B2 B2 (3) + 107 42 1.5306584954 41.6513351737 A1 A1 (1) + 108 86 1.6157323027 43.9663111608 B1 B1 (2) + 109 124 1.6166787985 43.9920666200 B2 B2 (3) + 110 43 1.6717053352 45.4894148080 A1 A1 (1) + 111 149 1.6859145757 45.8760678999 A2 A2 (4) + 112 125 1.7258421989 46.9625537629 B2 B2 (3) + 113 87 1.7443594780 47.4664345445 B1 B1 (2) + 114 44 1.7737951690 48.2674204170 A1 A1 (1) + 115 45 1.8998848973 51.6984963569 A1 A1 (1) + 116 46 2.1054940711 57.2934064143 A1 A1 (1) + 117 88 2.1195889791 57.6769483596 B1 B1 (2) + 118 47 2.1265117208 57.8653257385 A1 A1 (1) + 119 126 2.1448360365 58.3639557202 B2 B2 (3) + 120 89 2.2198724280 60.4057997383 B1 B1 (2) + 121 48 2.2549900260 61.3613981614 A1 A1 (1) + 122 150 2.3518429102 63.9968991266 A2 A2 (4) + 123 49 2.4760211374 67.3759604764 A1 A1 (1) + 124 127 2.4849712981 67.6195067307 B2 B2 (3) + 125 90 2.8406663350 77.2984607545 B1 B1 (2) + 126 91 2.9210150767 79.4848611697 B1 B1 (2) + 127 128 2.9221468125 79.5156572647 B2 B2 (3) + 128 50 2.9227561507 79.5322382005 A1 A1 (1) + 129 151 2.9234498803 79.5511155423 A2 A2 (4) + 130 152 2.9473205704 80.2006700433 A2 A2 (4) + 131 129 2.9486366027 80.2364811042 B2 B2 (3) + 132 92 2.9526717707 80.3462836065 B1 B1 (2) + 133 51 2.9566285040 80.4539517941 A1 A1 (1) + 134 52 2.9844716389 81.2116020118 A1 A1 (1) + 135 130 3.0151503202 82.0464113715 B2 B2 (3) + 136 53 3.2609835134 88.7358726448 A1 A1 (1) + 137 131 3.2863583729 89.4263576760 B2 B2 (3) + 138 153 3.3263266660 90.5139502216 A2 A2 (4) + 139 93 3.3452697116 91.0294166984 B1 B1 (2) + 140 94 3.4864078828 94.8699815886 B1 B1 (2) + 141 54 3.5116249229 95.5561721329 A1 A1 (1) + 142 154 3.5182377585 95.7361165383 A2 A2 (4) + 143 132 3.5276581918 95.9924595605 B2 B2 (3) + 144 55 3.5512308833 96.6339051074 A1 A1 (1) + 145 95 3.6899564808 100.4088205279 B1 B1 (2) + 146 155 3.7941144908 103.2431040740 A2 A2 (4) + 147 56 3.8188591773 103.9164412239 A1 A1 (1) + 148 96 3.8496288323 104.7537261032 B1 B1 (2) + 149 57 3.8687236787 105.2733232903 A1 A1 (1) + 150 133 3.8696503758 105.2985400009 B2 B2 (3) + 151 134 3.9327327006 107.0150973248 B2 B2 (3) + 152 58 4.0559476929 110.3679477210 A1 A1 (1) + 153 135 4.2681507723 116.1422870734 B2 B2 (3) + 154 59 4.4426848083 120.8915996435 A1 A1 (1) + 155 97 4.4513175976 121.1265097834 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 14.33/ 10.24 seconds. +--executable xvscf finished with status 0 in 10.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Frozen-core orbitals requested within analytic derivative calculation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 2091586 AO integrals were read. + 2139312 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 3768299 AO integrals were read. + 3855141 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7180752 AO integrals were read. + 7347246 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 4984802 AO integrals were read. + 5111760 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3267581 1 79 3.8188592 1 + 2 -31.8891953 1 80 3.8687237 1 + 3 -27.3582131 1 81 4.0559477 1 + 4 -20.6849887 1 82 4.4426848 1 + 5 -20.6502516 1 83 0.1077537 2 + 6 -11.4044200 1 84 0.1313647 2 + 7 -11.3822707 1 85 0.1723661 2 + 8 -4.0766625 1 86 0.4261867 2 + 9 -2.6449321 1 87 0.4884055 2 + 10 -1.5224610 1 88 0.5659081 2 + 11 -1.4868653 1 89 0.7469757 2 + 12 -0.8426740 1 90 0.8371285 2 + 13 -0.7975513 1 91 0.8849350 2 + 14 -0.7065506 1 92 1.0139359 2 + 15 -0.6449276 1 93 1.2512784 2 + 16 -0.6235085 1 94 1.2584169 2 + 17 -0.5980185 1 95 1.2967836 2 + 18 -0.3575743 1 96 1.3837678 2 + 19 -27.3812108 2 97 1.4780022 2 + 20 -20.6849899 2 98 1.4942870 2 + 21 -11.4044222 2 99 1.6157323 2 + 22 -2.6718582 2 100 1.7443595 2 + 23 -1.5224080 2 101 2.1195890 2 + 24 -0.8216970 2 102 2.2198724 2 + 25 -0.6522139 2 103 2.8406663 2 + 26 -0.6456859 2 104 2.9210151 2 + 27 -0.5975235 2 105 2.9526718 2 + 28 -0.4277290 2 106 3.3452697 2 + 29 -27.3686470 3 107 3.4864079 2 + 30 -20.6502524 3 108 3.6899565 2 + 31 -11.3822730 3 109 3.8496288 2 + 32 -2.6628077 3 110 4.4513176 2 + 33 -1.4867439 3 111 0.1108062 3 + 34 -0.7948942 3 112 0.1339589 3 + 35 -0.6564734 3 113 0.1829362 3 + 36 -0.6234394 3 114 0.3024893 3 + 37 -0.6088912 3 115 0.5037978 3 + 38 -0.3159717 3 116 0.6857697 3 + 39 -0.6600667 4 117 0.7435555 3 + 40 -0.6151794 4 118 0.7801251 3 + 41 -0.4303478 4 119 0.9162198 3 + 42 0.0100340 1 120 1.0303177 3 + 43 0.0870170 1 121 1.2361197 3 + 44 0.1281612 1 122 1.2812580 3 + 45 0.1557609 1 123 1.3141235 3 + 46 0.2711696 1 124 1.3775498 3 + 47 0.2991687 1 125 1.4413097 3 + 48 0.4025611 1 126 1.5281988 3 + 49 0.4732726 1 127 1.6166788 3 + 50 0.5142715 1 128 1.7258422 3 + 51 0.5466856 1 129 2.1448360 3 + 52 0.6602287 1 130 2.4849713 3 + 53 0.7533363 1 131 2.9221468 3 + 54 0.8429019 1 132 2.9486366 3 + 55 0.8765936 1 133 3.0151503 3 + 56 0.9417320 1 134 3.2863584 3 + 57 0.9946377 1 135 3.5276582 3 + 58 1.0229351 1 136 3.8696504 3 + 59 1.1170646 1 137 3.9327327 3 + 60 1.2659580 1 138 4.2681508 3 + 61 1.2838245 1 139 0.1136698 4 + 62 1.3618753 1 140 0.2159535 4 + 63 1.3819809 1 141 0.4951436 4 + 64 1.4727791 1 142 0.7203697 4 + 65 1.5306585 1 143 0.8740830 4 + 66 1.6717053 1 144 1.2447551 4 + 67 1.7737952 1 145 1.2629152 4 + 68 1.8998849 1 146 1.3442134 4 + 69 2.1054941 1 147 1.3744223 4 + 70 2.1265117 1 148 1.4584282 4 + 71 2.2549900 1 149 1.6859146 4 + 72 2.4760211 1 150 2.3518429 4 + 73 2.9227562 1 151 2.9234499 4 + 74 2.9566285 1 152 2.9473206 4 + 75 2.9844716 1 153 3.3263267 4 + 76 3.2609835 1 154 3.5182378 4 + 77 3.5116249 1 155 3.7941145 4 + 78 3.5512309 1 +------------------------------------------------------------------------ + -261.32675812211477 -31.889195318451378 -27.358213098308845 -20.684988748116915 -20.650251645228725 -11.404420011122346 -11.382270712285532 -4.0766625401801511 -2.6449320577064741 -1.5224609772112572 -1.4868653338806341 -0.84267398414447670 -0.79755130542750885 -0.70655057069827010 -0.64492763402216735 -0.62350853388772498 -0.59801853495490065 -0.35757430056480677 -27.381210755079259 -20.684989923657490 -11.404422242273801 -2.6718581511444075 -1.5224080296475497 -0.82169697031203071 -0.65221392624939156 -0.64568589256949471 -0.59752352468113379 -0.42772898411508820 -27.368647001159950 -20.650252404909548 -11.382272983618535 -2.6628077385102813 -1.4867439254885346 -0.79489416937706714 -0.65647342241692341 -0.62343941415017579 -0.60889121885251907 -0.31597167163290013 -0.66006673505442637 -0.61517944580945827 -0.43034782768097962 1.0034008129295962E-002 8.7016997828530174E-002 0.12816121001893752 0.15576087380015677 0.27116962661401339 0.29916867234968919 0.40256109583813532 0.47327263171326461 0.51427147191885358 0.54668556622125219 0.66022873862565012 0.75333625052313735 0.84290189930823800 0.87659362498134663 0.94173201982327392 0.99463765840696328 1.0229351371200617 1.1170646433967000 1.2659579917639316 1.2838245339353771 1.3618752939598684 1.3819809351481678 1.4727791171219715 1.5306584954333347 1.6717053352014311 1.7737951690110456 1.8998848973217308 2.1054940710713046 2.1265117207702615 2.2549900260267690 2.4760211374033698 2.9227561506649646 2.9566285040128677 2.9844716388734067 3.2609835134215692 3.5116249228579033 3.5512308833006241 3.8188591772906477 3.8687236787202659 4.0559476928692613 4.4426848082821460 0.10775365488513211 0.13136469296184280 0.17236614641267572 0.42618665517846599 0.48840547115310934 0.56590810701248362 0.74697566699172069 0.83712847994646566 0.88493501373558570 1.0139359458898420 1.2512784123628071 1.2584168566105487 1.2967835718489136 1.3837678491466141 1.4780022035838072 1.4942870104726949 1.6157323027111747 1.7443594780462430 2.1195889790594178 2.2198724280345137 2.8406663350487862 2.9210150767158458 2.9526717706845726 3.3452697115864325 3.4864078828339418 3.6899564807836396 3.8496288322915797 4.4513175975971251 0.11080617747028240 0.13395894500337016 0.18293615570343602 0.30248929502211636 0.50379777771780410 0.68576969467745508 0.74355548896950030 0.78012510839750904 0.91621976667668992 1.0303177368757963 1.2361197053140249 1.2812579583608799 1.3141234608558343 1.3775498320629933 1.4413097427132009 1.5281987581948124 1.6166787984778075 1.7258421989262145 2.1448360365317867 2.4849712981024270 2.9221468124516257 2.9486366027311379 3.0151503201954450 3.2863583729448673 3.5276581917743206 3.8696503758397132 3.9327327005667452 4.2681507722741818 0.11366982145354977 0.21595349103743527 0.49514355885610101 0.72036971425560226 0.87408301358880425 1.2447551249448332 1.2629152367309013 1.3442133826858080 1.3744222538622708 1.4584282434031313 1.6859145757315961 2.3518429102208005 2.9234498802554461 2.9473205703783911 3.3263266659795705 3.5182377584788425 3.7941144908489348 + @CHECKOUT-I, Total execution time (CPU/WALL): 38.45/ 4.89 seconds. +--executable xvtran finished with status 0 in 4.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 5404472 + PPPH 7721647 + PPHH 2765522 + PHPH 1434216 + PHHH 1030029 + HHHH 97573 + + TOTAL 18453459 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.205419696751 a.u. + E2(AA) = -0.283716543115 a.u. + E2(AB) = -1.242384230202 a.u. + E2(TOT) = -1.809817316432 a.u. + Total MP2 energy = -1715.015237013182 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 41 41 139 139]-0.09122 [ 38 38 113 113]-0.06815 [ 41 38 139 113]-0.06686 +[ 38 41 113 139]-0.06686 [ 41 28 139 84] 0.06613 [ 28 41 84 139] 0.06613 +[ 28 28 84 84]-0.06216 [ 41 18 139 45]-0.05713 [ 18 41 45 139]-0.05713 +[ 18 18 45 45]-0.05525 [ 38 18 113 45]-0.05505 [ 18 38 45 113]-0.05505 +[ 38 28 113 84] 0.05394 [ 28 38 84 113] 0.05394 [ 28 18 84 45] 0.04732 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5526370 symmetry allowed elements): 0.7003336846. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 12.15/ 2.24 seconds. +--executable xintprc finished with status 0 in 2.28 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.809817316432 a.u. + The total correlation energy is -1.394010357500 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13193462E+00. + Largest element of DIIS residual : 0.13193462E+00. + The total correlation energy is -1.782997073600 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17400834E+00. + Largest element of DIIS residual : 0.34522499E-01. + The total correlation energy is -1.618683664549 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.46830266E-01. + Largest element of DIIS residual : 0.15021029E-01. + The total correlation energy is -1.618221124530 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15176225E-01. + Largest element of DIIS residual : 0.82288372E-02. + The total correlation energy is -1.643468787508 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.50696743E-02. + Largest element of DIIS residual : 0.43693245E-02. + The total correlation energy is -1.644048935937 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36126470E-02. + Largest element of DIIS residual : 0.23011305E-02. + The total correlation energy is -1.643555138569 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.29387293E-02. + Largest element of DIIS residual : 0.15372918E-02. + The total correlation energy is -1.644630423169 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.85117992E-03. + Largest element of DIIS residual : -0.58410278E-03. + The total correlation energy is -1.644710792718 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.60601475E-03. + Largest element of DIIS residual : -0.44869250E-03. + The total correlation energy is -1.644438277441 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.40733464E-03. + Largest element of DIIS residual : -0.34319211E-03. + The total correlation energy is -1.644573785034 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.27745032E-03. + Largest element of DIIS residual : -0.26618824E-03. + The total correlation energy is -1.644538744858 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.20995110E-03. + Largest element of DIIS residual : -0.14394459E-03. + The total correlation energy is -1.644517024987 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14931287E-03. + Largest element of DIIS residual : -0.10377893E-03. + The total correlation energy is -1.644551235141 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.12847480E-03. + Largest element of DIIS residual : -0.68879112E-04. + The total correlation energy is -1.644544421288 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.48459586E-04. + Largest element of DIIS residual : -0.36231694E-04. + The total correlation energy is -1.644534114199 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.72936161E-04. + Largest element of DIIS residual : -0.38652308E-04. + The total correlation energy is -1.644547541659 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.63550365E-04. + Largest element of DIIS residual : -0.33446033E-04. + The total correlation energy is -1.644540780672 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.49261566E-04. + Largest element of DIIS residual : -0.28539830E-04. + The total correlation energy is -1.644542286254 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.41178748E-04. + Largest element of DIIS residual : -0.12778989E-04. + The total correlation energy is -1.644541901444 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.26514679E-04. + Largest element of DIIS residual : -0.10901335E-04. + The total correlation energy is -1.644540521632 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.34523009E-05. + Largest element of DIIS residual : -0.39166649E-05. + The total correlation energy is -1.644539525210 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.90418651E-05. + Largest element of DIIS residual : -0.32013580E-05. + The total correlation energy is -1.644541367947 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.24889514E-05. + Largest element of DIIS residual : 0.11183463E-05. + The total correlation energy is -1.644539893344 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.20900019E-05. + Largest element of DIIS residual : 0.16031516E-05. + The total correlation energy is -1.644540615050 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.67698811E-06. + Largest element of DIIS residual : 0.43172337E-06. + The total correlation energy is -1.644540578033 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.85608260E-06. + Largest element of DIIS residual : -0.33791448E-06. + The total correlation energy is -1.644540791217 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.27409013E-06. + Largest element of DIIS residual : -0.21410425E-06. + The total correlation energy is -1.644540826862 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.20667936E-06. + Largest element of DIIS residual : -0.18952479E-06. + The total correlation energy is -1.644540936303 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.13106362E-06. + Largest element of DIIS residual : -0.14285366E-06. + The total correlation energy is -1.644540882942 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.12017731E-06. + Largest element of DIIS residual : -0.61694128E-07. + The total correlation energy is -1.644540937601 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.63128791E-07. + Largest element of DIIS residual : -0.51035057E-07. + The total correlation energy is -1.644540919780 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.43597331E-07. + Largest element of DIIS residual : -0.28882087E-07. + The total correlation energy is -1.644540928119 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.37605503E-07. + Largest element of DIIS residual : -0.26839868E-07. + The total correlation energy is -1.644540923807 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : -0.25296716E-07. + Largest element of DIIS residual : -0.17044623E-07. + The total correlation energy is -1.644540924576 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.26199392E-07. + Largest element of DIIS residual : -0.18030283E-07. + The total correlation energy is -1.644540918293 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.14750190E-07. + Largest element of DIIS residual : -0.13896657E-07. + The total correlation energy is -1.644540922196 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : -0.16590144E-07. + Largest element of DIIS residual : -0.79244564E-08. + The total correlation energy is -1.644540919909 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : 0.47691744E-08. + Largest element of DIIS residual : 0.31784174E-08. + Amplitude equations converged in 38iterations. + The total correlation energy is -1.644540920529 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 28 84 ] 0.11161 [ 17 46 ] 0.09803 [ 17 48 ]-0.07822 +[ 41 139 ]-0.07750 [ 17 47 ]-0.07362 [ 18 45 ]-0.06308 +[ 39 139 ]-0.05613 [ 18 42 ] 0.05442 [ 17 51 ] 0.04873 +[ 25 84 ]-0.04814 [ 18 46 ]-0.04627 [ 16 45 ] 0.04501 +[ 17 42 ] 0.04231 [ 35 112 ]-0.04122 [ 40 140 ]-0.04070 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1349 symmetry allowed elements): 0.3039109687. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 41 41 139 139]-0.06802 [ 28 28 84 84]-0.05017 [ 38 38 113 113]-0.04382 +[ 18 18 45 45]-0.04202 [ 41 28 139 84] 0.04194 [ 28 41 84 139] 0.04194 +[ 41 38 139 113]-0.03712 [ 38 41 113 139]-0.03712 [ 38 18 113 45]-0.03401 +[ 18 38 45 113]-0.03401 [ 18 18 45 42] 0.03265 [ 18 18 42 45] 0.03265 +[ 18 18 42 42]-0.03237 [ 41 18 139 45]-0.03164 [ 18 41 45 139]-0.03164 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5526370 symmetry allowed elements): 0.6815632678. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.809817316432 -1715.015237013182 DIIS + 1 -1.394010357500 -1714.599430054250 DIIS + 2 -1.782997073600 -1714.988416770351 DIIS + 3 -1.618683664549 -1714.824103361300 DIIS + 4 -1.618221124530 -1714.823640821281 DIIS + 5 -1.643468787508 -1714.848888484259 DIIS + 6 -1.644048935937 -1714.849468632688 DIIS + 7 -1.643555138569 -1714.848974835319 DIIS + 8 -1.644630423169 -1714.850050119919 DIIS + 9 -1.644710792718 -1714.850130489468 DIIS + 10 -1.644438277441 -1714.849857974192 DIIS + 11 -1.644573785034 -1714.849993481784 DIIS + 12 -1.644538744858 -1714.849958441609 DIIS + 13 -1.644517024987 -1714.849936721738 DIIS + 14 -1.644551235141 -1714.849970931891 DIIS + 15 -1.644544421288 -1714.849964118038 DIIS + 16 -1.644534114199 -1714.849953810949 DIIS + 17 -1.644547541659 -1714.849967238410 DIIS + 18 -1.644540780672 -1714.849960477423 DIIS + 19 -1.644542286254 -1714.849961983005 DIIS + 20 -1.644541901444 -1714.849961598195 DIIS + 21 -1.644540521632 -1714.849960218383 DIIS + 22 -1.644539525210 -1714.849959221961 DIIS + 23 -1.644541367947 -1714.849961064698 DIIS + 24 -1.644539893344 -1714.849959590094 DIIS + 25 -1.644540615050 -1714.849960311801 DIIS + 26 -1.644540578033 -1714.849960274783 DIIS + 27 -1.644540791217 -1714.849960487968 DIIS + 28 -1.644540826862 -1714.849960523613 DIIS + 29 -1.644540936303 -1714.849960633054 DIIS + 30 -1.644540882942 -1714.849960579692 DIIS + 31 -1.644540937601 -1714.849960634351 DIIS + 32 -1.644540919780 -1714.849960616531 DIIS + 33 -1.644540928119 -1714.849960624870 DIIS + 34 -1.644540923807 -1714.849960620558 DIIS + 35 -1.644540924576 -1714.849960621327 DIIS + 36 -1.644540918293 -1714.849960615044 DIIS + 37 -1.644540922196 -1714.849960618946 DIIS + 38 -1.644540920529 -1714.849960617280 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.849960617280 + E(CCSD + T(CCSD)) = -1714.992621535740 + E(CCSD(T)) = -1714.953300710074 + @CHECKOUT-I, Total execution time (CPU/WALL): 66575.21/ 2111.34 seconds. +--executable xvcc finished with status 0 in 2111.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.99757615E-01. + Largest element of DIIS residual : -0.99757615E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.10334274E+00. + Largest element of DIIS residual : -0.12507927E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.18708528E-01. + Largest element of DIIS residual : -0.11150489E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.84767126E-02. + Largest element of DIIS residual : -0.56097340E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.79926167E-02. + Largest element of DIIS residual : -0.68033591E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.50837591E-02. + Largest element of DIIS residual : -0.35860874E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.47333326E-02. + Largest element of DIIS residual : -0.29560296E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.25436717E-02. + Largest element of DIIS residual : -0.15169605E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.17942445E-02. + Largest element of DIIS residual : -0.95029049E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.86988754E-03. + Largest element of DIIS residual : -0.43041894E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.51629188E-03. + Largest element of DIIS residual : -0.30351846E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.24450574E-03. + Largest element of DIIS residual : -0.19682932E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.15879532E-03. + Largest element of DIIS residual : -0.14362110E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.10795509E-03. + Largest element of DIIS residual : -0.99986936E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.76973973E-04. + Largest element of DIIS residual : -0.69292479E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.86664626E-04. + Largest element of DIIS residual : -0.82558425E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.64570937E-04. + Largest element of DIIS residual : -0.50305777E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.68261372E-04. + Largest element of DIIS residual : -0.45890089E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.49760234E-04. + Largest element of DIIS residual : -0.26901316E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.34272533E-04. + Largest element of DIIS residual : -0.12918865E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.19226470E-04. + Largest element of DIIS residual : -0.72506758E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.56273768E-05. + Largest element of DIIS residual : -0.36571684E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.41668041E-05. + Largest element of DIIS residual : -0.23957538E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.17944118E-05. + Largest element of DIIS residual : -0.20048059E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.20213765E-05. + Largest element of DIIS residual : -0.15089517E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.14232686E-05. + Largest element of DIIS residual : -0.14406912E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.14184941E-05. + Largest element of DIIS residual : -0.10978031E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.10610605E-05. + Largest element of DIIS residual : -0.62332507E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.67172555E-06. + Largest element of DIIS residual : -0.34457900E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.30844106E-06. + Largest element of DIIS residual : -0.12353040E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.12790947E-06. + Largest element of DIIS residual : -0.71505575E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.63623412E-07. + Largest element of DIIS residual : -0.35444529E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.30187816E-07. + Largest element of DIIS residual : -0.30823103E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.30860425E-07. + Largest element of DIIS residual : -0.22383996E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.17616016E-07. + Largest element of DIIS residual : -0.17900064E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.22782825E-07. + Largest element of DIIS residual : -0.14945332E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.11558785E-07. + Largest element of DIIS residual : -0.70256180E-08. + Amplitude equations converged in 37 iterations. + + Full Fbar is constructed for CCSD second derivatives + + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 3593.81/ 125.03 seconds. +--executable xlambda finished with status 0 in 125.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00119 2.00117 2.00049 2.00012 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98362 1.98348 1.98344 1.98336 1.96540 1.96538 1.96481 + 1.96454 1.95393 1.94230 1.94193 1.94164 1.94143 1.94007 1.93756 + 1.93537 1.93513 1.93349 1.93178 1.91884 1.89906 1.89255 1.88567 + 1.87438 0.12802 0.11701 0.11650 0.10392 0.08344 0.07750 0.07439 + 0.07114 0.06553 0.02751 0.02645 0.02632 0.02574 0.02375 0.02350 + 0.01777 0.01714 0.01621 0.01371 0.01214 0.01188 0.01150 0.01146 + 0.01063 0.01040 0.00907 0.00902 0.00848 0.00825 0.00823 0.00803 + 0.00794 0.00788 0.00776 0.00757 0.00721 0.00698 0.00663 0.00654 + 0.00633 0.00626 0.00588 0.00544 0.00528 0.00523 0.00486 0.00483 + 0.00480 0.00475 0.00470 0.00456 0.00440 0.00426 0.00411 0.00398 + 0.00372 0.00368 0.00339 0.00333 0.00306 0.00299 0.00298 0.00282 + 0.00275 0.00257 0.00255 0.00236 0.00234 0.00224 0.00223 0.00222 + 0.00222 0.00217 0.00215 0.00201 0.00192 0.00190 0.00153 0.00147 + 0.00144 0.00141 0.00128 0.00127 0.00124 0.00121 0.00120 0.00119 + 0.00115 0.00112 0.00097 0.00095 0.00094 0.00091 0.00084 0.00075 + 0.00066 0.00061 0.00058 0.00055 0.00052 0.00048 0.00044 0.00042 + 0.00039 0.00039 0.00031 0.00030 0.00029 0.00016 0.00013 0.00010 + 0.00010 0.00008 0.00003 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 204.54/ 8.50 seconds. +--executable xdens finished with status 0 in 8.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 1e integral derivatives required 1.05 seconds. + Evaluation of 2el integral derivatives + Evaluation of 2e integral derivatives required 60.51 seconds. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.57/ 38.57 seconds. +--executable xvdint finished with status 0 in 38.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xcphf + @GETMEM-I, Allocated 30517 MB of main memory. + Coupled-perturbed HF (CPHF) equations + are solved for RHF-CC/MBPT hessian and dipole derivatives. + irreducible representation Nr. 1 + # geometric perturbations 9 + # electric field perturbations 1 + irreducible representation Nr. 2 + # geometric perturbations 7 + # electric field perturbations 1 + irreducible representation Nr. 3 + # geometric perturbations 7 + # electric field perturbations 1 + irreducible representation Nr. 4 + # geometric perturbations 4 + # electric field perturbations 0 + There are 10 perturbations within irrep 1. + CPHF converged after 39 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of -0.13316D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of 0.13093D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (U[ij] element of -0.19837D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (U[ij] element of 0.19676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of 0.14969D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of -0.15068D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.63357D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.63313D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 9[2] + (U[ij] element of -0.21093D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 7[2] + (U[ij] element of 0.20628D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.23729D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.23305D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of -0.82224D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of 0.81437D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of 0.20569D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of -0.20202D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (U[ij] element of 0.11778D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (U[ij] element of -0.11693D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of -0.36302D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of 0.36242D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 9[2] + (U[ij] element of 0.12526D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 7[2] + (U[ij] element of -0.12124D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.11735D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.11479D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of 0.46612D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of -0.46268D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of -0.10890D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of 0.10696D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 12[1] ; 13[1] + (U[ij] element of 0.17709D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 12[1] + (U[ij] element of -0.17834D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 14[1] + (U[ij] element of 0.10923D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 12[1] + (U[ij] element of -0.10507D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of -0.98450D+00 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of 0.10063D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (U[ij] element of -0.25532D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (U[ij] element of 0.25217D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 17[1] + (U[ij] element of -0.14852D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 15[1] + (U[ij] element of 0.14407D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.20076D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.19985D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 9[2] + (U[ij] element of -0.16034D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 7[2] + (U[ij] element of 0.15727D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of 0.20874D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of -0.20496D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 9[3] + (U[ij] element of 0.29960D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 7[3] + (U[ij] element of -0.29118D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of -0.11219D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of 0.11006D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of 0.30642D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of -0.29878D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of -0.23359D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of 0.23016D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (U[ij] element of 0.17584D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (U[ij] element of -0.17329D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of -0.65108D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of 0.64820D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 9[2] + (U[ij] element of 0.17864D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 7[2] + (U[ij] element of -0.17280D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.18541D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.18065D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of 0.61331D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of -0.60431D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of -0.18538D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of 0.18008D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (U[ij] element of -0.11085D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (U[ij] element of 0.10941D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.41538D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.41344D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 9[2] + (U[ij] element of -0.11477D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 7[2] + (U[ij] element of 0.11091D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.11519D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.11189D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of -0.41963D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of 0.41459D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of 0.11917D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of -0.11551D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 12[1] ; 13[1] + (U[ij] element of -0.10371D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 12[1] + (U[ij] element of 0.10677D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (U[ij] element of 0.20507D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (U[ij] element of -0.20261D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 17[1] + (U[ij] element of 0.10543D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 15[1] + (U[ij] element of -0.10184D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of -0.18247D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of 0.18138D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 9[2] + (U[ij] element of 0.10433D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 7[2] + (U[ij] element of -0.10369D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of -0.16090D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of 0.15789D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 9[3] + (U[ij] element of -0.22699D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 7[3] + (U[ij] element of 0.22103D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of -0.23912D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of 0.23294D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.19274D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.19087D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 12[1] ; 13[1] + (U[ij] element of -0.77597D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 12[1] + (U[ij] element of 0.77597D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of 0.37534D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of -0.37534D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of 0.27186D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of -0.27186D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (U[ij] element of 0.95276D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (U[ij] element of -0.95276D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 17[1] + (U[ij] element of -0.16355D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 14[1] + (U[ij] element of 0.16355D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of -0.45382D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of 0.45382D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 18[1] + (U[ij] element of 0.10362D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 14[1] + (U[ij] element of -0.10362D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 18[1] + (U[ij] element of -0.12202D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 16[1] + (U[ij] element of 0.12202D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of -0.36419D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of 0.36419D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 9[2] + (U[ij] element of 0.41642D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 7[2] + (U[ij] element of -0.41642D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.44112D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.44112D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 7[3] + (U[ij] element of 0.12131D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 6[3] + (U[ij] element of -0.12131D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of -0.51752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of 0.51752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 9[3] + (U[ij] element of -0.46139D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 7[3] + (U[ij] element of 0.46139D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of 0.12778D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of -0.12778D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of -0.18207D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of 0.18207D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of -0.71736D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of 0.71736D+01 is above threshold) + There are 8 perturbations within irrep 2. + CPHF converged after 35 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 5[2] + (U[ij] element of 0.15339D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 10[1] + (U[ij] element of -0.15338D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 6[2] + (U[ij] element of 0.25906D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 12[1] + (U[ij] element of -0.25863D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[2] + (U[ij] element of 0.14420D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 13[1] + (U[ij] element of -0.14443D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 7[2] + (U[ij] element of 0.66651D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 15[1] + (U[ij] element of -0.66600D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[2] + (U[ij] element of -0.48480D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 15[1] + (U[ij] element of 0.48477D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[2] + (U[ij] element of 0.28163D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 17[1] + (U[ij] element of -0.28140D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (U[ij] element of 0.13447D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (U[ij] element of -0.13433D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (U[ij] element of 0.20486D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (U[ij] element of -0.20523D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 5[2] + (U[ij] element of 0.58140D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 10[1] + (U[ij] element of -0.58140D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[2] + (U[ij] element of -0.40487D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 15[1] + (U[ij] element of 0.40545D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[2] + (U[ij] element of -0.84948D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 17[1] + (U[ij] element of 0.84884D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (U[ij] element of -0.22201D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (U[ij] element of 0.22343D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (U[ij] element of 0.17015D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (U[ij] element of -0.17052D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 5[2] + (U[ij] element of -0.10211D+05 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 10[1] + (U[ij] element of 0.10211D+05 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 6[2] + (U[ij] element of -0.51771D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 12[1] + (U[ij] element of 0.52599D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[2] + (U[ij] element of -0.49946D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 13[1] + (U[ij] element of 0.49890D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 6[2] + (U[ij] element of -0.14156D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 14[1] + (U[ij] element of 0.14205D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 7[2] + (U[ij] element of -0.37159D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 15[1] + (U[ij] element of 0.37290D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 7[2] + (U[ij] element of -0.13288D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 16[1] + (U[ij] element of 0.13539D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 7[2] + (U[ij] element of -0.13951D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 17[1] + (U[ij] element of 0.14395D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 8[2] + (U[ij] element of -0.10656D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 14[1] + (U[ij] element of 0.11266D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[2] + (U[ij] element of 0.30015D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 15[1] + (U[ij] element of -0.30025D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[2] + (U[ij] element of 0.18041D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 16[1] + (U[ij] element of -0.18225D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 9[2] + (U[ij] element of 0.14606D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 15[1] + (U[ij] element of -0.14160D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[2] + (U[ij] element of 0.95079D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 17[1] + (U[ij] element of -0.95049D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[2] + (U[ij] element of 0.10414D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 18[1] + (U[ij] element of -0.10370D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (U[ij] element of -0.79093D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (U[ij] element of 0.79220D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of 0.17867D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of -0.18260D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 1[4] + (U[ij] element of 0.26489D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[3] + (U[ij] element of -0.27366D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 2[4] + (U[ij] element of -0.32967D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[3] + (U[ij] element of 0.32231D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 2[4] + (U[ij] element of 0.36075D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[3] + (U[ij] element of -0.35879D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (U[ij] element of -0.99914D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (U[ij] element of 0.10033D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 5[2] + (U[ij] element of 0.10634D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 10[1] + (U[ij] element of -0.10634D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 7[2] + (U[ij] element of 0.41187D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 15[1] + (U[ij] element of -0.41354D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[2] + (U[ij] element of -0.20815D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 15[1] + (U[ij] element of 0.20837D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[2] + (U[ij] element of -0.40132D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 17[1] + (U[ij] element of 0.40088D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (U[ij] element of 0.65461D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (U[ij] element of -0.65534D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 5[2] + (U[ij] element of -0.53503D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 10[1] + (U[ij] element of 0.53503D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[2] + (U[ij] element of 0.18829D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 15[1] + (U[ij] element of -0.18822D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[2] + (U[ij] element of 0.16810D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 17[1] + (U[ij] element of -0.16822D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 5[2] + (U[ij] element of 0.86726D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 10[1] + (U[ij] element of -0.86724D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 6[2] + (U[ij] element of 0.29890D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 12[1] + (U[ij] element of -0.30554D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[2] + (U[ij] element of 0.31757D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 13[1] + (U[ij] element of -0.31344D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 6[2] + (U[ij] element of 0.10837D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 14[1] + (U[ij] element of -0.10627D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 7[2] + (U[ij] element of 0.31415D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 15[1] + (U[ij] element of -0.31561D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 7[2] + (U[ij] element of 0.10810D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 16[1] + (U[ij] element of -0.11037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 7[2] + (U[ij] element of 0.10687D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 17[1] + (U[ij] element of -0.10747D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[2] + (U[ij] element of -0.24950D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 15[1] + (U[ij] element of 0.24960D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[2] + (U[ij] element of -0.14293D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 16[1] + (U[ij] element of 0.14408D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 9[2] + (U[ij] element of -0.10876D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 15[1] + (U[ij] element of 0.10502D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[2] + (U[ij] element of -0.55105D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 17[1] + (U[ij] element of 0.55128D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (U[ij] element of 0.68570D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (U[ij] element of -0.68727D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of -0.14080D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of 0.14387D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 1[4] + (U[ij] element of -0.20558D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[3] + (U[ij] element of 0.21167D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 2[4] + (U[ij] element of 0.25744D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[3] + (U[ij] element of -0.25138D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 2[4] + (U[ij] element of -0.27337D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[3] + (U[ij] element of 0.27223D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (U[ij] element of 0.70127D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (U[ij] element of -0.70346D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 5[2] + (U[ij] element of -0.95929D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 10[1] + (U[ij] element of 0.95926D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 7[2] + (U[ij] element of -0.39056D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 15[1] + (U[ij] element of 0.39243D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[2] + (U[ij] element of 0.20756D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 15[1] + (U[ij] element of -0.20776D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[2] + (U[ij] element of 0.10055D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 17[1] + (U[ij] element of -0.10062D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (U[ij] element of -0.73964D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (U[ij] element of 0.74154D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (U[ij] element of 0.53474D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (U[ij] element of -0.53474D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 4[2] + (U[ij] element of 0.26173D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 9[1] + (U[ij] element of -0.26173D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 5[2] + (U[ij] element of -0.41273D+05 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 10[1] + (U[ij] element of 0.41273D+05 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[2] + (U[ij] element of -0.11325D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 11[1] + (U[ij] element of 0.11325D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 6[2] + (U[ij] element of -0.92668D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 12[1] + (U[ij] element of 0.92668D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[2] + (U[ij] element of -0.52395D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 13[1] + (U[ij] element of 0.52395D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 6[2] + (U[ij] element of -0.72475D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 14[1] + (U[ij] element of 0.72475D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of 0.10702D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of -0.10702D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 7[2] + (U[ij] element of -0.20224D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 13[1] + (U[ij] element of 0.20224D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 7[2] + (U[ij] element of -0.11541D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 14[1] + (U[ij] element of 0.11541D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 7[2] + (U[ij] element of -0.24391D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 15[1] + (U[ij] element of 0.24391D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 7[2] + (U[ij] element of -0.85114D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 16[1] + (U[ij] element of 0.85114D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 7[2] + (U[ij] element of -0.10633D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 17[1] + (U[ij] element of 0.10633D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 8[2] + (U[ij] element of -0.22077D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 13[1] + (U[ij] element of 0.22077D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 8[2] + (U[ij] element of -0.12552D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 14[1] + (U[ij] element of 0.12552D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[2] + (U[ij] element of 0.20118D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 15[1] + (U[ij] element of -0.20118D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[2] + (U[ij] element of 0.12024D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 16[1] + (U[ij] element of -0.12024D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 8[2] + (U[ij] element of -0.42776D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 17[1] + (U[ij] element of 0.42776D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 9[2] + (U[ij] element of -0.15605D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 13[1] + (U[ij] element of 0.15605D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 9[2] + (U[ij] element of -0.46125D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 14[1] + (U[ij] element of 0.46125D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 9[2] + (U[ij] element of 0.71811D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 15[1] + (U[ij] element of -0.71811D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[2] + (U[ij] element of 0.11144D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 17[1] + (U[ij] element of -0.11144D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 10[2] + (U[ij] element of 0.21453D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 15[1] + (U[ij] element of -0.21453D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[2] + (U[ij] element of -0.14723D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 18[1] + (U[ij] element of 0.14723D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 1[4] + (U[ij] element of 0.10690D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 6[3] + (U[ij] element of -0.10690D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (U[ij] element of -0.58044D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (U[ij] element of 0.58044D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of 0.10219D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of -0.10219D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 1[4] + (U[ij] element of 0.15249D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[3] + (U[ij] element of -0.15249D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 1[4] + (U[ij] element of -0.11163D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 10[3] + (U[ij] element of 0.11163D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 2[4] + (U[ij] element of -0.19193D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[3] + (U[ij] element of 0.19193D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 2[4] + (U[ij] element of 0.31279D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[3] + (U[ij] element of -0.31279D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (U[ij] element of -0.85875D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (U[ij] element of 0.85875D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 3[4] + (U[ij] element of -0.14921D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 7[3] + (U[ij] element of 0.14921D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 3[4] + (U[ij] element of 0.23546D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 8[3] + (U[ij] element of -0.23546D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 3[4] + (U[ij] element of 0.31495D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 9[3] + (U[ij] element of -0.31495D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 3[4] + (U[ij] element of -0.10672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[3] + (U[ij] element of 0.10672D+02 is above threshold) + There are 8 perturbations within irrep 3. + CPHF converged after 36 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[3] + (U[ij] element of 0.43535D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 11[1] + (U[ij] element of -0.43533D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[3] + (U[ij] element of 0.12161D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 13[1] + (U[ij] element of -0.12160D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[3] + (U[ij] element of 0.51688D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 16[1] + (U[ij] element of -0.51688D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 9[3] + (U[ij] element of -0.12450D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 16[1] + (U[ij] element of 0.12489D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[3] + (U[ij] element of 0.30323D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 17[1] + (U[ij] element of -0.30527D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[3] + (U[ij] element of 0.22317D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 18[1] + (U[ij] element of -0.22021D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 3[4] + (U[ij] element of -0.31601D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[2] + (U[ij] element of 0.31599D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[3] + (U[ij] element of 0.13515D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[3] ; 3[1] + (U[ij] element of -0.13515D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 4[3] + (U[ij] element of 0.15781D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 4[3] ; 9[1] + (U[ij] element of -0.15843D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[3] + (U[ij] element of -0.47403D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 11[1] + (U[ij] element of 0.47401D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 6[3] + (U[ij] element of -0.15107D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 12[1] + (U[ij] element of 0.15745D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[3] + (U[ij] element of -0.78948D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 13[1] + (U[ij] element of 0.78988D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 6[3] + (U[ij] element of -0.19027D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 14[1] + (U[ij] element of 0.19260D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 7[3] + (U[ij] element of -0.15348D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 14[1] + (U[ij] element of 0.15602D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[3] + (U[ij] element of 0.25303D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 15[1] + (U[ij] element of -0.25180D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[3] + (U[ij] element of -0.47361D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 16[1] + (U[ij] element of 0.47360D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 8[3] + (U[ij] element of 0.32706D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 17[1] + (U[ij] element of -0.32684D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 9[3] + (U[ij] element of 0.13668D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 16[1] + (U[ij] element of -0.13585D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[3] + (U[ij] element of 0.78595D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 17[1] + (U[ij] element of -0.78582D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[3] + (U[ij] element of 0.57701D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 18[1] + (U[ij] element of -0.58370D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of -0.83426D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of 0.83487D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 1[4] + (U[ij] element of -0.40119D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[2] + (U[ij] element of 0.40186D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 1[4] + (U[ij] element of 0.16824D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[2] + (U[ij] element of -0.17239D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 2[4] + (U[ij] element of 0.44347D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[2] + (U[ij] element of -0.43963D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 2[4] + (U[ij] element of 0.47452D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[2] + (U[ij] element of -0.47091D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 2[4] + (U[ij] element of 0.18730D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[2] + (U[ij] element of -0.18866D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 3[4] + (U[ij] element of -0.13646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[2] + (U[ij] element of 0.13661D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[3] + (U[ij] element of 0.31824D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 11[1] + (U[ij] element of -0.31822D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 6[3] + (U[ij] element of 0.10209D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 12[1] + (U[ij] element of -0.10626D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[3] + (U[ij] element of 0.52309D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 13[1] + (U[ij] element of -0.52337D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 6[3] + (U[ij] element of 0.12471D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 14[1] + (U[ij] element of -0.12621D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 7[3] + (U[ij] element of 0.10374D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 14[1] + (U[ij] element of -0.10556D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[3] + (U[ij] element of -0.16849D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 15[1] + (U[ij] element of 0.16718D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[3] + (U[ij] element of 0.31154D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 16[1] + (U[ij] element of -0.31153D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 8[3] + (U[ij] element of -0.18079D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 17[1] + (U[ij] element of 0.18290D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 9[3] + (U[ij] element of -0.96833D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 16[1] + (U[ij] element of 0.96479D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[3] + (U[ij] element of -0.57937D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 17[1] + (U[ij] element of 0.57844D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[3] + (U[ij] element of -0.32623D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 18[1] + (U[ij] element of 0.32801D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of 0.58838D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of -0.58896D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 1[4] + (U[ij] element of 0.24666D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[2] + (U[ij] element of -0.24668D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 1[4] + (U[ij] element of -0.11266D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[2] + (U[ij] element of 0.11504D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 2[4] + (U[ij] element of -0.30798D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[2] + (U[ij] element of 0.30424D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 2[4] + (U[ij] element of -0.31404D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[2] + (U[ij] element of 0.31198D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 2[4] + (U[ij] element of -0.12620D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[2] + (U[ij] element of 0.12711D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[3] + (U[ij] element of -0.13454D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[3] ; 3[1] + (U[ij] element of 0.13454D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[3] + (U[ij] element of 0.51878D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 11[1] + (U[ij] element of -0.51878D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[3] + (U[ij] element of 0.18357D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 13[1] + (U[ij] element of -0.18344D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[3] + (U[ij] element of 0.47019D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 16[1] + (U[ij] element of -0.47019D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 8[3] + (U[ij] element of -0.14242D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 17[1] + (U[ij] element of 0.14446D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 9[3] + (U[ij] element of -0.19086D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 16[1] + (U[ij] element of 0.19006D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[3] + (U[ij] element of -0.57117D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 17[1] + (U[ij] element of 0.57636D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[3] + (U[ij] element of -0.36416D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 18[1] + (U[ij] element of 0.36597D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of 0.10820D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of -0.10570D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 2[4] + (U[ij] element of -0.38459D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[2] + (U[ij] element of 0.38820D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 3[4] + (U[ij] element of 0.41374D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[2] + (U[ij] element of -0.41379D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[3] + (U[ij] element of 0.38587D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 11[1] + (U[ij] element of -0.38585D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 6[3] + (U[ij] element of 0.10111D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 12[1] + (U[ij] element of -0.10400D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[3] + (U[ij] element of 0.50927D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 13[1] + (U[ij] element of -0.50980D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 6[3] + (U[ij] element of 0.13458D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 14[1] + (U[ij] element of -0.13247D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 7[3] + (U[ij] element of 0.12238D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 14[1] + (U[ij] element of -0.12412D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[3] + (U[ij] element of -0.21323D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 15[1] + (U[ij] element of 0.21136D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[3] + (U[ij] element of 0.38067D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 16[1] + (U[ij] element of -0.38066D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 8[3] + (U[ij] element of -0.26401D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 17[1] + (U[ij] element of 0.26228D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 9[3] + (U[ij] element of -0.10801D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 16[1] + (U[ij] element of 0.10722D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[3] + (U[ij] element of -0.61594D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 17[1] + (U[ij] element of 0.61200D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[3] + (U[ij] element of -0.48782D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 18[1] + (U[ij] element of 0.48980D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of 0.77074D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of -0.77345D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 1[4] + (U[ij] element of 0.34619D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[2] + (U[ij] element of -0.34842D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 1[4] + (U[ij] element of -0.13931D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[2] + (U[ij] element of 0.14385D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 2[4] + (U[ij] element of -0.38177D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[2] + (U[ij] element of 0.37494D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 2[4] + (U[ij] element of -0.39891D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[2] + (U[ij] element of 0.39333D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 2[4] + (U[ij] element of -0.14452D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[2] + (U[ij] element of 0.14561D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 3[4] + (U[ij] element of 0.13359D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[2] + (U[ij] element of -0.13366D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[3] + (U[ij] element of -0.26719D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 11[1] + (U[ij] element of 0.26718D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[3] + (U[ij] element of -0.35956D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 13[1] + (U[ij] element of 0.35992D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[3] + (U[ij] element of 0.14375D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 15[1] + (U[ij] element of -0.14250D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[3] + (U[ij] element of -0.26029D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 16[1] + (U[ij] element of 0.26028D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 8[3] + (U[ij] element of 0.15617D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 17[1] + (U[ij] element of -0.15668D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 9[3] + (U[ij] element of 0.77847D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 16[1] + (U[ij] element of -0.77484D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[3] + (U[ij] element of 0.44201D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 17[1] + (U[ij] element of -0.43864D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[3] + (U[ij] element of 0.31005D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 18[1] + (U[ij] element of -0.31130D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of -0.53060D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of 0.53242D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 1[4] + (U[ij] element of -0.23916D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[2] + (U[ij] element of 0.24071D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 1[4] + (U[ij] element of 0.98037D+00 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[2] + (U[ij] element of -0.10118D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 2[4] + (U[ij] element of 0.26330D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[2] + (U[ij] element of -0.25878D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 2[4] + (U[ij] element of 0.27685D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[2] + (U[ij] element of -0.27300D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 2[4] + (U[ij] element of 0.10034D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[2] + (U[ij] element of -0.10108D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 3[4] + (U[ij] element of -0.26815D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[2] + (U[ij] element of 0.26846D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[3] + (U[ij] element of -0.72462D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 11[1] + (U[ij] element of 0.72462D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[3] + (U[ij] element of -0.24959D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 13[1] + (U[ij] element of 0.24956D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[3] + (U[ij] element of -0.57721D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 16[1] + (U[ij] element of 0.57721D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 3[4] + (U[ij] element of -0.94854D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[2] + (U[ij] element of 0.94859D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[3] + (U[ij] element of -0.16118D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[3] ; 3[1] + (U[ij] element of 0.16118D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 4[3] + (U[ij] element of -0.10297D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 4[3] ; 9[1] + (U[ij] element of 0.10297D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 5[3] + (U[ij] element of 0.29478D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 11[1] + (U[ij] element of -0.29478D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 6[3] + (U[ij] element of 0.10966D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 13[1] + (U[ij] element of -0.10966D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 6[3] + (U[ij] element of -0.15007D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 14[1] + (U[ij] element of 0.15007D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[3] + (U[ij] element of -0.13886D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 17[1] + (U[ij] element of 0.13886D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 7[3] + (U[ij] element of 0.10172D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 12[1] + (U[ij] element of -0.10172D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 7[3] + (U[ij] element of 0.14283D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 15[1] + (U[ij] element of -0.14283D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 7[3] + (U[ij] element of -0.28902D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 17[1] + (U[ij] element of 0.28902D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 7[3] + (U[ij] element of 0.11040D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 18[1] + (U[ij] element of -0.11040D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 8[3] + (U[ij] element of 0.56117D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 15[1] + (U[ij] element of -0.56117D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 8[3] + (U[ij] element of -0.53740D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 16[1] + (U[ij] element of 0.53740D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 8[3] + (U[ij] element of -0.77449D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 17[1] + (U[ij] element of 0.77449D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 8[3] + (U[ij] element of 0.47550D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 18[1] + (U[ij] element of -0.47550D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 9[3] + (U[ij] element of 0.16082D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 13[1] + (U[ij] element of -0.16082D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 9[3] + (U[ij] element of 0.10438D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 14[1] + (U[ij] element of -0.10438D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 9[3] + (U[ij] element of 0.18373D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 16[1] + (U[ij] element of -0.18373D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 9[3] + (U[ij] element of -0.43357D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 17[1] + (U[ij] element of 0.43357D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 9[3] + (U[ij] element of 0.31925D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 18[1] + (U[ij] element of -0.31925D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 10[3] + (U[ij] element of -0.19027D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 14[1] + (U[ij] element of 0.19027D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 10[3] + (U[ij] element of 0.17530D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 16[1] + (U[ij] element of -0.17530D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 10[3] + (U[ij] element of -0.11577D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 17[1] + (U[ij] element of 0.11577D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[3] + (U[ij] element of -0.11355D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 18[1] + (U[ij] element of 0.11355D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of 0.18112D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of -0.18112D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 1[4] + (U[ij] element of 0.11845D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 10[2] + (U[ij] element of -0.11845D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 2[4] + (U[ij] element of -0.15734D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[2] + (U[ij] element of 0.15734D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 2[4] + (U[ij] element of -0.56622D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[2] + (U[ij] element of 0.56622D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 2[4] + (U[ij] element of -0.73794D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[2] + (U[ij] element of 0.73794D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 3[4] + (U[ij] element of -0.16996D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 8[2] + (U[ij] element of 0.16996D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 3[4] + (U[ij] element of -0.13360D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 9[2] + (U[ij] element of 0.13360D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 3[4] + (U[ij] element of 0.53910D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[2] + (U[ij] element of -0.53910D+03 is above threshold) + There are 4 perturbations within irrep 4. + CPHF converged after 32 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 7[2] ; 7[3] + (U[ij] element of -0.32551D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 7[2] + (U[ij] element of 0.32701D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[3] + (U[ij] element of -0.11682D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[2] + (U[ij] element of 0.11818D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 9[3] + (U[ij] element of -0.28814D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 9[2] + (U[ij] element of 0.29368D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 2[4] + (U[ij] element of -0.11108D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 17[1] + (U[ij] element of 0.11249D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[2] ; 4[3] + (U[ij] element of -0.10656D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 4[3] ; 4[2] + (U[ij] element of 0.10636D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 7[3] + (U[ij] element of 0.19472D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 7[2] + (U[ij] element of -0.19718D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 9[3] + (U[ij] element of 0.21322D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 9[2] + (U[ij] element of -0.21845D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + + SCF static dipole polarizability + -------------------------------- + + Ex Ey Ez + + Ex 93.870171 0.000000 0.000000 + Ey 0.000000 149.939119 0.000000 + Ez 0.000000 0.000000 65.668836 + + + There are 648 special pairs. + @CHECKOUT-I, Total execution time (CPU/WALL): 67.53/ 2.69 seconds. +--executable xcphf finished with status 0 in 2.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1108683 AO integral derivatives were read from file DIIII. + Transformation of first index required 0.9 seconds. + Transformation of remaining indices required 10.4 seconds. + 8365714 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2061452 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 1.6 seconds. + Transformation of remaining indices required 16.5 seconds. + 15452954 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3951564 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 4.3 seconds. + Transformation of remaining indices required 26.8 seconds. + 30905908 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2828494 AO integral derivatives were read from file DIJKL. + Transformation of first index required 2.6 seconds. + Transformation of remaining indices required 23.9 seconds. + 22270440 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.5 seconds. + Construction of required 86.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.27764324E+00. + Largest element of DIIS residual : 0.27764324E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.35281697E+00. + Largest element of DIIS residual : -0.32356006E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.24601126E-01. + Largest element of DIIS residual : -0.25275004E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.31508505E-01. + Largest element of DIIS residual : -0.18513823E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.24758158E-01. + Largest element of DIIS residual : -0.17682709E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.18971152E-01. + Largest element of DIIS residual : -0.10666316E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.16870094E-01. + Largest element of DIIS residual : -0.86928389E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.87375855E-02. + Largest element of DIIS residual : -0.43033162E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.59904284E-02. + Largest element of DIIS residual : -0.32241389E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.20607685E-02. + Largest element of DIIS residual : -0.11869470E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.14191358E-02. + Largest element of DIIS residual : -0.76776197E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.65892592E-03. + Largest element of DIIS residual : -0.52444860E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.47100542E-03. + Largest element of DIIS residual : -0.38080239E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.42711780E-03. + Largest element of DIIS residual : -0.42257869E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.34734754E-03. + Largest element of DIIS residual : -0.29546988E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.35237184E-03. + Largest element of DIIS residual : -0.33205433E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.27111896E-03. + Largest element of DIIS residual : -0.24034543E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.26490944E-03. + Largest element of DIIS residual : -0.21600119E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.18582332E-03. + Largest element of DIIS residual : -0.11205458E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.12028813E-03. + Largest element of DIIS residual : -0.59890635E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.64191457E-04. + Largest element of DIIS residual : -0.31060003E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.30919095E-04. + Largest element of DIIS residual : -0.16265862E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.20006216E-04. + Largest element of DIIS residual : 0.18521148E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.10424886E-04. + Largest element of DIIS residual : 0.10111757E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.12695224E-04. + Largest element of DIIS residual : -0.10559623E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.91868779E-05. + Largest element of DIIS residual : -0.88886994E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.10337106E-04. + Largest element of DIIS residual : -0.79683232E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.83397891E-05. + Largest element of DIIS residual : -0.50708856E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.57112236E-05. + Largest element of DIIS residual : -0.26529286E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.29822483E-05. + Largest element of DIIS residual : -0.10424341E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.64895573E-06. + Largest element of DIIS residual : -0.51601722E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.64036772E-06. + Largest element of DIIS residual : 0.40328302E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.29710754E-06. + Largest element of DIIS residual : 0.33541588E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.31902516E-06. + Largest element of DIIS residual : -0.19904490E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.23703791E-06. + Largest element of DIIS residual : -0.16369824E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.23381641E-06. + Largest element of DIIS residual : -0.11373282E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.13311174E-06. + Largest element of DIIS residual : -0.39457101E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.50982521E-07. + Largest element of DIIS residual : -0.15637248E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.22855667E-07. + Largest element of DIIS residual : 0.67091632E-08. + Perturbed amplitude equations converged in 39 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 42 0 -0.5587362445 AA + 18 0 45 0 0.2412513723 AA + 18 0 47 0 0.1904791338 AA + 18 0 43 0 0.1705756323 AA + 18 0 44 0 -0.1500034579 AA + 18 0 46 0 -0.1257548333 AA + 28 0 84 0 0.1092454109 AA + 18 0 51 0 -0.1089241648 AA + 18 0 48 0 0.0969452584 AA + 27 0 84 0 0.0790938276 AA + 40 0 139 0 -0.0728689798 AA + 36 0 113 0 -0.0661491924 AA + 16 0 45 0 0.0529516417 AA + 25 0 84 0 -0.0526546446 AA + 18 18 45 45 -0.0418999097 ABAB + 18 0 60 0 -0.0393179424 AA + 14 0 48 0 0.0386580607 AA + 14 0 46 0 -0.0384251990 AA + 38 0 113 0 -0.0357199605 AA + 36 0 112 0 -0.0354104000 AA + Total CCSD gradient is -0.160525176643614. + norm of converged amps 0.73433089456086709 + special occupied indices: + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 15 17 + 1 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 2 2 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 26873322 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 110081.98 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.18580698E+00. + Largest element of DIIS residual : 0.18580698E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.14167800E+00. + Largest element of DIIS residual : -0.13571893E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.23579380E-01. + Largest element of DIIS residual : 0.19771025E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.10994083E-01. + Largest element of DIIS residual : 0.89190748E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.12240327E-01. + Largest element of DIIS residual : 0.89339302E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.80383237E-02. + Largest element of DIIS residual : 0.51158388E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.63687744E-02. + Largest element of DIIS residual : 0.48705722E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.36868481E-02. + Largest element of DIIS residual : 0.26655989E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.33271549E-02. + Largest element of DIIS residual : 0.23284401E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.17212660E-02. + Largest element of DIIS residual : 0.10569714E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.12956851E-02. + Largest element of DIIS residual : 0.71431645E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.68308270E-03. + Largest element of DIIS residual : 0.48118189E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.40668491E-03. + Largest element of DIIS residual : 0.26086692E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.33419403E-03. + Largest element of DIIS residual : 0.28191310E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.18299639E-03. + Largest element of DIIS residual : 0.13942883E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.19155369E-03. + Largest element of DIIS residual : 0.16036942E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.12838935E-03. + Largest element of DIIS residual : 0.11230700E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.13467752E-03. + Largest element of DIIS residual : 0.10095898E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.10027751E-03. + Largest element of DIIS residual : 0.82204820E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.81151136E-04. + Largest element of DIIS residual : 0.57713077E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.66524648E-04. + Largest element of DIIS residual : 0.46488061E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.37301321E-04. + Largest element of DIIS residual : 0.20117090E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.30209960E-04. + Largest element of DIIS residual : 0.19391408E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.11058941E-04. + Largest element of DIIS residual : 0.99163548E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.12090220E-04. + Largest element of DIIS residual : 0.60968537E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.68505056E-05. + Largest element of DIIS residual : 0.59531692E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.58178667E-05. + Largest element of DIIS residual : 0.36366400E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.54587049E-05. + Largest element of DIIS residual : 0.46672358E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.37010252E-05. + Largest element of DIIS residual : 0.24792233E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.36241387E-05. + Largest element of DIIS residual : 0.30602386E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.18973523E-05. + Largest element of DIIS residual : 0.19256851E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.16176274E-05. + Largest element of DIIS residual : 0.11710580E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.11330085E-05. + Largest element of DIIS residual : 0.94514354E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.61908250E-06. + Largest element of DIIS residual : 0.36432355E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.56862177E-06. + Largest element of DIIS residual : 0.46376368E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.27961166E-06. + Largest element of DIIS residual : 0.20167573E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.33618924E-06. + Largest element of DIIS residual : 0.24262584E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.24499395E-06. + Largest element of DIIS residual : 0.22049238E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.22745137E-06. + Largest element of DIIS residual : 0.17294536E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.22367426E-06. + Largest element of DIIS residual : 0.20224179E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.16965564E-06. + Largest element of DIIS residual : 0.13355473E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.17153156E-06. + Largest element of DIIS residual : 0.14110837E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.10524694E-06. + Largest element of DIIS residual : 0.76354799E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.97395929E-07. + Largest element of DIIS residual : 0.48039069E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.61189669E-07. + Largest element of DIIS residual : 0.33954450E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.30872481E-07. + Largest element of DIIS residual : 0.17945583E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.26482496E-07. + Largest element of DIIS residual : 0.17916763E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.12374381E-07. + Largest element of DIIS residual : 0.11078695E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.13490432E-07. + Largest element of DIIS residual : 0.12015605E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : 0.87892956E-08. + Largest element of DIIS residual : 0.98818901E-08. + Perturbed Lambda equations converged in 50 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 45 0 0.1665227508 AA + 28 0 84 0 0.1271985098 AA + 38 0 111 0 -0.0935886506 AA + 41 0 139 0 -0.0681626844 AA + 41 18 139 42 0.0657846898 ABAB + 18 41 42 139 0.0657846898 ABAB + 38 0 113 0 -0.0646854186 AA + 38 18 113 42 0.0618021659 ABAB + 18 38 42 113 0.0618021659 ABAB + 28 18 84 42 -0.0610595329 ABAB + 18 28 42 84 -0.0610595329 ABAB + 18 0 42 0 0.0548484415 AA + 38 0 112 0 0.0523389497 AA + 18 18 46 46 0.0487257769 ABAB + 41 41 140 139 -0.0459585239 ABAB + 41 41 139 140 -0.0459585239 ABAB + 28 28 85 84 -0.0458916368 ABAB + 28 28 84 85 -0.0458916368 ABAB + 18 18 113 113 -0.0452060172 ABAB + 18 18 49 42 -0.0451696153 ABAB + Total CCSD gradient is -0.184810311179911. + First-order density matrix is being calculated (Symmetry block 1, perturbation 2) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 10.5 seconds. + Calculation of the contributions of to dI(a,b)/dx required 47.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 1.7877306620 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 120395.49/ 3803.03 seconds. +--executable xsdcc finished with status 0 in 3803.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.22/ 1.90 seconds. +--executable xanti finished with status 0 in 1.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.09/ 0.76 seconds. +--executable xbcktrn finished with status 0 in 0.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0430083136 + C #2 y 0.2081110248 + C #2 z -0.0551077350 + C #3 x -0.0078942431 + C #3 z 0.0138998808 + O #4 y -0.0691476419 + O #4 z -0.0004451086 + O #5 x 0.0069766959 + O #5 z -0.0013553508 + + + FE#1 0.0000000000 0.0000000000 0.0430083136 + C #2 1 0.0000000000 0.1040555124 -0.0275538675 + C #2 2 0.0000000000 -0.1040555124 -0.0275538675 + C #3 1 -0.0039471216 0.0000000000 0.0069499404 + C #3 2 0.0039471216 0.0000000000 0.0069499404 + O #4 1 0.0000000000 -0.0345738210 -0.0002225543 + O #4 2 0.0000000000 0.0345738210 -0.0002225543 + O #5 1 0.0034883479 0.0000000000 -0.0006776754 + O #5 2 -0.0034883479 0.0000000000 -0.0006776754 + + + Evaluation of 2e integral derivatives required 57.72 seconds. + contribution to Hessian + 0.0430083136 0.2081110248 -0.0551077350 + -0.0078942431 0.0138998808 -0.0691476419 + -0.0004451086 0.0069766959 -0.0013553508 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 57.69/ 29.77 seconds. +--executable xvdint finished with status 0 in 29.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1106518 AO integral derivatives were read from file DIIII. + Transformation of first index required 0.9 seconds. + Transformation of remaining indices required 9.8 seconds. + 8365714 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2057860 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 1.8 seconds. + Transformation of remaining indices required 15.9 seconds. + 15452954 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3944000 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 4.6 seconds. + Transformation of remaining indices required 24.9 seconds. + 30905908 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2823856 AO integral derivatives were read from file DIJKL. + Transformation of first index required 3.3 seconds. + Transformation of remaining indices required 20.6 seconds. + 22270440 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 75.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.15193148E+00. + Largest element of DIIS residual : 0.15193148E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.12355537E+00. + Largest element of DIIS residual : 0.14507122E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.25344523E-01. + Largest element of DIIS residual : 0.16123536E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.13008926E-01. + Largest element of DIIS residual : 0.75709106E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.96564795E-02. + Largest element of DIIS residual : 0.45714167E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.62157173E-02. + Largest element of DIIS residual : 0.39616126E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.24698120E-02. + Largest element of DIIS residual : 0.14332614E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.10733859E-02. + Largest element of DIIS residual : -0.87140116E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.92640358E-03. + Largest element of DIIS residual : 0.56924633E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.45052179E-03. + Largest element of DIIS residual : 0.37759603E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.32488050E-03. + Largest element of DIIS residual : 0.27214939E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.23203120E-03. + Largest element of DIIS residual : 0.24811892E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.17748750E-03. + Largest element of DIIS residual : 0.14995648E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.20846692E-03. + Largest element of DIIS residual : 0.17474816E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.14918363E-03. + Largest element of DIIS residual : 0.11202644E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.12051375E-03. + Largest element of DIIS residual : 0.82406207E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.79050742E-04. + Largest element of DIIS residual : 0.42003627E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.49621151E-04. + Largest element of DIIS residual : 0.24565771E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.22979255E-04. + Largest element of DIIS residual : 0.12384139E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.13567101E-04. + Largest element of DIIS residual : 0.85225136E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.71279010E-05. + Largest element of DIIS residual : 0.49906567E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.50842750E-05. + Largest element of DIIS residual : 0.47634654E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.37758869E-05. + Largest element of DIIS residual : 0.39305943E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.39207122E-05. + Largest element of DIIS residual : 0.38840411E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.30666883E-05. + Largest element of DIIS residual : 0.27264582E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.30684975E-05. + Largest element of DIIS residual : 0.25610077E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.22963750E-05. + Largest element of DIIS residual : 0.16711433E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.18628595E-05. + Largest element of DIIS residual : 0.12286417E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.12994873E-05. + Largest element of DIIS residual : 0.83197824E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.68793438E-06. + Largest element of DIIS residual : 0.34163673E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.63812408E-06. + Largest element of DIIS residual : 0.40894066E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.19979066E-06. + Largest element of DIIS residual : 0.15865371E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.30605313E-06. + Largest element of DIIS residual : 0.16190543E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.19419434E-06. + Largest element of DIIS residual : 0.98207396E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.18069885E-06. + Largest element of DIIS residual : 0.70504076E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.10667427E-06. + Largest element of DIIS residual : 0.37712671E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.47870757E-07. + Largest element of DIIS residual : 0.31035864E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.36056131E-07. + Largest element of DIIS residual : -0.78475503E-08. + Perturbed amplitude equations converged in 38 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 42 0 -0.0883244481 AA + 18 0 45 0 0.0870364333 AA + 16 0 42 0 0.0786435720 AA + 17 0 45 0 -0.0736677403 AA + 38 0 111 0 -0.0690015433 AA + 38 0 113 0 -0.0686549945 AA + 16 0 46 0 0.0631001605 AA + 17 0 42 0 0.0556669576 AA + 18 0 44 0 -0.0534252563 AA + 38 0 112 0 0.0527669686 AA + 16 0 47 0 -0.0507032959 AA + 40 0 139 0 0.0473939010 AA + 18 0 68 0 -0.0398086859 AA + 41 0 139 0 -0.0392644457 AA + 16 0 51 0 0.0383768169 AA + 38 38 113 113 0.0360759997 ABAB + 17 0 75 0 -0.0359047852 AA + 17 0 82 0 -0.0347962101 AA + 27 0 84 0 -0.0347287137 AA + 38 38 48 42 0.0332307424 ABAB + Total CCSD gradient is 0.111003741380083. + norm of converged amps 0.71709270064301156 + special occupied indices: + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 2 2 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 26873322 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 103727.79 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.16394047E+00. + Largest element of DIIS residual : 0.16394047E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.13392770E+00. + Largest element of DIIS residual : 0.12761875E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.18669871E-01. + Largest element of DIIS residual : 0.13077020E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.83564315E-02. + Largest element of DIIS residual : 0.63029720E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.71922002E-02. + Largest element of DIIS residual : 0.44332331E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.45167863E-02. + Largest element of DIIS residual : 0.29511235E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.36163104E-02. + Largest element of DIIS residual : 0.27881940E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.19837604E-02. + Largest element of DIIS residual : 0.18256018E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.20914067E-02. + Largest element of DIIS residual : 0.17715121E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.15523450E-02. + Largest element of DIIS residual : 0.11821674E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.12746937E-02. + Largest element of DIIS residual : 0.90845283E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.74224306E-03. + Largest element of DIIS residual : 0.45394015E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.61133136E-03. + Largest element of DIIS residual : 0.37593144E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.22603669E-03. + Largest element of DIIS residual : 0.17490703E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.22035129E-03. + Largest element of DIIS residual : 0.11747745E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.11368000E-03. + Largest element of DIIS residual : 0.77590432E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.77766884E-04. + Largest element of DIIS residual : 0.50922689E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.56047202E-04. + Largest element of DIIS residual : 0.46816354E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.44451384E-04. + Largest element of DIIS residual : 0.38329552E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.34215835E-04. + Largest element of DIIS residual : 0.29166147E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.30188480E-04. + Largest element of DIIS residual : 0.24209273E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.18924228E-04. + Largest element of DIIS residual : 0.13173793E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.16849306E-04. + Largest element of DIIS residual : 0.11265183E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.83233531E-05. + Largest element of DIIS residual : 0.42746543E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.64600969E-05. + Largest element of DIIS residual : 0.26392113E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.32948985E-05. + Largest element of DIIS residual : 0.17742399E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.17462107E-05. + Largest element of DIIS residual : 0.85860359E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.14983114E-05. + Largest element of DIIS residual : 0.11764572E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.76650166E-06. + Largest element of DIIS residual : 0.70199327E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.91148469E-06. + Largest element of DIIS residual : 0.75469355E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.66115950E-06. + Largest element of DIIS residual : 0.55459273E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.65715451E-06. + Largest element of DIIS residual : 0.42709216E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.50833430E-06. + Largest element of DIIS residual : 0.29534503E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.32678818E-06. + Largest element of DIIS residual : 0.13248490E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.19109357E-06. + Largest element of DIIS residual : 0.86884991E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.64757509E-07. + Largest element of DIIS residual : 0.42213407E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.40593896E-07. + Largest element of DIIS residual : 0.25690643E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.23786086E-07. + Largest element of DIIS residual : 0.23389828E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.18732734E-07. + Largest element of DIIS residual : 0.16830749E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.16906171E-07. + Largest element of DIIS residual : 0.17831146E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.15780967E-07. + Largest element of DIIS residual : 0.15764912E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.14214231E-07. + Largest element of DIIS residual : 0.13382127E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.12892980E-07. + Largest element of DIIS residual : 0.10637473E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.82801012E-08. + Largest element of DIIS residual : 0.56176352E-08. + Perturbed Lambda equations converged in 44 iterations. + Dominant contributions to perturbed wavefunction: + 38 38 48 42 0.0720724524 ABAB + 38 38 42 48 0.0720724524 ABAB + 18 0 45 0 0.0662638792 AA + 38 38 46 42 -0.0517756135 ABAB + 38 38 42 46 -0.0517756135 ABAB + 16 0 46 0 0.0507114543 AA + 18 18 68 42 0.0502375300 ABAB + 18 18 42 68 0.0502375300 ABAB + 17 0 45 0 -0.0493346675 AA + 18 18 68 45 -0.0485792231 ABAB + 18 18 45 68 -0.0485792231 ABAB + 18 18 82 42 0.0483221181 ABAB + 18 18 42 82 0.0483221181 ABAB + 38 38 113 112 0.0482610272 ABAB + 38 38 112 113 0.0482610272 ABAB + 16 0 42 0 0.0468818809 AA + 18 18 82 45 -0.0463598435 ABAB + 18 18 45 82 -0.0463598435 ABAB + 38 38 113 113 0.0454160089 ABAB + 18 0 75 0 0.0443289059 AA + Total CCSD gradient is 0.140262838312679. + First-order density matrix is being calculated (Symmetry block 1, perturbation 3) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 11.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 48.9 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 1) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000078086 -0.00000002731010 -0.00000015850229 + -0.00000045462380 0.00000017627810 0.00000005921883 0.00000001130511 + -0.00000009918131 0.00000029143465 -0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000016819893 + 0.00000054806546 0.00000063707273 0.00001330038722 -0.00000783783284 + -0.00000682201083 0.00001062569888 0.00001501419415 -0.00003384504936 + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0038503139 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 113323.37/ 3587.17 seconds. +--executable xsdcc finished with status 0 in 3587.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.67/ 2.31 seconds. +--executable xanti finished with status 0 in 2.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.91/ 0.88 seconds. +--executable xbcktrn finished with status 0 in 0.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0721013131 + C #2 y -0.0486821882 + C #2 z 0.1279430480 + C #3 x -0.0001206542 + C #3 z 0.0184571816 + O #4 y -0.0041890902 + O #4 z -0.0728469950 + O #5 x -0.0047483934 + O #5 z -0.0014519215 + + + FE#1 0.0000000000 0.0000000000 -0.0721013131 + C #2 1 0.0000000000 -0.0243410941 0.0639715240 + C #2 2 0.0000000000 0.0243410941 0.0639715240 + C #3 1 -0.0000603271 0.0000000000 0.0092285908 + C #3 2 0.0000603271 0.0000000000 0.0092285908 + O #4 1 0.0000000000 -0.0020945451 -0.0364234975 + O #4 2 0.0000000000 0.0020945451 -0.0364234975 + O #5 1 -0.0023741967 0.0000000000 -0.0007259608 + O #5 2 0.0023741967 0.0000000000 -0.0007259608 + + + Evaluation of 2e integral derivatives required 52.63 seconds. + contribution to Hessian + -0.0721013131 -0.0486821882 0.1279430480 + -0.0001206542 0.0184571816 -0.0041890902 + -0.0728469950 -0.0047483934 -0.0014519215 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 52.60/ 29.77 seconds. +--executable xvdint finished with status 0 in 29.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1108634 AO integral derivatives were read from file DIIII. + Transformation of first index required 1.0 seconds. + Transformation of remaining indices required 8.9 seconds. + 8365714 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2061619 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 15.4 seconds. + 15452954 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3951693 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 4.7 seconds. + Transformation of remaining indices required 25.3 seconds. + 30905908 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2828745 AO integral derivatives were read from file DIJKL. + Transformation of first index required 2.8 seconds. + Transformation of remaining indices required 20.7 seconds. + 22270440 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 76.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.16175921E+00. + Largest element of DIIS residual : -0.16175921E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.14236381E+00. + Largest element of DIIS residual : -0.18741057E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.20268263E-01. + Largest element of DIIS residual : 0.20856483E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14290520E-01. + Largest element of DIIS residual : -0.11359151E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.12580394E-01. + Largest element of DIIS residual : -0.11315639E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.89536161E-02. + Largest element of DIIS residual : -0.67286028E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.97749728E-02. + Largest element of DIIS residual : -0.68801740E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.60091267E-02. + Largest element of DIIS residual : -0.40405758E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.48621547E-02. + Largest element of DIIS residual : -0.31518098E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.26088279E-02. + Largest element of DIIS residual : -0.13824964E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.15264145E-02. + Largest element of DIIS residual : -0.74535632E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.79108024E-03. + Largest element of DIIS residual : 0.55126379E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.30431063E-03. + Largest element of DIIS residual : 0.27018266E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.38187202E-03. + Largest element of DIIS residual : -0.33580551E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.23616909E-03. + Largest element of DIIS residual : -0.20399547E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.29043002E-03. + Largest element of DIIS residual : -0.22075837E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.23394386E-03. + Largest element of DIIS residual : -0.18308899E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.19911795E-03. + Largest element of DIIS residual : -0.12293901E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.15156062E-03. + Largest element of DIIS residual : -0.10424908E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.65671663E-04. + Largest element of DIIS residual : -0.45972056E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.65698429E-04. + Largest element of DIIS residual : -0.31670533E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.22400669E-04. + Largest element of DIIS residual : 0.22253771E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.22380601E-04. + Largest element of DIIS residual : 0.13738800E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.15603260E-04. + Largest element of DIIS residual : -0.95698668E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.11289266E-04. + Largest element of DIIS residual : -0.35493423E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.87640006E-05. + Largest element of DIIS residual : -0.69400956E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.39172743E-05. + Largest element of DIIS residual : -0.37059462E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.44076166E-05. + Largest element of DIIS residual : -0.29127351E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.25536526E-05. + Largest element of DIIS residual : -0.21593610E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.19793686E-05. + Largest element of DIIS residual : -0.12131472E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.15739221E-05. + Largest element of DIIS residual : -0.97985944E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.83872979E-06. + Largest element of DIIS residual : 0.57591683E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.83116429E-06. + Largest element of DIIS residual : -0.64554086E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.34026442E-06. + Largest element of DIIS residual : -0.30144777E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.38102146E-06. + Largest element of DIIS residual : -0.26702289E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.30325221E-06. + Largest element of DIIS residual : -0.22108051E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.28821475E-06. + Largest element of DIIS residual : -0.16908805E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.21485419E-06. + Largest element of DIIS residual : -0.12737306E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.12594926E-06. + Largest element of DIIS residual : -0.82253776E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.80568199E-07. + Largest element of DIIS residual : -0.51482868E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.47319425E-07. + Largest element of DIIS residual : -0.25772881E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.24694379E-07. + Largest element of DIIS residual : 0.17131213E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.13837267E-07. + Largest element of DIIS residual : -0.12197565E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.13771704E-07. + Largest element of DIIS residual : -0.11459339E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.77168490E-08. + Largest element of DIIS residual : -0.75182048E-08. + Perturbed amplitude equations converged in 45 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 42 0 -0.3051968714 AA + 41 0 139 0 -0.1762163689 AA + 18 0 45 0 0.1750262982 AA + 28 0 84 0 0.1322777524 AA + 18 0 47 0 0.1227028993 AA + 18 0 44 0 -0.1130263848 AA + 18 0 43 0 0.0964516348 AA + 15 0 42 0 -0.0784166310 AA + 18 0 51 0 -0.0732560159 AA + 18 0 48 0 0.0727948708 AA + 35 0 112 0 0.0646148349 AA + 18 0 46 0 -0.0603975945 AA + 39 0 139 0 0.0565033640 AA + 28 0 83 0 -0.0546099575 AA + 25 0 84 0 0.0508644663 AA + 26 0 84 0 -0.0482093846 AA + 40 0 139 0 -0.0477604653 AA + 17 0 78 0 0.0469593501 AA + 28 0 86 0 -0.0441462899 AA + 41 0 140 0 -0.0405317856 AA + Total CCSD gradient is 0.224125981725764. + norm of converged amps 0.60462713755604236 + special occupied indices: + @GTSPECIN-I, Orbital 12 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 13 is mixed with 2 degenerate partners by the perturbation. + 12 14 + 1 1 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 12 13 + 1 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 36 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 26873322 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 118143.48 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.16380405E+00. + Largest element of DIIS residual : -0.16380405E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.14432481E+00. + Largest element of DIIS residual : -0.18290201E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.19054556E-01. + Largest element of DIIS residual : 0.20773034E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.80860009E-02. + Largest element of DIIS residual : -0.61420896E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.70139625E-02. + Largest element of DIIS residual : 0.42657601E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.25996529E-02. + Largest element of DIIS residual : 0.18406053E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.16090591E-02. + Largest element of DIIS residual : 0.69084067E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.61713355E-03. + Largest element of DIIS residual : 0.50593640E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.38840576E-03. + Largest element of DIIS residual : 0.34196536E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.36345666E-03. + Largest element of DIIS residual : 0.31746976E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.28010966E-03. + Largest element of DIIS residual : 0.26052175E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.22795818E-03. + Largest element of DIIS residual : 0.19187259E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.18156031E-03. + Largest element of DIIS residual : 0.15136656E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.12870547E-03. + Largest element of DIIS residual : 0.10687650E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.91429896E-04. + Largest element of DIIS residual : 0.58039839E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.65316561E-04. + Largest element of DIIS residual : 0.46024673E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.31157086E-04. + Largest element of DIIS residual : 0.16686031E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.25140625E-04. + Largest element of DIIS residual : 0.13358619E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.11161994E-04. + Largest element of DIIS residual : -0.83333696E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.85216700E-05. + Largest element of DIIS residual : 0.57259655E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.66602957E-05. + Largest element of DIIS residual : 0.60358022E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.47498933E-05. + Largest element of DIIS residual : 0.41124669E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.49867880E-05. + Largest element of DIIS residual : 0.47153209E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.36401816E-05. + Largest element of DIIS residual : 0.32438757E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.33854027E-05. + Largest element of DIIS residual : 0.27603893E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.25267933E-05. + Largest element of DIIS residual : 0.18164517E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.16039142E-05. + Largest element of DIIS residual : 0.98422687E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.12015583E-05. + Largest element of DIIS residual : 0.79580146E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.46394510E-06. + Largest element of DIIS residual : 0.49081436E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.49157590E-06. + Largest element of DIIS residual : 0.39334134E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.35549044E-06. + Largest element of DIIS residual : 0.31094098E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.28785279E-06. + Largest element of DIIS residual : 0.19278779E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.22425905E-06. + Largest element of DIIS residual : 0.17050586E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.18290301E-06. + Largest element of DIIS residual : 0.92879786E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.14638943E-06. + Largest element of DIIS residual : 0.10961307E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.73364085E-07. + Largest element of DIIS residual : 0.57607196E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.61719457E-07. + Largest element of DIIS residual : 0.40260306E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.28857416E-07. + Largest element of DIIS residual : 0.23467015E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.20825367E-07. + Largest element of DIIS residual : -0.13073892E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.14210857E-07. + Largest element of DIIS residual : 0.12078739E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.10746843E-07. + Largest element of DIIS residual : 0.10318614E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.98652621E-08. + Largest element of DIIS residual : 0.97812263E-08. + Perturbed Lambda equations converged in 42 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 45 0 0.1811301436 AA + 41 0 139 0 -0.0914418944 AA + 18 0 42 0 -0.0710842642 AA + 28 0 84 0 0.0643441213 AA + 18 0 47 0 0.0586509340 AA + 41 41 140 139 -0.0526850746 ABAB + 41 41 139 140 -0.0526850746 ABAB + 15 0 42 0 -0.0467424997 AA + 41 18 139 42 0.0406444609 ABAB + 18 41 42 139 0.0406444609 ABAB + 18 0 51 0 -0.0404104419 AA + 41 38 139 112 -0.0402062877 ABAB + 38 41 112 139 -0.0402062877 ABAB + 28 28 42 42 0.0388733714 ABAB + 17 0 78 0 0.0388425314 AA + 38 38 112 112 0.0385486604 ABAB + 28 28 84 84 0.0378934670 ABAB + 28 28 85 84 -0.0376920438 ABAB + 28 28 84 85 -0.0376920438 ABAB + 18 0 43 0 0.0369651328 AA + Total CCSD gradient is 0.299666850452222. + First-order density matrix is being calculated (Symmetry block 1, perturbation 4) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 9.7 seconds. + Calculation of the contributions of to dI(a,b)/dx required 46.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 13, 12) + @FORMDXIJ-I, Using CC response density for pair ( 14, 12) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 17, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 1) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000003713464 0.00000000345600 0.00000001096339 + -0.00000002933096 -0.00000016488347 -0.00000004099762 -0.00000000107153 + 0.00000023668429 0.00000001479987 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000156290147 + 0.00000014200973 0.00000875071666 -0.00000076254722 0.00001279458050 + 0.00000209244647 0.00001115685182 -0.00001914150964 -0.00001925780844 + 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 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0.00021549187132 + 0.00002050978395 0.00000801348180 -0.00000230963541 -0.00086732840019 + 0.00010923324321 -0.00004563098616 0.01794310420334 -0.00260301395627 + -0.00742890425292 -0.00048782295167 -0.00000184091484 -0.00001019179312 + 0.00001298211312 0.00013449813051 -0.00013270289407 0.00030206288186 + -0.00260301395627 0.00232206796025 0.00014478863976 0.00030330470781 + -0.00000629109594 -0.00001442186395 0.00000575052357 0.00046769174518 + 0.00002477564968 0.00121190937531 -0.00742890425292 0.00014478863976 + 0.00435259181200 -0.00183173491685 -0.00000813359800 0.00000479390797 + -0.00002135637890 0.00007561469657 -0.00018475481733 0.00021549187132 + -0.00048782295167 0.00030330470781 -0.00183173491685 0.00423779402457 + 0.01709213519668 -0.00753116246411 0.00209660923125 -0.00753116246411 + 0.00465102725589 -0.00349414076654 0.00209660923125 -0.00349414076654 + -0.00122190100356 + oo -1.2800862477246735E-002 + oo -3.0683579687098877E-002 + oo 5.0129736462083727E-002 + oo 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 1.0537936361 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 128082.86/ 4044.63 seconds. +--executable xsdcc finished with status 0 in 4044.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.56/ 2.03 seconds. +--executable xanti finished with status 0 in 2.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.72/ 0.81 seconds. +--executable xbcktrn finished with status 0 in 0.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0219929184 + C #2 y -0.0012140977 + C #2 z -0.0039924584 + C #3 x 0.1997301799 + C #3 z -0.0127972624 + O #4 y 0.0101827991 + O #4 z -0.0042196308 + O #5 x -0.0568772426 + O #5 z -0.0009835668 + + + FE#1 0.0000000000 0.0000000000 0.0219929184 + C #2 1 0.0000000000 -0.0006070488 -0.0019962292 + C #2 2 0.0000000000 0.0006070488 -0.0019962292 + C #3 1 0.0998650900 0.0000000000 -0.0063986312 + C #3 2 -0.0998650900 0.0000000000 -0.0063986312 + O #4 1 0.0000000000 0.0050913996 -0.0021098154 + O #4 2 0.0000000000 -0.0050913996 -0.0021098154 + O #5 1 -0.0284386213 0.0000000000 -0.0004917834 + O #5 2 0.0284386213 0.0000000000 -0.0004917834 + + + Evaluation of 2e integral derivatives required 57.24 seconds. + contribution to Hessian + 0.0219929184 -0.0012140977 -0.0039924584 + 0.1997301799 -0.0127972624 0.0101827991 + -0.0042196308 -0.0568772426 -0.0009835668 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 57.20/ 29.87 seconds. +--executable xvdint finished with status 0 in 29.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1106763 AO integral derivatives were read from file DIIII. + Transformation of first index required 1.0 seconds. + Transformation of remaining indices required 8.1 seconds. + 8365714 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2058563 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 1.8 seconds. + Transformation of remaining indices required 14.0 seconds. + 15452954 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3946611 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 4.7 seconds. + Transformation of remaining indices required 24.6 seconds. + 30905908 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2825961 AO integral derivatives were read from file DIJKL. + Transformation of first index required 2.9 seconds. + Transformation of remaining indices required 20.8 seconds. + 22270440 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 5) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 5) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 76.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.13422823E+00. + Largest element of DIIS residual : 0.13422823E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.11740973E+00. + Largest element of DIIS residual : -0.17401775E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.19234086E-01. + Largest element of DIIS residual : 0.15942367E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.11277645E-01. + Largest element of DIIS residual : 0.89088938E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.97938070E-02. + Largest element of DIIS residual : 0.39843786E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.64988440E-02. + Largest element of DIIS residual : 0.37890150E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.53297296E-02. + Largest element of DIIS residual : 0.33661922E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.35143557E-02. + Largest element of DIIS residual : 0.24160770E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.29862261E-02. + Largest element of DIIS residual : 0.23432696E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16831024E-02. + Largest element of DIIS residual : 0.90112824E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.16383795E-02. + Largest element of DIIS residual : 0.68857407E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.44572282E-03. + Largest element of DIIS residual : 0.35887483E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.42429404E-03. + Largest element of DIIS residual : 0.21867938E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.15247078E-03. + Largest element of DIIS residual : 0.14786314E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.11821660E-03. + Largest element of DIIS residual : 0.95962277E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.77488876E-04. + Largest element of DIIS residual : 0.67014638E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.49236227E-04. + Largest element of DIIS residual : 0.30787857E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.33049223E-04. + Largest element of DIIS residual : 0.31075873E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.22166272E-04. + Largest element of DIIS residual : 0.14741642E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.16354127E-04. + Largest element of DIIS residual : 0.12468018E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.15274714E-04. + Largest element of DIIS residual : 0.81931547E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.11709834E-04. + Largest element of DIIS residual : 0.66026641E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.90028890E-05. + Largest element of DIIS residual : 0.38713630E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.61063557E-05. + Largest element of DIIS residual : 0.30329199E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.24140780E-05. + Largest element of DIIS residual : 0.10233521E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.14875334E-05. + Largest element of DIIS residual : 0.60774223E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.43260266E-06. + Largest element of DIIS residual : 0.50702807E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.43634644E-06. + Largest element of DIIS residual : 0.45480044E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.40522041E-06. + Largest element of DIIS residual : 0.40775524E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.34161125E-06. + Largest element of DIIS residual : 0.31984006E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.27605040E-06. + Largest element of DIIS residual : 0.28254089E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.22090713E-06. + Largest element of DIIS residual : 0.21588484E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.23138659E-06. + Largest element of DIIS residual : 0.21692522E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.17783532E-06. + Largest element of DIIS residual : 0.13483876E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.15700172E-06. + Largest element of DIIS residual : 0.10478949E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.82114080E-07. + Largest element of DIIS residual : 0.58792675E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.49407159E-07. + Largest element of DIIS residual : -0.35741455E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.28920225E-07. + Largest element of DIIS residual : 0.20778694E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.18894517E-07. + Largest element of DIIS residual : 0.20612891E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.15957984E-07. + Largest element of DIIS residual : 0.15981397E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.14374972E-07. + Largest element of DIIS residual : 0.12771000E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.11970727E-07. + Largest element of DIIS residual : 0.80246325E-08. + Perturbed amplitude equations converged in 42 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 45 0 0.1354430572 AA + 38 0 113 0 -0.1153236781 AA + 28 0 99 0 -0.0877104100 AA + 38 0 111 0 -0.0672905688 AA + 28 0 85 0 -0.0498068864 AA + 28 0 88 0 -0.0496968611 AA + 28 28 99 84 0.0462249701 ABAB + 28 28 84 99 0.0462249701 ABAB + 28 0 110 0 -0.0434910801 AA + 18 0 52 0 -0.0412748472 AA + 41 28 139 99 -0.0376750755 ABAB + 28 41 99 139 -0.0376750755 ABAB + 28 0 98 0 -0.0372621222 AA + 18 0 68 0 -0.0363562294 AA + 15 0 46 0 -0.0357419834 AA + 38 0 115 0 0.0353627846 AA + 17 0 78 0 -0.0347144868 AA + 17 0 68 0 -0.0337998428 AA + 28 0 87 0 -0.0332678000 AA + 15 0 48 0 0.0327008498 AA + Total CCSD gradient is -0.034132783408863. + norm of converged amps 0.62288019357422741 + special occupied indices: + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + Memory requirement in dtrp1rhfd 26873322 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 82095.90 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.14803056E+00. + Largest element of DIIS residual : 0.14803056E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.13029381E+00. + Largest element of DIIS residual : -0.14544111E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.19461903E-01. + Largest element of DIIS residual : 0.12615809E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.10557641E-01. + Largest element of DIIS residual : 0.92486626E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.10956932E-01. + Largest element of DIIS residual : 0.70186172E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.85594622E-02. + Largest element of DIIS residual : 0.64663866E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.68889102E-02. + Largest element of DIIS residual : 0.51122285E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.48030471E-02. + Largest element of DIIS residual : 0.36011468E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.40159502E-02. + Largest element of DIIS residual : 0.30173333E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.19602106E-02. + Largest element of DIIS residual : 0.87259907E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.16619825E-02. + Largest element of DIIS residual : 0.73719044E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.35466793E-03. + Largest element of DIIS residual : 0.23141837E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.40835806E-03. + Largest element of DIIS residual : -0.16239426E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.19495313E-03. + Largest element of DIIS residual : 0.92652388E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.11454396E-03. + Largest element of DIIS residual : 0.75980548E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.84045485E-04. + Largest element of DIIS residual : 0.58998202E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.58907589E-04. + Largest element of DIIS residual : 0.48345209E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.35555448E-04. + Largest element of DIIS residual : 0.35996430E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.43047257E-04. + Largest element of DIIS residual : 0.30778853E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.24803575E-04. + Largest element of DIIS residual : 0.18910527E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.25801261E-04. + Largest element of DIIS residual : 0.14086087E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.18062231E-04. + Largest element of DIIS residual : 0.92487940E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.10144073E-04. + Largest element of DIIS residual : 0.54016542E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.71651463E-05. + Largest element of DIIS residual : 0.32037027E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.44457825E-05. + Largest element of DIIS residual : 0.27908581E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.12864006E-05. + Largest element of DIIS residual : 0.89303093E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.21517415E-05. + Largest element of DIIS residual : 0.86673636E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.64293207E-06. + Largest element of DIIS residual : 0.44530248E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.59526663E-06. + Largest element of DIIS residual : 0.29886397E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.45777788E-06. + Largest element of DIIS residual : 0.20965951E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.28250890E-06. + Largest element of DIIS residual : 0.10871601E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.15654813E-06. + Largest element of DIIS residual : 0.67682493E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.10619458E-06. + Largest element of DIIS residual : 0.48491847E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.29547069E-07. + Largest element of DIIS residual : 0.29550983E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.37286515E-07. + Largest element of DIIS residual : 0.10221661E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.94286367E-08. + Largest element of DIIS residual : 0.87133570E-08. + Perturbed Lambda equations converged in 36 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 45 0 0.0958938715 AA + 38 0 113 0 -0.0868009098 AA + 28 28 99 84 0.0700609932 ABAB + 28 28 84 99 0.0700609932 ABAB + 18 0 68 0 0.0615274067 AA + 18 0 48 0 -0.0611875669 AA + 38 0 111 0 -0.0590903420 AA + 41 28 139 99 -0.0530847027 ABAB + 28 41 99 139 -0.0530847027 ABAB + 18 0 78 0 0.0530020238 AA + 18 0 81 0 0.0521209315 AA + 18 0 46 0 0.0490438791 AA + 18 18 68 42 0.0466132029 ABAB + 18 18 42 68 0.0466132029 ABAB + 38 38 68 42 0.0434099191 ABAB + 38 38 42 68 0.0434099191 ABAB + 18 0 49 0 0.0422033516 AA + 28 28 88 84 0.0411451274 ABAB + 28 28 84 88 0.0411451274 ABAB + 18 0 72 0 0.0400499923 AA + Total CCSD gradient is -0.046839536761973. + First-order density matrix is being calculated (Symmetry block 1, perturbation 5) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 10.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 45.2 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000405640 0.00000000052872 0.00000008921633 + -0.00000005385316 -0.00000004526680 -0.00000011737825 -0.00000009324151 + 0.00000002047059 0.00000008658041 -0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.3783839414 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 90529.29/ 2870.77 seconds. +--executable xsdcc finished with status 0 in 2870.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.36/ 1.95 seconds. +--executable xanti finished with status 0 in 2.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.84/ 0.83 seconds. +--executable xbcktrn finished with status 0 in 0.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0325704810 + C #2 y 0.0148219326 + C #2 z 0.0172595203 + C #3 x -0.0257970397 + C #3 z 0.0814690074 + O #4 y 0.0026877119 + O #4 z -0.0031631188 + O #5 x -0.0024901575 + O #5 z -0.0629949278 + + + FE#1 0.0000000000 0.0000000000 -0.0325704810 + C #2 1 0.0000000000 0.0074109663 0.0086297601 + C #2 2 0.0000000000 -0.0074109663 0.0086297601 + C #3 1 -0.0128985199 0.0000000000 0.0407345037 + C #3 2 0.0128985199 0.0000000000 0.0407345037 + O #4 1 0.0000000000 0.0013438560 -0.0015815594 + O #4 2 0.0000000000 -0.0013438560 -0.0015815594 + O #5 1 -0.0012450787 0.0000000000 -0.0314974639 + O #5 2 0.0012450787 0.0000000000 -0.0314974639 + + + Evaluation of 2e integral derivatives required 53.41 seconds. + contribution to Hessian + -0.0325704810 0.0148219326 0.0172595203 + -0.0257970397 0.0814690074 0.0026877119 + -0.0031631188 -0.0024901575 -0.0629949278 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 53.38/ 29.84 seconds. +--executable xvdint finished with status 0 in 29.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1087517 AO integral derivatives were read from file DIIII. + Transformation of first index required 0.9 seconds. + Transformation of remaining indices required 7.8 seconds. + 8365714 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2016119 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 15.6 seconds. + 15452954 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3852593 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 4.6 seconds. + Transformation of remaining indices required 24.8 seconds. + 30905908 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2749609 AO integral derivatives were read from file DIJKL. + Transformation of first index required 2.7 seconds. + Transformation of remaining indices required 20.9 seconds. + 22270440 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 6) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 6) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 77.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.15410584E+00. + Largest element of DIIS residual : -0.15410584E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.18311248E+00. + Largest element of DIIS residual : 0.17869037E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.15709360E-01. + Largest element of DIIS residual : 0.13648455E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.11683848E-01. + Largest element of DIIS residual : 0.67823487E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.93411522E-02. + Largest element of DIIS residual : 0.71894976E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.73396270E-02. + Largest element of DIIS residual : 0.49052924E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.71718051E-02. + Largest element of DIIS residual : 0.49061198E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.47956020E-02. + Largest element of DIIS residual : 0.35761837E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.39188073E-02. + Largest element of DIIS residual : 0.25938005E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.19868005E-02. + Largest element of DIIS residual : 0.99049415E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.12519172E-02. + Largest element of DIIS residual : 0.65523078E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.49263285E-03. + Largest element of DIIS residual : 0.31762346E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.27592975E-03. + Largest element of DIIS residual : 0.20002044E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.22721572E-03. + Largest element of DIIS residual : 0.21425695E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.14298026E-03. + Largest element of DIIS residual : 0.12394926E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.18349097E-03. + Largest element of DIIS residual : 0.15369946E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.13885164E-03. + Largest element of DIIS residual : 0.10284660E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.13966376E-03. + Largest element of DIIS residual : 0.88674455E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.91598918E-04. + Largest element of DIIS residual : 0.55463208E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.68064468E-04. + Largest element of DIIS residual : 0.27567565E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.40494914E-04. + Largest element of DIIS residual : 0.14244633E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.12654075E-04. + Largest element of DIIS residual : 0.90137126E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.93322913E-05. + Largest element of DIIS residual : -0.58945181E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.48655819E-05. + Largest element of DIIS residual : 0.45748311E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.43762194E-05. + Largest element of DIIS residual : 0.35716562E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.38569637E-05. + Largest element of DIIS residual : 0.40126399E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.37270434E-05. + Largest element of DIIS residual : 0.35646136E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.32026138E-05. + Largest element of DIIS residual : 0.23771783E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.24786661E-05. + Largest element of DIIS residual : 0.18610677E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.15220097E-05. + Largest element of DIIS residual : 0.85052610E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.10951235E-05. + Largest element of DIIS residual : 0.54680047E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.40759287E-06. + Largest element of DIIS residual : -0.29807768E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.24277606E-06. + Largest element of DIIS residual : 0.18260431E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.22147924E-06. + Largest element of DIIS residual : 0.17338074E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.10650762E-06. + Largest element of DIIS residual : -0.99628144E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.17854321E-06. + Largest element of DIIS residual : 0.15206816E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.13079453E-06. + Largest element of DIIS residual : 0.84544979E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.14083767E-06. + Largest element of DIIS residual : 0.75488888E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.95856068E-07. + Largest element of DIIS residual : 0.42394605E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.53234287E-07. + Largest element of DIIS residual : 0.26580512E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.42918179E-07. + Largest element of DIIS residual : 0.15045862E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.90559288E-08. + Largest element of DIIS residual : -0.88284921E-08. + Perturbed amplitude equations converged in 42 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 42 0 0.2366469281 AA + 18 0 45 0 -0.1037091997 AA + 16 0 46 0 0.0934028946 AA + 18 0 47 0 -0.0863523125 AA + 18 0 43 0 -0.0799079153 AA + 16 0 42 0 0.0744091475 AA + 16 0 47 0 -0.0711799761 AA + 18 0 44 0 0.0674699523 AA + 38 0 113 0 0.0653613109 AA + 16 0 48 0 -0.0634877759 AA + 36 0 113 0 0.0585122414 AA + 40 0 139 0 0.0564603057 AA + 18 0 48 0 -0.0564133080 AA + 16 0 49 0 0.0528222581 AA + 27 0 84 0 -0.0521675521 AA + 14 0 46 0 0.0505244422 AA + 18 0 46 0 0.0498929096 AA + 18 0 51 0 0.0463125553 AA + 16 0 51 0 0.0459176837 AA + 28 0 84 0 -0.0416879252 AA + Total CCSD gradient is 0.125666267968292. + norm of converged amps 0.62028263716398002 + special occupied indices: + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 2 2 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 26873322 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 103766.64 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12410221E+00. + Largest element of DIIS residual : -0.12410221E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.11329462E+00. + Largest element of DIIS residual : 0.17648091E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.12559747E-01. + Largest element of DIIS residual : 0.96324175E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.84622990E-02. + Largest element of DIIS residual : 0.56830155E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.44743424E-02. + Largest element of DIIS residual : 0.33903164E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.30990819E-02. + Largest element of DIIS residual : -0.23085530E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.20180481E-02. + Largest element of DIIS residual : -0.18037109E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.12289823E-02. + Largest element of DIIS residual : -0.97022480E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.12748588E-02. + Largest element of DIIS residual : -0.11716295E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.78828685E-03. + Largest element of DIIS residual : -0.64988900E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.81491829E-03. + Largest element of DIIS residual : -0.53796817E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.49599960E-03. + Largest element of DIIS residual : -0.36807916E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.33450336E-03. + Largest element of DIIS residual : -0.18389276E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.21151525E-03. + Largest element of DIIS residual : -0.11742927E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.10564365E-03. + Largest element of DIIS residual : -0.86392946E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.78730995E-04. + Largest element of DIIS residual : -0.70474132E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.49976656E-04. + Largest element of DIIS residual : -0.34884904E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.36249286E-04. + Largest element of DIIS residual : -0.23361967E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.19564011E-04. + Largest element of DIIS residual : -0.13522252E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.10396084E-04. + Largest element of DIIS residual : -0.84340752E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.54158148E-05. + Largest element of DIIS residual : 0.36677156E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.35364119E-05. + Largest element of DIIS residual : -0.27059503E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.31223413E-05. + Largest element of DIIS residual : -0.32157027E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.14148147E-05. + Largest element of DIIS residual : -0.16090924E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.22818652E-05. + Largest element of DIIS residual : -0.16773906E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.17548786E-05. + Largest element of DIIS residual : -0.17076176E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.12861736E-05. + Largest element of DIIS residual : -0.11005809E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.11926267E-05. + Largest element of DIIS residual : -0.78738959E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.83296649E-06. + Largest element of DIIS residual : -0.71159497E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.37919026E-06. + Largest element of DIIS residual : -0.25123620E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.41406948E-06. + Largest element of DIIS residual : -0.18677848E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.15336847E-06. + Largest element of DIIS residual : -0.12594562E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.85137794E-07. + Largest element of DIIS residual : -0.81951499E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.61003452E-07. + Largest element of DIIS residual : -0.56155008E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.49260606E-07. + Largest element of DIIS residual : -0.35870026E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.36670066E-07. + Largest element of DIIS residual : -0.32775749E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.21803151E-07. + Largest element of DIIS residual : -0.18340003E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.18001672E-07. + Largest element of DIIS residual : -0.95356470E-08. + Perturbed Lambda equations converged in 38 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 45 0 -0.0862598196 AA + 16 0 46 0 0.0802330794 AA + 16 0 48 0 -0.0569010747 AA + 16 0 47 0 -0.0548854650 AA + 38 0 111 0 0.0503276010 AA + 38 18 113 42 -0.0459403314 ABAB + 18 38 42 113 -0.0459403314 ABAB + 28 0 84 0 -0.0447935530 AA + 38 0 113 0 0.0421120503 AA + 16 0 42 0 0.0415060106 AA + 14 0 46 0 0.0410176895 AA + 41 16 139 46 -0.0383004510 ABAB + 16 41 46 139 -0.0383004510 ABAB + 18 18 45 42 -0.0360629988 ABAB + 18 18 42 45 -0.0360629988 ABAB + 38 38 113 113 0.0358811568 ABAB + 41 18 139 42 -0.0349187254 ABAB + 18 41 42 139 -0.0349187254 ABAB + 16 0 51 0 0.0348128835 AA + 14 0 48 0 -0.0345848392 AA + Total CCSD gradient is 0.148235154714871. + First-order density matrix is being calculated (Symmetry block 1, perturbation 6) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 11.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 46.4 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 1) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000294371 -0.00000001920711 -0.00000006382838 + -0.00000051330071 0.00000026478365 0.00000006669677 0.00000014947746 + -0.00000021819554 -0.00000002383369 -0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000010038623 + 0.00000003757667 0.00000273734996 0.00001252803014 0.00000057480986 + -0.00000244717329 0.00000360057883 0.00000498951115 0.00002674438195 + -0.00000000000000 0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -1.0393758109 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 112444.77/ 3555.99 seconds. +--executable xsdcc finished with status 0 in 3556.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 5.06/ 2.04 seconds. +--executable xanti finished with status 0 in 2.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.65/ 0.95 seconds. +--executable xbcktrn finished with status 0 in 0.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0201393973 + C #2 y -0.1040343925 + C #2 z 0.0333543529 + C #3 x 0.0079428427 + C #3 z -0.0011066472 + O #4 y 0.0839180854 + O #4 z -0.0128561280 + O #5 x -0.0083099180 + O #5 z 0.0007478197 + + + FE#1 0.0000000000 0.0000000000 -0.0201393973 + C #2 1 0.0000000000 -0.0520171963 0.0166771764 + C #2 2 0.0000000000 0.0520171963 0.0166771764 + C #3 1 0.0039714214 0.0000000000 -0.0005533236 + C #3 2 -0.0039714214 0.0000000000 -0.0005533236 + O #4 1 0.0000000000 0.0419590427 -0.0064280640 + O #4 2 0.0000000000 -0.0419590427 -0.0064280640 + O #5 1 -0.0041549590 0.0000000000 0.0003739098 + O #5 2 0.0041549590 0.0000000000 0.0003739098 + + + Evaluation of 2e integral derivatives required 52.65 seconds. + contribution to Hessian + -0.0201393973 -0.1040343925 0.0333543529 + 0.0079428427 -0.0011066472 0.0839180854 + -0.0128561280 -0.0083099180 0.0007478197 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 52.63/ 29.85 seconds. +--executable xvdint finished with status 0 in 29.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1084811 AO integral derivatives were read from file DIIII. + Transformation of first index required 0.9 seconds. + Transformation of remaining indices required 9.4 seconds. + 8365714 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2012040 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 15.8 seconds. + 15452954 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3841007 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 4.5 seconds. + Transformation of remaining indices required 24.8 seconds. + 30905908 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2742525 AO integral derivatives were read from file DIJKL. + Transformation of first index required 2.7 seconds. + Transformation of remaining indices required 20.7 seconds. + 22270440 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 7) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 7) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 75.1 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.69089792E-01. + Largest element of DIIS residual : -0.69089792E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.58571599E-01. + Largest element of DIIS residual : 0.76516456E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.10642740E-01. + Largest element of DIIS residual : -0.51955054E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.73543630E-02. + Largest element of DIIS residual : -0.51191352E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.34621221E-02. + Largest element of DIIS residual : -0.17328408E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.33931011E-02. + Largest element of DIIS residual : -0.18515513E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.12273064E-02. + Largest element of DIIS residual : -0.58281142E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.55867602E-03. + Largest element of DIIS residual : -0.31406890E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.47136538E-03. + Largest element of DIIS residual : -0.23874618E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.30618050E-03. + Largest element of DIIS residual : -0.26903988E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.19596834E-03. + Largest element of DIIS residual : -0.17504811E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.22181537E-03. + Largest element of DIIS residual : -0.18494482E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.14355361E-03. + Largest element of DIIS residual : -0.11243990E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.13040541E-03. + Largest element of DIIS residual : -0.87219801E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.78054140E-04. + Largest element of DIIS residual : -0.44079858E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.51034751E-04. + Largest element of DIIS residual : -0.23587616E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.27070692E-04. + Largest element of DIIS residual : -0.12841631E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.11612471E-04. + Largest element of DIIS residual : -0.65126932E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.90070797E-05. + Largest element of DIIS residual : -0.62335867E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.32739961E-05. + Largest element of DIIS residual : -0.34120453E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.44990193E-05. + Largest element of DIIS residual : -0.29064535E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.23815556E-05. + Largest element of DIIS residual : -0.20965012E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.23087409E-05. + Largest element of DIIS residual : -0.15068089E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.15903020E-05. + Largest element of DIIS residual : -0.95810439E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.11918714E-05. + Largest element of DIIS residual : -0.44520574E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.50747660E-06. + Largest element of DIIS residual : -0.31250272E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.33844981E-06. + Largest element of DIIS residual : -0.17022851E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.17055599E-06. + Largest element of DIIS residual : -0.84371804E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.85590952E-07. + Largest element of DIIS residual : -0.50959472E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.40891432E-07. + Largest element of DIIS residual : -0.42702145E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.44488300E-07. + Largest element of DIIS residual : -0.33943567E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.25459949E-07. + Largest element of DIIS residual : -0.23252058E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.26511110E-07. + Largest element of DIIS residual : -0.20100973E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.19248186E-07. + Largest element of DIIS residual : -0.14198331E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.14074112E-07. + Largest element of DIIS residual : -0.57465352E-08. + Perturbed amplitude equations converged in 35 iterations. + Dominant contributions to perturbed wavefunction: + 16 0 42 0 -0.0493473367 AA + 17 0 45 0 0.0441415475 AA + 40 0 139 0 -0.0395296915 AA + 16 0 45 0 0.0328886475 AA + 27 0 84 0 0.0316475418 AA + 17 0 42 0 -0.0297628155 AA + 16 0 46 0 -0.0296258766 AA + 18 0 45 0 -0.0287246903 AA + 40 0 140 0 -0.0284545156 AA + 36 0 113 0 -0.0262511689 AA + 27 0 85 0 0.0249005581 AA + 16 0 47 0 0.0247899738 AA + 14 0 46 0 -0.0246674222 AA + 16 0 49 0 -0.0236225677 AA + 16 0 48 0 0.0234728994 AA + 38 0 112 0 -0.0227938359 AA + 37 0 113 0 0.0216811524 AA + 38 0 111 0 0.0214483381 AA + 16 0 44 0 -0.0205268380 AA + 14 0 48 0 0.0189677639 AA + Total CCSD gradient is -0.086390780477033. + norm of converged amps 0.40927265709082339 + special occupied indices: + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 2 2 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 26873322 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 102779.56 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.77360874E-01. + Largest element of DIIS residual : -0.77360874E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.63438525E-01. + Largest element of DIIS residual : -0.76980220E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.73952448E-02. + Largest element of DIIS residual : -0.52498409E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.40416282E-02. + Largest element of DIIS residual : -0.35818249E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.27514529E-02. + Largest element of DIIS residual : -0.15294950E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.22298504E-02. + Largest element of DIIS residual : -0.15172182E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.84324517E-03. + Largest element of DIIS residual : -0.53847342E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.40081141E-03. + Largest element of DIIS residual : -0.27208679E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.34879522E-03. + Largest element of DIIS residual : -0.25900719E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.24265159E-03. + Largest element of DIIS residual : -0.23142456E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.16458060E-03. + Largest element of DIIS residual : -0.15197178E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.18147961E-03. + Largest element of DIIS residual : -0.15735784E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.11958354E-03. + Largest element of DIIS residual : -0.10240377E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.11085723E-03. + Largest element of DIIS residual : -0.74522201E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.66088254E-04. + Largest element of DIIS residual : -0.45688708E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.42745235E-04. + Largest element of DIIS residual : -0.27515360E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.23103726E-04. + Largest element of DIIS residual : -0.11153390E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.15568706E-04. + Largest element of DIIS residual : -0.97456683E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.39908948E-05. + Largest element of DIIS residual : 0.31219164E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.56448693E-05. + Largest element of DIIS residual : -0.35922909E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.24845514E-05. + Largest element of DIIS residual : -0.20568020E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.22387475E-05. + Largest element of DIIS residual : -0.13420674E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.15968335E-05. + Largest element of DIIS residual : -0.10506404E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11980778E-05. + Largest element of DIIS residual : -0.10260784E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.72242998E-06. + Largest element of DIIS residual : -0.58541085E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.77351326E-06. + Largest element of DIIS residual : -0.51193748E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.36743688E-06. + Largest element of DIIS residual : -0.32775911E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.36089711E-06. + Largest element of DIIS residual : -0.21341302E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.21973582E-06. + Largest element of DIIS residual : -0.12721276E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10658445E-06. + Largest element of DIIS residual : -0.87786578E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.70282914E-07. + Largest element of DIIS residual : -0.48831717E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.67674962E-07. + Largest element of DIIS residual : -0.42889862E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.34113070E-07. + Largest element of DIIS residual : 0.21454710E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.21622272E-07. + Largest element of DIIS residual : -0.12755708E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.11359332E-07. + Largest element of DIIS residual : -0.96932819E-08. + Perturbed Lambda equations converged in 35 iterations. + Dominant contributions to perturbed wavefunction: + 17 0 45 0 0.0300337989 AA + 16 0 42 0 -0.0279352110 AA + 16 0 46 0 -0.0266460854 AA + 18 18 45 45 -0.0250563695 ABAB + 38 38 45 45 -0.0238571926 ABAB + 38 38 46 42 0.0236439121 ABAB + 38 38 42 46 0.0236439121 ABAB + 38 38 113 113 -0.0219014033 ABAB + 16 0 48 0 0.0217547461 AA + 38 38 113 112 -0.0217183970 ABAB + 38 38 112 113 -0.0217183970 ABAB + 38 18 113 45 -0.0213053533 ABAB + 18 38 45 113 -0.0213053533 ABAB + 14 0 46 0 -0.0208717633 AA + 41 41 140 139 -0.0199936512 ABAB + 41 41 139 140 -0.0199936512 ABAB + 38 38 42 42 0.0197774536 ABAB + 41 38 139 112 -0.0184504649 ABAB + 38 41 112 139 -0.0184504649 ABAB + 38 18 45 113 -0.0181639000 ABAB + Total CCSD gradient is -0.106083529183360. + First-order density matrix is being calculated (Symmetry block 1, perturbation 7) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 10.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 46.0 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 1) + dD(ij)/dx contribution from formdxij + 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0.00004236256861 + -0.00006611983491 -0.00025148874291 0.00167965022295 -0.00054741217787 + -0.00037029437989 -0.00958283498660 0.00439558658108 -0.00031782094814 + -0.00000323856402 0.00006250382951 -0.00004300377915 -0.00021453823827 + 0.00243333353167 -0.00264271125007 -0.00020174608609 0.00439558658108 + -0.00491225839464 -0.00024733909303 -0.00001006284008 -0.00001299142437 + -0.00001365142060 -0.00052132046817 -0.00038761985451 -0.00105268225304 + 0.00233970634653 -0.00031782094814 -0.00024733909303 -0.00380654596707 + -0.00367628692420 -0.00497349673067 -0.00202068042526 -0.00497349673067 + -0.01398515536242 -0.00220396022637 -0.00202068042526 -0.00220396022637 + -0.00497600436113 + oo -7.8188263615432683E-004 + oo 2.9506168583022682E-002 + oo -3.4375936427747653E-002 + oo -7.5705579899702349E-002 + oo 1.5041204410195068E-002 + oo -3.5998569012064011E-002 + oo 2.8201145020970871E-002 + oo 6.4544340163488353E-002 + oo -8.0845303672621924E-003 + Calculation of the contributions of to dI(i,a)/dx required 26.6 seconds. + First-order Z-vector equations are solved for 1 perturbation. + Convergence reached after 37 iterations. + U*G(pq,rs) contribution is being calculated + (Symmetry block 1, perturbation 7) + + CCSD(T) contribution to force constants + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.1563677682 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 110803.62/ 3501.91 seconds. +--executable xsdcc finished with status 0 in 3501.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.93/ 2.14 seconds. +--executable xanti finished with status 0 in 2.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.79/ 0.78 seconds. +--executable xbcktrn finished with status 0 in 0.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0075545277 + C #2 y 0.0271172852 + C #2 z -0.0815115520 + C #3 x -0.0034507191 + C #3 z -0.0045573465 + O #4 y -0.0095080045 + O #4 z 0.0789884080 + O #5 x 0.0062911138 + O #5 z -0.0004740372 + + + FE#1 0.0000000000 0.0000000000 0.0075545277 + C #2 1 0.0000000000 0.0135586426 -0.0407557760 + C #2 2 0.0000000000 -0.0135586426 -0.0407557760 + C #3 1 -0.0017253595 0.0000000000 -0.0022786733 + C #3 2 0.0017253595 0.0000000000 -0.0022786733 + O #4 1 0.0000000000 -0.0047540022 0.0394942040 + O #4 2 0.0000000000 0.0047540022 0.0394942040 + O #5 1 0.0031455569 0.0000000000 -0.0002370186 + O #5 2 -0.0031455569 0.0000000000 -0.0002370186 + + + Evaluation of 2e integral derivatives required 54.89 seconds. + contribution to Hessian + 0.0075545277 0.0271172852 -0.0815115520 + -0.0034507191 -0.0045573465 -0.0095080045 + 0.0789884080 0.0062911138 -0.0004740372 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 54.87/ 29.72 seconds. +--executable xvdint finished with status 0 in 29.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1087306 AO integral derivatives were read from file DIIII. + Transformation of first index required 1.0 seconds. + Transformation of remaining indices required 9.2 seconds. + 8365714 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2016039 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 1.8 seconds. + Transformation of remaining indices required 15.8 seconds. + 15452954 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3852761 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 4.6 seconds. + Transformation of remaining indices required 25.3 seconds. + 30905908 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2750398 AO integral derivatives were read from file DIJKL. + Transformation of first index required 3.3 seconds. + Transformation of remaining indices required 21.5 seconds. + 22270440 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 8) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 8) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 76.3 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.11664435E+00. + Largest element of DIIS residual : 0.11664435E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.86994047E-01. + Largest element of DIIS residual : 0.11085256E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.17536163E-01. + Largest element of DIIS residual : 0.12196173E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.59248503E-02. + Largest element of DIIS residual : 0.52547591E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.64410606E-02. + Largest element of DIIS residual : 0.59467735E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.40281806E-02. + Largest element of DIIS residual : 0.32680483E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.46130425E-02. + Largest element of DIIS residual : 0.31921646E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.29560012E-02. + Largest element of DIIS residual : 0.24605800E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.24232785E-02. + Largest element of DIIS residual : 0.16124663E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16064002E-02. + Largest element of DIIS residual : 0.98802489E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.99135822E-03. + Largest element of DIIS residual : 0.48913363E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.51961043E-03. + Largest element of DIIS residual : 0.25192698E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.22345107E-03. + Largest element of DIIS residual : 0.12175291E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.13046652E-03. + Largest element of DIIS residual : 0.10164679E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.74847393E-04. + Largest element of DIIS residual : 0.64319692E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.67200778E-04. + Largest element of DIIS residual : 0.58562288E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.39173695E-04. + Largest element of DIIS residual : 0.39067417E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.45709470E-04. + Largest element of DIIS residual : 0.39392020E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.38545373E-04. + Largest element of DIIS residual : 0.34563858E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.33977302E-04. + Largest element of DIIS residual : 0.21516659E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.28291482E-04. + Largest element of DIIS residual : 0.19837243E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.16391713E-04. + Largest element of DIIS residual : 0.10070755E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.13907364E-04. + Largest element of DIIS residual : 0.71819260E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.47052536E-05. + Largest element of DIIS residual : 0.33471196E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.45165907E-05. + Largest element of DIIS residual : 0.22133243E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.26989701E-05. + Largest element of DIIS residual : 0.20030547E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.21227742E-05. + Largest element of DIIS residual : 0.12905681E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.17628492E-05. + Largest element of DIIS residual : 0.15018262E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.13749983E-05. + Largest element of DIIS residual : 0.11336314E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.11061208E-05. + Largest element of DIIS residual : 0.81669493E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.67649993E-06. + Largest element of DIIS residual : 0.51186527E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.45339285E-06. + Largest element of DIIS residual : 0.33684179E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.27909307E-06. + Largest element of DIIS residual : 0.18713524E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.19747866E-06. + Largest element of DIIS residual : 0.12416029E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.89999443E-07. + Largest element of DIIS residual : 0.82854306E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.10227414E-06. + Largest element of DIIS residual : 0.86639714E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.65078496E-07. + Largest element of DIIS residual : 0.51817751E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.68803015E-07. + Largest element of DIIS residual : 0.45591073E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.47614582E-07. + Largest element of DIIS residual : 0.28935823E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.32589648E-07. + Largest element of DIIS residual : 0.18019693E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.23674657E-07. + Largest element of DIIS residual : 0.12339564E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.60742240E-08. + Largest element of DIIS residual : 0.51715617E-08. + Perturbed amplitude equations converged in 42 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 42 0 0.1409843425 AA + 18 0 45 0 -0.0749300465 AA + 35 0 112 0 -0.0604236745 AA + 15 0 42 0 0.0602428078 AA + 41 0 139 0 0.0589557214 AA + 39 0 139 0 -0.0583583042 AA + 18 0 44 0 0.0546853453 AA + 25 0 84 0 -0.0541347263 AA + 18 0 43 0 -0.0471705652 AA + 26 0 84 0 0.0471204639 AA + 39 0 140 0 0.0415652616 AA + 37 0 113 0 -0.0412158953 AA + 38 0 113 0 0.0403046399 AA + 18 0 47 0 -0.0394339392 AA + 15 0 45 0 0.0346567970 AA + 40 0 139 0 0.0341757063 AA + 15 0 44 0 0.0333725165 AA + 28 0 85 0 -0.0333342271 AA + 25 0 85 0 0.0328856432 AA + 41 0 140 0 0.0299016191 AA + Total CCSD gradient is -0.160443952539096. + norm of converged amps 0.58876351427560947 + special occupied indices: + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 12 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 26873322 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 109553.26 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.12621003E+00. + Largest element of DIIS residual : 0.12621003E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.10908763E+00. + Largest element of DIIS residual : 0.13205825E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.12217462E-01. + Largest element of DIIS residual : -0.10024186E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.43718917E-02. + Largest element of DIIS residual : 0.35137944E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.38116875E-02. + Largest element of DIIS residual : -0.21289929E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.24759411E-02. + Largest element of DIIS residual : 0.18514180E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.10480902E-02. + Largest element of DIIS residual : 0.68939989E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.53627896E-03. + Largest element of DIIS residual : -0.44170124E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.46562836E-03. + Largest element of DIIS residual : -0.44427222E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.42230561E-03. + Largest element of DIIS residual : -0.41178911E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.36646562E-03. + Largest element of DIIS residual : -0.32648047E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.34075473E-03. + Largest element of DIIS residual : -0.31708551E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.23762328E-03. + Largest element of DIIS residual : -0.19176226E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.22579966E-03. + Largest element of DIIS residual : -0.14808838E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.11449083E-03. + Largest element of DIIS residual : -0.77240532E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.79909678E-04. + Largest element of DIIS residual : -0.47243750E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.37142015E-04. + Largest element of DIIS residual : -0.21952143E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.22221400E-04. + Largest element of DIIS residual : -0.13857370E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.97328967E-05. + Largest element of DIIS residual : -0.65787899E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.95792130E-05. + Largest element of DIIS residual : -0.72261929E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.32692876E-05. + Largest element of DIIS residual : 0.34410028E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.47121799E-05. + Largest element of DIIS residual : -0.36651193E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.25472486E-05. + Largest element of DIIS residual : 0.20178153E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.24089912E-05. + Largest element of DIIS residual : -0.19116741E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.18406510E-05. + Largest element of DIIS residual : -0.14985818E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.15942267E-05. + Largest element of DIIS residual : -0.13997318E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.99877599E-06. + Largest element of DIIS residual : -0.78790290E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.10859059E-05. + Largest element of DIIS residual : -0.85087631E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.52260684E-06. + Largest element of DIIS residual : -0.32752038E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.44459725E-06. + Largest element of DIIS residual : -0.25654303E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.18895095E-06. + Largest element of DIIS residual : -0.10975788E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.10976597E-06. + Largest element of DIIS residual : -0.63145273E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.75657814E-07. + Largest element of DIIS residual : -0.53663417E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.49781620E-07. + Largest element of DIIS residual : -0.30430132E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.18519055E-07. + Largest element of DIIS residual : 0.16004718E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.20702513E-07. + Largest element of DIIS residual : -0.14186890E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.75083964E-08. + Largest element of DIIS residual : -0.74727903E-08. + Perturbed Lambda equations converged in 37 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 45 0 -0.0815106743 AA + 28 28 84 84 -0.0357058281 ABAB + 18 0 42 0 0.0321345150 AA + 41 41 140 139 0.0312540620 ABAB + 41 41 139 140 0.0312540620 ABAB + 41 38 139 112 0.0307952735 ABAB + 38 41 112 139 0.0307952735 ABAB + 15 0 42 0 0.0302762271 AA + 41 0 139 0 0.0294701180 AA + 38 38 113 112 0.0288400528 ABAB + 38 38 112 113 0.0288400528 ABAB + 38 28 112 84 -0.0287926125 ABAB + 28 38 84 112 -0.0287926125 ABAB + 38 38 112 112 -0.0271279323 ABAB + 41 41 139 139 -0.0271231955 ABAB + 28 28 85 84 0.0267912259 ABAB + 28 28 84 85 0.0267912259 ABAB + 28 0 85 0 -0.0257415019 AA + 12 0 48 0 0.0253128916 AA + 41 38 112 139 0.0248381450 ABAB + Total CCSD gradient is -0.195757487487903. + First-order density matrix is being calculated (Symmetry block 1, perturbation 8) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 9.7 seconds. + Calculation of the contributions of to dI(a,b)/dx required 45.9 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 13, 12) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 17, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.5372755421 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 117962.84/ 3726.81 seconds. +--executable xsdcc finished with status 0 in 3726.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.07/ 1.98 seconds. +--executable xanti finished with status 0 in 2.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.99/ 0.88 seconds. +--executable xbcktrn finished with status 0 in 0.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0075868449 + C #2 y 0.0043225041 + C #2 z -0.0014568682 + C #3 x -0.1087957307 + C #3 z 0.0072303217 + O #4 y -0.0097378709 + O #4 z 0.0046073975 + O #5 x 0.0810941189 + O #5 z -0.0027940060 + + + FE#1 0.0000000000 0.0000000000 -0.0075868449 + C #2 1 0.0000000000 0.0021612520 -0.0007284341 + C #2 2 0.0000000000 -0.0021612520 -0.0007284341 + C #3 1 -0.0543978653 0.0000000000 0.0036151608 + C #3 2 0.0543978653 0.0000000000 0.0036151608 + O #4 1 0.0000000000 -0.0048689354 0.0023036988 + O #4 2 0.0000000000 0.0048689354 0.0023036988 + O #5 1 0.0405470594 0.0000000000 -0.0013970030 + O #5 2 -0.0405470594 0.0000000000 -0.0013970030 + + + Evaluation of 2e integral derivatives required 53.65 seconds. + contribution to Hessian + -0.0075868449 0.0043225041 -0.0014568682 + -0.1087957307 0.0072303217 -0.0097378709 + 0.0046073975 0.0810941189 -0.0027940060 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 53.62/ 29.75 seconds. +--executable xvdint finished with status 0 in 29.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1083990 AO integral derivatives were read from file DIIII. + Transformation of first index required 1.0 seconds. + Transformation of remaining indices required 7.3 seconds. + 8365714 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2010682 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 13.5 seconds. + 15452954 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3835249 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 5.2 seconds. + Transformation of remaining indices required 26.2 seconds. + 30905908 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2738760 AO integral derivatives were read from file DIJKL. + Transformation of first index required 2.8 seconds. + Transformation of remaining indices required 20.8 seconds. + 22270440 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 9) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 9) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 77.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.16168504E-01. + Largest element of DIIS residual : 0.16168504E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.78260549E-02. + Largest element of DIIS residual : -0.56411674E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.50860085E-02. + Largest element of DIIS residual : 0.33104169E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.27238543E-02. + Largest element of DIIS residual : -0.24935799E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.19762768E-02. + Largest element of DIIS residual : -0.18185105E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.18561576E-02. + Largest element of DIIS residual : -0.17032915E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.12989741E-02. + Largest element of DIIS residual : -0.10930896E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.12055812E-02. + Largest element of DIIS residual : -0.91570933E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.70906276E-03. + Largest element of DIIS residual : -0.42960215E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.54569249E-03. + Largest element of DIIS residual : -0.28373243E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.23446858E-03. + Largest element of DIIS residual : -0.11926328E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.13848354E-03. + Largest element of DIIS residual : -0.71838619E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.72166252E-04. + Largest element of DIIS residual : -0.42602097E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.38605261E-04. + Largest element of DIIS residual : -0.32894127E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.39731309E-04. + Largest element of DIIS residual : -0.33966364E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.25488574E-04. + Largest element of DIIS residual : -0.22464585E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.30910524E-04. + Largest element of DIIS residual : -0.26608975E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.24019817E-04. + Largest element of DIIS residual : -0.21582378E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.22958216E-04. + Largest element of DIIS residual : -0.17547937E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.19464497E-04. + Largest element of DIIS residual : -0.13708874E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.12651137E-04. + Largest element of DIIS residual : -0.69972187E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.95863246E-05. + Largest element of DIIS residual : -0.48587135E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.22227220E-05. + Largest element of DIIS residual : -0.18557377E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.24895702E-05. + Largest element of DIIS residual : -0.12355293E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.10709805E-05. + Largest element of DIIS residual : -0.10069580E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.10737466E-05. + Largest element of DIIS residual : -0.79766876E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.91236468E-06. + Largest element of DIIS residual : -0.75512273E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.79265784E-06. + Largest element of DIIS residual : -0.37489017E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.63277913E-06. + Largest element of DIIS residual : -0.49281972E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.26297298E-06. + Largest element of DIIS residual : -0.22765167E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.25704496E-06. + Largest element of DIIS residual : -0.16380504E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.96705371E-07. + Largest element of DIIS residual : -0.73770701E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.57847944E-07. + Largest element of DIIS residual : -0.31413564E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.36971460E-07. + Largest element of DIIS residual : -0.30391992E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.26234130E-07. + Largest element of DIIS residual : -0.18721046E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.29231097E-07. + Largest element of DIIS residual : -0.26909729E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.17097649E-07. + Largest element of DIIS residual : -0.18280955E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.20249826E-07. + Largest element of DIIS residual : -0.17389660E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.17601192E-07. + Largest element of DIIS residual : -0.15743497E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.15308431E-07. + Largest element of DIIS residual : -0.11214881E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.12893101E-07. + Largest element of DIIS residual : -0.95060662E-08. + Perturbed amplitude equations converged in 41 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 42 0 -0.0364686238 AA + 28 0 109 0 -0.0217835197 AA + 15 0 46 0 0.0203966058 AA + 15 0 47 0 -0.0172118802 AA + 40 0 139 0 -0.0168602972 AA + 28 0 103 0 -0.0149782429 AA + 28 0 87 0 -0.0144823899 AA + 18 0 43 0 0.0136671176 AA + 28 0 84 0 0.0133628597 AA + 18 0 44 0 -0.0131418321 AA + 37 0 112 0 -0.0120537694 AA + 39 0 139 0 0.0118379035 AA + 15 0 48 0 -0.0116323238 AA + 28 0 101 0 -0.0112945436 AA + 28 0 85 0 0.0110385251 AA + 14 0 42 0 -0.0109099868 AA + 27 0 84 0 0.0102411850 AA + 16 0 46 0 0.0099370488 AA + 28 0 99 0 0.0096010215 AA + 15 0 43 0 0.0095883492 AA + Total CCSD gradient is 0.019000002061682. + norm of converged amps 0.28200862749809991 + special occupied indices: + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + Memory requirement in dtrp1rhfd 26873322 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 81930.27 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.17727564E-01. + Largest element of DIIS residual : 0.17727564E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.10380641E-01. + Largest element of DIIS residual : -0.55941012E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.44424439E-02. + Largest element of DIIS residual : 0.24892528E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.15864876E-02. + Largest element of DIIS residual : -0.12427342E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.17154822E-02. + Largest element of DIIS residual : -0.16392246E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.11876425E-02. + Largest element of DIIS residual : -0.10816072E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.12800640E-02. + Largest element of DIIS residual : -0.10781592E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.92120362E-03. + Largest element of DIIS residual : -0.79364487E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.80433896E-03. + Largest element of DIIS residual : -0.56933037E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.49323861E-03. + Largest element of DIIS residual : -0.30824817E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.31144579E-03. + Largest element of DIIS residual : -0.15763690E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.13471860E-03. + Largest element of DIIS residual : -0.68080242E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.68355960E-04. + Largest element of DIIS residual : -0.38232083E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.40060307E-04. + Largest element of DIIS residual : -0.33079675E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.26526307E-04. + Largest element of DIIS residual : -0.21381216E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.25774456E-04. + Largest element of DIIS residual : -0.25711345E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.19881373E-04. + Largest element of DIIS residual : -0.19176689E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.20572301E-04. + Largest element of DIIS residual : -0.19603419E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.16372361E-04. + Largest element of DIIS residual : -0.15143751E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.14422081E-04. + Largest element of DIIS residual : -0.11292356E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.10352672E-04. + Largest element of DIIS residual : -0.76393116E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.63132479E-05. + Largest element of DIIS residual : -0.34797909E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.45127407E-05. + Largest element of DIIS residual : -0.26304556E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.15643049E-05. + Largest element of DIIS residual : -0.11059255E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.15281115E-05. + Largest element of DIIS residual : -0.10441083E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.90829291E-06. + Largest element of DIIS residual : -0.87995342E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.90257942E-06. + Largest element of DIIS residual : -0.75663992E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.85913859E-06. + Largest element of DIIS residual : -0.84487727E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.70235774E-06. + Largest element of DIIS residual : -0.61713670E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.68151764E-06. + Largest element of DIIS residual : -0.60950248E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.47060605E-06. + Largest element of DIIS residual : -0.40556821E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.38058085E-06. + Largest element of DIIS residual : -0.25086733E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.22305010E-06. + Largest element of DIIS residual : -0.14746845E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.10866587E-06. + Largest element of DIIS residual : -0.58429399E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.86240353E-07. + Largest element of DIIS residual : -0.67985020E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.41952350E-07. + Largest element of DIIS residual : -0.35285625E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.52960974E-07. + Largest element of DIIS residual : -0.45470260E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.42216225E-07. + Largest element of DIIS residual : -0.41650466E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.40809363E-07. + Largest element of DIIS residual : -0.33863464E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.37678759E-07. + Largest element of DIIS residual : -0.34760501E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.27907170E-07. + Largest element of DIIS residual : -0.23824693E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.26418357E-07. + Largest element of DIIS residual : -0.20177968E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.14676738E-07. + Largest element of DIIS residual : -0.10150946E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.11523017E-07. + Largest element of DIIS residual : -0.62281103E-08. + Perturbed Lambda equations converged in 44 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 42 0 -0.0223990638 AA + 28 0 109 0 -0.0146743374 AA + 15 0 46 0 0.0145358253 AA + 18 0 47 0 0.0133527999 AA + 28 28 109 84 0.0122361080 ABAB + 28 28 84 109 0.0122361080 ABAB + 15 0 47 0 -0.0118362798 AA + 41 28 139 109 -0.0097376123 ABAB + 28 41 109 139 -0.0097376123 ABAB + 28 28 103 84 0.0096351206 ABAB + 28 28 84 103 0.0096351206 ABAB + 18 0 44 0 -0.0094644597 AA + 15 15 109 84 0.0091297240 ABAB + 15 15 84 109 0.0091297240 ABAB + 15 0 48 0 -0.0087645428 AA + 18 0 46 0 -0.0087536023 AA + 17 0 46 0 -0.0087491259 AA + 14 0 45 0 -0.0086669567 AA + 14 0 42 0 -0.0084915044 AA + 28 0 87 0 -0.0082093488 AA + Total CCSD gradient is 0.024316653882439. + First-order density matrix is being calculated (Symmetry block 1, perturbation 9) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 10.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 46.7 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0381119973 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 90983.45/ 2885.97 seconds. +--executable xsdcc finished with status 0 in 2886.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.06/ 2.28 seconds. +--executable xanti finished with status 0 in 2.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.61/ 0.81 seconds. +--executable xbcktrn finished with status 0 in 0.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0048548551 + C #2 y -0.0018465502 + C #2 z -0.0032748297 + C #3 x 0.0050475577 + C #3 z -0.0560856200 + O #4 y 0.0008786616 + O #4 z -0.0000269304 + O #5 x -0.0013165182 + O #5 z 0.0642422351 + + + FE#1 0.0000000000 0.0000000000 -0.0048548551 + C #2 1 0.0000000000 -0.0009232751 -0.0016374149 + C #2 2 0.0000000000 0.0009232751 -0.0016374149 + C #3 1 0.0025237789 0.0000000000 -0.0280428100 + C #3 2 -0.0025237789 0.0000000000 -0.0280428100 + O #4 1 0.0000000000 0.0004393308 -0.0000134652 + O #4 2 0.0000000000 -0.0004393308 -0.0000134652 + O #5 1 -0.0006582591 0.0000000000 0.0321211176 + O #5 2 0.0006582591 0.0000000000 0.0321211176 + + + Evaluation of 2e integral derivatives required 52.36 seconds. + contribution to Hessian + -0.0048548551 -0.0018465502 -0.0032748297 + 0.0050475577 -0.0560856200 0.0008786616 + -0.0000269304 -0.0013165182 0.0642422351 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 52.33/ 29.70 seconds. +--executable xvdint finished with status 0 in 29.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3042527 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 2.6 seconds. + Transformation of remaining indices required 32.5 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2291438 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 19.0 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4478973 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.3 seconds. + Transformation of remaining indices required 34.2 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 74.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.14717106E+00. + Largest element of DIIS residual : 0.14717106E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.87331098E-01. + Largest element of DIIS residual : 0.21041270E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.17773272E-01. + Largest element of DIIS residual : 0.15280986E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.11009995E-01. + Largest element of DIIS residual : 0.76908875E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.70887698E-02. + Largest element of DIIS residual : 0.46311563E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.45016476E-02. + Largest element of DIIS residual : 0.24751384E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.12456561E-02. + Largest element of DIIS residual : -0.90563923E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.10439630E-02. + Largest element of DIIS residual : -0.81754144E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.75966699E-03. + Largest element of DIIS residual : -0.59694010E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.62849528E-03. + Largest element of DIIS residual : -0.50118219E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.47605962E-03. + Largest element of DIIS residual : -0.34290715E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.30467735E-03. + Largest element of DIIS residual : -0.21104288E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.22099368E-03. + Largest element of DIIS residual : -0.14707451E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.10554236E-03. + Largest element of DIIS residual : 0.62516938E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.72523128E-04. + Largest element of DIIS residual : -0.35447035E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.29034920E-04. + Largest element of DIIS residual : -0.22361309E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.27930338E-04. + Largest element of DIIS residual : -0.15222362E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.15437330E-04. + Largest element of DIIS residual : -0.12402401E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.12217076E-04. + Largest element of DIIS residual : -0.86274709E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.93380265E-05. + Largest element of DIIS residual : -0.69293864E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.59032033E-05. + Largest element of DIIS residual : -0.38858063E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.42732846E-05. + Largest element of DIIS residual : -0.25238691E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.19501222E-05. + Largest element of DIIS residual : -0.14581845E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.15073886E-05. + Largest element of DIIS residual : 0.99129526E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.67610935E-06. + Largest element of DIIS residual : -0.48713349E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.46644598E-06. + Largest element of DIIS residual : -0.31649769E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.30823987E-06. + Largest element of DIIS residual : -0.28236132E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.24172542E-06. + Largest element of DIIS residual : -0.19023012E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.19819852E-06. + Largest element of DIIS residual : -0.17230968E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.12753312E-06. + Largest element of DIIS residual : -0.10822623E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.10024603E-06. + Largest element of DIIS residual : -0.82800588E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.67928961E-07. + Largest element of DIIS residual : -0.47999583E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.48136186E-07. + Largest element of DIIS residual : -0.24000621E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.26979538E-07. + Largest element of DIIS residual : -0.18887211E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.19414726E-07. + Largest element of DIIS residual : -0.11264618E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.12740221E-07. + Largest element of DIIS residual : -0.94589970E-08. + Perturbed amplitude equations converged in 36 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 45 0 0.1279624988 AA + 28 0 47 0 0.0751498667 AA + 28 0 42 0 -0.0707636302 AA + 41 0 127 0 -0.0545319129 AA + 28 0 43 0 0.0540551741 AA + 28 18 84 84 -0.0536946340 ABAB + 18 28 84 84 -0.0536946340 ABAB + 41 41 139 127 -0.0534304295 ABAB + 41 41 127 139 -0.0534304295 ABAB + 28 0 51 0 -0.0529599194 AA + 41 41 139 130 -0.0502916146 ABAB + 41 41 130 139 -0.0502916146 ABAB + 17 0 84 0 0.0478314736 AA + 41 0 130 0 -0.0472795960 AA + 41 0 116 0 -0.0441708077 AA + 41 0 128 0 -0.0441317941 AA + 41 18 139 84 0.0436665801 ABAB + 18 41 84 139 0.0436665801 ABAB + 18 18 84 45 0.0431659669 ABAB + 18 18 45 84 0.0431659669 ABAB + norm of converged amps 0.78338969950280513 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 97336.05 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.16360184E+00. + Largest element of DIIS residual : 0.16360184E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.10133392E+00. + Largest element of DIIS residual : 0.16271087E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.15205582E-01. + Largest element of DIIS residual : 0.10886426E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.96178498E-02. + Largest element of DIIS residual : 0.84233527E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.56371116E-02. + Largest element of DIIS residual : 0.36738250E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.46189275E-02. + Largest element of DIIS residual : 0.26443540E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.20519457E-02. + Largest element of DIIS residual : 0.15784022E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.13489313E-02. + Largest element of DIIS residual : 0.12566980E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.11712659E-02. + Largest element of DIIS residual : 0.95875794E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.88209356E-03. + Largest element of DIIS residual : 0.76247685E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.68322417E-03. + Largest element of DIIS residual : 0.48176879E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.46574273E-03. + Largest element of DIIS residual : 0.32733218E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.26314559E-03. + Largest element of DIIS residual : 0.16162970E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.16666290E-03. + Largest element of DIIS residual : 0.10996548E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.78601716E-04. + Largest element of DIIS residual : 0.56104421E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.51723339E-04. + Largest element of DIIS residual : 0.42834827E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.35362015E-04. + Largest element of DIIS residual : 0.31721829E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.27868816E-04. + Largest element of DIIS residual : 0.26637194E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.25645066E-04. + Largest element of DIIS residual : 0.25769002E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.22253870E-04. + Largest element of DIIS residual : 0.21428879E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.20786439E-04. + Largest element of DIIS residual : 0.19414858E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.16822704E-04. + Largest element of DIIS residual : 0.14141401E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.13030196E-04. + Largest element of DIIS residual : 0.97273270E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.84306123E-05. + Largest element of DIIS residual : 0.56812468E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.49008507E-05. + Largest element of DIIS residual : 0.28282998E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.26649269E-05. + Largest element of DIIS residual : 0.18769790E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.15529457E-05. + Largest element of DIIS residual : 0.14175693E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.11764085E-05. + Largest element of DIIS residual : -0.11653496E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.10099178E-05. + Largest element of DIIS residual : 0.10379962E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.10143636E-05. + Largest element of DIIS residual : 0.11039306E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.99213754E-06. + Largest element of DIIS residual : 0.10228527E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.94110401E-06. + Largest element of DIIS residual : 0.90978625E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.78259442E-06. + Largest element of DIIS residual : 0.62023109E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.55214381E-06. + Largest element of DIIS residual : 0.39337494E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.34176372E-06. + Largest element of DIIS residual : 0.21088088E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.18020776E-06. + Largest element of DIIS residual : -0.12944325E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.92560299E-07. + Largest element of DIIS residual : -0.11569480E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.62707656E-07. + Largest element of DIIS residual : -0.59681234E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.72125118E-07. + Largest element of DIIS residual : 0.55227869E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.50461847E-07. + Largest element of DIIS residual : 0.56843677E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.57362662E-07. + Largest element of DIIS residual : 0.56985264E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.54671995E-07. + Largest element of DIIS residual : 0.53941535E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.45434446E-07. + Largest element of DIIS residual : 0.37175228E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.38173892E-07. + Largest element of DIIS residual : 0.27235655E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.20151098E-07. + Largest element of DIIS residual : 0.12417604E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.13742450E-07. + Largest element of DIIS residual : -0.79659255E-08. + Perturbed Lambda equations converged in 46 iterations. + Dominant contributions to perturbed wavefunction: + 28 18 84 84 -0.0819611429 ABAB + 18 28 84 84 -0.0819611429 ABAB + 41 41 139 127 -0.0779756597 ABAB + 41 41 127 139 -0.0779756597 ABAB + 41 41 139 130 -0.0717715787 ABAB + 41 41 130 139 -0.0717715787 ABAB + 41 18 139 84 0.0629194144 ABAB + 18 41 84 139 0.0629194144 ABAB + 28 0 45 0 0.0627375624 AA + 18 18 84 45 0.0625686626 ABAB + 18 18 45 84 0.0625686626 ABAB + 41 41 139 128 -0.0608131115 ABAB + 41 41 128 139 -0.0608131115 ABAB + 41 41 139 116 -0.0604263267 ABAB + 41 41 116 139 -0.0604263267 ABAB + 41 41 139 138 -0.0585831714 ABAB + 41 41 138 139 -0.0585831714 ABAB + 18 18 84 42 -0.0524804855 ABAB + 18 18 42 84 -0.0524804855 ABAB + 28 28 84 45 -0.0512775337 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 2) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 35.9 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 6) + @FORMDXIJ-I, Using CC response density for pair ( 5, 10) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + dD(ij)/dx contribution from formdxij + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000018369 -0.00000000049503 -0.00000024715844 -0.00000008869782 + -0.00000002600316 0.00000041092490 -0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000001265482 0.00000192766008 + 0.00001268653050 0.00000601484944 -0.00000036315553 -0.00002823707091 + 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 + 0.00000053961221 0.00001193878729 0.00002138916471 0.00001388568443 + 0.00001088677276 0.00000488409990 0.00000000000000 0.00000000000000 + 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 106500.26/ 3371.57 seconds. +--executable xsdcc finished with status 0 in 3371.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 5.66/ 1.90 seconds. +--executable xanti finished with status 0 in 1.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.10/ 1.17 seconds. +--executable xbcktrn finished with status 0 in 1.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0164286951 0.0000000000 0.0000000000 + C #2 1 0.0316087488 0.0000000000 0.0000000000 + C #2 2 0.0316087488 0.0000000000 0.0000000000 + C #3 1 -0.0057027471 0.0000000000 0.0054888009 + C #3 2 -0.0057027471 0.0000000000 -0.0054888009 + O #4 1 -0.0295792893 0.0000000000 0.0000000000 + O #4 2 -0.0295792893 0.0000000000 0.0000000000 + O #5 1 -0.0045410599 0.0000000000 0.0012240842 + O #5 2 -0.0045410599 0.0000000000 -0.0012240842 + + + Evaluation of 2e integral derivatives required 54.94 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0164286951 0.0632174976 -0.0114054941 + 0.0109776018 -0.0591585786 -0.0090821199 + 0.0024481684 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 54.92/ 29.98 seconds. +--executable xvdint finished with status 0 in 30.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3669164 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.1 seconds. + Transformation of remaining indices required 28.8 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2119947 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.6 seconds. + Transformation of remaining indices required 19.7 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4142161 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.3 seconds. + Transformation of remaining indices required 34.8 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 75.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.19715677E+00. + Largest element of DIIS residual : 0.19715677E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.18298366E+00. + Largest element of DIIS residual : -0.21182502E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.33937475E-01. + Largest element of DIIS residual : -0.26833939E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.19776678E-01. + Largest element of DIIS residual : -0.11402791E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.21712034E-01. + Largest element of DIIS residual : -0.14343366E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.14402205E-01. + Largest element of DIIS residual : -0.74506511E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11184696E-01. + Largest element of DIIS residual : -0.79199172E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.68430024E-02. + Largest element of DIIS residual : -0.39720958E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.50343527E-02. + Largest element of DIIS residual : -0.22959551E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.23546131E-02. + Largest element of DIIS residual : -0.12271562E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.94174809E-03. + Largest element of DIIS residual : -0.75599046E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.75088537E-03. + Largest element of DIIS residual : -0.51103082E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.42762544E-03. + Largest element of DIIS residual : -0.29921518E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.38541629E-03. + Largest element of DIIS residual : -0.19789684E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.18828033E-03. + Largest element of DIIS residual : -0.11646476E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.17973221E-03. + Largest element of DIIS residual : -0.73254114E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.90248502E-04. + Largest element of DIIS residual : -0.33934153E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.31750260E-04. + Largest element of DIIS residual : -0.28592336E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.22267027E-04. + Largest element of DIIS residual : -0.11112619E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.11896936E-04. + Largest element of DIIS residual : -0.10617777E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.88116487E-05. + Largest element of DIIS residual : -0.61350266E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.55494272E-05. + Largest element of DIIS residual : -0.40017376E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.31760170E-05. + Largest element of DIIS residual : -0.18264687E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.24228110E-05. + Largest element of DIIS residual : -0.14912814E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.17834187E-05. + Largest element of DIIS residual : -0.92876628E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.11474498E-05. + Largest element of DIIS residual : -0.71505901E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.52962885E-06. + Largest element of DIIS residual : -0.36204330E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.38699436E-06. + Largest element of DIIS residual : -0.21386297E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.14696782E-06. + Largest element of DIIS residual : -0.10753960E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10172138E-06. + Largest element of DIIS residual : -0.81442167E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.78840699E-07. + Largest element of DIIS residual : -0.79070604E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.58816848E-07. + Largest element of DIIS residual : -0.44777324E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.37865264E-07. + Largest element of DIIS residual : -0.31193680E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.23761481E-07. + Largest element of DIIS residual : -0.15849807E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.15880999E-07. + Largest element of DIIS residual : -0.10218758E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.57964490E-08. + Largest element of DIIS residual : -0.48447919E-08. + Perturbed amplitude equations converged in 36 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 139 0 -0.2373454732 AA + 41 0 113 0 -0.1754620688 AA + 28 0 42 0 -0.1750986358 AA + 28 0 45 0 -0.1267912572 AA + 41 0 111 0 -0.1153195395 AA + 15 0 84 0 -0.0945102440 AA + 35 0 139 0 -0.0924327119 AA + 25 0 42 0 0.0774208585 AA + 28 0 44 0 -0.0740991626 AA + 39 0 112 0 -0.0697763297 AA + 27 0 46 0 0.0696757863 AA + 28 28 84 42 0.0678249792 ABAB + 28 28 42 84 0.0678249792 ABAB + 18 0 84 0 0.0666647543 AA + 27 0 47 0 -0.0664441549 AA + 26 0 46 0 0.0633120673 AA + 27 0 48 0 -0.0604854765 AA + 25 0 47 0 -0.0580497206 AA + 41 38 139 139 0.0560631317 ABAB + 38 41 139 139 0.0560631317 ABAB + norm of converged amps 0.76767924220415984 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 6 8 + 2 2 + @GTSPECIN-I, Orbital 15 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 17 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 2 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 24 is mixed with 3 degenerate partners by the perturbation. + 12 13 14 + 1 1 1 + @GTSPECIN-I, Orbital 25 is mixed with 3 degenerate partners by the perturbation. + 15 16 17 + 1 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 3 degenerate partners by the perturbation. + 14 15 16 + 1 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 15 17 + 1 1 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 36 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 3 3 3 + @GTSPECIN-I, Orbital 40 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 3 3 3 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 167769.34 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.19591808E+00. + Largest element of DIIS residual : -0.19591808E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.18499565E+00. + Largest element of DIIS residual : -0.22297888E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.20546439E-01. + Largest element of DIIS residual : -0.19825329E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.10315601E-01. + Largest element of DIIS residual : -0.68240308E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.11915611E-01. + Largest element of DIIS residual : -0.93554006E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.81961680E-02. + Largest element of DIIS residual : -0.54508455E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.70173066E-02. + Largest element of DIIS residual : -0.55928056E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.45488372E-02. + Largest element of DIIS residual : -0.35204691E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.37352101E-02. + Largest element of DIIS residual : -0.21805371E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.20441915E-02. + Largest element of DIIS residual : -0.12878151E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.10773091E-02. + Largest element of DIIS residual : -0.47609984E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.68916456E-03. + Largest element of DIIS residual : -0.44171553E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.31611233E-03. + Largest element of DIIS residual : -0.26502616E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.25943428E-03. + Largest element of DIIS residual : -0.20904528E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.13860864E-03. + Largest element of DIIS residual : -0.14344688E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.17279104E-03. + Largest element of DIIS residual : -0.13351295E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.14437960E-03. + Largest element of DIIS residual : -0.12966885E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.11693632E-03. + Largest element of DIIS residual : -0.94800908E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.10024723E-03. + Largest element of DIIS residual : -0.77465217E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.55512614E-04. + Largest element of DIIS residual : -0.38131175E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.43050337E-04. + Largest element of DIIS residual : -0.28795142E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.19257223E-04. + Largest element of DIIS residual : -0.14923453E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.12938411E-04. + Largest element of DIIS residual : -0.10519959E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.96762192E-05. + Largest element of DIIS residual : -0.81384870E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.68831215E-05. + Largest element of DIIS residual : -0.55177901E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.65865743E-05. + Largest element of DIIS residual : -0.69829055E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.54162544E-05. + Largest element of DIIS residual : -0.45029934E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.54071809E-05. + Largest element of DIIS residual : -0.48879998E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.36810031E-05. + Largest element of DIIS residual : -0.32442883E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.33416747E-05. + Largest element of DIIS residual : -0.25773844E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.19104443E-05. + Largest element of DIIS residual : -0.14858973E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.12714796E-05. + Largest element of DIIS residual : -0.86933842E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.90554345E-06. + Largest element of DIIS residual : -0.65956625E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.61407306E-06. + Largest element of DIIS residual : -0.55580801E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.48187692E-06. + Largest element of DIIS residual : -0.45515734E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.32747188E-06. + Largest element of DIIS residual : -0.29365198E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.37042974E-06. + Largest element of DIIS residual : -0.30867963E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.31160789E-06. + Largest element of DIIS residual : -0.29827430E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.25435451E-06. + Largest element of DIIS residual : -0.20819206E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.23921718E-06. + Largest element of DIIS residual : -0.20598779E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.15027403E-06. + Largest element of DIIS residual : -0.10396988E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.13271248E-06. + Largest element of DIIS residual : -0.90633048E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.67785486E-07. + Largest element of DIIS residual : -0.57191918E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.52255257E-07. + Largest element of DIIS residual : -0.44114453E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.37882556E-07. + Largest element of DIIS residual : -0.32873009E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.27983733E-07. + Largest element of DIIS residual : -0.23196075E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.25835516E-07. + Largest element of DIIS residual : -0.24398648E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.16168982E-07. + Largest element of DIIS residual : -0.16398771E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.17626722E-07. + Largest element of DIIS residual : -0.16406084E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.13154058E-07. + Largest element of DIIS residual : -0.12956632E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.10701618E-07. + Largest element of DIIS residual : -0.85816397E-08. + Perturbed Lambda equations converged in 51 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 139 0 -0.2035855495 AA + 28 28 84 42 0.1109158800 ABAB + 28 28 42 84 0.1109158800 ABAB + 41 0 113 0 -0.1059421258 AA + 28 0 45 0 -0.0824767461 AA + 38 28 139 84 -0.0718268995 ABAB + 28 38 84 139 -0.0718268995 ABAB + 41 0 111 0 -0.0703654790 AA + 41 38 139 139 0.0667666440 ABAB + 38 41 139 139 0.0667666440 ABAB + 18 0 84 0 0.0603385686 AA + 28 28 84 44 0.0601416254 ABAB + 28 28 44 84 0.0601416254 ABAB + 41 28 112 84 0.0581221590 ABAB + 28 41 84 112 0.0581221590 ABAB + 28 28 84 45 0.0566718150 ABAB + 28 28 45 84 0.0566718150 ABAB + 41 41 139 112 -0.0549806990 ABAB + 41 41 112 139 -0.0549806990 ABAB + 38 38 139 113 0.0533397243 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 3) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 9.4 seconds. + Calculation of the contributions of to dI(a,b)/dx required 35.7 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 6) + @FORMDXIJ-I, Using CC response density for pair ( 5, 10) + @FORMDXIJ-I, Using CC response density for pair ( 6, 12) + @FORMDXIJ-I, Using CC response density for pair ( 6, 13) + @FORMDXIJ-I, Using CC response density for pair ( 6, 14) + @FORMDXIJ-I, Using CC response density for pair ( 7, 15) + @FORMDXIJ-I, Using CC response density for pair ( 7, 16) + @FORMDXIJ-I, Using CC response density for pair ( 7, 17) + @FORMDXIJ-I, Using CC response density for pair ( 8, 14) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 16) + @FORMDXIJ-I, Using CC response density for pair ( 9, 15) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 10, 18) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000004040088 -0.00000000993451 -0.00000053211088 -0.00000015604498 + -0.00000038335053 -0.00000004453717 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000125282638 0.00000315996604 + 0.00001856144656 0.00000652330424 0.00001221966767 -0.00000825655209 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000233175569 0.00000335524067 -0.00006423081539 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 176990.68/ 5575.13 seconds. +--executable xsdcc finished with status 0 in 5575.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.07/ 2.01 seconds. +--executable xanti finished with status 0 in 2.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.02/ 0.78 seconds. +--executable xbcktrn finished with status 0 in 0.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 -0.1706602671 0.0000000000 0.0000000000 + C #2 1 -0.0043419397 0.0000000000 0.0000000000 + C #2 2 -0.0043419397 0.0000000000 0.0000000000 + C #3 1 0.1107432397 0.0000000000 -0.0142697539 + C #3 2 0.1107432397 0.0000000000 0.0142697539 + O #4 1 0.0008615291 0.0000000000 0.0000000000 + O #4 2 0.0008615291 0.0000000000 0.0000000000 + O #5 1 -0.0219326955 0.0000000000 -0.0010151116 + O #5 2 -0.0219326955 0.0000000000 0.0010151116 + + + Evaluation of 2e integral derivatives required 57.50 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.1706602671 -0.0086838794 0.2214864793 + -0.0285395078 0.0017230581 -0.0438653909 + -0.0020302233 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 57.47/ 30.13 seconds. +--executable xvdint finished with status 0 in 30.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3674309 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.1 seconds. + Transformation of remaining indices required 29.6 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2121581 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.6 seconds. + Transformation of remaining indices required 18.8 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4144586 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.1 seconds. + Transformation of remaining indices required 33.8 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 75.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.43821765E-01. + Largest element of DIIS residual : -0.43821765E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.34522578E-01. + Largest element of DIIS residual : 0.99494758E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.85795593E-02. + Largest element of DIIS residual : 0.76120468E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.30008527E-02. + Largest element of DIIS residual : -0.25980288E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.49951060E-02. + Largest element of DIIS residual : 0.40706055E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.28259711E-02. + Largest element of DIIS residual : 0.18035523E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.30151050E-02. + Largest element of DIIS residual : 0.21096471E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.21202751E-02. + Largest element of DIIS residual : 0.12599122E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.15699577E-02. + Largest element of DIIS residual : 0.73359514E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.92655125E-03. + Largest element of DIIS residual : 0.46727446E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.38482855E-03. + Largest element of DIIS residual : 0.26648585E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.31227983E-03. + Largest element of DIIS residual : 0.13949584E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.11429929E-03. + Largest element of DIIS residual : 0.11155261E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.12001401E-03. + Largest element of DIIS residual : 0.39186181E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.34252565E-04. + Largest element of DIIS residual : 0.30949325E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.39459068E-04. + Largest element of DIIS residual : 0.20043014E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.20831554E-04. + Largest element of DIIS residual : 0.90664407E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.84106044E-05. + Largest element of DIIS residual : 0.68457577E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.46052377E-05. + Largest element of DIIS residual : -0.30713546E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.27120637E-05. + Largest element of DIIS residual : 0.25537886E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.19274208E-05. + Largest element of DIIS residual : 0.13537200E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.11685950E-05. + Largest element of DIIS residual : 0.84629684E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.67526873E-06. + Largest element of DIIS residual : 0.49866331E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.36544681E-06. + Largest element of DIIS residual : 0.28783330E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.38886527E-06. + Largest element of DIIS residual : 0.17495714E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.30672437E-06. + Largest element of DIIS residual : 0.22223326E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.11172597E-06. + Largest element of DIIS residual : 0.92724537E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.12865451E-06. + Largest element of DIIS residual : 0.54322012E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.30988926E-07. + Largest element of DIIS residual : 0.29023435E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.18208715E-07. + Largest element of DIIS residual : 0.16250355E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.16622424E-07. + Largest element of DIIS residual : 0.15131618E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.11830417E-07. + Largest element of DIIS residual : 0.10258528E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.75976819E-08. + Largest element of DIIS residual : 0.60618797E-08. + Perturbed amplitude equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 72 0 -0.0794762097 AA + 28 0 68 0 -0.0738405123 AA + 28 0 81 0 -0.0706605956 AA + 28 0 52 0 -0.0704754420 AA + 28 0 47 0 -0.0672308265 AA + 17 0 84 0 -0.0625824158 AA + 28 0 42 0 0.0586993712 AA + 41 0 113 0 0.0480286651 AA + 17 0 99 0 -0.0448650801 AA + 28 0 46 0 0.0443744108 AA + 28 0 67 0 -0.0441383520 AA + 28 0 78 0 -0.0431329406 AA + 18 0 99 0 -0.0424301109 AA + 28 28 84 72 0.0415169639 ABAB + 28 28 72 84 0.0415169639 ABAB + 40 0 113 0 0.0407995165 AA + 28 28 84 81 0.0393412366 ABAB + 28 28 81 84 0.0393412366 ABAB + 15 0 99 0 -0.0387021611 AA + 28 28 84 68 0.0385816547 ABAB + norm of converged amps 0.70810306508849075 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 105018.03 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.45342711E-01. + Largest element of DIIS residual : -0.45342711E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.36247088E-01. + Largest element of DIIS residual : -0.91095679E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.77306802E-02. + Largest element of DIIS residual : 0.78178741E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.27322925E-02. + Largest element of DIIS residual : -0.22892241E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.44382338E-02. + Largest element of DIIS residual : 0.37838989E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.26441876E-02. + Largest element of DIIS residual : 0.20455892E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.26846822E-02. + Largest element of DIIS residual : 0.21049669E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.18879251E-02. + Largest element of DIIS residual : 0.14482691E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.14717994E-02. + Largest element of DIIS residual : 0.79526318E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.81825674E-03. + Largest element of DIIS residual : 0.45784086E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.35592093E-03. + Largest element of DIIS residual : 0.25719838E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.24835883E-03. + Largest element of DIIS residual : -0.13785612E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.12875805E-03. + Largest element of DIIS residual : 0.10728171E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.83056863E-04. + Largest element of DIIS residual : 0.47990860E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.44560737E-04. + Largest element of DIIS residual : 0.34546073E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.42315125E-04. + Largest element of DIIS residual : 0.26113317E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.34780309E-04. + Largest element of DIIS residual : 0.28317826E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.25771970E-04. + Largest element of DIIS residual : 0.17395462E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.22625075E-04. + Largest element of DIIS residual : 0.17521378E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.10641138E-04. + Largest element of DIIS residual : 0.80883589E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.91404316E-05. + Largest element of DIIS residual : 0.59257115E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.40625209E-05. + Largest element of DIIS residual : 0.29052888E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.26172543E-05. + Largest element of DIIS residual : 0.18197732E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.15849201E-05. + Largest element of DIIS residual : 0.14540336E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.12328267E-05. + Largest element of DIIS residual : 0.10693401E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.10926758E-05. + Largest element of DIIS residual : 0.10667298E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.73123864E-06. + Largest element of DIIS residual : 0.65754928E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.80519797E-06. + Largest element of DIIS residual : 0.71471136E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.64404544E-06. + Largest element of DIIS residual : 0.58867377E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.56901464E-06. + Largest element of DIIS residual : 0.39972278E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.43673942E-06. + Largest element of DIIS residual : 0.35294078E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.23507961E-06. + Largest element of DIIS residual : 0.14542637E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.21840969E-06. + Largest element of DIIS residual : 0.13127435E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.77093465E-07. + Largest element of DIIS residual : 0.57352962E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.63313716E-07. + Largest element of DIIS residual : 0.46127885E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.42120169E-07. + Largest element of DIIS residual : 0.40464854E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.36804648E-07. + Largest element of DIIS residual : 0.34155339E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.39613405E-07. + Largest element of DIIS residual : 0.42094053E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.25696288E-07. + Largest element of DIIS residual : 0.24644670E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.29331812E-07. + Largest element of DIIS residual : 0.25396888E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.21780131E-07. + Largest element of DIIS residual : 0.18529416E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.17570005E-07. + Largest element of DIIS residual : 0.12551336E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.12037001E-07. + Largest element of DIIS residual : 0.94277921E-08. + Perturbed Lambda equations converged in 43 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 99 0 0.0827539815 AA + 28 28 84 72 0.0621472299 ABAB + 28 28 72 84 0.0621472299 ABAB + 18 18 99 42 0.0610218073 ABAB + 18 18 42 99 0.0610218073 ABAB + 38 38 99 42 0.0602406685 ABAB + 38 38 42 99 0.0602406685 ABAB + 28 28 84 68 0.0595348309 ABAB + 28 28 68 84 0.0595348309 ABAB + 28 28 84 81 0.0579954768 ABAB + 28 28 81 84 0.0579954768 ABAB + 41 28 139 72 -0.0479440350 ABAB + 28 41 72 139 -0.0479440350 ABAB + 28 28 84 52 0.0468056599 ABAB + 28 28 52 84 0.0468056599 ABAB + 18 0 87 0 0.0466921186 AA + 18 0 103 0 0.0459537187 AA + 17 0 84 0 -0.0458822356 AA + 41 28 139 68 -0.0455947090 ABAB + 28 41 68 139 -0.0455947090 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 4) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.9 seconds. + Calculation of the contributions of to dI(a,b)/dx required 38.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 6) + @FORMDXIJ-I, Using CC response density for pair ( 5, 10) + @FORMDXIJ-I, Using CC response density for pair ( 7, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000436292 0.00000025821606 0.00000002633947 -0.00000008347636 + 0.00000003279719 0.00000017236597 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000017087859 -0.00000716221316 + 0.00000283429806 0.00000219538409 -0.00000156645298 -0.00000869499888 + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000183756375 0.00001201021885 0.00002164179594 -0.00000402698385 + 0.00000671905631 -0.00000667257090 -0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00001076478528 0.00003023630744 + 0.00000686169125 0.00001303066437 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.2126603790 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 114313.53/ 3617.44 seconds. +--executable xsdcc finished with status 0 in 3617.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.49/ 1.98 seconds. +--executable xanti finished with status 0 in 2.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.75/ 0.70 seconds. +--executable xbcktrn finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0332229999 0.0000000000 0.0000000000 + C #2 1 0.0006240796 0.0000000000 0.0000000000 + C #2 2 0.0006240796 0.0000000000 0.0000000000 + C #3 1 -0.0145556805 0.0000000000 0.0395691390 + C #3 2 -0.0145556805 0.0000000000 -0.0395691390 + O #4 1 0.0001919106 0.0000000000 0.0000000000 + O #4 2 0.0001919106 0.0000000000 0.0000000000 + O #5 1 -0.0028718097 0.0000000000 -0.0330823479 + O #5 2 -0.0028718097 0.0000000000 0.0330823479 + + + Evaluation of 2e integral derivatives required 56.15 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0332229999 0.0012481592 -0.0291113609 + 0.0791382780 0.0003838212 -0.0057436194 + -0.0661646958 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 56.14/ 30.08 seconds. +--executable xvdint finished with status 0 in 30.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 2964594 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 2.6 seconds. + Transformation of remaining indices required 28.8 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2234974 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 19.8 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4358243 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.1 seconds. + Transformation of remaining indices required 35.1 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 5) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 5) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 74.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.47621223E-01. + Largest element of DIIS residual : -0.47621223E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.26575845E-01. + Largest element of DIIS residual : -0.71743962E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.71652369E-02. + Largest element of DIIS residual : -0.43190026E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.37158367E-02. + Largest element of DIIS residual : -0.32462114E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.21989892E-02. + Largest element of DIIS residual : -0.14255317E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.20145037E-02. + Largest element of DIIS residual : -0.11316691E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.73252917E-03. + Largest element of DIIS residual : 0.67169864E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.67036745E-03. + Largest element of DIIS residual : 0.54970985E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.49045899E-03. + Largest element of DIIS residual : 0.39152205E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.35899430E-03. + Largest element of DIIS residual : 0.28959910E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.27073937E-03. + Largest element of DIIS residual : 0.20233662E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.17972359E-03. + Largest element of DIIS residual : 0.11656274E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.11557145E-03. + Largest element of DIIS residual : 0.70254623E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.55120132E-04. + Largest element of DIIS residual : 0.31432199E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.35317748E-04. + Largest element of DIIS residual : 0.22649876E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.19772345E-04. + Largest element of DIIS residual : 0.16114302E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.16493292E-04. + Largest element of DIIS residual : 0.13718823E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.12088162E-04. + Largest element of DIIS residual : 0.11689437E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.10621671E-04. + Largest element of DIIS residual : 0.95785373E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.88421172E-05. + Largest element of DIIS residual : 0.79808800E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.69584720E-05. + Largest element of DIIS residual : 0.57981896E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.55387045E-05. + Largest element of DIIS residual : 0.41825061E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.36322623E-05. + Largest element of DIIS residual : 0.26658320E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.26812811E-05. + Largest element of DIIS residual : 0.16153424E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.13328385E-05. + Largest element of DIIS residual : 0.90315056E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.96691547E-06. + Largest element of DIIS residual : 0.71925616E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.65316276E-06. + Largest element of DIIS residual : 0.55806339E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.51438021E-06. + Largest element of DIIS residual : 0.38492447E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.38881951E-06. + Largest element of DIIS residual : 0.35576541E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.28940789E-06. + Largest element of DIIS residual : 0.25080251E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.25065199E-06. + Largest element of DIIS residual : 0.21001720E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.16448069E-06. + Largest element of DIIS residual : 0.14193244E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.14997970E-06. + Largest element of DIIS residual : 0.10527220E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.97896868E-07. + Largest element of DIIS residual : 0.77714577E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.78426240E-07. + Largest element of DIIS residual : 0.47768110E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.55312246E-07. + Largest element of DIIS residual : 0.39187598E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.32512513E-07. + Largest element of DIIS residual : 0.18588790E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.23830940E-07. + Largest element of DIIS residual : 0.18643423E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.91374408E-08. + Largest element of DIIS residual : 0.87987611E-08. + Perturbed amplitude equations converged in 39 iterations. + Dominant contributions to perturbed wavefunction: + 40 0 113 0 -0.0344958846 AA + 35 0 139 0 -0.0341508298 AA + 28 0 45 0 -0.0334239685 AA + 39 0 112 0 0.0296550687 AA + 39 39 139 112 0.0293485150 ABAB + 39 39 112 139 0.0293485150 ABAB + 37 0 140 0 -0.0292734303 AA + 35 35 139 112 -0.0285530617 ABAB + 35 35 112 139 -0.0285530617 ABAB + 35 35 140 112 0.0280351325 ABAB + 35 35 112 140 0.0280351325 ABAB + 39 39 140 112 -0.0251459308 ABAB + 39 39 112 140 -0.0251459308 ABAB + 28 0 42 0 0.0229008348 AA + 40 0 112 0 -0.0208476775 AA + 17 0 84 0 -0.0195014692 AA + 35 0 140 0 0.0174592248 AA + 17 0 85 0 -0.0171117385 AA + 40 16 113 45 0.0170198957 ABAB + 16 40 45 113 0.0170198957 ABAB + norm of converged amps 0.43034229276027158 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 100299.78 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.51496121E-01. + Largest element of DIIS residual : -0.51496121E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.30522343E-01. + Largest element of DIIS residual : 0.59596767E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.60742740E-02. + Largest element of DIIS residual : 0.39092805E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.36041329E-02. + Largest element of DIIS residual : -0.34491779E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.19399648E-02. + Largest element of DIIS residual : 0.11537420E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.19008201E-02. + Largest element of DIIS residual : -0.10625900E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.62638294E-03. + Largest element of DIIS residual : -0.39683933E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.39248871E-03. + Largest element of DIIS residual : -0.20912116E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.18938416E-03. + Largest element of DIIS residual : -0.10852697E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.72331180E-04. + Largest element of DIIS residual : -0.56005552E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.40683834E-04. + Largest element of DIIS residual : -0.33528529E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.25727560E-04. + Largest element of DIIS residual : -0.21679310E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.18938761E-04. + Largest element of DIIS residual : -0.20082097E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.15398414E-04. + Largest element of DIIS residual : -0.12925756E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.15141022E-04. + Largest element of DIIS residual : -0.13281492E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.10468211E-04. + Largest element of DIIS residual : -0.76661181E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.87584171E-05. + Largest element of DIIS residual : -0.63071096E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.50381182E-05. + Largest element of DIIS residual : -0.34011912E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.37119653E-05. + Largest element of DIIS residual : -0.22639319E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.21509903E-05. + Largest element of DIIS residual : -0.15393387E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.14177425E-05. + Largest element of DIIS residual : -0.93523155E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.11262679E-05. + Largest element of DIIS residual : -0.92235422E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.68663310E-06. + Largest element of DIIS residual : -0.55807118E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.65494555E-06. + Largest element of DIIS residual : -0.56797668E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.41160058E-06. + Largest element of DIIS residual : -0.34163398E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.37329016E-06. + Largest element of DIIS residual : -0.29002162E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.26561034E-06. + Largest element of DIIS residual : -0.20297095E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.18497669E-06. + Largest element of DIIS residual : -0.11549361E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.14553298E-06. + Largest element of DIIS residual : -0.10849111E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.72047309E-07. + Largest element of DIIS residual : -0.53246814E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.71717993E-07. + Largest element of DIIS residual : -0.56167417E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.40049802E-07. + Largest element of DIIS residual : -0.35246668E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.40897762E-07. + Largest element of DIIS residual : -0.26757278E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.29622356E-07. + Largest element of DIIS residual : -0.23769774E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.21611685E-07. + Largest element of DIIS residual : -0.11262630E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.16622600E-07. + Largest element of DIIS residual : -0.11729152E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.77484570E-08. + Largest element of DIIS residual : -0.54886322E-08. + Perturbed Lambda equations converged in 37 iterations. + Dominant contributions to perturbed wavefunction: + 39 39 139 112 0.0356649833 ABAB + 39 39 112 139 0.0356649833 ABAB + 35 35 139 112 -0.0345827980 ABAB + 35 35 112 139 -0.0345827980 ABAB + 35 35 140 112 0.0334354366 ABAB + 35 35 112 140 0.0334354366 ABAB + 39 39 140 112 -0.0300013037 ABAB + 39 39 112 140 -0.0300013037 ABAB + 40 0 113 0 -0.0244412399 AA + 28 18 84 84 0.0229698792 ABAB + 18 28 84 84 0.0229698792 ABAB + 40 16 113 45 0.0211710830 ABAB + 16 40 45 113 0.0211710830 ABAB + 40 16 45 113 0.0210473733 ABAB + 16 40 113 45 0.0210473733 ABAB + 17 0 85 0 -0.0195291668 AA + 37 27 85 140 0.0194785644 ABAB + 27 37 140 85 0.0194785644 ABAB + 37 27 140 85 0.0191485245 ABAB + 27 37 85 140 0.0191485245 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 5) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.9 seconds. + Calculation of the contributions of to dI(a,b)/dx required 35.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 6) + @FORMDXIJ-I, Using CC response density for pair ( 5, 10) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000031641 -0.00000004941498 -0.00000000098656 -0.00000002513678 + 0.00000001312435 -0.00000010984142 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.2353254549 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 108411.85/ 3428.39 seconds. +--executable xsdcc finished with status 0 in 3428.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.13/ 1.89 seconds. +--executable xanti finished with status 0 in 1.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.66/ 0.85 seconds. +--executable xbcktrn finished with status 0 in 0.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 -0.0115194766 0.0000000000 0.0000000000 + C #2 1 -0.0251779928 0.0000000000 0.0000000000 + C #2 2 -0.0251779928 0.0000000000 0.0000000000 + C #3 1 -0.0001579655 0.0000000000 -0.0014242333 + C #3 2 -0.0001579655 0.0000000000 0.0014242333 + O #4 1 0.0305527776 0.0000000000 0.0000000000 + O #4 2 0.0305527776 0.0000000000 0.0000000000 + O #5 1 0.0005429189 0.0000000000 -0.0000734168 + O #5 2 0.0005429189 0.0000000000 0.0000734168 + + + Evaluation of 2e integral derivatives required 56.59 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.0115194766 -0.0503559856 -0.0003159309 + -0.0028484666 0.0611055553 0.0010858378 + -0.0001468337 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 56.54/ 29.89 seconds. +--executable xvdint finished with status 0 in 29.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3599991 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.1 seconds. + Transformation of remaining indices required 27.5 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2065757 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.6 seconds. + Transformation of remaining indices required 18.9 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4022556 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.0 seconds. + Transformation of remaining indices required 33.9 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 6) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 6) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 74.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.15795495E+00. + Largest element of DIIS residual : -0.15795495E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.13057005E+00. + Largest element of DIIS residual : 0.16192756E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.19605315E-01. + Largest element of DIIS residual : 0.16781109E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.92466055E-02. + Largest element of DIIS residual : 0.54381585E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.74855687E-02. + Largest element of DIIS residual : 0.46816572E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.45161450E-02. + Largest element of DIIS residual : 0.26217089E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.44115474E-02. + Largest element of DIIS residual : 0.31650020E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.31104092E-02. + Largest element of DIIS residual : 0.21065631E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.26082235E-02. + Largest element of DIIS residual : 0.14819105E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16599654E-02. + Largest element of DIIS residual : 0.99476444E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.71748795E-03. + Largest element of DIIS residual : 0.36969365E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.58582657E-03. + Largest element of DIIS residual : 0.31898142E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.25241341E-03. + Largest element of DIIS residual : 0.21133325E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.20958598E-03. + Largest element of DIIS residual : 0.93837565E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.79241584E-04. + Largest element of DIIS residual : 0.55963164E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.80569685E-04. + Largest element of DIIS residual : 0.34164940E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.41516042E-04. + Largest element of DIIS residual : 0.15059694E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.17584978E-04. + Largest element of DIIS residual : 0.12124269E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.13763136E-04. + Largest element of DIIS residual : 0.58264655E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.42119588E-05. + Largest element of DIIS residual : 0.35415623E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.30506401E-05. + Largest element of DIIS residual : 0.24781682E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.18219127E-05. + Largest element of DIIS residual : 0.17342029E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.13936473E-05. + Largest element of DIIS residual : 0.87853451E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.88084502E-06. + Largest element of DIIS residual : 0.50738342E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.46104929E-06. + Largest element of DIIS residual : 0.19768315E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.37650760E-06. + Largest element of DIIS residual : 0.26150055E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.10781816E-06. + Largest element of DIIS residual : 0.11379294E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.13266414E-06. + Largest element of DIIS residual : 0.82307468E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.63972846E-07. + Largest element of DIIS residual : 0.34780923E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.43790520E-07. + Largest element of DIIS residual : 0.19961859E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.24651782E-07. + Largest element of DIIS residual : 0.17225025E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.15573785E-07. + Largest element of DIIS residual : 0.13958250E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.11226934E-07. + Largest element of DIIS residual : 0.96434788E-08. + Perturbed amplitude equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 139 0 0.1349272107 AA + 41 0 113 0 0.1195956780 AA + 28 0 45 0 0.0974397510 AA + 41 0 111 0 0.0727655590 AA + 35 0 139 0 0.0718092140 AA + 15 0 84 0 0.0717696347 AA + 39 0 112 0 0.0647898056 AA + 28 0 42 0 0.0608811695 AA + 25 0 42 0 -0.0532305802 AA + 41 38 139 139 -0.0493395884 ABAB + 38 41 139 139 -0.0493395884 ABAB + 38 38 139 113 -0.0426916815 ABAB + 38 38 113 139 -0.0426916815 ABAB + 38 28 139 84 0.0394369380 ABAB + 28 38 84 139 0.0394369380 ABAB + 15 0 85 0 -0.0389263681 AA + 28 0 48 0 -0.0388801735 AA + 26 0 46 0 -0.0386185146 AA + 35 0 140 0 -0.0374834865 AA + 41 0 115 0 -0.0368858623 AA + norm of converged amps 0.62120848210513335 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 17 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 2 2 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 24 is mixed with 3 degenerate partners by the perturbation. + 12 13 14 + 1 1 1 + @GTSPECIN-I, Orbital 25 is mixed with 3 degenerate partners by the perturbation. + 15 16 17 + 1 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 15 17 + 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 36 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 3 3 3 + @GTSPECIN-I, Orbital 40 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 3 3 3 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 165336.60 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.16337507E+00. + Largest element of DIIS residual : -0.16337507E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.13622610E+00. + Largest element of DIIS residual : 0.16006866E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.15186017E-01. + Largest element of DIIS residual : 0.13366230E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.77769177E-02. + Largest element of DIIS residual : 0.57798163E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.59049983E-02. + Largest element of DIIS residual : 0.35962842E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.30007480E-02. + Largest element of DIIS residual : 0.20849873E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.29221435E-02. + Largest element of DIIS residual : 0.23859642E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.20323955E-02. + Largest element of DIIS residual : 0.17453229E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.18685555E-02. + Largest element of DIIS residual : 0.13221217E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.12657571E-02. + Largest element of DIIS residual : 0.93776747E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.76501010E-03. + Largest element of DIIS residual : 0.35782237E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.53515434E-03. + Largest element of DIIS residual : 0.28375465E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.19611623E-03. + Largest element of DIIS residual : 0.18866744E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.15338702E-03. + Largest element of DIIS residual : 0.10232403E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.78868855E-04. + Largest element of DIIS residual : 0.58296583E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.67897166E-04. + Largest element of DIIS residual : 0.45971584E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.61037372E-04. + Largest element of DIIS residual : 0.60266842E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.50249732E-04. + Largest element of DIIS residual : 0.43768469E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.51353885E-04. + Largest element of DIIS residual : 0.49391128E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.34408475E-04. + Largest element of DIIS residual : 0.29428128E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.32466034E-04. + Largest element of DIIS residual : 0.25435651E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.20581699E-04. + Largest element of DIIS residual : 0.13350077E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.13032138E-04. + Largest element of DIIS residual : 0.82951904E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.84603742E-05. + Largest element of DIIS residual : 0.53483246E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.41811015E-05. + Largest element of DIIS residual : 0.32638927E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.37783862E-05. + Largest element of DIIS residual : 0.33379478E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.20018494E-05. + Largest element of DIIS residual : 0.19720061E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.25725978E-05. + Largest element of DIIS residual : 0.23975033E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.21101150E-05. + Largest element of DIIS residual : 0.20927169E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.20079658E-05. + Largest element of DIIS residual : 0.17733108E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.18185599E-05. + Largest element of DIIS residual : 0.16033998E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.13465911E-05. + Largest element of DIIS residual : 0.83835558E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.11386583E-05. + Largest element of DIIS residual : 0.80790424E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.45002622E-06. + Largest element of DIIS residual : 0.31906667E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.37987561E-06. + Largest element of DIIS residual : 0.20796163E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.17762972E-06. + Largest element of DIIS residual : -0.19600195E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.14191490E-06. + Largest element of DIIS residual : 0.12079606E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.13233967E-06. + Largest element of DIIS residual : 0.14711064E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.96315354E-07. + Largest element of DIIS residual : 0.76735805E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.11733648E-06. + Largest element of DIIS residual : 0.11655797E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.82112270E-07. + Largest element of DIIS residual : 0.77971904E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.73310603E-07. + Largest element of DIIS residual : 0.53360855E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.49642553E-07. + Largest element of DIIS residual : 0.40266639E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.33152125E-07. + Largest element of DIIS residual : 0.18862143E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.24003860E-07. + Largest element of DIIS residual : 0.17638635E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.11356741E-07. + Largest element of DIIS residual : 0.10159748E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.10271522E-07. + Largest element of DIIS residual : 0.69769790E-08. + Perturbed Lambda equations converged in 47 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 139 0 0.1275205059 AA + 41 0 113 0 0.0700171961 AA + 41 38 139 139 -0.0657772122 ABAB + 38 41 139 139 -0.0657772122 ABAB + 38 28 139 84 0.0624802981 ABAB + 28 38 84 139 0.0624802981 ABAB + 38 38 139 113 -0.0550652250 ABAB + 38 38 113 139 -0.0550652250 ABAB + 28 28 84 45 -0.0549281147 ABAB + 28 28 45 84 -0.0549281147 ABAB + 28 0 45 0 0.0497678780 AA + 38 38 139 111 -0.0427942184 ABAB + 38 38 111 139 -0.0427942184 ABAB + 41 0 111 0 0.0427092171 AA + 28 18 84 84 -0.0422608251 ABAB + 18 28 84 84 -0.0422608251 ABAB + 38 38 139 112 0.0415389832 ABAB + 38 38 112 139 0.0415389832 ABAB + 41 41 139 113 0.0408555467 ABAB + 41 41 113 139 0.0408555467 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 6) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 9.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 35.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 6) + @FORMDXIJ-I, Using CC response density for pair ( 5, 10) + @FORMDXIJ-I, Using CC response density for pair ( 6, 12) + @FORMDXIJ-I, Using CC response density for pair ( 6, 13) + @FORMDXIJ-I, Using CC response density for pair ( 6, 14) + @FORMDXIJ-I, Using CC response density for pair ( 7, 15) + @FORMDXIJ-I, Using CC response density for pair ( 7, 16) + @FORMDXIJ-I, Using CC response density for pair ( 7, 17) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 16) + @FORMDXIJ-I, Using CC response density for pair ( 9, 15) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 1.2166708027 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 173820.59/ 5474.37 seconds. +--executable xsdcc finished with status 0 in 5474.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.58/ 1.73 seconds. +--executable xanti finished with status 0 in 1.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.18/ 0.67 seconds. +--executable xbcktrn finished with status 0 in 0.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0269202795 0.0000000000 0.0000000000 + C #2 1 0.0046597630 0.0000000000 0.0000000000 + C #2 2 0.0046597630 0.0000000000 0.0000000000 + C #3 1 -0.0550230083 0.0000000000 0.0045912284 + C #3 2 -0.0550230083 0.0000000000 -0.0045912284 + O #4 1 -0.0003936861 0.0000000000 0.0000000000 + O #4 2 -0.0003936861 0.0000000000 0.0000000000 + O #5 1 0.0372967916 0.0000000000 -0.0010506787 + O #5 2 0.0372967916 0.0000000000 0.0010506787 + + + Evaluation of 2e integral derivatives required 50.63 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0269202795 0.0093195261 -0.1100460166 + 0.0091824567 -0.0007873722 0.0745935832 + -0.0021013573 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 50.61/ 30.01 seconds. +--executable xvdint finished with status 0 in 30.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3599909 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 2.9 seconds. + Transformation of remaining indices required 27.2 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2063956 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.5 seconds. + Transformation of remaining indices required 24.0 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4009653 AO integral derivatives were read from file DIJIK. + Transformation of first index required 3.8 seconds. + Transformation of remaining indices required 37.8 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 7) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 7) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.5 seconds. + Construction of required 85.8 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.37533719E-01. + Largest element of DIIS residual : 0.37533719E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.30155742E-01. + Largest element of DIIS residual : -0.62849707E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.49442172E-02. + Largest element of DIIS residual : 0.43716776E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.18184067E-02. + Largest element of DIIS residual : -0.16149859E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.23156199E-02. + Largest element of DIIS residual : -0.21409021E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.15890700E-02. + Largest element of DIIS residual : -0.13201212E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.16937734E-02. + Largest element of DIIS residual : -0.14689584E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.12163805E-02. + Largest element of DIIS residual : -0.68389320E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.10531101E-02. + Largest element of DIIS residual : -0.58306380E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.50682036E-03. + Largest element of DIIS residual : -0.23911031E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.29196665E-03. + Largest element of DIIS residual : -0.10828107E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.16764614E-03. + Largest element of DIIS residual : -0.95176828E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.50317221E-04. + Largest element of DIIS residual : -0.31275178E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.75469656E-04. + Largest element of DIIS residual : -0.41913071E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.30398339E-04. + Largest element of DIIS residual : -0.18204918E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.36584542E-04. + Largest element of DIIS residual : -0.13848296E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.20877974E-04. + Largest element of DIIS residual : -0.55892147E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.10868952E-04. + Largest element of DIIS residual : -0.20484779E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.54178797E-05. + Largest element of DIIS residual : -0.13196524E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.51865356E-06. + Largest element of DIIS residual : -0.52062433E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.90924762E-06. + Largest element of DIIS residual : -0.44633473E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.36143511E-06. + Largest element of DIIS residual : -0.26115830E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.32781104E-06. + Largest element of DIIS residual : -0.13919316E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.18895464E-06. + Largest element of DIIS residual : -0.78864759E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.82397018E-07. + Largest element of DIIS residual : -0.35888381E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.41155270E-07. + Largest element of DIIS residual : 0.31258813E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.21180708E-07. + Largest element of DIIS residual : 0.23301076E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.22840458E-07. + Largest element of DIIS residual : 0.20409821E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.17574035E-07. + Largest element of DIIS residual : 0.15633448E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.14029436E-07. + Largest element of DIIS residual : 0.10286477E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.97995137E-08. + Largest element of DIIS residual : 0.55680235E-08. + Perturbed amplitude equations converged in 31 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 42 0 -0.0368347588 AA + 38 0 139 0 -0.0343677305 AA + 41 0 113 0 -0.0337773570 AA + 28 0 51 0 -0.0298989897 AA + 28 0 46 0 -0.0287612050 AA + 28 0 48 0 0.0283142375 AA + 17 0 84 0 0.0275570566 AA + 37 0 140 0 -0.0253113736 AA + 40 0 113 0 -0.0245304268 AA + 28 0 43 0 0.0225077278 AA + 41 0 111 0 -0.0208072084 AA + 28 0 72 0 0.0203969023 AA + 14 0 84 0 -0.0203538118 AA + 28 0 47 0 0.0170638867 AA + 35 0 139 0 -0.0156715563 AA + 28 0 81 0 0.0150048014 AA + 25 0 46 0 -0.0141738798 AA + 25 0 47 0 0.0141286068 AA + 41 38 139 139 0.0133119760 ABAB + 38 41 139 139 0.0133119760 ABAB + norm of converged amps 0.35309900683931261 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 106978.97 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.36988827E-01. + Largest element of DIIS residual : 0.36988827E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.29887757E-01. + Largest element of DIIS residual : -0.56154721E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.38565591E-02. + Largest element of DIIS residual : 0.35678272E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.17891857E-02. + Largest element of DIIS residual : -0.14789389E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.13297378E-02. + Largest element of DIIS residual : -0.12606046E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.94972201E-03. + Largest element of DIIS residual : -0.99324776E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.10645685E-02. + Largest element of DIIS residual : -0.10007868E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.78243928E-03. + Largest element of DIIS residual : -0.59886643E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.77483878E-03. + Largest element of DIIS residual : -0.54619297E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.45310300E-03. + Largest element of DIIS residual : -0.28231381E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.29082732E-03. + Largest element of DIIS residual : -0.12640549E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.16512107E-03. + Largest element of DIIS residual : -0.10038620E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.56475727E-04. + Largest element of DIIS residual : -0.29619581E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.63718131E-04. + Largest element of DIIS residual : -0.40560605E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.22921906E-04. + Largest element of DIIS residual : -0.19438178E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.27824342E-04. + Largest element of DIIS residual : -0.18642423E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.20444982E-04. + Largest element of DIIS residual : -0.14840871E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.17449347E-04. + Largest element of DIIS residual : -0.93766680E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.14094045E-04. + Largest element of DIIS residual : -0.96591423E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.64382925E-05. + Largest element of DIIS residual : -0.42344939E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.56605785E-05. + Largest element of DIIS residual : -0.35779197E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.16979899E-05. + Largest element of DIIS residual : -0.14701654E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.16294757E-05. + Largest element of DIIS residual : -0.99965382E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.90699783E-06. + Largest element of DIIS residual : -0.85744892E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.74280124E-06. + Largest element of DIIS residual : -0.43769982E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.69431816E-06. + Largest element of DIIS residual : -0.64387391E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.44126288E-06. + Largest element of DIIS residual : -0.30887523E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.40114732E-06. + Largest element of DIIS residual : -0.32878497E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.22446253E-06. + Largest element of DIIS residual : -0.19949461E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.17766421E-06. + Largest element of DIIS residual : -0.11545325E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.10508015E-06. + Largest element of DIIS residual : -0.86452506E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.48768329E-07. + Largest element of DIIS residual : -0.30322496E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.49643943E-07. + Largest element of DIIS residual : -0.34193759E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.20839936E-07. + Largest element of DIIS residual : 0.21162214E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.24535568E-07. + Largest element of DIIS residual : -0.18776248E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.17631389E-07. + Largest element of DIIS residual : -0.15534800E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.16360757E-07. + Largest element of DIIS residual : -0.10814948E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.14422203E-07. + Largest element of DIIS residual : -0.12189253E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.86120253E-08. + Largest element of DIIS residual : -0.65017643E-08. + Perturbed Lambda equations converged in 39 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 139 0 -0.0338708870 AA + 28 0 46 0 -0.0224024471 AA + 17 0 84 0 0.0222580695 AA + 28 0 51 0 -0.0221792603 AA + 28 0 48 0 0.0219206086 AA + 41 0 113 0 -0.0213853684 AA + 41 38 139 139 0.0179391101 ABAB + 38 41 139 139 0.0179391101 ABAB + 14 0 84 0 -0.0165082246 AA + 28 0 47 0 0.0164406350 AA + 38 38 139 113 0.0156519886 ABAB + 38 38 113 139 0.0156519886 ABAB + 40 0 113 0 -0.0152212194 AA + 17 0 85 0 -0.0143161001 AA + 28 0 42 0 -0.0143114639 AA + 38 28 139 84 -0.0140087134 ABAB + 28 38 84 139 -0.0140087134 ABAB + 28 18 84 84 -0.0138560582 ABAB + 18 28 84 84 -0.0138560582 ABAB + 40 16 45 113 0.0133563956 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 7) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 9.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 38.7 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 6) + @FORMDXIJ-I, Using CC response density for pair ( 5, 10) + @FORMDXIJ-I, Using CC response density for pair ( 7, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000239762 -0.00000019919019 -0.00000009439511 0.00000001366116 + -0.00000001310331 -0.00000004707590 -0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000012312947 0.00000610354177 + 0.00000121849578 0.00000021217232 0.00000020636730 0.00000003667162 + -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000110806875 -0.00000752725745 -0.00001508611352 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-0.00093542342792 0.00640780495607 -0.00220563820695 + -0.00002049444449 0.00003207094178 0.00001213195433 0.00000302330251 + -0.00000841228883 0.00000263038698 0.00007093265551 -0.00009200143631 + -0.00002909959508 0.00078863030380 -0.00131436380926 -0.00045226875252 + 0.00035972087221 -0.00070354492515 -0.00010059060569 -0.00116050817440 + 0.00153639394801 0.00014855414346 -0.00188164072040 -0.00035196694669 + -0.00070511272306 0.00012074076923 0.00010298569113 -0.00070516801522 + 0.00059647893860 -0.00139761204835 -0.00085873991911 -0.00239810794232 + 0.00154972644463 -0.00038106607971 -0.00002049444449 0.00000302330251 + 0.00007093265551 0.00078863030380 0.00035972087221 -0.00116050817440 + -0.00188164072040 0.00012074076923 0.00059647893860 -0.00239810794232 + 0.00003207094178 -0.00000841228883 -0.00009200143631 -0.00131436380926 + -0.00070354492515 0.00153639394801 -0.00035196694669 0.00010298569113 + -0.00139761204835 0.00154972644463 0.00001213195433 0.00000263038698 + -0.00002909959508 -0.00045226875252 -0.00010059060569 0.00014855414346 + -0.00070511272306 -0.00070516801522 -0.00085873991911 -0.00038106607971 + oo 2.3205049696445321E-004 + oo 1.1260133760292025E-003 + oo -3.4362972519679158E-003 + oo -3.6368961704145216E-003 + oo -3.6501717211230803E-005 + oo 2.1147350961850725E-003 + oo 6.3481771844607583E-004 + Calculation of the contributions of to dI(i,a)/dx required 26.7 seconds. + First-order Z-vector equations are solved for 1 perturbation. + Convergence reached after 31 iterations. + U*G(pq,rs) contribution is being calculated + (Symmetry block 2, perturbation 7) + + CCSD(T) contribution to force constants + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.1957493303 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 115541.44/ 3651.30 seconds. +--executable xsdcc finished with status 0 in 3651.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.84/ 1.71 seconds. +--executable xanti finished with status 0 in 1.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 17.68/ 1.09 seconds. +--executable xbcktrn finished with status 0 in 1.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 -0.0014398490 0.0000000000 0.0000000000 + C #2 1 -0.0013939873 0.0000000000 0.0000000000 + C #2 2 -0.0013939873 0.0000000000 0.0000000000 + C #3 1 0.0020934755 0.0000000000 -0.0272259746 + C #3 2 0.0020934755 0.0000000000 0.0272259746 + O #4 1 0.0000911993 0.0000000000 0.0000000000 + O #4 2 0.0000911993 0.0000000000 0.0000000000 + O #5 1 -0.0000707630 0.0000000000 0.0326138437 + O #5 2 -0.0000707630 0.0000000000 -0.0326138437 + + + Evaluation of 2e integral derivatives required 52.44 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.0014398490 -0.0027879745 0.0041869510 + -0.0544519491 0.0001823986 -0.0001415260 + 0.0652276874 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 52.42/ 29.90 seconds. +--executable xvdint finished with status 0 in 29.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3668174 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.1 seconds. + Transformation of remaining indices required 31.0 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2119521 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.6 seconds. + Transformation of remaining indices required 19.1 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4143047 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.0 seconds. + Transformation of remaining indices required 34.8 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.5 seconds. + Construction of required 74.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.30687727E+00. + Largest element of DIIS residual : 0.30687727E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.38997206E+00. + Largest element of DIIS residual : -0.48760144E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.37007705E-01. + Largest element of DIIS residual : 0.34284199E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.40917852E-01. + Largest element of DIIS residual : -0.23170737E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.20358179E-01. + Largest element of DIIS residual : -0.12782548E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.17756320E-01. + Largest element of DIIS residual : -0.10647766E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11566182E-01. + Largest element of DIIS residual : -0.67227779E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.85109103E-02. + Largest element of DIIS residual : -0.52590919E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.56400269E-02. + Largest element of DIIS residual : -0.39543137E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.38518058E-02. + Largest element of DIIS residual : -0.25242448E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.27138487E-02. + Largest element of DIIS residual : -0.18215175E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.11233468E-02. + Largest element of DIIS residual : -0.78438511E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.10868284E-02. + Largest element of DIIS residual : -0.65589508E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.53012143E-03. + Largest element of DIIS residual : -0.36816067E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.40822334E-03. + Largest element of DIIS residual : -0.24193814E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.24711988E-03. + Largest element of DIIS residual : -0.15455746E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.17314721E-03. + Largest element of DIIS residual : -0.72253968E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.80473609E-04. + Largest element of DIIS residual : 0.40751812E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.31506115E-04. + Largest element of DIIS residual : 0.33068978E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.29274781E-04. + Largest element of DIIS residual : 0.21733896E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.18649346E-04. + Largest element of DIIS residual : -0.16526011E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.13339376E-04. + Largest element of DIIS residual : -0.11821438E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.10871396E-04. + Largest element of DIIS residual : -0.74426649E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11193484E-04. + Largest element of DIIS residual : -0.31979528E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.59138638E-05. + Largest element of DIIS residual : -0.35837766E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.25092115E-05. + Largest element of DIIS residual : -0.17562964E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.28009989E-05. + Largest element of DIIS residual : -0.11015803E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.57224116E-06. + Largest element of DIIS residual : 0.52362448E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.60004288E-06. + Largest element of DIIS residual : -0.31360838E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.25227235E-06. + Largest element of DIIS residual : -0.16386770E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.24908478E-06. + Largest element of DIIS residual : -0.12713879E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.16603840E-06. + Largest element of DIIS residual : -0.81583339E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.98154299E-07. + Largest element of DIIS residual : 0.54033643E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.58826775E-07. + Largest element of DIIS residual : -0.30496782E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.15986744E-07. + Largest element of DIIS residual : 0.12126320E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.13347888E-07. + Largest element of DIIS residual : 0.56449896E-08. + Perturbed amplitude equations converged in 36 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 42 0 -0.6113777434 AA + 38 0 45 0 0.4097127820 AA + 18 0 113 0 0.3811315879 AA + 18 0 111 0 0.2953659330 AA + 38 0 43 0 0.2190288282 AA + 38 0 44 0 -0.1958595701 AA + 37 0 42 0 -0.1586405795 AA + 18 0 115 0 -0.1294596481 AA + 18 0 112 0 -0.1159744988 AA + 38 0 46 0 0.1124354207 AA + 18 0 114 0 0.1113135061 AA + 35 0 46 0 0.1091654236 AA + 37 0 45 0 0.1024582951 AA + 35 0 48 0 -0.0809639031 AA + 18 18 113 45 -0.0808224305 ABAB + 18 18 45 113 -0.0808224305 ABAB + 40 0 84 0 -0.0745355330 AA + 18 0 130 0 0.0717360659 AA + 18 18 113 42 0.0713306344 ABAB + 18 18 42 113 0.0713306344 ABAB + norm of converged amps 0.94217537026105558 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 3 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 4 + 3 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 3 3 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 17 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 3 degenerate partners by the perturbation. + 12 13 14 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 3 degenerate partners by the perturbation. + 15 16 17 + 1 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 40 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 165393.80 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.25875801E+00. + Largest element of DIIS residual : 0.25875801E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.28288282E+00. + Largest element of DIIS residual : 0.33555089E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.33558847E-01. + Largest element of DIIS residual : 0.34031779E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.20254348E-01. + Largest element of DIIS residual : 0.12292936E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.12456671E-01. + Largest element of DIIS residual : 0.69836121E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.60395119E-02. + Largest element of DIIS residual : -0.38734951E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.38827219E-02. + Largest element of DIIS residual : -0.30750774E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.23281629E-02. + Largest element of DIIS residual : -0.19570490E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.17153371E-02. + Largest element of DIIS residual : 0.16663704E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.13500405E-02. + Largest element of DIIS residual : 0.11703165E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.14516559E-02. + Largest element of DIIS residual : 0.13712805E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.11328172E-02. + Largest element of DIIS residual : 0.84406147E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.10239738E-02. + Largest element of DIIS residual : 0.71619350E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.71486328E-03. + Largest element of DIIS residual : 0.39349237E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.40409485E-03. + Largest element of DIIS residual : -0.17455089E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.22708442E-03. + Largest element of DIIS residual : -0.12136134E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.10313712E-03. + Largest element of DIIS residual : -0.89645436E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.93453052E-04. + Largest element of DIIS residual : 0.55909256E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.55502762E-04. + Largest element of DIIS residual : 0.60523785E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.55981879E-04. + Largest element of DIIS residual : 0.45946127E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.49942343E-04. + Largest element of DIIS residual : 0.34144310E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.47799252E-04. + Largest element of DIIS residual : 0.18434012E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.30907494E-04. + Largest element of DIIS residual : 0.14591630E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.11000530E-04. + Largest element of DIIS residual : 0.68683433E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.10156176E-04. + Largest element of DIIS residual : 0.39615171E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.31309397E-05. + Largest element of DIIS residual : -0.24152368E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.18216044E-05. + Largest element of DIIS residual : 0.13828774E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.13096197E-05. + Largest element of DIIS residual : 0.12364690E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.13335110E-05. + Largest element of DIIS residual : 0.71541832E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.11478062E-05. + Largest element of DIIS residual : 0.96341751E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.58772635E-06. + Largest element of DIIS residual : 0.41543173E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.55036173E-06. + Largest element of DIIS residual : 0.36530538E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.20143515E-06. + Largest element of DIIS residual : 0.15749286E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.14049579E-06. + Largest element of DIIS residual : 0.84973375E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.52493354E-07. + Largest element of DIIS residual : 0.48303540E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.31785670E-07. + Largest element of DIIS residual : -0.28063163E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.34711609E-07. + Largest element of DIIS residual : 0.36296404E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.23588735E-07. + Largest element of DIIS residual : 0.19231995E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.28351467E-07. + Largest element of DIIS residual : 0.25119151E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.22313426E-07. + Largest element of DIIS residual : 0.20019428E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.21239986E-07. + Largest element of DIIS residual : 0.16404991E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.15033599E-07. + Largest element of DIIS residual : 0.10482405E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.84052268E-08. + Largest element of DIIS residual : 0.56849512E-08. + Perturbed Lambda equations converged in 43 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 113 0 0.3483336449 AA + 38 0 45 0 0.3314921089 AA + 38 0 42 0 -0.2016290944 AA + 18 0 111 0 0.1858054322 AA + 38 0 46 0 0.1557243335 AA + 18 0 115 0 -0.1086476960 AA + 38 0 44 0 -0.1074949457 AA + 38 0 43 0 0.1020293662 AA + 35 0 46 0 0.0977459682 AA + 35 0 48 0 -0.0789414672 AA + 37 0 45 0 0.0755190713 AA + 38 0 48 0 -0.0750294894 AA + 37 0 42 0 -0.0631713564 AA + 18 18 127 45 0.0609074924 ABAB + 18 18 45 127 0.0609074924 ABAB + 18 18 113 45 -0.0605593876 ABAB + 18 18 45 113 -0.0605593876 ABAB + 18 18 116 45 0.0559969060 ABAB + 18 18 45 116 0.0559969060 ABAB + 18 0 112 0 -0.0549843420 AA + First-order density matrix is being calculated (Symmetry block 3, perturbation 2) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 9.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 37.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 4, 9) + @FORMDXIJ-I, Using CC response density for pair ( 5, 11) + @FORMDXIJ-I, Using CC response density for pair ( 6, 12) + @FORMDXIJ-I, Using CC response density for pair ( 6, 13) + @FORMDXIJ-I, Using CC response density for pair ( 6, 14) + @FORMDXIJ-I, Using CC response density for pair ( 7, 14) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 16) + @FORMDXIJ-I, Using CC response density for pair ( 8, 17) + @FORMDXIJ-I, Using CC response density for pair ( 9, 16) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 10, 18) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000004365150 -0.00000015524006 0.00000009689679 -0.00000037022534 + -0.00000058331417 0.00000039221277 -0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000035430831 -0.00000343910926 + 0.00000768190748 0.00000572520128 0.00000888862203 -0.00002728291587 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000478991218 -0.00004111796498 0.00004886949124 -0.00004066032529 + -0.00000183716128 0.00002684282403 -0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00003695063577 0.00000172684780 + 0.00002240313423 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0.01262067339272 -0.01448782469288 -0.00605195465211 -0.00206899430556 + 0.01945968683210 -0.01033452320995 0.00000009689679 0.00000768190748 + 0.00004886949124 0.00002240313423 -0.00005922894531 -0.00022936450845 + 0.00035613969755 -0.00017061743235 -0.00204263755892 0.00001491385682 + -0.00119182222119 0.00395130867666 -0.00638204590609 0.01141462158588 + 0.00609629895686 0.00357977071670 -0.03334048448204 -0.00015464486805 + -0.00000037022534 0.00000572520128 -0.00004066032529 -0.00001382484596 + -0.00009079984819 -0.00011651116723 0.00004542489149 0.00041885074332 + 0.00069695505663 -0.00061108509336 -0.00266447081895 0.00236950326950 + 0.00224305689786 -0.00395846180126 0.00025661191796 0.00984762152032 + 0.00197309814624 0.00355834542654 -0.00000058331417 0.00000888862203 + -0.00000183716128 -0.00002400417410 -0.00014843459036 -0.00018857657684 + 0.00015629686608 0.00073554096996 -0.00203701834326 -0.00099739730539 + -0.00468531011023 0.00275062767546 0.00162299728592 -0.00637292071489 + 0.00552867229281 -0.01056674120907 0.00603202598595 -0.01006707152111 + 0.00000039221277 -0.00002728291587 0.00002684282403 -0.00000335373871 + 0.00000397369059 0.00001529701982 0.00003317076950 -0.00164786421940 + -0.00373984727033 0.00031061596793 0.00116253019002 0.00371819007050 + -0.00115299097155 0.00446361326665 0.00889410767946 -0.01790669815762 + -0.01405827653638 -0.01916335400953 -0.00001112667335 -0.00000686763817 + 0.00000714969232 0.00022948359702 -0.00000523278950 0.00002106127980 + -0.00520878694388 -0.00355845227393 0.00507587711149 0.00589364861307 + -0.00002024706443 -0.00000995990548 -0.00000332451657 0.00068503840013 + -0.00012334629412 0.00046832495701 -0.00804600942180 -0.00656190102732 + 0.01695795919493 0.00989101391483 -0.00003818396621 -0.00000170738076 + 0.00005546154278 0.00066000002925 -0.00012415575957 -0.00091541605620 + -0.00655294475868 -0.00289769768295 0.01077583976994 0.00683371634619 + oo -1.1297255090192599E-002 + oo 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0.2099633622 0.1771533080 + -0.1510162129 -0.1234865745 -0.2803689276 + 0.1466603275 0.0167388320 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -6.3142835111 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 174698.99/ 5504.34 seconds. +--executable xsdcc finished with status 0 in 5504.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.83/ 1.92 seconds. +--executable xanti finished with status 0 in 1.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.81/ 0.70 seconds. +--executable xbcktrn finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 -0.1370550555 0.0000000000 + C #2 1 0.0000000000 0.0950660553 -0.0323608236 + C #2 2 0.0000000000 0.0950660553 0.0323608236 + C #3 1 0.0000000000 0.0009681130 0.0000000000 + C #3 2 0.0000000000 0.0009681130 0.0000000000 + O #4 1 0.0000000000 -0.0261986306 -0.0072330833 + O #4 2 0.0000000000 -0.0261986306 0.0072330833 + O #5 1 0.0000000000 -0.0013080100 0.0000000000 + O #5 2 0.0000000000 -0.0013080100 0.0000000000 + + + Evaluation of 2e integral derivatives required 57.40 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.1370550555 0.1901321107 + -0.0647216472 0.0019362261 -0.0523972612 + -0.0144661665 -0.0026160201 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 57.37/ 30.20 seconds. +--executable xvdint finished with status 0 in 30.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3671983 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.1 seconds. + Transformation of remaining indices required 28.9 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2120227 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.6 seconds. + Transformation of remaining indices required 19.2 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4142566 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.0 seconds. + Transformation of remaining indices required 33.4 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 75.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.33438861E+00. + Largest element of DIIS residual : -0.33438861E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.35121937E+00. + Largest element of DIIS residual : -0.34424850E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.26515090E-01. + Largest element of DIIS residual : -0.26989462E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.19876430E-01. + Largest element of DIIS residual : 0.12130485E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.97659111E-02. + Largest element of DIIS residual : -0.58251258E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.47026459E-02. + Largest element of DIIS residual : 0.33697929E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.30911805E-02. + Largest element of DIIS residual : 0.18693815E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.27731978E-02. + Largest element of DIIS residual : 0.23200288E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.19072832E-02. + Largest element of DIIS residual : 0.13806519E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.17742504E-02. + Largest element of DIIS residual : 0.13524381E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.12691465E-02. + Largest element of DIIS residual : 0.77214287E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.89460484E-03. + Largest element of DIIS residual : 0.53931918E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.52270530E-03. + Largest element of DIIS residual : 0.33414174E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.32273787E-03. + Largest element of DIIS residual : 0.16634804E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.19763290E-03. + Largest element of DIIS residual : 0.12033552E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.10518718E-03. + Largest element of DIIS residual : 0.80464056E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.82073139E-04. + Largest element of DIIS residual : 0.33228045E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.36592480E-04. + Largest element of DIIS residual : 0.21350615E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.29206779E-04. + Largest element of DIIS residual : -0.11770630E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.11739240E-04. + Largest element of DIIS residual : 0.68271865E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.60932956E-05. + Largest element of DIIS residual : 0.57100787E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.52976409E-05. + Largest element of DIIS residual : 0.35834482E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.31998662E-05. + Largest element of DIIS residual : 0.27996720E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.22893843E-05. + Largest element of DIIS residual : 0.21405649E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.17176812E-05. + Largest element of DIIS residual : 0.15171869E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.17854921E-05. + Largest element of DIIS residual : 0.13920741E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.12441427E-05. + Largest element of DIIS residual : 0.80663763E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.95397261E-06. + Largest element of DIIS residual : 0.71359139E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.70694010E-06. + Largest element of DIIS residual : 0.48953280E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.43840611E-06. + Largest element of DIIS residual : 0.23548617E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.30494488E-06. + Largest element of DIIS residual : 0.17766298E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.12264028E-06. + Largest element of DIIS residual : 0.76092764E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.10396555E-06. + Largest element of DIIS residual : 0.51755841E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.46459946E-07. + Largest element of DIIS residual : 0.37818178E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.47597421E-07. + Largest element of DIIS residual : 0.25318589E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.25724787E-07. + Largest element of DIIS residual : 0.15457688E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.15928241E-07. + Largest element of DIIS residual : 0.10776307E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.12035718E-07. + Largest element of DIIS residual : 0.51150811E-08. + Perturbed amplitude equations converged in 38 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 42 0 0.3471579722 AA + 38 0 45 0 -0.2629339397 AA + 18 0 113 0 -0.2602928912 AA + 18 0 111 0 -0.1980485271 AA + 41 0 84 0 0.1365719473 AA + 38 0 43 0 -0.1287776194 AA + 38 0 44 0 0.1150154677 AA + 18 0 112 0 0.1124151618 AA + 18 0 115 0 0.1096828266 AA + 37 0 42 0 0.0882527443 AA + 35 0 46 0 -0.0776994640 AA + 18 0 116 0 0.0772538951 AA + 38 0 46 0 -0.0771564875 AA + 18 0 127 0 0.0660172443 AA + 18 0 125 0 0.0654891731 AA + 38 0 49 0 -0.0644504519 AA + 41 28 139 139 0.0623680776 ABAB + 28 41 139 139 0.0623680776 ABAB + 17 0 113 0 -0.0620717588 AA + 18 0 128 0 0.0610936089 AA + norm of converged amps 0.92083081778938380 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 3 3 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 17 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 3 degenerate partners by the perturbation. + 12 13 14 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 3 degenerate partners by the perturbation. + 15 16 17 + 1 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 40 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 156815.68 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.31811030E+00. + Largest element of DIIS residual : -0.31811030E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.31348065E+00. + Largest element of DIIS residual : -0.40053058E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.25398541E-01. + Largest element of DIIS residual : -0.26720188E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.21541825E-01. + Largest element of DIIS residual : -0.14148791E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.10879441E-01. + Largest element of DIIS residual : -0.69199604E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.55408524E-02. + Largest element of DIIS residual : -0.32624607E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.28533624E-02. + Largest element of DIIS residual : -0.26139538E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.18541869E-02. + Largest element of DIIS residual : -0.16645796E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.21185748E-02. + Largest element of DIIS residual : -0.20815084E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.15077577E-02. + Largest element of DIIS residual : -0.11897211E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.15921161E-02. + Largest element of DIIS residual : -0.12346778E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.10913066E-02. + Largest element of DIIS residual : -0.56555174E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.85790218E-03. + Largest element of DIIS residual : -0.37306541E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.44575092E-03. + Largest element of DIIS residual : -0.21236787E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.25003585E-03. + Largest element of DIIS residual : -0.10703091E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.15442609E-03. + Largest element of DIIS residual : -0.89197306E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.59306247E-04. + Largest element of DIIS residual : -0.43420339E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.74470092E-04. + Largest element of DIIS residual : -0.53905608E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.43117952E-04. + Largest element of DIIS residual : -0.39460627E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.47742678E-04. + Largest element of DIIS residual : -0.33152113E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.36041346E-04. + Largest element of DIIS residual : -0.23058261E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.29080698E-04. + Largest element of DIIS residual : -0.12114286E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.17827562E-04. + Largest element of DIIS residual : -0.63295714E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.42980006E-05. + Largest element of DIIS residual : -0.25941476E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.41572525E-05. + Largest element of DIIS residual : -0.16645489E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.12482804E-05. + Largest element of DIIS residual : 0.11329198E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.98477820E-06. + Largest element of DIIS residual : -0.78615155E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.62710637E-06. + Largest element of DIIS residual : -0.78032288E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.91342885E-06. + Largest element of DIIS residual : -0.56623065E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.76328332E-06. + Largest element of DIIS residual : -0.54276586E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.40362619E-06. + Largest element of DIIS residual : -0.23815305E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.31028864E-06. + Largest element of DIIS residual : -0.16786852E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.88105105E-07. + Largest element of DIIS residual : -0.67958669E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.75220122E-07. + Largest element of DIIS residual : -0.39066877E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.22327181E-07. + Largest element of DIIS residual : -0.21685882E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.18674986E-07. + Largest element of DIIS residual : -0.14490855E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.16245280E-07. + Largest element of DIIS residual : -0.15398381E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.13835466E-07. + Largest element of DIIS residual : -0.69415611E-08. + Perturbed Lambda equations converged in 38 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 45 0 -0.2193552464 AA + 18 0 113 0 -0.2172280739 AA + 38 0 42 0 0.1713827307 AA + 18 0 111 0 -0.1227442685 AA + 41 41 139 84 0.0948591140 ABAB + 41 41 84 139 0.0948591140 ABAB + 28 28 139 84 -0.0908723929 ABAB + 28 28 84 139 -0.0908723929 ABAB + 41 28 139 139 0.0898544210 ABAB + 28 41 139 139 0.0898544210 ABAB + 38 0 46 0 -0.0887773271 AA + 41 0 84 0 0.0861375309 AA + 38 38 113 42 -0.0804247525 ABAB + 38 38 42 113 -0.0804247525 ABAB + 38 0 44 0 0.0788744761 AA + 18 18 127 42 -0.0747167237 ABAB + 18 18 42 127 -0.0747167237 ABAB + 18 18 127 45 0.0740006488 ABAB + 18 18 45 127 0.0740006488 ABAB + 18 18 130 45 0.0713981182 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 3) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.7 seconds. + Calculation of the contributions of to dI(a,b)/dx required 36.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 11) + @FORMDXIJ-I, Using CC response density for pair ( 6, 12) + @FORMDXIJ-I, Using CC response density for pair ( 6, 13) + @FORMDXIJ-I, Using CC response density for pair ( 6, 14) + @FORMDXIJ-I, Using CC response density for pair ( 7, 14) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 16) + @FORMDXIJ-I, Using CC response density for pair ( 8, 17) + @FORMDXIJ-I, Using CC response density for pair ( 9, 16) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 10, 18) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + dD(ij)/dx contribution from formdxij + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000003117852 0.00000008408159 -0.00000008257160 0.00000023461220 + 0.00000036134828 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0347371556 -0.1576920690 + 0.1327285286 0.0714626874 0.1298915518 + -0.1869951151 -0.0089250145 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 4.1921094824 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 165182.67/ 5201.31 seconds. +--executable xsdcc finished with status 0 in 5201.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 5.85/ 1.71 seconds. +--executable xanti finished with status 0 in 1.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.12/ 0.81 seconds. +--executable xbcktrn finished with status 0 in 0.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 0.0644945316 0.0000000000 + C #2 1 0.0000000000 -0.0290229063 0.0682355400 + C #2 2 0.0000000000 -0.0290229063 -0.0682355400 + C #3 1 0.0000000000 0.0019946227 0.0000000000 + C #3 2 0.0000000000 0.0019946227 0.0000000000 + O #4 1 0.0000000000 -0.0059412063 -0.0333296811 + O #4 2 0.0000000000 -0.0059412063 0.0333296811 + O #5 1 0.0000000000 0.0007222241 0.0000000000 + O #5 2 0.0000000000 0.0007222241 0.0000000000 + + + Evaluation of 2e integral derivatives required 56.53 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0644945316 -0.0580458127 + 0.1364710799 0.0039892455 -0.0118824125 + -0.0666593623 0.0014444482 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 56.49/ 29.82 seconds. +--executable xvdint finished with status 0 in 29.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3040753 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 2.6 seconds. + Transformation of remaining indices required 30.7 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2290830 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 19.1 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4478162 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.3 seconds. + Transformation of remaining indices required 34.4 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.5 seconds. + Construction of required 75.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.31316645E+00. + Largest element of DIIS residual : -0.31316645E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.32749349E+00. + Largest element of DIIS residual : -0.16856736E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.23482696E-01. + Largest element of DIIS residual : -0.23332029E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.13906844E-01. + Largest element of DIIS residual : 0.63123503E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.67735274E-02. + Largest element of DIIS residual : -0.31536989E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.60718358E-02. + Largest element of DIIS residual : 0.34598167E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.48667332E-02. + Largest element of DIIS residual : 0.31915751E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.39394287E-02. + Largest element of DIIS residual : 0.28793435E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.31505636E-02. + Largest element of DIIS residual : 0.23950065E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.22807128E-02. + Largest element of DIIS residual : 0.16888830E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.16964771E-02. + Largest element of DIIS residual : 0.10382497E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.68384294E-03. + Largest element of DIIS residual : -0.49366388E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.49869220E-03. + Largest element of DIIS residual : 0.31275572E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.23673899E-03. + Largest element of DIIS residual : -0.16644354E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.15638875E-03. + Largest element of DIIS residual : 0.96988935E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.12088364E-03. + Largest element of DIIS residual : 0.93595439E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.93632040E-04. + Largest element of DIIS residual : 0.56019475E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.76150457E-04. + Largest element of DIIS residual : 0.61089822E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.40339078E-04. + Largest element of DIIS residual : 0.40027636E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.44325384E-04. + Largest element of DIIS residual : 0.34992597E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.30249956E-04. + Largest element of DIIS residual : 0.20685196E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.24588418E-04. + Largest element of DIIS residual : 0.14060121E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.15705546E-04. + Largest element of DIIS residual : 0.78928484E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.94098545E-05. + Largest element of DIIS residual : 0.30749067E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.55510719E-05. + Largest element of DIIS residual : 0.29405777E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.17355246E-05. + Largest element of DIIS residual : 0.10186586E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.10885012E-05. + Largest element of DIIS residual : 0.81544595E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.66657628E-06. + Largest element of DIIS residual : 0.59698469E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.65432693E-06. + Largest element of DIIS residual : 0.45835822E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.51698647E-06. + Largest element of DIIS residual : 0.41492252E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.50893173E-06. + Largest element of DIIS residual : 0.32980878E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.39402861E-06. + Largest element of DIIS residual : 0.24828338E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.21023600E-06. + Largest element of DIIS residual : 0.10273272E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.13386463E-06. + Largest element of DIIS residual : 0.98371568E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.65479903E-07. + Largest element of DIIS residual : 0.45913335E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.57318051E-07. + Largest element of DIIS residual : 0.25256897E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.22339055E-07. + Largest element of DIIS residual : 0.16629217E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.15810757E-07. + Largest element of DIIS residual : 0.98525325E-08. + Perturbed amplitude equations converged in 38 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 42 0 0.3564033087 AA + 18 0 113 0 -0.2298315681 AA + 38 0 45 0 -0.2006407286 AA + 18 0 111 0 -0.1603068162 AA + 28 0 139 0 -0.1444723022 AA + 38 0 47 0 -0.1228335825 AA + 38 0 43 0 -0.1190678808 AA + 41 0 84 0 0.1132012806 AA + 38 0 44 0 0.1072146047 AA + 18 0 115 0 0.0886391457 AA + 38 0 51 0 0.0769699963 AA + 38 0 46 0 0.0766406096 AA + 18 0 112 0 0.0625052035 AA + 41 41 139 99 -0.0551229047 ABAB + 41 41 99 139 -0.0551229047 ABAB + 36 0 42 0 0.0514828135 AA + 41 0 99 0 -0.0504608943 AA + 37 0 42 0 0.0497100323 AA + 37 0 45 0 -0.0474254113 AA + 36 0 47 0 -0.0440087680 AA + norm of converged amps 0.62713088287486496 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 3 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 17 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 130490.22 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.29555578E+00. + Largest element of DIIS residual : -0.29555578E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.28015727E+00. + Largest element of DIIS residual : -0.17706602E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.21681610E-01. + Largest element of DIIS residual : -0.20778007E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.12699626E-01. + Largest element of DIIS residual : -0.81428426E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.71647157E-02. + Largest element of DIIS residual : -0.46651516E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.51922231E-02. + Largest element of DIIS residual : -0.28950469E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.48323374E-02. + Largest element of DIIS residual : -0.42010067E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.29093159E-02. + Largest element of DIIS residual : -0.24283376E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.30520689E-02. + Largest element of DIIS residual : -0.25041884E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.19910438E-02. + Largest element of DIIS residual : -0.12914356E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.16460202E-02. + Largest element of DIIS residual : -0.10543176E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.85383432E-03. + Largest element of DIIS residual : -0.38636416E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.54342434E-03. + Largest element of DIIS residual : -0.26919949E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.32483895E-03. + Largest element of DIIS residual : -0.16743892E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.14340601E-03. + Largest element of DIIS residual : -0.78019724E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.12687963E-03. + Largest element of DIIS residual : -0.66354128E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.55735157E-04. + Largest element of DIIS residual : -0.39805370E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.65912994E-04. + Largest element of DIIS residual : -0.42120221E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.44790078E-04. + Largest element of DIIS residual : -0.36320177E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.42167370E-04. + Largest element of DIIS residual : -0.23273038E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.35505578E-04. + Largest element of DIIS residual : -0.21411700E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.20742786E-04. + Largest element of DIIS residual : -0.84815020E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.14937204E-04. + Largest element of DIIS residual : -0.55805190E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.29430390E-05. + Largest element of DIIS residual : -0.25526624E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.33503620E-05. + Largest element of DIIS residual : -0.16152566E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.12581118E-05. + Largest element of DIIS residual : -0.12632026E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.11140312E-05. + Largest element of DIIS residual : -0.84790150E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.10642669E-05. + Largest element of DIIS residual : -0.88790146E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.89648342E-06. + Largest element of DIIS residual : -0.57017604E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.70958133E-06. + Largest element of DIIS residual : -0.48181519E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.30766533E-06. + Largest element of DIIS residual : -0.21557535E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.23062921E-06. + Largest element of DIIS residual : -0.15304450E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.11149700E-06. + Largest element of DIIS residual : -0.56797217E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.64641218E-07. + Largest element of DIIS residual : -0.33910222E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.27688919E-07. + Largest element of DIIS residual : -0.28607564E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.23789591E-07. + Largest element of DIIS residual : -0.16637289E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.23374343E-07. + Largest element of DIIS residual : -0.21770505E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.15431539E-07. + Largest element of DIIS residual : -0.11639472E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.15392534E-07. + Largest element of DIIS residual : -0.11772906E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.10941444E-07. + Largest element of DIIS residual : -0.85551307E-08. + Perturbed Lambda equations converged in 40 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 113 0 -0.1912924863 AA + 38 0 45 0 -0.1493791810 AA + 28 0 139 0 -0.1382404155 AA + 38 0 42 0 0.1180822963 AA + 18 0 111 0 -0.1180070394 AA + 41 0 84 0 0.1077086584 AA + 41 41 139 99 -0.0788063016 ABAB + 41 41 99 139 -0.0788063016 ABAB + 38 38 113 42 -0.0663401324 ABAB + 38 38 42 113 -0.0663401324 ABAB + 18 0 115 0 0.0588998936 AA + 38 28 42 84 0.0570615090 ABAB + 28 38 84 42 0.0570615090 ABAB + 38 0 43 0 -0.0567821451 AA + 18 0 112 0 0.0553866881 AA + 38 0 47 0 -0.0543752207 AA + 38 0 44 0 0.0525957827 AA + 41 41 139 88 -0.0524125516 ABAB + 41 41 88 139 -0.0524125516 ABAB + 41 38 139 42 -0.0514357558 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 4) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.8 seconds. + Calculation of the contributions of to dI(a,b)/dx required 36.0 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 11) + @FORMDXIJ-I, Using CC response density for pair ( 6, 13) + @FORMDXIJ-I, Using CC response density for pair ( 8, 16) + @FORMDXIJ-I, Using CC response density for pair ( 8, 17) + @FORMDXIJ-I, Using CC response density for pair ( 9, 16) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 10, 18) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000356817 0.00000025264139 0.00000003578114 -0.00000005982321 + -0.00000009642116 0.00000010864957 0.00000000000000 -0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000013656628 -0.00000363276489 + -0.00000120257005 0.00001423582949 0.00001503671424 0.00002229513708 + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000041489943 0.00000752519606 -0.00001401999996 -0.00000077192555 + -0.00000347484558 0.00000711365519 0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000331920190 -0.00001403556775 + 0.00000374737989 0.00000578623446 0.00001473527015 0.00000467059430 + -0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 3.0277691475 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 139150.89/ 4389.97 seconds. +--executable xsdcc finished with status 0 in 4390.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.97/ 1.81 seconds. +--executable xanti finished with status 0 in 1.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.58/ 1.23 seconds. +--executable xbcktrn finished with status 0 in 1.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 -0.0171765666 0.0000000000 + C #2 1 0.0000000000 0.0110539145 0.0057861988 + C #2 2 0.0000000000 0.0110539145 -0.0057861988 + C #3 1 0.0000000000 0.0363891190 0.0000000000 + C #3 2 0.0000000000 0.0363891190 0.0000000000 + O #4 1 0.0000000000 -0.0065918652 0.0038805357 + O #4 2 0.0000000000 -0.0065918652 -0.0038805357 + O #5 1 0.0000000000 -0.0322628850 0.0000000000 + O #5 2 0.0000000000 -0.0322628850 0.0000000000 + + + Evaluation of 2e integral derivatives required 55.41 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0171765666 0.0221078290 + 0.0115723975 0.0727782380 -0.0131837303 + 0.0077610715 -0.0645257701 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 55.38/ 30.01 seconds. +--executable xvdint finished with status 0 in 30.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3599075 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.1 seconds. + Transformation of remaining indices required 31.1 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2065552 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.5 seconds. + Transformation of remaining indices required 18.9 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4024388 AO integral derivatives were read from file DIJIK. + Transformation of first index required 3.9 seconds. + Transformation of remaining indices required 34.2 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 5) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 5) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 74.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.24764199E+00. + Largest element of DIIS residual : -0.24764199E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.30464704E+00. + Largest element of DIIS residual : 0.33153120E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.25049823E-01. + Largest element of DIIS residual : -0.22401473E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.33357212E-01. + Largest element of DIIS residual : 0.17464488E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.19697649E-01. + Largest element of DIIS residual : 0.11463736E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.17879453E-01. + Largest element of DIIS residual : 0.98576610E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.13252692E-01. + Largest element of DIIS residual : 0.72914625E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.91391827E-02. + Largest element of DIIS residual : 0.43047554E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.62432950E-02. + Largest element of DIIS residual : 0.35583785E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.25919128E-02. + Largest element of DIIS residual : 0.12494455E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.22236550E-02. + Largest element of DIIS residual : -0.10248361E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.68014049E-03. + Largest element of DIIS residual : -0.63926794E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.60754430E-03. + Largest element of DIIS residual : 0.42199205E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.40332709E-03. + Largest element of DIIS residual : 0.38053340E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.39312698E-03. + Largest element of DIIS residual : 0.19911129E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.36949280E-03. + Largest element of DIIS residual : 0.25560909E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.24304642E-03. + Largest element of DIIS residual : 0.10124566E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.18812266E-03. + Largest element of DIIS residual : 0.76591609E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.29472188E-04. + Largest element of DIIS residual : 0.28928485E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.53390569E-04. + Largest element of DIIS residual : 0.20219492E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.23609168E-04. + Largest element of DIIS residual : -0.18948354E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.11448521E-04. + Largest element of DIIS residual : 0.10315928E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.11617075E-04. + Largest element of DIIS residual : 0.79402940E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.11100750E-04. + Largest element of DIIS residual : 0.41601027E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.71037732E-05. + Largest element of DIIS residual : 0.29511879E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.16659794E-05. + Largest element of DIIS residual : 0.67209994E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.10346151E-05. + Largest element of DIIS residual : 0.42974735E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.40980323E-06. + Largest element of DIIS residual : -0.37969299E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.22764467E-06. + Largest element of DIIS residual : 0.19175598E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.21906038E-06. + Largest element of DIIS residual : 0.19429108E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.13530023E-06. + Largest element of DIIS residual : 0.11273453E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.16686945E-06. + Largest element of DIIS residual : 0.15757801E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.11471086E-06. + Largest element of DIIS residual : 0.67860382E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.94209514E-07. + Largest element of DIIS residual : 0.59817484E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.69823032E-07. + Largest element of DIIS residual : 0.37843016E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.49941023E-07. + Largest element of DIIS residual : 0.19874509E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.21200745E-07. + Largest element of DIIS residual : 0.98010547E-08. + Perturbed amplitude equations converged in 37 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 42 0 0.5157421476 AA + 18 0 113 0 -0.2684674261 AA + 38 0 45 0 -0.2676234902 AA + 18 0 111 0 -0.2123917618 AA + 38 0 43 0 -0.1615627222 AA + 38 0 44 0 0.1577152510 AA + 38 0 47 0 -0.1238301708 AA + 18 0 115 0 0.1180423885 AA + 37 0 42 0 0.1066834788 AA + 18 0 112 0 0.1000843335 AA + 35 0 46 0 -0.0945863205 AA + 37 0 45 0 -0.0805976674 AA + 28 0 139 0 -0.0793367557 AA + 35 0 48 0 0.0660705021 AA + 38 0 51 0 0.0657019651 AA + 18 0 114 0 -0.0625416056 AA + 41 0 84 0 0.0614033825 AA + 40 0 84 0 0.0594564023 AA + 18 18 113 45 0.0534450536 ABAB + 18 18 45 113 0.0534450536 ABAB + norm of converged amps 0.65094624878225060 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 3 3 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 17 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 3 degenerate partners by the perturbation. + 12 13 14 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 3 degenerate partners by the perturbation. + 15 16 17 + 1 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 40 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 157933.44 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.22466763E+00. + Largest element of DIIS residual : -0.22466763E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.23197915E+00. + Largest element of DIIS residual : -0.18113060E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.23261007E-01. + Largest element of DIIS residual : -0.23858482E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.12207872E-01. + Largest element of DIIS residual : -0.66853905E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.81937809E-02. + Largest element of DIIS residual : -0.44250698E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.33757446E-02. + Largest element of DIIS residual : -0.20633336E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.12475248E-02. + Largest element of DIIS residual : 0.78137373E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.11179142E-02. + Largest element of DIIS residual : 0.97548330E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.69286817E-03. + Largest element of DIIS residual : 0.46242410E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.68618754E-03. + Largest element of DIIS residual : 0.53167446E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.41719869E-03. + Largest element of DIIS residual : 0.27994648E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.40263425E-03. + Largest element of DIIS residual : 0.26613820E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.24403553E-03. + Largest element of DIIS residual : 0.15638457E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.19514273E-03. + Largest element of DIIS residual : 0.11197463E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.11349298E-03. + Largest element of DIIS residual : 0.54170225E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.59843926E-04. + Largest element of DIIS residual : 0.41502896E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.43446142E-04. + Largest element of DIIS residual : 0.27862393E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.22912801E-04. + Largest element of DIIS residual : 0.17825487E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.20113975E-04. + Largest element of DIIS residual : 0.14230783E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.10136572E-04. + Largest element of DIIS residual : 0.73739786E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.11422190E-04. + Largest element of DIIS residual : 0.64238397E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.72485276E-05. + Largest element of DIIS residual : 0.41804207E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.51686076E-05. + Largest element of DIIS residual : 0.26866746E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.37888462E-05. + Largest element of DIIS residual : 0.20629227E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.16984216E-05. + Largest element of DIIS residual : 0.88493245E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.13370967E-05. + Largest element of DIIS residual : 0.74759450E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.53231537E-06. + Largest element of DIIS residual : 0.38094680E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.52511589E-06. + Largest element of DIIS residual : 0.24762381E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.26509406E-06. + Largest element of DIIS residual : 0.16562577E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.21459449E-06. + Largest element of DIIS residual : 0.11415400E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.14068269E-06. + Largest element of DIIS residual : 0.73545645E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.64636700E-07. + Largest element of DIIS residual : 0.51740972E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.52048469E-07. + Largest element of DIIS residual : 0.26535871E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.22306131E-07. + Largest element of DIIS residual : 0.17559681E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.16993032E-07. + Largest element of DIIS residual : 0.12789282E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.10861405E-07. + Largest element of DIIS residual : 0.98806857E-08. + Perturbed Lambda equations converged in 36 iterations. + Dominant contributions to perturbed wavefunction: + 18 0 113 0 -0.2484140388 AA + 38 0 45 0 -0.2232675705 AA + 38 0 42 0 0.1681924695 AA + 18 0 111 0 -0.1376941957 AA + 28 0 139 0 -0.0855929271 AA + 38 0 43 0 -0.0825385746 AA + 38 0 44 0 0.0821764823 AA + 35 0 46 0 -0.0795255379 AA + 18 0 115 0 0.0775205741 AA + 41 0 84 0 0.0619932256 AA + 35 0 48 0 0.0599278787 AA + 37 0 45 0 -0.0588406445 AA + 38 38 113 42 -0.0535808314 ABAB + 38 38 42 113 -0.0535808314 ABAB + 38 0 46 0 -0.0532078894 AA + 38 0 47 0 -0.0492878755 AA + 38 18 42 45 -0.0475361536 ABAB + 18 38 45 42 -0.0475361536 ABAB + 41 38 139 42 -0.0460546525 ABAB + 38 41 42 139 -0.0460546525 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 5) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 9.5 seconds. + Calculation of the contributions of to dI(a,b)/dx required 37.0 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 11) + @FORMDXIJ-I, Using CC response density for pair ( 6, 12) + @FORMDXIJ-I, Using CC response density for pair ( 6, 13) + @FORMDXIJ-I, Using CC response density for pair ( 6, 14) + @FORMDXIJ-I, Using CC response density for pair ( 7, 14) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 16) + @FORMDXIJ-I, Using CC response density for pair ( 8, 17) + @FORMDXIJ-I, Using CC response density for pair ( 9, 16) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 10, 18) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000002281222 0.00000000674611 -0.00000014609080 0.00000019973375 + 0.00000032693421 -0.00000012424695 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000002329036 0.00000625028807 + -0.00000479697683 -0.00000129955272 -0.00000481485602 0.00002322993455 + -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000184495006 -0.00000705305082 -0.00007544185192 -0.00001374309528 + -0.00005579817202 0.00000417210753 -0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00003209948854 -0.00000109797733 + -0.00001798849044 0.00001170949099 0.00001941917300 0.00000315589642 + -0.00000000000000 0.00000000000000 -0.00000000000000 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 4.6376723184 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 166415.04/ 5242.34 seconds. +--executable xsdcc finished with status 0 in 5242.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.21/ 2.04 seconds. +--executable xanti finished with status 0 in 2.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 16.78/ 1.02 seconds. +--executable xbcktrn finished with status 0 in 1.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 0.0059490904 0.0000000000 + C #2 1 0.0000000000 -0.0375139154 0.0185176326 + C #2 2 0.0000000000 -0.0375139154 -0.0185176326 + C #3 1 0.0000000000 -0.0017560483 0.0000000000 + C #3 2 0.0000000000 -0.0017560483 0.0000000000 + O #4 1 0.0000000000 0.0352519436 -0.0014727677 + O #4 2 0.0000000000 0.0352519436 0.0014727677 + O #5 1 0.0000000000 0.0010434749 0.0000000000 + O #5 2 0.0000000000 0.0010434749 0.0000000000 + + + Evaluation of 2e integral derivatives required 56.46 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0059490904 -0.0750278307 + 0.0370352652 -0.0035120967 0.0705038873 + -0.0029455355 0.0020869498 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 56.42/ 30.12 seconds. +--executable xvdint finished with status 0 in 30.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3600848 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.0 seconds. + Transformation of remaining indices required 30.2 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2065502 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.5 seconds. + Transformation of remaining indices required 22.1 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4019013 AO integral derivatives were read from file DIJIK. + Transformation of first index required 3.8 seconds. + Transformation of remaining indices required 35.6 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 6) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 6) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 74.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.18772457E+00. + Largest element of DIIS residual : 0.18772457E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.21729211E+00. + Largest element of DIIS residual : -0.20643543E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.14174655E-01. + Largest element of DIIS residual : 0.14232890E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.19724798E-01. + Largest element of DIIS residual : -0.10020263E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.11086911E-01. + Largest element of DIIS residual : -0.63833499E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.10163726E-01. + Largest element of DIIS residual : -0.56310651E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.76217492E-02. + Largest element of DIIS residual : -0.47068100E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.55203781E-02. + Largest element of DIIS residual : -0.30980441E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.41879130E-02. + Largest element of DIIS residual : -0.26913762E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.20347659E-02. + Largest element of DIIS residual : -0.10507001E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.17790679E-02. + Largest element of DIIS residual : -0.77987765E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.50095579E-03. + Largest element of DIIS residual : 0.46460482E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.45347845E-03. + Largest element of DIIS residual : -0.28352494E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.27265281E-03. + Largest element of DIIS residual : -0.25407533E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.23992655E-03. + Largest element of DIIS residual : -0.13887560E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.25900413E-03. + Largest element of DIIS residual : -0.19750450E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.17169248E-03. + Largest element of DIIS residual : -0.81968222E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.15104460E-03. + Largest element of DIIS residual : -0.80630039E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.50717281E-04. + Largest element of DIIS residual : -0.35865657E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.60722894E-04. + Largest element of DIIS residual : -0.22926010E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.30596171E-04. + Largest element of DIIS residual : 0.16146253E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.12650021E-04. + Largest element of DIIS residual : -0.91273198E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.12654567E-04. + Largest element of DIIS residual : -0.82007576E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.84653764E-05. + Largest element of DIIS residual : -0.43070815E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.68499620E-05. + Largest element of DIIS residual : -0.51470563E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.19931725E-05. + Largest element of DIIS residual : -0.15029983E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.22101400E-05. + Largest element of DIIS residual : -0.12927837E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.13836903E-05. + Largest element of DIIS residual : -0.81978677E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.99741856E-06. + Largest element of DIIS residual : -0.62811599E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.63522939E-06. + Largest element of DIIS residual : -0.54530623E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.34208242E-06. + Largest element of DIIS residual : -0.21790252E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.44517916E-06. + Largest element of DIIS residual : -0.30313071E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.20418747E-06. + Largest element of DIIS residual : 0.10160362E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.20056357E-06. + Largest element of DIIS residual : -0.83719828E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.12340936E-06. + Largest element of DIIS residual : -0.30607998E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.79160960E-07. + Largest element of DIIS residual : -0.12272443E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.23923114E-07. + Largest element of DIIS residual : -0.10500728E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.41777804E-08. + Largest element of DIIS residual : -0.45021733E-08. + Perturbed amplitude equations converged in 38 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 42 0 -0.3218903718 AA + 38 0 45 0 0.1893687152 AA + 18 0 113 0 0.1840933746 AA + 18 0 111 0 0.1385461344 AA + 38 0 43 0 0.1087721320 AA + 38 0 44 0 -0.0984947722 AA + 18 0 112 0 -0.0778454890 AA + 35 0 46 0 0.0729601840 AA + 37 0 42 0 -0.0629971651 AA + 18 0 115 0 -0.0610251041 AA + 38 0 47 0 0.0585876862 AA + 35 0 48 0 -0.0577578962 AA + 35 0 47 0 -0.0505225755 AA + 37 0 45 0 0.0493513292 AA + 18 0 114 0 0.0471536042 AA + 40 0 84 0 -0.0396083447 AA + 35 0 51 0 0.0394931774 AA + 28 0 139 0 0.0374162525 AA + 27 0 139 0 0.0337134580 AA + 17 0 113 0 0.0333069662 AA + norm of converged amps 0.61198041329788522 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 17 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 27 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 3 degenerate partners by the perturbation. + 15 16 17 + 1 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 40 is mixed with 3 degenerate partners by the perturbation. + 7 8 9 + 2 2 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 142795.07 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.17366615E+00. + Largest element of DIIS residual : 0.17366615E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.17451790E+00. + Largest element of DIIS residual : 0.16622168E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.14455153E-01. + Largest element of DIIS residual : 0.15236700E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.10225967E-01. + Largest element of DIIS residual : 0.72906936E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.61585282E-02. + Largest element of DIIS residual : 0.38570882E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.34559598E-02. + Largest element of DIIS residual : 0.20335783E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.12336186E-02. + Largest element of DIIS residual : -0.59147245E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.54610639E-03. + Largest element of DIIS residual : -0.34313911E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.24670071E-03. + Largest element of DIIS residual : 0.17373667E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.15360383E-03. + Largest element of DIIS residual : 0.14440899E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.11528344E-03. + Largest element of DIIS residual : 0.10489644E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.10007572E-03. + Largest element of DIIS residual : 0.87948636E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.66904306E-04. + Largest element of DIIS residual : 0.59978115E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.54461445E-04. + Largest element of DIIS residual : 0.42665565E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.50817146E-04. + Largest element of DIIS residual : 0.40054588E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.41346758E-04. + Largest element of DIIS residual : 0.32721440E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.33375348E-04. + Largest element of DIIS residual : 0.21997230E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.25931556E-04. + Largest element of DIIS residual : 0.18804899E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.14545778E-04. + Largest element of DIIS residual : 0.92573461E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.12950583E-04. + Largest element of DIIS residual : 0.75633058E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.54180192E-05. + Largest element of DIIS residual : 0.33423423E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.49496019E-05. + Largest element of DIIS residual : 0.23624527E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.25957883E-05. + Largest element of DIIS residual : 0.18105803E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.20556356E-05. + Largest element of DIIS residual : 0.12896435E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.14223466E-05. + Largest element of DIIS residual : 0.90195539E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.71673731E-06. + Largest element of DIIS residual : 0.49356232E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.67052729E-06. + Largest element of DIIS residual : 0.50557275E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.31376695E-06. + Largest element of DIIS residual : 0.29677026E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.31214639E-06. + Largest element of DIIS residual : 0.26734999E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.22040162E-06. + Largest element of DIIS residual : 0.20747713E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.20507753E-06. + Largest element of DIIS residual : 0.14706474E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.16266110E-06. + Largest element of DIIS residual : 0.13453413E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.10720163E-06. + Largest element of DIIS residual : 0.62250684E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.77668077E-07. + Largest element of DIIS residual : 0.54344403E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.34816893E-07. + Largest element of DIIS residual : 0.24868774E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.27996039E-07. + Largest element of DIIS residual : 0.17510126E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.96604181E-08. + Largest element of DIIS residual : 0.85957168E-08. + Perturbed Lambda equations converged in 37 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 45 0 0.1574023560 AA + 18 0 113 0 0.1561119769 AA + 38 0 42 0 -0.1163184622 AA + 18 0 111 0 0.0913576130 AA + 35 0 46 0 0.0591846481 AA + 38 0 44 0 -0.0562933252 AA + 38 0 46 0 0.0562108541 AA + 35 0 48 0 -0.0516036124 AA + 38 0 43 0 0.0505121070 AA + 18 0 115 0 -0.0450895965 AA + 35 0 47 0 -0.0431673816 AA + 28 0 139 0 0.0422043192 AA + 38 38 113 42 0.0367819253 ABAB + 38 38 42 113 0.0367819253 ABAB + 14 0 111 0 0.0352900948 AA + 35 0 51 0 0.0347540009 AA + 41 38 139 42 0.0324514266 ABAB + 38 41 42 139 0.0324514266 ABAB + 14 0 113 0 0.0320980295 AA + 41 0 84 0 -0.0319548073 AA + First-order density matrix is being calculated (Symmetry block 3, perturbation 6) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.3 seconds. + Calculation of the contributions of to dI(a,b)/dx required 34.9 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 11) + @FORMDXIJ-I, Using CC response density for pair ( 6, 13) + @FORMDXIJ-I, Using CC response density for pair ( 8, 15) + @FORMDXIJ-I, Using CC response density for pair ( 8, 16) + @FORMDXIJ-I, Using CC response density for pair ( 8, 17) + @FORMDXIJ-I, Using CC response density for pair ( 9, 16) + @FORMDXIJ-I, Using CC response density for pair ( 9, 17) + @FORMDXIJ-I, Using CC response density for pair ( 10, 18) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + dD(ij)/dx contribution from formdxij + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000001853065 -0.00000070904539 -0.00000031875816 -0.00000014550076 + -0.00000022914304 0.00000000436364 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000015223446 0.00001903344770 + 0.00001744737741 0.00000273792835 0.00000592970283 -0.00000346084250 + -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000182667187 -0.00002731004823 0.00002919097627 -0.00000128221660 + 0.00002762488709 0.00000480245142 0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00002219172261 0.00005526380653 + -0.00002749405457 -0.00000618609161 -0.00001465270780 -0.00000009139973 + 0.00000000000000 0.00000000000000 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -3.1602303745 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 150839.07/ 4753.67 seconds. +--executable xsdcc finished with status 0 in 4753.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.55/ 1.73 seconds. +--executable xanti finished with status 0 in 1.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.99/ 0.83 seconds. +--executable xbcktrn finished with status 0 in 0.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 -0.0115672523 0.0000000000 + C #2 1 0.0000000000 0.0072697827 -0.0413979923 + C #2 2 0.0000000000 0.0072697827 0.0413979923 + C #3 1 0.0000000000 -0.0002820823 0.0000000000 + C #3 2 0.0000000000 -0.0002820823 0.0000000000 + O #4 1 0.0000000000 -0.0006162781 0.0366959644 + O #4 2 0.0000000000 -0.0006162781 -0.0366959644 + O #5 1 0.0000000000 -0.0005877962 0.0000000000 + O #5 2 0.0000000000 -0.0005877962 0.0000000000 + + + Evaluation of 2e integral derivatives required 54.57 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0115672523 0.0145395654 + -0.0827959846 -0.0005641646 -0.0012325561 + 0.0733919288 -0.0011755923 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 54.54/ 29.93 seconds. +--executable xvdint finished with status 0 in 30.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 2962631 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 2.7 seconds. + Transformation of remaining indices required 28.3 seconds. + 25747342 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2234612 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 19.2 seconds. + 16905958 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4359401 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.3 seconds. + Transformation of remaining indices required 34.1 seconds. + 33811916 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 7) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 7) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 75.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.80558072E-01. + Largest element of DIIS residual : 0.80558072E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.70154312E-01. + Largest element of DIIS residual : -0.12606712E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.11245855E-01. + Largest element of DIIS residual : 0.77388250E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.72587560E-02. + Largest element of DIIS residual : 0.59820980E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.34312442E-02. + Largest element of DIIS residual : 0.21741050E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.26010548E-02. + Largest element of DIIS residual : 0.14052405E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.92608080E-03. + Largest element of DIIS residual : -0.75191051E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.66407285E-03. + Largest element of DIIS residual : -0.65029996E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.51682652E-03. + Largest element of DIIS residual : -0.42925260E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.40539534E-03. + Largest element of DIIS residual : -0.36388297E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.29089758E-03. + Largest element of DIIS residual : -0.27509041E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.23654407E-03. + Largest element of DIIS residual : -0.19306301E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.23488384E-03. + Largest element of DIIS residual : -0.19846190E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.16714748E-03. + Largest element of DIIS residual : -0.11925130E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.14186238E-03. + Largest element of DIIS residual : -0.10238815E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.99051636E-04. + Largest element of DIIS residual : -0.58234634E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.56305325E-04. + Largest element of DIIS residual : -0.34858016E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.41426487E-04. + Largest element of DIIS residual : -0.26686731E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.20361695E-04. + Largest element of DIIS residual : -0.12542459E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.19253486E-04. + Largest element of DIIS residual : -0.11785613E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.97290225E-05. + Largest element of DIIS residual : -0.64714481E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.10571738E-04. + Largest element of DIIS residual : -0.42588319E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.49189353E-05. + Largest element of DIIS residual : -0.19094742E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.33702837E-05. + Largest element of DIIS residual : -0.11205175E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.17578522E-05. + Largest element of DIIS residual : -0.61962091E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.50386803E-06. + Largest element of DIIS residual : -0.46157707E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.40440021E-06. + Largest element of DIIS residual : -0.35633466E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.27864957E-06. + Largest element of DIIS residual : -0.26824822E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.23397173E-06. + Largest element of DIIS residual : -0.15800472E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.12463666E-06. + Largest element of DIIS residual : -0.85951275E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.73111934E-07. + Largest element of DIIS residual : -0.69056865E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.75445688E-07. + Largest element of DIIS residual : -0.84946779E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.67157282E-07. + Largest element of DIIS residual : -0.58307074E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.65792136E-07. + Largest element of DIIS residual : -0.54937489E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.46032044E-07. + Largest element of DIIS residual : -0.28535568E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.26622327E-07. + Largest element of DIIS residual : -0.20027953E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.16758291E-07. + Largest element of DIIS residual : -0.13320259E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.12734835E-07. + Largest element of DIIS residual : -0.10355380E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.82097462E-08. + Largest element of DIIS residual : -0.62299855E-08. + Perturbed amplitude equations converged in 39 iterations. + Dominant contributions to perturbed wavefunction: + 37 0 46 0 0.0864390302 AA + 37 0 48 0 -0.0718720712 AA + 37 0 47 0 -0.0649073230 AA + 18 0 113 0 0.0542517860 AA + 38 0 46 0 -0.0464454741 AA + 18 0 111 0 0.0418621957 AA + 25 0 139 0 -0.0390766315 AA + 37 0 51 0 0.0390200352 AA + 37 0 45 0 0.0338419773 AA + 38 38 113 45 -0.0295341494 ABAB + 38 38 45 113 -0.0295341494 ABAB + 38 38 113 42 0.0289716044 ABAB + 38 38 42 113 0.0289716044 ABAB + 38 0 48 0 0.0278119881 AA + 38 0 42 0 -0.0266197852 AA + 41 37 139 46 -0.0266010506 ABAB + 37 41 46 139 -0.0266010506 ABAB + 37 0 42 0 0.0265935044 AA + 38 0 47 0 0.0262985276 AA + 39 0 84 0 0.0261315024 AA + norm of converged amps 0.52593403812699324 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + Memory requirement in dtrp1rhfd 26661145 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 96880.03 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.90398905E-01. + Largest element of DIIS residual : 0.90398905E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.83804318E-01. + Largest element of DIIS residual : -0.11441538E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.81283149E-02. + Largest element of DIIS residual : 0.67510181E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.72625591E-02. + Largest element of DIIS residual : 0.61931914E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.36287554E-02. + Largest element of DIIS residual : 0.25684133E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.28355572E-02. + Largest element of DIIS residual : 0.13611511E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.87020366E-03. + Largest element of DIIS residual : -0.72788705E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.63951249E-03. + Largest element of DIIS residual : -0.62731997E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.51696360E-03. + Largest element of DIIS residual : -0.44881823E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.48038599E-03. + Largest element of DIIS residual : -0.45304345E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.41997512E-03. + Largest element of DIIS residual : -0.36441120E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.36506852E-03. + Largest element of DIIS residual : -0.31230615E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.27375313E-03. + Largest element of DIIS residual : -0.20944100E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.20091354E-03. + Largest element of DIIS residual : -0.13756693E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.12468982E-03. + Largest element of DIIS residual : -0.91032615E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.78491856E-04. + Largest element of DIIS residual : -0.47661183E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.49393818E-04. + Largest element of DIIS residual : -0.33360287E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.27172203E-04. + Largest element of DIIS residual : -0.20759181E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.21996931E-04. + Largest element of DIIS residual : -0.18185973E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.16061710E-04. + Largest element of DIIS residual : -0.15675681E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.15123970E-04. + Largest element of DIIS residual : -0.14597817E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.13955901E-04. + Largest element of DIIS residual : -0.13302459E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.12031413E-04. + Largest element of DIIS residual : -0.10581988E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.10465914E-04. + Largest element of DIIS residual : -0.92626417E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.80320707E-05. + Largest element of DIIS residual : -0.62751434E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.62462433E-05. + Largest element of DIIS residual : -0.41297968E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.34188447E-05. + Largest element of DIIS residual : -0.24882154E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.25489587E-05. + Largest element of DIIS residual : -0.15616945E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.15383662E-05. + Largest element of DIIS residual : -0.11956104E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10526832E-05. + Largest element of DIIS residual : -0.84038616E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.93203523E-06. + Largest element of DIIS residual : -0.83282938E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.70423883E-06. + Largest element of DIIS residual : -0.59499398E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.64036670E-06. + Largest element of DIIS residual : -0.59955529E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.47957098E-06. + Largest element of DIIS residual : -0.46203120E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.43926374E-06. + Largest element of DIIS residual : -0.35725995E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.34793597E-06. + Largest element of DIIS residual : -0.29375657E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.24265241E-06. + Largest element of DIIS residual : -0.18664683E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.19570548E-06. + Largest element of DIIS residual : -0.15818903E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.11951010E-06. + Largest element of DIIS residual : -0.82777767E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.99578817E-07. + Largest element of DIIS residual : -0.81491322E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.60134820E-07. + Largest element of DIIS residual : -0.54076334E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.48594547E-07. + Largest element of DIIS residual : -0.39993688E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.43797778E-07. + Largest element of DIIS residual : -0.39562095E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.36602765E-07. + Largest element of DIIS residual : -0.28604419E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.33880011E-07. + Largest element of DIIS residual : -0.30007413E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.23380322E-07. + Largest element of DIIS residual : -0.20587350E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.23853274E-07. + Largest element of DIIS residual : -0.18925474E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.17393992E-07. + Largest element of DIIS residual : -0.14274962E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.12557933E-07. + Largest element of DIIS residual : -0.92436310E-08. + Perturbed Lambda equations converged in 49 iterations. + Dominant contributions to perturbed wavefunction: + 37 0 46 0 0.0720711311 AA + 37 0 48 0 -0.0582625806 AA + 38 0 42 0 -0.0499516990 AA + 37 0 47 0 -0.0470880244 AA + 38 38 113 42 0.0457492014 ABAB + 38 38 42 113 0.0457492014 ABAB + 18 18 113 45 0.0422022273 ABAB + 18 18 45 113 0.0422022273 ABAB + 38 38 113 45 -0.0415096114 ABAB + 38 38 45 113 -0.0415096114 ABAB + 18 18 113 42 -0.0346666661 ABAB + 18 18 42 113 -0.0346666661 ABAB + 41 37 139 46 -0.0332172195 ABAB + 37 41 46 139 -0.0332172195 ABAB + 38 0 46 0 -0.0317086072 AA + 37 0 51 0 0.0316024186 AA + 41 18 139 113 0.0302840542 ABAB + 18 41 113 139 0.0302840542 ABAB + 18 0 113 0 0.0292725389 AA + 37 18 46 45 -0.0276121238 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 7) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 9.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 37.0 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 11) + @FORMDXIJ-I, Using CC response density for pair ( 6, 13) + @FORMDXIJ-I, Using CC response density for pair ( 8, 16) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000060267 -0.00000004452050 -0.00000005949685 0.00000005496450 + 0.00000017487522 -0.00000015166145 0.00000000000000 -0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000001181814 0.00000052168194 + 0.00000210777977 -0.00000190801851 0.00000163384689 -0.00000078262052 + -0.00000000000000 0.00000000000000 -0.00000000000000 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status 0 in 3371.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.70/ 1.72 seconds. +--executable xanti finished with status 0 in 1.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.42/ 0.87 seconds. +--executable xbcktrn finished with status 0 in 0.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 -0.0085558418 0.0000000000 + C #2 1 0.0000000000 -0.0027641394 -0.0009209485 + C #2 2 0.0000000000 -0.0027641394 0.0009209485 + C #3 1 0.0000000000 -0.0276692895 0.0000000000 + C #3 2 0.0000000000 -0.0276692895 0.0000000000 + O #4 1 0.0000000000 0.0011140276 -0.0007065549 + O #4 2 0.0000000000 0.0011140276 0.0007065549 + O #5 1 0.0000000000 0.0335973222 0.0000000000 + O #5 2 0.0000000000 0.0335973222 0.0000000000 + + + Evaluation of 2e integral derivatives required 57.07 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0085558418 -0.0055282789 + -0.0018418971 -0.0553385790 0.0022280553 + -0.0014131098 0.0671946444 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 57.03/ 30.25 seconds. +--executable xvdint finished with status 0 in 30.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 2424828 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 21.3 seconds. + 18627247 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2494725 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.9 seconds. + Transformation of remaining indices required 22.0 seconds. + 19102736 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4898513 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.6 seconds. + Transformation of remaining indices required 38.6 seconds. + 38205472 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 4, perturbation 1) + First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 1) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.6 seconds. + Construction of required 74.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.86447296E-01. + Largest element of DIIS residual : -0.86447296E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.53221839E-01. + Largest element of DIIS residual : 0.94460395E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.18290252E-01. + Largest element of DIIS residual : -0.96557196E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.55476054E-02. + Largest element of DIIS residual : -0.29787600E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.56678392E-02. + Largest element of DIIS residual : -0.23130235E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.32152840E-02. + Largest element of DIIS residual : -0.11014213E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11466512E-02. + Largest element of DIIS residual : 0.60979155E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.60236426E-03. + Largest element of DIIS residual : -0.38133228E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.29088735E-03. + Largest element of DIIS residual : -0.21421669E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.20533172E-03. + Largest element of DIIS residual : -0.16145139E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.13238806E-03. + Largest element of DIIS residual : -0.11669131E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.10094879E-03. + Largest element of DIIS residual : -0.74774498E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.70057148E-04. + Largest element of DIIS residual : -0.59664908E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.45907417E-04. + Largest element of DIIS residual : -0.27979760E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.28995904E-04. + Largest element of DIIS residual : -0.19461213E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.15371125E-04. + Largest element of DIIS residual : -0.10371686E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.92504691E-05. + Largest element of DIIS residual : -0.50768198E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.46112901E-05. + Largest element of DIIS residual : -0.35155944E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.24327999E-05. + Largest element of DIIS residual : 0.21058095E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.23470532E-05. + Largest element of DIIS residual : -0.18836203E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.14756328E-05. + Largest element of DIIS residual : -0.11753945E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.13367676E-05. + Largest element of DIIS residual : -0.90697608E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.93024035E-06. + Largest element of DIIS residual : -0.71581124E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.64413878E-06. + Largest element of DIIS residual : -0.35162446E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.45219199E-06. + Largest element of DIIS residual : -0.28238796E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.13773361E-06. + Largest element of DIIS residual : -0.11648557E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.17344425E-06. + Largest element of DIIS residual : -0.92289896E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.61730042E-07. + Largest element of DIIS residual : -0.50451507E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.50416802E-07. + Largest element of DIIS residual : 0.37594600E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.43602526E-07. + Largest element of DIIS residual : -0.25868591E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.27823266E-07. + Largest element of DIIS residual : -0.15312690E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.18223463E-07. + Largest element of DIIS residual : -0.11434089E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.36095299E-08. + Largest element of DIIS residual : -0.28790271E-08. + Perturbed amplitude equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 17 0 139 0 0.0716147438 AA + 28 0 127 0 0.0670933971 AA + 28 0 130 0 0.0623603390 AA + 28 0 116 0 0.0596000967 AA + 28 0 128 0 0.0527283839 AA + 28 0 138 0 0.0493002309 AA + 41 0 46 0 0.0419011266 AA + 41 0 47 0 -0.0414326913 AA + 28 0 114 0 0.0366743407 AA + 36 0 84 0 -0.0356652425 AA + 41 0 51 0 0.0335687660 AA + 36 0 85 0 -0.0330579654 AA + 28 28 130 84 -0.0320411564 ABAB + 28 28 84 130 -0.0320411564 ABAB + 41 41 139 82 0.0318526912 ABAB + 41 41 82 139 0.0318526912 ABAB + 28 0 125 0 0.0310120458 AA + 28 28 127 84 -0.0302234170 ABAB + 28 28 84 127 -0.0302234170 ABAB + 27 0 113 0 -0.0300260023 AA + norm of converged amps 0.69067719694556418 + special occupied indices: + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + Memory requirement in dtrp1rhfd 26448999 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 92971.18 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.92747731E-01. + Largest element of DIIS residual : -0.92747731E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.65024287E-01. + Largest element of DIIS residual : -0.94961123E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.14356763E-01. + Largest element of DIIS residual : -0.96412029E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.40736308E-02. + Largest element of DIIS residual : -0.36607204E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.43944240E-02. + Largest element of DIIS residual : -0.27153387E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.26967970E-02. + Largest element of DIIS residual : -0.14709682E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11291554E-02. + Largest element of DIIS residual : 0.60587930E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.57824037E-03. + Largest element of DIIS residual : -0.30097593E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.21123740E-03. + Largest element of DIIS residual : -0.13471305E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.10527330E-03. + Largest element of DIIS residual : -0.81872777E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.78231094E-04. + Largest element of DIIS residual : -0.69586433E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.50196640E-04. + Largest element of DIIS residual : -0.40932065E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.42139731E-04. + Largest element of DIIS residual : -0.37093523E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.27060269E-04. + Largest element of DIIS residual : -0.20604045E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.20567151E-04. + Largest element of DIIS residual : -0.13668776E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.12620634E-04. + Largest element of DIIS residual : -0.91565889E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.73814936E-05. + Largest element of DIIS residual : -0.43981729E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.48424321E-05. + Largest element of DIIS residual : -0.33206734E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.21396691E-05. + Largest element of DIIS residual : 0.14545662E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.20453663E-05. + Largest element of DIIS residual : -0.14133692E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.10148633E-05. + Largest element of DIIS residual : -0.89497807E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.93913507E-06. + Largest element of DIIS residual : -0.58801833E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.68352536E-06. + Largest element of DIIS residual : -0.49496090E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.43900238E-06. + Largest element of DIIS residual : -0.21506232E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.31412379E-06. + Largest element of DIIS residual : -0.20777456E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.11903958E-06. + Largest element of DIIS residual : -0.92190612E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.11269000E-06. + Largest element of DIIS residual : -0.68510029E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.49737344E-07. + Largest element of DIIS residual : -0.44866174E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.35793775E-07. + Largest element of DIIS residual : -0.25507395E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.30007301E-07. + Largest element of DIIS residual : -0.25117439E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.19413280E-07. + Largest element of DIIS residual : -0.14083934E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.17310910E-07. + Largest element of DIIS residual : -0.16015932E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.88224337E-08. + Largest element of DIIS residual : -0.81010523E-08. + Perturbed Lambda equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 17 0 139 0 0.0541083395 AA + 28 28 130 84 -0.0479523757 ABAB + 28 28 84 130 -0.0479523757 ABAB + 28 28 127 84 -0.0477822032 ABAB + 28 28 84 127 -0.0477822032 ABAB + 41 41 139 82 0.0424240392 ABAB + 41 41 82 139 0.0424240392 ABAB + 41 41 139 68 0.0414619758 ABAB + 41 41 68 139 0.0414619758 ABAB + 28 28 116 84 -0.0398565910 ABAB + 28 28 84 116 -0.0398565910 ABAB + 41 41 139 48 0.0389521978 ABAB + 41 41 48 139 0.0389521978 ABAB + 41 28 139 130 0.0382999161 ABAB + 28 41 130 139 0.0382999161 ABAB + 28 28 138 84 -0.0380152767 ABAB + 28 28 84 138 -0.0380152767 ABAB + 28 28 128 84 -0.0378268306 ABAB + 28 28 84 128 -0.0378268306 ABAB + 41 28 139 127 0.0373501303 ABAB + First-order density matrix is being calculated (Symmetry block 4, perturbation 1) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 35.2 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 7) + @FORMDXIJ-I, Using CC response density for pair ( 7, 8) + @FORMDXIJ-I, Using CC response density for pair ( 9, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 17) + dD(ij)/dx contribution from formdxij + -0.00000027019840 -0.00000009017251 -0.00000026657096 0.00001121737700 + 0.00000335991413 0.00001509198501 -0.00000532864785 -0.00000969722572 + -0.00000147962489 -0.00001377523403 0.00000516483259 0.00000565385418 + -0.00000702877766 -0.00001178663218 0.00000756866810 -0.00008453243187 + -0.00000600549472 -0.00004381023283 0.00000623675811 0.00007511714481 + 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0108187486 + 0.0114655394 -0.0814665605 -0.0041433570 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 100341.83/ 3174.41 seconds. +--executable xsdcc finished with status 0 in 3174.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.67/ 1.69 seconds. +--executable xanti finished with status 0 in 1.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.67/ 0.66 seconds. +--executable xbcktrn finished with status 0 in 0.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0358317263 0.0000000000 0.0000000000 + C #2 2 -0.0358317263 0.0000000000 0.0000000000 + C #3 1 0.0000000000 0.0009354169 0.0000000000 + C #3 2 0.0000000000 -0.0009354169 0.0000000000 + O #4 1 -0.0303227767 0.0000000000 0.0000000000 + O #4 2 0.0303227767 0.0000000000 0.0000000000 + O #5 1 0.0000000000 -0.0018039576 0.0000000000 + O #5 2 0.0000000000 0.0018039576 0.0000000000 + + + Evaluation of 2e integral derivatives required 59.34 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0716634526 + 0.0018708338 -0.0606455533 -0.0036079153 + @CHECKOUT-I, Total execution time (CPU/WALL): 59.31/ 30.09 seconds. +--executable xvdint finished with status 0 in 30.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 2424342 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 17.2 seconds. + 18627247 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2494113 AO integral derivatives were read from file DIIJK. + Transformation of first index required 2.0 seconds. + Transformation of remaining indices required 21.4 seconds. + 19102736 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4896424 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.7 seconds. + Transformation of remaining indices required 40.6 seconds. + 38205472 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 4, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.5 seconds. + Construction of required 76.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.43328385E-01. + Largest element of DIIS residual : -0.43328385E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.31279325E-01. + Largest element of DIIS residual : -0.98944529E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.77050856E-02. + Largest element of DIIS residual : 0.68997502E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.48742372E-02. + Largest element of DIIS residual : 0.37189695E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.28302153E-02. + Largest element of DIIS residual : 0.26114933E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.15001677E-02. + Largest element of DIIS residual : 0.76636528E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.11968285E-02. + Largest element of DIIS residual : 0.93021953E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.65303036E-03. + Largest element of DIIS residual : 0.48555900E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.50176631E-03. + Largest element of DIIS residual : 0.33069744E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.33411444E-03. + Largest element of DIIS residual : 0.26394493E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.21597652E-03. + Largest element of DIIS residual : 0.13226198E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.15714407E-03. + Largest element of DIIS residual : 0.95921559E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.70298654E-04. + Largest element of DIIS residual : 0.45522827E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.53534906E-04. + Largest element of DIIS residual : 0.24849152E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.20326088E-04. + Largest element of DIIS residual : 0.14187234E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.15091615E-04. + Largest element of DIIS residual : 0.72705619E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.96934586E-05. + Largest element of DIIS residual : 0.60836165E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.52269558E-05. + Largest element of DIIS residual : 0.34336238E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.43866514E-05. + Largest element of DIIS residual : 0.36261084E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.27230377E-05. + Largest element of DIIS residual : 0.25729860E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.24504633E-05. + Largest element of DIIS residual : 0.18779292E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.16183816E-05. + Largest element of DIIS residual : 0.12814233E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.10874703E-05. + Largest element of DIIS residual : 0.77601278E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.76329751E-06. + Largest element of DIIS residual : 0.51049852E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.36690511E-06. + Largest element of DIIS residual : 0.25684397E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.25393776E-06. + Largest element of DIIS residual : 0.18091656E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.11942829E-06. + Largest element of DIIS residual : 0.87985837E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.71944499E-07. + Largest element of DIIS residual : 0.67937897E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.58109641E-07. + Largest element of DIIS residual : 0.58905051E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.47531801E-07. + Largest element of DIIS residual : 0.41674403E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.39088557E-07. + Largest element of DIIS residual : 0.38385418E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.31601475E-07. + Largest element of DIIS residual : 0.26421188E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.23704639E-07. + Largest element of DIIS residual : 0.18934088E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.16201034E-07. + Largest element of DIIS residual : 0.10552359E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.83697043E-08. + Largest element of DIIS residual : 0.58760869E-08. + Perturbed amplitude equations converged in 35 iterations. + Dominant contributions to perturbed wavefunction: + 40 0 46 0 0.0817129015 AA + 17 0 139 0 0.0792931123 AA + 40 0 47 0 -0.0667811755 AA + 40 0 48 0 -0.0641202327 AA + 41 0 42 0 0.0499358800 AA + 41 0 72 0 -0.0491167739 AA + 18 0 139 0 -0.0485353704 AA + 41 41 139 68 -0.0478318917 ABAB + 41 41 68 139 -0.0478318917 ABAB + 41 41 139 72 -0.0472808312 ABAB + 41 41 72 139 -0.0472808312 ABAB + 41 0 68 0 -0.0464577314 AA + 41 41 139 81 -0.0449768799 ABAB + 41 41 81 139 -0.0449768799 ABAB + 26 0 112 0 0.0427408994 AA + 41 0 52 0 -0.0414116722 AA + 41 0 81 0 -0.0406529291 AA + 41 0 47 0 -0.0403400339 AA + 41 0 46 0 0.0378646521 AA + 41 41 139 78 -0.0376841434 ABAB + norm of converged amps 0.72900993018620674 + special occupied indices: + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 4 + 3 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + Memory requirement in dtrp1rhfd 26448999 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 90163.61 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.41412878E-01. + Largest element of DIIS residual : -0.41412878E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.28394447E-01. + Largest element of DIIS residual : 0.97036560E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.64859268E-02. + Largest element of DIIS residual : 0.56724790E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.41798753E-02. + Largest element of DIIS residual : 0.33697944E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.22531891E-02. + Largest element of DIIS residual : 0.14671405E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.12817426E-02. + Largest element of DIIS residual : 0.76460998E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.61475913E-03. + Largest element of DIIS residual : -0.57369753E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.39301982E-03. + Largest element of DIIS residual : -0.32276808E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.30246102E-03. + Largest element of DIIS residual : -0.22261194E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.18512879E-03. + Largest element of DIIS residual : -0.14786156E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.14601229E-03. + Largest element of DIIS residual : -0.13029837E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.88297693E-04. + Largest element of DIIS residual : -0.62107206E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.74415043E-04. + Largest element of DIIS residual : -0.55782228E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.33800249E-04. + Largest element of DIIS residual : -0.21781286E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.25749936E-04. + Largest element of DIIS residual : -0.15908904E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.14570196E-04. + Largest element of DIIS residual : -0.11143819E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.88902730E-05. + Largest element of DIIS residual : -0.57773064E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.66147042E-05. + Largest element of DIIS residual : -0.56086096E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.37627797E-05. + Largest element of DIIS residual : -0.32490203E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.36707469E-05. + Largest element of DIIS residual : -0.32647835E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.23476253E-05. + Largest element of DIIS residual : -0.21651472E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.21437729E-05. + Largest element of DIIS residual : -0.16004664E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.15817898E-05. + Largest element of DIIS residual : -0.13120389E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.10801366E-05. + Largest element of DIIS residual : -0.72795212E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.87996179E-06. + Largest element of DIIS residual : -0.69098985E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.45841341E-06. + Largest element of DIIS residual : -0.34689773E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.40945078E-06. + Largest element of DIIS residual : -0.28763680E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.20709230E-06. + Largest element of DIIS residual : -0.17459789E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.15821882E-06. + Largest element of DIIS residual : -0.11280651E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.12160244E-06. + Largest element of DIIS residual : -0.10047298E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.78277736E-07. + Largest element of DIIS residual : -0.56997285E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.67751552E-07. + Largest element of DIIS residual : -0.59935583E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.38275573E-07. + Largest element of DIIS residual : -0.33854117E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.33668770E-07. + Largest element of DIIS residual : -0.27879848E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.22165163E-07. + Largest element of DIIS residual : -0.21584778E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.16497239E-07. + Largest element of DIIS residual : -0.12646390E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.12794538E-07. + Largest element of DIIS residual : -0.11646434E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.79186919E-08. + Largest element of DIIS residual : -0.54460137E-08. + Perturbed Lambda equations converged in 38 iterations. + Dominant contributions to perturbed wavefunction: + 41 41 139 68 -0.0688870131 ABAB + 41 41 68 139 -0.0688870131 ABAB + 41 41 139 72 -0.0678505310 ABAB + 41 41 72 139 -0.0678505310 ABAB + 40 0 46 0 0.0632683442 AA + 41 41 139 81 -0.0627107071 ABAB + 41 41 81 139 -0.0627107071 ABAB + 17 0 139 0 0.0551015762 AA + 41 41 139 52 -0.0534154518 ABAB + 41 41 52 139 -0.0534154518 ABAB + 40 0 48 0 -0.0494685398 AA + 41 41 139 78 -0.0484988241 ABAB + 41 41 78 139 -0.0484988241 ABAB + 40 0 47 0 -0.0462318712 AA + 41 28 72 84 0.0425298227 ABAB + 28 41 84 72 0.0425298227 ABAB + 41 28 68 84 0.0424614035 ABAB + 28 41 84 68 0.0424614035 ABAB + 18 0 139 0 -0.0409306588 AA + 41 28 81 84 0.0386990632 ABAB + First-order density matrix is being calculated (Symmetry block 4, perturbation 2) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 7.9 seconds. + Calculation of the contributions of to dI(a,b)/dx required 33.8 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 4, 4) + @FORMDXIJ-I, Using CC response density for pair ( 7, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 9) + dD(ij)/dx contribution from formdxij + 0.00000012494949 0.00000027099606 0.00000023616858 -0.00000765245657 + -0.00000084646486 -0.00001193368327 -0.00000461552788 0.00003485742436 + 0.00000611022973 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0055365555 + 0.0019327901 -0.0038975960 -0.0779845708 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 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0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 97945.42/ 3099.32 seconds. +--executable xsdcc finished with status 0 in 3099.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.93/ 1.72 seconds. +--executable xanti finished with status 0 in 1.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.25/ 0.75 seconds. +--executable xbcktrn finished with status 0 in 0.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0038999137 0.0000000000 0.0000000000 + C #2 2 -0.0038999137 0.0000000000 0.0000000000 + C #3 1 0.0000000000 0.0409957276 0.0000000000 + C #3 2 0.0000000000 -0.0409957276 0.0000000000 + O #4 1 -0.0012677700 0.0000000000 0.0000000000 + O #4 2 0.0012677700 0.0000000000 0.0000000000 + O #5 1 0.0000000000 -0.0336938747 0.0000000000 + O #5 2 0.0000000000 0.0336938747 0.0000000000 + + + Evaluation of 2e integral derivatives required 56.30 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0077998274 + 0.0819914551 -0.0025355399 -0.0673877494 + @CHECKOUT-I, Total execution time (CPU/WALL): 56.28/ 30.11 seconds. +--executable xvdint finished with status 0 in 30.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 2363295 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 20.9 seconds. + 18627247 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2431785 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.9 seconds. + Transformation of remaining indices required 22.1 seconds. + 19102736 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4769203 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.6 seconds. + Transformation of remaining indices required 39.1 seconds. + 38205472 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 4, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.4 seconds. + Construction of required 73.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.28514407E-01. + Largest element of DIIS residual : 0.28514407E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.15232280E-01. + Largest element of DIIS residual : -0.55591184E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.74064528E-02. + Largest element of DIIS residual : 0.36998434E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.18490834E-02. + Largest element of DIIS residual : 0.12908716E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.20299108E-02. + Largest element of DIIS residual : 0.11346422E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.10896151E-02. + Largest element of DIIS residual : 0.43776037E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.53590446E-03. + Largest element of DIIS residual : -0.24960552E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.29227539E-03. + Largest element of DIIS residual : -0.16891067E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.14301125E-03. + Largest element of DIIS residual : -0.12434310E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.11217166E-03. + Largest element of DIIS residual : -0.98424844E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.85762852E-04. + Largest element of DIIS residual : -0.64140704E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.59405801E-04. + Largest element of DIIS residual : -0.42649499E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.35241142E-04. + Largest element of DIIS residual : -0.24944573E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.24205884E-04. + Largest element of DIIS residual : -0.13695665E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.11555965E-04. + Largest element of DIIS residual : -0.75727753E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.67726329E-05. + Largest element of DIIS residual : -0.46947779E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.43728696E-05. + Largest element of DIIS residual : -0.29523670E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.24503961E-05. + Largest element of DIIS residual : -0.20034875E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.18580968E-05. + Largest element of DIIS residual : -0.14695236E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.12226619E-05. + Largest element of DIIS residual : -0.11363973E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.98158672E-06. + Largest element of DIIS residual : -0.74366177E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.68143583E-06. + Largest element of DIIS residual : -0.55655668E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.46712813E-06. + Largest element of DIIS residual : -0.35511204E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.32450809E-06. + Largest element of DIIS residual : -0.24092227E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.20394444E-06. + Largest element of DIIS residual : -0.13378800E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.11381472E-06. + Largest element of DIIS residual : -0.94399329E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.85070006E-07. + Largest element of DIIS residual : -0.59591376E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.48011033E-07. + Largest element of DIIS residual : -0.36117662E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.33214534E-07. + Largest element of DIIS residual : -0.24761276E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.21228666E-07. + Largest element of DIIS residual : -0.17855980E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.15707790E-07. + Largest element of DIIS residual : -0.12566180E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.11680910E-07. + Largest element of DIIS residual : -0.87337460E-08. + Perturbed amplitude equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 40 0 46 0 0.0250927909 AA + 17 0 139 0 -0.0248471913 AA + 37 0 85 0 0.0246734055 AA + 37 0 84 0 0.0229610000 AA + 18 0 139 0 0.0199986229 AA + 40 0 48 0 -0.0180957352 AA + 40 0 47 0 -0.0170937293 AA + 41 0 47 0 0.0157041789 AA + 40 37 140 85 0.0151951315 ABAB + 37 40 85 140 0.0151951315 ABAB + 40 37 85 140 0.0144760999 ABAB + 37 40 140 85 0.0144760999 ABAB + 28 0 130 0 -0.0122269529 AA + 28 0 136 0 -0.0120749142 AA + 38 0 84 0 -0.0118052822 AA + 41 0 46 0 -0.0117892001 AA + 41 0 42 0 -0.0117227503 AA + 41 0 48 0 0.0114846763 AA + 27 0 115 0 0.0112445131 AA + 41 0 51 0 -0.0108650973 AA + norm of converged amps 0.33465075064706418 + special occupied indices: + Memory requirement in dtrp1rhfd 26448999 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 76359.76 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.30884756E-01. + Largest element of DIIS residual : 0.30884756E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.18574286E-01. + Largest element of DIIS residual : -0.57943215E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.66824348E-02. + Largest element of DIIS residual : 0.36540293E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.18626768E-02. + Largest element of DIIS residual : 0.15682204E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.18680352E-02. + Largest element of DIIS residual : 0.12399071E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.10873660E-02. + Largest element of DIIS residual : 0.58195449E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.50813166E-03. + Largest element of DIIS residual : -0.28425240E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.28590022E-03. + Largest element of DIIS residual : 0.17062487E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.10939611E-03. + Largest element of DIIS residual : -0.52624936E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.56807694E-04. + Largest element of DIIS residual : 0.39616949E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.21631637E-04. + Largest element of DIIS residual : 0.20267464E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.18460017E-04. + Largest element of DIIS residual : 0.11348939E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.94990102E-05. + Largest element of DIIS residual : 0.92062306E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.70634640E-05. + Largest element of DIIS residual : -0.42908376E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.50576965E-05. + Largest element of DIIS residual : 0.35913830E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.21850909E-05. + Largest element of DIIS residual : -0.18588613E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.18746551E-05. + Largest element of DIIS residual : -0.13604621E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.11926503E-05. + Largest element of DIIS residual : -0.10665206E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.92040248E-06. + Largest element of DIIS residual : -0.68605821E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.63121863E-06. + Largest element of DIIS residual : -0.52325556E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.44142287E-06. + Largest element of DIIS residual : -0.32015210E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.29484669E-06. + Largest element of DIIS residual : -0.19483259E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.17103752E-06. + Largest element of DIIS residual : -0.13017716E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11297971E-06. + Largest element of DIIS residual : -0.69443300E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.67550917E-07. + Largest element of DIIS residual : -0.48680855E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.38362287E-07. + Largest element of DIIS residual : -0.31583414E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.31387498E-07. + Largest element of DIIS residual : -0.25724034E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.21720012E-07. + Largest element of DIIS residual : -0.19280687E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.16612326E-07. + Largest element of DIIS residual : -0.13947351E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.12991410E-07. + Largest element of DIIS residual : -0.10984595E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.90795019E-08. + Largest element of DIIS residual : -0.73007563E-08. + Perturbed Lambda equations converged in 31 iterations. + Dominant contributions to perturbed wavefunction: + 17 0 139 0 -0.0202008463 AA + 40 0 46 0 0.0197513078 AA + 40 37 140 85 0.0174520113 ABAB + 37 40 85 140 0.0174520113 ABAB + 40 37 85 140 0.0171673924 ABAB + 37 40 140 85 0.0171673924 ABAB + 27 0 111 0 -0.0151721901 AA + 17 0 140 0 -0.0151584200 AA + 40 0 48 0 -0.0148026200 AA + 27 18 113 45 0.0139059047 ABAB + 18 27 45 113 0.0139059047 ABAB + 37 0 84 0 0.0136155910 AA + 37 0 85 0 0.0132770255 AA + 40 0 47 0 -0.0130576047 AA + 37 16 140 113 -0.0129812134 ABAB + 16 37 113 140 -0.0129812134 ABAB + 38 27 113 113 0.0127630308 ABAB + 27 38 113 113 0.0127630308 ABAB + 27 17 140 85 -0.0125558098 ABAB + 17 27 85 140 -0.0125558098 ABAB + First-order density matrix is being calculated (Symmetry block 4, perturbation 3) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.4 seconds. + Calculation of the contributions of to dI(a,b)/dx required 35.5 seconds. + dD(ij)/dx contribution from formdxij + 0.00000001874621 0.00000001311782 0.00000007928238 -0.00000055671277 + 0.00000176111627 -0.00000399269315 0.00000130280260 0.00000830973283 + 0.00000077948300 0.00000086240606 -0.00000230944564 -0.00000113538832 + 0.00000053636012 0.00000416428921 -0.00000340234939 -0.00000176890288 + -0.00005008623070 0.00001222469899 -0.00002115060421 -0.00001695942007 + 0.00000121664469 0.00003446400616 0.00007370061710 0.00013673710836 + -0.00002416504502 0.00000401186649 0.00016169716109 0.00008187718798 + -0.00019692601086 -0.00002687781013 0.00017221763879 0.00043022810852 + 0.00003540403569 0.00022319308904 0.00132880012382 -0.00025598878479 + 0.00030807024915 -0.00060624501675 -0.00000014481620 -0.00018794460076 + 0.00027255479086 0.00051194586035 -0.00001201569049 0.00034802458424 + -0.00008418531100 -0.00003277047925 0.00094777936825 -0.00041364184746 + -0.00004809154162 -0.00801810704844 0.00336246050233 -0.00004502904027 + 0.00303965724076 -0.00147902173433 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000199966432 0.00000827032649 + 0.00000382509903 -0.00000051480007 -0.00001521466589 -0.00000936437723 + -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000167836939 -0.00000059862547 0.00000056278542 0.00000138193798 + 0.00000345833665 -0.00000105092038 -0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000046847971 0.00000099885598 + 0.00001314224534 0.00002835497141 0.00011779035566 0.00001498351219 + 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 + -0.00017590636900 -0.00036301284294 -0.00016966578729 0.00003525909103 + 0.00059254840375 0.00037330550545 -0.00000070628726 -0.00000130801422 + -0.00000057562700 0.00008242923115 -0.00000890595539 0.00002039539243 + 0.00000637674335 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perturbation. + Convergence reached after 31 iterations. + U*G(pq,rs) contribution is being calculated + (Symmetry block 4, perturbation 3) + + CCSD(T) contribution to force constants + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 83765.02/ 2654.87 seconds. +--executable xsdcc finished with status 0 in 2654.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 5.47/ 1.71 seconds. +--executable xanti finished with status 0 in 1.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.06/ 0.70 seconds. +--executable xbcktrn finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 -0.0248834680 0.0000000000 0.0000000000 + C #2 2 0.0248834680 0.0000000000 0.0000000000 + C #3 1 0.0000000000 0.0004911869 0.0000000000 + C #3 2 0.0000000000 -0.0004911869 0.0000000000 + O #4 1 0.0307068077 0.0000000000 0.0000000000 + O #4 2 -0.0307068077 0.0000000000 0.0000000000 + O #5 1 0.0000000000 0.0001455308 0.0000000000 + O #5 2 0.0000000000 -0.0001455308 0.0000000000 + + + Evaluation of 2e integral derivatives required 55.75 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0497669360 + 0.0009823737 0.0614136154 0.0002910615 + @CHECKOUT-I, Total execution time (CPU/WALL): 55.73/ 29.81 seconds. +--executable xvdint finished with status 0 in 29.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 2362995 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 21.7 seconds. + 18627247 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 2431362 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.8 seconds. + Transformation of remaining indices required 23.4 seconds. + 19102736 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4767815 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.3 seconds. + Transformation of remaining indices required 39.6 seconds. + 38205472 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 4, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 1.5 seconds. + Construction of required 82.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.12506834E-01. + Largest element of DIIS residual : 0.12506834E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.78448133E-02. + Largest element of DIIS residual : 0.51774433E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.34353849E-02. + Largest element of DIIS residual : 0.31342315E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.13700708E-02. + Largest element of DIIS residual : -0.11102862E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.11338581E-02. + Largest element of DIIS residual : -0.96899687E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.72960378E-03. + Largest element of DIIS residual : -0.59713955E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.55128359E-03. + Largest element of DIIS residual : -0.47180445E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.44740710E-03. + Largest element of DIIS residual : -0.33824027E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.31823832E-03. + Largest element of DIIS residual : -0.24095795E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.18079976E-03. + Largest element of DIIS residual : -0.11602691E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.13105217E-03. + Largest element of DIIS residual : -0.85736649E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.55401779E-04. + Largest element of DIIS residual : -0.38647448E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.40648108E-04. + Largest element of DIIS residual : -0.28589691E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.20841852E-04. + Largest element of DIIS residual : -0.17974857E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.14861400E-04. + Largest element of DIIS residual : -0.10882642E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.11777353E-04. + Largest element of DIIS residual : -0.11220293E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.80879410E-05. + Largest element of DIIS residual : -0.65489371E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.74849135E-05. + Largest element of DIIS residual : -0.64523730E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.51966355E-05. + Largest element of DIIS residual : -0.40042356E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.40941947E-05. + Largest element of DIIS residual : -0.28262975E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.26059393E-05. + Largest element of DIIS residual : -0.20488463E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.15550308E-05. + Largest element of DIIS residual : -0.10046979E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.12588911E-05. + Largest element of DIIS residual : -0.93777388E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.59597990E-06. + Largest element of DIIS residual : -0.48687962E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.54500478E-06. + Largest element of DIIS residual : -0.40902737E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.33039316E-06. + Largest element of DIIS residual : -0.30342760E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.29032481E-06. + Largest element of DIIS residual : -0.17592279E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.20662246E-06. + Largest element of DIIS residual : -0.17301775E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13416605E-06. + Largest element of DIIS residual : -0.90577517E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10786071E-06. + Largest element of DIIS residual : -0.76565997E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.47582000E-07. + Largest element of DIIS residual : -0.32592493E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.34623626E-07. + Largest element of DIIS residual : -0.24785216E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.16560944E-07. + Largest element of DIIS residual : -0.15887027E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.10937170E-07. + Largest element of DIIS residual : 0.99528632E-08. + Perturbed amplitude equations converged in 34 iterations. + Dominant contributions to perturbed wavefunction: + 17 0 139 0 -0.0363095409 AA + 35 0 84 0 -0.0260374953 AA + 41 0 46 0 -0.0255114373 AA + 41 0 51 0 -0.0194774865 AA + 25 0 112 0 0.0192702752 AA + 14 0 139 0 0.0170516358 AA + 41 0 48 0 0.0164653136 AA + 37 0 85 0 -0.0150339656 AA + 41 0 72 0 0.0135934830 AA + 18 0 139 0 0.0113655063 AA + 39 25 112 139 0.0112838372 ABAB + 25 39 139 112 0.0112838372 ABAB + 40 37 140 85 -0.0111889575 ABAB + 37 40 85 140 -0.0111889575 ABAB + 39 25 139 112 0.0108265646 ABAB + 25 39 112 139 0.0108265646 ABAB + 14 0 140 0 -0.0108188994 AA + 40 37 85 140 -0.0107647511 ABAB + 37 40 140 85 -0.0107647511 ABAB + 39 25 140 112 -0.0107538912 ABAB + norm of converged amps 0.33034722212654838 + special occupied indices: + Memory requirement in dtrp1rhfd 26448999 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 81165.04 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.12013907E-01. + Largest element of DIIS residual : 0.12013907E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.71996954E-02. + Largest element of DIIS residual : 0.43083054E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.26786089E-02. + Largest element of DIIS residual : 0.23516710E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.12887786E-02. + Largest element of DIIS residual : -0.91630392E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.90921384E-03. + Largest element of DIIS residual : -0.79425784E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.60878782E-03. + Largest element of DIIS residual : -0.50393405E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.45089003E-03. + Largest element of DIIS residual : -0.37725778E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.32264870E-03. + Largest element of DIIS residual : -0.24807622E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.22714736E-03. + Largest element of DIIS residual : -0.20084511E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.15403751E-03. + Largest element of DIIS residual : -0.11352645E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.12295777E-03. + Largest element of DIIS residual : -0.89581243E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.60370200E-04. + Largest element of DIIS residual : -0.41413060E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.43542897E-04. + Largest element of DIIS residual : -0.28326183E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.21971971E-04. + Largest element of DIIS residual : -0.15991034E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.12403898E-04. + Largest element of DIIS residual : -0.86651708E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.94842991E-05. + Largest element of DIIS residual : -0.82236181E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.54945616E-05. + Largest element of DIIS residual : -0.50277098E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.53860286E-05. + Largest element of DIIS residual : -0.49067590E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.39937902E-05. + Largest element of DIIS residual : -0.35080484E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.34502053E-05. + Largest element of DIIS residual : -0.26165820E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.25602515E-05. + Largest element of DIIS residual : -0.21614714E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.17395079E-05. + Largest element of DIIS residual : -0.12363490E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.13107677E-05. + Largest element of DIIS residual : -0.96772626E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.70026727E-06. + Largest element of DIIS residual : -0.54417039E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.53340660E-06. + Largest element of DIIS residual : -0.37928182E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.31264266E-06. + Largest element of DIIS residual : -0.27938433E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.23168829E-06. + Largest element of DIIS residual : -0.17839782E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.18162813E-06. + Largest element of DIIS residual : -0.16355513E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13088979E-06. + Largest element of DIIS residual : -0.11073115E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10909210E-06. + Largest element of DIIS residual : -0.96440868E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.78242660E-07. + Largest element of DIIS residual : -0.67046277E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.59043919E-07. + Largest element of DIIS residual : -0.45474042E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.41981521E-07. + Largest element of DIIS residual : -0.34705215E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.26944878E-07. + Largest element of DIIS residual : -0.21439524E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.20651233E-07. + Largest element of DIIS residual : -0.16272349E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.12660868E-07. + Largest element of DIIS residual : -0.11152934E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.99174046E-08. + Largest element of DIIS residual : -0.83463975E-08. + Perturbed Lambda equations converged in 37 iterations. + Dominant contributions to perturbed wavefunction: + 17 0 139 0 -0.0259508670 AA + 41 0 46 0 -0.0193478175 AA + 41 0 48 0 0.0146577075 AA + 35 0 84 0 -0.0141405020 AA + 39 25 112 139 0.0139591995 ABAB + 25 39 139 112 0.0139591995 ABAB + 14 0 139 0 0.0138241385 AA + 41 0 51 0 -0.0137115890 AA + 41 41 139 72 0.0130986127 ABAB + 41 41 72 139 0.0130986127 ABAB + 40 37 140 85 -0.0130068155 ABAB + 37 40 85 140 -0.0130068155 ABAB + 39 25 140 112 -0.0128618856 ABAB + 25 39 112 140 -0.0128618856 ABAB + 40 37 85 140 -0.0128594441 ABAB + 37 40 140 85 -0.0128594441 ABAB + 39 25 139 112 0.0128279871 ABAB + 25 39 112 139 0.0128279871 ABAB + 39 25 112 140 -0.0125822856 ABAB + 25 39 140 112 -0.0125822856 ABAB + First-order density matrix is being calculated (Symmetry block 4, perturbation 4) + There are 648 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 8.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 35.2 seconds. + dD(ij)/dx contribution from formdxij + 0.00000005181087 -0.00000004645176 -0.00000007054167 -0.00000082318864 + 0.00000087623762 0.00000268352897 0.00000458035258 -0.00000246649156 + -0.00000363772565 -0.00000006330324 0.00000140541437 0.00000259875959 + 0.00000524076128 -0.00000269983040 0.00000128882274 0.00006471091493 + -0.00002267102666 0.00001165867692 0.00002491925471 -0.00001661648711 + -0.00001541393850 -0.00017082177750 0.00006195001354 -0.00014530121278 + -0.00016886905910 0.00002188992342 0.00009141565991 -0.00023691626945 + 0.00003890840220 -0.00000345126491 0.00020417111287 -0.00019296480578 + 0.00001397207116 -0.00113538763340 0.00026485406248 -0.00040822783630 + 0.00042181699198 -0.00014827318128 0.00040324604582 0.00192841817941 + -0.00136513829141 -0.00166425653824 0.00024435523692 0.00007154736475 + -0.00042508088393 0.00028175103757 -0.00022192673482 -0.00052578226510 + -0.00121837824745 0.00213744695455 0.00467556937728 0.00022921412180 + -0.00088211490020 -0.00210354818928 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000028402441 0.00000332125582 + -0.00004113932445 -0.00000896132145 0.00000543825387 0.00000647504857 + -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000142500353 -0.00000109468392 0.00001392764399 0.00000093939580 + -0.00000216756945 0.00000515082160 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00000080558735 -0.00000848019766 + 0.00006946421545 0.00004211920265 -0.00000756357603 -0.00000728238533 + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + -0.00001072242275 -0.00003335554454 0.00169943490136 0.00058277210644 + 0.00008342488654 0.00028446578013 -0.00000145281245 0.00000113921108 + 0.00000063265101 0.00010997415059 0.00000806923075 -0.00001270962937 + 0.00119021065206 0.00011609852927 -0.00016718839973 -0.00010789846488 + -0.00000402207904 -0.00000030941983 -0.00000002355642 0.00012909027535 + 0.00001357994573 0.00011273416005 -0.00063072541274 -0.00094195682957 + -0.00063352636958 0.00000279251061 0.00002962087667 -0.00001526373392 + -0.00007262441432 -0.00128406505033 -0.00071437815190 0.00186726622616 + -0.00056507114117 -0.00012858136304 -0.00070087243343 0.00149680881757 + 0.00002274856694 -0.00001271227075 -0.00007606794604 -0.00099387006162 + -0.00065914964376 0.00160644445348 0.00072888996612 -0.00060638304548 + -0.00114715927003 0.00055160534071 -0.00003089630531 0.00000453722426 + 0.00010418484529 0.00112255595966 0.00048120455549 -0.00180906789994 + 0.00086446842275 0.00042885914017 0.00047828783895 -0.00248117167863 + 0.00000223650528 0.00000016703336 -0.00000496139061 -0.00007331795255 + 0.00003258260699 -0.00008992760622 0.00056563999496 -0.00034063010529 + 0.00029465341847 -0.00047235626829 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00000145281245 -0.00000402207904 + 0.00002962087667 0.00002274856694 -0.00003089630531 0.00000223650528 + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000113921108 -0.00000030941983 -0.00001526373392 -0.00001271227075 + 0.00000453722426 0.00000016703336 -0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000063265101 -0.00000002355642 + -0.00007262441432 -0.00007606794604 0.00010418484529 -0.00000496139061 + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00010997415059 0.00012909027535 -0.00128406505033 -0.00099387006162 + 0.00112255595966 -0.00007331795255 0.00000028402441 -0.00000142500353 + -0.00000080558735 -0.00001072242275 0.00000806923075 0.00001357994573 + -0.00071437815190 -0.00065914964376 0.00048120455549 0.00003258260699 + 0.00000332125582 -0.00000109468392 -0.00000848019766 -0.00003335554454 + -0.00001270962937 0.00011273416005 0.00186726622616 0.00160644445348 + -0.00180906789994 -0.00008992760622 -0.00004113932445 0.00001392764399 + 0.00006946421545 0.00169943490136 0.00119021065206 -0.00063072541274 + -0.00056507114117 0.00072888996612 0.00086446842275 0.00056563999496 + -0.00000896132145 0.00000093939580 0.00004211920265 0.00058277210644 + 0.00011609852927 -0.00094195682957 -0.00012858136304 -0.00060638304548 + 0.00042885914017 -0.00034063010529 0.00000543825387 -0.00000216756945 + -0.00000756357603 0.00008342488654 -0.00016718839973 -0.00063352636958 + -0.00070087243343 -0.00114715927003 0.00047828783895 0.00029465341847 + 0.00000647504857 0.00000515082160 -0.00000728238533 0.00028446578013 + -0.00010789846488 0.00000279251061 0.00149680881757 0.00055160534071 + -0.00248117167863 -0.00047235626829 0.00000005181087 -0.00000082318864 + 0.00000458035258 -0.00000006330324 0.00000524076128 0.00006471091493 + 0.00002491925471 -0.00017082177750 -0.00016886905910 -0.00023691626945 + 0.00020417111287 -0.00113538763340 0.00042181699198 0.00192841817941 + 0.00024435523692 0.00028175103757 -0.00121837824745 0.00022921412180 + -0.00000004645176 0.00000087623762 -0.00000246649156 0.00000140541437 + -0.00000269983040 -0.00002267102666 -0.00001661648711 0.00006195001354 + 0.00002188992342 0.00003890840220 -0.00019296480578 0.00026485406248 + -0.00014827318128 -0.00136513829141 0.00007154736475 -0.00022192673482 + 0.00213744695455 -0.00088211490020 -0.00000007054167 0.00000268352897 + -0.00000363772565 0.00000259875959 0.00000128882274 0.00001165867692 + -0.00001541393850 -0.00014530121278 0.00009141565991 -0.00000345126491 + 0.00001397207116 -0.00040822783630 0.00040324604582 -0.00166425653824 + -0.00042508088393 -0.00052578226510 0.00467556937728 -0.00210354818928 + oo 3.6963293000541805E-004 + oo -4.5829406460221123E-003 + oo -1.1063399992360006E-003 + oo 1.1380860937176569E-003 + Calculation of the contributions of to dI(i,a)/dx required 26.1 seconds. + First-order Z-vector equations are solved for 1 perturbation. + Convergence reached after 30 iterations. + U*G(pq,rs) contribution is being calculated + (Symmetry block 4, perturbation 4) + + CCSD(T) contribution to force constants + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0072717056 + -0.0897308279 0.0023621634 0.0913480706 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 89319.02/ 2827.33 seconds. +--executable xsdcc finished with status 0 in 2827.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 5.11/ 1.67 seconds. +--executable xanti finished with status 0 in 1.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.69/ 0.65 seconds. +--executable xbcktrn finished with status 0 in 0.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + O #4 y 0.0000000000 + O #4 z 0.0000000000 + O #5 x 0.0000000000 + O #5 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 -0.0002397885 0.0000000000 0.0000000000 + C #2 2 0.0002397885 0.0000000000 0.0000000000 + C #3 1 0.0000000000 -0.0278207464 0.0000000000 + C #3 2 0.0000000000 0.0278207464 0.0000000000 + O #4 1 0.0000580067 0.0000000000 0.0000000000 + O #4 2 -0.0000580067 0.0000000000 0.0000000000 + O #5 1 0.0000000000 0.0339231470 0.0000000000 + O #5 2 0.0000000000 -0.0339231470 0.0000000000 + + + Evaluation of 2e integral derivatives required 51.31 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0004795770 + -0.0556414928 0.0001160133 0.0678462940 + @CHECKOUT-I, Total execution time (CPU/WALL): 51.29/ 28.69 seconds. +--executable xvdint finished with status 0 in 28.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.35/ 2.12 seconds. +--executable xanti finished with status 0 in 2.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.76/ 0.79 seconds. +--executable xbcktrn finished with status 0 in 0.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2514619977 + C #2 y -2.1982319625 + C #2 z 1.6028965276 + C #3 x 2.8990119581 + C #3 z -0.3694770791 + O #4 y 2.7662128840 + O #4 z -1.8710397324 + O #5 x -3.4177481385 + O #5 z 0.3861582862 + + + FE#1 0.0000000000 0.0000000000 0.2514619977 + C #2 1 0.0000000000 -1.0991159812 0.8014482638 + C #2 2 0.0000000000 1.0991159812 0.8014482638 + C #3 1 1.4495059791 0.0000000000 -0.1847385396 + C #3 2 -1.4495059791 0.0000000000 -0.1847385396 + O #4 1 0.0000000000 1.3831064420 -0.9355198662 + O #4 2 0.0000000000 -1.3831064420 -0.9355198662 + O #5 1 -1.7088740692 0.0000000000 0.1930791431 + O #5 2 1.7088740692 0.0000000000 0.1930791431 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -33.5626722560 + C #2 y -14.0956148869 + C #2 z -5.9650528120 + C #3 x 2.5418200918 + C #3 z -3.0502450892 + O #4 y -95.1383400050 + O #4 z 58.5503967071 + O #5 x 110.3530710777 + O #5 z -15.9724265499 + + + FE#1 0.0000000000 0.0000000000 -33.5626722560 + C #2 1 0.0000000000 -7.0478074435 -2.9825264060 + C #2 2 0.0000000000 7.0478074435 -2.9825264060 + C #3 1 1.2709100459 0.0000000000 -1.5251225446 + C #3 2 -1.2709100459 0.0000000000 -1.5251225446 + O #4 1 0.0000000000 -47.5691700025 29.2751983535 + O #4 2 0.0000000000 47.5691700025 29.2751983535 + O #5 1 55.1765355388 0.0000000000 -7.9862132750 + O #5 2 -55.1765355388 0.0000000000 -7.9862132750 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0873343461 + C #2 y -1.1312133695 + C #2 z 0.7914498358 + C #3 x 1.5348067675 + C #3 z -0.2068710579 + O #4 y 1.2619673272 + O #4 z -0.8534346369 + O #5 x -1.5851385092 + O #5 z 0.1815215129 + + + FE#1 0.0000000000 0.0000000000 0.0873343461 + C #2 1 0.0000000000 -0.5656066847 0.3957249179 + C #2 2 0.0000000000 0.5656066847 0.3957249179 + C #3 1 0.7674033838 0.0000000000 -0.1034355290 + C #3 2 -0.7674033838 0.0000000000 -0.1034355290 + O #4 1 0.0000000000 0.6309836636 -0.4267173185 + O #4 2 0.0000000000 -0.6309836636 -0.4267173185 + O #5 1 -0.7925692546 0.0000000000 0.0907607565 + O #5 2 0.7925692546 0.0000000000 0.0907607565 + + + + Kinetic energy integral Hessian + ------------------------------- + + + Symmetry 1 + + FE#1 z C #2 y C #2 z C #3 x C #3 z O #4 y + + FE#1 z -0.533873 + C #2 y 0.413198 0.802609 + C #2 z 0.235252 -2.842716 -1.746377 + C #3 x 0.065205 0.005940 -0.006481 2.585788 + C #3 z 0.308638 -0.003064 0.002342 -0.658750 -3.551859 + O #4 y -0.020340 -0.437777 2.432140 -0.000183 0.000526 0.402900 + O #4 z -0.002385 2.432772 1.508223 0.000011 0.000309 -2.412079 + O #5 x -0.002664 0.000186 -0.000007 -2.077878 0.599939 0.000440 + O #5 z -0.007632 -0.000190 0.000559 0.600015 3.240569 -0.000246 + + O #4 z O #5 x O #5 z + + O #4 z -1.506208 + O #5 x -0.000277 2.042767 + O #5 z 0.000060 -0.596990 -3.233556 + + + Symmetry 2 + + FE#1 x C #2 x C #3 x C #3 z O #4 x O #5 x + + FE#1 x 0.112564 + C #2 x 0.389003 -3.593179 + C #3 x -0.526216 0.009726 2.592903 + C #3 z 0.065205 -0.006481 -0.658750 -3.554186 + O #4 x -0.009713 3.194733 0.000847 0.000011 -3.186281 + O #5 x 0.034362 -0.000283 -2.077260 0.600015 0.000414 2.042766 + O #5 z -0.002664 -0.000007 0.599939 3.240644 -0.000277 -0.596990 + + O #5 z + + O #5 z -3.233556 + + + Symmetry 3 + + FE#1 y C #2 y C #2 z C #3 y O #4 y O #4 z + + FE#1 y 0.042392 + C #2 y -0.383127 0.819282 + C #2 z 0.413198 -2.842716 -1.745204 + C #3 y 0.314042 0.000291 -0.003064 -3.614227 + O #4 y 0.034693 -0.437393 2.432772 -0.000533 0.402942 + O #4 z -0.020340 2.432140 1.508107 0.000526 -2.412079 -1.506206 + O #5 y -0.007999 0.000947 -0.000190 3.300427 0.000291 -0.000246 + + O #5 y + + O #5 y -3.293666 + + + Symmetry 4 + + C #2 x C #3 y O #4 x O #5 y + + C #2 x -3.592019 + C #3 y 0.005940 -3.616488 + O #4 x 3.194848 -0.000183 -3.186279 + O #5 y 0.000186 3.300500 0.000440 -3.293666 + + + + + FE#1 x FE#1 y FE#1 z C #1 x C #1 y C #1 z + + FE#1 x 0.112564 + FE#1 y 0.000000 0.042392 + FE#1 z 0.000000 0.000000 -0.533873 + + C #1 x 0.194501 0.000000 0.000000 -1.796300 + C #1 y 0.000000 -0.191564 0.206599 0.000000 0.405473 + C #1 z 0.000000 0.206599 0.117626 0.000000 -1.421358 -0.872895 + + C #2 x 0.194501 0.000000 0.000000 -0.000290 0.000000 0.000000 + C #2 y 0.000000 -0.191564 -0.206599 0.000000 0.004168 0.000000 + C #2 z 0.000000 -0.206599 0.117626 0.000000 -0.000000 -0.000293 + + C #1 x -0.263108 0.000000 0.032603 0.002431 0.001485 -0.001620 + C #1 y 0.000000 0.157021 0.000000 0.001485 0.000073 -0.000766 + C #1 z 0.032603 0.000000 0.154319 -0.001620 -0.000766 0.000586 + + C #2 x -0.263108 0.000000 -0.032603 0.002431 -0.001485 0.001620 + C #2 y 0.000000 0.157021 0.000000 -0.001485 0.000073 -0.000766 + C #2 z -0.032603 0.000000 0.154319 0.001620 -0.000766 0.000586 + + O #1 x -0.004856 0.000000 0.000000 1.597395 0.000000 0.000000 + O #1 y 0.000000 0.017346 -0.010170 0.000000 -0.218792 1.216228 + O #1 z 0.000000 -0.010170 -0.001192 0.000000 1.216228 0.754083 + + O #2 x -0.004856 0.000000 0.000000 -0.000029 0.000000 0.000000 + O #2 y 0.000000 0.017346 0.010170 0.000000 0.000096 0.000158 + O #2 z 0.000000 0.010170 -0.001192 0.000000 0.000158 0.000029 + + O #1 x 0.017181 0.000000 -0.001332 -0.000071 0.000046 -0.000002 + O #1 y 0.000000 -0.004000 0.000000 0.000046 0.000237 -0.000048 + O #1 z -0.001332 0.000000 -0.003816 -0.000002 -0.000048 0.000140 + + O #2 x 0.017181 0.000000 0.001332 -0.000071 -0.000046 0.000002 + O #2 y 0.000000 -0.004000 0.000000 -0.000046 0.000237 -0.000048 + O #2 z 0.001332 0.000000 -0.003816 0.000002 -0.000048 0.000140 + + + C #2 x C #2 y C #2 z C #1 x C #1 y C #1 z + + C #2 x -1.796300 + C #2 y 0.000000 0.405473 + C #2 z 0.000000 1.421358 -0.872895 + + C #1 x 0.002431 -0.001485 -0.001620 1.294673 + C #1 y -0.001485 0.000073 0.000766 0.000000 -1.807679 + C #1 z -0.001620 0.000766 0.000586 -0.329375 0.000000 -1.776511 + + C #2 x 0.002431 0.001485 0.001620 0.001779 0.000000 -0.000000 + C #2 y 0.001485 0.000073 0.000766 0.000000 0.000565 0.000000 + C #2 z 0.001620 0.000766 0.000586 0.000000 0.000000 0.000582 + + O #1 x -0.000029 0.000000 0.000000 0.000212 -0.000046 0.000003 + O #1 y 0.000000 0.000096 -0.000158 -0.000046 -0.000133 0.000131 + O #1 z 0.000000 -0.000158 0.000029 0.000003 0.000131 0.000077 + + O #2 x 1.597395 0.000000 0.000000 0.000212 0.000046 0.000003 + O #2 y 0.000000 -0.218792 -1.216228 0.000046 -0.000133 -0.000131 + O #2 z 0.000000 -1.216228 0.754083 0.000003 -0.000131 0.000077 + + O #1 x -0.000071 -0.000046 -0.000002 -1.038784 0.000000 0.299988 + O #1 y -0.000046 0.000237 0.000048 0.000000 1.650232 0.000000 + O #1 z -0.000002 0.000048 0.000140 0.299988 0.000000 1.620303 + + O #2 x -0.000071 0.000046 0.000002 0.000155 0.000000 0.000019 + O #2 y 0.000046 0.000237 0.000048 0.000000 -0.000018 0.000000 + O #2 z 0.000002 0.000048 0.000140 0.000019 0.000000 -0.000019 + + + C #2 x C #2 y C #2 z O #1 x O #1 y O #1 z + + C #2 x 1.294673 + C #2 y 0.000000 -1.807679 + C #2 z 0.329375 0.000000 -1.776511 + + O #1 x 0.000212 0.000046 -0.000003 -1.593140 + O #1 y 0.000046 -0.000133 0.000131 0.000000 0.201461 + O #1 z -0.000003 0.000131 0.000077 0.000000 -1.206040 -0.753103 + + O #2 x 0.000212 -0.000046 -0.000003 -0.000001 0.000000 0.000000 + O #2 y -0.000046 -0.000133 -0.000131 0.000000 0.000011 0.000000 + O #2 z -0.000003 -0.000131 0.000077 0.000000 -0.000000 -0.000001 + + O #1 x 0.000155 0.000000 -0.000019 0.000103 0.000110 -0.000069 + O #1 y 0.000000 -0.000018 0.000000 0.000110 0.000073 -0.000062 + O #1 z -0.000019 0.000000 -0.000019 -0.000069 -0.000062 0.000015 + + O #2 x -1.038784 0.000000 -0.299988 0.000103 -0.000110 0.000069 + O #2 y 0.000000 1.650232 0.000000 -0.000110 0.000073 -0.000062 + O #2 z -0.299988 0.000000 1.620303 0.000069 -0.000062 0.000015 + + + O #2 x O #2 y O #2 z O #1 x O #1 y O #1 z + + O #2 x -1.593140 + O #2 y 0.000000 0.201461 + O #2 z 0.000000 1.206040 -0.753103 + + O #1 x 0.000103 -0.000110 -0.000069 1.021383 + O #1 y -0.000110 0.000073 0.000062 0.000000 -1.646833 + O #1 z -0.000069 0.000062 0.000015 -0.298495 0.000000 -1.616778 + + O #2 x 0.000103 0.000110 0.000069 -0.000000 0.000000 0.000000 + O #2 y 0.000110 0.000073 0.000062 0.000000 0.000000 0.000000 + O #2 z 0.000069 0.000062 0.000015 0.000000 0.000000 0.000000 + + + O #2 x O #2 y O #2 z + + O #2 x 1.021383 + O #2 y 0.000000 -1.646833 + O #2 z 0.298495 0.000000 -1.616778 + + + + + Nuclear attraction integral Hessian + ----------------------------------- + + + Symmetry 1 + + FE#1 z C #2 y C #2 z C #3 x C #3 z O #4 y + + FE#1 z 42.945996 + C #2 y -22.270644 -12.471577 + C #2 z -16.534449 61.313347 55.399963 + C #3 x -3.972286 1.835762 -0.859060 -45.584781 + C #3 z -22.638087 -1.014707 -1.533947 15.026758 87.510514 + O #4 y -5.573200 -6.154836 -38.462388 1.295611 -1.283136 -3.730265 + O #4 z -0.196361 -37.606623 -36.399809 -0.855842 -0.387008 46.173782 + O #5 x -1.198231 1.373068 -0.914578 19.724119 -9.260541 1.675924 + O #5 z -3.577100 -0.421373 -0.931759 -9.339569 -62.951472 -0.855059 + + O #4 z O #5 x O #5 z + + O #4 z 37.359106 + O #5 x -1.143741 -32.986105 + O #5 z -0.375929 12.517090 67.836260 + + + Symmetry 2 + + FE#1 x C #2 x C #3 x C #3 z O #4 x O #5 x + + FE#1 x -6.365637 + C #2 x -25.473321 87.182367 + C #3 x 26.824947 0.051051 -47.193904 + C #3 z -3.984616 -1.177419 15.162626 87.911856 + O #4 x -3.744693 -63.356598 -0.485554 -0.832541 66.890609 + O #5 x 8.758704 1.596502 20.803461 -9.168050 0.696237 -31.854904 + O #5 z -1.271592 -0.964893 -9.406553 -62.449764 -0.849554 12.492592 + + O #5 z + + O #5 z 68.196023 + + + Symmetry 3 + + FE#1 y C #2 y C #2 z C #3 y O #4 y O #4 z + + FE#1 y 4.163550 + C #2 y 16.934178 -11.781487 + C #2 z -22.176995 61.587517 56.291079 + C #3 y -23.124842 0.073255 -1.119789 85.828235 + O #4 y 5.638807 -4.591181 -37.909081 0.847530 -2.141786 + O #4 z -5.652239 -38.170213 -35.731061 -1.367763 46.015437 37.939538 + O #5 y -3.611692 -0.634765 -0.381652 -63.624177 0.246630 -0.825222 + + O #5 y + + O #5 y 67.624004 + + + Symmetry 4 + + C #2 x C #3 y O #4 x O #5 y + + C #2 x 88.041632 + C #3 y 2.444447 86.231049 + O #4 x -62.599242 1.355496 67.461955 + O #5 y 1.343565 -63.118840 1.193985 67.982921 + + + + + FE#1 x FE#1 y FE#1 z C #1 x C #1 y C #1 z + + FE#1 x -6.365637 + FE#1 y 0.000000 4.163550 + FE#1 z 0.000000 0.000000 42.945996 + + C #1 x -12.736660 0.000000 0.000000 43.806000 + C #1 y 0.000000 8.467089 -11.135322 0.000000 -6.063266 + C #1 z 0.000000 -11.088497 -8.267224 0.000000 30.725216 27.922760 + + C #2 x -12.736660 0.000000 0.000000 -0.214816 0.000000 0.000000 + C #2 y 0.000000 8.467089 11.135322 0.000000 0.172523 0.068543 + C #2 z 0.000000 11.088497 -8.267224 0.000000 -0.068543 -0.222779 + + C #1 x 13.412474 0.000000 -1.986143 0.012763 0.458940 -0.214765 + C #1 y 0.000000 -11.562421 0.000000 0.611112 0.018314 -0.279947 + C #1 z -1.992308 0.000000 -11.319043 -0.294355 -0.253677 -0.383487 + + C #2 x 13.412474 0.000000 1.986143 0.012763 -0.458940 0.214765 + C #2 y 0.000000 -11.562421 0.000000 -0.611112 0.018314 -0.279947 + C #2 z 1.992308 0.000000 -11.319043 0.294355 -0.253677 -0.383487 + + O #1 x -1.872347 0.000000 0.000000 -31.488960 0.000000 0.000000 + O #1 y 0.000000 2.819403 -2.786600 0.000000 -2.686504 -19.092867 + O #1 z 0.000000 -2.826120 -0.098180 0.000000 -18.944209 -18.032717 + + O #2 x -1.872347 0.000000 0.000000 -0.189339 0.000000 0.000000 + O #2 y 0.000000 2.819403 2.786600 0.000000 0.390914 0.138327 + O #2 z 0.000000 2.826120 -0.098180 0.000000 0.140898 -0.167187 + + O #1 x 4.379352 0.000000 -0.599115 0.399125 0.343267 -0.228644 + O #1 y 0.000000 -1.805846 0.000000 0.335891 -0.158691 -0.095413 + O #1 z -0.635796 0.000000 -1.788550 -0.241223 -0.105343 -0.232940 + + O #2 x 4.379352 0.000000 0.599115 0.399125 -0.343267 0.228644 + O #2 y 0.000000 -1.805846 0.000000 -0.335891 -0.158691 -0.095413 + O #2 z 0.635796 0.000000 -1.788550 0.241223 -0.105343 -0.232940 + + + C #2 x C #2 y C #2 z C #1 x C #1 y C #1 z + + C #2 x 43.806000 + C #2 y 0.000000 -6.063266 + C #2 z 0.000000 -30.725216 27.922760 + + C #1 x 0.012763 -0.458940 -0.214765 -23.194671 + C #1 y -0.611112 0.018314 0.279947 0.000000 43.014821 + C #1 z -0.294355 0.253677 -0.383487 7.547346 0.000000 43.855592 + + C #2 x 0.012763 0.458940 0.214765 -0.402281 0.000000 0.033967 + C #2 y 0.611112 0.018314 0.279947 0.000000 -0.100704 0.000000 + C #2 z 0.294355 0.253677 -0.383487 -0.033967 0.000000 -0.100336 + + O #1 x -0.189339 0.000000 0.000000 -0.121389 0.338874 -0.208135 + O #1 y 0.000000 0.390914 -0.138327 0.323903 0.211882 -0.320784 + O #1 z 0.000000 -0.140898 -0.167187 -0.213961 -0.341941 -0.096752 + + O #2 x -31.488960 0.000000 0.000000 -0.121389 -0.338874 -0.208135 + O #2 y 0.000000 -2.686504 19.092867 -0.323903 0.211882 0.320784 + O #2 z 0.000000 18.944209 -18.032717 -0.213961 0.341941 -0.096752 + + O #1 x 0.399125 -0.343267 -0.228644 10.131895 0.000000 -4.607148 + O #1 y -0.335891 -0.158691 0.095413 0.000000 -31.685754 0.000000 + O #1 z -0.241223 0.105343 -0.232940 -4.686531 0.000000 -31.350309 + + O #2 x 0.399125 0.343267 0.228644 0.269835 0.000000 0.023123 + O #2 y 0.335891 -0.158691 0.095413 0.000000 -0.126334 0.000000 + O #2 z 0.241223 0.105343 -0.232940 0.016746 0.000000 -0.125427 + + + C #2 x C #2 y C #2 z O #1 x O #1 y O #1 z + + C #2 x -23.194671 + C #2 y 0.000000 43.014821 + C #2 z -7.547346 0.000000 43.855592 + + O #1 x -0.121389 -0.338874 0.208135 33.588141 + O #1 y -0.323903 0.211882 -0.320784 0.000000 -1.468013 + O #1 z 0.213961 -0.341941 -0.096752 0.000000 23.047305 18.824661 + + O #2 x -0.121389 0.338874 0.208135 -0.142837 0.000000 0.000000 + O #2 y 0.323903 0.211882 0.320784 0.000000 0.397120 -0.039586 + O #2 z 0.213961 0.341941 -0.096752 0.000000 0.039586 -0.145108 + + O #1 x 0.269835 0.000000 -0.023123 0.174059 0.418981 -0.285935 + O #1 y 0.000000 -0.126334 0.000000 0.298496 0.061658 -0.206305 + O #1 z -0.016746 0.000000 -0.125427 -0.212388 -0.213765 -0.093982 + + O #2 x 10.131895 0.000000 4.607148 0.174059 -0.418981 0.285935 + O #2 y 0.000000 -31.685754 0.000000 -0.298496 0.061658 -0.206305 + O #2 z 4.686531 0.000000 -31.350309 0.212388 -0.213765 -0.093982 + + + O #2 x O #2 y O #2 z O #1 x O #1 y O #1 z + + O #2 x 33.588141 + O #2 y 0.000000 -1.468013 + O #2 z 0.000000 -23.047305 18.824661 + + O #1 x 0.174059 -0.418981 -0.285935 -16.210252 + O #1 y -0.298496 0.061658 0.206305 0.000000 33.901731 + O #1 z -0.212388 0.213765 -0.093982 6.252421 0.000000 34.008071 + + O #2 x 0.174059 0.418981 0.285935 0.282800 0.000000 -0.006124 + O #2 y 0.298496 0.061658 0.206305 0.000000 -0.089729 0.000000 + O #2 z 0.212388 0.213765 -0.093982 0.006124 0.000000 -0.089941 + + + O #2 x O #2 y O #2 z + + O #2 x -16.210252 + O #2 y 0.000000 33.901731 + O #2 z -6.252421 0.000000 34.008071 + + + + + Highest order reorthonormalization Hessian + ------------------------------------------ + + + Symmetry 1 + + FE#1 z C #2 y C #2 z C #3 x C #3 z O #4 y + + FE#1 z -0.263116 + C #2 y 0.102593 -0.975611 + C #2 z 0.146512 -0.675556 -1.569949 + C #3 x 0.014979 0.009296 -0.007220 -0.642317 + C #3 z 0.144815 -0.002673 0.002334 -0.151593 -2.068474 + O #4 y -0.020002 0.949578 0.576842 0.002407 -0.002620 -0.976195 + O #4 z -0.009247 0.576180 1.421666 -0.001387 0.000535 -0.554300 + O #5 x -0.002643 0.002029 -0.001838 0.617721 0.145262 -0.000136 + O #5 z -0.018965 -0.000543 -0.000562 0.145220 1.920789 0.000079 + + O #4 z O #5 x O #5 z + + O #4 z -1.412923 + O #5 x 0.000091 -0.657966 + O #5 z -0.000031 -0.140873 -1.901231 + + + Symmetry 2 + + FE#1 x C #2 x C #3 x C #3 z O #4 x O #5 x + + FE#1 x -0.128601 + C #2 x 0.163367 -2.007466 + C #3 x -0.052261 0.015700 -0.580990 + C #3 z 0.014979 -0.007220 -0.151593 -2.054756 + O #4 x -0.018183 1.823480 0.000044 -0.001387 -1.805201 + O #5 x 0.035679 0.004919 0.617507 0.145220 -0.000139 -0.657966 + O #5 z -0.002643 -0.001838 0.145262 1.920766 0.000091 -0.140873 + + O #5 z + + O #5 z -1.901231 + + + Symmetry 3 + + FE#1 y C #2 y C #2 z C #3 y O #4 y O #4 z + + FE#1 y -0.129011 + C #2 y -0.024338 -0.925722 + C #2 z 0.102593 -0.675556 -1.555411 + C #3 y 0.147355 0.002413 -0.002673 -2.081691 + O #4 y 0.024535 0.948357 0.576180 0.003404 -0.976201 + O #4 z -0.020002 0.576842 1.421747 -0.002620 -0.554300 -1.412923 + O #5 y -0.018542 -0.000711 -0.000543 1.928519 -0.000095 0.000079 + + O #5 y + + O #5 y -1.909172 + + + Symmetry 4 + + C #2 x C #3 y O #4 x O #5 y + + C #2 x -1.992722 + C #3 y 0.009296 -2.068008 + O #4 x 1.823353 0.002407 -1.805202 + O #5 y 0.002029 1.928496 -0.000136 -1.909172 + + + + + FE#1 x FE#1 y FE#1 z C #1 x C #1 y C #1 z + + FE#1 x -0.128601 + FE#1 y 0.000000 -0.129011 + FE#1 z 0.000000 0.000000 -0.263116 + + C #1 x 0.081683 0.000000 0.000000 -1.000047 + C #1 y 0.000000 -0.012169 0.051296 0.000000 -0.475333 + C #1 z 0.000000 0.051296 0.073256 0.000000 -0.337778 -0.781340 + + C #2 x 0.081683 0.000000 0.000000 -0.003686 0.000000 0.000000 + C #2 y 0.000000 -0.012169 -0.051296 0.000000 0.012472 0.000000 + C #2 z 0.000000 -0.051296 0.073256 0.000000 0.000000 -0.003634 + + C #1 x -0.026130 0.000000 0.007490 0.003925 0.002324 -0.001805 + C #1 y 0.000000 0.073677 0.000000 0.002324 0.000603 -0.000668 + C #1 z 0.007490 0.000000 0.072408 -0.001805 -0.000668 0.000584 + + C #2 x -0.026130 0.000000 -0.007490 0.003925 -0.002324 0.001805 + C #2 y 0.000000 0.073677 0.000000 -0.002324 0.000603 -0.000668 + C #2 z -0.007490 0.000000 0.072408 0.001805 -0.000668 0.000584 + + O #1 x -0.009092 0.000000 0.000000 0.911708 0.000000 0.000000 + O #1 y 0.000000 0.012267 -0.010001 0.000000 0.474484 0.288255 + O #1 z 0.000000 -0.010001 -0.004624 0.000000 0.288255 0.710853 + + O #2 x -0.009092 0.000000 0.000000 0.000032 0.000000 0.000000 + O #2 y 0.000000 0.012267 0.010001 0.000000 -0.000305 -0.000166 + O #2 z 0.000000 0.010001 -0.004624 0.000000 -0.000166 -0.000020 + + O #1 x 0.017839 0.000000 -0.001322 0.001230 0.000507 -0.000459 + O #1 y 0.000000 -0.009271 0.000000 0.000507 -0.000178 -0.000136 + O #1 z -0.001322 0.000000 -0.009482 -0.000459 -0.000136 -0.000141 + + O #2 x 0.017839 0.000000 0.001322 0.001230 -0.000507 0.000459 + O #2 y 0.000000 -0.009271 0.000000 -0.000507 -0.000178 -0.000136 + O #2 z 0.001322 0.000000 -0.009482 0.000459 -0.000136 -0.000141 + + + C #2 x C #2 y C #2 z C #1 x C #1 y C #1 z + + C #2 x -1.000047 + C #2 y 0.000000 -0.475333 + C #2 z 0.000000 0.337778 -0.781340 + + C #1 x 0.003925 -0.002324 -0.001805 -0.305827 + C #1 y -0.002324 0.000603 0.000668 0.000000 -1.037425 + C #1 z -0.001805 0.000668 0.000584 -0.075796 0.000000 -1.030807 + + C #2 x 0.003925 0.002324 0.001805 0.015332 0.000000 -0.000000 + C #2 y 0.002324 0.000603 0.000668 0.000000 -0.003421 0.000000 + C #2 z 0.001805 0.000668 0.000584 0.000000 0.000000 -0.003430 + + O #1 x 0.000032 0.000000 0.000000 0.000011 0.000602 -0.000347 + O #1 y 0.000000 -0.000305 0.000166 0.000602 0.000851 -0.000655 + O #1 z 0.000000 0.000166 -0.000020 -0.000347 -0.000655 0.000134 + + O #2 x 0.911708 0.000000 0.000000 0.000011 -0.000602 -0.000347 + O #2 y 0.000000 0.474484 -0.288255 -0.000602 0.000851 0.000655 + O #2 z 0.000000 -0.288255 0.710853 -0.000347 0.000655 0.000134 + + O #1 x 0.001230 -0.000507 -0.000459 0.308807 0.000000 0.072621 + O #1 y -0.000507 -0.000178 0.000136 0.000000 0.964254 0.000000 + O #1 z -0.000459 0.000136 -0.000141 0.072621 0.000000 0.960389 + + O #2 x 0.001230 0.000507 0.000459 -0.000054 0.000000 -0.000010 + O #2 y 0.000507 -0.000178 0.000136 0.000000 0.000006 0.000000 + O #2 z 0.000459 0.000136 -0.000141 -0.000010 0.000000 0.000006 + + + C #2 x C #2 y C #2 z O #1 x O #1 y O #1 z + + C #2 x -0.305827 + C #2 y 0.000000 -1.037425 + C #2 z 0.075796 0.000000 -1.030807 + + O #1 x 0.000011 -0.000602 0.000347 -0.902601 + O #1 y -0.000602 0.000851 -0.000655 0.000000 -0.488099 + O #1 z 0.000347 -0.000655 0.000134 0.000000 -0.277150 -0.706461 + + O #2 x 0.000011 0.000602 0.000347 0.000000 0.000000 0.000000 + O #2 y 0.000602 0.000851 0.000655 0.000000 -0.000001 0.000000 + O #2 z 0.000347 0.000655 0.000134 0.000000 0.000000 0.000000 + + O #1 x -0.000054 0.000000 0.000010 -0.000035 -0.000034 0.000023 + O #1 y 0.000000 0.000006 0.000000 -0.000034 -0.000024 0.000020 + O #1 z 0.000010 0.000000 0.000006 0.000023 0.000020 -0.000008 + + O #2 x 0.308807 0.000000 -0.072621 -0.000035 0.000034 -0.000023 + O #2 y 0.000000 0.964254 0.000000 0.000034 -0.000024 0.000020 + O #2 z -0.072621 0.000000 0.960389 -0.000023 0.000020 -0.000008 + + + O #2 x O #2 y O #2 z O #1 x O #1 y O #1 z + + O #2 x -0.902601 + O #2 y 0.000000 -0.488099 + O #2 z 0.000000 0.277150 -0.706461 + + O #1 x -0.000035 0.000034 0.000023 -0.328983 + O #1 y 0.000034 -0.000024 -0.000020 0.000000 -0.954586 + O #1 z 0.000023 -0.000020 -0.000008 -0.070436 0.000000 -0.950615 + + O #2 x -0.000035 -0.000034 -0.000023 0.000000 0.000000 0.000000 + O #2 y -0.000034 -0.000024 -0.000020 0.000000 -0.000000 0.000000 + O #2 z -0.000023 -0.000020 -0.000008 0.000000 0.000000 -0.000000 + + + O #2 x O #2 y O #2 z + + O #2 x -0.328983 + O #2 y 0.000000 -0.954586 + O #2 z 0.070436 0.000000 -0.950615 + + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.84459158 -4.68848495 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + + Electronic contributions to static part of dipole moment derivatives + -------------------------------------------------------------------- + + + Total dipole moment derivatives + ------------------------------- + + + Symmetry 1 + Ez + + FE#1 z -26.18887671 + C #2 y 2.02322660 + C #2 z -13.06038594 + C #3 x 1.42518207 + C #3 z -11.86272228 + O #4 y -2.11780216 + O #4 z -14.83973715 + O #5 x -1.58320449 + O #5 z -16.04827792 + + Symmetry 2 + Ex + + FE#1 x -26.53875936 + C #2 x -11.56343767 + C #3 x -18.75488507 + C #3 z 0.99951604 + O #4 x -16.28832751 + O #5 x -8.85459039 + O #5 z -0.86179699 + + Symmetry 3 + Ey + + FE#1 y -26.46313175 + C #2 y -16.46328422 + C #2 z 3.34945127 + C #3 y -11.68857517 + O #4 y -11.17637863 + O #4 z -3.43631793 + O #5 y -16.20863023 + + + + Ex Ey Ez + + FE#1 x -26.538759 0.000000 0.000000 + FE#1 y 0.000000 -26.463132 0.000000 + FE#1 z 0.000000 0.000000 -26.188877 + + C #21 x -5.781719 0.000000 0.000000 + C #21 y 0.000000 -8.231642 1.011613 + C #21 z 0.000000 1.674726 -6.530193 + + C #22 x -5.781719 0.000000 0.000000 + C #22 y 0.000000 -8.231642 -1.011613 + C #22 z 0.000000 -1.674726 -6.530193 + + C #31 x -9.377443 0.000000 0.712591 + C #31 y 0.000000 -5.844288 0.000000 + C #31 z 0.499758 0.000000 -5.931361 + + C #32 x -9.377443 0.000000 -0.712591 + C #32 y 0.000000 -5.844288 0.000000 + C #32 z -0.499758 0.000000 -5.931361 + + O #41 x -8.144164 0.000000 0.000000 + O #41 y 0.000000 -5.588189 -1.058901 + O #41 z 0.000000 -1.718159 -7.419869 + + O #42 x -8.144164 0.000000 0.000000 + O #42 y 0.000000 -5.588189 1.058901 + O #42 z 0.000000 1.718159 -7.419869 + + O #51 x -4.427295 0.000000 -0.791602 + O #51 y 0.000000 -8.104315 0.000000 + O #51 z -0.430898 0.000000 -8.024139 + + O #52 x -4.427295 0.000000 0.791602 + O #52 y 0.000000 -8.104315 0.000000 + O #52 z 0.430898 0.000000 -8.024139 + + Evaluation of 1e integral derivatives required 2.55 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 17.6274689375 + C #2 y 0.7795578486 + C #2 z 7.9164610766 + C #3 x 7.5337968324 + C #3 z -0.3640074809 + O #4 y 54.8797748952 + O #4 z -34.2076810415 + O #5 x -64.0190302593 + O #5 z 9.0277585083 + + + FE#1 0.0000000000 0.0000000000 17.6274689375 + C #2 1 0.0000000000 0.3897789243 3.9582305383 + C #2 2 0.0000000000 -0.3897789243 3.9582305383 + C #3 1 3.7668984162 0.0000000000 -0.1820037404 + C #3 2 -3.7668984162 0.0000000000 -0.1820037404 + O #4 1 0.0000000000 27.4398874476 -17.1038405208 + O #4 2 0.0000000000 -27.4398874476 -17.1038405208 + O #5 1 -32.0095151297 0.0000000000 4.5138792541 + O #5 2 32.0095151297 0.0000000000 4.5138792541 + + + Evaluation of 2e integral derivatives required 145.40 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000034365 + C #2 y -0.0000025458 + C #2 z 0.0000020341 + C #3 x 0.0000020445 + C #3 z 0.0000033779 + O #4 y -0.0000003222 + O #4 z -0.0000000055 + O #5 x 0.0000039711 + O #5 z -0.0000019699 + + + FE#1 0.0000000000 0.0000000000 -0.0000034365 + C #2 1 0.0000000000 -0.0000012729 0.0000010170 + C #2 2 0.0000000000 0.0000012729 0.0000010170 + C #3 1 0.0000010222 0.0000000000 0.0000016889 + C #3 2 -0.0000010222 0.0000000000 0.0000016889 + O #4 1 0.0000000000 -0.0000001611 -0.0000000027 + O #4 2 0.0000000000 0.0000001611 -0.0000000027 + O #5 1 0.0000019856 0.0000000000 -0.0000009850 + O #5 2 -0.0000019856 0.0000000000 -0.0000009850 + + + Molecular gradient norm 0.760E-05 + + Molecular hessian + ----------------- + + + Symmetry 1 + + FE#1 z C #2 y C #2 z C #3 x C #3 z O #4 y + + FE#1 z 0.216743 + C #2 y 0.083623 1.738894 + C #2 z -0.148229 -0.985945 0.827010 + C #3 x -0.017275 -0.045371 0.065329 2.415863 + C #3 z -0.111063 0.013342 0.006784 -0.212147 0.211726 + O #4 y 0.054954 -1.423982 0.904099 0.056768 -0.003798 1.464997 + O #4 z 0.002918 0.898621 -0.691302 -0.052642 0.000919 -0.960097 + O #5 x 0.037318 0.054733 -0.056870 -2.117765 0.221349 -0.040992 + O #5 z 0.039631 -0.009642 0.005736 0.216736 -0.108366 0.004842 + + O #4 z O #5 x O #5 z + + O #4 z 0.691569 + O #5 x 0.035967 2.192844 + O #5 z -0.004105 -0.237764 0.067104 + + + Symmetry 2 + + FE#1 x C #2 x C #3 x C #3 z O #4 x O #5 x + + FE#1 x 0.366808 + C #2 x -0.150864 0.210073 + C #3 x -0.143084 0.031091 2.145484 + C #3 z -0.055817 0.044616 -0.198374 0.124492 + O #4 x 0.038073 -0.080938 0.004609 -0.007704 0.039824 + O #5 x -0.110932 -0.009362 -2.038100 0.217279 -0.001567 2.159961 + O #5 z 0.029737 -0.010643 0.215110 -0.078572 0.002155 -0.236358 + + O #5 z + + O #5 z 0.057798 + + + Symmetry 3 + + FE#1 y C #2 y C #2 z C #3 y O #4 y O #4 z + + FE#1 y 0.390975 + C #2 y -0.192564 1.614888 + C #2 z 0.060821 -1.012927 0.780300 + C #3 y -0.153368 -0.012253 0.027637 0.228059 + O #4 y -0.093518 -1.413187 0.929513 0.029685 1.482010 + O #4 z 0.073278 0.929954 -0.697791 -0.026885 -0.980859 0.702191 + O #5 y 0.048475 0.003116 -0.005044 -0.092122 -0.004990 0.004512 + + O #5 y + + O #5 y 0.045521 + + + Symmetry 4 + + C #2 x C #3 y O #4 x O #5 y + + C #2 x 0.178033 + C #3 y -0.091394 0.194146 + O #4 x -0.070790 0.015879 0.037868 + O #5 y 0.021575 -0.084172 -0.004318 0.043967 + + + + + FE#1 x FE#1 y FE#1 z C #1 x C #1 y C #1 z + + FE#1 x 0.366808 + FE#1 y 0.000000 0.390975 + FE#1 z 0.000000 0.000000 0.216743 + + C #1 x -0.075432 0.000000 0.000000 0.097026 + C #1 y 0.000000 -0.096282 0.041812 0.000000 0.838445 + C #1 z 0.000000 0.030411 -0.074114 0.000000 -0.499718 0.401828 + + C #2 x -0.075432 0.000000 0.000000 0.008010 0.000000 0.000000 + C #2 y 0.000000 -0.096282 -0.041812 0.000000 -0.031001 -0.006746 + C #2 z 0.000000 -0.030411 -0.074114 0.000000 0.006746 0.011677 + + C #1 x -0.071542 0.000000 -0.008638 0.007773 -0.011343 0.016332 + C #1 y 0.000000 -0.076684 0.000000 -0.022849 -0.003063 0.006909 + C #1 z -0.027908 0.000000 -0.055532 0.011154 0.003335 0.001696 + + C #2 x -0.071542 0.000000 0.008638 0.007773 0.011343 -0.016332 + C #2 y 0.000000 -0.076684 0.000000 0.022849 -0.003063 0.006909 + C #2 z 0.027908 0.000000 -0.055532 -0.011154 0.003335 0.001696 + + O #1 x 0.019036 0.000000 0.000000 -0.037932 0.000000 0.000000 + O #1 y 0.000000 -0.046759 0.027477 0.000000 -0.709292 0.458403 + O #1 z 0.000000 0.036639 0.001459 0.000000 0.457144 -0.347273 + + O #2 x 0.019036 0.000000 0.000000 -0.002537 0.000000 0.000000 + O #2 y 0.000000 -0.046759 -0.027477 0.000000 0.002699 0.006354 + O #2 z 0.000000 -0.036639 0.001459 0.000000 -0.007833 0.001622 + + O #1 x -0.055466 0.000000 0.018659 -0.002341 0.013683 -0.014217 + O #1 y 0.000000 0.024238 0.000000 0.005394 0.000779 -0.001261 + O #1 z 0.014869 0.000000 0.019816 -0.002661 -0.002410 0.001434 + + O #2 x -0.055466 0.000000 -0.018659 -0.002341 -0.013683 0.014217 + O #2 y 0.000000 0.024238 0.000000 -0.005394 0.000779 -0.001261 + O #2 z -0.014869 0.000000 0.019816 0.002661 -0.002410 0.001434 + + + C #2 x C #2 y C #2 z C #1 x C #1 y C #1 z + + C #2 x 0.097026 + C #2 y 0.000000 0.838445 + C #2 z 0.000000 0.499718 0.401828 + + C #1 x 0.007773 0.011343 0.016332 1.140337 + C #1 y 0.022849 -0.003063 -0.006909 0.000000 0.105551 + C #1 z 0.011154 -0.003335 0.001696 -0.102630 0.000000 0.084054 + + C #2 x 0.007773 -0.011343 -0.016332 -0.067595 0.000000 0.003443 + C #2 y -0.022849 -0.003063 -0.006909 0.000000 0.008478 0.000000 + C #2 z -0.011154 -0.003335 0.001696 -0.003443 0.000000 0.021809 + + O #1 x -0.002537 0.000000 0.000000 0.001152 0.003970 -0.001926 + O #1 y 0.000000 0.002699 -0.006354 0.014192 0.007421 -0.000949 + O #1 z 0.000000 0.007833 0.001622 -0.013161 -0.006721 0.000230 + + O #2 x -0.037932 0.000000 0.000000 0.001152 -0.003970 -0.001926 + O #2 y 0.000000 -0.709292 -0.458403 -0.014192 0.007421 0.000949 + O #2 z 0.000000 -0.457144 -0.347273 -0.013161 0.006721 0.000230 + + O #1 x -0.002341 -0.013683 -0.014217 -1.038966 0.000000 0.109657 + O #1 y -0.005394 0.000779 0.001261 0.000000 -0.044074 0.000000 + O #1 z -0.002661 0.002410 0.001434 0.107961 0.000000 -0.046735 + + O #2 x -0.002341 0.013683 0.014217 0.019916 0.000000 -0.001018 + O #2 y 0.005394 0.000779 0.001261 0.000000 -0.001988 0.000000 + O #2 z 0.002661 0.002410 0.001434 0.000407 0.000000 -0.007448 + + + C #2 x C #2 y C #2 z O #1 x O #1 y O #1 z + + C #2 x 1.140337 + C #2 y 0.000000 0.105551 + C #2 z 0.102630 0.000000 0.084054 + + O #1 x 0.001152 -0.003970 0.001926 0.019423 + O #1 y -0.014192 0.007421 -0.000949 0.000000 0.736752 + O #1 z 0.013161 -0.006721 0.000230 0.000000 -0.485239 0.348440 + + O #2 x 0.001152 0.003970 0.001926 0.000489 0.000000 0.000000 + O #2 y 0.014192 0.007421 0.000949 0.000000 0.004253 -0.005191 + O #2 z 0.013161 0.006721 0.000230 0.000000 0.005191 -0.002655 + + O #1 x 0.019916 0.000000 0.001018 -0.000392 -0.010248 0.008992 + O #1 y 0.000000 -0.001988 0.000000 -0.001080 -0.001247 0.001128 + O #1 z -0.000407 0.000000 -0.007448 0.000539 0.001210 -0.001026 + + O #2 x -1.038966 0.000000 -0.109657 -0.000392 0.010248 -0.008992 + O #2 y 0.000000 -0.044074 0.000000 0.001080 -0.001247 0.001128 + O #2 z -0.107961 0.000000 -0.046735 -0.000539 0.001210 -0.001026 + + + O #2 x O #2 y O #2 z O #1 x O #1 y O #1 z + + O #2 x 0.019423 + O #2 y 0.000000 0.736752 + O #2 z 0.000000 0.485239 0.348440 + + O #1 x -0.000392 0.010248 0.008992 1.088201 + O #1 y 0.001080 -0.001247 -0.001128 0.000000 0.022372 + O #1 z 0.000539 -0.001210 -0.001026 -0.118531 0.000000 0.031225 + + O #2 x -0.000392 -0.010248 -0.008992 -0.008221 0.000000 0.000351 + O #2 y -0.001080 -0.001247 -0.001128 0.000000 0.000389 0.000000 + O #2 z -0.000539 -0.001210 -0.001026 -0.000351 0.000000 0.002327 + + + O #2 x O #2 y O #2 z + + O #2 x 1.088201 + O #2 y 0.000000 0.022372 + O #2 z 0.118531 0.000000 0.031225 + + + + + Total dipole moment + ------------------- + + au Debye + + z -0.64432261 -1.63770501 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + + Total dipole moment derivatives + ------------------------------- + + + Symmetry 1 + Ez + + FE#1 z -0.55422304 + C #2 y -1.32289323 + C #2 z 1.41962316 + C #3 x -0.94493784 + C #3 z 0.46168516 + O #4 y 1.07784026 + O #4 z -1.05378035 + O #5 x 0.68102530 + O #5 z -0.27330493 + + Symmetry 2 + Ex + + FE#1 x -2.08973530 + C #2 x 0.23210168 + C #3 x 5.61658227 + C #3 z -0.34050639 + O #4 x -0.26765584 + O #5 x -3.49129281 + O #5 z 0.29617568 + + Symmetry 3 + Ey + + FE#1 y -2.14300307 + C #2 y 2.66562141 + C #2 z -1.79186380 + C #3 y 1.29509991 + O #4 y -1.51898584 + O #4 z 1.05456493 + O #5 y -0.29873240 + + + + Ex Ey Ez + + FE#1 x -2.089735 0.000000 0.000000 + FE#1 y 0.000000 -2.143003 0.000000 + FE#1 z 0.000000 0.000000 -0.554223 + + C #21 x 0.116051 0.000000 0.000000 + C #21 y 0.000000 1.332811 -0.661447 + C #21 z 0.000000 -0.895932 0.709812 + + C #22 x 0.116051 0.000000 0.000000 + C #22 y 0.000000 1.332811 0.661447 + C #22 z 0.000000 0.895932 0.709812 + + C #31 x 2.808291 0.000000 -0.472469 + C #31 y 0.000000 0.647550 0.000000 + C #31 z -0.170253 0.000000 0.230843 + + C #32 x 2.808291 0.000000 0.472469 + C #32 y 0.000000 0.647550 0.000000 + C #32 z 0.170253 0.000000 0.230843 + + O #41 x -0.133828 0.000000 0.000000 + O #41 y 0.000000 -0.759493 0.538920 + O #41 z 0.000000 0.527282 -0.526890 + + O #42 x -0.133828 0.000000 0.000000 + O #42 y 0.000000 -0.759493 -0.538920 + O #42 z 0.000000 -0.527282 -0.526890 + + O #51 x -1.745646 0.000000 0.340513 + O #51 y 0.000000 -0.149366 0.000000 + O #51 z 0.148088 0.000000 -0.136652 + + O #52 x -1.745646 0.000000 -0.340513 + O #52 y 0.000000 -0.149366 0.000000 + O #52 z -0.148088 0.000000 -0.136652 + + @CHECKOUT-I, Total execution time (CPU/WALL): 147.92/ 88.27 seconds. +--executable xvdint finished with status 0 in 88.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000003436524595 + 0.000000000000000 -0.000001272910832 0.000001017032444 + 0.000000000000000 0.000001272910832 0.000001017032444 + 0.000001022236033 0.000000000000000 0.000001688936682 + -0.000001022236033 0.000000000000000 0.000001688936682 + 0.000000000000000 -0.000000161117916 -0.000000002749975 + 0.000000000000000 0.000000161117916 -0.000000002749975 + 0.000001985567793 0.000000000000000 -0.000000984956675 + -0.000001985567793 0.000000000000000 -0.000000984956675 + + masses used (in AMU) in vibrational analysis: + 55.934939300 12.000000000 12.000000000 + 12.000000000 12.000000000 15.994914630 + 15.994914630 15.994914630 15.994914630 + Normal Coordinate Analysis + ---------------------------------------------------------------- + Irreducible Harmonic Infrared Type + Representation Frequency Intensity + ---------------------------------------------------------------- + (cm-1) (km/mol) + ---------------------------------------------------------------- + ---- 0.0125 0.0000 TRANSLATION + ---- 0.0167 0.0000 TRANSLATION + ---- 0.0894 0.0000 TRANSLATION + ---- 0.5739 0.3310 ROTATION + ---- 0.6823 0.0000 ROTATION + ---- 0.7401 0.2592 ROTATION + A1 47.6673 0.0061 VIBRATION + B1 90.8309 3.9902 VIBRATION + A1 91.8816 0.3718 VIBRATION + B2 93.3073 1.3965 VIBRATION + A2 94.9933 0.0000 VIBRATION + B1 344.2649 1.6495 VIBRATION + A2 365.4799 0.0000 VIBRATION + B2 368.4943 3.7564 VIBRATION + A1 401.1631 0.5605 VIBRATION + B1 419.4421 62.6001 VIBRATION + A1 462.7821 2.2860 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+--------------------------------------------------------------------------- + + ---------------------------------------------------------------- + Dipole Moment Function + (Normal Coordinate Basis) + ---------------------------------------------------------------- + Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ + ---------------------------------------------------------------- + Q7 A1 -0.000000 0.000000 0.002498 + Q8 B1 0.063977 0.000000 -0.000000 + Q9 A1 0.000000 -0.000000 0.019528 + Q10 B2 0.000000 -0.037849 -0.000000 + Q11 A2 0.000000 0.000000 0.000000 + Q12 B1 -0.041135 0.000000 0.000000 + Q13 A2 0.000000 0.000000 0.000000 + Q14 B2 -0.000000 -0.062074 0.000000 + Q15 A1 0.000000 0.000000 0.023978 + Q16 B1 -0.253405 0.000000 0.000000 + Q17 A1 -0.000000 -0.000000 -0.048424 + Q18 B2 0.000000 0.009499 0.000000 + Q19 A1 -0.000000 0.000000 0.013415 + Q20 A1 -0.000000 -0.000000 -0.147588 + Q21 A2 0.000000 0.000000 0.000000 + Q22 B1 -0.296657 -0.000000 0.000000 + Q23 B2 -0.000000 -0.418208 0.000000 + Q24 B1 -1.275660 0.000000 0.000000 + Q25 A1 -0.000000 -0.000000 -0.520393 + Q26 B2 -0.000000 -0.714776 0.000000 + Q27 A1 0.000000 -0.000000 -0.015867 + ---------------------------------------------------------------- +--------------------------------------------------------------------------- +------------------------------------------------------------ + Parameter (MHz) (CM-1) +------------------------------------------------------------ + + R6 -.294691E-04 -.982984E-09 + R5 -.166492E-03 -.555358E-08 + SI 0.276636E+01 + + A-reduced centrifugal distortion parameters (Ir representation) + + DJ 0.105481E-03 0.351847E-08 + DK -.614883E-03 -.205103E-07 + DJK 0.888901E-03 0.296505E-07 + DELJ 0.164419E-03 0.548444E-08 + DELK -.320192E-03 -.106805E-07 + DELJK 0.535271E-03 0.178547E-07 + delJ 0.414763E-04 0.138350E-08 + delK 0.659073E-03 0.219843E-07 + + S-reduced centrifugal distortion parameters (Ir representation) + + DJ 0.452965E-04 0.151093E-08 + DK -.915806E-03 -.305480E-07 + DJK 0.125001E-02 0.416958E-07 + D1 -.414763E-04 -.138350E-08 + D2 -.595614E-04 -.198675E-08 +------------------------------------------------------------ + Rotationally projected vibrational frequencies + 1 0.0000i + 2 0.0000i + 3 0.0000i + 4 0.0000 + 5 0.0000 + 6 0.0000 + 7 47.6673 + 8 90.8309 + 9 91.8816 + 10 93.3073 + 11 94.9933 + 12 344.2649 + 13 365.4799 + 14 368.4943 + 15 401.1631 + 16 419.4421 + 17 462.7821 + 18 469.9936 + 19 511.2362 + 20 562.0790 + 21 578.5986 + 22 619.4963 + 23 637.4756 + 24 2020.4555 + 25 2021.5155 + 26 2035.4413 + 27 2102.1673 + Zero-point energy: 20.4983 kcal/mol = 85.7649 kJ/mol = 7169.383 cm-1 + + Finite temperature thermodynamic corrections: +======================================================= +Temperature Entropy Enthalpy Gibbs Energy + (K) (J/(mol K)) (kJ/mol) (kJ/mol) +======================================================= + 298.15 411.1108 27.8985 -94.6742 + 100.00 294.6729 5.6151 -23.8522 + 200.00 360.0794 15.2747 -56.7412 + 300.00 411.9752 28.1570 -95.4355 + 400.00 454.2846 42.8971 -138.8167 + 500.00 489.6312 58.7544 -186.0612 + 600.00 519.9782 75.4098 -236.5771 + 700.00 546.6166 92.6979 -289.9337 + 800.00 570.3882 110.5054 -345.8052 + 900.00 591.8638 128.7424 -403.9350 + 1000.00 611.4499 147.3348 -464.1150 + 1100.00 629.4489 166.2217 -526.1721 + 1200.00 646.0939 185.3530 -589.9597 + 1300.00 661.5694 204.6882 -655.3520 + 1400.00 676.0244 224.1945 -722.2396 + 1500.00 689.5812 243.8449 -790.5269 + 1600.00 702.3420 263.6178 -860.1294 + 1700.00 714.3922 283.4951 -930.9717 + 1800.00 725.8049 303.4623 -1002.9866 + 1900.00 736.6424 323.5070 -1076.1135 + 2000.00 746.9584 343.6191 -1150.2977 +======================================================= + @CHECKOUT-I, Total execution time (CPU/WALL): 0.69/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + The final electronic energy is -1714.953300710073563 a.u. + This computation required 96508.37 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Sat 23 Aug 2025 05:44:43 PM PDT +Total of 96508 seconds elapsed for this process. diff --git a/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.quadrature b/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.quadrature new file mode 100644 index 0000000..dba32e0 --- /dev/null +++ b/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.quadrature @@ -0,0 +1,262 @@ +% frequency (in cm**-1) + 47.6672512922 +% back-transformed dimensionless normal coordinates (in bohr) + -0.0000000000 0.0000000000 0.0341102994 + 0.0000000000 0.0279707121 0.0882351447 + 0.0000000000 -0.0279707121 0.0882351447 + -0.0080197952 0.0000000000 -0.0770394838 + 0.0080197952 0.0000000000 -0.0770394838 + 0.0000000000 0.0622841374 0.1381650835 + 0.0000000000 -0.0622841374 0.1381650835 + -0.0224474443 0.0000000000 -0.2062066593 + 0.0224474443 0.0000000000 -0.2062066593 +% frequency (in cm**-1) + 90.8308797000 +% back-transformed dimensionless normal coordinates (in bohr) + 0.0471795156 -0.0000000000 -0.0000000000 + -0.0327184890 -0.0000000000 0.0000000000 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-5.6419446750 0.0000000000 -1.1407879999 diff --git a/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.sh b/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.sh new file mode 100644 index 0000000..0f068fa --- /dev/null +++ b/14433/Freq/FeCO4-C2v-S0/FeCO4-C2v-S0.sh @@ -0,0 +1,67 @@ +#!/bin/bash +#SBATCH --job-name=FeCO4-C2v-S0.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=FeCO4-C2v-S0.out +#SBATCH --error=FeCO4-C2v-S0.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=FeCO4-C2v-S0.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make FeCO4-C2v-S020250822145918 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir FeCO4-C2v-S020250822145918 +if [ -e FeCO4-C2v-S020250822145918/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd FeCO4-C2v-S020250822145918 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > FeCO4-C2v-S0.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp FeCO4-C2v-S0.out $JOBPATH/FeCO4-C2v-S0.out +cp MOLDEN $JOBPATH/FeCO4-C2v-S0.molden +cp QUADRATURE $JOBPATH/FeCO4-C2v-S0.quadrature + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf FeCO4-C2v-S020250822145918 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Freq/FeCO4-C2v-S0/GENBAS b/14433/Freq/FeCO4-C2v-S0/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Freq/FeCO4-C2v-S0/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 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exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: 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2.8395490392 4.9182432065 + [FR-NORM-COORD] + vibration 1 + -0.0000000000 0.0000000000 0.0496585929 + -0.0000000000 0.0000000000 0.0332568310 + -0.0148418382 0.0527790938 0.0807116134 + -0.0000000000 0.0000000000 -0.0106611259 + 0.0148418382 -0.0527790938 0.0807116134 + -0.0000000000 0.0000000000 0.0224746681 + -0.0241408598 0.0858557177 0.0997345172 + -0.0000000000 0.0000000000 -0.0488795270 + 0.0241408598 -0.0858557177 0.0997345172 + vibration 2 + 0.0042121686 0.0203225534 -0.0000000012 + 0.0042121728 -0.0647769001 -0.0000000115 + 0.0487232580 0.0233338451 -0.0000006217 + -0.0848100274 0.0233350440 -0.0000000011 + 0.0487232767 0.0233338446 0.0000006204 + 0.0042121787 -0.1206858661 -0.0000000183 + 0.0766139607 0.0229496213 -0.0000013966 + -0.1405914609 0.0229521597 -0.0000000013 + 0.0766139912 0.0229496205 0.0000013954 + vibration 3 + 0.0000000006 0.0000000026 0.0091347057 + 0.0000000006 -0.0000000084 0.0892948583 + 0.0726201593 -0.0019510909 0.0051695697 + -0.0000000109 0.0000000030 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0.0000000000 0.0000000000 0.0465658653 + -0.0000000000 0.0000000000 0.1980829423 + 0.0019376403 0.0008696549 -0.0689804586 + 0.0000000000 -0.0000000000 -0.0674807430 + -0.0019376403 -0.0008696549 -0.0689804586 + -0.0000000000 -0.0000000000 -0.0833397798 + -0.0070895122 0.0389439020 -0.0471465433 + -0.0000000000 -0.0000000000 0.0203038782 + 0.0070895122 -0.0389439020 -0.0471465433 + vibration 17 + 0.0000000675 0.0465669057 -0.0000000000 + -0.0000001008 0.1980838081 -0.0000000000 + -0.0011172280 -0.0679774443 0.0008693850 + 0.0022349101 -0.0694824335 0.0000000000 + -0.0011172280 -0.0679774443 -0.0008693850 + -0.0000001132 -0.0833390414 0.0000000000 + 0.0040925571 -0.0021800669 0.0389431961 + -0.0081852254 -0.0696308138 -0.0000000000 + 0.0040925571 -0.0021800669 -0.0389431961 + vibration 18 + 0.0139351766 -0.0000000138 0.0000000000 + -0.1144616463 -0.0000001337 -0.0000000000 + 0.1157304807 0.0113268829 -0.0196189440 + 0.1157304382 -0.0226538022 0.0000000000 + 0.1157304807 0.0113268829 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0.0000000000 0.0000000000 0.0013970394 + -0.0000000000 -0.0000000000 -0.0020235517 + 0.0018956563 0.0795193647 -0.1344152897 + 0.0000000000 -0.0000000000 0.0033160925 + -0.0018956563 -0.0795193647 -0.1344152897 + 0.0000000000 0.0000000000 0.0004401910 + -0.0009507858 -0.0573814337 0.0982597799 + -0.0000000000 0.0000000000 -0.0011279035 + 0.0009507858 0.0573814337 0.0982597799 + vibration 27 + 0.0016050774 -0.0000000042 0.0000000000 + -0.0892095836 -0.0000000032 -0.0000000000 + -0.0017482332 -0.0593898335 0.1028662244 + -0.0017482249 0.1187797807 0.0000000000 + -0.0017482332 -0.0593898335 -0.1028662244 + 0.0628921742 0.0000000032 0.0000000000 + 0.0007860035 0.0416548742 -0.0721483616 + 0.0007860070 -0.0833098189 0.0000000000 + 0.0007860035 0.0416548742 0.0721483616 diff --git a/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.out b/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.out new file mode 100644 index 0000000..e1f95c5 --- /dev/null +++ b/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.out @@ -0,0 +1,33193 @@ + --invoking executable-- +/opt/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 + + node006 + Tue 27 May 2025 01:02:14 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Frequencies on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 aCAxCEq +C 1 rFeCEq 2 aCAxCEq 3 dC +C 1 rFeCEq 2 aCAxCEq 3 dnC +O 1 rFeOAx 3 aCAxCEq 2 d0 +O 1 rFeOEq 2 aCAxOEq 3 d0 +O 1 rFeOEq 2 aCAxOEq 4 d0 +O 1 rFeOEq 2 aCAxOEq 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + VIB = ANALYTIC + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + CPHF_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 500 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL SECOND [ 2] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM ON [ 1] *** + 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 ANALYTIC [ 1] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Frequencies on FeCO4 (C3v), S0 + There are 9 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7661879627 + rFeCE 1.8486138492 + aCAxC 91.9382356638 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9265733924 + d0 0.0000000000 + rFeOE 3.0057441988 + aCAxO 91.0404232632 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 578.548046005878746 a.u. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71052471 -0.00000000 0.00000000 + C 6 2.62708753 -0.00000000 0.00000000 + C 6 -0.82867812 1.74568797 -3.02362026 + C 6 -0.82867812 -3.49137594 -0.00000000 + C 6 -0.82867812 1.74568797 3.02362026 + O 8 4.81989865 -0.00000000 0.00000000 + O 8 -0.81366172 2.83954904 -4.91824321 + O 8 -0.81366172 -5.67909808 0.00000000 + O 8 -0.81366172 2.83954904 4.91824321 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76619 0.00000 + C [ 3] 1.84861 2.59955 0.00000 + C [ 4] 1.84861 2.59955 3.20006 0.00000 + C [ 5] 1.84861 2.59955 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51400 3.51400 3.51400 + O [ 7] 3.00574 3.51379 1.15772 4.24234 4.24234 + O [ 8] 3.00574 3.51379 4.24234 1.15772 4.24234 + O [ 9] 3.00574 3.51379 4.24234 4.24234 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23306 0.00000 + O [ 8] 4.23306 5.20524 0.00000 + O [ 9] 4.23306 5.20524 5.20524 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.21/ 0.50 seconds. +--executable xjoda finished with status 0 in 0.53 seconds (walltime). + --invoking executable-- +/opt/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) *** +Frequencies on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710524706982202 -0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 578.5480460059 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 2.11/ 0.09 SECONDS. + @TWOEL-I, 11919784 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782837 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647266 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34349887. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 62.66/ 16.75 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.91/ 16.85 seconds. +--executable xvmol finished with status 0 in 16.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.035 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 29 12 + Beta population by irrep: 29 12 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 578.548046005878973 0.0000000000D+00 + current occupation vector + 29 12 + 29 12 + 1 -1330.365657322421612 0.6677263421D+03 + current occupation vector + 29 12 + 29 12 + 2 -1503.525208606458364 0.6531348700D+03 + current occupation vector + 28 13 + 28 13 + 3 -1338.680040249877948 0.5107668365D+03 + current occupation vector + 28 13 + 28 13 + 4 -1490.895850250526109 0.5108395390D+03 + current occupation vector + 29 12 + 29 12 + 5 -1338.416617440082518 0.5169641272D+03 + current occupation vector + 28 13 + 28 13 + 6 -1491.144156106062837 0.5173310872D+03 + current occupation vector + 29 12 + 29 12 + 7 -1338.413533834261671 0.5168912937D+03 + current occupation vector + 28 13 + 28 13 + 8 -1491.156698335752935 0.5169027801D+03 + current occupation vector + 29 12 + 29 12 + 9 -1570.332915758219315 0.1902603640D+03 + current occupation vector + 28 13 + 28 13 + 10 -1607.551896084281452 0.1648127765D+03 + current 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13 + 90 -1713.225068579800791 0.4300281908D-08 + current occupation vector + 28 13 + 28 13 + 91 -1713.225068579800791 0.3800149972D-08 + current occupation vector + 28 13 + 28 13 + 92 -1713.225068579787148 0.1913740721D-08 + current occupation vector + 28 13 + 28 13 + 93 -1713.225068579784420 0.2805419896D-08 + current occupation vector + 28 13 + 28 13 + 94 -1713.225068579801246 0.1659124838D-08 + current occupation vector + 28 13 + 28 13 + 95 -1713.225068579794424 0.1294709673D-08 + current occupation vector + 28 13 + 28 13 + 96 -1713.225068579791696 0.2945808042D-09 + current occupation vector + 28 13 + 28 13 + 97 -1713.225068579794424 0.3147024863D-09 + current occupation vector + 28 13 + 28 13 + 98 -1713.225068579783965 0.1648881032D-09 + current occupation vector + 28 13 + 28 13 + 99 -1713.225068579806248 0.2119198150D-09 + current occupation vector + 28 13 + 28 13 + 100 -1713.225068579788513 0.2690137002D-09 + current occupation vector + 28 13 + 28 13 + 101 -1713.225068579788967 0.7234772781D-09 + current occupation vector + 28 13 + 28 13 + 102 -1713.225068579783056 0.4879585624D-09 + current occupation vector + 28 13 + 28 13 + 103 -1713.225068579787148 0.3179811969D-09 + current occupation vector + 28 13 + 28 13 + 104 -1713.225068579788513 0.2465863069D-09 + current occupation vector + 28 13 + 28 13 + 105 -1713.225068579789877 0.2311395519D-09 + current occupation vector + 28 13 + 28 13 + 106 -1713.225068579792605 0.1757567425D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000526 + E(SCF)= -1713.225068579794879 0.4683203825D-10 + + + Final occupancies: + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597663600 -7111.9608077566 A1 A' (1) + 2 2 -31.9276628142 -868.7958739031 A1 A' (1) + 3 3 -27.4138491493 -745.9687596725 A1 A' (1) + 4 98 -27.4039116197 -745.6983457422 E A'' (2) + 5 4 -27.4039116197 -745.6983457420 E A' (1) + 6 5 -20.6690467495 -562.4333556137 A1 A' (1) + 7 99 -20.6659742107 -562.3497475824 A'' (2) + 8 6 -20.6659742107 -562.3497475823 A' (1) + 9 7 -20.6659738259 -562.3497371121 A' (1) + 10 8 -11.3955544331 -310.0888007335 A1 A' (1) + 11 100 -11.3952960534 -310.0817698653 A'' (2) + 12 9 -11.3952960534 -310.0817698652 A' (1) + 13 10 -11.3952957727 -310.0817622263 A' (1) + 14 11 -4.1165397205 -112.0167406159 A1 A' (1) + 15 12 -2.7058921710 -73.6310693047 A1 A' (1) + 16 101 -2.6939898420 -73.3071904666 E A'' (2) + 17 13 -2.6939898420 -73.3071904665 E A' (1) + 18 14 -1.5060417166 -40.9814785664 A1 A' (1) + 19 102 -1.5035048867 -40.9124479148 A'' (2) + 20 15 -1.5035048867 -40.9124479147 A' (1) + 21 16 -1.5035008056 -40.9123368633 A' (1) + 22 17 -0.8384295586 -22.8148281739 A1 A' (1) + 23 103 -0.8064295971 -21.9440649506 E A'' (2) + 24 18 -0.8064295971 -21.9440649505 E A' (1) + 25 19 -0.8028656459 -21.8470849093 A1 A' (1) + 26 20 -0.7028916705 -19.1266547357 A1 A' (1) + 27 104 -0.6548876912 -17.8204000500 E A'' (2) + 28 21 -0.6548876912 -17.8204000500 E A' (1) + 29 22 -0.6411149232 -17.4456239791 E A' (1) + 30 105 -0.6411149232 -17.4456239790 E A'' (2) + 31 23 -0.6359589883 -17.3053238586 A1 A' (1) + 32 106 -0.6316389845 -17.1877705769 A2 A'' (2) + 33 107 -0.6298277116 -17.1384833372 E A'' (2) + 34 24 -0.6298277116 -17.1384833371 E A' (1) + 35 108 -0.6159550086 -16.7609878963 E A'' (2) + 36 25 -0.6159550086 -16.7609878963 E A' (1) + 37 26 -0.5996427694 -16.3171093015 A1 A' (1) + 38 109 -0.4907662952 -13.3544298177 E A'' (2) + 39 27 -0.4907662952 -13.3544298173 E A' (1) + 40 28 -0.3328440311 -9.0571465426 E A' (1) + 41 110 -0.3328440311 -9.0571465422 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242149807 0.6589231231 A1 A' (1) + 43 30 0.0879952130 2.3944714773 A1 A' (1) + 44 111 0.1085512648 2.9538300844 E A'' (2) + 45 31 0.1085512648 2.9538300845 E A' (1) + 46 32 0.1143487259 3.1115870230 E A' (1) + 47 112 0.1143487259 3.1115870230 E A'' (2) + 48 33 0.1323910923 3.6025447710 A1 A' (1) + 49 113 0.1376756512 3.7463449286 A2 A'' (2) + 50 34 0.1542538898 4.1974617365 E A' (1) + 51 114 0.1542538898 4.1974617367 E A'' (2) + 52 115 0.1930040864 5.2519081925 E A'' (2) + 53 35 0.1930040864 5.2519081925 E A' (1) + 54 36 0.2549021871 6.9362411426 A1 A' (1) + 55 37 0.3018176977 8.2128770887 A1 A' (1) + 56 38 0.3648893035 9.9291427375 E A' (1) + 57 116 0.3648893036 9.9291427375 E A'' (2) + 58 39 0.3913899775 10.6502627363 E A' (1) + 59 117 0.3913899775 10.6502627363 E A'' (2) + 60 40 0.3951442596 10.7524219467 A1 A' (1) + 61 41 0.5186540923 14.1132953574 A1 A' (1) + 62 42 0.5369003925 14.6098024282 A1 A' (1) + 63 43 0.5380602081 14.6413626145 E A' (1) + 64 118 0.5380602081 14.6413626147 E A'' (2) + 65 119 0.6500331369 17.6883009111 E A'' (2) + 66 44 0.6500331369 17.6883009112 E A' (1) + 67 45 0.6746510079 18.3581872367 A1 A' (1) + 68 120 0.7209974752 19.6193387290 E A'' (2) + 69 46 0.7209974752 19.6193387291 E A' (1) + 70 121 0.7719252794 21.0051547334 A2 A'' (2) + 71 47 0.7802858026 21.2326561363 A1 A' (1) + 72 122 0.7959751343 21.6595845574 E A'' (2) + 73 48 0.7959751343 21.6595845575 E A' (1) + 74 49 0.8286920136 22.5498561035 A1 A' (1) + 75 50 0.8688201334 23.6417977546 E A' (1) + 76 123 0.8688201334 23.6417977546 E A'' (2) + 77 51 0.9102736834 24.7698061970 A1 A' (1) + 78 124 0.9234588552 25.1285929618 E A'' (2) + 79 52 0.9234588552 25.1285929620 E A' (1) + 80 53 0.9917107629 26.9858217900 A1 A' (1) + 81 125 1.0194719876 27.7412431213 E A'' (2) + 82 54 1.0194719876 27.7412431214 E A' (1) + 83 55 1.0199569183 27.7544387541 A1 A' (1) + 84 56 1.1774096069 32.0389442328 A1 A' (1) + 85 57 1.2289072343 33.4402659158 E A' (1) + 86 126 1.2289072343 33.4402659159 E A'' (2) + 87 127 1.2448912467 33.8752130045 E A'' (2) + 88 58 1.2448912467 33.8752130046 E A' (1) + 89 128 1.2815165579 34.8718383910 E A'' (2) + 90 59 1.2815165579 34.8718383910 E A' (1) + 91 129 1.2881522036 35.0524034906 A2 A'' (2) + 92 60 1.2902306847 35.1089618370 A1 A' (1) + 93 130 1.2974224657 35.3046601473 E A'' (2) + 94 61 1.2974224658 35.3046601473 E A' (1) + 95 131 1.3182923670 35.8725590330 A2 A'' (2) + 96 62 1.3281974977 36.1420913404 A1 A' (1) + 97 132 1.3538909464 36.8412456240 E A'' (2) + 98 63 1.3538909464 36.8412456241 E A' (1) + 99 64 1.4076015331 38.3027849919 E A' (1) + 100 133 1.4076015331 38.3027849919 E A'' (2) + 101 65 1.4346032013 39.0375377373 E A' (1) + 102 134 1.4346032013 39.0375377373 E A'' (2) + 103 135 1.4458817574 39.3444428509 A2 A'' (2) + 104 136 1.4810961624 40.3026755266 E A'' (2) + 105 66 1.4810961624 40.3026755267 E A' (1) + 106 67 1.5455833635 42.0574614798 A1 A' (1) + 107 137 1.5648713622 42.5823146083 E A'' (2) + 108 68 1.5648713622 42.5823146089 E A' (1) + 109 69 1.5749843058 42.8575017954 A1 A' (1) + 110 138 1.6897234076 45.9797114831 E A'' (2) + 111 70 1.6897234076 45.9797114832 E A' (1) + 112 71 1.7084438444 46.4891204683 A1 A' (1) + 113 139 1.7867042448 48.6186942278 E A'' (2) + 114 72 1.7867042448 48.6186942280 E A' (1) + 115 73 1.8070467919 49.1722430773 A1 A' (1) + 116 74 2.1029092496 57.2230698474 A1 A' (1) + 117 140 2.1071026672 57.3371785409 E A'' (2) + 118 75 2.1071026672 57.3371785410 E A' (1) + 119 76 2.1229076798 57.7672547975 A1 A' (1) + 120 141 2.1865206824 59.4982526005 E A'' (2) + 121 77 2.1865206824 59.4982526006 E A' (1) + 122 78 2.3136824008 62.9584988732 A1 A' (1) + 123 142 2.3977910915 65.2472127027 E A'' (2) + 124 79 2.3977910915 65.2472127029 E A' (1) + 125 80 2.8464991227 77.4571789767 A1 A' (1) + 126 143 2.9346618410 79.8562085056 A2 A'' (2) + 127 144 2.9358962499 79.8897984780 E A'' (2) + 128 81 2.9358962499 79.8897984780 E A' (1) + 129 145 2.9384940084 79.9604870823 E A'' (2) + 130 82 2.9384940084 79.9604870824 E A' (1) + 131 83 2.9392189476 79.9802136809 E A' (1) + 132 146 2.9392189476 79.9802136810 E A'' (2) + 133 84 2.9525772488 80.3437115348 A1 A' (1) + 134 85 3.0600308861 83.2676736568 A1 A' (1) + 135 147 3.0640339984 83.3766038823 E A'' (2) + 136 86 3.0640339984 83.3766038824 E A' (1) + 137 148 3.2318615100 87.9434226447 A2 A'' (2) + 138 149 3.2951247556 89.6649030757 E A'' (2) + 139 87 3.2951247556 89.6649030758 E A' (1) + 140 88 3.4800546152 94.6971003864 E A' (1) + 141 150 3.4800546152 94.6971003864 E A'' (2) + 142 89 3.4842970775 94.8125436554 A1 A' (1) + 143 90 3.5601213047 96.8758257719 E A' (1) + 144 151 3.5601213047 96.8758257719 E A'' (2) + 145 152 3.7350234291 101.6351545373 E A'' (2) + 146 91 3.7350234291 101.6351545374 E A' (1) + 147 92 3.8271120333 104.1410128530 A1 A' (1) + 148 153 3.8456213298 104.6446764156 E A'' (2) + 149 93 3.8456213298 104.6446764157 E A' (1) + 150 94 3.8470086238 104.6824266062 A1 A' (1) + 151 154 3.9331311691 107.0259402052 A2 A'' (2) + 152 155 4.1592201912 113.1781352671 E A'' (2) + 153 95 4.1592201912 113.1781352671 E A' (1) + 154 96 4.2898389339 116.7324519548 A1 A' (1) + 155 97 4.4940755403 122.2900125565 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 359.21/ 34.58 seconds. +--executable xvscf finished with status 0 in 34.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Frozen-core orbitals requested within analytic derivative calculation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919784 AO integrals were read. + 12758042 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647266 AO integrals were read. + 8131318 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782837 AO integrals were read. + 15826428 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597664 1 79 1.4810962 1 + 2 -31.9276628 1 80 1.5455834 1 + 3 -27.4138491 1 81 1.5648714 1 + 4 -27.4039116 1 82 1.5749843 1 + 5 -20.6690467 1 83 1.6897234 1 + 6 -20.6659742 1 84 1.7084438 1 + 7 -20.6659738 1 85 1.7867042 1 + 8 -11.3955544 1 86 1.8070468 1 + 9 -11.3952961 1 87 2.1029092 1 + 10 -11.3952958 1 88 2.1071027 1 + 11 -4.1165397 1 89 2.1229077 1 + 12 -2.7058922 1 90 2.1865207 1 + 13 -2.6939898 1 91 2.3136824 1 + 14 -1.5060417 1 92 2.3977911 1 + 15 -1.5035049 1 93 2.8464991 1 + 16 -1.5035008 1 94 2.9358962 1 + 17 -0.8384296 1 95 2.9384940 1 + 18 -0.8064296 1 96 2.9392189 1 + 19 -0.8028656 1 97 2.9525772 1 + 20 -0.7028917 1 98 3.0600309 1 + 21 -0.6548877 1 99 3.0640340 1 + 22 -0.6411149 1 100 3.2951248 1 + 23 -0.6359590 1 101 3.4800546 1 + 24 -0.6298277 1 102 3.4842971 1 + 25 -0.6159550 1 103 3.5601213 1 + 26 -0.5996428 1 104 3.7350234 1 + 27 -0.4907663 1 105 3.8271120 1 + 28 -0.3328440 1 106 3.8456213 1 + 29 -27.4039116 2 107 3.8470086 1 + 30 -20.6659742 2 108 4.1592202 1 + 31 -11.3952961 2 109 4.2898389 1 + 32 -2.6939898 2 110 4.4940755 1 + 33 -1.5035049 2 111 0.1085513 2 + 34 -0.8064296 2 112 0.1143487 2 + 35 -0.6548877 2 113 0.1376757 2 + 36 -0.6411149 2 114 0.1542539 2 + 37 -0.6316390 2 115 0.1930041 2 + 38 -0.6298277 2 116 0.3648893 2 + 39 -0.6159550 2 117 0.3913900 2 + 40 -0.4907663 2 118 0.5380602 2 + 41 -0.3328440 2 119 0.6500331 2 + 42 0.0242150 1 120 0.7209975 2 + 43 0.0879952 1 121 0.7719253 2 + 44 0.1085513 1 122 0.7959751 2 + 45 0.1143487 1 123 0.8688201 2 + 46 0.1323911 1 124 0.9234589 2 + 47 0.1542539 1 125 1.0194720 2 + 48 0.1930041 1 126 1.2289072 2 + 49 0.2549022 1 127 1.2448912 2 + 50 0.3018177 1 128 1.2815166 2 + 51 0.3648893 1 129 1.2881522 2 + 52 0.3913900 1 130 1.2974225 2 + 53 0.3951443 1 131 1.3182924 2 + 54 0.5186541 1 132 1.3538909 2 + 55 0.5369004 1 133 1.4076015 2 + 56 0.5380602 1 134 1.4346032 2 + 57 0.6500331 1 135 1.4458818 2 + 58 0.6746510 1 136 1.4810962 2 + 59 0.7209975 1 137 1.5648714 2 + 60 0.7802858 1 138 1.6897234 2 + 61 0.7959751 1 139 1.7867042 2 + 62 0.8286920 1 140 2.1071027 2 + 63 0.8688201 1 141 2.1865207 2 + 64 0.9102737 1 142 2.3977911 2 + 65 0.9234589 1 143 2.9346618 2 + 66 0.9917108 1 144 2.9358962 2 + 67 1.0194720 1 145 2.9384940 2 + 68 1.0199569 1 146 2.9392189 2 + 69 1.1774096 1 147 3.0640340 2 + 70 1.2289072 1 148 3.2318615 2 + 71 1.2448912 1 149 3.2951248 2 + 72 1.2815166 1 150 3.4800546 2 + 73 1.2902307 1 151 3.5601213 2 + 74 1.2974225 1 152 3.7350234 2 + 75 1.3281975 1 153 3.8456213 2 + 76 1.3538909 1 154 3.9331312 2 + 77 1.4076015 1 155 4.1592202 2 + 78 1.4346032 1 +------------------------------------------------------------------------ + -261.35976636000868 -31.927662814199728 -27.413849149340848 -27.403911619651215 -20.669046749519943 -20.665974210714658 -20.665973825944683 -11.395554433056756 -11.395296053386591 -11.395295772660385 -4.1165397205015317 -2.7058921710188111 -2.6939898420065860 -1.5060417165840911 -1.5035048866602159 -1.5035008055948986 -0.83842955863498336 -0.80642959705331141 -0.80286564590028475 -0.70289167053754231 -0.65488769122871726 -0.64111492321744201 -0.63595898834637121 -0.62982771163009021 -0.61595500860467955 -0.59964276941325112 -0.49076629515584674 -0.33284403109688360 -27.403911619657144 -20.665974210719334 -11.395296053389886 -2.6939898420099690 -1.5035048866646101 -0.80642959705730188 -0.65488769123027701 -0.64111492321414554 -0.63163898447253586 -0.62982771163481999 -0.61595500860598185 -0.49076629517284470 -0.33284403108146149 2.4214980671534582E-002 8.7995212961549690E-002 0.10855126477940102 0.11434872594610995 0.13239109228824475 0.15425388980726984 0.19300408639042410 0.25490218709852103 0.30181769768662781 0.36488930354994931 0.39138997748655607 0.39514425961519922 0.51865409229616644 0.53690039250823784 0.53806020808635169 0.65003313691092157 0.67465100788357635 0.72099747523651947 0.78028580260560776 0.79597513434380684 0.82869201363403455 0.86882013336196873 0.91027368336555370 0.92345885516334658 0.99171076285594895 1.0194719876443903 1.0199569182529340 1.1774096069225652 1.2289072343088372 1.2448912466758220 1.2815165579197252 1.2902306847424834 1.2974224657513131 1.3281974976849795 1.3538909463935009 1.4076015331111229 1.4346032012950591 1.4810961623761605 1.5455833634628171 1.5648713622163559 1.5749843058468156 1.6897234075655978 1.7084438444342196 1.7867042448138812 1.8070467919431259 2.1029092496411717 2.1071026672247752 2.1229076797870858 2.1865206823927834 2.3136824007689119 2.3977910914640921 2.8464991227427250 2.9358962498770826 2.9384940084431950 2.9392189476436403 2.9525772487832662 3.0600308860728664 3.0640339984468210 3.2951247556115155 3.4800546151737177 3.4842970775024633 3.5601213046697882 3.7350234291051638 3.8271120333047972 3.8456213297735244 3.8470086238327243 4.1592201911770577 4.2898389339058669 4.4940755403317958 0.10855126477758864 0.11434872594713551 0.13767565116049263 0.15425388981529192 0.19300408638945513 0.36488930355296273 0.39138997748673798 0.53806020809230104 0.65003313690751008 0.72099747523390978 0.77192527938105904 0.79597513434101941 0.86882013336427866 0.92345885515762249 1.0194719876409282 1.2289072343118126 1.2448912466731945 1.2815165579187275 1.2881522036325439 1.2974224657488718 1.3182923670481834 1.3538909463891582 1.4076015331123881 1.4346032012963315 1.4458817573717722 1.4810961623747629 1.5648713621925601 1.6897234075614853 1.7867042448067829 2.1071026672202828 2.1865206823881165 2.3977910914545397 2.9346618410275354 2.9358962498753765 2.9384940084419737 2.9392189476465891 3.0640339984446467 3.2318615100125965 3.2951247556096717 3.4800546151740543 3.5601213046715809 3.7350234291039333 3.8456213297703825 3.9331311691135924 4.1592201911743647 + @CHECKOUT-I, Total execution time (CPU/WALL): 110.21/ 20.92 seconds. +--executable xvtran finished with status 0 in 20.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774956 + PPPH 15380112 + PPHH 5494507 + PHPH 2843581 + PHHH 2032959 + HHHH 189673 + + TOTAL 36715788 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225068579795 a.u. + E2(AA) = -0.273593865672 a.u. + E2(AB) = -1.215228069167 a.u. + E2(TOT) = -1.762415800512 a.u. + Total MP2 energy = -1714.987484380306 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 41 41 114 114]-0.07796 [ 28 28 47 47]-0.07796 [ 41 28 114 47]-0.05469 +[ 28 41 47 114]-0.05469 [ 40 28 111 47] 0.04229 [ 28 40 47 111] 0.04229 +[ 41 27 114 44] 0.04229 [ 27 41 44 114] 0.04229 [ 41 41 112 114]-0.04215 +[ 41 41 114 112]-0.04215 [ 28 28 47 45]-0.04215 [ 28 28 45 47]-0.04215 +[ 41 40 114 111] 0.03909 [ 40 41 111 114] 0.03909 [ 28 27 47 44] 0.03909 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10987938 symmetry allowed elements): 0.6865821010. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 19.46/ 4.31 seconds. +--executable xintprc finished with status 0 in 4.35 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762415800512 a.u. + The total correlation energy is -1.417219488000 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98219711E-01. + Largest element of DIIS residual : 0.98219711E-01. + The total correlation energy is -1.726350986336 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85618694E-01. + Largest element of DIIS residual : 0.20234768E-01. + The total correlation energy is -1.600158514328 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36812818E-01. + Largest element of DIIS residual : 0.17645044E-01. + The total correlation energy is -1.604461074485 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10811160E-01. + Largest element of DIIS residual : 0.75157079E-02. + The total correlation energy is -1.623678244947 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38522439E-02. + Largest element of DIIS residual : 0.35726772E-02. + The total correlation energy is -1.624825727233 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36425606E-02. + Largest element of DIIS residual : 0.25801611E-02. + The total correlation energy is -1.625823671343 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13185208E-02. + Largest element of DIIS residual : 0.86076473E-03. + The total correlation energy is -1.627696427808 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79896695E-03. + Largest element of DIIS residual : -0.39894558E-03. + The total correlation energy is -1.627191381817 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27807505E-03. + Largest element of DIIS residual : -0.17322040E-03. + The total correlation energy is -1.627115617535 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18440592E-03. + Largest element of DIIS residual : 0.11305825E-03. + The total correlation energy is -1.627289912843 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81215522E-04. + Largest element of DIIS residual : 0.77026272E-04. + The total correlation energy is -1.627184988880 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51723903E-04. + Largest element of DIIS residual : 0.32781153E-04. + The total correlation energy is -1.627232390357 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27672211E-04. + Largest element of DIIS residual : -0.21753452E-04. + The total correlation energy is -1.627248458010 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12560964E-04. + Largest element of DIIS residual : 0.11864239E-04. + The total correlation energy is -1.627235726067 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13443792E-04. + Largest element of DIIS residual : -0.72437608E-05. + The total correlation energy is -1.627236466011 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79377137E-05. + Largest element of DIIS residual : 0.45019725E-05. + The total correlation energy is -1.627241979256 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44427238E-05. + Largest element of DIIS residual : 0.35789076E-05. + The total correlation energy is -1.627235512007 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22729140E-05. + Largest element of DIIS residual : -0.19867613E-05. + The total correlation energy is -1.627238257252 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19915078E-05. + Largest element of DIIS residual : -0.17473770E-05. + The total correlation energy is -1.627237582446 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94936758E-06. + Largest element of DIIS residual : -0.91211885E-06. + The total correlation energy is -1.627236760813 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95214910E-06. + Largest element of DIIS residual : -0.59612900E-06. + The total correlation energy is -1.627236525071 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37278840E-06. + Largest element of DIIS residual : -0.32313316E-06. + The total correlation energy is -1.627236718690 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21771786E-06. + Largest element of DIIS residual : -0.14175490E-06. + The total correlation energy is -1.627236280462 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92448394E-07. + Largest element of DIIS residual : 0.15232411E-06. + The total correlation energy is -1.627236477036 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17207970E-06. + Largest element of DIIS residual : -0.76262210E-07. + The total correlation energy is -1.627236373201 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51620284E-07. + Largest element of DIIS residual : 0.64252189E-07. + The total correlation energy is -1.627236340210 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67910070E-07. + Largest element of DIIS residual : -0.34820102E-07. + The total correlation energy is -1.627236348600 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29542505E-07. + Largest element of DIIS residual : 0.29591645E-07. + The total correlation energy is -1.627236373611 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19832886E-07. + Largest element of DIIS residual : 0.17171121E-07. + The total correlation energy is -1.627236355068 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16511024E-07. + Largest element of DIIS residual : 0.18249057E-07. + The total correlation energy is -1.627236374891 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.78893765E-08. + Largest element of DIIS residual : 0.71721832E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627236370540 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 40 111 ] 0.11073 [ 27 44 ] 0.11073 [ 26 50 ] 0.08136 +[ 26 42 ] 0.07031 [ 27 45 ]-0.06763 [ 40 112 ]-0.06763 +[ 26 49 ]-0.06686 [ 23 49 ] 0.05086 [ 37 113 ] 0.05033 +[ 35 111 ]-0.04765 [ 21 44 ]-0.04765 [ 26 53 ] 0.04579 +[ 21 45 ] 0.04572 [ 35 112 ] 0.04572 [ 23 50 ]-0.04388 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2517 symmetry allowed elements): 0.3073861094. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 41 41 114 114]-0.05829 [ 28 28 47 47]-0.05829 [ 40 40 111 111]-0.03331 +[ 27 27 44 44]-0.03331 [ 41 41 114 112]-0.02975 [ 41 41 112 114]-0.02975 +[ 28 28 47 45]-0.02975 [ 28 28 45 47]-0.02975 [ 40 28 111 47] 0.02886 +[ 28 40 47 111] 0.02886 [ 41 27 114 44] 0.02886 [ 27 41 44 114] 0.02886 +[ 37 37 113 113]-0.02854 [ 41 28 114 47]-0.02839 [ 28 41 47 114]-0.02839 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10987938 symmetry allowed elements): 0.6805776101. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762415800512 -1714.987484380306 DIIS + 1 -1.417219488000 -1714.642288067795 DIIS + 2 -1.726350986336 -1714.951419566131 DIIS + 3 -1.600158514328 -1714.825227094123 DIIS + 4 -1.604461074485 -1714.829529654280 DIIS + 5 -1.623678244947 -1714.848746824742 DIIS + 6 -1.624825727233 -1714.849894307027 DIIS + 7 -1.625823671343 -1714.850892251138 DIIS + 8 -1.627696427808 -1714.852765007603 DIIS + 9 -1.627191381817 -1714.852259961612 DIIS + 10 -1.627115617535 -1714.852184197330 DIIS + 11 -1.627289912843 -1714.852358492638 DIIS + 12 -1.627184988880 -1714.852253568675 DIIS + 13 -1.627232390357 -1714.852300970152 DIIS + 14 -1.627248458010 -1714.852317037805 DIIS + 15 -1.627235726067 -1714.852304305862 DIIS + 16 -1.627236466011 -1714.852305045806 DIIS + 17 -1.627241979256 -1714.852310559051 DIIS + 18 -1.627235512007 -1714.852304091802 DIIS + 19 -1.627238257252 -1714.852306837047 DIIS + 20 -1.627237582446 -1714.852306162241 DIIS + 21 -1.627236760813 -1714.852305340608 DIIS + 22 -1.627236525071 -1714.852305104866 DIIS + 23 -1.627236718690 -1714.852305298485 DIIS + 24 -1.627236280462 -1714.852304860257 DIIS + 25 -1.627236477036 -1714.852305056831 DIIS + 26 -1.627236373201 -1714.852304952996 DIIS + 27 -1.627236340210 -1714.852304920005 DIIS + 28 -1.627236348600 -1714.852304928394 DIIS + 29 -1.627236373611 -1714.852304953406 DIIS + 30 -1.627236355068 -1714.852304934863 DIIS + 31 -1.627236370540 -1714.852304950335 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852304950335 + E(CCSD + T(CCSD)) = -1714.982813075415 + E(CCSD(T)) = -1714.949093725387 + @CHECKOUT-I, Total execution time (CPU/WALL): 136633.10/ 4363.67 seconds. +--executable xvcc finished with status 0 in 4363.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.62722590E-01. + Largest element of DIIS residual : -0.62722590E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.57692446E-01. + Largest element of DIIS residual : -0.73848702E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.71314141E-02. + Largest element of DIIS residual : 0.24022522E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.17206231E-02. + Largest element of DIIS residual : -0.18021278E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.71006036E-03. + Largest element of DIIS residual : 0.58527645E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.47058577E-03. + Largest element of DIIS residual : -0.43625876E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.20165757E-03. + Largest element of DIIS residual : -0.15489715E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.89658435E-04. + Largest element of DIIS residual : 0.80413907E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.51497590E-04. + Largest element of DIIS residual : -0.49864169E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.27045694E-04. + Largest element of DIIS residual : 0.26813236E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.19171761E-04. + Largest element of DIIS residual : -0.14691596E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.76047795E-05. + Largest element of DIIS residual : -0.43399624E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.59338981E-05. + Largest element of DIIS residual : -0.45002225E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.30047740E-05. + Largest element of DIIS residual : -0.37366658E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.18297885E-05. + Largest element of DIIS residual : -0.14261887E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.13994907E-05. + Largest element of DIIS residual : -0.94917061E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.54275141E-06. + Largest element of DIIS residual : -0.37500151E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.33662980E-06. + Largest element of DIIS residual : -0.30366934E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.20795066E-06. + Largest element of DIIS residual : -0.15050213E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.18913497E-06. + Largest element of DIIS residual : 0.15092544E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.52761985E-07. + Largest element of DIIS residual : -0.46624925E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.31886049E-07. + Largest element of DIIS residual : 0.17435371E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.16725153E-07. + Largest element of DIIS residual : -0.14632037E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.88070818E-08. + Largest element of DIIS residual : -0.86361510E-08. + Amplitude equations converged in 24 iterations. + + Full Fbar is constructed for CCSD second derivatives + + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4335.94/ 176.49 seconds. +--executable xlambda finished with status 0 in 176.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94255 1.94255 1.94189 1.94189 1.93979 1.93858 + 1.93858 1.93431 1.93317 1.93317 1.91662 1.90714 1.90714 1.87573 + 1.87573 0.12283 0.12283 0.10252 0.10252 0.08689 0.07811 0.07018 + 0.06765 0.06765 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01702 0.01702 0.01235 0.01210 0.01210 0.01170 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00831 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 359.85/ 19.59 seconds. +--executable xdens finished with status 0 in 19.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 1e integral derivatives required 2.69 seconds. + Evaluation of 2el integral derivatives + Evaluation of 2e integral derivatives required 105.67 seconds. + @CHECKOUT-I, Total execution time (CPU/WALL): 108.34/ 64.20 seconds. +--executable xvdint finished with status 0 in 64.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xcphf + @GETMEM-I, Allocated 30517 MB of main memory. + Coupled-perturbed HF (CPHF) equations + are solved for RHF-CC/MBPT hessian and dipole derivatives. + irreducible representation Nr. 1 + # geometric perturbations 16 + # electric field perturbations 2 + irreducible representation Nr. 2 + # geometric perturbations 11 + # electric field perturbations 1 + There are 18 perturbations within irrep 1. + CPHF converged after 174 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 10[1] + (U[ij] element of -0.62141D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 8[1] + (U[ij] element of 0.62141D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of -0.97528D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of 0.97501D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (U[ij] element of 0.41405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (U[ij] element of -0.41404D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of 0.70167D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of -0.70111D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of 0.97629D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of -0.97623D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of 0.43797D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of -0.43906D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 25[1] + (U[ij] element of -0.16319D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 23[1] + (U[ij] element of 0.16176D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 26[1] + (U[ij] element of 0.10946D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 24[1] + (U[ij] element of -0.10850D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.41561D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.41686D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of -0.96461D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of 0.96360D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of 0.56274D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of -0.56209D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 19[1] + (U[ij] element of 0.15751D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 17[1] + (U[ij] element of -0.16146D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 20[1] + (U[ij] element of -0.11374D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 19[1] + (U[ij] element of 0.11409D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of 0.17624D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of -0.17532D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 25[1] + (U[ij] element of 0.45448D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 21[1] + (U[ij] element of -0.44550D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.17624D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.17532D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of 0.45448D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of -0.44550D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of 0.13885D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of -0.13925D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of 0.36315D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of -0.36132D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of 0.26296D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of -0.26257D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of -0.20756D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of 0.20417D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.11248D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.11248D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of 0.11292D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of -0.11318D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of 0.28279D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of -0.28158D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of 0.12375D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of -0.12239D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of -0.14136D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of 0.13869D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (U[ij] element of -0.32303D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (U[ij] element of 0.32302D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of -0.19336D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of 0.19321D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of -0.17958D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of 0.17938D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 18[1] + (U[ij] element of -0.14677D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 17[1] + (U[ij] element of 0.14857D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of -0.17598D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of 0.17601D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 23[1] + (U[ij] element of 0.16689D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 21[1] + (U[ij] element of -0.16545D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 23[1] + (U[ij] element of -0.10212D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 22[1] + (U[ij] element of 0.10349D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 24[1] + (U[ij] element of 0.32618D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 22[1] + (U[ij] element of -0.32429D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of -0.16305D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of 0.16282D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 25[1] + (U[ij] element of 0.16678D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 22[1] + (U[ij] element of -0.16411D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 25[1] + (U[ij] element of 0.22318D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 23[1] + (U[ij] element of -0.22109D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 26[1] + (U[ij] element of -0.17639D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 23[1] + (U[ij] element of 0.17251D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 26[1] + (U[ij] element of -0.14379D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 24[1] + (U[ij] element of 0.14175D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of 0.38733D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of -0.38571D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.11894D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.11860D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 10[2] + (U[ij] element of 0.16393D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 7[2] + (U[ij] element of -0.16111D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of 0.16230D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of -0.16215D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of -0.14654D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of 0.14535D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 11[2] + (U[ij] element of 0.19691D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 9[2] + (U[ij] element of -0.19581D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of 0.48862D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of -0.48432D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (U[ij] element of 0.10879D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (U[ij] element of -0.10879D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of 0.26021D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of -0.25996D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of 0.31104D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of -0.31069D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 18[1] + (U[ij] element of 0.11868D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 17[1] + (U[ij] element of -0.12279D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of 0.17620D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of -0.17636D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of -0.10838D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of 0.10767D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 23[1] + (U[ij] element of -0.22724D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 21[1] + (U[ij] element of 0.22493D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 23[1] + (U[ij] element of 0.11568D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 22[1] + (U[ij] element of -0.11510D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 24[1] + (U[ij] element of -0.47416D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 22[1] + (U[ij] element of 0.47238D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of 0.18436D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of -0.18410D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 25[1] + (U[ij] element of -0.23894D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 22[1] + (U[ij] element of 0.23672D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 25[1] + (U[ij] element of -0.31430D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 23[1] + (U[ij] element of 0.31044D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 25[1] + (U[ij] element of -0.16628D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 24[1] + (U[ij] element of 0.16416D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 26[1] + (U[ij] element of 0.30552D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 23[1] + (U[ij] element of -0.29880D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 26[1] + (U[ij] element of 0.20864D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 24[1] + (U[ij] element of -0.20411D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of -0.43194D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of 0.42896D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.16644D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.16569D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 10[2] + (U[ij] element of -0.28035D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 7[2] + (U[ij] element of 0.27541D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of -0.13206D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of 0.13200D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of 0.21461D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of -0.21211D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 11[2] + (U[ij] element of -0.17822D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 9[2] + (U[ij] element of 0.17698D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of -0.80267D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of 0.79564D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of -0.11292D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of 0.11318D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of -0.28279D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of 0.28158D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of -0.12375D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of 0.12239D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of 0.14136D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of -0.13869D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (U[ij] element of -0.25573D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (U[ij] element of 0.25573D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of -0.32203D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of 0.32173D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of 0.17958D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of -0.17938D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 18[1] + (U[ij] element of -0.17617D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 17[1] + (U[ij] element of 0.18063D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of -0.24058D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of 0.24074D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 23[1] + (U[ij] element of 0.28024D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 21[1] + (U[ij] element of -0.27752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 23[1] + (U[ij] element of -0.15124D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 22[1] + (U[ij] element of 0.15143D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 24[1] + (U[ij] element of -0.22465D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 21[1] + (U[ij] element of 0.22086D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of -0.24119D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of 0.24085D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 25[1] + (U[ij] element of 0.18302D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 21[1] + (U[ij] element of -0.18118D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 25[1] + (U[ij] element of 0.38378D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 23[1] + (U[ij] element of -0.37940D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 25[1] + (U[ij] element of -0.65973D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 24[1] + (U[ij] element of 0.65414D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 26[1] + (U[ij] element of 0.12774D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 21[1] + (U[ij] element of -0.12575D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 26[1] + (U[ij] element of 0.17639D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 23[1] + (U[ij] element of -0.17251D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 26[1] + (U[ij] element of -0.25259D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 24[1] + (U[ij] element of 0.24764D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of 0.56773D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of -0.56435D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.20361D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.20279D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 10[2] + (U[ij] element of -0.41236D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 8[2] + (U[ij] element of 0.41074D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of 0.19552D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of -0.19539D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 11[2] + (U[ij] element of -0.19719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 8[2] + (U[ij] element of 0.19509D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 11[2] + (U[ij] element of 0.25280D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 9[2] + (U[ij] element of -0.25118D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of 0.10030D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of -0.99991D+00 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 10[1] + (U[ij] element of 0.57179D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 8[1] + (U[ij] element of -0.57180D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of -0.47587D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of 0.47529D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of -0.14688D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of 0.14568D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 25[1] + (U[ij] element of -0.37829D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 21[1] + (U[ij] element of 0.36943D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of -0.14688D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of 0.14568D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of -0.37829D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of 0.36943D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 10[1] + (U[ij] element of -0.17825D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 8[1] + (U[ij] element of 0.17824D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of 0.15009D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of -0.14995D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of 0.15759D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of -0.15740D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of 0.10472D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of -0.10485D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 23[1] + (U[ij] element of -0.13000D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 21[1] + (U[ij] element of 0.12815D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 23[1] + (U[ij] element of 0.12971D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 22[1] + (U[ij] element of -0.13034D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 24[1] + (U[ij] element of -0.23034D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 22[1] + (U[ij] element of 0.22829D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of 0.11992D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of -0.11971D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 25[1] + (U[ij] element of -0.11384D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 22[1] + (U[ij] element of 0.11161D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 25[1] + (U[ij] element of -0.16682D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 23[1] + (U[ij] element of 0.16454D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 26[1] + (U[ij] element of 0.13267D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 23[1] + (U[ij] element of -0.12928D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 26[1] + (U[ij] element of 0.10151D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 24[1] + (U[ij] element of -0.99332D+00 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of -0.27554D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of 0.27462D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.93238D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.92793D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 10[2] + (U[ij] element of -0.14958D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 7[2] + (U[ij] element of 0.14556D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of -0.98628D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of 0.98596D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of 0.12458D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of -0.12318D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 11[2] + (U[ij] element of -0.12719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 9[2] + (U[ij] element of 0.12701D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of -0.38707D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of 0.38231D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 10[1] + (U[ij] element of 0.30873D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 8[1] + (U[ij] element of -0.30873D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of -0.24001D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of 0.23976D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of -0.27296D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of 0.27263D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 18[1] + (U[ij] element of -0.11183D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 17[1] + (U[ij] element of 0.11405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of -0.14628D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of 0.14650D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 23[1] + (U[ij] element of 0.22078D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 21[1] + (U[ij] element of -0.21738D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 23[1] + (U[ij] element of -0.10882D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 22[1] + (U[ij] element of 0.10870D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 24[1] + (U[ij] element of 0.39661D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 22[1] + (U[ij] element of -0.39393D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of -0.18180D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of 0.18144D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 25[1] + (U[ij] element of 0.19485D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 22[1] + (U[ij] element of -0.19205D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 25[1] + (U[ij] element of 0.27060D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 23[1] + (U[ij] element of -0.26660D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 25[1] + (U[ij] element of 0.10434D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 24[1] + (U[ij] element of -0.10203D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 26[1] + (U[ij] element of -0.22980D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 23[1] + (U[ij] element of 0.22391D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 26[1] + (U[ij] element of -0.17206D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 24[1] + (U[ij] element of 0.16798D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of 0.39649D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of -0.39517D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.15093D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.15023D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 10[2] + (U[ij] element of 0.25190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 7[2] + (U[ij] element of -0.24498D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of 0.12549D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of -0.12534D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of -0.20548D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of 0.20319D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 11[2] + (U[ij] element of 0.16823D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 9[2] + (U[ij] element of -0.16655D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of 0.64916D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of -0.64110D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 10[1] + (U[ij] element of 0.17824D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 8[1] + (U[ij] element of -0.17824D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of 0.28290D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of -0.28262D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of -0.15759D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of 0.15740D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 18[1] + (U[ij] element of 0.13970D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 17[1] + (U[ij] element of -0.14226D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of 0.17905D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of -0.17930D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 23[1] + (U[ij] element of -0.25620D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 21[1] + (U[ij] element of 0.25233D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 23[1] + (U[ij] element of 0.15910D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 22[1] + (U[ij] element of -0.15931D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 24[1] + (U[ij] element of 0.20302D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 21[1] + (U[ij] element of -0.19766D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 24[1] + (U[ij] element of -0.11205D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 22[1] + (U[ij] element of 0.11258D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of 0.21741D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of -0.21699D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 25[1] + (U[ij] element of -0.16779D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 21[1] + (U[ij] element of 0.16603D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 25[1] + (U[ij] element of -0.31775D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 23[1] + (U[ij] element of 0.31315D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 25[1] + (U[ij] element of 0.53821D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 24[1] + (U[ij] element of -0.53184D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 26[1] + (U[ij] element of -0.11626D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 21[1] + (U[ij] element of 0.11476D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 26[1] + (U[ij] element of -0.13267D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 23[1] + (U[ij] element of 0.12928D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 26[1] + (U[ij] element of 0.19976D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 24[1] + (U[ij] element of -0.19514D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of -0.48114D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of 0.47953D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.17733D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.17650D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 10[2] + (U[ij] element of 0.34311D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 8[2] + (U[ij] element of -0.34106D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of -0.15799D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of 0.15784D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 11[2] + (U[ij] element of 0.15738D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 8[2] + (U[ij] element of -0.15523D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 11[2] + (U[ij] element of -0.20929D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 9[2] + (U[ij] element of 0.20774D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of -0.10317D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of 0.10279D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 10[1] + (U[ij] element of 0.11337D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 8[1] + (U[ij] element of -0.11337D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 16[1] + (U[ij] element of 0.23647D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 14[1] + (U[ij] element of -0.23647D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 19[1] + (U[ij] element of 0.31414D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 17[1] + (U[ij] element of -0.31414D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 20[1] + (U[ij] element of 0.21956D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 17[1] + (U[ij] element of -0.21956D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 20[1] + (U[ij] element of -0.66138D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 19[1] + (U[ij] element of 0.66138D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of 0.75097D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of -0.75097D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 23[1] + (U[ij] element of 0.74674D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 20[1] + (U[ij] element of -0.74674D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 24[1] + (U[ij] element of -0.39534D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 21[1] + (U[ij] element of 0.39534D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 25[1] + (U[ij] element of 0.26784D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 21[1] + (U[ij] element of -0.26784D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 25[1] + (U[ij] element of -0.76507D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 22[1] + (U[ij] element of 0.76507D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 25[1] + (U[ij] element of 0.24798D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 24[1] + (U[ij] element of -0.24798D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 26[1] + (U[ij] element of -0.13262D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 19[1] + (U[ij] element of 0.13262D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 26[1] + (U[ij] element of -0.52549D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 20[1] + (U[ij] element of 0.52549D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 26[1] + (U[ij] element of 0.88425D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 23[1] + (U[ij] element of -0.88425D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 27[1] + (U[ij] element of -0.14072D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 21[1] + (U[ij] element of 0.14072D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 27[1] + (U[ij] element of 0.11528D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 22[1] + (U[ij] element of -0.11528D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 27[1] + (U[ij] element of 0.10053D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 24[1] + (U[ij] element of -0.10053D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 27[1] + (U[ij] element of 0.40690D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 25[1] + (U[ij] element of -0.40690D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 28[1] + (U[ij] element of 0.31759D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 27[1] + (U[ij] element of -0.31759D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.75097D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.75097D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 10[2] + (U[ij] element of -0.39534D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 7[2] + (U[ij] element of 0.39534D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of 0.26784D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of -0.26784D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 11[2] + (U[ij] element of -0.76507D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 8[2] + (U[ij] element of 0.76507D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of 0.24798D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of -0.24798D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 12[2] + (U[ij] element of -0.14072D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 7[2] + (U[ij] element of 0.14072D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 12[2] + (U[ij] element of 0.11528D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 8[2] + (U[ij] element of -0.11528D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 12[2] + (U[ij] element of 0.10053D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 10[2] + (U[ij] element of -0.10053D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 12[2] + (U[ij] element of 0.40690D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 11[2] + (U[ij] element of -0.40690D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 13[2] + (U[ij] element of 0.31759D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 12[2] + (U[ij] element of -0.31759D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 4[1] + (U[ij] element of 0.11433D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 4[1] ; 3[1] + (U[ij] element of -0.11433D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (U[ij] element of 0.57125D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (U[ij] element of -0.57125D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 13[1] + (U[ij] element of -0.58038D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 12[1] + (U[ij] element of 0.58038D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 15[1] + (U[ij] element of -0.20951D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 14[1] + (U[ij] element of 0.20951D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 18[1] + (U[ij] element of -0.90391D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 17[1] + (U[ij] element of 0.90391D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of -0.93090D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of 0.93090D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 20[1] + (U[ij] element of 0.27064D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 18[1] + (U[ij] element of -0.27064D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 21[1] + (U[ij] element of -0.20137D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 20[1] + (U[ij] element of 0.20137D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 22[1] + (U[ij] element of 0.13559D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 20[1] + (U[ij] element of -0.13559D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of 0.12003D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of -0.12003D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 23[1] + (U[ij] element of 0.94913D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 21[1] + (U[ij] element of -0.94913D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 23[1] + (U[ij] element of 0.38504D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 22[1] + (U[ij] element of -0.38504D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 24[1] + (U[ij] element of 0.24491D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 22[1] + (U[ij] element of -0.24491D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 24[1] + (U[ij] element of -0.28982D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 23[1] + (U[ij] element of 0.28982D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 25[1] + (U[ij] element of 0.10525D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 19[1] + (U[ij] element of -0.10525D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 25[1] + (U[ij] element of 0.46704D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 21[1] + (U[ij] element of -0.46704D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 25[1] + (U[ij] element of 0.10646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 22[1] + (U[ij] element of -0.10646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 25[1] + (U[ij] element of 0.86575D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 23[1] + (U[ij] element of -0.86575D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 25[1] + (U[ij] element of 0.21936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 24[1] + (U[ij] element of -0.21936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 26[1] + (U[ij] element of -0.18281D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 22[1] + (U[ij] element of 0.18281D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 26[1] + (U[ij] element of -0.63632D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 24[1] + (U[ij] element of 0.63632D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 26[1] + (U[ij] element of 0.53587D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 25[1] + (U[ij] element of -0.53587D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 27[1] + (U[ij] element of 0.25068D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 26[1] + (U[ij] element of -0.25068D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 28[1] + (U[ij] element of 0.17405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 21[1] + (U[ij] element of -0.17405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 28[1] + (U[ij] element of 0.31128D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 22[1] + (U[ij] element of -0.31128D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 28[1] + (U[ij] element of 0.32037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 24[1] + (U[ij] element of -0.32037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 28[1] + (U[ij] element of 0.31719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 25[1] + (U[ij] element of -0.31719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 28[1] + (U[ij] element of -0.13212D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 27[1] + (U[ij] element of 0.13212D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of -0.12003D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of 0.12003D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.74447D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.74447D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 10[2] + (U[ij] element of -0.24491D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 8[2] + (U[ij] element of 0.24491D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of 0.64216D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of -0.64216D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of -0.46704D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of 0.46704D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 11[2] + (U[ij] element of -0.10646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 8[2] + (U[ij] element of 0.10646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 11[2] + (U[ij] element of 0.63092D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 9[2] + (U[ij] element of -0.63092D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of -0.21936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of 0.21936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 13[2] + (U[ij] element of -0.17405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 7[2] + (U[ij] element of 0.17405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 13[2] + (U[ij] element of -0.31128D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 8[2] + (U[ij] element of 0.31128D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 13[2] + (U[ij] element of -0.32037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 10[2] + (U[ij] element of 0.32037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 13[2] + (U[ij] element of -0.31719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 11[2] + (U[ij] element of 0.31719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 13[2] + (U[ij] element of 0.13212D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 12[2] + (U[ij] element of -0.13212D+01 is above threshold) + There are 12 perturbations within irrep 2. + CPHF converged after 49 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (U[ij] element of 0.41405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (U[ij] element of -0.41404D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of 0.70167D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of -0.70111D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of -0.97623D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of 0.97629D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of -0.41561D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of 0.41686D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 9[2] + (U[ij] element of -0.96360D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 24[1] + (U[ij] element of 0.96461D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of 0.43797D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of -0.43906D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 10[2] + (U[ij] element of -0.10850D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 26[1] + (U[ij] element of 0.10946D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (U[ij] element of -0.16319D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (U[ij] element of 0.16176D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of 0.13885D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of -0.13925D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of -0.36132D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of 0.36315D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of -0.11248D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of 0.11248D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of 0.26296D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of -0.26257D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 11[2] + (U[ij] element of 0.20417D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 26[1] + (U[ij] element of -0.20756D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (U[ij] element of -0.15189D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (U[ij] element of 0.15189D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of -0.19559D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of 0.19603D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of 0.48771D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of -0.48980D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of 0.14138D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of -0.14155D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of -0.21434D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of 0.21199D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 11[2] + (U[ij] element of -0.24021D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 26[1] + (U[ij] element of 0.24484D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (U[ij] element of 0.10879D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (U[ij] element of -0.10878D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of 0.26021D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of -0.25996D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of 0.11868D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of -0.12279D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of -0.17636D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of 0.17620D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 7[2] + (U[ij] element of 0.22493D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 23[1] + (U[ij] element of -0.22724D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 7[2] + (U[ij] element of 0.11211D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 24[1] + (U[ij] element of -0.11407D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 8[2] + (U[ij] element of -0.11509D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 23[1] + (U[ij] element of 0.11567D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 8[2] + (U[ij] element of -0.15912D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 24[1] + (U[ij] element of 0.16017D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of -0.16644D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of 0.16569D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 9[2] + (U[ij] element of -0.13200D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 24[1] + (U[ij] element of 0.13206D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 9[2] + (U[ij] element of -0.17698D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 25[1] + (U[ij] element of 0.17822D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of 0.22916D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of -0.22966D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of 0.18436D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of -0.18410D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 10[2] + (U[ij] element of 0.32333D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 25[1] + (U[ij] element of -0.32612D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 10[2] + (U[ij] element of -0.20411D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 26[1] + (U[ij] element of 0.20864D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (U[ij] element of -0.31430D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (U[ij] element of 0.31044D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 11[2] + (U[ij] element of -0.31027D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 24[1] + (U[ij] element of 0.30815D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 11[2] + (U[ij] element of 0.42896D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 26[1] + (U[ij] element of -0.43193D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (U[ij] element of -0.44865D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (U[ij] element of 0.44864D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of -0.49382D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of 0.49338D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of -0.28382D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of 0.29036D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of 0.37966D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of -0.37944D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 6[2] + (U[ij] element of -0.13438D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 20[1] + (U[ij] element of 0.13673D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 7[2] + (U[ij] element of -0.14674D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 20[1] + (U[ij] element of 0.14966D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 7[2] + (U[ij] element of -0.42518D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 23[1] + (U[ij] element of 0.42928D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 7[2] + (U[ij] element of -0.18058D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 24[1] + (U[ij] element of 0.18323D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 7[2] + (U[ij] element of 0.17100D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 25[1] + (U[ij] element of -0.17294D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 7[2] + (U[ij] element of -0.19904D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 26[1] + (U[ij] element of 0.20229D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 8[2] + (U[ij] element of 0.23640D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 23[1] + (U[ij] element of -0.23569D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 8[2] + (U[ij] element of 0.40862D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 24[1] + (U[ij] element of -0.40951D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 8[2] + (U[ij] element of 0.16914D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 25[1] + (U[ij] element of -0.17035D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of 0.31113D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of -0.30992D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 9[2] + (U[ij] element of 0.31457D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 24[1] + (U[ij] element of -0.31479D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 9[2] + (U[ij] element of 0.40017D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 25[1] + (U[ij] element of -0.40270D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (U[ij] element of 0.19144D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (U[ij] element of -0.18844D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of -0.36968D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of 0.36788D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of -0.37593D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of 0.37540D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 10[2] + (U[ij] element of -0.56745D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 25[1] + (U[ij] element of 0.57175D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 10[2] + (U[ij] element of 0.37744D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 26[1] + (U[ij] element of -0.38472D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 11[2] + (U[ij] element of -0.15911D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 21[1] + (U[ij] element of 0.15844D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 11[2] + (U[ij] element of -0.15623D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 22[1] + (U[ij] element of 0.15395D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (U[ij] element of 0.58610D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (U[ij] element of -0.57956D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 11[2] + (U[ij] element of 0.58090D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 24[1] + (U[ij] element of -0.57622D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 11[2] + (U[ij] element of -0.88103D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 26[1] + (U[ij] element of 0.88609D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (U[ij] element of -0.13011D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (U[ij] element of 0.13011D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of -0.21563D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of 0.21563D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of 0.37095D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of -0.37124D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of 0.11422D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of -0.11469D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 9[2] + (U[ij] element of 0.42971D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 24[1] + (U[ij] element of -0.43031D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of -0.28303D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of 0.28267D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of -0.24001D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of 0.23976D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of -0.11183D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of 0.11405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of 0.14650D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of -0.14628D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 7[2] + (U[ij] element of -0.21738D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 23[1] + (U[ij] element of 0.22078D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 7[2] + (U[ij] element of -0.97541D+00 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 24[1] + (U[ij] element of 0.10001D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 8[2] + (U[ij] element of 0.10869D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 23[1] + (U[ij] element of -0.10882D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 8[2] + (U[ij] element of 0.17542D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 24[1] + (U[ij] element of -0.17638D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of 0.15093D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of -0.15022D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 9[2] + (U[ij] element of 0.12534D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 24[1] + (U[ij] element of -0.12549D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 9[2] + (U[ij] element of 0.16655D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 25[1] + (U[ij] element of -0.16823D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of -0.21663D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of 0.21670D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of -0.18180D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of 0.18144D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 10[2] + (U[ij] element of -0.27354D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 25[1] + (U[ij] element of 0.27651D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 10[2] + (U[ij] element of 0.16798D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 26[1] + (U[ij] element of -0.17206D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (U[ij] element of 0.27060D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (U[ij] element of -0.26660D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 11[2] + (U[ij] element of 0.26831D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 24[1] + (U[ij] element of -0.26553D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 11[2] + (U[ij] element of -0.39516D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 26[1] + (U[ij] element of 0.39649D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of 0.42723D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of -0.42680D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of 0.21484D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of -0.21867D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of -0.27401D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of 0.27363D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 6[2] + (U[ij] element of 0.10281D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 20[1] + (U[ij] element of -0.10145D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 7[2] + (U[ij] element of 0.14127D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 20[1] + (U[ij] element of -0.14223D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 7[2] + (U[ij] element of 0.37916D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 23[1] + (U[ij] element of -0.38494D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 7[2] + (U[ij] element of 0.16443D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 24[1] + (U[ij] element of -0.16847D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 7[2] + (U[ij] element of -0.14428D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 25[1] + (U[ij] element of 0.14558D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 7[2] + (U[ij] element of 0.17493D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 26[1] + (U[ij] element of -0.17718D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 8[2] + (U[ij] element of -0.25586D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 23[1] + (U[ij] element of 0.25537D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 8[2] + (U[ij] element of -0.35236D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 24[1] + (U[ij] element of 0.35333D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 8[2] + (U[ij] element of -0.13722D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 25[1] + (U[ij] element of 0.13814D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of -0.26752D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of 0.26626D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 9[2] + (U[ij] element of -0.24332D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 24[1] + (U[ij] element of 0.24353D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 9[2] + (U[ij] element of -0.31932D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 25[1] + (U[ij] element of 0.32145D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (U[ij] element of -0.17291D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (U[ij] element of 0.16875D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of 0.33009D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of -0.32852D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of 0.32985D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of -0.32922D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 10[2] + (U[ij] element of 0.47670D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 25[1] + (U[ij] element of -0.48174D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 10[2] + (U[ij] element of -0.29330D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 26[1] + (U[ij] element of 0.30019D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 11[2] + (U[ij] element of 0.14340D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 21[1] + (U[ij] element of -0.14218D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 11[2] + (U[ij] element of 0.12978D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 22[1] + (U[ij] element of -0.12818D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (U[ij] element of -0.47928D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (U[ij] element of 0.47238D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 11[2] + (U[ij] element of -0.48647D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 24[1] + (U[ij] element of 0.48133D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 11[2] + (U[ij] element of 0.73092D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 26[1] + (U[ij] element of -0.73337D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of -0.10134D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of 0.10134D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 9[2] + (U[ij] element of -0.13116D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 24[1] + (U[ij] element of 0.13088D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (U[ij] element of 0.11433D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (U[ij] element of -0.11433D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 4[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (U[ij] element of 0.57125D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (U[ij] element of -0.57125D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 10[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 4[2] + (U[ij] element of -0.58038D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 12[1] + (U[ij] element of 0.58038D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 13[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (U[ij] element of -0.20951D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (U[ij] element of 0.20951D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 15[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of -0.90391D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of 0.90391D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 6[2] + (U[ij] element of 0.93090D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 19[1] + (U[ij] element of -0.93090D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 6[2] + (U[ij] element of -0.27064D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 20[1] + (U[ij] element of 0.27064D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 7[2] + (U[ij] element of -0.20137D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 20[1] + (U[ij] element of 0.20137D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 7[2] + (U[ij] element of 0.12003D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 22[1] + (U[ij] element of -0.12003D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 7[2] + (U[ij] element of -0.94913D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 23[1] + (U[ij] element of 0.94913D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 7[2] + (U[ij] element of 0.46704D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 25[1] + (U[ij] element of -0.46704D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 7[2] + (U[ij] element of 0.17405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 28[1] + (U[ij] element of -0.17405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (U[ij] element of 0.13559D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (U[ij] element of -0.13559D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 8[2] + (U[ij] element of -0.12003D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 21[1] + (U[ij] element of 0.12003D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 8[2] + (U[ij] element of -0.38505D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 23[1] + (U[ij] element of 0.38505D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 8[2] + (U[ij] element of 0.24491D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 24[1] + (U[ij] element of -0.24491D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 8[2] + (U[ij] element of 0.10646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 25[1] + (U[ij] element of -0.10646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 8[2] + (U[ij] element of 0.18281D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 26[1] + (U[ij] element of -0.18281D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 8[2] + (U[ij] element of 0.31128D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 28[1] + (U[ij] element of -0.31128D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 9[2] + (U[ij] element of 0.74447D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 22[1] + (U[ij] element of -0.74447D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 9[2] + (U[ij] element of 0.64216D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 24[1] + (U[ij] element of -0.64216D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 9[2] + (U[ij] element of 0.63092D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 25[1] + (U[ij] element of -0.63092D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of -0.24491D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of 0.24491D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of -0.28982D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of 0.28982D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 24[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 10[2] + (U[ij] element of 0.21936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 25[1] + (U[ij] element of -0.21936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 10[2] + (U[ij] element of 0.63632D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 26[1] + (U[ij] element of -0.63632D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 10[2] + (U[ij] element of 0.32037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 28[1] + (U[ij] element of -0.32037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 11[2] + (U[ij] element of 0.10525D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 19[1] + (U[ij] element of -0.10525D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 11[2] + (U[ij] element of -0.46704D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 21[1] + (U[ij] element of 0.46704D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 11[2] + (U[ij] element of -0.10646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 22[1] + (U[ij] element of 0.10646D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (U[ij] element of 0.86575D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (U[ij] element of -0.86575D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 11[2] + (U[ij] element of -0.21936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 24[1] + (U[ij] element of 0.21936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 25[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 11[2] + (U[ij] element of -0.53587D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 26[1] + (U[ij] element of 0.53587D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 11[2] + (U[ij] element of 0.31719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 28[1] + (U[ij] element of -0.31719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 26[1] ; 12[2] + (U[ij] element of 0.25068D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 26[1] + (U[ij] element of -0.25068D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 12[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 27[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 12[2] + (U[ij] element of -0.13212D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 12[2] ; 28[1] + (U[ij] element of 0.13212D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 13[2] + (U[ij] element of -0.17405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 21[1] + (U[ij] element of 0.17405D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 13[2] + (U[ij] element of -0.31128D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 22[1] + (U[ij] element of 0.31128D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 24[1] ; 13[2] + (U[ij] element of -0.32037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 24[1] + (U[ij] element of 0.32037D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 25[1] ; 13[2] + (U[ij] element of -0.31719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 25[1] + (U[ij] element of 0.31719D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 27[1] ; 13[2] + (U[ij] element of 0.13212D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 27[1] + (U[ij] element of -0.13212D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 28[1] ; 13[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[2] ; 28[1] + (Eigenvalue difference is below threshold) + + SCF static dipole polarizability + -------------------------------- + + Ex Ey Ez + + Ex 60.435818 -0.000001 0.000000 + Ey -0.000001 131.602633 0.000000 + Ez 0.000000 0.000000 131.602634 + + + There are 1242 special pairs. + @CHECKOUT-I, Total execution time (CPU/WALL): 206.04/ 8.33 seconds. +--executable xcphf finished with status 0 in 8.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4004959 AO integral derivatives were read from file DIIII. + Transformation of first index required 7.0 seconds. + Transformation of remaining indices required 65.6 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2299529 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.8 seconds. + Transformation of remaining indices required 31.4 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4451954 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 8.8 seconds. + Transformation of remaining indices required 100.4 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 153.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.80049336E-01. + Largest element of DIIS residual : -0.80049336E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.59582863E-01. + Largest element of DIIS residual : -0.14406456E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.12373400E-01. + Largest element of DIIS residual : -0.88215355E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.74979465E-02. + Largest element of DIIS residual : -0.56175014E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.42104165E-02. + Largest element of DIIS residual : -0.30970056E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.26669794E-02. + Largest element of DIIS residual : -0.12735080E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.10359465E-02. + Largest element of DIIS residual : 0.68008711E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.39759346E-03. + Largest element of DIIS residual : -0.26919904E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.30147623E-03. + Largest element of DIIS residual : 0.19442378E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.12670494E-03. + Largest element of DIIS residual : -0.92899467E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.66230161E-04. + Largest element of DIIS residual : -0.61185805E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.48983509E-04. + Largest element of DIIS residual : -0.52845491E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.34236786E-04. + Largest element of DIIS residual : -0.31083129E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.26552564E-04. + Largest element of DIIS residual : -0.20143378E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.14761808E-04. + Largest element of DIIS residual : -0.11568808E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.86342990E-05. + Largest element of DIIS residual : -0.63636780E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.47877504E-05. + Largest element of DIIS residual : -0.34535688E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.27042747E-05. + Largest element of DIIS residual : -0.20994404E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.18237070E-05. + Largest element of DIIS residual : 0.15400184E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.88250391E-06. + Largest element of DIIS residual : 0.74564438E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.76321013E-06. + Largest element of DIIS residual : -0.71361724E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.41277350E-06. + Largest element of DIIS residual : 0.32056261E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.32853616E-06. + Largest element of DIIS residual : -0.23739087E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.18199346E-06. + Largest element of DIIS residual : -0.15391550E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.13660916E-06. + Largest element of DIIS residual : -0.99504431E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.69905550E-07. + Largest element of DIIS residual : -0.61967591E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.52079145E-07. + Largest element of DIIS residual : -0.46052835E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.33499269E-07. + Largest element of DIIS residual : -0.22473844E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.16563371E-07. + Largest element of DIIS residual : 0.15762057E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.12221974E-07. + Largest element of DIIS residual : 0.90370367E-08. + Perturbed amplitude equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 35 0 111 0 0.0835734953 AA + 21 0 44 0 0.0835734952 AA + 26 0 50 0 -0.0704528289 AA + 27 0 45 0 -0.0668584784 AA + 40 0 112 0 -0.0668584784 AA + 26 0 49 0 0.0634404234 AA + 27 0 47 0 -0.0603064764 AA + 40 0 114 0 -0.0603064764 AA + 41 0 111 0 0.0570014735 AA + 28 0 44 0 0.0570014735 AA + 21 0 45 0 -0.0536062928 AA + 35 0 112 0 -0.0536062928 AA + 26 0 42 0 -0.0525953753 AA + 39 0 115 0 -0.0523649252 AA + 25 0 48 0 -0.0523649251 AA + 25 0 45 0 0.0466341392 AA + 39 0 112 0 0.0466341391 AA + 21 0 48 0 0.0397234664 AA + 35 0 115 0 0.0397234664 AA + 17 0 49 0 0.0362830475 AA + Total CCSD gradient is 0.143912750180610. + norm of converged amps 0.73717124269837964 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 14 15 + 1 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 17 20 + 1 1 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 22 25 + 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 8 11 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 201474.88 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.78494696E-01. + Largest element of DIIS residual : -0.78494696E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.58628901E-01. + Largest element of DIIS residual : -0.10923357E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.92699436E-02. + Largest element of DIIS residual : -0.69823022E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.56322579E-02. + Largest element of DIIS residual : -0.48382940E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.30851393E-02. + Largest element of DIIS residual : -0.27154644E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.21419311E-02. + Largest element of DIIS residual : -0.91338578E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.89300606E-03. + Largest element of DIIS residual : -0.49993103E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.31641433E-03. + Largest element of DIIS residual : -0.20482388E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.22967423E-03. + Largest element of DIIS residual : 0.14454622E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.10748978E-03. + Largest element of DIIS residual : 0.76966459E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.56182223E-04. + Largest element of DIIS residual : -0.43486637E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.35779536E-04. + Largest element of DIIS residual : -0.34281115E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.22288773E-04. + Largest element of DIIS residual : 0.19536708E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.18122964E-04. + Largest element of DIIS residual : -0.16743169E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.10035846E-04. + Largest element of DIIS residual : -0.83806926E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.71864710E-05. + Largest element of DIIS residual : -0.52889547E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.41741900E-05. + Largest element of DIIS residual : -0.34620247E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.27151975E-05. + Largest element of DIIS residual : -0.22726805E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.17364323E-05. + Largest element of DIIS residual : 0.14021547E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.85690076E-06. + Largest element of DIIS residual : -0.68590942E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.67369282E-06. + Largest element of DIIS residual : -0.64967770E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.31932689E-06. + Largest element of DIIS residual : 0.27751886E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.31207367E-06. + Largest element of DIIS residual : -0.21326595E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.15464167E-06. + Largest element of DIIS residual : -0.13188047E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.10531397E-06. + Largest element of DIIS residual : -0.75791526E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.58014009E-07. + Largest element of DIIS residual : -0.60826121E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.48109868E-07. + Largest element of DIIS residual : -0.46797247E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.34470064E-07. + Largest element of DIIS residual : -0.26404346E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.20074646E-07. + Largest element of DIIS residual : 0.16273333E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10927770E-07. + Largest element of DIIS residual : -0.97175873E-08. + Perturbed Lambda equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 111 0 0.0517565338 AA + 28 0 44 0 0.0517565338 AA + 35 0 111 0 0.0473894535 AA + 21 0 44 0 0.0473894535 AA + 41 0 114 0 0.0472795713 AA + 28 0 47 0 0.0472795713 AA + 27 0 45 0 -0.0437950281 AA + 40 0 112 0 -0.0437950280 AA + 26 0 50 0 -0.0378676498 AA + 27 0 47 0 -0.0377472853 AA + 40 0 114 0 -0.0377472853 AA + 40 40 115 111 0.0376783789 ABAB + 40 40 111 115 0.0376783789 ABAB + 27 27 48 44 0.0376783788 ABAB + 27 27 44 48 0.0376783788 ABAB + 27 27 48 45 -0.0356268416 ABAB + 27 27 45 48 -0.0356268416 ABAB + 40 40 115 112 -0.0356268416 ABAB + 40 40 112 115 -0.0356268416 ABAB + 17 0 49 0 0.0343624803 AA + Total CCSD gradient is 0.170044543820530. + First-order density matrix is being calculated (Symmetry block 1, perturbation 3) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.3 seconds. + Calculation of the contributions of to dI(a,b)/dx required 59.4 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 16, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 19, 17) + @FORMDXIJ-I, Using CC response density for pair ( 20, 19) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 25, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 11, 7) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000003206175 0.00000000000061 0.00000000835769 + -0.00000037679232 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-0.00088809716818 + oo -1.0285138781368315E-002 + oo -1.3108979846149188E-008 + oo 4.2883142401689105E-002 + oo 1.7061616273300242E-009 + oo -2.3313154660854543E-004 + oo 3.1254728584920004E-002 + oo -5.4134781363070796E-002 + oo -1.1656379572783049E-004 + oo -3.1254731213479693E-002 + oo -3.3702426107457793E-002 + oo 7.6632610867841993E-009 + oo 9.6941026679563114E-004 + oo -3.3821351070884541E-002 + oo 5.8580304754471756E-002 + oo 4.8470756268923008E-004 + oo 3.3821357439001339E-002 + Calculation of the contributions of to dI(i,a)/dx required 50.6 seconds. + First-order Z-vector equations are solved for 1 perturbation. + Convergence reached after 92 iterations. + U*G(pq,rs) contribution is being calculated + (Symmetry block 1, perturbation 3) + + CCSD(T) contribution to force constants + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 -0.9381975359 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000004 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 214764.06/ 6825.95 seconds. +--executable xsdcc finished with status 0 in 6826.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.14/ 4.53 seconds. +--executable xanti finished with status 0 in 4.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 145.48/ 5.45 seconds. +--executable xbcktrn finished with status 0 in 5.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x -0.1083073366 + FE#1 y 0.0000000000 + C #2 x 0.1349359325 + C #2 y 0.0000000000 + C #3 x -0.0001532518 + C #3 y 0.0006473086 + C #3 z -0.0011211714 + C #4 x -0.0000766259 + C #4 y -0.0006473086 + O #5 x -0.0263640774 + O #5 y 0.0000000000 + O #6 x -0.0000230939 + O #6 y -0.0015840092 + O #6 z 0.0027435844 + O #7 x -0.0000115469 + O #7 y 0.0015840092 + + + FE#1 -0.1083073366 0.0000000000 0.0000000000 + C #2 0.1349359325 0.0000000000 0.0000000000 + C #3 1 -0.0000766259 0.0003236543 -0.0005605857 + C #3 2 -0.0000766259 0.0003236543 0.0005605857 + C #4 -0.0000766259 -0.0006473086 0.0000000000 + O #5 -0.0263640774 0.0000000000 0.0000000000 + O #6 1 -0.0000115469 -0.0007920046 0.0013717922 + O #6 2 -0.0000115469 -0.0007920046 -0.0013717922 + O #7 -0.0000115469 0.0015840092 0.0000000000 + + + Evaluation of 2e integral derivatives required 94.31 seconds. + contribution to Hessian + -0.1083073366 0.0000000000 0.1349359325 + 0.0000000000 -0.0001532518 0.0006473086 + -0.0011211714 -0.0000766259 -0.0006473086 + -0.0263640774 0.0000000000 -0.0000230939 + -0.0015840092 0.0027435844 -0.0000115469 + 0.0015840092 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.26/ 52.66 seconds. +--executable xvdint finished with status 0 in 52.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3992508 AO integral derivatives were read from file DIIII. + Transformation of first index required 6.7 seconds. + Transformation of remaining indices required 68.7 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2291375 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.8 seconds. + Transformation of remaining indices required 32.0 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4436002 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 8.4 seconds. + Transformation of remaining indices required 93.3 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.48523301E-01. + Largest element of DIIS residual : 0.48523301E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.30870048E-01. + Largest element of DIIS residual : 0.93473465E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.93093886E-02. + Largest element of DIIS residual : 0.82366652E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.40285352E-02. + Largest element of DIIS residual : -0.38841303E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.56027743E-02. + Largest element of DIIS residual : 0.41521163E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.40158455E-02. + Largest element of DIIS residual : 0.26671041E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.39440355E-02. + Largest element of DIIS residual : 0.26276505E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.29348986E-02. + Largest element of DIIS residual : 0.18633433E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.19402101E-02. + Largest element of DIIS residual : 0.92812247E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.15613199E-02. + Largest element of DIIS residual : 0.11634292E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.62087387E-03. + Largest element of DIIS residual : -0.32687958E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.76099781E-03. + Largest element of DIIS residual : 0.39941240E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.47890410E-03. + Largest element of DIIS residual : 0.21505039E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.44145802E-03. + Largest element of DIIS residual : -0.23349538E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.29357475E-03. + Largest element of DIIS residual : 0.16877075E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.19064572E-03. + Largest element of DIIS residual : -0.18792701E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.15894732E-03. + Largest element of DIIS residual : -0.13544161E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.13915546E-03. + Largest element of DIIS residual : -0.11933107E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.11364342E-03. + Largest element of DIIS residual : -0.92457565E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.70134836E-04. + Largest element of DIIS residual : -0.53683335E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.55078784E-04. + Largest element of DIIS residual : -0.34876477E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.23085082E-04. + Largest element of DIIS residual : 0.14335456E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.18573852E-04. + Largest element of DIIS residual : -0.14152611E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.98458678E-05. + Largest element of DIIS residual : 0.66771243E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.87072629E-05. + Largest element of DIIS residual : -0.76700665E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.54587276E-05. + Largest element of DIIS residual : -0.44990371E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.58221188E-05. + Largest element of DIIS residual : -0.46794673E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.46616134E-05. + Largest element of DIIS residual : -0.39581888E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.36119408E-05. + Largest element of DIIS residual : 0.21796061E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.35531691E-05. + Largest element of DIIS residual : -0.26994881E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.19016140E-05. + Largest element of DIIS residual : 0.12898887E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.20205263E-05. + Largest element of DIIS residual : -0.12562782E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.78725710E-06. + Largest element of DIIS residual : -0.63792058E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.90950579E-06. + Largest element of DIIS residual : -0.39307979E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.64009762E-06. + Largest element of DIIS residual : -0.41937521E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.41718717E-06. + Largest element of DIIS residual : 0.22292352E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.42953722E-06. + Largest element of DIIS residual : -0.32222579E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.26113976E-06. + Largest element of DIIS residual : -0.18534852E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.27954153E-06. + Largest element of DIIS residual : -0.21867335E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.19634864E-06. + Largest element of DIIS residual : -0.14268448E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.17664388E-06. + Largest element of DIIS residual : -0.91298287E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.14464906E-06. + Largest element of DIIS residual : -0.10269261E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.87353394E-07. + Largest element of DIIS residual : 0.52539680E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.85423742E-07. + Largest element of DIIS residual : -0.61324261E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.43944805E-07. + Largest element of DIIS residual : -0.34121043E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.51701025E-07. + Largest element of DIIS residual : -0.26882507E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.36642239E-07. + Largest element of DIIS residual : -0.16989425E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.27989609E-07. + Largest element of DIIS residual : 0.74608422E-08. + Perturbed amplitude equations converged in 48 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 0.0831102448 AA + 41 0 114 0 -0.0831102440 AA + 28 0 45 0 0.0727161307 AA + 41 0 112 0 -0.0727161302 AA + 27 0 58 0 -0.0597393484 AA + 27 0 84 0 -0.0583018686 AA + 25 0 49 0 0.0496490937 AA + 27 0 42 0 0.0457954287 AA + 27 0 73 0 -0.0451974574 AA + 27 0 82 0 -0.0451512178 AA + 27 0 109 0 -0.0427108957 AA + 26 0 45 0 -0.0407244936 AA + 25 0 50 0 -0.0399123310 AA + 27 0 80 0 -0.0386608886 AA + 27 0 49 0 -0.0357286003 AA + 27 0 75 0 -0.0341308682 AA + 21 0 58 0 0.0334696073 AA + 27 0 110 0 0.0326038244 AA + 28 0 42 0 0.0319750924 AA + 21 0 84 0 0.0302981960 AA + Total CCSD gradient is 0.000000000898550. + norm of converged amps 0.53640755896558445 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 24 + 1 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 26 + 1 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 25 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 191117.35 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.49434327E-01. + Largest element of DIIS residual : 0.49434327E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.32779463E-01. + Largest element of DIIS residual : 0.83110325E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.95036298E-02. + Largest element of DIIS residual : 0.78769354E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.38983104E-02. + Largest element of DIIS residual : -0.39471680E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.58239911E-02. + Largest element of DIIS residual : 0.48186442E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.44670222E-02. + Largest element of DIIS residual : 0.31356111E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.42349859E-02. + Largest element of DIIS residual : 0.31745690E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.31941931E-02. + Largest element of DIIS residual : 0.22377052E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.20879710E-02. + Largest element of DIIS residual : 0.10879332E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16238176E-02. + Largest element of DIIS residual : 0.12189148E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.68732322E-03. + Largest element of DIIS residual : 0.34258688E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.75631206E-03. + Largest element of DIIS residual : 0.43926421E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.44937377E-03. + Largest element of DIIS residual : 0.24848385E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.43268398E-03. + Largest element of DIIS residual : 0.22215440E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.29966887E-03. + Largest element of DIIS residual : 0.20317673E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.20745916E-03. + Largest element of DIIS residual : -0.15000594E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.17469845E-03. + Largest element of DIIS residual : -0.10969637E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.10499533E-03. + Largest element of DIIS residual : -0.88789846E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.93933925E-04. + Largest element of DIIS residual : -0.78825382E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.59625437E-04. + Largest element of DIIS residual : -0.48273933E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.51399693E-04. + Largest element of DIIS residual : -0.35138306E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.23931495E-04. + Largest element of DIIS residual : -0.14840401E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.18743790E-04. + Largest element of DIIS residual : -0.12443541E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11769549E-04. + Largest element of DIIS residual : -0.70644165E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.64546246E-05. + Largest element of DIIS residual : -0.44254093E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.53498321E-05. + Largest element of DIIS residual : -0.44438248E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.34379606E-05. + Largest element of DIIS residual : -0.29366319E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.32022404E-05. + Largest element of DIIS residual : -0.29648705E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.23212916E-05. + Largest element of DIIS residual : -0.18741917E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.21220675E-05. + Largest element of DIIS residual : -0.16751312E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.14594815E-05. + Largest element of DIIS residual : -0.11480414E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.94573397E-06. + Largest element of DIIS residual : -0.49915140E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.69088515E-06. + Largest element of DIIS residual : -0.50151609E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.37320262E-06. + Largest element of DIIS residual : -0.24326966E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.32344729E-06. + Largest element of DIIS residual : -0.24757223E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.17414964E-06. + Largest element of DIIS residual : -0.17739780E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.16237191E-06. + Largest element of DIIS residual : -0.11448989E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.13528789E-06. + Largest element of DIIS residual : -0.11454555E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.10355820E-06. + Largest element of DIIS residual : -0.68393453E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.84235081E-07. + Largest element of DIIS residual : -0.60350011E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.43931487E-07. + Largest element of DIIS residual : -0.35550557E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.36122580E-07. + Largest element of DIIS residual : -0.23338686E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.16099099E-07. + Largest element of DIIS residual : -0.14820207E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.92538687E-08. + Largest element of DIIS residual : -0.61507439E-08. + Perturbed Lambda equations converged in 44 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 0.0550642930 AA + 41 0 114 0 -0.0550642919 AA + 28 0 45 0 0.0544043353 AA + 41 0 112 0 -0.0544043346 AA + 27 0 42 0 0.0406956750 AA + 28 0 42 0 0.0395720181 AA + 25 0 49 0 0.0362655040 AA + 27 0 84 0 -0.0357318327 AA + 27 0 58 0 -0.0344677736 AA + 28 0 50 0 0.0341215991 AA + 27 27 84 44 0.0339273009 ABAB + 27 27 44 84 0.0339273009 ABAB + 27 27 58 44 0.0320467192 ABAB + 27 27 44 58 0.0320467192 ABAB + 26 0 45 0 -0.0297623240 AA + 26 0 48 0 0.0291970860 AA + 25 0 50 0 -0.0285264709 AA + 27 0 49 0 -0.0276295583 AA + 27 0 82 0 -0.0275011972 AA + 27 0 73 0 -0.0274978523 AA + Total CCSD gradient is 0.000000000801994. + First-order density matrix is being calculated (Symmetry block 1, perturbation 4) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 60.6 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 210921.49/ 6738.27 seconds. +--executable xsdcc finished with status 0 in 6738.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.96/ 4.49 seconds. +--executable xanti finished with status 0 in 4.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 149.20/ 5.16 seconds. +--executable xbcktrn finished with status 0 in 5.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x -0.0000000000 + FE#1 y -0.0223006416 + C #2 x 0.0000000000 + C #2 y 0.0520714703 + C #3 x 0.0008862911 + C #3 y 0.0109249567 + C #3 z 0.0084110652 + C #4 x -0.0008862912 + C #4 y -0.0018217178 + O #5 x 0.0000000001 + O #5 y -0.0330333925 + O #6 x 0.0003588667 + O #6 y -0.0022928509 + O #6 z 0.0027728962 + O #7 x -0.0003588666 + O #7 y -0.0035478241 + + + FE#1 -0.0000000000 -0.0223006416 0.0000000000 + C #2 0.0000000000 0.0520714703 0.0000000000 + C #3 1 0.0004431456 0.0054624784 0.0042055326 + C #3 2 0.0004431456 0.0054624784 -0.0042055326 + C #4 -0.0008862912 -0.0018217178 0.0000000000 + O #5 0.0000000001 -0.0330333925 0.0000000000 + O #6 1 0.0001794333 -0.0011464255 0.0013864481 + O #6 2 0.0001794333 -0.0011464255 -0.0013864481 + O #7 -0.0003588666 -0.0035478241 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.82 seconds. + contribution to Hessian + -0.0000000000 -0.0223006416 0.0000000000 + 0.0520714703 0.0008862911 0.0109249567 + 0.0084110652 -0.0008862912 -0.0018217178 + 0.0000000001 -0.0330333925 0.0003588667 + -0.0022928509 0.0027728962 -0.0003588666 + -0.0035478241 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.78/ 52.77 seconds. +--executable xvdint finished with status 0 in 52.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 5958919 AO integral derivatives were read from file DIIII. + Transformation of first index required 9.5 seconds. + Transformation of remaining indices required 66.7 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4491744 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 5.2 seconds. + Transformation of remaining indices required 31.6 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 8640675 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 16.3 seconds. + Transformation of remaining indices required 96.1 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 5) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 5) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.72961074E-01. + Largest element of DIIS residual : 0.72961074E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.44055128E-01. + Largest element of DIIS residual : -0.10508764E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.14753278E-01. + Largest element of DIIS residual : 0.10445825E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.45866817E-02. + Largest element of DIIS residual : 0.32251805E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.73706660E-02. + Largest element of DIIS residual : 0.47696580E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.49725504E-02. + Largest element of DIIS residual : 0.25840530E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.42241345E-02. + Largest element of DIIS residual : 0.28385874E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.31593821E-02. + Largest element of DIIS residual : 0.19161706E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.21091950E-02. + Largest element of DIIS residual : 0.11331952E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16699457E-02. + Largest element of DIIS residual : 0.10633505E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.58568829E-03. + Largest element of DIIS residual : 0.36361046E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.62593810E-03. + Largest element of DIIS residual : 0.27921395E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.33367283E-03. + Largest element of DIIS residual : -0.26262792E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.28512607E-03. + Largest element of DIIS residual : -0.22128312E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.22257133E-03. + Largest element of DIIS residual : -0.19863263E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.18135815E-03. + Largest element of DIIS residual : -0.14913321E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.14725165E-03. + Largest element of DIIS residual : 0.95532442E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.86250777E-04. + Largest element of DIIS residual : -0.51306903E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.65062492E-04. + Largest element of DIIS residual : 0.35627818E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.42777311E-04. + Largest element of DIIS residual : 0.24674415E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.40069501E-04. + Largest element of DIIS residual : 0.19506370E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.34742534E-04. + Largest element of DIIS residual : 0.30753081E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.24292755E-04. + Largest element of DIIS residual : 0.21555114E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.25266027E-04. + Largest element of DIIS residual : 0.21873465E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.18729626E-04. + Largest element of DIIS residual : 0.13394714E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.16472775E-04. + Largest element of DIIS residual : 0.12259738E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.11996029E-04. + Largest element of DIIS residual : 0.98122367E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.97440125E-05. + Largest element of DIIS residual : -0.79236257E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.89777295E-05. + Largest element of DIIS residual : 0.80213673E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.57799775E-05. + Largest element of DIIS residual : 0.36191654E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.52589517E-05. + Largest element of DIIS residual : 0.42415600E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.33393035E-05. + Largest element of DIIS residual : 0.25502596E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.35746333E-05. + Largest element of DIIS residual : 0.23800216E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.28870137E-05. + Largest element of DIIS residual : 0.25198932E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.25796540E-05. + Largest element of DIIS residual : 0.16626019E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.23666229E-05. + Largest element of DIIS residual : 0.18696263E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.14800278E-05. + Largest element of DIIS residual : 0.98554799E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.13419899E-05. + Largest element of DIIS residual : 0.10178337E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.69828678E-06. + Largest element of DIIS residual : 0.67847363E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.61370334E-06. + Largest element of DIIS residual : 0.47817360E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.54840550E-06. + Largest element of DIIS residual : 0.49780947E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.40015055E-06. + Largest element of DIIS residual : 0.24072948E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.43479147E-06. + Largest element of DIIS residual : 0.37179583E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.30621740E-06. + Largest element of DIIS residual : 0.22093309E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.32611836E-06. + Largest element of DIIS residual : 0.22510027E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.25555085E-06. + Largest element of DIIS residual : 0.20288623E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.21651570E-06. + Largest element of DIIS residual : 0.15196266E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.20791820E-06. + Largest element of DIIS residual : 0.16605211E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.14083513E-06. + Largest element of DIIS residual : 0.90720654E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : 0.14686173E-06. + Largest element of DIIS residual : 0.11306870E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : 0.10229208E-06. + Largest element of DIIS residual : 0.78966333E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : 0.10802635E-06. + Largest element of DIIS residual : 0.61546204E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : 0.95259913E-07. + Largest element of DIIS residual : 0.68043582E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : 0.82616528E-07. + Largest element of DIIS residual : -0.42243382E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : 0.69655429E-07. + Largest element of DIIS residual : 0.47376169E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : 0.24664133E-07. + Largest element of DIIS residual : -0.17574394E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 57 iterations: + Largest element of residual vector : 0.33115734E-07. + Largest element of DIIS residual : 0.17200262E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 58 iterations: + Largest element of residual vector : 0.10301253E-07. + Largest element of DIIS residual : 0.10202109E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 59 iterations: + Largest element of residual vector : 0.83830156E-08. + Largest element of DIIS residual : -0.83779031E-08. + Perturbed amplitude equations converged in 59 iterations. + Dominant contributions to perturbed wavefunction: + 40 0 137 0 -0.0978462391 AA + 28 0 47 0 0.0877245274 AA + 28 0 45 0 0.0857692630 AA + 41 0 114 0 -0.0840613527 AA + 40 0 119 0 -0.0770810608 AA + 40 0 139 0 -0.0621318992 AA + 40 0 155 0 -0.0575648476 AA + 27 0 50 0 0.0567404993 AA + 40 0 142 0 -0.0549944786 AA + 41 0 112 0 -0.0490660713 AA + 40 0 117 0 -0.0480354612 AA + 28 0 42 0 0.0434110003 AA + 35 0 137 0 0.0422251507 AA + 36 0 113 0 -0.0379001091 AA + 27 0 49 0 -0.0369120497 AA + 40 0 132 0 -0.0358198710 AA + 40 0 118 0 -0.0356813049 AA + 40 0 116 0 -0.0338323090 AA + 26 0 81 0 -0.0331948584 AA + 27 0 55 0 -0.0322094695 AA + Total CCSD gradient is -0.005713600047730. + norm of converged amps 0.69483653840367476 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 24 + 1 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 26 + 1 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 25 + 1 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 181409.64 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.74667780E-01. + Largest element of DIIS residual : 0.74667780E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.49102127E-01. + Largest element of DIIS residual : -0.93952606E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.12811805E-01. + Largest element of DIIS residual : 0.90460511E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.47282365E-02. + Largest element of DIIS residual : 0.42563215E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.60300094E-02. + Largest element of DIIS residual : 0.43022863E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.47960552E-02. + Largest element of DIIS residual : 0.38848816E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.34897683E-02. + Largest element of DIIS residual : 0.27406291E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.31098163E-02. + Largest element of DIIS residual : 0.24930032E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.22202985E-02. + Largest element of DIIS residual : 0.14433397E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16022090E-02. + Largest element of DIIS residual : 0.10613682E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.87041322E-03. + Largest element of DIIS residual : 0.49946696E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.58303545E-03. + Largest element of DIIS residual : 0.35962467E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.36978798E-03. + Largest element of DIIS residual : 0.34017794E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.27007582E-03. + Largest element of DIIS residual : 0.24577000E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.27912468E-03. + Largest element of DIIS residual : 0.26252765E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.22530809E-03. + Largest element of DIIS residual : 0.20178304E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.21774807E-03. + Largest element of DIIS residual : 0.19558022E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.17662993E-03. + Largest element of DIIS residual : 0.14429846E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.15076727E-03. + Largest element of DIIS residual : 0.11000299E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.11768165E-03. + Largest element of DIIS residual : 0.90200670E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.78362378E-04. + Largest element of DIIS residual : 0.59399326E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.64697463E-04. + Largest element of DIIS residual : 0.50412946E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.40062296E-04. + Largest element of DIIS residual : 0.34231740E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.36028419E-04. + Largest element of DIIS residual : 0.29935098E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.25765436E-04. + Largest element of DIIS residual : 0.23313521E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.21881867E-04. + Largest element of DIIS residual : 0.16274427E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.17482753E-04. + Largest element of DIIS residual : 0.15592133E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.13918691E-04. + Largest element of DIIS residual : 0.10314598E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.10936776E-04. + Largest element of DIIS residual : 0.86389329E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.73473668E-05. + Largest element of DIIS residual : 0.58933065E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.57766401E-05. + Largest element of DIIS residual : 0.43624314E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.39610732E-05. + Largest element of DIIS residual : 0.32959943E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.28161010E-05. + Largest element of DIIS residual : 0.21126214E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.22027673E-05. + Largest element of DIIS residual : 0.18084068E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.15502793E-05. + Largest element of DIIS residual : 0.12881109E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.12876744E-05. + Largest element of DIIS residual : 0.11308383E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.98036560E-06. + Largest element of DIIS residual : 0.87285993E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.81134681E-06. + Largest element of DIIS residual : 0.73937264E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.70371621E-06. + Largest element of DIIS residual : 0.62563907E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.56618800E-06. + Largest element of DIIS residual : 0.48802132E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.48537699E-06. + Largest element of DIIS residual : 0.43518604E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.40902557E-06. + Largest element of DIIS residual : 0.34673968E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.34546896E-06. + Largest element of DIIS residual : 0.27683478E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.26036224E-06. + Largest element of DIIS residual : 0.21398112E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.19728567E-06. + Largest element of DIIS residual : 0.16252516E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.15418871E-06. + Largest element of DIIS residual : 0.12416198E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.10879888E-06. + Largest element of DIIS residual : 0.89335940E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.85737858E-07. + Largest element of DIIS residual : 0.71527074E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.64816084E-07. + Largest element of DIIS residual : 0.57980080E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : 0.56120959E-07. + Largest element of DIIS residual : 0.48658962E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : 0.46754787E-07. + Largest element of DIIS residual : 0.44324438E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : 0.42118476E-07. + Largest element of DIIS residual : 0.37076368E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : 0.36250162E-07. + Largest element of DIIS residual : 0.32792723E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : 0.30095279E-07. + Largest element of DIIS residual : 0.26394106E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : 0.25032597E-07. + Largest element of DIIS residual : 0.19377351E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : 0.17239880E-07. + Largest element of DIIS residual : 0.13314254E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 57 iterations: + Largest element of residual vector : 0.12279464E-07. + Largest element of DIIS residual : 0.88611685E-08. + Perturbed Lambda equations converged in 57 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 114 0 -0.0646844887 AA + 40 0 137 0 -0.0614218914 AA + 28 0 45 0 0.0559063909 AA + 40 40 137 111 0.0522729951 ABAB + 40 40 111 137 0.0522729951 ABAB + 41 0 112 0 -0.0511932868 AA + 28 0 47 0 0.0509724260 AA + 27 0 50 0 0.0481136481 AA + 40 0 119 0 -0.0469903748 AA + 40 28 137 47 -0.0427442484 ABAB + 28 40 47 137 -0.0427442484 ABAB + 36 36 114 113 -0.0393441371 ABAB + 36 36 113 114 -0.0393441371 ABAB + 40 40 119 111 0.0389499723 ABAB + 40 40 111 119 0.0389499723 ABAB + 27 0 49 0 -0.0381360793 AA + 37 37 114 113 0.0376460257 ABAB + 37 37 113 114 0.0376460257 ABAB + 27 0 42 0 0.0375689983 AA + 40 0 155 0 -0.0373627820 AA + Total CCSD gradient is -0.003012246277100. + First-order density matrix is being calculated (Symmetry block 1, perturbation 5) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 58.8 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 15, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 19, 18) + @FORMDXIJ-I, Using CC response density for pair ( 24, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 25) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 0.00000000000000 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CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.3316097248 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.6087035089 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 205738.29/ 6613.43 seconds. +--executable xsdcc finished with status 0 in 6613.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.01/ 4.45 seconds. +--executable xanti finished with status 0 in 4.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 145.14/ 5.07 seconds. +--executable xbcktrn finished with status 0 in 5.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0038984173 + FE#1 y -0.0063212554 + C #2 x -0.0073517156 + C #2 y 0.0056453253 + C #3 x 0.0682404380 + C #3 y 0.0009579594 + C #3 z 0.0075442527 + C #4 x -0.0031852599 + C #4 y 0.0038071232 + O #5 x -0.0023843090 + O #5 y 0.0008308854 + O #6 x -0.0603387263 + O #6 y -0.0033873679 + O #6 z 0.0072947310 + O #7 x 0.0011211556 + O #7 y -0.0015326699 + + + FE#1 0.0038984173 -0.0063212554 0.0000000000 + C #2 -0.0073517156 0.0056453253 0.0000000000 + C #3 1 0.0341202190 0.0004789797 0.0037721263 + C #3 2 0.0341202190 0.0004789797 -0.0037721263 + C #4 -0.0031852599 0.0038071232 0.0000000000 + O #5 -0.0023843090 0.0008308854 0.0000000000 + O #6 1 -0.0301693631 -0.0016936839 0.0036473655 + O #6 2 -0.0301693631 -0.0016936839 -0.0036473655 + O #7 0.0011211556 -0.0015326699 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.50 seconds. + contribution to Hessian + 0.0038984173 -0.0063212554 -0.0073517156 + 0.0056453253 0.0682404380 0.0009579594 + 0.0075442527 -0.0031852599 0.0038071232 + -0.0023843090 0.0008308854 -0.0603387263 + -0.0033873679 0.0072947310 0.0011211556 + -0.0015326699 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.47/ 52.79 seconds. +--executable xvdint finished with status 0 in 52.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 5973303 AO integral derivatives were read from file DIIII. + Transformation of first index required 9.6 seconds. + Transformation of remaining indices required 64.9 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4502034 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 5.2 seconds. + Transformation of remaining indices required 31.0 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 8679551 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 16.4 seconds. + Transformation of remaining indices required 95.4 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 6) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 6) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 148.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.16593275E+00. + Largest element of DIIS residual : -0.16593275E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.10321212E+00. + Largest element of DIIS residual : -0.33131583E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.28752430E-01. + Largest element of DIIS residual : 0.28624591E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.16756421E-01. + Largest element of DIIS residual : -0.96023710E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.84881694E-02. + Largest element of DIIS residual : -0.57494881E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.52692550E-02. + Largest element of DIIS residual : -0.53509677E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.53628468E-02. + Largest element of DIIS residual : -0.52194112E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.48195874E-02. + Largest element of DIIS residual : -0.45345262E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.43332919E-02. + Largest element of DIIS residual : -0.34175571E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.31349559E-02. + Largest element of DIIS residual : -0.21724100E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.20416116E-02. + Largest element of DIIS residual : -0.13531097E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.12710388E-02. + Largest element of DIIS residual : -0.74006844E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.67585183E-03. + Largest element of DIIS residual : -0.51961580E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.51838241E-03. + Largest element of DIIS residual : -0.46429229E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.42761417E-03. + Largest element of DIIS residual : -0.37118745E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.35645393E-03. + Largest element of DIIS residual : -0.33915300E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.31254249E-03. + Largest element of DIIS residual : -0.30438579E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.28778248E-03. + Largest element of DIIS residual : -0.26734720E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.24731149E-03. + Largest element of DIIS residual : -0.20708077E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.19802262E-03. + Largest element of DIIS residual : -0.15875379E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.15473384E-03. + Largest element of DIIS residual : -0.13107155E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.12413542E-03. + Largest element of DIIS residual : -0.92435098E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.92711889E-04. + Largest element of DIIS residual : -0.70308565E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.62950920E-04. + Largest element of DIIS residual : -0.47538607E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.46484607E-04. + Largest element of DIIS residual : -0.34816782E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.29883049E-04. + Largest element of DIIS residual : -0.24111194E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.21617349E-04. + Largest element of DIIS residual : -0.20015833E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.18885733E-04. + Largest element of DIIS residual : -0.15821993E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13911133E-04. + Largest element of DIIS residual : -0.13036107E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.12809082E-04. + Largest element of DIIS residual : -0.11557917E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.10736773E-04. + Largest element of DIIS residual : -0.92769193E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.91704771E-05. + Largest element of DIIS residual : -0.71623442E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.70769524E-05. + Largest element of DIIS residual : -0.55433094E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.49493668E-05. + Largest element of DIIS residual : -0.31366750E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.30439960E-05. + Largest element of DIIS residual : -0.22724719E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.19896138E-05. + Largest element of DIIS residual : -0.15282294E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.13902072E-05. + Largest element of DIIS residual : -0.96075352E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.94816952E-06. + Largest element of DIIS residual : -0.86580544E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.76146335E-06. + Largest element of DIIS residual : -0.61596661E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.64313749E-06. + Largest element of DIIS residual : -0.58311691E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.55694342E-06. + Largest element of DIIS residual : -0.53860185E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.50633708E-06. + Largest element of DIIS residual : -0.48766188E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.46176501E-06. + Largest element of DIIS residual : -0.41081001E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.35001540E-06. + Largest element of DIIS residual : -0.25462009E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.27477616E-06. + Largest element of DIIS residual : -0.20592576E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.17586712E-06. + Largest element of DIIS residual : -0.12619237E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.12340570E-06. + Largest element of DIIS residual : -0.69877369E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.79056831E-07. + Largest element of DIIS residual : -0.51152066E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.51172529E-07. + Largest element of DIIS residual : -0.28098198E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.36141048E-07. + Largest element of DIIS residual : -0.31375735E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.23213594E-07. + Largest element of DIIS residual : -0.22277880E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.23206664E-07. + Largest element of DIIS residual : -0.20704061E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.18495438E-07. + Largest element of DIIS residual : -0.17024235E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.14198661E-07. + Largest element of DIIS residual : -0.13203276E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : -0.12766279E-07. + Largest element of DIIS residual : -0.10921516E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : -0.97821877E-08. + Largest element of DIIS residual : -0.60901115E-08. + Perturbed amplitude equations converged in 56 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 -0.3109662290 AA + 41 0 114 0 0.2467211980 AA + 28 0 45 0 -0.2115058359 AA + 41 0 112 0 0.1871124418 AA + 28 0 42 0 -0.1065983681 AA + 28 0 50 0 -0.0788365469 AA + 28 0 48 0 0.0777186893 AA + 41 0 118 0 -0.0730822640 AA + 41 0 115 0 -0.0719145134 AA + 28 0 56 0 0.0712693768 AA + 28 0 49 0 0.0707484482 AA + 38 0 112 0 0.0610607112 AA + 27 0 49 0 0.0576508355 AA + 27 0 50 0 -0.0565808489 AA + 24 0 47 0 -0.0556634662 AA + 28 0 44 0 -0.0547650408 AA + 21 0 50 0 -0.0517188026 AA + 38 0 111 0 -0.0513679918 AA + 21 0 49 0 0.0499691730 AA + 35 0 113 0 -0.0443941523 AA + Total CCSD gradient is 0.086423348737382. + norm of converged amps 0.82310043434396607 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 1 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 14 15 + 1 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 17 19 + 1 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 22 is mixed with 3 degenerate partners by the perturbation. + 23 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 23 is mixed with 5 degenerate partners by the perturbation. + 21 22 24 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 24 is mixed with 3 degenerate partners by the perturbation. + 22 23 26 + 1 1 1 + @GTSPECIN-I, Orbital 25 is mixed with 3 degenerate partners by the perturbation. + 22 23 26 + 1 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 3 degenerate partners by the perturbation. + 23 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 10 11 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 8 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 38 is mixed with 3 degenerate partners by the perturbation. + 7 9 11 + 2 2 2 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 9 10 + 2 2 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 273209.89 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.14370532E+00. + Largest element of DIIS residual : -0.14370532E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.94613553E-01. + Largest element of DIIS residual : 0.22715070E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.20782650E-01. + Largest element of DIIS residual : 0.19861048E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.12889869E-01. + Largest element of DIIS residual : 0.78378641E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.58355485E-02. + Largest element of DIIS residual : -0.37797502E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.28015978E-02. + Largest element of DIIS residual : -0.27955236E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.26242882E-02. + Largest element of DIIS residual : -0.26711940E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.25011463E-02. + Largest element of DIIS residual : -0.24012489E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.22657715E-02. + Largest element of DIIS residual : -0.18990846E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.17628311E-02. + Largest element of DIIS residual : -0.13707619E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.12901762E-02. + Largest element of DIIS residual : -0.85394042E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.80878958E-03. + Largest element of DIIS residual : -0.50055769E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.48242439E-03. + Largest element of DIIS residual : 0.42617469E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.36298626E-03. + Largest element of DIIS residual : -0.29872927E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.28767720E-03. + Largest element of DIIS residual : -0.25764582E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.24086187E-03. + Largest element of DIIS residual : -0.22707181E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.21043112E-03. + Largest element of DIIS residual : -0.19744579E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.18642818E-03. + Largest element of DIIS residual : -0.17448930E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.15984433E-03. + Largest element of DIIS residual : -0.12161380E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.12268989E-03. + Largest element of DIIS residual : -0.98869759E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.92457390E-04. + Largest element of DIIS residual : -0.72169744E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.69334547E-04. + Largest element of DIIS residual : -0.49103330E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.49706282E-04. + Largest element of DIIS residual : -0.38872848E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.34466095E-04. + Largest element of DIIS residual : -0.28845397E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.29026153E-04. + Largest element of DIIS residual : -0.23649701E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.19586559E-04. + Largest element of DIIS residual : -0.17370081E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.17133375E-04. + Largest element of DIIS residual : -0.14262076E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.13671708E-04. + Largest element of DIIS residual : -0.11868633E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.10853336E-04. + Largest element of DIIS residual : -0.93166327E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.95397093E-05. + Largest element of DIIS residual : -0.82390488E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.73391390E-05. + Largest element of DIIS residual : -0.63344750E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.63944680E-05. + Largest element of DIIS residual : -0.55420353E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.48442542E-05. + Largest element of DIIS residual : -0.43428935E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.39732052E-05. + Largest element of DIIS residual : -0.30930404E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.30053990E-05. + Largest element of DIIS residual : -0.26152318E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.21420803E-05. + Largest element of DIIS residual : -0.16831811E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.16804565E-05. + Largest element of DIIS residual : -0.14324105E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.12064898E-05. + Largest element of DIIS residual : -0.90988354E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.92355860E-06. + Largest element of DIIS residual : -0.80872962E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.76878577E-06. + Largest element of DIIS residual : -0.70540472E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.64366343E-06. + Largest element of DIIS residual : -0.56795406E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.58769984E-06. + Largest element of DIIS residual : -0.54578204E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.48940218E-06. + Largest element of DIIS residual : -0.43775643E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.43886588E-06. + Largest element of DIIS residual : -0.36218985E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.32236677E-06. + Largest element of DIIS residual : -0.26333786E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.24876446E-06. + Largest element of DIIS residual : -0.19318864E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.19243968E-06. + Largest element of DIIS residual : -0.14487340E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.12485659E-06. + Largest element of DIIS residual : -0.96989729E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.10218814E-06. + Largest element of DIIS residual : -0.84934482E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.75209076E-07. + Largest element of DIIS residual : -0.66634578E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.67836574E-07. + Largest element of DIIS residual : -0.60065881E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.57690430E-07. + Largest element of DIIS residual : -0.56731121E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.52397569E-07. + Largest element of DIIS residual : -0.46275472E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.46698485E-07. + Largest element of DIIS residual : -0.43455824E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : -0.38664111E-07. + Largest element of DIIS residual : -0.34154707E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : -0.33569475E-07. + Largest element of DIIS residual : -0.27847602E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 57 iterations: + Largest element of residual vector : -0.24845453E-07. + Largest element of DIIS residual : -0.19565709E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 58 iterations: + Largest element of residual vector : -0.18667315E-07. + Largest element of DIIS residual : -0.13856541E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 59 iterations: + Largest element of residual vector : -0.13857327E-07. + Largest element of DIIS residual : -0.11096803E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 60 iterations: + Largest element of residual vector : -0.98190306E-08. + Largest element of DIIS residual : -0.76538293E-08. + Perturbed Lambda equations converged in 60 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 114 0 0.2004596519 AA + 28 0 47 0 -0.1929610114 AA + 41 0 112 0 0.1671282983 AA + 28 0 45 0 -0.1244777232 AA + 41 0 115 0 -0.0652351806 AA + 41 0 118 0 -0.0638050554 AA + 27 0 42 0 -0.0595587788 AA + 21 0 49 0 0.0519184992 AA + 27 0 50 0 -0.0513219540 AA + 24 0 47 0 -0.0493506180 AA + 27 0 49 0 0.0479479575 AA + 28 0 48 0 0.0465325663 AA + 21 0 50 0 -0.0454870968 AA + 28 0 56 0 0.0449591238 AA + 38 0 112 0 0.0408267350 AA + 41 41 114 113 -0.0405625214 ABAB + 41 41 113 114 -0.0405625214 ABAB + 28 0 42 0 -0.0371749294 AA + 41 41 137 114 0.0368047834 ABAB + 41 41 114 137 0.0368047834 ABAB + Total CCSD gradient is 0.102900361640300. + First-order density matrix is being calculated (Symmetry block 1, perturbation 6) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.4 seconds. + Calculation of the contributions of to dI(a,b)/dx required 59.8 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 15, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 18, 17) + @FORMDXIJ-I, Using CC response density for pair ( 19, 18) + @FORMDXIJ-I, Using CC response density for pair ( 23, 21) + @FORMDXIJ-I, Using CC response density for pair ( 23, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 22) + @FORMDXIJ-I, Using CC response density for pair ( 25, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 25) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 7) + @FORMDXIJ-I, Using CC response density for pair ( 11, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000382200 -0.00000001242520 -0.00000001225496 + -0.00000015206043 -0.00000029964737 -0.00000035625492 0.00000010278168 + -0.00000036711772 -0.00000000956440 -0.00000002128534 -0.00000021301787 + -0.00000020722954 0.00000009941235 -0.00000002048965 0.00000033769758 + 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.1056055631 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -2.2790615905 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 297184.54/ 9471.63 seconds. +--executable xsdcc finished with status 0 in 9471.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.44/ 4.53 seconds. +--executable xanti finished with status 0 in 4.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 142.14/ 4.96 seconds. +--executable xbcktrn finished with status 0 in 4.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0029181524 + FE#1 y -0.0457839204 + C #2 x 0.0040851533 + C #2 y 0.0077756266 + C #3 x 0.0001013903 + C #3 y 0.1150951472 + C #3 z -0.0358378084 + C #4 x -0.0044322735 + C #4 y -0.0135424358 + O #5 x -0.0030306191 + O #5 y -0.0017565715 + O #6 x 0.0002899403 + O #6 y -0.0708862103 + O #6 z -0.0088988452 + O #7 x 0.0000682562 + O #7 y 0.0090983643 + + + FE#1 0.0029181524 -0.0457839204 0.0000000000 + C #2 0.0040851533 0.0077756266 0.0000000000 + C #3 1 0.0000506951 0.0575475736 -0.0179189042 + C #3 2 0.0000506951 0.0575475736 0.0179189042 + C #4 -0.0044322735 -0.0135424358 0.0000000000 + O #5 -0.0030306191 -0.0017565715 0.0000000000 + O #6 1 0.0001449701 -0.0354431052 -0.0044494226 + O #6 2 0.0001449701 -0.0354431052 0.0044494226 + O #7 0.0000682562 0.0090983643 0.0000000000 + + + Evaluation of 2e integral derivatives required 94.58 seconds. + contribution to Hessian + 0.0029181524 -0.0457839204 0.0040851533 + 0.0077756266 0.0001013903 0.1150951472 + -0.0358378084 -0.0044322735 -0.0135424358 + -0.0030306191 -0.0017565715 0.0002899403 + -0.0708862103 -0.0088988452 0.0000682562 + 0.0090983643 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.53/ 52.80 seconds. +--executable xvdint finished with status 0 in 52.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 5970407 AO integral derivatives were read from file DIIII. + Transformation of first index required 9.5 seconds. + Transformation of remaining indices required 62.9 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4497359 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 5.2 seconds. + Transformation of remaining indices required 30.8 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 8647753 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 16.2 seconds. + Transformation of remaining indices required 92.2 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 7) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 7) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 150.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.17646856E+00. + Largest element of DIIS residual : -0.17646856E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.17721156E+00. + Largest element of DIIS residual : 0.25675434E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.22713608E-01. + Largest element of DIIS residual : -0.22419977E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.14345907E-01. + Largest element of DIIS residual : 0.10872437E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.76468479E-02. + Largest element of DIIS residual : 0.33171266E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.46049918E-02. + Largest element of DIIS residual : 0.41016814E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.27467902E-02. + Largest element of DIIS residual : 0.25670044E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.23575240E-02. + Largest element of DIIS residual : 0.22539348E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.21524761E-02. + Largest element of DIIS residual : 0.19727511E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.17953806E-02. + Largest element of DIIS residual : 0.15119866E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.14619027E-02. + Largest element of DIIS residual : 0.11649411E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.10622577E-02. + Largest element of DIIS residual : 0.70536274E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.67971952E-03. + Largest element of DIIS residual : 0.46936032E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.45603372E-03. + Largest element of DIIS residual : 0.36768546E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.31789551E-03. + Largest element of DIIS residual : 0.24104155E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.24398568E-03. + Largest element of DIIS residual : 0.20862684E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.18180582E-03. + Largest element of DIIS residual : 0.16579549E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.16146297E-03. + Largest element of DIIS residual : 0.13474633E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.12565815E-03. + Largest element of DIIS residual : 0.11829537E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.10970051E-03. + Largest element of DIIS residual : 0.83868309E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.89777513E-04. + Largest element of DIIS residual : 0.76366177E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.71100875E-04. + Largest element of DIIS residual : 0.50443877E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.53260068E-04. + Largest element of DIIS residual : 0.40092694E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.36125660E-04. + Largest element of DIIS residual : 0.30582471E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.26771879E-04. + Largest element of DIIS residual : 0.18376178E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.18912191E-04. + Largest element of DIIS residual : 0.12713523E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.96537474E-05. + Largest element of DIIS residual : 0.76157154E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.82460732E-05. + Largest element of DIIS residual : 0.60049782E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.53394845E-05. + Largest element of DIIS residual : 0.40131578E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.42082451E-05. + Largest element of DIIS residual : 0.32603974E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.35287755E-05. + Largest element of DIIS residual : 0.28858487E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.27152383E-05. + Largest element of DIIS residual : 0.22143072E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.23913494E-05. + Largest element of DIIS residual : 0.18871197E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.13818881E-05. + Largest element of DIIS residual : 0.11804778E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.11581486E-05. + Largest element of DIIS residual : 0.90101666E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.77267162E-06. + Largest element of DIIS residual : 0.54649942E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.46121025E-06. + Largest element of DIIS residual : 0.36716753E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.36814437E-06. + Largest element of DIIS residual : 0.32632719E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.26390612E-06. + Largest element of DIIS residual : 0.16971284E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.20887794E-06. + Largest element of DIIS residual : 0.19673093E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.16400394E-06. + Largest element of DIIS residual : 0.15127633E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.14978611E-06. + Largest element of DIIS residual : 0.12801677E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.12644491E-06. + Largest element of DIIS residual : 0.12194200E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.10875252E-06. + Largest element of DIIS residual : 0.89230216E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.91069010E-07. + Largest element of DIIS residual : 0.76423680E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.63121107E-07. + Largest element of DIIS residual : 0.42164848E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.54033150E-07. + Largest element of DIIS residual : 0.35207567E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.29823680E-07. + Largest element of DIIS residual : 0.24277632E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.22323022E-07. + Largest element of DIIS residual : 0.12411256E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : 0.15760837E-07. + Largest element of DIIS residual : 0.10496030E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : 0.10548749E-07. + Largest element of DIIS residual : 0.60407053E-08. + Perturbed amplitude equations converged in 51 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 0.2677798973 AA + 41 0 114 0 -0.1565042688 AA + 28 0 45 0 0.1552251816 AA + 41 0 112 0 -0.1129746130 AA + 28 0 44 0 0.1033308202 AA + 24 0 44 0 0.0924948787 AA + 26 0 44 0 0.0913680451 AA + 38 0 111 0 0.0800081515 AA + 28 0 42 0 0.0797794247 AA + 21 0 49 0 -0.0723584822 AA + 21 0 50 0 0.0699984059 AA + 28 0 48 0 -0.0689621174 AA + 28 0 50 0 0.0621058315 AA + 28 0 49 0 -0.0608427695 AA + 41 0 115 0 0.0589090023 AA + 38 0 112 0 -0.0560933869 AA + 26 0 45 0 -0.0559430329 AA + 39 0 111 0 -0.0552865014 AA + 35 0 111 0 -0.0533192514 AA + 37 0 113 0 0.0521417849 AA + Total CCSD gradient is -0.149689618297336. + norm of converged amps 0.92605781308370627 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 1 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 14 15 + 1 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 17 19 + 1 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 22 23 + 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 4 degenerate partners by the perturbation. + 21 23 24 25 + 1 1 1 1 + @GTSPECIN-I, Orbital 23 is mixed with 5 degenerate partners by the perturbation. + 21 22 24 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 24 is mixed with 4 degenerate partners by the perturbation. + 22 23 25 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 25 is mixed with 4 degenerate partners by the perturbation. + 22 23 24 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 3 degenerate partners by the perturbation. + 23 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 10 11 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 8 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 38 is mixed with 3 degenerate partners by the perturbation. + 7 9 11 + 2 2 2 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 9 10 + 2 2 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 284137.19 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.90998525E-01. + Largest element of DIIS residual : -0.90998525E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.88731136E-01. + Largest element of DIIS residual : -0.17855163E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.15308576E-01. + Largest element of DIIS residual : -0.14945658E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.86328648E-02. + Largest element of DIIS residual : -0.54586036E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.49092449E-02. + Largest element of DIIS residual : 0.36279221E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.27150850E-02. + Largest element of DIIS residual : 0.21013991E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.18656118E-02. + Largest element of DIIS residual : 0.15172323E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.13773266E-02. + Largest element of DIIS residual : 0.12215902E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.97941506E-03. + Largest element of DIIS residual : 0.78233298E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.79051106E-03. + Largest element of DIIS residual : 0.68696035E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.56572021E-03. + Largest element of DIIS residual : -0.41063259E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.42423751E-03. + Largest element of DIIS residual : -0.33824196E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.28688498E-03. + Largest element of DIIS residual : -0.20053063E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.22604862E-03. + Largest element of DIIS residual : -0.16157126E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.13622919E-03. + Largest element of DIIS residual : -0.10151012E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.10806383E-03. + Largest element of DIIS residual : -0.93393836E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.88332695E-04. + Largest element of DIIS residual : -0.78095283E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.73896206E-04. + Largest element of DIIS residual : -0.65637637E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.67091499E-04. + Largest element of DIIS residual : -0.63242331E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.54807843E-04. + Largest element of DIIS residual : -0.48848944E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.47819853E-04. + Largest element of DIIS residual : -0.37840374E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.34000286E-04. + Largest element of DIIS residual : -0.26096017E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.24177182E-04. + Largest element of DIIS residual : -0.17960177E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.17651742E-04. + Largest element of DIIS residual : -0.13002787E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.11104970E-04. + Largest element of DIIS residual : -0.76708698E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.88271599E-05. + Largest element of DIIS residual : -0.71351796E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.63856297E-05. + Largest element of DIIS residual : -0.56182330E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.57291803E-05. + Largest element of DIIS residual : -0.49843847E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.49695313E-05. + Largest element of DIIS residual : -0.48846536E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.44785671E-05. + Largest element of DIIS residual : -0.40425452E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.41052692E-05. + Largest element of DIIS residual : -0.39220865E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.33453296E-05. + Largest element of DIIS residual : -0.30475897E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.30236768E-05. + Largest element of DIIS residual : -0.24923855E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.22390619E-05. + Largest element of DIIS residual : -0.19648588E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.18258935E-05. + Largest element of DIIS residual : -0.13659289E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.13546081E-05. + Largest element of DIIS residual : -0.10522869E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.94772652E-06. + Largest element of DIIS residual : -0.67225878E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.74877708E-06. + Largest element of DIIS residual : -0.67101863E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.55609231E-06. + Largest element of DIIS residual : 0.45773438E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.45392099E-06. + Largest element of DIIS residual : -0.44583477E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.40972454E-06. + Largest element of DIIS residual : -0.39711377E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.34848198E-06. + Largest element of DIIS residual : -0.33623623E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.32391745E-06. + Largest element of DIIS residual : -0.29563752E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.24015144E-06. + Largest element of DIIS residual : -0.17485369E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.19847919E-06. + Largest element of DIIS residual : -0.14783104E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.13359615E-06. + Largest element of DIIS residual : -0.93812629E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.98049367E-07. + Largest element of DIIS residual : -0.66055721E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.71736143E-07. + Largest element of DIIS residual : -0.47584955E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.44813222E-07. + Largest element of DIIS residual : -0.32026729E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.37128098E-07. + Largest element of DIIS residual : -0.29964231E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.23502371E-07. + Largest element of DIIS residual : -0.23007141E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.25053685E-07. + Largest element of DIIS residual : -0.22014629E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.20909634E-07. + Largest element of DIIS residual : -0.20621965E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.19887109E-07. + Largest element of DIIS residual : -0.16260731E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : -0.17083687E-07. + Largest element of DIIS residual : -0.13690703E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : -0.12236516E-07. + Largest element of DIIS residual : -0.86309871E-08. + Perturbed Lambda equations converged in 56 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 114 0 -0.1646395849 AA + 28 0 47 0 0.1516515139 AA + 41 0 112 0 -0.1344903844 AA + 21 0 49 0 -0.0657401257 AA + 41 0 115 0 0.0619624907 AA + 28 0 45 0 0.0606174061 AA + 28 0 44 0 0.0586838999 AA + 21 0 50 0 0.0582011589 AA + 24 0 44 0 0.0568354313 AA + 27 0 45 0 -0.0537423458 AA + 28 28 45 45 0.0492808033 ABAB + 41 0 118 0 0.0485196427 AA + 40 0 115 0 -0.0473815299 AA + 41 0 113 0 -0.0448901310 AA + 26 0 44 0 0.0444037624 AA + 28 28 113 113 -0.0423920012 ABAB + 40 40 115 111 0.0382760036 ABAB + 40 40 111 115 0.0382760036 ABAB + 38 0 111 0 0.0378707474 AA + 41 0 111 0 -0.0363284801 AA + Total CCSD gradient is -0.178228652104867. + First-order density matrix is being calculated (Symmetry block 1, perturbation 7) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.4 seconds. + Calculation of the contributions of to dI(a,b)/dx required 58.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 15, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 18, 17) + @FORMDXIJ-I, Using CC response density for pair ( 19, 18) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 23, 21) + @FORMDXIJ-I, Using CC response density for pair ( 23, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 22) + @FORMDXIJ-I, Using CC response density for pair ( 25, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 25) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 7) + @FORMDXIJ-I, Using CC response density for pair ( 11, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000661988 0.00000001767538 0.00000002122618 + 0.00000026337626 0.00000041629634 0.00000061705204 -0.00000017802310 + 0.00000030552296 0.00000010505457 0.00000003686745 0.00000019512039 + 0.00000023739827 -0.00000017218745 0.00000000166903 0.00000004433511 + 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000016473374 -0.00000032311470 -0.00000060622653 + -0.00000904330219 -0.00001199204387 -0.00001884587758 0.00000152134638 + 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.1829133964 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 1.8575197052 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 306558.34/ 9756.39 seconds. +--executable xsdcc finished with status 0 in 9756.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.11/ 4.48 seconds. +--executable xanti finished with status 0 in 4.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 143.93/ 5.34 seconds. +--executable xbcktrn finished with status 0 in 5.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x -0.0050543756 + FE#1 y 0.0325977769 + C #2 x -0.0070756940 + C #2 y 0.0119596886 + C #3 x 0.0079476464 + C #3 y -0.0313720574 + C #3 z 0.1893885557 + C #4 x -0.0004463478 + C #4 y -0.0028131613 + O #5 x 0.0052491970 + O #5 y -0.0009579712 + O #6 x -0.0002463672 + O #6 y -0.0023637497 + O #6 z -0.0668931091 + O #7 x -0.0003740588 + O #7 y -0.0070505260 + + + FE#1 -0.0050543756 0.0325977769 0.0000000000 + C #2 -0.0070756940 0.0119596886 0.0000000000 + C #3 1 0.0039738232 -0.0156860287 0.0946942779 + C #3 2 0.0039738232 -0.0156860287 -0.0946942779 + C #4 -0.0004463478 -0.0028131613 0.0000000000 + O #5 0.0052491970 -0.0009579712 0.0000000000 + O #6 1 -0.0001231836 -0.0011818748 -0.0334465545 + O #6 2 -0.0001231836 -0.0011818748 0.0334465545 + O #7 -0.0003740588 -0.0070505260 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.40 seconds. + contribution to Hessian + -0.0050543756 0.0325977769 -0.0070756940 + 0.0119596886 0.0079476464 -0.0313720574 + 0.1893885557 -0.0004463478 -0.0028131613 + 0.0052491970 -0.0009579712 -0.0002463672 + -0.0023637497 -0.0668931091 -0.0003740588 + -0.0070505260 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.37/ 52.56 seconds. +--executable xvdint finished with status 0 in 52.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4145977 AO integral derivatives were read from file DIIII. + Transformation of first index required 6.9 seconds. + Transformation of remaining indices required 63.3 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2321622 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.8 seconds. + Transformation of remaining indices required 30.6 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4465181 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 8.5 seconds. + Transformation of remaining indices required 91.0 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 8) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 8) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.3 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.72961069E-01. + Largest element of DIIS residual : -0.72961069E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.44055126E-01. + Largest element of DIIS residual : 0.92505878E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.13495487E-01. + Largest element of DIIS residual : -0.95092424E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.51732723E-02. + Largest element of DIIS residual : -0.35074864E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.71416577E-02. + Largest element of DIIS residual : -0.44481099E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.49690991E-02. + Largest element of DIIS residual : -0.25148906E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.40273349E-02. + Largest element of DIIS residual : -0.26412960E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.29658962E-02. + Largest element of DIIS residual : -0.17332327E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.17857475E-02. + Largest element of DIIS residual : -0.95114404E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.14140023E-02. + Largest element of DIIS residual : -0.86384669E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.50218139E-03. + Largest element of DIIS residual : -0.30263172E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.53859395E-03. + Largest element of DIIS residual : 0.25646193E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.31084473E-03. + Largest element of DIIS residual : 0.26349536E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.25252456E-03. + Largest element of DIIS residual : 0.21714900E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.21797267E-03. + Largest element of DIIS residual : 0.18440591E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.17077589E-03. + Largest element of DIIS residual : 0.13159969E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.13194764E-03. + Largest element of DIIS residual : -0.81380691E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.67265153E-04. + Largest element of DIIS residual : -0.39671771E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.63676735E-04. + Largest element of DIIS residual : -0.34962240E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.45198775E-04. + Largest element of DIIS residual : -0.26027984E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.42047931E-04. + Largest element of DIIS residual : -0.19873380E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.33750883E-04. + Largest element of DIIS residual : -0.26578902E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.20723377E-04. + Largest element of DIIS residual : -0.15145246E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.20748822E-04. + Largest element of DIIS residual : -0.12993671E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.10055622E-04. + Largest element of DIIS residual : -0.68527941E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.86804921E-05. + Largest element of DIIS residual : -0.61622831E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.58607488E-05. + Largest element of DIIS residual : 0.55803058E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.52005959E-05. + Largest element of DIIS residual : 0.52579930E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.52686995E-05. + Largest element of DIIS residual : -0.54618981E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.35341153E-05. + Largest element of DIIS residual : -0.23881303E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.37073549E-05. + Largest element of DIIS residual : -0.29830171E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.26329946E-05. + Largest element of DIIS residual : -0.19685284E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.26192983E-05. + Largest element of DIIS residual : -0.17554416E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.21053779E-05. + Largest element of DIIS residual : -0.18049650E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.16047497E-05. + Largest element of DIIS residual : -0.10121097E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.15462380E-05. + Largest element of DIIS residual : -0.11517137E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.86690381E-06. + Largest element of DIIS residual : -0.51561485E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.78334316E-06. + Largest element of DIIS residual : -0.58958066E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.43870092E-06. + Largest element of DIIS residual : -0.44141456E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.42848546E-06. + Largest element of DIIS residual : 0.30474638E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.43804483E-06. + Largest element of DIIS residual : -0.40680520E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.32352954E-06. + Largest element of DIIS residual : 0.18672685E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.35600377E-06. + Largest element of DIIS residual : -0.25069431E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.23281635E-06. + Largest element of DIIS residual : -0.13576826E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.22508886E-06. + Largest element of DIIS residual : -0.12796663E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.14159529E-06. + Largest element of DIIS residual : -0.10923947E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.92677291E-07. + Largest element of DIIS residual : -0.67785478E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.10292837E-06. + Largest element of DIIS residual : -0.83625904E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.62812166E-07. + Largest element of DIIS residual : 0.51336571E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.74563697E-07. + Largest element of DIIS residual : -0.53756152E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.60307227E-07. + Largest element of DIIS residual : -0.30796225E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.57412738E-07. + Largest element of DIIS residual : 0.23931957E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.35086050E-07. + Largest element of DIIS residual : 0.21176052E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : 0.18033571E-07. + Largest element of DIIS residual : 0.16596519E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : 0.17244923E-07. + Largest element of DIIS residual : 0.89617795E-08. + Perturbed amplitude equations converged in 55 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 114 0 0.0868087503 AA + 28 0 47 0 -0.0849771693 AA + 41 0 112 0 0.0765934735 AA + 27 0 81 0 -0.0659565286 AA + 28 0 45 0 -0.0582418811 AA + 27 0 50 0 -0.0567405483 AA + 27 0 57 0 -0.0517518742 AA + 28 0 42 0 -0.0434110968 AA + 27 0 85 0 -0.0396187695 AA + 27 0 108 0 -0.0383597023 AA + 36 0 113 0 0.0379000869 AA + 27 0 92 0 -0.0375621509 AA + 27 0 49 0 0.0369120874 AA + 36 36 114 113 0.0341490316 ABAB + 36 36 113 114 0.0341490316 ABAB + 26 0 81 0 0.0331948581 AA + 27 0 55 0 0.0322094884 AA + 27 0 52 0 -0.0318963355 AA + 37 0 114 0 0.0318732120 AA + 27 0 42 0 -0.0294360433 AA + Total CCSD gradient is -0.002856811893286. + norm of converged amps 0.52624815752641063 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 24 + 1 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 26 + 1 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 25 + 1 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 182697.39 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.74667780E-01. + Largest element of DIIS residual : -0.74667780E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.49102133E-01. + Largest element of DIIS residual : -0.77323846E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.11649769E-01. + Largest element of DIIS residual : -0.81424449E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.47885606E-02. + Largest element of DIIS residual : -0.41629070E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.60322710E-02. + Largest element of DIIS residual : -0.43676163E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.45857697E-02. + Largest element of DIIS residual : -0.32385040E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.34798596E-02. + Largest element of DIIS residual : -0.26517416E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.28653139E-02. + Largest element of DIIS residual : -0.22243524E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.19445971E-02. + Largest element of DIIS residual : -0.11121874E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.13503161E-02. + Largest element of DIIS residual : -0.88058173E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.64851013E-03. + Largest element of DIIS residual : -0.38295079E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.53282053E-03. + Largest element of DIIS residual : -0.34647372E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.31613393E-03. + Largest element of DIIS residual : -0.29468590E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.29119034E-03. + Largest element of DIIS residual : -0.22564556E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.27203873E-03. + Largest element of DIIS residual : -0.25357890E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.21706368E-03. + Largest element of DIIS residual : -0.17874776E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.21036709E-03. + Largest element of DIIS residual : -0.18369370E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.15691696E-03. + Largest element of DIIS residual : -0.12236826E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.14066929E-03. + Largest element of DIIS residual : -0.10316225E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.99661097E-04. + Largest element of DIIS residual : -0.83558441E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.75602599E-04. + Largest element of DIIS residual : -0.56686919E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.68092020E-04. + Largest element of DIIS residual : -0.59564109E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.45274943E-04. + Largest element of DIIS residual : -0.38369798E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.44576596E-04. + Largest element of DIIS residual : -0.39503176E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.31936175E-04. + Largest element of DIIS residual : -0.26791976E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.28657331E-04. + Largest element of DIIS residual : -0.20417940E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.22857901E-04. + Largest element of DIIS residual : -0.19676683E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.17263931E-04. + Largest element of DIIS residual : -0.12813815E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.15164817E-04. + Largest element of DIIS residual : -0.12473670E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10253555E-04. + Largest element of DIIS residual : -0.79106612E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.90516793E-05. + Largest element of DIIS residual : -0.71935895E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.65367000E-05. + Largest element of DIIS residual : -0.59915352E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.56256394E-05. + Largest element of DIIS residual : -0.42738431E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.49808700E-05. + Largest element of DIIS residual : -0.46295153E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.38131681E-05. + Largest element of DIIS residual : -0.34467480E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.36226995E-05. + Largest element of DIIS residual : -0.33243292E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.27037911E-05. + Largest element of DIIS residual : -0.23464186E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.23046938E-05. + Largest element of DIIS residual : -0.19108239E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.18560852E-05. + Largest element of DIIS residual : -0.15870152E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.14197472E-05. + Largest element of DIIS residual : -0.10953902E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.12440975E-05. + Largest element of DIIS residual : -0.11087237E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.99435337E-06. + Largest element of DIIS residual : -0.87038690E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.92610339E-06. + Largest element of DIIS residual : -0.84596861E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.76328750E-06. + Largest element of DIIS residual : -0.71104381E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.66503777E-06. + Largest element of DIIS residual : -0.57926152E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.56909222E-06. + Largest element of DIIS residual : -0.49647606E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.40300240E-06. + Largest element of DIIS residual : -0.33672504E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.34768228E-06. + Largest element of DIIS residual : -0.29390738E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.25829051E-06. + Largest element of DIIS residual : -0.20652113E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.21699011E-06. + Largest element of DIIS residual : -0.17607142E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.17582042E-06. + Largest element of DIIS residual : -0.15555411E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.15109384E-06. + Largest element of DIIS residual : -0.11409615E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.12534255E-06. + Largest element of DIIS residual : -0.10989646E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.92930515E-07. + Largest element of DIIS residual : -0.84296911E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : -0.81807189E-07. + Largest element of DIIS residual : -0.69393590E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : -0.59485341E-07. + Largest element of DIIS residual : -0.51158321E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 57 iterations: + Largest element of residual vector : -0.47463004E-07. + Largest element of DIIS residual : -0.39634126E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 58 iterations: + Largest element of residual vector : -0.37949537E-07. + Largest element of DIIS residual : -0.32431128E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 59 iterations: + Largest element of residual vector : -0.28566308E-07. + Largest element of DIIS residual : -0.23484162E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 60 iterations: + Largest element of residual vector : -0.24891748E-07. + Largest element of DIIS residual : -0.22924697E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 61 iterations: + Largest element of residual vector : -0.20410993E-07. + Largest element of DIIS residual : -0.17965909E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 62 iterations: + Largest element of residual vector : -0.17750803E-07. + Largest element of DIIS residual : -0.16760454E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 63 iterations: + Largest element of residual vector : -0.15295338E-07. + Largest element of DIIS residual : -0.14371465E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 64 iterations: + Largest element of residual vector : -0.13072789E-07. + Largest element of DIIS residual : -0.11329798E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 65 iterations: + Largest element of residual vector : -0.10986393E-07. + Largest element of DIIS residual : -0.95389293E-08. + Perturbed Lambda equations converged in 65 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 -0.0612564757 AA + 41 0 112 0 0.0547281264 AA + 41 0 114 0 0.0544004438 AA + 28 0 45 0 -0.0523715744 AA + 27 0 50 0 -0.0481136305 AA + 36 36 114 113 0.0426465205 ABAB + 36 36 113 114 0.0426465205 ABAB + 27 0 81 0 -0.0412900447 AA + 27 0 49 0 0.0381360631 AA + 37 37 114 113 -0.0376460065 ABAB + 37 37 113 114 -0.0376460065 ABAB + 27 0 42 0 -0.0375689693 AA + 27 27 81 44 0.0370626144 ABAB + 27 27 44 81 0.0370626144 ABAB + 41 27 114 81 -0.0359920360 ABAB + 27 41 81 114 -0.0359920360 ABAB + 27 0 57 0 -0.0319066701 AA + 28 0 42 0 -0.0289693709 AA + 27 27 57 44 0.0282209623 ABAB + 27 27 44 57 0.0282209623 ABAB + Total CCSD gradient is -0.001506137349716. + First-order density matrix is being calculated (Symmetry block 1, perturbation 8) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.5 seconds. + Calculation of the contributions of to dI(a,b)/dx required 60.2 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 15, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 19, 18) + @FORMDXIJ-I, Using CC response density for pair ( 24, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 25) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000228927 -0.00000000015814 0.00000000294093 + 0.00000000885133 -0.00000005488433 0.00000001978227 -0.00000004080927 + 0.00000013275680 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.1658047911 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.6087037420 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 207740.95/ 6667.59 seconds. +--executable xsdcc finished with status 0 in 6667.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.45/ 4.47 seconds. +--executable xanti finished with status 0 in 4.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 142.59/ 4.95 seconds. +--executable xbcktrn finished with status 0 in 4.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0019492080 + FE#1 y 0.0063212596 + C #2 x -0.0036758542 + C #2 y -0.0056453278 + C #3 x -0.0031852601 + C #3 y -0.0058887876 + C #3 z 0.0009961870 + C #4 x 0.0357128488 + C #4 y 0.0011237040 + O #5 x -0.0011921571 + O #5 y -0.0008308844 + O #6 x 0.0011211555 + O #6 y 0.0001481466 + O #6 z -0.0016842363 + O #7 x -0.0307299408 + O #7 y 0.0047718896 + + + FE#1 0.0019492080 0.0063212596 0.0000000000 + C #2 -0.0036758542 -0.0056453278 0.0000000000 + C #3 1 -0.0015926301 -0.0029443938 0.0004980935 + C #3 2 -0.0015926301 -0.0029443938 -0.0004980935 + C #4 0.0357128488 0.0011237040 0.0000000000 + O #5 -0.0011921571 -0.0008308844 0.0000000000 + O #6 1 0.0005605778 0.0000740733 -0.0008421181 + O #6 2 0.0005605778 0.0000740733 0.0008421181 + O #7 -0.0307299408 0.0047718896 0.0000000000 + + + Evaluation of 2e integral derivatives required 92.79 seconds. + contribution to Hessian + 0.0019492080 0.0063212596 -0.0036758542 + -0.0056453278 -0.0031852601 -0.0058887876 + 0.0009961870 0.0357128488 0.0011237040 + -0.0011921571 -0.0008308844 0.0011211555 + 0.0001481466 -0.0016842363 -0.0307299408 + 0.0047718896 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 92.76/ 52.77 seconds. +--executable xvdint finished with status 0 in 52.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4169584 AO integral derivatives were read from file DIIII. + Transformation of first index required 7.1 seconds. + Transformation of remaining indices required 64.7 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2337852 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.9 seconds. + Transformation of remaining indices required 31.2 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4512170 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 8.7 seconds. + Transformation of remaining indices required 93.4 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 9) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 9) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 149.8 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.14257949E+00. + Largest element of DIIS residual : -0.14257949E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.13805125E+00. + Largest element of DIIS residual : 0.30422403E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.27424102E-01. + Largest element of DIIS residual : -0.28698361E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.17022951E-01. + Largest element of DIIS residual : 0.85318144E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.88606809E-02. + Largest element of DIIS residual : -0.51860429E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.50423939E-02. + Largest element of DIIS residual : -0.49448104E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.47002600E-02. + Largest element of DIIS residual : -0.45842994E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.42631048E-02. + Largest element of DIIS residual : -0.39898412E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.38136346E-02. + Largest element of DIIS residual : -0.31430789E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.28380222E-02. + Largest element of DIIS residual : -0.21778976E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.20952389E-02. + Largest element of DIIS residual : -0.14926156E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.12825701E-02. + Largest element of DIIS residual : -0.84937175E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.81955529E-03. + Largest element of DIIS residual : -0.64163358E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.59267739E-03. + Largest element of DIIS residual : -0.52669677E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.46401140E-03. + Largest element of DIIS residual : -0.34538330E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.35023396E-03. + Largest element of DIIS residual : -0.32057107E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.28251566E-03. + Largest element of DIIS residual : -0.24409977E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.24382962E-03. + Largest element of DIIS residual : -0.20860796E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.18736589E-03. + Largest element of DIIS residual : -0.14490085E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.14286778E-03. + Largest element of DIIS residual : -0.11898077E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.11994127E-03. + Largest element of DIIS residual : -0.10574233E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.98220340E-04. + Largest element of DIIS residual : -0.80440866E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.82824875E-04. + Largest element of DIIS residual : -0.71582605E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.64795492E-04. + Largest element of DIIS residual : -0.56034564E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.51908003E-04. + Largest element of DIIS residual : -0.37200480E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.34926399E-04. + Largest element of DIIS residual : -0.27562656E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.23006684E-04. + Largest element of DIIS residual : -0.19971872E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.19249145E-04. + Largest element of DIIS residual : -0.14714318E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13872626E-04. + Largest element of DIIS residual : -0.11954503E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.11559229E-04. + Largest element of DIIS residual : -0.95492692E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.98874260E-05. + Largest element of DIIS residual : -0.89779537E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.81622209E-05. + Largest element of DIIS residual : -0.65886375E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.71115596E-05. + Largest element of DIIS residual : -0.63482970E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.52439057E-05. + Largest element of DIIS residual : -0.46804080E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.40723586E-05. + Largest element of DIIS residual : -0.36577105E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.33854898E-05. + Largest element of DIIS residual : -0.29026683E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.24248681E-05. + Largest element of DIIS residual : -0.17841982E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.18900884E-05. + Largest element of DIIS residual : -0.15967849E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.13449799E-05. + Largest element of DIIS residual : -0.99336682E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.11051802E-05. + Largest element of DIIS residual : -0.80589046E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.85389486E-06. + Largest element of DIIS residual : -0.76871462E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.72742386E-06. + Largest element of DIIS residual : -0.64056660E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.66032136E-06. + Largest element of DIIS residual : -0.61324928E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.50444096E-06. + Largest element of DIIS residual : -0.44468780E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.47400778E-06. + Largest element of DIIS residual : -0.41559823E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.34625542E-06. + Largest element of DIIS residual : -0.30879802E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.28078089E-06. + Largest element of DIIS residual : -0.21293377E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.22591857E-06. + Largest element of DIIS residual : -0.18348443E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.17390193E-06. + Largest element of DIIS residual : -0.10418203E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.12466460E-06. + Largest element of DIIS residual : -0.98545463E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.75291934E-07. + Largest element of DIIS residual : -0.62261086E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.66467366E-07. + Largest element of DIIS residual : -0.50953174E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.46344406E-07. + Largest element of DIIS residual : -0.39975301E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.30668870E-07. + Largest element of DIIS residual : -0.29815468E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : -0.29331831E-07. + Largest element of DIIS residual : -0.26106038E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : -0.21913290E-07. + Largest element of DIIS residual : -0.16758154E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 57 iterations: + Largest element of residual vector : -0.20345582E-07. + Largest element of DIIS residual : -0.18436374E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 58 iterations: + Largest element of residual vector : -0.15486292E-07. + Largest element of DIIS residual : -0.11478982E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 59 iterations: + Largest element of residual vector : -0.12417003E-07. + Largest element of DIIS residual : -0.68566307E-08. + Perturbed amplitude equations converged in 59 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 114 0 0.3552648304 AA + 28 0 47 0 -0.2910198342 AA + 41 0 112 0 0.2279851972 AA + 28 0 45 0 -0.2035918247 AA + 28 0 42 0 -0.1223903276 AA + 41 0 111 0 0.0957166981 AA + 41 0 115 0 -0.0956802243 AA + 28 0 50 0 -0.0932035640 AA + 28 0 48 0 0.0898760546 AA + 28 0 49 0 0.0880656694 AA + 28 0 56 0 0.0773523488 AA + 41 0 118 0 -0.0755394519 AA + 24 0 47 0 -0.0692474295 AA + 24 0 45 0 -0.0647336102 AA + 25 0 44 0 -0.0627133937 AA + 27 0 42 0 -0.0578094114 AA + 41 41 114 114 -0.0566280500 ABAB + 28 0 44 0 -0.0534108143 AA + 39 0 114 0 0.0528128976 AA + 38 0 114 0 0.0518373366 AA + Total CCSD gradient is -0.086423335092471. + norm of converged amps 0.77594100158483370 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 1 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 14 15 + 1 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 17 19 + 1 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 4 degenerate partners by the perturbation. + 23 24 25 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 23 is mixed with 5 degenerate partners by the perturbation. + 21 22 24 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 24 is mixed with 4 degenerate partners by the perturbation. + 21 23 25 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 25 is mixed with 4 degenerate partners by the perturbation. + 21 23 24 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 4 degenerate partners by the perturbation. + 21 23 24 25 + 1 1 1 1 + @GTSPECIN-I, Orbital 36 is mixed with 3 degenerate partners by the perturbation. + 9 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 8 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 38 is mixed with 3 degenerate partners by the perturbation. + 8 9 11 + 2 2 2 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 289598.11 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12212421E+00. + Largest element of DIIS residual : -0.12212421E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.99574939E-01. + Largest element of DIIS residual : -0.24753174E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.19641509E-01. + Largest element of DIIS residual : -0.19595220E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.12837868E-01. + Largest element of DIIS residual : -0.68236559E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.63331380E-02. + Largest element of DIIS residual : -0.45287048E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.37867821E-02. + Largest element of DIIS residual : -0.33824349E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.29665440E-02. + Largest element of DIIS residual : -0.26487674E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.25110617E-02. + Largest element of DIIS residual : -0.22743083E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.19132710E-02. + Largest element of DIIS residual : -0.14469899E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.13962897E-02. + Largest element of DIIS residual : -0.10049695E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.91002251E-03. + Largest element of DIIS residual : -0.51278524E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.52766895E-03. + Largest element of DIIS residual : -0.30548951E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.26717447E-03. + Largest element of DIIS residual : -0.27784497E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.16708963E-03. + Largest element of DIIS residual : 0.11168559E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.11978717E-03. + Largest element of DIIS residual : -0.71863828E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.64203295E-04. + Largest element of DIIS residual : -0.68581344E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.61026310E-04. + Largest element of DIIS residual : -0.63967153E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.58435697E-04. + Largest element of DIIS residual : -0.58344492E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.49792368E-04. + Largest element of DIIS residual : -0.42292498E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.41432157E-04. + Largest element of DIIS residual : -0.35645321E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.31594015E-04. + Largest element of DIIS residual : -0.25404306E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.23643480E-04. + Largest element of DIIS residual : -0.14432866E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.14627172E-04. + Largest element of DIIS residual : -0.10278703E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.91234829E-05. + Largest element of DIIS residual : -0.70679450E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.61715676E-05. + Largest element of DIIS residual : -0.36473328E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.33578338E-05. + Largest element of DIIS residual : 0.25717793E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.27383422E-05. + Largest element of DIIS residual : -0.24737817E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.23626570E-05. + Largest element of DIIS residual : -0.25887076E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.21092237E-05. + Largest element of DIIS residual : -0.20561059E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.19945258E-05. + Largest element of DIIS residual : -0.18855454E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.15533320E-05. + Largest element of DIIS residual : -0.12915755E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.13007984E-05. + Largest element of DIIS residual : -0.10672519E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.88729602E-06. + Largest element of DIIS residual : -0.68708074E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.66853334E-06. + Largest element of DIIS residual : 0.45256641E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.40380564E-06. + Largest element of DIIS residual : -0.29946710E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.28160752E-06. + Largest element of DIIS residual : 0.21685629E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.19633483E-06. + Largest element of DIIS residual : -0.19044230E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.14243227E-06. + Largest element of DIIS residual : -0.12149156E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.12990483E-06. + Largest element of DIIS residual : -0.12676376E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.10616296E-06. + Largest element of DIIS residual : -0.10709849E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.86396435E-07. + Largest element of DIIS residual : -0.78019399E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.77672379E-07. + Largest element of DIIS residual : -0.68957025E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.59645232E-07. + Largest element of DIIS residual : -0.46388418E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.49151723E-07. + Largest element of DIIS residual : -0.36465988E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.32350712E-07. + Largest element of DIIS residual : 0.23125163E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.24127505E-07. + Largest element of DIIS residual : 0.16882788E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.17124305E-07. + Largest element of DIIS residual : -0.13597689E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.10222194E-07. + Largest element of DIIS residual : -0.91042979E-08. + Perturbed Lambda equations converged in 48 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 -0.2390626097 AA + 41 0 114 0 0.2315639410 AA + 28 0 45 0 -0.1787109702 AA + 41 0 112 0 0.1360603888 AA + 28 0 48 0 0.0769273806 AA + 28 0 56 0 0.0644988103 AA + 41 0 111 0 0.0586296243 AA + 41 0 115 0 -0.0582247763 AA + 27 0 42 0 -0.0579056978 AA + 41 41 114 113 -0.0539172540 ABAB + 41 41 113 114 -0.0539172540 ABAB + 28 0 44 0 -0.0457227211 AA + 41 0 118 0 -0.0456528766 AA + 24 0 47 0 -0.0450058228 AA + 41 0 113 0 0.0437487408 AA + 38 0 114 0 0.0415218438 AA + 39 0 114 0 0.0387864790 AA + 27 0 46 0 -0.0381881554 AA + 27 0 48 0 -0.0381621480 AA + 24 0 45 0 -0.0376807218 AA + Total CCSD gradient is -0.102900356252815. + First-order density matrix is being calculated (Symmetry block 1, perturbation 9) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.5 seconds. + Calculation of the contributions of to dI(a,b)/dx required 60.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 15, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 18, 17) + @FORMDXIJ-I, Using CC response density for pair ( 19, 18) + @FORMDXIJ-I, Using CC response density for pair ( 23, 21) + @FORMDXIJ-I, Using CC response density for pair ( 23, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 21) + @FORMDXIJ-I, Using CC response density for pair ( 24, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 21) + @FORMDXIJ-I, Using CC response density for pair ( 25, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 21) + @FORMDXIJ-I, Using CC response density for pair ( 26, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 25) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 312126.63/ 9920.55 seconds. +--executable xsdcc finished with status 0 in 9920.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.61/ 4.52 seconds. +--executable xanti finished with status 0 in 4.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 143.01/ 4.96 seconds. +--executable xbcktrn finished with status 0 in 4.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x -0.0029181452 + FE#1 y -0.0511224538 + C #2 x -0.0040851565 + C #2 y -0.0064695775 + C #3 x 0.0018295789 + C #3 y -0.0174098230 + C #3 z -0.0050459888 + C #4 x 0.0025012941 + C #4 y 0.0977914675 + O #5 x 0.0030306275 + O #5 y -0.0000486651 + O #6 x -0.0003580648 + O #6 y 0.0034387484 + O #6 z -0.0103181112 + O #7 x -0.0000001339 + O #7 y -0.0261796965 + + + FE#1 -0.0029181452 -0.0511224538 0.0000000000 + C #2 -0.0040851565 -0.0064695775 0.0000000000 + C #3 1 0.0009147894 -0.0087049115 -0.0025229944 + C #3 2 0.0009147894 -0.0087049115 0.0025229944 + C #4 0.0025012941 0.0977914675 0.0000000000 + O #5 0.0030306275 -0.0000486651 0.0000000000 + O #6 1 -0.0001790324 0.0017193742 -0.0051590556 + O #6 2 -0.0001790324 0.0017193742 0.0051590556 + O #7 -0.0000001339 -0.0261796965 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.14 seconds. + contribution to Hessian + -0.0029181452 -0.0511224538 -0.0040851565 + -0.0064695775 0.0018295789 -0.0174098230 + -0.0050459888 0.0025012941 0.0977914675 + 0.0030306275 -0.0000486651 -0.0003580648 + 0.0034387484 -0.0103181112 -0.0000001339 + -0.0261796965 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.10/ 52.54 seconds. +--executable xvdint finished with status 0 in 52.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3830992 AO integral derivatives were read from file DIIII. + Transformation of first index required 6.6 seconds. + Transformation of remaining indices required 64.0 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2176933 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.7 seconds. + Transformation of remaining indices required 31.1 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4162502 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 8.0 seconds. + Transformation of remaining indices required 92.3 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 10) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 10) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.52758292E-01. + Largest element of DIIS residual : 0.52758292E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.35802370E-01. + Largest element of DIIS residual : 0.68542865E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.71752077E-02. + Largest element of DIIS residual : -0.49995081E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.33917348E-02. + Largest element of DIIS residual : 0.26462511E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.25211422E-02. + Largest element of DIIS residual : 0.14375591E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.13447194E-02. + Largest element of DIIS residual : -0.75159948E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.57347055E-03. + Largest element of DIIS residual : 0.44363250E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.31903470E-03. + Largest element of DIIS residual : 0.24840741E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.20012505E-03. + Largest element of DIIS residual : 0.12607859E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.10558115E-03. + Largest element of DIIS residual : 0.80814855E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.57642295E-04. + Largest element of DIIS residual : 0.40227578E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.32533572E-04. + Largest element of DIIS residual : 0.28656543E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.19970904E-04. + Largest element of DIIS residual : 0.19497531E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.13341746E-04. + Largest element of DIIS residual : 0.99655416E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.73397100E-05. + Largest element of DIIS residual : 0.54399705E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.44815577E-05. + Largest element of DIIS residual : 0.34531587E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.24612970E-05. + Largest element of DIIS residual : 0.22814774E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.17776428E-05. + Largest element of DIIS residual : 0.16267519E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.12150515E-05. + Largest element of DIIS residual : 0.83653641E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.73077014E-06. + Largest element of DIIS residual : 0.50373031E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.41293457E-06. + Largest element of DIIS residual : 0.37579339E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.23128025E-06. + Largest element of DIIS residual : -0.14116387E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.15831335E-06. + Largest element of DIIS residual : 0.10694068E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.75923936E-07. + Largest element of DIIS residual : -0.42403250E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.57758353E-07. + Largest element of DIIS residual : 0.26317437E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.17664399E-07. + Largest element of DIIS residual : 0.18255379E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.15779171E-07. + Largest element of DIIS residual : 0.16105307E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.10953251E-07. + Largest element of DIIS residual : 0.97298387E-08. + Perturbed amplitude equations converged in 28 iterations. + Dominant contributions to perturbed wavefunction: + 35 0 111 0 -0.0645724244 AA + 21 0 44 0 -0.0645724244 AA + 39 0 115 0 0.0466572432 AA + 25 0 48 0 0.0466572431 AA + 21 0 45 0 0.0462919006 AA + 35 0 112 0 0.0462919006 AA + 20 0 49 0 0.0458092572 AA + 20 0 50 0 -0.0447222974 AA + 26 0 49 0 -0.0424392475 AA + 19 0 49 0 0.0415753830 AA + 21 0 48 0 -0.0368539380 AA + 35 0 115 0 -0.0368539380 AA + 25 0 45 0 -0.0366330557 AA + 39 0 112 0 -0.0366330557 AA + 26 0 50 0 0.0364815924 AA + 27 0 47 0 0.0323622421 AA + 40 0 114 0 0.0323622421 AA + 19 0 50 0 -0.0270022132 AA + 20 0 55 0 0.0267149398 AA + 20 0 53 0 -0.0264829681 AA + Total CCSD gradient is -0.084042188054972. + norm of converged amps 0.63113479392003036 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 14 15 + 1 1 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 22 25 + 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 8 11 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 194601.25 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.53590246E-01. + Largest element of DIIS residual : 0.53590246E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.36535888E-01. + Largest element of DIIS residual : 0.60939601E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.56919315E-02. + Largest element of DIIS residual : 0.40534218E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.28395776E-02. + Largest element of DIIS residual : 0.25478962E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.19153457E-02. + Largest element of DIIS residual : 0.13312685E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.10977071E-02. + Largest element of DIIS residual : -0.64700789E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.51764073E-03. + Largest element of DIIS residual : 0.40998028E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.26993996E-03. + Largest element of DIIS residual : 0.20646880E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.18740826E-03. + Largest element of DIIS residual : 0.11586966E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.10099238E-03. + Largest element of DIIS residual : 0.80564350E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.56905274E-04. + Largest element of DIIS residual : 0.36161581E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.31460696E-04. + Largest element of DIIS residual : 0.23725604E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.14679253E-04. + Largest element of DIIS residual : -0.12474603E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.11547275E-04. + Largest element of DIIS residual : 0.99503334E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.62950866E-05. + Largest element of DIIS residual : 0.50391217E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.42116420E-05. + Largest element of DIIS residual : 0.31663557E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.24470487E-05. + Largest element of DIIS residual : 0.22601748E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.18225197E-05. + Largest element of DIIS residual : 0.17479866E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.13304537E-05. + Largest element of DIIS residual : 0.10234261E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.81858890E-06. + Largest element of DIIS residual : 0.60644753E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.46348835E-06. + Largest element of DIIS residual : 0.36636299E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.26593997E-06. + Largest element of DIIS residual : -0.19814114E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.15894106E-06. + Largest element of DIIS residual : 0.15743280E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.10658160E-06. + Largest element of DIIS residual : 0.83871212E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.76554394E-07. + Largest element of DIIS residual : 0.51327896E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.42520530E-07. + Largest element of DIIS residual : 0.35157161E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.28024168E-07. + Largest element of DIIS residual : 0.30585729E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.23532045E-07. + Largest element of DIIS residual : 0.21609305E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.16441194E-07. + Largest element of DIIS residual : 0.11864104E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.96165184E-08. + Largest element of DIIS residual : 0.64863769E-08. + Perturbed Lambda equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 19 0 49 0 0.0451286713 AA + 20 0 49 0 0.0370327593 AA + 20 0 50 0 -0.0365975473 AA + 26 0 49 0 -0.0345454717 AA + 35 0 111 0 -0.0315282855 AA + 21 0 44 0 -0.0315282855 AA + 26 0 50 0 0.0244568288 AA + 19 0 50 0 -0.0242862351 AA + 19 0 55 0 0.0238654736 AA + 20 0 53 0 -0.0236688671 AA + 39 0 112 0 -0.0230629061 AA + 25 0 45 0 -0.0230629061 AA + 39 39 115 115 -0.0217462519 ABAB + 25 25 48 48 -0.0217462519 ABAB + 21 0 45 0 0.0201415749 AA + 35 0 112 0 0.0201415749 AA + 20 0 54 0 -0.0198039794 AA + 21 19 48 49 -0.0195949937 ABAB + 19 21 49 48 -0.0195949937 ABAB + 35 19 115 49 -0.0195949937 ABAB + Total CCSD gradient is -0.094644844448640. + First-order density matrix is being calculated (Symmetry block 1, perturbation 10) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.4 seconds. + Calculation of the contributions of to dI(a,b)/dx required 60.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 16, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 25, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 11, 7) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000001546593 -0.00000000000052 -0.00000000396497 + 0.00000022120554 -0.00000000000000 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.6033822047 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000004 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 207923.82/ 6608.32 seconds. +--executable xsdcc finished with status 0 in 6608.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.01/ 4.48 seconds. +--executable xanti finished with status 0 in 4.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 141.04/ 4.91 seconds. +--executable xbcktrn finished with status 0 in 4.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0147653605 + FE#1 y -0.0000000000 + C #2 x -0.0596385132 + C #2 y 0.0000000000 + C #3 x 0.0030331164 + C #3 y -0.0016378368 + C #3 z 0.0028368165 + C #4 x 0.0015165582 + C #4 y 0.0016378368 + O #5 x 0.0406507709 + O #5 y -0.0000000000 + O #6 x -0.0002181952 + O #6 y 0.0024693194 + O #6 z -0.0042769867 + O #7 x -0.0001090976 + O #7 y -0.0024693194 + + + FE#1 0.0147653605 -0.0000000000 0.0000000000 + C #2 -0.0596385132 0.0000000000 0.0000000000 + C #3 1 0.0015165582 -0.0008189184 0.0014184082 + C #3 2 0.0015165582 -0.0008189184 -0.0014184082 + C #4 0.0015165582 0.0016378368 0.0000000000 + O #5 0.0406507709 -0.0000000000 0.0000000000 + O #6 1 -0.0001090976 0.0012346597 -0.0021384934 + O #6 2 -0.0001090976 0.0012346597 0.0021384934 + O #7 -0.0001090976 -0.0024693194 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.99 seconds. + contribution to Hessian + 0.0147653605 -0.0000000000 -0.0596385132 + 0.0000000000 0.0030331164 -0.0016378368 + 0.0028368165 0.0015165582 0.0016378368 + 0.0406507709 -0.0000000000 -0.0002181952 + 0.0024693194 -0.0042769867 -0.0001090976 + -0.0024693194 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.95/ 52.54 seconds. +--executable xvdint finished with status 0 in 52.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3796997 AO integral derivatives were read from file DIIII. + Transformation of first index required 6.5 seconds. + Transformation of remaining indices required 65.5 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2156194 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.7 seconds. + Transformation of remaining indices required 31.6 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4099054 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 7.8 seconds. + Transformation of remaining indices required 93.4 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 11) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 11) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 152.8 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12156729E-01. + Largest element of DIIS residual : -0.12156729E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.67234922E-02. + Largest element of DIIS residual : -0.38600540E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.27726577E-02. + Largest element of DIIS residual : -0.20672656E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14364533E-02. + Largest element of DIIS residual : -0.93349148E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.10878446E-02. + Largest element of DIIS residual : -0.70564062E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.65421023E-03. + Largest element of DIIS residual : -0.42041973E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.64820876E-03. + Largest element of DIIS residual : -0.47839843E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.52525027E-03. + Largest element of DIIS residual : -0.42147917E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.43438434E-03. + Largest element of DIIS residual : -0.32307606E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.39397999E-03. + Largest element of DIIS residual : -0.34098657E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.24478965E-03. + Largest element of DIIS residual : -0.12078621E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.22100402E-03. + Largest element of DIIS residual : -0.10057000E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.82828908E-04. + Largest element of DIIS residual : 0.37416130E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.67135480E-04. + Largest element of DIIS residual : 0.25265759E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.29103443E-04. + Largest element of DIIS residual : -0.14227801E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.16238302E-04. + Largest element of DIIS residual : 0.12723420E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.15013103E-04. + Largest element of DIIS residual : -0.87573929E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.10688767E-04. + Largest element of DIIS residual : 0.76689087E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.87429598E-05. + Largest element of DIIS residual : 0.78748469E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.61543316E-05. + Largest element of DIIS residual : 0.50064946E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.55949512E-05. + Largest element of DIIS residual : 0.35884455E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.20481014E-05. + Largest element of DIIS residual : 0.14109625E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.14638054E-05. + Largest element of DIIS residual : 0.73616674E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.62958768E-06. + Largest element of DIIS residual : 0.44973992E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.37352036E-06. + Largest element of DIIS residual : 0.30899304E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.25677478E-06. + Largest element of DIIS residual : 0.20036992E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.15218586E-06. + Largest element of DIIS residual : -0.14679921E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.14637641E-06. + Largest element of DIIS residual : 0.13735125E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.10073796E-06. + Largest element of DIIS residual : 0.81915356E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.10725057E-06. + Largest element of DIIS residual : 0.72305433E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.83814035E-07. + Largest element of DIIS residual : 0.55426858E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.56580064E-07. + Largest element of DIIS residual : 0.26766111E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.43490722E-07. + Largest element of DIIS residual : 0.29007598E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.14681125E-07. + Largest element of DIIS residual : 0.82683868E-08. + Perturbed amplitude equations converged in 34 iterations. + Dominant contributions to perturbed wavefunction: + 26 0 45 0 0.0211730626 AA + 25 0 42 0 -0.0211643683 AA + 25 0 50 0 -0.0192700283 AA + 23 0 44 0 0.0188834009 AA + 27 0 55 0 -0.0176521351 AA + 27 0 107 0 -0.0168122135 AA + 24 0 49 0 -0.0159883594 AA + 26 0 44 0 -0.0141238424 AA + 24 0 50 0 0.0125106581 AA + 25 0 46 0 -0.0120490244 AA + 27 0 91 0 0.0112748857 AA + 25 0 43 0 0.0109000175 AA + 27 0 53 0 0.0104226954 AA + 25 0 54 0 -0.0102201497 AA + 26 0 47 0 0.0100578985 AA + 23 0 45 0 -0.0100121711 AA + 21 0 50 0 0.0097359876 AA + 21 21 107 48 0.0086544681 ABAB + 21 21 48 107 0.0086544681 ABAB + 25 0 53 0 -0.0086336462 AA + Total CCSD gradient is -0.000000000711766. + norm of converged amps 0.24539688307874613 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 159776.87 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.13002425E-01. + Largest element of DIIS residual : -0.13002425E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.68505777E-02. + Largest element of DIIS residual : -0.33971488E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.34763822E-02. + Largest element of DIIS residual : -0.25757928E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14056073E-02. + Largest element of DIIS residual : -0.98318741E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.16698111E-02. + Largest element of DIIS residual : -0.13309700E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.12226972E-02. + Largest element of DIIS residual : -0.89937288E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11825266E-02. + Largest element of DIIS residual : -0.94264590E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.96645350E-03. + Largest element of DIIS residual : -0.74929156E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.75020399E-03. + Largest element of DIIS residual : -0.49390703E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.62211458E-03. + Largest element of DIIS residual : -0.46882997E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.28866994E-03. + Largest element of DIIS residual : -0.10949225E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.24058774E-03. + Largest element of DIIS residual : -0.10778172E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.76092045E-04. + Largest element of DIIS residual : 0.42400730E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.78439489E-04. + Largest element of DIIS residual : 0.24194487E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.43690667E-04. + Largest element of DIIS residual : -0.28257061E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.30525987E-04. + Largest element of DIIS residual : 0.13027738E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.26966184E-04. + Largest element of DIIS residual : -0.17842584E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.12990538E-04. + Largest element of DIIS residual : 0.82083279E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.12632086E-04. + Largest element of DIIS residual : 0.89508574E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.64546677E-05. + Largest element of DIIS residual : 0.54292080E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.60251628E-05. + Largest element of DIIS residual : 0.46393839E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.35225142E-05. + Largest element of DIIS residual : -0.20563190E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.17658887E-05. + Largest element of DIIS residual : 0.11199942E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.17239477E-05. + Largest element of DIIS residual : -0.13435607E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.70912572E-06. + Largest element of DIIS residual : -0.63896900E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.78680663E-06. + Largest element of DIIS residual : -0.70196502E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.49636416E-06. + Largest element of DIIS residual : -0.52518334E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.46463430E-06. + Largest element of DIIS residual : -0.35367408E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.44657698E-06. + Largest element of DIIS residual : -0.39424785E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.33229129E-06. + Largest element of DIIS residual : -0.21577123E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.31456054E-06. + Largest element of DIIS residual : -0.26043851E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.18441021E-06. + Largest element of DIIS residual : -0.14129341E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.15756335E-06. + Largest element of DIIS residual : -0.11256120E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.96489627E-07. + Largest element of DIIS residual : -0.85873109E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.49338531E-07. + Largest element of DIIS residual : 0.41975928E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.52456249E-07. + Largest element of DIIS residual : -0.41085062E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.28809499E-07. + Largest element of DIIS residual : 0.19106574E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.32308085E-07. + Largest element of DIIS residual : 0.20051613E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.19208647E-07. + Largest element of DIIS residual : -0.11708934E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.18995243E-07. + Largest element of DIIS residual : 0.93611468E-08. + Perturbed Lambda equations converged in 40 iterations. + Dominant contributions to perturbed wavefunction: + 26 0 45 0 0.0193293930 AA + 25 0 50 0 -0.0158293703 AA + 28 0 42 0 -0.0137305926 AA + 27 0 55 0 -0.0134372095 AA + 26 0 48 0 -0.0124057997 AA + 27 0 107 0 -0.0122152610 AA + 25 0 42 0 -0.0120141958 AA + 23 0 44 0 0.0119608121 AA + 25 0 49 0 0.0117184792 AA + 26 0 44 0 -0.0110987303 AA + 21 21 107 48 0.0096228340 ABAB + 21 21 48 107 0.0096228340 ABAB + 24 0 50 0 0.0093499244 AA + 24 0 49 0 -0.0091661361 AA + 27 0 49 0 -0.0088558113 AA + 27 0 53 0 0.0087553708 AA + 26 0 47 0 0.0087320490 AA + 20 0 48 0 -0.0086758028 AA + 26 21 48 44 0.0084905028 ABAB + 21 26 44 48 0.0084905028 ABAB + Total CCSD gradient is -0.000000000617056. + First-order density matrix is being calculated (Symmetry block 1, perturbation 11) + There are 1242 special pairs. + Calculation of 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000028 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0271150378 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 176104.91/ 5629.46 seconds. +--executable xsdcc finished with status 0 in 5629.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.47/ 4.50 seconds. +--executable xanti finished with status 0 in 4.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 143.70/ 5.07 seconds. +--executable xbcktrn finished with status 0 in 5.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y -0.0056229832 + C #2 x -0.0000000000 + C #2 y -0.0271761365 + C #3 x -0.0000577428 + C #3 y 0.0001216279 + C #3 z 0.0001354575 + C #4 x 0.0000577429 + C #4 y -0.0000564956 + O #5 x -0.0000000001 + O #5 y 0.0320410196 + O #6 x 0.0000675929 + O #6 y 0.0002161360 + O #6 z -0.0004258117 + O #7 x -0.0000675929 + O #7 y 0.0004768318 + + + FE#1 0.0000000000 -0.0056229832 0.0000000000 + C #2 -0.0000000000 -0.0271761365 0.0000000000 + C #3 1 -0.0000288714 0.0000608140 0.0000677287 + C #3 2 -0.0000288714 0.0000608140 -0.0000677287 + C #4 0.0000577429 -0.0000564956 0.0000000000 + O #5 -0.0000000001 0.0320410196 0.0000000000 + O #6 1 0.0000337964 0.0001080680 -0.0002129058 + O #6 2 0.0000337964 0.0001080680 0.0002129058 + O #7 -0.0000675929 0.0004768318 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.86 seconds. + contribution to Hessian + 0.0000000000 -0.0056229832 -0.0000000000 + -0.0271761365 -0.0000577428 0.0001216279 + 0.0001354575 0.0000577429 -0.0000564956 + -0.0000000001 0.0320410196 0.0000675929 + 0.0002161360 -0.0004258117 -0.0000675929 + 0.0004768318 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.82/ 52.70 seconds. +--executable xvdint finished with status 0 in 52.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 5621463 AO integral derivatives were read from file DIIII. + Transformation of first index required 9.0 seconds. + Transformation of remaining indices required 65.9 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4276446 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 5.1 seconds. + Transformation of remaining indices required 31.7 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 8123226 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 15.2 seconds. + Transformation of remaining indices required 96.9 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 12) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 12) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 148.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.20594488E-01. + Largest element of DIIS residual : -0.20594488E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.12043515E-01. + Largest element of DIIS residual : 0.40798268E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.54161949E-02. + Largest element of DIIS residual : -0.29658347E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.14234600E-02. + Largest element of DIIS residual : 0.10729876E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.21708994E-02. + Largest element of DIIS residual : -0.13023088E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.12930427E-02. + Largest element of DIIS residual : -0.74336950E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11108512E-02. + Largest element of DIIS residual : -0.68520185E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.90087764E-03. + Largest element of DIIS residual : -0.71299399E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.63013234E-03. + Largest element of DIIS residual : -0.40963015E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.57638059E-03. + Largest element of DIIS residual : -0.42274832E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.35021455E-03. + Largest element of DIIS residual : -0.18487508E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.29075619E-03. + Largest element of DIIS residual : -0.13747511E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.12810300E-03. + Largest element of DIIS residual : -0.84890067E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.10479183E-03. + Largest element of DIIS residual : -0.43430156E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.79497351E-04. + Largest element of DIIS residual : -0.56436561E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.47476518E-04. + Largest element of DIIS residual : -0.30601157E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.48126634E-04. + Largest element of DIIS residual : -0.39233273E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.35797962E-04. + Largest element of DIIS residual : -0.26903445E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.34070567E-04. + Largest element of DIIS residual : -0.24831157E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.24423214E-04. + Largest element of DIIS residual : -0.20630536E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.20930221E-04. + Largest element of DIIS residual : -0.16361186E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.18861605E-04. + Largest element of DIIS residual : -0.16018271E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.12202364E-04. + Largest element of DIIS residual : -0.11656399E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11871618E-04. + Largest element of DIIS residual : -0.10949110E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.87240870E-05. + Largest element of DIIS residual : -0.70388775E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.74966256E-05. + Largest element of DIIS residual : -0.53322271E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.55452642E-05. + Largest element of DIIS residual : -0.41594672E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.42209766E-05. + Largest element of DIIS residual : -0.18072711E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.26878308E-05. + Largest element of DIIS residual : -0.20041934E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.14607115E-05. + Largest element of DIIS residual : -0.11340665E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.12114098E-05. + Largest element of DIIS residual : -0.94957094E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.71312314E-06. + Largest element of DIIS residual : -0.59511739E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.51932605E-06. + Largest element of DIIS residual : -0.43430322E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.38426639E-06. + Largest element of DIIS residual : -0.35515419E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.29514164E-06. + Largest element of DIIS residual : -0.20925406E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.24375523E-06. + Largest element of DIIS residual : -0.22043444E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.18401414E-06. + Largest element of DIIS residual : -0.15381972E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.15584414E-06. + Largest element of DIIS residual : -0.14163738E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.12654748E-06. + Largest element of DIIS residual : -0.11393835E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.10641596E-06. + Largest element of DIIS residual : -0.91409661E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.87777360E-07. + Largest element of DIIS residual : -0.74796269E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.62334531E-07. + Largest element of DIIS residual : -0.44154699E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.48451030E-07. + Largest element of DIIS residual : -0.33208332E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.28841491E-07. + Largest element of DIIS residual : -0.21012868E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.21571263E-07. + Largest element of DIIS residual : -0.16980452E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.16038374E-07. + Largest element of DIIS residual : -0.11457716E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.10871113E-07. + Largest element of DIIS residual : -0.86236868E-08. + Perturbed amplitude equations converged in 47 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 113 0 -0.0189697496 AA + 23 0 44 0 -0.0165530612 AA + 41 0 114 0 0.0162457540 AA + 40 0 153 0 -0.0155837627 AA + 25 0 42 0 -0.0153483406 AA + 25 0 50 0 -0.0152330829 AA + 28 0 47 0 -0.0142378108 AA + 40 0 142 0 0.0140541209 AA + 28 0 45 0 -0.0136247388 AA + 40 0 114 0 -0.0125501630 AA + 24 0 49 0 0.0124007028 AA + 24 0 50 0 -0.0118437893 AA + 26 0 44 0 0.0116374439 AA + 25 0 53 0 -0.0110760501 AA + 37 0 111 0 0.0107199380 AA + 28 0 42 0 -0.0102904182 AA + 25 0 49 0 0.0102070082 AA + 27 0 47 0 -0.0101241542 AA + 38 0 112 0 0.0098881964 AA + 25 0 46 0 -0.0098240101 AA + Total CCSD gradient is -0.001338876624210. + norm of converged amps 0.30647433795091578 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 160164.83 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.22118580E-01. + Largest element of DIIS residual : -0.22118580E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.13822904E-01. + Largest element of DIIS residual : 0.40090398E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.49804831E-02. + Largest element of DIIS residual : -0.25677394E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.21086770E-02. + Largest element of DIIS residual : 0.18104451E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.19277146E-02. + Largest element of DIIS residual : -0.12459894E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.16138981E-02. + Largest element of DIIS residual : -0.12614035E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.10556287E-02. + Largest element of DIIS residual : -0.79880378E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.98346518E-03. + Largest element of DIIS residual : -0.83406111E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.71482967E-03. + Largest element of DIIS residual : -0.52939848E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.60015603E-03. + Largest element of DIIS residual : -0.45335105E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.38797946E-03. + Largest element of DIIS residual : -0.24270985E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.25766390E-03. + Largest element of DIIS residual : -0.15201413E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.16508232E-03. + Largest element of DIIS residual : -0.12682688E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.80165667E-04. + Largest element of DIIS residual : -0.66530968E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.86362570E-04. + Largest element of DIIS residual : -0.70893979E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.56286126E-04. + Largest element of DIIS residual : -0.44682214E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.56824459E-04. + Largest element of DIIS residual : -0.44472496E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.42878999E-04. + Largest element of DIIS residual : -0.32202667E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.36773569E-04. + Largest element of DIIS residual : -0.20479180E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.26691471E-04. + Largest element of DIIS residual : -0.17571390E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.13527828E-04. + Largest element of DIIS residual : -0.88322264E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.11309910E-04. + Largest element of DIIS residual : -0.74715021E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.47644237E-05. + Largest element of DIIS residual : 0.43406167E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.46427392E-05. + Largest element of DIIS residual : 0.36972086E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.28824024E-05. + Largest element of DIIS residual : -0.31889472E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.29782576E-05. + Largest element of DIIS residual : -0.19798926E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.28284932E-05. + Largest element of DIIS residual : -0.27341116E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.21698307E-05. + Largest element of DIIS residual : -0.16746239E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.19861548E-05. + Largest element of DIIS residual : -0.17359553E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.13260213E-05. + Largest element of DIIS residual : -0.11604849E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.11326158E-05. + Largest element of DIIS residual : -0.83413516E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.70076096E-06. + Largest element of DIIS residual : -0.61437791E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.41496485E-06. + Largest element of DIIS residual : 0.30748408E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.37723247E-06. + Largest element of DIIS residual : -0.31033209E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.24607533E-06. + Largest element of DIIS residual : -0.18347143E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.23217489E-06. + Largest element of DIIS residual : -0.19842099E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.17352391E-06. + Largest element of DIIS residual : -0.15640205E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.16082008E-06. + Largest element of DIIS residual : -0.13074927E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.14241324E-06. + Largest element of DIIS residual : -0.13135147E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.11020244E-06. + Largest element of DIIS residual : -0.96781060E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.10479757E-06. + Largest element of DIIS residual : -0.90193607E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.78568075E-07. + Largest element of DIIS residual : -0.62194853E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.67202466E-07. + Largest element of DIIS residual : -0.52430253E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.48732009E-07. + Largest element of DIIS residual : -0.39028650E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.35353322E-07. + Largest element of DIIS residual : -0.24576596E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.28464940E-07. + Largest element of DIIS residual : -0.23529409E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.16957484E-07. + Largest element of DIIS residual : -0.13278638E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.15406584E-07. + Largest element of DIIS residual : -0.13434726E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.11990079E-07. + Largest element of DIIS residual : -0.10953554E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.11532759E-07. + Largest element of DIIS residual : -0.97315780E-08. + Perturbed Lambda equations converged in 50 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 114 0 0.0138322673 AA + 25 0 50 0 -0.0126790251 AA + 40 0 153 0 -0.0121923002 AA + 28 0 42 0 -0.0115108569 AA + 38 0 113 0 -0.0106666775 AA + 25 0 42 0 -0.0106529310 AA + 41 0 112 0 0.0105963739 AA + 24 0 50 0 -0.0104148336 AA + 25 0 49 0 0.0102229516 AA + 23 0 44 0 -0.0101449431 AA + 40 0 142 0 0.0099522771 AA + 26 0 44 0 0.0099160438 AA + 27 0 49 0 0.0097710515 AA + 38 36 114 113 -0.0095399268 ABAB + 36 38 113 114 -0.0095399268 ABAB + 38 37 113 113 0.0094490602 ABAB + 37 38 113 113 0.0094490602 ABAB + 38 0 112 0 0.0093003414 AA + 38 36 113 114 -0.0092496754 ABAB + 36 38 114 113 -0.0092496754 ABAB + Total CCSD gradient is -0.002026041417178. + First-order density matrix is being calculated (Symmetry block 1, perturbation 12) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 60.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.1776249767 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.1281705595 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 180529.78/ 5804.85 seconds. +--executable xsdcc finished with status 0 in 5804.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.48/ 4.98 seconds. +--executable xanti finished with status 0 in 5.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 144.35/ 4.99 seconds. +--executable xbcktrn finished with status 0 in 5.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x -0.0071987301 + FE#1 y 0.0030482926 + C #2 x -0.0006889975 + C #2 y -0.0011704685 + C #3 x -0.0530504017 + C #3 y -0.0017700691 + C #3 z 0.0017970783 + C #4 x -0.0003661148 + C #4 y -0.0010949544 + O #5 x 0.0002382944 + O #5 y 0.0000151637 + O #6 x 0.0612542382 + O #6 y 0.0006947657 + O #6 z -0.0016578292 + O #7 x -0.0001882884 + O #7 y 0.0002772701 + + + FE#1 -0.0071987301 0.0030482926 0.0000000000 + C #2 -0.0006889975 -0.0011704685 0.0000000000 + C #3 1 -0.0265252008 -0.0008850345 0.0008985391 + C #3 2 -0.0265252008 -0.0008850345 -0.0008985391 + C #4 -0.0003661148 -0.0010949544 0.0000000000 + O #5 0.0002382944 0.0000151637 0.0000000000 + O #6 1 0.0306271191 0.0003473828 -0.0008289146 + O #6 2 0.0306271191 0.0003473828 0.0008289146 + O #7 -0.0001882884 0.0002772701 0.0000000000 + + + Evaluation of 2e integral derivatives required 94.79 seconds. + contribution to Hessian + -0.0071987301 0.0030482926 -0.0006889975 + -0.0011704685 -0.0530504017 -0.0017700691 + 0.0017970783 -0.0003661148 -0.0010949544 + 0.0002382944 0.0000151637 0.0612542382 + 0.0006947657 -0.0016578292 -0.0001882884 + 0.0002772701 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.74/ 53.09 seconds. +--executable xvdint finished with status 0 in 53.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 5687122 AO integral derivatives were read from file DIIII. + Transformation of first index required 9.1 seconds. + Transformation of remaining indices required 64.0 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4321621 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 5.1 seconds. + Transformation of remaining indices required 30.7 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 8237756 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 15.5 seconds. + Transformation of remaining indices required 92.3 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 13) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 13) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 150.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.72689196E-01. + Largest element of DIIS residual : 0.72689196E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.72527865E-01. + Largest element of DIIS residual : 0.20110411E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.17855050E-01. + Largest element of DIIS residual : -0.19073571E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.10352258E-01. + Largest element of DIIS residual : 0.50106205E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.58254838E-02. + Largest element of DIIS residual : -0.21146995E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.21276319E-02. + Largest element of DIIS residual : 0.23158405E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.14787491E-02. + Largest element of DIIS residual : 0.14375384E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.16053642E-02. + Largest element of DIIS residual : 0.14917076E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.12755333E-02. + Largest element of DIIS residual : 0.96687114E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.10577293E-02. + Largest element of DIIS residual : 0.77281160E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.70539421E-03. + Largest element of DIIS residual : 0.36740313E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.43874110E-03. + Largest element of DIIS residual : -0.13507707E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.17308989E-03. + Largest element of DIIS residual : -0.97511930E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.90861990E-04. + Largest element of DIIS residual : -0.79041352E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.69411096E-04. + Largest element of DIIS residual : -0.68363979E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.60745470E-04. + Largest element of DIIS residual : -0.55843240E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.56716321E-04. + Largest element of DIIS residual : -0.52544873E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.47006047E-04. + Largest element of DIIS residual : -0.40874220E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.41981128E-04. + Largest element of DIIS residual : -0.33623726E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.27178484E-04. + Largest element of DIIS residual : -0.17392226E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.18317337E-04. + Largest element of DIIS residual : -0.12387188E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.11309925E-04. + Largest element of DIIS residual : -0.57123301E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.54960422E-05. + Largest element of DIIS residual : -0.44966360E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.30809245E-05. + Largest element of DIIS residual : -0.23687276E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.23001712E-05. + Largest element of DIIS residual : 0.21783155E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.16948210E-05. + Largest element of DIIS residual : -0.12855730E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.15091413E-05. + Largest element of DIIS residual : 0.14689203E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.12697487E-05. + Largest element of DIIS residual : -0.10357590E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.11355108E-05. + Largest element of DIIS residual : -0.10371329E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.86083362E-06. + Largest element of DIIS residual : -0.72758502E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.71067296E-06. + Largest element of DIIS residual : -0.52291314E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.46930409E-06. + Largest element of DIIS residual : -0.33243802E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.24879918E-06. + Largest element of DIIS residual : -0.16043606E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.17023186E-06. + Largest element of DIIS residual : -0.11363738E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.94013643E-07. + Largest element of DIIS residual : -0.59119702E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.81999641E-07. + Largest element of DIIS residual : -0.64085543E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.61558027E-07. + Largest element of DIIS residual : -0.53690198E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.55667445E-07. + Largest element of DIIS residual : -0.42117920E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.48996101E-07. + Largest element of DIIS residual : -0.44512091E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.35353085E-07. + Largest element of DIIS residual : -0.33544265E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.34868013E-07. + Largest element of DIIS residual : -0.28865085E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.24309867E-07. + Largest element of DIIS residual : -0.18897640E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.20276690E-07. + Largest element of DIIS residual : -0.13932450E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.14427553E-07. + Largest element of DIIS residual : -0.94183677E-08. + Perturbed amplitude equations converged in 44 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 0.1876394370 AA + 41 0 114 0 -0.1652875181 AA + 28 0 45 0 0.1366909996 AA + 41 0 112 0 -0.1224404271 AA + 28 0 48 0 -0.0498032355 AA + 28 0 56 0 -0.0482342346 AA + 41 0 115 0 0.0452042249 AA + 21 0 49 0 -0.0426239217 AA + 41 0 118 0 0.0424836050 AA + 21 0 50 0 0.0423478164 AA + 38 0 112 0 -0.0406988628 AA + 24 0 47 0 0.0373501831 AA + 38 0 111 0 0.0354911191 AA + 26 0 45 0 -0.0345784548 AA + 24 0 44 0 0.0344237309 AA + 27 0 50 0 0.0337335586 AA + 27 0 42 0 0.0334885469 AA + 25 0 45 0 0.0334792413 AA + 27 0 49 0 -0.0326441641 AA + 21 0 42 0 0.0314417038 AA + Total CCSD gradient is -0.074592082255716. + norm of converged amps 0.55005147822849698 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 14 15 + 1 1 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 22 is mixed with 3 degenerate partners by the perturbation. + 23 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 23 is mixed with 5 degenerate partners by the perturbation. + 21 22 24 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 24 is mixed with 3 degenerate partners by the perturbation. + 22 23 26 + 1 1 1 + @GTSPECIN-I, Orbital 25 is mixed with 3 degenerate partners by the perturbation. + 22 23 26 + 1 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 3 degenerate partners by the perturbation. + 23 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 10 11 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 8 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 38 is mixed with 3 degenerate partners by the perturbation. + 7 9 11 + 2 2 2 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 9 10 + 2 2 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 267959.32 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.62327511E-01. + Largest element of DIIS residual : 0.62327511E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.42938536E-01. + Largest element of DIIS residual : 0.15712424E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.13276065E-01. + Largest element of DIIS residual : -0.13669938E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.73437622E-02. + Largest element of DIIS residual : 0.42017865E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.45555988E-02. + Largest element of DIIS residual : -0.25036744E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.17997122E-02. + Largest element of DIIS residual : 0.14439623E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.14042411E-02. + Largest element of DIIS residual : 0.12548822E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.12509084E-02. + Largest element of DIIS residual : 0.12117612E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.10072437E-02. + Largest element of DIIS residual : 0.77994445E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.83793550E-03. + Largest element of DIIS residual : 0.66297108E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.53775717E-03. + Largest element of DIIS residual : 0.25763179E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.35575100E-03. + Largest element of DIIS residual : 0.14114911E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.12123170E-03. + Largest element of DIIS residual : -0.11770623E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.97135203E-04. + Largest element of DIIS residual : -0.89177055E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.54855010E-04. + Largest element of DIIS residual : 0.37887300E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.35271378E-04. + Largest element of DIIS residual : 0.34440227E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.30348907E-04. + Largest element of DIIS residual : 0.29084045E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.28654189E-04. + Largest element of DIIS residual : 0.28053419E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.24649839E-04. + Largest element of DIIS residual : 0.19959309E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.21600828E-04. + Largest element of DIIS residual : 0.17507211E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.15825094E-04. + Largest element of DIIS residual : 0.13477204E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.12518841E-04. + Largest element of DIIS residual : 0.77988047E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.86109661E-05. + Largest element of DIIS residual : 0.59811531E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.49004875E-05. + Largest element of DIIS residual : 0.32746102E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.41358773E-05. + Largest element of DIIS residual : 0.34731782E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.25777877E-05. + Largest element of DIIS residual : 0.23137669E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.24623647E-05. + Largest element of DIIS residual : 0.21966715E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.22141351E-05. + Largest element of DIIS residual : 0.21362255E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.18742184E-05. + Largest element of DIIS residual : 0.17277459E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.18131137E-05. + Largest element of DIIS residual : 0.17139392E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.14258918E-05. + Largest element of DIIS residual : 0.11882631E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.13146217E-05. + Largest element of DIIS residual : 0.10559967E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.92812503E-06. + Largest element of DIIS residual : 0.67122119E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.66807284E-06. + Largest element of DIIS residual : 0.34013210E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.45322075E-06. + Largest element of DIIS residual : 0.30782729E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.21993976E-06. + Largest element of DIIS residual : 0.12880424E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.19773460E-06. + Largest element of DIIS residual : 0.16355799E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.10507121E-06. + Largest element of DIIS residual : 0.92307469E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.11786870E-06. + Largest element of DIIS residual : 0.90243999E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.96845237E-07. + Largest element of DIIS residual : 0.91415494E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.89591098E-07. + Largest element of DIIS residual : 0.65948931E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.85257548E-07. + Largest element of DIIS residual : 0.72269473E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.61339422E-07. + Largest element of DIIS residual : 0.48582386E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.56281803E-07. + Largest element of DIIS residual : 0.43371411E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.28470694E-07. + Largest element of DIIS residual : 0.21661382E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.19174089E-07. + Largest element of DIIS residual : 0.12150678E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.13816853E-07. + Largest element of DIIS residual : 0.10467867E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.63257389E-08. + Largest element of DIIS residual : 0.46906593E-08. + Perturbed Lambda equations converged in 48 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 0.1296933206 AA + 41 0 114 0 -0.1267792877 AA + 41 0 112 0 -0.1013524860 AA + 28 0 45 0 0.0875283542 AA + 21 0 49 0 -0.0410154496 AA + 41 0 115 0 0.0379322573 AA + 21 0 50 0 0.0356058178 AA + 27 0 42 0 0.0336440790 AA + 28 0 48 0 -0.0336031025 AA + 41 0 118 0 0.0317977418 AA + 24 0 47 0 0.0315912270 AA + 28 0 56 0 -0.0313201815 AA + 27 0 50 0 0.0285312881 AA + 38 0 112 0 -0.0236167576 AA + 27 0 49 0 -0.0233263734 AA + 25 0 47 0 0.0229392144 AA + 40 0 112 0 -0.0223724295 AA + 21 0 42 0 0.0222148553 AA + 35 0 113 0 0.0218907947 AA + 24 0 44 0 0.0218650000 AA + Total CCSD gradient is -0.087065186765603. + First-order density matrix is being calculated (Symmetry block 1, perturbation 13) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.7 seconds. + Calculation of the contributions of to dI(a,b)/dx required 59.7 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 15, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 19, 18) + @FORMDXIJ-I, Using CC response density for pair ( 23, 21) + @FORMDXIJ-I, Using CC response density for pair ( 23, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 22) + @FORMDXIJ-I, Using CC response density for pair ( 25, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 25) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 7) + @FORMDXIJ-I, 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.0664316072 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 1.3961922356 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 287712.75/ 9152.26 seconds. +--executable xsdcc finished with status 0 in 9152.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.34/ 4.56 seconds. +--executable xanti finished with status 0 in 4.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 143.54/ 5.25 seconds. +--executable xbcktrn finished with status 0 in 5.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x -0.0005193061 + FE#1 y -0.0145516741 + C #2 x -0.0015501984 + C #2 y 0.0005016447 + C #3 x -0.0012475230 + C #3 y -0.0631451056 + C #3 z 0.0219356226 + C #4 x 0.0008097174 + C #4 y 0.0079913786 + O #5 x 0.0025556588 + O #5 y 0.0005475262 + O #6 x -0.0001409825 + O #6 y 0.0742873473 + O #6 z -0.0043247020 + O #7 x 0.0000926338 + O #7 y -0.0056311170 + + + FE#1 -0.0005193061 -0.0145516741 0.0000000000 + C #2 -0.0015501984 0.0005016447 0.0000000000 + C #3 1 -0.0006237615 -0.0315725528 0.0109678113 + C #3 2 -0.0006237615 -0.0315725528 -0.0109678113 + C #4 0.0008097174 0.0079913786 0.0000000000 + O #5 0.0025556588 0.0005475262 0.0000000000 + O #6 1 -0.0000704913 0.0371436736 -0.0021623510 + O #6 2 -0.0000704913 0.0371436736 0.0021623510 + O #7 0.0000926338 -0.0056311170 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.86 seconds. + contribution to Hessian + -0.0005193061 -0.0145516741 -0.0015501984 + 0.0005016447 -0.0012475230 -0.0631451056 + 0.0219356226 0.0008097174 0.0079913786 + 0.0025556588 0.0005475262 -0.0001409825 + 0.0742873473 -0.0043247020 0.0000926338 + -0.0056311170 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.82/ 52.78 seconds. +--executable xvdint finished with status 0 in 52.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 5685478 AO integral derivatives were read from file DIIII. + Transformation of first index required 9.2 seconds. + Transformation of remaining indices required 63.1 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4317837 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 5.1 seconds. + Transformation of remaining indices required 31.0 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 8229910 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 15.6 seconds. + Transformation of remaining indices required 94.6 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 14) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 14) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 155.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.96997905E-01. + Largest element of DIIS residual : 0.96997905E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.11190642E+00. + Largest element of DIIS residual : -0.23977163E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.23262311E-01. + Largest element of DIIS residual : 0.25091536E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.13122241E-01. + Largest element of DIIS residual : -0.78676476E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.74129933E-02. + Largest element of DIIS residual : 0.28612142E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.30431425E-02. + Largest element of DIIS residual : -0.31800940E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.16223588E-02. + Largest element of DIIS residual : -0.16549777E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.18841277E-02. + Largest element of DIIS residual : -0.16833241E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.14593147E-02. + Largest element of DIIS residual : -0.11768716E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.12217667E-02. + Largest element of DIIS residual : -0.91286538E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.89044084E-03. + Largest element of DIIS residual : -0.56731937E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.55496556E-03. + Largest element of DIIS residual : 0.25845936E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.27159723E-03. + Largest element of DIIS residual : 0.19900796E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.18943733E-03. + Largest element of DIIS residual : 0.16114003E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.15595346E-03. + Largest element of DIIS residual : 0.13574234E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.12136462E-03. + Largest element of DIIS residual : 0.11105873E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.10999465E-03. + Largest element of DIIS residual : 0.97736947E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.89595900E-04. + Largest element of DIIS residual : 0.74363640E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.73806082E-04. + Largest element of DIIS residual : 0.55461548E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.51752142E-04. + Largest element of DIIS residual : 0.35340434E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.32902197E-04. + Largest element of DIIS residual : 0.22516991E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.22391522E-04. + Largest element of DIIS residual : -0.16040293E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.13517314E-04. + Largest element of DIIS residual : -0.12086939E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11922679E-04. + Largest element of DIIS residual : -0.91846682E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.10394573E-04. + Largest element of DIIS residual : -0.89271683E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.66479650E-05. + Largest element of DIIS residual : -0.49464109E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.61282052E-05. + Largest element of DIIS residual : -0.51499739E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.39536696E-05. + Largest element of DIIS residual : -0.29049343E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.30307569E-05. + Largest element of DIIS residual : 0.28820001E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.23695417E-05. + Largest element of DIIS residual : 0.22886600E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.21566558E-05. + Largest element of DIIS residual : 0.19431146E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.18267965E-05. + Largest element of DIIS residual : 0.16643948E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.13821308E-05. + Largest element of DIIS residual : 0.10692271E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.11671381E-05. + Largest element of DIIS residual : 0.94485934E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.85899197E-06. + Largest element of DIIS residual : 0.54010812E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.63708325E-06. + Largest element of DIIS residual : 0.43799787E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.41800403E-06. + Largest element of DIIS residual : 0.30367050E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.30528492E-06. + Largest element of DIIS residual : 0.18960446E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.22928649E-06. + Largest element of DIIS residual : 0.16734995E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.11689583E-06. + Largest element of DIIS residual : 0.11027818E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.12056624E-06. + Largest element of DIIS residual : 0.10331457E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.85513294E-07. + Largest element of DIIS residual : 0.82214060E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.87715368E-07. + Largest element of DIIS residual : 0.74376557E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.76891839E-07. + Largest element of DIIS residual : 0.69505089E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.68929642E-07. + Largest element of DIIS residual : 0.44820387E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.55840374E-07. + Largest element of DIIS residual : 0.44252512E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.29763627E-07. + Largest element of DIIS residual : 0.19499106E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.21366873E-07. + Largest element of DIIS residual : 0.13556205E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.10284882E-07. + Largest element of DIIS residual : 0.93201555E-08. + Perturbed amplitude equations converged in 49 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 -0.2580907563 AA + 41 0 114 0 0.2193760635 AA + 28 0 45 0 -0.1802966278 AA + 41 0 112 0 0.1556138925 AA + 21 0 49 0 0.0725003256 AA + 28 0 48 0 0.0717376034 AA + 21 0 50 0 -0.0702269518 AA + 24 0 44 0 -0.0664188164 AA + 41 0 115 0 -0.0637718562 AA + 28 0 56 0 0.0630531656 AA + 26 0 44 0 -0.0621982998 AA + 38 0 112 0 0.0564932601 AA + 28 0 44 0 -0.0564340126 AA + 38 0 111 0 -0.0555672107 AA + 41 0 118 0 -0.0530927745 AA + 21 0 42 0 -0.0489336906 AA + 37 0 113 0 -0.0483990909 AA + 25 0 45 0 -0.0477872277 AA + 26 0 45 0 0.0475504883 AA + 25 0 47 0 -0.0463875213 AA + Total CCSD gradient is 0.129197275352470. + norm of converged amps 0.72601876073736937 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 14 15 + 1 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 17 19 + 1 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 22 is mixed with 3 degenerate partners by the perturbation. + 23 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 23 is mixed with 5 degenerate partners by the perturbation. + 21 22 24 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 24 is mixed with 4 degenerate partners by the perturbation. + 22 23 25 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 25 is mixed with 4 degenerate partners by the perturbation. + 22 23 24 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 3 degenerate partners by the perturbation. + 23 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 2 degenerate partners by the perturbation. + 10 11 + 2 2 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 8 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 38 is mixed with 3 degenerate partners by the perturbation. + 7 9 11 + 2 2 2 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 7 9 10 + 2 2 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 283596.77 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.54544230E-01. + Largest element of DIIS residual : 0.54544230E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.66388770E-01. + Largest element of DIIS residual : -0.18652826E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.15762491E-01. + Largest element of DIIS residual : 0.16885990E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.90332975E-02. + Largest element of DIIS residual : -0.55751001E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.56381687E-02. + Largest element of DIIS residual : 0.33084537E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.25653762E-02. + Largest element of DIIS residual : -0.20961028E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.15679663E-02. + Largest element of DIIS residual : -0.14505859E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.14874300E-02. + Largest element of DIIS residual : -0.14047029E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.11788054E-02. + Largest element of DIIS residual : -0.10161775E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.99453122E-03. + Largest element of DIIS residual : -0.82252485E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.74583837E-03. + Largest element of DIIS residual : -0.50293896E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.48955566E-03. + Largest element of DIIS residual : 0.38149663E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.34297426E-03. + Largest element of DIIS residual : 0.27738816E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.26709441E-03. + Largest element of DIIS residual : 0.20983961E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.20068597E-03. + Largest element of DIIS residual : 0.16553930E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.15227633E-03. + Largest element of DIIS residual : 0.13243262E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.12978647E-03. + Largest element of DIIS residual : 0.11515595E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.10629055E-03. + Largest element of DIIS residual : 0.91706896E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.89586038E-04. + Largest element of DIIS residual : 0.76310797E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.70420997E-04. + Largest element of DIIS residual : 0.58768588E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.54959765E-04. + Largest element of DIIS residual : 0.46241091E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.43803252E-04. + Largest element of DIIS residual : 0.34048949E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.30623522E-04. + Largest element of DIIS residual : 0.24150397E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.23189201E-04. + Largest element of DIIS residual : 0.18868061E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.17473487E-04. + Largest element of DIIS residual : 0.13239424E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.12778103E-04. + Largest element of DIIS residual : 0.96190077E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.93695382E-05. + Largest element of DIIS residual : 0.84837387E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.79496169E-05. + Largest element of DIIS residual : 0.67347417E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.64888036E-05. + Largest element of DIIS residual : 0.59840958E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.56006861E-05. + Largest element of DIIS residual : 0.51873761E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.48592655E-05. + Largest element of DIIS residual : 0.44293389E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.42088981E-05. + Largest element of DIIS residual : 0.37751358E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.34986827E-05. + Largest element of DIIS residual : 0.28531449E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.27605792E-05. + Largest element of DIIS residual : 0.21569313E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.20440792E-05. + Largest element of DIIS residual : 0.15793104E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.14843867E-05. + Largest element of DIIS residual : 0.10494807E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.10181043E-05. + Largest element of DIIS residual : 0.76501597E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.69187544E-06. + Largest element of DIIS residual : 0.56574218E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.55381127E-06. + Largest element of DIIS residual : 0.43046371E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.39026782E-06. + Largest element of DIIS residual : 0.36764644E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.34957341E-06. + Largest element of DIIS residual : 0.32399191E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.31467184E-06. + Largest element of DIIS residual : 0.30598780E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.28541855E-06. + Largest element of DIIS residual : 0.26976322E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.26450903E-06. + Largest element of DIIS residual : 0.25435930E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.23226479E-06. + Largest element of DIIS residual : 0.20710635E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.19655392E-06. + Largest element of DIIS residual : 0.17111341E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.15730281E-06. + Largest element of DIIS residual : 0.12719882E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.11430856E-06. + Largest element of DIIS residual : 0.82928782E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.79567645E-07. + Largest element of DIIS residual : 0.56916734E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : 0.49524860E-07. + Largest element of DIIS residual : 0.34300088E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : 0.36557189E-07. + Largest element of DIIS residual : 0.28473876E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : 0.27189985E-07. + Largest element of DIIS residual : 0.25247280E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : 0.25076476E-07. + Largest element of DIIS residual : 0.23219722E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : 0.23253785E-07. + Largest element of DIIS residual : 0.23243668E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : 0.21708102E-07. + Largest element of DIIS residual : 0.20172310E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : 0.19916980E-07. + Largest element of DIIS residual : 0.18735755E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 57 iterations: + Largest element of residual vector : 0.16648112E-07. + Largest element of DIIS residual : 0.14961202E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 58 iterations: + Largest element of residual vector : 0.14225622E-07. + Largest element of DIIS residual : 0.11060667E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 59 iterations: + Largest element of residual vector : 0.10273671E-07. + Largest element of DIIS residual : 0.80594023E-08. + Perturbed Lambda equations converged in 59 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 47 0 -0.1712601429 AA + 41 0 114 0 0.1662128769 AA + 41 0 112 0 0.1343996479 AA + 28 0 45 0 -0.1104555587 AA + 21 0 49 0 0.0655316013 AA + 21 0 50 0 -0.0583119709 AA + 41 0 115 0 -0.0520795022 AA + 28 0 48 0 0.0445811967 AA + 41 0 118 0 -0.0422953141 AA + 28 0 56 0 0.0414681596 AA + 27 0 42 0 -0.0391829021 AA + 24 0 44 0 -0.0389993246 AA + 25 0 45 0 -0.0359254894 AA + 21 0 42 0 -0.0355525952 AA + 28 0 44 0 -0.0337128725 AA + 25 0 47 0 -0.0336658687 AA + 21 0 53 0 -0.0327171795 AA + 21 0 55 0 0.0319039788 AA + 38 0 112 0 0.0302657604 AA + 20 0 45 0 0.0297338604 AA + Total CCSD gradient is 0.150801312862839. + First-order density matrix is being calculated (Symmetry block 1, perturbation 14) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.7 seconds. + Calculation of the contributions of to dI(a,b)/dx required 60.0 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 15, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 18, 17) + @FORMDXIJ-I, Using CC response density for pair ( 19, 18) + @FORMDXIJ-I, Using CC response density for pair ( 23, 21) + @FORMDXIJ-I, Using CC response density for pair ( 23, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 22) + @FORMDXIJ-I, Using CC response density for pair ( 25, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 25) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 7) + @FORMDXIJ-I, Using CC response density for pair ( 11, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.1150629048 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -2.0140314792 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 306771.55/ 9765.56 seconds. +--executable xsdcc finished with status 0 in 9765.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.65/ 4.55 seconds. +--executable xanti finished with status 0 in 4.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 145.15/ 5.45 seconds. +--executable xbcktrn finished with status 0 in 5.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0008994640 + FE#1 y 0.0016375957 + C #2 x 0.0026850191 + C #2 y -0.0015386866 + C #3 x 0.0023500865 + C #3 y 0.0083859792 + C #3 z -0.1026779237 + C #4 x -0.0015917824 + C #4 y -0.0083154652 + O #5 x -0.0044265292 + O #5 y -0.0004413170 + O #6 x -0.0001028504 + O #6 y -0.0069565226 + O #6 z 0.0806771570 + O #7 x 0.0001865923 + O #7 y 0.0072284165 + + + FE#1 0.0008994640 0.0016375957 0.0000000000 + C #2 0.0026850191 -0.0015386866 0.0000000000 + C #3 1 0.0011750433 0.0041929896 -0.0513389618 + C #3 2 0.0011750433 0.0041929896 0.0513389618 + C #4 -0.0015917824 -0.0083154652 0.0000000000 + O #5 -0.0044265292 -0.0004413170 0.0000000000 + O #6 1 -0.0000514252 -0.0034782613 0.0403385785 + O #6 2 -0.0000514252 -0.0034782613 -0.0403385785 + O #7 0.0001865923 0.0072284165 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.89 seconds. + contribution to Hessian + 0.0008994640 0.0016375957 0.0026850191 + -0.0015386866 0.0023500865 0.0083859792 + -0.1026779237 -0.0015917824 -0.0083154652 + -0.0044265292 -0.0004413170 -0.0001028504 + -0.0069565226 0.0806771570 0.0001865923 + 0.0072284165 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.86/ 52.66 seconds. +--executable xvdint finished with status 0 in 52.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3806781 AO integral derivatives were read from file DIIII. + Transformation of first index required 6.6 seconds. + Transformation of remaining indices required 65.4 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2090113 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.7 seconds. + Transformation of remaining indices required 31.3 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3836357 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 7.6 seconds. + Transformation of remaining indices required 92.8 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 15) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 15) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 152.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.20594480E-01. + Largest element of DIIS residual : 0.20594480E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.12043506E-01. + Largest element of DIIS residual : 0.31082971E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.50730247E-02. + Largest element of DIIS residual : 0.27684888E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.14597528E-02. + Largest element of DIIS residual : -0.92651011E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.20798203E-02. + Largest element of DIIS residual : 0.11905483E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.13278746E-02. + Largest element of DIIS residual : 0.68538799E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.10899411E-02. + Largest element of DIIS residual : 0.67426269E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.84627550E-03. + Largest element of DIIS residual : 0.64469163E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.56918955E-03. + Largest element of DIIS residual : 0.36517011E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.51948477E-03. + Largest element of DIIS residual : 0.36905913E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.28652637E-03. + Largest element of DIIS residual : 0.15180121E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.24441727E-03. + Largest element of DIIS residual : 0.11048262E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.11628079E-03. + Largest element of DIIS residual : 0.70427828E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.95965546E-04. + Largest element of DIIS residual : -0.41473923E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.63838414E-04. + Largest element of DIIS residual : 0.46404932E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.38508191E-04. + Largest element of DIIS residual : -0.31417890E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.37012075E-04. + Largest element of DIIS residual : 0.29175358E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.25824571E-04. + Largest element of DIIS residual : 0.20147445E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.22303113E-04. + Largest element of DIIS residual : 0.16291507E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.17365450E-04. + Largest element of DIIS residual : 0.14385479E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.13942655E-04. + Largest element of DIIS residual : 0.11690253E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.12643964E-04. + Largest element of DIIS residual : 0.10814676E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.91687511E-05. + Largest element of DIIS residual : 0.91032395E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.85850034E-05. + Largest element of DIIS residual : 0.76098043E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.72228573E-05. + Largest element of DIIS residual : 0.56536841E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.47460845E-05. + Largest element of DIIS residual : 0.37746960E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.40115469E-05. + Largest element of DIIS residual : 0.28548224E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.23628562E-05. + Largest element of DIIS residual : 0.16870843E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.15705928E-05. + Largest element of DIIS residual : 0.13577856E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.12926817E-05. + Largest element of DIIS residual : 0.11102627E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.97484977E-06. + Largest element of DIIS residual : 0.79224827E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.89576191E-06. + Largest element of DIIS residual : 0.82598784E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.59180258E-06. + Largest element of DIIS residual : 0.46427008E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.53329959E-06. + Largest element of DIIS residual : 0.34458257E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.37384075E-06. + Largest element of DIIS residual : 0.26277461E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.22061158E-06. + Largest element of DIIS residual : 0.17638505E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.18905926E-06. + Largest element of DIIS residual : 0.15388032E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.11908881E-06. + Largest element of DIIS residual : 0.95241853E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.12363629E-06. + Largest element of DIIS residual : 0.98907560E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.87655930E-07. + Largest element of DIIS residual : 0.79017531E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.83110818E-07. + Largest element of DIIS residual : 0.54165055E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.65582936E-07. + Largest element of DIIS residual : 0.46563922E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.43300834E-07. + Largest element of DIIS residual : 0.18180211E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.23986081E-07. + Largest element of DIIS residual : 0.12816599E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.77142315E-08. + Largest element of DIIS residual : 0.66272942E-08. + Perturbed amplitude equations converged in 45 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 113 0 0.0189697716 AA + 23 0 44 0 0.0165530449 AA + 28 0 47 0 0.0157437684 AA + 25 0 42 0 0.0153483393 AA + 25 0 50 0 0.0152330750 AA + 41 0 114 0 -0.0147397790 AA + 24 0 49 0 -0.0124006964 AA + 41 0 112 0 -0.0118620141 AA + 24 0 50 0 0.0118437763 AA + 26 0 44 0 -0.0116374423 AA + 25 0 53 0 0.0110760462 AA + 37 0 111 0 -0.0107199328 AA + 27 0 106 0 -0.0103867452 AA + 28 0 42 0 0.0102904762 AA + 25 0 49 0 -0.0102069976 AA + 25 0 46 0 0.0098240072 AA + 23 0 47 0 0.0097188885 AA + 37 0 115 0 0.0094539693 AA + 27 0 92 0 0.0094292524 AA + 27 0 49 0 -0.0093386259 AA + Total CCSD gradient is -0.000669423448721. + norm of converged amps 0.24138544924194058 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 15 + 1 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 158912.26 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.22118570E-01. + Largest element of DIIS residual : 0.22118570E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.13822898E-01. + Largest element of DIIS residual : 0.29040331E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.46864732E-02. + Largest element of DIIS residual : 0.25304533E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.17656190E-02. + Largest element of DIIS residual : 0.14450344E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.19621594E-02. + Largest element of DIIS residual : 0.13134931E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.15213158E-02. + Largest element of DIIS residual : 0.11175958E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.10866659E-02. + Largest element of DIIS residual : 0.80417201E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.93531042E-03. + Largest element of DIIS residual : 0.77205570E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.65718063E-03. + Largest element of DIIS residual : 0.46669744E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.53538743E-03. + Largest element of DIIS residual : 0.40014788E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.31708166E-03. + Largest element of DIIS residual : 0.18312761E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.22978314E-03. + Largest element of DIIS residual : 0.13391871E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.13704268E-03. + Largest element of DIIS residual : 0.11522422E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.86045040E-04. + Largest element of DIIS residual : 0.62713778E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.87771674E-04. + Largest element of DIIS residual : 0.75335113E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.61696231E-04. + Largest element of DIIS residual : 0.49408830E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.61745757E-04. + Largest element of DIIS residual : 0.52797491E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.46920067E-04. + Largest element of DIIS residual : 0.39039795E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.43239248E-04. + Largest element of DIIS residual : 0.29458670E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.34788720E-04. + Largest element of DIIS residual : 0.27549837E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.22915771E-04. + Largest element of DIIS residual : 0.17392081E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.20884457E-04. + Largest element of DIIS residual : 0.16628122E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.12626768E-04. + Largest element of DIIS residual : 0.99249906E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.11711425E-04. + Largest element of DIIS residual : 0.96373256E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.81704403E-05. + Largest element of DIIS residual : 0.78059669E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.73072643E-05. + Largest element of DIIS residual : 0.49225908E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.62038111E-05. + Largest element of DIIS residual : 0.55389190E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.43995801E-05. + Largest element of DIIS residual : 0.33683278E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.38601044E-05. + Largest element of DIIS residual : 0.33457910E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.26978083E-05. + Largest element of DIIS residual : 0.23233991E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.23163630E-05. + Largest element of DIIS residual : 0.18549082E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.16612533E-05. + Largest element of DIIS residual : 0.15219010E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.11724606E-05. + Largest element of DIIS residual : 0.87376320E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.10663202E-05. + Largest element of DIIS residual : 0.88078386E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.73806966E-06. + Largest element of DIIS residual : 0.55768998E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.66075987E-06. + Largest element of DIIS residual : 0.53147841E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.46803270E-06. + Largest element of DIIS residual : 0.40079285E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.40843642E-06. + Largest element of DIIS residual : 0.31825049E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.35149167E-06. + Largest element of DIIS residual : 0.31207461E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.25728430E-06. + Largest element of DIIS residual : 0.22594533E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.24370619E-06. + Largest element of DIIS residual : 0.21623340E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.19088690E-06. + Largest element of DIIS residual : 0.16273835E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.17095717E-06. + Largest element of DIIS residual : 0.14221789E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.13542007E-06. + Largest element of DIIS residual : 0.11984788E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.11044011E-06. + Largest element of DIIS residual : 0.84880818E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.92724100E-07. + Largest element of DIIS residual : 0.76839263E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.60525137E-07. + Largest element of DIIS residual : 0.45107146E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.49661810E-07. + Largest element of DIIS residual : 0.41322249E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.36497419E-07. + Largest element of DIIS residual : 0.31653718E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : 0.32160651E-07. + Largest element of DIIS residual : 0.26199240E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : 0.27109952E-07. + Largest element of DIIS residual : 0.26216796E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : 0.23212226E-07. + Largest element of DIIS residual : 0.20633517E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : 0.21897734E-07. + Largest element of DIIS residual : 0.20513499E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : 0.17522456E-07. + Largest element of DIIS residual : 0.15807784E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : 0.15525021E-07. + Largest element of DIIS residual : 0.13240844E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : 0.11865363E-07. + Largest element of DIIS residual : 0.10389489E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 57 iterations: + Largest element of residual vector : 0.94658720E-08. + Largest element of DIIS residual : 0.73350439E-08. + Perturbed Lambda equations converged in 57 iterations. + Dominant contributions to perturbed wavefunction: + 25 0 50 0 0.0126790179 AA + 28 0 47 0 0.0118259804 AA + 28 0 42 0 0.0115108707 AA + 38 0 113 0 0.0106666874 AA + 25 0 42 0 0.0106529298 AA + 24 0 50 0 0.0104148248 AA + 25 0 49 0 -0.0102229409 AA + 23 0 44 0 0.0101449340 AA + 26 0 44 0 -0.0099160438 AA + 38 36 114 113 0.0099066249 ABAB + 36 38 113 114 0.0099066249 ABAB + 27 0 49 0 -0.0097710506 AA + 28 0 45 0 0.0097298174 AA + 38 36 113 114 0.0095680860 ABAB + 36 38 114 113 0.0095680860 ABAB + 38 37 113 113 -0.0094490737 ABAB + 37 38 113 113 -0.0094490737 ABAB + 25 0 53 0 0.0092053086 AA + 38 22 47 113 0.0084118681 ABAB + 22 38 113 47 0.0084118681 ABAB + Total CCSD gradient is -0.001012996723299. + First-order density matrix is being calculated (Symmetry block 1, perturbation 15) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.7 seconds. + Calculation of the contributions of to dI(a,b)/dx required 59.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000157840 0.00000000055103 0.00000000274226 + 0.00000000076123 -0.00000000031604 0.00000000669977 0.00000000132553 + 0.00000000204000 0.00000001663918 0.00000001202552 -0.00000004762621 + 0.00000000430108 0.00000001475369 0.00000002957825 0.00000001915447 + -0.00000000000000 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.1281705641 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 180622.41/ 5807.18 seconds. +--executable xsdcc finished with status 0 in 5807.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.98/ 4.53 seconds. +--executable xanti finished with status 0 in 4.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 144.96/ 5.40 seconds. +--executable xbcktrn finished with status 0 in 5.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x -0.0035993836 + FE#1 y -0.0030482865 + C #2 x -0.0003445035 + C #2 y 0.0011704662 + C #3 x -0.0003661047 + C #3 y 0.0010968653 + C #3 z -0.0006310584 + C #4 x -0.0263421234 + C #4 y 0.0017681572 + O #5 x 0.0001191502 + O #5 y -0.0000151674 + O #6 x -0.0001882895 + O #6 y 0.0000581553 + O #6 z 0.0003537305 + O #7 x 0.0307212546 + O #7 y -0.0010301902 + + + FE#1 -0.0035993836 -0.0030482865 0.0000000000 + C #2 -0.0003445035 0.0011704662 0.0000000000 + C #3 1 -0.0001830524 0.0005484327 -0.0003155292 + C #3 2 -0.0001830524 0.0005484327 0.0003155292 + C #4 -0.0263421234 0.0017681572 0.0000000000 + O #5 0.0001191502 -0.0000151674 0.0000000000 + O #6 1 -0.0000941448 0.0000290776 0.0001768653 + O #6 2 -0.0000941448 0.0000290776 -0.0001768653 + O #7 0.0307212546 -0.0010301902 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.19 seconds. + contribution to Hessian + -0.0035993836 -0.0030482865 -0.0003445035 + 0.0011704662 -0.0003661047 0.0010968653 + -0.0006310584 -0.0263421234 0.0017681572 + 0.0001191502 -0.0000151674 -0.0001882895 + 0.0000581553 0.0003537305 0.0307212546 + -0.0010301902 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.15/ 52.49 seconds. +--executable xvdint finished with status 0 in 52.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3899388 AO integral derivatives were read from file DIIII. + Transformation of first index required 6.7 seconds. + Transformation of remaining indices required 72.1 seconds. + 51631940 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2154188 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.8 seconds. + Transformation of remaining indices required 32.7 seconds. + 33942764 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4013640 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 7.9 seconds. + Transformation of remaining indices required 94.0 seconds. + 67885528 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 16) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 16) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 154.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.83372455E-01. + Largest element of DIIS residual : 0.83372455E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.10333575E+00. + Largest element of DIIS residual : -0.26412943E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.25494956E-01. + Largest element of DIIS residual : 0.25464153E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.16525446E-01. + Largest element of DIIS residual : -0.64835595E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.77290669E-02. + Largest element of DIIS residual : 0.31593344E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.35354672E-02. + Largest element of DIIS residual : 0.36953490E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.27021273E-02. + Largest element of DIIS residual : 0.25033634E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.27262637E-02. + Largest element of DIIS residual : 0.24705565E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.21377326E-02. + Largest element of DIIS residual : 0.14577164E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16230986E-02. + Largest element of DIIS residual : 0.10551476E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.95589612E-03. + Largest element of DIIS residual : 0.40446773E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.49688550E-03. + Largest element of DIIS residual : -0.23927407E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.18622184E-03. + Largest element of DIIS residual : -0.16549123E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.18529926E-03. + Largest element of DIIS residual : -0.15662330E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.15549005E-03. + Largest element of DIIS residual : -0.14651730E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.12563730E-03. + Largest element of DIIS residual : -0.11557227E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.12018012E-03. + Largest element of DIIS residual : -0.10713816E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.96373346E-04. + Largest element of DIIS residual : -0.72901305E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.81279166E-04. + Largest element of DIIS residual : -0.53317933E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.45042743E-04. + Largest element of DIIS residual : -0.26830670E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.30253611E-04. + Largest element of DIIS residual : -0.14832339E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.18565954E-04. + Largest element of DIIS residual : -0.10488174E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.82090189E-05. + Largest element of DIIS residual : 0.49489910E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.59006522E-05. + Largest element of DIIS residual : -0.52982190E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.37424838E-05. + Largest element of DIIS residual : -0.32188872E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.40764807E-05. + Largest element of DIIS residual : -0.34145111E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.32520373E-05. + Largest element of DIIS residual : -0.30406128E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.31528298E-05. + Largest element of DIIS residual : -0.23087660E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.27068949E-05. + Largest element of DIIS residual : -0.19673474E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.15464721E-05. + Largest element of DIIS residual : -0.79631234E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.94720235E-06. + Largest element of DIIS residual : -0.46625748E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.28571712E-06. + Largest element of DIIS residual : -0.19499910E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.18557065E-06. + Largest element of DIIS residual : 0.15457717E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.92302599E-07. + Largest element of DIIS residual : -0.80540990E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.56674044E-07. + Largest element of DIIS residual : -0.49118552E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.71284785E-07. + Largest element of DIIS residual : -0.72836216E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.66532256E-07. + Largest element of DIIS residual : -0.62023744E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.65846372E-07. + Largest element of DIIS residual : -0.61973753E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.54426723E-07. + Largest element of DIIS residual : -0.50903036E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.46914254E-07. + Largest element of DIIS residual : -0.33107264E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.31999049E-07. + Largest element of DIIS residual : -0.19221163E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.13757271E-07. + Largest element of DIIS residual : 0.93265556E-08. + Perturbed amplitude equations converged in 42 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 114 0 -0.3061570229 AA + 28 0 47 0 0.2838050928 AA + 41 0 112 0 -0.2173617601 AA + 28 0 45 0 0.2031111781 AA + 41 0 115 0 0.0847287326 AA + 28 0 48 0 -0.0801297203 AA + 41 0 118 0 0.0758474818 AA + 28 0 56 0 -0.0700968489 AA + 41 0 111 0 -0.0557228638 AA + 24 0 45 0 0.0543291461 AA + 27 0 42 0 0.0515405512 AA + 41 41 114 114 0.0509855396 ABAB + 25 0 44 0 0.0496405553 AA + 39 0 114 0 -0.0485114406 AA + 38 0 114 0 -0.0484267460 AA + 36 0 113 0 0.0466745417 AA + 25 0 47 0 0.0455744551 AA + 27 0 50 0 0.0445185256 AA + 23 0 44 0 0.0441852157 AA + 28 0 44 0 0.0415615951 AA + Total CCSD gradient is 0.074592093621387. + norm of converged amps 0.58009732223002697 + special occupied indices: + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 10 + 1 + @GTSPECIN-I, Orbital 10 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 14 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 15 is mixed with 2 degenerate partners by the perturbation. + 14 16 + 1 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 14 15 + 1 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 17 19 + 1 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 4 degenerate partners by the perturbation. + 23 24 25 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 2 degenerate partners by the perturbation. + 23 24 + 1 1 + @GTSPECIN-I, Orbital 23 is mixed with 5 degenerate partners by the perturbation. + 21 22 24 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 24 is mixed with 5 degenerate partners by the perturbation. + 21 22 23 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 25 is mixed with 4 degenerate partners by the perturbation. + 21 23 24 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 4 degenerate partners by the perturbation. + 21 23 24 25 + 1 1 1 1 + @GTSPECIN-I, Orbital 36 is mixed with 3 degenerate partners by the perturbation. + 9 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 8 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 38 is mixed with 3 degenerate partners by the perturbation. + 8 9 11 + 2 2 2 + @GTSPECIN-I, Orbital 39 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + Memory requirement in dtrp1rhfd 50884062 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 289538.20 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.67403553E-01. + Largest element of DIIS residual : 0.67403553E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.65566962E-01. + Largest element of DIIS residual : -0.20660741E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.18114280E-01. + Largest element of DIIS residual : 0.17966903E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.10937525E-01. + Largest element of DIIS residual : -0.51082897E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.58874760E-02. + Largest element of DIIS residual : 0.31427369E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.24632601E-02. + Largest element of DIIS residual : 0.23734130E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.23758827E-02. + Largest element of DIIS residual : 0.21656246E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.20645700E-02. + Largest element of DIIS residual : 0.19709863E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.16754586E-02. + Largest element of DIIS residual : 0.12525207E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.13036846E-02. + Largest element of DIIS residual : 0.98053644E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.80460916E-03. + Largest element of DIIS residual : 0.36370434E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.48344044E-03. + Largest element of DIIS residual : -0.24479183E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.20111051E-03. + Largest element of DIIS residual : -0.17733698E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.18870462E-03. + Largest element of DIIS residual : -0.16357965E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.15533771E-03. + Largest element of DIIS residual : -0.14172239E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.13169716E-03. + Largest element of DIIS residual : -0.12094488E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.12129506E-03. + Largest element of DIIS residual : -0.10991985E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.99772160E-04. + Largest element of DIIS residual : -0.85187399E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.86910029E-04. + Largest element of DIIS residual : -0.70214530E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.60534296E-04. + Largest element of DIIS residual : -0.45838859E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.44360356E-04. + Largest element of DIIS residual : -0.29492622E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.29864025E-04. + Largest element of DIIS residual : 0.20733355E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.15966226E-04. + Largest element of DIIS residual : 0.13226420E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.13782152E-04. + Largest element of DIIS residual : 0.11801273E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.97904151E-05. + Largest element of DIIS residual : 0.83362578E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.85352505E-05. + Largest element of DIIS residual : 0.70831462E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.68142215E-05. + Largest element of DIIS residual : 0.64906770E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.57672860E-05. + Largest element of DIIS residual : 0.44557077E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.45502231E-05. + Largest element of DIIS residual : -0.44577968E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.37987783E-05. + Largest element of DIIS residual : -0.35098873E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.37159117E-05. + Largest element of DIIS residual : -0.34673902E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.28986059E-05. + Largest element of DIIS residual : -0.25977682E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.24832382E-05. + Largest element of DIIS residual : -0.17741572E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.16922467E-05. + Largest element of DIIS residual : -0.13581998E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.11041752E-05. + Largest element of DIIS residual : -0.65407019E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.81258424E-06. + Largest element of DIIS residual : -0.58501283E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.47778543E-06. + Largest element of DIIS residual : -0.32377235E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.39331917E-06. + Largest element of DIIS residual : -0.32869384E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.29201640E-06. + Largest element of DIIS residual : -0.26567726E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.24564966E-06. + Largest element of DIIS residual : -0.23242848E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.24172766E-06. + Largest element of DIIS residual : -0.24037131E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.19961495E-06. + Largest element of DIIS residual : -0.19019280E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.19900013E-06. + Largest element of DIIS residual : -0.18064310E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.16233144E-06. + Largest element of DIIS residual : -0.12310752E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.13422474E-06. + Largest element of DIIS residual : -0.88374965E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.94264036E-07. + Largest element of DIIS residual : -0.62994904E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.56888273E-07. + Largest element of DIIS residual : -0.30792824E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.38578530E-07. + Largest element of DIIS residual : -0.24773268E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.17931254E-07. + Largest element of DIIS residual : -0.14796100E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.16407102E-07. + Largest element of DIIS residual : -0.14244279E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.11985820E-07. + Largest element of DIIS residual : -0.12639714E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.11809291E-07. + Largest element of DIIS residual : -0.10666216E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.11265405E-07. + Largest element of DIIS residual : -0.11035331E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.10259916E-07. + Largest element of DIIS residual : -0.89550595E-08. + Perturbed Lambda equations converged in 54 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 114 0 -0.2117053720 AA + 28 0 47 0 0.2087913395 AA + 28 0 45 0 0.1601577574 AA + 41 0 112 0 -0.1463336317 AA + 28 0 48 0 -0.0619037613 AA + 41 0 115 0 0.0575746055 AA + 28 0 56 0 -0.0522889340 AA + 41 0 118 0 0.0518113749 AA + 27 0 42 0 0.0507554552 AA + 38 0 114 0 -0.0389428491 AA + 25 0 47 0 0.0387106055 AA + 41 41 114 113 0.0381864827 ABAB + 41 41 113 114 0.0381864827 ABAB + 39 0 114 0 -0.0377490724 AA + 27 0 50 0 0.0363127009 AA + 41 0 111 0 -0.0358467514 AA + 20 0 45 0 -0.0350703462 AA + 28 0 44 0 0.0334665431 AA + 24 0 45 0 0.0321952908 AA + 24 0 47 0 0.0312344307 AA + Total CCSD gradient is 0.087065195465103. + First-order density matrix is being calculated (Symmetry block 1, perturbation 16) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 59.4 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 6) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 15, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 14) + @FORMDXIJ-I, Using CC response density for pair ( 16, 15) + @FORMDXIJ-I, Using CC response density for pair ( 18, 17) + @FORMDXIJ-I, Using CC response density for pair ( 19, 18) + @FORMDXIJ-I, Using CC response density for pair ( 23, 21) + @FORMDXIJ-I, Using CC response density for pair ( 23, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 21) + @FORMDXIJ-I, Using CC response density for pair ( 24, 22) + @FORMDXIJ-I, Using CC response density for pair ( 24, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 21) + @FORMDXIJ-I, Using CC response density for pair ( 25, 23) + @FORMDXIJ-I, Using CC response density for pair ( 25, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 21) + @FORMDXIJ-I, Using CC response density for pair ( 26, 23) + @FORMDXIJ-I, Using CC response density for pair ( 26, 24) + @FORMDXIJ-I, Using CC response density for pair ( 26, 25) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 8) + @FORMDXIJ-I, Using CC response density for pair ( 11, 9) + @FORMDXIJ-I, Using CC response density for pair ( 11, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0664315830 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 2.4422997309 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 310399.31/ 9855.16 seconds. +--executable xsdcc finished with status 0 in 9855.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.11/ 4.48 seconds. +--executable xanti finished with status 0 in 4.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 144.48/ 5.02 seconds. +--executable xbcktrn finished with status 0 in 5.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0005193072 + FE#1 y -0.0086940341 + C #2 x 0.0015501980 + C #2 y 0.0015833636 + C #3 x -0.0017833847 + C #3 y 0.0197256761 + C #3 z -0.0015406820 + C #4 x 0.0022211883 + C #4 y -0.0473636118 + O #5 x -0.0025556576 + O #5 y 0.0006559576 + O #6 x 0.0001152737 + O #6 y -0.0033518657 + O #6 z 0.0085443584 + O #7 x -0.0000669249 + O #7 y 0.0374445143 + + + FE#1 0.0005193072 -0.0086940341 0.0000000000 + C #2 0.0015501980 0.0015833636 0.0000000000 + C #3 1 -0.0008916924 0.0098628380 -0.0007703410 + C #3 2 -0.0008916924 0.0098628380 0.0007703410 + C #4 0.0022211883 -0.0473636118 0.0000000000 + O #5 -0.0025556576 0.0006559576 0.0000000000 + O #6 1 0.0000576369 -0.0016759329 0.0042721792 + O #6 2 0.0000576369 -0.0016759329 -0.0042721792 + O #7 -0.0000669249 0.0374445143 0.0000000000 + + + Evaluation of 2e integral derivatives required 93.57 seconds. + contribution to Hessian + 0.0005193072 -0.0086940341 0.0015501980 + 0.0015833636 -0.0017833847 0.0197256761 + -0.0015406820 0.0022211883 -0.0473636118 + -0.0025556576 0.0006559576 0.0001152737 + -0.0033518657 0.0085443584 -0.0000669249 + 0.0374445143 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 93.53/ 52.61 seconds. +--executable xvdint finished with status 0 in 52.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 10604628 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 16.3 seconds. + Transformation of remaining indices required 202.1 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.48523319E-01. + Largest element of DIIS residual : 0.48523319E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.30870060E-01. + Largest element of DIIS residual : -0.93473494E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.93093909E-02. + Largest element of DIIS residual : 0.82366670E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.40285362E-02. + Largest element of DIIS residual : -0.38841295E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.56027752E-02. + Largest element of DIIS residual : 0.41521166E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.40158458E-02. + Largest element of DIIS residual : 0.26671052E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.39440354E-02. + Largest element of DIIS residual : 0.26276502E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.29348983E-02. + Largest element of DIIS residual : 0.18633431E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.19402096E-02. + Largest element of DIIS residual : 0.92812213E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.15613195E-02. + Largest element of DIIS residual : 0.11634290E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.62087363E-03. + Largest element of DIIS residual : -0.32687964E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.76099771E-03. + Largest element of DIIS residual : 0.39941240E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.47890407E-03. + Largest element of DIIS residual : 0.21505045E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.44145801E-03. + Largest element of DIIS residual : -0.23349532E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.29357478E-03. + Largest element of DIIS residual : 0.16877083E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.19064570E-03. + Largest element of DIIS residual : -0.18792704E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.15894733E-03. + Largest element of DIIS residual : -0.13544166E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.13915550E-03. + Largest element of DIIS residual : -0.11933110E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.11364343E-03. + Largest element of DIIS residual : -0.92457574E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.70134850E-04. + Largest element of DIIS residual : -0.53683332E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.55078772E-04. + Largest element of DIIS residual : -0.34876458E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.23085069E-04. + Largest element of DIIS residual : 0.14335450E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.18573840E-04. + Largest element of DIIS residual : -0.14152603E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.98458615E-05. + Largest element of DIIS residual : 0.66771205E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.87072530E-05. + Largest element of DIIS residual : -0.76700588E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.54587260E-05. + Largest element of DIIS residual : -0.44990369E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.58221099E-05. + Largest element of DIIS residual : -0.46794609E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.46616061E-05. + Largest element of DIIS residual : -0.39581835E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.36119344E-05. + Largest element of DIIS residual : 0.21796024E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.35531635E-05. + Largest element of DIIS residual : -0.26994842E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.19016108E-05. + Largest element of DIIS residual : 0.12898865E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.20205231E-05. + Largest element of DIIS residual : -0.12562765E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.78725578E-06. + Largest element of DIIS residual : -0.63791962E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.90950443E-06. + Largest element of DIIS residual : -0.39307940E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.64009697E-06. + Largest element of DIIS residual : -0.41937500E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.41718691E-06. + Largest element of DIIS residual : 0.22292342E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.42953703E-06. + Largest element of DIIS residual : -0.32222568E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.26113974E-06. + Largest element of DIIS residual : -0.18534842E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.27954153E-06. + Largest element of DIIS residual : -0.21867335E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.19634854E-06. + Largest element of DIIS residual : -0.14268426E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.17664388E-06. + Largest element of DIIS residual : -0.91298306E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.14464883E-06. + Largest element of DIIS residual : -0.10269225E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.87353159E-07. + Largest element of DIIS residual : 0.52539552E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.85423350E-07. + Largest element of DIIS residual : -0.61323853E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.43944766E-07. + Largest element of DIIS residual : -0.34120913E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.51700697E-07. + Largest element of DIIS residual : -0.26882231E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.36641869E-07. + Largest element of DIIS residual : -0.16989109E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.27989398E-07. + Largest element of DIIS residual : 0.74607661E-08. + Perturbed amplitude equations converged in 48 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 -0.0831102793 AA + 41 0 47 0 -0.0831102793 AA + 41 0 45 0 -0.0727161505 AA + 28 0 112 0 -0.0727161505 AA + 40 0 58 0 -0.0597393490 AA + 40 0 84 0 -0.0583018686 AA + 39 0 49 0 0.0496490902 AA + 40 0 42 0 0.0457954631 AA + 40 0 73 0 -0.0451974577 AA + 40 0 82 0 -0.0451512186 AA + 40 0 109 0 -0.0427108956 AA + 26 0 112 0 -0.0407244959 AA + 39 0 50 0 -0.0399123300 AA + 40 0 80 0 -0.0386608894 AA + 40 0 49 0 -0.0357286142 AA + 40 0 75 0 -0.0341308674 AA + 35 0 58 0 0.0334696066 AA + 40 0 110 0 0.0326038240 AA + 41 0 42 0 0.0319750869 AA + 35 0 84 0 0.0302981964 AA + norm of converged amps 0.53640769517778708 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 14 15 16 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 2 degenerate partners by the perturbation. + 18 19 + 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 38 is mixed with 2 degenerate partners by the perturbation. + 23 24 + 1 1 + @GTSPECIN-I, Orbital 39 is mixed with 2 degenerate partners by the perturbation. + 25 26 + 1 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 257694.30 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.49434343E-01. + Largest element of DIIS residual : 0.49434343E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.32779474E-01. + Largest element of DIIS residual : 0.83110327E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.95036321E-02. + Largest element of DIIS residual : 0.78769373E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.38983116E-02. + Largest element of DIIS residual : -0.39471673E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.58239919E-02. + Largest element of DIIS residual : 0.48186447E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.44670223E-02. + Largest element of DIIS residual : 0.31356108E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.42349858E-02. + Largest element of DIIS residual : 0.31745688E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.31941929E-02. + Largest element of DIIS residual : 0.22377048E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.20879707E-02. + Largest element of DIIS residual : 0.10879329E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16238173E-02. + Largest element of DIIS residual : 0.12189146E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.68732305E-03. + Largest element of DIIS residual : 0.34258684E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.75631203E-03. + Largest element of DIIS residual : 0.43926424E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.44937377E-03. + Largest element of DIIS residual : 0.24848389E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.43268401E-03. + Largest element of DIIS residual : 0.22215443E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.29966890E-03. + Largest element of DIIS residual : 0.20317676E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.20745920E-03. + Largest element of DIIS residual : -0.15000596E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.17469847E-03. + Largest element of DIIS residual : -0.10969639E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.10499535E-03. + Largest element of DIIS residual : -0.88789875E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.93933943E-04. + Largest element of DIIS residual : -0.78825406E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.59625458E-04. + Largest element of DIIS residual : -0.48273952E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.51399709E-04. + Largest element of DIIS residual : -0.35138320E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.23931502E-04. + Largest element of DIIS residual : -0.14840405E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.18743796E-04. + Largest element of DIIS residual : -0.12443545E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11769551E-04. + Largest element of DIIS residual : -0.70644163E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.64546257E-05. + Largest element of DIIS residual : -0.44254095E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.53498327E-05. + Largest element of DIIS residual : -0.44438251E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.34379610E-05. + Largest element of DIIS residual : -0.29366320E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.32022409E-05. + Largest element of DIIS residual : -0.29648714E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.23212922E-05. + Largest element of DIIS residual : -0.18741924E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.21220684E-05. + Largest element of DIIS residual : -0.16751317E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.14594823E-05. + Largest element of DIIS residual : -0.11480421E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.94573467E-06. + Largest element of DIIS residual : -0.49915178E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.69088562E-06. + Largest element of DIIS residual : -0.50151640E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.37320288E-06. + Largest element of DIIS residual : -0.24326976E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.32344753E-06. + Largest element of DIIS residual : -0.24757239E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.17414974E-06. + Largest element of DIIS residual : -0.17739790E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.16237203E-06. + Largest element of DIIS residual : -0.11449000E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.13528800E-06. + Largest element of DIIS residual : -0.11454566E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.10355831E-06. + Largest element of DIIS residual : -0.68393530E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.84235173E-07. + Largest element of DIIS residual : -0.60350090E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.43931548E-07. + Largest element of DIIS residual : -0.35550607E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.36122634E-07. + Largest element of DIIS residual : -0.23338725E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.16099128E-07. + Largest element of DIIS residual : -0.14820233E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.92538910E-08. + Largest element of DIIS residual : -0.61507608E-08. + Perturbed Lambda equations converged in 44 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 -0.0550643171 AA + 41 0 47 0 -0.0550643171 AA + 41 0 45 0 -0.0544043496 AA + 28 0 112 0 -0.0544043496 AA + 40 0 42 0 0.0406956913 AA + 41 0 42 0 0.0395720105 AA + 39 0 49 0 0.0362655020 AA + 40 0 84 0 -0.0357318328 AA + 40 0 58 0 -0.0344677738 AA + 41 0 50 0 0.0341215940 AA + 40 40 111 84 0.0339273008 ABAB + 40 40 84 111 0.0339273008 ABAB + 40 40 111 58 0.0320467196 ABAB + 40 40 58 111 0.0320467196 ABAB + 26 0 112 0 -0.0297623242 AA + 26 0 115 0 0.0291970837 AA + 39 0 50 0 -0.0285264702 AA + 40 0 49 0 -0.0276295656 AA + 40 0 82 0 -0.0275011975 AA + 40 0 73 0 -0.0274978525 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 2) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 56.8 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 6, 19) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 22) + @FORMDXIJ-I, Using CC response density for pair ( 10, 23) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 11, 26) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 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@CHECKOUT-I, Total execution time (CPU/WALL): 277375.82/ 8813.01 seconds. +--executable xsdcc finished with status 0 in 8813.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.22/ 4.15 seconds. +--executable xanti finished with status 0 in 4.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.93/ 2.13 seconds. +--executable xbcktrn finished with status 0 in 2.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 -0.0223006366 + C #2 0.0000000000 0.0000000000 0.0520714611 + C #3 1 -0.0007675511 0.0042055297 0.0006063498 + C #3 2 0.0007675511 -0.0042055297 0.0006063498 + C #4 0.0000000000 0.0000000000 0.0078905409 + O #5 0.0000000000 0.0000000000 -0.0330333884 + O #6 1 -0.0003107865 0.0013864503 -0.0027473597 + O #6 2 0.0003107865 -0.0013864503 -0.0027473597 + O #7 0.0000000000 0.0000000000 -0.0003459573 + + + Evaluation of 2e integral derivatives required 95.03 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0223006366 0.0520714611 + -0.0015351022 0.0084110594 0.0012126996 + 0.0078905409 -0.0330333884 -0.0006215730 + 0.0027729006 -0.0054947193 -0.0003459573 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.99/ 53.93 seconds. +--executable xvdint finished with status 0 in 53.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 19095115 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 28.3 seconds. + Transformation of remaining indices required 206.2 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 152.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12632375E+00. + Largest element of DIIS residual : -0.12632375E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.76353876E-01. + Largest element of DIIS residual : 0.14869801E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.21538071E-01. + Largest element of DIIS residual : -0.14868740E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.96828277E-02. + Largest element of DIIS residual : -0.62676837E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.12008570E-01. + Largest element of DIIS residual : -0.73485929E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.83656822E-02. + Largest element of DIIS residual : -0.42438071E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.67371229E-02. + Largest element of DIIS residual : -0.44106301E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.48306120E-02. + Largest element of DIIS residual : -0.26010352E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.26545879E-02. + Largest element of DIIS residual : -0.15021145E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.21005469E-02. + Largest element of DIIS residual : -0.12687318E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.76509561E-03. + Largest element of DIIS residual : -0.45040581E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.83886352E-03. + Largest element of DIIS residual : 0.46974603E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.48126112E-03. + Largest element of DIIS residual : 0.42777746E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.42158497E-03. + Largest element of DIIS residual : 0.36556514E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.36635083E-03. + Largest element of DIIS residual : 0.29016368E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.23710050E-03. + Largest element of DIIS residual : 0.18083512E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.19674032E-03. + Largest element of DIIS residual : 0.11739372E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.94230143E-04. + Largest element of DIIS residual : 0.60917743E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.59604830E-04. + Largest element of DIIS residual : 0.26300467E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.28575854E-04. + Largest element of DIIS residual : 0.19542227E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.17646103E-04. + Largest element of DIIS residual : 0.10222693E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.10498646E-04. + Largest element of DIIS residual : 0.65569508E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.54606312E-05. + Largest element of DIIS residual : 0.50046264E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.42856611E-05. + Largest element of DIIS residual : 0.24577403E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.48306075E-05. + Largest element of DIIS residual : 0.36916003E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.27100654E-05. + Largest element of DIIS residual : 0.17002782E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.26075323E-05. + Largest element of DIIS residual : 0.17327952E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.94333276E-06. + Largest element of DIIS residual : 0.81741874E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.75833350E-06. + Largest element of DIIS residual : 0.65363863E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.50380341E-06. + Largest element of DIIS residual : 0.44681406E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.47051535E-06. + Largest element of DIIS residual : 0.40135962E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.37050570E-06. + Largest element of DIIS residual : 0.31332533E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.26569598E-06. + Largest element of DIIS residual : 0.21722025E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.22363936E-06. + Largest element of DIIS residual : 0.16449687E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.14578122E-06. + Largest element of DIIS residual : 0.94593636E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.10363167E-06. + Largest element of DIIS residual : 0.57981368E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.50241530E-07. + Largest element of DIIS residual : 0.34492805E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.39490097E-07. + Largest element of DIIS residual : -0.16920070E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.25593051E-07. + Largest element of DIIS residual : 0.13107964E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.61558765E-08. + Largest element of DIIS residual : -0.47463713E-08. + Perturbed amplitude equations converged in 40 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 0.1487707571 AA + 41 0 47 0 0.1487707571 AA + 41 0 45 0 0.1167707326 AA + 28 0 112 0 0.1167707326 AA + 40 0 50 0 -0.0982771196 AA + 41 0 42 0 -0.0751904602 AA + 40 0 49 0 0.0639332498 AA + 40 0 81 0 0.0590054627 AA + 27 0 137 0 0.0590054627 AA + 26 0 137 0 0.0574951769 AA + 40 0 55 0 0.0557883061 AA + 40 0 42 0 -0.0509841941 AA + 40 0 86 0 0.0470603575 AA + 27 0 119 0 0.0457654467 AA + 40 0 57 0 0.0457654467 AA + 26 0 111 0 0.0428942572 AA + 40 0 84 0 0.0406044419 AA + 39 0 49 0 -0.0405378584 AA + 40 0 46 0 -0.0385166832 AA + 39 0 50 0 0.0381031048 AA + norm of converged amps 0.68147311797080512 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 26 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 1 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 14 15 16 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 2 degenerate partners by the perturbation. + 18 19 + 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 38 is mixed with 2 degenerate partners by the perturbation. + 23 24 + 1 1 + @GTSPECIN-I, Orbital 39 is mixed with 2 degenerate partners by the perturbation. + 25 26 + 1 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 268601.34 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12918434E+00. + Largest element of DIIS residual : -0.12918434E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.85005791E-01. + Largest element of DIIS residual : 0.10354006E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.18299765E-01. + Largest element of DIIS residual : -0.12869263E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.88717651E-02. + Largest element of DIIS residual : -0.71365786E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.10295303E-01. + Largest element of DIIS residual : -0.75562691E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.74912974E-02. + Largest element of DIIS residual : -0.45984057E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.59008088E-02. + Largest element of DIIS residual : -0.43613028E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.42859382E-02. + Largest element of DIIS residual : -0.26732058E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.25417658E-02. + Largest element of DIIS residual : -0.14173786E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.18530969E-02. + Largest element of DIIS residual : -0.12179398E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.78557039E-03. + Largest element of DIIS residual : -0.47622534E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.80330868E-03. + Largest element of DIIS residual : -0.46095802E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.46676408E-03. + Largest element of DIIS residual : 0.32555391E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.47592220E-03. + Largest element of DIIS residual : 0.28382742E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.31923414E-03. + Largest element of DIIS residual : 0.25996933E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.22488435E-03. + Largest element of DIIS residual : 0.19874132E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.20117004E-03. + Largest element of DIIS residual : 0.14330362E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.12880600E-03. + Largest element of DIIS residual : 0.96709699E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.86682446E-04. + Largest element of DIIS residual : 0.42409658E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.46444350E-04. + Largest element of DIIS residual : 0.28695595E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.24993888E-04. + Largest element of DIIS residual : -0.89649779E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.10295499E-04. + Largest element of DIIS residual : -0.76483502E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.52997240E-05. + Largest element of DIIS residual : 0.46454943E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.55133270E-05. + Largest element of DIIS residual : -0.44784040E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.34429746E-05. + Largest element of DIIS residual : 0.32557445E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.27336659E-05. + Largest element of DIIS residual : 0.24408561E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.24404159E-05. + Largest element of DIIS residual : 0.21811897E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.19727907E-05. + Largest element of DIIS residual : 0.13989338E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.13231808E-05. + Largest element of DIIS residual : -0.95842011E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.73393299E-06. + Largest element of DIIS residual : 0.43385798E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.41678405E-06. + Largest element of DIIS residual : -0.34600916E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.21792135E-06. + Largest element of DIIS residual : 0.17715478E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.27555340E-06. + Largest element of DIIS residual : -0.24933974E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.20846340E-06. + Largest element of DIIS residual : -0.21386706E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.19305965E-06. + Largest element of DIIS residual : -0.13437631E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.19045144E-06. + Largest element of DIIS residual : -0.17921009E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.13278204E-06. + Largest element of DIIS residual : -0.83180813E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.12490039E-06. + Largest element of DIIS residual : -0.89630993E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.75867597E-07. + Largest element of DIIS residual : -0.49558224E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.64790271E-07. + Largest element of DIIS residual : -0.32221434E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.33878167E-07. + Largest element of DIIS residual : -0.25952423E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.14942803E-07. + Largest element of DIIS residual : 0.14786951E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.20030067E-07. + Largest element of DIIS residual : -0.14782508E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.97227865E-08. + Largest element of DIIS residual : 0.71746534E-08. + Perturbed Lambda equations converged in 44 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 0.1001616837 AA + 41 0 47 0 0.1001616837 AA + 41 0 45 0 0.0927509502 AA + 28 0 112 0 0.0927509502 AA + 40 0 50 0 -0.0833352036 AA + 40 0 49 0 0.0660535626 AA + 40 0 42 0 -0.0650714031 AA + 41 0 42 0 -0.0501763065 AA + 40 0 55 0 0.0455792904 AA + 26 0 111 0 0.0417337960 AA + 40 0 46 0 -0.0389754369 AA + 40 0 81 0 0.0366470770 AA + 27 0 137 0 0.0366470770 AA + 26 0 137 0 0.0353102289 AA + 28 27 47 137 0.0330920490 ABAB + 27 28 137 47 0.0330920490 ABAB + 39 0 49 0 -0.0319420532 AA + 40 40 111 81 -0.0310329740 ABAB + 40 40 81 111 -0.0310329740 ABAB + 41 0 50 0 -0.0306751913 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 3) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 57.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 6, 19) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 22) + @FORMDXIJ-I, Using CC response density for pair ( 10, 23) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 11, 26) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000027388 -0.00000009506210 0.00000022994131 -0.00000001123874 + 0.00000000000000 0.00000002459107 -0.00000003988535 -0.00000018688268 + -0.00000011572707 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000015438469 0.00000063556150 -0.00001127803812 + -0.00000045809181 -0.00000000000000 -0.00000229394360 -0.00000282991456 + 0.00001361161338 0.00000866204117 -0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00000025468235 -0.00002110901199 + -0.00002583308525 -0.00000788901658 -0.00000000000003 -0.00002486020201 + 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0121954894 0.0211304869 + -0.0024978955 -0.0074115454 0.0196293971 + 0.0033961119 -0.0064084629 -0.0672785184 + 0.0294069298 -0.0502734471 0.0003304247 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -1.0543040822 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 286732.71/ 9107.86 seconds. +--executable xsdcc finished with status 0 in 9107.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.39/ 4.14 seconds. +--executable xanti finished with status 0 in 4.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.71/ 2.50 seconds. +--executable xbcktrn finished with status 0 in 2.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0109486559 + C #2 0.0000000000 0.0000000000 -0.0097779972 + C #3 1 0.0373054414 -0.0016026727 -0.0018257916 + C #3 2 -0.0373054414 0.0016026727 -0.0018257916 + C #4 0.0000000000 0.0000000000 -0.0046017022 + O #5 0.0000000000 0.0000000000 -0.0014390963 + O #6 1 -0.0312905037 -0.0030782029 0.0046177756 + O #6 2 0.0312905037 0.0030782029 0.0046177756 + O #7 0.0000000000 0.0000000000 -0.0007138282 + + + Evaluation of 2e integral derivatives required 96.33 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0109486559 -0.0097779972 + 0.0746108828 -0.0032053455 -0.0036515832 + -0.0046017022 -0.0014390963 -0.0625810075 + -0.0061564058 0.0092355513 -0.0007138282 + @CHECKOUT-I, Total execution time (CPU/WALL): 96.29/ 53.98 seconds. +--executable xvdint finished with status 0 in 54.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 19157436 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 28.2 seconds. + Transformation of remaining indices required 205.1 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.93770921E-01. + Largest element of DIIS residual : 0.93770921E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.86386335E-01. + Largest element of DIIS residual : -0.32257500E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.19150738E-01. + Largest element of DIIS residual : -0.18359920E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.13868277E-01. + Largest element of DIIS residual : -0.73440223E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.72164947E-02. + Largest element of DIIS residual : -0.51591767E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.34540297E-02. + Largest element of DIIS residual : 0.31943196E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.23788971E-02. + Largest element of DIIS residual : 0.23176731E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.24200647E-02. + Largest element of DIIS residual : 0.22786073E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.19995339E-02. + Largest element of DIIS residual : 0.16867206E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.17152623E-02. + Largest element of DIIS residual : 0.13791306E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.13056958E-02. + Largest element of DIIS residual : 0.90052816E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.85011217E-03. + Largest element of DIIS residual : 0.49531696E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.54820886E-03. + Largest element of DIIS residual : 0.40373321E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.31302921E-03. + Largest element of DIIS residual : 0.22889391E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.25909408E-03. + Largest element of DIIS residual : 0.20413370E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.16882382E-03. + Largest element of DIIS residual : -0.15108600E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.16384905E-03. + Largest element of DIIS residual : 0.10934255E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.10706705E-03. + Largest element of DIIS residual : 0.85437613E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.83128459E-04. + Largest element of DIIS residual : 0.43793048E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.61891963E-04. + Largest element of DIIS residual : 0.36077045E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.31056726E-04. + Largest element of DIIS residual : -0.16942546E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.18581181E-04. + Largest element of DIIS residual : 0.10754561E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.69342925E-05. + Largest element of DIIS residual : -0.57150943E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.58884085E-05. + Largest element of DIIS residual : -0.47826986E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.37687389E-05. + Largest element of DIIS residual : 0.39336012E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.27766021E-05. + Largest element of DIIS residual : 0.26610674E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.28265109E-05. + Largest element of DIIS residual : 0.28236032E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.22974493E-05. + Largest element of DIIS residual : 0.20136241E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.22235189E-05. + Largest element of DIIS residual : 0.21233648E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.16118425E-05. + Largest element of DIIS residual : 0.11562932E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.11639478E-05. + Largest element of DIIS residual : 0.65758606E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.80535048E-06. + Largest element of DIIS residual : 0.54438744E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.40401065E-06. + Largest element of DIIS residual : -0.27191496E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.31794498E-06. + Largest element of DIIS residual : 0.27476022E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.18628796E-06. + Largest element of DIIS residual : -0.13304539E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.19209474E-06. + Largest element of DIIS residual : 0.15679379E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.13984036E-06. + Largest element of DIIS residual : 0.14242533E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.12422467E-06. + Largest element of DIIS residual : 0.10990178E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.12130710E-06. + Largest element of DIIS residual : 0.11412232E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.10077784E-06. + Largest element of DIIS residual : 0.77381060E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.90388486E-07. + Largest element of DIIS residual : 0.76590586E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.61731246E-07. + Largest element of DIIS residual : 0.46093856E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.53445455E-07. + Largest element of DIIS residual : 0.30452132E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.34157391E-07. + Largest element of DIIS residual : 0.22368123E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.18802885E-07. + Largest element of DIIS residual : 0.13115310E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.16818371E-07. + Largest element of DIIS residual : 0.11761320E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.85827503E-08. + Largest element of DIIS residual : -0.78171087E-08. + Perturbed amplitude equations converged in 47 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 -0.2132818833 AA + 41 0 47 0 -0.2109930762 AA + 28 0 112 0 -0.1360842888 AA + 41 0 45 0 -0.1321097119 AA + 39 0 44 0 -0.0923137957 AA + 26 0 111 0 0.0913685450 AA + 25 0 111 0 -0.0874911663 AA + 41 0 42 0 0.0797824192 AA + 28 0 111 0 -0.0729468728 AA + 35 0 49 0 -0.0723583946 AA + 35 0 50 0 0.0699981300 AA + 38 0 45 0 -0.0672972872 AA + 28 0 115 0 0.0660298848 AA + 41 0 50 0 0.0621082512 AA + 41 0 48 0 0.0618385960 AA + 41 0 49 0 -0.0608448976 AA + 41 0 44 0 -0.0604366692 AA + 39 0 47 0 -0.0588848636 AA + 26 0 112 0 -0.0559427047 AA + 41 0 56 0 0.0553750898 AA + norm of converged amps 0.97943054844646471 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 23 is mixed with 4 degenerate partners by the perturbation. + 7 8 10 11 + 2 2 2 2 + @GTSPECIN-I, Orbital 24 is mixed with 5 degenerate partners by the perturbation. + 7 8 9 10 11 + 2 2 2 2 2 + @GTSPECIN-I, Orbital 25 is mixed with 3 degenerate partners by the perturbation. + 9 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 10 11 + 2 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 1 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 14 15 16 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 3 degenerate partners by the perturbation. + 17 18 19 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 3 degenerate partners by the perturbation. + 21 23 24 + 1 1 1 + @GTSPECIN-I, Orbital 36 is mixed with 3 degenerate partners by the perturbation. + 22 23 24 + 1 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 22 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 5 degenerate partners by the perturbation. + 22 23 24 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 39 is mixed with 4 degenerate partners by the perturbation. + 23 24 25 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 335744.52 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.83587286E-01. + Largest element of DIIS residual : 0.83587286E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.68659823E-01. + Largest element of DIIS residual : -0.28518655E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.17085567E-01. + Largest element of DIIS residual : -0.15435780E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.12329568E-01. + Largest element of DIIS residual : -0.73297604E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.67917283E-02. + Largest element of DIIS residual : -0.52164546E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.31397299E-02. + Largest element of DIIS residual : 0.22162781E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.17630635E-02. + Largest element of DIIS residual : 0.14150309E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.13921993E-02. + Largest element of DIIS residual : 0.12697426E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.96761278E-03. + Largest element of DIIS residual : 0.73869984E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.80570582E-03. + Largest element of DIIS residual : 0.69204717E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.54610471E-03. + Largest element of DIIS residual : -0.39518366E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.42380128E-03. + Largest element of DIIS residual : -0.32737817E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.27436201E-03. + Largest element of DIIS residual : -0.18042032E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.21582583E-03. + Largest element of DIIS residual : -0.16093169E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.12620072E-03. + Largest element of DIIS residual : -0.95016580E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.10596375E-03. + Largest element of DIIS residual : -0.94281628E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.84909147E-04. + Largest element of DIIS residual : -0.75662481E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.71024573E-04. + Largest element of DIIS residual : -0.64469212E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.65811868E-04. + Largest element of DIIS residual : -0.62897702E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.52354214E-04. + Largest element of DIIS residual : -0.44682202E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.46392132E-04. + Largest element of DIIS residual : -0.37243472E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.30820397E-04. + Largest element of DIIS residual : -0.21196684E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.22348838E-04. + Largest element of DIIS residual : -0.15474439E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.15302966E-04. + Largest element of DIIS residual : -0.10820154E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.97191910E-05. + Largest element of DIIS residual : 0.64514105E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.75981507E-05. + Largest element of DIIS residual : -0.59258352E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.49629476E-05. + Largest element of DIIS residual : 0.52256550E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.44161875E-05. + Largest element of DIIS residual : -0.38943270E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.33677378E-05. + Largest element of DIIS residual : -0.32501118E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.32517136E-05. + Largest element of DIIS residual : -0.27452329E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.28827279E-05. + Largest element of DIIS residual : -0.27734982E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.23795621E-05. + Largest element of DIIS residual : -0.20524583E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.21854107E-05. + Largest element of DIIS residual : -0.18814446E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.15634719E-05. + Largest element of DIIS residual : -0.13174036E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.13073955E-05. + Largest element of DIIS residual : -0.10208134E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.89885845E-06. + Largest element of DIIS residual : -0.67172181E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.58118919E-06. + Largest element of DIIS residual : -0.39483662E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.45339075E-06. + Largest element of DIIS residual : -0.38971370E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.30228190E-06. + Largest element of DIIS residual : 0.26591900E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.27582596E-06. + Largest element of DIIS residual : -0.25974048E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.21911163E-06. + Largest element of DIIS residual : -0.21347573E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.21125184E-06. + Largest element of DIIS residual : -0.19802537E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.19157594E-06. + Largest element of DIIS residual : -0.19298261E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.16107306E-06. + Largest element of DIIS residual : -0.13940136E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.14871214E-06. + Largest element of DIIS residual : -0.13172565E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.11369236E-06. + Largest element of DIIS residual : -0.87057927E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.93192244E-07. + Largest element of DIIS residual : -0.73657381E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.68558318E-07. + Largest element of DIIS residual : -0.52431637E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.50732811E-07. + Largest element of DIIS residual : -0.36060802E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.41473979E-07. + Largest element of DIIS residual : -0.33400526E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.27161138E-07. + Largest element of DIIS residual : -0.24170995E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.27024012E-07. + Largest element of DIIS residual : -0.24128648E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.20949310E-07. + Largest element of DIIS residual : -0.19718510E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.20540114E-07. + Largest element of DIIS residual : -0.16671705E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : -0.16599985E-07. + Largest element of DIIS residual : -0.14040541E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : -0.12568656E-07. + Largest element of DIIS residual : -0.89577587E-08. + Perturbed Lambda equations converged in 56 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 -0.1616094809 AA + 41 0 47 0 -0.1546752416 AA + 28 0 112 0 -0.1006202634 AA + 41 0 45 0 -0.0944829518 AA + 28 28 137 47 0.0675757877 ABAB + 28 28 47 137 0.0675757877 ABAB + 35 0 49 0 -0.0657397064 AA + 35 0 50 0 0.0582007264 AA + 28 0 111 0 -0.0543352242 AA + 28 28 119 47 0.0503514093 ABAB + 28 28 47 119 0.0503514093 ABAB + 25 0 111 0 -0.0495963549 AA + 39 0 44 0 -0.0487027670 AA + 38 0 45 0 -0.0461235563 AA + 28 0 115 0 0.0458699769 AA + 41 0 48 0 0.0456588871 AA + 28 28 142 47 0.0451029471 ABAB + 28 28 47 142 0.0451029471 ABAB + 28 0 113 0 0.0448895911 AA + 26 0 111 0 0.0444043135 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 4) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.3 seconds. + Calculation of the contributions of to dI(a,b)/dx required 57.4 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 6, 19) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 7, 23) + @FORMDXIJ-I, Using CC response density for pair ( 7, 24) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 8, 23) + @FORMDXIJ-I, Using CC response density for pair ( 8, 24) + @FORMDXIJ-I, Using CC response density for pair ( 9, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 24) + @FORMDXIJ-I, Using CC response density for pair ( 9, 25) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 10, 23) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 10, 25) + @FORMDXIJ-I, Using CC response density for pair ( 10, 26) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 11, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 11, 26) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000001767448 0.00000041629575 0.00000030552121 0.00000010505527 + -0.00000014008371 0.00000019511736 0.00000023739673 0.00000000166559 + 0.00000004433905 -0.00000000000000 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@CHECKOUT-I, Total execution time (CPU/WALL): 14.25/ 4.18 seconds. +--executable xanti finished with status 0 in 4.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 60.57/ 2.26 seconds. +--executable xbcktrn finished with status 0 in 2.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0325992293 + C #2 0.0000000000 0.0000000000 0.0119600746 + C #3 1 -0.0025519698 0.0663689322 -0.0234584146 + C #3 2 0.0025519698 -0.0663689322 -0.0234584146 + C #4 0.0000000000 0.0000000000 0.0127299638 + O #5 0.0000000000 0.0000000000 -0.0009580788 + O #6 1 -0.0001448941 -0.0332707191 -0.0049926728 + O #6 2 0.0001448941 0.0332707191 -0.0049926728 + O #7 0.0000000000 0.0000000000 0.0005709857 + + + Evaluation of 2e integral derivatives required 94.82 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0325992293 0.0119600746 + -0.0051039395 0.1327378643 -0.0469168291 + 0.0127299638 -0.0009580788 -0.0002897882 + -0.0665414381 -0.0099853455 0.0005709857 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.78/ 53.93 seconds. +--executable xvdint finished with status 0 in 53.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 19101884 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 28.3 seconds. + Transformation of remaining indices required 203.9 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 5) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 5) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.2 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.24163933E+00. + Largest element of DIIS residual : 0.24163933E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.16566950E+00. + Largest element of DIIS residual : 0.51403021E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.44465867E-01. + Largest element of DIIS residual : 0.43280132E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.28514334E-01. + Largest element of DIIS residual : -0.10087856E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.10365725E-01. + Largest element of DIIS residual : -0.88688130E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.88445612E-02. + Largest element of DIIS residual : -0.89142701E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.76760141E-02. + Largest element of DIIS residual : -0.72622010E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.72580724E-02. + Largest element of DIIS residual : -0.62491229E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.53546546E-02. + Largest element of DIIS residual : -0.41287627E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.40780097E-02. + Largest element of DIIS residual : -0.28939214E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.27051544E-02. + Largest element of DIIS residual : -0.17721981E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.16087190E-02. + Largest element of DIIS residual : -0.10409021E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.11300328E-02. + Largest element of DIIS residual : -0.96065065E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.79890711E-03. + Largest element of DIIS residual : -0.57896963E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.63888131E-03. + Largest element of DIIS residual : -0.51412387E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.42618619E-03. + Largest element of DIIS residual : -0.36583511E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.40577215E-03. + Largest element of DIIS residual : -0.27430979E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.26012244E-03. + Largest element of DIIS residual : -0.20880127E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.17361183E-03. + Largest element of DIIS residual : -0.13943568E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.17314528E-03. + Largest element of DIIS residual : -0.13622990E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.12886002E-03. + Largest element of DIIS residual : -0.87824271E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.10846352E-03. + Largest element of DIIS residual : -0.88836836E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.73437460E-04. + Largest element of DIIS residual : -0.57386239E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.63846641E-04. + Largest element of DIIS residual : -0.38195828E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.34908967E-04. + Largest element of DIIS residual : -0.22184702E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.18658189E-04. + Largest element of DIIS residual : -0.15612899E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.11610535E-04. + Largest element of DIIS residual : -0.64192058E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.46015904E-05. + Largest element of DIIS residual : -0.57312088E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.53541100E-05. + Largest element of DIIS residual : -0.39183479E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.28032875E-05. + Largest element of DIIS residual : -0.30444600E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.35837665E-05. + Largest element of DIIS residual : -0.20225507E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.27763272E-05. + Largest element of DIIS residual : -0.19319778E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.15714302E-05. + Largest element of DIIS residual : -0.11047143E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.12211452E-05. + Largest element of DIIS residual : -0.67593747E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.40021611E-06. + Largest element of DIIS residual : 0.52647039E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.43962151E-06. + Largest element of DIIS residual : -0.24383151E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.36180891E-06. + Largest element of DIIS residual : 0.28546865E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.24415695E-06. + Largest element of DIIS residual : 0.16318714E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.19760576E-06. + Largest element of DIIS residual : 0.16223452E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.87610583E-07. + Largest element of DIIS residual : 0.47068428E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.46779005E-07. + Largest element of DIIS residual : -0.24043333E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.16181979E-07. + Largest element of DIIS residual : 0.14284489E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.10126443E-07. + Largest element of DIIS residual : -0.77086588E-08. + Perturbed amplitude equations converged in 43 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 47 0 0.5244621684 AA + 28 0 114 0 0.5231409845 AA + 41 0 45 0 0.3552999772 AA + 28 0 112 0 0.3530055190 AA + 41 0 42 0 -0.1987236976 AA + 41 0 50 0 -0.1505520656 AA + 41 0 48 0 -0.1498525148 AA + 28 0 115 0 -0.1474325615 AA + 41 0 49 0 0.1410054485 AA + 28 0 118 0 -0.1310519223 AA + 41 0 56 0 -0.1209197733 AA + 41 0 44 0 0.1142332548 AA + 28 0 111 0 0.1070102962 AA + 40 0 42 0 -0.0907485638 AA + 23 0 111 0 -0.0808110420 AA + 28 28 113 47 0.0798821134 ABAB + 28 28 47 113 0.0798821134 ABAB + 39 0 47 0 0.0762088695 AA + 41 0 46 0 -0.0756779242 AA + 25 0 114 0 0.0733168400 AA + norm of converged amps 0.89640545582147413 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 2 2 + @GTSPECIN-I, Orbital 21 is mixed with 3 degenerate partners by the perturbation. + 7 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 22 is mixed with 4 degenerate partners by the perturbation. + 8 9 10 11 + 2 2 2 2 + @GTSPECIN-I, Orbital 23 is mixed with 4 degenerate partners by the perturbation. + 7 8 10 11 + 2 2 2 2 + @GTSPECIN-I, Orbital 24 is mixed with 5 degenerate partners by the perturbation. + 7 8 9 10 11 + 2 2 2 2 2 + @GTSPECIN-I, Orbital 25 is mixed with 5 degenerate partners by the perturbation. + 7 8 9 10 11 + 2 2 2 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 3 degenerate partners by the perturbation. + 7 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 1 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 14 15 16 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 4 degenerate partners by the perturbation. + 17 18 19 20 + 1 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 6 degenerate partners by the perturbation. + 20 21 23 24 25 + 26 + 1 1 1 1 1 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 4 degenerate partners by the perturbation. + 22 23 24 25 + 1 1 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 22 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 6 degenerate partners by the perturbation. + 21 22 23 24 25 + 26 + 1 1 1 1 1 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 6 degenerate partners by the perturbation. + 21 22 23 24 25 + 26 + 1 1 1 1 1 + 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 383795.28 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.20742116E+00. + Largest element of DIIS residual : 0.20742116E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.16199106E+00. + Largest element of DIIS residual : 0.42890839E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.35041989E-01. + Largest element of DIIS residual : 0.33963619E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.22415155E-01. + Largest element of DIIS residual : 0.95926535E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.95720389E-02. + Largest element of DIIS residual : -0.73051328E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.56057599E-02. + Largest element of DIIS residual : -0.46486610E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.48590746E-02. + Largest element of DIIS residual : -0.43320687E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.36588853E-02. + Largest element of DIIS residual : -0.29624338E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.27190548E-02. + Largest element of DIIS residual : -0.17564971E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.18211237E-02. + Largest element of DIIS residual : -0.12108087E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.92660067E-03. + Largest element of DIIS residual : -0.63841392E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.54858544E-03. + Largest element of DIIS residual : -0.37254207E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.40719891E-03. + Largest element of DIIS residual : -0.34712899E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.26299929E-03. + Largest element of DIIS residual : -0.18972825E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.20962007E-03. + Largest element of DIIS residual : -0.18543891E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.14918273E-03. + Largest element of DIIS residual : -0.14385492E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.13320097E-03. + Largest element of DIIS residual : -0.11427348E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.10478674E-03. + Largest element of DIIS residual : -0.97761772E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.84214050E-04. + Largest element of DIIS residual : -0.68502867E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.71380282E-04. + Largest element of DIIS residual : -0.59377504E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.53954075E-04. + Largest element of DIIS residual : -0.31930237E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.37292747E-04. + Largest element of DIIS residual : -0.23718462E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.19873931E-04. + Largest element of DIIS residual : -0.14417235E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.13648356E-04. + Largest element of DIIS residual : -0.92589682E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.98418395E-05. + Largest element of DIIS residual : -0.83899107E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.62486436E-05. + Largest element of DIIS residual : -0.56314319E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.58034572E-05. + Largest element of DIIS residual : -0.52519454E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.43121079E-05. + Largest element of DIIS residual : -0.39775710E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.39823142E-05. + Largest element of DIIS residual : -0.36492244E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.33825758E-05. + Largest element of DIIS residual : -0.30633952E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.27902839E-05. + Largest element of DIIS residual : -0.23917413E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.24586614E-05. + Largest element of DIIS residual : -0.21741875E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.18551788E-05. + Largest element of DIIS residual : -0.11865779E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.12868420E-05. + Largest element of DIIS residual : -0.96915424E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.76553892E-06. + Largest element of DIIS residual : -0.55846279E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.54591414E-06. + Largest element of DIIS residual : -0.38274932E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.36742255E-06. + Largest element of DIIS residual : -0.32304957E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.24917318E-06. + Largest element of DIIS residual : -0.21935150E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.24461223E-06. + Largest element of DIIS residual : -0.21379376E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.19112351E-06. + Largest element of DIIS residual : -0.16289948E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.18015343E-06. + Largest element of DIIS residual : -0.14660992E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.13954078E-06. + Largest element of DIIS residual : -0.11386275E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.11483404E-06. + Largest element of DIIS residual : -0.74004060E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.83877088E-07. + Largest element of DIIS residual : -0.50129079E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.38742277E-07. + Largest element of DIIS residual : -0.25008239E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.29003047E-07. + Largest element of DIIS residual : -0.19534313E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.13071866E-07. + Largest element of DIIS residual : -0.11421054E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.12031129E-07. + Largest element of DIIS residual : -0.96059724E-08. + Perturbed Lambda equations converged in 48 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 47 0 0.3813210626 AA + 28 0 114 0 0.3773176528 AA + 41 0 45 0 0.2602189883 AA + 28 0 112 0 0.2566757474 AA + 41 0 48 0 -0.1087898705 AA + 28 0 115 0 -0.1086679789 AA + 28 0 118 0 -0.0976656198 AA + 40 0 42 0 -0.0970602406 AA + 28 28 113 47 0.0864989642 ABAB + 28 28 47 113 0.0864989642 ABAB + 41 0 56 0 -0.0854570831 AA + 41 0 44 0 0.0808675066 AA + 28 0 111 0 0.0729811728 AA + 39 0 47 0 0.0646782404 AA + 38 0 47 0 0.0632076197 AA + 40 0 46 0 -0.0621973658 AA + 28 0 113 0 -0.0615800036 AA + 25 0 114 0 0.0600233621 AA + 24 0 114 0 0.0566579309 AA + 28 0 116 0 -0.0558305689 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 5) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 57.0 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 6, 19) + @FORMDXIJ-I, Using CC response density for pair ( 6, 20) + @FORMDXIJ-I, Using CC response density for pair ( 7, 20) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 7, 23) + @FORMDXIJ-I, Using CC response density for pair ( 7, 24) + @FORMDXIJ-I, Using CC response density for pair ( 7, 25) + @FORMDXIJ-I, Using CC response density for pair ( 7, 26) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 8, 23) + @FORMDXIJ-I, Using CC response density for pair ( 8, 24) + @FORMDXIJ-I, Using CC response density for pair ( 8, 25) + @FORMDXIJ-I, Using CC response density for pair ( 9, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 24) + @FORMDXIJ-I, Using CC response density for pair ( 9, 25) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 10, 23) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 10, 25) + @FORMDXIJ-I, Using CC response density for pair ( 10, 26) + @FORMDXIJ-I, Using CC response density for pair ( 11, 21) + @FORMDXIJ-I, Using CC response density for pair ( 11, 22) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 11, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 11, 26) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000003283340 -0.00000010815991 -0.00000005234234 -0.00000013087179 + -0.00000008088443 -0.00000043832391 -0.00000048135486 -0.00000002241392 + 0.00000028650638 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000037453156 0.00000043430259 -0.00000221589817 + 0.00000408585165 0.00000199031055 0.00000924603797 0.00001023206678 + -0.00000316277066 -0.00000602010832 -0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00000192659558 0.00001220389839 + -0.00003706807216 -0.00001651735152 0.00001178962475 -0.00002724610335 + -0.00005582364067 0.00003634312492 0.00002496970307 0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000451516016 + 0.00005451118439 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -4.4239290756 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 403165.46/ 12750.74 seconds. +--executable xsdcc finished with status 0 in 12750.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.58/ 4.09 seconds. +--executable xanti finished with status 0 in 4.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.04/ 2.15 seconds. +--executable xbcktrn finished with status 0 in 2.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 -0.0834254181 + C #2 0.0000000000 0.0000000000 -0.0060342060 + C #3 1 0.0003587338 -0.0256905800 0.0770002508 + C #3 2 -0.0003587338 0.0256905800 0.0770002508 + C #4 0.0000000000 0.0000000000 -0.0129729618 + O #5 0.0000000000 0.0000000000 -0.0006503958 + O #6 1 0.0001228832 -0.0082602818 -0.0243643585 + O #6 2 -0.0001228832 0.0082602818 -0.0243643585 + O #7 0.0000000000 0.0000000000 -0.0021888029 + + + Evaluation of 2e integral derivatives required 96.42 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0834254181 -0.0060342060 + 0.0007174676 -0.0513811599 0.1540005016 + -0.0129729618 -0.0006503958 0.0002457664 + -0.0165205636 -0.0487287170 -0.0021888029 + @CHECKOUT-I, Total execution time (CPU/WALL): 96.38/ 53.69 seconds. +--executable xvdint finished with status 0 in 53.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 10815387 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 16.3 seconds. + Transformation of remaining indices required 205.1 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 6) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 6) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 152.2 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.65429505E-01. + Largest element of DIIS residual : 0.65429505E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.38244223E-01. + Largest element of DIIS residual : 0.12443400E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.12998678E-01. + Largest element of DIIS residual : 0.10663144E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.70048321E-02. + Largest element of DIIS residual : 0.42963543E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.40410323E-02. + Largest element of DIIS residual : 0.19970894E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.19068211E-02. + Largest element of DIIS residual : -0.19977191E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.17591380E-02. + Largest element of DIIS residual : -0.17657006E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.16783694E-02. + Largest element of DIIS residual : -0.15247871E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.14498857E-02. + Largest element of DIIS residual : -0.12118733E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.11075664E-02. + Largest element of DIIS residual : -0.80087519E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.80355853E-03. + Largest element of DIIS residual : -0.40921764E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.36441598E-03. + Largest element of DIIS residual : -0.19565933E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.19562732E-03. + Largest element of DIIS residual : 0.15873896E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.12665959E-03. + Largest element of DIIS residual : -0.98136864E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.12020646E-03. + Largest element of DIIS residual : 0.10798047E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.81218652E-04. + Largest element of DIIS residual : -0.85212524E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.81435095E-04. + Largest element of DIIS residual : -0.79042621E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.73379480E-04. + Largest element of DIIS residual : -0.70573852E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.66135503E-04. + Largest element of DIIS residual : -0.60860161E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.57279220E-04. + Largest element of DIIS residual : -0.51210763E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.48170565E-04. + Largest element of DIIS residual : -0.37471699E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.36501972E-04. + Largest element of DIIS residual : -0.29570010E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.26617982E-04. + Largest element of DIIS residual : -0.22215257E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.21533152E-04. + Largest element of DIIS residual : -0.14088354E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.12463630E-04. + Largest element of DIIS residual : -0.90234472E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.80914638E-05. + Largest element of DIIS residual : -0.58106328E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.54450109E-05. + Largest element of DIIS residual : -0.42715721E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.37209625E-05. + Largest element of DIIS residual : -0.29866952E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.32714798E-05. + Largest element of DIIS residual : -0.29653938E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.25269667E-05. + Largest element of DIIS residual : -0.22565534E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.23260588E-05. + Largest element of DIIS residual : -0.21268933E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.21016013E-05. + Largest element of DIIS residual : -0.18509911E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.17322846E-05. + Largest element of DIIS residual : -0.14863806E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.14758893E-05. + Largest element of DIIS residual : -0.13328347E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.11014015E-05. + Largest element of DIIS residual : -0.92303630E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.98668226E-06. + Largest element of DIIS residual : -0.74143991E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.65512225E-06. + Largest element of DIIS residual : -0.52155714E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.51933910E-06. + Largest element of DIIS residual : -0.35124310E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.37119354E-06. + Largest element of DIIS residual : -0.28230396E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.27470396E-06. + Largest element of DIIS residual : 0.18051491E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.22526192E-06. + Largest element of DIIS residual : -0.20947963E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.15320913E-06. + Largest element of DIIS residual : -0.14280766E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.14608064E-06. + Largest element of DIIS residual : -0.13022419E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.11841264E-06. + Largest element of DIIS residual : -0.10662879E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.97307559E-07. + Largest element of DIIS residual : -0.78334026E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.79789672E-07. + Largest element of DIIS residual : -0.69496622E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.58067528E-07. + Largest element of DIIS residual : -0.47086661E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.55386177E-07. + Largest element of DIIS residual : -0.49174210E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.40330928E-07. + Largest element of DIIS residual : -0.33604446E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.33525160E-07. + Largest element of DIIS residual : -0.30055008E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.29731305E-07. + Largest element of DIIS residual : -0.25178324E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.23218488E-07. + Largest element of DIIS residual : -0.16090387E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.18414670E-07. + Largest element of DIIS residual : -0.16051019E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.11556802E-07. + Largest element of DIIS residual : -0.97483278E-08. + Perturbed amplitude equations converged in 54 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 0.0788443167 AA + 41 0 47 0 0.0775228928 AA + 28 0 112 0 0.0620920777 AA + 41 0 45 0 0.0597969759 AA + 39 0 50 0 -0.0550712839 AA + 39 0 49 0 0.0488337996 AA + 41 41 114 81 0.0460775058 ABAB + 41 41 81 114 0.0460775058 ABAB + 39 0 42 0 -0.0413829044 AA + 41 41 114 57 0.0381386866 ABAB + 41 41 57 114 0.0381386866 ABAB + 40 0 49 0 0.0360067718 AA + 40 0 50 0 -0.0315239739 AA + 39 0 53 0 -0.0304225348 AA + 41 0 42 0 -0.0302688374 AA + 41 41 114 108 0.0295075710 ABAB + 41 41 108 114 0.0295075710 ABAB + 41 41 114 92 0.0289296264 ABAB + 41 41 92 114 0.0289296264 ABAB + 23 0 113 0 -0.0287260963 AA + norm of converged amps 0.56092810898407330 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 2 2 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 1 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 14 15 16 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 2 degenerate partners by the perturbation. + 18 19 + 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 2 degenerate partners by the perturbation. + 22 24 + 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 2 degenerate partners by the perturbation. + 23 24 + 1 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 25 + 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 263965.37 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.57338484E-01. + Largest element of DIIS residual : 0.57338484E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.32092382E-01. + Largest element of DIIS residual : 0.96898020E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.10936936E-01. + Largest element of DIIS residual : 0.96157409E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.62094472E-02. + Largest element of DIIS residual : 0.41712434E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.36741753E-02. + Largest element of DIIS residual : 0.19957296E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.15977301E-02. + Largest element of DIIS residual : -0.14741045E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.14579013E-02. + Largest element of DIIS residual : -0.14613294E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.13018373E-02. + Largest element of DIIS residual : -0.11758486E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.11787340E-02. + Largest element of DIIS residual : -0.10057658E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.89585174E-03. + Largest element of DIIS residual : -0.65145650E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.66060506E-03. + Largest element of DIIS residual : -0.35360595E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.33424744E-03. + Largest element of DIIS residual : -0.20909797E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.19178708E-03. + Largest element of DIIS residual : 0.13095957E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.14313784E-03. + Largest element of DIIS residual : -0.10873955E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.87054267E-04. + Largest element of DIIS residual : -0.87018187E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.94279278E-04. + Largest element of DIIS residual : -0.90379095E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.81999162E-04. + Largest element of DIIS residual : -0.80100904E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.76601970E-04. + Largest element of DIIS residual : -0.64851265E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.65903919E-04. + Largest element of DIIS residual : -0.56058366E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.50217096E-04. + Largest element of DIIS residual : -0.38829254E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.40918027E-04. + Largest element of DIIS residual : -0.28377702E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.24086253E-04. + Largest element of DIIS residual : -0.17633126E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.18295507E-04. + Largest element of DIIS residual : -0.13565640E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.13685585E-04. + Largest element of DIIS residual : -0.11614737E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.98433054E-05. + Largest element of DIIS residual : -0.80185369E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.87168240E-05. + Largest element of DIIS residual : -0.81705245E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.67181300E-05. + Largest element of DIIS residual : -0.60255864E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.59550626E-05. + Largest element of DIIS residual : -0.53830148E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.48543427E-05. + Largest element of DIIS residual : -0.44508827E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.40338281E-05. + Largest element of DIIS residual : -0.31962234E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.33828316E-05. + Largest element of DIIS residual : -0.30200384E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.26604394E-05. + Largest element of DIIS residual : -0.19987962E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.22221635E-05. + Largest element of DIIS residual : -0.16960694E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.15088257E-05. + Largest element of DIIS residual : -0.12178575E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.11793501E-05. + Largest element of DIIS residual : -0.84831130E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.86777552E-06. + Largest element of DIIS residual : -0.70449011E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.54844430E-06. + Largest element of DIIS residual : -0.45153773E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.52864045E-06. + Largest element of DIIS residual : -0.46200688E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.39338243E-06. + Largest element of DIIS residual : -0.35287193E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.37221345E-06. + Largest element of DIIS residual : -0.31729090E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.31432649E-06. + Largest element of DIIS residual : -0.28282098E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.26745081E-06. + Largest element of DIIS residual : -0.20908105E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.23197514E-06. + Largest element of DIIS residual : -0.19893213E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.15163514E-06. + Largest element of DIIS residual : -0.11930434E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.12717342E-06. + Largest element of DIIS residual : -0.92691211E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.78613515E-07. + Largest element of DIIS residual : -0.61240116E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.58067566E-07. + Largest element of DIIS residual : -0.39873669E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.42526238E-07. + Largest element of DIIS residual : -0.39618227E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.31137151E-07. + Largest element of DIIS residual : -0.25370278E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.32950856E-07. + Largest element of DIIS residual : -0.31445919E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.25910683E-07. + Largest element of DIIS residual : -0.23485695E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : -0.24576867E-07. + Largest element of DIIS residual : -0.21006977E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : -0.20371713E-07. + Largest element of DIIS residual : -0.18446619E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : -0.17348475E-07. + Largest element of DIIS residual : -0.11705004E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : -0.13399492E-07. + Largest element of DIIS residual : -0.95145565E-08. + Perturbed Lambda equations converged in 55 iterations. + Dominant contributions to perturbed wavefunction: + 41 41 114 81 0.0592658125 ABAB + 41 41 81 114 0.0592658125 ABAB + 28 0 114 0 0.0547054493 AA + 41 0 47 0 0.0507019989 AA + 41 41 114 57 0.0503608858 ABAB + 41 41 57 114 0.0503608858 ABAB + 39 0 50 0 -0.0480203782 AA + 28 0 112 0 0.0465128152 AA + 39 0 49 0 0.0451238024 AA + 41 0 45 0 0.0429690236 AA + 41 41 114 108 0.0372720620 ABAB + 41 41 108 114 0.0372720620 ABAB + 41 41 114 92 0.0371685049 ABAB + 41 41 92 114 0.0371685049 ABAB + 41 41 114 85 0.0347446664 ABAB + 41 41 85 114 0.0347446664 ABAB + 41 27 81 44 -0.0318459149 ABAB + 27 41 44 81 -0.0318459149 ABAB + 40 0 49 0 0.0317210301 AA + 41 41 112 81 0.0292028305 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 6) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 57.6 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 6, 19) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 24) + @FORMDXIJ-I, Using CC response density for pair ( 10, 23) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.6033248942 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 286776.68/ 9121.17 seconds. +--executable xsdcc finished with status 0 in 9121.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.01/ 4.14 seconds. +--executable xanti finished with status 0 in 4.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.83/ 2.13 seconds. +--executable xbcktrn finished with status 0 in 2.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 -0.0134817081 + C #2 0.0000000000 0.0000000000 0.0073403503 + C #3 1 -0.0020307752 0.0052486089 -0.0045530509 + C #3 2 0.0020307752 -0.0052486089 -0.0045530509 + C #4 0.0000000000 0.0000000000 0.0500138232 + O #5 0.0000000000 0.0000000000 -0.0011547995 + O #6 1 -0.0000639614 -0.0013481764 0.0017355393 + O #6 2 0.0000639614 0.0013481764 0.0017355393 + O #7 0.0000000000 0.0000000000 -0.0370826429 + + + Evaluation of 2e integral derivatives required 94.71 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0134817081 0.0073403503 + -0.0040615504 0.0104972178 -0.0091061017 + 0.0500138232 -0.0011547995 -0.0001279229 + -0.0026963529 0.0034710786 -0.0370826429 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.67/ 53.67 seconds. +--executable xvdint finished with status 0 in 53.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 9949654 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 15.4 seconds. + Transformation of remaining indices required 200.8 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 7) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 7) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12156721E-01. + Largest element of DIIS residual : -0.12156721E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.67234884E-02. + Largest element of DIIS residual : -0.38600515E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.27726555E-02. + Largest element of DIIS residual : -0.20672627E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14364520E-02. + Largest element of DIIS residual : -0.93349053E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.10878427E-02. + Largest element of DIIS residual : -0.70563922E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.65420845E-03. + Largest element of DIIS residual : -0.42041803E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.64820753E-03. + Largest element of DIIS residual : -0.47839754E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.52524890E-03. + Largest element of DIIS residual : -0.42147796E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.43438354E-03. + Largest element of DIIS residual : -0.32307552E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.39397920E-03. + Largest element of DIIS residual : -0.34098595E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.24478949E-03. + Largest element of DIIS residual : -0.12078625E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.22100387E-03. + Largest element of DIIS residual : -0.10057019E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.82828998E-04. + Largest element of DIIS residual : 0.37416125E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.67135584E-04. + Largest element of DIIS residual : 0.25265928E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.29103455E-04. + Largest element of DIIS residual : -0.14227796E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.16238331E-04. + Largest element of DIIS residual : 0.12723563E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.15013125E-04. + Largest element of DIIS residual : -0.87573937E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.10688890E-04. + Largest element of DIIS residual : 0.76690121E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.87430635E-05. + Largest element of DIIS residual : 0.78749364E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.61544068E-05. + Largest element of DIIS residual : 0.50065417E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.55950167E-05. + Largest element of DIIS residual : 0.35884783E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.20481162E-05. + Largest element of DIIS residual : 0.14109798E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.14638195E-05. + Largest element of DIIS residual : 0.73618488E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.62959178E-06. + Largest element of DIIS residual : 0.44974330E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.37352317E-06. + Largest element of DIIS residual : 0.30899545E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.25677676E-06. + Largest element of DIIS residual : 0.20037199E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.15218695E-06. + Largest element of DIIS residual : -0.14680052E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.14637790E-06. + Largest element of DIIS residual : 0.13735239E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.10073866E-06. + Largest element of DIIS residual : 0.81915795E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.10725132E-06. + Largest element of DIIS residual : 0.72306040E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.83814870E-07. + Largest element of DIIS residual : 0.55427369E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.56580809E-07. + Largest element of DIIS residual : 0.26766898E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.43491094E-07. + Largest element of DIIS residual : 0.29007989E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.14681228E-07. + Largest element of DIIS residual : 0.82681658E-08. + Perturbed amplitude equations converged in 34 iterations. + Dominant contributions to perturbed wavefunction: + 26 0 112 0 0.0211730627 AA + 39 0 42 0 -0.0211643524 AA + 39 0 50 0 -0.0192700095 AA + 23 0 111 0 0.0188833937 AA + 40 0 55 0 -0.0176521279 AA + 40 0 107 0 -0.0168122136 AA + 38 0 49 0 -0.0159883455 AA + 26 0 111 0 -0.0141238437 AA + 38 0 50 0 0.0125106459 AA + 39 0 46 0 -0.0120490152 AA + 40 0 91 0 0.0112748833 AA + 39 0 43 0 0.0109000114 AA + 40 0 53 0 0.0104226874 AA + 39 0 54 0 -0.0102201415 AA + 26 0 114 0 0.0100578964 AA + 23 0 112 0 -0.0100121743 AA + 35 0 50 0 0.0097359790 AA + 35 35 115 107 0.0086544681 ABAB + 35 35 107 115 0.0086544681 ABAB + 39 0 53 0 -0.0086336357 AA + norm of converged amps 0.24539680975379718 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 38 is mixed with 1 degenerate partners by the perturbation. + 24 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 25 + 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 232621.82 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.13002417E-01. + Largest element of DIIS residual : -0.13002417E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.68505744E-02. + Largest element of DIIS residual : -0.33971471E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.34763785E-02. + Largest element of DIIS residual : -0.25757897E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14056061E-02. + Largest element of DIIS residual : -0.98318601E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.16698088E-02. + Largest element of DIIS residual : -0.13309685E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.12226954E-02. + Largest element of DIIS residual : -0.89937149E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11825252E-02. + Largest element of DIIS residual : -0.94264500E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.96645223E-03. + Largest element of DIIS residual : -0.74929072E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.75020337E-03. + Largest element of DIIS residual : -0.49390686E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.62211411E-03. + Largest element of DIIS residual : -0.46882979E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.28867012E-03. + Largest element of DIIS residual : -0.10949236E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.24058776E-03. + Largest element of DIIS residual : -0.10778181E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.76092097E-04. + Largest element of DIIS residual : 0.42400749E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.78439500E-04. + Largest element of DIIS residual : 0.24194606E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.43690633E-04. + Largest element of DIIS residual : -0.28257042E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.30525966E-04. + Largest element of DIIS residual : 0.13027829E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.26966177E-04. + Largest element of DIIS residual : -0.17842576E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.12990535E-04. + Largest element of DIIS residual : 0.82083909E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.12632082E-04. + Largest element of DIIS residual : 0.89509113E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.64547126E-05. + Largest element of DIIS residual : 0.54292456E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.60252026E-05. + Largest element of DIIS residual : 0.46394114E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.35225068E-05. + Largest element of DIIS residual : -0.20563155E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.17659015E-05. + Largest element of DIIS residual : 0.11199993E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.17239455E-05. + Largest element of DIIS residual : -0.13435613E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.70912543E-06. + Largest element of DIIS residual : -0.63896891E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.78680688E-06. + Largest element of DIIS residual : -0.70196619E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.49636425E-06. + Largest element of DIIS residual : -0.52518403E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.46463459E-06. + Largest element of DIIS residual : -0.35367473E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.44657734E-06. + Largest element of DIIS residual : -0.39424823E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.33229169E-06. + Largest element of DIIS residual : -0.21577117E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.31456068E-06. + Largest element of DIIS residual : -0.26043827E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.18440992E-06. + Largest element of DIIS residual : -0.14129292E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.15756292E-06. + Largest element of DIIS residual : -0.11256076E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.96488950E-07. + Largest element of DIIS residual : -0.85872602E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.49338650E-07. + Largest element of DIIS residual : 0.41976002E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.52455855E-07. + Largest element of DIIS residual : -0.41084712E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.28809249E-07. + Largest element of DIIS residual : 0.19106416E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.32307833E-07. + Largest element of DIIS residual : 0.20051589E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.19208472E-07. + Largest element of DIIS residual : -0.11708813E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.18995081E-07. + Largest element of DIIS residual : 0.93611520E-08. + Perturbed Lambda equations converged in 40 iterations. + Dominant contributions to perturbed wavefunction: + 26 0 112 0 0.0193293917 AA + 39 0 50 0 -0.0158293538 AA + 41 0 42 0 -0.0137305687 AA + 40 0 55 0 -0.0134372040 AA + 26 0 115 0 -0.0124058006 AA + 40 0 107 0 -0.0122152611 AA + 39 0 42 0 -0.0120141843 AA + 23 0 111 0 0.0119608086 AA + 39 0 49 0 0.0117184653 AA + 26 0 111 0 -0.0110987293 AA + 35 35 115 107 0.0096228340 ABAB + 35 35 107 115 0.0096228340 ABAB + 38 0 50 0 0.0093499155 AA + 38 0 49 0 -0.0091661265 AA + 40 0 49 0 -0.0088558012 AA + 40 0 53 0 0.0087553630 AA + 26 0 114 0 0.0087320493 AA + 20 0 115 0 -0.0086758010 AA + 35 26 111 115 0.0084904995 ABAB + 26 35 115 111 0.0084904995 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 7) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 56.6 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000258826 0.00000000028562 -0.00000001203351 0.00000002668792 + 0.00000000000000 -0.00000004097476 0.00000002191019 -0.00000004985564 + -0.00000004163099 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000003152241 -0.00000017547648 -0.00000069311025 + -0.00000074717248 -0.00000000000000 0.00000098403505 -0.00000043459512 + 0.00000384468504 0.00000383988110 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000113881664 -0.00000655019058 + -0.00000169924135 -0.00000655434676 -0.00000000000001 0.00000229667551 + -0.00000977451271 0.00000304502687 0.00000694483412 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0063170336 -0.0517909427 + -0.0079476140 0.0001548676 -0.0069877927 + -0.0033597770 0.0573169508 0.0018351416 + 0.0016933792 -0.0019746543 0.0004791823 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0271149316 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 248797.96/ 7896.90 seconds. +--executable xsdcc finished with status 0 in 7896.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.95/ 4.16 seconds. +--executable xanti finished with status 0 in 4.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.89/ 2.26 seconds. +--executable xbcktrn finished with status 0 in 2.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 -0.0056229860 + C #2 0.0000000000 0.0000000000 -0.0271761353 + C #3 1 0.0000500052 0.0000677297 -0.0000173921 + C #3 2 -0.0000500052 -0.0000677297 -0.0000173921 + C #4 0.0000000000 0.0000000000 0.0000999192 + O #5 0.0000000000 0.0000000000 0.0320410202 + O #6 1 -0.0000585366 -0.0002129070 0.0003539106 + O #6 2 0.0000585366 0.0002129070 0.0003539106 + O #7 0.0000000000 0.0000000000 -0.0000148551 + + + Evaluation of 2e integral derivatives required 95.03 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0056229860 -0.0271761353 + 0.0001000104 0.0001354594 -0.0000347842 + 0.0000999192 0.0320410202 -0.0001170732 + -0.0004258140 0.0007078212 -0.0000148551 + @CHECKOUT-I, Total execution time (CPU/WALL): 95.00/ 53.80 seconds. +--executable xvdint finished with status 0 in 53.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 18021541 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 26.6 seconds. + Transformation of remaining indices required 201.7 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 8) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 8) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 151.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.35670821E-01. + Largest element of DIIS residual : 0.35670821E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.20860016E-01. + Largest element of DIIS residual : 0.54357989E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.84512612E-02. + Largest element of DIIS residual : 0.46257561E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.26512743E-02. + Largest element of DIIS residual : 0.16083846E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.35253626E-02. + Largest element of DIIS residual : 0.19658587E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.23163351E-02. + Largest element of DIIS residual : 0.11355619E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.18530973E-02. + Largest element of DIIS residual : 0.11365677E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.13699351E-02. + Largest element of DIIS residual : 0.95549305E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.87936877E-03. + Largest element of DIIS residual : 0.57141880E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.81090144E-03. + Largest element of DIIS residual : 0.55369247E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.34841019E-03. + Largest element of DIIS residual : 0.21946414E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.37657221E-03. + Largest element of DIIS residual : 0.13527720E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.16058545E-03. + Largest element of DIIS residual : 0.83753926E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.12431121E-03. + Largest element of DIIS residual : -0.74314632E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.70499522E-04. + Largest element of DIIS residual : -0.66064357E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.62723628E-04. + Largest element of DIIS residual : -0.57503666E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.56264802E-04. + Largest element of DIIS residual : -0.47554906E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.40755742E-04. + Largest element of DIIS residual : -0.27578811E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.28675442E-04. + Largest element of DIIS residual : -0.17572011E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.15319147E-04. + Largest element of DIIS residual : -0.89897093E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.99945165E-05. + Largest element of DIIS residual : -0.62754480E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.55923804E-05. + Largest element of DIIS residual : -0.33066252E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.30904010E-05. + Largest element of DIIS residual : -0.23779814E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.22547286E-05. + Largest element of DIIS residual : 0.17043066E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.19342579E-05. + Largest element of DIIS residual : -0.14280784E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.97279445E-06. + Largest element of DIIS residual : 0.81825493E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.10775028E-05. + Largest element of DIIS residual : -0.82871687E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.56953193E-06. + Largest element of DIIS residual : -0.45645963E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.40192287E-06. + Largest element of DIIS residual : -0.36650459E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.33048527E-06. + Largest element of DIIS residual : -0.27852336E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.27586448E-06. + Largest element of DIIS residual : -0.23161795E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.20284525E-06. + Largest element of DIIS residual : -0.14798258E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.14529488E-06. + Largest element of DIIS residual : -0.96926757E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.81777959E-07. + Largest element of DIIS residual : -0.48918716E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.42905054E-07. + Largest element of DIIS residual : -0.24846295E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.21085392E-07. + Largest element of DIIS residual : -0.16596119E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.14046203E-07. + Largest element of DIIS residual : -0.12235712E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.92979864E-08. + Largest element of DIIS residual : -0.81372999E-08. + Perturbed amplitude equations converged in 38 iterations. + Dominant contributions to perturbed wavefunction: + 24 0 113 0 -0.0328557251 AA + 23 0 111 0 0.0286704923 AA + 39 0 42 0 0.0265840423 AA + 41 0 47 0 -0.0263993132 AA + 28 0 114 0 -0.0263993132 AA + 39 0 50 0 0.0263843808 AA + 38 0 49 0 -0.0214783972 AA + 38 0 50 0 0.0205138170 AA + 26 0 111 0 -0.0201566192 AA + 39 0 53 0 0.0191842380 AA + 37 0 44 0 0.0185668714 AA + 41 0 42 0 0.0178242377 AA + 39 0 49 0 -0.0176789620 AA + 41 0 45 0 -0.0174923331 AA + 28 0 112 0 -0.0174923331 AA + 39 0 46 0 0.0170156453 AA + 23 0 114 0 0.0168332871 AA + 37 0 48 0 -0.0163742101 AA + 40 0 49 0 -0.0161746969 AA + 40 0 54 0 0.0155286559 AA + norm of converged amps 0.37301303119587687 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 38 is mixed with 1 degenerate partners by the perturbation. + 24 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 25 + 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 230729.89 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.38310602E-01. + Largest element of DIIS residual : 0.38310602E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.23942031E-01. + Largest element of DIIS residual : 0.50838256E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.78286935E-02. + Largest element of DIIS residual : 0.43497373E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.30884594E-02. + Largest element of DIIS residual : 0.24033728E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.34346541E-02. + Largest element of DIIS residual : 0.23822647E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.24012904E-02. + Largest element of DIIS residual : 0.15218196E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.19148437E-02. + Largest element of DIIS residual : 0.13725655E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.14573631E-02. + Largest element of DIIS residual : 0.10967379E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.92608254E-03. + Largest element of DIIS residual : 0.62292256E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.83101279E-03. + Largest element of DIIS residual : 0.58995021E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.38070686E-03. + Largest element of DIIS residual : 0.22471540E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.36731968E-03. + Largest element of DIIS residual : 0.16728266E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.17875649E-03. + Largest element of DIIS residual : 0.11421287E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.15611263E-03. + Largest element of DIIS residual : -0.68567663E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.90421076E-04. + Largest element of DIIS residual : -0.71582763E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.62419279E-04. + Largest element of DIIS residual : -0.59100326E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.58789880E-04. + Largest element of DIIS residual : -0.49201809E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.44903677E-04. + Largest element of DIIS residual : -0.34883050E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.33076459E-04. + Largest element of DIIS residual : -0.18165267E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.19879800E-04. + Largest element of DIIS residual : 0.14693005E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.21669407E-04. + Largest element of DIIS residual : 0.93317648E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.16383905E-04. + Largest element of DIIS residual : 0.13810891E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.10067283E-04. + Largest element of DIIS residual : 0.65018796E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.10768687E-04. + Largest element of DIIS residual : 0.68499172E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.39816511E-05. + Largest element of DIIS residual : 0.23044030E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.31553952E-05. + Largest element of DIIS residual : 0.16535458E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.13493612E-05. + Largest element of DIIS residual : -0.12257974E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.11662605E-05. + Largest element of DIIS residual : -0.11981703E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.12018071E-05. + Largest element of DIIS residual : 0.12868104E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10247451E-05. + Largest element of DIIS residual : -0.84829583E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.10379414E-05. + Largest element of DIIS residual : 0.84381055E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.70760054E-06. + Largest element of DIIS residual : 0.51610420E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.70903415E-06. + Largest element of DIIS residual : 0.47573916E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.52761106E-06. + Largest element of DIIS residual : 0.37708296E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.34614780E-06. + Largest element of DIIS residual : 0.19339039E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.32422573E-06. + Largest element of DIIS residual : 0.24982754E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.16993533E-06. + Largest element of DIIS residual : 0.12201867E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.17943748E-06. + Largest element of DIIS residual : 0.13231584E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.11652163E-06. + Largest element of DIIS residual : 0.81073831E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.10910234E-06. + Largest element of DIIS residual : 0.58357132E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.77514246E-07. + Largest element of DIIS residual : 0.57766340E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.43439888E-07. + Largest element of DIIS residual : -0.44251705E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.44811121E-07. + Largest element of DIIS residual : -0.35985405E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.33984526E-07. + Largest element of DIIS residual : -0.26199735E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.25833906E-07. + Largest element of DIIS residual : 0.16901391E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.13825531E-07. + Largest element of DIIS residual : 0.12337349E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.15293581E-07. + Largest element of DIIS residual : 0.10822075E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.14906854E-07. + Largest element of DIIS residual : 0.14801218E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.11162451E-07. + Largest element of DIIS residual : 0.81401829E-08. + Perturbed Lambda equations converged in 49 iterations. + Dominant contributions to perturbed wavefunction: + 39 0 50 0 0.0219606443 AA + 41 0 42 0 0.0199375011 AA + 24 0 113 0 -0.0184747944 AA + 39 0 42 0 0.0184513458 AA + 38 0 50 0 0.0180388457 AA + 39 0 49 0 -0.0177065913 AA + 23 0 111 0 0.0175714211 AA + 26 0 111 0 -0.0171750437 AA + 41 0 47 0 -0.0170081021 AA + 28 0 114 0 -0.0170081021 AA + 24 22 47 113 -0.0169466475 ABAB + 22 24 113 47 -0.0169466475 ABAB + 40 0 49 0 -0.0169237571 AA + 24 22 113 47 -0.0163881781 ABAB + 22 24 47 113 -0.0163881781 ABAB + 37 24 113 113 0.0163658115 ABAB + 24 37 113 113 0.0163658115 ABAB + 39 0 53 0 0.0159440370 AA + 41 0 45 0 -0.0153514355 AA + 28 0 112 0 -0.0153514355 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 8) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 57.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 + 0.00000000095438 -0.00000000054742 0.00000000353352 0.00000002881885 + 0.00000000000000 -0.00000008249045 0.00000000744964 0.00000005123105 + 0.00000003317678 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 0.00000000723096 0.00000032193792 0.00000142147649 + -0.00000037717007 -0.00000000000000 0.00000218494872 0.00000034414094 + -0.00000377280196 -0.00000214051418 -0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00000069216857 0.00000380217669 + -0.00000074483670 -0.00000618000555 -0.00000000000000 0.00001378984308 + 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0.00037254199670 -0.00249722698399 0.00186744363385 -0.00070733536462 + 0.00000003317678 -0.00000214051418 -0.00000621917040 0.00000060768805 + 0.00000105022850 0.00000026660984 -0.00000119207176 0.00002223743293 + -0.00000290686078 0.00000692108302 -0.00000736862851 -0.00007588309683 + -0.00009485817709 -0.00000009713985 0.00002954010656 0.00007092742199 + -0.00008819830051 0.00012413604024 0.00030515927303 -0.00014968528756 + 0.00061234872821 -0.00084749019146 0.00008481491195 0.00046431185300 + 0.00014375482060 -0.00104543327469 -0.00070733536454 0.00160985867718 + oo -2.2852718578591350E-003 + oo 1.6558684734457230E-003 + oo -7.1944589772164752E-003 + oo -2.7577489678388598E-003 + oo 2.8373601287381440E-003 + oo -9.6960059592228801E-004 + oo 6.2832678339614322E-004 + oo 2.2098884990000554E-003 + oo 2.1761388852976050E-003 + oo -2.5008496585312403E-003 + oo 6.3416672673334887E-004 + Calculation of the contributions of to dI(i,a)/dx required 48.6 seconds. + First-order Z-vector 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-0.0044856735 + 0.0014486098 0.0017444041 0.0819629911 + -0.0060106635 0.0091415859 -0.0006345944 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.2219978664 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 249433.84/ 7943.96 seconds. +--executable xsdcc finished with status 0 in 7944.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.28/ 4.11 seconds. +--executable xanti finished with status 0 in 4.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.54/ 2.12 seconds. +--executable xbcktrn finished with status 0 in 2.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 -0.0052797400 + C #2 0.0000000000 0.0000000000 0.0020272948 + C #3 1 -0.0261590929 -0.0008831230 0.0021639846 + C #3 2 0.0261590929 0.0008831230 0.0021639846 + C #4 0.0000000000 0.0000000000 0.0006343707 + O #5 0.0000000000 0.0000000000 -0.0000262776 + O #6 1 0.0308154139 0.0006827991 -0.0009554200 + O #6 2 -0.0308154139 -0.0006827991 -0.0009554200 + O #7 0.0000000000 0.0000000000 0.0002272228 + + + Evaluation of 2e integral derivatives required 94.49 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0052797400 0.0020272948 + -0.0523181858 -0.0017662460 0.0043279693 + 0.0006343707 -0.0000262776 0.0616308278 + 0.0013655982 -0.0019108400 0.0002272228 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.46/ 53.83 seconds. +--executable xvdint finished with status 0 in 53.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 18251276 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 26.8 seconds. + Transformation of remaining indices required 206.7 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 9) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 9) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 152.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.63051468E-01. + Largest element of DIIS residual : -0.63051468E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.72703380E-01. + Largest element of DIIS residual : 0.27167352E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.18347914E-01. + Largest element of DIIS residual : 0.15372232E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.13040449E-01. + Largest element of DIIS residual : 0.61485732E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.61061534E-02. + Largest element of DIIS residual : 0.32458421E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.22187596E-02. + Largest element of DIIS residual : -0.16883974E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.20918402E-02. + Largest element of DIIS residual : -0.17634727E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.16303041E-02. + Largest element of DIIS residual : -0.14633814E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.13486782E-02. + Largest element of DIIS residual : -0.10070506E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.11080231E-02. + Largest element of DIIS residual : -0.92018865E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.70549604E-03. + Largest element of DIIS residual : 0.36471605E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.51256549E-03. + Largest element of DIIS residual : 0.24214968E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.20489100E-03. + Largest element of DIIS residual : 0.14717854E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.17885716E-03. + Largest element of DIIS residual : 0.15465377E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.11881754E-03. + Largest element of DIIS residual : 0.10683304E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.11378214E-03. + Largest element of DIIS residual : 0.10388691E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.90788154E-04. + Largest element of DIIS residual : 0.74222742E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.73970378E-04. + Largest element of DIIS residual : 0.60006571E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.62180071E-04. + Largest element of DIIS residual : 0.48400440E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.41537438E-04. + Largest element of DIIS residual : 0.27152511E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.30953729E-04. + Largest element of DIIS residual : 0.18329757E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.15054757E-04. + Largest element of DIIS residual : -0.12765883E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.10897497E-04. + Largest element of DIIS residual : -0.83258597E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.10945510E-04. + Largest element of DIIS residual : -0.95796364E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.68434592E-05. + Largest element of DIIS residual : -0.58775036E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.64914993E-05. + Largest element of DIIS residual : -0.50219195E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.41631624E-05. + Largest element of DIIS residual : -0.31096586E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.30672654E-05. + Largest element of DIIS residual : 0.31263260E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.24439098E-05. + Largest element of DIIS residual : 0.23313341E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.26787371E-05. + Largest element of DIIS residual : 0.22375766E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.23683986E-05. + Largest element of DIIS residual : 0.21303022E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.19774296E-05. + Largest element of DIIS residual : 0.15650192E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.17385725E-05. + Largest element of DIIS residual : 0.12949188E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.96568649E-06. + Largest element of DIIS residual : 0.58565599E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.84455346E-06. + Largest element of DIIS residual : 0.43188205E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.49658915E-06. + Largest element of DIIS residual : -0.50765928E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.40442545E-06. + Largest element of DIIS residual : -0.35201642E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.39134390E-06. + Largest element of DIIS residual : -0.34946223E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.24342114E-06. + Largest element of DIIS residual : -0.21883366E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.18675549E-06. + Largest element of DIIS residual : -0.98883445E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.10705428E-06. + Largest element of DIIS residual : -0.85933331E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.64176372E-07. + Largest element of DIIS residual : 0.36616562E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.44447069E-07. + Largest element of DIIS residual : -0.32219532E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.26908797E-07. + Largest element of DIIS residual : 0.25770133E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.29470971E-07. + Largest element of DIIS residual : 0.31698847E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.26676892E-07. + Largest element of DIIS residual : 0.22348992E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.27763900E-07. + Largest element of DIIS residual : 0.27794592E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.19401486E-07. + Largest element of DIIS residual : 0.16808567E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.17004794E-07. + Largest element of DIIS residual : 0.14097799E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : 0.12481986E-07. + Largest element of DIIS residual : 0.10118610E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : 0.81695828E-08. + Largest element of DIIS residual : 0.50437681E-08. + Perturbed amplitude equations converged in 51 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 0.2391810017 AA + 41 0 47 0 0.2382739265 AA + 41 0 45 0 0.1683967859 AA + 28 0 112 0 0.1675057937 AA + 39 0 44 0 0.0787125543 AA + 25 0 111 0 0.0783001717 AA + 35 0 49 0 0.0725001593 AA + 38 0 45 0 0.0715931697 AA + 35 0 50 0 -0.0702267945 AA + 28 0 115 0 -0.0685262454 AA + 41 0 48 0 -0.0669799448 AA + 39 0 47 0 0.0631234317 AA + 26 0 111 0 -0.0621986433 AA + 41 0 56 0 -0.0616144164 AA + 25 0 114 0 0.0593096642 AA + 28 0 118 0 -0.0545285553 AA + 38 0 44 0 -0.0541407673 AA + 35 0 42 0 -0.0489337447 AA + 26 0 112 0 0.0475502544 AA + 28 0 111 0 0.0450166949 AA + norm of converged amps 0.78937919380487698 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 23 is mixed with 4 degenerate partners by the perturbation. + 7 8 10 11 + 2 2 2 2 + @GTSPECIN-I, Orbital 24 is mixed with 5 degenerate partners by the perturbation. + 7 8 9 10 11 + 2 2 2 2 2 + @GTSPECIN-I, Orbital 25 is mixed with 3 degenerate partners by the perturbation. + 9 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 10 11 + 2 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 14 15 16 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 3 degenerate partners by the perturbation. + 17 18 19 + 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 3 degenerate partners by the perturbation. + 21 23 24 + 1 1 1 + @GTSPECIN-I, Orbital 36 is mixed with 3 degenerate partners by the perturbation. + 22 23 24 + 1 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 22 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 5 degenerate partners by the perturbation. + 22 23 24 25 26 + 1 1 1 1 1 + @GTSPECIN-I, Orbital 39 is mixed with 4 degenerate partners by the perturbation. + 23 24 25 26 + 1 1 1 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 329094.00 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.49696850E-01. + Largest element of DIIS residual : -0.49696850E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.54196462E-01. + Largest element of DIIS residual : 0.22394542E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.13663136E-01. + Largest element of DIIS residual : 0.12391716E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.10041411E-01. + Largest element of DIIS residual : 0.56725676E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.53376921E-02. + Largest element of DIIS residual : 0.33974189E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.22996766E-02. + Largest element of DIIS residual : -0.15751185E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.16362427E-02. + Largest element of DIIS residual : -0.14794036E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.13225759E-02. + Largest element of DIIS residual : -0.12324651E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.10940424E-02. + Largest element of DIIS residual : -0.89944994E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.90707649E-03. + Largest element of DIIS residual : -0.77988920E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.63106669E-03. + Largest element of DIIS residual : 0.40500267E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.42460265E-03. + Largest element of DIIS residual : 0.34938034E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.29901896E-03. + Largest element of DIIS residual : 0.22514242E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.24429845E-03. + Largest element of DIIS residual : 0.19874645E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.15980960E-03. + Largest element of DIIS residual : 0.13572678E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.14204304E-03. + Largest element of DIIS residual : 0.12407767E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.11046589E-03. + Largest element of DIIS residual : 0.92089984E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.88631810E-04. + Largest element of DIIS residual : 0.73450362E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.75646821E-04. + Largest element of DIIS residual : 0.66528668E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.58511273E-04. + Largest element of DIIS residual : 0.47483359E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.50401260E-04. + Largest element of DIIS residual : 0.41783317E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.33082242E-04. + Largest element of DIIS residual : 0.26011870E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.27608140E-04. + Largest element of DIIS residual : 0.21413911E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.20029872E-04. + Largest element of DIIS residual : 0.16136673E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.14007838E-04. + Largest element of DIIS residual : 0.96421762E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.11256064E-04. + Largest element of DIIS residual : 0.94133109E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.75033893E-05. + Largest element of DIIS residual : 0.53115263E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.68690929E-05. + Largest element of DIIS residual : 0.61241276E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.51563195E-05. + Largest element of DIIS residual : 0.49059956E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.50236050E-05. + Largest element of DIIS residual : 0.43688220E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.45342363E-05. + Largest element of DIIS residual : 0.43547318E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.38982734E-05. + Largest element of DIIS residual : 0.34671522E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.36408343E-05. + Largest element of DIIS residual : 0.31665145E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.26060657E-05. + Largest element of DIIS residual : 0.21017244E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.22465046E-05. + Largest element of DIIS residual : 0.17144345E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.14680423E-05. + Largest element of DIIS residual : 0.11243183E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.10187108E-05. + Largest element of DIIS residual : -0.84733542E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.83670582E-06. + Largest element of DIIS residual : -0.76466399E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.61161409E-06. + Largest element of DIIS residual : -0.52403204E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.46186849E-06. + Largest element of DIIS residual : 0.44914596E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.32811812E-06. + Largest element of DIIS residual : 0.31678419E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.33112199E-06. + Largest element of DIIS residual : 0.32114394E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.29901823E-06. + Largest element of DIIS residual : 0.30975509E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.25919610E-06. + Largest element of DIIS residual : 0.23331103E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.24469679E-06. + Largest element of DIIS residual : 0.22360223E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.19132378E-06. + Largest element of DIIS residual : 0.14134879E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.16111283E-06. + Largest element of DIIS residual : 0.12767445E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.10686413E-06. + Largest element of DIIS residual : 0.72520722E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.72812140E-07. + Largest element of DIIS residual : 0.48192827E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : 0.55006699E-07. + Largest element of DIIS residual : 0.40958408E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : 0.34182822E-07. + Largest element of DIIS residual : 0.27561981E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 52 iterations: + Largest element of residual vector : 0.34202990E-07. + Largest element of DIIS residual : 0.31287382E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 53 iterations: + Largest element of residual vector : 0.25154491E-07. + Largest element of DIIS residual : 0.22581198E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 54 iterations: + Largest element of residual vector : 0.27809818E-07. + Largest element of DIIS residual : 0.21364024E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 55 iterations: + Largest element of residual vector : 0.21328363E-07. + Largest element of DIIS residual : 0.18009227E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 56 iterations: + Largest element of residual vector : 0.17521918E-07. + Largest element of DIIS residual : 0.12126515E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 57 iterations: + Largest element of residual vector : 0.14109872E-07. + Largest element of DIIS residual : 0.91405018E-08. + Perturbed Lambda equations converged in 57 iterations. + Dominant contributions to perturbed wavefunction: + 28 0 114 0 0.1695955389 AA + 41 0 47 0 0.1678692987 AA + 28 0 112 0 0.1227838080 AA + 41 0 45 0 0.1220654317 AA + 35 0 49 0 0.0655311559 AA + 35 0 50 0 -0.0583116523 AA + 38 0 45 0 0.0489762124 AA + 41 0 48 0 -0.0486120066 AA + 28 0 115 0 -0.0480459310 AA + 41 0 56 0 -0.0447698692 AA + 25 0 111 0 0.0434457492 AA + 39 0 44 0 0.0424305894 AA + 40 0 42 0 -0.0391814745 AA + 28 0 118 0 -0.0389914552 AA + 25 0 114 0 0.0368705225 AA + 39 0 47 0 0.0359753299 AA + 35 0 42 0 -0.0355524245 AA + 28 0 111 0 0.0335052880 AA + 35 0 53 0 -0.0327168304 AA + 35 0 55 0 0.0319038005 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 9) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 57.4 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 6, 19) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 7, 23) + @FORMDXIJ-I, Using CC response density for pair ( 7, 24) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 8, 23) + @FORMDXIJ-I, Using CC response density for pair ( 8, 24) + @FORMDXIJ-I, Using CC response density for pair ( 9, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 24) + @FORMDXIJ-I, Using CC response density for pair ( 9, 25) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 10, 23) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 10, 25) + @FORMDXIJ-I, Using CC response density for pair ( 10, 26) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 11, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 11, 26) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000978561 -0.00000027737969 -0.00000033038447 -0.00000006885653 + 0.00000008612288 -0.00000013120234 -0.00000019564545 0.00000001786928 + -0.00000003028081 0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000000000 0.00000014224219 0.00000693015406 0.00000986056103 + 0.00000196755147 -0.00000211918202 0.00000363809008 0.00000512398446 + -0.00000170739662 0.00000182475380 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000090067735 -0.00001681489317 + -0.00008768082717 -0.00000798868041 -0.00001255251503 -0.00001874521173 + -0.00002862552419 0.00000674027101 0.00000748904035 0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000185850287 + 0.00001754918091 -0.00003933001698 -0.00001223082664 0.00001669883924 + -0.00005429935940 0.00002500508235 0.00000663089146 -0.00001432570949 + 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000094702899 -0.00002658591958 -0.00003000770787 -0.00000382985080 + -0.00000187028818 -0.00001037847005 -0.00001078845241 0.00000044971656 + 0.00000084019662 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00003246598840 -0.00000324000645 -0.00001471381377 + -0.00001188548041 -0.00000642221005 -0.00001514111728 -0.00003912612925 + -0.00000039848250 0.00000094627072 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00004592914289 -0.00002895921060 + -0.00006175704272 -0.00002187625922 0.00000465117281 -0.00004708168772 + -0.00004422391180 -0.00000282641442 0.00000884961924 -0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000969975768 + -0.00004974877514 -0.00027028723505 -0.00003144409142 -0.00001760041516 + -0.00005932473885 -0.00007670031894 0.00000116773231 0.00000905245818 + -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00001506698875 -0.00009200640062 0.00021473122620 0.00010497033370 + -0.00001386853560 0.00013711683001 -0.00011522763708 -0.00002301545731 + 0.00004100545785 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00002144898612 -0.00012734128309 0.00008162681210 + 0.00002495020659 0.00008751607338 -0.00000281535918 -0.00002794163150 + -0.00000101903542 0.00002468716616 -0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00003112068161 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -2.0140024826 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 351786.88/ 11164.93 seconds. +--executable xsdcc finished with status 0 in 11164.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.16/ 4.18 seconds. +--executable xanti finished with status 0 in 4.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.59/ 2.13 seconds. +--executable xbcktrn finished with status 0 in 2.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0016364540 + C #2 0.0000000000 0.0000000000 -0.0015389495 + C #3 1 -0.0015974557 -0.0365894950 0.0043702852 + C #3 2 0.0015974557 0.0365894950 0.0043702852 + C #4 0.0000000000 0.0000000000 -0.0086686094 + O #5 0.0000000000 0.0000000000 -0.0004412261 + O #6 1 0.0001374965 0.0348024038 0.0004629149 + O #6 2 -0.0001374965 -0.0348024038 0.0004629149 + O #7 0.0000000000 0.0000000000 -0.0006540691 + + + Evaluation of 2e integral derivatives required 95.27 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0016364540 -0.0015389495 + -0.0031949114 -0.0731789901 0.0087405703 + -0.0086686094 -0.0004412261 0.0002749930 + 0.0696048076 0.0009258298 -0.0006540691 + @CHECKOUT-I, Total execution time (CPU/WALL): 95.24/ 53.87 seconds. +--executable xvdint finished with status 0 in 53.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 18220236 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 26.9 seconds. + Transformation of remaining indices required 203.3 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 10) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 10) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 150.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.13058111E+00. + Largest element of DIIS residual : -0.13058111E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.11963806E+00. + Largest element of DIIS residual : -0.40427055E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.37320157E-01. + Largest element of DIIS residual : -0.30540520E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.22511955E-01. + Largest element of DIIS residual : -0.66294058E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.79166109E-02. + Largest element of DIIS residual : 0.59695707E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.49096870E-02. + Largest element of DIIS residual : 0.40022790E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.48042947E-02. + Largest element of DIIS residual : 0.42000909E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.37616587E-02. + Largest element of DIIS residual : 0.29692149E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.29243698E-02. + Largest element of DIIS residual : 0.19897016E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.21216498E-02. + Largest element of DIIS residual : 0.13235239E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.97158542E-03. + Largest element of DIIS residual : -0.54783540E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.59504853E-03. + Largest element of DIIS residual : -0.33677121E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.24236847E-03. + Largest element of DIIS residual : -0.21475019E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.24622290E-03. + Largest element of DIIS residual : -0.24327361E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.17873779E-03. + Largest element of DIIS residual : -0.16164097E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.19112523E-03. + Largest element of DIIS residual : -0.18052772E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.16008269E-03. + Largest element of DIIS residual : -0.12977400E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.14299584E-03. + Largest element of DIIS residual : -0.97234309E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.10710214E-03. + Largest element of DIIS residual : -0.74170034E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.65205215E-04. + Largest element of DIIS residual : -0.43238934E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.47238347E-04. + Largest element of DIIS residual : -0.26608695E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.11618819E-04. + Largest element of DIIS residual : -0.96815383E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.14556695E-04. + Largest element of DIIS residual : -0.98896621E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.73609896E-05. + Largest element of DIIS residual : -0.67076678E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.64589249E-05. + Largest element of DIIS residual : -0.45311154E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.58040654E-05. + Largest element of DIIS residual : -0.45984893E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.48066181E-05. + Largest element of DIIS residual : -0.24721383E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.37125411E-05. + Largest element of DIIS residual : -0.25920523E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.99944409E-06. + Largest element of DIIS residual : 0.75603203E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.11706638E-05. + Largest element of DIIS residual : -0.54401315E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.39334874E-06. + Largest element of DIIS residual : 0.26997212E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.43318400E-06. + Largest element of DIIS residual : -0.40318155E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.29299277E-06. + Largest element of DIIS residual : -0.28316736E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.28590790E-06. + Largest element of DIIS residual : -0.18191470E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.22347834E-06. + Largest element of DIIS residual : -0.21029805E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.12397032E-06. + Largest element of DIIS residual : -0.90777505E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.12429116E-06. + Largest element of DIIS residual : -0.68140930E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.60939417E-07. + Largest element of DIIS residual : -0.33354256E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.48002859E-07. + Largest element of DIIS residual : 0.35203673E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.31682416E-07. + Largest element of DIIS residual : -0.25853852E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.33228948E-07. + Largest element of DIIS residual : 0.32930776E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.21935111E-07. + Largest element of DIIS residual : -0.17067753E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.24455454E-07. + Largest element of DIIS residual : 0.17274965E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.15783247E-07. + Largest element of DIIS residual : 0.11159032E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.78915359E-08. + Largest element of DIIS residual : 0.61621997E-08. + Perturbed amplitude equations converged in 45 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 47 0 -0.4523888393 AA + 28 0 114 0 -0.4518652656 AA + 28 0 112 0 -0.3237598482 AA + 41 0 45 0 -0.3232451470 AA + 41 0 48 0 0.1261861720 AA + 28 0 115 0 0.1252933755 AA + 28 0 118 0 0.1144607963 AA + 41 0 56 0 0.1103698276 AA + 40 0 42 0 0.0798805529 AA + 41 0 44 0 -0.0722720291 AA + 28 0 111 0 -0.0712927617 AA + 40 0 50 0 0.0706008466 AA + 22 0 113 0 -0.0699047145 AA + 23 0 111 0 0.0682761360 AA + 39 0 47 0 -0.0674190061 AA + 25 0 114 0 -0.0663043325 AA + 38 0 47 0 -0.0659019292 AA + 24 0 114 0 -0.0636581393 AA + 38 0 45 0 -0.0612868047 AA + 24 0 112 0 -0.0605617793 AA + norm of converged amps 0.65290144175244780 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 2 2 + @GTSPECIN-I, Orbital 21 is mixed with 3 degenerate partners by the perturbation. + 7 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 22 is mixed with 4 degenerate partners by the perturbation. + 8 9 10 11 + 2 2 2 2 + @GTSPECIN-I, Orbital 23 is mixed with 4 degenerate partners by the perturbation. + 7 8 10 11 + 2 2 2 2 + @GTSPECIN-I, Orbital 24 is mixed with 5 degenerate partners by the perturbation. + 7 8 9 10 11 + 2 2 2 2 2 + @GTSPECIN-I, Orbital 25 is mixed with 5 degenerate partners by the perturbation. + 7 8 9 10 11 + 2 2 2 2 2 + @GTSPECIN-I, Orbital 26 is mixed with 3 degenerate partners by the perturbation. + 7 10 11 + 2 2 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 14 15 16 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 4 degenerate partners by the perturbation. + 17 18 19 20 + 1 1 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 6 degenerate partners by the perturbation. + 20 21 23 24 25 + 26 + 1 1 1 1 1 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 4 degenerate partners by the perturbation. + 22 23 24 25 + 1 1 1 1 + @GTSPECIN-I, Orbital 37 is mixed with 3 degenerate partners by the perturbation. + 22 24 25 + 1 1 1 + @GTSPECIN-I, Orbital 38 is mixed with 6 degenerate partners by the perturbation. + 21 22 23 24 25 + 26 + 1 1 1 1 1 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 6 degenerate partners by the perturbation. + 21 22 23 24 25 + 26 + 1 1 1 1 1 + 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 377685.21 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.10661676E+00. + Largest element of DIIS residual : -0.10661676E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.84799459E-01. + Largest element of DIIS residual : -0.33135690E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.27921343E-01. + Largest element of DIIS residual : -0.25132312E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.16872459E-01. + Largest element of DIIS residual : -0.67635539E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.74520691E-02. + Largest element of DIIS residual : 0.49807050E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.37905619E-02. + Largest element of DIIS residual : 0.33977561E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.37739949E-02. + Largest element of DIIS residual : 0.35471231E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.29462981E-02. + Largest element of DIIS residual : 0.23747314E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.24522978E-02. + Largest element of DIIS residual : 0.17572949E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16855992E-02. + Largest element of DIIS residual : 0.11506315E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.94352418E-03. + Largest element of DIIS residual : -0.44704004E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.52944333E-03. + Largest element of DIIS residual : -0.29230633E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.23517955E-03. + Largest element of DIIS residual : -0.21360088E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.22122676E-03. + Largest element of DIIS residual : -0.21951960E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.16321641E-03. + Largest element of DIIS residual : -0.14775356E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.17081500E-03. + Largest element of DIIS residual : -0.16142400E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.14195867E-03. + Largest element of DIIS residual : -0.12221065E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.12998967E-03. + Largest element of DIIS residual : -0.10553792E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.10782349E-03. + Largest element of DIIS residual : -0.86604667E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.77861871E-04. + Largest element of DIIS residual : -0.58681969E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.61507427E-04. + Largest element of DIIS residual : -0.42906042E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.26249859E-04. + Largest element of DIIS residual : -0.16259512E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.22268261E-04. + Largest element of DIIS residual : -0.14975267E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.12227957E-04. + Largest element of DIIS residual : -0.10209378E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.99343000E-05. + Largest element of DIIS residual : -0.71100204E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.83231827E-05. + Largest element of DIIS residual : -0.76634953E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.71885265E-05. + Largest element of DIIS residual : -0.54827858E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.67201070E-05. + Largest element of DIIS residual : -0.64281089E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.48617721E-05. + Largest element of DIIS residual : -0.43386107E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.45847780E-05. + Largest element of DIIS residual : -0.36685533E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.34196716E-05. + Largest element of DIIS residual : -0.28028936E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.24585144E-05. + Largest element of DIIS residual : -0.15098936E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.17605777E-05. + Largest element of DIIS residual : -0.12128799E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.87402012E-06. + Largest element of DIIS residual : -0.55268780E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.83317553E-06. + Largest element of DIIS residual : -0.60542293E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.39789289E-06. + Largest element of DIIS residual : -0.37126851E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : -0.41222623E-06. + Largest element of DIIS residual : -0.29420290E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : -0.35187356E-06. + Largest element of DIIS residual : -0.28341457E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : -0.27972065E-06. + Largest element of DIIS residual : -0.17580964E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : -0.23685091E-06. + Largest element of DIIS residual : -0.19513677E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : -0.13224188E-06. + Largest element of DIIS residual : -0.10646402E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : -0.12093601E-06. + Largest element of DIIS residual : -0.90659672E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : -0.63784238E-07. + Largest element of DIIS residual : -0.53274064E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : -0.41104408E-07. + Largest element of DIIS residual : -0.27563885E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : -0.29232998E-07. + Largest element of DIIS residual : -0.27680432E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : -0.21820132E-07. + Largest element of DIIS residual : -0.12008555E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : -0.19812710E-07. + Largest element of DIIS residual : -0.19193976E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : -0.11756409E-07. + Largest element of DIIS residual : -0.11240235E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : -0.12226549E-07. + Largest element of DIIS residual : -0.11031166E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 50 iterations: + Largest element of residual vector : -0.10745086E-07. + Largest element of DIIS residual : -0.10045004E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 51 iterations: + Largest element of residual vector : -0.91953033E-08. + Largest element of DIIS residual : -0.60842465E-08. + Perturbed Lambda equations converged in 51 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 47 0 -0.3235733956 AA + 28 0 114 0 -0.3225767984 AA + 41 0 45 0 -0.2360139789 AA + 28 0 112 0 -0.2355994306 AA + 28 0 115 0 0.0917378126 AA + 41 0 48 0 0.0914110523 AA + 28 0 118 0 0.0815874992 AA + 40 0 42 0 0.0788877500 AA + 41 0 56 0 0.0782514032 AA + 39 0 47 0 -0.0588582112 AA + 40 0 50 0 0.0579267341 AA + 25 0 114 0 -0.0570462626 AA + 38 0 47 0 -0.0555088429 AA + 28 28 113 47 -0.0533326390 ABAB + 28 28 47 113 -0.0533326390 ABAB + 24 0 114 0 -0.0527463655 AA + 41 0 44 0 -0.0521098389 AA + 28 0 111 0 -0.0499681955 AA + 40 0 46 0 0.0481097592 AA + 28 0 113 0 0.0429231770 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 10) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 57.8 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 6, 19) + @FORMDXIJ-I, Using CC response density for pair ( 6, 20) + @FORMDXIJ-I, Using CC response density for pair ( 7, 20) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 7, 23) + @FORMDXIJ-I, Using CC response density for pair ( 7, 24) + @FORMDXIJ-I, Using CC response density for pair ( 7, 25) + @FORMDXIJ-I, Using CC response density for pair ( 7, 26) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 8, 23) + @FORMDXIJ-I, Using CC response density for pair ( 8, 24) + @FORMDXIJ-I, Using CC response density for pair ( 8, 25) + @FORMDXIJ-I, Using CC response density for pair ( 9, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 24) + @FORMDXIJ-I, Using CC response density for pair ( 9, 25) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 10, 23) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 10, 25) + @FORMDXIJ-I, Using CC response density for pair ( 10, 26) + @FORMDXIJ-I, Using CC response density for pair ( 11, 21) + @FORMDXIJ-I, Using CC response density for pair ( 11, 22) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 11, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 11, 26) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + -0.00000000000000 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0426298362 0.0254287576 + -0.0463821163 0.0248692389 -0.1782175994 + -0.0358984934 -0.0023236882 0.0073594792 + -0.0475024827 0.1448996551 0.0034815322 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 3.7217886151 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 398044.76/ 12596.65 seconds. +--executable xsdcc finished with status 0 in 12596.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.25/ 4.10 seconds. +--executable xanti finished with status 0 in 4.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 60.99/ 2.11 seconds. +--executable xbcktrn finished with status 0 in 2.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 -0.0164419504 + C #2 0.0000000000 0.0000000000 0.0022783159 + C #3 1 0.0026720968 0.0111445254 -0.0345335523 + C #3 2 -0.0026720968 -0.0111445254 -0.0345335523 + C #4 0.0000000000 0.0000000000 0.0138309506 + O #5 0.0000000000 0.0000000000 0.0010570791 + O #6 1 -0.0000644678 0.0017789022 0.0335695754 + O #6 2 0.0000644678 -0.0017789022 0.0335695754 + O #7 0.0000000000 0.0000000000 0.0012035587 + + + Evaluation of 2e integral derivatives required 94.68 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0164419504 0.0022783159 + 0.0053441937 0.0222890509 -0.0690671047 + 0.0138309506 0.0010570791 -0.0001289356 + 0.0035578044 0.0671391508 0.0012035587 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.65/ 53.67 seconds. +--executable xvdint finished with status 0 in 53.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 9738727 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 15.3 seconds. + Transformation of remaining indices required 200.4 seconds. + 152400671 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 11) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 11) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 152.1 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.21981600E-01. + Largest element of DIIS residual : -0.21981600E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.11040500E-01. + Largest element of DIIS residual : -0.51405145E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.58439667E-02. + Largest element of DIIS residual : -0.50598894E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.22838751E-02. + Largest element of DIIS residual : -0.16897864E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.18213899E-02. + Largest element of DIIS residual : -0.97501910E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.55349140E-03. + Largest element of DIIS residual : -0.30615704E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.29767196E-03. + Largest element of DIIS residual : 0.25593643E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.21115908E-03. + Largest element of DIIS residual : 0.19045439E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.18170301E-03. + Largest element of DIIS residual : 0.15514526E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.16197429E-03. + Largest element of DIIS residual : 0.15230282E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.12835959E-03. + Largest element of DIIS residual : 0.98055203E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.11173464E-03. + Largest element of DIIS residual : 0.85596536E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.73766454E-04. + Largest element of DIIS residual : 0.43109027E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.54956345E-04. + Largest element of DIIS residual : 0.25813693E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.26988877E-04. + Largest element of DIIS residual : 0.21154049E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.20760719E-04. + Largest element of DIIS residual : 0.13625784E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.17278094E-04. + Largest element of DIIS residual : 0.15046952E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.12516063E-04. + Largest element of DIIS residual : 0.10736909E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.12329949E-04. + Largest element of DIIS residual : 0.10689626E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.91949709E-05. + Largest element of DIIS residual : 0.78711600E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.84561605E-05. + Largest element of DIIS residual : 0.54989550E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.60790962E-05. + Largest element of DIIS residual : 0.42529860E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.40916061E-05. + Largest element of DIIS residual : 0.23653331E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.33059823E-05. + Largest element of DIIS residual : 0.25739728E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.20467715E-05. + Largest element of DIIS residual : 0.15304510E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.18864128E-05. + Largest element of DIIS residual : 0.14582979E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.11412979E-05. + Largest element of DIIS residual : 0.96400394E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.91629656E-06. + Largest element of DIIS residual : 0.62378975E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.71519142E-06. + Largest element of DIIS residual : 0.64976778E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.48850526E-06. + Largest element of DIIS residual : 0.45841717E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.52511781E-06. + Largest element of DIIS residual : 0.51144779E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.42454897E-06. + Largest element of DIIS residual : 0.34970734E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.42627662E-06. + Largest element of DIIS residual : 0.31832669E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.35204163E-06. + Largest element of DIIS residual : 0.24699108E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.27214920E-06. + Largest element of DIIS residual : 0.12150019E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.19535968E-06. + Largest element of DIIS residual : 0.12963451E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.83417341E-07. + Largest element of DIIS residual : 0.54979545E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.81120161E-07. + Largest element of DIIS residual : 0.52716284E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.34007950E-07. + Largest element of DIIS residual : 0.32076837E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.35388468E-07. + Largest element of DIIS residual : 0.20806398E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.23816679E-07. + Largest element of DIIS residual : 0.22036218E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.22174330E-07. + Largest element of DIIS residual : 0.16000594E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.21756628E-07. + Largest element of DIIS residual : 0.21267196E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.15594093E-07. + Largest element of DIIS residual : 0.11833619E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.14709604E-07. + Largest element of DIIS residual : 0.10380740E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.78131243E-08. + Largest element of DIIS residual : -0.53736297E-08. + Perturbed amplitude equations converged in 46 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 49 0 0.0409248116 AA + 38 0 50 0 -0.0379067705 AA + 23 0 111 0 -0.0230350678 AA + 36 0 50 0 0.0204547172 AA + 28 0 114 0 -0.0195778087 AA + 38 0 53 0 -0.0194732562 AA + 36 0 49 0 -0.0192075006 AA + 41 0 47 0 -0.0190540094 AA + 23 0 115 0 0.0189169445 AA + 23 0 113 0 0.0182009013 AA + 38 0 55 0 0.0171717070 AA + 41 0 45 0 -0.0165555359 AA + 28 0 112 0 -0.0160416868 AA + 39 0 50 0 0.0156332657 AA + 22 0 113 0 0.0155147552 AA + 22 22 113 47 0.0146199875 ABAB + 22 22 47 113 0.0146199875 ABAB + 39 0 49 0 -0.0141031098 AA + 23 22 47 113 0.0140340079 ABAB + 22 23 113 47 0.0140340079 ABAB + norm of converged amps 0.36310025406981494 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 10 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 2 2 + @GTSPECIN-I, Orbital 25 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 12 + 2 + @GTSPECIN-I, Orbital 28 is mixed with 1 degenerate partners by the perturbation. + 13 + 2 + @GTSPECIN-I, Orbital 29 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 15 16 + 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 2 degenerate partners by the perturbation. + 18 19 + 1 1 + @GTSPECIN-I, Orbital 35 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 24 + 1 + @GTSPECIN-I, Orbital 38 is mixed with 1 degenerate partners by the perturbation. + 24 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 25 + 1 + @GTSPECIN-I, Orbital 40 is mixed with 1 degenerate partners by the perturbation. + 27 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 28 + 1 + Memory requirement in dtrp1rhfd 50459739 + There are 12300 ijk combinations. + PARA: timing for (T) xsdcc 238612.89 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.21169334E-01. + Largest element of DIIS residual : -0.21169334E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.10227651E-01. + Largest element of DIIS residual : -0.41629466E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.52530756E-02. + Largest element of DIIS residual : -0.41803156E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.20131939E-02. + Largest element of DIIS residual : -0.15505805E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.14920061E-02. + Largest element of DIIS residual : 0.11655507E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.71051044E-03. + Largest element of DIIS residual : 0.53718659E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.77118584E-03. + Largest element of DIIS residual : 0.69266527E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.56842286E-03. + Largest element of DIIS residual : 0.47755655E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.52672750E-03. + Largest element of DIIS residual : 0.43167117E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.43245041E-03. + Largest element of DIIS residual : 0.35752531E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.32671350E-03. + Largest element of DIIS residual : 0.17422767E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.22760739E-03. + Largest element of DIIS residual : 0.14185883E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.10171131E-03. + Largest element of DIIS residual : -0.51322180E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.89151504E-04. + Largest element of DIIS residual : 0.45575589E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.35941558E-04. + Largest element of DIIS residual : -0.37806894E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.37774603E-04. + Largest element of DIIS residual : 0.22772834E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.29433097E-04. + Largest element of DIIS residual : -0.23991917E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.22509839E-04. + Largest element of DIIS residual : -0.19564339E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.19789369E-04. + Largest element of DIIS residual : 0.15744352E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.12306758E-04. + Largest element of DIIS residual : -0.11817900E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.10956682E-04. + Largest element of DIIS residual : 0.72035240E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.57311586E-05. + Largest element of DIIS residual : 0.40883056E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.45287515E-05. + Largest element of DIIS residual : 0.27113742E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.37995872E-05. + Largest element of DIIS residual : 0.33931337E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.28250931E-05. + Largest element of DIIS residual : 0.20395756E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.28924642E-05. + Largest element of DIIS residual : 0.28918771E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.20149332E-05. + Largest element of DIIS residual : 0.18340108E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.19655221E-05. + Largest element of DIIS residual : 0.17031027E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.15756614E-05. + Largest element of DIIS residual : 0.13934625E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.12620742E-05. + Largest element of DIIS residual : 0.86375697E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.10120493E-05. + Largest element of DIIS residual : 0.82980141E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.56865306E-06. + Largest element of DIIS residual : -0.39185907E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : 0.55752992E-06. + Largest element of DIIS residual : 0.39828690E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : 0.30850974E-06. + Largest element of DIIS residual : -0.29283087E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : 0.29992627E-06. + Largest element of DIIS residual : 0.19701430E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : 0.24786105E-06. + Largest element of DIIS residual : 0.19669030E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 37 iterations: + Largest element of residual vector : 0.19864740E-06. + Largest element of DIIS residual : -0.13077850E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 38 iterations: + Largest element of residual vector : 0.17904516E-06. + Largest element of DIIS residual : 0.15508627E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 39 iterations: + Largest element of residual vector : 0.10082198E-06. + Largest element of DIIS residual : 0.82809435E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 40 iterations: + Largest element of residual vector : 0.10640523E-06. + Largest element of DIIS residual : 0.82876865E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 41 iterations: + Largest element of residual vector : 0.69459769E-07. + Largest element of DIIS residual : 0.63006343E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 42 iterations: + Largest element of residual vector : 0.60205419E-07. + Largest element of DIIS residual : 0.45874735E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 43 iterations: + Largest element of residual vector : 0.53290100E-07. + Largest element of DIIS residual : 0.46700236E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 44 iterations: + Largest element of residual vector : 0.39242155E-07. + Largest element of DIIS residual : 0.27894626E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 45 iterations: + Largest element of residual vector : 0.38622049E-07. + Largest element of DIIS residual : 0.36247755E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 46 iterations: + Largest element of residual vector : 0.22668408E-07. + Largest element of DIIS residual : 0.17992225E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 47 iterations: + Largest element of residual vector : 0.20106390E-07. + Largest element of DIIS residual : 0.15514417E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 48 iterations: + Largest element of residual vector : 0.15303374E-07. + Largest element of DIIS residual : 0.13294393E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 49 iterations: + Largest element of residual vector : 0.11929730E-07. + Largest element of DIIS residual : 0.76327736E-08. + Perturbed Lambda equations converged in 49 iterations. + Dominant contributions to perturbed wavefunction: + 38 0 50 0 -0.0292875284 AA + 38 0 49 0 0.0269818168 AA + 38 0 53 0 -0.0184759422 AA + 22 22 113 47 0.0183357743 ABAB + 22 22 47 113 0.0183357743 ABAB + 23 22 47 113 0.0179509018 ABAB + 22 23 113 47 0.0179509018 ABAB + 23 22 113 47 0.0167374871 ABAB + 22 23 47 113 0.0167374871 ABAB + 36 0 50 0 0.0163741559 AA + 28 0 114 0 -0.0159068321 AA + 41 0 47 0 -0.0149101755 AA + 36 0 49 0 -0.0147611329 AA + 38 38 115 42 0.0147422300 ABAB + 38 38 42 115 0.0147422300 ABAB + 23 23 115 42 -0.0145783707 ABAB + 23 23 42 115 -0.0145783707 ABAB + 23 23 111 42 0.0139401736 ABAB + 23 23 42 111 0.0139401736 ABAB + 39 0 50 0 0.0137988323 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 11) + There are 1242 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 57.9 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 4) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 10) + @FORMDXIJ-I, Using CC response density for pair ( 4, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 15) + @FORMDXIJ-I, Using CC response density for pair ( 5, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 6, 19) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 22) + @FORMDXIJ-I, Using CC response density for pair ( 9, 24) + @FORMDXIJ-I, Using CC response density for pair ( 10, 24) + @FORMDXIJ-I, Using CC response density for pair ( 11, 25) + @FORMDXIJ-I, Using CC response density for pair ( 12, 27) + @FORMDXIJ-I, Using CC response density for pair ( 13, 28) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000000919216 0.00000004598521 0.00000002675038 -0.00000003681252 + -0.00000004972651 0.00000011572924 -0.00000000340092 0.00000000185911 + -0.00000005337868 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000016167428 -0.00000066648398 0.00000025939834 + 0.00000138194968 0.00000122361783 -0.00000180849530 0.00000085686488 + -0.00000106148116 0.00000263180899 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000284746665 0.00000648501781 + 0.00000700521276 0.00001869715348 0.00000724803274 -0.00002391050165 + 0.00001502971642 0.00000004847541 -0.00000679031705 0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000411225 + -0.00000045566119 -0.00000094692945 -0.00000739685011 0.00000751865541 + -0.00000115733852 0.00000190616820 0.00000350463805 -0.00000684504324 + 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0.0000000000 + 0.0000000000 0.0000000000 0.1166991485 + @CHECKOUT-I, Total execution time (CPU/WALL): 258773.96/ 8230.61 seconds. +--executable xsdcc finished with status 0 in 8230.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.72/ 4.15 seconds. +--executable xanti finished with status 0 in 4.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.04/ 2.10 seconds. +--executable xbcktrn finished with status 0 in 2.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 0.0000000000 + FE#1 y 0.0000000000 + C #2 x 0.0000000000 + C #2 y 0.0000000000 + C #3 x 0.0000000000 + C #3 y 0.0000000000 + C #3 z 0.0000000000 + C #4 x 0.0000000000 + C #4 y 0.0000000000 + O #5 x 0.0000000000 + O #5 y 0.0000000000 + O #6 x 0.0000000000 + O #6 y 0.0000000000 + O #6 z 0.0000000000 + O #7 x 0.0000000000 + O #7 y 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 -0.0068032289 + C #2 0.0000000000 0.0000000000 -0.0001933048 + C #3 1 -0.0000473210 -0.0009469337 0.0010485360 + C #3 2 0.0000473210 0.0009469337 0.0010485360 + C #4 0.0000000000 0.0000000000 -0.0296534315 + O #5 0.0000000000 0.0000000000 0.0001463361 + O #6 1 0.0000867564 0.0003307588 -0.0005379473 + O #6 2 -0.0000867564 -0.0003307588 -0.0005379473 + O #7 0.0000000000 0.0000000000 0.0354824516 + + + Evaluation of 2e integral derivatives required 92.07 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0068032289 -0.0001933048 + -0.0000946419 -0.0018938674 0.0020970720 + -0.0296534315 0.0001463361 0.0001735128 + 0.0006615177 -0.0010758946 0.0354824516 + @CHECKOUT-I, Total execution time (CPU/WALL): 92.03/ 51.52 seconds. +--executable xvdint finished with status 0 in 51.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.40/ 4.67 seconds. +--executable xanti finished with status 0 in 4.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 140.55/ 4.78 seconds. +--executable xbcktrn finished with status 0 in 4.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3706748681 + FE#1 y 0.0000000000 + C #2 x 1.3335488838 + C #2 y 0.0000000000 + C #3 x 0.0077795871 + C #3 y 1.4446854713 + C #3 z -2.5022686372 + C #4 x 0.0038897935 + C #4 y -1.4446854713 + O #5 x -1.6911037088 + O #5 y -0.0000000000 + O #6 x -0.0165262824 + O #6 y -1.7017421428 + O #6 z 2.9475038528 + O #7 x -0.0082631412 + O #7 y 1.7017421428 + + + FE#1 0.3706748681 0.0000000000 0.0000000000 + C #2 1.3335488838 0.0000000000 0.0000000000 + C #3 1 0.0038897935 0.7223427356 -1.2511343186 + C #3 2 0.0038897935 0.7223427356 1.2511343186 + C #4 0.0038897935 -1.4446854713 0.0000000000 + O #5 -1.6911037088 -0.0000000000 0.0000000000 + O #6 1 -0.0082631412 -0.8508710714 1.4737519264 + O #6 2 -0.0082631412 -0.8508710714 -1.4737519264 + O #7 -0.0082631412 1.7017421428 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.0551843339 + FE#1 y 0.0000000003 + C #2 x 4.9292143716 + C #2 y -0.0000000003 + C #3 x -8.4551315378 + C #3 y 2.5895962578 + C #3 z -4.4853122900 + C #4 x -4.2275657688 + C #4 y -2.5895962579 + O #5 x 57.6198768448 + O #5 y 0.0000000001 + O #6 x -5.2074730506 + O #6 y 54.9101094966 + O #6 z -95.1070994974 + O #7 x -2.6037365253 + O #7 y -54.9101094965 + + + FE#1 -42.0551843339 0.0000000003 0.0000000000 + C #2 4.9292143716 -0.0000000003 0.0000000000 + C #3 1 -4.2275657689 1.2947981289 -2.2426561450 + C #3 2 -4.2275657689 1.2947981289 2.2426561450 + C #4 -4.2275657688 -2.5895962579 0.0000000000 + O #5 57.6198768448 0.0000000001 0.0000000000 + O #6 1 -2.6037365253 27.4550547483 -47.5535497487 + O #6 2 -2.6037365253 27.4550547483 47.5535497487 + O #7 -2.6037365253 -54.9101094965 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1068792518 + FE#1 y 0.0000000000 + C #2 x 0.7088028141 + C #2 y 0.0000000000 + C #3 x -0.0229468816 + C #3 y 0.7103692427 + C #3 z -1.2303956205 + C #4 x -0.0114734408 + C #4 y -0.7103692427 + O #5 x -0.7743538379 + O #5 y -0.0000000000 + O #6 x -0.0046052704 + O #6 y -0.7810441103 + O #6 z 1.3528080821 + O #7 x -0.0023026352 + O #7 y 0.7810441103 + + + FE#1 0.1068792518 0.0000000000 0.0000000000 + C #2 0.7088028141 0.0000000000 0.0000000000 + C #3 1 -0.0114734408 0.3551846214 -0.6151978103 + C #3 2 -0.0114734408 0.3551846214 0.6151978103 + C #4 -0.0114734408 -0.7103692427 0.0000000000 + O #5 -0.7743538379 -0.0000000000 0.0000000000 + O #6 1 -0.0023026352 -0.3905220552 0.6764040410 + O #6 2 -0.0023026352 -0.3905220552 -0.6764040410 + O #7 -0.0023026352 0.7810441103 0.0000000000 + + + + Kinetic energy integral Hessian + ------------------------------- + + + Symmetry 1 + + FE#1 x FE#1 y C #2 x C #2 y C #3 x C #3 y + + FE#1 x -0.115579 + FE#1 y -0.000000 -0.149100 + C #2 x -0.343449 0.000000 1.410813 + C #2 y 0.000000 0.241226 0.000000 -1.846329 + C #3 x 0.299299 0.005924 0.003708 -0.001952 -3.584454 + C #3 y 0.005924 0.134851 -0.001952 -0.000474 0.012285 -2.051140 + C #3 z -0.010261 0.357441 0.003381 -0.000975 -0.021265 -2.667013 + C #4 x 0.149650 -0.005924 0.001854 0.001952 -0.000423 -0.000004 + C #4 y -0.005924 -0.242128 0.001952 0.000607 -0.000004 0.004853 + O #5 x 0.022371 -0.000000 -1.073598 -0.000000 -0.000309 0.000008 + O #5 y -0.000000 -0.004755 -0.000000 1.604786 0.000008 0.000395 + O #6 x -0.008194 -0.000269 0.000448 -0.000006 3.282191 -0.016259 + O #6 y -0.000269 0.002147 -0.000006 0.000213 -0.016259 1.911393 + O #6 z 0.000467 -0.019266 0.000010 0.000156 0.028153 2.313310 + O #7 x -0.004097 0.000269 0.000224 0.000006 -0.000013 -0.000002 + O #7 y 0.000269 0.017758 0.000006 -0.000029 -0.000002 0.000122 + + C #3 z C #4 x C #4 y O #5 x O #5 y O #6 x + + C #3 z 1.022292 + C #4 x -0.000007 -1.792015 + C #4 y -0.003061 -0.012277 1.284356 + O #5 x -0.000014 -0.000154 -0.000008 1.051290 + O #5 y -0.000091 -0.000008 0.000276 0.000000 -1.600824 + O #6 x 0.028161 -0.000013 0.000004 0.000267 -0.000149 -3.274698 + O #6 y 2.313593 0.000004 -0.000122 -0.000149 0.000011 0.016679 + O #6 z -0.759992 0.000000 -0.000035 0.000258 -0.000123 -0.028888 + O #7 x 0.000004 1.641102 0.016257 0.000134 0.000149 -0.000001 + O #7 y 0.000106 0.016257 -1.047842 0.000149 0.000112 -0.000000 + + O #6 y O #6 z O #7 x O #7 y + + O #6 y -1.913659 + O #6 z -2.294032 0.735238 + O #7 x -0.000000 -0.000000 -1.637349 + O #7 y 0.000018 -0.000011 -0.016679 1.029861 + + + Symmetry 2 + + FE#1 z C #2 z C #3 x C #3 y C #3 z C #4 z + + FE#1 z -0.149100 + C #2 z 0.241226 -1.846329 + C #3 x -0.010261 0.003381 -3.583608 + C #3 y 0.357441 -0.000975 0.012270 -2.050240 + C #3 z -0.277886 0.000652 -0.021265 -2.667013 1.035532 + C #4 z 0.170610 -0.000518 -0.000007 -0.003061 0.001317 -1.795245 + O #5 z -0.004755 1.604786 -0.000014 -0.000091 0.000500 0.000171 + O #6 x 0.000467 0.000010 3.282218 -0.016254 0.028153 0.000000 + O #6 y -0.019266 0.000156 -0.016254 1.911270 2.313310 -0.000035 + O #6 z 0.024394 0.000032 0.028161 2.313593 -0.760033 0.000163 + O #7 z -0.004488 0.000151 0.000004 0.000106 -0.000081 1.623502 + + O #5 z O #6 x O #6 y O #6 z O #7 z + + O #5 z -1.600824 + O #6 x 0.000258 -3.274696 + O #6 y -0.000123 0.016679 -1.913656 + O #6 z 0.000152 -0.028888 -2.294032 0.735286 + O #7 z -0.000030 -0.000000 -0.000011 0.000005 -1.619059 + + + + + FE#1 x FE#1 y FE#1 z C #2 x C #2 y C #2 z + + FE#1 x -0.115579 + FE#1 y -0.000000 -0.149100 + FE#1 z 0.000000 0.000000 -0.149100 + + C #2 x -0.343449 0.000000 0.000000 1.410813 + C #2 y 0.000000 0.241226 0.000000 0.000000 -1.846329 + C #2 z 0.000000 0.000000 0.241226 0.000000 0.000000 -1.846329 + + C #1 x 0.149650 0.002962 -0.005130 0.001854 -0.000976 0.001691 + C #1 y 0.002962 0.067425 0.178720 -0.000976 -0.000237 -0.000487 + C #1 z -0.005130 0.178720 -0.138943 0.001691 -0.000487 0.000326 + + C #2 x 0.149650 0.002962 0.005130 0.001854 -0.000976 -0.001691 + C #2 y 0.002962 0.067425 -0.178720 -0.000976 -0.000237 0.000487 + C #2 z 0.005130 -0.178720 -0.138943 -0.001691 0.000487 0.000326 + + C #4 x 0.149650 -0.005924 0.000000 0.001854 0.001952 0.000000 + C #4 y -0.005924 -0.242128 0.000000 0.001952 0.000607 0.000000 + C #4 z 0.000000 0.000000 0.170610 0.000000 0.000000 -0.000518 + + O #5 x 0.022371 -0.000000 0.000000 -1.073598 -0.000000 0.000000 + O #5 y -0.000000 -0.004755 0.000000 -0.000000 1.604786 0.000000 + O #5 z 0.000000 0.000000 -0.004755 0.000000 0.000000 1.604786 + + O #1 x -0.004097 -0.000135 0.000233 0.000224 -0.000003 0.000005 + O #1 y -0.000135 0.001074 -0.009633 -0.000003 0.000106 0.000078 + O #1 z 0.000233 -0.009633 0.012197 0.000005 0.000078 0.000016 + + O #2 x -0.004097 -0.000135 -0.000233 0.000224 -0.000003 -0.000005 + O #2 y -0.000135 0.001074 0.009633 -0.000003 0.000106 -0.000078 + O #2 z -0.000233 0.009633 0.012197 -0.000005 -0.000078 0.000016 + + O #7 x -0.004097 0.000269 0.000000 0.000224 0.000006 0.000000 + O #7 y 0.000269 0.017758 0.000000 0.000006 -0.000029 0.000000 + O #7 z 0.000000 0.000000 -0.004488 0.000000 0.000000 0.000151 + + + C #1 x C #1 y C #1 z C #2 x C #2 y C #2 z + + C #1 x -1.792015 + C #1 y 0.006139 -1.025345 + C #1 z -0.010633 -1.333507 0.514456 + + C #2 x -0.000211 0.000004 0.000000 -1.792015 + C #2 y 0.000004 -0.000225 0.000000 0.006139 -1.025345 + C #2 z -0.000000 0.000000 0.003310 0.010633 1.333507 0.514456 + + C #4 x -0.000211 -0.000002 -0.000003 -0.000211 -0.000002 0.000003 + C #4 y -0.000002 0.002426 -0.001531 -0.000002 0.002426 0.001531 + C #4 z -0.000003 -0.001531 0.000659 0.000003 0.001531 0.000659 + + O #5 x -0.000154 0.000004 -0.000007 -0.000154 0.000004 0.000007 + O #5 y 0.000004 0.000197 -0.000045 0.000004 0.000197 0.000045 + O #5 z -0.000007 -0.000045 0.000250 0.000007 0.000045 0.000250 + + O #1 x 1.641102 -0.008128 0.014079 -0.000007 -0.000001 -0.000002 + O #1 y -0.008128 0.955666 1.156726 -0.000001 0.000031 -0.000071 + O #1 z 0.014079 1.156726 -0.380006 -0.000002 -0.000071 -0.000010 + + O #2 x -0.000007 -0.000001 0.000002 1.641102 -0.008128 -0.014079 + O #2 y -0.000001 0.000031 0.000071 -0.008128 0.955666 -1.156726 + O #2 z 0.000002 0.000071 -0.000010 -0.014079 -1.156726 -0.380006 + + O #7 x -0.000007 -0.000001 0.000002 -0.000007 -0.000001 -0.000002 + O #7 y -0.000001 0.000061 0.000053 -0.000001 0.000061 -0.000053 + O #7 z 0.000002 0.000053 -0.000041 -0.000002 -0.000053 -0.000041 + + + C #4 x C #4 y C #4 z O #5 x O #5 y O #5 z + + C #4 x -1.792015 + C #4 y -0.012277 1.284356 + C #4 z 0.000000 0.000000 -1.795245 + + O #5 x -0.000154 -0.000008 0.000000 1.051290 + O #5 y -0.000008 0.000276 0.000000 0.000000 -1.600824 + O #5 z 0.000000 0.000000 0.000171 0.000000 0.000000 -1.600824 + + O #1 x -0.000007 0.000002 0.000000 0.000134 -0.000074 0.000129 + O #1 y 0.000002 -0.000061 -0.000018 -0.000074 0.000005 -0.000061 + O #1 z 0.000000 -0.000018 0.000082 0.000129 -0.000061 0.000076 + + O #2 x -0.000007 0.000002 -0.000000 0.000134 -0.000074 -0.000129 + O #2 y 0.000002 -0.000061 0.000018 -0.000074 0.000005 0.000061 + O #2 z -0.000000 0.000018 0.000082 -0.000129 0.000061 0.000076 + + O #7 x 1.641102 0.016257 0.000000 0.000134 0.000149 0.000000 + O #7 y 0.016257 -1.047842 0.000000 0.000149 0.000112 0.000000 + O #7 z 0.000000 0.000000 1.623502 0.000000 0.000000 -0.000030 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x -1.637349 + O #1 y 0.008339 -0.956829 + O #1 z -0.014444 -1.147016 0.367631 + + O #2 x -0.000001 0.000000 0.000000 -1.637349 + O #2 y 0.000000 -0.000001 0.000000 0.008339 -0.956829 + O #2 z 0.000000 0.000000 0.000012 0.014444 1.147016 0.367631 + + O #7 x -0.000001 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 + O #7 y -0.000000 0.000009 -0.000006 -0.000000 0.000009 0.000006 + O #7 z -0.000000 -0.000006 0.000003 0.000000 0.000006 0.000003 + + + O #7 x O #7 y O #7 z + + O #7 x -1.637349 + O #7 y -0.016679 1.029861 + O #7 z 0.000000 0.000000 -1.619059 + + + + + Nuclear attraction integral Hessian + ----------------------------------- + + + Symmetry 1 + + FE#1 x FE#1 y C #2 x C #2 y C #3 x C #3 y + + FE#1 x 20.237726 + FE#1 y 0.000000 10.966350 + C #2 x 14.332086 -0.000000 -24.549524 + C #2 y -0.000000 -14.508925 0.000000 46.840448 + C #3 x -22.446330 -0.752839 0.152008 -0.737346 85.956835 + C #3 y -0.690497 -11.595548 -0.590052 -0.702817 1.541500 53.609630 + C #3 z 1.195975 -21.738660 1.022000 -0.613043 -2.645447 58.861068 + C #4 x -11.223165 0.752839 0.076004 0.737346 -0.494926 -0.024945 + C #4 y 0.690497 13.028458 0.590052 0.179502 0.028665 0.260981 + O #5 x 4.656321 0.000000 10.351077 0.000000 0.829946 -0.404720 + O #5 y 0.000000 -1.894799 0.000000 -31.983750 -0.405145 -0.529218 + O #6 x -3.704425 -0.108163 -0.241101 -0.407193 -63.626070 0.173671 + O #6 y -0.095658 -0.402670 -0.401766 -0.253919 0.317861 -41.734119 + O #6 z 0.165685 -5.321402 0.695879 -0.642499 -0.547837 -36.096216 + O #7 x -1.852213 0.108163 -0.120550 0.407193 -0.371463 -0.004957 + O #7 y 0.095658 4.407134 0.401766 0.429461 0.007305 0.691092 + + C #3 z C #4 x C #4 y O #5 x O #5 y O #6 x + + C #3 z -14.477885 + C #4 x 0.018697 43.225880 + C #4 y -0.347583 -1.545219 -23.999840 + O #5 x 0.700996 0.414973 0.404720 -16.834733 + O #5 y -0.167721 0.405145 -0.119358 -0.000000 34.604641 + O #6 x -0.295231 -0.371463 0.005085 0.388278 -0.382223 67.826238 + O #6 y -35.627914 -0.004828 0.285529 -0.533589 -0.278933 0.718370 + O #6 z -0.742816 0.005648 -0.600299 0.924203 -0.393619 -1.243879 + O #7 x 0.003010 -31.627303 -0.173799 0.194139 0.382223 -0.271458 + O #7 y -0.366147 -0.320338 10.364728 0.533589 0.201418 0.000454 + + O #6 y O #6 z O #7 x O #7 y + + O #6 y 41.871471 + O #6 z 43.578634 -8.868325 + O #7 x -0.000389 0.000300 34.048848 + O #7 y 0.512640 -0.524600 -0.718435 -16.606472 + + + Symmetry 2 + + FE#1 z C #2 z C #3 x C #3 y C #3 z C #4 z + + FE#1 z 10.966350 + C #2 z -14.508925 46.840448 + C #3 x 1.303956 1.277121 86.946686 + C #3 y -21.738660 -0.613043 1.548939 54.661105 + C #3 z 13.506094 0.005064 -2.707350 59.074326 -13.431443 + C #4 z -12.073185 -0.528379 -0.012254 -0.560842 -0.263498 44.090192 + O #5 z -1.894799 -31.983750 0.701731 -0.167721 -0.335551 -0.313026 + O #6 x 0.187344 0.705279 -62.883144 0.173927 -0.306826 -0.002788 + O #6 y -5.321402 -0.642499 0.322816 -41.055013 -36.106727 -0.589787 + O #6 z 5.741956 0.487975 -0.561847 -35.638425 0.785714 0.139182 + O #7 z -1.737491 -0.312433 -0.001357 -0.355636 -0.266380 -31.051286 + + O #5 z O #6 x O #6 y O #6 z O #7 z + + O #5 z 34.604641 + O #6 x 0.662030 68.369154 + O #6 y -0.393619 0.718500 42.420309 + O #6 z 0.175579 -1.244852 43.438251 -7.318340 + O #7 z -0.253095 -0.000187 -0.384217 -0.012066 33.632751 + + + + + FE#1 x FE#1 y FE#1 z C #2 x C #2 y C #2 z + + FE#1 x 20.237726 + FE#1 y 0.000000 10.966350 + FE#1 z 0.000000 0.000000 10.966350 + + C #2 x 14.332086 -0.000000 0.000000 -24.549524 + C #2 y -0.000000 -14.508925 0.000000 0.000000 46.840448 + C #2 z 0.000000 0.000000 -14.508925 0.000000 0.000000 46.840448 + + C #1 x -11.223165 -0.376420 0.651978 0.076004 -0.368673 0.638561 + C #1 y -0.345248 -5.797774 -10.869330 -0.295026 -0.351409 -0.306521 + C #1 z 0.597988 -10.869330 6.753047 0.511000 -0.306521 0.002532 + + C #2 x -11.223165 -0.376420 -0.651978 0.076004 -0.368673 -0.638561 + C #2 y -0.345248 -5.797774 10.869330 -0.295026 -0.351409 0.306521 + C #2 z -0.597988 10.869330 6.753047 -0.511000 0.306521 0.002532 + + C #4 x -11.223165 0.752839 0.000000 0.076004 0.737346 0.000000 + C #4 y 0.690497 13.028458 0.000000 0.590052 0.179502 0.000000 + C #4 z 0.000000 0.000000 -12.073185 0.000000 0.000000 -0.528379 + + O #5 x 4.656321 0.000000 0.000000 10.351077 0.000000 0.000000 + O #5 y 0.000000 -1.894799 0.000000 0.000000 -31.983750 0.000000 + O #5 z 0.000000 0.000000 -1.894799 0.000000 0.000000 -31.983750 + + O #1 x -1.852213 -0.054082 0.093672 -0.120550 -0.203597 0.352640 + O #1 y -0.047829 -0.201335 -2.660701 -0.200883 -0.126959 -0.321249 + O #1 z 0.082843 -2.660701 2.870978 0.347940 -0.321249 0.243987 + + O #2 x -1.852213 -0.054082 -0.093672 -0.120550 -0.203597 -0.352640 + O #2 y -0.047829 -0.201335 2.660701 -0.200883 -0.126959 0.321249 + O #2 z -0.082843 2.660701 2.870978 -0.347940 0.321249 0.243987 + + O #7 x -1.852213 0.108163 0.000000 -0.120550 0.407193 0.000000 + O #7 y 0.095658 4.407134 0.000000 0.401766 0.429461 0.000000 + O #7 z 0.000000 0.000000 -1.737491 0.000000 0.000000 -0.312433 + + + C #1 x C #1 y C #1 z C #2 x C #2 y C #2 z + + C #1 x 43.225880 + C #1 y 0.772610 27.067684 + C #1 z -1.338199 29.483849 -6.977332 + + C #2 x -0.247463 -0.001860 0.015476 43.225880 + C #2 y -0.001860 -0.262869 -0.053315 0.772610 27.067684 + C #2 z -0.015476 0.053315 0.261611 1.338199 -29.483849 -6.977332 + + C #4 x -0.247463 -0.012472 0.009349 -0.247463 -0.012472 -0.009349 + C #4 y 0.014332 0.130491 -0.173792 0.014332 0.130491 0.173792 + C #4 z -0.006127 -0.280421 -0.131749 0.006127 0.280421 -0.131749 + + O #5 x 0.414973 -0.202360 0.350498 0.414973 -0.202360 -0.350498 + O #5 y -0.202572 -0.264609 -0.083861 -0.202572 -0.264609 0.083861 + O #5 z 0.350866 -0.083861 -0.167775 -0.350866 0.083861 -0.167775 + + O #1 x -31.627303 0.086899 -0.150514 -0.185731 -0.000064 -0.002899 + O #1 y 0.160169 -20.697283 -17.933660 -0.001239 -0.169777 -0.119703 + O #1 z -0.277421 -17.933660 0.010724 0.003502 -0.114448 0.382132 + + O #2 x -0.185731 -0.000064 0.002899 -31.627303 0.086899 0.150514 + O #2 y -0.001239 -0.169777 0.119703 0.160169 -20.697283 17.933660 + O #2 z -0.003502 0.114448 0.382132 0.277421 17.933660 0.010724 + + O #7 x -0.185731 -0.002478 0.001505 -0.185731 -0.002478 -0.001505 + O #7 y 0.003653 0.345546 -0.183074 0.003653 0.345546 0.183074 + O #7 z -0.000678 -0.177818 -0.133190 0.000678 0.177818 -0.133190 + + + C #4 x C #4 y C #4 z O #5 x O #5 y O #5 z + + C #4 x 43.225880 + C #4 y -1.545219 -23.999840 + C #4 z 0.000000 0.000000 44.090192 + + O #5 x 0.414973 0.404720 0.000000 -16.834733 + O #5 y 0.405145 -0.119358 0.000000 -0.000000 34.604641 + O #5 z 0.000000 0.000000 -0.313026 0.000000 0.000000 34.604641 + + O #1 x -0.185731 0.002542 -0.001394 0.194139 -0.191112 0.331015 + O #1 y -0.002414 0.142765 -0.294894 -0.266795 -0.139466 -0.196810 + O #1 z 0.002824 -0.300149 0.069591 0.462102 -0.196810 0.087790 + + O #2 x -0.185731 0.002542 0.001394 0.194139 -0.191112 -0.331015 + O #2 y -0.002414 0.142765 0.294894 -0.266795 -0.139466 0.196810 + O #2 z -0.002824 0.300149 0.069591 -0.462102 0.196810 0.087790 + + O #7 x -31.627303 -0.173799 0.000000 0.194139 0.382223 0.000000 + O #7 y -0.320338 10.364728 0.000000 0.533589 0.201418 0.000000 + O #7 z 0.000000 0.000000 -31.051286 0.000000 0.000000 -0.253095 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x 34.048848 + O #1 y 0.359217 21.072945 + O #1 z -0.622183 21.754221 -4.046666 + + O #2 x -0.135729 -0.000033 0.000243 34.048848 + O #2 y -0.000033 -0.137209 0.035096 0.359217 21.072945 + O #2 z -0.000243 -0.035096 0.387496 0.622183 -21.754221 -4.046666 + + O #7 x -0.135729 -0.000194 0.000150 -0.135729 -0.000194 -0.000150 + O #7 y 0.000227 0.256320 -0.262300 0.000227 0.256320 0.262300 + O #7 z -0.000093 -0.192109 -0.006033 0.000093 0.192109 -0.006033 + + + O #7 x O #7 y O #7 z + + O #7 x 34.048848 + O #7 y -0.718435 -16.606472 + O #7 z 0.000000 0.000000 33.632751 + + + + + Highest order reorthonormalization Hessian + ------------------------------------------ + + + Symmetry 1 + + FE#1 x FE#1 y C #2 x C #2 y C #3 x C #3 y + + FE#1 x -0.201636 + FE#1 y -0.000000 -0.180566 + C #2 x -0.012291 0.000000 -0.279384 + C #2 y 0.000000 0.111769 -0.000000 -1.045751 + C #3 x 0.146899 0.002326 0.003505 -0.001140 -2.037548 + C #3 y 0.002326 0.104369 -0.001140 0.001930 0.003008 -1.669702 + C #3 z -0.004029 0.104122 0.001974 -0.000495 -0.005107 -0.646565 + C #4 x 0.073450 -0.002326 0.001752 0.001140 -0.005538 -0.000030 + C #4 y -0.002326 -0.037988 0.001140 0.001393 -0.000030 0.012001 + O #5 x 0.017641 -0.000000 0.286383 -0.000000 0.003526 -0.000927 + O #5 y -0.000000 -0.008837 -0.000000 0.928697 -0.000927 -0.000589 + O #6 x -0.016042 0.000464 0.000023 -0.000934 1.889119 -0.003242 + O #6 y 0.000464 -0.004339 -0.000934 0.000311 -0.003242 1.552410 + O #6 z -0.000803 -0.020510 0.001618 -0.001728 0.005621 0.553370 + O #7 x -0.008021 -0.000464 0.000012 0.000934 0.000038 0.000004 + O #7 y -0.000464 0.015593 0.000934 0.001652 0.000004 -0.000419 + + C #3 z C #4 x C #4 y O #5 x O #5 y O #6 x + + C #3 z -0.935662 + C #4 x -0.000052 -1.016005 + C #4 y -0.009919 -0.002948 -0.272320 + O #5 x 0.001605 0.001763 0.000927 -0.309164 + O #5 y -0.000270 0.000927 -0.000060 0.000000 -0.919157 + O #6 x 0.005611 0.000038 -0.000005 -0.000098 0.000053 -1.873040 + O #6 y 0.553054 -0.000005 -0.000145 0.000053 -0.000010 0.003664 + O #6 z 0.914003 0.000002 0.000231 -0.000092 0.000044 -0.006346 + O #7 x -0.000003 0.944541 0.003243 -0.000049 -0.000053 0.000000 + O #7 y 0.000073 0.003243 0.297118 -0.000053 -0.000043 0.000000 + + O #6 y O #6 z O #7 x O #7 y + + O #6 y -1.548224 + O #6 z -0.531410 -0.934603 + O #7 x 0.000000 0.000000 -0.936520 + O #7 y -0.000002 0.000001 -0.003664 -0.313898 + + + Symmetry 2 + + FE#1 z C #2 z C #3 x C #3 y C #3 z C #4 z + + FE#1 z -0.180566 + C #2 z 0.111769 -1.045751 + C #3 x -0.004029 0.001974 -2.026471 + C #3 y 0.104122 -0.000495 0.002889 -1.659345 + C #3 z -0.015861 0.002501 -0.005107 -0.646565 -0.900206 + C #4 z 0.082242 0.000822 -0.000052 -0.009919 0.000548 -1.018909 + O #5 z -0.008837 0.928697 0.001605 -0.000270 -0.000277 -0.000372 + O #6 x -0.000803 0.001618 1.889044 -0.003243 0.005621 0.000002 + O #6 y -0.020510 -0.001728 -0.003243 1.552445 0.553370 0.000231 + O #6 z 0.019344 0.002306 0.005611 0.553054 0.913264 -0.000243 + O #7 z -0.008090 -0.000343 -0.000003 0.000073 0.000031 0.935912 + + O #5 z O #6 x O #6 y O #6 z O #7 z + + O #5 z -0.919157 + O #6 x -0.000092 -1.873040 + O #6 y 0.000044 0.003664 -1.548225 + O #6 z -0.000061 -0.006346 -0.531410 -0.934608 + O #7 z 0.000007 0.000000 0.000001 -0.000001 -0.927517 + + + + + FE#1 x FE#1 y FE#1 z C #2 x C #2 y C #2 z + + FE#1 x -0.201636 + FE#1 y -0.000000 -0.180566 + FE#1 z 0.000000 0.000000 -0.180566 + + C #2 x -0.012291 0.000000 0.000000 -0.279384 + C #2 y 0.000000 0.111769 0.000000 -0.000000 -1.045751 + C #2 z 0.000000 0.000000 0.111769 0.000000 0.000000 -1.045751 + + C #1 x 0.073450 0.001163 -0.002015 0.001752 -0.000570 0.000987 + C #1 y 0.001163 0.052184 0.052061 -0.000570 0.000965 -0.000247 + C #1 z -0.002015 0.052061 -0.007930 0.000987 -0.000247 0.001250 + + C #2 x 0.073450 0.001163 0.002015 0.001752 -0.000570 -0.000987 + C #2 y 0.001163 0.052184 -0.052061 -0.000570 0.000965 0.000247 + C #2 z 0.002015 -0.052061 -0.007930 -0.000987 0.000247 0.001250 + + C #4 x 0.073450 -0.002326 0.000000 0.001752 0.001140 0.000000 + C #4 y -0.002326 -0.037988 0.000000 0.001140 0.001393 0.000000 + C #4 z 0.000000 0.000000 0.082242 0.000000 0.000000 0.000822 + + O #5 x 0.017641 -0.000000 0.000000 0.286383 -0.000000 0.000000 + O #5 y -0.000000 -0.008837 0.000000 -0.000000 0.928697 0.000000 + O #5 z 0.000000 0.000000 -0.008837 0.000000 0.000000 0.928697 + + O #1 x -0.008021 0.000232 -0.000402 0.000012 -0.000467 0.000809 + O #1 y 0.000232 -0.002170 -0.010255 -0.000467 0.000156 -0.000864 + O #1 z -0.000402 -0.010255 0.009672 0.000809 -0.000864 0.001153 + + O #2 x -0.008021 0.000232 0.000402 0.000012 -0.000467 -0.000809 + O #2 y 0.000232 -0.002170 0.010255 -0.000467 0.000156 0.000864 + O #2 z 0.000402 0.010255 0.009672 -0.000809 0.000864 0.001153 + + O #7 x -0.008021 -0.000464 0.000000 0.000012 0.000934 0.000000 + O #7 y -0.000464 0.015593 0.000000 0.000934 0.001652 0.000000 + O #7 z 0.000000 0.000000 -0.008090 0.000000 0.000000 -0.000343 + + + C #1 x C #1 y C #1 z C #2 x C #2 y C #2 z + + C #1 x -1.016005 + C #1 y 0.001474 -0.832262 + C #1 z -0.002553 -0.323283 -0.458967 + + C #2 x -0.002769 0.000030 0.000000 -1.016005 + C #2 y 0.000030 -0.002589 0.000000 0.001474 -0.832262 + C #2 z 0.000000 -0.000000 0.008864 0.002553 0.323283 -0.458967 + + C #4 x -0.002769 -0.000015 -0.000026 -0.002769 -0.000015 0.000026 + C #4 y -0.000015 0.006001 -0.004959 -0.000015 0.006001 0.004959 + C #4 z -0.000026 -0.004959 0.000274 0.000026 0.004959 0.000274 + + O #5 x 0.001763 -0.000463 0.000803 0.001763 -0.000463 -0.000803 + O #5 y -0.000463 -0.000294 -0.000135 -0.000463 -0.000294 0.000135 + O #5 z 0.000803 -0.000135 -0.000138 -0.000803 0.000135 -0.000138 + + O #1 x 0.944541 -0.001621 0.002808 0.000019 0.000000 0.000002 + O #1 y -0.001621 0.776214 0.276606 0.000000 -0.000009 0.000079 + O #1 z 0.002808 0.276606 0.456817 0.000002 0.000079 -0.000185 + + O #2 x 0.000019 0.000000 -0.000002 0.944541 -0.001621 -0.002808 + O #2 y 0.000000 -0.000009 -0.000079 -0.001621 0.776214 -0.276606 + O #2 z -0.000002 -0.000079 -0.000185 -0.002808 -0.276606 0.456817 + + O #7 x 0.000019 0.000002 -0.000002 0.000019 0.000002 0.000002 + O #7 y 0.000002 -0.000209 0.000037 0.000002 -0.000209 -0.000037 + O #7 z -0.000002 0.000037 0.000016 0.000002 -0.000037 0.000016 + + + C #4 x C #4 y C #4 z O #5 x O #5 y O #5 z + + C #4 x -1.016005 + C #4 y -0.002948 -0.272320 + C #4 z 0.000000 0.000000 -1.018909 + + O #5 x 0.001763 0.000927 0.000000 -0.309164 + O #5 y 0.000927 -0.000060 0.000000 0.000000 -0.919157 + O #5 z 0.000000 0.000000 -0.000372 0.000000 0.000000 -0.919157 + + O #1 x 0.000019 -0.000002 0.000001 -0.000049 0.000026 -0.000046 + O #1 y -0.000002 -0.000072 0.000116 0.000026 -0.000005 0.000022 + O #1 z 0.000001 0.000116 -0.000121 -0.000046 0.000022 -0.000031 + + O #2 x 0.000019 -0.000002 -0.000001 -0.000049 0.000026 0.000046 + O #2 y -0.000002 -0.000072 -0.000116 0.000026 -0.000005 -0.000022 + O #2 z -0.000001 -0.000116 -0.000121 0.000046 -0.000022 -0.000031 + + O #7 x 0.944541 0.003243 0.000000 -0.000049 -0.000053 0.000000 + O #7 y 0.003243 0.297118 0.000000 -0.000053 -0.000043 0.000000 + O #7 z 0.000000 0.000000 0.935912 0.000000 0.000000 0.000007 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x -0.936520 + O #1 y 0.001832 -0.774112 + O #1 z -0.003173 -0.265705 -0.467303 + + O #2 x 0.000000 -0.000000 0.000000 -0.936520 + O #2 y -0.000000 0.000000 -0.000000 0.001832 -0.774112 + O #2 z 0.000000 0.000000 -0.000001 0.003173 0.265705 -0.467303 + + O #7 x 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + O #7 y 0.000000 -0.000001 0.000001 0.000000 -0.000001 -0.000001 + O #7 z 0.000000 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 + + + O #7 x O #7 y O #7 z + + O #7 x -0.936520 + O #7 y -0.003664 -0.313898 + O #7 z 0.000000 0.000000 -0.927517 + + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85075249 -4.70414443 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + + Electronic contributions to static part of dipole moment derivatives + -------------------------------------------------------------------- + + + Total dipole moment derivatives + ------------------------------- + + + Symmetry 1 + Ex Ey + + FE#1 x -26.29611588 0.00000000 + FE#1 y 0.00000000 -26.51877303 + C #2 x -8.67681320 0.00000000 + C #2 y -0.00000000 -5.75620317 + C #3 x -11.68690754 0.06318191 + C #3 y 0.48346470 -13.45278432 + C #3 z -0.83738542 2.98305522 + C #4 x -5.84345377 -0.06318191 + C #4 y -0.48346470 -9.30979377 + O #5 x -5.12346653 -0.00000000 + O #5 y 0.00000000 -8.14425510 + O #6 x -16.24882872 0.01063034 + O #6 y -0.60148595 -14.37891430 + O #6 z 1.04180423 -3.17563529 + O #7 x -8.12441436 -0.01063034 + O #7 y 0.60148595 -4.43927632 + + Symmetry 2 + Ez + + FE#1 z -26.51877303 + C #2 z -5.75620317 + C #3 x -0.10943428 + C #3 y 2.98305522 + C #3 z -16.89731980 + C #4 z -5.86525829 + O #5 z -8.14425510 + O #6 x -0.01841230 + O #6 y -3.17563529 + O #6 z -10.71200652 + O #7 z -8.10618409 + + + + Ex Ey Ez + + FE#1 x -26.296116 0.000000 0.000000 + FE#1 y 0.000000 -26.518773 0.000000 + FE#1 z 0.000000 0.000000 -26.518773 + + C #2 x -8.676813 0.000000 0.000000 + C #2 y -0.000000 -5.756203 0.000000 + C #2 z 0.000000 0.000000 -5.756203 + + C #31 x -5.843454 0.031591 -0.054717 + C #31 y 0.241732 -6.726392 1.491528 + C #31 z -0.418693 1.491528 -8.448660 + + C #32 x -5.843454 0.031591 0.054717 + C #32 y 0.241732 -6.726392 -1.491528 + C #32 z 0.418693 -1.491528 -8.448660 + + C #4 x -5.843454 -0.063182 0.000000 + C #4 y -0.483465 -9.309794 0.000000 + C #4 z 0.000000 0.000000 -5.865258 + + O #5 x -5.123467 -0.000000 0.000000 + O #5 y 0.000000 -8.144255 0.000000 + O #5 z 0.000000 0.000000 -8.144255 + + O #61 x -8.124414 0.005315 -0.009206 + O #61 y -0.300743 -7.189457 -1.587818 + O #61 z 0.520902 -1.587818 -5.356003 + + O #62 x -8.124414 0.005315 0.009206 + O #62 y -0.300743 -7.189457 1.587818 + O #62 z -0.520902 1.587818 -5.356003 + + O #7 x -8.124414 -0.010630 0.000000 + O #7 y 0.601486 -4.439276 0.000000 + O #7 z 0.000000 0.000000 -8.106184 + + Evaluation of 1e integral derivatives required 3.78 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4212609041 + FE#1 y -0.0000000003 + C #2 x 1.8906352805 + C #2 y 0.0000000003 + C #3 x 3.5115969775 + C #3 y 2.5200436541 + C #3 z -4.3648436458 + C #4 x 1.7557984887 + C #4 y -2.5200436540 + O #5 x -33.4804204551 + O #5 y -0.0000000001 + O #6 x 2.6007525362 + O #6 y -31.7828296936 + O #6 z 55.0494758377 + O #7 x 1.3003762682 + O #7 y 31.7828296935 + + + FE#1 22.4212609041 -0.0000000003 0.0000000000 + C #2 1.8906352805 0.0000000003 0.0000000000 + C #3 1 1.7557984888 1.2600218271 -2.1824218229 + C #3 2 1.7557984888 1.2600218271 2.1824218229 + C #4 1.7557984887 -2.5200436540 0.0000000000 + O #5 -33.4804204551 -0.0000000001 0.0000000000 + O #6 1 1.3003762681 -15.8914148468 27.5247379189 + O #6 2 1.3003762681 -15.8914148468 -27.5247379189 + O #7 1.3003762682 31.7828296935 0.0000000000 + + + Evaluation of 2e integral derivatives required 272.57 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0000012572 + FE#1 y 0.0000000000 + C #2 x -0.0000012692 + C #2 y -0.0000000000 + C #3 x 0.0000002516 + C #3 y -0.0000018074 + C #3 z 0.0000031306 + C #4 x 0.0000001258 + C #4 y 0.0000018075 + O #5 x -0.0000002404 + O #5 y 0.0000000000 + O #6 x -0.0000000833 + O #6 y -0.0000008684 + O #6 z 0.0000015041 + O #7 x -0.0000000417 + O #7 y 0.0000008684 + + + FE#1 0.0000012572 0.0000000000 0.0000000000 + C #2 -0.0000012692 -0.0000000000 0.0000000000 + C #3 1 0.0000001258 -0.0000009037 0.0000015653 + C #3 2 0.0000001258 -0.0000009037 -0.0000015653 + C #4 0.0000001258 0.0000018075 0.0000000000 + O #5 -0.0000002404 0.0000000000 0.0000000000 + O #6 1 -0.0000000417 -0.0000004342 0.0000007520 + O #6 2 -0.0000000417 -0.0000004342 -0.0000007520 + O #7 -0.0000000417 0.0000008684 0.0000000000 + + + Molecular gradient norm 0.484E-05 + + Molecular hessian + ----------------- + + + Symmetry 1 + + FE#1 x FE#1 y C #2 x C #2 y C #3 x C #3 y + + FE#1 x 0.324491 + FE#1 y 0.000000 0.298395 + C #2 x -0.135658 -0.000000 1.150051 + C #2 y 0.000000 -0.070919 0.000000 0.088901 + C #3 x -0.114778 -0.023026 -0.012353 0.011588 0.153762 + C #3 y -0.010437 -0.101223 0.020864 0.020940 0.031494 0.701257 + C #3 z 0.018078 0.038691 -0.036137 -0.001335 -0.029487 -0.928811 + C #4 x -0.057389 0.023026 -0.006176 -0.011588 0.035723 -0.008200 + C #4 y 0.010437 -0.084119 -0.020864 0.011627 -0.005305 -0.060350 + O #5 x -0.065451 0.000000 -1.004763 0.000000 0.005545 -0.020435 + O #5 y -0.000000 0.022744 0.000000 -0.041698 -0.001312 -0.004063 + O #6 x 0.032524 0.004491 0.005933 0.000292 -0.058646 -0.015256 + O #6 y 0.009364 -0.008942 -0.017312 -0.007038 -0.016629 -0.577491 + O #6 z -0.016219 0.059426 0.029986 -0.001969 0.018787 0.876877 + O #7 x 0.016262 -0.004491 0.002966 -0.000292 -0.009252 0.001970 + O #7 y -0.009364 -0.055935 0.017312 -0.001813 0.003190 0.020930 + + C #3 z C #4 x C #4 y O #5 x O #5 y O #6 x + + C #3 z 1.847983 + C #4 x -0.010860 0.059020 + C #4 y 0.040246 -0.017989 1.150323 + O #5 x 0.035395 0.002772 0.020435 1.064466 + O #5 y 0.001033 0.001312 -0.002926 -0.000000 0.023328 + O #6 x 0.019111 -0.009252 0.002392 -0.001713 -0.000320 0.028979 + O #6 y 0.870092 0.002742 0.026806 0.013073 0.001680 0.009504 + O #6 z -1.612802 0.005266 -0.016524 -0.022644 -0.000111 -0.013475 + O #7 x 0.003900 -0.024697 0.010893 -0.000857 0.000320 0.002175 + O #7 y -0.019917 0.010697 -1.041360 -0.013073 0.000936 -0.001103 + + O #6 y O #6 z O #7 x O #7 y + + O #6 y 0.575131 + O #6 z -0.929027 1.655092 + O #7 x -0.000742 -0.001701 0.013402 + O #7 y -0.010147 0.011328 -0.007659 1.087389 + + + Symmetry 2 + + FE#1 z C #2 z C #3 x C #3 y C #3 z C #4 z + + FE#1 z 0.298394 + C #2 z -0.070921 0.088901 + C #3 x 0.039882 -0.020072 0.082317 + C #3 y 0.038690 -0.001335 0.004484 0.678729 + C #3 z -0.145899 0.022483 -0.032830 -0.931014 1.679541 + C #4 z -0.039441 0.010085 -0.012531 0.042444 -0.012608 0.076554 + O #5 z 0.022743 -0.041698 0.002273 0.001033 -0.005256 -0.001734 + O #6 x -0.007779 -0.000506 -0.040143 -0.006531 0.018625 0.003656 + O #6 y 0.059425 -0.001969 -0.004766 -0.572069 0.871126 -0.010776 + O #6 z -0.077560 -0.004764 0.018270 0.864346 -1.547348 0.003212 + O #7 z 0.012683 -0.004087 0.005008 -0.014165 0.009088 -0.036066 + + O #5 z O #6 x O #6 y O #6 z O #7 z + + O #5 z 0.023328 + O #6 x 0.000555 0.024628 + O #6 y -0.000111 0.005815 0.570242 + O #6 z 0.001808 -0.013058 -0.920913 1.626405 + O #7 z 0.000808 -0.001493 0.003209 -0.001753 0.019328 + + + + + FE#1 x FE#1 y FE#1 z C #2 x C #2 y C #2 z + + FE#1 x 0.324491 + FE#1 y 0.000000 0.298395 + FE#1 z 0.000000 0.000000 0.298394 + + C #2 x -0.135658 -0.000000 0.000000 1.150051 + C #2 y 0.000000 -0.070919 0.000000 0.000000 0.088901 + C #2 z 0.000000 0.000000 -0.070921 0.000000 0.000000 0.088901 + + C #1 x -0.057389 -0.011513 0.019941 -0.006176 0.005794 -0.010036 + C #1 y -0.005219 -0.050612 0.019345 0.010432 0.010470 -0.000668 + C #1 z 0.009039 0.019345 -0.072949 -0.018069 -0.000668 0.011241 + + C #2 x -0.057389 -0.011513 -0.019941 -0.006176 0.005794 0.010036 + C #2 y -0.005219 -0.050612 -0.019345 0.010432 0.010470 0.000668 + C #2 z -0.009039 -0.019345 -0.072949 0.018069 0.000668 0.011241 + + C #4 x -0.057389 0.023026 0.000000 -0.006176 -0.011588 0.000000 + C #4 y 0.010437 -0.084119 0.000000 -0.020864 0.011627 0.000000 + C #4 z 0.000000 0.000000 -0.039441 0.000000 0.000000 0.010085 + + O #5 x -0.065451 0.000000 0.000000 -1.004763 0.000000 0.000000 + O #5 y -0.000000 0.022744 0.000000 0.000000 -0.041698 0.000000 + O #5 z 0.000000 0.000000 0.022743 0.000000 0.000000 -0.041698 + + O #1 x 0.016262 0.002245 -0.003889 0.002966 0.000146 -0.000253 + O #1 y 0.004682 -0.004471 0.029713 -0.008656 -0.003519 -0.000985 + O #1 z -0.008109 0.029713 -0.038780 0.014993 -0.000985 -0.002382 + + O #2 x 0.016262 0.002245 0.003889 0.002966 0.000146 0.000253 + O #2 y 0.004682 -0.004471 -0.029713 -0.008656 -0.003519 0.000985 + O #2 z 0.008109 -0.029713 -0.038780 -0.014993 0.000985 -0.002382 + + O #7 x 0.016262 -0.004491 0.000000 0.002966 -0.000292 0.000000 + O #7 y -0.009364 -0.055935 0.000000 0.017312 -0.001813 0.000000 + O #7 z 0.000000 0.000000 0.012683 0.000000 0.000000 -0.004087 + + + C #1 x C #1 y C #1 z C #2 x C #2 y C #2 z + + C #1 x 0.059020 + C #1 y 0.008995 0.344997 + C #1 z -0.015579 -0.464956 0.881881 + + C #2 x 0.017861 0.006752 0.000836 0.059020 + C #2 y 0.006752 0.005632 0.000551 0.008995 0.344997 + C #2 z -0.000836 -0.000551 -0.042110 0.015579 0.464956 0.881881 + + C #4 x 0.017861 -0.004100 -0.005430 0.017861 -0.004100 0.005430 + C #4 y -0.002653 -0.030175 0.020123 -0.002653 -0.030175 -0.020123 + C #4 z -0.006266 0.021222 -0.006304 0.006266 -0.021222 -0.006304 + + O #5 x 0.002772 -0.010218 0.017698 0.002772 -0.010218 -0.017698 + O #5 y -0.000656 -0.002032 0.000517 -0.000656 -0.002032 -0.000517 + O #5 z 0.001136 0.000516 -0.002628 -0.001136 -0.000516 -0.002628 + + O #1 x -0.024697 -0.005447 0.009434 -0.004626 -0.002181 -0.000122 + O #1 y -0.005349 -0.287390 0.435304 -0.002966 -0.001355 0.000258 + O #1 z 0.009264 0.435306 -0.790038 0.000129 0.003133 0.016363 + + O #2 x -0.004626 -0.002181 0.000122 -0.024697 -0.005447 -0.009434 + O #2 y -0.002966 -0.001355 -0.000258 -0.005349 -0.287390 -0.435304 + O #2 z -0.000129 -0.003133 0.016363 -0.009264 -0.435306 -0.790038 + + O #7 x -0.004626 0.000985 0.001950 -0.004626 0.000985 -0.001950 + O #7 y 0.001595 0.010465 -0.009958 0.001595 0.010465 0.009958 + O #7 z 0.002504 -0.007083 0.004544 -0.002504 0.007083 0.004544 + + + C #4 x C #4 y C #4 z O #5 x O #5 y O #5 z + + C #4 x 0.059020 + C #4 y -0.017989 1.150323 + C #4 z 0.000000 0.000000 0.076554 + + O #5 x 0.002772 0.020435 0.000000 1.064466 + O #5 y 0.001312 -0.002926 0.000000 -0.000000 0.023328 + O #5 z 0.000000 0.000000 -0.001734 0.000000 0.000000 0.023328 + + O #1 x -0.004626 0.001196 0.001828 -0.000857 -0.000160 0.000277 + O #1 y 0.001371 0.013403 -0.005388 0.006537 0.000840 -0.000055 + O #1 z 0.002633 -0.008262 0.001606 -0.011322 -0.000055 0.000904 + + O #2 x -0.004626 0.001196 -0.001828 -0.000857 -0.000160 -0.000277 + O #2 y 0.001371 0.013403 0.005388 0.006537 0.000840 0.000055 + O #2 z -0.002633 0.008262 0.001606 0.011322 0.000055 0.000904 + + O #7 x -0.024697 0.010893 0.000000 -0.000857 0.000320 0.000000 + O #7 y 0.010697 -1.041360 0.000000 -0.013073 0.000936 0.000000 + O #7 z 0.000000 0.000000 -0.036066 0.000000 0.000000 0.000808 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x 0.013402 + O #1 y 0.003830 0.286343 + O #1 z -0.006633 -0.462485 0.820374 + + O #2 x 0.001088 0.000922 -0.000104 0.013402 + O #2 y 0.000922 0.001222 -0.002028 0.003830 0.286343 + O #2 z 0.000104 0.002028 -0.007172 0.006633 0.462485 0.820374 + + O #7 x 0.001088 -0.000371 -0.000851 0.001088 -0.000371 0.000851 + O #7 y -0.000551 -0.005073 0.005664 -0.000551 -0.005073 -0.005664 + O #7 z -0.000746 0.001604 -0.000876 0.000746 -0.001604 -0.000876 + + + O #7 x O #7 y O #7 z + + O #7 x 0.013402 + O #7 y -0.007659 1.087389 + O #7 z 0.000000 0.000000 0.019328 + + + + + Total dipole moment + ------------------- + + au Debye + + x -0.44676787 -1.13557085 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + + Total dipole moment derivatives + ------------------------------- + + + Symmetry 1 + Ex Ey + + FE#1 x -1.14761705 -0.00000009 + FE#1 y -0.00000015 -1.68599455 + C #2 x 2.35803021 -0.00000000 + C #2 y 0.00000017 0.24844510 + C #3 x 0.49287576 0.26495932 + C #3 y -0.41591438 1.64820712 + C #3 z 0.72038503 -1.72643178 + C #4 x 0.24643787 -0.26495914 + C #4 y 0.41591440 2.31923668 + O #5 x -1.60391360 0.00000000 + O #5 y 0.00000002 -0.08426266 + O #6 x -0.23054184 -0.09322710 + O #6 y 0.27220484 -0.93975640 + O #6 z -0.47147292 1.19626628 + O #7 x -0.11527135 0.09322701 + O #7 y -0.27220490 -1.50587530 + + Symmetry 2 + Ez + + FE#1 z -1.68600070 + C #2 z 0.24844547 + C #3 x -0.45892332 + C #3 y -1.72646677 + C #3 z 3.64172010 + C #4 z 0.32573365 + O #5 z -0.08426279 + O #6 x 0.16147560 + O #6 y 1.19628730 + O #6 z -2.32109070 + O #7 z -0.12454505 + + + + Ex Ey Ez + + FE#1 x -1.147617 -0.000000 0.000000 + FE#1 y -0.000000 -1.685995 0.000000 + FE#1 z 0.000000 0.000000 -1.686001 + + C #2 x 2.358030 -0.000000 0.000000 + C #2 y 0.000000 0.248445 0.000000 + C #2 z 0.000000 0.000000 0.248445 + + C #31 x 0.246438 0.132480 -0.229462 + C #31 y -0.207957 0.824104 -0.863233 + C #31 z 0.360193 -0.863216 1.820860 + + C #32 x 0.246438 0.132480 0.229462 + C #32 y -0.207957 0.824104 0.863233 + C #32 z -0.360193 0.863216 1.820860 + + C #4 x 0.246438 -0.264959 0.000000 + C #4 y 0.415914 2.319237 0.000000 + C #4 z 0.000000 0.000000 0.325734 + + O #5 x -1.603914 0.000000 0.000000 + O #5 y 0.000000 -0.084263 0.000000 + O #5 z 0.000000 0.000000 -0.084263 + + O #61 x -0.115271 -0.046614 0.080738 + O #61 y 0.136102 -0.469878 0.598144 + O #61 z -0.235736 0.598133 -1.160545 + + O #62 x -0.115271 -0.046614 -0.080738 + O #62 y 0.136102 -0.469878 -0.598144 + O #62 z 0.235736 -0.598133 -1.160545 + + O #7 x -0.115271 0.093227 0.000000 + O #7 y -0.272205 -1.505875 0.000000 + O #7 z 0.000000 0.000000 -0.124545 + + @CHECKOUT-I, Total execution time (CPU/WALL): 276.32/ 167.38 seconds. +--executable xvdint finished with status 0 in 167.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + igrd and ihes are 0 0 + gradient from JOBARC + 0.000001257235857 0.000000000000858 0.000000000000000 + -0.000001269162860 -0.000000000007870 0.000000000000000 + 0.000000125782006 -0.000000903724999 0.000001565302542 + 0.000000125782006 -0.000000903724999 -0.000001565302542 + 0.000000125788641 0.000001807454569 0.000000000000000 + -0.000000240425283 0.000000000002406 0.000000000000000 + -0.000000041666177 -0.000000434184296 0.000000752027146 + -0.000000041666177 -0.000000434184296 -0.000000752027146 + -0.000000041668335 0.000000868368679 0.000000000000000 + + masses used (in AMU) in vibrational analysis: + 55.934939300 12.000000000 12.000000000 + 12.000000000 12.000000000 15.994914630 + 15.994914630 15.994914630 15.994914630 + Normal Coordinate Analysis + ---------------------------------------------------------------- + Irreducible Harmonic Infrared Type + Representation Frequency Intensity + ---------------------------------------------------------------- + (cm-1) (km/mol) + ---------------------------------------------------------------- + ---- 1.6665i 0.0047 ROTATION + ---- 0.6187i 0.1265 ROTATION + ---- 0.6180i 0.1123 ROTATION + ---- 0.2199 0.0005 TRANSLATION + ---- 0.3357 0.0000 TRANSLATION + ---- 1.6617 0.0100 TRANSLATION + A2 70.0746 0.0015 VIBRATION + A1 70.0806 0.0015 VIBRATION + A1 92.9783 0.3851 VIBRATION + A1 93.0442 0.0343 VIBRATION + A2 93.0448 0.0343 VIBRATION + A2 312.0519 0.6843 VIBRATION + A1 312.0523 0.6845 VIBRATION + A2 360.9696 0.0000 VIBRATION + A1 402.2707 2.2879 VIBRATION + A2 416.1659 20.6404 VIBRATION + A1 416.1668 20.6401 VIBRATION 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0.000000 -0.145507 0.000000 + Q18 A1 0.002870 0.000000 -0.000000 + Q19 A2 0.000000 0.000000 -0.030236 + Q20 A1 -0.000000 0.030237 0.000000 + Q21 A2 0.000000 -0.000000 0.291434 + Q22 A1 -0.000001 -0.291434 -0.000000 + Q23 A1 -0.231401 0.000001 0.000000 + Q24 A1 -0.810296 0.000001 0.000000 + Q25 A1 -0.000001 -0.926198 0.000000 + Q26 A2 -0.000000 -0.000000 -0.926203 + Q27 A1 -0.098400 0.000000 -0.000000 + ---------------------------------------------------------------- +--------------------------------------------------------------------------- +------------------------------------------------------------ + Parameter (MHz) (CM-1) +------------------------------------------------------------ + + R6 0.124611E-04 0.415659E-09 + R5 0.248949E-04 0.830405E-09 + SI 0.100000E+01 + + A-reduced centrifugal distortion parameters (Ir representation) + + DJ 0.215823E-03 0.719909E-08 + DK -.748355E-04 -.249624E-08 + DJK 0.221200E-03 0.737845E-08 + DELJ 0.190901E-03 0.636777E-08 + DELK -.199447E-03 -.665283E-08 + DELJK 0.370734E-03 0.123664E-07 + delJ 0.856433E-04 0.285675E-08 + delK -.996344E-04 -.332345E-08 + + S-reduced centrifugal distortion parameters (Ir representation) + + DJ 0.240718E-03 0.802950E-08 + DK 0.496392E-04 0.165578E-08 + DJK 0.718308E-04 0.239602E-08 + D1 -.856433E-04 -.285675E-08 + D2 0.249086E-04 0.830861E-09 +------------------------------------------------------------ + Rotationally projected vibrational frequencies + 1 0.0000i + 2 0.0000i + 3 0.0000i + 4 0.0000 + 5 0.0000 + 6 0.0000 + 7 70.0746 + 8 70.0806 + 9 92.9783 + 10 93.0442 + 11 93.0448 + 12 312.0519 + 13 312.0523 + 14 360.9696 + 15 402.2707 + 16 416.1659 + 17 416.1668 + 18 474.1694 + 19 485.1954 + 20 485.2007 + 21 578.1635 + 22 578.1636 + 23 587.7124 + 24 2012.0284 + 25 2028.2111 + 26 2028.2125 + 27 2094.5207 + Zero-point energy: 20.0004 kcal/mol = 83.6817 kJ/mol = 6995.239 cm-1 + + Finite temperature thermodynamic corrections: +======================================================= +Temperature Entropy Enthalpy Gibbs Energy + (K) (J/(mol K)) (kJ/mol) (kJ/mol) +======================================================= + 298.15 411.1853 28.5945 -94.0004 + 100.00 291.1603 5.6463 -23.4697 + 200.00 358.7781 15.6351 -56.1205 + 300.00 412.0679 28.8585 -94.7619 + 400.00 455.1021 43.8484 -138.1924 + 500.00 490.8490 59.8840 -185.5404 + 600.00 521.4363 76.6707 -236.1911 + 700.00 548.2295 94.0589 -289.7018 + 800.00 572.1066 111.9452 -345.7401 + 900.00 593.6574 130.2460 -404.0457 + 1000.00 613.2989 148.8909 -464.4080 + 1100.00 631.3399 167.8217 -526.6522 + 1200.00 648.0174 186.9903 -590.6306 + 1300.00 663.5186 206.3577 -656.2165 + 1400.00 677.9943 225.8918 -723.3002 + 1500.00 691.5680 245.5666 -791.7854 + 1600.00 704.3426 265.3611 -861.5872 + 1700.00 716.4046 285.2576 -932.6301 + 1800.00 727.8270 305.2419 -1004.8468 + 1900.00 738.6728 325.3021 -1078.1763 + 2000.00 748.9960 345.4281 -1152.5639 +======================================================= + @CHECKOUT-I, Total execution time (CPU/WALL): 1.12/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + The final electronic energy is -1714.949093725387002 a.u. + This computation required 213941.26 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Fri 30 May 2025 12:27:55 AM PDT +Total of 213942 seconds elapsed for this process. diff --git a/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.quadrature b/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.quadrature new file mode 100644 index 0000000..699edbf --- /dev/null +++ b/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.quadrature @@ -0,0 +1,262 @@ +% frequency (in cm**-1) + 70.0746093735 +% back-transformed dimensionless normal coordinates (in bohr) + -0.0000000000 0.0000000000 0.0374208286 + -0.0000000000 0.0000000000 0.0684584903 + -0.0327673734 -0.0491530096 0.0105093632 + -0.0000000000 0.0000000000 -0.0746806175 + 0.0327673734 0.0491530096 0.0105093632 + -0.0000000000 0.0000000000 0.1125222240 + -0.0687259208 -0.1069652581 -0.0229303931 + -0.0000000000 0.0000000000 -0.2082724628 + 0.0687259208 0.1069652580 -0.0229303931 +% frequency (in cm**-1) + 70.0806178942 +% back-transformed dimensionless normal coordinates (in bohr) + 0.0000009204 0.0373804645 -0.0000000000 + 0.0000009227 0.0684332957 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-0.8136617153 2.8395490392 4.9182432065 diff --git a/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.sh b/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.sh new file mode 100644 index 0000000..6fee0d0 --- /dev/null +++ b/14433/Freq/FeCO4-C3v-S0/FeCO4-C3v-S0.sh @@ -0,0 +1,68 @@ +#!/bin/bash +#SBATCH --job-name=FeCO4-C3v-S0.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --mem=32G +#SBATCH --output=FeCO4-C3v-S0.out +#SBATCH --error=FeCO4-C3v-S0.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=FeCO4-C3v-S0.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make FeCO4-C3v-S020250305091610 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir FeCO4-C3v-S020250305091610 +if [ -e FeCO4-C3v-S020250305091610/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd FeCO4-C3v-S020250305091610 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > FeCO4-C3v-S0.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp FeCO4-C3v-S0.out $JOBPATH/FeCO4-C3v-S0.out +cp MOLDEN $JOBPATH/FeCO4-C3v-S0.molden +cp QUADRATURE $JOBPATH/FeCO4-C3v-S0.quadrature + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf FeCO4-C3v-S020250305091610 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Freq/FeCO4-C3v-S0/GENBAS b/14433/Freq/FeCO4-C3v-S0/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Freq/FeCO4-C3v-S0/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 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7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/Freq/FeCO4-C3v-S0/Save.out b/14433/Freq/FeCO4-C3v-S0/Save.out new file mode 100644 index 0000000..b4cc7d0 --- /dev/null +++ b/14433/Freq/FeCO4-C3v-S0/Save.out @@ -0,0 +1,25938 @@ + --invoking executable-- +/opt/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 + + node013 + Tue 04 Mar 2025 03:01:44 PM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.78700 +rFeCEq = 1.84962 +rFeOAx = 2.93616 +rFeOEq = 2.99880 +aCAxCEq = 92.43000 +aCAxOEq = 91.88960 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 9 unique internal coordinates. + Of these, 6 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7870000000 + rFeCE 1.8496200000 + aCAxC 92.4300000000 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9361600000 + d0 0.0000000000 + rFeOE 2.9988000000 + aCAxO 91.8896000000 +-------------------------------------------------------------------------------- + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0304297017 0.0390355725 0.0390355725 + Rotational constants (in MHz): + 912.2596355569 1170.2571863303 1170.2571863303 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 578.158117308390274 a.u. + *ERROR* Parameters 11 and 5 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 3 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 8 are not equivalent [both called aCAxC]. + *WARNING* Parameter aCAxC[ 11] cannot have a nonzero derivative, + but is being optimized. Reconstruction of Z-matrix recommended. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 6 coordinates. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 7] rFeCA[ 1] aCAxO[17] aCAxC[ 8] rFeOE[16] rFeOA[10] + *The following 6 parameters are to be optimized: + rFeCA[ 1] rFeCE[ 2] aCAxC[ 3] rFeOA[10] rFeOE[13] aCAxO[14] + +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.68469492 -0.00000000 0.00000000 + C 6 2.69224637 -0.00000000 0.00000000 + C 6 -0.83289038 1.74606645 -3.02427580 + C 6 -0.83289038 -3.49213290 -0.00000000 + C 6 -0.83289038 1.74606645 3.02427580 + O 8 4.86384450 -0.00000000 0.00000000 + O 8 -0.87155433 2.83191516 -4.90502094 + O 8 -0.87155433 -5.66383032 -0.00000000 + O 8 -0.87155433 2.83191516 4.90502094 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.78700 0.00000 + C [ 3] 1.84962 2.62578 0.00000 + C [ 4] 1.84962 2.62578 3.20076 0.00000 + C [ 5] 1.84962 2.62578 3.20076 3.20076 0.00000 + O [ 6] 2.93616 1.14916 3.53591 3.53591 3.53591 + O [ 7] 2.99880 3.54113 1.14939 4.23521 4.23521 + O [ 8] 2.99880 3.54113 4.23521 1.14939 4.23521 + O [ 9] 2.99880 3.54113 4.23521 4.23521 1.14939 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.26550 0.00000 + O [ 8] 4.26550 5.19125 0.00000 + O [ 9] 4.26550 5.19125 5.19125 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0304297017 0.0390355725 0.0390355725 + Rotational constants (in MHz): + 912.2596355569 1170.2571863303 1170.2571863303 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.40/ 0.51 seconds. +--executable xjoda finished with status 0 in 0.54 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.684694920381894 -0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 578.1581173084 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.81/ 0.08 SECONDS. + @TWOEL-I, 11927991 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14798817 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7653293 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34380101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.21/ 17.75 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.09/ 17.84 seconds. +--executable xvmol finished with status 0 in 17.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1051790 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. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 29 12 + Beta population by irrep: 29 12 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + 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0.7448459627D-09 + current occupation vector + 28 13 + 28 13 + 102 -1713.233881654943616 0.2815609967D-09 + current occupation vector + 28 13 + 28 13 + 103 -1713.233881654955439 0.3706626117D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000583 + E(SCF)= -1713.233881654945435 0.7580380768D-10 + + + Final occupancies: + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3548411759 -7111.8267866823 A1 A' (1) + 2 2 -31.9223383193 -868.6509870297 A1 A' (1) + 3 3 -27.4084594915 -745.8220996255 A1 A' (1) + 4 4 -27.3987007238 -745.5565500565 E A' (1) + 5 98 -27.3987007238 -745.5565500563 E A'' (2) + 6 5 -20.6714371734 -562.4984023544 A1 A' (1) + 7 99 -20.6646505507 -562.3137289634 A'' (2) + 8 6 -20.6646505507 -562.3137289628 A' (1) + 9 7 -20.6646501569 -562.3137182470 A' (1) + 10 8 -11.3933861373 -310.0297984054 A1 A' (1) + 11 100 -11.3908710550 -309.9613595384 A'' (2) + 12 9 -11.3908710550 -309.9613595377 A' (1) + 13 10 -11.3908707561 -309.9613514035 A' (1) + 14 11 -4.1115095229 -111.8798619798 A1 A' (1) + 15 12 -2.7004195143 -73.4821507447 A1 A' (1) + 16 13 -2.6891790240 -73.1762814531 E A' (1) + 17 101 -2.6891790240 -73.1762814529 E A'' (2) + 18 14 -1.5156474620 -41.2428641882 A1 A' (1) + 19 15 -1.5083251823 -41.0436148286 A1 A' (1) + 20 102 -1.5081920943 -41.0399933192 E A'' (2) + 21 16 -1.5081920943 -41.0399933186 E A' (1) + 22 17 -0.8357763932 -22.7426318719 A1 A' (1) + 23 103 -0.8054739647 -21.9180608715 E A'' (2) + 24 18 -0.8054739647 -21.9180608710 E A' (1) + 25 19 -0.8040284419 -21.8787261965 A1 A' (1) + 26 20 -0.7026894015 -19.1211507155 A1 A' (1) + 27 104 -0.6566709876 -17.8689260107 E A'' (2) + 28 21 -0.6566709876 -17.8689260105 E A' (1) + 29 22 -0.6430305749 -17.4977515125 E A' (1) + 30 105 -0.6430305749 -17.4977515121 E A'' (2) + 31 23 -0.6370630481 -17.3353668505 A1 A' (1) + 32 106 -0.6340432879 -17.2531950000 A2 A'' (2) + 33 107 -0.6308676140 -17.1667805191 E A'' (2) + 34 24 -0.6308676140 -17.1667805188 E A' (1) + 35 108 -0.6185905984 -16.8327059405 E A'' (2) + 36 25 -0.6185905984 -16.8327059403 E A' (1) + 37 26 -0.5997279539 -16.3194272901 A1 A' (1) + 38 27 -0.4878932477 -13.2762502225 E A' (1) + 39 109 -0.4878932477 -13.2762502214 E A'' (2) + 40 28 -0.3284768413 -8.9383092662 E A' (1) + 41 110 -0.3284768412 -8.9383092630 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0271036132 0.7375268093 A1 A' (1) + 43 30 0.0882579800 2.4016217331 A1 A' (1) + 44 31 0.1118178772 3.0427191271 E A' (1) + 45 111 0.1118178772 3.0427191272 E A'' (2) + 46 32 0.1160071895 3.1567161114 E A' (1) + 47 112 0.1160071895 3.1567161117 E A'' (2) + 48 33 0.1339029288 3.6436839344 A1 A' (1) + 49 113 0.1429538623 3.8899723555 A2 A'' (2) + 50 34 0.1586446603 4.3169406752 E A' (1) + 51 114 0.1586446603 4.3169406766 E A'' (2) + 52 115 0.1954069230 5.3172927007 E A'' (2) + 53 35 0.1954069230 5.3172927011 E A' (1) + 54 36 0.2582533379 7.0274305920 A1 A' (1) + 55 37 0.3039258356 8.2702424385 A1 A' (1) + 56 38 0.3652912116 9.9400792115 E A' (1) + 57 116 0.3652912116 9.9400792117 E A'' (2) + 58 39 0.3976855664 10.8215744189 E A' (1) + 59 117 0.3976855664 10.8215744191 E A'' (2) + 60 40 0.4009852094 10.9113622712 A1 A' (1) + 61 41 0.5201984288 14.1553188904 A1 A' (1) + 62 42 0.5377240916 14.6322164199 A1 A' (1) + 63 43 0.5397989771 14.6886769256 E A' (1) + 64 118 0.5397989772 14.6886769263 E A'' (2) + 65 44 0.6547642447 17.8170409004 E A' (1) + 66 119 0.6547642448 17.8170409009 E A'' (2) + 67 45 0.6717879684 18.2802799717 A1 A' (1) + 68 120 0.7207563930 19.6127785476 E A'' (2) + 69 46 0.7207563930 19.6127785478 E A' (1) + 70 121 0.7724092132 21.0183232411 A2 A'' (2) + 71 47 0.7812714753 21.2594776529 A1 A' (1) + 72 122 0.7959291847 21.6583342034 E A'' (2) + 73 48 0.7959291847 21.6583342035 E A' (1) + 74 49 0.8319946965 22.6397266729 A1 A' (1) + 75 50 0.8673767790 23.6025220853 E A' (1) + 76 123 0.8673767790 23.6025220857 E A'' (2) + 77 51 0.9190802868 25.0094460586 A1 A' (1) + 78 52 0.9278602061 25.2483598088 E A' (1) + 79 124 0.9278602061 25.2483598089 E A'' (2) + 80 53 0.9950239483 27.0759781481 A1 A' (1) + 81 54 1.0145497133 27.6073012281 A1 A' (1) + 82 125 1.0210771747 27.7849224828 E A'' (2) + 83 55 1.0210771748 27.7849224831 E A' (1) + 84 56 1.1782029382 32.0605318744 A1 A' (1) + 85 57 1.2291038644 33.4456164914 E A' (1) + 86 126 1.2291038644 33.4456164916 E A'' (2) + 87 127 1.2475905205 33.9486639808 E A'' (2) + 88 58 1.2475905206 33.9486639811 E A' (1) + 89 128 1.2815256486 34.8720857614 E A'' (2) + 90 59 1.2815256486 34.8720857614 E A' (1) + 91 129 1.2883733690 35.0584217049 A2 A'' (2) + 92 60 1.3012019407 35.4075048886 A1 A' (1) + 93 130 1.3078214134 35.5876298987 E A'' (2) + 94 61 1.3078214134 35.5876298988 E A' (1) + 95 131 1.3199657265 35.9180934590 A2 A'' (2) + 96 62 1.3350114011 36.3275070789 A1 A' (1) + 97 132 1.3548663325 36.8677872281 E A'' (2) + 98 63 1.3548663325 36.8677872281 E A' (1) + 99 64 1.4091143062 38.3439496404 E A' (1) + 100 133 1.4091143062 38.3439496405 E A'' (2) + 101 65 1.4392003170 39.1626316150 E A' (1) + 102 134 1.4392003170 39.1626316153 E A'' (2) + 103 135 1.4538351549 39.5608657995 A2 A'' (2) + 104 66 1.4838782337 40.3783795351 E A' (1) + 105 136 1.4838782337 40.3783795352 E A'' (2) + 106 67 1.5491698289 42.1550541656 A1 A' (1) + 107 68 1.5700405983 42.7229766742 E A' (1) + 108 137 1.5700405984 42.7229766757 E A'' (2) + 109 69 1.5854777658 43.1430433567 A1 A' (1) + 110 138 1.6772400608 45.6400223486 E A'' (2) + 111 70 1.6772400608 45.6400223488 E A' (1) + 112 71 1.7006916293 46.2781719700 A1 A' (1) + 113 72 1.7942106045 48.8229526586 A1 A' (1) + 114 73 1.7989276177 48.9513091141 E A' (1) + 115 139 1.7989276177 48.9513091146 E A'' (2) + 116 74 2.1049311202 57.2780877414 A1 A' (1) + 117 140 2.1105196521 57.4301594263 E A'' (2) + 118 75 2.1105196521 57.4301594264 E A' (1) + 119 76 2.1195284234 57.6753005561 A1 A' (1) + 120 77 2.1884299999 59.5502077710 E A' (1) + 121 141 2.1884299999 59.5502077717 E A'' (2) + 122 78 2.3147179989 62.9866789307 A1 A' (1) + 123 79 2.4057379649 65.4634581241 E A' (1) + 124 142 2.4057379650 65.4634581247 E A'' (2) + 125 80 2.8527978250 77.6285753791 A1 A' (1) + 126 143 2.9360257098 79.8933212612 E A'' (2) + 127 81 2.9360257098 79.8933212612 E A' (1) + 128 144 2.9365360389 79.9072080235 A2 A'' (2) + 129 145 2.9395366294 79.9888582416 E A'' (2) + 130 82 2.9395366294 79.9888582422 E A' (1) + 131 83 2.9410747945 80.0307138403 E A' (1) + 132 146 2.9410747945 80.0307138409 E A'' (2) + 133 84 2.9548920973 80.4067017641 A1 A' (1) + 134 85 3.0634399423 83.3604387923 A1 A' (1) + 135 86 3.0730143099 83.6209705797 E A' (1) + 136 147 3.0730143099 83.6209705797 E A'' (2) + 137 148 3.2382655829 88.1176863270 A2 A'' (2) + 138 149 3.3005052710 89.8113143442 E A'' (2) + 139 87 3.3005052711 89.8113143444 E A' (1) + 140 88 3.4883029036 94.9215477256 E A' (1) + 141 150 3.4883029036 94.9215477258 E A'' (2) + 142 89 3.4923578999 95.0318897845 A1 A' (1) + 143 90 3.5698880484 97.1415923794 E A' (1) + 144 151 3.5698880484 97.1415923798 E A'' (2) + 145 152 3.7419448297 101.8234954220 E A'' (2) + 146 91 3.7419448297 101.8234954221 E A' (1) + 147 92 3.8396597105 104.4824525074 A1 A' (1) + 148 153 3.8526070520 104.8347675810 E A'' (2) + 149 93 3.8526070520 104.8347675813 E A' (1) + 150 94 3.8593964609 105.0195167889 A1 A' (1) + 151 154 3.9405067130 107.2266389582 A2 A'' (2) + 152 95 4.1623702635 113.2638530927 E A' (1) + 153 155 4.1623702635 113.2638530928 E A'' (2) + 154 96 4.2863625422 116.6378545277 A1 A' (1) + 155 97 4.4878747813 122.1212813247 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 306.56/ 28.95 seconds. +--executable xvscf finished with status 0 in 28.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11927991 AO integrals were read. + 7477568 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7653293 AO integrals were read. + 5301436 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14798817 AO integrals were read. + 10289880 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5156475 1 70 2.1049311 1 + 2 -1.5083252 1 71 2.1105197 1 + 3 -1.5081921 1 72 2.1195284 1 + 4 -0.8357764 1 73 2.1884300 1 + 5 -0.8054740 1 74 2.3147180 1 + 6 -0.8040284 1 75 2.4057380 1 + 7 -0.7026894 1 76 2.8527978 1 + 8 -0.6566710 1 77 2.9360257 1 + 9 -0.6430306 1 78 2.9395366 1 + 10 -0.6370630 1 79 2.9410748 1 + 11 -0.6308676 1 80 2.9548921 1 + 12 -0.6185906 1 81 3.0634399 1 + 13 -0.5997280 1 82 3.0730143 1 + 14 -0.4878932 1 83 3.3005053 1 + 15 -0.3284768 1 84 3.4883029 1 + 16 -1.5081921 2 85 3.4923579 1 + 17 -0.8054740 2 86 3.5698880 1 + 18 -0.6566710 2 87 3.7419448 1 + 19 -0.6430306 2 88 3.8396597 1 + 20 -0.6340433 2 89 3.8526071 1 + 21 -0.6308676 2 90 3.8593965 1 + 22 -0.6185906 2 91 4.1623703 1 + 23 -0.4878932 2 92 4.2863625 1 + 24 -0.3284768 2 93 4.4878748 1 + 25 0.0271036 1 94 0.1118179 2 + 26 0.0882580 1 95 0.1160072 2 + 27 0.1118179 1 96 0.1429539 2 + 28 0.1160072 1 97 0.1586447 2 + 29 0.1339029 1 98 0.1954069 2 + 30 0.1586447 1 99 0.3652912 2 + 31 0.1954069 1 100 0.3976856 2 + 32 0.2582533 1 101 0.5397990 2 + 33 0.3039258 1 102 0.6547642 2 + 34 0.3652912 1 103 0.7207564 2 + 35 0.3976856 1 104 0.7724092 2 + 36 0.4009852 1 105 0.7959292 2 + 37 0.5201984 1 106 0.8673768 2 + 38 0.5377241 1 107 0.9278602 2 + 39 0.5397990 1 108 1.0210772 2 + 40 0.6547642 1 109 1.2291039 2 + 41 0.6717880 1 110 1.2475905 2 + 42 0.7207564 1 111 1.2815256 2 + 43 0.7812715 1 112 1.2883734 2 + 44 0.7959292 1 113 1.3078214 2 + 45 0.8319947 1 114 1.3199657 2 + 46 0.8673768 1 115 1.3548663 2 + 47 0.9190803 1 116 1.4091143 2 + 48 0.9278602 1 117 1.4392003 2 + 49 0.9950239 1 118 1.4538352 2 + 50 1.0145497 1 119 1.4838782 2 + 51 1.0210772 1 120 1.5700406 2 + 52 1.1782029 1 121 1.6772401 2 + 53 1.2291039 1 122 1.7989276 2 + 54 1.2475905 1 123 2.1105197 2 + 55 1.2815256 1 124 2.1884300 2 + 56 1.3012019 1 125 2.4057380 2 + 57 1.3078214 1 126 2.9360257 2 + 58 1.3350114 1 127 2.9365360 2 + 59 1.3548663 1 128 2.9395366 2 + 60 1.4091143 1 129 2.9410748 2 + 61 1.4392003 1 130 3.0730143 2 + 62 1.4838782 1 131 3.2382656 2 + 63 1.5491698 1 132 3.3005053 2 + 64 1.5700406 1 133 3.4883029 2 + 65 1.5854778 1 134 3.5698880 2 + 66 1.6772401 1 135 3.7419448 2 + 67 1.7006916 1 136 3.8526071 2 + 68 1.7942106 1 137 3.9405067 2 + 69 1.7989276 1 138 4.1623703 2 +------------------------------------------------------------------------ + -1.5156474620169142 -1.5083251823441639 -1.5081920942901295 -0.83577639319394892 -0.80547396465575105 -0.80402844187856792 -0.70268940150723935 -0.65667098757234754 -0.64303057493699378 -0.63706304805098046 -0.63086761398554825 -0.61859059838587260 -0.59972795392985589 -0.48789324774004594 -0.32847684128315235 -1.5081920943122578 -0.80547396467468368 -0.65667098758165754 -0.64303057492057525 -0.63404328792624121 -0.63086761399643143 -0.61859059839271535 -0.48789324769900233 -0.32847684116803572 2.7103613161387218E-002 8.8257980045613693E-002 0.11181787718501335 0.11600718952607378 0.13390292881605043 0.15864466027665280 0.19540692301080856 0.25825333790374350 0.30392583563149006 0.36529121159937039 0.39768556636299690 0.40098520941714033 0.52019842880918254 0.53772409159844547 0.53979897712879532 0.65476424474676487 0.67178796840184651 0.72075639299593042 0.78127147526549856 0.79592918467744223 0.83199469648792168 0.86737677898814214 0.91908028676587283 0.92786020606231734 0.99502394825210960 1.0145497133411376 1.0210771747500640 1.1782029382007206 1.2291038643554277 1.2475905205584843 1.2815256486139530 1.3012019406765263 1.3078214134002193 1.3350114011090235 1.3548663324525037 1.4091143061976725 1.4392003169906209 1.4838782336628060 1.5491698288891815 1.5700405983104628 1.5854777657766510 1.6772400608212616 1.7006916292969445 1.7942106044710013 1.7989276176999727 2.1049311201657939 2.1105196520958378 2.1195284233914435 2.1884299998889887 2.3147179988897442 2.4057379649480697 2.8527978250115669 2.9360257097858566 2.9395366294442313 2.9410747944661813 2.9548920972591888 3.0634399422820766 3.0730143098734510 3.3005052710544756 3.4883029036138304 3.4923578999111218 3.5698880483736786 3.7419448296827280 3.8396597104792853 3.8526070519918507 3.8593964608546241 4.1623702634936812 4.2863625422186509 4.4878747812824979 0.11181787719172157 0.11600718954042213 0.14295386229697857 0.15864466033016811 0.19540692299752696 0.36529121160826877 0.39768556636998120 0.53979897715704872 0.65476424476452511 0.72075639298671967 0.77240921316514799 0.79592918467434082 0.86737677900390420 0.92786020606833375 1.0210771747372374 1.2291038643640810 1.2475905205466651 1.2815256486135791 1.2883733689518448 1.3078214133973876 1.3199657265139100 1.3548663324511980 1.4091143062030203 1.4392003170008631 1.4538351548685631 1.4838782336648124 1.5700405983663186 1.6772400608133211 1.7989276177193116 2.1105196520910918 2.1884299999114636 2.4057379649670376 2.9360257097853384 2.9365360389387498 2.9395366294248975 2.9410747944866662 3.0730143098756177 3.2382655828884128 3.3005052710476948 3.4883029036220781 3.5698880483875004 3.7419448296789719 3.8526070519806908 3.9405067130163483 4.1623702634975501 + @CHECKOUT-I, Total execution time (CPU/WALL): 163.50/ 22.08 seconds. +--executable xvtran finished with status 0 in 22.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774998 + PPPH 8992052 + PPHH 1877974 + PHPH 988425 + PHHH 412560 + HHHH 22875 + + TOTAL 23068884 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.233881654945 a.u. + E2(AA) = -0.271276601128 a.u. + E2(AB) = -1.207533881326 a.u. + E2(TOT) = -1.750087083583 a.u. + Total MP2 energy = -1714.983968738528 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.08159 [ 15 15 30 30]-0.08159 [ 24 15 97 30]-0.05783 +[ 15 24 30 97]-0.05783 [ 24 14 97 28]-0.04148 [ 14 24 28 97]-0.04148 +[ 23 15 95 30]-0.04148 [ 15 23 30 95]-0.04148 [ 15 14 30 28]-0.03827 +[ 14 15 28 30]-0.03827 [ 23 24 95 97]-0.03827 [ 24 23 97 95]-0.03827 +[ 14 14 28 28]-0.03504 [ 23 23 95 95]-0.03504 [ 15 15 30 27]-0.03299 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6826397733. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.14/ 3.02 seconds. +--executable xintprc finished with status 0 in 3.06 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.750087083583 a.u. + The total correlation energy is -1.414163236516 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.87050460E-01. + Largest element of DIIS residual : -0.87050460E-01. + The total correlation energy is -1.714734080073 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.78326003E-01. + Largest element of DIIS residual : -0.19886102E-01. + The total correlation energy is -1.592944115899 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33346831E-01. + Largest element of DIIS residual : -0.15700763E-01. + The total correlation energy is -1.597004469079 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.10567714E-01. + Largest element of DIIS residual : -0.74200775E-02. + The total correlation energy is -1.615693470401 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.38460668E-02. + Largest element of DIIS residual : -0.35344080E-02. + The total correlation energy is -1.616815978085 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35943736E-02. + Largest element of DIIS residual : -0.25212539E-02. + The total correlation energy is -1.617847372910 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14066673E-02. + Largest element of DIIS residual : -0.88053538E-03. + The total correlation energy is -1.619694185361 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.78866436E-03. + Largest element of DIIS residual : -0.37354263E-03. + The total correlation energy is -1.619202776719 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.32094526E-03. + Largest element of DIIS residual : -0.17556744E-03. + The total correlation energy is -1.619126924674 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.16577805E-03. + Largest element of DIIS residual : 0.11252302E-03. + The total correlation energy is -1.619305392854 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.84717277E-04. + Largest element of DIIS residual : 0.80946680E-04. + The total correlation energy is -1.619199629792 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.50991252E-04. + Largest element of DIIS residual : 0.32236591E-04. + The total correlation energy is -1.619247377551 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.25723295E-04. + Largest element of DIIS residual : -0.21424128E-04. + The total correlation energy is -1.619264245830 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12112671E-04. + Largest element of DIIS residual : 0.12366767E-04. + The total correlation energy is -1.619251050277 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12781850E-04. + Largest element of DIIS residual : 0.86613464E-05. + The total correlation energy is -1.619250689464 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10112618E-04. + Largest element of DIIS residual : 0.53810758E-05. + The total correlation energy is -1.619256778355 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.51499579E-05. + Largest element of DIIS residual : 0.47084629E-05. + The total correlation energy is -1.619249452272 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.27205201E-05. + Largest element of DIIS residual : -0.24343941E-05. + The total correlation energy is -1.619252342660 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.27551864E-05. + Largest element of DIIS residual : -0.19241825E-05. + The total correlation energy is -1.619251532710 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11305144E-05. + Largest element of DIIS residual : -0.11063509E-05. + The total correlation energy is -1.619250574675 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10666139E-05. + Largest element of DIIS residual : -0.67115902E-06. + The total correlation energy is -1.619250283912 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.44870449E-06. + Largest element of DIIS residual : 0.39351517E-06. + The total correlation energy is -1.619250516841 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.23664979E-06. + Largest element of DIIS residual : 0.16202709E-06. + The total correlation energy is -1.619250020887 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.11687872E-06. + Largest element of DIIS residual : -0.19701151E-06. + The total correlation energy is -1.619250238252 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18020575E-06. + Largest element of DIIS residual : -0.90136098E-07. + The total correlation energy is -1.619250132745 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.63657484E-07. + Largest element of DIIS residual : 0.72099305E-07. + The total correlation energy is -1.619250091163 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.74499548E-07. + Largest element of DIIS residual : -0.48154418E-07. + The total correlation energy is -1.619250101196 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.38177741E-07. + Largest element of DIIS residual : -0.39390078E-07. + The total correlation energy is -1.619250132953 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.27781824E-07. + Largest element of DIIS residual : 0.25473920E-07. + The total correlation energy is -1.619250110252 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.25559529E-07. + Largest element of DIIS residual : -0.27345443E-07. + The total correlation energy is -1.619250134388 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.10543289E-07. + Largest element of DIIS residual : -0.93275285E-08. + The total correlation energy is -1.619250130614 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.11662297E-07. + Largest element of DIIS residual : 0.78118744E-08. + The total correlation energy is -1.619250133181 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.59990447E-08. + Largest element of DIIS residual : -0.32541686E-08. + Amplitude equations converged in 33iterations. + The total correlation energy is -1.619250137216 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ]-0.10075 [ 23 95 ]-0.10075 [ 23 94 ] 0.08356 +[ 14 27 ] 0.08356 [ 13 33 ]-0.07986 [ 13 32 ] 0.07062 +[ 13 25 ]-0.06637 [ 8 28 ] 0.05540 [ 18 95 ] 0.05540 +[ 20 96 ] 0.04909 [ 10 32 ] 0.04776 [ 13 36 ]-0.04646 +[ 13 37 ]-0.04227 [ 13 29 ]-0.04184 [ 9 30 ] 0.03853 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3028336085. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.06102 [ 15 15 30 30]-0.06102 [ 14 14 28 28]-0.03477 +[ 23 23 95 95]-0.03477 [ 24 15 97 30]-0.03010 [ 15 24 30 97]-0.03010 +[ 18 18 98 98]-0.02931 [ 8 8 31 31]-0.02931 [ 20 20 96 96]-0.02825 +[ 24 14 97 28]-0.02784 [ 14 24 28 97]-0.02784 [ 23 15 95 30]-0.02784 +[ 15 23 30 95]-0.02784 [ 9 9 96 96]-0.02585 [ 19 19 96 96]-0.02585 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6777582550. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.750087083583 -1714.983968738528 DIIS + 1 -1.414163236516 -1714.648044891461 DIIS + 2 -1.714734080073 -1714.948615735019 DIIS + 3 -1.592944115899 -1714.826825770844 DIIS + 4 -1.597004469079 -1714.830886124024 DIIS + 5 -1.615693470401 -1714.849575125346 DIIS + 6 -1.616815978085 -1714.850697633031 DIIS + 7 -1.617847372910 -1714.851729027855 DIIS + 8 -1.619694185361 -1714.853575840307 DIIS + 9 -1.619202776719 -1714.853084431665 DIIS + 10 -1.619126924674 -1714.853008579619 DIIS + 11 -1.619305392854 -1714.853187047800 DIIS + 12 -1.619199629792 -1714.853081284738 DIIS + 13 -1.619247377551 -1714.853129032496 DIIS + 14 -1.619264245830 -1714.853145900775 DIIS + 15 -1.619251050277 -1714.853132705222 DIIS + 16 -1.619250689464 -1714.853132344410 DIIS + 17 -1.619256778355 -1714.853138433301 DIIS + 18 -1.619249452272 -1714.853131107218 DIIS + 19 -1.619252342660 -1714.853133997605 DIIS + 20 -1.619251532710 -1714.853133187656 DIIS + 21 -1.619250574675 -1714.853132229621 DIIS + 22 -1.619250283912 -1714.853131938857 DIIS + 23 -1.619250516841 -1714.853132171787 DIIS + 24 -1.619250020887 -1714.853131675833 DIIS + 25 -1.619250238252 -1714.853131893197 DIIS + 26 -1.619250132745 -1714.853131787690 DIIS + 27 -1.619250091163 -1714.853131746108 DIIS + 28 -1.619250101196 -1714.853131756141 DIIS + 29 -1.619250132953 -1714.853131787899 DIIS + 30 -1.619250110252 -1714.853131765198 DIIS + 31 -1.619250134388 -1714.853131789333 DIIS + 32 -1.619250130614 -1714.853131785560 DIIS + 33 -1.619250137216 -1714.853131792161 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.853131792161 + E(CCSD + T(CCSD)) = -1714.981057189643 + E(CCSD(T)) = -1714.948284330405 + @CHECKOUT-I, Total execution time (CPU/WALL): 29311.16/ 937.62 seconds. +--executable xvcc finished with status 0 in 937.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.57791966E-01. + Largest element of DIIS residual : 0.57791966E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.54912779E-01. + Largest element of DIIS residual : -0.73198623E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.62281095E-02. + Largest element of DIIS residual : 0.23437612E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.16413105E-02. + Largest element of DIIS residual : -0.17329713E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.73736888E-03. + Largest element of DIIS residual : 0.65627050E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.52023640E-03. + Largest element of DIIS residual : -0.45566317E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20200722E-03. + Largest element of DIIS residual : 0.13802085E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.95991674E-04. + Largest element of DIIS residual : 0.99071186E-04. + Convergence information after 9 iterations: + Largest element of residual vector : 0.46283281E-04. + Largest element of DIIS residual : 0.44698328E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.30566584E-04. + Largest element of DIIS residual : 0.28897950E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.18437262E-04. + Largest element of DIIS residual : 0.13547317E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.69440236E-05. + Largest element of DIIS residual : -0.52277805E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.68537876E-05. + Largest element of DIIS residual : -0.51387671E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.38033987E-05. + Largest element of DIIS residual : -0.44500922E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.20312214E-05. + Largest element of DIIS residual : -0.15455518E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.16475965E-05. + Largest element of DIIS residual : -0.98132017E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.61151810E-06. + Largest element of DIIS residual : 0.45897914E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.34839183E-06. + Largest element of DIIS residual : -0.31058455E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.24325344E-06. + Largest element of DIIS residual : -0.17888870E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.20809696E-06. + Largest element of DIIS residual : 0.17596614E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.64708696E-07. + Largest element of DIIS residual : 0.50625984E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.36401981E-07. + Largest element of DIIS residual : 0.24018161E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.20682054E-07. + Largest element of DIIS residual : -0.19913519E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.12065626E-07. + Largest element of DIIS residual : -0.11650658E-07. + Convergence information after 25 iterations: + Largest element of residual vector : -0.93378221E-08. + Largest element of DIIS residual : -0.76612570E-08. + Amplitude equations converged in 25 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2166.54/ 75.30 seconds. +--executable xlambda finished with status 0 in 75.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.233881654945435 0.0000000000D+00 + + + calling reload -8915122997662 -8915122997817 -8915122967173 -8915122943148 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000583 + E(SCF)= -1713.233881654945435 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3548411759 -7111.8267866823 A1 A' (1) + 2 2 -31.9223383193 -868.6509870297 A1 A' (1) + 3 3 -27.4084594915 -745.8220996255 A1 A' (1) + 4 4 -27.3987007238 -745.5565500565 E A' (1) + 5 98 -27.3987007238 -745.5565500563 E A'' (2) + 6 5 -20.6714371734 -562.4984023544 A1 A' (1) + 7 99 -20.6646505507 -562.3137289634 A'' (2) + 8 6 -20.6646505507 -562.3137289628 A' (1) + 9 7 -20.6646501569 -562.3137182470 A' (1) + 10 8 -11.3933861373 -310.0297984054 A1 A' (1) + 11 100 -11.3908710550 -309.9613595384 A'' (2) + 12 9 -11.3908710550 -309.9613595377 A' (1) + 13 10 -11.3908707561 -309.9613514035 A' (1) + 14 11 -4.1115095229 -111.8798619798 A1 A' (1) + 15 12 -2.7004195143 -73.4821507447 A1 A' (1) + 16 13 -2.6891790240 -73.1762814531 E A' (1) + 17 101 -2.6891790240 -73.1762814529 E A'' (2) + 18 14 -1.5156474620 -41.2428641882 A1 A' (1) + 19 15 -1.5083251823 -41.0436148286 A1 A' (1) + 20 102 -1.5081920943 -41.0399933192 E A'' (2) + 21 16 -1.5081920943 -41.0399933186 E A' (1) + 22 17 -0.8357763932 -22.7426318719 A1 A' (1) + 23 103 -0.8054739647 -21.9180608715 E A'' (2) + 24 18 -0.8054739647 -21.9180608710 E A' (1) + 25 19 -0.8040284419 -21.8787261965 A1 A' (1) + 26 20 -0.7026894015 -19.1211507155 A1 A' (1) + 27 104 -0.6566709876 -17.8689260107 E A'' (2) + 28 21 -0.6566709876 -17.8689260105 E A' (1) + 29 22 -0.6430305749 -17.4977515125 E A' (1) + 30 105 -0.6430305749 -17.4977515121 E A'' (2) + 31 23 -0.6370630481 -17.3353668505 A1 A' (1) + 32 106 -0.6340432879 -17.2531950000 A2 A'' (2) + 33 107 -0.6308676140 -17.1667805191 E A'' (2) + 34 24 -0.6308676140 -17.1667805188 E A' (1) + 35 108 -0.6185905984 -16.8327059405 E A'' (2) + 36 25 -0.6185905984 -16.8327059403 E A' (1) + 37 26 -0.5997279539 -16.3194272901 A1 A' (1) + 38 27 -0.4878932477 -13.2762502225 E A' (1) + 39 109 -0.4878932477 -13.2762502214 E A'' (2) + 40 28 -0.3284768413 -8.9383092662 E A' (1) + 41 110 -0.3284768412 -8.9383092630 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0271036132 0.7375268093 A1 A' (1) + 43 30 0.0882579800 2.4016217331 A1 A' (1) + 44 31 0.1118178772 3.0427191271 E A' (1) + 45 111 0.1118178772 3.0427191272 E A'' (2) + 46 32 0.1160071895 3.1567161114 E A' (1) + 47 112 0.1160071895 3.1567161117 E A'' (2) + 48 33 0.1339029288 3.6436839344 A1 A' (1) + 49 113 0.1429538623 3.8899723555 A2 A'' (2) + 50 34 0.1586446603 4.3169406752 E A' (1) + 51 114 0.1586446603 4.3169406766 E A'' (2) + 52 115 0.1954069230 5.3172927007 E A'' (2) + 53 35 0.1954069230 5.3172927011 E A' (1) + 54 36 0.2582533379 7.0274305920 A1 A' (1) + 55 37 0.3039258356 8.2702424385 A1 A' (1) + 56 38 0.3652912116 9.9400792115 E A' (1) + 57 116 0.3652912116 9.9400792117 E A'' (2) + 58 39 0.3976855664 10.8215744189 E A' (1) + 59 117 0.3976855664 10.8215744191 E A'' (2) + 60 40 0.4009852094 10.9113622712 A1 A' (1) + 61 41 0.5201984288 14.1553188904 A1 A' (1) + 62 42 0.5377240916 14.6322164199 A1 A' (1) + 63 43 0.5397989771 14.6886769256 E A' (1) + 64 118 0.5397989772 14.6886769263 E A'' (2) + 65 44 0.6547642447 17.8170409004 E A' (1) + 66 119 0.6547642448 17.8170409009 E A'' (2) + 67 45 0.6717879684 18.2802799717 A1 A' (1) + 68 120 0.7207563930 19.6127785476 E A'' (2) + 69 46 0.7207563930 19.6127785478 E A' (1) + 70 121 0.7724092132 21.0183232411 A2 A'' (2) + 71 47 0.7812714753 21.2594776529 A1 A' (1) + 72 122 0.7959291847 21.6583342034 E A'' (2) + 73 48 0.7959291847 21.6583342035 E A' (1) + 74 49 0.8319946965 22.6397266729 A1 A' (1) + 75 50 0.8673767790 23.6025220853 E A' (1) + 76 123 0.8673767790 23.6025220857 E A'' (2) + 77 51 0.9190802868 25.0094460586 A1 A' (1) + 78 52 0.9278602061 25.2483598088 E A' (1) + 79 124 0.9278602061 25.2483598089 E A'' (2) + 80 53 0.9950239483 27.0759781481 A1 A' (1) + 81 54 1.0145497133 27.6073012281 A1 A' (1) + 82 125 1.0210771747 27.7849224828 E A'' (2) + 83 55 1.0210771748 27.7849224831 E A' (1) + 84 56 1.1782029382 32.0605318744 A1 A' (1) + 85 57 1.2291038644 33.4456164914 E A' (1) + 86 126 1.2291038644 33.4456164916 E A'' (2) + 87 127 1.2475905205 33.9486639808 E A'' (2) + 88 58 1.2475905206 33.9486639811 E A' (1) + 89 128 1.2815256486 34.8720857614 E A'' (2) + 90 59 1.2815256486 34.8720857614 E A' (1) + 91 129 1.2883733690 35.0584217049 A2 A'' (2) + 92 60 1.3012019407 35.4075048886 A1 A' (1) + 93 130 1.3078214134 35.5876298987 E A'' (2) + 94 61 1.3078214134 35.5876298988 E A' (1) + 95 131 1.3199657265 35.9180934590 A2 A'' (2) + 96 62 1.3350114011 36.3275070789 A1 A' (1) + 97 132 1.3548663325 36.8677872281 E A'' (2) + 98 63 1.3548663325 36.8677872281 E A' (1) + 99 64 1.4091143062 38.3439496404 E A' (1) + 100 133 1.4091143062 38.3439496405 E A'' (2) + 101 65 1.4392003170 39.1626316150 E A' (1) + 102 134 1.4392003170 39.1626316153 E A'' (2) + 103 135 1.4538351549 39.5608657995 A2 A'' (2) + 104 66 1.4838782337 40.3783795351 E A' (1) + 105 136 1.4838782337 40.3783795352 E A'' (2) + 106 67 1.5491698289 42.1550541656 A1 A' (1) + 107 68 1.5700405983 42.7229766742 E A' (1) + 108 137 1.5700405984 42.7229766757 E A'' (2) + 109 69 1.5854777658 43.1430433567 A1 A' (1) + 110 138 1.6772400608 45.6400223486 E A'' (2) + 111 70 1.6772400608 45.6400223488 E A' (1) + 112 71 1.7006916293 46.2781719700 A1 A' (1) + 113 72 1.7942106045 48.8229526586 A1 A' (1) + 114 73 1.7989276177 48.9513091141 E A' (1) + 115 139 1.7989276177 48.9513091146 E A'' (2) + 116 74 2.1049311202 57.2780877414 A1 A' (1) + 117 140 2.1105196521 57.4301594263 E A'' (2) + 118 75 2.1105196521 57.4301594264 E A' (1) + 119 76 2.1195284234 57.6753005561 A1 A' (1) + 120 77 2.1884299999 59.5502077710 E A' (1) + 121 141 2.1884299999 59.5502077717 E A'' (2) + 122 78 2.3147179989 62.9866789307 A1 A' (1) + 123 79 2.4057379649 65.4634581241 E A' (1) + 124 142 2.4057379650 65.4634581247 E A'' (2) + 125 80 2.8527978250 77.6285753791 A1 A' (1) + 126 143 2.9360257098 79.8933212612 E A'' (2) + 127 81 2.9360257098 79.8933212612 E A' (1) + 128 144 2.9365360389 79.9072080235 A2 A'' (2) + 129 145 2.9395366294 79.9888582416 E A'' (2) + 130 82 2.9395366294 79.9888582422 E A' (1) + 131 83 2.9410747945 80.0307138403 E A' (1) + 132 146 2.9410747945 80.0307138409 E A'' (2) + 133 84 2.9548920973 80.4067017641 A1 A' (1) + 134 85 3.0634399423 83.3604387923 A1 A' (1) + 135 86 3.0730143099 83.6209705797 E A' (1) + 136 147 3.0730143099 83.6209705797 E A'' (2) + 137 148 3.2382655829 88.1176863270 A2 A'' (2) + 138 149 3.3005052710 89.8113143442 E A'' (2) + 139 87 3.3005052711 89.8113143444 E A' (1) + 140 88 3.4883029036 94.9215477256 E A' (1) + 141 150 3.4883029036 94.9215477258 E A'' (2) + 142 89 3.4923578999 95.0318897845 A1 A' (1) + 143 90 3.5698880484 97.1415923794 E A' (1) + 144 151 3.5698880484 97.1415923798 E A'' (2) + 145 152 3.7419448297 101.8234954220 E A'' (2) + 146 91 3.7419448297 101.8234954221 E A' (1) + 147 92 3.8396597105 104.4824525074 A1 A' (1) + 148 153 3.8526070520 104.8347675810 E A'' (2) + 149 93 3.8526070520 104.8347675813 E A' (1) + 150 94 3.8593964609 105.0195167889 A1 A' (1) + 151 154 3.9405067130 107.2266389582 A2 A'' (2) + 152 95 4.1623702635 113.2638530927 E A' (1) + 153 155 4.1623702635 113.2638530928 E A'' (2) + 154 96 4.2863625422 116.6378545277 A1 A' (1) + 155 97 4.4878747813 122.1212813247 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.41/ 0.75 seconds. +--executable xvscf finished with status 0 in 0.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11927991 AO integrals were read. + 12759506 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7653293 AO integrals were read. + 8131714 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14798817 AO integrals were read. + 15827284 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3548412 1 79 1.4838782 1 + 2 -31.9223383 1 80 1.5491698 1 + 3 -27.4084595 1 81 1.5700406 1 + 4 -27.3987007 1 82 1.5854778 1 + 5 -20.6714372 1 83 1.6772401 1 + 6 -20.6646506 1 84 1.7006916 1 + 7 -20.6646502 1 85 1.7942106 1 + 8 -11.3933861 1 86 1.7989276 1 + 9 -11.3908711 1 87 2.1049311 1 + 10 -11.3908708 1 88 2.1105197 1 + 11 -4.1115095 1 89 2.1195284 1 + 12 -2.7004195 1 90 2.1884300 1 + 13 -2.6891790 1 91 2.3147180 1 + 14 -1.5156475 1 92 2.4057380 1 + 15 -1.5083252 1 93 2.8527978 1 + 16 -1.5081921 1 94 2.9360257 1 + 17 -0.8357764 1 95 2.9395366 1 + 18 -0.8054740 1 96 2.9410748 1 + 19 -0.8040284 1 97 2.9548921 1 + 20 -0.7026894 1 98 3.0634399 1 + 21 -0.6566710 1 99 3.0730143 1 + 22 -0.6430306 1 100 3.3005053 1 + 23 -0.6370630 1 101 3.4883029 1 + 24 -0.6308676 1 102 3.4923579 1 + 25 -0.6185906 1 103 3.5698880 1 + 26 -0.5997280 1 104 3.7419448 1 + 27 -0.4878932 1 105 3.8396597 1 + 28 -0.3284768 1 106 3.8526071 1 + 29 -27.3987007 2 107 3.8593965 1 + 30 -20.6646506 2 108 4.1623703 1 + 31 -11.3908711 2 109 4.2863625 1 + 32 -2.6891790 2 110 4.4878748 1 + 33 -1.5081921 2 111 0.1118179 2 + 34 -0.8054740 2 112 0.1160072 2 + 35 -0.6566710 2 113 0.1429539 2 + 36 -0.6430306 2 114 0.1586447 2 + 37 -0.6340433 2 115 0.1954069 2 + 38 -0.6308676 2 116 0.3652912 2 + 39 -0.6185906 2 117 0.3976856 2 + 40 -0.4878932 2 118 0.5397990 2 + 41 -0.3284768 2 119 0.6547642 2 + 42 0.0271036 1 120 0.7207564 2 + 43 0.0882580 1 121 0.7724092 2 + 44 0.1118179 1 122 0.7959292 2 + 45 0.1160072 1 123 0.8673768 2 + 46 0.1339029 1 124 0.9278602 2 + 47 0.1586447 1 125 1.0210772 2 + 48 0.1954069 1 126 1.2291039 2 + 49 0.2582533 1 127 1.2475905 2 + 50 0.3039258 1 128 1.2815256 2 + 51 0.3652912 1 129 1.2883734 2 + 52 0.3976856 1 130 1.3078214 2 + 53 0.4009852 1 131 1.3199657 2 + 54 0.5201984 1 132 1.3548663 2 + 55 0.5377241 1 133 1.4091143 2 + 56 0.5397990 1 134 1.4392003 2 + 57 0.6547642 1 135 1.4538352 2 + 58 0.6717880 1 136 1.4838782 2 + 59 0.7207564 1 137 1.5700406 2 + 60 0.7812715 1 138 1.6772401 2 + 61 0.7959292 1 139 1.7989276 2 + 62 0.8319947 1 140 2.1105197 2 + 63 0.8673768 1 141 2.1884300 2 + 64 0.9190803 1 142 2.4057380 2 + 65 0.9278602 1 143 2.9360257 2 + 66 0.9950239 1 144 2.9365360 2 + 67 1.0145497 1 145 2.9395366 2 + 68 1.0210772 1 146 2.9410748 2 + 69 1.1782029 1 147 3.0730143 2 + 70 1.2291039 1 148 3.2382656 2 + 71 1.2475905 1 149 3.3005053 2 + 72 1.2815256 1 150 3.4883029 2 + 73 1.3012019 1 151 3.5698880 2 + 74 1.3078214 1 152 3.7419448 2 + 75 1.3350114 1 153 3.8526071 2 + 76 1.3548663 1 154 3.9405067 2 + 77 1.4091143 1 155 4.1623703 2 + 78 1.4392003 1 +------------------------------------------------------------------------ + -261.35484117585611 -31.922338319254273 -27.408459491462033 -27.398700723776159 -20.671437173399692 -20.664650550723355 -20.664650156926388 -11.393386137267523 -11.390871055006150 -11.390870756077488 -4.1115095228803167 -2.7004195143088561 -2.6891790239919993 -1.5156474620169142 -1.5083251823441639 -1.5081920942901295 -0.83577639319394892 -0.80547396465575105 -0.80402844187856792 -0.70268940150723935 -0.65667098757234754 -0.64303057493699378 -0.63706304805098046 -0.63086761398554825 -0.61859059838587260 -0.59972795392985589 -0.48789324774004594 -0.32847684128315235 -27.398700723766254 -20.664650550747467 -11.390871055030836 -2.6891790239861111 -1.5081920943122578 -0.80547396467468368 -0.65667098758165754 -0.64303057492057525 -0.63404328792624121 -0.63086761399643143 -0.61859059839271535 -0.48789324769900233 -0.32847684116803572 2.7103613161387218E-002 8.8257980045613693E-002 0.11181787718501335 0.11600718952607378 0.13390292881605043 0.15864466027665280 0.19540692301080856 0.25825333790374350 0.30392583563149006 0.36529121159937039 0.39768556636299690 0.40098520941714033 0.52019842880918254 0.53772409159844547 0.53979897712879532 0.65476424474676487 0.67178796840184651 0.72075639299593042 0.78127147526549856 0.79592918467744223 0.83199469648792168 0.86737677898814214 0.91908028676587283 0.92786020606231734 0.99502394825210960 1.0145497133411376 1.0210771747500640 1.1782029382007206 1.2291038643554277 1.2475905205584843 1.2815256486139530 1.3012019406765263 1.3078214134002193 1.3350114011090235 1.3548663324525037 1.4091143061976725 1.4392003169906209 1.4838782336628060 1.5491698288891815 1.5700405983104628 1.5854777657766510 1.6772400608212616 1.7006916292969445 1.7942106044710013 1.7989276176999727 2.1049311201657939 2.1105196520958378 2.1195284233914435 2.1884299998889887 2.3147179988897442 2.4057379649480697 2.8527978250115669 2.9360257097858566 2.9395366294442313 2.9410747944661813 2.9548920972591888 3.0634399422820766 3.0730143098734510 3.3005052710544756 3.4883029036138304 3.4923578999111218 3.5698880483736786 3.7419448296827280 3.8396597104792853 3.8526070519918507 3.8593964608546241 4.1623702634936812 4.2863625422186509 4.4878747812824979 0.11181787719172157 0.11600718954042213 0.14295386229697857 0.15864466033016811 0.19540692299752696 0.36529121160826877 0.39768556636998120 0.53979897715704872 0.65476424476452511 0.72075639298671967 0.77240921316514799 0.79592918467434082 0.86737677900390420 0.92786020606833375 1.0210771747372374 1.2291038643640810 1.2475905205466651 1.2815256486135791 1.2883733689518448 1.3078214133973876 1.3199657265139100 1.3548663324511980 1.4091143062030203 1.4392003170008631 1.4538351548685631 1.4838782336648124 1.5700405983663186 1.6772400608133211 1.7989276177193116 2.1105196520910918 2.1884299999114636 2.4057379649670376 2.9360257097853384 2.9365360389387498 2.9395366294248975 2.9410747944866662 3.0730143098756177 3.2382655828884128 3.3005052710476948 3.4883029036220781 3.5698880483875004 3.7419448296789719 3.8526070519806908 3.9405067130163483 4.1623702634975501 + @CHECKOUT-I, Total execution time (CPU/WALL): 215.05/ 26.61 seconds. +--executable xvtran finished with status 0 in 26.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774998 + PPPH 15380653 + PPHH 5495148 + PHPH 2843882 + PHHH 2033961 + HHHH 189862 + + TOTAL 36718504 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.82/ 4.19 seconds. +--executable xintprc finished with status 0 in 4.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98375 1.98363 1.98363 1.98353 1.96594 1.96594 1.96593 + 1.96488 1.95365 1.94299 1.94299 1.94240 1.94240 1.94051 1.93910 + 1.93910 1.93513 1.93409 1.93409 1.91740 1.90814 1.90814 1.87600 + 1.87600 0.12187 0.12187 0.10109 0.10109 0.08524 0.07696 0.06965 + 0.06675 0.06675 0.02710 0.02561 0.02561 0.02349 0.02349 0.02340 + 0.02133 0.01716 0.01716 0.01250 0.01214 0.01214 0.01172 0.01156 + 0.00927 0.00927 0.00923 0.00865 0.00865 0.00826 0.00800 0.00800 + 0.00789 0.00786 0.00786 0.00769 0.00769 0.00699 0.00687 0.00659 + 0.00659 0.00589 0.00565 0.00565 0.00521 0.00521 0.00491 0.00486 + 0.00486 0.00473 0.00473 0.00446 0.00443 0.00443 0.00430 0.00379 + 0.00379 0.00353 0.00328 0.00328 0.00313 0.00313 0.00281 0.00267 + 0.00258 0.00258 0.00239 0.00239 0.00235 0.00231 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00195 0.00195 0.00171 0.00153 0.00140 + 0.00140 0.00134 0.00130 0.00130 0.00119 0.00119 0.00115 0.00112 + 0.00112 0.00112 0.00099 0.00096 0.00091 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00043 + 0.00043 0.00038 0.00033 0.00028 0.00021 0.00021 0.00021 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 379.25/ 19.17 seconds. +--executable xdens finished with status 0 in 19.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.38/ 4.67 seconds. +--executable xanti finished with status 0 in 4.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.29/ 8.60 seconds. +--executable xbcktrn finished with status 0 in 8.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3445824564 + FE#1 y 0.0000000000 + C #2 x 1.3926944909 + C #2 y -0.0000000000 + C #3 x -0.0727220329 + C #3 y 1.4720638344 + C #3 z -2.5496893531 + C #4 x -0.0363610164 + C #4 y -1.4720638344 + O #5 x -1.7301581591 + O #5 y 0.0000000000 + O #6 x 0.0679761741 + O #6 y -1.7280648468 + O #6 z 2.9930961134 + O #7 x 0.0339880870 + O #7 y 1.7280648468 + + + FE#1 0.3445824564 0.0000000000 0.0000000000 + C #2 1.3926944909 -0.0000000000 0.0000000000 + C #3 1 -0.0363610164 0.7360319172 -1.2748446766 + C #3 2 -0.0363610164 0.7360319172 1.2748446766 + C #4 -0.0363610164 -1.4720638344 0.0000000000 + O #5 -1.7301581591 0.0000000000 0.0000000000 + O #6 1 0.0339880870 -0.8640324234 1.4965480567 + O #6 2 0.0339880870 -0.8640324234 -1.4965480567 + O #7 0.0339880870 1.7280648468 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -40.1512547553 + FE#1 y -0.0000000009 + C #2 x 3.9817511813 + C #2 y 0.0000000003 + C #3 x -7.1166031533 + C #3 y 2.2268605897 + C #3 z -3.8570356825 + C #4 x -3.5583015770 + C #4 y -2.2268605892 + O #5 x 57.8135498020 + O #5 y -0.0000000000 + O #6 x -7.3127609985 + O #6 y 55.1558838030 + O #6 z -95.5327930830 + O #7 x -3.6563804991 + O #7 y -55.1558838029 + + + FE#1 -40.1512547553 -0.0000000009 0.0000000000 + C #2 3.9817511813 0.0000000003 0.0000000000 + C #3 1 -3.5583015767 1.1134302949 -1.9285178412 + C #3 2 -3.5583015767 1.1134302949 1.9285178412 + C #4 -3.5583015770 -2.2268605892 0.0000000000 + O #5 57.8135498020 -0.0000000000 0.0000000000 + O #6 1 -3.6563804993 27.5779419015 -47.7663965415 + O #6 2 -3.6563804993 27.5779419015 47.7663965415 + O #7 -3.6563804991 -55.1558838029 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1059192549 + FE#1 y 0.0000000000 + C #2 x 0.7197211658 + C #2 y -0.0000000000 + C #3 x -0.0617411898 + C #3 y 0.7152841626 + C #3 z -1.2389085115 + C #4 x -0.0308705949 + C #4 y -0.7152841626 + O #5 x -0.7835889315 + O #5 y 0.0000000000 + O #6 x 0.0337068637 + O #6 y -0.7846645454 + O #6 z 1.3590788596 + O #7 x 0.0168534318 + O #7 y 0.7846645454 + + + FE#1 0.1059192549 0.0000000000 0.0000000000 + C #2 0.7197211658 -0.0000000000 0.0000000000 + C #3 1 -0.0308705949 0.3576420813 -0.6194542558 + C #3 2 -0.0308705949 0.3576420813 0.6194542558 + C #4 -0.0308705949 -0.7152841626 0.0000000000 + O #5 -0.7835889315 0.0000000000 0.0000000000 + O #6 1 0.0168534318 -0.3923322727 0.6795394298 + O #6 2 0.0168534318 -0.3923322727 -0.6795394298 + O #7 0.0168534318 0.7846645454 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.74253819 -4.42909105 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.45 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 21.5241844027 + FE#1 y 0.0000000009 + C #2 x 2.2640175168 + C #2 y -0.0000000003 + C #3 x 2.6335668430 + C #3 y 2.6681525587 + C #3 z -4.6213757943 + C #4 x 1.3167834218 + C #4 y -2.6681525592 + O #5 x -33.5345524966 + O #5 y 0.0000000000 + O #6 x 3.8640002083 + O #6 y -31.8763907675 + O #6 z 55.2115283711 + O #7 x 1.9320001040 + O #7 y 31.8763907674 + + + FE#1 21.5241844027 0.0000000009 0.0000000000 + C #2 2.2640175168 -0.0000000003 0.0000000000 + C #3 1 1.3167834215 1.3340762793 -2.3106878972 + C #3 2 1.3167834215 1.3340762793 2.3106878972 + C #4 1.3167834218 -2.6681525592 0.0000000000 + O #5 -33.5345524966 0.0000000000 0.0000000000 + O #6 1 1.9320001041 -15.9381953837 27.6057641855 + O #6 2 1.9320001041 -15.9381953837 -27.6057641855 + O #7 1.9320001040 31.8763907674 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.41 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0054790372 + FE#1 y 0.0000000000 + C #2 x 0.0281192100 + C #2 y 0.0000000000 + C #3 x -0.0007918824 + C #3 y 0.0179192500 + C #3 z -0.0310370515 + C #4 x -0.0003959412 + C #4 y -0.0179192500 + O #5 x -0.0217962487 + O #5 y -0.0000000000 + O #6 x 0.0002292663 + O #6 y -0.0181871593 + O #6 z 0.0315010840 + O #7 x 0.0001146332 + O #7 y 0.0181871593 + + + FE#1 -0.0054790372 0.0000000000 0.0000000000 + C #2 0.0281192100 0.0000000000 0.0000000000 + C #3 1 -0.0003959412 0.0089596250 -0.0155185257 + C #3 2 -0.0003959412 0.0089596250 0.0155185257 + C #4 -0.0003959412 -0.0179192500 0.0000000000 + O #5 -0.0217962487 -0.0000000000 0.0000000000 + O #6 1 0.0001146332 -0.0090935797 0.0157505420 + O #6 2 0.0001146332 -0.0090935797 -0.0157505420 + O #7 0.0001146332 0.0181871593 0.0000000000 + + + Molecular gradient norm 0.675E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.38970275 -0.99052576 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 86.82/ 51.34 seconds. +--executable xvdint finished with status 0 in 51.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + -0.005479037248365 0.000000000004887 0.000000000000000 + 0.028119210018604 0.000000000002226 0.000000000000000 + -0.000395941195920 0.008959624997385 -0.015518525725233 + -0.000395941195920 0.008959624997385 0.015518525725233 + -0.000395941213107 -0.017919250001064 0.000000000000000 + -0.021796248656581 -0.000000000000964 0.000000000000000 + 0.000114633161961 -0.009093579653925 0.015750541988129 + 0.000114633161961 -0.009093579653925 -0.015750541988129 + 0.000114633167077 0.018187159307708 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .31822E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.376941292433100 0.028119210018636 + [rFeCE] 3.495275967157309 0.017919923852100 + [aCAxC] 1.613207827618359 -0.000954654188496 + [rFeCE] 3.495275967157309 0.017919923852100 + [aCAxC] 1.613207827618359 -0.000954654188496 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.495275967157309 0.017919923852100 + [aCAxC] 1.613207827618359 -0.000954654188496 + [dnC ] -2.094395102393196 -0.000000000010957 + [rFeOA] 5.548539420923543 -0.021796248656549 + [aCAxC] 1.613207827618359 -0.000954654188496 + [d0 ] 0.000000000000000 0.000000000000404 + [rFeOE] 5.666911890178166 -0.018181049340542 + [aCAxO] 1.603776068340582 0.002749179103311 + [d0 ] 0.000000000000000 0.000000000000404 + [rFeOE] 5.666911890178167 -0.018181049340542 + [aCAxO] 1.603776068340582 0.002749179103311 + [d0 ] 0.000000000000000 0.000000000000404 + [rFeOE] 5.666911890178167 -0.018181049340542 + [aCAxO] 1.603776068340582 0.002749179103311 + [d0 ] -0.000000000000000 0.000000000000404 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 0.000000 + aCAxC 0.000000 0.000000 0.250000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 0.000000 0.000000 0.000000 0.000000 + + aCAxO + rFeCA 0.000000 + rFeCE 0.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.000000 0.000000 1.000000 0.000000 0.000000 + rFeCE 0.000000 0.000000 0.000000 0.000000 0.000000 + aCAxC 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 1.000000 0.000000 0.000000 0.000000 + + 6 + rFeCA 0.000000 + rFeCE 1.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.00191 0.00476 0.02812 -0.02180 -0.03149 0.03104 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.04531. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0281192100 -0.0148800451 1.7870003657 1.7721203207 + rFeCE 0.0179199239 -0.0094828153 1.8496203785 1.8401375633 + aCAxC -0.0009546542 0.2187906236 92.4300000000 92.6487906236 + rFeOA -0.0217962487 0.0115340780 2.9361606009 2.9476946789 + rFeOE -0.0181810493 0.0096209969 2.9988006137 3.0084216107 + aCAxO 0.0027491791 -0.6300654390 91.8896000000 91.2595345610 +-------------------------------------------------------------------------- + Minimum force: 0.000954654 / RMS force: 0.017916054 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303347483 0.0390251444 0.0390251444 + Rotational constants (in MHz): + 909.4130043526 1169.9445597059 1169.9445597059 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.69976778 0.00000000 -0.00000000 + C 6 2.64905431 0.00000000 -0.00000000 + C 6 -0.86046910 1.73682038 -3.00826114 + C 6 -0.86046910 -3.47364076 0.00000000 + C 6 -0.86046910 1.73682038 3.00826114 + O 8 4.87056789 0.00000000 -0.00000000 + O 8 -0.82473325 2.84185966 -4.92224532 + O 8 -0.82473325 -5.68371932 0.00000000 + O 8 -0.82473325 2.84185966 4.92224532 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77212 0.00000 + C [ 3] 1.84014 2.61303 0.00000 + C [ 4] 1.84014 2.61303 3.18381 0.00000 + C [ 5] 1.84014 2.61303 3.18381 3.18381 0.00000 + O [ 6] 2.94769 1.17557 3.54632 3.54632 3.54632 + O [ 7] 3.00842 3.52497 1.16968 4.23723 4.23723 + O [ 8] 3.00842 3.52497 4.23723 1.16968 4.23723 + O [ 9] 3.00842 3.52497 4.23723 4.23723 1.16968 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.25786 0.00000 + O [ 8] 4.25786 5.20948 0.00000 + O [ 9] 4.25786 5.20948 5.20948 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303347483 0.0390251444 0.0390251444 + Rotational constants (in MHz): + 909.4130043526 1169.9445597059 1169.9445597059 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.50/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.699767775314900 0.000000000000000 -0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.649054307099564 0.000000000000000 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.860469097331754 1.736820380538334 -3.008261142713507 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.860469097331754 -3.473640761076668 0.000000000000001 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.870567894265191 0.000000000000000 -0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.824733250718769 2.841859662304004 -4.922245323091069 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.824733250718769 -5.683719324608009 0.000000000000002 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 577.2848779260 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.72/ 0.07 SECONDS. + @TWOEL-I, 11923458 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14789689 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7650301 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34363448. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 51.20/ 17.87 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.10/ 17.95 seconds. +--executable xvmol finished with status 0 in 17.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.45/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.073069708397725 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.213325812488165 0.3730063138D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.211417334829093 0.8666311255D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.214607205629363 0.1165743554D+00 + current occupation vector + 28 13 + 28 13 + 4 -1713.214731692717578 0.2475258869D-01 + current occupation vector + 28 13 + 28 13 + 5 -1713.214757430652298 0.1320279893D-01 + current occupation vector + 28 13 + 28 13 + 6 -1713.214764342121725 0.1630490584D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.214765408895801 0.9370410218D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.214765556936072 0.4504518977D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.214765601740510 0.2725988959D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.214765620964045 0.1548779717D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.214765632791114 0.1712358805D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.214765639355392 0.1696517796D-03 + current occupation vector + 28 13 + 28 13 + 13 -1713.214765641258509 0.9374108917D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.214765641438589 0.4463821783D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.214765641515896 0.3632118284D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.214765641529993 0.6594132739D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.214765641525901 0.4156956453D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.214765641521353 0.2162228573D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.214765641526810 0.4910136042D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.214765641528174 0.1338506141D-05 + current occupation vector + 28 13 + 28 13 + 21 -1713.214765641544545 0.1580809328D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.214765641533177 0.3530378576D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.214765641546364 0.9902813980D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.214765641551367 0.6010604475D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.214765641524082 0.1186167176D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.214765641547274 0.6825696897D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.214765641531358 0.3417556460D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.214765641533631 0.1446988085D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.214765641542726 0.2377039010D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.214765641526810 0.1235560987D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.214765641537269 0.2508241170D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.214765641535905 0.1860629872D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.214765641535905 0.1806850669D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.214765641535450 0.4286002664D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.214765641549093 0.5069660247D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.214765641552731 0.1825428697D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.214765641538634 0.2077329420D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000554 + E(SCF)= -1713.214765641536815 0.9835909864D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3663866620 -7112.1409553321 A1 A' (1) + 2 2 -31.9349490926 -868.9941436172 A1 A' (1) + 3 3 -27.4209027424 -746.1606976981 A1 A' (1) + 4 4 -27.4111751539 -745.8959965585 E A' (1) + 5 98 -27.4111751539 -745.8959965585 E A'' (2) + 6 5 -20.6713510964 -562.4960600805 A1 A' (1) + 7 99 -20.6668930941 -562.3747516706 A'' (2) + 8 6 -20.6668930941 -562.3747516705 A' (1) + 9 7 -20.6668927092 -562.3747411962 A' (1) + 10 8 -11.4032854734 -310.2991730370 A1 A' (1) + 11 100 -11.4002953395 -310.2178073562 A'' (2) + 12 9 -11.4002953395 -310.2178073561 A' (1) + 13 10 -11.4002952776 -310.2178056713 A' (1) + 14 11 -4.1236822310 -112.2110982081 A1 A' (1) + 15 12 -2.7123979503 -73.8081005581 A1 A' (1) + 16 13 -2.7011934751 -73.5032112896 E A' (1) + 17 101 -2.7011934751 -73.5032112896 E A'' (2) + 18 14 -1.4974360624 -40.7473068119 A1 A' (1) + 19 102 -1.4959445002 -40.7067193402 E A'' (2) + 20 15 -1.4959445002 -40.7067193401 E A' (1) + 21 16 -1.4958006340 -40.7028045422 A1 A' (1) + 22 17 -0.8411518887 -22.8889065422 A1 A' (1) + 23 103 -0.8070625426 -21.9612882738 E A'' (2) + 24 18 -0.8070625426 -21.9612882737 E A' (1) + 25 19 -0.8037981908 -21.8724607454 A1 A' (1) + 26 20 -0.7020314986 -19.1032482661 A1 A' (1) + 27 104 -0.6515193732 -17.7287434564 E A'' (2) + 28 21 -0.6515193732 -17.7287434564 E A' (1) + 29 22 -0.6382990778 -17.3690009310 E A' (1) + 30 105 -0.6382990778 -17.3690009309 E A'' (2) + 31 23 -0.6346793293 -17.2705025667 A1 A' (1) + 32 106 -0.6293535981 -17.1255820527 E A'' (2) + 33 24 -0.6293535981 -17.1255820527 E A' (1) + 34 107 -0.6276671293 -17.0796909022 A2 A'' (2) + 35 108 -0.6135775830 -16.6962948558 E A'' (2) + 36 25 -0.6135775830 -16.6962948557 E A' (1) + 37 26 -0.6010730637 -16.3560295865 A1 A' (1) + 38 27 -0.4964431101 -13.5089038055 E A' (1) + 39 109 -0.4964431101 -13.5089038054 E A'' (2) + 40 28 -0.3379774139 -9.1968329896 E A' (1) + 41 110 -0.3379774139 -9.1968329892 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0202854365 0.5519947908 A1 A' (1) + 43 30 0.0868583489 2.3635358326 A1 A' (1) + 44 111 0.1036508190 2.8204821751 E A'' (2) + 45 31 0.1036508190 2.8204821752 E A' (1) + 46 32 0.1117021823 3.0395709094 E A' (1) + 47 112 0.1117021823 3.0395709095 E A'' (2) + 48 33 0.1294457137 3.5223969458 A1 A' (1) + 49 113 0.1311041492 3.5675252687 A2 A'' (2) + 50 34 0.1490939925 4.0570537914 E A' (1) + 51 114 0.1490939925 4.0570537915 E A'' (2) + 52 115 0.1853744816 5.0442960919 E A'' (2) + 53 35 0.1853744816 5.0442960919 E A' (1) + 54 36 0.2519684215 6.8564093233 A1 A' (1) + 55 37 0.2979556186 8.1077845747 A1 A' (1) + 56 116 0.3606528532 9.8138630633 E A'' (2) + 57 38 0.3606528532 9.8138630634 E A' (1) + 58 117 0.3926559909 10.6847127124 E A'' (2) + 59 39 0.3926559909 10.6847127124 E A' (1) + 60 40 0.3931696957 10.6986913323 A1 A' (1) + 61 41 0.5175986703 14.0845758647 A1 A' (1) + 62 118 0.5344506244 14.5431408494 E A'' (2) + 63 42 0.5344506244 14.5431408496 E A' (1) + 64 43 0.5352840829 14.5658204080 A1 A' (1) + 65 119 0.6446391216 17.5415222922 E A'' (2) + 66 44 0.6446391216 17.5415222928 E A' (1) + 67 45 0.6624160976 18.0252584028 A1 A' (1) + 68 120 0.7198046641 19.5868806867 E A'' (2) + 69 46 0.7198046641 19.5868806867 E A' (1) + 70 121 0.7731216701 21.0377101799 A2 A'' (2) + 71 47 0.7753401057 21.0980768819 A1 A' (1) + 72 122 0.7952235298 21.6391323586 E A'' (2) + 73 48 0.7952235298 21.6391323586 E A' (1) + 74 49 0.8195747324 22.3017622683 A1 A' (1) + 75 123 0.8690330567 23.6475916940 E A'' (2) + 76 50 0.8690330567 23.6475916941 E A' (1) + 77 51 0.8975984158 24.4248946311 A1 A' (1) + 78 124 0.9163469753 24.9350688729 E A'' (2) + 79 52 0.9163469753 24.9350688732 E A' (1) + 80 53 0.9878403484 26.8805024586 A1 A' (1) + 81 125 1.0179900631 27.7009179057 E A'' (2) + 82 54 1.0179900632 27.7009179058 E A' (1) + 83 55 1.0188796188 27.7251239455 A1 A' (1) + 84 56 1.1775283921 32.0421765415 A1 A' (1) + 85 126 1.2263194949 33.3698499456 E A'' (2) + 86 57 1.2263194949 33.3698499458 E A' (1) + 87 127 1.2471435196 33.9365004672 E A'' (2) + 88 58 1.2471435196 33.9365004673 E A' (1) + 89 59 1.2830535773 34.9136628151 E A' (1) + 90 128 1.2830535773 34.9136628151 E A'' (2) + 91 129 1.2889278280 35.0735093020 A2 A'' (2) + 92 130 1.2897401898 35.0956147915 E A'' (2) + 93 60 1.2897401898 35.0956147915 E A' (1) + 94 61 1.2913030367 35.1381420169 A1 A' (1) + 95 131 1.3167668273 35.8310469867 A2 A'' (2) + 96 62 1.3217390891 35.9663491089 A1 A' (1) + 97 132 1.3547524708 36.8646888961 E A'' (2) + 98 63 1.3547524708 36.8646888961 E A' (1) + 99 64 1.4016104724 38.1397599410 E A' (1) + 100 133 1.4016104724 38.1397599411 E A'' (2) + 101 65 1.4315189875 38.9536120122 E A' (1) + 102 134 1.4315189875 38.9536120122 E A'' (2) + 103 135 1.4364312012 39.0872801449 A2 A'' (2) + 104 136 1.4775349142 40.2057690369 E A'' (2) + 105 66 1.4775349142 40.2057690370 E A' (1) + 106 67 1.5360937395 41.7992356842 A1 A' (1) + 107 68 1.5685361795 42.6820393574 A1 A' (1) + 108 137 1.5712155203 42.7549479273 E A'' (2) + 109 69 1.5712155204 42.7549479300 E A' (1) + 110 138 1.6733844766 45.5351065678 E A'' (2) + 111 70 1.6733844766 45.5351065679 E A' (1) + 112 71 1.7007483824 46.2797162993 A1 A' (1) + 113 139 1.7785067305 48.3956285244 E A'' (2) + 114 72 1.7785067306 48.3956285245 E A' (1) + 115 73 1.7974118638 48.9100633524 A1 A' (1) + 116 74 2.1008475976 57.1669694425 A1 A' (1) + 117 75 2.1107970026 57.4377065176 E A' (1) + 118 140 2.1107970026 57.4377065176 E A'' (2) + 119 76 2.1170206151 57.6070596231 A1 A' (1) + 120 77 2.1755405648 59.1994684103 E A' (1) + 121 141 2.1755405648 59.1994684104 E A'' (2) + 122 78 2.2986093825 62.5483411940 A1 A' (1) + 123 142 2.3991438763 65.2840238491 E A'' (2) + 124 79 2.3991438763 65.2840238494 E A' (1) + 125 80 2.8258626225 76.8956312566 A1 A' (1) + 126 143 2.9328499676 79.8069049232 A2 A'' (2) + 127 144 2.9330397667 79.8120696197 E A'' (2) + 128 81 2.9330397667 79.8120696197 E A' (1) + 129 145 2.9351688351 79.8700045156 E A'' (2) + 130 82 2.9351688351 79.8700045156 E A' (1) + 131 83 2.9376110718 79.9364611541 E A' (1) + 132 146 2.9376110718 79.9364611542 E A'' (2) + 133 84 2.9491429191 80.2502586744 A1 A' (1) + 134 85 3.0516304295 83.0390856118 E A' (1) + 135 147 3.0516304295 83.0390856119 E A'' (2) + 136 86 3.0539638913 83.1025823363 A1 A' (1) + 137 148 3.2234379377 87.7142055884 A2 A'' (2) + 138 149 3.2822668555 89.3150218269 E A'' (2) + 139 87 3.2822668555 89.3150218269 E A' (1) + 140 88 3.4630447586 94.2342386568 E A' (1) + 141 150 3.4630447586 94.2342386568 E A'' (2) + 142 89 3.4675548211 94.3569636977 A1 A' (1) + 143 90 3.5507650368 96.6212287795 E A' (1) + 144 151 3.5507650368 96.6212287796 E A'' (2) + 145 152 3.7306825915 101.5170343397 E A'' (2) + 146 91 3.7306825915 101.5170343397 E A' (1) + 147 92 3.8094154889 103.6594653997 A1 A' (1) + 148 93 3.8223291130 104.0108629752 A1 A' (1) + 149 153 3.8249452063 104.0820504927 E A'' (2) + 150 94 3.8249452063 104.0820504927 E A' (1) + 151 154 3.9308676076 106.9643455663 A2 A'' (2) + 152 155 4.1545617994 113.0513739826 E A'' (2) + 153 95 4.1545617994 113.0513739827 E A' (1) + 154 96 4.2837172454 116.5658723414 A1 A' (1) + 155 97 4.4794525588 121.8921009983 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 97.25/ 11.66 seconds. +--executable xvscf finished with status 0 in 11.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11923458 AO integrals were read. + 7477525 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7650301 AO integrals were read. + 5301407 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14789689 AO integrals were read. + 10289809 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4974361 1 70 2.1008476 1 + 2 -1.4959445 1 71 2.1107970 1 + 3 -1.4958006 1 72 2.1170206 1 + 4 -0.8411519 1 73 2.1755406 1 + 5 -0.8070625 1 74 2.2986094 1 + 6 -0.8037982 1 75 2.3991439 1 + 7 -0.7020315 1 76 2.8258626 1 + 8 -0.6515194 1 77 2.9330398 1 + 9 -0.6382991 1 78 2.9351688 1 + 10 -0.6346793 1 79 2.9376111 1 + 11 -0.6293536 1 80 2.9491429 1 + 12 -0.6135776 1 81 3.0516304 1 + 13 -0.6010731 1 82 3.0539639 1 + 14 -0.4964431 1 83 3.2822669 1 + 15 -0.3379774 1 84 3.4630448 1 + 16 -1.4959445 2 85 3.4675548 1 + 17 -0.8070625 2 86 3.5507650 1 + 18 -0.6515194 2 87 3.7306826 1 + 19 -0.6382991 2 88 3.8094155 1 + 20 -0.6293536 2 89 3.8223291 1 + 21 -0.6276671 2 90 3.8249452 1 + 22 -0.6135776 2 91 4.1545618 1 + 23 -0.4964431 2 92 4.2837172 1 + 24 -0.3379774 2 93 4.4794526 1 + 25 0.0202854 1 94 0.1036508 2 + 26 0.0868583 1 95 0.1117022 2 + 27 0.1036508 1 96 0.1311041 2 + 28 0.1117022 1 97 0.1490940 2 + 29 0.1294457 1 98 0.1853745 2 + 30 0.1490940 1 99 0.3606529 2 + 31 0.1853745 1 100 0.3926560 2 + 32 0.2519684 1 101 0.5344506 2 + 33 0.2979556 1 102 0.6446391 2 + 34 0.3606529 1 103 0.7198047 2 + 35 0.3926560 1 104 0.7731217 2 + 36 0.3931697 1 105 0.7952235 2 + 37 0.5175987 1 106 0.8690331 2 + 38 0.5344506 1 107 0.9163470 2 + 39 0.5352841 1 108 1.0179901 2 + 40 0.6446391 1 109 1.2263195 2 + 41 0.6624161 1 110 1.2471435 2 + 42 0.7198047 1 111 1.2830536 2 + 43 0.7753401 1 112 1.2889278 2 + 44 0.7952235 1 113 1.2897402 2 + 45 0.8195747 1 114 1.3167668 2 + 46 0.8690331 1 115 1.3547525 2 + 47 0.8975984 1 116 1.4016105 2 + 48 0.9163470 1 117 1.4315190 2 + 49 0.9878403 1 118 1.4364312 2 + 50 1.0179901 1 119 1.4775349 2 + 51 1.0188796 1 120 1.5712155 2 + 52 1.1775284 1 121 1.6733845 2 + 53 1.2263195 1 122 1.7785067 2 + 54 1.2471435 1 123 2.1107970 2 + 55 1.2830536 1 124 2.1755406 2 + 56 1.2897402 1 125 2.3991439 2 + 57 1.2913030 1 126 2.9328500 2 + 58 1.3217391 1 127 2.9330398 2 + 59 1.3547525 1 128 2.9351688 2 + 60 1.4016105 1 129 2.9376111 2 + 61 1.4315190 1 130 3.0516304 2 + 62 1.4775349 1 131 3.2234379 2 + 63 1.5360937 1 132 3.2822669 2 + 64 1.5685362 1 133 3.4630448 2 + 65 1.5712155 1 134 3.5507650 2 + 66 1.6733845 1 135 3.7306826 2 + 67 1.7007484 1 136 3.8249452 2 + 68 1.7785067 1 137 3.9308676 2 + 69 1.7974119 1 138 4.1545618 2 +------------------------------------------------------------------------ + -1.4974360624342373 -1.4959445002031351 -1.4958006340185834 -0.84115188874294422 -0.80706254257281895 -0.80379819077506831 -0.70203149855697844 -0.65151937318932207 -0.63829907784032847 -0.63467932933793036 -0.62935359812374403 -0.61357758296527931 -0.60107306365575008 -0.49644311011111103 -0.33797741388049779 -1.4959445002060936 -0.80706254257549614 -0.65151937319054809 -0.63829907783820783 -0.62935359812448499 -0.62766712927102797 -0.61357758296688225 -0.49644311010836883 -0.33797741386526220 2.0285436526466860E-002 8.6858348870959209E-002 0.10365081898608772 0.11170218230685353 0.12944571373029798 0.14909399245624474 0.18537448161895281 0.25196842154358834 0.29795561862777803 0.36065285322568075 0.39265599089114245 0.39316969574877758 0.51759867029390239 0.53445062442413793 0.53528408291006468 0.64463912161132864 0.66241609762519893 0.71980466405568877 0.77534010571204515 0.79522352981944111 0.81957473240163659 0.86903305673524300 0.89759841578199639 0.91634697533340770 0.98784034841080581 1.0179900631502798 1.0188796187972256 1.1775283920893052 1.2263194948699201 1.2471435196224183 1.2830535773167577 1.2897401898173710 1.2913030366883789 1.3217390891233021 1.3547524708399770 1.4016104723670570 1.4315189874600582 1.4775349141923493 1.5360937395113692 1.5685361795105344 1.5712155204146643 1.6733844765824575 1.7007483823584753 1.7785067305518742 1.7974118637581322 2.1008475975706005 2.1107970026094578 2.1170206150960400 2.1755405647750523 2.2986093824986784 2.3991438762874466 2.8258626224993098 2.9330397667219996 2.9351688350999203 2.9376110717741772 2.9491429191493683 3.0516304294837497 3.0539638913135390 3.2822668555300853 3.4630447585678783 3.4675548211071319 3.5507650367949788 3.7306825914528665 3.8094154889489604 3.8223291130135730 3.8249452063018827 4.1545617994071193 4.2837172453856178 4.4794525587532901 0.10365081898520748 0.11170218231038219 0.13110414917983454 0.14909399246260657 0.18537448161734885 0.36065285322006690 0.39265599088773651 0.53445062441940028 0.64463912158817760 0.71980466405512988 0.77312167009708532 0.79522352981929589 0.86903305673256159 0.91634697532196452 1.0179900631459007 1.2263194948633369 1.2471435196210237 1.2830535773168794 1.2889278279767209 1.2897401898160661 1.3167668273244419 1.3547524708388299 1.4016104723679677 1.4315189874612295 1.4364312012481206 1.4775349141910772 1.5712155203148512 1.6733844765777031 1.7785067305467390 2.1107970026104552 2.1755405647770263 2.3991438762753319 2.9328499676073974 2.9330397667212842 2.9351688350991969 2.9376110717757209 3.0516304294883057 3.2234379376842597 3.2822668555290400 3.4630447585692070 3.5507650367980328 3.7306825914525721 3.8249452063015963 3.9308676076474272 4.1545617994058537 + @CHECKOUT-I, Total execution time (CPU/WALL): 155.43/ 21.81 seconds. +--executable xvtran finished with status 0 in 21.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774922 + PPPH 8991998 + PPHH 1877969 + PHPH 988420 + PHHH 412557 + HHHH 22875 + + TOTAL 23068741 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.214765641537 a.u. + E2(AA) = -0.275089487378 a.u. + E2(AB) = -1.221628841701 a.u. + E2(TOT) = -1.771807816456 a.u. + Total MP2 energy = -1714.986573457993 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07294 [ 15 15 30 30]-0.07294 [ 23 23 94 94]-0.05071 +[ 14 14 27 27]-0.05071 [ 24 15 97 30]-0.05009 [ 15 24 30 97]-0.05009 +[ 24 14 97 27] 0.04788 [ 14 24 27 97] 0.04788 [ 23 15 94 30] 0.04788 +[ 15 23 30 94] 0.04788 [ 15 15 28 30]-0.04680 [ 15 15 30 28]-0.04680 +[ 24 24 97 95]-0.04680 [ 24 24 95 97]-0.04680 [ 23 24 94 97] 0.04390 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6901433237. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.41/ 3.05 seconds. +--executable xintprc finished with status 0 in 3.08 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.771807816456 a.u. + The total correlation energy is -1.421673297893 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.11053209E+00. + Largest element of DIIS residual : 0.11053209E+00. + The total correlation energy is -1.734340791171 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.97578469E-01. + Largest element of DIIS residual : 0.18882221E-01. + The total correlation energy is -1.606630646558 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.42844782E-01. + Largest element of DIIS residual : 0.20497059E-01. + The total correlation energy is -1.611251518275 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10608706E-01. + Largest element of DIIS residual : 0.68982544E-02. + The total correlation energy is -1.630523070612 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.41597913E-02. + Largest element of DIIS residual : 0.34650304E-02. + The total correlation energy is -1.631713750053 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35150408E-02. + Largest element of DIIS residual : -0.26024685E-02. + The total correlation energy is -1.632729589267 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.16662428E-02. + Largest element of DIIS residual : -0.92366199E-03. + The total correlation energy is -1.634676609618 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79652110E-03. + Largest element of DIIS residual : -0.40202272E-03. + The total correlation energy is -1.634147132287 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.32323050E-03. + Largest element of DIIS residual : -0.16714247E-03. + The total correlation energy is -1.634082700456 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.20159104E-03. + Largest element of DIIS residual : 0.12167498E-03. + The total correlation energy is -1.634258582597 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.89915272E-04. + Largest element of DIIS residual : 0.85929672E-04. + The total correlation energy is -1.634151131214 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.53942763E-04. + Largest element of DIIS residual : 0.34577788E-04. + The total correlation energy is -1.634200560244 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28034756E-04. + Largest element of DIIS residual : -0.22192180E-04. + The total correlation energy is -1.634217259067 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.14699705E-04. + Largest element of DIIS residual : 0.13007073E-04. + The total correlation energy is -1.634203333738 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13846252E-04. + Largest element of DIIS residual : -0.73537630E-05. + The total correlation energy is -1.634205091193 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.10546546E-04. + Largest element of DIIS residual : -0.47002664E-05. + The total correlation energy is -1.634210499694 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.43254481E-05. + Largest element of DIIS residual : -0.32550151E-05. + The total correlation energy is -1.634203897794 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24997723E-05. + Largest element of DIIS residual : -0.21982352E-05. + The total correlation energy is -1.634206766096 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21160339E-05. + Largest element of DIIS residual : -0.17760258E-05. + The total correlation energy is -1.634206037619 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.92943213E-06. + Largest element of DIIS residual : -0.97930713E-06. + The total correlation energy is -1.634205159498 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.99462196E-06. + Largest element of DIIS residual : -0.64004676E-06. + The total correlation energy is -1.634204958003 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.45997096E-06. + Largest element of DIIS residual : -0.40640422E-06. + The total correlation energy is -1.634205127594 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.23280355E-06. + Largest element of DIIS residual : -0.15884365E-06. + The total correlation energy is -1.634204669464 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.10395190E-06. + Largest element of DIIS residual : 0.18145045E-06. + The total correlation energy is -1.634204883283 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.20068125E-06. + Largest element of DIIS residual : -0.66462185E-07. + The total correlation energy is -1.634204765714 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.48052037E-07. + Largest element of DIIS residual : 0.58640204E-07. + The total correlation energy is -1.634204731958 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.65321380E-07. + Largest element of DIIS residual : 0.38635830E-07. + The total correlation energy is -1.634204741485 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29307174E-07. + Largest element of DIIS residual : 0.28398214E-07. + The total correlation energy is -1.634204766017 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.23803672E-07. + Largest element of DIIS residual : 0.19271422E-07. + The total correlation energy is -1.634204747070 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.19237545E-07. + Largest element of DIIS residual : 0.23188369E-07. + The total correlation energy is -1.634204768684 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.77783296E-08. + Largest element of DIIS residual : 0.71556619E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.634204763667 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 27 ] 0.12680 [ 23 94 ] 0.12680 [ 13 25 ] 0.07472 +[ 13 33 ] 0.07383 [ 8 27 ]-0.06377 [ 18 94 ]-0.06377 +[ 13 32 ]-0.06293 [ 10 32 ] 0.05965 [ 21 96 ] 0.05239 +[ 10 33 ]-0.05076 [ 13 29 ] 0.04298 [ 13 36 ] 0.04295 +[ 11 27 ] 0.03923 [ 20 94 ] 0.03923 [ 13 39 ]-0.03820 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3104220659. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05453 [ 15 15 30 30]-0.05453 [ 14 14 27 27]-0.04866 +[ 23 23 94 94]-0.04866 [ 23 14 94 27]-0.03439 [ 14 23 27 94]-0.03439 +[ 15 15 30 28]-0.03392 [ 15 15 28 30]-0.03392 [ 24 24 97 95]-0.03392 +[ 24 24 95 97]-0.03392 [ 24 14 97 27] 0.03232 [ 14 24 27 97] 0.03232 +[ 23 15 94 30] 0.03232 [ 15 23 30 94] 0.03232 [ 21 21 96 96]-0.02890 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6842580717. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.771807816456 -1714.986573457993 DIIS + 1 -1.421673297893 -1714.636438939430 DIIS + 2 -1.734340791171 -1714.949106432708 DIIS + 3 -1.606630646558 -1714.821396288095 DIIS + 4 -1.611251518275 -1714.826017159812 DIIS + 5 -1.630523070612 -1714.845288712149 DIIS + 6 -1.631713750053 -1714.846479391590 DIIS + 7 -1.632729589267 -1714.847495230804 DIIS + 8 -1.634676609618 -1714.849442251155 DIIS + 9 -1.634147132287 -1714.848912773824 DIIS + 10 -1.634082700456 -1714.848848341993 DIIS + 11 -1.634258582597 -1714.849024224134 DIIS + 12 -1.634151131214 -1714.848916772751 DIIS + 13 -1.634200560244 -1714.848966201781 DIIS + 14 -1.634217259067 -1714.848982900604 DIIS + 15 -1.634203333738 -1714.848968975274 DIIS + 16 -1.634205091193 -1714.848970732730 DIIS + 17 -1.634210499694 -1714.848976141231 DIIS + 18 -1.634203897794 -1714.848969539330 DIIS + 19 -1.634206766096 -1714.848972407633 DIIS + 20 -1.634206037619 -1714.848971679156 DIIS + 21 -1.634205159498 -1714.848970801035 DIIS + 22 -1.634204958003 -1714.848970599540 DIIS + 23 -1.634205127594 -1714.848970769131 DIIS + 24 -1.634204669464 -1714.848970311001 DIIS + 25 -1.634204883283 -1714.848970524820 DIIS + 26 -1.634204765714 -1714.848970407251 DIIS + 27 -1.634204731958 -1714.848970373495 DIIS + 28 -1.634204741485 -1714.848970383022 DIIS + 29 -1.634204766017 -1714.848970407554 DIIS + 30 -1.634204747070 -1714.848970388607 DIIS + 31 -1.634204763667 -1714.848970405204 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.848970405204 + E(CCSD + T(CCSD)) = -1714.981881952343 + E(CCSD(T)) = -1714.947537043641 + @CHECKOUT-I, Total execution time (CPU/WALL): 29476.62/ 941.32 seconds. +--executable xvcc finished with status 0 in 941.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.69344721E-01. + Largest element of DIIS residual : -0.69344721E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.65340386E-01. + Largest element of DIIS residual : -0.74259123E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.82972461E-02. + Largest element of DIIS residual : 0.24461316E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17111544E-02. + Largest element of DIIS residual : -0.15728835E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.75776325E-03. + Largest element of DIIS residual : -0.57038171E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43053156E-03. + Largest element of DIIS residual : 0.37412149E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.21905422E-03. + Largest element of DIIS residual : -0.14906048E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.84813480E-04. + Largest element of DIIS residual : 0.66714850E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.57336218E-04. + Largest element of DIIS residual : -0.56708000E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.25050976E-04. + Largest element of DIIS residual : 0.24889886E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.23039694E-04. + Largest element of DIIS residual : -0.13851092E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.83587233E-05. + Largest element of DIIS residual : -0.40492103E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.56816275E-05. + Largest element of DIIS residual : -0.40727290E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.27081926E-05. + Largest element of DIIS residual : -0.33850654E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.16862591E-05. + Largest element of DIIS residual : -0.13452003E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.12425773E-05. + Largest element of DIIS residual : -0.89517549E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54689527E-06. + Largest element of DIIS residual : 0.34192765E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.38510019E-06. + Largest element of DIIS residual : -0.34361309E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.18494762E-06. + Largest element of DIIS residual : -0.13643639E-06. + Convergence information after 20 iterations: + Largest element of residual vector : -0.19073284E-06. + Largest element of DIIS residual : 0.13737445E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.48771068E-07. + Largest element of DIIS residual : -0.38720593E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.30648782E-07. + Largest element of DIIS residual : -0.18081299E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.14992709E-07. + Largest element of DIIS residual : 0.11888543E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88995800E-08. + Largest element of DIIS residual : -0.86057299E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2065.41/ 71.88 seconds. +--executable xlambda finished with status 0 in 71.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.214765641536815 0.0000000000D+00 + + + calling reload -8981958689694 -8981958689849 -8981958659205 -8981958635180 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000554 + E(SCF)= -1713.214765641536815 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3663866620 -7112.1409553321 A1 A' (1) + 2 2 -31.9349490926 -868.9941436172 A1 A' (1) + 3 3 -27.4209027424 -746.1606976981 A1 A' (1) + 4 4 -27.4111751539 -745.8959965585 E A' (1) + 5 98 -27.4111751539 -745.8959965585 E A'' (2) + 6 5 -20.6713510964 -562.4960600805 A1 A' (1) + 7 99 -20.6668930941 -562.3747516706 A'' (2) + 8 6 -20.6668930941 -562.3747516705 A' (1) + 9 7 -20.6668927092 -562.3747411962 A' (1) + 10 8 -11.4032854734 -310.2991730370 A1 A' (1) + 11 100 -11.4002953395 -310.2178073562 A'' (2) + 12 9 -11.4002953395 -310.2178073561 A' (1) + 13 10 -11.4002952776 -310.2178056713 A' (1) + 14 11 -4.1236822310 -112.2110982081 A1 A' (1) + 15 12 -2.7123979503 -73.8081005581 A1 A' (1) + 16 13 -2.7011934751 -73.5032112896 E A' (1) + 17 101 -2.7011934751 -73.5032112896 E A'' (2) + 18 14 -1.4974360624 -40.7473068119 A1 A' (1) + 19 102 -1.4959445002 -40.7067193402 E A'' (2) + 20 15 -1.4959445002 -40.7067193401 E A' (1) + 21 16 -1.4958006340 -40.7028045422 A1 A' (1) + 22 17 -0.8411518887 -22.8889065422 A1 A' (1) + 23 103 -0.8070625426 -21.9612882738 E A'' (2) + 24 18 -0.8070625426 -21.9612882737 E A' (1) + 25 19 -0.8037981908 -21.8724607454 A1 A' (1) + 26 20 -0.7020314986 -19.1032482661 A1 A' (1) + 27 104 -0.6515193732 -17.7287434564 E A'' (2) + 28 21 -0.6515193732 -17.7287434564 E A' (1) + 29 22 -0.6382990778 -17.3690009310 E A' (1) + 30 105 -0.6382990778 -17.3690009309 E A'' (2) + 31 23 -0.6346793293 -17.2705025667 A1 A' (1) + 32 106 -0.6293535981 -17.1255820527 E A'' (2) + 33 24 -0.6293535981 -17.1255820527 E A' (1) + 34 107 -0.6276671293 -17.0796909022 A2 A'' (2) + 35 108 -0.6135775830 -16.6962948558 E A'' (2) + 36 25 -0.6135775830 -16.6962948557 E A' (1) + 37 26 -0.6010730637 -16.3560295865 A1 A' (1) + 38 27 -0.4964431101 -13.5089038055 E A' (1) + 39 109 -0.4964431101 -13.5089038054 E A'' (2) + 40 28 -0.3379774139 -9.1968329896 E A' (1) + 41 110 -0.3379774139 -9.1968329892 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0202854365 0.5519947908 A1 A' (1) + 43 30 0.0868583489 2.3635358326 A1 A' (1) + 44 111 0.1036508190 2.8204821751 E A'' (2) + 45 31 0.1036508190 2.8204821752 E A' (1) + 46 32 0.1117021823 3.0395709094 E A' (1) + 47 112 0.1117021823 3.0395709095 E A'' (2) + 48 33 0.1294457137 3.5223969458 A1 A' (1) + 49 113 0.1311041492 3.5675252687 A2 A'' (2) + 50 34 0.1490939925 4.0570537914 E A' (1) + 51 114 0.1490939925 4.0570537915 E A'' (2) + 52 115 0.1853744816 5.0442960919 E A'' (2) + 53 35 0.1853744816 5.0442960919 E A' (1) + 54 36 0.2519684215 6.8564093233 A1 A' (1) + 55 37 0.2979556186 8.1077845747 A1 A' (1) + 56 116 0.3606528532 9.8138630633 E A'' (2) + 57 38 0.3606528532 9.8138630634 E A' (1) + 58 117 0.3926559909 10.6847127124 E A'' (2) + 59 39 0.3926559909 10.6847127124 E A' (1) + 60 40 0.3931696957 10.6986913323 A1 A' (1) + 61 41 0.5175986703 14.0845758647 A1 A' (1) + 62 118 0.5344506244 14.5431408494 E A'' (2) + 63 42 0.5344506244 14.5431408496 E A' (1) + 64 43 0.5352840829 14.5658204080 A1 A' (1) + 65 119 0.6446391216 17.5415222922 E A'' (2) + 66 44 0.6446391216 17.5415222928 E A' (1) + 67 45 0.6624160976 18.0252584028 A1 A' (1) + 68 120 0.7198046641 19.5868806867 E A'' (2) + 69 46 0.7198046641 19.5868806867 E A' (1) + 70 121 0.7731216701 21.0377101799 A2 A'' (2) + 71 47 0.7753401057 21.0980768819 A1 A' (1) + 72 122 0.7952235298 21.6391323586 E A'' (2) + 73 48 0.7952235298 21.6391323586 E A' (1) + 74 49 0.8195747324 22.3017622683 A1 A' (1) + 75 123 0.8690330567 23.6475916940 E A'' (2) + 76 50 0.8690330567 23.6475916941 E A' (1) + 77 51 0.8975984158 24.4248946311 A1 A' (1) + 78 124 0.9163469753 24.9350688729 E A'' (2) + 79 52 0.9163469753 24.9350688732 E A' (1) + 80 53 0.9878403484 26.8805024586 A1 A' (1) + 81 125 1.0179900631 27.7009179057 E A'' (2) + 82 54 1.0179900632 27.7009179058 E A' (1) + 83 55 1.0188796188 27.7251239455 A1 A' (1) + 84 56 1.1775283921 32.0421765415 A1 A' (1) + 85 126 1.2263194949 33.3698499456 E A'' (2) + 86 57 1.2263194949 33.3698499458 E A' (1) + 87 127 1.2471435196 33.9365004672 E A'' (2) + 88 58 1.2471435196 33.9365004673 E A' (1) + 89 59 1.2830535773 34.9136628151 E A' (1) + 90 128 1.2830535773 34.9136628151 E A'' (2) + 91 129 1.2889278280 35.0735093020 A2 A'' (2) + 92 130 1.2897401898 35.0956147915 E A'' (2) + 93 60 1.2897401898 35.0956147915 E A' (1) + 94 61 1.2913030367 35.1381420169 A1 A' (1) + 95 131 1.3167668273 35.8310469867 A2 A'' (2) + 96 62 1.3217390891 35.9663491089 A1 A' (1) + 97 132 1.3547524708 36.8646888961 E A'' (2) + 98 63 1.3547524708 36.8646888961 E A' (1) + 99 64 1.4016104724 38.1397599410 E A' (1) + 100 133 1.4016104724 38.1397599411 E A'' (2) + 101 65 1.4315189875 38.9536120122 E A' (1) + 102 134 1.4315189875 38.9536120122 E A'' (2) + 103 135 1.4364312012 39.0872801449 A2 A'' (2) + 104 136 1.4775349142 40.2057690369 E A'' (2) + 105 66 1.4775349142 40.2057690370 E A' (1) + 106 67 1.5360937395 41.7992356842 A1 A' (1) + 107 68 1.5685361795 42.6820393574 A1 A' (1) + 108 137 1.5712155203 42.7549479273 E A'' (2) + 109 69 1.5712155204 42.7549479300 E A' (1) + 110 138 1.6733844766 45.5351065678 E A'' (2) + 111 70 1.6733844766 45.5351065679 E A' (1) + 112 71 1.7007483824 46.2797162993 A1 A' (1) + 113 139 1.7785067305 48.3956285244 E A'' (2) + 114 72 1.7785067306 48.3956285245 E A' (1) + 115 73 1.7974118638 48.9100633524 A1 A' (1) + 116 74 2.1008475976 57.1669694425 A1 A' (1) + 117 75 2.1107970026 57.4377065176 E A' (1) + 118 140 2.1107970026 57.4377065176 E A'' (2) + 119 76 2.1170206151 57.6070596231 A1 A' (1) + 120 77 2.1755405648 59.1994684103 E A' (1) + 121 141 2.1755405648 59.1994684104 E A'' (2) + 122 78 2.2986093825 62.5483411940 A1 A' (1) + 123 142 2.3991438763 65.2840238491 E A'' (2) + 124 79 2.3991438763 65.2840238494 E A' (1) + 125 80 2.8258626225 76.8956312566 A1 A' (1) + 126 143 2.9328499676 79.8069049232 A2 A'' (2) + 127 144 2.9330397667 79.8120696197 E A'' (2) + 128 81 2.9330397667 79.8120696197 E A' (1) + 129 145 2.9351688351 79.8700045156 E A'' (2) + 130 82 2.9351688351 79.8700045156 E A' (1) + 131 83 2.9376110718 79.9364611541 E A' (1) + 132 146 2.9376110718 79.9364611542 E A'' (2) + 133 84 2.9491429191 80.2502586744 A1 A' (1) + 134 85 3.0516304295 83.0390856118 E A' (1) + 135 147 3.0516304295 83.0390856119 E A'' (2) + 136 86 3.0539638913 83.1025823363 A1 A' (1) + 137 148 3.2234379377 87.7142055884 A2 A'' (2) + 138 149 3.2822668555 89.3150218269 E A'' (2) + 139 87 3.2822668555 89.3150218269 E A' (1) + 140 88 3.4630447586 94.2342386568 E A' (1) + 141 150 3.4630447586 94.2342386568 E A'' (2) + 142 89 3.4675548211 94.3569636977 A1 A' (1) + 143 90 3.5507650368 96.6212287795 E A' (1) + 144 151 3.5507650368 96.6212287796 E A'' (2) + 145 152 3.7306825915 101.5170343397 E A'' (2) + 146 91 3.7306825915 101.5170343397 E A' (1) + 147 92 3.8094154889 103.6594653997 A1 A' (1) + 148 93 3.8223291130 104.0108629752 A1 A' (1) + 149 153 3.8249452063 104.0820504927 E A'' (2) + 150 94 3.8249452063 104.0820504927 E A' (1) + 151 154 3.9308676076 106.9643455663 A2 A'' (2) + 152 155 4.1545617994 113.0513739826 E A'' (2) + 153 95 4.1545617994 113.0513739827 E A' (1) + 154 96 4.2837172454 116.5658723414 A1 A' (1) + 155 97 4.4794525588 121.8921009983 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.93/ 0.72 seconds. +--executable xvscf finished with status 0 in 0.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11923458 AO integrals were read. + 12756973 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7650301 AO integrals were read. + 8131135 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14789689 AO integrals were read. + 15826001 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3663867 1 79 1.4775349 1 + 2 -31.9349491 1 80 1.5360937 1 + 3 -27.4209027 1 81 1.5685362 1 + 4 -27.4111752 1 82 1.5712155 1 + 5 -20.6713511 1 83 1.6733845 1 + 6 -20.6668931 1 84 1.7007484 1 + 7 -20.6668927 1 85 1.7785067 1 + 8 -11.4032855 1 86 1.7974119 1 + 9 -11.4002953 1 87 2.1008476 1 + 10 -11.4002953 1 88 2.1107970 1 + 11 -4.1236822 1 89 2.1170206 1 + 12 -2.7123980 1 90 2.1755406 1 + 13 -2.7011935 1 91 2.2986094 1 + 14 -1.4974361 1 92 2.3991439 1 + 15 -1.4959445 1 93 2.8258626 1 + 16 -1.4958006 1 94 2.9330398 1 + 17 -0.8411519 1 95 2.9351688 1 + 18 -0.8070625 1 96 2.9376111 1 + 19 -0.8037982 1 97 2.9491429 1 + 20 -0.7020315 1 98 3.0516304 1 + 21 -0.6515194 1 99 3.0539639 1 + 22 -0.6382991 1 100 3.2822669 1 + 23 -0.6346793 1 101 3.4630448 1 + 24 -0.6293536 1 102 3.4675548 1 + 25 -0.6135776 1 103 3.5507650 1 + 26 -0.6010731 1 104 3.7306826 1 + 27 -0.4964431 1 105 3.8094155 1 + 28 -0.3379774 1 106 3.8223291 1 + 29 -27.4111752 2 107 3.8249452 1 + 30 -20.6668931 2 108 4.1545618 1 + 31 -11.4002953 2 109 4.2837172 1 + 32 -2.7011935 2 110 4.4794526 1 + 33 -1.4959445 2 111 0.1036508 2 + 34 -0.8070625 2 112 0.1117022 2 + 35 -0.6515194 2 113 0.1311041 2 + 36 -0.6382991 2 114 0.1490940 2 + 37 -0.6293536 2 115 0.1853745 2 + 38 -0.6276671 2 116 0.3606529 2 + 39 -0.6135776 2 117 0.3926560 2 + 40 -0.4964431 2 118 0.5344506 2 + 41 -0.3379774 2 119 0.6446391 2 + 42 0.0202854 1 120 0.7198047 2 + 43 0.0868583 1 121 0.7731217 2 + 44 0.1036508 1 122 0.7952235 2 + 45 0.1117022 1 123 0.8690331 2 + 46 0.1294457 1 124 0.9163470 2 + 47 0.1490940 1 125 1.0179901 2 + 48 0.1853745 1 126 1.2263195 2 + 49 0.2519684 1 127 1.2471435 2 + 50 0.2979556 1 128 1.2830536 2 + 51 0.3606529 1 129 1.2889278 2 + 52 0.3926560 1 130 1.2897402 2 + 53 0.3931697 1 131 1.3167668 2 + 54 0.5175987 1 132 1.3547525 2 + 55 0.5344506 1 133 1.4016105 2 + 56 0.5352841 1 134 1.4315190 2 + 57 0.6446391 1 135 1.4364312 2 + 58 0.6624161 1 136 1.4775349 2 + 59 0.7198047 1 137 1.5712155 2 + 60 0.7753401 1 138 1.6733845 2 + 61 0.7952235 1 139 1.7785067 2 + 62 0.8195747 1 140 2.1107970 2 + 63 0.8690331 1 141 2.1755406 2 + 64 0.8975984 1 142 2.3991439 2 + 65 0.9163470 1 143 2.9328500 2 + 66 0.9878403 1 144 2.9330398 2 + 67 1.0179901 1 145 2.9351688 2 + 68 1.0188796 1 146 2.9376111 2 + 69 1.1775284 1 147 3.0516304 2 + 70 1.2263195 1 148 3.2234379 2 + 71 1.2471435 1 149 3.2822669 2 + 72 1.2830536 1 150 3.4630448 2 + 73 1.2897402 1 151 3.5507650 2 + 74 1.2913030 1 152 3.7306826 2 + 75 1.3217391 1 153 3.8249452 2 + 76 1.3547525 1 154 3.9308676 2 + 77 1.4016105 1 155 4.1545618 2 + 78 1.4315190 1 +------------------------------------------------------------------------ + -261.36638666199076 -31.934949092561808 -27.420902742418917 -27.411175153943457 -20.671351096411666 -20.666893094103724 -20.666892709182761 -11.403285473424104 -11.400295339491601 -11.400295277576584 -4.1236822310218040 -2.7123979502677180 -2.7011934751387656 -1.4974360624342373 -1.4959445002031351 -1.4958006340185834 -0.84115188874294422 -0.80706254257281895 -0.80379819077506831 -0.70203149855697844 -0.65151937318932207 -0.63829907784032847 -0.63467932933793036 -0.62935359812374403 -0.61357758296527931 -0.60107306365575008 -0.49644311011111103 -0.33797741388049779 -27.411175153942359 -20.666893094107088 -11.400295339495038 -2.7011934751382434 -1.4959445002060936 -0.80706254257549614 -0.65151937319054809 -0.63829907783820783 -0.62935359812448499 -0.62766712927102797 -0.61357758296688225 -0.49644311010836883 -0.33797741386526220 2.0285436526466860E-002 8.6858348870959209E-002 0.10365081898608772 0.11170218230685353 0.12944571373029798 0.14909399245624474 0.18537448161895281 0.25196842154358834 0.29795561862777803 0.36065285322568075 0.39265599089114245 0.39316969574877758 0.51759867029390239 0.53445062442413793 0.53528408291006468 0.64463912161132864 0.66241609762519893 0.71980466405568877 0.77534010571204515 0.79522352981944111 0.81957473240163659 0.86903305673524300 0.89759841578199639 0.91634697533340770 0.98784034841080581 1.0179900631502798 1.0188796187972256 1.1775283920893052 1.2263194948699201 1.2471435196224183 1.2830535773167577 1.2897401898173710 1.2913030366883789 1.3217390891233021 1.3547524708399770 1.4016104723670570 1.4315189874600582 1.4775349141923493 1.5360937395113692 1.5685361795105344 1.5712155204146643 1.6733844765824575 1.7007483823584753 1.7785067305518742 1.7974118637581322 2.1008475975706005 2.1107970026094578 2.1170206150960400 2.1755405647750523 2.2986093824986784 2.3991438762874466 2.8258626224993098 2.9330397667219996 2.9351688350999203 2.9376110717741772 2.9491429191493683 3.0516304294837497 3.0539638913135390 3.2822668555300853 3.4630447585678783 3.4675548211071319 3.5507650367949788 3.7306825914528665 3.8094154889489604 3.8223291130135730 3.8249452063018827 4.1545617994071193 4.2837172453856178 4.4794525587532901 0.10365081898520748 0.11170218231038219 0.13110414917983454 0.14909399246260657 0.18537448161734885 0.36065285322006690 0.39265599088773651 0.53445062441940028 0.64463912158817760 0.71980466405512988 0.77312167009708532 0.79522352981929589 0.86903305673256159 0.91634697532196452 1.0179900631459007 1.2263194948633369 1.2471435196210237 1.2830535773168794 1.2889278279767209 1.2897401898160661 1.3167668273244419 1.3547524708388299 1.4016104723679677 1.4315189874612295 1.4364312012481206 1.4775349141910772 1.5712155203148512 1.6733844765777031 1.7785067305467390 2.1107970026104552 2.1755405647770263 2.3991438762753319 2.9328499676073974 2.9330397667212842 2.9351688350991969 2.9376110717757209 3.0516304294883057 3.2234379376842597 3.2822668555290400 3.4630447585692070 3.5507650367980328 3.7306825914525721 3.8249452063015963 3.9308676076474272 4.1545617994058537 + @CHECKOUT-I, Total execution time (CPU/WALL): 213.84/ 27.00 seconds. +--executable xvtran finished with status 0 in 27.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774922 + PPPH 15379779 + PPHH 5493965 + PHPH 2843527 + PHHH 2032313 + HHHH 189603 + + TOTAL 36714109 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.68/ 3.60 seconds. +--executable xintprc finished with status 0 in 3.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98348 1.98337 1.98337 1.98322 1.96486 1.96479 1.96479 + 1.96325 1.95302 1.94169 1.94169 1.94107 1.94107 1.93889 1.93788 + 1.93788 1.93304 1.93178 1.93178 1.91617 1.90609 1.90609 1.87551 + 1.87551 0.12366 0.12366 0.10410 0.10410 0.08895 0.07972 0.07066 + 0.06935 0.06935 0.02863 0.02703 0.02703 0.02493 0.02340 0.02340 + 0.02132 0.01710 0.01710 0.01234 0.01207 0.01207 0.01165 0.01151 + 0.00944 0.00932 0.00932 0.00882 0.00882 0.00839 0.00803 0.00803 + 0.00800 0.00800 0.00791 0.00770 0.00770 0.00693 0.00686 0.00657 + 0.00657 0.00588 0.00565 0.00565 0.00517 0.00517 0.00486 0.00481 + 0.00481 0.00470 0.00470 0.00445 0.00440 0.00440 0.00430 0.00382 + 0.00382 0.00354 0.00330 0.00330 0.00313 0.00313 0.00283 0.00272 + 0.00260 0.00260 0.00243 0.00243 0.00235 0.00234 0.00223 0.00223 + 0.00205 0.00205 0.00204 0.00198 0.00198 0.00171 0.00155 0.00141 + 0.00141 0.00135 0.00131 0.00131 0.00123 0.00123 0.00119 0.00119 + 0.00114 0.00114 0.00102 0.00097 0.00093 0.00089 0.00089 0.00073 + 0.00073 0.00061 0.00061 0.00050 0.00050 0.00049 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 384.91/ 19.84 seconds. +--executable xdens finished with status 0 in 19.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.11/ 4.60 seconds. +--executable xanti finished with status 0 in 4.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 253.69/ 9.04 seconds. +--executable xbcktrn finished with status 0 in 9.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3525509441 + FE#1 y 0.0000000000 + C #2 x 1.2891470650 + C #2 y 0.0000000000 + C #3 x 0.0501467368 + C #3 y 1.4001100717 + C #3 z -2.4250617804 + C #4 x 0.0250733684 + C #4 y -1.4001100717 + O #5 x -1.6427053075 + O #5 y -0.0000000000 + O #6 x -0.0494752046 + O #6 y -1.6623933281 + O #6 z 2.8793497064 + O #7 x -0.0247376023 + O #7 y 1.6623933281 + + + FE#1 0.3525509441 0.0000000000 0.0000000000 + C #2 1.2891470650 0.0000000000 0.0000000000 + C #3 1 0.0250733684 0.7000550358 -1.2125308902 + C #3 2 0.0250733684 0.7000550358 1.2125308902 + C #4 0.0250733684 -1.4001100717 0.0000000000 + O #5 -1.6427053075 -0.0000000000 0.0000000000 + O #6 1 -0.0247376023 -0.8311966640 1.4396748532 + O #6 2 -0.0247376023 -0.8311966640 -1.4396748532 + O #7 -0.0247376023 1.6623933281 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -40.3201421518 + FE#1 y -0.0000000002 + C #2 x 5.3780459357 + C #2 y -0.0000000001 + C #3 x -9.9723930758 + C #3 y 3.1432633396 + C #3 z -5.4442918051 + C #4 x -4.9861965380 + C #4 y -3.1432633391 + O #5 x 56.8269530802 + O #5 y 0.0000000000 + O #6 x -4.6175115002 + O #6 y 54.4472267934 + O #6 z -94.3053631373 + O #7 x -2.3087557501 + O #7 y -54.4472267935 + + + FE#1 -40.3201421518 -0.0000000002 0.0000000000 + C #2 5.3780459357 -0.0000000001 0.0000000000 + C #3 1 -4.9861965379 1.5716316698 -2.7221459026 + C #3 2 -4.9861965379 1.5716316698 2.7221459026 + C #4 -4.9861965380 -3.1432633391 0.0000000000 + O #5 56.8269530802 0.0000000000 0.0000000000 + O #6 1 -2.3087557501 27.2236133967 -47.1526815687 + O #6 2 -2.3087557501 27.2236133967 47.1526815687 + O #7 -2.3087557501 -54.4472267935 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1023486232 + FE#1 y 0.0000000000 + C #2 x 0.6991973341 + C #2 y 0.0000000000 + C #3 x -0.0030512107 + C #3 y 0.7015647532 + C #3 z -1.2151457974 + C #4 x -0.0015256053 + C #4 y -0.7015647532 + O #5 x -0.7673825931 + O #5 y -0.0000000000 + O #6 x -0.0197243655 + O #6 y -0.7740559337 + O #6 z 1.3407042050 + O #7 x -0.0098621827 + O #7 y 0.7740559337 + + + FE#1 0.1023486232 0.0000000000 0.0000000000 + C #2 0.6991973341 0.0000000000 0.0000000000 + C #3 1 -0.0015256053 0.3507823766 -0.6075728987 + C #3 2 -0.0015256053 0.3507823766 0.6075728987 + C #4 -0.0015256053 -0.7015647532 0.0000000000 + O #5 -0.7673825931 -0.0000000000 0.0000000000 + O #6 1 -0.0098621827 -0.3870279668 0.6703521025 + O #6 2 -0.0098621827 -0.3870279668 -0.6703521025 + O #7 -0.0098621827 0.7740559337 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.86472621 -4.73966209 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.63 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 21.4671219178 + FE#1 y 0.0000000002 + C #2 x 1.6319068852 + C #2 y 0.0000000001 + C #3 x 4.4673584567 + C #3 y 2.2882793218 + C #3 z -3.9634160479 + C #4 x 2.2336792285 + C #4 y -2.2882793223 + O #5 x -33.1154664795 + O #5 y -0.0000000000 + O #6 x 2.2102666609 + O #6 y -31.5769048840 + O #6 z 54.6928036049 + O #7 x 1.1051333305 + O #7 y 31.5769048841 + + + FE#1 21.4671219178 0.0000000002 0.0000000000 + C #2 1.6319068852 0.0000000001 0.0000000000 + C #3 1 2.2336792283 1.1441396609 -1.9817080239 + C #3 2 2.2336792283 1.1441396609 1.9817080239 + C #4 2.2336792285 -2.2882793223 0.0000000000 + O #5 -33.1154664795 -0.0000000000 0.0000000000 + O #6 1 1.1051333305 -15.7884524420 27.3464018024 + O #6 2 1.1051333305 -15.7884524420 -27.3464018024 + O #7 1.1051333305 31.5769048841 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.92 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0027845170 + FE#1 y 0.0000000000 + C #2 x -0.0263914767 + C #2 y -0.0000000000 + C #3 x -0.0077825550 + C #3 y -0.0269502585 + C #3 z 0.0466792170 + C #4 x -0.0038912775 + C #4 y 0.0269502585 + O #5 x 0.0305443255 + O #5 y 0.0000000000 + O #6 x 0.0031576445 + O #6 y 0.0238503906 + O #6 z -0.0413100883 + O #7 x 0.0015788222 + O #7 y -0.0238503906 + + + FE#1 0.0027845170 0.0000000000 0.0000000000 + C #2 -0.0263914767 -0.0000000000 0.0000000000 + C #3 1 -0.0038912775 -0.0134751292 0.0233396085 + C #3 2 -0.0038912775 -0.0134751292 -0.0233396085 + C #4 -0.0038912775 0.0269502585 0.0000000000 + O #5 0.0305443255 0.0000000000 0.0000000000 + O #6 1 0.0015788222 0.0119251953 -0.0206550442 + O #6 2 0.0015788222 0.0119251953 0.0206550442 + O #7 0.0015788222 -0.0238503906 0.0000000000 + + + Molecular gradient norm 0.906E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.48186114 -1.22476907 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 87.50/ 51.29 seconds. +--executable xvdint finished with status 0 in 51.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.002784516960368 0.000000000000447 0.000000000000000 + -0.026391476728073 -0.000000000000578 0.000000000000000 + -0.003891277482918 -0.013475129249269 0.023339608497706 + -0.003891277482918 -0.013475129249269 -0.023339608497706 + -0.003891277484083 0.026950258498998 0.000000000000000 + 0.030544325483281 0.000000000000154 0.000000000000000 + 0.001578822244604 0.011925195308638 -0.020655044164493 + 0.001578822244604 0.011925195308638 0.020655044164493 + 0.001578822244949 -0.023850390617888 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .44620E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.348822082414464 -0.026391476728053 + [rFeCE] 3.477356043305210 -0.026741634117267 + [aCAxC] 1.617026444372343 0.013385881685987 + [rFeCE] 3.477356043305209 -0.026741634117267 + [aCAxC] 1.617026444372343 0.013385881685987 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.477356043305209 -0.026741634117267 + [aCAxC] 1.617026444372343 0.013385881685987 + [dnC ] -2.094395102393196 -0.000000000000439 + [rFeOA] 5.570335669580091 0.030544325483301 + [aCAxC] 1.617026444372343 0.013385881685987 + [d0 ] 0.000000000000000 0.000000000000371 + [rFeOE] 5.685092939518707 0.023809923464552 + [aCAxO] 1.592779351927339 -0.011954057904612 + [d0 ] 0.000000000000000 0.000000000000371 + [rFeOE] 5.685092939518707 0.023809923464552 + [aCAxO] 1.592779351927339 -0.011954057904612 + [d0 ] -0.000000000000000 0.000000000000371 + [rFeOE] 5.685092939518707 0.023809923464552 + [aCAxO] 1.592779351927339 -0.011954057904612 + [d0 ] 0.000000000000000 0.000000000000371 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.130523 0.260178 -0.177614 -0.169319 -0.225106 + rFeCE 0.260178 1.451952 -0.257142 -0.298379 -0.403387 + aCAxC -0.177614 -0.257142 0.350850 0.173530 0.240440 + rFeOA -0.169319 -0.298379 0.173530 1.196677 0.265410 + rFeOE -0.225106 -0.403387 0.240440 0.265410 1.357412 + aCAxO 0.131785 0.199708 -0.087787 -0.133988 -0.184462 + + aCAxO + rFeCA 0.131785 + rFeCE 0.199708 + aCAxC -0.087787 + rFeOA -0.133988 + rFeOE -0.184462 + aCAxO 0.323559 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.055557 0.126439 0.881231 0.287084 0.058684 + rFeCE 0.054917 0.143459 -0.445830 0.614695 -0.197238 + aCAxC 0.850560 0.476813 -0.036579 -0.000000 -0.000000 + rFeOA -0.039304 -0.100293 0.149500 0.245083 -0.865358 + rFeOE -0.057862 -0.144246 -0.022492 0.692580 0.456956 + aCAxO 0.515317 -0.839772 0.021759 -0.000000 -0.000000 + + 6 + rFeCA 0.344235 + rFeCE 0.600738 + aCAxC -0.218767 + rFeOA -0.396404 + rFeOE -0.535596 + aCAxO 0.169580 + The eigenvalues of the Hessian matrix: + 0.24508 0.27176 0.98654 1.00000 1.00000 2.30759 + Gradients along Hessian eigenvectors: + 0.00450 0.01116 -0.00040 0.00000 0.00000 -0.08047 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.03171. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0263914767 0.0032530048 1.7721203207 1.7753733255 + rFeCE -0.0267416341 0.0042375137 1.8401375633 1.8443750769 + aCAxC 0.0133858817 -1.2277434139 92.6487906236 91.4210472097 + rFeOA 0.0305443255 -0.0047218417 2.9476946789 2.9429728372 + rFeOE 0.0238099235 -0.0035747775 3.0084216107 3.0048468331 + aCAxO -0.0119540579 1.0232793162 91.2595345610 92.2828138772 +-------------------------------------------------------------------------- + Minimum force: 0.011954058 / RMS force: 0.023214847 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303763976 0.0389818894 0.0389818894 + Rotational constants (in MHz): + 910.6616191334 1168.6478092516 1168.6478092516 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.68635549 0.00000000 -0.00000000 + C 6 2.66861388 0.00000000 -0.00000000 + C 6 -0.77279046 1.74214593 -3.01748526 + C 6 -0.77279046 -3.48429185 0.00000000 + C 6 -0.77279046 1.74214593 3.01748526 + O 8 4.87505719 0.00000000 -0.00000000 + O 8 -0.91253548 2.83691560 -4.91368195 + O 8 -0.91253548 -5.67383119 0.00000000 + O 8 -0.91253548 2.83691560 4.91368195 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77537 0.00000 + C [ 3] 1.84438 2.59154 0.00000 + C [ 4] 1.84438 2.59154 3.19357 0.00000 + C [ 5] 1.84438 2.59154 3.19357 3.19357 0.00000 + O [ 6] 2.94297 1.16760 3.51170 3.51170 3.51170 + O [ 7] 3.00485 3.55050 1.16101 4.23743 4.23743 + O [ 8] 3.00485 3.55050 4.23743 1.16101 4.23743 + O [ 9] 3.00485 3.55050 4.23743 4.23743 1.16101 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.28890 0.00000 + O [ 8] 4.28890 5.20042 0.00000 + O [ 9] 4.28890 5.20042 5.20042 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303763976 0.0389818894 0.0389818894 + Rotational constants (in MHz): + 910.6616191334 1168.6478092515 1168.6478092515 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.41/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.686355490156422 0.000000000000000 -0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.668613880474171 0.000000000000000 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.912535475612571 -5.673831191400248 0.000000000000003 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 577.7569419723 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.79/ 0.07 SECONDS. + @TWOEL-I, 11932679 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14806316 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7656901 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34395896. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.73/ 17.75 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.70/ 17.84 seconds. +--executable xvmol finished with status 0 in 17.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.230807170711159 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.219417538266043 0.8265651210D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.220303612586576 0.9649805884D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.221191433673539 0.8448542715D-01 + current occupation vector + 28 13 + 28 13 + 4 -1713.221534390667330 0.2110881374D-01 + current occupation vector + 28 13 + 28 13 + 5 -1713.221570345315740 0.5067057781D-02 + current occupation vector + 28 13 + 28 13 + 6 -1713.221582352236965 0.5388030825D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.221584170406459 0.1007972318D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.221584328022800 0.7204766934D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.221584373540281 0.5065503011D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.221584407105638 0.5339136968D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.221584429745235 0.5119024424D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.221584431211340 0.2961990684D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.221584431729752 0.4111662460D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.221584431987594 0.1964989771D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.221584432083091 0.9499753343D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.221584432099007 0.1194058240D-04 + current occupation vector + 28 13 + 28 13 + 17 -1713.221584432098552 0.3131557677D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.221584432120380 0.3377952466D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.221584432104009 0.2374283624D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.221584432126747 0.7848272060D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.221584432132204 0.4559902802D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.221584432113104 0.8191881268D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.221584432134932 0.4639077122D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.221584432105374 0.3223324169D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.221584432114014 0.8161885057D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.221584432131294 0.1965122831D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.221584432119471 0.5244905843D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.221584432134932 0.4535196219D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.221584432135387 0.2134075583D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.221584432119016 0.1820492646D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.221584432101281 0.3059933196D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.221584432114014 0.1205273215D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.221584432116742 0.1568809083D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.221584432108557 0.9692890934D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.221584432109466 0.5799649649D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.221584432117197 0.2459961124D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.221584432110831 0.2500115670D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.221584432114923 0.2174269653D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.221584432118561 0.1581592635D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000099 + E(SCF)= -1713.221584432115378 0.7822364978D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3617845539 -7112.0157256044 A1 A' (1) + 2 2 -31.9296530141 -868.8500299956 A1 A' (1) + 3 3 -27.4155155868 -746.0141057407 A1 A' (1) + 4 4 -27.4060814636 -745.7573901970 E A' (1) + 5 98 -27.4060814636 -745.7573901970 E A'' (2) + 6 5 -20.6703021360 -562.4675164160 A1 A' (1) + 7 99 -20.6660593481 -562.3520642886 A'' (2) + 8 6 -20.6660593481 -562.3520642886 A' (1) + 9 7 -20.6660590164 -562.3520552614 A' (1) + 10 8 -11.3994600909 -310.1950790856 A1 A' (1) + 11 100 -11.3963288313 -310.1098731801 A'' (2) + 12 9 -11.3963288313 -310.1098731801 A' (1) + 13 10 -11.3963287123 -310.1098699417 A' (1) + 14 11 -4.1185500494 -112.0714444470 A1 A' (1) + 15 12 -2.7075008312 -73.6748431733 A1 A' (1) + 16 101 -2.6962324748 -73.3682156081 E A'' (2) + 17 13 -2.6962324748 -73.3682156081 E A' (1) + 18 14 -1.5024234364 -40.8830201566 A1 A' (1) + 19 102 -1.5012712207 -40.8516667730 E A'' (2) + 20 15 -1.5012712207 -40.8516667730 E A' (1) + 21 16 -1.5010474424 -40.8455774576 A1 A' (1) + 22 17 -0.8402366202 -22.8640008192 A1 A' (1) + 23 103 -0.8065707651 -21.9479063281 E A'' (2) + 24 18 -0.8065707651 -21.9479063280 E A' (1) + 25 19 -0.8030196246 -21.8512748823 A1 A' (1) + 26 20 -0.7035633024 -19.1449307665 A1 A' (1) + 27 104 -0.6541078402 -17.7991792238 E A'' (2) + 28 21 -0.6541078402 -17.7991792237 E A' (1) + 29 22 -0.6403146880 -17.4238484719 E A' (1) + 30 105 -0.6403146880 -17.4238484718 E A'' (2) + 31 23 -0.6356015658 -17.2955978959 A1 A' (1) + 32 106 -0.6304521366 -17.1554748035 A2 A'' (2) + 33 107 -0.6303351086 -17.1522903114 E A'' (2) + 34 24 -0.6303351086 -17.1522903114 E A' (1) + 35 108 -0.6139209123 -16.7056373216 E A'' (2) + 36 25 -0.6139209123 -16.7056373215 E A' (1) + 37 26 -0.5975379711 -16.2598348269 A1 A' (1) + 38 27 -0.4929357761 -13.4134643941 E A' (1) + 39 109 -0.4929357761 -13.4134643941 E A'' (2) + 40 28 -0.3343393517 -9.0978362837 E A' (1) + 41 110 -0.3343393517 -9.0978362836 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0239166119 0.6508040953 A1 A' (1) + 43 30 0.0854623184 2.3255479114 A1 A' (1) + 44 111 0.1066281527 2.9014995446 E A'' (2) + 45 31 0.1066281527 2.9014995446 E A' (1) + 46 112 0.1134177408 3.0862536287 E A'' (2) + 47 32 0.1134177408 3.0862536287 E A' (1) + 48 33 0.1318494490 3.5878059074 A1 A' (1) + 49 113 0.1358050028 3.6954419984 A2 A'' (2) + 50 34 0.1548844272 4.2146195301 E A' (1) + 51 114 0.1548844272 4.2146195301 E A'' (2) + 52 115 0.1883328856 5.1247983576 E A'' (2) + 53 35 0.1883328856 5.1247983576 E A' (1) + 54 36 0.2496030868 6.7920452932 A1 A' (1) + 55 37 0.2999802367 8.1628772344 A1 A' (1) + 56 116 0.3633544753 9.8873779379 E A'' (2) + 57 38 0.3633544753 9.8873779381 E A' (1) + 58 117 0.3902248111 10.6185569459 E A'' (2) + 59 39 0.3902248111 10.6185569463 E A' (1) + 60 40 0.4029606002 10.9651153879 A1 A' (1) + 61 41 0.5122011664 13.9377023168 A1 A' (1) + 62 42 0.5349579867 14.5569468803 A1 A' (1) + 63 118 0.5374589873 14.6250025646 E A'' (2) + 64 43 0.5374589873 14.6250025651 E A' (1) + 65 119 0.6496092565 17.6767665383 E A'' (2) + 66 44 0.6496092565 17.6767665387 E A' (1) + 67 45 0.6768146677 18.4170634143 A1 A' (1) + 68 120 0.7240538833 19.7025078205 E A'' (2) + 69 46 0.7240538833 19.7025078205 E A' (1) + 70 121 0.7724203142 21.0186253146 A2 A'' (2) + 71 47 0.7836104124 21.3231233671 A1 A' (1) + 72 48 0.7921112711 21.5544434925 E A' (1) + 73 122 0.7921112711 21.5544434925 E A'' (2) + 74 49 0.8284587543 22.5435087945 A1 A' (1) + 75 123 0.8689380042 23.6450051823 E A'' (2) + 76 50 0.8689380042 23.6450051825 E A' (1) + 77 51 0.9053276050 24.6352165619 A1 A' (1) + 78 124 0.9235403172 25.1308096572 E A'' (2) + 79 52 0.9235403172 25.1308096575 E A' (1) + 80 53 0.9865923729 26.8465433179 A1 A' (1) + 81 125 1.0187998012 27.7229519989 E A'' (2) + 82 54 1.0187998012 27.7229519990 E A' (1) + 83 55 1.0197079229 27.7476632458 A1 A' (1) + 84 56 1.1657259751 31.7210164488 A1 A' (1) + 85 126 1.2271397220 33.3921694619 E A'' (2) + 86 57 1.2271397221 33.3921694621 E A' (1) + 87 58 1.2433581854 33.8334962864 E A' (1) + 88 127 1.2433581854 33.8334962864 E A'' (2) + 89 128 1.2729920599 34.6398750064 E A'' (2) + 90 59 1.2729920599 34.6398750065 E A' (1) + 91 129 1.2876096993 35.0376411960 A2 A'' (2) + 92 60 1.2886501006 35.0659519562 A1 A' (1) + 93 130 1.3153209241 35.7917019588 E A'' (2) + 94 61 1.3153209241 35.7917019589 E A' (1) + 95 131 1.3189535048 35.8905495059 A2 A'' (2) + 96 62 1.3333538119 36.2824017846 A1 A' (1) + 97 132 1.3370845308 36.3839198057 E A'' (2) + 98 63 1.3370845308 36.3839198058 E A' (1) + 99 64 1.4158180603 38.5263680635 E A' (1) + 100 133 1.4158180603 38.5263680635 E A'' (2) + 101 65 1.4327162439 38.9861910150 E A' (1) + 102 134 1.4327162439 38.9861910151 E A'' (2) + 103 135 1.4430576929 39.2675961499 A2 A'' (2) + 104 136 1.4814904272 40.3134040179 E A'' (2) + 105 66 1.4814904272 40.3134040181 E A' (1) + 106 67 1.5408991758 41.9299982548 A1 A' (1) + 107 137 1.5527019523 42.2511681311 E A'' (2) + 108 68 1.5527019524 42.2511681336 E A' (1) + 109 69 1.5810050450 43.0213344378 A1 A' (1) + 110 138 1.6862671860 45.8856629124 E A'' (2) + 111 70 1.6862671860 45.8856629125 E A' (1) + 112 71 1.7131394789 46.6168951777 A1 A' (1) + 113 72 1.7822659930 48.4979232568 A1 A' (1) + 114 73 1.7949123378 48.8420477932 E A' (1) + 115 139 1.7949123378 48.8420477933 E A'' (2) + 116 140 2.0902671695 56.8790613582 E A'' (2) + 117 74 2.0902671695 56.8790613582 E A' (1) + 118 75 2.1070554345 57.3358932742 A1 A' (1) + 119 76 2.1152422080 57.5586667071 A1 A' (1) + 120 77 2.1981215531 59.8139283421 E A' (1) + 121 141 2.1981215531 59.8139283421 E A'' (2) + 122 78 2.3194052964 63.1142267793 A1 A' (1) + 123 142 2.3991831659 65.2850929754 E A'' (2) + 124 79 2.3991831660 65.2850929758 E A' (1) + 125 80 2.8517296276 77.5995082496 A1 A' (1) + 126 143 2.9341421315 79.8420664910 E A'' (2) + 127 81 2.9341421315 79.8420664910 E A' (1) + 128 144 2.9343295341 79.8471659739 A2 A'' (2) + 129 145 2.9364161308 79.9039451585 E A'' (2) + 130 82 2.9364161308 79.9039451585 E A' (1) + 131 83 2.9392032644 79.9797869186 E A' (1) + 132 146 2.9392032644 79.9797869186 E A'' (2) + 133 84 2.9506340821 80.2908352822 A1 A' (1) + 134 85 3.0400753524 82.7246559801 A1 A' (1) + 135 86 3.0631951527 83.3537777298 E A' (1) + 136 147 3.0631951527 83.3537777298 E A'' (2) + 137 148 3.2288913128 87.8625994703 A2 A'' (2) + 138 149 3.2960909785 89.6911953382 E A'' (2) + 139 87 3.2960909785 89.6911953382 E A' (1) + 140 150 3.4782780958 94.6487588358 E A'' (2) + 141 88 3.4782780958 94.6487588359 E A' (1) + 142 89 3.4785883273 94.6572006656 A1 A' (1) + 143 90 3.5510872765 96.6299973673 E A' (1) + 144 151 3.5510872765 96.6299973673 E A'' (2) + 145 91 3.7285810340 101.4598480539 E A' (1) + 146 152 3.7285810340 101.4598480539 E A'' (2) + 147 92 3.8181517411 103.8971909078 A1 A' (1) + 148 93 3.8382626638 104.4444369352 A1 A' (1) + 149 94 3.8450573526 104.6293298173 E A' (1) + 150 153 3.8450573526 104.6293298173 E A'' (2) + 151 154 3.9364692087 107.1167728804 A2 A'' (2) + 152 95 4.1553302975 113.0722858795 E A' (1) + 153 155 4.1553302975 113.0722858796 E A'' (2) + 154 96 4.2742589336 116.3084985940 A1 A' (1) + 155 97 4.4983521516 122.4063850646 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 98.61/ 12.24 seconds. +--executable xvscf finished with status 0 in 12.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11932679 AO integrals were read. + 7477417 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7656901 AO integrals were read. + 5301380 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14806316 AO integrals were read. + 10289712 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5024234 1 70 2.0902672 1 + 2 -1.5012712 1 71 2.1070554 1 + 3 -1.5010474 1 72 2.1152422 1 + 4 -0.8402366 1 73 2.1981216 1 + 5 -0.8065708 1 74 2.3194053 1 + 6 -0.8030196 1 75 2.3991832 1 + 7 -0.7035633 1 76 2.8517296 1 + 8 -0.6541078 1 77 2.9341421 1 + 9 -0.6403147 1 78 2.9364161 1 + 10 -0.6356016 1 79 2.9392033 1 + 11 -0.6303351 1 80 2.9506341 1 + 12 -0.6139209 1 81 3.0400754 1 + 13 -0.5975380 1 82 3.0631952 1 + 14 -0.4929358 1 83 3.2960910 1 + 15 -0.3343394 1 84 3.4782781 1 + 16 -1.5012712 2 85 3.4785883 1 + 17 -0.8065708 2 86 3.5510873 1 + 18 -0.6541078 2 87 3.7285810 1 + 19 -0.6403147 2 88 3.8181517 1 + 20 -0.6304521 2 89 3.8382627 1 + 21 -0.6303351 2 90 3.8450574 1 + 22 -0.6139209 2 91 4.1553303 1 + 23 -0.4929358 2 92 4.2742589 1 + 24 -0.3343394 2 93 4.4983522 1 + 25 0.0239166 1 94 0.1066282 2 + 26 0.0854623 1 95 0.1134177 2 + 27 0.1066282 1 96 0.1358050 2 + 28 0.1134177 1 97 0.1548844 2 + 29 0.1318494 1 98 0.1883329 2 + 30 0.1548844 1 99 0.3633545 2 + 31 0.1883329 1 100 0.3902248 2 + 32 0.2496031 1 101 0.5374590 2 + 33 0.2999802 1 102 0.6496093 2 + 34 0.3633545 1 103 0.7240539 2 + 35 0.3902248 1 104 0.7724203 2 + 36 0.4029606 1 105 0.7921113 2 + 37 0.5122012 1 106 0.8689380 2 + 38 0.5349580 1 107 0.9235403 2 + 39 0.5374590 1 108 1.0187998 2 + 40 0.6496093 1 109 1.2271397 2 + 41 0.6768147 1 110 1.2433582 2 + 42 0.7240539 1 111 1.2729921 2 + 43 0.7836104 1 112 1.2876097 2 + 44 0.7921113 1 113 1.3153209 2 + 45 0.8284588 1 114 1.3189535 2 + 46 0.8689380 1 115 1.3370845 2 + 47 0.9053276 1 116 1.4158181 2 + 48 0.9235403 1 117 1.4327162 2 + 49 0.9865924 1 118 1.4430577 2 + 50 1.0187998 1 119 1.4814904 2 + 51 1.0197079 1 120 1.5527020 2 + 52 1.1657260 1 121 1.6862672 2 + 53 1.2271397 1 122 1.7949123 2 + 54 1.2433582 1 123 2.0902672 2 + 55 1.2729921 1 124 2.1981216 2 + 56 1.2886501 1 125 2.3991832 2 + 57 1.3153209 1 126 2.9341421 2 + 58 1.3333538 1 127 2.9343295 2 + 59 1.3370845 1 128 2.9364161 2 + 60 1.4158181 1 129 2.9392033 2 + 61 1.4327162 1 130 3.0631952 2 + 62 1.4814904 1 131 3.2288913 2 + 63 1.5408992 1 132 3.2960910 2 + 64 1.5527020 1 133 3.4782781 2 + 65 1.5810050 1 134 3.5510873 2 + 66 1.6862672 1 135 3.7285810 2 + 67 1.7131395 1 136 3.8450574 2 + 68 1.7822660 1 137 3.9364692 2 + 69 1.7949123 1 138 4.1553303 2 +------------------------------------------------------------------------ + -1.5024234363828364 -1.5012712206692835 -1.5010474424310705 -0.84023662020707435 -0.80657076508806724 -0.80301962458500842 -0.70356330235311604 -0.65410784016768897 -0.64031468800132307 -0.63560156577181337 -0.63033510863016695 -0.61392091228809953 -0.59753797107385498 -0.49293577606464500 -0.33433935165898565 -1.5012712206701542 -0.80657076508902337 -0.65410784016805923 -0.64031468800063007 -0.63045213656920507 -0.63033510863057673 -0.61392091228851919 -0.49293577606415878 -0.33433935165488843 2.3916611873639609E-002 8.5462318370750773E-002 0.10662815270873012 0.11341774077814555 0.13184944898344844 0.15488442715808645 0.18833288562774053 0.24960308681638568 0.29998023674302648 0.36335447532266602 0.39022481107187740 0.40296060022847302 0.51220116639734647 0.53495798674839723 0.53745898729463770 0.64960925649699452 0.67681466772831322 0.72405388329002440 0.78361041236523954 0.79211127106758472 0.82845875430625626 0.86893800417785616 0.90532760498508347 0.92354031723105023 0.98659237287977408 1.0187998012251174 1.0197079228914394 1.1657259751390323 1.2271397220521645 1.2433581853977569 1.2729920598767117 1.2886501006124556 1.3153209240703587 1.3333538119406603 1.3370845307981560 1.4158180603002160 1.4327162438583925 1.4814904272066287 1.5408991758485870 1.5527019524352554 1.5810050450365001 1.6862671859778726 1.7131394788878402 1.7822659930196976 1.7949123377986358 2.0902671695201724 2.1070554345364929 2.1152422080494842 2.1981215531333458 2.3194052963617189 2.3991831659615350 2.8517296275923707 2.9341421315242457 2.9364161308492589 2.9392032644180204 2.9506340821398660 3.0400753524380364 3.0631951527227375 3.2960909785340573 3.4782780957711696 3.4785883273243532 3.5510872764835533 3.7285810339897218 3.8181517411489674 3.8382626638232429 3.8450573526267018 4.1553302975224540 4.2742589336337060 4.4983521515701996 0.10662815270802066 0.11341774077758948 0.13580500278500007 0.15488442716005194 0.18833288562689962 0.36335447531607901 0.39022481105945817 0.53745898727765917 0.64960925648084522 0.72405388328964770 0.77242031416025381 0.79211127106771240 0.86893800416823941 0.92354031722024899 1.0187998012207597 1.2271397220438456 1.2433581853977760 1.2729920598761688 1.2876096992538413 1.3153209240654897 1.3189535048021437 1.3370845307956112 1.4158180603011346 1.4327162438588876 1.4430576929036860 1.4814904271969469 1.5527019523416674 1.6862671859733795 1.7949123378003227 2.0902671695200730 2.1981215531340594 2.3991831659450349 2.9341421315241347 2.9343295340843358 2.9364161308488037 2.9392032644184942 3.0631951527249677 3.2288913128267120 3.2960909785338011 3.4782780957694386 3.5510872764849308 3.7285810339899372 3.8450573526271064 3.9364692087057973 4.1553302975238537 + @CHECKOUT-I, Total execution time (CPU/WALL): 166.14/ 22.19 seconds. +--executable xvtran finished with status 0 in 22.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774767 + PPPH 8991930 + PPHH 1877960 + PHPH 988420 + PHHH 412557 + HHHH 22875 + + TOTAL 23068509 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.221584432115 a.u. + E2(AA) = -0.273801586687 a.u. + E2(AB) = -1.216207183486 a.u. + E2(TOT) = -1.763810356860 a.u. + Total MP2 energy = -1714.985394788975 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.08290 [ 15 15 30 30]-0.08290 [ 24 15 97 30]-0.06009 +[ 15 24 30 97]-0.06009 [ 24 14 97 27] 0.04824 [ 14 24 27 97] 0.04824 +[ 23 15 94 30] 0.04824 [ 15 23 30 94] 0.04824 [ 24 23 97 94] 0.04498 +[ 23 24 94 97] 0.04498 [ 15 14 30 27] 0.04498 [ 14 15 27 30] 0.04498 +[ 15 15 30 28]-0.04356 [ 15 15 28 30]-0.04356 [ 24 24 97 95]-0.04356 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6870536968. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.00/ 3.05 seconds. +--executable xintprc finished with status 0 in 3.09 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.763810356860 a.u. + The total correlation energy is -1.419866464018 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10572731E+00. + Largest element of DIIS residual : 0.10572731E+00. + The total correlation energy is -1.726758745282 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.89950531E-01. + Largest element of DIIS residual : 0.19881448E-01. + The total correlation energy is -1.601848764196 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.40149755E-01. + Largest element of DIIS residual : 0.19607918E-01. + The total correlation energy is -1.606450769381 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10440299E-01. + Largest element of DIIS residual : -0.73819095E-02. + The total correlation energy is -1.625526307301 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.40388782E-02. + Largest element of DIIS residual : -0.36622273E-02. + The total correlation energy is -1.626724476682 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.37616352E-02. + Largest element of DIIS residual : -0.27706248E-02. + The total correlation energy is -1.627769960262 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14570833E-02. + Largest element of DIIS residual : 0.84341451E-03. + The total correlation energy is -1.629676421399 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.79202682E-03. + Largest element of DIIS residual : -0.41645025E-03. + The total correlation energy is -1.629139520387 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.27007993E-03. + Largest element of DIIS residual : -0.17280100E-03. + The total correlation energy is -1.629078992578 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.20749102E-03. + Largest element of DIIS residual : 0.11286841E-03. + The total correlation energy is -1.629250952824 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.83320143E-04. + Largest element of DIIS residual : 0.78136183E-04. + The total correlation energy is -1.629144209958 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52686871E-04. + Largest element of DIIS residual : 0.34317429E-04. + The total correlation energy is -1.629192324598 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.31212155E-04. + Largest element of DIIS residual : -0.21229448E-04. + The total correlation energy is -1.629208182244 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.15756296E-04. + Largest element of DIIS residual : 0.12533257E-04. + The total correlation energy is -1.629194853368 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12673262E-04. + Largest element of DIIS residual : -0.73054838E-05. + The total correlation energy is -1.629196316739 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.95837440E-05. + Largest element of DIIS residual : 0.44217744E-05. + The total correlation energy is -1.629201570443 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.45112872E-05. + Largest element of DIIS residual : 0.34451820E-05. + The total correlation energy is -1.629194937363 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.21369606E-05. + Largest element of DIIS residual : 0.18912470E-05. + The total correlation energy is -1.629197729594 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.17534395E-05. + Largest element of DIIS residual : -0.16804058E-05. + The total correlation energy is -1.629197006945 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.98504271E-06. + Largest element of DIIS residual : 0.94692284E-06. + The total correlation energy is -1.629196169651 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.92014876E-06. + Largest element of DIIS residual : -0.60590937E-06. + The total correlation energy is -1.629195948970 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.41289794E-06. + Largest element of DIIS residual : -0.36204091E-06. + The total correlation energy is -1.629196112711 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.23135461E-06. + Largest element of DIIS residual : 0.14144389E-06. + The total correlation energy is -1.629195673744 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.11395920E-06. + Largest element of DIIS residual : 0.17334705E-06. + The total correlation energy is -1.629195889696 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.18498773E-06. + Largest element of DIIS residual : -0.70518618E-07. + The total correlation energy is -1.629195779463 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.47482977E-07. + Largest element of DIIS residual : 0.60590906E-07. + The total correlation energy is -1.629195751056 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.62482066E-07. + Largest element of DIIS residual : -0.32384097E-07. + The total correlation energy is -1.629195758923 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.32638797E-07. + Largest element of DIIS residual : -0.31223736E-07. + The total correlation energy is -1.629195784062 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.19554042E-07. + Largest element of DIIS residual : 0.17072630E-07. + The total correlation energy is -1.629195766909 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.16622242E-07. + Largest element of DIIS residual : 0.20935196E-07. + The total correlation energy is -1.629195787958 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.80612814E-08. + Largest element of DIIS residual : -0.66727822E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.629195782917 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 27 ] 0.12249 [ 23 94 ] 0.12249 [ 13 32 ]-0.07796 +[ 13 33 ] 0.07419 [ 13 25 ] 0.06775 [ 10 32 ] 0.05737 +[ 8 27 ]-0.05388 [ 18 94 ]-0.05388 [ 20 96 ] 0.05087 +[ 23 95 ]-0.04858 [ 14 28 ]-0.04858 [ 13 36 ] 0.04407 +[ 13 37 ] 0.03916 [ 10 33 ]-0.03894 [ 13 29 ] 0.03839 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3094003652. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.06151 [ 15 15 30 30]-0.06151 [ 14 14 27 27]-0.03957 +[ 23 23 94 94]-0.03957 [ 24 14 97 27] 0.03326 [ 14 24 27 97] 0.03326 +[ 23 15 94 30] 0.03326 [ 15 23 30 94] 0.03326 [ 24 15 97 30]-0.03100 +[ 15 24 30 97]-0.03100 [ 15 15 30 28]-0.03062 [ 15 15 28 30]-0.03062 +[ 24 24 97 95]-0.03062 [ 24 24 95 97]-0.03062 [ 24 23 97 94] 0.02937 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6817347536. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.763810356860 -1714.985394788975 DIIS + 1 -1.419866464018 -1714.641450896134 DIIS + 2 -1.726758745282 -1714.948343177398 DIIS + 3 -1.601848764196 -1714.823433196311 DIIS + 4 -1.606450769381 -1714.828035201496 DIIS + 5 -1.625526307301 -1714.847110739416 DIIS + 6 -1.626724476682 -1714.848308908798 DIIS + 7 -1.627769960262 -1714.849354392377 DIIS + 8 -1.629676421399 -1714.851260853514 DIIS + 9 -1.629139520387 -1714.850723952502 DIIS + 10 -1.629078992578 -1714.850663424693 DIIS + 11 -1.629250952824 -1714.850835384940 DIIS + 12 -1.629144209958 -1714.850728642073 DIIS + 13 -1.629192324598 -1714.850776756714 DIIS + 14 -1.629208182244 -1714.850792614360 DIIS + 15 -1.629194853368 -1714.850779285484 DIIS + 16 -1.629196316739 -1714.850780748854 DIIS + 17 -1.629201570443 -1714.850786002558 DIIS + 18 -1.629194937363 -1714.850779369478 DIIS + 19 -1.629197729594 -1714.850782161709 DIIS + 20 -1.629197006945 -1714.850781439061 DIIS + 21 -1.629196169651 -1714.850780601766 DIIS + 22 -1.629195948970 -1714.850780381086 DIIS + 23 -1.629196112711 -1714.850780544826 DIIS + 24 -1.629195673744 -1714.850780105859 DIIS + 25 -1.629195889696 -1714.850780321811 DIIS + 26 -1.629195779463 -1714.850780211578 DIIS + 27 -1.629195751056 -1714.850780183171 DIIS + 28 -1.629195758923 -1714.850780191038 DIIS + 29 -1.629195784062 -1714.850780216178 DIIS + 30 -1.629195766909 -1714.850780199025 DIIS + 31 -1.629195782917 -1714.850780215033 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.850780215033 + E(CCSD + T(CCSD)) = -1714.981901049310 + E(CCSD(T)) = -1714.948014986483 + @CHECKOUT-I, Total execution time (CPU/WALL): 30661.31/ 982.84 seconds. +--executable xvcc finished with status 0 in 982.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.67206927E-01. + Largest element of DIIS residual : -0.67206927E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.61725259E-01. + Largest element of DIIS residual : -0.72568913E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.78240274E-02. + Largest element of DIIS residual : 0.24358619E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16994602E-02. + Largest element of DIIS residual : -0.18051589E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.87156730E-03. + Largest element of DIIS residual : 0.70273807E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.48274016E-03. + Largest element of DIIS residual : -0.43160012E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.24744244E-03. + Largest element of DIIS residual : -0.16158984E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.96727342E-04. + Largest element of DIIS residual : 0.71979501E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.61269537E-04. + Largest element of DIIS residual : -0.58201236E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25081164E-04. + Largest element of DIIS residual : 0.27134325E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.21899287E-04. + Largest element of DIIS residual : 0.13975660E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.73165548E-05. + Largest element of DIIS residual : -0.47919467E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.62781548E-05. + Largest element of DIIS residual : -0.47468008E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.27517959E-05. + Largest element of DIIS residual : -0.36712050E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.18515715E-05. + Largest element of DIIS residual : 0.14614207E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13589896E-05. + Largest element of DIIS residual : -0.94036280E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55050915E-06. + Largest element of DIIS residual : -0.46725945E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.39468827E-06. + Largest element of DIIS residual : -0.35060956E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.23292572E-06. + Largest element of DIIS residual : -0.13776059E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19369273E-06. + Largest element of DIIS residual : 0.16137669E-06. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46669732E-07. + Largest element of DIIS residual : -0.50292283E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.30941819E-07. + Largest element of DIIS residual : 0.18558630E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.15162588E-07. + Largest element of DIIS residual : -0.11861679E-07. + Convergence information after 24 iterations: + Largest element of residual vector : 0.87995877E-08. + Largest element of DIIS residual : 0.87247678E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2116.50/ 73.65 seconds. +--executable xlambda finished with status 0 in 73.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.221584432115378 0.0000000000D+00 + + + calling reload -8900032113054 -8900032113209 -8900032082565 -8900032058540 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000099 + E(SCF)= -1713.221584432115378 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3617845539 -7112.0157256044 A1 A' (1) + 2 2 -31.9296530141 -868.8500299956 A1 A' (1) + 3 3 -27.4155155868 -746.0141057407 A1 A' (1) + 4 4 -27.4060814636 -745.7573901970 E A' (1) + 5 98 -27.4060814636 -745.7573901970 E A'' (2) + 6 5 -20.6703021360 -562.4675164160 A1 A' (1) + 7 99 -20.6660593481 -562.3520642886 A'' (2) + 8 6 -20.6660593481 -562.3520642886 A' (1) + 9 7 -20.6660590164 -562.3520552614 A' (1) + 10 8 -11.3994600909 -310.1950790856 A1 A' (1) + 11 100 -11.3963288313 -310.1098731801 A'' (2) + 12 9 -11.3963288313 -310.1098731801 A' (1) + 13 10 -11.3963287123 -310.1098699417 A' (1) + 14 11 -4.1185500494 -112.0714444470 A1 A' (1) + 15 12 -2.7075008312 -73.6748431733 A1 A' (1) + 16 101 -2.6962324748 -73.3682156081 E A'' (2) + 17 13 -2.6962324748 -73.3682156081 E A' (1) + 18 14 -1.5024234364 -40.8830201566 A1 A' (1) + 19 102 -1.5012712207 -40.8516667730 E A'' (2) + 20 15 -1.5012712207 -40.8516667730 E A' (1) + 21 16 -1.5010474424 -40.8455774576 A1 A' (1) + 22 17 -0.8402366202 -22.8640008192 A1 A' (1) + 23 103 -0.8065707651 -21.9479063281 E A'' (2) + 24 18 -0.8065707651 -21.9479063280 E A' (1) + 25 19 -0.8030196246 -21.8512748823 A1 A' (1) + 26 20 -0.7035633024 -19.1449307665 A1 A' (1) + 27 104 -0.6541078402 -17.7991792238 E A'' (2) + 28 21 -0.6541078402 -17.7991792237 E A' (1) + 29 22 -0.6403146880 -17.4238484719 E A' (1) + 30 105 -0.6403146880 -17.4238484718 E A'' (2) + 31 23 -0.6356015658 -17.2955978959 A1 A' (1) + 32 106 -0.6304521366 -17.1554748035 A2 A'' (2) + 33 107 -0.6303351086 -17.1522903114 E A'' (2) + 34 24 -0.6303351086 -17.1522903114 E A' (1) + 35 108 -0.6139209123 -16.7056373216 E A'' (2) + 36 25 -0.6139209123 -16.7056373215 E A' (1) + 37 26 -0.5975379711 -16.2598348269 A1 A' (1) + 38 27 -0.4929357761 -13.4134643941 E A' (1) + 39 109 -0.4929357761 -13.4134643941 E A'' (2) + 40 28 -0.3343393517 -9.0978362837 E A' (1) + 41 110 -0.3343393517 -9.0978362836 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0239166119 0.6508040953 A1 A' (1) + 43 30 0.0854623184 2.3255479114 A1 A' (1) + 44 111 0.1066281527 2.9014995446 E A'' (2) + 45 31 0.1066281527 2.9014995446 E A' (1) + 46 112 0.1134177408 3.0862536287 E A'' (2) + 47 32 0.1134177408 3.0862536287 E A' (1) + 48 33 0.1318494490 3.5878059074 A1 A' (1) + 49 113 0.1358050028 3.6954419984 A2 A'' (2) + 50 34 0.1548844272 4.2146195301 E A' (1) + 51 114 0.1548844272 4.2146195301 E A'' (2) + 52 115 0.1883328856 5.1247983576 E A'' (2) + 53 35 0.1883328856 5.1247983576 E A' (1) + 54 36 0.2496030868 6.7920452932 A1 A' (1) + 55 37 0.2999802367 8.1628772344 A1 A' (1) + 56 116 0.3633544753 9.8873779379 E A'' (2) + 57 38 0.3633544753 9.8873779381 E A' (1) + 58 117 0.3902248111 10.6185569459 E A'' (2) + 59 39 0.3902248111 10.6185569463 E A' (1) + 60 40 0.4029606002 10.9651153879 A1 A' (1) + 61 41 0.5122011664 13.9377023168 A1 A' (1) + 62 42 0.5349579867 14.5569468803 A1 A' (1) + 63 118 0.5374589873 14.6250025646 E A'' (2) + 64 43 0.5374589873 14.6250025651 E A' (1) + 65 119 0.6496092565 17.6767665383 E A'' (2) + 66 44 0.6496092565 17.6767665387 E A' (1) + 67 45 0.6768146677 18.4170634143 A1 A' (1) + 68 120 0.7240538833 19.7025078205 E A'' (2) + 69 46 0.7240538833 19.7025078205 E A' (1) + 70 121 0.7724203142 21.0186253146 A2 A'' (2) + 71 47 0.7836104124 21.3231233671 A1 A' (1) + 72 48 0.7921112711 21.5544434925 E A' (1) + 73 122 0.7921112711 21.5544434925 E A'' (2) + 74 49 0.8284587543 22.5435087945 A1 A' (1) + 75 123 0.8689380042 23.6450051823 E A'' (2) + 76 50 0.8689380042 23.6450051825 E A' (1) + 77 51 0.9053276050 24.6352165619 A1 A' (1) + 78 124 0.9235403172 25.1308096572 E A'' (2) + 79 52 0.9235403172 25.1308096575 E A' (1) + 80 53 0.9865923729 26.8465433179 A1 A' (1) + 81 125 1.0187998012 27.7229519989 E A'' (2) + 82 54 1.0187998012 27.7229519990 E A' (1) + 83 55 1.0197079229 27.7476632458 A1 A' (1) + 84 56 1.1657259751 31.7210164488 A1 A' (1) + 85 126 1.2271397220 33.3921694619 E A'' (2) + 86 57 1.2271397221 33.3921694621 E A' (1) + 87 58 1.2433581854 33.8334962864 E A' (1) + 88 127 1.2433581854 33.8334962864 E A'' (2) + 89 128 1.2729920599 34.6398750064 E A'' (2) + 90 59 1.2729920599 34.6398750065 E A' (1) + 91 129 1.2876096993 35.0376411960 A2 A'' (2) + 92 60 1.2886501006 35.0659519562 A1 A' (1) + 93 130 1.3153209241 35.7917019588 E A'' (2) + 94 61 1.3153209241 35.7917019589 E A' (1) + 95 131 1.3189535048 35.8905495059 A2 A'' (2) + 96 62 1.3333538119 36.2824017846 A1 A' (1) + 97 132 1.3370845308 36.3839198057 E A'' (2) + 98 63 1.3370845308 36.3839198058 E A' (1) + 99 64 1.4158180603 38.5263680635 E A' (1) + 100 133 1.4158180603 38.5263680635 E A'' (2) + 101 65 1.4327162439 38.9861910150 E A' (1) + 102 134 1.4327162439 38.9861910151 E A'' (2) + 103 135 1.4430576929 39.2675961499 A2 A'' (2) + 104 136 1.4814904272 40.3134040179 E A'' (2) + 105 66 1.4814904272 40.3134040181 E A' (1) + 106 67 1.5408991758 41.9299982548 A1 A' (1) + 107 137 1.5527019523 42.2511681311 E A'' (2) + 108 68 1.5527019524 42.2511681336 E A' (1) + 109 69 1.5810050450 43.0213344378 A1 A' (1) + 110 138 1.6862671860 45.8856629124 E A'' (2) + 111 70 1.6862671860 45.8856629125 E A' (1) + 112 71 1.7131394789 46.6168951777 A1 A' (1) + 113 72 1.7822659930 48.4979232568 A1 A' (1) + 114 73 1.7949123378 48.8420477932 E A' (1) + 115 139 1.7949123378 48.8420477933 E A'' (2) + 116 140 2.0902671695 56.8790613582 E A'' (2) + 117 74 2.0902671695 56.8790613582 E A' (1) + 118 75 2.1070554345 57.3358932742 A1 A' (1) + 119 76 2.1152422080 57.5586667071 A1 A' (1) + 120 77 2.1981215531 59.8139283421 E A' (1) + 121 141 2.1981215531 59.8139283421 E A'' (2) + 122 78 2.3194052964 63.1142267793 A1 A' (1) + 123 142 2.3991831659 65.2850929754 E A'' (2) + 124 79 2.3991831660 65.2850929758 E A' (1) + 125 80 2.8517296276 77.5995082496 A1 A' (1) + 126 143 2.9341421315 79.8420664910 E A'' (2) + 127 81 2.9341421315 79.8420664910 E A' (1) + 128 144 2.9343295341 79.8471659739 A2 A'' (2) + 129 145 2.9364161308 79.9039451585 E A'' (2) + 130 82 2.9364161308 79.9039451585 E A' (1) + 131 83 2.9392032644 79.9797869186 E A' (1) + 132 146 2.9392032644 79.9797869186 E A'' (2) + 133 84 2.9506340821 80.2908352822 A1 A' (1) + 134 85 3.0400753524 82.7246559801 A1 A' (1) + 135 86 3.0631951527 83.3537777298 E A' (1) + 136 147 3.0631951527 83.3537777298 E A'' (2) + 137 148 3.2288913128 87.8625994703 A2 A'' (2) + 138 149 3.2960909785 89.6911953382 E A'' (2) + 139 87 3.2960909785 89.6911953382 E A' (1) + 140 150 3.4782780958 94.6487588358 E A'' (2) + 141 88 3.4782780958 94.6487588359 E A' (1) + 142 89 3.4785883273 94.6572006656 A1 A' (1) + 143 90 3.5510872765 96.6299973673 E A' (1) + 144 151 3.5510872765 96.6299973673 E A'' (2) + 145 91 3.7285810340 101.4598480539 E A' (1) + 146 152 3.7285810340 101.4598480539 E A'' (2) + 147 92 3.8181517411 103.8971909078 A1 A' (1) + 148 93 3.8382626638 104.4444369352 A1 A' (1) + 149 94 3.8450573526 104.6293298173 E A' (1) + 150 153 3.8450573526 104.6293298173 E A'' (2) + 151 154 3.9364692087 107.1167728804 A2 A'' (2) + 152 95 4.1553302975 113.0722858795 E A' (1) + 153 155 4.1553302975 113.0722858796 E A'' (2) + 154 96 4.2742589336 116.3084985940 A1 A' (1) + 155 97 4.4983521516 122.4063850646 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.41/ 0.76 seconds. +--executable xvscf finished with status 0 in 0.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11932679 AO integrals were read. + 12753439 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7656901 AO integrals were read. + 8130863 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14806316 AO integrals were read. + 15824939 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3617846 1 79 1.4814904 1 + 2 -31.9296530 1 80 1.5408992 1 + 3 -27.4155156 1 81 1.5527020 1 + 4 -27.4060815 1 82 1.5810050 1 + 5 -20.6703021 1 83 1.6862672 1 + 6 -20.6660593 1 84 1.7131395 1 + 7 -20.6660590 1 85 1.7822660 1 + 8 -11.3994601 1 86 1.7949123 1 + 9 -11.3963288 1 87 2.0902672 1 + 10 -11.3963287 1 88 2.1070554 1 + 11 -4.1185500 1 89 2.1152422 1 + 12 -2.7075008 1 90 2.1981216 1 + 13 -2.6962325 1 91 2.3194053 1 + 14 -1.5024234 1 92 2.3991832 1 + 15 -1.5012712 1 93 2.8517296 1 + 16 -1.5010474 1 94 2.9341421 1 + 17 -0.8402366 1 95 2.9364161 1 + 18 -0.8065708 1 96 2.9392033 1 + 19 -0.8030196 1 97 2.9506341 1 + 20 -0.7035633 1 98 3.0400754 1 + 21 -0.6541078 1 99 3.0631952 1 + 22 -0.6403147 1 100 3.2960910 1 + 23 -0.6356016 1 101 3.4782781 1 + 24 -0.6303351 1 102 3.4785883 1 + 25 -0.6139209 1 103 3.5510873 1 + 26 -0.5975380 1 104 3.7285810 1 + 27 -0.4929358 1 105 3.8181517 1 + 28 -0.3343394 1 106 3.8382627 1 + 29 -27.4060815 2 107 3.8450574 1 + 30 -20.6660593 2 108 4.1553303 1 + 31 -11.3963288 2 109 4.2742589 1 + 32 -2.6962325 2 110 4.4983522 1 + 33 -1.5012712 2 111 0.1066282 2 + 34 -0.8065708 2 112 0.1134177 2 + 35 -0.6541078 2 113 0.1358050 2 + 36 -0.6403147 2 114 0.1548844 2 + 37 -0.6304521 2 115 0.1883329 2 + 38 -0.6303351 2 116 0.3633545 2 + 39 -0.6139209 2 117 0.3902248 2 + 40 -0.4929358 2 118 0.5374590 2 + 41 -0.3343394 2 119 0.6496093 2 + 42 0.0239166 1 120 0.7240539 2 + 43 0.0854623 1 121 0.7724203 2 + 44 0.1066282 1 122 0.7921113 2 + 45 0.1134177 1 123 0.8689380 2 + 46 0.1318494 1 124 0.9235403 2 + 47 0.1548844 1 125 1.0187998 2 + 48 0.1883329 1 126 1.2271397 2 + 49 0.2496031 1 127 1.2433582 2 + 50 0.2999802 1 128 1.2729921 2 + 51 0.3633545 1 129 1.2876097 2 + 52 0.3902248 1 130 1.3153209 2 + 53 0.4029606 1 131 1.3189535 2 + 54 0.5122012 1 132 1.3370845 2 + 55 0.5349580 1 133 1.4158181 2 + 56 0.5374590 1 134 1.4327162 2 + 57 0.6496093 1 135 1.4430577 2 + 58 0.6768147 1 136 1.4814904 2 + 59 0.7240539 1 137 1.5527020 2 + 60 0.7836104 1 138 1.6862672 2 + 61 0.7921113 1 139 1.7949123 2 + 62 0.8284588 1 140 2.0902672 2 + 63 0.8689380 1 141 2.1981216 2 + 64 0.9053276 1 142 2.3991832 2 + 65 0.9235403 1 143 2.9341421 2 + 66 0.9865924 1 144 2.9343295 2 + 67 1.0187998 1 145 2.9364161 2 + 68 1.0197079 1 146 2.9392033 2 + 69 1.1657260 1 147 3.0631952 2 + 70 1.2271397 1 148 3.2288913 2 + 71 1.2433582 1 149 3.2960910 2 + 72 1.2729921 1 150 3.4782781 2 + 73 1.2886501 1 151 3.5510873 2 + 74 1.3153209 1 152 3.7285810 2 + 75 1.3333538 1 153 3.8450574 2 + 76 1.3370845 1 154 3.9364692 2 + 77 1.4158181 1 155 4.1553303 2 + 78 1.4327162 1 +------------------------------------------------------------------------ + -261.36178455390092 -31.929653014099959 -27.415515586787119 -27.406081463575337 -20.670302135981622 -20.666059348110728 -20.666059016366535 -11.399460090867755 -11.396328831265915 -11.396328712258292 -4.1185500494254139 -2.7075008311883062 -2.6962324748293649 -1.5024234363828364 -1.5012712206692835 -1.5010474424310705 -0.84023662020707435 -0.80657076508806724 -0.80301962458500842 -0.70356330235311604 -0.65410784016768897 -0.64031468800132307 -0.63560156577181337 -0.63033510863016695 -0.61392091228809953 -0.59753797107385498 -0.49293577606464500 -0.33433935165898565 -27.406081463574534 -20.666059348111631 -11.396328831267285 -2.6962324748294888 -1.5012712206701542 -0.80657076508902337 -0.65410784016805923 -0.64031468800063007 -0.63045213656920507 -0.63033510863057673 -0.61392091228851919 -0.49293577606415878 -0.33433935165488843 2.3916611873639609E-002 8.5462318370750773E-002 0.10662815270873012 0.11341774077814555 0.13184944898344844 0.15488442715808645 0.18833288562774053 0.24960308681638568 0.29998023674302648 0.36335447532266602 0.39022481107187740 0.40296060022847302 0.51220116639734647 0.53495798674839723 0.53745898729463770 0.64960925649699452 0.67681466772831322 0.72405388329002440 0.78361041236523954 0.79211127106758472 0.82845875430625626 0.86893800417785616 0.90532760498508347 0.92354031723105023 0.98659237287977408 1.0187998012251174 1.0197079228914394 1.1657259751390323 1.2271397220521645 1.2433581853977569 1.2729920598767117 1.2886501006124556 1.3153209240703587 1.3333538119406603 1.3370845307981560 1.4158180603002160 1.4327162438583925 1.4814904272066287 1.5408991758485870 1.5527019524352554 1.5810050450365001 1.6862671859778726 1.7131394788878402 1.7822659930196976 1.7949123377986358 2.0902671695201724 2.1070554345364929 2.1152422080494842 2.1981215531333458 2.3194052963617189 2.3991831659615350 2.8517296275923707 2.9341421315242457 2.9364161308492589 2.9392032644180204 2.9506340821398660 3.0400753524380364 3.0631951527227375 3.2960909785340573 3.4782780957711696 3.4785883273243532 3.5510872764835533 3.7285810339897218 3.8181517411489674 3.8382626638232429 3.8450573526267018 4.1553302975224540 4.2742589336337060 4.4983521515701996 0.10662815270802066 0.11341774077758948 0.13580500278500007 0.15488442716005194 0.18833288562689962 0.36335447531607901 0.39022481105945817 0.53745898727765917 0.64960925648084522 0.72405388328964770 0.77242031416025381 0.79211127106771240 0.86893800416823941 0.92354031722024899 1.0187998012207597 1.2271397220438456 1.2433581853977760 1.2729920598761688 1.2876096992538413 1.3153209240654897 1.3189535048021437 1.3370845307956112 1.4158180603011346 1.4327162438588876 1.4430576929036860 1.4814904271969469 1.5527019523416674 1.6862671859733795 1.7949123378003227 2.0902671695200730 2.1981215531340594 2.3991831659450349 2.9341421315241347 2.9343295340843358 2.9364161308488037 2.9392032644184942 3.0631951527249677 3.2288913128267120 3.2960909785338011 3.4782780957694386 3.5510872764849308 3.7285810339899372 3.8450573526271064 3.9364692087057973 4.1553302975238537 + @CHECKOUT-I, Total execution time (CPU/WALL): 222.49/ 27.09 seconds. +--executable xvtran finished with status 0 in 27.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774767 + PPPH 15379118 + PPHH 5492400 + PHPH 2842950 + PHHH 2030760 + HHHH 189246 + + TOTAL 36709241 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.78/ 4.39 seconds. +--executable xintprc finished with status 0 in 4.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.48/ 2.52 seconds. +--executable xfillfc finished with status 0 in 2.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00105 2.00105 2.00065 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98359 1.98348 1.98348 1.98333 1.96530 1.96528 1.96528 + 1.96376 1.95336 1.94218 1.94218 1.94159 1.94159 1.93963 1.93837 + 1.93837 1.93399 1.93267 1.93267 1.91590 1.90735 1.90735 1.87566 + 1.87566 0.12264 0.12264 0.10299 0.10299 0.08571 0.07870 0.07229 + 0.06828 0.06828 0.02796 0.02648 0.02648 0.02437 0.02350 0.02350 + 0.02125 0.01709 0.01709 0.01238 0.01209 0.01209 0.01167 0.01150 + 0.00939 0.00939 0.00937 0.00875 0.00875 0.00828 0.00801 0.00801 + 0.00797 0.00789 0.00789 0.00772 0.00772 0.00696 0.00686 0.00658 + 0.00658 0.00588 0.00563 0.00563 0.00522 0.00522 0.00488 0.00485 + 0.00485 0.00467 0.00467 0.00445 0.00445 0.00445 0.00426 0.00380 + 0.00380 0.00355 0.00328 0.00328 0.00317 0.00317 0.00281 0.00268 + 0.00261 0.00261 0.00241 0.00241 0.00234 0.00234 0.00223 0.00223 + 0.00205 0.00205 0.00198 0.00194 0.00194 0.00171 0.00157 0.00139 + 0.00139 0.00135 0.00132 0.00132 0.00122 0.00122 0.00120 0.00116 + 0.00113 0.00113 0.00100 0.00098 0.00091 0.00090 0.00090 0.00071 + 0.00071 0.00062 0.00062 0.00050 0.00050 0.00050 0.00047 0.00042 + 0.00042 0.00037 0.00032 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 427.09/ 22.85 seconds. +--executable xdens finished with status 0 in 22.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.71/ 4.50 seconds. +--executable xanti finished with status 0 in 4.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 243.12/ 8.98 seconds. +--executable xbcktrn finished with status 0 in 9.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3763430231 + FE#1 y -0.0000000000 + C #2 x 1.3216889021 + C #2 y 0.0000000000 + C #3 x -0.2458694875 + C #3 y 1.4257407010 + C #3 z -2.4694553325 + C #4 x -0.1229347438 + C #4 y -1.4257407009 + O #5 x -1.6695399458 + O #5 y 0.0000000000 + O #6 x 0.2268748346 + O #6 y -1.6871024718 + O #6 z 2.9221471987 + O #7 x 0.1134374173 + O #7 y 1.6871024718 + + + FE#1 0.3763430231 -0.0000000000 0.0000000000 + C #2 1.3216889021 0.0000000000 0.0000000000 + C #3 1 -0.1229347438 0.7128703505 -1.2347276662 + C #3 2 -0.1229347438 0.7128703505 1.2347276662 + C #4 -0.1229347438 -1.4257407009 0.0000000000 + O #5 -1.6695399458 0.0000000000 0.0000000000 + O #6 1 0.1134374173 -0.8435512359 1.4610735994 + O #6 2 0.1134374173 -0.8435512359 -1.4610735994 + O #7 0.1134374173 1.6871024718 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -41.9449965606 + FE#1 y 0.0000000008 + C #2 x 4.8480406922 + C #2 y -0.0000000001 + C #3 x -2.6856921479 + C #3 y 2.9379907017 + C #3 z -5.0887491688 + C #4 x -1.3428460742 + C #4 y -2.9379907024 + O #5 x 57.1823164657 + O #5 y -0.0000000000 + O #6 x -10.7045482502 + O #6 y 54.6164641345 + O #6 z -94.5984908107 + O #7 x -5.3522741251 + O #7 y -54.6164641346 + + + FE#1 -41.9449965606 0.0000000008 0.0000000000 + C #2 4.8480406922 -0.0000000001 0.0000000000 + C #3 1 -1.3428460739 1.4689953508 -2.5443745844 + C #3 2 -1.3428460739 1.4689953508 2.5443745844 + C #4 -1.3428460742 -2.9379907024 0.0000000000 + O #5 57.1823164657 -0.0000000000 0.0000000000 + O #6 1 -5.3522741251 27.3082320673 -47.2992454053 + O #6 2 -5.3522741251 27.3082320673 47.2992454053 + O #7 -5.3522741251 -54.6164641346 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1145777818 + FE#1 y -0.0000000000 + C #2 x 0.7093959918 + C #2 y 0.0000000000 + C #3 x -0.1402127112 + C #3 y 0.7065425029 + C #3 z -1.2237675127 + C #4 x -0.0701063556 + C #4 y -0.7065425029 + O #5 x -0.7727860088 + O #5 y 0.0000000000 + O #6 x 0.1060875347 + O #6 y -0.7774457734 + O #6 z 1.3465755796 + O #7 x 0.0530437674 + O #7 y 0.7774457734 + + + FE#1 0.1145777818 -0.0000000000 0.0000000000 + C #2 0.7093959918 0.0000000000 0.0000000000 + C #3 1 -0.0701063556 0.3532712514 -0.6118837563 + C #3 2 -0.0701063556 0.3532712514 0.6118837563 + C #4 -0.0701063556 -0.7065425029 0.0000000000 + O #5 -0.7727860088 0.0000000000 0.0000000000 + O #6 1 0.0530437674 -0.3887228867 0.6732877898 + O #6 2 0.0530437674 -0.3887228867 -0.6732877898 + O #7 0.0530437674 0.7774457734 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.73580579 -4.41197901 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.28 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.5800077847 + FE#1 y -0.0000000007 + C #2 x 1.9796085396 + C #2 y 0.0000000000 + C #3 x -0.1924140828 + C #3 y 2.3437206315 + C #3 z -4.0594432113 + C #4 x -0.0962070411 + C #4 y -2.3437206309 + O #5 x -33.2692384145 + O #5 y 0.0000000000 + O #6 x 5.9988288094 + O #6 y -31.6305715668 + O #6 z 54.7857570260 + O #7 x 2.9994144047 + O #7 y 31.6305715669 + + + FE#1 22.5800077847 -0.0000000007 0.0000000000 + C #2 1.9796085396 0.0000000000 0.0000000000 + C #3 1 -0.0962070414 1.1718603158 -2.0297216056 + C #3 2 -0.0962070414 1.1718603158 2.0297216056 + C #4 -0.0962070411 -2.3437206309 0.0000000000 + O #5 -33.2692384145 0.0000000000 0.0000000000 + O #6 1 2.9994144047 -15.8152857834 27.3928785130 + O #6 2 2.9994144047 -15.8152857834 -27.3928785130 + O #7 2.9994144047 31.6305715669 0.0000000000 + + + Evaluation of 2e integral derivatives required 82.23 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0158301968 + FE#1 y -0.0000000000 + C #2 x -0.0129697932 + C #2 y -0.0000000000 + C #3 x 0.0150668150 + C #3 y -0.0065675851 + C #3 z 0.0113753911 + C #4 x 0.0075334075 + C #4 y 0.0065675851 + O #5 x 0.0161237965 + O #5 y 0.0000000000 + O #6 x -0.0066160194 + O #6 y 0.0059925302 + O #6 z -0.0103793668 + O #7 x -0.0033080097 + O #7 y -0.0059925302 + + + FE#1 -0.0158301968 -0.0000000000 0.0000000000 + C #2 -0.0129697932 -0.0000000000 0.0000000000 + C #3 1 0.0075334075 -0.0032837926 0.0056876956 + C #3 2 0.0075334075 -0.0032837926 -0.0056876956 + C #4 0.0075334075 0.0065675851 0.0000000000 + O #5 0.0161237965 0.0000000000 0.0000000000 + O #6 1 -0.0033080097 0.0029962651 -0.0051896834 + O #6 2 -0.0033080097 0.0029962651 0.0051896834 + O #7 -0.0033080097 -0.0059925302 0.0000000000 + + + Molecular gradient norm 0.376E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.37998733 -0.96583163 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 85.46/ 51.12 seconds. +--executable xvdint finished with status 0 in 51.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.015830196832911 -0.000000000000018 0.000000000000000 + -0.012969793163417 -0.000000000000012 0.000000000000000 + 0.007533407516289 -0.003283792567192 0.005687695568020 + 0.007533407516289 -0.003283792567192 -0.005687695568020 + 0.007533407516120 0.006567585134916 0.000000000000000 + 0.016123796533739 0.000000000000033 0.000000000000000 + -0.003308009695343 0.002996265122012 -0.005189683424288 + -0.003308009695343 0.002996265122012 0.005189683424288 + -0.003308009695282 -0.005992530243912 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .64202E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.354969370630593 -0.012969793163432 + [rFeCE] 3.485363783663710 -0.006752389317644 + [aCAxC] 1.595598279429935 -0.019260691068040 + [rFeCE] 3.485363783663710 -0.006752389317644 + [aCAxC] 1.595598279429935 -0.019260691068040 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.485363783663710 -0.006752389317644 + [aCAxC] 1.595598279429935 -0.019260691068040 + [dnC ] -2.094395102393196 -0.000000000000458 + [rFeOA] 5.561412681893238 0.016123796533723 + [aCAxC] 1.595598279429935 -0.019260691068040 + [d0 ] 0.000000000000000 -0.000000000000006 + [rFeOE] 5.678337588971555 0.006119539399360 + [aCAxO] 1.610638945161843 0.017413698187432 + [d0 ] 0.000000000000000 -0.000000000000006 + [rFeOE] 5.678337588971554 0.006119539399360 + [aCAxO] 1.610638945161843 0.017413698187432 + [d0 ] 0.000000000000000 -0.000000000000006 + [rFeOE] 5.678337588971554 0.006119539399360 + [aCAxO] 1.610638945161843 0.017413698187432 + [d0 ] -0.000000000000000 -0.000000000000006 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 0.955685 -0.019272 -0.128190 0.035787 0.024168 + rFeCE -0.019272 1.032182 -0.303681 0.032153 -0.028449 + aCAxC -0.128190 -0.303681 0.923078 0.102923 0.279637 + rFeOA 0.035787 0.032153 0.102923 0.956336 -0.029379 + rFeOE 0.024168 -0.028449 0.279637 -0.029379 1.022527 + aCAxO 0.094475 0.238060 -0.534791 -0.080364 -0.216863 + + aCAxO + rFeCA 0.094475 + rFeCE 0.238060 + aCAxC -0.534791 + rFeOA -0.080364 + rFeOE -0.216863 + aCAxO 0.672733 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.010106 0.325976 0.736141 0.500618 0.289667 + rFeCE 0.006168 0.496226 -0.423931 -0.161489 0.604023 + aCAxC 0.626523 0.445208 -0.116455 0.033306 -0.000000 + rFeOA -0.003761 -0.307026 -0.469343 0.797761 0.201353 + rFeOE -0.008250 -0.465042 0.192171 -0.291198 0.714637 + aCAxO 0.779260 -0.372506 0.087207 -0.031225 0.000000 + + 6 + rFeCA 0.131184 + rFeCE 0.427880 + aCAxC -0.628163 + rFeOA -0.092045 + rFeOE -0.388891 + aCAxO 0.495392 + The eigenvalues of the Hessian matrix: + 0.24856 0.57513 0.98175 0.99045 1.00000 1.76666 + Gradients along Hessian eigenvectors: + -0.00098 -0.04830 -0.00300 0.00295 -0.00000 0.02683 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.05680. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0129697932 0.0138562196 1.7753733255 1.7892295450 + rFeCE -0.0067523893 0.0105040992 1.8443750769 1.8548791761 + aCAxC -0.0192606911 1.4021943084 91.4210472097 92.8232415181 + rFeOA 0.0161237965 -0.0149279935 2.9429728372 2.9280448437 + rFeOE 0.0061195394 -0.0096925143 3.0048468331 2.9951543188 + aCAxO 0.0174136982 -1.1698587381 92.2828138772 91.1129551391 +-------------------------------------------------------------------------- + Minimum force: 0.006119539 / RMS force: 0.014056120 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0304362803 0.0392142472 0.0392142472 + Rotational constants (in MHz): + 912.4568562376 1175.6137194821 1175.6137194821 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.70027423 0.00000000 -0.00000000 + C 6 2.68087960 0.00000000 -0.00000000 + C 6 -0.87292326 1.75047958 -3.03191957 + C 6 -0.87292326 -3.50095917 0.00000000 + C 6 -0.87292326 1.75047958 3.03191957 + O 8 4.83292863 0.00000000 -0.00000000 + O 8 -0.81021172 2.82947680 -4.90079758 + O 8 -0.81021172 -5.65895360 0.00000000 + O 8 -0.81021172 2.82947680 4.90079758 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.78923 0.00000 + C [ 3] 1.85488 2.63986 0.00000 + C [ 4] 1.85488 2.63986 3.20885 0.00000 + C [ 5] 1.85488 2.63986 3.20885 3.20885 0.00000 + O [ 6] 2.92804 1.13882 3.54246 3.54246 3.54246 + O [ 7] 2.99515 3.51859 1.14244 4.23660 4.23660 + O [ 8] 2.99515 3.51859 4.23660 1.14244 4.23660 + O [ 9] 2.99515 3.51859 4.23660 4.23660 1.14244 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.22908 0.00000 + O [ 8] 4.22908 5.18678 0.00000 + O [ 9] 4.22908 5.18678 5.18678 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0304362803 0.0392142472 0.0392142472 + Rotational constants (in MHz): + 912.4568562376 1175.6137194821 1175.6137194821 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.83/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.700274234663469 0.000000000000000 -0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.680879596184607 0.000000000000000 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.872923261555858 1.750479582611206 -3.031919574694572 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.872923261555858 -3.500959165222412 0.000000000000001 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.7102726458 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.63/ 0.07 SECONDS. + @TWOEL-I, 11930992 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14804064 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7655153 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34390209. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 46.66/ 17.82 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 47.45/ 17.91 seconds. +--executable xvmol finished with status 0 in 17.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.327565977589529 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.235042751185119 0.1180898274D+00 + current occupation vector + 28 13 + 28 13 + 2 -1713.236266654688279 0.3793203550D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.237616639959015 0.1005283236D+00 + current occupation vector + 28 13 + 28 13 + 4 -1713.238177485777669 0.3676388288D-01 + current occupation vector + 28 13 + 28 13 + 5 -1713.238277152041974 0.1545067018D-01 + current occupation vector + 28 13 + 28 13 + 6 -1713.238298636597392 0.3365603267D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.238303651428396 0.2860961265D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.238304252087346 0.1189779844D-02 + current occupation vector + 28 13 + 28 13 + 9 -1713.238304540134777 0.8501568165D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.238304813207378 0.1600075249D-02 + current occupation vector + 28 13 + 28 13 + 11 -1713.238304889281608 0.9378826089D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.238304891632197 0.8301975707D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.238304895201054 0.9050326622D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.238304896225145 0.3793929050D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.238304896812679 0.3927052031D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.238304897036414 0.2303191552D-04 + current occupation vector + 28 13 + 28 13 + 17 -1713.238304897058242 0.1028699085D-04 + current occupation vector + 28 13 + 28 13 + 18 -1713.238304897056878 0.4398510090D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.238304897055059 0.2773063457D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.238304897049602 0.1503657187D-05 + current occupation vector + 28 13 + 28 13 + 21 -1713.238304897051876 0.1480303108D-05 + current occupation vector + 28 13 + 28 13 + 22 -1713.238304897065973 0.1210313210D-05 + current occupation vector + 28 13 + 28 13 + 23 -1713.238304897069156 0.2341019369D-06 + current occupation vector + 28 13 + 28 13 + 24 -1713.238304897086437 0.1010851722D-06 + current occupation vector + 28 13 + 28 13 + 25 -1713.238304897058697 0.6289406551D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.238304897044600 0.3794046016D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.238304897060516 0.2790267850D-07 + current occupation vector + 28 13 + 28 13 + 28 -1713.238304897049147 0.4635755779D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.238304897075977 0.4580814394D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.238304897049147 0.7675664548D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.238304897066882 0.4214798732D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.238304897059152 0.3311861896D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.238304897055514 0.6757647775D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.238304897065063 0.1425133345D-08 + current occupation vector + 28 13 + 28 13 + 35 -1713.238304897042781 0.6116223084D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.238304897055059 0.9163776404D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.238304897067337 0.4383693408D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.238304897060971 0.2192686033D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.238304897058697 0.2345368344D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000156 + E(SCF)= -1713.238304897056878 0.8205258695D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3501559766 -7111.6992959282 A1 A' (1) + 2 2 -31.9172868580 -868.5135297806 A1 A' (1) + 3 3 -27.4036514676 -745.6912666461 A1 A' (1) + 4 98 -27.3935910396 -745.4175084803 E A'' (2) + 5 4 -27.3935910396 -745.4175084803 E A' (1) + 6 5 -20.6712062961 -562.4921198642 A1 A' (1) + 7 99 -20.6639746428 -562.2953365742 A'' (2) + 8 6 -20.6639746428 -562.2953365742 A' (1) + 9 7 -20.6639742773 -562.2953266272 A' (1) + 10 8 -11.3891729604 -309.9151520345 A1 A' (1) + 11 100 -11.3878046425 -309.8779182120 A'' (2) + 12 9 -11.3878046425 -309.8779182120 A' (1) + 13 10 -11.3878042134 -309.8779065349 A' (1) + 14 11 -4.1067072910 -111.7491866063 A1 A' (1) + 15 12 -2.6957994420 -73.3564321854 A1 A' (1) + 16 13 -2.6843510434 -73.0449054222 E A' (1) + 17 101 -2.6843510434 -73.0449054222 E A'' (2) + 18 14 -1.5226808688 -41.4342529164 A1 A' (1) + 19 15 -1.5126754234 -41.1619909060 A1 A' (1) + 20 102 -1.5125357034 -41.1581889306 E A'' (2) + 21 16 -1.5125357034 -41.1581889305 E A' (1) + 22 17 -0.8334246300 -22.6786371415 A1 A' (1) + 23 103 -0.8050231340 -21.9057931452 E A'' (2) + 24 18 -0.8050231340 -21.9057931452 E A' (1) + 25 19 -0.8042533566 -21.8848464377 A1 A' (1) + 26 20 -0.7018508637 -19.0983329411 A1 A' (1) + 27 104 -0.6589007391 -17.9296006351 E A'' (2) + 28 21 -0.6589007391 -17.9296006351 E A' (1) + 29 22 -0.6448225734 -17.5465142706 E A' (1) + 30 105 -0.6448225734 -17.5465142706 E A'' (2) + 31 23 -0.6378821428 -17.3576555528 A1 A' (1) + 32 106 -0.6363357251 -17.3155753857 A2 A'' (2) + 33 107 -0.6311392777 -17.1741728643 E A'' (2) + 34 24 -0.6311392777 -17.1741728643 E A' (1) + 35 108 -0.6200939051 -16.8736129949 E A'' (2) + 36 25 -0.6200939051 -16.8736129948 E A' (1) + 37 26 -0.6005993959 -16.3431404322 A1 A' (1) + 38 109 -0.4839871848 -13.1699608459 E A'' (2) + 39 27 -0.4839871848 -13.1699608459 E A' (1) + 40 28 -0.3248766944 -8.8403442883 E A' (1) + 41 110 -0.3248766944 -8.8403442882 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0291595206 0.7934708955 A1 A' (1) + 43 30 0.0904256262 2.4606063825 A1 A' (1) + 44 111 0.1132427962 3.0814931446 E A'' (2) + 45 31 0.1132427962 3.0814931447 E A' (1) + 46 112 0.1186465934 3.2285379423 E A'' (2) + 47 32 0.1186465934 3.2285379423 E A' (1) + 48 33 0.1354422639 3.6855713706 A1 A' (1) + 49 113 0.1471409601 4.0039090782 A2 A'' (2) + 50 34 0.1600908525 4.3562935664 E A' (1) + 51 114 0.1600908525 4.3562935664 E A'' (2) + 52 115 0.2014094942 5.4806309665 E A'' (2) + 53 35 0.2014094942 5.4806309665 E A' (1) + 54 36 0.2624687818 7.1421386527 A1 A' (1) + 55 37 0.3072849594 8.3616488424 A1 A' (1) + 56 116 0.3673368508 9.9957438841 E A'' (2) + 57 38 0.3673368508 9.9957438842 E A' (1) + 58 39 0.3980010040 10.8301579147 A1 A' (1) + 59 117 0.4003413073 10.8938408033 E A'' (2) + 60 40 0.4003413073 10.8938408034 E A' (1) + 61 41 0.5254808704 14.2990614337 A1 A' (1) + 62 42 0.5396571889 14.6848186716 A1 A' (1) + 63 118 0.5410398394 14.7224425053 E A'' (2) + 64 43 0.5410398395 14.7224425062 E A' (1) + 65 119 0.6567664135 17.8715226819 E A'' (2) + 66 44 0.6567664135 17.8715226819 E A' (1) + 67 45 0.6698865853 18.2285407066 A1 A' (1) + 68 46 0.7178813533 19.5345447405 E A' (1) + 69 120 0.7178813533 19.5345447405 E A'' (2) + 70 121 0.7719277989 21.0052232942 A2 A'' (2) + 71 47 0.7792856095 21.2054394994 A1 A' (1) + 72 48 0.7992763462 21.7494150989 E A' (1) + 73 122 0.7992763462 21.7494150989 E A'' (2) + 74 49 0.8350820949 22.7237390555 A1 A' (1) + 75 123 0.8658355676 23.5605835916 E A'' (2) + 76 50 0.8658355676 23.5605835917 E A' (1) + 77 51 0.9266122369 25.2144008428 A1 A' (1) + 78 124 0.9300790655 25.3087380440 E A'' (2) + 79 52 0.9300790655 25.3087380446 E A' (1) + 80 53 0.9991364218 27.1878842419 A1 A' (1) + 81 54 1.0145985801 27.6086309602 A1 A' (1) + 82 125 1.0228353810 27.8327657073 E A'' (2) + 83 55 1.0228353810 27.8327657073 E A' (1) + 84 56 1.1894426573 32.3663801811 A1 A' (1) + 85 126 1.2285197783 33.4297227012 E A'' (2) + 86 57 1.2285197783 33.4297227015 E A' (1) + 87 58 1.2479625178 33.9587865403 E A' (1) + 88 127 1.2479625178 33.9587865403 E A'' (2) + 89 128 1.2869583345 35.0199166601 E A'' (2) + 90 59 1.2869583345 35.0199166602 E A' (1) + 91 129 1.2878060837 35.0429850897 A2 A'' (2) + 92 130 1.2984042326 35.3313753825 E A'' (2) + 93 60 1.2984042326 35.3313753827 E A' (1) + 94 61 1.3014191123 35.4134144288 A1 A' (1) + 95 131 1.3209958243 35.9461238450 A2 A'' (2) + 96 62 1.3347787932 36.3211774947 A1 A' (1) + 97 63 1.3697252688 37.2721194418 E A' (1) + 98 132 1.3697252688 37.2721194419 E A'' (2) + 99 133 1.4051748957 38.2367528306 E A'' (2) + 100 64 1.4051748957 38.2367528306 E A' (1) + 101 134 1.4426891983 39.2575689026 E A'' (2) + 102 65 1.4426891983 39.2575689027 E A' (1) + 103 135 1.4605502137 39.7435918388 A2 A'' (2) + 104 136 1.4859473045 40.4346818158 E A'' (2) + 105 66 1.4859473046 40.4346818165 E A' (1) + 106 67 1.5464969219 42.0823206676 A1 A' (1) + 107 137 1.5798508175 42.9899263099 E A'' (2) + 108 68 1.5798508175 42.9899263111 E A' (1) + 109 69 1.5921196919 43.3237793548 A1 A' (1) + 110 70 1.6786665810 45.6788399361 E A' (1) + 111 138 1.6786665810 45.6788399362 E A'' (2) + 112 71 1.6958200291 46.1456089893 A1 A' (1) + 113 72 1.7988846403 48.9501396398 E A' (1) + 114 139 1.7988846403 48.9501396400 E A'' (2) + 115 73 1.8119741310 49.3063227900 A1 A' (1) + 116 74 2.1063121258 57.3156668148 A1 A' (1) + 117 75 2.1204058224 57.6991757965 E A' (1) + 118 140 2.1204058224 57.6991757966 E A'' (2) + 119 76 2.1247423163 57.8171777955 A1 A' (1) + 120 141 2.1825615190 59.3905182872 E A'' (2) + 121 77 2.1825615190 59.3905182873 E A' (1) + 122 78 2.3129401507 62.9383012223 A1 A' (1) + 123 142 2.4084711069 65.5378306985 E A'' (2) + 124 79 2.4084711069 65.5378306986 E A' (1) + 125 80 2.8486286820 77.5151272297 A1 A' (1) + 126 143 2.9371599727 79.9241861246 E A'' (2) + 127 81 2.9371599727 79.9241861246 E A' (1) + 128 144 2.9375553678 79.9349453712 A2 A'' (2) + 129 82 2.9402637130 80.0086431909 E A' (1) + 130 145 2.9402637130 80.0086431909 E A'' (2) + 131 83 2.9434367138 80.0949849316 E A' (1) + 132 146 2.9434367138 80.0949849316 E A'' (2) + 133 84 2.9556799479 80.4281402690 A1 A' (1) + 134 85 3.0727613887 83.6140882458 E A' (1) + 135 147 3.0727613887 83.6140882460 E A'' (2) + 136 86 3.0826244632 83.8824761457 A1 A' (1) + 137 148 3.2453456515 88.3103447877 A2 A'' (2) + 138 87 3.3020755395 89.8540435224 E A' (1) + 139 149 3.3020755395 89.8540435224 E A'' (2) + 140 150 3.4939652933 95.0756291818 E A'' (2) + 141 88 3.4939652933 95.0756291819 E A' (1) + 142 89 3.4977234975 95.1778951176 A1 A' (1) + 143 90 3.5816194626 97.4608203887 E A' (1) + 144 151 3.5816194626 97.4608203887 E A'' (2) + 145 91 3.7446911707 101.8982271616 E A' (1) + 146 152 3.7446911707 101.8982271616 E A'' (2) + 147 92 3.8522487503 104.8250176964 A1 A' (1) + 148 93 3.8596793499 105.0272145923 E A' (1) + 149 153 3.8596793499 105.0272145924 E A'' (2) + 150 94 3.8724464756 105.3746257426 A1 A' (1) + 151 154 3.9383349558 107.1675424407 A2 A'' (2) + 152 95 4.1631830067 113.2859689592 E A' (1) + 153 155 4.1631830067 113.2859689594 E A'' (2) + 154 96 4.2945758508 116.8613500178 A1 A' (1) + 155 97 4.4802044696 121.9125615324 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 121.42/ 11.84 seconds. +--executable xvscf finished with status 0 in 11.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11930992 AO integrals were read. + 7477332 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7655153 AO integrals were read. + 5301343 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14804064 AO integrals were read. + 10289435 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5226809 1 70 2.1063121 1 + 2 -1.5126754 1 71 2.1204058 1 + 3 -1.5125357 1 72 2.1247423 1 + 4 -0.8334246 1 73 2.1825615 1 + 5 -0.8050231 1 74 2.3129402 1 + 6 -0.8042534 1 75 2.4084711 1 + 7 -0.7018509 1 76 2.8486287 1 + 8 -0.6589007 1 77 2.9371600 1 + 9 -0.6448226 1 78 2.9402637 1 + 10 -0.6378821 1 79 2.9434367 1 + 11 -0.6311393 1 80 2.9556799 1 + 12 -0.6200939 1 81 3.0727614 1 + 13 -0.6005994 1 82 3.0826245 1 + 14 -0.4839872 1 83 3.3020755 1 + 15 -0.3248767 1 84 3.4939653 1 + 16 -1.5125357 2 85 3.4977235 1 + 17 -0.8050231 2 86 3.5816195 1 + 18 -0.6589007 2 87 3.7446912 1 + 19 -0.6448226 2 88 3.8522488 1 + 20 -0.6363357 2 89 3.8596793 1 + 21 -0.6311393 2 90 3.8724465 1 + 22 -0.6200939 2 91 4.1631830 1 + 23 -0.4839872 2 92 4.2945759 1 + 24 -0.3248767 2 93 4.4802045 1 + 25 0.0291595 1 94 0.1132428 2 + 26 0.0904256 1 95 0.1186466 2 + 27 0.1132428 1 96 0.1471410 2 + 28 0.1186466 1 97 0.1600909 2 + 29 0.1354423 1 98 0.2014095 2 + 30 0.1600909 1 99 0.3673369 2 + 31 0.2014095 1 100 0.4003413 2 + 32 0.2624688 1 101 0.5410398 2 + 33 0.3072850 1 102 0.6567664 2 + 34 0.3673369 1 103 0.7178814 2 + 35 0.3980010 1 104 0.7719278 2 + 36 0.4003413 1 105 0.7992763 2 + 37 0.5254809 1 106 0.8658356 2 + 38 0.5396572 1 107 0.9300791 2 + 39 0.5410398 1 108 1.0228354 2 + 40 0.6567664 1 109 1.2285198 2 + 41 0.6698866 1 110 1.2479625 2 + 42 0.7178814 1 111 1.2869583 2 + 43 0.7792856 1 112 1.2878061 2 + 44 0.7992763 1 113 1.2984042 2 + 45 0.8350821 1 114 1.3209958 2 + 46 0.8658356 1 115 1.3697253 2 + 47 0.9266122 1 116 1.4051749 2 + 48 0.9300791 1 117 1.4426892 2 + 49 0.9991364 1 118 1.4605502 2 + 50 1.0145986 1 119 1.4859473 2 + 51 1.0228354 1 120 1.5798508 2 + 52 1.1894427 1 121 1.6786666 2 + 53 1.2285198 1 122 1.7988846 2 + 54 1.2479625 1 123 2.1204058 2 + 55 1.2869583 1 124 2.1825615 2 + 56 1.2984042 1 125 2.4084711 2 + 57 1.3014191 1 126 2.9371600 2 + 58 1.3347788 1 127 2.9375554 2 + 59 1.3697253 1 128 2.9402637 2 + 60 1.4051749 1 129 2.9434367 2 + 61 1.4426892 1 130 3.0727614 2 + 62 1.4859473 1 131 3.2453457 2 + 63 1.5464969 1 132 3.3020755 2 + 64 1.5798508 1 133 3.4939653 2 + 65 1.5921197 1 134 3.5816195 2 + 66 1.6786666 1 135 3.7446912 2 + 67 1.6958200 1 136 3.8596793 2 + 68 1.7988846 1 137 3.9383350 2 + 69 1.8119741 1 138 4.1631830 2 +------------------------------------------------------------------------ + -1.5226808687850641 -1.5126754234033464 -1.5125357033683640 -0.83342462998437417 -0.80502313400132575 -0.80425335661736397 -0.70185086367722016 -0.65890073913364744 -0.64482257343041638 -0.63788214284002764 -0.63113927770106759 -0.62009390506943263 -0.60059939592160150 -0.48398718478434932 -0.32487669437173139 -1.5125357033685602 -0.80502313400166536 -0.65890073913381542 -0.64482257343007077 -0.63633572505824265 -0.63113927770129896 -0.62009390506961770 -0.48398718478448477 -0.32487669437004091 2.9159520624592886E-002 9.0425626153978853E-002 0.11324279620064495 0.11864659340709893 0.13544226386509131 0.16009085250544278 0.20140949418058759 0.26246878182109168 0.30728495936897288 0.36733685080494188 0.39800100404575206 0.40034130728554718 0.52548087039735669 0.53965718889459147 0.54103983946026157 0.65676641349603149 0.66988658527945888 0.71788135330485114 0.77928560954556425 0.79927634619596455 0.83508209492677044 0.86583556761569713 0.92661223694958172 0.93007906553710196 0.99913642177938311 1.0145985801003454 1.0228353809951631 1.1894426573361654 1.2285197782877146 1.2479625177858802 1.2869583345110012 1.2984042326437586 1.3014191122984200 1.3347787931540851 1.3697252687931718 1.4051748956872112 1.4426891983261159 1.4859473045567302 1.5464969218565705 1.5798508175493613 1.5921196918922047 1.6786665809914190 1.6958200291012175 1.7988846403098115 1.8119741310171851 2.1063121257847621 2.1204058223846056 2.1247423163152259 2.1825615189881589 2.3129401507138931 2.4084711069345204 2.8486286819849020 2.9371599727126281 2.9402637129763720 2.9434367137559252 2.9556799478639806 3.0727613887440426 3.0826244631765900 3.3020755395462436 3.4939652932862133 3.4977234974981335 3.5816194625617279 3.7446911707412118 3.8522487502943150 3.8596793499414450 3.8724464755661629 4.1631830066838624 4.2945758508489149 4.4802044695891370 0.11324279619758357 0.11864659340677859 0.14714096006765517 0.16009085250629937 0.20140949418034601 0.36733685080256689 0.40034130728235828 0.54103983942546330 0.65676641349540266 0.71788135330605474 0.77192779894600394 0.79927634619694732 0.86583556761174962 0.93007906551395070 1.0228353809929098 1.2285197782772168 1.2479625177868845 1.2869583345083073 1.2878060837461582 1.2984042326371494 1.3209958243059798 1.3697252687975519 1.4051748956869929 1.4426891983237926 1.4605502136563582 1.4859473045315956 1.5798508175025203 1.6786665809934656 1.7988846403163996 2.1204058223888635 2.1825615189871743 2.4084711069314917 2.9371599727126116 2.9375553677716506 2.9402637129764306 2.9434367137559589 3.0727613887499703 3.2453456514708279 3.3020755395462991 3.4939652932825140 3.5816194625631455 3.7446911707414050 3.8596793499447157 3.9383349558304142 4.1631830066881657 + @CHECKOUT-I, Total execution time (CPU/WALL): 165.37/ 22.05 seconds. +--executable xvtran finished with status 0 in 22.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774698 + PPPH 8991713 + PPHH 1877883 + PHPH 988396 + PHHH 412545 + HHHH 22875 + + TOTAL 23068110 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.238304897057 a.u. + E2(AA) = -0.269957650614 a.u. + E2(AB) = -1.202950494664 a.u. + E2(TOT) = -1.742865795892 a.u. + Total MP2 energy = -1714.981170692949 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07739 [ 15 15 30 30]-0.07739 [ 24 15 97 30]-0.05366 +[ 15 24 30 97]-0.05366 [ 23 15 95 30]-0.04555 [ 15 23 30 95]-0.04555 +[ 24 14 97 28]-0.04555 [ 14 24 28 97]-0.04555 [ 23 23 95 95]-0.04530 +[ 14 14 28 28]-0.04530 [ 24 23 97 95]-0.04155 [ 23 24 95 97]-0.04155 +[ 15 14 30 28]-0.04155 [ 14 15 28 30]-0.04155 [ 23 14 95 28]-0.03767 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6803753930. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.60/ 3.05 seconds. +--executable xintprc finished with status 0 in 3.08 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.742865795892 a.u. + The total correlation energy is -1.410598295627 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10357307E+00. + Largest element of DIIS residual : -0.10357307E+00. + The total correlation energy is -1.708712927844 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.93635699E-01. + Largest element of DIIS residual : -0.21419192E-01. + The total correlation energy is -1.588096067061 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.38745720E-01. + Largest element of DIIS residual : -0.18119464E-01. + The total correlation energy is -1.591814500840 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.11217077E-01. + Largest element of DIIS residual : -0.79274493E-02. + The total correlation energy is -1.610378471265 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.41901158E-02. + Largest element of DIIS residual : -0.37930510E-02. + The total correlation energy is -1.611449408716 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.38539240E-02. + Largest element of DIIS residual : -0.26739280E-02. + The total correlation energy is -1.612466429750 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14540553E-02. + Largest element of DIIS residual : -0.90003508E-03. + The total correlation energy is -1.614276221090 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.84297222E-03. + Largest element of DIIS residual : 0.35216987E-03. + The total correlation energy is -1.613815736920 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.31739887E-03. + Largest element of DIIS residual : -0.15920164E-03. + The total correlation energy is -1.613727779616 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.14254791E-03. + Largest element of DIIS residual : 0.10961934E-03. + The total correlation energy is -1.613910220793 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.83291201E-04. + Largest element of DIIS residual : 0.80209182E-04. + The total correlation energy is -1.613805297954 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.48549541E-04. + Largest element of DIIS residual : 0.29962700E-04. + The total correlation energy is -1.613852189868 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.25676211E-04. + Largest element of DIIS residual : -0.20175598E-04. + The total correlation energy is -1.613869973139 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12795347E-04. + Largest element of DIIS residual : 0.11890244E-04. + The total correlation energy is -1.613856773541 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13129445E-04. + Largest element of DIIS residual : 0.93374604E-05. + The total correlation energy is -1.613855320715 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.11368682E-04. + Largest element of DIIS residual : 0.53735915E-05. + The total correlation energy is -1.613861972398 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.56919104E-05. + Largest element of DIIS residual : 0.55701140E-05. + The total correlation energy is -1.613854303137 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.29777387E-05. + Largest element of DIIS residual : -0.27407249E-05. + The total correlation energy is -1.613857151446 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32665206E-05. + Largest element of DIIS residual : -0.20105273E-05. + The total correlation energy is -1.613856418031 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.12744479E-05. + Largest element of DIIS residual : -0.12105181E-05. + The total correlation energy is -1.613855347051 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11186549E-05. + Largest element of DIIS residual : 0.68967424E-06. + The total correlation energy is -1.613855025714 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.46857545E-06. + Largest element of DIIS residual : 0.44989380E-06. + The total correlation energy is -1.613855303326 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.28514320E-06. + Largest element of DIIS residual : 0.21828109E-06. + The total correlation energy is -1.613854761741 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.17258447E-06. + Largest element of DIIS residual : -0.26477120E-06. + The total correlation energy is -1.613854971490 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.23066263E-06. + Largest element of DIIS residual : -0.10042806E-06. + The total correlation energy is -1.613854879395 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.62245611E-07. + Largest element of DIIS residual : 0.72036940E-07. + The total correlation energy is -1.613854820868 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.91111043E-07. + Largest element of DIIS residual : -0.59263406E-07. + The total correlation energy is -1.613854834147 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.46883222E-07. + Largest element of DIIS residual : -0.51157095E-07. + The total correlation energy is -1.613854871410 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.33963887E-07. + Largest element of DIIS residual : 0.30758383E-07. + The total correlation energy is -1.613854844331 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.34606983E-07. + Largest element of DIIS residual : -0.36092108E-07. + The total correlation energy is -1.613854871406 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.14843160E-07. + Largest element of DIIS residual : -0.12890053E-07. + The total correlation energy is -1.613854869780 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.14468737E-07. + Largest element of DIIS residual : 0.90029773E-08. + The total correlation energy is -1.613854871332 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.80093327E-08. + Largest element of DIIS residual : -0.35530947E-08. + Amplitude equations converged in 33iterations. + The total correlation energy is -1.613854876795 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 95 ]-0.11751 [ 14 28 ]-0.11751 [ 13 33 ]-0.08510 +[ 13 25 ]-0.06559 [ 13 32 ] 0.06245 [ 18 95 ] 0.05897 +[ 8 28 ] 0.05897 [ 14 27 ] 0.05445 [ 23 94 ] 0.05445 +[ 13 35 ]-0.04961 [ 20 96 ] 0.04803 [ 13 29 ]-0.04462 +[ 13 37 ]-0.04224 [ 10 32 ] 0.04019 [ 9 30 ] 0.03893 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.2995050702. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05825 [ 15 15 30 30]-0.05825 [ 23 23 95 95]-0.04446 +[ 14 14 28 28]-0.04446 [ 23 14 95 28]-0.03054 [ 14 23 28 95]-0.03054 +[ 23 15 95 30]-0.03049 [ 15 23 30 95]-0.03049 [ 24 14 97 28]-0.03049 +[ 14 24 28 97]-0.03049 [ 18 18 98 98]-0.02965 [ 8 8 31 31]-0.02965 +[ 24 15 97 30]-0.02818 [ 15 24 30 97]-0.02818 [ 20 20 96 96]-0.02802 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6756219054. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.742865795892 -1714.981170692949 DIIS + 1 -1.410598295627 -1714.648903192684 DIIS + 2 -1.708712927844 -1714.947017824901 DIIS + 3 -1.588096067061 -1714.826400964117 DIIS + 4 -1.591814500840 -1714.830119397896 DIIS + 5 -1.610378471265 -1714.848683368322 DIIS + 6 -1.611449408716 -1714.849754305773 DIIS + 7 -1.612466429750 -1714.850771326807 DIIS + 8 -1.614276221090 -1714.852581118147 DIIS + 9 -1.613815736920 -1714.852120633977 DIIS + 10 -1.613727779616 -1714.852032676673 DIIS + 11 -1.613910220793 -1714.852215117850 DIIS + 12 -1.613805297954 -1714.852110195011 DIIS + 13 -1.613852189868 -1714.852157086925 DIIS + 14 -1.613869973139 -1714.852174870196 DIIS + 15 -1.613856773541 -1714.852161670598 DIIS + 16 -1.613855320715 -1714.852160217772 DIIS + 17 -1.613861972398 -1714.852166869455 DIIS + 18 -1.613854303137 -1714.852159200193 DIIS + 19 -1.613857151446 -1714.852162048503 DIIS + 20 -1.613856418031 -1714.852161315088 DIIS + 21 -1.613855347051 -1714.852160244108 DIIS + 22 -1.613855025714 -1714.852159922771 DIIS + 23 -1.613855303326 -1714.852160200383 DIIS + 24 -1.613854761741 -1714.852159658798 DIIS + 25 -1.613854971490 -1714.852159868547 DIIS + 26 -1.613854879395 -1714.852159776452 DIIS + 27 -1.613854820868 -1714.852159717925 DIIS + 28 -1.613854834147 -1714.852159731204 DIIS + 29 -1.613854871410 -1714.852159768467 DIIS + 30 -1.613854844331 -1714.852159741388 DIIS + 31 -1.613854871406 -1714.852159768463 DIIS + 32 -1.613854869780 -1714.852159766837 DIIS + 33 -1.613854876795 -1714.852159773852 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852159773852 + E(CCSD + T(CCSD)) = -1714.978492593259 + E(CCSD(T)) = -1714.946212631049 + @CHECKOUT-I, Total execution time (CPU/WALL): 27308.71/ 875.07 seconds. +--executable xvcc finished with status 0 in 875.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.69589566E-01. + Largest element of DIIS residual : 0.69589566E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.65808897E-01. + Largest element of DIIS residual : -0.73689965E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.70026202E-02. + Largest element of DIIS residual : 0.22717099E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.16126549E-02. + Largest element of DIIS residual : -0.14862327E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.79317388E-03. + Largest element of DIIS residual : 0.62909736E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45155372E-03. + Largest element of DIIS residual : -0.39050524E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.21951070E-03. + Largest element of DIIS residual : 0.14095994E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.84946065E-04. + Largest element of DIIS residual : 0.11449352E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.52158224E-04. + Largest element of DIIS residual : 0.49902179E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.30834169E-04. + Largest element of DIIS residual : 0.26012288E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.20573905E-04. + Largest element of DIIS residual : 0.16635867E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.83037935E-05. + Largest element of DIIS residual : -0.72232759E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.81156968E-05. + Largest element of DIIS residual : -0.49286501E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.41555561E-05. + Largest element of DIIS residual : -0.44432023E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.22893084E-05. + Largest element of DIIS residual : -0.17569546E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.15883425E-05. + Largest element of DIIS residual : -0.94504727E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.69521566E-06. + Largest element of DIIS residual : -0.51379215E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.41156022E-06. + Largest element of DIIS residual : -0.37963404E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.29801484E-06. + Largest element of DIIS residual : -0.22689890E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.24346561E-06. + Largest element of DIIS residual : 0.15940407E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.81199306E-07. + Largest element of DIIS residual : -0.58529476E-07. + Convergence information after 22 iterations: + Largest element of residual vector : -0.46871164E-07. + Largest element of DIIS residual : -0.30811208E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.25609869E-07. + Largest element of DIIS residual : -0.19648785E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.15639460E-07. + Largest element of DIIS residual : -0.15235985E-07. + Convergence information after 25 iterations: + Largest element of residual vector : -0.11702571E-07. + Largest element of DIIS residual : -0.94245592E-08. + Amplitude equations converged in 25 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2160.65/ 75.40 seconds. +--executable xlambda finished with status 0 in 75.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.238304897056878 0.0000000000D+00 + + + calling reload -8891339067806 -8891339067961 -8891339037317 -8891339013292 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000156 + E(SCF)= -1713.238304897056878 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3501559766 -7111.6992959282 A1 A' (1) + 2 2 -31.9172868580 -868.5135297806 A1 A' (1) + 3 3 -27.4036514676 -745.6912666461 A1 A' (1) + 4 98 -27.3935910396 -745.4175084803 E A'' (2) + 5 4 -27.3935910396 -745.4175084803 E A' (1) + 6 5 -20.6712062961 -562.4921198642 A1 A' (1) + 7 99 -20.6639746428 -562.2953365742 A'' (2) + 8 6 -20.6639746428 -562.2953365742 A' (1) + 9 7 -20.6639742773 -562.2953266272 A' (1) + 10 8 -11.3891729604 -309.9151520345 A1 A' (1) + 11 100 -11.3878046425 -309.8779182120 A'' (2) + 12 9 -11.3878046425 -309.8779182120 A' (1) + 13 10 -11.3878042134 -309.8779065349 A' (1) + 14 11 -4.1067072910 -111.7491866063 A1 A' (1) + 15 12 -2.6957994420 -73.3564321854 A1 A' (1) + 16 13 -2.6843510434 -73.0449054222 E A' (1) + 17 101 -2.6843510434 -73.0449054222 E A'' (2) + 18 14 -1.5226808688 -41.4342529164 A1 A' (1) + 19 15 -1.5126754234 -41.1619909060 A1 A' (1) + 20 102 -1.5125357034 -41.1581889306 E A'' (2) + 21 16 -1.5125357034 -41.1581889305 E A' (1) + 22 17 -0.8334246300 -22.6786371415 A1 A' (1) + 23 103 -0.8050231340 -21.9057931452 E A'' (2) + 24 18 -0.8050231340 -21.9057931452 E A' (1) + 25 19 -0.8042533566 -21.8848464377 A1 A' (1) + 26 20 -0.7018508637 -19.0983329411 A1 A' (1) + 27 104 -0.6589007391 -17.9296006351 E A'' (2) + 28 21 -0.6589007391 -17.9296006351 E A' (1) + 29 22 -0.6448225734 -17.5465142706 E A' (1) + 30 105 -0.6448225734 -17.5465142706 E A'' (2) + 31 23 -0.6378821428 -17.3576555528 A1 A' (1) + 32 106 -0.6363357251 -17.3155753857 A2 A'' (2) + 33 107 -0.6311392777 -17.1741728643 E A'' (2) + 34 24 -0.6311392777 -17.1741728643 E A' (1) + 35 108 -0.6200939051 -16.8736129949 E A'' (2) + 36 25 -0.6200939051 -16.8736129948 E A' (1) + 37 26 -0.6005993959 -16.3431404322 A1 A' (1) + 38 109 -0.4839871848 -13.1699608459 E A'' (2) + 39 27 -0.4839871848 -13.1699608459 E A' (1) + 40 28 -0.3248766944 -8.8403442883 E A' (1) + 41 110 -0.3248766944 -8.8403442882 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0291595206 0.7934708955 A1 A' (1) + 43 30 0.0904256262 2.4606063825 A1 A' (1) + 44 111 0.1132427962 3.0814931446 E A'' (2) + 45 31 0.1132427962 3.0814931447 E A' (1) + 46 112 0.1186465934 3.2285379423 E A'' (2) + 47 32 0.1186465934 3.2285379423 E A' (1) + 48 33 0.1354422639 3.6855713706 A1 A' (1) + 49 113 0.1471409601 4.0039090782 A2 A'' (2) + 50 34 0.1600908525 4.3562935664 E A' (1) + 51 114 0.1600908525 4.3562935664 E A'' (2) + 52 115 0.2014094942 5.4806309665 E A'' (2) + 53 35 0.2014094942 5.4806309665 E A' (1) + 54 36 0.2624687818 7.1421386527 A1 A' (1) + 55 37 0.3072849594 8.3616488424 A1 A' (1) + 56 116 0.3673368508 9.9957438841 E A'' (2) + 57 38 0.3673368508 9.9957438842 E A' (1) + 58 39 0.3980010040 10.8301579147 A1 A' (1) + 59 117 0.4003413073 10.8938408033 E A'' (2) + 60 40 0.4003413073 10.8938408034 E A' (1) + 61 41 0.5254808704 14.2990614337 A1 A' (1) + 62 42 0.5396571889 14.6848186716 A1 A' (1) + 63 118 0.5410398394 14.7224425053 E A'' (2) + 64 43 0.5410398395 14.7224425062 E A' (1) + 65 119 0.6567664135 17.8715226819 E A'' (2) + 66 44 0.6567664135 17.8715226819 E A' (1) + 67 45 0.6698865853 18.2285407066 A1 A' (1) + 68 46 0.7178813533 19.5345447405 E A' (1) + 69 120 0.7178813533 19.5345447405 E A'' (2) + 70 121 0.7719277989 21.0052232942 A2 A'' (2) + 71 47 0.7792856095 21.2054394994 A1 A' (1) + 72 48 0.7992763462 21.7494150989 E A' (1) + 73 122 0.7992763462 21.7494150989 E A'' (2) + 74 49 0.8350820949 22.7237390555 A1 A' (1) + 75 123 0.8658355676 23.5605835916 E A'' (2) + 76 50 0.8658355676 23.5605835917 E A' (1) + 77 51 0.9266122369 25.2144008428 A1 A' (1) + 78 124 0.9300790655 25.3087380440 E A'' (2) + 79 52 0.9300790655 25.3087380446 E A' (1) + 80 53 0.9991364218 27.1878842419 A1 A' (1) + 81 54 1.0145985801 27.6086309602 A1 A' (1) + 82 125 1.0228353810 27.8327657073 E A'' (2) + 83 55 1.0228353810 27.8327657073 E A' (1) + 84 56 1.1894426573 32.3663801811 A1 A' (1) + 85 126 1.2285197783 33.4297227012 E A'' (2) + 86 57 1.2285197783 33.4297227015 E A' (1) + 87 58 1.2479625178 33.9587865403 E A' (1) + 88 127 1.2479625178 33.9587865403 E A'' (2) + 89 128 1.2869583345 35.0199166601 E A'' (2) + 90 59 1.2869583345 35.0199166602 E A' (1) + 91 129 1.2878060837 35.0429850897 A2 A'' (2) + 92 130 1.2984042326 35.3313753825 E A'' (2) + 93 60 1.2984042326 35.3313753827 E A' (1) + 94 61 1.3014191123 35.4134144288 A1 A' (1) + 95 131 1.3209958243 35.9461238450 A2 A'' (2) + 96 62 1.3347787932 36.3211774947 A1 A' (1) + 97 63 1.3697252688 37.2721194418 E A' (1) + 98 132 1.3697252688 37.2721194419 E A'' (2) + 99 133 1.4051748957 38.2367528306 E A'' (2) + 100 64 1.4051748957 38.2367528306 E A' (1) + 101 134 1.4426891983 39.2575689026 E A'' (2) + 102 65 1.4426891983 39.2575689027 E A' (1) + 103 135 1.4605502137 39.7435918388 A2 A'' (2) + 104 136 1.4859473045 40.4346818158 E A'' (2) + 105 66 1.4859473046 40.4346818165 E A' (1) + 106 67 1.5464969219 42.0823206676 A1 A' (1) + 107 137 1.5798508175 42.9899263099 E A'' (2) + 108 68 1.5798508175 42.9899263111 E A' (1) + 109 69 1.5921196919 43.3237793548 A1 A' (1) + 110 70 1.6786665810 45.6788399361 E A' (1) + 111 138 1.6786665810 45.6788399362 E A'' (2) + 112 71 1.6958200291 46.1456089893 A1 A' (1) + 113 72 1.7988846403 48.9501396398 E A' (1) + 114 139 1.7988846403 48.9501396400 E A'' (2) + 115 73 1.8119741310 49.3063227900 A1 A' (1) + 116 74 2.1063121258 57.3156668148 A1 A' (1) + 117 75 2.1204058224 57.6991757965 E A' (1) + 118 140 2.1204058224 57.6991757966 E A'' (2) + 119 76 2.1247423163 57.8171777955 A1 A' (1) + 120 141 2.1825615190 59.3905182872 E A'' (2) + 121 77 2.1825615190 59.3905182873 E A' (1) + 122 78 2.3129401507 62.9383012223 A1 A' (1) + 123 142 2.4084711069 65.5378306985 E A'' (2) + 124 79 2.4084711069 65.5378306986 E A' (1) + 125 80 2.8486286820 77.5151272297 A1 A' (1) + 126 143 2.9371599727 79.9241861246 E A'' (2) + 127 81 2.9371599727 79.9241861246 E A' (1) + 128 144 2.9375553678 79.9349453712 A2 A'' (2) + 129 82 2.9402637130 80.0086431909 E A' (1) + 130 145 2.9402637130 80.0086431909 E A'' (2) + 131 83 2.9434367138 80.0949849316 E A' (1) + 132 146 2.9434367138 80.0949849316 E A'' (2) + 133 84 2.9556799479 80.4281402690 A1 A' (1) + 134 85 3.0727613887 83.6140882458 E A' (1) + 135 147 3.0727613887 83.6140882460 E A'' (2) + 136 86 3.0826244632 83.8824761457 A1 A' (1) + 137 148 3.2453456515 88.3103447877 A2 A'' (2) + 138 87 3.3020755395 89.8540435224 E A' (1) + 139 149 3.3020755395 89.8540435224 E A'' (2) + 140 150 3.4939652933 95.0756291818 E A'' (2) + 141 88 3.4939652933 95.0756291819 E A' (1) + 142 89 3.4977234975 95.1778951176 A1 A' (1) + 143 90 3.5816194626 97.4608203887 E A' (1) + 144 151 3.5816194626 97.4608203887 E A'' (2) + 145 91 3.7446911707 101.8982271616 E A' (1) + 146 152 3.7446911707 101.8982271616 E A'' (2) + 147 92 3.8522487503 104.8250176964 A1 A' (1) + 148 93 3.8596793499 105.0272145923 E A' (1) + 149 153 3.8596793499 105.0272145924 E A'' (2) + 150 94 3.8724464756 105.3746257426 A1 A' (1) + 151 154 3.9383349558 107.1675424407 A2 A'' (2) + 152 95 4.1631830067 113.2859689592 E A' (1) + 153 155 4.1631830067 113.2859689594 E A'' (2) + 154 96 4.2945758508 116.8613500178 A1 A' (1) + 155 97 4.4802044696 121.9125615324 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.85/ 0.76 seconds. +--executable xvscf finished with status 0 in 0.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11930992 AO integrals were read. + 12750559 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7655153 AO integrals were read. + 8130205 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14804064 AO integrals were read. + 15823103 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3501560 1 79 1.4859473 1 + 2 -31.9172869 1 80 1.5464969 1 + 3 -27.4036515 1 81 1.5798508 1 + 4 -27.3935910 1 82 1.5921197 1 + 5 -20.6712063 1 83 1.6786666 1 + 6 -20.6639746 1 84 1.6958200 1 + 7 -20.6639743 1 85 1.7988846 1 + 8 -11.3891730 1 86 1.8119741 1 + 9 -11.3878046 1 87 2.1063121 1 + 10 -11.3878042 1 88 2.1204058 1 + 11 -4.1067073 1 89 2.1247423 1 + 12 -2.6957994 1 90 2.1825615 1 + 13 -2.6843510 1 91 2.3129402 1 + 14 -1.5226809 1 92 2.4084711 1 + 15 -1.5126754 1 93 2.8486287 1 + 16 -1.5125357 1 94 2.9371600 1 + 17 -0.8334246 1 95 2.9402637 1 + 18 -0.8050231 1 96 2.9434367 1 + 19 -0.8042534 1 97 2.9556799 1 + 20 -0.7018509 1 98 3.0727614 1 + 21 -0.6589007 1 99 3.0826245 1 + 22 -0.6448226 1 100 3.3020755 1 + 23 -0.6378821 1 101 3.4939653 1 + 24 -0.6311393 1 102 3.4977235 1 + 25 -0.6200939 1 103 3.5816195 1 + 26 -0.6005994 1 104 3.7446912 1 + 27 -0.4839872 1 105 3.8522488 1 + 28 -0.3248767 1 106 3.8596793 1 + 29 -27.3935910 2 107 3.8724465 1 + 30 -20.6639746 2 108 4.1631830 1 + 31 -11.3878046 2 109 4.2945759 1 + 32 -2.6843510 2 110 4.4802045 1 + 33 -1.5125357 2 111 0.1132428 2 + 34 -0.8050231 2 112 0.1186466 2 + 35 -0.6589007 2 113 0.1471410 2 + 36 -0.6448226 2 114 0.1600909 2 + 37 -0.6363357 2 115 0.2014095 2 + 38 -0.6311393 2 116 0.3673369 2 + 39 -0.6200939 2 117 0.4003413 2 + 40 -0.4839872 2 118 0.5410398 2 + 41 -0.3248767 2 119 0.6567664 2 + 42 0.0291595 1 120 0.7178814 2 + 43 0.0904256 1 121 0.7719278 2 + 44 0.1132428 1 122 0.7992763 2 + 45 0.1186466 1 123 0.8658356 2 + 46 0.1354423 1 124 0.9300791 2 + 47 0.1600909 1 125 1.0228354 2 + 48 0.2014095 1 126 1.2285198 2 + 49 0.2624688 1 127 1.2479625 2 + 50 0.3072850 1 128 1.2869583 2 + 51 0.3673369 1 129 1.2878061 2 + 52 0.3980010 1 130 1.2984042 2 + 53 0.4003413 1 131 1.3209958 2 + 54 0.5254809 1 132 1.3697253 2 + 55 0.5396572 1 133 1.4051749 2 + 56 0.5410398 1 134 1.4426892 2 + 57 0.6567664 1 135 1.4605502 2 + 58 0.6698866 1 136 1.4859473 2 + 59 0.7178814 1 137 1.5798508 2 + 60 0.7792856 1 138 1.6786666 2 + 61 0.7992763 1 139 1.7988846 2 + 62 0.8350821 1 140 2.1204058 2 + 63 0.8658356 1 141 2.1825615 2 + 64 0.9266122 1 142 2.4084711 2 + 65 0.9300791 1 143 2.9371600 2 + 66 0.9991364 1 144 2.9375554 2 + 67 1.0145986 1 145 2.9402637 2 + 68 1.0228354 1 146 2.9434367 2 + 69 1.1894427 1 147 3.0727614 2 + 70 1.2285198 1 148 3.2453457 2 + 71 1.2479625 1 149 3.3020755 2 + 72 1.2869583 1 150 3.4939653 2 + 73 1.2984042 1 151 3.5816195 2 + 74 1.3014191 1 152 3.7446912 2 + 75 1.3347788 1 153 3.8596793 2 + 76 1.3697253 1 154 3.9383350 2 + 77 1.4051749 1 155 4.1631830 2 + 78 1.4426892 1 +------------------------------------------------------------------------ + -261.35015597656843 -31.917286857990490 -27.403651467646174 -27.393591039561162 -20.671206296119923 -20.663974642839424 -20.663974277296369 -11.389172960406814 -11.387804642522404 -11.387804213398566 -4.1067072909740849 -2.6957994419847440 -2.6843510434005222 -1.5226808687850641 -1.5126754234033464 -1.5125357033683640 -0.83342462998437417 -0.80502313400132575 -0.80425335661736397 -0.70185086367722016 -0.65890073913364744 -0.64482257343041638 -0.63788214284002764 -0.63113927770106759 -0.62009390506943263 -0.60059939592160150 -0.48398718478434932 -0.32487669437173139 -27.393591039561482 -20.663974642839960 -11.387804642523154 -2.6843510434004054 -1.5125357033685602 -0.80502313400166536 -0.65890073913381542 -0.64482257343007077 -0.63633572505824265 -0.63113927770129896 -0.62009390506961770 -0.48398718478448477 -0.32487669437004091 2.9159520624592886E-002 9.0425626153978853E-002 0.11324279620064495 0.11864659340709893 0.13544226386509131 0.16009085250544278 0.20140949418058759 0.26246878182109168 0.30728495936897288 0.36733685080494188 0.39800100404575206 0.40034130728554718 0.52548087039735669 0.53965718889459147 0.54103983946026157 0.65676641349603149 0.66988658527945888 0.71788135330485114 0.77928560954556425 0.79927634619596455 0.83508209492677044 0.86583556761569713 0.92661223694958172 0.93007906553710196 0.99913642177938311 1.0145985801003454 1.0228353809951631 1.1894426573361654 1.2285197782877146 1.2479625177858802 1.2869583345110012 1.2984042326437586 1.3014191122984200 1.3347787931540851 1.3697252687931718 1.4051748956872112 1.4426891983261159 1.4859473045567302 1.5464969218565705 1.5798508175493613 1.5921196918922047 1.6786665809914190 1.6958200291012175 1.7988846403098115 1.8119741310171851 2.1063121257847621 2.1204058223846056 2.1247423163152259 2.1825615189881589 2.3129401507138931 2.4084711069345204 2.8486286819849020 2.9371599727126281 2.9402637129763720 2.9434367137559252 2.9556799478639806 3.0727613887440426 3.0826244631765900 3.3020755395462436 3.4939652932862133 3.4977234974981335 3.5816194625617279 3.7446911707412118 3.8522487502943150 3.8596793499414450 3.8724464755661629 4.1631830066838624 4.2945758508489149 4.4802044695891370 0.11324279619758357 0.11864659340677859 0.14714096006765517 0.16009085250629937 0.20140949418034601 0.36733685080256689 0.40034130728235828 0.54103983942546330 0.65676641349540266 0.71788135330605474 0.77192779894600394 0.79927634619694732 0.86583556761174962 0.93007906551395070 1.0228353809929098 1.2285197782772168 1.2479625177868845 1.2869583345083073 1.2878060837461582 1.2984042326371494 1.3209958243059798 1.3697252687975519 1.4051748956869929 1.4426891983237926 1.4605502136563582 1.4859473045315956 1.5798508175025203 1.6786665809934656 1.7988846403163996 2.1204058223888635 2.1825615189871743 2.4084711069314917 2.9371599727126116 2.9375553677716506 2.9402637129764306 2.9434367137559589 3.0727613887499703 3.2453456514708279 3.3020755395462991 3.4939652932825140 3.5816194625631455 3.7446911707414050 3.8596793499447157 3.9383349558304142 4.1631830066881657 + @CHECKOUT-I, Total execution time (CPU/WALL): 226.40/ 26.88 seconds. +--executable xvtran finished with status 0 in 26.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774698 + PPPH 15378532 + PPHH 5491306 + PHPH 2842394 + PHHH 2028471 + HHHH 188466 + + TOTAL 36703867 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.55/ 4.17 seconds. +--executable xintprc finished with status 0 in 4.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00102 2.00102 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98385 1.98372 1.98372 1.98366 1.96633 1.96633 1.96631 + 1.96548 1.95376 1.94352 1.94352 1.94289 1.94289 1.94097 1.93943 + 1.93943 1.93576 1.93489 1.93489 1.91820 1.90852 1.90852 1.87604 + 1.87604 0.12160 0.12160 0.10008 0.10008 0.08532 0.07591 0.06791 + 0.06583 0.06583 0.02666 0.02513 0.02513 0.02353 0.02353 0.02288 + 0.02133 0.01715 0.01715 0.01255 0.01216 0.01216 0.01176 0.01159 + 0.00922 0.00922 0.00913 0.00862 0.00862 0.00826 0.00799 0.00799 + 0.00786 0.00786 0.00782 0.00765 0.00765 0.00700 0.00687 0.00660 + 0.00660 0.00589 0.00567 0.00567 0.00520 0.00520 0.00493 0.00487 + 0.00487 0.00477 0.00477 0.00451 0.00442 0.00442 0.00428 0.00380 + 0.00380 0.00351 0.00329 0.00329 0.00311 0.00311 0.00282 0.00266 + 0.00256 0.00256 0.00239 0.00239 0.00236 0.00229 0.00221 0.00221 + 0.00203 0.00203 0.00203 0.00196 0.00196 0.00171 0.00151 0.00140 + 0.00140 0.00134 0.00129 0.00129 0.00116 0.00116 0.00113 0.00111 + 0.00111 0.00110 0.00098 0.00094 0.00092 0.00085 0.00085 0.00074 + 0.00074 0.00062 0.00062 0.00051 0.00050 0.00050 0.00045 0.00042 + 0.00042 0.00039 0.00034 0.00028 0.00021 0.00021 0.00021 0.00014 + 0.00014 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 442.28/ 23.51 seconds. +--executable xdens finished with status 0 in 23.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.45/ 5.19 seconds. +--executable xanti finished with status 0 in 5.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 238.21/ 8.19 seconds. +--executable xbcktrn finished with status 0 in 8.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3327482628 + FE#1 y -0.0000000000 + C #2 x 1.4271826717 + C #2 y 0.0000000000 + C #3 x 0.1005729075 + C #3 y 1.4990328819 + C #3 z -2.5964011136 + C #4 x 0.0502864538 + C #4 y -1.4990328819 + O #5 x -1.7629890568 + O #5 y -0.0000000000 + O #6 x -0.0985341594 + O #6 y -1.7499147063 + O #6 z 3.0309411802 + O #7 x -0.0492670797 + O #7 y 1.7499147063 + + + FE#1 0.3327482628 -0.0000000000 0.0000000000 + C #2 1.4271826717 0.0000000000 0.0000000000 + C #3 1 0.0502864538 0.7495164409 -1.2982005568 + C #3 2 0.0502864538 0.7495164409 1.2982005568 + C #4 0.0502864538 -1.4990328819 0.0000000000 + O #5 -1.7629890568 -0.0000000000 0.0000000000 + O #6 1 -0.0492670797 -0.8749573531 1.5154705901 + O #6 2 -0.0492670797 -0.8749573531 -1.5154705901 + O #7 -0.0492670797 1.7499147063 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.8938212896 + FE#1 y -0.0000000001 + C #2 x 3.6124583134 + C #2 y -0.0000000001 + C #3 x -10.9957233726 + C #3 y 1.8027076076 + C #3 z -3.1223811673 + C #4 x -5.4978616863 + C #4 y -1.8027076072 + O #5 x 58.2413219006 + O #5 y 0.0000000000 + O #6 x -3.6442492436 + O #6 y 55.4735783235 + O #6 z -96.0830561341 + O #7 x -1.8221246218 + O #7 y -55.4735783238 + + + FE#1 -39.8938212896 -0.0000000001 0.0000000000 + C #2 3.6124583134 -0.0000000001 0.0000000000 + C #3 1 -5.4978616863 0.9013538038 -1.5611905836 + C #3 2 -5.4978616863 0.9013538038 1.5611905836 + C #4 -5.4978616863 -1.8027076072 0.0000000000 + O #5 58.2413219006 0.0000000000 0.0000000000 + O #6 1 -1.8221246218 27.7367891618 -48.0415280671 + O #6 2 -1.8221246218 27.7367891618 48.0415280671 + O #7 -1.8221246218 -55.4735783238 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1000398726 + FE#1 y 0.0000000000 + C #2 x 0.7238449443 + C #2 y 0.0000000000 + C #3 x 0.0163712352 + C #3 y 0.7193567901 + C #3 z -1.2459625093 + C #4 x 0.0081856176 + C #4 y -0.7193567901 + O #5 x -0.7877124100 + O #5 y -0.0000000000 + O #6 x -0.0404861732 + O #6 y -0.7877387655 + O #6 z 1.3644035649 + O #7 x -0.0202430866 + O #7 y 0.7877387655 + + + FE#1 0.1000398726 0.0000000000 0.0000000000 + C #2 0.7238449443 0.0000000000 0.0000000000 + C #3 1 0.0081856176 0.3596783951 -0.6229812546 + C #3 2 0.0081856176 0.3596783951 0.6229812546 + C #4 0.0081856176 -0.7193567901 0.0000000000 + O #5 -0.7877124100 -0.0000000000 0.0000000000 + O #6 1 -0.0202430866 -0.3938693827 0.6822017825 + O #6 2 -0.0202430866 -0.3938693827 -0.6822017825 + O #7 -0.0202430866 0.7877387655 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.79764177 -4.56915041 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.07 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 21.2785000261 + FE#1 y 0.0000000001 + C #2 x 2.3723924663 + C #2 y 0.0000000001 + C #3 x 5.1115538546 + C #3 y 2.8555263481 + C #3 z -4.9459167176 + C #4 x 2.5557769273 + C #4 y -2.8555263485 + O #5 x -33.7171145790 + O #5 y -0.0000000000 + O #6 x 1.5992608698 + O #6 y -32.0103749117 + O #6 z 55.4435957165 + O #7 x 0.7996304349 + O #7 y 32.0103749120 + + + FE#1 21.2785000261 0.0000000001 0.0000000000 + C #2 2.3723924663 0.0000000001 0.0000000000 + C #3 1 2.5557769273 1.4277631741 -2.4729583588 + C #3 2 2.5557769273 1.4277631741 2.4729583588 + C #4 2.5557769273 -2.8555263485 0.0000000000 + O #5 -33.7171145790 -0.0000000000 0.0000000000 + O #6 1 0.7996304349 -16.0051874559 27.7217978583 + O #6 2 0.7996304349 -16.0051874559 -27.7217978583 + O #7 0.7996304349 32.0103749120 0.0000000000 + + + Evaluation of 2e integral derivatives required 86.04 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0024119674 + FE#1 y 0.0000000000 + C #2 x 0.0527751740 + C #2 y -0.0000000000 + C #3 x -0.0077473944 + C #3 y 0.0339279416 + C #3 z -0.0587649186 + C #4 x -0.0038736972 + C #4 y -0.0339279416 + O #5 x -0.0460450964 + O #5 y 0.0000000000 + O #6 x 0.0016526977 + O #6 y -0.0336510960 + O #6 z 0.0582854080 + O #7 x 0.0008263488 + O #7 y 0.0336510960 + + + FE#1 0.0024119674 0.0000000000 0.0000000000 + C #2 0.0527751740 -0.0000000000 0.0000000000 + C #3 1 -0.0038736972 0.0169639708 -0.0293824593 + C #3 2 -0.0038736972 0.0169639708 0.0293824593 + C #4 -0.0038736972 -0.0339279416 0.0000000000 + O #5 -0.0460450964 0.0000000000 0.0000000000 + O #6 1 0.0008263488 -0.0168255480 0.0291427040 + O #6 2 0.0008263488 -0.0168255480 -0.0291427040 + O #7 0.0008263488 0.0336510960 0.0000000000 + + + Molecular gradient norm 0.128E+00 + + Total dipole moment + ------------------- + + au Debye + + x -0.41376519 -1.05168639 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 88.08/ 51.32 seconds. +--executable xvdint finished with status 0 in 51.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.002411967428097 0.000000000000152 0.000000000000000 + 0.052775174031718 -0.000000000000067 0.000000000000000 + -0.003873697190981 0.016963970795953 -0.029382459316646 + -0.003873697190981 0.016963970795953 0.029382459316646 + -0.003873697191073 -0.033927941591573 0.000000000000000 + -0.046045096386251 0.000000000000034 0.000000000000000 + 0.000826348833031 -0.016825548012230 0.029142704022592 + 0.000826348833031 -0.016825548012230 -0.029142704022592 + 0.000826348833056 0.033651096024113 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .19260E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.381153830848076 0.052775174031757 + [rFeCE] 3.505213654407061 0.034077559858048 + [aCAxC] 1.620071186864487 0.005778022187814 + [rFeCE] 3.505213654407061 0.034077559858048 + [aCAxC] 1.620071186864487 0.005778022187814 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.505213654407061 0.034077559858048 + [aCAxC] 1.620071186864487 0.005778022187814 + [dnC ] -2.094395102393196 0.000000000000608 + [rFeOA] 5.533202862515462 -0.046045096386212 + [aCAxC] 1.620071186864487 0.005778022187814 + [d0 ] 0.000000000000000 0.000000000000045 + [rFeOE] 5.660021391334670 -0.033660798199865 + [aCAxO] 1.590221058399078 -0.000976752927715 + [d0 ] 0.000000000000000 0.000000000000045 + [rFeOE] 5.660021391334669 -0.033660798199865 + [aCAxO] 1.590221058399078 -0.000976752927715 + [d0 ] 0.000000000000000 0.000000000000045 + [rFeOE] 5.660021391334669 -0.033660798199865 + [aCAxO] 1.590221058399078 -0.000976752927715 + [d0 ] -0.000000000000000 0.000000000000045 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.288560 0.345314 0.042529 -0.267821 -0.333345 + rFeCE 0.345314 1.430236 -0.100670 -0.302537 -0.418344 + aCAxC 0.042529 -0.100670 0.807102 -0.025360 0.075013 + rFeOA -0.267821 -0.302537 -0.025360 1.229555 0.299566 + rFeOE -0.333345 -0.418344 0.075013 0.299566 1.404279 + aCAxO 0.002249 0.123686 -0.412418 -0.019109 -0.100080 + + aCAxO + rFeCA 0.002249 + rFeCE 0.123686 + aCAxC -0.412418 + rFeOA -0.019109 + rFeOE -0.100080 + aCAxO 0.556838 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.009179 0.517612 0.511458 0.289566 0.427108 + rFeCE 0.021098 -0.469067 -0.138322 0.604080 -0.274454 + aCAxC -0.590857 -0.491358 0.037578 0.000001 0.635149 + rFeOA -0.016835 -0.274762 0.786904 0.201403 -0.318061 + rFeOE -0.016810 0.264212 -0.312096 0.714616 0.148575 + aCAxO -0.806097 0.354004 -0.035267 -0.000001 -0.464330 + + 6 + rFeCA 0.451813 + rFeCE 0.565827 + aCAxC -0.068038 + rFeOA -0.404077 + rFeOE -0.547499 + aCAxO 0.089681 + The eigenvalues of the Hessian matrix: + 0.24879 0.90881 0.98950 1.00000 1.21095 2.35852 + Gradients along Hessian eigenvectors: + -0.00198 -0.00940 0.00128 -0.00000 0.02045 0.10683 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.03767. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0527751740 -0.0121263420 1.7892295450 1.7771032030 + rFeCE 0.0340775599 -0.0077901991 1.8548791761 1.8470889771 + aCAxC 0.0057780222 -0.5006280326 92.8232415181 92.3226134855 + rFeOA -0.0460450964 0.0104125364 2.9280448437 2.9384573802 + rFeOE -0.0336607982 0.0077279130 2.9951543188 3.0028822318 + aCAxO -0.0009767529 0.0354920279 91.1129551391 91.1484471670 +-------------------------------------------------------------------------- + Minimum force: 0.000976753 / RMS force: 0.034722804 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303664670 0.0391576547 0.0391576547 + Rotational constants (in MHz): + 910.3639057754 1173.9171188640 1173.9171188640 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.70611311 0.00000000 -0.00000000 + C 6 2.65212525 0.00000000 -0.00000000 + C 6 -0.84756933 1.74381240 -3.02037167 + C 6 -0.84756933 -3.48762480 0.00000000 + C 6 -0.84756933 1.74381240 3.02037167 + O 8 4.84676659 0.00000000 -0.00000000 + O 8 -0.81984872 2.83674256 -4.91338224 + O 8 -0.81984872 -5.67348512 0.00000000 + O 8 -0.81984872 2.83674256 4.91338224 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77710 0.00000 + C [ 3] 1.84709 2.61455 0.00000 + C [ 4] 1.84709 2.61455 3.19662 0.00000 + C [ 5] 1.84709 2.61455 3.19662 3.19662 0.00000 + O [ 6] 2.93846 1.16135 3.53358 3.53358 3.53358 + O [ 7] 3.00288 3.51985 1.15680 4.23804 4.23804 + O [ 8] 3.00288 3.51985 4.23804 1.15680 4.23804 + O [ 9] 3.00288 3.51985 4.23804 4.23804 1.15680 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.24329 0.00000 + O [ 8] 4.24329 5.20010 0.00000 + O [ 9] 4.24329 5.20010 5.20010 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303664670 0.0391576547 0.0391576547 + Rotational constants (in MHz): + 910.3639057754 1173.9171188640 1173.9171188640 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.41/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.706113110779794 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 578.0917082411 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.79/ 0.10 SECONDS. + @TWOEL-I, 11923888 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14790584 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7650231 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34364703. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.16/ 18.76 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.09/ 18.89 seconds. +--executable xvmol finished with status 0 in 18.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.120419957025433 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.226061934088420 0.5702324841D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.225150824371894 0.4515328363D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.226645747295379 0.8237719450D-01 + current occupation vector + 28 13 + 28 13 + 4 -1713.226714183728063 0.1779249771D-01 + current occupation vector + 28 13 + 28 13 + 5 -1713.226724471680654 0.8599875647D-02 + current occupation vector + 28 13 + 28 13 + 6 -1713.226728124704778 0.1355035117D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.226728949766994 0.1252017296D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.226729221953292 0.7906485733D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.226729360347463 0.6978725615D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.226729398769066 0.4426316668D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.226729413319163 0.3389620613D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.226729414946249 0.1054540992D-03 + current occupation vector + 28 13 + 28 13 + 13 -1713.226729415325508 0.3018162509D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.226729415445106 0.8171092917D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.226729415498767 0.1332202623D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.226729415528325 0.6184813047D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.226729415534692 0.4272751611D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.226729415538330 0.1107613430D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.226729415533782 0.1104244333D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.226729415541968 0.1631398429D-05 + current occupation vector + 28 13 + 28 13 + 21 -1713.226729415524233 0.7771671791D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.226729415536965 0.2528465561D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.226729415535146 0.1559898192D-06 + current occupation vector + 28 13 + 28 13 + 24 -1713.226729415531054 0.3294607470D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.226729415546060 0.1763367052D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.226729415527871 0.7334942431D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.226729415551517 0.5679827941D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.226729415523323 0.4256536290D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.226729415540603 0.2257561693D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.226729415524687 0.6268501274D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.226729415549698 0.7854561446D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.226729415539694 0.1239002234D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.226729415530599 0.5116502777D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.226729415548789 0.3835003426D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.226729415546515 0.4018700928D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.226729415545151 0.3167417439D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.226729415542877 0.2603255389D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.226729415537420 0.1520032988D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.226729415530599 0.1944502337D-09 + current occupation vector + 28 13 + 28 13 + 40 -1713.226729415536056 0.2316538072D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000242 + E(SCF)= -1713.226729415524687 0.7583444983D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3592998069 -7111.9481122024 A1 A' (1) + 2 2 -31.9271817944 -868.7827846886 A1 A' (1) + 3 3 -27.4133178878 -745.9543033099 A1 A' (1) + 4 4 -27.4034565742 -745.6859633253 E A' (1) + 5 98 -27.4034565742 -745.6859633253 E A'' (2) + 6 5 -20.6705474255 -562.4741910843 A1 A' (1) + 7 6 -20.6657008383 -562.3423087409 A' (1) + 8 99 -20.6657008383 -562.3423087409 A'' (2) + 9 7 -20.6657004526 -562.3422982451 A' (1) + 10 8 -11.3971545062 -310.1323409366 A1 A' (1) + 11 9 -11.3946443235 -310.0640353930 A' (1) + 12 100 -11.3946443235 -310.0640353930 A'' (2) + 13 10 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51 0.9093634679 24.7450379759 A1 A' (1) + 78 52 0.9233586981 25.1258675484 E A' (1) + 79 124 0.9233586981 25.1258675490 E A'' (2) + 80 53 0.9926296361 27.0108256023 A1 A' (1) + 81 54 1.0175962855 27.6902026712 A1 A' (1) + 82 55 1.0197081367 27.7476690626 E A' (1) + 83 125 1.0197081367 27.7476690626 E A'' (2) + 84 56 1.1792721943 32.0896278118 A1 A' (1) + 85 57 1.2284906719 33.4289306768 E A' (1) + 86 126 1.2284906719 33.4289306772 E A'' (2) + 87 58 1.2465088231 33.9192294959 E A' (1) + 88 127 1.2465088231 33.9192294959 E A'' (2) + 89 128 1.2831574373 34.9164889877 E A'' (2) + 90 59 1.2831574373 34.9164889877 E A' (1) + 91 129 1.2883182340 35.0569214074 A2 A'' (2) + 92 60 1.2938669028 35.2079083602 A1 A' (1) + 93 61 1.2961987977 35.2713624481 E A' (1) + 94 130 1.2961987978 35.2713624482 E A'' (2) + 95 131 1.3185374274 35.8792274653 A2 A'' (2) + 96 62 1.3273445468 36.1188813659 A1 A' (1) + 97 63 1.3574396377 36.9378104243 E A' (1) + 98 132 1.3574396377 36.9378104244 E A'' (2) + 99 133 1.4053375006 38.2411775354 E A'' (2) + 100 64 1.4053375006 38.2411775354 E A' (1) + 101 134 1.4352381027 39.0548142826 E A'' (2) + 102 65 1.4352381027 39.0548142826 E A' (1) + 103 135 1.4471212034 39.3781698930 A2 A'' (2) + 104 66 1.4812848077 40.3078088279 E A' (1) + 105 136 1.4812848077 40.3078088281 E A'' (2) + 106 67 1.5429027750 41.9845189591 A1 A' (1) + 107 68 1.5702685224 42.7291788027 E A' (1) + 108 137 1.5702685226 42.7291788088 E A'' (2) + 109 69 1.5764257744 42.8967261482 A1 A' (1) + 110 70 1.6806574592 45.7330144865 E A' (1) + 111 138 1.6806574592 45.7330144866 E A'' (2) + 112 71 1.7029421754 46.3394124415 A1 A' (1) + 113 72 1.7880902738 48.6564099955 E A' (1) + 114 139 1.7880902739 48.6564099961 E A'' (2) + 115 73 1.8044129663 49.1005730378 A1 A' (1) + 116 74 2.1033766824 57.2357893391 A1 A' (1) + 117 140 2.1115712557 57.4587750154 E A'' (2) + 118 75 2.1115712557 57.4587750155 E A' (1) + 119 76 2.1196160273 57.6776843802 A1 A' (1) + 120 141 2.1817196612 59.3676101734 E A'' (2) + 121 77 2.1817196612 59.3676101734 E A' (1) + 122 78 2.3071698129 62.7812823474 A1 A' (1) + 123 79 2.4009476769 65.3331077591 E A' (1) + 124 142 2.4009476769 65.3331077599 E A'' (2) + 125 80 2.8410773342 77.3096446089 A1 A' (1) + 126 143 2.9349153326 79.8631063627 A2 A'' (2) + 127 81 2.9351404395 79.8692318329 E A' (1) + 128 144 2.9351404395 79.8692318329 E A'' (2) + 129 82 2.9378502532 79.9429696125 E A' (1) + 130 145 2.9378502532 79.9429696125 E A'' (2) + 131 83 2.9397756813 79.9953631749 E A' (1) + 132 146 2.9397756813 79.9953631749 E A'' (2) + 133 84 2.9525287120 80.3423907816 A1 A' (1) + 134 85 3.0610311212 83.2948914390 A1 A' (1) + 135 147 3.0631173860 83.3516615903 E A'' (2) + 136 86 3.0631173860 83.3516615904 E A' (1) + 137 148 3.2328689314 87.9708359732 A2 A'' (2) + 138 87 3.2935261490 89.6214027788 E A' (1) + 139 149 3.2935261490 89.6214027788 E A'' (2) + 140 88 3.4777939069 94.6355833857 E A' (1) + 141 150 3.4777939069 94.6355833857 E A'' (2) + 142 89 3.4831143967 94.7803612758 A1 A' (1) + 143 151 3.5624736909 96.9398374544 E A'' (2) + 144 90 3.5624736909 96.9398374544 E A' (1) + 145 91 3.7372973648 101.6970314746 E A' (1) + 146 152 3.7372973648 101.6970314746 E A'' (2) + 147 92 3.8283651176 104.1751110096 A1 A' (1) + 148 153 3.8424752788 104.5590680171 E A'' (2) + 149 93 3.8424752788 104.5590680172 E A' (1) + 150 94 3.8436706270 104.5915950956 A1 A' (1) + 151 154 3.9353225573 107.0855709095 A2 A'' (2) + 152 95 4.1584646150 113.1575749950 E A' (1) + 153 155 4.1584646150 113.1575749952 E A'' (2) + 154 96 4.2859484860 116.6265874859 A1 A' (1) + 155 97 4.4857289406 122.0628900324 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 128.36/ 12.52 seconds. +--executable xvscf finished with status 0 in 12.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11923888 AO integrals were read. + 7477302 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7650231 AO integrals were read. + 5301312 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14790584 AO integrals were read. + 10289497 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5064430 1 70 2.1033767 1 + 2 -1.5039099 1 71 2.1115713 1 + 3 -1.5039000 1 72 2.1196160 1 + 4 -0.8379102 1 73 2.1817197 1 + 5 -0.8062118 1 74 2.3071698 1 + 6 -0.8034554 1 75 2.4009477 1 + 7 -0.7024504 1 76 2.8410773 1 + 8 -0.6541091 1 77 2.9351404 1 + 9 -0.6413204 1 78 2.9378503 1 + 10 -0.6360193 1 79 2.9397757 1 + 11 -0.6298881 1 80 2.9525287 1 + 12 -0.6167088 1 81 3.0610311 1 + 13 -0.6004545 1 82 3.0631174 1 + 14 -0.4909057 1 83 3.2935261 1 + 15 -0.3323059 1 84 3.4777939 1 + 16 -1.5039000 2 85 3.4831144 1 + 17 -0.8062118 2 86 3.5624737 1 + 18 -0.6541091 2 87 3.7372974 1 + 19 -0.6413204 2 88 3.8283651 1 + 20 -0.6318376 2 89 3.8424753 1 + 21 -0.6298881 2 90 3.8436706 1 + 22 -0.6167088 2 91 4.1584646 1 + 23 -0.4909057 2 92 4.2859485 1 + 24 -0.3323059 2 93 4.4857289 1 + 25 0.0244779 1 94 0.1088932 2 + 26 0.0882782 1 95 0.1136939 2 + 27 0.1088932 1 96 0.1384003 2 + 28 0.1136939 1 97 0.1545253 2 + 29 0.1323022 1 98 0.1923127 2 + 30 0.1545253 1 99 0.3644001 2 + 31 0.1923127 1 100 0.3940325 2 + 32 0.2557714 1 101 0.5378461 2 + 33 0.3019179 1 102 0.6504121 2 + 34 0.3644001 1 103 0.7198345 2 + 35 0.3940325 1 104 0.7723331 2 + 36 0.3957762 1 105 0.7967300 2 + 37 0.5198448 1 106 0.8682112 2 + 38 0.5370380 1 107 0.9233587 2 + 39 0.5378461 1 108 1.0197081 2 + 40 0.6504121 1 109 1.2284907 2 + 41 0.6695306 1 110 1.2465088 2 + 42 0.7198345 1 111 1.2831574 2 + 43 0.7784318 1 112 1.2883182 2 + 44 0.7967300 1 113 1.2961988 2 + 45 0.8280054 1 114 1.3185374 2 + 46 0.8682112 1 115 1.3574396 2 + 47 0.9093635 1 116 1.4053375 2 + 48 0.9233587 1 117 1.4352381 2 + 49 0.9926296 1 118 1.4471212 2 + 50 1.0175963 1 119 1.4812848 2 + 51 1.0197081 1 120 1.5702685 2 + 52 1.1792722 1 121 1.6806575 2 + 53 1.2284907 1 122 1.7880903 2 + 54 1.2465088 1 123 2.1115713 2 + 55 1.2831574 1 124 2.1817197 2 + 56 1.2938669 1 125 2.4009477 2 + 57 1.2961988 1 126 2.9349153 2 + 58 1.3273445 1 127 2.9351404 2 + 59 1.3574396 1 128 2.9378503 2 + 60 1.4053375 1 129 2.9397757 2 + 61 1.4352381 1 130 3.0631174 2 + 62 1.4812848 1 131 3.2328689 2 + 63 1.5429028 1 132 3.2935261 2 + 64 1.5702685 1 133 3.4777939 2 + 65 1.5764258 1 134 3.5624737 2 + 66 1.6806575 1 135 3.7372974 2 + 67 1.7029422 1 136 3.8424753 2 + 68 1.7880903 1 137 3.9353226 2 + 69 1.8044130 1 138 4.1584646 2 +------------------------------------------------------------------------ + -1.5064430307501675 -1.5039099196312287 -1.5039000012076358 -0.83791017177252758 -0.80621183468874813 -0.80345543205737591 -0.70245043737537416 -0.65410907459494161 -0.64132043198256605 -0.63601934444142638 -0.62988813945140454 -0.61670884793609326 -0.60045445159681965 -0.49090566986371537 -0.33230594107790723 -1.5039000012074464 -0.80621183468852164 -0.65410907459475931 -0.64132043198284705 -0.63183756249722778 -0.62988813945118816 -0.61670884793589342 -0.49090566986388523 -0.33230594107977979 2.4477949636507068E-002 8.8278154951698218E-002 0.10889323602382993 0.11369389565123707 0.13230216968955383 0.15452527007051753 0.19231272752776668 0.25577142903258399 0.30191791167504489 0.36440013994348325 0.39403245326925340 0.39577618439077772 0.51984479388564475 0.53703803986397858 0.53784608662671540 0.65041212770197998 0.66953063879932706 0.71983454961548177 0.77843178039524485 0.79673001667380194 0.82800538646311728 0.86821119157122306 0.90936346793536227 0.92335869805146142 0.99262963610529609 1.0175962855002574 1.0197081366524914 1.1792721942923965 1.2284906719146791 1.2465088230649177 1.2831574372552472 1.2938669027848162 1.2961987977482172 1.3273445467649836 1.3574396377173317 1.4053375006060695 1.4352381026911016 1.4812848077356986 1.5429027749869950 1.5702685223548474 1.5764257743774515 1.6806574592034933 1.7029421753523410 1.7880902738483417 1.8044129662937767 2.1033766823872315 2.1115712557067199 2.1196160273200544 2.1817196612438581 2.3071698128886671 2.4009476768853948 2.8410773341597957 2.9351404395311955 2.9378502532328299 2.9397756813395750 2.9525287119964094 3.0610311212241088 3.0631173860292233 3.2935261490150314 3.4777939068568196 3.4831143967417573 3.5624736908613088 3.7372973648456234 3.8283651175762539 3.8424752788266612 3.8436706270371732 4.1584646150343696 4.2859484860265962 4.4857289406474266 0.10889323602434668 0.11369389565074806 0.13840025983940030 0.15452527006990666 0.19231272752878326 0.36440013995804860 0.39403245328393338 0.53784608664449618 0.65041212775592072 0.71983454961512239 0.77233312989090808 0.79673001667372956 0.86821119158389037 0.92335869807200288 1.0197081366538561 1.2284906719283233 1.2465088230656602 1.2831574372547889 1.2883182340310577 1.2961987977502436 1.3185374274379871 1.3574396377216904 1.4053375006058124 1.4352381026907644 1.4471212034368885 1.4812848077417742 1.5702685225753914 1.6806574592101418 1.7880902738712423 2.1115712557061768 2.1817196612438323 2.4009476769169784 2.9349153326285187 2.9351404395312835 2.9378502532328876 2.9397756813396563 3.0631173860248713 3.2328689313588699 3.2935261490152805 3.4777939068573733 3.5624736908600942 3.7372973648457042 3.8424752788253711 3.9353225573063213 4.1584646150411935 + @CHECKOUT-I, Total execution time (CPU/WALL): 153.11/ 21.61 seconds. +--executable xvtran finished with status 0 in 21.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774681 + PPPH 8991707 + PPHH 1877889 + PHPH 988406 + PHHH 412553 + HHHH 22875 + + TOTAL 23068111 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.226729415525 a.u. + E2(AA) = -0.272996828357 a.u. + E2(AB) = -1.213682459859 a.u. + E2(TOT) = -1.759676116574 a.u. + Total MP2 energy = -1714.986405532099 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07712 [ 15 15 30 30]-0.07712 [ 24 15 97 30]-0.05374 +[ 15 24 30 97]-0.05374 [ 24 14 97 27] 0.04439 [ 14 24 27 97] 0.04439 +[ 23 15 94 30] 0.04439 [ 15 23 30 94] 0.04439 [ 24 24 97 95]-0.04393 +[ 24 24 95 97]-0.04393 [ 15 15 30 28]-0.04393 [ 15 15 28 30]-0.04393 +[ 23 24 94 97] 0.04093 [ 24 23 97 94] 0.04093 [ 15 14 30 27] 0.04093 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6859061083. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.78/ 3.08 seconds. +--executable xintprc finished with status 0 in 3.12 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.759676116574 a.u. + The total correlation energy is -1.416941953291 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10306111E+00. + Largest element of DIIS residual : 0.10306111E+00. + The total correlation energy is -1.723649477891 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.90385835E-01. + Largest element of DIIS residual : 0.19798965E-01. + The total correlation energy is -1.598793540598 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38735533E-01. + Largest element of DIIS residual : 0.18484788E-01. + The total correlation energy is -1.603029159754 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10629000E-01. + Largest element of DIIS residual : 0.74477359E-02. + The total correlation energy is -1.622068973182 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38275379E-02. + Largest element of DIIS residual : 0.35546022E-02. + The total correlation energy is -1.623217180744 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36368279E-02. + Largest element of DIIS residual : 0.25927697E-02. + The total correlation energy is -1.624234575911 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13285002E-02. + Largest element of DIIS residual : 0.86431795E-03. + The total correlation energy is -1.626121618118 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.81138325E-03. + Largest element of DIIS residual : -0.41228894E-03. + The total correlation energy is -1.625617828552 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.25342294E-03. + Largest element of DIIS residual : -0.16110544E-03. + The total correlation energy is -1.625543310493 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19153753E-03. + Largest element of DIIS residual : 0.11706214E-03. + The total correlation energy is -1.625720664510 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.87202005E-04. + Largest element of DIIS residual : 0.83224759E-04. + The total correlation energy is -1.625614434907 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52280481E-04. + Largest element of DIIS residual : 0.33054073E-04. + The total correlation energy is -1.625662829446 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28849500E-04. + Largest element of DIIS residual : -0.24055217E-04. + The total correlation energy is -1.625679457323 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13523701E-04. + Largest element of DIIS residual : 0.12347020E-04. + The total correlation energy is -1.625666203165 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.14635747E-04. + Largest element of DIIS residual : -0.76631333E-05. + The total correlation energy is -1.625666726926 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.90619229E-05. + Largest element of DIIS residual : 0.44043395E-05. + The total correlation energy is -1.625672530300 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.47514244E-05. + Largest element of DIIS residual : 0.34803914E-05. + The total correlation energy is -1.625665684354 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.25994469E-05. + Largest element of DIIS residual : -0.23117342E-05. + The total correlation energy is -1.625668531703 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19706347E-05. + Largest element of DIIS residual : -0.18400097E-05. + The total correlation energy is -1.625667789808 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11487880E-05. + Largest element of DIIS residual : -0.10352194E-05. + The total correlation energy is -1.625666898951 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10238417E-05. + Largest element of DIIS residual : -0.64559406E-06. + The total correlation energy is -1.625666649374 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.41812830E-06. + Largest element of DIIS residual : -0.34769880E-06. + The total correlation energy is -1.625666858956 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.23004646E-06. + Largest element of DIIS residual : -0.15356065E-06. + The total correlation energy is -1.625666385291 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10853831E-06. + Largest element of DIIS residual : 0.18013038E-06. + The total correlation energy is -1.625666595071 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.19485712E-06. + Largest element of DIIS residual : -0.89516949E-07. + The total correlation energy is -1.625666485586 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.57332781E-07. + Largest element of DIIS residual : 0.71148664E-07. + The total correlation energy is -1.625666448614 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.80408841E-07. + Largest element of DIIS residual : -0.36760257E-07. + The total correlation energy is -1.625666457462 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.33606962E-07. + Largest element of DIIS residual : 0.34084646E-07. + The total correlation energy is -1.625666485401 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.23200812E-07. + Largest element of DIIS residual : 0.21507211E-07. + The total correlation energy is -1.625666464216 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.18211577E-07. + Largest element of DIIS residual : 0.22341961E-07. + The total correlation energy is -1.625666486811 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.90743237E-08. + Largest element of DIIS residual : 0.83071687E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.625666482247 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11644 [ 14 27 ] 0.11644 [ 13 33 ] 0.08015 +[ 13 25 ] 0.07014 [ 13 32 ]-0.06607 [ 23 95 ]-0.05691 +[ 14 28 ]-0.05691 [ 18 94 ]-0.05215 [ 8 27 ]-0.05215 +[ 10 32 ] 0.05066 [ 20 96 ] 0.05025 [ 13 36 ] 0.04617 +[ 10 33 ]-0.04354 [ 13 29 ] 0.04335 [ 18 95 ] 0.04056 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3063298491. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05773 [ 15 15 30 30]-0.05773 [ 23 23 94 94]-0.03779 +[ 14 14 27 27]-0.03779 [ 24 24 97 95]-0.03130 [ 24 24 95 97]-0.03130 +[ 15 15 30 28]-0.03130 [ 15 15 28 30]-0.03130 [ 24 14 97 27] 0.03022 +[ 14 24 27 97] 0.03022 [ 23 15 94 30] 0.03022 [ 15 23 30 94] 0.03022 +[ 20 20 96 96]-0.02850 [ 24 15 97 30]-0.02794 [ 15 24 30 97]-0.02794 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6804061220. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.759676116574 -1714.986405532099 DIIS + 1 -1.416941953291 -1714.643671368815 DIIS + 2 -1.723649477891 -1714.950378893416 DIIS + 3 -1.598793540598 -1714.825522956122 DIIS + 4 -1.603029159754 -1714.829758575279 DIIS + 5 -1.622068973182 -1714.848798388707 DIIS + 6 -1.623217180744 -1714.849946596268 DIIS + 7 -1.624234575911 -1714.850963991435 DIIS + 8 -1.626121618118 -1714.852851033643 DIIS + 9 -1.625617828552 -1714.852347244077 DIIS + 10 -1.625543310493 -1714.852272726018 DIIS + 11 -1.625720664510 -1714.852450080035 DIIS + 12 -1.625614434907 -1714.852343850431 DIIS + 13 -1.625662829446 -1714.852392244970 DIIS + 14 -1.625679457323 -1714.852408872847 DIIS + 15 -1.625666203165 -1714.852395618690 DIIS + 16 -1.625666726926 -1714.852396142451 DIIS + 17 -1.625672530300 -1714.852401945825 DIIS + 18 -1.625665684354 -1714.852395099879 DIIS + 19 -1.625668531703 -1714.852397947227 DIIS + 20 -1.625667789808 -1714.852397205332 DIIS + 21 -1.625666898951 -1714.852396314476 DIIS + 22 -1.625666649374 -1714.852396064898 DIIS + 23 -1.625666858956 -1714.852396274481 DIIS + 24 -1.625666385291 -1714.852395800816 DIIS + 25 -1.625666595071 -1714.852396010596 DIIS + 26 -1.625666485586 -1714.852395901110 DIIS + 27 -1.625666448614 -1714.852395864138 DIIS + 28 -1.625666457462 -1714.852395872987 DIIS + 29 -1.625666485401 -1714.852395900926 DIIS + 30 -1.625666464216 -1714.852395879741 DIIS + 31 -1.625666482247 -1714.852395897772 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852395897772 + E(CCSD + T(CCSD)) = -1714.982499511104 + E(CCSD(T)) = -1714.948977266049 + @CHECKOUT-I, Total execution time (CPU/WALL): 32459.21/ 1040.45 seconds. +--executable xvcc finished with status 0 in 1040.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.66309974E-01. + Largest element of DIIS residual : -0.66309974E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.61442143E-01. + Largest element of DIIS residual : -0.73971908E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.74371644E-02. + Largest element of DIIS residual : 0.23846288E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16871113E-02. + Largest element of DIIS residual : -0.17510697E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.73012785E-03. + Largest element of DIIS residual : -0.54934324E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43592684E-03. + Largest element of DIIS residual : -0.41931546E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20983330E-03. + Largest element of DIIS residual : -0.14757301E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.82672527E-04. + Largest element of DIIS residual : 0.86492067E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.49432038E-04. + Largest element of DIIS residual : -0.49844882E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.28723657E-04. + Largest element of DIIS residual : 0.27819278E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19783112E-04. + Largest element of DIIS residual : -0.14410013E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.73013529E-05. + Largest element of DIIS residual : -0.46599235E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59461505E-05. + Largest element of DIIS residual : -0.46167980E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.32253628E-05. + Largest element of DIIS residual : -0.39771672E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18355490E-05. + Largest element of DIIS residual : -0.13874041E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14662320E-05. + Largest element of DIIS residual : -0.93689044E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.58006972E-06. + Largest element of DIIS residual : -0.39577698E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.31938263E-06. + Largest element of DIIS residual : -0.30414064E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.22180967E-06. + Largest element of DIIS residual : -0.16050574E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18718081E-06. + Largest element of DIIS residual : 0.16226375E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.58191518E-07. + Largest element of DIIS residual : -0.49179534E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32439047E-07. + Largest element of DIIS residual : -0.20318391E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.18702475E-07. + Largest element of DIIS residual : -0.15808076E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.10399699E-07. + Largest element of DIIS residual : -0.10073391E-07. + Convergence information after 25 iterations: + Largest element of residual vector : -0.80850885E-08. + Largest element of DIIS residual : -0.66619721E-08. + Amplitude equations converged in 25 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2220.74/ 78.72 seconds. +--executable xlambda finished with status 0 in 78.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.226729415524687 0.0000000000D+00 + + + calling reload -9019006683038 -9019006683193 -9019006652549 -9019006628524 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000242 + E(SCF)= -1713.226729415524687 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3592998069 -7111.9481122024 A1 A' (1) + 2 2 -31.9271817944 -868.7827846886 A1 A' (1) + 3 3 -27.4133178878 -745.9543033099 A1 A' (1) + 4 4 -27.4034565742 -745.6859633253 E A' (1) + 5 98 -27.4034565742 -745.6859633253 E A'' (2) + 6 5 -20.6705474255 -562.4741910843 A1 A' (1) + 7 6 -20.6657008383 -562.3423087409 A' (1) + 8 99 -20.6657008383 -562.3423087409 A'' (2) + 9 7 -20.6657004526 -562.3422982451 A' (1) + 10 8 -11.3971545062 -310.1323409366 A1 A' (1) + 11 9 -11.3946443235 -310.0640353930 A' (1) + 12 100 -11.3946443235 -310.0640353930 A'' (2) + 13 10 -11.3946440939 -310.0640291468 A' (1) + 14 11 -4.1161518983 -112.0061874364 A1 A' (1) + 15 12 -2.7051469248 -73.6107901233 A1 A' (1) + 16 13 -2.6937059792 -73.2994661671 E A' (1) + 17 101 -2.6937059792 -73.2994661671 E A'' (2) + 18 14 -1.5064430308 -40.9923988800 A1 A' (1) + 19 15 -1.5039099196 -40.9234694221 A' (1) + 20 16 -1.5039000012 -40.9231995281 A' (1) + 21 102 -1.5039000012 -40.9231995281 A'' (2) + 22 17 -0.8379101718 -22.8006949389 A1 A' (1) + 23 18 -0.8062118347 -21.9381393353 E A' (1) + 24 103 -0.8062118347 -21.9381393353 E A'' (2) + 25 19 -0.8034554321 -21.8631338065 A1 A' (1) + 26 20 -0.7024504374 -19.1146481709 A1 A' (1) + 27 21 -0.6541090746 -17.7992128142 E A' (1) + 28 104 -0.6541090746 -17.7992128142 E A'' (2) + 29 105 -0.6413204320 -17.4512161569 E A'' (2) + 30 22 -0.6413204320 -17.4512161569 E A' (1) + 31 23 -0.6360193444 -17.3069662314 A1 A' (1) + 32 106 -0.6318375625 -17.1931741596 A2 A'' (2) + 33 24 -0.6298881395 -17.1401276617 E A' (1) + 34 107 -0.6298881395 -17.1401276617 E A'' (2) + 35 25 -0.6167088479 -16.7815009074 E A' (1) + 36 108 -0.6167088479 -16.7815009074 E A'' (2) + 37 26 -0.6004544516 -16.3391962966 A1 A' (1) + 38 109 -0.4909056699 -13.3582223959 E A'' (2) + 39 27 -0.4909056699 -13.3582223959 E A' (1) + 40 110 -0.3323059411 -9.0425043688 E A'' (2) + 41 28 -0.3323059411 -9.0425043688 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244779496 0.6660788724 A1 A' (1) + 43 30 0.0882781550 2.4021707202 A1 A' (1) + 44 31 0.1088932360 2.9631355951 E A' (1) + 45 111 0.1088932360 2.9631355951 E A'' (2) + 46 112 0.1136938957 3.0937681848 E A'' (2) + 47 32 0.1136938957 3.0937681848 E A' (1) + 48 33 0.1323021697 3.6001250641 A1 A' (1) + 49 113 0.1384002598 3.7660625331 A2 A'' (2) + 50 114 0.1545252701 4.2048463689 E A'' (2) + 51 34 0.1545252701 4.2048463689 E A' (1) + 52 35 0.1923127275 5.2330953615 E A' (1) + 53 115 0.1923127275 5.2330953615 E A'' (2) + 54 36 0.2557714290 6.9598944182 A1 A' (1) + 55 37 0.3019179117 8.2156040499 A1 A' (1) + 56 38 0.3644001399 9.9158319190 E A' (1) + 57 116 0.3644001400 9.9158319194 E A'' (2) + 58 39 0.3940324533 10.7221681580 E A' (1) + 59 117 0.3940324533 10.7221681584 E A'' (2) + 60 40 0.3957761844 10.7696174940 A1 A' (1) + 61 41 0.5198447939 14.1456959949 A1 A' (1) + 62 42 0.5370380399 14.6135480031 A1 A' (1) + 63 43 0.5378460866 14.6355360734 E A' (1) + 64 118 0.5378460866 14.6355360739 E A'' (2) + 65 44 0.6504121277 17.6986137749 E A' (1) + 66 119 0.6504121278 17.6986137764 E A'' (2) + 67 45 0.6695306388 18.2188549104 A1 A' (1) + 68 120 0.7198345496 19.5876939141 E A'' (2) + 69 46 0.7198345496 19.5876939142 E A' (1) + 70 121 0.7723331299 21.0162529100 A2 A'' (2) + 71 47 0.7784317804 21.1822056271 A1 A' (1) + 72 122 0.7967300167 21.6801259500 E A'' (2) + 73 48 0.7967300167 21.6801259500 E A' (1) + 74 49 0.8280053865 22.5311720283 A1 A' (1) + 75 50 0.8682111916 23.6252276060 E A' (1) + 76 123 0.8682111916 23.6252276064 E A'' (2) + 77 51 0.9093634679 24.7450379759 A1 A' (1) + 78 52 0.9233586981 25.1258675484 E A' (1) + 79 124 0.9233586981 25.1258675490 E A'' (2) + 80 53 0.9926296361 27.0108256023 A1 A' (1) + 81 54 1.0175962855 27.6902026712 A1 A' (1) + 82 55 1.0197081367 27.7476690626 E A' (1) + 83 125 1.0197081367 27.7476690626 E A'' (2) + 84 56 1.1792721943 32.0896278118 A1 A' (1) + 85 57 1.2284906719 33.4289306768 E A' (1) + 86 126 1.2284906719 33.4289306772 E A'' (2) + 87 58 1.2465088231 33.9192294959 E A' (1) + 88 127 1.2465088231 33.9192294959 E A'' (2) + 89 128 1.2831574373 34.9164889877 E A'' (2) + 90 59 1.2831574373 34.9164889877 E A' (1) + 91 129 1.2883182340 35.0569214074 A2 A'' (2) + 92 60 1.2938669028 35.2079083602 A1 A' (1) + 93 61 1.2961987977 35.2713624481 E A' (1) + 94 130 1.2961987978 35.2713624482 E A'' (2) + 95 131 1.3185374274 35.8792274653 A2 A'' (2) + 96 62 1.3273445468 36.1188813659 A1 A' (1) + 97 63 1.3574396377 36.9378104243 E A' (1) + 98 132 1.3574396377 36.9378104244 E A'' (2) + 99 133 1.4053375006 38.2411775354 E A'' (2) + 100 64 1.4053375006 38.2411775354 E A' (1) + 101 134 1.4352381027 39.0548142826 E A'' (2) + 102 65 1.4352381027 39.0548142826 E A' (1) + 103 135 1.4471212034 39.3781698930 A2 A'' (2) + 104 66 1.4812848077 40.3078088279 E A' (1) + 105 136 1.4812848077 40.3078088281 E A'' (2) + 106 67 1.5429027750 41.9845189591 A1 A' (1) + 107 68 1.5702685224 42.7291788027 E A' (1) + 108 137 1.5702685226 42.7291788088 E A'' (2) + 109 69 1.5764257744 42.8967261482 A1 A' (1) + 110 70 1.6806574592 45.7330144865 E A' (1) + 111 138 1.6806574592 45.7330144866 E A'' (2) + 112 71 1.7029421754 46.3394124415 A1 A' (1) + 113 72 1.7880902738 48.6564099955 E A' (1) + 114 139 1.7880902739 48.6564099961 E A'' (2) + 115 73 1.8044129663 49.1005730378 A1 A' (1) + 116 74 2.1033766824 57.2357893391 A1 A' (1) + 117 140 2.1115712557 57.4587750154 E A'' (2) + 118 75 2.1115712557 57.4587750155 E A' (1) + 119 76 2.1196160273 57.6776843802 A1 A' (1) + 120 141 2.1817196612 59.3676101734 E A'' (2) + 121 77 2.1817196612 59.3676101734 E A' (1) + 122 78 2.3071698129 62.7812823474 A1 A' (1) + 123 79 2.4009476769 65.3331077591 E A' (1) + 124 142 2.4009476769 65.3331077599 E A'' (2) + 125 80 2.8410773342 77.3096446089 A1 A' (1) + 126 143 2.9349153326 79.8631063627 A2 A'' (2) + 127 81 2.9351404395 79.8692318329 E A' (1) + 128 144 2.9351404395 79.8692318329 E A'' (2) + 129 82 2.9378502532 79.9429696125 E A' (1) + 130 145 2.9378502532 79.9429696125 E A'' (2) + 131 83 2.9397756813 79.9953631749 E A' (1) + 132 146 2.9397756813 79.9953631749 E A'' (2) + 133 84 2.9525287120 80.3423907816 A1 A' (1) + 134 85 3.0610311212 83.2948914390 A1 A' (1) + 135 147 3.0631173860 83.3516615903 E A'' (2) + 136 86 3.0631173860 83.3516615904 E A' (1) + 137 148 3.2328689314 87.9708359732 A2 A'' (2) + 138 87 3.2935261490 89.6214027788 E A' (1) + 139 149 3.2935261490 89.6214027788 E A'' (2) + 140 88 3.4777939069 94.6355833857 E A' (1) + 141 150 3.4777939069 94.6355833857 E A'' (2) + 142 89 3.4831143967 94.7803612758 A1 A' (1) + 143 151 3.5624736909 96.9398374544 E A'' (2) + 144 90 3.5624736909 96.9398374544 E A' (1) + 145 91 3.7372973648 101.6970314746 E A' (1) + 146 152 3.7372973648 101.6970314746 E A'' (2) + 147 92 3.8283651176 104.1751110096 A1 A' (1) + 148 153 3.8424752788 104.5590680171 E A'' (2) + 149 93 3.8424752788 104.5590680172 E A' (1) + 150 94 3.8436706270 104.5915950956 A1 A' (1) + 151 154 3.9353225573 107.0855709095 A2 A'' (2) + 152 95 4.1584646150 113.1575749950 E A' (1) + 153 155 4.1584646150 113.1575749952 E A'' (2) + 154 96 4.2859484860 116.6265874859 A1 A' (1) + 155 97 4.4857289406 122.0628900324 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.68/ 0.72 seconds. +--executable xvscf finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11923888 AO integrals were read. + 12751038 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7650231 AO integrals were read. + 8129926 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14790584 AO integrals were read. + 15822948 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3592998 1 79 1.4812848 1 + 2 -31.9271818 1 80 1.5429028 1 + 3 -27.4133179 1 81 1.5702685 1 + 4 -27.4034566 1 82 1.5764258 1 + 5 -20.6705474 1 83 1.6806575 1 + 6 -20.6657008 1 84 1.7029422 1 + 7 -20.6657005 1 85 1.7880903 1 + 8 -11.3971545 1 86 1.8044130 1 + 9 -11.3946443 1 87 2.1033767 1 + 10 -11.3946441 1 88 2.1115713 1 + 11 -4.1161519 1 89 2.1196160 1 + 12 -2.7051469 1 90 2.1817197 1 + 13 -2.6937060 1 91 2.3071698 1 + 14 -1.5064430 1 92 2.4009477 1 + 15 -1.5039099 1 93 2.8410773 1 + 16 -1.5039000 1 94 2.9351404 1 + 17 -0.8379102 1 95 2.9378503 1 + 18 -0.8062118 1 96 2.9397757 1 + 19 -0.8034554 1 97 2.9525287 1 + 20 -0.7024504 1 98 3.0610311 1 + 21 -0.6541091 1 99 3.0631174 1 + 22 -0.6413204 1 100 3.2935261 1 + 23 -0.6360193 1 101 3.4777939 1 + 24 -0.6298881 1 102 3.4831144 1 + 25 -0.6167088 1 103 3.5624737 1 + 26 -0.6004545 1 104 3.7372974 1 + 27 -0.4909057 1 105 3.8283651 1 + 28 -0.3323059 1 106 3.8424753 1 + 29 -27.4034566 2 107 3.8436706 1 + 30 -20.6657008 2 108 4.1584646 1 + 31 -11.3946443 2 109 4.2859485 1 + 32 -2.6937060 2 110 4.4857289 1 + 33 -1.5039000 2 111 0.1088932 2 + 34 -0.8062118 2 112 0.1136939 2 + 35 -0.6541091 2 113 0.1384003 2 + 36 -0.6413204 2 114 0.1545253 2 + 37 -0.6318376 2 115 0.1923127 2 + 38 -0.6298881 2 116 0.3644001 2 + 39 -0.6167088 2 117 0.3940325 2 + 40 -0.4909057 2 118 0.5378461 2 + 41 -0.3323059 2 119 0.6504121 2 + 42 0.0244779 1 120 0.7198345 2 + 43 0.0882782 1 121 0.7723331 2 + 44 0.1088932 1 122 0.7967300 2 + 45 0.1136939 1 123 0.8682112 2 + 46 0.1323022 1 124 0.9233587 2 + 47 0.1545253 1 125 1.0197081 2 + 48 0.1923127 1 126 1.2284907 2 + 49 0.2557714 1 127 1.2465088 2 + 50 0.3019179 1 128 1.2831574 2 + 51 0.3644001 1 129 1.2883182 2 + 52 0.3940325 1 130 1.2961988 2 + 53 0.3957762 1 131 1.3185374 2 + 54 0.5198448 1 132 1.3574396 2 + 55 0.5370380 1 133 1.4053375 2 + 56 0.5378461 1 134 1.4352381 2 + 57 0.6504121 1 135 1.4471212 2 + 58 0.6695306 1 136 1.4812848 2 + 59 0.7198345 1 137 1.5702685 2 + 60 0.7784318 1 138 1.6806575 2 + 61 0.7967300 1 139 1.7880903 2 + 62 0.8280054 1 140 2.1115713 2 + 63 0.8682112 1 141 2.1817197 2 + 64 0.9093635 1 142 2.4009477 2 + 65 0.9233587 1 143 2.9349153 2 + 66 0.9926296 1 144 2.9351404 2 + 67 1.0175963 1 145 2.9378503 2 + 68 1.0197081 1 146 2.9397757 2 + 69 1.1792722 1 147 3.0631174 2 + 70 1.2284907 1 148 3.2328689 2 + 71 1.2465088 1 149 3.2935261 2 + 72 1.2831574 1 150 3.4777939 2 + 73 1.2938669 1 151 3.5624737 2 + 74 1.2961988 1 152 3.7372974 2 + 75 1.3273445 1 153 3.8424753 2 + 76 1.3574396 1 154 3.9353226 2 + 77 1.4053375 1 155 4.1584646 2 + 78 1.4352381 1 +------------------------------------------------------------------------ + -261.35929980694846 -31.927181794388492 -27.413317887760932 -27.403456574182151 -20.670547425543301 -20.665700838307650 -20.665700452592866 -11.397154506176088 -11.394644323485025 -11.394644093941768 -4.1161518982667973 -2.7051469247717597 -2.6937059792073583 -1.5064430307501675 -1.5039099196312287 -1.5039000012076358 -0.83791017177252758 -0.80621183468874813 -0.80345543205737591 -0.70245043737537416 -0.65410907459494161 -0.64132043198256605 -0.63601934444142638 -0.62988813945140454 -0.61670884793609326 -0.60045445159681965 -0.49090566986371537 -0.33230594107790723 -27.403456574181401 -20.665700838307309 -11.394644323484755 -2.6937059792070341 -1.5039000012074464 -0.80621183468852164 -0.65410907459475931 -0.64132043198284705 -0.63183756249722778 -0.62988813945118816 -0.61670884793589342 -0.49090566986388523 -0.33230594107977979 2.4477949636507068E-002 8.8278154951698218E-002 0.10889323602382993 0.11369389565123707 0.13230216968955383 0.15452527007051753 0.19231272752776668 0.25577142903258399 0.30191791167504489 0.36440013994348325 0.39403245326925340 0.39577618439077772 0.51984479388564475 0.53703803986397858 0.53784608662671540 0.65041212770197998 0.66953063879932706 0.71983454961548177 0.77843178039524485 0.79673001667380194 0.82800538646311728 0.86821119157122306 0.90936346793536227 0.92335869805146142 0.99262963610529609 1.0175962855002574 1.0197081366524914 1.1792721942923965 1.2284906719146791 1.2465088230649177 1.2831574372552472 1.2938669027848162 1.2961987977482172 1.3273445467649836 1.3574396377173317 1.4053375006060695 1.4352381026911016 1.4812848077356986 1.5429027749869950 1.5702685223548474 1.5764257743774515 1.6806574592034933 1.7029421753523410 1.7880902738483417 1.8044129662937767 2.1033766823872315 2.1115712557067199 2.1196160273200544 2.1817196612438581 2.3071698128886671 2.4009476768853948 2.8410773341597957 2.9351404395311955 2.9378502532328299 2.9397756813395750 2.9525287119964094 3.0610311212241088 3.0631173860292233 3.2935261490150314 3.4777939068568196 3.4831143967417573 3.5624736908613088 3.7372973648456234 3.8283651175762539 3.8424752788266612 3.8436706270371732 4.1584646150343696 4.2859484860265962 4.4857289406474266 0.10889323602434668 0.11369389565074806 0.13840025983940030 0.15452527006990666 0.19231272752878326 0.36440013995804860 0.39403245328393338 0.53784608664449618 0.65041212775592072 0.71983454961512239 0.77233312989090808 0.79673001667372956 0.86821119158389037 0.92335869807200288 1.0197081366538561 1.2284906719283233 1.2465088230656602 1.2831574372547889 1.2883182340310577 1.2961987977502436 1.3185374274379871 1.3574396377216904 1.4053375006058124 1.4352381026907644 1.4471212034368885 1.4812848077417742 1.5702685225753914 1.6806574592101418 1.7880902738712423 2.1115712557061768 2.1817196612438323 2.4009476769169784 2.9349153326285187 2.9351404395312835 2.9378502532328876 2.9397756813396563 3.0631173860248713 3.2328689313588699 3.2935261490152805 3.4777939068573733 3.5624736908600942 3.7372973648457042 3.8424752788253711 3.9353225573063213 4.1584646150411935 + @CHECKOUT-I, Total execution time (CPU/WALL): 208.93/ 26.50 seconds. +--executable xvtran finished with status 0 in 26.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774681 + PPPH 15378229 + PPHH 5491145 + PHPH 2842420 + PHHH 2028716 + HHHH 188721 + + TOTAL 36703912 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.00/ 4.27 seconds. +--executable xintprc finished with status 0 in 4.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.49/ 2.49 seconds. +--executable xfillfc finished with status 0 in 2.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98353 1.98353 1.98339 1.96553 1.96553 1.96553 + 1.96414 1.95339 1.94248 1.94248 1.94188 1.94188 1.93987 1.93860 + 1.93860 1.93438 1.93321 1.93321 1.91682 1.90720 1.90720 1.87577 + 1.87577 0.12273 0.12273 0.10241 0.10241 0.08693 0.07794 0.06985 + 0.06772 0.06772 0.02770 0.02611 0.02611 0.02405 0.02349 0.02349 + 0.02134 0.01710 0.01710 0.01241 0.01211 0.01211 0.01170 0.01154 + 0.00930 0.00929 0.00929 0.00873 0.00873 0.00832 0.00801 0.00801 + 0.00792 0.00792 0.00788 0.00769 0.00769 0.00697 0.00686 0.00658 + 0.00658 0.00588 0.00566 0.00566 0.00519 0.00519 0.00489 0.00484 + 0.00484 0.00472 0.00472 0.00445 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00313 0.00313 0.00282 0.00269 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00232 0.00222 0.00222 + 0.00204 0.00204 0.00202 0.00197 0.00197 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00130 0.00130 0.00120 0.00120 0.00117 0.00115 + 0.00113 0.00113 0.00100 0.00096 0.00092 0.00087 0.00087 0.00073 + 0.00073 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00021 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 419.73/ 20.70 seconds. +--executable xdens finished with status 0 in 20.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.91/ 5.72 seconds. +--executable xanti finished with status 0 in 5.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 232.90/ 8.24 seconds. +--executable xbcktrn finished with status 0 in 8.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3539986019 + FE#1 y 0.0000000000 + C #2 x 1.3412579279 + C #2 y -0.0000000000 + C #3 x 0.0337720874 + C #3 y 1.4469140067 + C #3 z -2.5061285738 + C #4 x 0.0168860437 + C #4 y -1.4469140067 + O #5 x -1.6890616940 + O #5 y -0.0000000000 + O #6 x -0.0379019780 + O #6 y -1.7044121436 + O #6 z 2.9521284298 + O #7 x -0.0189509890 + O #7 y 1.7044121436 + + + FE#1 0.3539986019 0.0000000000 0.0000000000 + C #2 1.3412579279 -0.0000000000 0.0000000000 + C #3 1 0.0168860437 0.7234570034 -1.2530642869 + C #3 2 0.0168860437 0.7234570034 1.2530642869 + C #4 0.0168860437 -1.4469140067 0.0000000000 + O #5 -1.6890616940 -0.0000000000 0.0000000000 + O #6 1 -0.0189509890 -0.8522060718 1.4760642149 + O #6 2 -0.0189509890 -0.8522060718 -1.4760642149 + O #7 -0.0189509890 1.7044121436 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -40.9476096432 + FE#1 y -0.0000000007 + C #2 x 4.7026531288 + C #2 y 0.0000000000 + C #3 x -9.2873654294 + C #3 y 2.5421276620 + C #3 z -4.4030942691 + C #4 x -4.6436827145 + C #4 y -2.5421276614 + O #5 x 57.4239422435 + O #5 y 0.0000000000 + O #6 x -4.8319583901 + O #6 y 54.9446174148 + O #6 z -95.1668689648 + O #7 x -2.4159791951 + O #7 y -54.9446174146 + + + FE#1 -40.9476096432 -0.0000000007 0.0000000000 + C #2 4.7026531288 0.0000000000 0.0000000000 + C #3 1 -4.6436827147 1.2710638310 -2.2015471345 + C #3 2 -4.6436827147 1.2710638310 2.2015471345 + C #4 -4.6436827145 -2.5421276614 0.0000000000 + O #5 57.4239422435 0.0000000000 0.0000000000 + O #6 1 -2.4159791951 27.4723087074 -47.5834344824 + O #6 2 -2.4159791951 27.4723087074 47.5834344824 + O #7 -2.4159791951 -54.9446174146 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1045958209 + FE#1 y 0.0000000000 + C #2 x 0.7097223834 + C #2 y 0.0000000000 + C #3 x -0.0117670615 + C #3 y 0.7106275131 + C #3 z -1.2308429579 + C #4 x -0.0058835308 + C #4 y -0.7106275131 + O #5 x -0.7754809993 + O #5 y -0.0000000000 + O #6 x -0.0141244085 + O #6 y -0.7812294176 + O #6 z 1.3531290436 + O #7 x -0.0070622042 + O #7 y 0.7812294176 + + + FE#1 0.1045958209 0.0000000000 0.0000000000 + C #2 0.7097223834 0.0000000000 0.0000000000 + C #3 1 -0.0058835307 0.3553137565 -0.6154214790 + C #3 2 -0.0058835307 0.3553137565 0.6154214790 + C #4 -0.0058835308 -0.7106275131 0.0000000000 + O #5 -0.7754809993 -0.0000000000 0.0000000000 + O #6 1 -0.0070622042 -0.3906147088 0.6765645218 + O #6 2 -0.0070622042 -0.3906147088 -0.6765645218 + O #7 -0.0070622042 0.7812294176 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.84304285 -4.68454846 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.61 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 21.8551790805 + FE#1 y 0.0000000007 + C #2 x 1.9471658514 + C #2 y -0.0000000000 + C #3 x 4.0334761341 + C #3 y 2.5452322728 + C #3 z -4.4084716143 + C #4 x 2.0167380669 + C #4 y -2.5452322734 + O #5 x -33.3806797151 + O #5 y -0.0000000000 + O #6 x 2.3520803881 + O #6 y -31.7954719797 + O #6 z 55.0713729194 + O #7 x 1.1760401941 + O #7 y 31.7954719795 + + + FE#1 21.8551790805 0.0000000007 0.0000000000 + C #2 1.9471658514 -0.0000000000 0.0000000000 + C #3 1 2.0167380671 1.2726161364 -2.2042358072 + C #3 2 2.0167380671 1.2726161364 2.2042358072 + C #4 2.0167380669 -2.5452322734 0.0000000000 + O #5 -33.3806797151 -0.0000000000 0.0000000000 + O #6 1 1.1760401941 -15.8977359898 27.5356864597 + O #6 2 1.1760401941 -15.8977359898 -27.5356864597 + O #7 1.1760401941 31.7954719795 0.0000000000 + + + Evaluation of 2e integral derivatives required 82.29 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0007132583 + FE#1 y 0.0000000000 + C #2 x 0.0014455970 + C #2 y -0.0000000000 + C #3 x -0.0038016927 + C #3 y 0.0009641644 + C #3 z -0.0016699817 + C #4 x -0.0019008463 + C #4 y -0.0009641644 + O #5 x 0.0029993192 + O #5 y -0.0000000000 + O #6 x 0.0013139207 + O #6 y -0.0019787968 + O #6 z 0.0034273766 + O #7 x 0.0006569604 + O #7 y 0.0019787968 + + + FE#1 -0.0007132583 0.0000000000 0.0000000000 + C #2 0.0014455970 -0.0000000000 0.0000000000 + C #3 1 -0.0019008463 0.0004820822 -0.0008349908 + C #3 2 -0.0019008463 0.0004820822 0.0008349908 + C #4 -0.0019008463 -0.0009641644 0.0000000000 + O #5 0.0029993192 -0.0000000000 0.0000000000 + O #6 1 0.0006569604 -0.0009893984 0.0017136883 + O #6 2 0.0006569604 -0.0009893984 -0.0017136883 + O #7 0.0006569604 0.0019787968 0.0000000000 + + + Molecular gradient norm 0.749E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.44771678 -1.13798275 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 84.87/ 51.44 seconds. +--executable xvdint finished with status 0 in 51.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000713258319980 0.000000000000127 0.000000000000000 + 0.001445597044964 -0.000000000000005 0.000000000000000 + -0.001900846330770 0.000482082190094 -0.000834990846539 + -0.001900846330770 0.000482082190094 0.000834990846539 + -0.001900846330804 -0.000964164379689 0.000000000000000 + 0.002999319150007 -0.000000000000001 0.000000000000000 + 0.000656960372351 -0.000989398392566 0.001713688284881 + 0.000656960372351 -0.000989398392566 -0.001713688284881 + 0.000656960372340 0.001978796784322 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .16233E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.358238365376825 0.001445597044999 + [rFeCE] 3.490492311667694 0.001040406283623 + [aCAxC] 1.611333579368392 0.004869788811058 + [rFeCE] 3.490492311667694 0.001040406283623 + [aCAxC] 1.611333579368392 0.004869788811058 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.490492311667694 0.001040406283623 + [aCAxC] 1.611333579368392 0.004869788811058 + [dnC ] -2.094395102393196 0.000000000000473 + [rFeOA] 5.552879704684500 0.002999319150042 + [aCAxC] 1.611333579368392 0.004869788811058 + [d0 ] 0.000000000000000 0.000000000000025 + [rFeOE] 5.674625030450660 -0.001991566641329 + [aCAxO] 1.590840511143918 -0.003502195232209 + [d0 ] 0.000000000000000 0.000000000000025 + [rFeOE] 5.674625030450660 -0.001991566641329 + [aCAxO] 1.590840511143918 -0.003502195232209 + [d0 ] 0.000000000000000 0.000000000000025 + [rFeOE] 5.674625030450660 -0.001991566641329 + [aCAxO] 1.590840511143918 -0.003502195232209 + [d0 ] -0.000000000000000 0.000000000000025 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.288320 0.343148 -0.053974 -0.311220 -0.314119 + rFeCE 0.343148 1.425700 -0.208666 -0.349263 -0.394814 + aCAxC -0.053974 -0.208666 0.782558 0.057293 0.182293 + rFeOA -0.311220 -0.349263 0.057293 1.309088 0.329394 + rFeOE -0.314119 -0.394814 0.182293 0.329394 1.362776 + aCAxO 0.063871 0.192443 -0.407144 -0.076589 -0.166540 + + aCAxO + rFeCA 0.063871 + rFeCE 0.192443 + aCAxC -0.407144 + rFeOA -0.076589 + rFeOE -0.166540 + aCAxO 0.560113 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.005304 0.297917 0.639251 0.291099 0.485181 + rFeCE 0.015167 -0.455670 -0.213269 0.604410 -0.284510 + aCAxC -0.598437 -0.577770 0.006948 0.001273 0.520627 + rFeOA -0.015760 -0.258354 0.678128 0.221293 -0.477825 + rFeOE -0.010251 0.348994 -0.292841 0.707797 0.191327 + aCAxO -0.800788 0.425732 -0.014594 -0.000991 -0.384289 + + 6 + rFeCA 0.427125 + rFeCE 0.548082 + aCAxC -0.192234 + rFeOA -0.442560 + rFeOE -0.504737 + aCAxO 0.172040 + The eigenvalues of the Hessian matrix: + 0.24814 0.86133 0.98554 0.99999 1.16122 2.47232 + Gradients along Hessian eigenvectors: + -0.00095 -0.01058 0.00374 -0.00025 0.00550 -0.00090 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00806. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0014455970 -0.0004317592 1.7771032030 1.7766714438 + rFeCE 0.0010404063 -0.0009265765 1.8470889771 1.8461624006 + aCAxC 0.0048697888 -0.3421301113 92.3226134855 91.9804833742 + rFeOA 0.0029993192 -0.0019315352 2.9384573802 2.9365258450 + rFeOE -0.0019915666 0.0013583955 3.0028822318 3.0042406273 + aCAxO -0.0035021952 0.1358526232 91.1484471670 91.2842997901 +-------------------------------------------------------------------------- + Minimum force: 0.001040406 / RMS force: 0.002947164 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303511698 0.0391654349 0.0391654349 + Rotational constants (in MHz): + 909.9053066308 1174.1503639556 1174.1503639556 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.70632492 0.00000000 -0.00000000 + C 6 2.65109754 0.00000000 -0.00000000 + C 6 -0.82689259 1.74332868 -3.01953385 + C 6 -0.82689259 -3.48665736 0.00000000 + C 6 -0.82689259 1.74332868 3.01953385 + O 8 4.84290471 0.00000000 -0.00000000 + O 8 -0.83357000 2.83788293 -4.91535741 + O 8 -0.83357000 -5.67576585 0.00000000 + O 8 -0.83357000 2.83788293 4.91535741 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77667 0.00000 + C [ 3] 1.84616 2.60607 0.00000 + C [ 4] 1.84616 2.60607 3.19574 0.00000 + C [ 5] 1.84616 2.60607 3.19574 3.19574 0.00000 + O [ 6] 2.93653 1.15985 3.52225 3.52225 3.52225 + O [ 7] 3.00424 3.52438 1.15843 4.23873 4.23873 + O [ 8] 3.00424 3.52438 4.23873 1.15843 4.23873 + O [ 9] 3.00424 3.52438 4.23873 4.23873 1.15843 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.24784 0.00000 + O [ 8] 4.24784 5.20219 0.00000 + O [ 9] 4.24784 5.20219 5.20219 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303511698 0.0391654349 0.0391654349 + Rotational constants (in MHz): + 909.9053066308 1174.1503639556 1174.1503639556 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.50/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.706324922261495 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.651097536434411 0.000000000000001 -0.000000000000001 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.826892588096085 1.743328680059649 -3.019533848155302 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.826892588096084 -3.486657360119298 0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.842904709905540 0.000000000000001 -0.000000000000002 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.833570000932729 2.837882925229831 -4.915357412430259 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.833570000932727 -5.675765850459664 0.000000000000005 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.1590759862 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.67/ 0.09 SECONDS. + @TWOEL-I, 11916250 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14775999 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7644470 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34336719. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 46.46/ 18.51 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 47.47/ 18.64 seconds. +--executable xvmol finished with status 0 in 18.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.53/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 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. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.217807893785903 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225857364013336 0.1611833772D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.225924354429935 0.1070008357D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.225936876749529 0.2220500409D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225941548589617 0.1137820732D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.225942102808858 0.1537402271D-02 + current occupation vector + 28 13 + 28 13 + 6 -1713.225942531905275 0.1126177904D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.225942649176886 0.6139953708D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.225942661421414 0.1289459040D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.225942666226274 0.1652823923D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.225942670651420 0.1645803823D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.225942671525900 0.9532738519D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.225942671601842 0.1160855510D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.225942671619123 0.1060147806D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.225942671621851 0.4511340110D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.225942671616849 0.2758148859D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.225942671613666 0.2091385087D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.225942671614121 0.1724564079D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.225942671651865 0.1581874808D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.225942671630946 0.5676503996D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.225942671635039 0.8113679789D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225942671625944 0.3487838391D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.225942671626854 0.3658282399D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.225942671620487 0.1156331981D-06 + current occupation vector + 28 13 + 28 13 + 24 -1713.225942671635039 0.9845289806D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225942671639132 0.1630024471D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.225942671639132 0.6746180503D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225942671630492 0.6659389928D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.225942671624580 0.1858785126D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225942671616849 0.2170707336D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.225942671625489 0.1931139693D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.225942671625035 0.4611662163D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225942671631401 0.1686398576D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.225942671637313 0.2343227834D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225942671624125 0.1729576038D-08 + current occupation vector + 28 13 + 28 13 + 35 -1713.225942671625944 0.3993587683D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.225942671628673 0.6430265209D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.225942671613666 0.4625770877D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.225942671628218 0.4948117471D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.225942671616849 0.4439337786D-09 + current occupation vector + 28 13 + 28 13 + 40 -1713.225942671630946 0.5023279570D-09 + current occupation vector + 28 13 + 28 13 + 41 -1713.225942671625944 0.3436064766D-09 + current occupation vector + 28 13 + 28 13 + 42 -1713.225942671635039 0.2562958734D-09 + current occupation vector + 28 13 + 28 13 + 43 -1713.225942671635039 0.3600537646D-09 + current occupation vector + 28 13 + 28 13 + 44 -1713.225942671619123 0.4534137510D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999872 + E(SCF)= -1713.225942671619123 0.5509848133D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3599817088 -7111.9666676954 A1 A' (1) + 2 2 -31.9278831647 -868.8018699439 A1 A' (1) + 3 3 -27.4139128521 -745.9704931138 A1 A' (1) + 4 98 -27.4042125007 -745.7065331323 E A'' (2) + 5 4 -27.4042125007 -745.7065331323 E A' (1) + 6 5 -20.6710599768 -562.4881383121 A1 A' (1) + 7 6 -20.6655603646 -562.3384862572 A' (1) + 8 99 -20.6655603646 -562.3384862572 A'' (2) + 9 7 -20.6655599749 -562.3384756528 A' (1) + 10 8 -11.3972106592 -310.1338689386 A1 A' (1) + 11 9 -11.3950722196 -310.0756790392 A' (1) + 12 100 -11.3950722196 -310.0756790392 A'' (2) + 13 10 -11.3950720354 -310.0756740269 A' (1) + 14 11 -4.1168083619 -112.0240507202 A1 A' (1) + 15 12 -2.7057690341 -73.6277185781 A1 A' (1) + 16 101 -2.6944016621 -73.3183966611 E A'' (2) + 17 13 -2.6944016621 -73.3183966610 E A' (1) + 18 14 -1.5079531274 -41.0334907000 A1 A' (1) + 19 15 -1.5027490104 -40.8918794755 A1 A' (1) + 20 16 -1.5026422072 -40.8889732126 E A' (1) + 21 102 -1.5026422072 -40.8889732126 E A'' (2) + 22 17 -0.8386676644 -22.8213073613 A1 A' (1) + 23 18 -0.8061052841 -21.9352399461 E A' (1) + 24 103 -0.8061052841 -21.9352399461 E A'' (2) + 25 19 -0.8035642488 -21.8660948596 A1 A' (1) + 26 20 -0.7031633259 -19.1340468533 A1 A' (1) + 27 21 -0.6551254206 -17.8268689958 E A' (1) + 28 104 -0.6551254206 -17.8268689958 E A'' (2) + 29 22 -0.6407120391 -17.4346609448 E A' (1) + 30 105 -0.6407120391 -17.4346609448 E A'' (2) + 31 23 -0.6356966590 -17.2981855139 A1 A' (1) + 32 106 -0.6310823440 -17.1726236188 A2 A'' (2) + 33 24 -0.6296770501 -17.1343836286 E A' (1) + 34 107 -0.6296770501 -17.1343836286 E A'' (2) + 35 25 -0.6164828399 -16.7753509168 E A' (1) + 36 108 -0.6164828399 -16.7753509167 E A'' (2) + 37 26 -0.5995318523 -16.3140910939 A1 A' (1) + 38 109 -0.4915183050 -13.3748930455 E A'' (2) + 39 27 -0.4915183050 -13.3748930455 E A' (1) + 40 110 -0.3328164214 -9.0563952452 E A'' (2) + 41 28 -0.3328164214 -9.0563952451 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0243836832 0.6635137517 A1 A' (1) + 43 30 0.0876734078 2.3857147138 A1 A' (1) + 44 31 0.1084587483 2.9513125829 E A' (1) + 45 111 0.1084587483 2.9513125829 E A'' (2) + 46 112 0.1138013033 3.0966908956 E A'' (2) + 47 32 0.1138013033 3.0966908956 E A' (1) + 48 33 0.1322142863 3.5977336344 A1 A' (1) + 49 113 0.1375744258 3.7435904466 A2 A'' (2) + 50 114 0.1547145058 4.2099957357 E A'' (2) + 51 34 0.1547145058 4.2099957357 E A' (1) + 52 35 0.1918537550 5.2206060843 E A' (1) + 53 115 0.1918537550 5.2206060843 E A'' (2) + 54 36 0.2543119110 6.9201789121 A1 A' (1) + 55 37 0.3014356259 8.2024803880 A1 A' (1) + 56 38 0.3645447982 9.9197682696 E A' (1) + 57 116 0.3645447982 9.9197682696 E A'' (2) + 58 117 0.3924775453 10.6798569610 E A'' (2) + 59 39 0.3924775453 10.6798569610 E A' (1) + 60 40 0.3970008096 10.8029412411 A1 A' (1) + 61 41 0.5180774012 14.0976027944 A1 A' (1) + 62 42 0.5363084954 14.5936960890 A1 A' (1) + 63 118 0.5380457407 14.6409689369 E A'' (2) + 64 43 0.5380457407 14.6409689370 E A' (1) + 65 119 0.6500265711 17.6881222471 E A'' (2) + 66 44 0.6500265711 17.6881222475 E A' (1) + 67 45 0.6727443119 18.3063034003 A1 A' (1) + 68 46 0.7207044137 19.6113641189 E A' (1) + 69 120 0.7207044137 19.6113641189 E A'' (2) + 70 121 0.7725744260 21.0228189103 A2 A'' (2) + 71 47 0.7800557355 21.2263956916 A1 A' (1) + 72 122 0.7953418259 21.6423513592 E A'' (2) + 73 48 0.7953418259 21.6423513593 E A' (1) + 74 49 0.8282133340 22.5368305694 A1 A' (1) + 75 123 0.8688961165 23.6438653605 E A'' (2) + 76 50 0.8688961165 23.6438653606 E A' (1) + 77 51 0.9101891657 24.7675063532 A1 A' (1) + 78 124 0.9231548682 25.1203210566 E A'' (2) + 79 52 0.9231548682 25.1203210568 E A' (1) + 80 53 0.9913251900 26.9753298195 A1 A' (1) + 81 54 1.0174185136 27.6853652522 A1 A' (1) + 82 55 1.0196167543 27.7451824213 E A' (1) + 83 125 1.0196167543 27.7451824213 E A'' (2) + 84 56 1.1755940911 31.9895415363 A1 A' (1) + 85 126 1.2286476099 33.4332011767 E A'' (2) + 86 57 1.2286476099 33.4332011768 E A' (1) + 87 127 1.2453725404 33.8883096731 E A'' (2) + 88 58 1.2453725404 33.8883096731 E A' (1) + 89 128 1.2805941668 34.8467388535 E A'' (2) + 90 59 1.2805941668 34.8467388535 E A' (1) + 91 129 1.2886484776 35.0659077916 A2 A'' (2) + 92 60 1.2922336850 35.1634662459 A1 A' (1) + 93 130 1.3003264346 35.3836811567 E A'' (2) + 94 61 1.3003264346 35.3836811567 E A' (1) + 95 131 1.3185490439 35.8795435657 A2 A'' (2) + 96 62 1.3290826882 36.1661785994 A1 A' (1) + 97 132 1.3521021943 36.7925712049 E A'' (2) + 98 63 1.3521021943 36.7925712049 E A' (1) + 99 133 1.4077312647 38.3063151674 E A'' (2) + 100 64 1.4077312647 38.3063151674 E A' (1) + 101 65 1.4345159868 39.0351645090 E A' (1) + 102 134 1.4345159868 39.0351645091 E A'' (2) + 103 135 1.4457283809 39.3402692649 A2 A'' (2) + 104 66 1.4812493273 40.3068433555 E A' (1) + 105 136 1.4812493273 40.3068433556 E A'' (2) + 106 67 1.5451959483 42.0469193762 A1 A' (1) + 107 137 1.5655233437 42.6000559268 E A'' (2) + 108 68 1.5655233437 42.6000559284 E A' (1) + 109 69 1.5751982639 42.8633238889 A1 A' (1) + 110 138 1.6845379590 45.8386082551 E A'' (2) + 111 70 1.6845379590 45.8386082552 E A' (1) + 112 71 1.7063628128 46.4324927198 A1 A' (1) + 113 139 1.7886325192 48.6711652428 E A'' (2) + 114 72 1.7886325193 48.6711652432 E A' (1) + 115 73 1.8007820573 49.0017709803 A1 A' (1) + 116 74 2.1039538557 57.2514950244 A1 A' (1) + 117 140 2.1068699561 57.3308461506 E A'' (2) + 118 75 2.1068699561 57.3308461506 E A' (1) + 119 76 2.1182887070 57.6415661573 A1 A' (1) + 120 77 2.1856519996 59.4746145401 E A' (1) + 121 141 2.1856519996 59.4746145401 E A'' (2) + 122 78 2.3104608832 62.8708369239 A1 A' (1) + 123 142 2.3993084814 65.2885029809 E A'' (2) + 124 79 2.3993084814 65.2885029811 E A' (1) + 125 80 2.8461149637 77.4467254778 A1 A' (1) + 126 143 2.9349616996 79.8643680714 A2 A'' (2) + 127 144 2.9350005252 79.8654245704 E A'' (2) + 128 81 2.9350005252 79.8654245704 E A' (1) + 129 82 2.9380013201 79.9470803502 E A' (1) + 130 145 2.9380013201 79.9470803502 E A'' (2) + 131 146 2.9393515193 79.9838211393 E A'' (2) + 132 83 2.9393515193 79.9838211393 E A' (1) + 133 84 2.9527041749 80.3471653694 A1 A' (1) + 134 85 3.0559343816 83.1562021030 A1 A' (1) + 135 147 3.0641645298 83.3801558197 E A'' (2) + 136 86 3.0641645298 83.3801558197 E A' (1) + 137 148 3.2313575314 87.9297086883 A2 A'' (2) + 138 87 3.2946638854 89.6523621602 E A' (1) + 139 149 3.2946638854 89.6523621602 E A'' (2) + 140 88 3.4789676141 94.6675215829 E A' (1) + 141 150 3.4789676141 94.6675215830 E A'' (2) + 142 89 3.4835577740 94.7924261833 A1 A' (1) + 143 151 3.5593268391 96.8542072652 E A'' (2) + 144 90 3.5593268391 96.8542072652 E A' (1) + 145 152 3.7362544533 101.6686524098 E A'' (2) + 146 91 3.7362544533 101.6686524098 E A' (1) + 147 92 3.8260805538 104.1129448687 A1 A' (1) + 148 93 3.8426492384 104.5638016984 E A' (1) + 149 153 3.8426492384 104.5638016984 E A'' (2) + 150 94 3.8451561171 104.6320173350 A1 A' (1) + 151 154 3.9362165056 107.1098964783 A2 A'' (2) + 152 155 4.1583211780 113.1536718736 E A'' (2) + 153 95 4.1583211780 113.1536718737 E A' (1) + 154 96 4.2833280530 116.5552818771 A1 A' (1) + 155 97 4.4914150031 122.2176156588 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 102.09/ 13.93 seconds. +--executable xvscf finished with status 0 in 13.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11916250 AO integrals were read. + 7477357 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7644470 AO integrals were read. + 5301300 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14775999 AO integrals were read. + 10289383 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5079531 1 70 2.1039539 1 + 2 -1.5027490 1 71 2.1068700 1 + 3 -1.5026422 1 72 2.1182887 1 + 4 -0.8386677 1 73 2.1856520 1 + 5 -0.8061053 1 74 2.3104609 1 + 6 -0.8035642 1 75 2.3993085 1 + 7 -0.7031633 1 76 2.8461150 1 + 8 -0.6551254 1 77 2.9350005 1 + 9 -0.6407120 1 78 2.9380013 1 + 10 -0.6356967 1 79 2.9393515 1 + 11 -0.6296771 1 80 2.9527042 1 + 12 -0.6164828 1 81 3.0559344 1 + 13 -0.5995319 1 82 3.0641645 1 + 14 -0.4915183 1 83 3.2946639 1 + 15 -0.3328164 1 84 3.4789676 1 + 16 -1.5026422 2 85 3.4835578 1 + 17 -0.8061053 2 86 3.5593268 1 + 18 -0.6551254 2 87 3.7362545 1 + 19 -0.6407120 2 88 3.8260806 1 + 20 -0.6310823 2 89 3.8426492 1 + 21 -0.6296771 2 90 3.8451561 1 + 22 -0.6164828 2 91 4.1583212 1 + 23 -0.4915183 2 92 4.2833281 1 + 24 -0.3328164 2 93 4.4914150 1 + 25 0.0243837 1 94 0.1084587 2 + 26 0.0876734 1 95 0.1138013 2 + 27 0.1084587 1 96 0.1375744 2 + 28 0.1138013 1 97 0.1547145 2 + 29 0.1322143 1 98 0.1918538 2 + 30 0.1547145 1 99 0.3645448 2 + 31 0.1918538 1 100 0.3924775 2 + 32 0.2543119 1 101 0.5380457 2 + 33 0.3014356 1 102 0.6500266 2 + 34 0.3645448 1 103 0.7207044 2 + 35 0.3924775 1 104 0.7725744 2 + 36 0.3970008 1 105 0.7953418 2 + 37 0.5180774 1 106 0.8688961 2 + 38 0.5363085 1 107 0.9231549 2 + 39 0.5380457 1 108 1.0196168 2 + 40 0.6500266 1 109 1.2286476 2 + 41 0.6727443 1 110 1.2453725 2 + 42 0.7207044 1 111 1.2805942 2 + 43 0.7800557 1 112 1.2886485 2 + 44 0.7953418 1 113 1.3003264 2 + 45 0.8282133 1 114 1.3185490 2 + 46 0.8688961 1 115 1.3521022 2 + 47 0.9101892 1 116 1.4077313 2 + 48 0.9231549 1 117 1.4345160 2 + 49 0.9913252 1 118 1.4457284 2 + 50 1.0174185 1 119 1.4812493 2 + 51 1.0196168 1 120 1.5655233 2 + 52 1.1755941 1 121 1.6845380 2 + 53 1.2286476 1 122 1.7886325 2 + 54 1.2453725 1 123 2.1068700 2 + 55 1.2805942 1 124 2.1856520 2 + 56 1.2922337 1 125 2.3993085 2 + 57 1.3003264 1 126 2.9349617 2 + 58 1.3290827 1 127 2.9350005 2 + 59 1.3521022 1 128 2.9380013 2 + 60 1.4077313 1 129 2.9393515 2 + 61 1.4345160 1 130 3.0641645 2 + 62 1.4812493 1 131 3.2313575 2 + 63 1.5451959 1 132 3.2946639 2 + 64 1.5655233 1 133 3.4789676 2 + 65 1.5751983 1 134 3.5593268 2 + 66 1.6845380 1 135 3.7362545 2 + 67 1.7063628 1 136 3.8426492 2 + 68 1.7886325 1 137 3.9362165 2 + 69 1.8007821 1 138 4.1583212 2 +------------------------------------------------------------------------ + -1.5079531274394657 -1.5027490103820111 -1.5026422071807035 -0.83866766440604756 -0.80610528408802795 -0.80356424876190580 -0.70316332587929942 -0.65512542062945733 -0.64071203909363983 -0.63569665899195937 -0.62967705010414832 -0.61648283992613551 -0.59953185231713868 -0.49151830500017157 -0.33281642142268908 -1.5026422071805723 -0.80610528408775461 -0.65512542062940682 -0.64071203909362318 -0.63108234397339436 -0.62967705010408348 -0.61648283992605302 -0.49151830500056570 -0.33281642142307044 2.4383683179520554E-002 8.7673407807182968E-002 0.10845874829355315 0.11380130330173940 0.13221428626201473 0.15471450583085353 0.19185375500816701 0.25431191095180655 0.30143562594351753 0.36454479817286894 0.39247754529882600 0.39700080963412893 0.51807740118028789 0.53630849540044656 0.53804574070119815 0.65002657113970541 0.67274431186420536 0.72070441368502625 0.78005573548274620 0.79534182592395897 0.82821333403605979 0.86889611648916909 0.91018916565735009 0.92315486822279735 0.99132519001223951 1.0174185136121705 1.0196167542610328 1.1755940911227527 1.2286476099112900 1.2453725404168574 1.2805941668320306 1.2922336850369751 1.3003264345867738 1.3290826882187732 1.3521021942947347 1.4077312646821489 1.4345159867557316 1.4812493272778142 1.5451959482586877 1.5655233437490699 1.5751982638599455 1.6845379590361738 1.7063628128429325 1.7886325192559336 1.8007820572729227 2.1039538557381912 2.1068699561448003 2.1182887069714815 2.1856519996012653 2.3104608832172753 2.3993084813581920 2.8461149637030019 2.9350005251987676 2.9380013200736550 2.9393515193088167 2.9527041748797274 3.0559343816028015 3.0641645297506881 3.2946638854155714 3.4789676140810917 3.4835577739615151 3.5593268391192008 3.7362544533399964 3.8260805537973646 3.8426492384197148 3.8451561170891768 4.1583211779567772 4.2833280529605871 4.4914150031356463 0.10845874829368485 0.11380130330141688 0.13757442580464341 0.15471450583046212 0.19185375500850280 0.36454479817333452 0.39247754529796319 0.53804574069790156 0.65002657112626516 0.72070441368519522 0.77257442597606085 0.79534182592258829 0.86889611648767662 0.92315486821736203 1.0196167542634476 1.2286476099090373 1.2453725404159759 1.2805941668319261 1.2886484775935267 1.3003264345867005 1.3185490439155660 1.3521021942939737 1.4077312646817608 1.4345159867563280 1.4457283808984234 1.4812493272806149 1.5655233436883340 1.6845379590329959 1.7886325192431234 2.1068699561442217 2.1856519996013222 2.3993084813515653 2.9349616995733667 2.9350005251986686 2.9380013200738619 2.9393515193086066 3.0641645297505882 3.2313575313581056 3.2946638854156030 3.4789676140813843 3.5593268391188788 3.7362544533398916 3.8426492384200635 3.9362165055633773 4.1583211779528915 + @CHECKOUT-I, Total execution time (CPU/WALL): 164.04/ 22.06 seconds. +--executable xvtran finished with status 0 in 22.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774741 + PPPH 8991624 + PPHH 1877853 + PHPH 988403 + PHHH 412544 + HHHH 22875 + + TOTAL 23068040 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225942671619 a.u. + E2(AA) = -0.273180673913 a.u. + E2(AB) = -1.214182557256 a.u. + E2(TOT) = -1.760543905082 a.u. + Total MP2 energy = -1714.986486576701 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07923 [ 24 24 97 97]-0.07923 [ 24 15 97 30]-0.05579 +[ 15 24 30 97]-0.05579 [ 23 15 94 30] 0.04501 [ 15 23 30 94] 0.04501 +[ 24 14 97 27] 0.04501 [ 14 24 27 97] 0.04501 [ 15 15 30 28]-0.04352 +[ 15 15 28 30]-0.04352 [ 24 24 97 95]-0.04352 [ 24 24 95 97]-0.04352 +[ 15 14 30 27] 0.04160 [ 14 15 27 30] 0.04160 [ 24 23 97 94] 0.04160 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6860935143. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.46/ 3.04 seconds. +--executable xintprc finished with status 0 in 3.07 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.760543905082 a.u. + The total correlation energy is -1.417611348507 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10267160E+00. + Largest element of DIIS residual : 0.10267160E+00. + The total correlation energy is -1.724267032360 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.89133203E-01. + Largest element of DIIS residual : 0.19500573E-01. + The total correlation energy is -1.599418836629 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38614813E-01. + Largest element of DIIS residual : 0.18562683E-01. + The total correlation energy is -1.603756981588 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10456676E-01. + Largest element of DIIS residual : 0.73008476E-02. + The total correlation energy is -1.622795203516 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.37293296E-02. + Largest element of DIIS residual : 0.34725557E-02. + The total correlation energy is -1.623956738285 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35496276E-02. + Largest element of DIIS residual : -0.25334749E-02. + The total correlation energy is -1.624979274641 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13216455E-02. + Largest element of DIIS residual : 0.85092361E-03. + The total correlation energy is -1.626867405222 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.78629161E-03. + Largest element of DIIS residual : -0.41414614E-03. + The total correlation energy is -1.626355100803 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.26304945E-03. + Largest element of DIIS residual : -0.16642670E-03. + The total correlation energy is -1.626284307523 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19519585E-03. + Largest element of DIIS residual : 0.11533350E-03. + The total correlation energy is -1.626459691611 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.85034312E-04. + Largest element of DIIS residual : 0.81016012E-04. + The total correlation energy is -1.626353741219 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52362240E-04. + Largest element of DIIS residual : 0.33404299E-04. + The total correlation energy is -1.626401641629 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.29345587E-04. + Largest element of DIIS residual : -0.22769537E-04. + The total correlation energy is -1.626417955750 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13866001E-04. + Largest element of DIIS residual : 0.12478895E-04. + The total correlation energy is -1.626404795212 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13912380E-04. + Largest element of DIIS residual : -0.75375241E-05. + The total correlation energy is -1.626405502553 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.90450058E-05. + Largest element of DIIS residual : 0.44928900E-05. + The total correlation energy is -1.626411103189 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.46455366E-05. + Largest element of DIIS residual : 0.34660352E-05. + The total correlation energy is -1.626404308324 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24631726E-05. + Largest element of DIIS residual : -0.21599289E-05. + The total correlation energy is -1.626407141772 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19345031E-05. + Largest element of DIIS residual : -0.18109939E-05. + The total correlation energy is -1.626406393024 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10466027E-05. + Largest element of DIIS residual : -0.98990403E-06. + The total correlation energy is -1.626405523099 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.99958612E-06. + Largest element of DIIS residual : -0.63639527E-06. + The total correlation energy is -1.626405277370 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.41278645E-06. + Largest element of DIIS residual : -0.34980332E-06. + The total correlation energy is -1.626405473286 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.23089713E-06. + Largest element of DIIS residual : -0.14395498E-06. + The total correlation energy is -1.626405015937 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10588391E-06. + Largest element of DIIS residual : 0.17550826E-06. + The total correlation energy is -1.626405226442 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.18847413E-06. + Largest element of DIIS residual : -0.83062929E-07. + The total correlation energy is -1.626405116795 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.53090561E-07. + Largest element of DIIS residual : 0.66613900E-07. + The total correlation energy is -1.626405083463 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.73923811E-07. + Largest element of DIIS residual : -0.35068560E-07. + The total correlation energy is -1.626405091902 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31942124E-07. + Largest element of DIIS residual : 0.31519330E-07. + The total correlation energy is -1.626405118688 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.21849013E-07. + Largest element of DIIS residual : 0.19912094E-07. + The total correlation energy is -1.626405099215 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.16767014E-07. + Largest element of DIIS residual : 0.20869791E-07. + The total correlation energy is -1.626405120754 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.83772464E-08. + Largest element of DIIS residual : 0.74029176E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.626405116152 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 27 ] 0.11667 [ 23 94 ] 0.11667 [ 13 33 ] 0.07876 +[ 13 25 ] 0.06949 [ 13 32 ]-0.06844 [ 14 28 ]-0.05823 +[ 23 95 ]-0.05823 [ 10 32 ] 0.05272 [ 8 27 ]-0.05110 +[ 18 94 ]-0.05110 [ 20 96 ] 0.05052 [ 13 36 ] 0.04542 +[ 10 33 ]-0.04319 [ 13 29 ] 0.04227 [ 18 95 ] 0.04103 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3070140019. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05918 [ 24 24 97 97]-0.05918 [ 14 14 27 27]-0.03718 +[ 23 23 94 94]-0.03718 [ 24 24 97 95]-0.03086 [ 24 24 95 97]-0.03086 +[ 15 15 30 28]-0.03086 [ 15 15 28 30]-0.03086 [ 23 15 94 30] 0.03076 +[ 15 23 30 94] 0.03076 [ 24 14 97 27] 0.03076 [ 14 24 27 97] 0.03076 +[ 24 15 97 30]-0.02893 [ 15 24 30 97]-0.02893 [ 20 20 96 96]-0.02855 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805772850. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.760543905082 -1714.986486576701 DIIS + 1 -1.417611348507 -1714.643554020126 DIIS + 2 -1.724267032360 -1714.950209703979 DIIS + 3 -1.599418836629 -1714.825361508248 DIIS + 4 -1.603756981588 -1714.829699653207 DIIS + 5 -1.622795203516 -1714.848737875135 DIIS + 6 -1.623956738285 -1714.849899409904 DIIS + 7 -1.624979274641 -1714.850921946260 DIIS + 8 -1.626867405222 -1714.852810076841 DIIS + 9 -1.626355100803 -1714.852297772422 DIIS + 10 -1.626284307523 -1714.852226979143 DIIS + 11 -1.626459691611 -1714.852402363230 DIIS + 12 -1.626353741219 -1714.852296412839 DIIS + 13 -1.626401641629 -1714.852344313249 DIIS + 14 -1.626417955750 -1714.852360627369 DIIS + 15 -1.626404795212 -1714.852347466832 DIIS + 16 -1.626405502553 -1714.852348174172 DIIS + 17 -1.626411103189 -1714.852353774808 DIIS + 18 -1.626404308324 -1714.852346979943 DIIS + 19 -1.626407141772 -1714.852349813391 DIIS + 20 -1.626406393024 -1714.852349064643 DIIS + 21 -1.626405523099 -1714.852348194719 DIIS + 22 -1.626405277370 -1714.852347948989 DIIS + 23 -1.626405473286 -1714.852348144905 DIIS + 24 -1.626405015937 -1714.852347687556 DIIS + 25 -1.626405226442 -1714.852347898061 DIIS + 26 -1.626405116795 -1714.852347788414 DIIS + 27 -1.626405083463 -1714.852347755082 DIIS + 28 -1.626405091902 -1714.852347763521 DIIS + 29 -1.626405118688 -1714.852347790307 DIIS + 30 -1.626405099215 -1714.852347770834 DIIS + 31 -1.626405116152 -1714.852347787771 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852347787771 + E(CCSD + T(CCSD)) = -1714.982624527930 + E(CCSD(T)) = -1714.949041494437 + @CHECKOUT-I, Total execution time (CPU/WALL): 27622.80/ 883.01 seconds. +--executable xvcc finished with status 0 in 883.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.65782292E-01. + Largest element of DIIS residual : -0.65782292E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.60725505E-01. + Largest element of DIIS residual : -0.73623423E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.74333297E-02. + Largest element of DIIS residual : 0.24013251E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16855770E-02. + Largest element of DIIS residual : -0.17767164E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.70597449E-03. + Largest element of DIIS residual : 0.57858832E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45644181E-03. + Largest element of DIIS residual : -0.42685194E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.19980408E-03. + Largest element of DIIS residual : -0.14522633E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.82851530E-04. + Largest element of DIIS residual : 0.81210825E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51438547E-04. + Largest element of DIIS residual : -0.51342017E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27665578E-04. + Largest element of DIIS residual : 0.27752154E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19954969E-04. + Largest element of DIIS residual : -0.13872981E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.68812399E-05. + Largest element of DIIS residual : -0.45217016E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.60969862E-05. + Largest element of DIIS residual : -0.46946399E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31193778E-05. + Largest element of DIIS residual : -0.39145939E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.17949785E-05. + Largest element of DIIS residual : 0.13646855E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14478991E-05. + Largest element of DIIS residual : -0.93231346E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55413593E-06. + Largest element of DIIS residual : 0.38873224E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.32992183E-06. + Largest element of DIIS residual : -0.30873024E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21236621E-06. + Largest element of DIIS residual : -0.15453981E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19080103E-06. + Largest element of DIIS residual : 0.16287314E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.55049884E-07. + Largest element of DIIS residual : -0.48788546E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32003036E-07. + Largest element of DIIS residual : 0.19027211E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.17407644E-07. + Largest element of DIIS residual : -0.14674229E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.96195151E-08. + Largest element of DIIS residual : -0.93964473E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1949.56/ 67.56 seconds. +--executable xlambda finished with status 0 in 67.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225942671619123 0.0000000000D+00 + + + calling reload -8899717456798 -8899717456953 -8899717426309 -8899717402284 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999872 + E(SCF)= -1713.225942671619123 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3599817088 -7111.9666676954 A1 A' (1) + 2 2 -31.9278831647 -868.8018699439 A1 A' (1) + 3 3 -27.4139128521 -745.9704931138 A1 A' (1) + 4 98 -27.4042125007 -745.7065331323 E A'' (2) + 5 4 -27.4042125007 -745.7065331323 E A' (1) + 6 5 -20.6710599768 -562.4881383121 A1 A' (1) + 7 6 -20.6655603646 -562.3384862572 A' (1) + 8 99 -20.6655603646 -562.3384862572 A'' (2) + 9 7 -20.6655599749 -562.3384756528 A' (1) + 10 8 -11.3972106592 -310.1338689386 A1 A' (1) + 11 9 -11.3950722196 -310.0756790392 A' (1) + 12 100 -11.3950722196 -310.0756790392 A'' (2) + 13 10 -11.3950720354 -310.0756740269 A' (1) + 14 11 -4.1168083619 -112.0240507202 A1 A' (1) + 15 12 -2.7057690341 -73.6277185781 A1 A' (1) + 16 101 -2.6944016621 -73.3183966611 E A'' (2) + 17 13 -2.6944016621 -73.3183966610 E A' (1) + 18 14 -1.5079531274 -41.0334907000 A1 A' (1) + 19 15 -1.5027490104 -40.8918794755 A1 A' (1) + 20 16 -1.5026422072 -40.8889732126 E A' (1) + 21 102 -1.5026422072 -40.8889732126 E A'' (2) + 22 17 -0.8386676644 -22.8213073613 A1 A' (1) + 23 18 -0.8061052841 -21.9352399461 E A' (1) + 24 103 -0.8061052841 -21.9352399461 E A'' (2) + 25 19 -0.8035642488 -21.8660948596 A1 A' (1) + 26 20 -0.7031633259 -19.1340468533 A1 A' (1) + 27 21 -0.6551254206 -17.8268689958 E A' (1) + 28 104 -0.6551254206 -17.8268689958 E A'' (2) + 29 22 -0.6407120391 -17.4346609448 E A' (1) + 30 105 -0.6407120391 -17.4346609448 E A'' (2) + 31 23 -0.6356966590 -17.2981855139 A1 A' (1) + 32 106 -0.6310823440 -17.1726236188 A2 A'' (2) + 33 24 -0.6296770501 -17.1343836286 E A' (1) + 34 107 -0.6296770501 -17.1343836286 E A'' (2) + 35 25 -0.6164828399 -16.7753509168 E A' (1) + 36 108 -0.6164828399 -16.7753509167 E A'' (2) + 37 26 -0.5995318523 -16.3140910939 A1 A' (1) + 38 109 -0.4915183050 -13.3748930455 E A'' (2) + 39 27 -0.4915183050 -13.3748930455 E A' (1) + 40 110 -0.3328164214 -9.0563952452 E A'' (2) + 41 28 -0.3328164214 -9.0563952451 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0243836832 0.6635137517 A1 A' (1) + 43 30 0.0876734078 2.3857147138 A1 A' (1) + 44 31 0.1084587483 2.9513125829 E A' (1) + 45 111 0.1084587483 2.9513125829 E A'' (2) + 46 112 0.1138013033 3.0966908956 E A'' (2) + 47 32 0.1138013033 3.0966908956 E A' (1) + 48 33 0.1322142863 3.5977336344 A1 A' (1) + 49 113 0.1375744258 3.7435904466 A2 A'' (2) + 50 114 0.1547145058 4.2099957357 E A'' (2) + 51 34 0.1547145058 4.2099957357 E A' (1) + 52 35 0.1918537550 5.2206060843 E A' (1) + 53 115 0.1918537550 5.2206060843 E A'' (2) + 54 36 0.2543119110 6.9201789121 A1 A' (1) + 55 37 0.3014356259 8.2024803880 A1 A' (1) + 56 38 0.3645447982 9.9197682696 E A' (1) + 57 116 0.3645447982 9.9197682696 E A'' (2) + 58 117 0.3924775453 10.6798569610 E A'' (2) + 59 39 0.3924775453 10.6798569610 E A' (1) + 60 40 0.3970008096 10.8029412411 A1 A' (1) + 61 41 0.5180774012 14.0976027944 A1 A' (1) + 62 42 0.5363084954 14.5936960890 A1 A' (1) + 63 118 0.5380457407 14.6409689369 E A'' (2) + 64 43 0.5380457407 14.6409689370 E A' (1) + 65 119 0.6500265711 17.6881222471 E A'' (2) + 66 44 0.6500265711 17.6881222475 E A' (1) + 67 45 0.6727443119 18.3063034003 A1 A' (1) + 68 46 0.7207044137 19.6113641189 E A' (1) + 69 120 0.7207044137 19.6113641189 E A'' (2) + 70 121 0.7725744260 21.0228189103 A2 A'' (2) + 71 47 0.7800557355 21.2263956916 A1 A' (1) + 72 122 0.7953418259 21.6423513592 E A'' (2) + 73 48 0.7953418259 21.6423513593 E A' (1) + 74 49 0.8282133340 22.5368305694 A1 A' (1) + 75 123 0.8688961165 23.6438653605 E A'' (2) + 76 50 0.8688961165 23.6438653606 E A' (1) + 77 51 0.9101891657 24.7675063532 A1 A' (1) + 78 124 0.9231548682 25.1203210566 E A'' (2) + 79 52 0.9231548682 25.1203210568 E A' (1) + 80 53 0.9913251900 26.9753298195 A1 A' (1) + 81 54 1.0174185136 27.6853652522 A1 A' (1) + 82 55 1.0196167543 27.7451824213 E A' (1) + 83 125 1.0196167543 27.7451824213 E A'' (2) + 84 56 1.1755940911 31.9895415363 A1 A' (1) + 85 126 1.2286476099 33.4332011767 E A'' (2) + 86 57 1.2286476099 33.4332011768 E A' (1) + 87 127 1.2453725404 33.8883096731 E A'' (2) + 88 58 1.2453725404 33.8883096731 E A' (1) + 89 128 1.2805941668 34.8467388535 E A'' (2) + 90 59 1.2805941668 34.8467388535 E A' (1) + 91 129 1.2886484776 35.0659077916 A2 A'' (2) + 92 60 1.2922336850 35.1634662459 A1 A' (1) + 93 130 1.3003264346 35.3836811567 E A'' (2) + 94 61 1.3003264346 35.3836811567 E A' (1) + 95 131 1.3185490439 35.8795435657 A2 A'' (2) + 96 62 1.3290826882 36.1661785994 A1 A' (1) + 97 132 1.3521021943 36.7925712049 E A'' (2) + 98 63 1.3521021943 36.7925712049 E A' (1) + 99 133 1.4077312647 38.3063151674 E A'' (2) + 100 64 1.4077312647 38.3063151674 E A' (1) + 101 65 1.4345159868 39.0351645090 E A' (1) + 102 134 1.4345159868 39.0351645091 E A'' (2) + 103 135 1.4457283809 39.3402692649 A2 A'' (2) + 104 66 1.4812493273 40.3068433555 E A' (1) + 105 136 1.4812493273 40.3068433556 E A'' (2) + 106 67 1.5451959483 42.0469193762 A1 A' (1) + 107 137 1.5655233437 42.6000559268 E A'' (2) + 108 68 1.5655233437 42.6000559284 E A' (1) + 109 69 1.5751982639 42.8633238889 A1 A' (1) + 110 138 1.6845379590 45.8386082551 E A'' (2) + 111 70 1.6845379590 45.8386082552 E A' (1) + 112 71 1.7063628128 46.4324927198 A1 A' (1) + 113 139 1.7886325192 48.6711652428 E A'' (2) + 114 72 1.7886325193 48.6711652432 E A' (1) + 115 73 1.8007820573 49.0017709803 A1 A' (1) + 116 74 2.1039538557 57.2514950244 A1 A' (1) + 117 140 2.1068699561 57.3308461506 E A'' (2) + 118 75 2.1068699561 57.3308461506 E A' (1) + 119 76 2.1182887070 57.6415661573 A1 A' (1) + 120 77 2.1856519996 59.4746145401 E A' (1) + 121 141 2.1856519996 59.4746145401 E A'' (2) + 122 78 2.3104608832 62.8708369239 A1 A' (1) + 123 142 2.3993084814 65.2885029809 E A'' (2) + 124 79 2.3993084814 65.2885029811 E A' (1) + 125 80 2.8461149637 77.4467254778 A1 A' (1) + 126 143 2.9349616996 79.8643680714 A2 A'' (2) + 127 144 2.9350005252 79.8654245704 E A'' (2) + 128 81 2.9350005252 79.8654245704 E A' (1) + 129 82 2.9380013201 79.9470803502 E A' (1) + 130 145 2.9380013201 79.9470803502 E A'' (2) + 131 146 2.9393515193 79.9838211393 E A'' (2) + 132 83 2.9393515193 79.9838211393 E A' (1) + 133 84 2.9527041749 80.3471653694 A1 A' (1) + 134 85 3.0559343816 83.1562021030 A1 A' (1) + 135 147 3.0641645298 83.3801558197 E A'' (2) + 136 86 3.0641645298 83.3801558197 E A' (1) + 137 148 3.2313575314 87.9297086883 A2 A'' (2) + 138 87 3.2946638854 89.6523621602 E A' (1) + 139 149 3.2946638854 89.6523621602 E A'' (2) + 140 88 3.4789676141 94.6675215829 E A' (1) + 141 150 3.4789676141 94.6675215830 E A'' (2) + 142 89 3.4835577740 94.7924261833 A1 A' (1) + 143 151 3.5593268391 96.8542072652 E A'' (2) + 144 90 3.5593268391 96.8542072652 E A' (1) + 145 152 3.7362544533 101.6686524098 E A'' (2) + 146 91 3.7362544533 101.6686524098 E A' (1) + 147 92 3.8260805538 104.1129448687 A1 A' (1) + 148 93 3.8426492384 104.5638016984 E A' (1) + 149 153 3.8426492384 104.5638016984 E A'' (2) + 150 94 3.8451561171 104.6320173350 A1 A' (1) + 151 154 3.9362165056 107.1098964783 A2 A'' (2) + 152 155 4.1583211780 113.1536718736 E A'' (2) + 153 95 4.1583211780 113.1536718737 E A' (1) + 154 96 4.2833280530 116.5552818771 A1 A' (1) + 155 97 4.4914150031 122.2176156588 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.36/ 0.71 seconds. +--executable xvscf finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11916250 AO integrals were read. + 12749644 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7644470 AO integrals were read. + 8129218 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14775999 AO integrals were read. + 15821493 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3599817 1 79 1.4812493 1 + 2 -31.9278832 1 80 1.5451959 1 + 3 -27.4139129 1 81 1.5655233 1 + 4 -27.4042125 1 82 1.5751983 1 + 5 -20.6710600 1 83 1.6845380 1 + 6 -20.6655604 1 84 1.7063628 1 + 7 -20.6655600 1 85 1.7886325 1 + 8 -11.3972107 1 86 1.8007821 1 + 9 -11.3950722 1 87 2.1039539 1 + 10 -11.3950720 1 88 2.1068700 1 + 11 -4.1168084 1 89 2.1182887 1 + 12 -2.7057690 1 90 2.1856520 1 + 13 -2.6944017 1 91 2.3104609 1 + 14 -1.5079531 1 92 2.3993085 1 + 15 -1.5027490 1 93 2.8461150 1 + 16 -1.5026422 1 94 2.9350005 1 + 17 -0.8386677 1 95 2.9380013 1 + 18 -0.8061053 1 96 2.9393515 1 + 19 -0.8035642 1 97 2.9527042 1 + 20 -0.7031633 1 98 3.0559344 1 + 21 -0.6551254 1 99 3.0641645 1 + 22 -0.6407120 1 100 3.2946639 1 + 23 -0.6356967 1 101 3.4789676 1 + 24 -0.6296771 1 102 3.4835578 1 + 25 -0.6164828 1 103 3.5593268 1 + 26 -0.5995319 1 104 3.7362545 1 + 27 -0.4915183 1 105 3.8260806 1 + 28 -0.3328164 1 106 3.8426492 1 + 29 -27.4042125 2 107 3.8451561 1 + 30 -20.6655604 2 108 4.1583212 1 + 31 -11.3950722 2 109 4.2833281 1 + 32 -2.6944017 2 110 4.4914150 1 + 33 -1.5026422 2 111 0.1084587 2 + 34 -0.8061053 2 112 0.1138013 2 + 35 -0.6551254 2 113 0.1375744 2 + 36 -0.6407120 2 114 0.1547145 2 + 37 -0.6310823 2 115 0.1918538 2 + 38 -0.6296771 2 116 0.3645448 2 + 39 -0.6164828 2 117 0.3924775 2 + 40 -0.4915183 2 118 0.5380457 2 + 41 -0.3328164 2 119 0.6500266 2 + 42 0.0243837 1 120 0.7207044 2 + 43 0.0876734 1 121 0.7725744 2 + 44 0.1084587 1 122 0.7953418 2 + 45 0.1138013 1 123 0.8688961 2 + 46 0.1322143 1 124 0.9231549 2 + 47 0.1547145 1 125 1.0196168 2 + 48 0.1918538 1 126 1.2286476 2 + 49 0.2543119 1 127 1.2453725 2 + 50 0.3014356 1 128 1.2805942 2 + 51 0.3645448 1 129 1.2886485 2 + 52 0.3924775 1 130 1.3003264 2 + 53 0.3970008 1 131 1.3185490 2 + 54 0.5180774 1 132 1.3521022 2 + 55 0.5363085 1 133 1.4077313 2 + 56 0.5380457 1 134 1.4345160 2 + 57 0.6500266 1 135 1.4457284 2 + 58 0.6727443 1 136 1.4812493 2 + 59 0.7207044 1 137 1.5655233 2 + 60 0.7800557 1 138 1.6845380 2 + 61 0.7953418 1 139 1.7886325 2 + 62 0.8282133 1 140 2.1068700 2 + 63 0.8688961 1 141 2.1856520 2 + 64 0.9101892 1 142 2.3993085 2 + 65 0.9231549 1 143 2.9349617 2 + 66 0.9913252 1 144 2.9350005 2 + 67 1.0174185 1 145 2.9380013 2 + 68 1.0196168 1 146 2.9393515 2 + 69 1.1755941 1 147 3.0641645 2 + 70 1.2286476 1 148 3.2313575 2 + 71 1.2453725 1 149 3.2946639 2 + 72 1.2805942 1 150 3.4789676 2 + 73 1.2922337 1 151 3.5593268 2 + 74 1.3003264 1 152 3.7362545 2 + 75 1.3290827 1 153 3.8426492 2 + 76 1.3521022 1 154 3.9362165 2 + 77 1.4077313 1 155 4.1583212 2 + 78 1.4345160 1 +------------------------------------------------------------------------ + -261.35998170880993 -31.927883164656620 -27.413912852141252 -27.404212500726270 -20.671059976763651 -20.665560364607888 -20.665559974902365 -11.397210659220478 -11.395072219634903 -11.395072035436247 -4.1168083619088769 -2.7057690340754101 -2.6944016621017508 -1.5079531274394657 -1.5027490103820111 -1.5026422071807035 -0.83866766440604756 -0.80610528408802795 -0.80356424876190580 -0.70316332587929942 -0.65512542062945733 -0.64071203909363983 -0.63569665899195937 -0.62967705010414832 -0.61648283992613551 -0.59953185231713868 -0.49151830500017157 -0.33281642142268908 -27.404212500726636 -20.665560364607579 -11.395072219634702 -2.6944016621019253 -1.5026422071805723 -0.80610528408775461 -0.65512542062940682 -0.64071203909362318 -0.63108234397339436 -0.62967705010408348 -0.61648283992605302 -0.49151830500056570 -0.33281642142307044 2.4383683179520554E-002 8.7673407807182968E-002 0.10845874829355315 0.11380130330173940 0.13221428626201473 0.15471450583085353 0.19185375500816701 0.25431191095180655 0.30143562594351753 0.36454479817286894 0.39247754529882600 0.39700080963412893 0.51807740118028789 0.53630849540044656 0.53804574070119815 0.65002657113970541 0.67274431186420536 0.72070441368502625 0.78005573548274620 0.79534182592395897 0.82821333403605979 0.86889611648916909 0.91018916565735009 0.92315486822279735 0.99132519001223951 1.0174185136121705 1.0196167542610328 1.1755940911227527 1.2286476099112900 1.2453725404168574 1.2805941668320306 1.2922336850369751 1.3003264345867738 1.3290826882187732 1.3521021942947347 1.4077312646821489 1.4345159867557316 1.4812493272778142 1.5451959482586877 1.5655233437490699 1.5751982638599455 1.6845379590361738 1.7063628128429325 1.7886325192559336 1.8007820572729227 2.1039538557381912 2.1068699561448003 2.1182887069714815 2.1856519996012653 2.3104608832172753 2.3993084813581920 2.8461149637030019 2.9350005251987676 2.9380013200736550 2.9393515193088167 2.9527041748797274 3.0559343816028015 3.0641645297506881 3.2946638854155714 3.4789676140810917 3.4835577739615151 3.5593268391192008 3.7362544533399964 3.8260805537973646 3.8426492384197148 3.8451561170891768 4.1583211779567772 4.2833280529605871 4.4914150031356463 0.10845874829368485 0.11380130330141688 0.13757442580464341 0.15471450583046212 0.19185375500850280 0.36454479817333452 0.39247754529796319 0.53804574069790156 0.65002657112626516 0.72070441368519522 0.77257442597606085 0.79534182592258829 0.86889611648767662 0.92315486821736203 1.0196167542634476 1.2286476099090373 1.2453725404159759 1.2805941668319261 1.2886484775935267 1.3003264345867005 1.3185490439155660 1.3521021942939737 1.4077312646817608 1.4345159867563280 1.4457283808984234 1.4812493272806149 1.5655233436883340 1.6845379590329959 1.7886325192431234 2.1068699561442217 2.1856519996013222 2.3993084813515653 2.9349616995733667 2.9350005251986686 2.9380013200738619 2.9393515193086066 3.0641645297505882 3.2313575313581056 3.2946638854156030 3.4789676140813843 3.5593268391188788 3.7362544533398916 3.8426492384200635 3.9362165055633773 4.1583211779528915 + @CHECKOUT-I, Total execution time (CPU/WALL): 215.44/ 26.63 seconds. +--executable xvtran finished with status 0 in 26.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774741 + PPPH 15377962 + PPHH 5490313 + PHPH 2842071 + PHHH 2027219 + HHHH 188049 + + TOTAL 36700355 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.57/ 4.32 seconds. +--executable xintprc finished with status 0 in 4.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.52/ 2.53 seconds. +--executable xfillfc finished with status 0 in 2.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98363 1.98351 1.98351 1.98340 1.96546 1.96543 1.96543 + 1.96421 1.95343 1.94246 1.94246 1.94184 1.94184 1.93978 1.93857 + 1.93857 1.93428 1.93314 1.93314 1.91663 1.90729 1.90729 1.87580 + 1.87580 0.12266 0.12266 0.10244 0.10244 0.08662 0.07823 0.07041 + 0.06771 0.06771 0.02771 0.02623 0.02623 0.02401 0.02350 0.02350 + 0.02129 0.01709 0.01709 0.01240 0.01210 0.01210 0.01170 0.01153 + 0.00932 0.00932 0.00932 0.00873 0.00873 0.00831 0.00801 0.00801 + 0.00791 0.00791 0.00790 0.00770 0.00770 0.00697 0.00686 0.00658 + 0.00658 0.00588 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00443 0.00442 0.00442 0.00431 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00260 0.00260 0.00241 0.00241 0.00234 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00113 0.00113 0.00100 0.00096 0.00092 0.00088 0.00088 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 444.66/ 23.51 seconds. +--executable xdens finished with status 0 in 23.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.23/ 5.08 seconds. +--executable xanti finished with status 0 in 5.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 228.89/ 7.79 seconds. +--executable xbcktrn finished with status 0 in 7.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3611477573 + FE#1 y -0.0000000000 + C #2 x 1.3468411614 + C #2 y -0.0000000000 + C #3 x -0.0262946775 + C #3 y 1.4403640872 + C #3 z -2.4947837804 + C #4 x -0.0131473388 + C #4 y -1.4403640872 + O #5 x -1.6944969204 + O #5 y -0.0000000000 + O #6 x 0.0173000120 + O #6 y -1.6991788860 + O #6 z 2.9430641618 + O #7 x 0.0086500060 + O #7 y 1.6991788860 + + + FE#1 0.3611477573 -0.0000000000 0.0000000000 + C #2 1.3468411614 -0.0000000000 0.0000000000 + C #3 1 -0.0131473388 0.7201820436 -1.2473918902 + C #3 2 -0.0131473388 0.7201820436 1.2473918902 + C #4 -0.0131473388 -1.4403640872 0.0000000000 + O #5 -1.6944969204 -0.0000000000 0.0000000000 + O #6 1 0.0086500060 -0.8495894430 1.4715320809 + O #6 2 0.0086500060 -0.8495894430 -1.4715320809 + O #7 0.0086500060 1.6991788860 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -41.4979953479 + FE#1 y 0.0000000003 + C #2 x 4.6160948710 + C #2 y -0.0000000000 + C #3 x -7.7557355280 + C #3 y 2.6616206903 + C #3 z -4.6100622666 + C #4 x -3.8778677639 + C #4 y -2.6616206905 + O #5 x 57.5239771912 + O #5 y 0.0000000000 + O #6 x -6.0056489482 + O #6 y 54.8679634795 + O #6 z -95.0341004543 + O #7 x -3.0028244741 + O #7 y -54.8679634795 + + + FE#1 -41.4979953479 0.0000000003 0.0000000000 + C #2 4.6160948710 -0.0000000000 0.0000000000 + C #3 1 -3.8778677640 1.3308103452 -2.3050311333 + C #3 2 -3.8778677640 1.3308103452 2.3050311333 + C #4 -3.8778677639 -2.6616206905 0.0000000000 + O #5 57.5239771912 0.0000000000 0.0000000000 + O #6 1 -3.0028244741 27.4339817397 -47.5170502272 + O #6 2 -3.0028244741 27.4339817397 47.5170502272 + O #7 -3.0028244741 -54.8679634795 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1075540916 + FE#1 y 0.0000000000 + C #2 x 0.7120240452 + C #2 y 0.0000000000 + C #3 x -0.0391694190 + C #3 y 0.7095729256 + C #3 z -1.2290163588 + C #4 x -0.0195847095 + C #4 y -0.7095729256 + O #5 x -0.7769831197 + O #5 y -0.0000000000 + O #6 x 0.0107727409 + O #6 y -0.7802221472 + O #6 z 1.3513844002 + O #7 x 0.0053863705 + O #7 y 0.7802221472 + + + FE#1 0.1075540916 0.0000000000 0.0000000000 + C #2 0.7120240452 0.0000000000 0.0000000000 + C #3 1 -0.0195847095 0.3547864628 -0.6145081794 + C #3 2 -0.0195847095 0.3547864628 0.6145081794 + C #4 -0.0195847095 -0.7095729256 0.0000000000 + O #5 -0.7769831197 -0.0000000000 0.0000000000 + O #6 1 0.0053863705 -0.3901110736 0.6756922001 + O #6 2 0.0053863705 -0.3901110736 -0.6756922001 + O #7 0.0053863705 0.7802221472 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.81599454 -4.61579851 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.34 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.1937250227 + FE#1 y -0.0000000003 + C #2 x 2.0195285430 + C #2 y 0.0000000000 + C #3 x 3.0574912578 + C #3 y 2.4892108475 + C #3 z -4.3114396582 + C #4 x 1.5287456288 + C #4 y -2.4892108473 + O #5 x -33.4302142646 + O #5 y -0.0000000000 + O #6 x 3.0871492082 + O #6 y -31.7619809443 + O #6 z 55.0133647446 + O #7 x 1.5435746041 + O #7 y 31.7619809443 + + + FE#1 22.1937250227 -0.0000000003 0.0000000000 + C #2 2.0195285430 0.0000000000 0.0000000000 + C #3 1 1.5287456289 1.2446054238 -2.1557198291 + C #3 2 1.5287456289 1.2446054238 2.1557198291 + C #4 1.5287456288 -2.4892108473 0.0000000000 + O #5 -33.4302142646 -0.0000000000 0.0000000000 + O #6 1 1.5435746041 -15.8809904721 27.5066823723 + O #6 2 1.5435746041 -15.8809904721 -27.5066823723 + O #7 1.5435746041 31.7619809443 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.48 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0045109910 + FE#1 y 0.0000000000 + C #2 x 0.0034847497 + C #2 y -0.0000000000 + C #3 x 0.0009368926 + C #3 y -0.0019963218 + C #3 z 0.0034577307 + C #4 x 0.0004684463 + C #4 y 0.0019963218 + O #5 x 0.0003061675 + O #5 y 0.0000000000 + O #6 x -0.0004568434 + O #6 y 0.0012075810 + O #6 z -0.0020915917 + O #7 x -0.0002284217 + O #7 y -0.0012075810 + + + FE#1 -0.0045109910 0.0000000000 0.0000000000 + C #2 0.0034847497 -0.0000000000 0.0000000000 + C #3 1 0.0004684463 -0.0009981609 0.0017288654 + C #3 2 0.0004684463 -0.0009981609 -0.0017288654 + C #4 0.0004684463 0.0019963218 0.0000000000 + O #5 0.0003061675 0.0000000000 0.0000000000 + O #6 1 -0.0002284217 0.0006037905 -0.0010457958 + O #6 2 -0.0002284217 0.0006037905 0.0010457958 + O #7 -0.0002284217 -0.0012075810 0.0000000000 + + + Molecular gradient norm 0.782E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.42036623 -1.06846456 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 86.79/ 51.53 seconds. +--executable xvdint finished with status 0 in 51.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.004510990961934 0.000000000000117 0.000000000000000 + 0.003484749732013 -0.000000000000104 0.000000000000000 + 0.000468446276431 -0.000998160879446 0.001728865357510 + 0.000468446276431 -0.000998160879446 -0.001728865357510 + 0.000468446276546 0.001996321759203 0.000000000000000 + 0.000306167454118 0.000000000000032 0.000000000000000 + -0.000228421684476 0.000603790511273 -0.001045795843142 + -0.000228421684476 0.000603790511273 0.001045795843142 + -0.000228421684515 -0.001207581023291 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .34815E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.357422458695905 0.003484749731998 + [rFeCE] 3.488741335914556 -0.002011318338915 + [aCAxC] 1.605362282455703 -0.001044464852151 + [rFeCE] 3.488741335914556 -0.002011318338915 + [aCAxC] 1.605362282455703 -0.001044464852151 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.488741335914556 -0.002011318338915 + [aCAxC] 1.605362282455703 -0.001044464852151 + [dnC ] -2.094395102393196 -0.000000000000694 + [rFeOA] 5.549229632167035 0.000306167454103 + [aCAxC] 1.605362282455703 -0.001044464852151 + [d0 ] 0.000000000000000 0.000000000000067 + [rFeOE] 5.677192025930615 0.001212397367611 + [aCAxO] 1.593211586715603 0.001142809254130 + [d0 ] 0.000000000000000 0.000000000000067 + [rFeOE] 5.677192025930615 0.001212397367611 + [aCAxO] 1.593211586715603 0.001142809254130 + [d0 ] -0.000000000000000 0.000000000000067 + [rFeOE] 5.677192025930615 0.001212397367611 + [aCAxO] 1.593211586715603 0.001142809254130 + [d0 ] 0.000000000000000 0.000000000000067 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.294952 0.279895 -0.242895 -0.360724 -0.234781 + rFeCE 0.279895 1.532243 -0.029293 -0.316512 -0.490556 + aCAxC -0.242895 -0.029293 0.864805 0.032299 0.081077 + rFeOA -0.360724 -0.316512 0.032299 1.289933 0.321833 + rFeOE -0.234781 -0.490556 0.081077 0.321833 1.432444 + aCAxO 0.187732 0.064659 -0.494324 -0.069209 -0.086632 + + aCAxO + rFeCA 0.187732 + rFeCE 0.064659 + aCAxC -0.494324 + rFeOA -0.069209 + rFeOE -0.086632 + aCAxO 0.638866 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.022574 0.676779 0.213774 0.258902 0.497375 + rFeCE -0.021288 -0.153484 0.650221 -0.262499 -0.412745 + aCAxC 0.625204 0.324091 0.036009 0.403255 -0.562379 + rFeOA 0.033310 0.518161 0.183625 -0.711193 -0.043036 + rFeOE 0.000794 -0.226676 0.704151 0.317303 0.285822 + aCAxO 0.779132 -0.305787 -0.025891 -0.308178 0.427134 + + 6 + rFeCA 0.425851 + rFeCE 0.560302 + aCAxC -0.154607 + rFeOA -0.434781 + rFeOE -0.520013 + aCAxO 0.146151 + The eigenvalues of the Hessian matrix: + 0.24283 0.83279 0.99944 1.11254 1.39484 2.47081 + Gradients along Hessian eigenvectors: + 0.00040 0.00129 -0.00011 0.00081 0.00578 -0.00108 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00378. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0034847497 -0.0016551908 1.7766714438 1.7750162530 + rFeCE -0.0020113183 0.0007616726 1.8461624006 1.8469240732 + aCAxC -0.0010444649 0.0124895397 91.9804833742 91.9929729139 + rFeOA 0.0003061675 -0.0001754248 2.9365258450 2.9363504202 + rFeOE 0.0012123974 -0.0003708563 3.0042406273 3.0038697710 + aCAxO 0.0011428093 -0.0759073811 91.2842997901 91.2083924091 +-------------------------------------------------------------------------- + Minimum force: 0.000306167 / RMS force: 0.001832550 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303502204 0.0391851026 0.0391851026 + Rotational constants (in MHz): + 909.8768447836 1174.7399871477 1174.7399871477 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.70804921 0.00000000 -0.00000000 + C 6 2.64624539 0.00000000 -0.00000000 + C 6 -0.82942696 1.74403474 -3.02075678 + C 6 -0.82942696 -3.48806948 0.00000000 + C 6 -0.82942696 1.74403474 3.02075678 + O 8 4.84084892 0.00000000 -0.00000000 + O 8 -0.82775996 2.83761439 -4.91489230 + O 8 -0.82775996 -5.67522879 0.00000000 + O 8 -0.82775996 2.83761439 4.91489230 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77502 0.00000 + C [ 3] 1.84692 2.60573 0.00000 + C [ 4] 1.84692 2.60573 3.19703 0.00000 + C [ 5] 1.84692 2.60573 3.19703 3.19703 0.00000 + O [ 6] 2.93635 1.16133 3.52285 3.52285 3.52285 + O [ 7] 3.00387 3.52119 1.15740 4.23905 4.23905 + O [ 8] 3.00387 3.52119 4.23905 1.15740 4.23905 + O [ 9] 3.00387 3.52119 4.23905 4.23905 1.15740 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.24469 0.00000 + O [ 8] 4.24469 5.20170 0.00000 + O [ 9] 4.24469 5.20170 5.20170 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303502204 0.0391851026 0.0391851026 + Rotational constants (in MHz): + 909.8768447836 1174.7399871477 1174.7399871477 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.42/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.708049211325634 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.646245390109821 0.000000000000001 -0.000000000000002 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.829426964634544 1.744034738689648 -3.020756777575582 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.829426964634542 -3.488069477379296 0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.840848916069434 0.000000000000001 -0.000000000000002 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.827759955078106 2.837614393510598 -4.914892301849105 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.827759955078103 -5.675228787021200 0.000000000000005 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.2221577817 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.19/ 0.11 SECONDS. + @TWOEL-I, 11908076 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14759697 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7637938 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34305711. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 47.98/ 18.74 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 49.55/ 18.87 seconds. +--executable xvmol finished with status 0 in 18.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.228530859071043 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.226046481096319 0.4039132168D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.226050406507284 0.1864192347D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.226052593003033 0.4198841469D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.226054009218615 0.2793538401D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.226054351296852 0.6853950325D-03 + current occupation vector + 28 13 + 28 13 + 6 -1713.226054423047799 0.2065494440D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.226054455031999 0.2142122637D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.226054461726790 0.1029841840D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.226054464428444 0.6129776022D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.226054466067808 0.6672576649D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.226054466422056 0.4038010982D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.226054466429332 0.5444399476D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.226054466471169 0.1454607022D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.226054466467986 0.6255902326D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.226054466479354 0.7893422232D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.226054466492087 0.3546645194D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.226054466488449 0.1018499490D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.226054466478899 0.2309710932D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.226054466474352 0.1445700137D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.226054466477080 0.1729135677D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.226054466483447 0.1161681269D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.226054466467986 0.4614952953D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.226054466480718 0.2453005532D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.226054466475262 0.1696229290D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.226054466492997 0.1639517633D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.226054466490268 0.1030588459D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.226054466501182 0.4033379852D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.226054466493906 0.2100119190D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.226054466489359 0.1704491215D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.226054466478899 0.1497491908D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.226054466471624 0.3183835862D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.226054466500273 0.9425029646D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.226054466501182 0.1639870462D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.226054466500273 0.3170392837D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.226054466492542 0.4204543380D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.226054466488449 0.3975544338D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.226054466487085 0.2628604001D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.226054466491632 0.1793973858D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.226054466482992 0.1735687150D-09 + current occupation vector + 28 13 + 28 13 + 40 -1713.226054466489359 0.1181557074D-09 + current occupation vector + 28 13 + 28 13 + 41 -1713.226054466495725 0.1431050833D-09 + current occupation vector + 28 13 + 28 13 + 42 -1713.226054466500273 0.1238706915D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000384 + E(SCF)= -1713.226054466495270 0.5429878769D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596976854 -7111.9589390264 A1 A' (1) + 2 2 -31.9275736097 -868.7934465263 A1 A' (1) + 3 3 -27.4136620334 -745.9636679883 A1 A' (1) + 4 4 -27.4038777323 -745.6974236208 E A' (1) + 5 98 -27.4038777323 -745.6974236208 E A'' (2) + 6 5 -20.6703671233 -562.4692848105 A1 A' (1) + 7 99 -20.6656977625 -562.3422250447 A'' (2) + 8 6 -20.6656977625 -562.3422250447 A' (1) + 9 7 -20.6656973730 -562.3422144460 A' (1) + 10 8 -11.3970730339 -310.1301239641 A1 A' (1) + 11 9 -11.3948697880 -310.0701705947 A' (1) + 12 100 -11.3948697880 -310.0701705947 A'' (2) + 13 10 -11.3948695791 -310.0701649102 A' (1) + 14 11 -4.1164977594 -112.0155987955 A1 A' (1) + 15 12 -2.7055476505 -73.6216944260 A1 A' (1) + 16 13 -2.6940583474 -73.3090545918 E A' (1) + 17 101 -2.6940583474 -73.3090545918 E A'' (2) + 18 14 -1.5063856419 -40.9908372493 A1 A' (1) + 19 15 -1.5035237481 -40.9129611614 A1 A' (1) + 20 16 -1.5034938020 -40.9121462860 E A' (1) + 21 102 -1.5034938020 -40.9121462860 E A'' (2) + 22 17 -0.8384495183 -22.8153713053 A1 A' (1) + 23 18 -0.8062362979 -21.9388050144 E A' (1) + 24 103 -0.8062362979 -21.9388050144 E A'' (2) + 25 19 -0.8032880389 -21.8585788081 A1 A' (1) + 26 20 -0.7029191120 -19.1274014546 A1 A' (1) + 27 104 -0.6546140885 -17.8129549404 E A'' (2) + 28 21 -0.6546140885 -17.8129549404 E A' (1) + 29 105 -0.6411332059 -17.4461214761 E A'' (2) + 30 22 -0.6411332059 -17.4461214761 E A' (1) + 31 23 -0.6359647718 -17.3054812333 A1 A' (1) + 32 106 -0.6315997843 -17.1867038854 A2 A'' (2) + 33 24 -0.6299053560 -17.1405961466 E A' (1) + 34 107 -0.6299053560 -17.1405961466 E A'' (2) + 35 108 -0.6162226584 -16.7682710180 E A'' (2) + 36 25 -0.6162226584 -16.7682710180 E A' (1) + 37 26 -0.5996431632 -16.3171200165 A1 A' (1) + 38 109 -0.4911355632 -13.3644781117 E A'' (2) + 39 27 -0.4911355632 -13.3644781117 E A' (1) + 40 110 -0.3326402530 -9.0516014573 E A'' (2) + 41 28 -0.3326402530 -9.0516014573 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244688553 0.6658314027 A1 A' (1) + 43 30 0.0878687545 2.3910303669 A1 A' (1) + 44 31 0.1085327439 2.9533261053 E A' (1) + 45 111 0.1085327439 2.9533261053 E A'' (2) + 46 32 0.1138825691 3.0989022510 E A' (1) + 47 112 0.1138825691 3.0989022510 E A'' (2) + 48 33 0.1323713572 3.6020077518 A1 A' (1) + 49 113 0.1380181698 3.7556653340 A2 A'' (2) + 50 34 0.1548018937 4.2123736816 E A' (1) + 51 114 0.1548018937 4.2123736816 E A'' (2) + 52 115 0.1920978333 5.2272477923 E A'' (2) + 53 35 0.1920978333 5.2272477923 E A' (1) + 54 36 0.2546666421 6.9298316369 A1 A' (1) + 55 37 0.3016224465 8.2075640343 A1 A' (1) + 56 116 0.3647174761 9.9244670745 E A'' (2) + 57 38 0.3647174761 9.9244670746 E A' (1) + 58 117 0.3924316094 10.6786069826 E A'' (2) + 59 39 0.3924316094 10.6786069827 E A' (1) + 60 40 0.3965609381 10.7909717295 A1 A' (1) + 61 41 0.5183445645 14.1048726778 A1 A' (1) + 62 42 0.5366335751 14.6025419561 A1 A' (1) + 63 118 0.5381032516 14.6425338885 E A'' (2) + 64 43 0.5381032516 14.6425338888 E A' (1) + 65 119 0.6502472971 17.6941285050 E A'' (2) + 66 44 0.6502472971 17.6941285054 E A' (1) + 67 45 0.6726567638 18.3039210962 A1 A' (1) + 68 46 0.7206754751 19.6105766604 E A' (1) + 69 120 0.7206754751 19.6105766604 E A'' (2) + 70 121 0.7723021954 21.0154111384 A2 A'' (2) + 71 47 0.7798256783 21.2201355187 A1 A' (1) + 72 48 0.7958103879 21.6551015784 E A' (1) + 73 122 0.7958103879 21.6551015784 E A'' (2) + 74 49 0.8285687746 22.5465025977 A1 A' (1) + 75 50 0.8687295366 23.6393324912 E A' (1) + 76 123 0.8687295366 23.6393324913 E A'' (2) + 77 51 0.9094643773 24.7477838581 A1 A' (1) + 78 124 0.9235467298 25.1309841530 E A'' (2) + 79 52 0.9235467298 25.1309841536 E A' (1) + 80 53 0.9917689771 26.9874058789 A1 A' (1) + 81 54 1.0182100378 27.7069037208 A1 A' (1) + 82 125 1.0196303615 27.7455526921 E A'' (2) + 83 55 1.0196303615 27.7455526922 E A' (1) + 84 56 1.1762785034 32.0081653423 A1 A' (1) + 85 126 1.2289512993 33.4414649844 E A'' (2) + 86 57 1.2289512993 33.4414649846 E A' (1) + 87 58 1.2453739458 33.8883479148 E A' (1) + 88 127 1.2453739458 33.8883479148 E A'' (2) + 89 59 1.2811498405 34.8618595038 E A' (1) + 90 128 1.2811498405 34.8618595039 E A'' (2) + 91 129 1.2884146003 35.0595436676 A2 A'' (2) + 92 60 1.2917706905 35.1508675236 A1 A' (1) + 93 130 1.2993683229 35.3576096114 E A'' (2) + 94 61 1.2993683229 35.3576096115 E A' (1) + 95 131 1.3184740570 35.8775030691 A2 A'' (2) + 96 62 1.3287069702 36.1559547917 A1 A' (1) + 97 63 1.3531233148 36.8203573063 E A' (1) + 98 132 1.3531233148 36.8203573064 E A'' (2) + 99 64 1.4075380227 38.3010567853 E A' (1) + 100 133 1.4075380227 38.3010567853 E A'' (2) + 101 134 1.4345738111 39.0367379900 E A'' (2) + 102 65 1.4345738111 39.0367379900 E A' (1) + 103 135 1.4464105254 39.3588313603 A2 A'' (2) + 104 136 1.4813361622 40.3092062536 E A'' (2) + 105 66 1.4813361622 40.3092062539 E A' (1) + 106 67 1.5451840792 42.0465964035 A1 A' (1) + 107 137 1.5658046762 42.6077113747 E A'' (2) + 108 68 1.5658046763 42.6077113770 E A' (1) + 109 69 1.5748768791 42.8545785637 A1 A' (1) + 110 138 1.6850699428 45.8530842702 E A'' (2) + 111 70 1.6850699428 45.8530842703 E A' (1) + 112 71 1.7065155447 46.4366487661 A1 A' (1) + 113 139 1.7886282672 48.6710495376 E A'' (2) + 114 72 1.7886282672 48.6710495377 E A' (1) + 115 73 1.8028442095 49.0578849950 A1 A' (1) + 116 74 2.1037612826 57.2462548441 A1 A' (1) + 117 140 2.1075249216 57.3486686663 E A'' (2) + 118 75 2.1075249216 57.3486686663 E A' (1) + 119 76 2.1190959807 57.6635331932 A1 A' (1) + 120 77 2.1853216298 59.4656247196 E A' (1) + 121 141 2.1853216298 59.4656247196 E A'' (2) + 122 78 2.3103648795 62.8682245293 A1 A' (1) + 123 142 2.3992769203 65.2876441624 E A'' (2) + 124 79 2.3992769204 65.2876441629 E A' (1) + 125 80 2.8457170320 77.4358972055 A1 A' (1) + 126 143 2.9349235246 79.8633292776 A2 A'' (2) + 127 81 2.9353225343 79.8741868842 E A' (1) + 128 144 2.9353225343 79.8741868842 E A'' (2) + 129 145 2.9381126976 79.9501110875 E A'' (2) + 130 82 2.9381126976 79.9501110875 E A' (1) + 131 146 2.9393910732 79.9848974550 E A'' (2) + 132 83 2.9393910732 79.9848974550 E A' (1) + 133 84 2.9527662553 80.3488546633 A1 A' (1) + 134 85 3.0566100872 83.1745889881 A1 A' (1) + 135 86 3.0644119632 83.3868888259 E A' (1) + 136 147 3.0644119632 83.3868888260 E A'' (2) + 137 148 3.2320142102 87.9475778277 A2 A'' (2) + 138 87 3.2950196354 89.6620426106 E A' (1) + 139 149 3.2950196354 89.6620426106 E A'' (2) + 140 150 3.4788795500 94.6651252366 E A'' (2) + 141 88 3.4788795500 94.6651252366 E A' (1) + 142 89 3.4839944217 94.8043079713 A1 A' (1) + 143 90 3.5601114991 96.8755589480 E A' (1) + 144 151 3.5601114991 96.8755589480 E A'' (2) + 145 91 3.7365841398 101.6776236355 E A' (1) + 146 152 3.7365841398 101.6776236355 E A'' (2) + 147 92 3.8270949678 104.1405484770 A1 A' (1) + 148 153 3.8436851374 104.5919899432 E A'' (2) + 149 93 3.8436851374 104.5919899432 E A' (1) + 150 94 3.8443039099 104.6088275995 A1 A' (1) + 151 154 3.9358737583 107.1005698499 A2 A'' (2) + 152 95 4.1585042887 113.1586545703 E A' (1) + 153 155 4.1585042887 113.1586545705 E A'' (2) + 154 96 4.2843004174 116.5817412593 A1 A' (1) + 155 97 4.4911896198 122.2114826654 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 118.23/ 12.93 seconds. +--executable xvscf finished with status 0 in 12.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11908076 AO integrals were read. + 7477333 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7637938 AO integrals were read. + 5301274 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14759697 AO integrals were read. + 10289356 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5063856 1 70 2.1037613 1 + 2 -1.5035237 1 71 2.1075249 1 + 3 -1.5034938 1 72 2.1190960 1 + 4 -0.8384495 1 73 2.1853216 1 + 5 -0.8062363 1 74 2.3103649 1 + 6 -0.8032880 1 75 2.3992769 1 + 7 -0.7029191 1 76 2.8457170 1 + 8 -0.6546141 1 77 2.9353225 1 + 9 -0.6411332 1 78 2.9381127 1 + 10 -0.6359648 1 79 2.9393911 1 + 11 -0.6299054 1 80 2.9527663 1 + 12 -0.6162227 1 81 3.0566101 1 + 13 -0.5996432 1 82 3.0644120 1 + 14 -0.4911356 1 83 3.2950196 1 + 15 -0.3326403 1 84 3.4788795 1 + 16 -1.5034938 2 85 3.4839944 1 + 17 -0.8062363 2 86 3.5601115 1 + 18 -0.6546141 2 87 3.7365841 1 + 19 -0.6411332 2 88 3.8270950 1 + 20 -0.6315998 2 89 3.8436851 1 + 21 -0.6299054 2 90 3.8443039 1 + 22 -0.6162227 2 91 4.1585043 1 + 23 -0.4911356 2 92 4.2843004 1 + 24 -0.3326403 2 93 4.4911896 1 + 25 0.0244689 1 94 0.1085327 2 + 26 0.0878688 1 95 0.1138826 2 + 27 0.1085327 1 96 0.1380182 2 + 28 0.1138826 1 97 0.1548019 2 + 29 0.1323714 1 98 0.1920978 2 + 30 0.1548019 1 99 0.3647175 2 + 31 0.1920978 1 100 0.3924316 2 + 32 0.2546666 1 101 0.5381033 2 + 33 0.3016224 1 102 0.6502473 2 + 34 0.3647175 1 103 0.7206755 2 + 35 0.3924316 1 104 0.7723022 2 + 36 0.3965609 1 105 0.7958104 2 + 37 0.5183446 1 106 0.8687295 2 + 38 0.5366336 1 107 0.9235467 2 + 39 0.5381033 1 108 1.0196304 2 + 40 0.6502473 1 109 1.2289513 2 + 41 0.6726568 1 110 1.2453739 2 + 42 0.7206755 1 111 1.2811498 2 + 43 0.7798257 1 112 1.2884146 2 + 44 0.7958104 1 113 1.2993683 2 + 45 0.8285688 1 114 1.3184741 2 + 46 0.8687295 1 115 1.3531233 2 + 47 0.9094644 1 116 1.4075380 2 + 48 0.9235467 1 117 1.4345738 2 + 49 0.9917690 1 118 1.4464105 2 + 50 1.0182100 1 119 1.4813362 2 + 51 1.0196304 1 120 1.5658047 2 + 52 1.1762785 1 121 1.6850699 2 + 53 1.2289513 1 122 1.7886283 2 + 54 1.2453739 1 123 2.1075249 2 + 55 1.2811498 1 124 2.1853216 2 + 56 1.2917707 1 125 2.3992769 2 + 57 1.2993683 1 126 2.9349235 2 + 58 1.3287070 1 127 2.9353225 2 + 59 1.3531233 1 128 2.9381127 2 + 60 1.4075380 1 129 2.9393911 2 + 61 1.4345738 1 130 3.0644120 2 + 62 1.4813362 1 131 3.2320142 2 + 63 1.5451841 1 132 3.2950196 2 + 64 1.5658047 1 133 3.4788795 2 + 65 1.5748769 1 134 3.5601115 2 + 66 1.6850699 1 135 3.7365841 2 + 67 1.7065155 1 136 3.8436851 2 + 68 1.7886283 1 137 3.9358738 2 + 69 1.8028442 1 138 4.1585043 2 +------------------------------------------------------------------------ + -1.5063856418753589 -1.5035237481293116 -1.5034938020088413 -0.83844951834593895 -0.80623629794724616 -0.80328803893504996 -0.70291911195539403 -0.65461408847102298 -0.64113320589582989 -0.63596477176264665 -0.62990535595605079 -0.61622265841896062 -0.59964316318148159 -0.49113556320404750 -0.33264025295003014 -1.5034938020087532 -0.80623629794720142 -0.65461408847105018 -0.64113320589591138 -0.63159978428169450 -0.62990535595602237 -0.61622265841896284 -0.49113556320416357 -0.33264025295007232 2.4468855293382219E-002 8.7868754475668512E-002 0.10853274388422125 0.11388256912391741 0.13237135719513130 0.15480189373872710 0.19209783330174893 0.25466664208165884 0.30162244652117770 0.36471747608999916 0.39243160943779459 0.39656093814998195 0.51834456449628141 0.53663357505244225 0.53810325162697514 0.65024729707169326 0.67265676379561390 0.72067547511679397 0.77982567834790317 0.79581038788219294 0.82856877455433664 0.86872953659676699 0.90946437725537776 0.92354672984448294 0.99176897705474110 1.0182100378168129 1.0196303614667455 1.1762785034409293 1.2289512992802245 1.2453739457712445 1.2811498405422486 1.2917706904807766 1.2993683228721493 1.3287069701758327 1.3531233147931958 1.4075380226826253 1.4345738111208013 1.4813361621989305 1.5451840792297653 1.5658046763263254 1.5748768790536614 1.6850699428345968 1.7065155447460394 1.7886282671582299 1.8028442094945438 2.1037612826439904 2.1075249215858221 2.1190959807344618 2.1853216297552458 2.3103648794747018 2.3992769203694158 2.8457170319946887 2.9353225343249423 2.9381126976251331 2.9393910731865809 2.9527662552912854 3.0566100872350646 3.0644119631901647 3.2950196354457555 3.4788795499688776 3.4839944216635024 3.5601114990719429 3.7365841398385684 3.8270949677981756 3.8436851374198095 3.8443039099389846 4.1585042886991959 4.2843004174222052 4.4911896197612151 0.10853274388438132 0.11388256912401240 0.13801816977978443 0.15480189373875353 0.19209783330166580 0.36471747608903154 0.39243160943627275 0.53810325161576023 0.65024729705566420 0.72067547511823837 0.77230219535250966 0.79581038788393266 0.86872953660024554 0.92354672982160735 1.0196303614647868 1.2289512992728120 1.2453739457719359 1.2811498405429875 1.2884146003261128 1.2993683228696817 1.3184740570407421 1.3531233147972321 1.4075380226828522 1.4345738111206685 1.4464105253959625 1.4813361621886210 1.5658046762391480 1.6850699428318721 1.7886282671544591 2.1075249215846772 2.1853216297559590 2.3992769203493167 2.9349235245998244 2.9353225343249543 2.9381126976251029 2.9393910731863260 3.0644119631944324 3.2320142101898459 3.2950196354457986 3.4788795499682514 3.5601114990730665 3.7365841398389743 3.8436851374194667 3.9358737582550782 4.1585042887057329 + @CHECKOUT-I, Total execution time (CPU/WALL): 165.49/ 22.20 seconds. +--executable xvtran finished with status 0 in 22.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774721 + PPPH 8991601 + PPHH 1877852 + PHPH 988384 + PHHH 412531 + HHHH 22874 + + TOTAL 23067963 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.226054466495 a.u. + E2(AA) = -0.273204591633 a.u. + E2(AB) = -1.214185343520 a.u. + E2(TOT) = -1.760594526787 a.u. + Total MP2 energy = -1714.986648993282 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07885 [ 24 24 97 97]-0.07885 [ 24 15 97 30]-0.05545 +[ 15 24 30 97]-0.05545 [ 23 15 94 30] 0.04452 [ 15 23 30 94] 0.04452 +[ 24 14 97 27] 0.04452 [ 14 24 27 97] 0.04452 [ 24 24 97 95]-0.04337 +[ 24 24 95 97]-0.04337 [ 15 15 30 28]-0.04337 [ 15 15 28 30]-0.04337 +[ 24 23 97 94] 0.04116 [ 23 24 94 97] 0.04116 [ 15 14 30 27] 0.04116 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6860974182. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.71/ 3.13 seconds. +--executable xintprc finished with status 0 in 3.17 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.760594526787 a.u. + The total correlation energy is -1.417341356730 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10205116E+00. + Largest element of DIIS residual : 0.10205116E+00. + The total correlation energy is -1.724436151924 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.88846409E-01. + Largest element of DIIS residual : 0.19722343E-01. + The total correlation energy is -1.599346303007 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38360436E-01. + Largest element of DIIS residual : 0.18402329E-01. + The total correlation energy is -1.603652614072 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10586397E-01. + Largest element of DIIS residual : 0.73876411E-02. + The total correlation energy is -1.622731688600 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.37818413E-02. + Largest element of DIIS residual : 0.35163544E-02. + The total correlation energy is -1.623889426163 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35900311E-02. + Largest element of DIIS residual : 0.25525417E-02. + The total correlation energy is -1.624907577043 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13139637E-02. + Largest element of DIIS residual : 0.85905429E-03. + The total correlation energy is -1.626793547247 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79336764E-03. + Largest element of DIIS residual : -0.41042974E-03. + The total correlation energy is -1.626284080552 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.26585754E-03. + Largest element of DIIS residual : -0.16801098E-03. + The total correlation energy is -1.626211471557 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19224058E-03. + Largest element of DIIS residual : 0.11595332E-03. + The total correlation energy is -1.626387093026 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.85591528E-04. + Largest element of DIIS residual : 0.81435539E-04. + The total correlation energy is -1.626281165474 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52458037E-04. + Largest element of DIIS residual : 0.33339783E-04. + The total correlation energy is -1.626329196178 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28854650E-04. + Largest element of DIIS residual : -0.22846724E-04. + The total correlation energy is -1.626345529544 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13340566E-04. + Largest element of DIIS residual : 0.12267830E-04. + The total correlation energy is -1.626332422696 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13984984E-04. + Largest element of DIIS residual : -0.75208517E-05. + The total correlation energy is -1.626333114535 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.88060350E-05. + Largest element of DIIS residual : 0.44914515E-05. + The total correlation energy is -1.626338748524 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.46189755E-05. + Largest element of DIIS residual : 0.35040681E-05. + The total correlation energy is -1.626332021913 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24624893E-05. + Largest element of DIIS residual : -0.21659128E-05. + The total correlation energy is -1.626334836630 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19605194E-05. + Largest element of DIIS residual : -0.18013835E-05. + The total correlation energy is -1.626334109507 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10483273E-05. + Largest element of DIIS residual : -0.99105608E-06. + The total correlation energy is -1.626333245591 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.99516020E-06. + Largest element of DIIS residual : -0.63189315E-06. + The total correlation energy is -1.626333002462 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.40984783E-06. + Largest element of DIIS residual : -0.34577052E-06. + The total correlation energy is -1.626333201415 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.22933075E-06. + Largest element of DIIS residual : -0.14534218E-06. + The total correlation energy is -1.626332743622 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10298190E-06. + Largest element of DIIS residual : 0.17094488E-06. + The total correlation energy is -1.626332951048 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.18725725E-06. + Largest element of DIIS residual : -0.83847787E-07. + The total correlation energy is -1.626332842858 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54372367E-07. + Largest element of DIIS residual : 0.67753751E-07. + The total correlation energy is -1.626332808692 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.74479960E-07. + Largest element of DIIS residual : -0.35601919E-07. + The total correlation energy is -1.626332817129 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31925426E-07. + Largest element of DIIS residual : 0.31849725E-07. + The total correlation energy is -1.626332843847 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.21766557E-07. + Largest element of DIIS residual : 0.19880714E-07. + The total correlation energy is -1.626332824019 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.16867498E-07. + Largest element of DIIS residual : 0.20934640E-07. + The total correlation energy is -1.626332845580 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.83484007E-08. + Largest element of DIIS residual : 0.75704847E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.626332841001 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11572 [ 14 27 ] 0.11572 [ 13 33 ] 0.07975 +[ 13 25 ] 0.06957 [ 13 32 ]-0.06824 [ 14 28 ]-0.05974 +[ 23 95 ]-0.05974 [ 10 32 ] 0.05171 [ 18 94 ]-0.05089 +[ 8 27 ]-0.05089 [ 20 96 ] 0.05033 [ 13 36 ] 0.04575 +[ 10 33 ]-0.04289 [ 13 29 ] 0.04257 [ 8 28 ] 0.04197 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3070244450. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05892 [ 24 24 97 97]-0.05892 [ 23 23 94 94]-0.03661 +[ 14 14 27 27]-0.03661 [ 24 24 97 95]-0.03074 [ 24 24 95 97]-0.03074 +[ 15 15 30 28]-0.03074 [ 15 15 28 30]-0.03074 [ 23 15 94 30] 0.03040 +[ 15 23 30 94] 0.03040 [ 24 14 97 27] 0.03040 [ 14 24 27 97] 0.03040 +[ 24 15 97 30]-0.02877 [ 15 24 30 97]-0.02877 [ 20 20 96 96]-0.02852 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805077986. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.760594526787 -1714.986648993282 DIIS + 1 -1.417341356730 -1714.643395823225 DIIS + 2 -1.724436151924 -1714.950490618419 DIIS + 3 -1.599346303007 -1714.825400769503 DIIS + 4 -1.603652614072 -1714.829707080567 DIIS + 5 -1.622731688600 -1714.848786155095 DIIS + 6 -1.623889426163 -1714.849943892658 DIIS + 7 -1.624907577043 -1714.850962043538 DIIS + 8 -1.626793547247 -1714.852848013742 DIIS + 9 -1.626284080552 -1714.852338547047 DIIS + 10 -1.626211471557 -1714.852265938053 DIIS + 11 -1.626387093026 -1714.852441559521 DIIS + 12 -1.626281165474 -1714.852335631969 DIIS + 13 -1.626329196178 -1714.852383662673 DIIS + 14 -1.626345529544 -1714.852399996039 DIIS + 15 -1.626332422696 -1714.852386889191 DIIS + 16 -1.626333114535 -1714.852387581030 DIIS + 17 -1.626338748524 -1714.852393215019 DIIS + 18 -1.626332021913 -1714.852386488408 DIIS + 19 -1.626334836630 -1714.852389303125 DIIS + 20 -1.626334109507 -1714.852388576003 DIIS + 21 -1.626333245591 -1714.852387712086 DIIS + 22 -1.626333002462 -1714.852387468957 DIIS + 23 -1.626333201415 -1714.852387667910 DIIS + 24 -1.626332743622 -1714.852387210118 DIIS + 25 -1.626332951048 -1714.852387417543 DIIS + 26 -1.626332842858 -1714.852387309353 DIIS + 27 -1.626332808692 -1714.852387275188 DIIS + 28 -1.626332817129 -1714.852387283624 DIIS + 29 -1.626332843847 -1714.852387310342 DIIS + 30 -1.626332824019 -1714.852387290514 DIIS + 31 -1.626332841001 -1714.852387307496 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852387307496 + E(CCSD + T(CCSD)) = -1714.982666605174 + E(CCSD(T)) = -1714.949056777067 + @CHECKOUT-I, Total execution time (CPU/WALL): 28744.70/ 919.47 seconds. +--executable xvcc finished with status 0 in 919.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.65444733E-01. + Largest element of DIIS residual : -0.65444733E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.60407271E-01. + Largest element of DIIS residual : -0.73658653E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.73932031E-02. + Largest element of DIIS residual : 0.23932186E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16935014E-02. + Largest element of DIIS residual : -0.17843933E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.70455076E-03. + Largest element of DIIS residual : 0.57524884E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45934576E-03. + Largest element of DIIS residual : -0.43017440E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20112300E-03. + Largest element of DIIS residual : -0.14752699E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.83311645E-04. + Largest element of DIIS residual : 0.82772394E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51399125E-04. + Largest element of DIIS residual : -0.51177288E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27849641E-04. + Largest element of DIIS residual : 0.27702955E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19937976E-04. + Largest element of DIIS residual : -0.14153969E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.71388714E-05. + Largest element of DIIS residual : -0.45104918E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.60936553E-05. + Largest element of DIIS residual : -0.46744816E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31511336E-05. + Largest element of DIIS residual : -0.39286501E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.17932754E-05. + Largest element of DIIS residual : -0.13683106E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14555139E-05. + Largest element of DIIS residual : -0.93652395E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55800368E-06. + Largest element of DIIS residual : 0.38515607E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33552001E-06. + Largest element of DIIS residual : -0.31164023E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21405558E-06. + Largest element of DIIS residual : -0.15567836E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19131397E-06. + Largest element of DIIS residual : 0.16214006E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.55223678E-07. + Largest element of DIIS residual : -0.49235813E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32200887E-07. + Largest element of DIIS residual : 0.18907958E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.17768035E-07. + Largest element of DIIS residual : -0.14986685E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.95777738E-08. + Largest element of DIIS residual : -0.93641170E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2096.94/ 73.01 seconds. +--executable xlambda finished with status 0 in 73.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.226054466495270 0.0000000000D+00 + + + calling reload -8874439393694 -8874439393849 -8874439363205 -8874439339180 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000384 + E(SCF)= -1713.226054466495270 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596976854 -7111.9589390264 A1 A' (1) + 2 2 -31.9275736097 -868.7934465263 A1 A' (1) + 3 3 -27.4136620334 -745.9636679883 A1 A' (1) + 4 4 -27.4038777323 -745.6974236208 E A' (1) + 5 98 -27.4038777323 -745.6974236208 E A'' (2) + 6 5 -20.6703671233 -562.4692848105 A1 A' (1) + 7 99 -20.6656977625 -562.3422250447 A'' (2) + 8 6 -20.6656977625 -562.3422250447 A' (1) + 9 7 -20.6656973730 -562.3422144460 A' (1) + 10 8 -11.3970730339 -310.1301239641 A1 A' (1) + 11 9 -11.3948697880 -310.0701705947 A' (1) + 12 100 -11.3948697880 -310.0701705947 A'' (2) + 13 10 -11.3948695791 -310.0701649102 A' (1) + 14 11 -4.1164977594 -112.0155987955 A1 A' (1) + 15 12 -2.7055476505 -73.6216944260 A1 A' (1) + 16 13 -2.6940583474 -73.3090545918 E A' (1) + 17 101 -2.6940583474 -73.3090545918 E A'' (2) + 18 14 -1.5063856419 -40.9908372493 A1 A' (1) + 19 15 -1.5035237481 -40.9129611614 A1 A' (1) + 20 16 -1.5034938020 -40.9121462860 E A' (1) + 21 102 -1.5034938020 -40.9121462860 E A'' (2) + 22 17 -0.8384495183 -22.8153713053 A1 A' (1) + 23 18 -0.8062362979 -21.9388050144 E A' (1) + 24 103 -0.8062362979 -21.9388050144 E A'' (2) + 25 19 -0.8032880389 -21.8585788081 A1 A' (1) + 26 20 -0.7029191120 -19.1274014546 A1 A' (1) + 27 104 -0.6546140885 -17.8129549404 E A'' (2) + 28 21 -0.6546140885 -17.8129549404 E A' (1) + 29 105 -0.6411332059 -17.4461214761 E A'' (2) + 30 22 -0.6411332059 -17.4461214761 E A' (1) + 31 23 -0.6359647718 -17.3054812333 A1 A' (1) + 32 106 -0.6315997843 -17.1867038854 A2 A'' (2) + 33 24 -0.6299053560 -17.1405961466 E A' (1) + 34 107 -0.6299053560 -17.1405961466 E A'' (2) + 35 108 -0.6162226584 -16.7682710180 E A'' (2) + 36 25 -0.6162226584 -16.7682710180 E A' (1) + 37 26 -0.5996431632 -16.3171200165 A1 A' (1) + 38 109 -0.4911355632 -13.3644781117 E A'' (2) + 39 27 -0.4911355632 -13.3644781117 E A' (1) + 40 110 -0.3326402530 -9.0516014573 E A'' (2) + 41 28 -0.3326402530 -9.0516014573 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244688553 0.6658314027 A1 A' (1) + 43 30 0.0878687545 2.3910303669 A1 A' (1) + 44 31 0.1085327439 2.9533261053 E A' (1) + 45 111 0.1085327439 2.9533261053 E A'' (2) + 46 32 0.1138825691 3.0989022510 E A' (1) + 47 112 0.1138825691 3.0989022510 E A'' (2) + 48 33 0.1323713572 3.6020077518 A1 A' (1) + 49 113 0.1380181698 3.7556653340 A2 A'' (2) + 50 34 0.1548018937 4.2123736816 E A' (1) + 51 114 0.1548018937 4.2123736816 E A'' (2) + 52 115 0.1920978333 5.2272477923 E A'' (2) + 53 35 0.1920978333 5.2272477923 E A' (1) + 54 36 0.2546666421 6.9298316369 A1 A' (1) + 55 37 0.3016224465 8.2075640343 A1 A' (1) + 56 116 0.3647174761 9.9244670745 E A'' (2) + 57 38 0.3647174761 9.9244670746 E A' (1) + 58 117 0.3924316094 10.6786069826 E A'' (2) + 59 39 0.3924316094 10.6786069827 E A' (1) + 60 40 0.3965609381 10.7909717295 A1 A' (1) + 61 41 0.5183445645 14.1048726778 A1 A' (1) + 62 42 0.5366335751 14.6025419561 A1 A' (1) + 63 118 0.5381032516 14.6425338885 E A'' (2) + 64 43 0.5381032516 14.6425338888 E A' (1) + 65 119 0.6502472971 17.6941285050 E A'' (2) + 66 44 0.6502472971 17.6941285054 E A' (1) + 67 45 0.6726567638 18.3039210962 A1 A' (1) + 68 46 0.7206754751 19.6105766604 E A' (1) + 69 120 0.7206754751 19.6105766604 E A'' (2) + 70 121 0.7723021954 21.0154111384 A2 A'' (2) + 71 47 0.7798256783 21.2201355187 A1 A' (1) + 72 48 0.7958103879 21.6551015784 E A' (1) + 73 122 0.7958103879 21.6551015784 E A'' (2) + 74 49 0.8285687746 22.5465025977 A1 A' (1) + 75 50 0.8687295366 23.6393324912 E A' (1) + 76 123 0.8687295366 23.6393324913 E A'' (2) + 77 51 0.9094643773 24.7477838581 A1 A' (1) + 78 124 0.9235467298 25.1309841530 E A'' (2) + 79 52 0.9235467298 25.1309841536 E A' (1) + 80 53 0.9917689771 26.9874058789 A1 A' (1) + 81 54 1.0182100378 27.7069037208 A1 A' (1) + 82 125 1.0196303615 27.7455526921 E A'' (2) + 83 55 1.0196303615 27.7455526922 E A' (1) + 84 56 1.1762785034 32.0081653423 A1 A' (1) + 85 126 1.2289512993 33.4414649844 E A'' (2) + 86 57 1.2289512993 33.4414649846 E A' (1) + 87 58 1.2453739458 33.8883479148 E A' (1) + 88 127 1.2453739458 33.8883479148 E A'' (2) + 89 59 1.2811498405 34.8618595038 E A' (1) + 90 128 1.2811498405 34.8618595039 E A'' (2) + 91 129 1.2884146003 35.0595436676 A2 A'' (2) + 92 60 1.2917706905 35.1508675236 A1 A' (1) + 93 130 1.2993683229 35.3576096114 E A'' (2) + 94 61 1.2993683229 35.3576096115 E A' (1) + 95 131 1.3184740570 35.8775030691 A2 A'' (2) + 96 62 1.3287069702 36.1559547917 A1 A' (1) + 97 63 1.3531233148 36.8203573063 E A' (1) + 98 132 1.3531233148 36.8203573064 E A'' (2) + 99 64 1.4075380227 38.3010567853 E A' (1) + 100 133 1.4075380227 38.3010567853 E A'' (2) + 101 134 1.4345738111 39.0367379900 E A'' (2) + 102 65 1.4345738111 39.0367379900 E A' (1) + 103 135 1.4464105254 39.3588313603 A2 A'' (2) + 104 136 1.4813361622 40.3092062536 E A'' (2) + 105 66 1.4813361622 40.3092062539 E A' (1) + 106 67 1.5451840792 42.0465964035 A1 A' (1) + 107 137 1.5658046762 42.6077113747 E A'' (2) + 108 68 1.5658046763 42.6077113770 E A' (1) + 109 69 1.5748768791 42.8545785637 A1 A' (1) + 110 138 1.6850699428 45.8530842702 E A'' (2) + 111 70 1.6850699428 45.8530842703 E A' (1) + 112 71 1.7065155447 46.4366487661 A1 A' (1) + 113 139 1.7886282672 48.6710495376 E A'' (2) + 114 72 1.7886282672 48.6710495377 E A' (1) + 115 73 1.8028442095 49.0578849950 A1 A' (1) + 116 74 2.1037612826 57.2462548441 A1 A' (1) + 117 140 2.1075249216 57.3486686663 E A'' (2) + 118 75 2.1075249216 57.3486686663 E A' (1) + 119 76 2.1190959807 57.6635331932 A1 A' (1) + 120 77 2.1853216298 59.4656247196 E A' (1) + 121 141 2.1853216298 59.4656247196 E A'' (2) + 122 78 2.3103648795 62.8682245293 A1 A' (1) + 123 142 2.3992769203 65.2876441624 E A'' (2) + 124 79 2.3992769204 65.2876441629 E A' (1) + 125 80 2.8457170320 77.4358972055 A1 A' (1) + 126 143 2.9349235246 79.8633292776 A2 A'' (2) + 127 81 2.9353225343 79.8741868842 E A' (1) + 128 144 2.9353225343 79.8741868842 E A'' (2) + 129 145 2.9381126976 79.9501110875 E A'' (2) + 130 82 2.9381126976 79.9501110875 E A' (1) + 131 146 2.9393910732 79.9848974550 E A'' (2) + 132 83 2.9393910732 79.9848974550 E A' (1) + 133 84 2.9527662553 80.3488546633 A1 A' (1) + 134 85 3.0566100872 83.1745889881 A1 A' (1) + 135 86 3.0644119632 83.3868888259 E A' (1) + 136 147 3.0644119632 83.3868888260 E A'' (2) + 137 148 3.2320142102 87.9475778277 A2 A'' (2) + 138 87 3.2950196354 89.6620426106 E A' (1) + 139 149 3.2950196354 89.6620426106 E A'' (2) + 140 150 3.4788795500 94.6651252366 E A'' (2) + 141 88 3.4788795500 94.6651252366 E A' (1) + 142 89 3.4839944217 94.8043079713 A1 A' (1) + 143 90 3.5601114991 96.8755589480 E A' (1) + 144 151 3.5601114991 96.8755589480 E A'' (2) + 145 91 3.7365841398 101.6776236355 E A' (1) + 146 152 3.7365841398 101.6776236355 E A'' (2) + 147 92 3.8270949678 104.1405484770 A1 A' (1) + 148 153 3.8436851374 104.5919899432 E A'' (2) + 149 93 3.8436851374 104.5919899432 E A' (1) + 150 94 3.8443039099 104.6088275995 A1 A' (1) + 151 154 3.9358737583 107.1005698499 A2 A'' (2) + 152 95 4.1585042887 113.1586545703 E A' (1) + 153 155 4.1585042887 113.1586545705 E A'' (2) + 154 96 4.2843004174 116.5817412593 A1 A' (1) + 155 97 4.4911896198 122.2114826654 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.94/ 0.71 seconds. +--executable xvscf finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11908076 AO integrals were read. + 12748779 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7637938 AO integrals were read. + 8129059 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14759697 AO integrals were read. + 15821657 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3596977 1 79 1.4813362 1 + 2 -31.9275736 1 80 1.5451841 1 + 3 -27.4136620 1 81 1.5658047 1 + 4 -27.4038777 1 82 1.5748769 1 + 5 -20.6703671 1 83 1.6850699 1 + 6 -20.6656978 1 84 1.7065155 1 + 7 -20.6656974 1 85 1.7886283 1 + 8 -11.3970730 1 86 1.8028442 1 + 9 -11.3948698 1 87 2.1037613 1 + 10 -11.3948696 1 88 2.1075249 1 + 11 -4.1164978 1 89 2.1190960 1 + 12 -2.7055477 1 90 2.1853216 1 + 13 -2.6940583 1 91 2.3103649 1 + 14 -1.5063856 1 92 2.3992769 1 + 15 -1.5035237 1 93 2.8457170 1 + 16 -1.5034938 1 94 2.9353225 1 + 17 -0.8384495 1 95 2.9381127 1 + 18 -0.8062363 1 96 2.9393911 1 + 19 -0.8032880 1 97 2.9527663 1 + 20 -0.7029191 1 98 3.0566101 1 + 21 -0.6546141 1 99 3.0644120 1 + 22 -0.6411332 1 100 3.2950196 1 + 23 -0.6359648 1 101 3.4788795 1 + 24 -0.6299054 1 102 3.4839944 1 + 25 -0.6162227 1 103 3.5601115 1 + 26 -0.5996432 1 104 3.7365841 1 + 27 -0.4911356 1 105 3.8270950 1 + 28 -0.3326403 1 106 3.8436851 1 + 29 -27.4038777 2 107 3.8443039 1 + 30 -20.6656978 2 108 4.1585043 1 + 31 -11.3948698 2 109 4.2843004 1 + 32 -2.6940583 2 110 4.4911896 1 + 33 -1.5034938 2 111 0.1085327 2 + 34 -0.8062363 2 112 0.1138826 2 + 35 -0.6546141 2 113 0.1380182 2 + 36 -0.6411332 2 114 0.1548019 2 + 37 -0.6315998 2 115 0.1920978 2 + 38 -0.6299054 2 116 0.3647175 2 + 39 -0.6162227 2 117 0.3924316 2 + 40 -0.4911356 2 118 0.5381033 2 + 41 -0.3326403 2 119 0.6502473 2 + 42 0.0244689 1 120 0.7206755 2 + 43 0.0878688 1 121 0.7723022 2 + 44 0.1085327 1 122 0.7958104 2 + 45 0.1138826 1 123 0.8687295 2 + 46 0.1323714 1 124 0.9235467 2 + 47 0.1548019 1 125 1.0196304 2 + 48 0.1920978 1 126 1.2289513 2 + 49 0.2546666 1 127 1.2453739 2 + 50 0.3016224 1 128 1.2811498 2 + 51 0.3647175 1 129 1.2884146 2 + 52 0.3924316 1 130 1.2993683 2 + 53 0.3965609 1 131 1.3184741 2 + 54 0.5183446 1 132 1.3531233 2 + 55 0.5366336 1 133 1.4075380 2 + 56 0.5381033 1 134 1.4345738 2 + 57 0.6502473 1 135 1.4464105 2 + 58 0.6726568 1 136 1.4813362 2 + 59 0.7206755 1 137 1.5658047 2 + 60 0.7798257 1 138 1.6850699 2 + 61 0.7958104 1 139 1.7886283 2 + 62 0.8285688 1 140 2.1075249 2 + 63 0.8687295 1 141 2.1853216 2 + 64 0.9094644 1 142 2.3992769 2 + 65 0.9235467 1 143 2.9349235 2 + 66 0.9917690 1 144 2.9353225 2 + 67 1.0182100 1 145 2.9381127 2 + 68 1.0196304 1 146 2.9393911 2 + 69 1.1762785 1 147 3.0644120 2 + 70 1.2289513 1 148 3.2320142 2 + 71 1.2453739 1 149 3.2950196 2 + 72 1.2811498 1 150 3.4788795 2 + 73 1.2917707 1 151 3.5601115 2 + 74 1.2993683 1 152 3.7365841 2 + 75 1.3287070 1 153 3.8436851 2 + 76 1.3531233 1 154 3.9358738 2 + 77 1.4075380 1 155 4.1585043 2 + 78 1.4345738 1 +------------------------------------------------------------------------ + -261.35969768543254 -31.927573609737781 -27.413662033377729 -27.403877732317362 -20.670367123286187 -20.665697762528662 -20.665697373032899 -11.397073033931928 -11.394869788014796 -11.394869579109953 -4.1164977593704855 -2.7055476505456406 -2.6940583473527435 -1.5063856418753589 -1.5035237481293116 -1.5034938020088413 -0.83844951834593895 -0.80623629794724616 -0.80328803893504996 -0.70291911195539403 -0.65461408847102298 -0.64113320589582989 -0.63596477176264665 -0.62990535595605079 -0.61622265841896062 -0.59964316318148159 -0.49113556320404750 -0.33264025295003014 -27.403877732317198 -20.665697762528801 -11.394869788014546 -2.6940583473526809 -1.5034938020087532 -0.80623629794720142 -0.65461408847105018 -0.64113320589591138 -0.63159978428169450 -0.62990535595602237 -0.61622265841896284 -0.49113556320416357 -0.33264025295007232 2.4468855293382219E-002 8.7868754475668512E-002 0.10853274388422125 0.11388256912391741 0.13237135719513130 0.15480189373872710 0.19209783330174893 0.25466664208165884 0.30162244652117770 0.36471747608999916 0.39243160943779459 0.39656093814998195 0.51834456449628141 0.53663357505244225 0.53810325162697514 0.65024729707169326 0.67265676379561390 0.72067547511679397 0.77982567834790317 0.79581038788219294 0.82856877455433664 0.86872953659676699 0.90946437725537776 0.92354672984448294 0.99176897705474110 1.0182100378168129 1.0196303614667455 1.1762785034409293 1.2289512992802245 1.2453739457712445 1.2811498405422486 1.2917706904807766 1.2993683228721493 1.3287069701758327 1.3531233147931958 1.4075380226826253 1.4345738111208013 1.4813361621989305 1.5451840792297653 1.5658046763263254 1.5748768790536614 1.6850699428345968 1.7065155447460394 1.7886282671582299 1.8028442094945438 2.1037612826439904 2.1075249215858221 2.1190959807344618 2.1853216297552458 2.3103648794747018 2.3992769203694158 2.8457170319946887 2.9353225343249423 2.9381126976251331 2.9393910731865809 2.9527662552912854 3.0566100872350646 3.0644119631901647 3.2950196354457555 3.4788795499688776 3.4839944216635024 3.5601114990719429 3.7365841398385684 3.8270949677981756 3.8436851374198095 3.8443039099389846 4.1585042886991959 4.2843004174222052 4.4911896197612151 0.10853274388438132 0.11388256912401240 0.13801816977978443 0.15480189373875353 0.19209783330166580 0.36471747608903154 0.39243160943627275 0.53810325161576023 0.65024729705566420 0.72067547511823837 0.77230219535250966 0.79581038788393266 0.86872953660024554 0.92354672982160735 1.0196303614647868 1.2289512992728120 1.2453739457719359 1.2811498405429875 1.2884146003261128 1.2993683228696817 1.3184740570407421 1.3531233147972321 1.4075380226828522 1.4345738111206685 1.4464105253959625 1.4813361621886210 1.5658046762391480 1.6850699428318721 1.7886282671544591 2.1075249215846772 2.1853216297559590 2.3992769203493167 2.9349235245998244 2.9353225343249543 2.9381126976251029 2.9393910731863260 3.0644119631944324 3.2320142101898459 3.2950196354457986 3.4788795499682514 3.5601114990730665 3.7365841398389743 3.8436851374194667 3.9358737582550782 4.1585042887057329 + @CHECKOUT-I, Total execution time (CPU/WALL): 197.93/ 25.92 seconds. +--executable xvtran finished with status 0 in 25.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774721 + PPPH 15378097 + PPHH 5490534 + PHPH 2841875 + PHHH 2026701 + HHHH 187567 + + TOTAL 36699495 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.04/ 4.26 seconds. +--executable xintprc finished with status 0 in 4.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.48/ 2.48 seconds. +--executable xfillfc finished with status 0 in 2.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98339 1.96550 1.96549 1.96549 + 1.96413 1.95342 1.94247 1.94247 1.94187 1.94187 1.93984 1.93858 + 1.93858 1.93436 1.93318 1.93318 1.91663 1.90725 1.90725 1.87578 + 1.87578 0.12270 0.12270 0.10247 0.10247 0.08665 0.07807 0.07030 + 0.06770 0.06770 0.02771 0.02616 0.02616 0.02405 0.02350 0.02350 + 0.02130 0.01709 0.01709 0.01239 0.01211 0.01211 0.01170 0.01153 + 0.00932 0.00932 0.00931 0.00873 0.00873 0.00831 0.00801 0.00801 + 0.00791 0.00791 0.00789 0.00770 0.00770 0.00697 0.00686 0.00659 + 0.00659 0.00588 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00443 0.00442 0.00442 0.00431 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00113 0.00113 0.00100 0.00096 0.00092 0.00088 0.00088 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 429.87/ 23.87 seconds. +--executable xdens finished with status 0 in 23.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.79/ 4.62 seconds. +--executable xanti finished with status 0 in 4.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 246.36/ 8.37 seconds. +--executable xbcktrn finished with status 0 in 8.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3623446528 + FE#1 y -0.0000000000 + C #2 x 1.3398255397 + C #2 y 0.0000000000 + C #3 x -0.0128660708 + C #3 y 1.4444960326 + C #3 z -2.5019405198 + C #4 x -0.0064330354 + C #4 y -1.4444960326 + O #5 x -1.6891605317 + O #5 y 0.0000000000 + O #6 x 0.0041929636 + O #6 y -1.7026677360 + O #6 z 2.9491070271 + O #7 x 0.0020964818 + O #7 y 1.7026677360 + + + FE#1 0.3623446528 -0.0000000000 0.0000000000 + C #2 1.3398255397 0.0000000000 0.0000000000 + C #3 1 -0.0064330354 0.7222480163 -1.2509702599 + C #3 2 -0.0064330354 0.7222480163 1.2509702599 + C #4 -0.0064330354 -1.4444960326 0.0000000000 + O #5 -1.6891605317 0.0000000000 0.0000000000 + O #6 1 0.0020964818 -0.8513338680 1.4745535136 + O #6 2 0.0020964818 -0.8513338680 -1.4745535136 + O #7 0.0020964818 1.7026677360 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -41.5655558463 + FE#1 y 0.0000000004 + C #2 x 4.7227217199 + C #2 y -0.0000000002 + C #3 x -8.0460758282 + C #3 y 2.6022115075 + C #3 z -4.5071625431 + C #4 x -4.0230379141 + C #4 y -2.6022115077 + O #5 x 57.4720564489 + O #5 y 0.0000000000 + O #6 x -5.7067390534 + O #6 y 54.9157496570 + O #6 z -95.1168685416 + O #7 x -2.8533695267 + O #7 y -54.9157496570 + + + FE#1 -41.5655558463 0.0000000004 0.0000000000 + C #2 4.7227217199 -0.0000000002 0.0000000000 + C #3 1 -4.0230379141 1.3011057538 -2.2535812716 + C #3 2 -4.0230379141 1.3011057538 2.2535812716 + C #4 -4.0230379141 -2.6022115077 0.0000000000 + O #5 57.4720564489 0.0000000000 0.0000000000 + O #6 1 -2.8533695267 27.4578748285 -47.5584342708 + O #6 2 -2.8533695267 27.4578748285 47.5584342708 + O #7 -2.8533695267 -54.9157496570 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1072401164 + FE#1 y -0.0000000000 + C #2 x 0.7103482520 + C #2 y 0.0000000000 + C #3 x -0.0329111358 + C #3 y 0.7103803486 + C #3 z -1.2304148565 + C #4 x -0.0164555679 + C #4 y -0.7103803486 + O #5 x -0.7754715503 + O #5 y -0.0000000000 + O #6 x 0.0048332571 + O #6 y -0.7809541389 + O #6 z 1.3526522470 + O #7 x 0.0024166285 + O #7 y 0.7809541389 + + + FE#1 0.1072401164 -0.0000000000 0.0000000000 + C #2 0.7103482520 0.0000000000 0.0000000000 + C #3 1 -0.0164555679 0.3551901743 -0.6152074283 + C #3 2 -0.0164555679 0.3551901743 0.6152074283 + C #4 -0.0164555679 -0.7103803486 0.0000000000 + O #5 -0.7754715503 -0.0000000000 0.0000000000 + O #6 1 0.0024166285 -0.3904770695 0.6763261235 + O #6 2 0.0024166285 -0.3904770695 -0.6763261235 + O #7 0.0024166285 0.7809541389 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.83177941 -4.65591966 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.23 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.2163696100 + FE#1 y -0.0000000004 + C #2 x 1.9683665760 + C #2 y 0.0000000001 + C #3 x 3.2445796474 + C #3 y 2.5165394480 + C #3 z -4.3587741830 + C #4 x 1.6222898237 + C #4 y -2.5165394478 + O #5 x -33.4065692079 + O #5 y -0.0000000000 + O #6 x 2.9033090339 + O #6 y -31.7839721767 + O #6 z 55.0514546763 + O #7 x 1.4516545170 + O #7 y 31.7839721767 + + + FE#1 22.2163696100 -0.0000000004 0.0000000000 + C #2 1.9683665760 0.0000000001 0.0000000000 + C #3 1 1.6222898237 1.2582697240 -2.1793870915 + C #3 2 1.6222898237 1.2582697240 2.1793870915 + C #4 1.6222898237 -2.5165394478 0.0000000000 + O #5 -33.4065692079 -0.0000000000 0.0000000000 + O #6 1 1.4516545170 -15.8919860883 27.5257273382 + O #6 2 1.4516545170 -15.8919860883 -27.5257273382 + O #7 1.4516545170 31.7839721767 0.0000000000 + + + Evaluation of 2e integral derivatives required 85.05 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0036461894 + FE#1 y 0.0000000000 + C #2 x 0.0004558804 + C #2 y 0.0000000000 + C #3 x 0.0003551016 + C #3 y 0.0001870633 + C #3 z -0.0003240032 + C #4 x 0.0001775508 + C #4 y -0.0001870633 + O #5 x 0.0029569379 + O #5 y -0.0000000000 + O #6 x -0.0001995209 + O #6 y -0.0008357732 + O #6 z 0.0014476017 + O #7 x -0.0000997604 + O #7 y 0.0008357732 + + + FE#1 -0.0036461894 0.0000000000 0.0000000000 + C #2 0.0004558804 0.0000000000 0.0000000000 + C #3 1 0.0001775508 0.0000935317 -0.0001620016 + C #3 2 0.0001775508 0.0000935317 0.0001620016 + C #4 0.0001775508 -0.0001870633 0.0000000000 + O #5 0.0029569379 -0.0000000000 0.0000000000 + O #6 1 -0.0000997604 -0.0004178866 0.0007238008 + O #6 2 -0.0000997604 -0.0004178866 -0.0007238008 + O #7 -0.0000997604 0.0008357732 0.0000000000 + + + Molecular gradient norm 0.511E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.43271952 -1.09986350 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 87.26/ 51.54 seconds. +--executable xvdint finished with status 0 in 51.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.003646189360795 0.000000000000100 0.000000000000000 + 0.000455880387692 0.000000000000069 0.000000000000000 + 0.000177550783512 0.000093531666358 -0.000162001598342 + 0.000177550783512 0.000093531666358 0.000162001598342 + 0.000177550783452 -0.000187063333155 0.000000000000000 + 0.002956937904367 -0.000000000000020 0.000000000000000 + -0.000099760427269 -0.000417886603322 0.000723800828891 + -0.000099760427269 -0.000417886603322 -0.000723800828891 + -0.000099760427262 0.000835773206757 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .16050E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.354294601435455 0.000455880387699 + [rFeCE] 3.490180688449152 0.000180775507919 + [aCAxC] 1.605580266045907 -0.000481511096761 + [rFeCE] 3.490180688449152 0.000180775507919 + [aCAxC] 1.605580266045907 -0.000481511096761 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.490180688449152 0.000180775507919 + [aCAxC] 1.605580266045907 -0.000481511096761 + [dnC ] -2.094395102393196 0.000000000000389 + [rFeOA] 5.548898127395068 0.002956937904373 + [aCAxC] 1.605580266045907 -0.000481511096761 + [d0 ] 0.000000000000000 -0.000000000000009 + [rFeOE] 5.676491209118876 -0.000833483501195 + [aCAxO] 1.591886752989591 0.000666214280779 + [d0 ] 0.000000000000000 -0.000000000000009 + [rFeOE] 5.676491209118876 -0.000833483501195 + [aCAxO] 1.591886752989591 0.000666214280779 + [d0 ] -0.000000000000000 -0.000000000000009 + [rFeOE] 5.676491209118876 -0.000833483501195 + [aCAxO] 1.591886752989591 0.000666214280779 + [d0 ] 0.000000000000000 -0.000000000000009 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.227082 0.253642 -0.117790 -0.723692 -0.065366 + rFeCE 0.253642 1.676449 -0.119380 0.128702 -0.770013 + aCAxC -0.117790 -0.119380 0.758430 0.175998 0.078287 + rFeOA -0.723692 0.128702 0.175998 1.570482 -0.080954 + rFeOE -0.065366 -0.770013 0.078287 -0.080954 1.780587 + aCAxO 0.039643 0.187057 -0.382544 -0.179518 -0.118553 + + aCAxO + rFeCA 0.039643 + rFeCE 0.187057 + aCAxC -0.382544 + rFeOA -0.179518 + rFeOE -0.118553 + aCAxO 0.524895 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.145519 0.675523 0.385644 0.105908 0.569329 + rFeCE -0.095840 -0.327767 0.234774 0.604161 -0.090274 + aCAxC 0.548199 -0.317217 0.705741 -0.251095 -0.154560 + rFeOA 0.123407 0.566702 0.064774 0.233593 -0.776548 + rFeOE -0.000865 -0.115918 0.115006 0.686198 0.169202 + aCAxO 0.808633 -0.031969 -0.529781 0.187858 0.110319 + + 6 + rFeCA 0.196011 + rFeCE 0.674615 + aCAxC -0.117658 + rFeOA -0.042785 + rFeOE -0.688359 + aCAxO 0.130240 + The eigenvalues of the Hessian matrix: + 0.22325 0.56156 0.97043 1.00388 2.19419 2.58462 + Gradients along Hessian eigenvectors: + 0.00081 0.00232 -0.00102 0.00040 -0.00203 0.00143 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00483. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0004558804 -0.0013402284 1.7750162530 1.7736760246 + rFeCE 0.0001807755 0.0003816737 1.8469240732 1.8473057468 + aCAxC -0.0004815111 0.0024533602 91.9929729139 91.9954262742 + rFeOA 0.0029569379 -0.0018546777 2.9363504202 2.9344957425 + rFeOE -0.0008334835 0.0002655153 3.0038697710 3.0041352862 + aCAxO 0.0006662143 -0.1122153157 91.2083924091 91.0961770934 +-------------------------------------------------------------------------- + Minimum force: 0.000180776 / RMS force: 0.001313670 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303414283 0.0392178544 0.0392178544 + Rotational constants (in MHz): + 909.6132650499 1175.7218624516 1175.7218624516 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71067062 0.00000000 -0.00000000 + C 6 2.64109132 0.00000000 -0.00000000 + C 6 -0.83222284 1.74439255 -3.02137652 + C 6 -0.83222284 -3.48878510 0.00000000 + C 6 -0.83222284 1.74439255 3.02137652 + O 8 4.83472268 0.00000000 -0.00000000 + O 8 -0.81927565 2.83797701 -4.91552037 + O 8 -0.81927565 -5.67595402 0.00000000 + O 8 -0.81927565 2.83797701 4.91552037 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77368 0.00000 + C [ 3] 1.84731 2.60512 0.00000 + C [ 4] 1.84731 2.60512 3.19769 0.00000 + C [ 5] 1.84731 2.60512 3.19769 3.19769 0.00000 + O [ 6] 2.93450 1.16082 3.52155 3.52155 3.52155 + O [ 7] 3.00414 3.51776 1.15742 4.23971 4.23971 + O [ 8] 3.00414 3.51776 4.23971 1.15742 4.23971 + O [ 9] 3.00414 3.51776 4.23971 4.23971 1.15742 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23950 0.00000 + O [ 8] 4.23950 5.20236 0.00000 + O [ 9] 4.23950 5.20236 5.20236 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303414283 0.0392178544 0.0392178544 + Rotational constants (in MHz): + 909.6132650499 1175.7218624516 1175.7218624516 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.52/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710670617021925 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.641091319839751 0.000000000000001 -0.000000000000002 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.832222840637677 1.744392549108678 -3.021376523400821 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.832222840637675 -3.488785098217356 0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.834722677411778 0.000000000000001 -0.000000000000002 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.819275649876397 2.837977009138287 -4.915520370539880 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.819275649876395 -5.675954018276576 0.000000000000005 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.3036621614 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.77/ 0.09 SECONDS. + @TWOEL-I, 11919445 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782252 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7646872 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34348569. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.58/ 18.65 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.74/ 18.78 seconds. +--executable xvmol finished with status 0 in 18.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.44/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.226574358923017 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225994254991519 0.5535302648D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.226000381371477 0.1640508271D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.226000291725768 0.3679507311D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.226002298622234 0.2640457894D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.226002403047232 0.2467823210D-03 + current occupation vector + 28 13 + 28 13 + 6 -1713.226002453939373 0.2124540347D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.226002456730612 0.8466894957D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.226002457423647 0.1511253010D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.226002458180346 0.4186923631D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.226002458395442 0.1901031677D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.226002458414996 0.8486448967D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.226002458390894 0.3473157997D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.226002458419543 0.2488420799D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.226002458406356 0.2235910825D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.226002458394078 0.1664017602D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.226002458399989 0.1275944587D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.226002458419089 0.2743516108D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.226002458424546 0.1146518642D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.226002458418634 0.7400538099D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.226002458414541 0.2984044550D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.226002458419089 0.1680161688D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.226002458416815 0.5118281354D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.226002458419543 0.4406979892D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.226002458413632 0.3195703702D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.226002458410449 0.2982416092D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.226002458413177 0.5449069640D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.226002458419543 0.1616531797D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.226002458408630 0.2606420413D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.226002458416815 0.1983076814D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.226002458411813 0.6673985808D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.226002458429093 0.1039637709D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.226002458405901 0.9246501342D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.226002458414087 0.1260168858D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.226002458414996 0.6167493183D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000071 + E(SCF)= -1713.226002458425000 0.3216032995D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596302245 -7111.9571033222 A1 A' (1) + 2 2 -31.9275052061 -868.7915851681 A1 A' (1) + 3 3 -27.4136172320 -745.9624488813 A1 A' (1) + 4 4 -27.4037968541 -745.6952228131 E A' (1) + 5 98 -27.4037968541 -745.6952228131 E A'' (2) + 6 5 -20.6702211205 -562.4653118716 A1 A' (1) + 7 6 -20.6657134930 -562.3426530920 A' (1) + 8 99 -20.6657134930 -562.3426530919 A'' (2) + 9 7 -20.6657131059 -562.3426425577 A' (1) + 10 8 -11.3967526169 -310.1214049742 A1 A' (1) + 11 9 -11.3949093278 -310.0712465276 A' (1) + 12 100 -11.3949093278 -310.0712465276 A'' (2) + 13 10 -11.3949091130 -310.0712406814 A' (1) + 14 11 -4.1164265764 -112.0136618080 A1 A' (1) + 15 12 -2.7055244488 -73.6210630756 A1 A' (1) + 16 13 -2.6939678849 -73.3065929838 E A' (1) + 17 101 -2.6939678849 -73.3065929838 E A'' (2) + 18 14 -1.5066158113 -40.9971004770 A1 A' (1) + 19 15 -1.5035302354 -40.9131376880 A1 A' (1) + 20 16 -1.5034901680 -40.9120473996 E A' (1) + 21 102 -1.5034901680 -40.9120473995 E A'' (2) + 22 17 -0.8384041629 -22.8141371215 A1 A' (1) + 23 18 -0.8062403324 -21.9389147969 E A' (1) + 24 103 -0.8062403324 -21.9389147969 E A'' (2) + 25 19 -0.8032483713 -21.8574993972 A1 A' (1) + 26 20 -0.7029040117 -19.1269905546 A1 A' (1) + 27 21 -0.6547384462 -17.8163388863 E A' (1) + 28 104 -0.6547384462 -17.8163388863 E A'' (2) + 29 105 -0.6411113996 -17.4455280974 E A'' (2) + 30 22 -0.6411113996 -17.4455280974 E A' (1) + 31 23 -0.6359351530 -17.3046752665 A1 A' (1) + 32 106 -0.6315928407 -17.1865149421 A2 A'' (2) + 33 24 -0.6298069588 -17.1379186245 E A' (1) + 34 107 -0.6298069588 -17.1379186245 E A'' (2) + 35 25 -0.6162961079 -16.7702696796 E A' (1) + 36 108 -0.6162961079 -16.7702696796 E A'' (2) + 37 26 -0.5997154230 -16.3190863052 A1 A' (1) + 38 27 -0.4910085629 -13.3610222567 E A' (1) + 39 109 -0.4910085629 -13.3610222567 E A'' (2) + 40 110 -0.3326196078 -9.0510396743 E A'' (2) + 41 28 -0.3326196078 -9.0510396742 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244487741 0.6652849654 A1 A' (1) + 43 30 0.0880269858 2.3953360596 A1 A' (1) + 44 31 0.1085636909 2.9541682172 E A' (1) + 45 111 0.1085636909 2.9541682172 E A'' (2) + 46 112 0.1139538728 3.1008425215 E A'' (2) + 47 32 0.1139538728 3.1008425215 E A' (1) + 48 33 0.1323864333 3.6024179928 A1 A' (1) + 49 113 0.1379989506 3.7551423544 A2 A'' (2) + 50 114 0.1546287340 4.2076617654 E A'' (2) + 51 34 0.1546287340 4.2076617655 E A' (1) + 52 35 0.1924874958 5.2378510475 E A' (1) + 53 115 0.1924874958 5.2378510475 E A'' (2) + 54 36 0.2548413139 6.9345846990 A1 A' (1) + 55 37 0.3017561713 8.2112028717 A1 A' (1) + 56 38 0.3648582501 9.9282977299 E A' (1) + 57 116 0.3648582501 9.9282977301 E A'' (2) + 58 39 0.3922546625 10.6737920123 E A' (1) + 59 117 0.3922546625 10.6737920125 E A'' (2) + 60 40 0.3959380582 10.7740223045 A1 A' (1) + 61 41 0.5186910651 14.1143014398 A1 A' (1) + 62 42 0.5367442715 14.6055541595 A1 A' (1) + 63 43 0.5381104975 14.6427310578 E A' (1) + 64 118 0.5381104975 14.6427310580 E A'' (2) + 65 44 0.6500851827 17.6897171501 E A' (1) + 66 119 0.6500851828 17.6897171509 E A'' (2) + 67 45 0.6728248818 18.3084958204 A1 A' (1) + 68 46 0.7205332724 19.6067071274 E A' (1) + 69 120 0.7205332724 19.6067071275 E A'' (2) + 70 121 0.7722500721 21.0139927938 A2 A'' (2) + 71 47 0.7796628477 21.2157046718 A1 A' (1) + 72 48 0.7960397222 21.6613420826 E A' (1) + 73 122 0.7960397222 21.6613420826 E A'' (2) + 74 49 0.8286043369 22.5474702991 A1 A' (1) + 75 50 0.8687384494 23.6395750198 E A' (1) + 76 123 0.8687384494 23.6395750198 E A'' (2) + 77 51 0.9097826597 24.7564447644 A1 A' (1) + 78 52 0.9234350350 25.1279447812 E A' (1) + 79 124 0.9234350350 25.1279447814 E A'' (2) + 80 53 0.9919606142 26.9926205915 A1 A' (1) + 81 54 1.0184200734 27.7126190782 A1 A' (1) + 82 55 1.0196484025 27.7460436132 E A' (1) + 83 125 1.0196484025 27.7460436132 E A'' (2) + 84 56 1.1770616194 32.0294750122 A1 A' (1) + 85 57 1.2288471004 33.4386295882 E A' (1) + 86 126 1.2288471004 33.4386295883 E A'' (2) + 87 58 1.2453329167 33.8872314580 E A' (1) + 88 127 1.2453329167 33.8872314580 E A'' (2) + 89 59 1.2816128991 34.8744599676 E A' (1) + 90 128 1.2816128991 34.8744599676 E A'' (2) + 91 129 1.2883696449 35.0583203672 A2 A'' (2) + 92 60 1.2913648382 35.1398237218 A1 A' (1) + 93 61 1.2980382056 35.3214152809 E A' (1) + 94 130 1.2980382056 35.3214152810 E A'' (2) + 95 131 1.3184739343 35.8774997278 A2 A'' (2) + 96 62 1.3282075868 36.1423658783 A1 A' (1) + 97 63 1.3542121210 36.8499852289 E A' (1) + 98 132 1.3542121210 36.8499852290 E A'' (2) + 99 64 1.4070899698 38.2888646456 E A' (1) + 100 133 1.4070899698 38.2888646456 E A'' (2) + 101 65 1.4345733282 39.0367248496 E A' (1) + 102 134 1.4345733282 39.0367248496 E A'' (2) + 103 135 1.4463971212 39.3584666148 A2 A'' (2) + 104 136 1.4812858444 40.3078370370 E A'' (2) + 105 66 1.4812858444 40.3078370370 E A' (1) + 106 67 1.5445874088 42.0303601746 A1 A' (1) + 107 68 1.5662901618 42.6209221075 E A' (1) + 108 137 1.5662901619 42.6209221105 E A'' (2) + 109 69 1.5751356032 42.8616188066 A1 A' (1) + 110 70 1.6860248428 45.8790684206 E A' (1) + 111 138 1.6860248429 45.8790684208 E A'' (2) + 112 71 1.7066489976 46.4402802022 A1 A' (1) + 113 72 1.7877936917 48.6483395841 E A' (1) + 114 139 1.7877936917 48.6483395847 E A'' (2) + 115 73 1.8049952853 49.1164187436 A1 A' (1) + 116 74 2.1035429859 57.2403146883 A1 A' (1) + 117 75 2.1081879738 57.3667112351 E A' (1) + 118 140 2.1081879738 57.3667112351 E A'' (2) + 119 76 2.1199590545 57.6870186255 A1 A' (1) + 120 77 2.1847989763 59.4514025956 E A' (1) + 121 141 2.1847989763 59.4514025956 E A'' (2) + 122 78 2.3103150691 62.8668691206 A1 A' (1) + 123 79 2.3988667502 65.2764828666 E A' (1) + 124 142 2.3988667503 65.2764828669 E A'' (2) + 125 80 2.8451825371 77.4213528613 A1 A' (1) + 126 143 2.9348959893 79.8625800034 A2 A'' (2) + 127 81 2.9353943932 79.8761422634 E A' (1) + 128 144 2.9353943932 79.8761422634 E A'' (2) + 129 82 2.9381628678 79.9514762875 E A' (1) + 130 145 2.9381628678 79.9514762875 E A'' (2) + 131 146 2.9394528057 79.9865772810 E A'' (2) + 132 83 2.9394528057 79.9865772810 E A' (1) + 133 84 2.9527353853 80.3480146477 A1 A' (1) + 134 85 3.0580852488 83.2147301738 A1 A' (1) + 135 86 3.0639261320 83.3736686882 E A' (1) + 136 147 3.0639261320 83.3736686884 E A'' (2) + 137 148 3.2321261811 87.9506247113 A2 A'' (2) + 138 87 3.2948608831 89.6577227403 E A' (1) + 139 149 3.2948608831 89.6577227403 E A'' (2) + 140 88 3.4790262568 94.6691173325 E A' (1) + 141 150 3.4790262568 94.6691173325 E A'' (2) + 142 89 3.4840781956 94.8065875758 A1 A' (1) + 143 90 3.5604118351 96.8837315068 E A' (1) + 144 151 3.5604118351 96.8837315068 E A'' (2) + 145 91 3.7364504762 101.6739864623 E A' (1) + 146 152 3.7364504762 101.6739864623 E A'' (2) + 147 92 3.8273917424 104.1486241257 A1 A' (1) + 148 93 3.8437934256 104.5949366145 E A' (1) + 149 153 3.8437934256 104.5949366145 E A'' (2) + 150 94 3.8449771834 104.6271483031 A1 A' (1) + 151 154 3.9352202730 107.0827876126 A2 A'' (2) + 152 95 4.1584938538 113.1583706219 E A' (1) + 153 155 4.1584938538 113.1583706222 E A'' (2) + 154 96 4.2854709852 116.6135940283 A1 A' (1) + 155 97 4.4911357141 122.2100158178 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 90.29/ 11.32 seconds. +--executable xvscf finished with status 0 in 11.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919445 AO integrals were read. + 7477413 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7646872 AO integrals were read. + 5301332 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782252 AO integrals were read. + 10289556 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5066158 1 70 2.1035430 1 + 2 -1.5035302 1 71 2.1081880 1 + 3 -1.5034902 1 72 2.1199591 1 + 4 -0.8384042 1 73 2.1847990 1 + 5 -0.8062403 1 74 2.3103151 1 + 6 -0.8032484 1 75 2.3988668 1 + 7 -0.7029040 1 76 2.8451825 1 + 8 -0.6547384 1 77 2.9353944 1 + 9 -0.6411114 1 78 2.9381629 1 + 10 -0.6359352 1 79 2.9394528 1 + 11 -0.6298070 1 80 2.9527354 1 + 12 -0.6162961 1 81 3.0580852 1 + 13 -0.5997154 1 82 3.0639261 1 + 14 -0.4910086 1 83 3.2948609 1 + 15 -0.3326196 1 84 3.4790263 1 + 16 -1.5034902 2 85 3.4840782 1 + 17 -0.8062403 2 86 3.5604118 1 + 18 -0.6547384 2 87 3.7364505 1 + 19 -0.6411114 2 88 3.8273917 1 + 20 -0.6315928 2 89 3.8437934 1 + 21 -0.6298070 2 90 3.8449772 1 + 22 -0.6162961 2 91 4.1584939 1 + 23 -0.4910086 2 92 4.2854710 1 + 24 -0.3326196 2 93 4.4911357 1 + 25 0.0244488 1 94 0.1085637 2 + 26 0.0880270 1 95 0.1139539 2 + 27 0.1085637 1 96 0.1379990 2 + 28 0.1139539 1 97 0.1546287 2 + 29 0.1323864 1 98 0.1924875 2 + 30 0.1546287 1 99 0.3648583 2 + 31 0.1924875 1 100 0.3922547 2 + 32 0.2548413 1 101 0.5381105 2 + 33 0.3017562 1 102 0.6500852 2 + 34 0.3648583 1 103 0.7205333 2 + 35 0.3922547 1 104 0.7722501 2 + 36 0.3959381 1 105 0.7960397 2 + 37 0.5186911 1 106 0.8687384 2 + 38 0.5367443 1 107 0.9234350 2 + 39 0.5381105 1 108 1.0196484 2 + 40 0.6500852 1 109 1.2288471 2 + 41 0.6728249 1 110 1.2453329 2 + 42 0.7205333 1 111 1.2816129 2 + 43 0.7796628 1 112 1.2883696 2 + 44 0.7960397 1 113 1.2980382 2 + 45 0.8286043 1 114 1.3184739 2 + 46 0.8687384 1 115 1.3542121 2 + 47 0.9097827 1 116 1.4070900 2 + 48 0.9234350 1 117 1.4345733 2 + 49 0.9919606 1 118 1.4463971 2 + 50 1.0184201 1 119 1.4812858 2 + 51 1.0196484 1 120 1.5662902 2 + 52 1.1770616 1 121 1.6860248 2 + 53 1.2288471 1 122 1.7877937 2 + 54 1.2453329 1 123 2.1081880 2 + 55 1.2816129 1 124 2.1847990 2 + 56 1.2913648 1 125 2.3988668 2 + 57 1.2980382 1 126 2.9348960 2 + 58 1.3282076 1 127 2.9353944 2 + 59 1.3542121 1 128 2.9381629 2 + 60 1.4070900 1 129 2.9394528 2 + 61 1.4345733 1 130 3.0639261 2 + 62 1.4812858 1 131 3.2321262 2 + 63 1.5445874 1 132 3.2948609 2 + 64 1.5662902 1 133 3.4790263 2 + 65 1.5751356 1 134 3.5604118 2 + 66 1.6860248 1 135 3.7364505 2 + 67 1.7066490 1 136 3.8437934 2 + 68 1.7877937 1 137 3.9352203 2 + 69 1.8049953 1 138 4.1584939 2 +------------------------------------------------------------------------ + -1.5066158112702868 -1.5035302353655242 -1.5034901679990451 -0.83840416292422526 -0.80624033237797488 -0.80324837131286475 -0.70290401165716598 -0.65473844620246491 -0.64111139962837826 -0.63593515302654757 -0.62980695882260862 -0.61629610788600042 -0.59971542296645930 -0.49100856286001549 -0.33261960780043254 -1.5034901679986925 -0.80624033237761006 -0.65473844620225696 -0.64111139962884633 -0.63159284074096422 -0.62980695882238003 -0.61629610788579658 -0.49100856286000127 -0.33261960780244793 2.4448774087852679E-002 8.8026985778555958E-002 0.10856369092778130 0.11395387275766465 0.13238643327310026 0.15462873399706240 0.19248749578379254 0.25484131391037113 0.30175617134346128 0.36485825009151474 0.39225466252096158 0.39593805820492656 0.51869106514549856 0.53674427149962045 0.53811049745569473 0.65008518273493487 0.67282488182447309 0.72053327238926679 0.77966284771046435 0.79603972220591890 0.82860433692843483 0.86873844935611888 0.90978265972238259 0.92343503495729351 0.99196061423055548 1.0184200733519364 1.0196484024857229 1.1770616194464587 1.2288471003724570 1.2453329167375293 1.2816128990928009 1.2913648382111256 1.2980382056189588 1.3282075867675174 1.3542121209797402 1.4070899697672781 1.4345733282180813 1.4812858444006161 1.5445874087610094 1.5662901617669920 1.5751356032350856 1.6860248428451003 1.7066489975730177 1.7877936916680406 1.8049952853042539 2.1035429859205643 2.1081879738261695 2.1199590545448919 2.1847989762857303 2.3103150691206396 2.3988667502496752 2.8451825371486734 2.9353943931939503 2.9381628678065392 2.9394528056595890 2.9527353852850182 3.0580852487572527 3.0639261320404274 3.2948608831216957 3.4790262568021011 3.4840781955898068 3.5604118350995924 3.7364504761735660 3.8273917424472672 3.8437934256038311 3.8449771834499806 4.1584938537853118 4.2854709852148716 4.4911357141004480 0.10856369092800545 0.11395387275713513 0.13799895062908285 0.15462873399608409 0.19248749578445479 0.36485825009954320 0.39225466252956687 0.53811049746209705 0.65008518276515059 0.72053327238990472 0.77225007214500840 0.79603972220738817 0.86873844935857891 0.92343503496445001 1.0196484024859882 1.2288471003762220 1.2453329167397518 1.2816128990930189 1.2883696448609567 1.2980382056199071 1.3184739342523528 1.3542121209832119 1.4070899697673489 1.4345733282182032 1.4463971212433240 1.4812858444005872 1.5662901618787144 1.6860248428517672 1.7877936916915549 2.1081879738271514 2.1847989762858266 2.3988667502621395 2.9348959892796906 2.9353943931940254 2.9381628678068830 2.9394528056593177 3.0639261320451414 3.2321261811081823 3.2948608831219106 3.4790262568026074 3.5604118351008536 3.7364504761739648 3.8437934256041877 3.9352202730200307 4.1584938537949299 + @CHECKOUT-I, Total execution time (CPU/WALL): 160.84/ 21.98 seconds. +--executable xvtran finished with status 0 in 22.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774726 + PPPH 8991803 + PPHH 1877923 + PHPH 988417 + PHHH 412557 + HHHH 22875 + + TOTAL 23068301 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.226002458425 a.u. + E2(AA) = -0.273245905091 a.u. + E2(AB) = -1.214296463077 a.u. + E2(TOT) = -1.760788273258 a.u. + Total MP2 energy = -1714.986790731683 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07832 [ 24 24 97 97]-0.07832 [ 24 15 97 30]-0.05494 +[ 15 24 30 97]-0.05494 [ 24 14 97 27] 0.04402 [ 14 24 27 97] 0.04402 +[ 23 15 94 30] 0.04402 [ 15 23 30 94] 0.04402 [ 15 15 30 28]-0.04326 +[ 15 15 28 30]-0.04326 [ 24 24 97 95]-0.04326 [ 24 24 95 97]-0.04326 +[ 15 14 30 27] 0.04067 [ 14 15 27 30] 0.04067 [ 23 24 94 97] 0.04067 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6861563411. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.35/ 3.11 seconds. +--executable xintprc finished with status 0 in 3.15 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.760788273258 a.u. + The total correlation energy is -1.417234064489 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10147476E+00. + Largest element of DIIS residual : 0.10147476E+00. + The total correlation energy is -1.724683027879 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.88478268E-01. + Largest element of DIIS residual : 0.19871522E-01. + The total correlation energy is -1.599401629601 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38123453E-01. + Largest element of DIIS residual : 0.18268468E-01. + The total correlation energy is -1.603694201352 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10656876E-01. + Largest element of DIIS residual : 0.74360920E-02. + The total correlation energy is -1.622797047904 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38101796E-02. + Largest element of DIIS residual : 0.35395904E-02. + The total correlation energy is -1.623951825124 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36146556E-02. + Largest element of DIIS residual : 0.25691229E-02. + The total correlation energy is -1.624966031019 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13156682E-02. + Largest element of DIIS residual : 0.85891076E-03. + The total correlation energy is -1.626849791323 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79853266E-03. + Largest element of DIIS residual : -0.40806738E-03. + The total correlation energy is -1.626342105576 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.26711605E-03. + Largest element of DIIS residual : -0.16840824E-03. + The total correlation energy is -1.626268468664 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19035876E-03. + Largest element of DIIS residual : 0.11553282E-03. + The total correlation energy is -1.626444068374 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.84907882E-04. + Largest element of DIIS residual : 0.80810151E-04. + The total correlation energy is -1.626338316427 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52256164E-04. + Largest element of DIIS residual : 0.33161408E-04. + The total correlation energy is -1.626386236213 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28575974E-04. + Largest element of DIIS residual : -0.22806997E-04. + The total correlation energy is -1.626402545053 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13110427E-04. + Largest element of DIIS residual : 0.12201573E-04. + The total correlation energy is -1.626389504516 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13985512E-04. + Largest element of DIIS residual : -0.74758959E-05. + The total correlation energy is -1.626390172639 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.86665794E-05. + Largest element of DIIS residual : 0.44913307E-05. + The total correlation energy is -1.626395805089 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.46092527E-05. + Largest element of DIIS residual : 0.35280027E-05. + The total correlation energy is -1.626389112773 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24464484E-05. + Largest element of DIIS residual : -0.21526829E-05. + The total correlation energy is -1.626391918705 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19747136E-05. + Largest element of DIIS residual : -0.17973867E-05. + The total correlation energy is -1.626391200076 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10429541E-05. + Largest element of DIIS residual : -0.98153554E-06. + The total correlation energy is -1.626390341650 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.99122201E-06. + Largest element of DIIS residual : -0.62685907E-06. + The total correlation energy is -1.626390098826 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.40301236E-06. + Largest element of DIIS residual : -0.34071495E-06. + The total correlation energy is -1.626390298428 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.22711302E-06. + Largest element of DIIS residual : -0.14593332E-06. + The total correlation energy is -1.626389842687 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10147632E-06. + Largest element of DIIS residual : 0.16827385E-06. + The total correlation energy is -1.626390048166 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.18525856E-06. + Largest element of DIIS residual : -0.83151095E-07. + The total correlation energy is -1.626389940656 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54338237E-07. + Largest element of DIIS residual : 0.67722353E-07. + The total correlation energy is -1.626389906400 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.74041040E-07. + Largest element of DIIS residual : -0.35691410E-07. + The total correlation energy is -1.626389914845 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31665804E-07. + Largest element of DIIS residual : 0.31678914E-07. + The total correlation energy is -1.626389941368 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.21509057E-07. + Largest element of DIIS residual : 0.19517212E-07. + The total correlation energy is -1.626389921629 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16661316E-07. + Largest element of DIIS residual : 0.20581579E-07. + The total correlation energy is -1.626389942955 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.83531579E-08. + Largest element of DIIS residual : 0.75874409E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.626389938422 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 27 ] 0.11487 [ 23 94 ] 0.11487 [ 13 33 ] 0.08028 +[ 13 25 ] 0.06978 [ 13 32 ]-0.06735 [ 23 95 ]-0.06098 +[ 14 28 ]-0.06098 [ 10 32 ] 0.05128 [ 8 27 ]-0.05041 +[ 18 94 ]-0.05041 [ 20 96 ] 0.05033 [ 13 36 ] 0.04590 +[ 10 33 ]-0.04337 [ 13 29 ] 0.04289 [ 18 95 ] 0.04255 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3070115311. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05856 [ 24 24 97 97]-0.05856 [ 14 14 27 27]-0.03613 +[ 23 23 94 94]-0.03613 [ 15 15 30 28]-0.03067 [ 15 15 28 30]-0.03067 +[ 24 24 97 95]-0.03067 [ 24 24 95 97]-0.03067 [ 24 14 97 27] 0.03004 +[ 14 24 27 97] 0.03004 [ 23 15 94 30] 0.03004 [ 15 23 30 94] 0.03004 +[ 24 15 97 30]-0.02852 [ 15 24 30 97]-0.02852 [ 20 20 96 96]-0.02852 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6804924958. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.760788273258 -1714.986790731683 DIIS + 1 -1.417234064489 -1714.643236522914 DIIS + 2 -1.724683027879 -1714.950685486304 DIIS + 3 -1.599401629601 -1714.825404088026 DIIS + 4 -1.603694201352 -1714.829696659777 DIIS + 5 -1.622797047904 -1714.848799506329 DIIS + 6 -1.623951825124 -1714.849954283549 DIIS + 7 -1.624966031019 -1714.850968489444 DIIS + 8 -1.626849791323 -1714.852852249748 DIIS + 9 -1.626342105576 -1714.852344564001 DIIS + 10 -1.626268468664 -1714.852270927089 DIIS + 11 -1.626444068374 -1714.852446526799 DIIS + 12 -1.626338316427 -1714.852340774852 DIIS + 13 -1.626386236213 -1714.852388694638 DIIS + 14 -1.626402545053 -1714.852405003478 DIIS + 15 -1.626389504516 -1714.852391962941 DIIS + 16 -1.626390172639 -1714.852392631065 DIIS + 17 -1.626395805089 -1714.852398263514 DIIS + 18 -1.626389112773 -1714.852391571198 DIIS + 19 -1.626391918705 -1714.852394377130 DIIS + 20 -1.626391200076 -1714.852393658501 DIIS + 21 -1.626390341650 -1714.852392800075 DIIS + 22 -1.626390098826 -1714.852392557251 DIIS + 23 -1.626390298428 -1714.852392756853 DIIS + 24 -1.626389842687 -1714.852392301112 DIIS + 25 -1.626390048166 -1714.852392506591 DIIS + 26 -1.626389940656 -1714.852392399081 DIIS + 27 -1.626389906400 -1714.852392364825 DIIS + 28 -1.626389914845 -1714.852392373271 DIIS + 29 -1.626389941368 -1714.852392399793 DIIS + 30 -1.626389921629 -1714.852392380054 DIIS + 31 -1.626389938422 -1714.852392396847 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852392396847 + E(CCSD + T(CCSD)) = -1714.982691219052 + E(CCSD(T)) = -1714.949068939962 + @CHECKOUT-I, Total execution time (CPU/WALL): 30666.86/ 978.06 seconds. +--executable xvcc finished with status 0 in 978.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.65069996E-01. + Largest element of DIIS residual : -0.65069996E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.60061733E-01. + Largest element of DIIS residual : -0.73765286E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.73488393E-02. + Largest element of DIIS residual : 0.23925631E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16967325E-02. + Largest element of DIIS residual : -0.17844186E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.70830010E-03. + Largest element of DIIS residual : 0.56860532E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45814417E-03. + Largest element of DIIS residual : -0.43004835E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20245484E-03. + Largest element of DIIS residual : -0.14891921E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.84607507E-04. + Largest element of DIIS residual : 0.82932864E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.50932913E-04. + Largest element of DIIS residual : -0.50739462E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27797327E-04. + Largest element of DIIS residual : 0.27481297E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19775841E-04. + Largest element of DIIS residual : -0.14313827E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.72638151E-05. + Largest element of DIIS residual : -0.45026727E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.60315783E-05. + Largest element of DIIS residual : -0.46230331E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31358687E-05. + Largest element of DIIS residual : -0.38950536E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.17916757E-05. + Largest element of DIIS residual : -0.13734236E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14448189E-05. + Largest element of DIIS residual : -0.93807946E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55825249E-06. + Largest element of DIIS residual : -0.38592253E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33379221E-06. + Largest element of DIIS residual : -0.30914828E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21518081E-06. + Largest element of DIIS residual : -0.15623438E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19067373E-06. + Largest element of DIIS residual : 0.15977406E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.55442475E-07. + Largest element of DIIS residual : -0.48828527E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32183139E-07. + Largest element of DIIS residual : 0.18743836E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.17710518E-07. + Largest element of DIIS residual : -0.15030676E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.95688927E-08. + Largest element of DIIS residual : -0.93492682E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1952.84/ 67.32 seconds. +--executable xlambda finished with status 0 in 67.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.022 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.226002458425000 0.0000000000D+00 + + + calling reload -8905647505310 -8905647505465 -8905647474821 -8905647450796 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000071 + E(SCF)= -1713.226002458425000 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596302245 -7111.9571033222 A1 A' (1) + 2 2 -31.9275052061 -868.7915851681 A1 A' (1) + 3 3 -27.4136172320 -745.9624488813 A1 A' (1) + 4 4 -27.4037968541 -745.6952228131 E A' (1) + 5 98 -27.4037968541 -745.6952228131 E A'' (2) + 6 5 -20.6702211205 -562.4653118716 A1 A' (1) + 7 6 -20.6657134930 -562.3426530920 A' (1) + 8 99 -20.6657134930 -562.3426530919 A'' (2) + 9 7 -20.6657131059 -562.3426425577 A' (1) + 10 8 -11.3967526169 -310.1214049742 A1 A' (1) + 11 9 -11.3949093278 -310.0712465276 A' (1) + 12 100 -11.3949093278 -310.0712465276 A'' (2) + 13 10 -11.3949091130 -310.0712406814 A' (1) + 14 11 -4.1164265764 -112.0136618080 A1 A' (1) + 15 12 -2.7055244488 -73.6210630756 A1 A' (1) + 16 13 -2.6939678849 -73.3065929838 E A' (1) + 17 101 -2.6939678849 -73.3065929838 E A'' (2) + 18 14 -1.5066158113 -40.9971004770 A1 A' (1) + 19 15 -1.5035302354 -40.9131376880 A1 A' (1) + 20 16 -1.5034901680 -40.9120473996 E A' (1) + 21 102 -1.5034901680 -40.9120473995 E A'' (2) + 22 17 -0.8384041629 -22.8141371215 A1 A' (1) + 23 18 -0.8062403324 -21.9389147969 E A' (1) + 24 103 -0.8062403324 -21.9389147969 E A'' (2) + 25 19 -0.8032483713 -21.8574993972 A1 A' (1) + 26 20 -0.7029040117 -19.1269905546 A1 A' (1) + 27 21 -0.6547384462 -17.8163388863 E A' (1) + 28 104 -0.6547384462 -17.8163388863 E A'' (2) + 29 105 -0.6411113996 -17.4455280974 E A'' (2) + 30 22 -0.6411113996 -17.4455280974 E A' (1) + 31 23 -0.6359351530 -17.3046752665 A1 A' (1) + 32 106 -0.6315928407 -17.1865149421 A2 A'' (2) + 33 24 -0.6298069588 -17.1379186245 E A' (1) + 34 107 -0.6298069588 -17.1379186245 E A'' (2) + 35 25 -0.6162961079 -16.7702696796 E A' (1) + 36 108 -0.6162961079 -16.7702696796 E A'' (2) + 37 26 -0.5997154230 -16.3190863052 A1 A' (1) + 38 27 -0.4910085629 -13.3610222567 E A' (1) + 39 109 -0.4910085629 -13.3610222567 E A'' (2) + 40 110 -0.3326196078 -9.0510396743 E A'' (2) + 41 28 -0.3326196078 -9.0510396742 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244487741 0.6652849654 A1 A' (1) + 43 30 0.0880269858 2.3953360596 A1 A' (1) + 44 31 0.1085636909 2.9541682172 E A' (1) + 45 111 0.1085636909 2.9541682172 E A'' (2) + 46 112 0.1139538728 3.1008425215 E A'' (2) + 47 32 0.1139538728 3.1008425215 E A' (1) + 48 33 0.1323864333 3.6024179928 A1 A' (1) + 49 113 0.1379989506 3.7551423544 A2 A'' (2) + 50 114 0.1546287340 4.2076617654 E A'' (2) + 51 34 0.1546287340 4.2076617655 E A' (1) + 52 35 0.1924874958 5.2378510475 E A' (1) + 53 115 0.1924874958 5.2378510475 E A'' (2) + 54 36 0.2548413139 6.9345846990 A1 A' (1) + 55 37 0.3017561713 8.2112028717 A1 A' (1) + 56 38 0.3648582501 9.9282977299 E A' (1) + 57 116 0.3648582501 9.9282977301 E A'' (2) + 58 39 0.3922546625 10.6737920123 E A' (1) + 59 117 0.3922546625 10.6737920125 E A'' (2) + 60 40 0.3959380582 10.7740223045 A1 A' (1) + 61 41 0.5186910651 14.1143014398 A1 A' (1) + 62 42 0.5367442715 14.6055541595 A1 A' (1) + 63 43 0.5381104975 14.6427310578 E A' (1) + 64 118 0.5381104975 14.6427310580 E A'' (2) + 65 44 0.6500851827 17.6897171501 E A' (1) + 66 119 0.6500851828 17.6897171509 E A'' (2) + 67 45 0.6728248818 18.3084958204 A1 A' (1) + 68 46 0.7205332724 19.6067071274 E A' (1) + 69 120 0.7205332724 19.6067071275 E A'' (2) + 70 121 0.7722500721 21.0139927938 A2 A'' (2) + 71 47 0.7796628477 21.2157046718 A1 A' (1) + 72 48 0.7960397222 21.6613420826 E A' (1) + 73 122 0.7960397222 21.6613420826 E A'' (2) + 74 49 0.8286043369 22.5474702991 A1 A' (1) + 75 50 0.8687384494 23.6395750198 E A' (1) + 76 123 0.8687384494 23.6395750198 E A'' (2) + 77 51 0.9097826597 24.7564447644 A1 A' (1) + 78 52 0.9234350350 25.1279447812 E A' (1) + 79 124 0.9234350350 25.1279447814 E A'' (2) + 80 53 0.9919606142 26.9926205915 A1 A' (1) + 81 54 1.0184200734 27.7126190782 A1 A' (1) + 82 55 1.0196484025 27.7460436132 E A' (1) + 83 125 1.0196484025 27.7460436132 E A'' (2) + 84 56 1.1770616194 32.0294750122 A1 A' (1) + 85 57 1.2288471004 33.4386295882 E A' (1) + 86 126 1.2288471004 33.4386295883 E A'' (2) + 87 58 1.2453329167 33.8872314580 E A' (1) + 88 127 1.2453329167 33.8872314580 E A'' (2) + 89 59 1.2816128991 34.8744599676 E A' (1) + 90 128 1.2816128991 34.8744599676 E A'' (2) + 91 129 1.2883696449 35.0583203672 A2 A'' (2) + 92 60 1.2913648382 35.1398237218 A1 A' (1) + 93 61 1.2980382056 35.3214152809 E A' (1) + 94 130 1.2980382056 35.3214152810 E A'' (2) + 95 131 1.3184739343 35.8774997278 A2 A'' (2) + 96 62 1.3282075868 36.1423658783 A1 A' (1) + 97 63 1.3542121210 36.8499852289 E A' (1) + 98 132 1.3542121210 36.8499852290 E A'' (2) + 99 64 1.4070899698 38.2888646456 E A' (1) + 100 133 1.4070899698 38.2888646456 E A'' (2) + 101 65 1.4345733282 39.0367248496 E A' (1) + 102 134 1.4345733282 39.0367248496 E A'' (2) + 103 135 1.4463971212 39.3584666148 A2 A'' (2) + 104 136 1.4812858444 40.3078370370 E A'' (2) + 105 66 1.4812858444 40.3078370370 E A' (1) + 106 67 1.5445874088 42.0303601746 A1 A' (1) + 107 68 1.5662901618 42.6209221075 E A' (1) + 108 137 1.5662901619 42.6209221105 E A'' (2) + 109 69 1.5751356032 42.8616188066 A1 A' (1) + 110 70 1.6860248428 45.8790684206 E A' (1) + 111 138 1.6860248429 45.8790684208 E A'' (2) + 112 71 1.7066489976 46.4402802022 A1 A' (1) + 113 72 1.7877936917 48.6483395841 E A' (1) + 114 139 1.7877936917 48.6483395847 E A'' (2) + 115 73 1.8049952853 49.1164187436 A1 A' (1) + 116 74 2.1035429859 57.2403146883 A1 A' (1) + 117 75 2.1081879738 57.3667112351 E A' (1) + 118 140 2.1081879738 57.3667112351 E A'' (2) + 119 76 2.1199590545 57.6870186255 A1 A' (1) + 120 77 2.1847989763 59.4514025956 E A' (1) + 121 141 2.1847989763 59.4514025956 E A'' (2) + 122 78 2.3103150691 62.8668691206 A1 A' (1) + 123 79 2.3988667502 65.2764828666 E A' (1) + 124 142 2.3988667503 65.2764828669 E A'' (2) + 125 80 2.8451825371 77.4213528613 A1 A' (1) + 126 143 2.9348959893 79.8625800034 A2 A'' (2) + 127 81 2.9353943932 79.8761422634 E A' (1) + 128 144 2.9353943932 79.8761422634 E A'' (2) + 129 82 2.9381628678 79.9514762875 E A' (1) + 130 145 2.9381628678 79.9514762875 E A'' (2) + 131 146 2.9394528057 79.9865772810 E A'' (2) + 132 83 2.9394528057 79.9865772810 E A' (1) + 133 84 2.9527353853 80.3480146477 A1 A' (1) + 134 85 3.0580852488 83.2147301738 A1 A' (1) + 135 86 3.0639261320 83.3736686882 E A' (1) + 136 147 3.0639261320 83.3736686884 E A'' (2) + 137 148 3.2321261811 87.9506247113 A2 A'' (2) + 138 87 3.2948608831 89.6577227403 E A' (1) + 139 149 3.2948608831 89.6577227403 E A'' (2) + 140 88 3.4790262568 94.6691173325 E A' (1) + 141 150 3.4790262568 94.6691173325 E A'' (2) + 142 89 3.4840781956 94.8065875758 A1 A' (1) + 143 90 3.5604118351 96.8837315068 E A' (1) + 144 151 3.5604118351 96.8837315068 E A'' (2) + 145 91 3.7364504762 101.6739864623 E A' (1) + 146 152 3.7364504762 101.6739864623 E A'' (2) + 147 92 3.8273917424 104.1486241257 A1 A' (1) + 148 93 3.8437934256 104.5949366145 E A' (1) + 149 153 3.8437934256 104.5949366145 E A'' (2) + 150 94 3.8449771834 104.6271483031 A1 A' (1) + 151 154 3.9352202730 107.0827876126 A2 A'' (2) + 152 95 4.1584938538 113.1583706219 E A' (1) + 153 155 4.1584938538 113.1583706222 E A'' (2) + 154 96 4.2854709852 116.6135940283 A1 A' (1) + 155 97 4.4911357141 122.2100158178 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.63/ 0.81 seconds. +--executable xvscf finished with status 0 in 0.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919445 AO integrals were read. + 12751655 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7646872 AO integrals were read. + 8129911 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782252 AO integrals were read. + 15822696 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3596302 1 79 1.4812858 1 + 2 -31.9275052 1 80 1.5445874 1 + 3 -27.4136172 1 81 1.5662902 1 + 4 -27.4037969 1 82 1.5751356 1 + 5 -20.6702211 1 83 1.6860248 1 + 6 -20.6657135 1 84 1.7066490 1 + 7 -20.6657131 1 85 1.7877937 1 + 8 -11.3967526 1 86 1.8049953 1 + 9 -11.3949093 1 87 2.1035430 1 + 10 -11.3949091 1 88 2.1081880 1 + 11 -4.1164266 1 89 2.1199591 1 + 12 -2.7055244 1 90 2.1847990 1 + 13 -2.6939679 1 91 2.3103151 1 + 14 -1.5066158 1 92 2.3988668 1 + 15 -1.5035302 1 93 2.8451825 1 + 16 -1.5034902 1 94 2.9353944 1 + 17 -0.8384042 1 95 2.9381629 1 + 18 -0.8062403 1 96 2.9394528 1 + 19 -0.8032484 1 97 2.9527354 1 + 20 -0.7029040 1 98 3.0580852 1 + 21 -0.6547384 1 99 3.0639261 1 + 22 -0.6411114 1 100 3.2948609 1 + 23 -0.6359352 1 101 3.4790263 1 + 24 -0.6298070 1 102 3.4840782 1 + 25 -0.6162961 1 103 3.5604118 1 + 26 -0.5997154 1 104 3.7364505 1 + 27 -0.4910086 1 105 3.8273917 1 + 28 -0.3326196 1 106 3.8437934 1 + 29 -27.4037969 2 107 3.8449772 1 + 30 -20.6657135 2 108 4.1584939 1 + 31 -11.3949093 2 109 4.2854710 1 + 32 -2.6939679 2 110 4.4911357 1 + 33 -1.5034902 2 111 0.1085637 2 + 34 -0.8062403 2 112 0.1139539 2 + 35 -0.6547384 2 113 0.1379990 2 + 36 -0.6411114 2 114 0.1546287 2 + 37 -0.6315928 2 115 0.1924875 2 + 38 -0.6298070 2 116 0.3648583 2 + 39 -0.6162961 2 117 0.3922547 2 + 40 -0.4910086 2 118 0.5381105 2 + 41 -0.3326196 2 119 0.6500852 2 + 42 0.0244488 1 120 0.7205333 2 + 43 0.0880270 1 121 0.7722501 2 + 44 0.1085637 1 122 0.7960397 2 + 45 0.1139539 1 123 0.8687384 2 + 46 0.1323864 1 124 0.9234350 2 + 47 0.1546287 1 125 1.0196484 2 + 48 0.1924875 1 126 1.2288471 2 + 49 0.2548413 1 127 1.2453329 2 + 50 0.3017562 1 128 1.2816129 2 + 51 0.3648583 1 129 1.2883696 2 + 52 0.3922547 1 130 1.2980382 2 + 53 0.3959381 1 131 1.3184739 2 + 54 0.5186911 1 132 1.3542121 2 + 55 0.5367443 1 133 1.4070900 2 + 56 0.5381105 1 134 1.4345733 2 + 57 0.6500852 1 135 1.4463971 2 + 58 0.6728249 1 136 1.4812858 2 + 59 0.7205333 1 137 1.5662902 2 + 60 0.7796628 1 138 1.6860248 2 + 61 0.7960397 1 139 1.7877937 2 + 62 0.8286043 1 140 2.1081880 2 + 63 0.8687384 1 141 2.1847990 2 + 64 0.9097827 1 142 2.3988668 2 + 65 0.9234350 1 143 2.9348960 2 + 66 0.9919606 1 144 2.9353944 2 + 67 1.0184201 1 145 2.9381629 2 + 68 1.0196484 1 146 2.9394528 2 + 69 1.1770616 1 147 3.0639261 2 + 70 1.2288471 1 148 3.2321262 2 + 71 1.2453329 1 149 3.2948609 2 + 72 1.2816129 1 150 3.4790263 2 + 73 1.2913648 1 151 3.5604118 2 + 74 1.2980382 1 152 3.7364505 2 + 75 1.3282076 1 153 3.8437934 2 + 76 1.3542121 1 154 3.9352203 2 + 77 1.4070900 1 155 4.1584939 2 + 78 1.4345733 1 +------------------------------------------------------------------------ + -261.35963022454058 -31.927505206078461 -27.413617232019309 -27.403796854118045 -20.670221120460759 -20.665713492977126 -20.665713105850834 -11.396752616928520 -11.394909327820908 -11.394909112979883 -4.1164265763862637 -2.7055244488457397 -2.6939678849172486 -1.5066158112702868 -1.5035302353655242 -1.5034901679990451 -0.83840416292422526 -0.80624033237797488 -0.80324837131286475 -0.70290401165716598 -0.65473844620246491 -0.64111139962837826 -0.63593515302654757 -0.62980695882260862 -0.61629610788600042 -0.59971542296645930 -0.49100856286001549 -0.33261960780043254 -27.403796854117683 -20.665713492976828 -11.394909327820328 -2.6939678849171180 -1.5034901679986925 -0.80624033237761006 -0.65473844620225696 -0.64111139962884633 -0.63159284074096422 -0.62980695882238003 -0.61629610788579658 -0.49100856286000127 -0.33261960780244793 2.4448774087852679E-002 8.8026985778555958E-002 0.10856369092778130 0.11395387275766465 0.13238643327310026 0.15462873399706240 0.19248749578379254 0.25484131391037113 0.30175617134346128 0.36485825009151474 0.39225466252096158 0.39593805820492656 0.51869106514549856 0.53674427149962045 0.53811049745569473 0.65008518273493487 0.67282488182447309 0.72053327238926679 0.77966284771046435 0.79603972220591890 0.82860433692843483 0.86873844935611888 0.90978265972238259 0.92343503495729351 0.99196061423055548 1.0184200733519364 1.0196484024857229 1.1770616194464587 1.2288471003724570 1.2453329167375293 1.2816128990928009 1.2913648382111256 1.2980382056189588 1.3282075867675174 1.3542121209797402 1.4070899697672781 1.4345733282180813 1.4812858444006161 1.5445874087610094 1.5662901617669920 1.5751356032350856 1.6860248428451003 1.7066489975730177 1.7877936916680406 1.8049952853042539 2.1035429859205643 2.1081879738261695 2.1199590545448919 2.1847989762857303 2.3103150691206396 2.3988667502496752 2.8451825371486734 2.9353943931939503 2.9381628678065392 2.9394528056595890 2.9527353852850182 3.0580852487572527 3.0639261320404274 3.2948608831216957 3.4790262568021011 3.4840781955898068 3.5604118350995924 3.7364504761735660 3.8273917424472672 3.8437934256038311 3.8449771834499806 4.1584938537853118 4.2854709852148716 4.4911357141004480 0.10856369092800545 0.11395387275713513 0.13799895062908285 0.15462873399608409 0.19248749578445479 0.36485825009954320 0.39225466252956687 0.53811049746209705 0.65008518276515059 0.72053327238990472 0.77225007214500840 0.79603972220738817 0.86873844935857891 0.92343503496445001 1.0196484024859882 1.2288471003762220 1.2453329167397518 1.2816128990930189 1.2883696448609567 1.2980382056199071 1.3184739342523528 1.3542121209832119 1.4070899697673489 1.4345733282182032 1.4463971212433240 1.4812858444005872 1.5662901618787144 1.6860248428517672 1.7877936916915549 2.1081879738271514 2.1847989762858266 2.3988667502621395 2.9348959892796906 2.9353943931940254 2.9381628678068830 2.9394528056593177 3.0639261320451414 3.2321261811081823 3.2948608831219106 3.4790262568026074 3.5604118351008536 3.7364504761739648 3.8437934256041877 3.9352202730200307 4.1584938537949299 + @CHECKOUT-I, Total execution time (CPU/WALL): 216.10/ 26.65 seconds. +--executable xvtran finished with status 0 in 26.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774726 + PPPH 15378148 + PPHH 5491205 + PHPH 2842459 + PHHH 2028915 + HHHH 188809 + + TOTAL 36704262 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.80/ 4.20 seconds. +--executable xintprc finished with status 0 in 4.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96550 1.96549 1.96549 + 1.96416 1.95341 1.94249 1.94249 1.94188 1.94188 1.93983 1.93858 + 1.93858 1.93436 1.93319 1.93319 1.91665 1.90722 1.90722 1.87577 + 1.87577 0.12273 0.12273 0.10246 0.10246 0.08676 0.07807 0.07019 + 0.06767 0.06767 0.02770 0.02616 0.02616 0.02403 0.02351 0.02351 + 0.02130 0.01708 0.01708 0.01239 0.01211 0.01211 0.01170 0.01154 + 0.00932 0.00932 0.00931 0.00873 0.00873 0.00832 0.00801 0.00801 + 0.00791 0.00791 0.00789 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00443 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 425.46/ 21.32 seconds. +--executable xdens finished with status 0 in 21.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.58/ 4.71 seconds. +--executable xanti finished with status 0 in 4.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 230.74/ 7.77 seconds. +--executable xbcktrn finished with status 0 in 7.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3631450414 + FE#1 y 0.0000000000 + C #2 x 1.3399975598 + C #2 y -0.0000000000 + C #3 x 0.0052688455 + C #3 y 1.4447405473 + C #3 z -2.5023640317 + C #4 x 0.0026344227 + C #4 y -1.4447405473 + O #5 x -1.6906374814 + O #5 y -0.0000000000 + O #6 x -0.0136055919 + O #6 y -1.7025690735 + O #6 z 2.9489361386 + O #7 x -0.0068027960 + O #7 y 1.7025690735 + + + FE#1 0.3631450414 0.0000000000 0.0000000000 + C #2 1.3399975598 -0.0000000000 0.0000000000 + C #3 1 0.0026344227 0.7223702736 -1.2511820158 + C #3 2 0.0026344227 0.7223702736 1.2511820158 + C #4 0.0026344227 -1.4447405473 0.0000000000 + O #5 -1.6906374814 -0.0000000000 0.0000000000 + O #6 1 -0.0068027960 -0.8512845367 1.4744680693 + O #6 2 -0.0068027960 -0.8512845367 -1.4744680693 + O #7 -0.0068027960 1.7025690735 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -41.6688655757 + FE#1 y -0.0000000005 + C #2 x 4.7435080771 + C #2 y 0.0000000001 + C #3 x -8.4307789372 + C #3 y 2.5938599484 + C #3 z -4.4926972173 + C #4 x -4.2153894685 + C #4 y -2.5938599481 + O #5 x 57.5147817766 + O #5 y -0.0000000000 + O #6 x -5.2955039149 + O #6 y 54.9225634446 + O #6 z -95.1286703679 + O #7 x -2.6477519575 + O #7 y -54.9225634446 + + + FE#1 -41.6688655757 -0.0000000005 0.0000000000 + C #2 4.7435080771 0.0000000001 0.0000000000 + C #3 1 -4.2153894686 1.2969299742 -2.2463486086 + C #3 2 -4.2153894686 1.2969299742 2.2463486086 + C #4 -4.2153894685 -2.5938599481 0.0000000000 + O #5 57.5147817766 -0.0000000000 0.0000000000 + O #6 1 -2.6477519575 27.4612817223 -47.5643351840 + O #6 2 -2.6477519575 27.4612817223 47.5643351840 + O #7 -2.6477519575 -54.9225634446 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1068331023 + FE#1 y -0.0000000000 + C #2 x 0.7102451573 + C #2 y -0.0000000000 + C #3 x -0.0244769171 + C #3 y 0.7103643103 + C #3 z -1.2303870774 + C #4 x -0.0122384586 + C #4 y -0.7103643103 + O #5 x -0.7754931917 + O #5 y 0.0000000000 + O #6 x -0.0032464614 + O #6 y -0.7809466821 + O #6 z 1.3526393314 + O #7 x -0.0016232307 + O #7 y 0.7809466821 + + + FE#1 0.1068331023 -0.0000000000 0.0000000000 + C #2 0.7102451573 -0.0000000000 0.0000000000 + C #3 1 -0.0122384586 0.3551821552 -0.6151935387 + C #3 2 -0.0122384586 0.3551821552 0.6151935387 + C #4 -0.0122384586 -0.7103643103 0.0000000000 + O #5 -0.7754931917 0.0000000000 0.0000000000 + O #6 1 -0.0016232307 -0.3904733411 0.6763196657 + O #6 2 -0.0016232307 -0.3904733411 -0.6763196657 + O #7 -0.0016232307 0.7809466821 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.84164757 -4.68100203 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.65 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.2540083814 + FE#1 y 0.0000000005 + C #2 x 1.9587495483 + C #2 y -0.0000000001 + C #3 x 3.4925090151 + C #3 y 2.5206189243 + C #3 z -4.3658400445 + C #4 x 1.7462545074 + C #4 y -2.5206189246 + O #5 x -33.4279022927 + O #5 y 0.0000000000 + O #6 x 2.6509205603 + O #6 y -31.7875267789 + O #6 z 55.0576114281 + O #7 x 1.3254602801 + O #7 y 31.7875267790 + + + FE#1 22.2540083814 0.0000000005 0.0000000000 + C #2 1.9587495483 -0.0000000001 0.0000000000 + C #3 1 1.7462545075 1.2603094621 -2.1829200222 + C #3 2 1.7462545075 1.2603094621 2.1829200222 + C #4 1.7462545074 -2.5206189246 0.0000000000 + O #5 -33.4279022927 0.0000000000 0.0000000000 + O #6 1 1.3254602801 -15.8937633895 27.5288057140 + O #6 2 1.3254602801 -15.8937633895 -27.5288057140 + O #7 1.3254602801 31.7875267790 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.91 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0025265552 + FE#1 y 0.0000000000 + C #2 x 0.0011921548 + C #2 y 0.0000000000 + C #3 x -0.0003991607 + C #3 y 0.0001907577 + C #3 z -0.0003304021 + C #4 x -0.0001995804 + C #4 y -0.0001907577 + O #5 x 0.0017319909 + O #5 y -0.0000000000 + O #6 x 0.0001341003 + O #6 y -0.0007461283 + O #6 z 0.0012923322 + O #7 x 0.0000670502 + O #7 y 0.0007461283 + + + FE#1 -0.0025265552 0.0000000000 0.0000000000 + C #2 0.0011921548 0.0000000000 0.0000000000 + C #3 1 -0.0001995804 0.0000953789 -0.0001652011 + C #3 2 -0.0001995804 0.0000953789 0.0001652011 + C #4 -0.0001995804 -0.0001907577 0.0000000000 + O #5 0.0017319909 -0.0000000000 0.0000000000 + O #6 1 0.0000670502 -0.0003730642 0.0006461661 + O #6 2 0.0000670502 -0.0003730642 -0.0006461661 + O #7 0.0000670502 0.0007461283 0.0000000000 + + + Molecular gradient norm 0.374E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.43738101 -1.11171182 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 88.53/ 51.09 seconds. +--executable xvdint finished with status 0 in 51.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.002526555160385 0.000000000000203 0.000000000000000 + 0.001192154830297 0.000000000000010 0.000000000000000 + -0.000199580357867 0.000095378872572 -0.000165201053263 + -0.000199580357867 0.000095378872572 0.000165201053263 + -0.000199580357838 -0.000190757744760 0.000000000000000 + 0.001731990913611 -0.000000000000014 0.000000000000000 + 0.000067050163299 -0.000373064170604 0.000646166097996 + 0.000067050163299 -0.000373064170604 -0.000646166097996 + 0.000067050163298 0.000746128340570 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .16828E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.351761936861676 0.001192154830314 + [rFeCE] 3.490901947149108 0.000197591403284 + [aCAxC] 1.605623085259838 0.000504829462689 + [rFeCE] 3.490901947149107 0.000197591403284 + [aCAxC] 1.605623085259838 0.000504829462689 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.490901947149107 0.000197591403284 + [aCAxC] 1.605623085259838 0.000504829462689 + [dnC ] -2.094395102393196 0.000000000000135 + [rFeOA] 5.545393294433702 0.001731990913628 + [aCAxC] 1.605623085259838 0.000504829462689 + [d0 ] 0.000000000000000 -0.000000000000016 + [rFeOE] 5.676992960252050 -0.000747274511383 + [aCAxO] 1.589928226260025 -0.000299540350910 + [d0 ] 0.000000000000000 -0.000000000000016 + [rFeOE] 5.676992960252050 -0.000747274511383 + [aCAxO] 1.589928226260025 -0.000299540350910 + [d0 ] 0.000000000000000 -0.000000000000016 + [rFeOE] 5.676992960252050 -0.000747274511383 + [aCAxO] 1.589928226260025 -0.000299540350910 + [d0 ] -0.000000000000000 -0.000000000000016 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.278638 0.247468 0.081146 -0.912881 -0.012155 + rFeCE 0.247468 1.670564 -0.094160 0.067945 -0.741899 + aCAxC 0.081146 -0.094160 1.162993 0.063484 0.028312 + rFeOA -0.912881 0.067945 0.063484 1.214470 0.158001 + rFeOE -0.012155 -0.741899 0.028312 0.158001 1.655984 + aCAxO -0.138433 0.159223 -0.705759 -0.145011 -0.046445 + + aCAxO + rFeCA -0.138433 + rFeCE 0.159223 + aCAxC -0.705759 + rFeOA -0.145011 + rFeOE -0.046445 + aCAxO 0.775200 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.480325 0.442035 0.225252 0.024171 0.647521 + rFeCE -0.204187 -0.161221 0.652223 0.114680 -0.287813 + aCAxC 0.324441 -0.533176 0.011927 0.758983 0.146794 + rFeOA 0.493556 0.448455 0.238975 0.178252 -0.621130 + rFeOE -0.133448 -0.146645 0.683027 -0.201157 0.274332 + aCAxO 0.600772 -0.521267 -0.009467 -0.581353 -0.123578 + + 6 + rFeCA 0.321383 + rFeCE 0.641040 + aCAxC -0.112759 + rFeOA -0.283910 + rFeOE -0.615174 + aCAxO 0.118413 + The eigenvalues of the Hessian matrix: + 0.12045 0.33164 0.99995 1.69934 2.08398 2.52248 + Gradients along Hessian eigenvectors: + 0.00155 0.00117 0.00004 0.00171 -0.00055 0.00073 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01195. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0011921548 -0.0040654296 1.7736760246 1.7696105951 + rFeCE 0.0001975914 0.0008519683 1.8473057468 1.8481577151 + aCAxC 0.0005048295 -0.0851961581 91.9954262742 91.9102301160 + rFeOA 0.0017319909 -0.0043320704 2.9344957425 2.9301636721 + rFeOE -0.0007472745 0.0008115425 3.0041352862 3.0049468287 + aCAxO -0.0002995404 -0.1771472593 91.0961770934 90.9190298341 +-------------------------------------------------------------------------- + Minimum force: 0.000197591 / RMS force: 0.000945433 + Updating structure... + Rotational constants (in cm-1): + 0.0303192353 0.0392869287 0.0392869287 + Rotational constants (in MHz): + 908.9479347696 1177.7926570276 1177.7926570276 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71545055 0.00000000 -0.00000000 + C 6 2.62862884 0.00000000 -0.00000000 + C 6 -0.83186865 1.74528554 -3.02292323 + C 6 -0.83186865 -3.49057108 0.00000000 + C 6 -0.83186865 1.74528554 3.02292323 + O 8 4.82175631 0.00000000 -0.00000000 + O 8 -0.80653076 2.83889803 -4.91711563 + O 8 -0.80653076 -5.67779607 0.00000000 + O 8 -0.80653076 2.83889803 4.91711563 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76961 0.00000 + C [ 3] 1.84816 2.60101 0.00000 + C [ 4] 1.84816 2.60101 3.19932 0.00000 + C [ 5] 1.84816 2.60101 3.19932 3.19932 0.00000 + O [ 6] 2.93016 1.16055 3.51605 3.51605 3.51605 + O [ 7] 3.00495 3.51167 1.15751 4.24138 4.24138 + O [ 8] 3.00495 3.51167 4.24138 1.15751 4.24138 + O [ 9] 3.00495 3.51167 4.24138 4.24138 1.15751 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23060 0.00000 + O [ 8] 4.23060 5.20405 0.00000 + O [ 9] 4.23060 5.20405 5.20405 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303192353 0.0392869287 0.0392869287 + Rotational constants (in MHz): + 908.9479347696 1177.7926570276 1177.7926570276 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.715450552870486 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.628628835494018 0.000000000000001 -0.000000000000002 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.831868649613413 1.745285537885238 -3.022923225332411 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.831868649613411 -3.490571075770476 0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5015623457 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.57/ 0.07 SECONDS. + @TWOEL-I, 11922519 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14787630 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7649303 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34359452. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 54.73/ 19.01 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 55.46/ 19.10 seconds. +--executable xvmol finished with status 0 in 19.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.008 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224979003227645 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225496741737288 0.6443138002D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.225503308290854 0.1928072642D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.225505464962453 0.5224117630D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225507807610711 0.2318502270D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.225507980394241 0.2714236744D-03 + current occupation vector + 28 13 + 28 13 + 6 -1713.225508056073750 0.4135522159D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.225508075498738 0.1594515205D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.225508082686929 0.1014990670D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.225508088963352 0.1603940264D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.225508089513141 0.5027035706D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.225508089586810 0.1063600743D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.225508089598179 0.2155096108D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.225508089618643 0.3876854413D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.225508089623645 0.9753280241D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.225508089634559 0.4611954167D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.225508089645928 0.1369266848D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.225508089637742 0.3666784047D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.225508089640471 0.3032340649D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.225508089626373 0.1984226706D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.225508089622281 0.1086639770D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.225508089624554 0.4603332115D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.225508089638652 0.1732239274D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.225508089639106 0.8569162269D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225508089626828 0.3396766424D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225508089631376 0.4409067333D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225508089630011 0.1170730624D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225508089627283 0.9891696351D-09 + current occupation vector + 28 13 + 28 13 + 28 -1713.225508089623190 0.1953333495D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225508089656387 0.3473978438D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.225508089628647 0.1159642604D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.225508089641380 0.9704028692D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225508089637742 0.5455578211D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225508089623645 0.1017256057D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.225508089635923 0.2649787056D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999972 + E(SCF)= -1713.225508089626828 0.6432099298D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596416915 -7111.9574153536 A1 A' (1) + 2 2 -31.9275145259 -868.7918387723 A1 A' (1) + 3 3 -27.4136739301 -745.9639917134 A1 A' (1) + 4 98 -27.4037822175 -745.6948245306 E A'' (2) + 5 4 -27.4037822175 -745.6948245306 E A' (1) + 6 5 -20.6696088815 -562.4486520023 A1 A' (1) + 7 6 -20.6658232279 -562.3456391299 A' (1) + 8 99 -20.6658232279 -562.3456391299 A'' (2) + 9 7 -20.6658228451 -562.3456287146 A' (1) + 10 8 -11.3961153077 -310.1040629092 A1 A' (1) + 11 9 -11.3950848685 -310.0760232317 A' (1) + 12 100 -11.3950848685 -310.0760232317 A'' (2) + 13 10 -11.3950846389 -310.0760169836 A' (1) + 14 11 -4.1164135109 -112.0133062774 A1 A' (1) + 15 12 -2.7056553687 -73.6246255860 A1 A' (1) + 16 13 -2.6939063883 -73.3049195748 E A' (1) + 17 101 -2.6939063883 -73.3049195748 E A'' (2) + 18 14 -1.5063455008 -40.9897449564 A1 A' (1) + 19 15 -1.5035451971 -40.9135448181 A1 A' (1) + 20 16 -1.5035292594 -40.9131111318 E A' (1) + 21 102 -1.5035292594 -40.9131111318 E A'' (2) + 22 17 -0.8384572780 -22.8155824563 A1 A' (1) + 23 18 -0.8063241795 -21.9411963936 E A' (1) + 24 103 -0.8063241795 -21.9411963936 E A'' (2) + 25 19 -0.8030173381 -21.8512126641 A1 A' (1) + 26 20 -0.7029289621 -19.1276694917 A1 A' (1) + 27 21 -0.6549107412 -17.8210272719 E A' (1) + 28 104 -0.6549107412 -17.8210272719 E A'' (2) + 29 105 -0.6411122503 -17.4455512455 E A'' (2) + 30 22 -0.6411122503 -17.4455512455 E A' (1) + 31 23 -0.6359332021 -17.3046221788 A1 A' (1) + 32 106 -0.6316237241 -17.1873553213 A2 A'' (2) + 33 24 -0.6297189613 -17.1355240915 E A' (1) + 34 107 -0.6297189613 -17.1355240915 E A'' (2) + 35 25 -0.6161242240 -16.7655924809 E A' (1) + 36 108 -0.6161242240 -16.7655924809 E A'' (2) + 37 26 -0.5996329903 -16.3168431983 A1 A' (1) + 38 27 -0.4907918554 -13.3551253459 E A' (1) + 39 109 -0.4907918554 -13.3551253459 E A'' (2) + 40 110 -0.3327170927 -9.0536923730 E A'' (2) + 41 28 -0.3327170927 -9.0536923730 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0243687237 0.6631066844 A1 A' (1) + 43 30 0.0881866430 2.3996805540 A1 A' (1) + 44 31 0.1084778357 2.9518319772 E A' (1) + 45 111 0.1084778357 2.9518319772 E A'' (2) + 46 32 0.1141576769 3.1063883138 E A' (1) + 47 112 0.1141576769 3.1063883139 E A'' (2) + 48 33 0.1324396486 3.6038660557 A1 A' (1) + 49 113 0.1378697544 3.7516267459 A2 A'' (2) + 50 114 0.1543564921 4.2002536865 E A'' (2) + 51 34 0.1543564921 4.2002536866 E A' (1) + 52 35 0.1930854609 5.2541225052 E A' (1) + 53 115 0.1930854609 5.2541225052 E A'' (2) + 54 36 0.2548506177 6.9348378676 A1 A' (1) + 55 37 0.3019095062 8.2153753252 A1 A' (1) + 56 38 0.3651502854 9.9362444141 E A' (1) + 57 116 0.3651502854 9.9362444146 E A'' (2) + 58 39 0.3914355989 10.6515041575 E A' (1) + 59 117 0.3914355989 10.6515041583 E A'' (2) + 60 40 0.3949876797 10.7481611906 A1 A' (1) + 61 41 0.5188280830 14.1180298859 A1 A' (1) + 62 42 0.5369055903 14.6099438668 A1 A' (1) + 63 43 0.5381532242 14.6438937127 E A' (1) + 64 118 0.5381532243 14.6438937136 E A'' (2) + 65 44 0.6497477310 17.6805346227 E A' (1) + 66 119 0.6497477311 17.6805346247 E A'' (2) + 67 45 0.6740527040 18.3419065604 A1 A' (1) + 68 46 0.7206392388 19.6095906211 E A' (1) + 69 120 0.7206392388 19.6095906212 E A'' (2) + 70 121 0.7720518982 21.0086002066 A2 A'' (2) + 71 47 0.7797849639 21.2190276226 A1 A' (1) + 72 48 0.7962350390 21.6666569221 E A' (1) + 73 122 0.7962350390 21.6666569222 E A'' (2) + 74 49 0.8288473794 22.5540838214 A1 A' (1) + 75 50 0.8688519367 23.6426631682 E A' (1) + 76 123 0.8688519367 23.6426631685 E A'' (2) + 77 51 0.9100262996 24.7630745437 A1 A' (1) + 78 52 0.9233608027 25.1259248179 E A' (1) + 79 124 0.9233608027 25.1259248186 E A'' (2) + 80 53 0.9920359441 26.9946704222 A1 A' (1) + 81 54 1.0193536214 27.7380222118 A1 A' (1) + 82 125 1.0196128616 27.7450764973 E A'' (2) + 83 55 1.0196128616 27.7450764973 E A' (1) + 84 56 1.1776540682 32.0455963627 A1 A' (1) + 85 57 1.2288340089 33.4382733521 E A' (1) + 86 126 1.2288340090 33.4382733525 E A'' (2) + 87 58 1.2449064740 33.8756273606 E A' (1) + 88 127 1.2449064740 33.8756273607 E A'' (2) + 89 59 1.2818814946 34.8817688223 E A' (1) + 90 128 1.2818814946 34.8817688223 E A'' (2) + 91 129 1.2882175581 35.0541818747 A2 A'' (2) + 92 60 1.2898757456 35.0993034522 A1 A' (1) + 93 61 1.2965102832 35.2798383992 E A' (1) + 94 130 1.2965102832 35.2798383993 E A'' (2) + 95 131 1.3184128481 35.8758374890 A2 A'' (2) + 96 62 1.3276611629 36.1274969289 A1 A' (1) + 97 63 1.3548915151 36.8684724825 E A' (1) + 98 132 1.3548915151 36.8684724828 E A'' (2) + 99 64 1.4069917444 38.2861917977 E A' (1) + 100 133 1.4069917444 38.2861917977 E A'' (2) + 101 134 1.4344240802 39.0326636040 E A'' (2) + 102 65 1.4344240802 39.0326636040 E A' (1) + 103 135 1.4461980520 39.3530496661 A2 A'' (2) + 104 66 1.4811895299 40.3052161862 E A' (1) + 105 136 1.4811895299 40.3052161863 E A'' (2) + 106 67 1.5440417276 42.0155114347 A1 A' (1) + 107 68 1.5657280978 42.6056275691 E A' (1) + 108 137 1.5657280982 42.6056275800 E A'' (2) + 109 69 1.5752177862 42.8638551198 A1 A' (1) + 110 70 1.6891925011 45.9652647828 E A' (1) + 111 138 1.6891925011 45.9652647833 E A'' (2) + 112 71 1.7080592850 46.4786560746 A1 A' (1) + 113 72 1.7864634854 48.6121428321 E A' (1) + 114 139 1.7864634855 48.6121428338 E A'' (2) + 115 73 1.8085723031 49.2137543476 A1 A' (1) + 116 74 2.1031523844 57.2296858812 A1 A' (1) + 117 75 2.1080385182 57.3626443395 E A' (1) + 118 140 2.1080385182 57.3626443396 E A'' (2) + 119 76 2.1217742422 57.7364123928 A1 A' (1) + 120 141 2.1851142101 59.4599805451 E A'' (2) + 121 77 2.1851142101 59.4599805452 E A' (1) + 122 78 2.3114622893 62.8980865680 A1 A' (1) + 123 79 2.3976293678 65.2428119786 E A' (1) + 124 142 2.3976293679 65.2428119797 E A'' (2) + 125 80 2.8454569592 77.4288202648 A1 A' (1) + 126 143 2.9347884604 79.8596539934 A2 A'' (2) + 127 81 2.9356306098 79.8825700454 E A' (1) + 128 144 2.9356306098 79.8825700454 E A'' (2) + 129 82 2.9383550368 79.9567054711 E A' (1) + 130 145 2.9383550368 79.9567054711 E A'' (2) + 131 146 2.9394396421 79.9862190820 E A'' (2) + 132 83 2.9394396421 79.9862190821 E A' (1) + 133 84 2.9526832897 80.3465970544 A1 A' (1) + 134 85 3.0595044583 83.2533488284 A1 A' (1) + 135 86 3.0634245838 83.3600208661 E A' (1) + 136 147 3.0634245838 83.3600208662 E A'' (2) + 137 148 3.2321320519 87.9507844633 A2 A'' (2) + 138 87 3.2950263334 89.6622248717 E A' (1) + 139 149 3.2950263334 89.6622248717 E A'' (2) + 140 150 3.4794919471 94.6817894101 E A'' (2) + 141 88 3.4794919471 94.6817894101 E A' (1) + 142 89 3.4843599435 94.8142543259 A1 A' (1) + 143 90 3.5602729735 96.8799528917 E A' (1) + 144 151 3.5602729735 96.8799528918 E A'' (2) + 145 91 3.7358146178 101.6566838760 E A' (1) + 146 152 3.7358146178 101.6566838761 E A'' (2) + 147 92 3.8274871132 104.1512192959 A1 A' (1) + 148 93 3.8446753762 104.6189357106 E A' (1) + 149 153 3.8446753762 104.6189357106 E A'' (2) + 150 94 3.8460123898 104.6553177013 A1 A' (1) + 151 154 3.9339191731 107.0473828831 A2 A'' (2) + 152 95 4.1585590330 113.1601442392 E A' (1) + 153 155 4.1585590330 113.1601442394 E A'' (2) + 154 96 4.2875235944 116.6694483649 A1 A' (1) + 155 97 4.4927633544 122.2543061628 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 85.52/ 10.86 seconds. +--executable xvscf finished with status 0 in 10.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11922519 AO integrals were read. + 7477418 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7649303 AO integrals were read. + 5301318 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14787630 AO integrals were read. + 10289572 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5063455 1 70 2.1031524 1 + 2 -1.5035452 1 71 2.1080385 1 + 3 -1.5035293 1 72 2.1217742 1 + 4 -0.8384573 1 73 2.1851142 1 + 5 -0.8063242 1 74 2.3114623 1 + 6 -0.8030173 1 75 2.3976294 1 + 7 -0.7029290 1 76 2.8454570 1 + 8 -0.6549107 1 77 2.9356306 1 + 9 -0.6411123 1 78 2.9383550 1 + 10 -0.6359332 1 79 2.9394396 1 + 11 -0.6297190 1 80 2.9526833 1 + 12 -0.6161242 1 81 3.0595045 1 + 13 -0.5996330 1 82 3.0634246 1 + 14 -0.4907919 1 83 3.2950263 1 + 15 -0.3327171 1 84 3.4794919 1 + 16 -1.5035293 2 85 3.4843599 1 + 17 -0.8063242 2 86 3.5602730 1 + 18 -0.6549107 2 87 3.7358146 1 + 19 -0.6411123 2 88 3.8274871 1 + 20 -0.6316237 2 89 3.8446754 1 + 21 -0.6297190 2 90 3.8460124 1 + 22 -0.6161242 2 91 4.1585590 1 + 23 -0.4907919 2 92 4.2875236 1 + 24 -0.3327171 2 93 4.4927634 1 + 25 0.0243687 1 94 0.1084778 2 + 26 0.0881866 1 95 0.1141577 2 + 27 0.1084778 1 96 0.1378698 2 + 28 0.1141577 1 97 0.1543565 2 + 29 0.1324396 1 98 0.1930855 2 + 30 0.1543565 1 99 0.3651503 2 + 31 0.1930855 1 100 0.3914356 2 + 32 0.2548506 1 101 0.5381532 2 + 33 0.3019095 1 102 0.6497477 2 + 34 0.3651503 1 103 0.7206392 2 + 35 0.3914356 1 104 0.7720519 2 + 36 0.3949877 1 105 0.7962350 2 + 37 0.5188281 1 106 0.8688519 2 + 38 0.5369056 1 107 0.9233608 2 + 39 0.5381532 1 108 1.0196129 2 + 40 0.6497477 1 109 1.2288340 2 + 41 0.6740527 1 110 1.2449065 2 + 42 0.7206392 1 111 1.2818815 2 + 43 0.7797850 1 112 1.2882176 2 + 44 0.7962350 1 113 1.2965103 2 + 45 0.8288474 1 114 1.3184128 2 + 46 0.8688519 1 115 1.3548915 2 + 47 0.9100263 1 116 1.4069917 2 + 48 0.9233608 1 117 1.4344241 2 + 49 0.9920359 1 118 1.4461981 2 + 50 1.0193536 1 119 1.4811895 2 + 51 1.0196129 1 120 1.5657281 2 + 52 1.1776541 1 121 1.6891925 2 + 53 1.2288340 1 122 1.7864635 2 + 54 1.2449065 1 123 2.1080385 2 + 55 1.2818815 1 124 2.1851142 2 + 56 1.2898757 1 125 2.3976294 2 + 57 1.2965103 1 126 2.9347885 2 + 58 1.3276612 1 127 2.9356306 2 + 59 1.3548915 1 128 2.9383550 2 + 60 1.4069917 1 129 2.9394396 2 + 61 1.4344241 1 130 3.0634246 2 + 62 1.4811895 1 131 3.2321321 2 + 63 1.5440417 1 132 3.2950263 2 + 64 1.5657281 1 133 3.4794919 2 + 65 1.5752178 1 134 3.5602730 2 + 66 1.6891925 1 135 3.7358146 2 + 67 1.7080593 1 136 3.8446754 2 + 68 1.7864635 1 137 3.9339192 2 + 69 1.8085723 1 138 4.1585590 2 +------------------------------------------------------------------------ + -1.5063455008450317 -1.5035451971219511 -1.5035292594432388 -0.83845727800395564 -0.80632417952048296 -0.80301733810706921 -0.70292896213788481 -0.65491074121324466 -0.64111225030585151 -0.63593320208645798 -0.62971896134990291 -0.61612422398605859 -0.59963299029875217 -0.49079185536212122 -0.33271709269156763 -1.5035292594425544 -0.80632417952004531 -0.65491074121303394 -0.64111225030625207 -0.63162372410896173 -0.62971896134956695 -0.61612422398587940 -0.49079185536210118 -0.33271709269408722 2.4368723729243067E-002 8.8186643021574779E-002 0.10847783568326910 0.11415767688753957 0.13243964861023952 0.15435649209100433 0.19308546088790107 0.25485061768661255 0.30190950619403256 0.36515028538040162 0.39143559887993629 0.39498767970123971 0.51882808302569894 0.53690559028310925 0.53815322423977086 0.64974773104232109 0.67405270400058748 0.72063923883960612 0.77978496391244745 0.79623503897769121 0.82884737941655540 0.86885193673207728 0.91002629964328330 0.92336080266679410 0.99203594412596241 1.0193536213880239 1.0196128616282842 1.1776540682114496 1.2288340089336467 1.2449064739790803 1.2818814945760819 1.2898757456119672 1.2965102832383848 1.3276611628994599 1.3548915150878522 1.4069917444071998 1.4344240801802468 1.4811895298994235 1.5440417275778260 1.5657280977879711 1.5752177862369350 1.6891925010614810 1.7080592850180938 1.7864634854292241 1.8085723031477798 2.1031523844254534 2.1080385181560439 2.1217742422020378 2.1851142101489427 2.3114622892706898 2.3976293678120584 2.8454569591942556 2.9356306098493530 2.9383550367770170 2.9394396420893130 2.9526832896835811 3.0595044582852364 3.0634245837744847 3.2950263334176433 3.4794919471136305 3.4843599434895673 3.5602729735426744 3.7358146177909344 3.8274871132031136 3.8446753762100139 3.8460123898486938 4.1585590330276423 4.2875235944418151 4.4927633544274554 0.10847783568503484 0.11415767688885939 0.13786975438861954 0.15435649209032895 0.19308546088911843 0.36515028539947153 0.39143559890845431 0.53815322427128565 0.64974773111537654 0.72063923884081049 0.77205189819827713 0.79623503898040449 0.86885193674235839 0.92336080269350251 1.0196128616282831 1.2288340089509158 1.2449064739843143 1.2818814945764547 1.2882175580502679 1.2965102832397366 1.3184128480946207 1.3548915150987999 1.4069917444078988 1.4344240801795565 1.4461980520276425 1.4811895299034390 1.5657280981917414 1.6891925010813449 1.7864634854927735 2.1080385181590340 2.1851142101487562 2.3976293678526934 2.9347884603827881 2.9356306098496794 2.9383550367772435 2.9394396420892441 3.0634245837796317 3.2321320518867860 3.2950263334178209 3.4794919471127814 3.5602729735442233 3.7358146177916876 3.8446753762107693 3.9339191730741523 4.1585590330331232 + @CHECKOUT-I, Total execution time (CPU/WALL): 157.03/ 21.80 seconds. +--executable xvtran finished with status 0 in 21.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774706 + PPPH 8991831 + PPHH 1877930 + PHPH 988409 + PHHH 412557 + HHHH 22875 + + TOTAL 23068308 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225508089627 a.u. + E2(AA) = -0.273438029002 a.u. + E2(AB) = -1.214806734967 a.u. + E2(TOT) = -1.761682792972 a.u. + Total MP2 energy = -1714.987190882598 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07777 [ 15 15 30 30]-0.07777 [ 24 15 97 30]-0.05446 +[ 15 24 30 97]-0.05446 [ 23 15 94 30] 0.04310 [ 15 23 30 94] 0.04310 +[ 14 24 27 97] 0.04310 [ 24 14 97 27] 0.04310 [ 24 24 97 95]-0.04288 +[ 24 24 95 97]-0.04288 [ 15 15 30 28]-0.04288 [ 15 15 28 30]-0.04288 +[ 24 23 97 94] 0.03980 [ 23 24 94 97] 0.03980 [ 14 15 27 30] 0.03980 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6863986709. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.49/ 3.09 seconds. +--executable xintprc finished with status 0 in 3.12 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.761682792972 a.u. + The total correlation energy is -1.417156965109 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10006007E+00. + Largest element of DIIS residual : 0.10006007E+00. + The total correlation energy is -1.725644023879 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.87351864E-01. + Largest element of DIIS residual : 0.20182549E-01. + The total correlation energy is -1.599797928335 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.37563463E-01. + Largest element of DIIS residual : 0.17985512E-01. + The total correlation energy is -1.604085102785 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10797828E-01. + Largest element of DIIS residual : 0.75204176E-02. + The total correlation energy is -1.623262971238 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38562513E-02. + Largest element of DIIS residual : 0.35775423E-02. + The total correlation energy is -1.624414176971 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36510235E-02. + Largest element of DIIS residual : 0.25900782E-02. + The total correlation energy is -1.625419227387 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13173609E-02. + Largest element of DIIS residual : 0.85935185E-03. + The total correlation energy is -1.627297918020 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.80311747E-03. + Largest element of DIIS residual : -0.40194469E-03. + The total correlation energy is -1.626792227236 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27265225E-03. + Largest element of DIIS residual : -0.17133714E-03. + The total correlation energy is -1.626716898366 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18642279E-03. + Largest element of DIIS residual : 0.11443730E-03. + The total correlation energy is -1.626891890793 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.83118463E-04. + Largest element of DIIS residual : 0.79008725E-04. + The total correlation energy is -1.626786577810 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51939661E-04. + Largest element of DIIS residual : 0.32893768E-04. + The total correlation energy is -1.626834213371 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27943468E-04. + Largest element of DIIS residual : -0.22301372E-04. + The total correlation energy is -1.626850384640 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12623622E-04. + Largest element of DIIS residual : 0.11987591E-04. + The total correlation energy is -1.626837528484 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13769411E-04. + Largest element of DIIS residual : -0.73263652E-05. + The total correlation energy is -1.626838225009 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.82791582E-05. + Largest element of DIIS residual : 0.44880570E-05. + The total correlation energy is -1.626843800811 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.45238023E-05. + Largest element of DIIS residual : 0.35597975E-05. + The total correlation energy is -1.626837241866 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23617736E-05. + Largest element of DIIS residual : -0.20726855E-05. + The total correlation energy is -1.626840012869 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19853239E-05. + Largest element of DIIS residual : -0.17698565E-05. + The total correlation energy is -1.626839323106 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.99468679E-06. + Largest element of DIIS residual : -0.94597013E-06. + The total correlation energy is -1.626838486128 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.97047990E-06. + Largest element of DIIS residual : -0.61004231E-06. + The total correlation energy is -1.626838247894 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.38578872E-06. + Largest element of DIIS residual : -0.32973780E-06. + The total correlation energy is -1.626838445293 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.22192269E-06. + Largest element of DIIS residual : -0.14449343E-06. + The total correlation energy is -1.626837999047 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.95967571E-07. + Largest element of DIIS residual : 0.15916605E-06. + The total correlation energy is -1.626838199028 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17877785E-06. + Largest element of DIIS residual : -0.79726619E-07. + The total correlation energy is -1.626838093747 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.53215487E-07. + Largest element of DIIS residual : 0.66335348E-07. + The total correlation energy is -1.626838060002 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.71085789E-07. + Largest element of DIIS residual : -0.35315802E-07. + The total correlation energy is -1.626838068373 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.30518194E-07. + Largest element of DIIS residual : 0.30621569E-07. + The total correlation energy is -1.626838094043 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.20446853E-07. + Largest element of DIIS residual : 0.18231157E-07. + The total correlation energy is -1.626838074857 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16652982E-07. + Largest element of DIIS residual : 0.19511793E-07. + The total correlation energy is -1.626838095377 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.81626891E-08. + Largest element of DIIS residual : 0.74074824E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.626838090931 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11301 [ 14 27 ] 0.11301 [ 13 33 ] 0.08131 +[ 13 25 ] 0.07008 [ 13 32 ]-0.06643 [ 14 28 ]-0.06397 +[ 23 95 ]-0.06397 [ 10 32 ] 0.05067 [ 20 96 ] 0.05032 +[ 18 94 ]-0.04925 [ 8 27 ]-0.04925 [ 13 36 ] 0.04607 +[ 8 28 ] 0.04407 [ 18 95 ] 0.04407 [ 10 33 ]-0.04395 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3072726538. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05817 [ 15 15 30 30]-0.05817 [ 23 23 94 94]-0.03487 +[ 14 14 27 27]-0.03487 [ 24 24 97 95]-0.03036 [ 24 24 95 97]-0.03036 +[ 15 15 30 28]-0.03036 [ 15 15 28 30]-0.03036 [ 23 15 94 30] 0.02939 +[ 15 23 30 94] 0.02939 [ 24 14 97 27] 0.02939 [ 14 24 27 97] 0.02939 +[ 20 20 96 96]-0.02853 [ 24 15 97 30]-0.02829 [ 15 24 30 97]-0.02829 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805318463. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.761682792972 -1714.987190882598 DIIS + 1 -1.417156965109 -1714.642665054736 DIIS + 2 -1.725644023879 -1714.951152113506 DIIS + 3 -1.599797928335 -1714.825306017962 DIIS + 4 -1.604085102785 -1714.829593192412 DIIS + 5 -1.623262971238 -1714.848771060865 DIIS + 6 -1.624414176971 -1714.849922266598 DIIS + 7 -1.625419227387 -1714.850927317014 DIIS + 8 -1.627297918020 -1714.852806007647 DIIS + 9 -1.626792227236 -1714.852300316863 DIIS + 10 -1.626716898366 -1714.852224987992 DIIS + 11 -1.626891890793 -1714.852399980420 DIIS + 12 -1.626786577810 -1714.852294667437 DIIS + 13 -1.626834213371 -1714.852342302998 DIIS + 14 -1.626850384640 -1714.852358474267 DIIS + 15 -1.626837528484 -1714.852345618111 DIIS + 16 -1.626838225009 -1714.852346314636 DIIS + 17 -1.626843800811 -1714.852351890438 DIIS + 18 -1.626837241866 -1714.852345331493 DIIS + 19 -1.626840012869 -1714.852348102496 DIIS + 20 -1.626839323106 -1714.852347412733 DIIS + 21 -1.626838486128 -1714.852346575755 DIIS + 22 -1.626838247894 -1714.852346337521 DIIS + 23 -1.626838445293 -1714.852346534920 DIIS + 24 -1.626837999047 -1714.852346088673 DIIS + 25 -1.626838199028 -1714.852346288655 DIIS + 26 -1.626838093747 -1714.852346183374 DIIS + 27 -1.626838060002 -1714.852346149629 DIIS + 28 -1.626838068373 -1714.852346158000 DIIS + 29 -1.626838094043 -1714.852346183670 DIIS + 30 -1.626838074857 -1714.852346164484 DIIS + 31 -1.626838090931 -1714.852346180558 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852346180558 + E(CCSD + T(CCSD)) = -1714.982779547620 + E(CCSD(T)) = -1714.949086566410 + @CHECKOUT-I, Total execution time (CPU/WALL): 29060.42/ 929.42 seconds. +--executable xvcc finished with status 0 in 929.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.64070977E-01. + Largest element of DIIS residual : -0.64070977E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59067309E-01. + Largest element of DIIS residual : -0.73868986E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.72574807E-02. + Largest element of DIIS residual : 0.23937970E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17090398E-02. + Largest element of DIIS residual : -0.17944672E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.70788939E-03. + Largest element of DIIS residual : 0.57070217E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.46263798E-03. + Largest element of DIIS residual : -0.43288921E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20245639E-03. + Largest element of DIIS residual : -0.15244032E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.87997127E-04. + Largest element of DIIS residual : 0.81988205E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51020765E-04. + Largest element of DIIS residual : -0.50434783E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27380109E-04. + Largest element of DIIS residual : 0.26985216E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19559820E-04. + Largest element of DIIS residual : -0.14604977E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.75151143E-05. + Largest element of DIIS residual : -0.44133829E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59482892E-05. + Largest element of DIIS residual : -0.45300419E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30729398E-05. + Largest element of DIIS residual : -0.38061072E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18048984E-05. + Largest element of DIIS residual : -0.14022373E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14178111E-05. + Largest element of DIIS residual : -0.94636257E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55120610E-06. + Largest element of DIIS residual : -0.38437782E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33787311E-06. + Largest element of DIIS residual : -0.30810518E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21366766E-06. + Largest element of DIIS residual : -0.15483966E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19033006E-06. + Largest element of DIIS residual : 0.15453598E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.54512601E-07. + Largest element of DIIS residual : -0.48013746E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32081054E-07. + Largest element of DIIS residual : 0.18048204E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.17271261E-07. + Largest element of DIIS residual : -0.14808241E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.92090012E-08. + Largest element of DIIS residual : -0.90158438E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2103.61/ 73.07 seconds. +--executable xlambda finished with status 0 in 73.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225508089626828 0.0000000000D+00 + + + calling reload -8918295985566 -8918295985721 -8918295955077 -8918295931052 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999972 + E(SCF)= -1713.225508089626828 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596416915 -7111.9574153536 A1 A' (1) + 2 2 -31.9275145259 -868.7918387723 A1 A' (1) + 3 3 -27.4136739301 -745.9639917134 A1 A' (1) + 4 98 -27.4037822175 -745.6948245306 E A'' (2) + 5 4 -27.4037822175 -745.6948245306 E A' (1) + 6 5 -20.6696088815 -562.4486520023 A1 A' (1) + 7 6 -20.6658232279 -562.3456391299 A' (1) + 8 99 -20.6658232279 -562.3456391299 A'' (2) + 9 7 -20.6658228451 -562.3456287146 A' (1) + 10 8 -11.3961153077 -310.1040629092 A1 A' (1) + 11 9 -11.3950848685 -310.0760232317 A' (1) + 12 100 -11.3950848685 -310.0760232317 A'' (2) + 13 10 -11.3950846389 -310.0760169836 A' (1) + 14 11 -4.1164135109 -112.0133062774 A1 A' (1) + 15 12 -2.7056553687 -73.6246255860 A1 A' (1) + 16 13 -2.6939063883 -73.3049195748 E A' (1) + 17 101 -2.6939063883 -73.3049195748 E A'' (2) + 18 14 -1.5063455008 -40.9897449564 A1 A' (1) + 19 15 -1.5035451971 -40.9135448181 A1 A' (1) + 20 16 -1.5035292594 -40.9131111318 E A' (1) + 21 102 -1.5035292594 -40.9131111318 E A'' (2) + 22 17 -0.8384572780 -22.8155824563 A1 A' (1) + 23 18 -0.8063241795 -21.9411963936 E A' (1) + 24 103 -0.8063241795 -21.9411963936 E A'' (2) + 25 19 -0.8030173381 -21.8512126641 A1 A' (1) + 26 20 -0.7029289621 -19.1276694917 A1 A' (1) + 27 21 -0.6549107412 -17.8210272719 E A' (1) + 28 104 -0.6549107412 -17.8210272719 E A'' (2) + 29 105 -0.6411122503 -17.4455512455 E A'' (2) + 30 22 -0.6411122503 -17.4455512455 E A' (1) + 31 23 -0.6359332021 -17.3046221788 A1 A' (1) + 32 106 -0.6316237241 -17.1873553213 A2 A'' (2) + 33 24 -0.6297189613 -17.1355240915 E A' (1) + 34 107 -0.6297189613 -17.1355240915 E A'' (2) + 35 25 -0.6161242240 -16.7655924809 E A' (1) + 36 108 -0.6161242240 -16.7655924809 E A'' (2) + 37 26 -0.5996329903 -16.3168431983 A1 A' (1) + 38 27 -0.4907918554 -13.3551253459 E A' (1) + 39 109 -0.4907918554 -13.3551253459 E A'' (2) + 40 110 -0.3327170927 -9.0536923730 E A'' (2) + 41 28 -0.3327170927 -9.0536923730 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0243687237 0.6631066844 A1 A' (1) + 43 30 0.0881866430 2.3996805540 A1 A' (1) + 44 31 0.1084778357 2.9518319772 E A' (1) + 45 111 0.1084778357 2.9518319772 E A'' (2) + 46 32 0.1141576769 3.1063883138 E A' (1) + 47 112 0.1141576769 3.1063883139 E A'' (2) + 48 33 0.1324396486 3.6038660557 A1 A' (1) + 49 113 0.1378697544 3.7516267459 A2 A'' (2) + 50 114 0.1543564921 4.2002536865 E A'' (2) + 51 34 0.1543564921 4.2002536866 E A' (1) + 52 35 0.1930854609 5.2541225052 E A' (1) + 53 115 0.1930854609 5.2541225052 E A'' (2) + 54 36 0.2548506177 6.9348378676 A1 A' (1) + 55 37 0.3019095062 8.2153753252 A1 A' (1) + 56 38 0.3651502854 9.9362444141 E A' (1) + 57 116 0.3651502854 9.9362444146 E A'' (2) + 58 39 0.3914355989 10.6515041575 E A' (1) + 59 117 0.3914355989 10.6515041583 E A'' (2) + 60 40 0.3949876797 10.7481611906 A1 A' (1) + 61 41 0.5188280830 14.1180298859 A1 A' (1) + 62 42 0.5369055903 14.6099438668 A1 A' (1) + 63 43 0.5381532242 14.6438937127 E A' (1) + 64 118 0.5381532243 14.6438937136 E A'' (2) + 65 44 0.6497477310 17.6805346227 E A' (1) + 66 119 0.6497477311 17.6805346247 E A'' (2) + 67 45 0.6740527040 18.3419065604 A1 A' (1) + 68 46 0.7206392388 19.6095906211 E A' (1) + 69 120 0.7206392388 19.6095906212 E A'' (2) + 70 121 0.7720518982 21.0086002066 A2 A'' (2) + 71 47 0.7797849639 21.2190276226 A1 A' (1) + 72 48 0.7962350390 21.6666569221 E A' (1) + 73 122 0.7962350390 21.6666569222 E A'' (2) + 74 49 0.8288473794 22.5540838214 A1 A' (1) + 75 50 0.8688519367 23.6426631682 E A' (1) + 76 123 0.8688519367 23.6426631685 E A'' (2) + 77 51 0.9100262996 24.7630745437 A1 A' (1) + 78 52 0.9233608027 25.1259248179 E A' (1) + 79 124 0.9233608027 25.1259248186 E A'' (2) + 80 53 0.9920359441 26.9946704222 A1 A' (1) + 81 54 1.0193536214 27.7380222118 A1 A' (1) + 82 125 1.0196128616 27.7450764973 E A'' (2) + 83 55 1.0196128616 27.7450764973 E A' (1) + 84 56 1.1776540682 32.0455963627 A1 A' (1) + 85 57 1.2288340089 33.4382733521 E A' (1) + 86 126 1.2288340090 33.4382733525 E A'' (2) + 87 58 1.2449064740 33.8756273606 E A' (1) + 88 127 1.2449064740 33.8756273607 E A'' (2) + 89 59 1.2818814946 34.8817688223 E A' (1) + 90 128 1.2818814946 34.8817688223 E A'' (2) + 91 129 1.2882175581 35.0541818747 A2 A'' (2) + 92 60 1.2898757456 35.0993034522 A1 A' (1) + 93 61 1.2965102832 35.2798383992 E A' (1) + 94 130 1.2965102832 35.2798383993 E A'' (2) + 95 131 1.3184128481 35.8758374890 A2 A'' (2) + 96 62 1.3276611629 36.1274969289 A1 A' (1) + 97 63 1.3548915151 36.8684724825 E A' (1) + 98 132 1.3548915151 36.8684724828 E A'' (2) + 99 64 1.4069917444 38.2861917977 E A' (1) + 100 133 1.4069917444 38.2861917977 E A'' (2) + 101 134 1.4344240802 39.0326636040 E A'' (2) + 102 65 1.4344240802 39.0326636040 E A' (1) + 103 135 1.4461980520 39.3530496661 A2 A'' (2) + 104 66 1.4811895299 40.3052161862 E A' (1) + 105 136 1.4811895299 40.3052161863 E A'' (2) + 106 67 1.5440417276 42.0155114347 A1 A' (1) + 107 68 1.5657280978 42.6056275691 E A' (1) + 108 137 1.5657280982 42.6056275800 E A'' (2) + 109 69 1.5752177862 42.8638551198 A1 A' (1) + 110 70 1.6891925011 45.9652647828 E A' (1) + 111 138 1.6891925011 45.9652647833 E A'' (2) + 112 71 1.7080592850 46.4786560746 A1 A' (1) + 113 72 1.7864634854 48.6121428321 E A' (1) + 114 139 1.7864634855 48.6121428338 E A'' (2) + 115 73 1.8085723031 49.2137543476 A1 A' (1) + 116 74 2.1031523844 57.2296858812 A1 A' (1) + 117 75 2.1080385182 57.3626443395 E A' (1) + 118 140 2.1080385182 57.3626443396 E A'' (2) + 119 76 2.1217742422 57.7364123928 A1 A' (1) + 120 141 2.1851142101 59.4599805451 E A'' (2) + 121 77 2.1851142101 59.4599805452 E A' (1) + 122 78 2.3114622893 62.8980865680 A1 A' (1) + 123 79 2.3976293678 65.2428119786 E A' (1) + 124 142 2.3976293679 65.2428119797 E A'' (2) + 125 80 2.8454569592 77.4288202648 A1 A' (1) + 126 143 2.9347884604 79.8596539934 A2 A'' (2) + 127 81 2.9356306098 79.8825700454 E A' (1) + 128 144 2.9356306098 79.8825700454 E A'' (2) + 129 82 2.9383550368 79.9567054711 E A' (1) + 130 145 2.9383550368 79.9567054711 E A'' (2) + 131 146 2.9394396421 79.9862190820 E A'' (2) + 132 83 2.9394396421 79.9862190821 E A' (1) + 133 84 2.9526832897 80.3465970544 A1 A' (1) + 134 85 3.0595044583 83.2533488284 A1 A' (1) + 135 86 3.0634245838 83.3600208661 E A' (1) + 136 147 3.0634245838 83.3600208662 E A'' (2) + 137 148 3.2321320519 87.9507844633 A2 A'' (2) + 138 87 3.2950263334 89.6622248717 E A' (1) + 139 149 3.2950263334 89.6622248717 E A'' (2) + 140 150 3.4794919471 94.6817894101 E A'' (2) + 141 88 3.4794919471 94.6817894101 E A' (1) + 142 89 3.4843599435 94.8142543259 A1 A' (1) + 143 90 3.5602729735 96.8799528917 E A' (1) + 144 151 3.5602729735 96.8799528918 E A'' (2) + 145 91 3.7358146178 101.6566838760 E A' (1) + 146 152 3.7358146178 101.6566838761 E A'' (2) + 147 92 3.8274871132 104.1512192959 A1 A' (1) + 148 93 3.8446753762 104.6189357106 E A' (1) + 149 153 3.8446753762 104.6189357106 E A'' (2) + 150 94 3.8460123898 104.6553177013 A1 A' (1) + 151 154 3.9339191731 107.0473828831 A2 A'' (2) + 152 95 4.1585590330 113.1601442392 E A' (1) + 153 155 4.1585590330 113.1601442394 E A'' (2) + 154 96 4.2875235944 116.6694483649 A1 A' (1) + 155 97 4.4927633544 122.2543061628 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.04/ 0.71 seconds. +--executable xvscf finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11922519 AO integrals were read. + 12753072 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7649303 AO integrals were read. + 8130077 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14787630 AO integrals were read. + 15823677 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3596417 1 79 1.4811895 1 + 2 -31.9275145 1 80 1.5440417 1 + 3 -27.4136739 1 81 1.5657281 1 + 4 -27.4037822 1 82 1.5752178 1 + 5 -20.6696089 1 83 1.6891925 1 + 6 -20.6658232 1 84 1.7080593 1 + 7 -20.6658228 1 85 1.7864635 1 + 8 -11.3961153 1 86 1.8085723 1 + 9 -11.3950849 1 87 2.1031524 1 + 10 -11.3950846 1 88 2.1080385 1 + 11 -4.1164135 1 89 2.1217742 1 + 12 -2.7056554 1 90 2.1851142 1 + 13 -2.6939064 1 91 2.3114623 1 + 14 -1.5063455 1 92 2.3976294 1 + 15 -1.5035452 1 93 2.8454570 1 + 16 -1.5035293 1 94 2.9356306 1 + 17 -0.8384573 1 95 2.9383550 1 + 18 -0.8063242 1 96 2.9394396 1 + 19 -0.8030173 1 97 2.9526833 1 + 20 -0.7029290 1 98 3.0595045 1 + 21 -0.6549107 1 99 3.0634246 1 + 22 -0.6411123 1 100 3.2950263 1 + 23 -0.6359332 1 101 3.4794919 1 + 24 -0.6297190 1 102 3.4843599 1 + 25 -0.6161242 1 103 3.5602730 1 + 26 -0.5996330 1 104 3.7358146 1 + 27 -0.4907919 1 105 3.8274871 1 + 28 -0.3327171 1 106 3.8446754 1 + 29 -27.4037822 2 107 3.8460124 1 + 30 -20.6658232 2 108 4.1585590 1 + 31 -11.3950849 2 109 4.2875236 1 + 32 -2.6939064 2 110 4.4927634 1 + 33 -1.5035293 2 111 0.1084778 2 + 34 -0.8063242 2 112 0.1141577 2 + 35 -0.6549107 2 113 0.1378698 2 + 36 -0.6411123 2 114 0.1543565 2 + 37 -0.6316237 2 115 0.1930855 2 + 38 -0.6297190 2 116 0.3651503 2 + 39 -0.6161242 2 117 0.3914356 2 + 40 -0.4907919 2 118 0.5381532 2 + 41 -0.3327171 2 119 0.6497477 2 + 42 0.0243687 1 120 0.7206392 2 + 43 0.0881866 1 121 0.7720519 2 + 44 0.1084778 1 122 0.7962350 2 + 45 0.1141577 1 123 0.8688519 2 + 46 0.1324396 1 124 0.9233608 2 + 47 0.1543565 1 125 1.0196129 2 + 48 0.1930855 1 126 1.2288340 2 + 49 0.2548506 1 127 1.2449065 2 + 50 0.3019095 1 128 1.2818815 2 + 51 0.3651503 1 129 1.2882176 2 + 52 0.3914356 1 130 1.2965103 2 + 53 0.3949877 1 131 1.3184128 2 + 54 0.5188281 1 132 1.3548915 2 + 55 0.5369056 1 133 1.4069917 2 + 56 0.5381532 1 134 1.4344241 2 + 57 0.6497477 1 135 1.4461981 2 + 58 0.6740527 1 136 1.4811895 2 + 59 0.7206392 1 137 1.5657281 2 + 60 0.7797850 1 138 1.6891925 2 + 61 0.7962350 1 139 1.7864635 2 + 62 0.8288474 1 140 2.1080385 2 + 63 0.8688519 1 141 2.1851142 2 + 64 0.9100263 1 142 2.3976294 2 + 65 0.9233608 1 143 2.9347885 2 + 66 0.9920359 1 144 2.9356306 2 + 67 1.0193536 1 145 2.9383550 2 + 68 1.0196129 1 146 2.9394396 2 + 69 1.1776541 1 147 3.0634246 2 + 70 1.2288340 1 148 3.2321321 2 + 71 1.2449065 1 149 3.2950263 2 + 72 1.2818815 1 150 3.4794919 2 + 73 1.2898757 1 151 3.5602730 2 + 74 1.2965103 1 152 3.7358146 2 + 75 1.3276612 1 153 3.8446754 2 + 76 1.3548915 1 154 3.9339192 2 + 77 1.4069917 1 155 4.1585590 2 + 78 1.4344241 1 +------------------------------------------------------------------------ + -261.35964169148565 -31.927514525860659 -27.413673930057623 -27.403782217502229 -20.669608881490824 -20.665823227859324 -20.665822845104000 -11.396115307727550 -11.395084868477813 -11.395084638864592 -4.1164135108747049 -2.7056553687006888 -2.6939063882659120 -1.5063455008450317 -1.5035451971219511 -1.5035292594432388 -0.83845727800395564 -0.80632417952048296 -0.80301733810706921 -0.70292896213788481 -0.65491074121324466 -0.64111225030585151 -0.63593320208645798 -0.62971896134990291 -0.61612422398605859 -0.59963299029875217 -0.49079185536212122 -0.33271709269156763 -27.403782217503291 -20.665823227858660 -11.395084868476948 -2.6939063882657095 -1.5035292594425544 -0.80632417952004531 -0.65491074121303394 -0.64111225030625207 -0.63162372410896173 -0.62971896134956695 -0.61612422398587940 -0.49079185536210118 -0.33271709269408722 2.4368723729243067E-002 8.8186643021574779E-002 0.10847783568326910 0.11415767688753957 0.13243964861023952 0.15435649209100433 0.19308546088790107 0.25485061768661255 0.30190950619403256 0.36515028538040162 0.39143559887993629 0.39498767970123971 0.51882808302569894 0.53690559028310925 0.53815322423977086 0.64974773104232109 0.67405270400058748 0.72063923883960612 0.77978496391244745 0.79623503897769121 0.82884737941655540 0.86885193673207728 0.91002629964328330 0.92336080266679410 0.99203594412596241 1.0193536213880239 1.0196128616282842 1.1776540682114496 1.2288340089336467 1.2449064739790803 1.2818814945760819 1.2898757456119672 1.2965102832383848 1.3276611628994599 1.3548915150878522 1.4069917444071998 1.4344240801802468 1.4811895298994235 1.5440417275778260 1.5657280977879711 1.5752177862369350 1.6891925010614810 1.7080592850180938 1.7864634854292241 1.8085723031477798 2.1031523844254534 2.1080385181560439 2.1217742422020378 2.1851142101489427 2.3114622892706898 2.3976293678120584 2.8454569591942556 2.9356306098493530 2.9383550367770170 2.9394396420893130 2.9526832896835811 3.0595044582852364 3.0634245837744847 3.2950263334176433 3.4794919471136305 3.4843599434895673 3.5602729735426744 3.7358146177909344 3.8274871132031136 3.8446753762100139 3.8460123898486938 4.1585590330276423 4.2875235944418151 4.4927633544274554 0.10847783568503484 0.11415767688885939 0.13786975438861954 0.15435649209032895 0.19308546088911843 0.36515028539947153 0.39143559890845431 0.53815322427128565 0.64974773111537654 0.72063923884081049 0.77205189819827713 0.79623503898040449 0.86885193674235839 0.92336080269350251 1.0196128616282831 1.2288340089509158 1.2449064739843143 1.2818814945764547 1.2882175580502679 1.2965102832397366 1.3184128480946207 1.3548915150987999 1.4069917444078988 1.4344240801795565 1.4461980520276425 1.4811895299034390 1.5657280981917414 1.6891925010813449 1.7864634854927735 2.1080385181590340 2.1851142101487562 2.3976293678526934 2.9347884603827881 2.9356306098496794 2.9383550367772435 2.9394396420892441 3.0634245837796317 3.2321320518867860 3.2950263334178209 3.4794919471127814 3.5602729735442233 3.7358146177916876 3.8446753762107693 3.9339191730741523 4.1585590330331232 + @CHECKOUT-I, Total execution time (CPU/WALL): 216.92/ 26.78 seconds. +--executable xvtran finished with status 0 in 26.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774706 + PPPH 15378702 + PPHH 5492165 + PHPH 2842626 + PHHH 2029760 + HHHH 188867 + + TOTAL 36706826 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.60/ 4.28 seconds. +--executable xintprc finished with status 0 in 4.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.51/ 2.51 seconds. +--executable xfillfc finished with status 0 in 2.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96550 1.96548 1.96548 + 1.96416 1.95340 1.94253 1.94253 1.94189 1.94189 1.93980 1.93857 + 1.93857 1.93435 1.93319 1.93319 1.91662 1.90716 1.90716 1.87575 + 1.87575 0.12281 0.12281 0.10250 0.10250 0.08690 0.07808 0.07012 + 0.06762 0.06762 0.02769 0.02616 0.02616 0.02401 0.02353 0.02353 + 0.02129 0.01705 0.01705 0.01237 0.01211 0.01211 0.01170 0.01154 + 0.00933 0.00933 0.00930 0.00874 0.00874 0.00832 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00519 0.00519 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00443 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00197 0.00197 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 437.77/ 23.82 seconds. +--executable xdens finished with status 0 in 23.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.14/ 4.78 seconds. +--executable xanti finished with status 0 in 4.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.81/ 8.43 seconds. +--executable xbcktrn finished with status 0 in 8.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3679004440 + FE#1 y 0.0000000000 + C #2 x 1.3364908761 + C #2 y -0.0000000000 + C #3 x 0.0238978070 + C #3 y 1.4450295049 + C #3 z -2.5028645210 + C #4 x 0.0119489035 + C #4 y -1.4450295049 + O #5 x -1.6909456260 + O #5 y 0.0000000000 + O #6 x -0.0328616031 + O #6 y -1.7022791030 + O #6 z 2.9484338951 + O #7 x -0.0164308015 + O #7 y 1.7022791030 + + + FE#1 0.3679004440 0.0000000000 0.0000000000 + C #2 1.3364908761 -0.0000000000 0.0000000000 + C #3 1 0.0119489035 0.7225147524 -1.2514322605 + C #3 2 0.0119489035 0.7225147524 1.2514322605 + C #4 0.0119489035 -1.4450295049 0.0000000000 + O #5 -1.6909456260 0.0000000000 0.0000000000 + O #6 1 -0.0164308015 -0.8511395515 1.4742169475 + O #6 2 -0.0164308015 -0.8511395515 -1.4742169475 + O #7 -0.0164308015 1.7022791030 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.0506335976 + FE#1 y -0.0000000012 + C #2 x 4.8412115425 + C #2 y 0.0000000001 + C #3 x -8.7595872364 + C #3 y 2.5879018423 + C #3 z -4.4823774727 + C #4 x -4.3797936180 + C #4 y -2.5879018410 + O #5 x 57.5844894055 + O #5 y -0.0000000000 + O #6 x -4.8237909973 + O #6 y 54.9297434868 + O #6 z -95.1411065660 + O #7 x -2.4118954986 + O #7 y -54.9297434870 + + + FE#1 -42.0506335976 -0.0000000012 0.0000000000 + C #2 4.8412115425 0.0000000001 0.0000000000 + C #3 1 -4.3797936182 1.2939509211 -2.2411887363 + C #3 2 -4.3797936182 1.2939509211 2.2411887363 + C #4 -4.3797936180 -2.5879018410 0.0000000000 + O #5 57.5844894055 -0.0000000000 0.0000000000 + O #6 1 -2.4118954986 27.4648717434 -47.5705532830 + O #6 2 -2.4118954986 27.4648717434 47.5705532830 + O #7 -2.4118954986 -54.9297434870 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1068136514 + FE#1 y -0.0000000000 + C #2 x 0.7094944371 + C #2 y 0.0000000000 + C #3 x -0.0156022532 + C #3 y 0.7103725072 + C #3 z -1.2304012748 + C #4 x -0.0078011266 + C #4 y -0.7103725072 + O #5 x -0.7748627832 + O #5 y -0.0000000000 + O #6 x -0.0120279503 + O #6 y -0.7809691178 + O #6 z 1.3526781911 + O #7 x -0.0060139752 + O #7 y 0.7809691178 + + + FE#1 0.1068136514 -0.0000000000 0.0000000000 + C #2 0.7094944371 0.0000000000 0.0000000000 + C #3 1 -0.0078011266 0.3551862536 -0.6152006374 + C #3 2 -0.0078011266 0.3551862536 0.6152006374 + C #4 -0.0078011266 -0.7103725072 0.0000000000 + O #5 -0.7748627832 -0.0000000000 0.0000000000 + O #6 1 -0.0060139752 -0.3904845589 0.6763390955 + O #6 2 -0.0060139752 -0.3904845589 -0.6763390955 + O #7 -0.0060139752 0.7809691178 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85906073 -4.72526187 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.59 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4303759005 + FE#1 y 0.0000000012 + C #2 x 1.9237937168 + C #2 y -0.0000000001 + C #3 x 3.7077678144 + C #3 y 2.5230861750 + C #3 z -4.3701134500 + C #4 x 1.8538839070 + C #4 y -2.5230861762 + O #5 x -33.4641867910 + O #5 y 0.0000000000 + O #6 x 2.3655769682 + O #6 y -31.7918902158 + O #6 z 55.0651691224 + O #7 x 1.1827884841 + O #7 y 31.7918902159 + + + FE#1 22.4303759005 0.0000000012 0.0000000000 + C #2 1.9237937168 -0.0000000001 0.0000000000 + C #3 1 1.8538839072 1.2615430875 -2.1850567250 + C #3 2 1.8538839072 1.2615430875 2.1850567250 + C #4 1.8538839070 -2.5230861762 0.0000000000 + O #5 -33.4641867910 0.0000000000 0.0000000000 + O #6 1 1.1827884841 -15.8959451079 27.5325845612 + O #6 2 1.1827884841 -15.8959451079 -27.5325845612 + O #7 1.1827884841 31.7918902159 0.0000000000 + + + Evaluation of 2e integral derivatives required 85.39 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0010279533 + FE#1 y 0.0000000000 + C #2 x 0.0007000422 + C #2 y 0.0000000000 + C #3 x -0.0005300713 + C #3 y 0.0002631447 + C #3 z -0.0004557799 + C #4 x -0.0002650356 + C #4 y -0.0002631447 + O #5 x 0.0007040750 + O #5 y -0.0000000000 + O #6 x 0.0002792953 + O #6 y -0.0004917541 + O #6 z 0.0008517431 + O #7 x 0.0001396477 + O #7 y 0.0004917541 + + + FE#1 -0.0010279533 0.0000000000 0.0000000000 + C #2 0.0007000422 0.0000000000 0.0000000000 + C #3 1 -0.0002650356 0.0001315723 -0.0002278900 + C #3 2 -0.0002650356 0.0001315723 0.0002278900 + C #4 -0.0002650356 -0.0002631447 0.0000000000 + O #5 0.0007040750 -0.0000000000 0.0000000000 + O #6 1 0.0001396477 -0.0002458771 0.0004258716 + O #6 2 0.0001396477 -0.0002458771 -0.0004258716 + O #7 0.0001396477 0.0004917541 0.0000000000 + + + Molecular gradient norm 0.201E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.44532553 -1.13190480 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 87.93/ 51.35 seconds. +--executable xvdint finished with status 0 in 51.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 9. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.001027953273734 0.000000000000364 0.000000000000000 + 0.000700042151916 0.000000000000094 0.000000000000000 + -0.000265035634580 0.000131572331016 -0.000227889962302 + -0.000265035634580 0.000131572331016 0.000227889962302 + -0.000265035634579 -0.000263144662131 0.000000000000000 + 0.000704075015413 -0.000000000000055 0.000000000000000 + 0.000139647670208 -0.000245877054735 0.000425871550786 + 0.000139647670208 -0.000245877054735 -0.000425871550786 + 0.000139647670212 0.000491754109089 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .22362E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.344079388364503 0.000700042151862 + [rFeCE] 3.492511933874344 0.000271833026916 + [aCAxC] 1.604136131790169 0.000670868189675 + [rFeCE] 3.492511933874344 0.000271833026916 + [aCAxC] 1.604136131790169 0.000670868189675 + [dC ] 2.094395102393197 0.000000000000000 + [rFeCE] 3.492511933874344 0.000271833026916 + [aCAxC] 1.604136131790169 0.000670868189675 + [dnC ] -2.094395102393197 -0.000000000001337 + [rFeOA] 5.537206867797321 0.000704075015360 + [aCAxC] 1.604136131790169 0.000670868189675 + [d0 ] 0.000000000000000 -0.000000000000064 + [rFeOE] 5.678526553307833 -0.000493930716107 + [aCAxO] 1.586836423324796 -0.000748101926075 + [d0 ] 0.000000000000000 -0.000000000000064 + [rFeOE] 5.678526553307834 -0.000493930716107 + [aCAxO] 1.586836423324796 -0.000748101926075 + [d0 ] 0.000000000000000 -0.000000000000064 + [rFeOE] 5.678526553307834 -0.000493930716107 + [aCAxO] 1.586836423324796 -0.000748101926075 + [d0 ] -0.000000000000000 -0.000000000000064 + 8 -1 0 **** + Hessian from cycle 8 read. + BFGS update using last two gradients and previous step. + Optimization cycle 9. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.238407 0.228058 0.025258 -0.962213 0.034306 + rFeCE 0.228058 1.667046 -0.104900 0.037362 -0.721552 + aCAxC 0.025258 -0.104900 1.130381 -0.023864 0.087113 + rFeOA -0.962213 0.037362 -0.023864 1.161843 0.217370 + rFeOE 0.034306 -0.721552 0.087113 0.217370 1.603062 + aCAxO -0.092053 0.160126 -0.700920 -0.063234 -0.092408 + + aCAxO + rFeCA -0.092053 + rFeCE 0.160126 + aCAxC -0.700920 + rFeOA -0.063234 + rFeOE -0.092408 + aCAxO 0.800598 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.564794 0.335886 0.219769 0.097263 0.638452 + rFeCE -0.204973 -0.100456 0.655230 -0.204815 -0.277616 + aCAxC 0.283347 -0.552884 0.012625 -0.736020 0.223110 + rFeOA 0.584276 0.348223 0.235477 -0.151368 -0.601185 + rFeOE -0.184904 -0.132030 0.683116 0.240068 0.260964 + aCAxO 0.427950 -0.657812 -0.010911 0.571244 -0.189750 + + 6 + rFeCA 0.320639 + rFeCE 0.632098 + aCAxC -0.149570 + rFeOA -0.312374 + rFeOE -0.596654 + aCAxO 0.147300 + The eigenvalues of the Hessian matrix: + 0.09193 0.29787 1.00002 1.60853 2.09550 2.50749 + Gradients along Hessian eigenvectors: + 0.00069 0.00066 0.00007 -0.00207 0.00021 0.00042 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00750. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0007000422 -0.0026540536 1.7696105951 1.7669565414 + rFeCE 0.0002718330 0.0004213242 1.8481577151 1.8485790393 + aCAxC 0.0006708682 -0.0534513832 91.9102301160 91.8567787328 + rFeOA 0.0007040750 -0.0027925351 2.9301636721 2.9273711370 + rFeOE -0.0004939307 0.0006165607 3.0049468287 3.0055633895 + aCAxO -0.0007481019 -0.0347798517 90.9190298341 90.8842499824 +-------------------------------------------------------------------------- + Minimum force: 0.000271833 / RMS force: 0.000620935 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303056302 0.0393162306 0.0393162306 + Rotational constants (in MHz): + 908.5400643945 1178.6711053879 1178.6711053879 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71626186 0.00000000 -0.00000000 + C 6 2.62280210 0.00000000 -0.00000000 + C 6 -0.82944934 1.74573697 -3.02370512 + C 6 -0.82944934 -3.49147393 0.00000000 + C 6 -0.82944934 1.74573697 3.02370512 + O 8 4.81566788 0.00000000 -0.00000000 + O 8 -0.80391348 2.83950765 -4.91817152 + O 8 -0.80391348 -5.67901530 0.00000000 + O 8 -0.80391348 2.83950765 4.91817152 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76696 0.00000 + C [ 3] 1.84858 2.59828 0.00000 + C [ 4] 1.84858 2.59828 3.20015 0.00000 + C [ 5] 1.84858 2.59828 3.20015 3.20015 0.00000 + O [ 6] 2.92737 1.16041 3.51247 3.51247 3.51247 + O [ 7] 3.00556 3.50991 1.15768 4.24235 4.24235 + O [ 8] 3.00556 3.50991 4.24235 1.15768 4.24235 + O [ 9] 3.00556 3.50991 4.24235 4.24235 1.15768 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.22782 0.00000 + O [ 8] 4.22782 5.20517 0.00000 + O [ 9] 4.22782 5.20517 5.20517 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303056302 0.0393162306 0.0393162306 + Rotational constants (in MHz): + 908.5400643945 1178.6711053879 1178.6711053879 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.716261856264543 0.000000000000001 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.622802097608317 0.000000000000001 -0.000000000000002 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.829449337345738 1.745736966433630 -3.023705122514215 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.6021909257 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.77/ 0.09 SECONDS. + @TWOEL-I, 11922354 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14787388 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7649204 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34358946. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 53.50/ 18.71 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 54.68/ 18.85 seconds. +--executable xvmol finished with status 0 in 18.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224256283333943 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225113003136357 0.4654379684D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.225113043441070 0.1738608956D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.225113454771872 0.1511237458D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225113541365317 0.1527895492D-03 + current occupation vector + 28 13 + 28 13 + 5 -1713.225113571669226 0.1871718298D-03 + current occupation vector + 28 13 + 28 13 + 6 -1713.225113584203882 0.2175487320D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.225113589111970 0.1444205380D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.225113590389356 0.7599975819D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.225113590546698 0.2022002055D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.225113590559886 0.4497400639D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.225113590594447 0.7679661308D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.225113590579895 0.1566391941D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.225113590586261 0.5188963466D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.225113590583078 0.1123868129D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.225113590575347 0.9639992866D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.225113590558976 0.4588899136D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.225113590600813 0.2974712605D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.225113590580349 0.1817640790D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.225113590590354 0.1228077497D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.225113590595356 0.2872420835D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225113590596266 0.1569868813D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.225113590579895 0.1734517330D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.225113590584897 0.6684182541D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225113590592628 0.2374660468D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225113590571254 0.2248445430D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225113590567616 0.3160578910D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225113590573983 0.1789380200D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.225113590566252 0.2425053491D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225113590576711 0.8665432816D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225113590568981 0.5065730058D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.225113590575802 0.3668860771D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225113590588535 0.1492478363D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225113590573983 0.5538285386D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000725 + E(SCF)= -1713.225113590573528 0.9593659200D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597244950 -7111.9596685506 A1 A' (1) + 2 2 -31.9276035623 -868.7942615777 A1 A' (1) + 3 3 -27.4137840021 -745.9669869269 A1 A' (1) + 4 98 -27.4038593695 -745.6969239426 E A'' (2) + 5 4 -27.4038593695 -745.6969239426 E A' (1) + 6 5 -20.6692130267 -562.4378802470 A1 A' (1) + 7 6 -20.6659058843 -562.3478883252 A' (1) + 8 99 -20.6659058843 -562.3478883252 A'' (2) + 9 7 -20.6659055025 -562.3478779358 A' (1) + 10 8 -11.3957233612 -310.0933975010 A1 A' (1) + 11 9 -11.3952385796 -310.0802059244 A' (1) + 12 100 -11.3952385796 -310.0802059244 A'' (2) + 13 10 -11.3952383301 -310.0801991344 A' (1) + 14 11 -4.1164848710 -112.0152480861 A1 A' (1) + 15 12 -2.7058163231 -73.6290053778 A1 A' (1) + 16 13 -2.6939482412 -73.3060584522 E A' (1) + 17 101 -2.6939482412 -73.3060584522 E A'' (2) + 18 14 -1.5061532624 -40.9845138833 A1 A' (1) + 19 15 -1.5034868229 -40.9119563746 A' (1) + 20 16 -1.5034841290 -40.9118830694 A' (1) + 21 102 -1.5034841290 -40.9118830694 A'' (2) + 22 17 -0.8385246822 -22.8174166168 A1 A' (1) + 23 18 -0.8063869214 -21.9429036865 E A' (1) + 24 103 -0.8063869214 -21.9429036865 E A'' (2) + 25 19 -0.8028750603 -21.8473410888 A1 A' (1) + 26 20 -0.7029684153 -19.1287430669 A1 A' (1) + 27 21 -0.6550172557 -17.8239256798 E A' (1) + 28 104 -0.6550172557 -17.8239256798 E A'' (2) + 29 105 -0.6410888541 -17.4449146011 E A'' (2) + 30 22 -0.6410888541 -17.4449146011 E A' (1) + 31 23 -0.6359289864 -17.3045074644 A1 A' (1) + 32 106 -0.6316086087 -17.1869440104 A2 A'' (2) + 33 24 -0.6297093375 -17.1352622143 E A' (1) + 34 107 -0.6297093375 -17.1352622143 E A'' (2) + 35 25 -0.6159698859 -16.7613927283 E A' (1) + 36 108 -0.6159698859 -16.7613927283 E A'' (2) + 37 26 -0.5995368959 -16.3142283377 A1 A' (1) + 38 27 -0.4907287227 -13.3534074200 E A' (1) + 39 109 -0.4907287227 -13.3534074200 E A'' (2) + 40 110 -0.3328277062 -9.0567023193 E A'' (2) + 41 28 -0.3328277062 -9.0567023193 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242885509 0.6609250712 A1 A' (1) + 43 30 0.0881647549 2.3990849481 A1 A' (1) + 44 31 0.1084202931 2.9502661640 E A' (1) + 45 111 0.1084202931 2.9502661641 E A'' (2) + 46 32 0.1142994667 3.1102466103 E A' (1) + 47 112 0.1142994667 3.1102466104 E A'' (2) + 48 33 0.1324471998 3.6040715332 A1 A' (1) + 49 113 0.1377217199 3.7475985238 A2 A'' (2) + 50 114 0.1542332753 4.1969007873 E A'' (2) + 51 34 0.1542332753 4.1969007873 E A' (1) + 52 35 0.1932769760 5.2593338952 E A' (1) + 53 115 0.1932769760 5.2593338952 E A'' (2) + 54 36 0.2547688261 6.9326122043 A1 A' (1) + 55 37 0.3019158259 8.2155472934 A1 A' (1) + 56 38 0.3652091058 9.9378449982 E A' (1) + 57 116 0.3652091058 9.9378449983 E A'' (2) + 58 39 0.3909731039 10.6389190305 E A' (1) + 59 117 0.3909731040 10.6389190307 E A'' (2) + 60 40 0.3947119517 10.7406582516 A1 A' (1) + 61 41 0.5187040736 14.1146554190 A1 A' (1) + 62 42 0.5369341241 14.6107203107 A1 A' (1) + 63 43 0.5381585358 14.6440382483 E A' (1) + 64 118 0.5381585359 14.6440382493 E A'' (2) + 65 44 0.6496447863 17.6777333546 E A' (1) + 66 119 0.6496447863 17.6777333547 E A'' (2) + 67 45 0.6749308678 18.3658026135 A1 A' (1) + 68 120 0.7208534144 19.6154186354 E A'' (2) + 69 46 0.7208534144 19.6154186354 E A' (1) + 70 121 0.7719427186 21.0056292792 A2 A'' (2) + 71 47 0.7800728900 21.2268624893 A1 A' (1) + 72 122 0.7961617040 21.6646613770 E A'' (2) + 73 48 0.7961617040 21.6646613770 E A' (1) + 74 49 0.8289397924 22.5565985062 A1 A' (1) + 75 123 0.8689348810 23.6449201976 E A'' (2) + 76 50 0.8689348810 23.6449201976 E A' (1) + 77 51 0.9101832284 24.7673447920 A1 A' (1) + 78 52 0.9233563996 25.1258050033 E A' (1) + 79 124 0.9233563996 25.1258050034 E A'' (2) + 80 53 0.9918984607 26.9909293069 A1 A' (1) + 81 54 1.0195533080 27.7434559606 E A' (1) + 82 125 1.0195533080 27.7434559607 E A'' (2) + 83 55 1.0199321446 27.7537646276 A1 A' (1) + 84 56 1.1775742276 32.0434237902 A1 A' (1) + 85 57 1.2288788601 33.4394938144 E A' (1) + 86 126 1.2288788601 33.4394938145 E A'' (2) + 87 127 1.2446258721 33.8679917957 E A'' (2) + 88 58 1.2446258721 33.8679917957 E A' (1) + 89 128 1.2817248039 34.8775050527 E A'' (2) + 90 59 1.2817248039 34.8775050527 E A' (1) + 91 129 1.2881524266 35.0524095584 A2 A'' (2) + 92 60 1.2891959466 35.0808051801 A1 A' (1) + 93 61 1.2963769683 35.2762107148 E A' (1) + 94 130 1.2963769683 35.2762107150 E A'' (2) + 95 131 1.3183489034 35.8740974652 A2 A'' (2) + 96 62 1.3276895408 36.1282691317 A1 A' (1) + 97 132 1.3545435998 36.8590052268 E A'' (2) + 98 63 1.3545435998 36.8590052269 E A' (1) + 99 133 1.4072707432 38.2937837417 E A'' (2) + 100 64 1.4072707432 38.2937837417 E A' (1) + 101 65 1.4343786039 39.0314261322 E A' (1) + 102 134 1.4343786039 39.0314261322 E A'' (2) + 103 135 1.4459575790 39.3465060610 A2 A'' (2) + 104 66 1.4811301025 40.3035990849 E A' (1) + 105 136 1.4811301025 40.3035990853 E A'' (2) + 106 67 1.5443328270 42.0234326538 A1 A' (1) + 107 68 1.5649376925 42.5841195485 E A' (1) + 108 137 1.5649376925 42.5841195490 E A'' (2) + 109 69 1.5750967310 42.8605610405 A1 A' (1) + 110 138 1.6909456365 46.0129700229 E A'' (2) + 111 70 1.6909456365 46.0129700230 E A' (1) + 112 71 1.7089955821 46.5041340145 A1 A' (1) + 113 72 1.7860175573 48.6000085097 E A' (1) + 114 139 1.7860175573 48.6000085098 E A'' (2) + 115 73 1.8094852686 49.2385973993 A1 A' (1) + 116 74 2.1029469217 57.2240949567 A1 A' (1) + 117 75 2.1074083765 57.3454973143 E A' (1) + 118 140 2.1074083765 57.3454973143 E A'' (2) + 119 76 2.1227652195 57.7633782558 A1 A' (1) + 120 77 2.1858755538 59.4806977601 E A' (1) + 121 141 2.1858755538 59.4806977601 E A'' (2) + 122 78 2.3127367058 62.9327652045 A1 A' (1) + 123 79 2.3970329474 65.2265825539 E A' (1) + 124 142 2.3970329474 65.2265825540 E A'' (2) + 125 80 2.8461695886 77.4482118973 A1 A' (1) + 126 143 2.9347105903 79.8575350412 A2 A'' (2) + 127 81 2.9357780079 79.8865809492 E A' (1) + 128 144 2.9357780079 79.8865809492 E A'' (2) + 129 82 2.9385015886 79.9606933502 E A' (1) + 130 145 2.9385015886 79.9606933502 E A'' (2) + 131 146 2.9393481524 79.9837295199 E A'' (2) + 132 83 2.9393481524 79.9837295199 E A' (1) + 133 84 2.9526387743 80.3453857305 A1 A' (1) + 134 85 3.0598514296 83.2627903973 A1 A' (1) + 135 147 3.0634703756 83.3612669262 E A'' (2) + 136 86 3.0634703756 83.3612669262 E A' (1) + 137 148 3.2319755248 87.9465251455 A2 A'' (2) + 138 149 3.2952060344 89.6671147837 E A'' (2) + 139 87 3.2952060344 89.6671147837 E A' (1) + 140 88 3.4798815422 94.6923908311 E A' (1) + 141 150 3.4798815422 94.6923908311 E A'' (2) + 142 89 3.4844893309 94.8177751358 A1 A' (1) + 143 151 3.5599601137 96.8714395429 E A'' (2) + 144 90 3.5599601137 96.8714395429 E A' (1) + 145 152 3.7352961447 101.6425755049 E A'' (2) + 146 91 3.7352961447 101.6425755049 E A' (1) + 147 92 3.8272640313 104.1451489277 A1 A' (1) + 148 93 3.8453404622 104.6370336196 E A' (1) + 149 153 3.8453404622 104.6370336196 E A'' (2) + 150 94 3.8467260678 104.6747378663 A1 A' (1) + 151 154 3.9332373309 107.0288290135 A2 A'' (2) + 152 155 4.1587567100 113.1655233040 E A'' (2) + 153 95 4.1587567100 113.1655233040 E A' (1) + 154 96 4.2887341605 116.7023895408 A1 A' (1) + 155 97 4.4942184626 122.2939016703 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 75.10/ 10.62 seconds. +--executable xvscf finished with status 0 in 10.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11922354 AO integrals were read. + 7477350 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7649204 AO integrals were read. + 5301303 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14787388 AO integrals were read. + 10289481 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061533 1 70 2.1029469 1 + 2 -1.5034868 1 71 2.1074084 1 + 3 -1.5034841 1 72 2.1227652 1 + 4 -0.8385247 1 73 2.1858756 1 + 5 -0.8063869 1 74 2.3127367 1 + 6 -0.8028751 1 75 2.3970329 1 + 7 -0.7029684 1 76 2.8461696 1 + 8 -0.6550173 1 77 2.9357780 1 + 9 -0.6410889 1 78 2.9385016 1 + 10 -0.6359290 1 79 2.9393482 1 + 11 -0.6297093 1 80 2.9526388 1 + 12 -0.6159699 1 81 3.0598514 1 + 13 -0.5995369 1 82 3.0634704 1 + 14 -0.4907287 1 83 3.2952060 1 + 15 -0.3328277 1 84 3.4798815 1 + 16 -1.5034841 2 85 3.4844893 1 + 17 -0.8063869 2 86 3.5599601 1 + 18 -0.6550173 2 87 3.7352961 1 + 19 -0.6410889 2 88 3.8272640 1 + 20 -0.6316086 2 89 3.8453405 1 + 21 -0.6297093 2 90 3.8467261 1 + 22 -0.6159699 2 91 4.1587567 1 + 23 -0.4907287 2 92 4.2887342 1 + 24 -0.3328277 2 93 4.4942185 1 + 25 0.0242886 1 94 0.1084203 2 + 26 0.0881648 1 95 0.1142995 2 + 27 0.1084203 1 96 0.1377217 2 + 28 0.1142995 1 97 0.1542333 2 + 29 0.1324472 1 98 0.1932770 2 + 30 0.1542333 1 99 0.3652091 2 + 31 0.1932770 1 100 0.3909731 2 + 32 0.2547688 1 101 0.5381585 2 + 33 0.3019158 1 102 0.6496448 2 + 34 0.3652091 1 103 0.7208534 2 + 35 0.3909731 1 104 0.7719427 2 + 36 0.3947120 1 105 0.7961617 2 + 37 0.5187041 1 106 0.8689349 2 + 38 0.5369341 1 107 0.9233564 2 + 39 0.5381585 1 108 1.0195533 2 + 40 0.6496448 1 109 1.2288789 2 + 41 0.6749309 1 110 1.2446259 2 + 42 0.7208534 1 111 1.2817248 2 + 43 0.7800729 1 112 1.2881524 2 + 44 0.7961617 1 113 1.2963770 2 + 45 0.8289398 1 114 1.3183489 2 + 46 0.8689349 1 115 1.3545436 2 + 47 0.9101832 1 116 1.4072707 2 + 48 0.9233564 1 117 1.4343786 2 + 49 0.9918985 1 118 1.4459576 2 + 50 1.0195533 1 119 1.4811301 2 + 51 1.0199321 1 120 1.5649377 2 + 52 1.1775742 1 121 1.6909456 2 + 53 1.2288789 1 122 1.7860176 2 + 54 1.2446259 1 123 2.1074084 2 + 55 1.2817248 1 124 2.1858756 2 + 56 1.2891959 1 125 2.3970329 2 + 57 1.2963770 1 126 2.9347106 2 + 58 1.3276895 1 127 2.9357780 2 + 59 1.3545436 1 128 2.9385016 2 + 60 1.4072707 1 129 2.9393482 2 + 61 1.4343786 1 130 3.0634704 2 + 62 1.4811301 1 131 3.2319755 2 + 63 1.5443328 1 132 3.2952060 2 + 64 1.5649377 1 133 3.4798815 2 + 65 1.5750967 1 134 3.5599601 2 + 66 1.6909456 1 135 3.7352961 2 + 67 1.7089956 1 136 3.8453405 2 + 68 1.7860176 1 137 3.9332373 2 + 69 1.8094853 1 138 4.1587567 2 +------------------------------------------------------------------------ + -1.5061532624363476 -1.5034868228937668 -1.5034841289766125 -0.83852468216598597 -0.80638692138321366 -0.80287506032641220 -0.70296841530258392 -0.65501725574806768 -0.64108885405127758 -0.63592898640916551 -0.62970933753740177 -0.61596988590730373 -0.59953689593261461 -0.49072872274334389 -0.33282770618931051 -1.5034841289763683 -0.80638692138298695 -0.65501725574788838 -0.64108885405150373 -0.63160860871303581 -0.62970933753723568 -0.61596988590714696 -0.49072872274298318 -0.33282770619083463 2.4288550915696906E-002 8.8164754906486315E-002 0.10842029310488788 0.11429946668303155 0.13244719976840805 0.15423327530332917 0.19327697595834645 0.25476882606009793 0.30191582590993982 0.36520910576580062 0.39097310394371065 0.39471195174877616 0.51870407364000237 0.53693412407179630 0.53815853582521889 0.64964478632985345 0.67493086784890888 0.72085341443635487 0.78007288998418978 0.79616170403913067 0.82893979238859106 0.86893488104114602 0.91018322839105836 0.92335639955941673 0.99189846066049348 1.0195533079936336 1.0199321445583120 1.1775742276381682 1.2288788601006702 1.2446258721156338 1.2817248039167806 1.2891959465792995 1.2963769682816482 1.3276895408302147 1.3545435998273008 1.4072707432316649 1.4343786039263688 1.4811301025183619 1.5443328270420404 1.5649376925270491 1.5750967310417125 1.6909456364854463 1.7089955821378187 1.7860175572582768 1.8094852685566329 2.1029469217190595 2.1074083765355955 2.1227652194924893 2.1858755538343737 2.3127367057895034 2.3970329473926792 2.8461695886176512 2.9357780078619595 2.9385015886477768 2.9393481523575251 2.9526387743481184 3.0598514295792953 3.0634703756459229 3.2952060343888037 3.4798815421886422 3.4844893308793292 3.5599601137111008 3.7352961446599990 3.8272640312630153 3.8453404621678775 3.8467260678224622 4.1587567100319651 4.2887341604556877 4.4942184626424693 0.10842029310613138 0.11429946668431756 0.13772171994083979 0.15423327530252695 0.19327697595892510 0.36520910577117843 0.39097310395011287 0.53815853585953766 0.64964478633279510 0.72085341443492834 0.77194271861876884 0.79616170403803332 0.86893488103779637 0.92335639956645355 1.0195533079980910 1.2288788601054641 1.2446258721140830 1.2817248039167253 1.2881524266190012 1.2963769682864179 1.3183489033946971 1.3545435998230388 1.4072707432316105 1.4343786039273336 1.4459575789521117 1.4811301025333403 1.5649376925473415 1.6909456364843864 1.7860175572615975 2.1074083765367329 2.1858755538344545 2.3970329473967005 2.9347105903195017 2.9357780078620008 2.9385015886478163 2.9393481523573235 3.0634703756426478 3.2319755248286253 3.2952060343887939 3.4798815421893394 3.5599601137096313 3.7352961446596420 3.8453404621680507 3.9332373308686739 4.1587567100308629 + @CHECKOUT-I, Total execution time (CPU/WALL): 158.11/ 21.95 seconds. +--executable xvtran finished with status 0 in 21.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774660 + PPPH 8991718 + PPHH 1877916 + PHPH 988411 + PHHH 412555 + HHHH 22874 + + TOTAL 23068134 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225113590574 a.u. + E2(AA) = -0.273575353707 a.u. + E2(AB) = -1.215174110271 a.u. + E2(TOT) = -1.762324817685 a.u. + Total MP2 energy = -1714.987438408258 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07774 [ 24 24 97 97]-0.07774 [ 24 15 97 30]-0.05446 +[ 15 24 30 97]-0.05446 [ 23 15 94 30] 0.04259 [ 15 23 30 94] 0.04259 +[ 24 14 97 27] 0.04259 [ 14 24 27 97] 0.04259 [ 24 24 97 95]-0.04253 +[ 24 24 95 97]-0.04253 [ 15 15 30 28]-0.04253 [ 15 15 28 30]-0.04253 +[ 23 24 94 97] 0.03934 [ 24 23 97 94] 0.03934 [ 15 14 30 27] 0.03934 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865652168. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.19/ 3.02 seconds. +--executable xintprc finished with status 0 in 3.06 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762324817685 a.u. + The total correlation energy is -1.417186510602 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.99065946E-01. + Largest element of DIIS residual : 0.99065946E-01. + The total correlation energy is -1.726291160489 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.86442944E-01. + Largest element of DIIS residual : 0.20308680E-01. + The total correlation energy is -1.600108744793 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.37168514E-01. + Largest element of DIIS residual : 0.17803525E-01. + The total correlation energy is -1.604404452499 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10851802E-01. + Largest element of DIIS residual : 0.75462428E-02. + The total correlation energy is -1.623625530788 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38687450E-02. + Largest element of DIIS residual : 0.35874453E-02. + The total correlation energy is -1.624775167629 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36587500E-02. + Largest element of DIIS residual : 0.25922298E-02. + The total correlation energy is -1.625774724371 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13169468E-02. + Largest element of DIIS residual : 0.85929375E-03. + The total correlation energy is -1.627649851763 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.80228619E-03. + Largest element of DIIS residual : -0.39869309E-03. + The total correlation energy is -1.627144582311 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27650271E-03. + Largest element of DIIS residual : -0.17327921E-03. + The total correlation energy is -1.627068666233 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18450560E-03. + Largest element of DIIS residual : 0.11355303E-03. + The total correlation energy is -1.627243092658 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81800737E-04. + Largest element of DIIS residual : 0.77653400E-04. + The total correlation energy is -1.627138076431 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51762905E-04. + Largest element of DIIS residual : 0.32773272E-04. + The total correlation energy is -1.627185511088 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27639605E-04. + Largest element of DIIS residual : -0.21858738E-04. + The total correlation energy is -1.627201578950 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12573311E-04. + Largest element of DIIS residual : 0.11868012E-04. + The total correlation energy is -1.627188837000 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13549614E-04. + Largest element of DIIS residual : -0.72335528E-05. + The total correlation energy is -1.627189572195 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.80379063E-05. + Largest element of DIIS residual : 0.44859711E-05. + The total correlation energy is -1.627195095311 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44577134E-05. + Largest element of DIIS residual : 0.35682944E-05. + The total correlation energy is -1.627188622068 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22953853E-05. + Largest element of DIIS residual : -0.20083854E-05. + The total correlation energy is -1.627191370010 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19836164E-05. + Largest element of DIIS residual : -0.17492757E-05. + The total correlation energy is -1.627190696581 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.95592158E-06. + Largest element of DIIS residual : -0.91997610E-06. + The total correlation energy is -1.627189873862 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95504546E-06. + Largest element of DIIS residual : -0.59866979E-06. + The total correlation energy is -1.627189638878 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37517645E-06. + Largest element of DIIS residual : -0.32372621E-06. + The total correlation energy is -1.627189833498 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21873428E-06. + Largest element of DIIS residual : -0.14256365E-06. + The total correlation energy is -1.627189394325 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92837531E-07. + Largest element of DIIS residual : 0.15342191E-06. + The total correlation energy is -1.627189591075 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17415415E-06. + Largest element of DIIS residual : -0.77031209E-07. + The total correlation energy is -1.627189487173 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.52044336E-07. + Largest element of DIIS residual : 0.64888277E-07. + The total correlation energy is -1.627189454020 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.68646589E-07. + Largest element of DIIS residual : -0.34861500E-07. + The total correlation energy is -1.627189462346 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29685918E-07. + Largest element of DIIS residual : 0.29774510E-07. + The total correlation energy is -1.627189487413 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19840257E-07. + Largest element of DIIS residual : 0.17355201E-07. + The total correlation energy is -1.627189468708 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16504552E-07. + Largest element of DIIS residual : 0.18710386E-07. + The total correlation energy is -1.627189488659 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.79606011E-08. + Largest element of DIIS residual : 0.72218398E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627189484270 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11177 [ 14 27 ] 0.11177 [ 13 33 ] 0.08168 +[ 13 25 ] 0.07022 [ 13 32 ]-0.06634 [ 14 28 ]-0.06598 +[ 23 95 ]-0.06598 [ 10 32 ] 0.05058 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04838 [ 8 27 ]-0.04838 [ 13 36 ] 0.04602 +[ 8 28 ] 0.04505 [ 18 95 ] 0.04505 [ 10 33 ]-0.04413 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3074682674. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05814 [ 24 24 97 97]-0.05814 [ 23 23 94 94]-0.03399 +[ 14 14 27 27]-0.03399 [ 24 24 97 95]-0.03007 [ 24 24 95 97]-0.03007 +[ 15 15 30 28]-0.03007 [ 15 15 28 30]-0.03007 [ 23 15 94 30] 0.02905 +[ 15 23 30 94] 0.02905 [ 24 14 97 27] 0.02905 [ 14 24 27 97] 0.02905 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02828 [ 15 24 30 97]-0.02828 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805745126. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762324817685 -1714.987438408258 DIIS + 1 -1.417186510602 -1714.642300101175 DIIS + 2 -1.726291160489 -1714.951404751062 DIIS + 3 -1.600108744793 -1714.825222335366 DIIS + 4 -1.604404452499 -1714.829518043073 DIIS + 5 -1.623625530788 -1714.848739121362 DIIS + 6 -1.624775167629 -1714.849888758202 DIIS + 7 -1.625774724371 -1714.850888314945 DIIS + 8 -1.627649851763 -1714.852763442337 DIIS + 9 -1.627144582311 -1714.852258172884 DIIS + 10 -1.627068666233 -1714.852182256806 DIIS + 11 -1.627243092658 -1714.852356683232 DIIS + 12 -1.627138076431 -1714.852251667005 DIIS + 13 -1.627185511088 -1714.852299101661 DIIS + 14 -1.627201578950 -1714.852315169524 DIIS + 15 -1.627188837000 -1714.852302427574 DIIS + 16 -1.627189572195 -1714.852303162769 DIIS + 17 -1.627195095311 -1714.852308685885 DIIS + 18 -1.627188622068 -1714.852302212641 DIIS + 19 -1.627191370010 -1714.852304960584 DIIS + 20 -1.627190696581 -1714.852304287155 DIIS + 21 -1.627189873862 -1714.852303464436 DIIS + 22 -1.627189638878 -1714.852303229452 DIIS + 23 -1.627189833498 -1714.852303424072 DIIS + 24 -1.627189394325 -1714.852302984899 DIIS + 25 -1.627189591075 -1714.852303181648 DIIS + 26 -1.627189487173 -1714.852303077746 DIIS + 27 -1.627189454020 -1714.852303044594 DIIS + 28 -1.627189462346 -1714.852303052920 DIIS + 29 -1.627189487413 -1714.852303077987 DIIS + 30 -1.627189468708 -1714.852303059282 DIIS + 31 -1.627189484270 -1714.852303074844 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852303074844 + E(CCSD + T(CCSD)) = -1714.982828155412 + E(CCSD(T)) = -1714.949092156104 + @CHECKOUT-I, Total execution time (CPU/WALL): 31982.41/ 1026.44 seconds. +--executable xvcc finished with status 0 in 1026.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.63336059E-01. + Largest element of DIIS residual : -0.63336059E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.58313613E-01. + Largest element of DIIS residual : -0.73880131E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71944108E-02. + Largest element of DIIS residual : 0.23973479E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17174232E-02. + Largest element of DIIS residual : -0.18018627E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.70517522E-03. + Largest element of DIIS residual : 0.57823924E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.46758586E-03. + Largest element of DIIS residual : -0.43524171E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20154876E-03. + Largest element of DIIS residual : -0.15443912E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89785754E-04. + Largest element of DIIS residual : 0.80863405E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51362490E-04. + Largest element of DIIS residual : -0.50315560E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27049199E-04. + Largest element of DIIS residual : 0.26728638E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19405832E-04. + Largest element of DIIS residual : -0.14714520E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76175206E-05. + Largest element of DIIS residual : -0.43380897E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59203617E-05. + Largest element of DIIS residual : -0.44885262E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30223993E-05. + Largest element of DIIS residual : -0.37482599E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18243020E-05. + Largest element of DIIS residual : -0.14211326E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14007387E-05. + Largest element of DIIS residual : -0.94979300E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54427300E-06. + Largest element of DIIS residual : -0.38017054E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.34037309E-06. + Largest element of DIIS residual : -0.30716579E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21085625E-06. + Largest element of DIIS residual : -0.15268461E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19003701E-06. + Largest element of DIIS residual : 0.15146762E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.53432709E-07. + Largest element of DIIS residual : -0.47313374E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31960175E-07. + Largest element of DIIS residual : 0.17551813E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16873990E-07. + Largest element of DIIS residual : -0.14585634E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88997804E-08. + Largest element of DIIS residual : -0.87290073E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1932.66/ 66.76 seconds. +--executable xlambda finished with status 0 in 66.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.17 seconds. +--executable xprepfc2f finished with status 0 in 0.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225113590573528 0.0000000000D+00 + + + calling reload -8865334063006 -8865334063161 -8865334032517 -8865334008492 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000725 + E(SCF)= -1713.225113590573528 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597244950 -7111.9596685506 A1 A' (1) + 2 2 -31.9276035623 -868.7942615777 A1 A' (1) + 3 3 -27.4137840021 -745.9669869269 A1 A' (1) + 4 98 -27.4038593695 -745.6969239426 E A'' (2) + 5 4 -27.4038593695 -745.6969239426 E A' (1) + 6 5 -20.6692130267 -562.4378802470 A1 A' (1) + 7 6 -20.6659058843 -562.3478883252 A' (1) + 8 99 -20.6659058843 -562.3478883252 A'' (2) + 9 7 -20.6659055025 -562.3478779358 A' (1) + 10 8 -11.3957233612 -310.0933975010 A1 A' (1) + 11 9 -11.3952385796 -310.0802059244 A' (1) + 12 100 -11.3952385796 -310.0802059244 A'' (2) + 13 10 -11.3952383301 -310.0801991344 A' (1) + 14 11 -4.1164848710 -112.0152480861 A1 A' (1) + 15 12 -2.7058163231 -73.6290053778 A1 A' (1) + 16 13 -2.6939482412 -73.3060584522 E A' (1) + 17 101 -2.6939482412 -73.3060584522 E A'' (2) + 18 14 -1.5061532624 -40.9845138833 A1 A' (1) + 19 15 -1.5034868229 -40.9119563746 A' (1) + 20 16 -1.5034841290 -40.9118830694 A' (1) + 21 102 -1.5034841290 -40.9118830694 A'' (2) + 22 17 -0.8385246822 -22.8174166168 A1 A' (1) + 23 18 -0.8063869214 -21.9429036865 E A' (1) + 24 103 -0.8063869214 -21.9429036865 E A'' (2) + 25 19 -0.8028750603 -21.8473410888 A1 A' (1) + 26 20 -0.7029684153 -19.1287430669 A1 A' (1) + 27 21 -0.6550172557 -17.8239256798 E A' (1) + 28 104 -0.6550172557 -17.8239256798 E A'' (2) + 29 105 -0.6410888541 -17.4449146011 E A'' (2) + 30 22 -0.6410888541 -17.4449146011 E A' (1) + 31 23 -0.6359289864 -17.3045074644 A1 A' (1) + 32 106 -0.6316086087 -17.1869440104 A2 A'' (2) + 33 24 -0.6297093375 -17.1352622143 E A' (1) + 34 107 -0.6297093375 -17.1352622143 E A'' (2) + 35 25 -0.6159698859 -16.7613927283 E A' (1) + 36 108 -0.6159698859 -16.7613927283 E A'' (2) + 37 26 -0.5995368959 -16.3142283377 A1 A' (1) + 38 27 -0.4907287227 -13.3534074200 E A' (1) + 39 109 -0.4907287227 -13.3534074200 E A'' (2) + 40 110 -0.3328277062 -9.0567023193 E A'' (2) + 41 28 -0.3328277062 -9.0567023193 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242885509 0.6609250712 A1 A' (1) + 43 30 0.0881647549 2.3990849481 A1 A' (1) + 44 31 0.1084202931 2.9502661640 E A' (1) + 45 111 0.1084202931 2.9502661641 E A'' (2) + 46 32 0.1142994667 3.1102466103 E A' (1) + 47 112 0.1142994667 3.1102466104 E A'' (2) + 48 33 0.1324471998 3.6040715332 A1 A' (1) + 49 113 0.1377217199 3.7475985238 A2 A'' (2) + 50 114 0.1542332753 4.1969007873 E A'' (2) + 51 34 0.1542332753 4.1969007873 E A' (1) + 52 35 0.1932769760 5.2593338952 E A' (1) + 53 115 0.1932769760 5.2593338952 E A'' (2) + 54 36 0.2547688261 6.9326122043 A1 A' (1) + 55 37 0.3019158259 8.2155472934 A1 A' (1) + 56 38 0.3652091058 9.9378449982 E A' (1) + 57 116 0.3652091058 9.9378449983 E A'' (2) + 58 39 0.3909731039 10.6389190305 E A' (1) + 59 117 0.3909731040 10.6389190307 E A'' (2) + 60 40 0.3947119517 10.7406582516 A1 A' (1) + 61 41 0.5187040736 14.1146554190 A1 A' (1) + 62 42 0.5369341241 14.6107203107 A1 A' (1) + 63 43 0.5381585358 14.6440382483 E A' (1) + 64 118 0.5381585359 14.6440382493 E A'' (2) + 65 44 0.6496447863 17.6777333546 E A' (1) + 66 119 0.6496447863 17.6777333547 E A'' (2) + 67 45 0.6749308678 18.3658026135 A1 A' (1) + 68 120 0.7208534144 19.6154186354 E A'' (2) + 69 46 0.7208534144 19.6154186354 E A' (1) + 70 121 0.7719427186 21.0056292792 A2 A'' (2) + 71 47 0.7800728900 21.2268624893 A1 A' (1) + 72 122 0.7961617040 21.6646613770 E A'' (2) + 73 48 0.7961617040 21.6646613770 E A' (1) + 74 49 0.8289397924 22.5565985062 A1 A' (1) + 75 123 0.8689348810 23.6449201976 E A'' (2) + 76 50 0.8689348810 23.6449201976 E A' (1) + 77 51 0.9101832284 24.7673447920 A1 A' (1) + 78 52 0.9233563996 25.1258050033 E A' (1) + 79 124 0.9233563996 25.1258050034 E A'' (2) + 80 53 0.9918984607 26.9909293069 A1 A' (1) + 81 54 1.0195533080 27.7434559606 E A' (1) + 82 125 1.0195533080 27.7434559607 E A'' (2) + 83 55 1.0199321446 27.7537646276 A1 A' (1) + 84 56 1.1775742276 32.0434237902 A1 A' (1) + 85 57 1.2288788601 33.4394938144 E A' (1) + 86 126 1.2288788601 33.4394938145 E A'' (2) + 87 127 1.2446258721 33.8679917957 E A'' (2) + 88 58 1.2446258721 33.8679917957 E A' (1) + 89 128 1.2817248039 34.8775050527 E A'' (2) + 90 59 1.2817248039 34.8775050527 E A' (1) + 91 129 1.2881524266 35.0524095584 A2 A'' (2) + 92 60 1.2891959466 35.0808051801 A1 A' (1) + 93 61 1.2963769683 35.2762107148 E A' (1) + 94 130 1.2963769683 35.2762107150 E A'' (2) + 95 131 1.3183489034 35.8740974652 A2 A'' (2) + 96 62 1.3276895408 36.1282691317 A1 A' (1) + 97 132 1.3545435998 36.8590052268 E A'' (2) + 98 63 1.3545435998 36.8590052269 E A' (1) + 99 133 1.4072707432 38.2937837417 E A'' (2) + 100 64 1.4072707432 38.2937837417 E A' (1) + 101 65 1.4343786039 39.0314261322 E A' (1) + 102 134 1.4343786039 39.0314261322 E A'' (2) + 103 135 1.4459575790 39.3465060610 A2 A'' (2) + 104 66 1.4811301025 40.3035990849 E A' (1) + 105 136 1.4811301025 40.3035990853 E A'' (2) + 106 67 1.5443328270 42.0234326538 A1 A' (1) + 107 68 1.5649376925 42.5841195485 E A' (1) + 108 137 1.5649376925 42.5841195490 E A'' (2) + 109 69 1.5750967310 42.8605610405 A1 A' (1) + 110 138 1.6909456365 46.0129700229 E A'' (2) + 111 70 1.6909456365 46.0129700230 E A' (1) + 112 71 1.7089955821 46.5041340145 A1 A' (1) + 113 72 1.7860175573 48.6000085097 E A' (1) + 114 139 1.7860175573 48.6000085098 E A'' (2) + 115 73 1.8094852686 49.2385973993 A1 A' (1) + 116 74 2.1029469217 57.2240949567 A1 A' (1) + 117 75 2.1074083765 57.3454973143 E A' (1) + 118 140 2.1074083765 57.3454973143 E A'' (2) + 119 76 2.1227652195 57.7633782558 A1 A' (1) + 120 77 2.1858755538 59.4806977601 E A' (1) + 121 141 2.1858755538 59.4806977601 E A'' (2) + 122 78 2.3127367058 62.9327652045 A1 A' (1) + 123 79 2.3970329474 65.2265825539 E A' (1) + 124 142 2.3970329474 65.2265825540 E A'' (2) + 125 80 2.8461695886 77.4482118973 A1 A' (1) + 126 143 2.9347105903 79.8575350412 A2 A'' (2) + 127 81 2.9357780079 79.8865809492 E A' (1) + 128 144 2.9357780079 79.8865809492 E A'' (2) + 129 82 2.9385015886 79.9606933502 E A' (1) + 130 145 2.9385015886 79.9606933502 E A'' (2) + 131 146 2.9393481524 79.9837295199 E A'' (2) + 132 83 2.9393481524 79.9837295199 E A' (1) + 133 84 2.9526387743 80.3453857305 A1 A' (1) + 134 85 3.0598514296 83.2627903973 A1 A' (1) + 135 147 3.0634703756 83.3612669262 E A'' (2) + 136 86 3.0634703756 83.3612669262 E A' (1) + 137 148 3.2319755248 87.9465251455 A2 A'' (2) + 138 149 3.2952060344 89.6671147837 E A'' (2) + 139 87 3.2952060344 89.6671147837 E A' (1) + 140 88 3.4798815422 94.6923908311 E A' (1) + 141 150 3.4798815422 94.6923908311 E A'' (2) + 142 89 3.4844893309 94.8177751358 A1 A' (1) + 143 151 3.5599601137 96.8714395429 E A'' (2) + 144 90 3.5599601137 96.8714395429 E A' (1) + 145 152 3.7352961447 101.6425755049 E A'' (2) + 146 91 3.7352961447 101.6425755049 E A' (1) + 147 92 3.8272640313 104.1451489277 A1 A' (1) + 148 93 3.8453404622 104.6370336196 E A' (1) + 149 153 3.8453404622 104.6370336196 E A'' (2) + 150 94 3.8467260678 104.6747378663 A1 A' (1) + 151 154 3.9332373309 107.0288290135 A2 A'' (2) + 152 155 4.1587567100 113.1655233040 E A'' (2) + 153 95 4.1587567100 113.1655233040 E A' (1) + 154 96 4.2887341605 116.7023895408 A1 A' (1) + 155 97 4.4942184626 122.2939016703 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 9.03/ 0.96 seconds. +--executable xvscf finished with status 0 in 0.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11922354 AO integrals were read. + 12751800 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7649204 AO integrals were read. + 8129919 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14787388 AO integrals were read. + 15822930 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597245 1 79 1.4811301 1 + 2 -31.9276036 1 80 1.5443328 1 + 3 -27.4137840 1 81 1.5649377 1 + 4 -27.4038594 1 82 1.5750967 1 + 5 -20.6692130 1 83 1.6909456 1 + 6 -20.6659059 1 84 1.7089956 1 + 7 -20.6659055 1 85 1.7860176 1 + 8 -11.3957234 1 86 1.8094853 1 + 9 -11.3952386 1 87 2.1029469 1 + 10 -11.3952383 1 88 2.1074084 1 + 11 -4.1164849 1 89 2.1227652 1 + 12 -2.7058163 1 90 2.1858756 1 + 13 -2.6939482 1 91 2.3127367 1 + 14 -1.5061533 1 92 2.3970329 1 + 15 -1.5034868 1 93 2.8461696 1 + 16 -1.5034841 1 94 2.9357780 1 + 17 -0.8385247 1 95 2.9385016 1 + 18 -0.8063869 1 96 2.9393482 1 + 19 -0.8028751 1 97 2.9526388 1 + 20 -0.7029684 1 98 3.0598514 1 + 21 -0.6550173 1 99 3.0634704 1 + 22 -0.6410889 1 100 3.2952060 1 + 23 -0.6359290 1 101 3.4798815 1 + 24 -0.6297093 1 102 3.4844893 1 + 25 -0.6159699 1 103 3.5599601 1 + 26 -0.5995369 1 104 3.7352961 1 + 27 -0.4907287 1 105 3.8272640 1 + 28 -0.3328277 1 106 3.8453405 1 + 29 -27.4038594 2 107 3.8467261 1 + 30 -20.6659059 2 108 4.1587567 1 + 31 -11.3952386 2 109 4.2887342 1 + 32 -2.6939482 2 110 4.4942185 1 + 33 -1.5034841 2 111 0.1084203 2 + 34 -0.8063869 2 112 0.1142995 2 + 35 -0.6550173 2 113 0.1377217 2 + 36 -0.6410889 2 114 0.1542333 2 + 37 -0.6316086 2 115 0.1932770 2 + 38 -0.6297093 2 116 0.3652091 2 + 39 -0.6159699 2 117 0.3909731 2 + 40 -0.4907287 2 118 0.5381585 2 + 41 -0.3328277 2 119 0.6496448 2 + 42 0.0242886 1 120 0.7208534 2 + 43 0.0881648 1 121 0.7719427 2 + 44 0.1084203 1 122 0.7961617 2 + 45 0.1142995 1 123 0.8689349 2 + 46 0.1324472 1 124 0.9233564 2 + 47 0.1542333 1 125 1.0195533 2 + 48 0.1932770 1 126 1.2288789 2 + 49 0.2547688 1 127 1.2446259 2 + 50 0.3019158 1 128 1.2817248 2 + 51 0.3652091 1 129 1.2881524 2 + 52 0.3909731 1 130 1.2963770 2 + 53 0.3947120 1 131 1.3183489 2 + 54 0.5187041 1 132 1.3545436 2 + 55 0.5369341 1 133 1.4072707 2 + 56 0.5381585 1 134 1.4343786 2 + 57 0.6496448 1 135 1.4459576 2 + 58 0.6749309 1 136 1.4811301 2 + 59 0.7208534 1 137 1.5649377 2 + 60 0.7800729 1 138 1.6909456 2 + 61 0.7961617 1 139 1.7860176 2 + 62 0.8289398 1 140 2.1074084 2 + 63 0.8689349 1 141 2.1858756 2 + 64 0.9101832 1 142 2.3970329 2 + 65 0.9233564 1 143 2.9347106 2 + 66 0.9918985 1 144 2.9357780 2 + 67 1.0195533 1 145 2.9385016 2 + 68 1.0199321 1 146 2.9393482 2 + 69 1.1775742 1 147 3.0634704 2 + 70 1.2288789 1 148 3.2319755 2 + 71 1.2446259 1 149 3.2952060 2 + 72 1.2817248 1 150 3.4798815 2 + 73 1.2891959 1 151 3.5599601 2 + 74 1.2963770 1 152 3.7352961 2 + 75 1.3276895 1 153 3.8453405 2 + 76 1.3545436 1 154 3.9332373 2 + 77 1.4072707 1 155 4.1587567 2 + 78 1.4343786 1 +------------------------------------------------------------------------ + -261.35972449495659 -31.927603562326166 -27.413784002135479 -27.403859369478639 -20.669213026743556 -20.665905884271890 -20.665905502465566 -11.395723361163476 -11.395238579614437 -11.395238330086498 -4.1164848710373780 -2.7058163230991985 -2.6939482412431004 -1.5061532624363476 -1.5034868228937668 -1.5034841289766125 -0.83852468216598597 -0.80638692138321366 -0.80287506032641220 -0.70296841530258392 -0.65501725574806768 -0.64108885405127758 -0.63592898640916551 -0.62970933753740177 -0.61596988590730373 -0.59953689593261461 -0.49072872274334389 -0.33282770618931051 -27.403859369479456 -20.665905884271407 -11.395238579614126 -2.6939482412430671 -1.5034841289763683 -0.80638692138298695 -0.65501725574788838 -0.64108885405150373 -0.63160860871303581 -0.62970933753723568 -0.61596988590714696 -0.49072872274298318 -0.33282770619083463 2.4288550915696906E-002 8.8164754906486315E-002 0.10842029310488788 0.11429946668303155 0.13244719976840805 0.15423327530332917 0.19327697595834645 0.25476882606009793 0.30191582590993982 0.36520910576580062 0.39097310394371065 0.39471195174877616 0.51870407364000237 0.53693412407179630 0.53815853582521889 0.64964478632985345 0.67493086784890888 0.72085341443635487 0.78007288998418978 0.79616170403913067 0.82893979238859106 0.86893488104114602 0.91018322839105836 0.92335639955941673 0.99189846066049348 1.0195533079936336 1.0199321445583120 1.1775742276381682 1.2288788601006702 1.2446258721156338 1.2817248039167806 1.2891959465792995 1.2963769682816482 1.3276895408302147 1.3545435998273008 1.4072707432316649 1.4343786039263688 1.4811301025183619 1.5443328270420404 1.5649376925270491 1.5750967310417125 1.6909456364854463 1.7089955821378187 1.7860175572582768 1.8094852685566329 2.1029469217190595 2.1074083765355955 2.1227652194924893 2.1858755538343737 2.3127367057895034 2.3970329473926792 2.8461695886176512 2.9357780078619595 2.9385015886477768 2.9393481523575251 2.9526387743481184 3.0598514295792953 3.0634703756459229 3.2952060343888037 3.4798815421886422 3.4844893308793292 3.5599601137111008 3.7352961446599990 3.8272640312630153 3.8453404621678775 3.8467260678224622 4.1587567100319651 4.2887341604556877 4.4942184626424693 0.10842029310613138 0.11429946668431756 0.13772171994083979 0.15423327530252695 0.19327697595892510 0.36520910577117843 0.39097310395011287 0.53815853585953766 0.64964478633279510 0.72085341443492834 0.77194271861876884 0.79616170403803332 0.86893488103779637 0.92335639956645355 1.0195533079980910 1.2288788601054641 1.2446258721140830 1.2817248039167253 1.2881524266190012 1.2963769682864179 1.3183489033946971 1.3545435998230388 1.4072707432316105 1.4343786039273336 1.4459575789521117 1.4811301025333403 1.5649376925473415 1.6909456364843864 1.7860175572615975 2.1074083765367329 2.1858755538344545 2.3970329473967005 2.9347105903195017 2.9357780078620008 2.9385015886478163 2.9393481523573235 3.0634703756426478 3.2319755248286253 3.2952060343887939 3.4798815421893394 3.5599601137096313 3.7352961446596420 3.8453404621680507 3.9332373308686739 4.1587567100308629 + @CHECKOUT-I, Total execution time (CPU/WALL): 223.10/ 26.88 seconds. +--executable xvtran finished with status 0 in 26.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774660 + PPPH 15378257 + PPHH 5491490 + PHPH 2842328 + PHHH 2029155 + HHHH 188759 + + TOTAL 36704649 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.60/ 4.25 seconds. +--executable xintprc finished with status 0 in 4.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.53/ 2.65 seconds. +--executable xfillfc finished with status 0 in 2.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94256 1.94256 1.94189 1.94189 1.93979 1.93857 + 1.93857 1.93433 1.93318 1.93318 1.91659 1.90713 1.90713 1.87574 + 1.87574 0.12284 0.12284 0.10253 0.10253 0.08693 0.07810 0.07014 + 0.06761 0.06761 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01703 0.01703 0.01235 0.01210 0.01210 0.01171 0.01154 + 0.00934 0.00934 0.00930 0.00875 0.00875 0.00832 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00519 0.00519 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00197 0.00197 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 410.84/ 20.51 seconds. +--executable xdens finished with status 0 in 20.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.39/ 5.62 seconds. +--executable xanti finished with status 0 in 5.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.44/ 8.72 seconds. +--executable xbcktrn finished with status 0 in 8.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3711706607 + FE#1 y 0.0000000000 + C #2 x 1.3341865891 + C #2 y -0.0000000000 + C #3 x 0.0234412645 + C #3 y 1.4447465413 + C #3 z -2.5023744136 + C #4 x 0.0117206323 + C #4 y -1.4447465413 + O #5 x -1.6910808361 + O #5 y 0.0000000000 + O #6 x -0.0329588737 + O #6 y -1.7017842852 + O #6 z 2.9475768455 + O #7 x -0.0164794369 + O #7 y 1.7017842852 + + + FE#1 0.3711706607 0.0000000000 0.0000000000 + C #2 1.3341865891 -0.0000000000 0.0000000000 + C #3 1 0.0117206323 0.7223732706 -1.2511872068 + C #3 2 0.0117206323 0.7223732706 1.2511872068 + C #4 0.0117206323 -1.4447465413 0.0000000000 + O #5 -1.6910808361 0.0000000000 0.0000000000 + O #6 1 -0.0164794369 -0.8508921426 1.4737884228 + O #6 2 -0.0164794369 -0.8508921426 -1.4737884228 + O #7 -0.0164794369 1.7017842852 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.2530277566 + FE#1 y -0.0000000005 + C #2 x 4.9043848227 + C #2 y 0.0000000002 + C #3 x -8.7129162729 + C #3 y 2.5923447715 + C #3 z -4.4900728544 + C #4 x -4.3564581363 + C #4 y -2.5923447712 + O #5 x 57.6246929902 + O #5 y -0.0000000000 + O #6 x -4.8044504314 + O #6 y 54.9241834379 + O #6 z -95.1314762788 + O #7 x -2.4022252157 + O #7 y -54.9241834379 + + + FE#1 -42.2530277566 -0.0000000005 0.0000000000 + C #2 4.9043848227 0.0000000002 0.0000000000 + C #3 1 -4.3564581364 1.2961723858 -2.2450364272 + C #3 2 -4.3564581364 1.2961723858 2.2450364272 + C #4 -4.3564581363 -2.5923447712 0.0000000000 + O #5 57.6246929902 -0.0000000000 0.0000000000 + O #6 1 -2.4022252157 27.4620917190 -47.5657381394 + O #6 2 -2.4022252157 27.4620917190 47.5657381394 + O #7 -2.4022252157 -54.9241834379 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1070241177 + FE#1 y 0.0000000000 + C #2 x 0.7090674909 + C #2 y -0.0000000000 + C #3 x -0.0156414367 + C #3 y 0.7103353294 + C #3 z -1.2303368810 + C #4 x -0.0078207183 + C #4 y -0.7103353295 + O #5 x -0.7744786293 + O #5 y 0.0000000000 + O #6 x -0.0121005495 + O #6 y -0.7809576444 + O #6 z 1.3526583187 + O #7 x -0.0060502748 + O #7 y 0.7809576444 + + + FE#1 0.1070241177 0.0000000000 0.0000000000 + C #2 0.7090674909 -0.0000000000 0.0000000000 + C #3 1 -0.0078207183 0.3551676647 -0.6151684405 + C #3 2 -0.0078207183 0.3551676647 0.6151684405 + C #4 -0.0078207183 -0.7103353295 0.0000000000 + O #5 -0.7744786293 0.0000000000 0.0000000000 + O #6 1 -0.0060502748 -0.3904788222 0.6763291594 + O #6 2 -0.0060502748 -0.3904788222 -0.6763291594 + O #7 -0.0060502748 0.7809576444 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.86294830 -4.73514309 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.69 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.5268232201 + FE#1 y 0.0000000005 + C #2 x 1.9032051683 + C #2 y -0.0000000002 + C #3 x 3.6799813667 + C #3 y 2.5203841723 + C #3 z -4.3654334415 + C #4 x 1.8399906832 + C #4 y -2.5203841725 + O #5 x -33.4846697747 + O #5 y 0.0000000000 + O #6 x 2.3564462242 + O #6 y -31.7899432614 + O #6 z 55.0617968985 + O #7 x 1.1782231121 + O #7 y 31.7899432613 + + + FE#1 22.5268232201 0.0000000005 0.0000000000 + C #2 1.9032051683 -0.0000000002 0.0000000000 + C #3 1 1.8399906833 1.2601920861 -2.1827167207 + C #3 2 1.8399906833 1.2601920861 2.1827167207 + C #4 1.8399906832 -2.5203841725 0.0000000000 + O #5 -33.4846697747 0.0000000000 0.0000000000 + O #6 1 1.1782231121 -15.8949716307 27.5308984492 + O #6 2 1.1782231121 -15.8949716307 -27.5308984492 + O #7 1.1782231121 31.7899432613 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.51 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0003978713 + FE#1 y -0.0000000000 + C #2 x 0.0002089547 + C #2 y 0.0000000000 + C #3 x -0.0001127496 + C #3 y 0.0000890462 + C #3 z -0.0001542325 + C #4 x -0.0000563748 + C #4 y -0.0000890462 + O #5 x 0.0001378365 + O #5 y -0.0000000000 + O #6 x 0.0001468031 + O #6 y -0.0001082157 + O #6 z 0.0001874350 + O #7 x 0.0000734015 + O #7 y 0.0001082157 + + + FE#1 -0.0003978713 -0.0000000000 0.0000000000 + C #2 0.0002089547 0.0000000000 0.0000000000 + C #3 1 -0.0000563748 0.0000445231 -0.0000771163 + C #3 2 -0.0000563748 0.0000445231 0.0000771163 + C #4 -0.0000563748 -0.0000890462 0.0000000000 + O #5 0.0001378365 -0.0000000000 0.0000000000 + O #6 1 0.0000734015 -0.0000541078 0.0000937175 + O #6 2 0.0000734015 -0.0000541078 -0.0000937175 + O #7 0.0000734015 0.0001082157 0.0000000000 + + + Molecular gradient norm 0.602E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.44761241 -1.13771745 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 88.19/ 53.87 seconds. +--executable xvdint finished with status 0 in 53.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 10. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000397871271702 -0.000000000000020 0.000000000000000 + 0.000208954650991 0.000000000000057 0.000000000000000 + -0.000056374817304 0.000044523097691 -0.000077116267511 + -0.000056374817304 0.000044523097691 0.000077116267511 + -0.000056374817267 -0.000089046194727 0.000000000000000 + 0.000137836495003 -0.000000000000036 0.000000000000000 + 0.000073401525894 -0.000054107833314 0.000093717516357 + 0.000073401525894 -0.000054107833314 -0.000093717516357 + 0.000073401525864 0.000108215665838 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .46688E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.339063953872860 0.000208954650983 + [rFeCE] 3.493308121217637 0.000090826054328 + [aCAxC] 1.603203229163885 0.000140064217895 + [rFeCE] 3.493308121217637 0.000090826054328 + [aCAxC] 1.603203229163885 0.000140064217895 + [dC ] 2.094395102393197 0.000000000000000 + [rFeCE] 3.493308121217637 0.000090826054328 + [aCAxC] 1.603203229163885 0.000140064217895 + [dnC ] -2.094395102393197 -0.000000000000310 + [rFeOA] 5.531929741209297 0.000137836494995 + [aCAxC] 1.603203229163885 0.000140064217895 + [d0 ] 0.000000000000000 -0.000000000000030 + [rFeOE] 5.679691684230626 -0.000109335545395 + [aCAxO] 1.586229400399282 -0.000407363110286 + [d0 ] 0.000000000000000 -0.000000000000030 + [rFeOE] 5.679691684230626 -0.000109335545395 + [aCAxO] 1.586229400399282 -0.000407363110286 + [d0 ] 0.000000000000000 -0.000000000000030 + [rFeOE] 5.679691684230626 -0.000109335545395 + [aCAxO] 1.586229400399282 -0.000407363110286 + [d0 ] -0.000000000000000 -0.000000000000030 + 9 -1 0 **** + Hessian from cycle 9 read. + BFGS update using last two gradients and previous step. + Optimization cycle 10. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.217746 0.213095 -0.006689 -0.978394 0.055360 + rFeCE 0.213095 1.656301 -0.128692 0.025249 -0.705944 + aCAxC -0.006689 -0.128692 1.085695 -0.046053 0.117084 + rFeOA -0.978394 0.025249 -0.046053 1.150870 0.232308 + rFeOE 0.055360 -0.705944 0.117084 0.232308 1.583023 + aCAxO -0.033539 0.200764 -0.597967 -0.009909 -0.158875 + + aCAxO + rFeCA -0.033539 + rFeCE 0.200764 + aCAxC -0.597967 + rFeOA -0.009909 + rFeOE -0.158875 + aCAxO 0.667929 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.622721 0.216663 0.211919 0.102232 0.642509 + rFeCE -0.209842 -0.031133 0.664673 -0.197854 -0.279120 + aCAxC 0.195324 -0.533062 0.041415 -0.783214 0.183715 + rFeOA 0.642833 0.230407 0.230979 -0.061502 -0.616362 + rFeOE -0.210497 -0.111715 0.676477 0.250354 0.266435 + aCAxO 0.269239 -0.776122 -0.024750 0.520114 -0.156951 + + 6 + rFeCA 0.311604 + rFeCE 0.629407 + aCAxC -0.169715 + rFeOA -0.310873 + rFeOE -0.593232 + aCAxO 0.171406 + The eigenvalues of the Hessian matrix: + 0.10063 0.25472 0.99904 1.41011 2.09299 2.50407 + Gradients along Hessian eigenvectors: + 0.00009 0.00049 0.00008 -0.00065 0.00012 0.00007 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00171. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0002089547 -0.0005245129 1.7669565414 1.7664320286 + rFeCE 0.0000908261 0.0000311266 1.8485790393 1.8486101659 + aCAxC 0.0001400642 0.0138086634 91.8567787328 91.8705873962 + rFeOA 0.0001378365 -0.0005431392 2.9273711370 2.9268279977 + rFeOE -0.0001093355 0.0001422316 3.0055633895 3.0057056211 + aCAxO -0.0004073631 0.0497187602 90.8842499824 90.9339687427 +-------------------------------------------------------------------------- + Minimum force: 0.000090826 / RMS force: 0.000211513 + Updating structure... + Rotational constants (in cm-1): + 0.0303039254 0.0393093767 0.0393093767 + Rotational constants (in MHz): + 908.4889570330 1178.4656316444 1178.4656316444 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71450292 0.00000000 -0.00000000 + C 6 2.62356984 0.00000000 -0.00000000 + C 6 -0.82853379 1.74575267 -3.02373232 + C 6 -0.82853379 -3.49150534 0.00000000 + C 6 -0.82853379 1.74575267 3.02373232 + O 8 4.81640043 0.00000000 -0.00000000 + O 8 -0.80708689 2.83960292 -4.91833654 + O 8 -0.80708689 -5.67920585 0.00000000 + O 8 -0.80708689 2.83960292 4.91833654 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76643 0.00000 + C [ 3] 1.84861 2.59823 0.00000 + C [ 4] 1.84861 2.59823 3.20018 0.00000 + C [ 5] 1.84861 2.59823 3.20018 3.20018 0.00000 + O [ 6] 2.92683 1.16040 3.51239 3.51239 3.51239 + O [ 7] 3.00571 3.51107 1.15774 4.24245 4.24245 + O [ 8] 3.00571 3.51107 4.24245 1.15774 4.24245 + O [ 9] 3.00571 3.51107 4.24245 4.24245 1.15774 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.22935 0.00000 + O [ 8] 4.22935 5.20534 0.00000 + O [ 9] 4.22935 5.20534 5.20534 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303039254 0.0393093767 0.0393093767 + Rotational constants (in MHz): + 908.4889570330 1178.4656316444 1178.4656316444 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.48/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.714502923693986 0.000000000000001 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 578.5957591443 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.69/ 0.10 SECONDS. + @TWOEL-I, 11921461 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14785623 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7648521 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34355605. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 54.39/ 19.07 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 55.48/ 19.21 seconds. +--executable xvmol finished with status 0 in 19.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.19/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224748693301080 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225035157892762 0.2029665582D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.225035971568559 0.5984753915D-03 + current occupation vector + 28 13 + 28 13 + 3 -1713.225035947591550 0.1216935610D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225036219814228 0.1010052217D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.225036232215643 0.9769641046D-04 + current occupation vector + 28 13 + 28 13 + 6 -1713.225036237316999 0.1301697619D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.225036237606218 0.1282533225D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.225036237614859 0.1002823702D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.225036237639870 0.7535397988D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.225036237628501 0.6821000595D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.225036237636232 0.3727321862D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.225036237636687 0.4004918411D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.225036237644417 0.1306906650D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.225036237645782 0.3059068714D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.225036237635777 0.3119820553D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.225036237631230 0.1321192585D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.225036237658060 0.1007701913D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.225036237634413 0.3516190716D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.225036237633958 0.1762229995D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.225036237632139 0.1362713276D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225036237660333 0.1786550907D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.225036237643963 0.5784465795D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.225036237637596 0.9006331236D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225036237632139 0.2529536580D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225036237615768 0.3941376558D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225036237625318 0.4215200189D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225036237632594 0.9275296087D-09 + current occupation vector + 28 13 + 28 13 + 28 -1713.225036237635777 0.3483165312D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225036237632139 0.6020810517D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225036237631684 0.1085065815D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.225036237620770 0.7467373386D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225036237635322 0.7942313474D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225036237633958 0.3812550275D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225036237638051 0.3900200163D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.225036237631230 0.2706892488D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.225036237632594 0.3036060292D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.225036237628046 0.1938205152D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.225036237638960 0.1421667228D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.225036237629865 0.1788706960D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999943 + E(SCF)= -1713.225036237642144 0.4703970546D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597629769 -7111.9607156972 A1 A' (1) + 2 2 -31.9276489287 -868.7954960606 A1 A' (1) + 3 3 -27.4138312884 -745.9682736525 A1 A' (1) + 4 98 -27.4039023119 -745.6980924653 E A'' (2) + 5 4 -27.4039023119 -745.6980924653 E A' (1) + 6 5 -20.6691253063 -562.4354932526 A1 A' (1) + 7 6 -20.6659352201 -562.3486865937 A' (1) + 8 99 -20.6659352201 -562.3486865936 A'' (2) + 9 7 -20.6659348373 -562.3486761760 A' (1) + 10 8 -11.3956390676 -310.0911037570 A1 A' (1) + 11 9 -11.3952821065 -310.0813903499 A' (1) + 12 100 -11.3952821065 -310.0813903499 A'' (2) + 13 10 -11.3952818448 -310.0813832287 A' (1) + 14 11 -4.1165261391 -112.0163710472 A1 A' (1) + 15 12 -2.7058727338 -73.6305403910 A1 A' (1) + 16 13 -2.6939830425 -73.3070054424 E A' (1) + 17 101 -2.6939830425 -73.3070054424 E A'' (2) + 18 14 -1.5061001224 -40.9830678699 A1 A' (1) + 19 15 -1.5034656875 -40.9113812519 A' (1) + 20 16 -1.5034647405 -40.9113554825 A' (1) + 21 102 -1.5034647405 -40.9113554824 A'' (2) + 22 17 -0.8385176363 -22.8172248888 A1 A' (1) + 23 18 -0.8064067046 -21.9434420150 E A' (1) + 24 103 -0.8064067046 -21.9434420150 E A'' (2) + 25 19 -0.8028574631 -21.8468622429 A1 A' (1) + 26 20 -0.7029599363 -19.1285123405 A1 A' (1) + 27 21 -0.6549983432 -17.8234110431 E A' (1) + 28 104 -0.6549983432 -17.8234110431 E A'' (2) + 29 105 -0.6410853759 -17.4448199555 E A'' (2) + 30 22 -0.6410853759 -17.4448199555 E A' (1) + 31 23 -0.6359338559 -17.3046399686 A1 A' (1) + 32 106 -0.6316044508 -17.1868308673 A2 A'' (2) + 33 24 -0.6297451655 -17.1362371432 E A' (1) + 34 107 -0.6297451655 -17.1362371431 E A'' (2) + 35 25 -0.6159391409 -16.7605561141 E A' (1) + 36 108 -0.6159391409 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57 116 0.3651125243 9.9352168818 E A'' (2) + 58 39 0.3910282117 10.6404185901 E A' (1) + 59 117 0.3910282118 10.6404185905 E A'' (2) + 60 40 0.3948491835 10.7443925175 A1 A' (1) + 61 41 0.5186373744 14.1128404391 A1 A' (1) + 62 42 0.5369114469 14.6101032346 A1 A' (1) + 63 43 0.5381299056 14.6432591808 E A' (1) + 64 118 0.5381299056 14.6432591816 E A'' (2) + 65 44 0.6497548625 17.6807286806 E A' (1) + 66 119 0.6497548626 17.6807286813 E A'' (2) + 67 45 0.6749855711 18.3672911638 A1 A' (1) + 68 46 0.7209377876 19.6177145449 E A' (1) + 69 120 0.7209377876 19.6177145449 E A'' (2) + 70 121 0.7719296576 21.0052738708 A2 A'' (2) + 71 47 0.7802017349 21.2303685367 A1 A' (1) + 72 48 0.7960673818 21.6620947384 E A' (1) + 73 122 0.7960673818 21.6620947385 E A'' (2) + 74 49 0.8288739178 22.5548059667 A1 A' (1) + 75 50 0.8689193250 23.6444968952 E A' (1) + 76 123 0.8689193250 23.6444968954 E A'' (2) + 77 51 0.9102224442 24.7684119082 A1 A' (1) + 78 124 0.9233859792 25.1266099071 E A'' (2) + 79 52 0.9233859792 25.1266099072 E A' (1) + 80 53 0.9917957744 26.9881350711 A1 A' (1) + 81 54 1.0195182321 27.7425014969 E A' (1) + 82 125 1.0195182321 27.7425014969 E A'' (2) + 83 55 1.0200032858 27.7557004782 A1 A' (1) + 84 56 1.1774331058 32.0395836700 A1 A' (1) + 85 57 1.2289043879 33.4401884602 E A' (1) + 86 126 1.2289043879 33.4401884604 E A'' (2) + 87 58 1.2446515853 33.8686914862 E A' (1) + 88 127 1.2446515853 33.8686914863 E A'' (2) + 89 59 1.2815885516 34.8737974396 E A' (1) + 90 128 1.2815885516 34.8737974396 E A'' (2) + 91 129 1.2881529017 35.0524224854 A2 A'' (2) + 92 60 1.2894197820 35.0868960523 A1 A' (1) + 93 61 1.2967820676 35.2872340290 E A' (1) + 94 130 1.2967820677 35.2872340291 E A'' (2) + 95 131 1.3183204043 35.8733219644 A2 A'' (2) + 96 62 1.3278891836 36.1337016879 A1 A' (1) + 97 63 1.3541855205 36.8492613935 E A' (1) + 98 132 1.3541855205 36.8492613936 E A'' (2) + 99 64 1.4074563734 38.2988349944 E A' (1) + 100 133 1.4074563734 38.2988349944 E A'' (2) + 101 134 1.4344291240 39.0328008534 E A'' (2) + 102 65 1.4344291240 39.0328008534 E A' (1) + 103 135 1.4458816025 39.3444386365 A2 A'' (2) + 104 66 1.4811151418 40.3031919839 E A' (1) + 105 136 1.4811151418 40.3031919839 E A'' (2) + 106 67 1.5448398510 42.0372294765 A1 A' (1) + 107 68 1.5647388190 42.5787079247 E A' (1) + 108 137 1.5647388191 42.5787079278 E A'' (2) + 109 69 1.5749795970 42.8573736603 A1 A' (1) + 110 70 1.6908032657 46.0090959181 E A' (1) + 111 138 1.6908032657 46.0090959182 E A'' (2) + 112 71 1.7089813785 46.5037475144 A1 A' (1) + 113 72 1.7862085588 48.6052059269 E A' (1) + 114 139 1.7862085589 48.6052059275 E A'' (2) + 115 73 1.8087180820 49.2177211921 A1 A' (1) + 116 74 2.1029272507 57.2235596801 A1 A' (1) + 117 75 2.1071507978 57.3384882401 E A' (1) + 118 140 2.1071507978 57.3384882402 E A'' (2) + 119 76 2.1228787782 57.7664683454 A1 A' (1) + 120 141 2.1862332856 59.4904321364 E A'' (2) + 121 77 2.1862332856 59.4904321364 E A' (1) + 122 78 2.3132306377 62.9462057759 A1 A' (1) + 123 79 2.3971901269 65.2308596245 E A' (1) + 124 142 2.3971901269 65.2308596248 E A'' (2) + 125 80 2.8464394934 77.4555563792 A1 A' (1) + 126 143 2.9346866754 79.8568842838 A2 A'' (2) + 127 81 2.9358306359 79.8880130318 E A' (1) + 128 144 2.9358306359 79.8880130318 E A'' (2) + 129 82 2.9385173621 79.9611225675 E A' (1) + 130 145 2.9385173621 79.9611225675 E A'' (2) + 131 146 2.9392834368 79.9819685193 E A'' (2) + 132 83 2.9392834368 79.9819685193 E A' (1) + 133 84 2.9526140585 80.3447131773 A1 A' (1) + 134 85 3.0598302038 83.2622128157 A1 A' (1) + 135 86 3.0636837931 83.3670743102 E A' (1) + 136 147 3.0636837931 83.3670743103 E A'' (2) + 137 148 3.2318917241 87.9442448118 A2 A'' (2) + 138 87 3.2952147436 89.6673517735 E A' (1) + 139 149 3.2952147436 89.6673517735 E A'' (2) + 140 150 3.4799883493 94.6952971999 E A'' (2) + 141 88 3.4799883493 94.6952971999 E A' (1) + 142 89 3.4844421496 94.8164912677 A1 A' (1) + 143 90 3.5599153363 96.8702210881 E A' (1) + 144 151 3.5599153363 96.8702210881 E A'' (2) + 145 91 3.7351372136 101.6382507715 E A' (1) + 146 152 3.7351372136 101.6382507715 E A'' (2) + 147 92 3.8271394602 104.1417591761 A1 A' (1) + 148 93 3.8455024597 104.6414417978 E A' (1) + 149 153 3.8455024597 104.6414417979 E A'' (2) + 150 94 3.8468848880 104.6790595824 A1 A' (1) + 151 154 3.9331573805 107.0266534533 A2 A'' (2) + 152 95 4.1589221825 113.1700260398 E A' (1) + 153 155 4.1589221825 113.1700260400 E A'' (2) + 154 96 4.2891425934 116.7135035658 A1 A' (1) + 155 97 4.4944367594 122.2998418277 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 110.21/ 11.85 seconds. +--executable xvscf finished with status 0 in 11.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11921461 AO integrals were read. + 7477438 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7648521 AO integrals were read. + 5301342 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14785623 AO integrals were read. + 10289627 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061001 1 70 2.1029273 1 + 2 -1.5034657 1 71 2.1071508 1 + 3 -1.5034647 1 72 2.1228788 1 + 4 -0.8385176 1 73 2.1862333 1 + 5 -0.8064067 1 74 2.3132306 1 + 6 -0.8028575 1 75 2.3971901 1 + 7 -0.7029599 1 76 2.8464395 1 + 8 -0.6549983 1 77 2.9358306 1 + 9 -0.6410854 1 78 2.9385174 1 + 10 -0.6359339 1 79 2.9392834 1 + 11 -0.6297452 1 80 2.9526141 1 + 12 -0.6159391 1 81 3.0598302 1 + 13 -0.5995430 1 82 3.0636838 1 + 14 -0.4907483 1 83 3.2952147 1 + 15 -0.3328570 1 84 3.4799883 1 + 16 -1.5034647 2 85 3.4844421 1 + 17 -0.8064067 2 86 3.5599153 1 + 18 -0.6549983 2 87 3.7351372 1 + 19 -0.6410854 2 88 3.8271395 1 + 20 -0.6316045 2 89 3.8455025 1 + 21 -0.6297452 2 90 3.8468849 1 + 22 -0.6159391 2 91 4.1589222 1 + 23 -0.4907483 2 92 4.2891426 1 + 24 -0.3328570 2 93 4.4944368 1 + 25 0.0242533 1 94 0.1084442 2 + 26 0.0880950 1 95 0.1143296 2 + 27 0.1084442 1 96 0.1376756 2 + 28 0.1143296 1 97 0.1542307 2 + 29 0.1324277 1 98 0.1931930 2 + 30 0.1542307 1 99 0.3651125 2 + 31 0.1931930 1 100 0.3910282 2 + 32 0.2547735 1 101 0.5381299 2 + 33 0.3018717 1 102 0.6497549 2 + 34 0.3651125 1 103 0.7209378 2 + 35 0.3910282 1 104 0.7719297 2 + 36 0.3948492 1 105 0.7960674 2 + 37 0.5186374 1 106 0.8689193 2 + 38 0.5369114 1 107 0.9233860 2 + 39 0.5381299 1 108 1.0195182 2 + 40 0.6497549 1 109 1.2289044 2 + 41 0.6749856 1 110 1.2446516 2 + 42 0.7209378 1 111 1.2815886 2 + 43 0.7802017 1 112 1.2881529 2 + 44 0.7960674 1 113 1.2967821 2 + 45 0.8288739 1 114 1.3183204 2 + 46 0.8689193 1 115 1.3541855 2 + 47 0.9102224 1 116 1.4074564 2 + 48 0.9233860 1 117 1.4344291 2 + 49 0.9917958 1 118 1.4458816 2 + 50 1.0195182 1 119 1.4811151 2 + 51 1.0200033 1 120 1.5647388 2 + 52 1.1774331 1 121 1.6908033 2 + 53 1.2289044 1 122 1.7862086 2 + 54 1.2446516 1 123 2.1071508 2 + 55 1.2815886 1 124 2.1862333 2 + 56 1.2894198 1 125 2.3971901 2 + 57 1.2967821 1 126 2.9346867 2 + 58 1.3278892 1 127 2.9358306 2 + 59 1.3541855 1 128 2.9385174 2 + 60 1.4074564 1 129 2.9392834 2 + 61 1.4344291 1 130 3.0636838 2 + 62 1.4811151 1 131 3.2318917 2 + 63 1.5448399 1 132 3.2952147 2 + 64 1.5647388 1 133 3.4799883 2 + 65 1.5749796 1 134 3.5599153 2 + 66 1.6908033 1 135 3.7351372 2 + 67 1.7089814 1 136 3.8455025 2 + 68 1.7862086 1 137 3.9331574 2 + 69 1.8087181 1 138 4.1589222 2 +------------------------------------------------------------------------ + -1.5061001224177102 -1.5034656875225376 -1.5034647405126926 -0.83851763629162746 -0.80640670459372787 -0.80285746306083994 -0.70295993626480835 -0.65499834319726735 -0.64108537588931080 -0.63593385585162088 -0.62974516551619308 -0.61593914089949964 -0.59954303923994701 -0.49074825371813785 -0.33285701508928867 -1.5034647405118249 -0.80640670459302100 -0.65499834319702421 -0.64108537588992964 -0.63160445077833760 -0.62974516551566850 -0.61593914089924306 -0.49074825371812197 -0.33285701509274002 2.4253314058768207E-002 8.8094985514354948E-002 0.10844416008375043 0.11432957874641786 0.13242774223005518 0.15423065406010680 0.19319304011806235 0.25477353001861242 0.30187169774649175 0.36511252424798740 0.39102821174792141 0.39484918350517662 0.51863737435307344 0.53691144694153048 0.53812990562052787 0.64975486254010095 0.67498557106811241 0.72093778756082694 0.78020173486196920 0.79606738180193404 0.82887391777096675 0.86891932496265012 0.91022244419194898 0.92338597923608967 0.99179577437739896 1.0195182320976410 1.0200032857653487 1.1774331058094398 1.2289043878674537 1.2446515852706594 1.2815885516360568 1.2894197820274815 1.2967820676487114 1.3278891836107969 1.3541855205161148 1.4074563733650540 1.4344291240050258 1.4811151418292527 1.5448398509759000 1.5647388189994440 1.5749795969691738 1.6908032657415690 1.7089813785196382 1.7862085588371555 1.8087180820122557 2.1029272506614474 2.1071507977852182 2.1228787782043597 2.1862332856041951 2.3132306377287040 2.3971901268545048 2.8464394933780999 2.9358306359311319 2.9385173620927145 2.9392834367733598 2.9526140584720597 3.0598302038423197 3.0636837930936571 3.2952147436015160 3.4799883492837398 3.4844421495919984 3.5599153363174847 3.7351372136241392 3.8271394601753834 3.8455024597476810 3.8468848879774256 4.1589221825383671 4.2891425933808636 4.4944367594225900 0.10844416008557066 0.11432957874789390 0.13767564632722662 0.15423065405843916 0.19319304011910607 0.36511252425927410 0.39102821176371033 0.53812990564979180 0.64975486256743065 0.72093778756117444 0.77192965760182364 0.79606738180280379 0.86891932496939228 0.92338597923496735 1.0195182320988609 1.2289043878737638 1.2446515852726141 1.2815885516364143 1.2881529016790738 1.2967820676504263 1.3183204042616923 1.3541855205188909 1.4074563733650662 1.4344291240048017 1.4458816024955810 1.4811151418304198 1.5647388191150426 1.6908032657472094 1.7862085588607690 2.1071507977855770 2.1862332856039934 2.3971901268648357 2.9346866754231442 2.9358306359315045 2.9385173620929268 2.9392834367729135 3.0636837930959198 3.2318917240997282 3.2952147436018571 3.4799883492830288 3.5599153363179679 3.7351372136246130 3.8455024597490781 3.9331573804976823 4.1589221825447655 + @CHECKOUT-I, Total execution time (CPU/WALL): 123.46/ 19.80 seconds. +--executable xvtran finished with status 0 in 19.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774756 + PPPH 8991861 + PPHH 1877943 + PHPH 988417 + PHHH 412555 + HHHH 22875 + + TOTAL 23068407 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225036237642 a.u. + E2(AA) = -0.273600132638 a.u. + E2(AB) = -1.215242807248 a.u. + E2(TOT) = -1.762443072525 a.u. + Total MP2 energy = -1714.987479310167 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07785 [ 24 24 97 97]-0.07785 [ 24 15 97 30]-0.05458 +[ 15 24 30 97]-0.05458 [ 23 15 94 30] 0.04247 [ 15 23 30 94] 0.04247 +[ 24 14 97 27] 0.04247 [ 14 24 27 97] 0.04247 [ 24 24 97 95]-0.04237 +[ 24 24 95 97]-0.04237 [ 15 15 30 28]-0.04237 [ 15 15 28 30]-0.04237 +[ 24 23 97 94] 0.03925 [ 23 24 94 97] 0.03925 [ 15 14 30 27] 0.03925 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865933012. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.23/ 3.13 seconds. +--executable xintprc finished with status 0 in 3.17 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762443072525 a.u. + The total correlation energy is -1.417216101013 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98724144E-01. + Largest element of DIIS residual : 0.98724144E-01. + The total correlation energy is -1.726394203244 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.86096410E-01. + Largest element of DIIS residual : 0.20290315E-01. + The total correlation energy is -1.600172941260 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.37027761E-01. + Largest element of DIIS residual : 0.17743249E-01. + The total correlation energy is -1.604473984624 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10840875E-01. + Largest element of DIIS residual : 0.75361331E-02. + The total correlation energy is -1.623698400744 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38627050E-02. + Largest element of DIIS residual : 0.35820875E-02. + The total correlation energy is -1.624847491782 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36525818E-02. + Largest element of DIIS residual : 0.25873092E-02. + The total correlation energy is -1.625846082129 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13169502E-02. + Largest element of DIIS residual : 0.85954271E-03. + The total correlation energy is -1.627720161806 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.80063445E-03. + Largest element of DIIS residual : -0.39851664E-03. + The total correlation energy is -1.627214812239 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27745387E-03. + Largest element of DIIS residual : -0.17352892E-03. + The total correlation energy is -1.627138966491 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18438105E-03. + Largest element of DIIS residual : 0.11328712E-03. + The total correlation energy is -1.627313254166 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81460443E-04. + Largest element of DIIS residual : 0.77291974E-04. + The total correlation energy is -1.627208300313 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51737753E-04. + Largest element of DIIS residual : 0.32771713E-04. + The total correlation energy is -1.627255698113 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27632352E-04. + Largest element of DIIS residual : -0.21756494E-04. + The total correlation energy is -1.627271749492 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12571498E-04. + Largest element of DIIS residual : 0.11856352E-04. + The total correlation energy is -1.627259023325 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13481079E-04. + Largest element of DIIS residual : -0.72247028E-05. + The total correlation energy is -1.627259768881 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79852866E-05. + Largest element of DIIS residual : 0.44906265E-05. + The total correlation energy is -1.627265279549 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44438644E-05. + Largest element of DIIS residual : 0.35700217E-05. + The total correlation energy is -1.627258818340 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22792158E-05. + Largest element of DIIS residual : -0.19924538E-05. + The total correlation energy is -1.627261562729 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19839413E-05. + Largest element of DIIS residual : -0.17457683E-05. + The total correlation energy is -1.627260890462 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94806207E-06. + Largest element of DIIS residual : -0.91413448E-06. + The total correlation energy is -1.627260069948 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95202368E-06. + Largest element of DIIS residual : -0.59652128E-06. + The total correlation energy is -1.627259835216 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37333217E-06. + Largest element of DIIS residual : -0.32303157E-06. + The total correlation energy is -1.627260028957 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21810197E-06. + Largest element of DIIS residual : -0.14194242E-06. + The total correlation energy is -1.627259591094 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92320548E-07. + Largest element of DIIS residual : 0.15246197E-06. + The total correlation energy is -1.627259787468 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17297851E-06. + Largest element of DIIS residual : -0.76409811E-07. + The total correlation energy is -1.627259683728 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51709614E-07. + Largest element of DIIS residual : 0.64453568E-07. + The total correlation energy is -1.627259650752 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.68061176E-07. + Largest element of DIIS residual : -0.34755935E-07. + The total correlation energy is -1.627259659084 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29528126E-07. + Largest element of DIIS residual : 0.29587353E-07. + The total correlation energy is -1.627259684049 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19787330E-07. + Largest element of DIIS residual : 0.17185217E-07. + The total correlation energy is -1.627259665472 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16459530E-07. + Largest element of DIIS residual : 0.18471766E-07. + The total correlation energy is -1.627259685309 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.79007199E-08. + Largest element of DIIS residual : 0.71715377E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627259680937 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11137 [ 14 27 ] 0.11137 [ 13 33 ] 0.08159 +[ 13 25 ] 0.07025 [ 14 28 ]-0.06666 [ 23 95 ]-0.06666 +[ 13 32 ]-0.06656 [ 10 32 ] 0.05070 [ 20 96 ] 0.05034 +[ 18 94 ]-0.04807 [ 8 27 ]-0.04807 [ 13 36 ] 0.04593 +[ 8 28 ] 0.04534 [ 18 95 ] 0.04534 [ 10 33 ]-0.04405 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3074792725. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05822 [ 24 24 97 97]-0.05822 [ 23 23 94 94]-0.03370 +[ 14 14 27 27]-0.03370 [ 24 24 97 95]-0.02993 [ 24 24 95 97]-0.02993 +[ 15 15 30 28]-0.02993 [ 15 15 28 30]-0.02993 [ 23 15 94 30] 0.02897 +[ 15 23 30 94] 0.02897 [ 24 14 97 27] 0.02897 [ 14 24 27 97] 0.02897 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02834 [ 15 24 30 97]-0.02834 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805853514. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762443072525 -1714.987479310167 DIIS + 1 -1.417216101013 -1714.642252338655 DIIS + 2 -1.726394203244 -1714.951430440886 DIIS + 3 -1.600172941260 -1714.825209178902 DIIS + 4 -1.604473984624 -1714.829510222266 DIIS + 5 -1.623698400744 -1714.848734638386 DIIS + 6 -1.624847491782 -1714.849883729424 DIIS + 7 -1.625846082129 -1714.850882319771 DIIS + 8 -1.627720161806 -1714.852756399448 DIIS + 9 -1.627214812239 -1714.852251049881 DIIS + 10 -1.627138966491 -1714.852175204133 DIIS + 11 -1.627313254166 -1714.852349491809 DIIS + 12 -1.627208300313 -1714.852244537955 DIIS + 13 -1.627255698113 -1714.852291935755 DIIS + 14 -1.627271749492 -1714.852307987134 DIIS + 15 -1.627259023325 -1714.852295260967 DIIS + 16 -1.627259768881 -1714.852296006523 DIIS + 17 -1.627265279549 -1714.852301517191 DIIS + 18 -1.627258818340 -1714.852295055982 DIIS + 19 -1.627261562729 -1714.852297800372 DIIS + 20 -1.627260890462 -1714.852297128104 DIIS + 21 -1.627260069948 -1714.852296307590 DIIS + 22 -1.627259835216 -1714.852296072858 DIIS + 23 -1.627260028957 -1714.852296266599 DIIS + 24 -1.627259591094 -1714.852295828736 DIIS + 25 -1.627259787468 -1714.852296025110 DIIS + 26 -1.627259683728 -1714.852295921370 DIIS + 27 -1.627259650752 -1714.852295888394 DIIS + 28 -1.627259659084 -1714.852295896726 DIIS + 29 -1.627259684049 -1714.852295921692 DIIS + 30 -1.627259665472 -1714.852295903115 DIIS + 31 -1.627259680937 -1714.852295918580 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852295918580 + E(CCSD + T(CCSD)) = -1714.982830070640 + E(CCSD(T)) = -1714.949093106636 + @CHECKOUT-I, Total execution time (CPU/WALL): 28428.63/ 909.13 seconds. +--executable xvcc finished with status 0 in 909.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.63078945E-01. + Largest element of DIIS residual : -0.63078945E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.58047964E-01. + Largest element of DIIS residual : -0.73862928E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71707487E-02. + Largest element of DIIS residual : 0.23995866E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17193155E-02. + Largest element of DIIS residual : -0.18031499E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.70728108E-03. + Largest element of DIIS residual : 0.58210817E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.46938523E-03. + Largest element of DIIS residual : -0.43592110E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20128798E-03. + Largest element of DIIS residual : -0.15474292E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89890091E-04. + Largest element of DIIS residual : 0.80499279E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51438906E-04. + Largest element of DIIS residual : -0.50211689E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.26993073E-04. + Largest element of DIIS residual : 0.26728719E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19328957E-04. + Largest element of DIIS residual : -0.14707242E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76152312E-05. + Largest element of DIIS residual : -0.43273203E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59249329E-05. + Largest element of DIIS residual : -0.44898031E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30095977E-05. + Largest element of DIIS residual : -0.37377702E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18276581E-05. + Largest element of DIIS residual : -0.14247490E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13982916E-05. + Largest element of DIIS residual : -0.94962579E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54255123E-06. + Largest element of DIIS residual : -0.37775865E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33980793E-06. + Largest element of DIIS residual : -0.30618029E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20943811E-06. + Largest element of DIIS residual : -0.15164341E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18978491E-06. + Largest element of DIIS residual : 0.15100118E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.53044372E-07. + Largest element of DIIS residual : -0.47021233E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31915245E-07. + Largest element of DIIS residual : 0.17450983E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16759905E-07. + Largest element of DIIS residual : -0.14548585E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88237054E-08. + Largest element of DIIS residual : -0.86566956E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1923.10/ 67.09 seconds. +--executable xlambda finished with status 0 in 67.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.13 seconds. +--executable xprepfc2f finished with status 0 in 0.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225036237642144 0.0000000000D+00 + + + calling reload -8960904014238 -8960904014393 -8960903983749 -8960903959724 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999943 + E(SCF)= -1713.225036237642144 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597629769 -7111.9607156972 A1 A' (1) + 2 2 -31.9276489287 -868.7954960606 A1 A' (1) + 3 3 -27.4138312884 -745.9682736525 A1 A' (1) + 4 98 -27.4039023119 -745.6980924653 E A'' (2) + 5 4 -27.4039023119 -745.6980924653 E A' (1) + 6 5 -20.6691253063 -562.4354932526 A1 A' (1) + 7 6 -20.6659352201 -562.3486865937 A' (1) + 8 99 -20.6659352201 -562.3486865936 A'' (2) + 9 7 -20.6659348373 -562.3486761760 A' (1) + 10 8 -11.3956390676 -310.0911037570 A1 A' (1) + 11 9 -11.3952821065 -310.0813903499 A' (1) + 12 100 -11.3952821065 -310.0813903499 A'' (2) + 13 10 -11.3952818448 -310.0813832287 A' (1) + 14 11 -4.1165261391 -112.0163710472 A1 A' (1) + 15 12 -2.7058727338 -73.6305403910 A1 A' (1) + 16 13 -2.6939830425 -73.3070054424 E A' (1) + 17 101 -2.6939830425 -73.3070054424 E A'' (2) + 18 14 -1.5061001224 -40.9830678699 A1 A' (1) + 19 15 -1.5034656875 -40.9113812519 A' (1) + 20 16 -1.5034647405 -40.9113554825 A' (1) + 21 102 -1.5034647405 -40.9113554824 A'' (2) + 22 17 -0.8385176363 -22.8172248888 A1 A' (1) + 23 18 -0.8064067046 -21.9434420150 E A' (1) + 24 103 -0.8064067046 -21.9434420150 E A'' (2) + 25 19 -0.8028574631 -21.8468622429 A1 A' (1) + 26 20 -0.7029599363 -19.1285123405 A1 A' (1) + 27 21 -0.6549983432 -17.8234110431 E A' (1) + 28 104 -0.6549983432 -17.8234110431 E A'' (2) + 29 105 -0.6410853759 -17.4448199555 E A'' (2) + 30 22 -0.6410853759 -17.4448199555 E A' (1) + 31 23 -0.6359338559 -17.3046399686 A1 A' (1) + 32 106 -0.6316044508 -17.1868308673 A2 A'' (2) + 33 24 -0.6297451655 -17.1362371432 E A' (1) + 34 107 -0.6297451655 -17.1362371431 E A'' (2) + 35 25 -0.6159391409 -16.7605561141 E A' (1) + 36 108 -0.6159391409 -16.7605561141 E A'' (2) + 37 26 -0.5995430392 -16.3143955056 A1 A' (1) + 38 27 -0.4907482537 -13.3539388848 E A' (1) + 39 109 -0.4907482537 -13.3539388848 E A'' (2) + 40 110 -0.3328570151 -9.0574998551 E A'' (2) + 41 28 -0.3328570151 -9.0574998550 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242533141 0.6599662276 A1 A' (1) + 43 30 0.0880949855 2.3971864264 A1 A' (1) + 44 31 0.1084441601 2.9509156175 E A' (1) + 45 111 0.1084441601 2.9509156176 E A'' (2) + 46 32 0.1143295787 3.1110660012 E A' (1) + 47 112 0.1143295787 3.1110660013 E A'' (2) + 48 33 0.1324277422 3.6035420666 A1 A' (1) + 49 113 0.1376756463 3.7463447971 A2 A'' (2) + 50 114 0.1542306541 4.1968294596 E A'' (2) + 51 34 0.1542306541 4.1968294597 E A' (1) + 52 35 0.1931930401 5.2570498849 E A' (1) + 53 115 0.1931930401 5.2570498849 E A'' (2) + 54 36 0.2547735300 6.9327402055 A1 A' (1) + 55 37 0.3018716977 8.2143465050 A1 A' (1) + 56 38 0.3651125242 9.9352168815 E A' (1) + 57 116 0.3651125243 9.9352168818 E A'' (2) + 58 39 0.3910282117 10.6404185901 E A' (1) + 59 117 0.3910282118 10.6404185905 E A'' (2) + 60 40 0.3948491835 10.7443925175 A1 A' (1) + 61 41 0.5186373744 14.1128404391 A1 A' (1) + 62 42 0.5369114469 14.6101032346 A1 A' (1) + 63 43 0.5381299056 14.6432591808 E A' (1) + 64 118 0.5381299056 14.6432591816 E A'' (2) + 65 44 0.6497548625 17.6807286806 E A' (1) + 66 119 0.6497548626 17.6807286813 E A'' (2) + 67 45 0.6749855711 18.3672911638 A1 A' (1) + 68 46 0.7209377876 19.6177145449 E A' (1) + 69 120 0.7209377876 19.6177145449 E A'' (2) + 70 121 0.7719296576 21.0052738708 A2 A'' (2) + 71 47 0.7802017349 21.2303685367 A1 A' (1) + 72 48 0.7960673818 21.6620947384 E A' (1) + 73 122 0.7960673818 21.6620947385 E A'' (2) + 74 49 0.8288739178 22.5548059667 A1 A' (1) + 75 50 0.8689193250 23.6444968952 E A' (1) + 76 123 0.8689193250 23.6444968954 E A'' (2) + 77 51 0.9102224442 24.7684119082 A1 A' (1) + 78 124 0.9233859792 25.1266099071 E A'' (2) + 79 52 0.9233859792 25.1266099072 E A' (1) + 80 53 0.9917957744 26.9881350711 A1 A' (1) + 81 54 1.0195182321 27.7425014969 E A' (1) + 82 125 1.0195182321 27.7425014969 E A'' (2) + 83 55 1.0200032858 27.7557004782 A1 A' (1) + 84 56 1.1774331058 32.0395836700 A1 A' (1) + 85 57 1.2289043879 33.4401884602 E A' (1) + 86 126 1.2289043879 33.4401884604 E A'' (2) + 87 58 1.2446515853 33.8686914862 E A' (1) + 88 127 1.2446515853 33.8686914863 E A'' (2) + 89 59 1.2815885516 34.8737974396 E A' (1) + 90 128 1.2815885516 34.8737974396 E A'' (2) + 91 129 1.2881529017 35.0524224854 A2 A'' (2) + 92 60 1.2894197820 35.0868960523 A1 A' (1) + 93 61 1.2967820676 35.2872340290 E A' (1) + 94 130 1.2967820677 35.2872340291 E A'' (2) + 95 131 1.3183204043 35.8733219644 A2 A'' (2) + 96 62 1.3278891836 36.1337016879 A1 A' (1) + 97 63 1.3541855205 36.8492613935 E A' (1) + 98 132 1.3541855205 36.8492613936 E A'' (2) + 99 64 1.4074563734 38.2988349944 E A' (1) + 100 133 1.4074563734 38.2988349944 E A'' (2) + 101 134 1.4344291240 39.0328008534 E A'' (2) + 102 65 1.4344291240 39.0328008534 E A' (1) + 103 135 1.4458816025 39.3444386365 A2 A'' (2) + 104 66 1.4811151418 40.3031919839 E A' (1) + 105 136 1.4811151418 40.3031919839 E A'' (2) + 106 67 1.5448398510 42.0372294765 A1 A' (1) + 107 68 1.5647388190 42.5787079247 E A' (1) + 108 137 1.5647388191 42.5787079278 E A'' (2) + 109 69 1.5749795970 42.8573736603 A1 A' (1) + 110 70 1.6908032657 46.0090959181 E A' (1) + 111 138 1.6908032657 46.0090959182 E A'' (2) + 112 71 1.7089813785 46.5037475144 A1 A' (1) + 113 72 1.7862085588 48.6052059269 E A' (1) + 114 139 1.7862085589 48.6052059275 E A'' (2) + 115 73 1.8087180820 49.2177211921 A1 A' (1) + 116 74 2.1029272507 57.2235596801 A1 A' (1) + 117 75 2.1071507978 57.3384882401 E A' (1) + 118 140 2.1071507978 57.3384882402 E A'' (2) + 119 76 2.1228787782 57.7664683454 A1 A' (1) + 120 141 2.1862332856 59.4904321364 E A'' (2) + 121 77 2.1862332856 59.4904321364 E A' (1) + 122 78 2.3132306377 62.9462057759 A1 A' (1) + 123 79 2.3971901269 65.2308596245 E A' (1) + 124 142 2.3971901269 65.2308596248 E A'' (2) + 125 80 2.8464394934 77.4555563792 A1 A' (1) + 126 143 2.9346866754 79.8568842838 A2 A'' (2) + 127 81 2.9358306359 79.8880130318 E A' (1) + 128 144 2.9358306359 79.8880130318 E A'' (2) + 129 82 2.9385173621 79.9611225675 E A' (1) + 130 145 2.9385173621 79.9611225675 E A'' (2) + 131 146 2.9392834368 79.9819685193 E A'' (2) + 132 83 2.9392834368 79.9819685193 E A' (1) + 133 84 2.9526140585 80.3447131773 A1 A' (1) + 134 85 3.0598302038 83.2622128157 A1 A' (1) + 135 86 3.0636837931 83.3670743102 E A' (1) + 136 147 3.0636837931 83.3670743103 E A'' (2) + 137 148 3.2318917241 87.9442448118 A2 A'' (2) + 138 87 3.2952147436 89.6673517735 E A' (1) + 139 149 3.2952147436 89.6673517735 E A'' (2) + 140 150 3.4799883493 94.6952971999 E A'' (2) + 141 88 3.4799883493 94.6952971999 E A' (1) + 142 89 3.4844421496 94.8164912677 A1 A' (1) + 143 90 3.5599153363 96.8702210881 E A' (1) + 144 151 3.5599153363 96.8702210881 E A'' (2) + 145 91 3.7351372136 101.6382507715 E A' (1) + 146 152 3.7351372136 101.6382507715 E A'' (2) + 147 92 3.8271394602 104.1417591761 A1 A' (1) + 148 93 3.8455024597 104.6414417978 E A' (1) + 149 153 3.8455024597 104.6414417979 E A'' (2) + 150 94 3.8468848880 104.6790595824 A1 A' (1) + 151 154 3.9331573805 107.0266534533 A2 A'' (2) + 152 95 4.1589221825 113.1700260398 E A' (1) + 153 155 4.1589221825 113.1700260400 E A'' (2) + 154 96 4.2891425934 116.7135035658 A1 A' (1) + 155 97 4.4944367594 122.2998418277 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.82/ 0.89 seconds. +--executable xvscf finished with status 0 in 0.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11921461 AO integrals were read. + 12754408 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7648521 AO integrals were read. + 8130419 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14785623 AO integrals were read. + 15824266 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597630 1 79 1.4811151 1 + 2 -31.9276489 1 80 1.5448399 1 + 3 -27.4138313 1 81 1.5647388 1 + 4 -27.4039023 1 82 1.5749796 1 + 5 -20.6691253 1 83 1.6908033 1 + 6 -20.6659352 1 84 1.7089814 1 + 7 -20.6659348 1 85 1.7862086 1 + 8 -11.3956391 1 86 1.8087181 1 + 9 -11.3952821 1 87 2.1029273 1 + 10 -11.3952818 1 88 2.1071508 1 + 11 -4.1165261 1 89 2.1228788 1 + 12 -2.7058727 1 90 2.1862333 1 + 13 -2.6939830 1 91 2.3132306 1 + 14 -1.5061001 1 92 2.3971901 1 + 15 -1.5034657 1 93 2.8464395 1 + 16 -1.5034647 1 94 2.9358306 1 + 17 -0.8385176 1 95 2.9385174 1 + 18 -0.8064067 1 96 2.9392834 1 + 19 -0.8028575 1 97 2.9526141 1 + 20 -0.7029599 1 98 3.0598302 1 + 21 -0.6549983 1 99 3.0636838 1 + 22 -0.6410854 1 100 3.2952147 1 + 23 -0.6359339 1 101 3.4799883 1 + 24 -0.6297452 1 102 3.4844421 1 + 25 -0.6159391 1 103 3.5599153 1 + 26 -0.5995430 1 104 3.7351372 1 + 27 -0.4907483 1 105 3.8271395 1 + 28 -0.3328570 1 106 3.8455025 1 + 29 -27.4039023 2 107 3.8468849 1 + 30 -20.6659352 2 108 4.1589222 1 + 31 -11.3952821 2 109 4.2891426 1 + 32 -2.6939830 2 110 4.4944368 1 + 33 -1.5034647 2 111 0.1084442 2 + 34 -0.8064067 2 112 0.1143296 2 + 35 -0.6549983 2 113 0.1376756 2 + 36 -0.6410854 2 114 0.1542307 2 + 37 -0.6316045 2 115 0.1931930 2 + 38 -0.6297452 2 116 0.3651125 2 + 39 -0.6159391 2 117 0.3910282 2 + 40 -0.4907483 2 118 0.5381299 2 + 41 -0.3328570 2 119 0.6497549 2 + 42 0.0242533 1 120 0.7209378 2 + 43 0.0880950 1 121 0.7719297 2 + 44 0.1084442 1 122 0.7960674 2 + 45 0.1143296 1 123 0.8689193 2 + 46 0.1324277 1 124 0.9233860 2 + 47 0.1542307 1 125 1.0195182 2 + 48 0.1931930 1 126 1.2289044 2 + 49 0.2547735 1 127 1.2446516 2 + 50 0.3018717 1 128 1.2815886 2 + 51 0.3651125 1 129 1.2881529 2 + 52 0.3910282 1 130 1.2967821 2 + 53 0.3948492 1 131 1.3183204 2 + 54 0.5186374 1 132 1.3541855 2 + 55 0.5369114 1 133 1.4074564 2 + 56 0.5381299 1 134 1.4344291 2 + 57 0.6497549 1 135 1.4458816 2 + 58 0.6749856 1 136 1.4811151 2 + 59 0.7209378 1 137 1.5647388 2 + 60 0.7802017 1 138 1.6908033 2 + 61 0.7960674 1 139 1.7862086 2 + 62 0.8288739 1 140 2.1071508 2 + 63 0.8689193 1 141 2.1862333 2 + 64 0.9102224 1 142 2.3971901 2 + 65 0.9233860 1 143 2.9346867 2 + 66 0.9917958 1 144 2.9358306 2 + 67 1.0195182 1 145 2.9385174 2 + 68 1.0200033 1 146 2.9392834 2 + 69 1.1774331 1 147 3.0636838 2 + 70 1.2289044 1 148 3.2318917 2 + 71 1.2446516 1 149 3.2952147 2 + 72 1.2815886 1 150 3.4799883 2 + 73 1.2894198 1 151 3.5599153 2 + 74 1.2967821 1 152 3.7351372 2 + 75 1.3278892 1 153 3.8455025 2 + 76 1.3541855 1 154 3.9331574 2 + 77 1.4074564 1 155 4.1589222 2 + 78 1.4344291 1 +------------------------------------------------------------------------ + -261.35976297688660 -31.927648928740290 -27.413831288435084 -27.403902311901707 -20.669125306309684 -20.665935220098355 -20.665934837255698 -11.395639067618587 -11.395282106456564 -11.395281844754251 -4.1165261391019401 -2.7058727338004411 -2.6939830424934472 -1.5061001224177102 -1.5034656875225376 -1.5034647405126926 -0.83851763629162746 -0.80640670459372787 -0.80285746306083994 -0.70295993626480835 -0.65499834319726735 -0.64108537588931080 -0.63593385585162088 -0.62974516551619308 -0.61593914089949964 -0.59954303923994701 -0.49074825371813785 -0.33285701508928867 -27.403902311901824 -20.665935220097161 -11.395282106455635 -2.6939830424933211 -1.5034647405118249 -0.80640670459302100 -0.65499834319702421 -0.64108537588992964 -0.63160445077833760 -0.62974516551566850 -0.61593914089924306 -0.49074825371812197 -0.33285701509274002 2.4253314058768207E-002 8.8094985514354948E-002 0.10844416008375043 0.11432957874641786 0.13242774223005518 0.15423065406010680 0.19319304011806235 0.25477353001861242 0.30187169774649175 0.36511252424798740 0.39102821174792141 0.39484918350517662 0.51863737435307344 0.53691144694153048 0.53812990562052787 0.64975486254010095 0.67498557106811241 0.72093778756082694 0.78020173486196920 0.79606738180193404 0.82887391777096675 0.86891932496265012 0.91022244419194898 0.92338597923608967 0.99179577437739896 1.0195182320976410 1.0200032857653487 1.1774331058094398 1.2289043878674537 1.2446515852706594 1.2815885516360568 1.2894197820274815 1.2967820676487114 1.3278891836107969 1.3541855205161148 1.4074563733650540 1.4344291240050258 1.4811151418292527 1.5448398509759000 1.5647388189994440 1.5749795969691738 1.6908032657415690 1.7089813785196382 1.7862085588371555 1.8087180820122557 2.1029272506614474 2.1071507977852182 2.1228787782043597 2.1862332856041951 2.3132306377287040 2.3971901268545048 2.8464394933780999 2.9358306359311319 2.9385173620927145 2.9392834367733598 2.9526140584720597 3.0598302038423197 3.0636837930936571 3.2952147436015160 3.4799883492837398 3.4844421495919984 3.5599153363174847 3.7351372136241392 3.8271394601753834 3.8455024597476810 3.8468848879774256 4.1589221825383671 4.2891425933808636 4.4944367594225900 0.10844416008557066 0.11432957874789390 0.13767564632722662 0.15423065405843916 0.19319304011910607 0.36511252425927410 0.39102821176371033 0.53812990564979180 0.64975486256743065 0.72093778756117444 0.77192965760182364 0.79606738180280379 0.86891932496939228 0.92338597923496735 1.0195182320988609 1.2289043878737638 1.2446515852726141 1.2815885516364143 1.2881529016790738 1.2967820676504263 1.3183204042616923 1.3541855205188909 1.4074563733650662 1.4344291240048017 1.4458816024955810 1.4811151418304198 1.5647388191150426 1.6908032657472094 1.7862085588607690 2.1071507977855770 2.1862332856039934 2.3971901268648357 2.9346866754231442 2.9358306359315045 2.9385173620929268 2.9392834367729135 3.0636837930959198 3.2318917240997282 3.2952147436018571 3.4799883492830288 3.5599153363179679 3.7351372136246130 3.8455024597490781 3.9331573804976823 4.1589221825447655 + @CHECKOUT-I, Total execution time (CPU/WALL): 193.72/ 24.32 seconds. +--executable xvtran finished with status 0 in 24.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774756 + PPPH 15378884 + PPHH 5492768 + PHPH 2842750 + PHHH 2030790 + HHHH 189145 + + TOTAL 36709093 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.18/ 4.25 seconds. +--executable xintprc finished with status 0 in 4.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.51/ 2.51 seconds. +--executable xfillfc finished with status 0 in 2.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94256 1.94256 1.94188 1.94188 1.93978 1.93857 + 1.93857 1.93432 1.93317 1.93317 1.91660 1.90713 1.90713 1.87573 + 1.87573 0.12284 0.12284 0.10253 0.10253 0.08692 0.07811 0.07017 + 0.06762 0.06762 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02128 0.01702 0.01702 0.01235 0.01210 0.01210 0.01171 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00832 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 409.90/ 21.73 seconds. +--executable xdens finished with status 0 in 21.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.54/ 4.70 seconds. +--executable xanti finished with status 0 in 4.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 239.51/ 8.18 seconds. +--executable xbcktrn finished with status 0 in 8.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3714915449 + FE#1 y 0.0000000000 + C #2 x 1.3337412755 + C #2 y -0.0000000000 + C #3 x 0.0170923323 + C #3 y 1.4445825334 + C #3 z -2.5020903436 + C #4 x 0.0085461661 + C #4 y -1.4445825334 + O #5 x -1.6910950548 + O #5 y 0.0000000000 + O #6 x -0.0265175094 + O #6 y -1.7016338653 + O #6 z 2.9473163106 + O #7 x -0.0132587547 + O #7 y 1.7016338653 + + + FE#1 0.3714915449 0.0000000000 0.0000000000 + C #2 1.3337412755 -0.0000000000 0.0000000000 + C #3 1 0.0085461661 0.7222912667 -1.2510451718 + C #3 2 0.0085461661 0.7222912667 1.2510451718 + C #4 0.0085461661 -1.4445825334 0.0000000000 + O #5 -1.6910950548 0.0000000000 0.0000000000 + O #6 1 -0.0132587547 -0.8508169326 1.4736581553 + O #6 2 -0.0132587547 -0.8508169326 -1.4736581553 + O #7 -0.0132587547 1.7016338653 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.2207025968 + FE#1 y -0.0000000007 + C #2 x 4.9183480596 + C #2 y 0.0000000000 + C #3 x -8.5931932536 + C #3 y 2.5941126775 + C #3 z -4.4931349565 + C #4 x -4.2965966267 + C #4 y -2.5941126767 + O #5 x 57.6276126612 + O #5 y -0.0000000000 + O #6 x -4.9569788290 + O #6 y 54.9178608898 + O #6 z -95.1205253041 + O #7 x -2.4784894145 + O #7 y -54.9178608899 + + + FE#1 -42.2207025968 -0.0000000007 0.0000000000 + C #2 4.9183480596 0.0000000000 0.0000000000 + C #3 1 -4.2965966268 1.2970563387 -2.2465674783 + C #3 2 -4.2965966268 1.2970563387 2.2465674783 + C #4 -4.2965966267 -2.5941126767 0.0000000000 + O #5 57.6276126612 -0.0000000000 0.0000000000 + O #6 1 -2.4784894145 27.4589304449 -47.5602626521 + O #6 2 -2.4784894145 27.4589304449 47.5602626521 + O #7 -2.4784894145 -54.9178608899 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1070594614 + FE#1 y 0.0000000000 + C #2 x 0.7089616807 + C #2 y 0.0000000000 + C #3 x -0.0185716310 + C #3 y 0.7103273949 + C #3 z -1.2303231380 + C #4 x -0.0092858155 + C #4 y -0.7103273949 + O #5 x -0.7744069710 + O #5 y 0.0000000000 + O #6 x -0.0091711497 + O #6 y -0.7809705664 + O #6 z 1.3526807003 + O #7 x -0.0045855749 + O #7 y 0.7809705664 + + + FE#1 0.1070594614 0.0000000000 0.0000000000 + C #2 0.7089616807 0.0000000000 0.0000000000 + C #3 1 -0.0092858155 0.3551636975 -0.6151615690 + C #3 2 -0.0092858155 0.3551636975 0.6151615690 + C #4 -0.0092858155 -0.7103273949 0.0000000000 + O #5 -0.7744069710 0.0000000000 0.0000000000 + O #6 1 -0.0045855749 -0.3904852832 0.6763403501 + O #6 2 -0.0045855749 -0.3904852832 -0.6763403501 + O #7 -0.0045855749 0.7809705664 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85897221 -4.72503686 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.74 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.5093670414 + FE#1 y 0.0000000007 + C #2 x 1.8979232153 + C #2 y -0.0000000000 + C #3 x 3.6025594363 + C #3 y 2.5190227784 + C #3 z -4.3630754390 + C #4 x 1.8012797181 + C #4 y -2.5190227791 + O #5 x -33.4856249178 + O #5 y 0.0000000000 + O #6 x 2.4496636712 + O #6 y -31.7869616856 + O #6 z 55.0566326577 + O #7 x 1.2248318356 + O #7 y 31.7869616857 + + + FE#1 22.5093670414 0.0000000007 0.0000000000 + C #2 1.8979232153 -0.0000000000 0.0000000000 + C #3 1 1.8012797181 1.2595113892 -2.1815377195 + C #3 2 1.8012797181 1.2595113892 2.1815377195 + C #4 1.8012797181 -2.5190227791 0.0000000000 + O #5 -33.4856249178 0.0000000000 0.0000000000 + O #6 1 1.2248318356 -15.8934808428 27.5283163289 + O #6 2 1.2248318356 -15.8934808428 -27.5283163289 + O #7 1.2248318356 31.7869616857 0.0000000000 + + + Evaluation of 2e integral derivatives required 87.42 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0002884524 + FE#1 y -0.0000000000 + C #2 x 0.0000655524 + C #2 y -0.0000000000 + C #3 x 0.0000645889 + C #3 y -0.0000139234 + C #3 z 0.0000241160 + C #4 x 0.0000322945 + C #4 y 0.0000139234 + O #5 x 0.0000517725 + O #5 y -0.0000000000 + O #6 x 0.0000494961 + O #6 y 0.0000234428 + O #6 z -0.0000406041 + O #7 x 0.0000247480 + O #7 y -0.0000234428 + + + FE#1 -0.0002884524 -0.0000000000 0.0000000000 + C #2 0.0000655524 -0.0000000000 0.0000000000 + C #3 1 0.0000322945 -0.0000069617 0.0000120580 + C #3 2 0.0000322945 -0.0000069617 -0.0000120580 + C #4 0.0000322945 0.0000139234 0.0000000000 + O #5 0.0000517725 -0.0000000000 0.0000000000 + O #6 1 0.0000247480 0.0000117214 -0.0000203021 + O #6 2 0.0000247480 0.0000117214 0.0000203021 + O #7 0.0000247480 -0.0000234428 0.0000000000 + + + Molecular gradient norm 0.320E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.44711930 -1.13646411 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 92.14/ 54.39 seconds. +--executable xvdint finished with status 0 in 54.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 11. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000288452426502 -0.000000000000713 0.000000000000000 + 0.000065552431781 -0.000000000000201 0.000000000000000 + 0.000032294459241 -0.000006961702005 0.000012058021898 + 0.000032294459241 -0.000006961702005 -0.000012058021898 + 0.000032294459504 0.000013923409923 0.000000000000000 + 0.000051772499977 -0.000000000000005 0.000000000000000 + 0.000024748039001 0.000011721400982 -0.000020302061948 + 0.000024748039001 0.000011721400982 0.000020302061948 + 0.000024748039008 -0.000023442807109 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .27792E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.338072768207636 0.000065552431753 + [rFeCE] 3.493366941939558 -0.000014970145719 + [aCAxC] 1.603444235805248 -0.000083376434322 + [rFeCE] 3.493366941939557 -0.000014970145719 + [aCAxC] 1.603444235805248 -0.000083376434322 + [dC ] 2.094395102393197 0.000000000000000 + [rFeCE] 3.493366941939557 -0.000014970145719 + [aCAxC] 1.603444235805248 -0.000083376434322 + [dnC ] -2.094395102393197 0.000000000000953 + [rFeOA] 5.530903356778494 0.000051772499949 + [aCAxC] 1.603444235805248 -0.000083376434322 + [d0 ] 0.000000000000000 0.000000000000003 + [rFeOE] 5.679960463016462 0.000023036293418 + [aCAxO] 1.587097156465147 -0.000142719635463 + [d0 ] 0.000000000000000 0.000000000000003 + [rFeOE] 5.679960463016463 0.000023036293418 + [aCAxO] 1.587097156465147 -0.000142719635463 + [d0 ] 0.000000000000000 0.000000000000003 + [rFeOE] 5.679960463016463 0.000023036293418 + [aCAxO] 1.587097156465147 -0.000142719635463 + [d0 ] -0.000000000000000 0.000000000000003 + 10 -1 0 **** + Hessian from cycle 10 read. + BFGS update using last two gradients and previous step. + Optimization cycle 11. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.211274 0.221852 0.030735 -0.984208 0.043245 + rFeCE 0.221852 1.680310 -0.058044 0.029052 -0.736856 + aCAxC 0.030735 -0.058044 1.279529 -0.026180 0.027137 + rFeOA -0.984208 0.029052 -0.026180 1.146108 0.226786 + rFeOE 0.043245 -0.736856 0.027137 0.226786 1.622749 + aCAxO -0.007006 0.177174 -0.709753 0.012530 -0.125451 + + aCAxO + rFeCA -0.007006 + rFeCE 0.177174 + aCAxC -0.709753 + rFeOA 0.012530 + rFeOE -0.125451 + aCAxO 0.563377 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.661712 0.016371 0.209159 0.133307 0.631987 + rFeCE -0.212999 0.057292 0.662725 -0.151686 -0.286538 + aCAxC 0.005025 -0.516662 0.051386 -0.820382 0.216093 + rFeOA 0.682957 0.019440 0.226426 -0.115495 -0.610105 + rFeOE -0.223356 -0.037101 0.680507 0.212062 0.269796 + aCAxO 0.020627 -0.853086 -0.007036 0.477372 -0.163626 + + 6 + rFeCA 0.317717 + rFeCE 0.637991 + aCAxC -0.103302 + rFeOA -0.310412 + rFeOE -0.606536 + aCAxO 0.130812 + The eigenvalues of the Hessian matrix: + 0.10947 0.11602 0.99724 1.66610 2.09160 2.52291 + Gradients along Hessian eigenvectors: + 0.00007 0.00030 0.00003 0.00003 0.00003 -0.00005 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00157. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000655524 -0.0002505195 1.7664320286 1.7661815091 + rFeCE -0.0000149701 -0.0000029717 1.8486101659 1.8486071942 + aCAxC -0.0000833764 0.0379716419 91.8705873962 91.9085590381 + rFeOA 0.0000517725 -0.0002559069 2.9268279977 2.9265720908 + rFeOE 0.0000230363 0.0000598914 3.0057056211 3.0057655125 + aCAxO -0.0001427196 0.0714587226 90.9339687427 91.0054274653 +-------------------------------------------------------------------------- + Minimum force: 0.000014970 / RMS force: 0.000076434 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303042956 0.0392947047 0.0392947047 + Rotational constants (in MHz): + 908.5000550770 1178.0257751036 1178.0257751037 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71190232 0.00000000 -0.00000000 + C 6 2.62569704 0.00000000 -0.00000000 + C 6 -0.82824690 1.74571170 -3.02366135 + C 6 -0.82824690 -3.49142339 0.00000000 + C 6 -0.82824690 1.74571170 3.02366135 + O 8 4.81851745 0.00000000 -0.00000000 + O 8 -0.81157125 2.83959956 -4.91833071 + O 8 -0.81157125 -5.67919912 0.00000000 + O 8 -0.81157125 2.83959956 4.91833071 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76618 0.00000 + C [ 3] 1.84861 2.59889 0.00000 + C [ 4] 1.84861 2.59889 3.20011 0.00000 + C [ 5] 1.84861 2.59889 3.20011 3.20011 0.00000 + O [ 6] 2.92657 1.16039 3.51319 3.51319 3.51319 + O [ 7] 3.00577 3.51288 1.15775 4.24241 4.24241 + O [ 8] 3.00577 3.51288 4.24241 1.15775 4.24241 + O [ 9] 3.00577 3.51288 4.24241 4.24241 1.15775 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23180 0.00000 + O [ 8] 4.23180 5.20534 0.00000 + O [ 9] 4.23180 5.20534 5.20534 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303042956 0.0392947047 0.0392947047 + Rotational constants (in MHz): + 908.5000550770 1178.0257751036 1178.0257751036 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.54/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.711902317605516 0.000000000000001 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.625697037342226 0.000000000000002 -0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.828246897533635 1.745711695480346 -3.023661351939174 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.828246897533631 -3.491423390960695 0.000000000000007 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.818517445219203 0.000000000000003 -0.000000000000004 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.811571246119849 2.839599561366791 -4.918330713437589 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.811571246119843 -5.679199122733588 0.000000000000012 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5680140418 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.79/ 0.09 SECONDS. + @TWOEL-I, 11920197 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14783595 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647596 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34351388. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.73/ 19.05 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 51.23/ 19.18 seconds. +--executable xvmol finished with status 0 in 19.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224999581467273 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225025413643380 0.2414819719D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.225026453641931 0.7090112483D-03 + current occupation vector + 28 13 + 28 13 + 3 -1713.225026518480263 0.1713990413D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225026889785113 0.1133541920D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.225026906473886 0.8231410569D-04 + current occupation vector + 28 13 + 28 13 + 6 -1713.225026913077272 0.1773826011D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.225026913446982 0.1565348364D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.225026913495640 0.6611529605D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.225026913488364 0.6982902564D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.225026913532020 0.5197482004D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.225026913508373 0.3531459895D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.225026913519287 0.1263278917D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.225026913514739 0.4183627901D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.225026913517013 0.6658377631D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.225026913520651 0.2770677487D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.225026913532474 0.2115212641D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.225026913502006 0.5482770682D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.225026913515194 0.6591930646D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.225026913538841 0.1796866611D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.225026913512011 0.1290536178D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225026913503825 0.1215678325D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.225026913496549 0.9592985462D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.225026913526563 0.6189122104D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225026913496549 0.2958389533D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225026913501551 0.5027241290D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225026913511101 0.9855645189D-09 + current occupation vector + 28 13 + 28 13 + 27 -1713.225026913513375 0.1779013381D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.225026913510646 0.6881379910D-09 + current occupation vector + 28 13 + 28 13 + 29 -1713.225026913517468 0.8778138216D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225026913526563 0.5763274302D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.225026913509737 0.6750910941D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225026913524289 0.4691038669D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225026913515649 0.2801545662D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225026913521560 0.2021987022D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.225026913521106 0.2011648625D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000782 + E(SCF)= -1713.225026913513375 0.8688338937D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597811689 -7111.9612107275 A1 A' (1) + 2 2 -31.9276748755 -868.7962021078 A1 A' (1) + 3 3 -27.4138589282 -745.9690257678 A1 A' (1) + 4 98 -27.4039256142 -745.6987265525 E A'' (2) + 5 4 -27.4039256142 -745.6987265524 E A' (1) + 6 5 -20.6690656503 -562.4338699305 A1 A' (1) + 7 6 -20.6659629293 -562.3494405986 A' (1) + 8 99 -20.6659629293 -562.3494405986 A'' (2) + 9 7 -20.6659625451 -562.3494301443 A' (1) + 10 8 -11.3955791952 -310.0894745453 A1 A' (1) + 11 9 -11.3953038400 -310.0819817508 A' (1) + 12 100 -11.3953038400 -310.0819817508 A'' (2) + 13 10 -11.3953035642 -310.0819742448 A' (1) + 14 11 -4.1165506482 -112.0170379742 A1 A' (1) + 15 12 -2.7059033050 -73.6313722744 A1 A' (1) + 16 101 -2.6940027447 -73.3075415672 E A'' (2) + 17 13 -2.6940027447 -73.3075415671 E A' (1) + 18 14 -1.5060557353 -40.9818600339 A1 A' (1) + 19 15 -1.5034728496 -40.9115761408 A' (1) + 20 102 -1.5034728496 -40.9115761408 A'' (2) + 21 16 -1.5034714178 -40.9115371804 A' (1) + 22 17 -0.8384743278 -22.8160464046 A1 A' (1) + 23 18 -0.8064236555 -21.9439032725 E A' (1) + 24 103 -0.8064236555 -21.9439032725 E A'' (2) + 25 19 -0.8028584126 -21.8468880819 A1 A' (1) + 26 20 -0.7029250286 -19.1275624557 A1 A' (1) + 27 21 -0.6549368889 -17.8217387862 E A' (1) + 28 104 -0.6549368889 -17.8217387862 E A'' (2) + 29 105 -0.6410967457 -17.4451293429 E A'' (2) + 30 22 -0.6410967457 -17.4451293429 E A' (1) + 31 23 -0.6359468949 -17.3049947791 A1 A' (1) + 32 106 -0.6316170429 -17.1871735167 A2 A'' (2) + 33 24 -0.6297983153 -17.1376834235 E A' (1) + 34 107 -0.6297983153 -17.1376834235 E A'' (2) + 35 25 -0.6159369158 -16.7604955647 E A' (1) + 36 108 -0.6159369157 -16.7604955647 E A'' (2) + 37 26 -0.5995928631 -16.3157512810 A1 A' (1) + 38 27 -0.4907693688 -13.3545134549 E A' (1) + 39 109 -0.4907693688 -13.3545134549 E A'' (2) + 40 110 -0.3328622904 -9.0576434032 E A'' (2) + 41 28 -0.3328622904 -9.0576434031 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242223656 0.6591240770 A1 A' (1) + 43 30 0.0880186764 2.3951099506 A1 A' (1) + 44 31 0.1085034038 2.9525277213 E A' (1) + 45 111 0.1085034038 2.9525277213 E A'' (2) + 46 32 0.1143460379 3.1115138788 E A' (1) + 47 112 0.1143460379 3.1115138788 E A'' (2) + 48 33 0.1324016634 3.6028324266 A1 A' (1) + 49 113 0.1376580416 3.7458657468 A2 A'' (2) + 50 114 0.1542437447 4.1971856750 E A'' (2) + 51 34 0.1542437447 4.1971856750 E A' (1) + 52 35 0.1930617819 5.2534781658 E A' (1) + 53 115 0.1930617819 5.2534781659 E A'' (2) + 54 36 0.2548330578 6.9343600401 A1 A' (1) + 55 37 0.3018260104 8.2131032896 A1 A' (1) + 56 38 0.3649667104 9.9312490840 E A' (1) + 57 116 0.3649667104 9.9312490844 E A'' (2) + 58 39 0.3912290124 10.6458826544 E A' (1) + 59 117 0.3912290124 10.6458826547 E A'' (2) + 60 40 0.3950548793 10.7499897844 A1 A' (1) + 61 41 0.5186163529 14.1122684170 A1 A' (1) + 62 42 0.5368939516 14.6096271623 A1 A' (1) + 63 43 0.5380852950 14.6420452650 E A' (1) + 64 118 0.5380852951 14.6420452656 E A'' (2) + 65 44 0.6499307644 17.6855152144 E A' (1) + 66 119 0.6499307645 17.6855152155 E A'' (2) + 67 45 0.6748319757 18.3631116207 A1 A' (1) + 68 120 0.7209963277 19.6193075025 E A'' (2) + 69 46 0.7209963277 19.6193075025 E A' (1) + 70 121 0.7719262230 21.0051804103 A2 A'' (2) + 71 47 0.7802885105 21.2327298213 A1 A' (1) + 72 122 0.7959845335 21.6598403213 E A'' (2) + 73 48 0.7959845335 21.6598403213 E A' (1) + 74 49 0.8287585784 22.5516674221 A1 A' (1) + 75 50 0.8688660268 23.6430465777 E A' (1) + 76 123 0.8688660268 23.6430465781 E A'' (2) + 77 51 0.9102549137 24.7692954478 A1 A' (1) + 78 52 0.9234306639 25.1278258381 E A' (1) + 79 124 0.9234306639 25.1278258387 E A'' (2) + 80 53 0.9917137395 26.9859027895 A1 A' (1) + 81 54 1.0194834708 27.7415555947 E A' (1) + 82 125 1.0194834708 27.7415555948 E A'' (2) + 83 55 1.0199941320 27.7554513907 A1 A' (1) + 84 56 1.1773565300 32.0374999354 A1 A' (1) + 85 57 1.2289143251 33.4404588660 E A' (1) + 86 126 1.2289143251 33.4404588664 E A'' (2) + 87 58 1.2447799838 33.8721853866 E A' (1) + 88 127 1.2447799838 33.8721853866 E A'' (2) + 89 128 1.2814968971 34.8713033923 E A'' (2) + 90 59 1.2814968971 34.8713033923 E A' (1) + 91 129 1.2881551202 35.0524828541 A2 A'' (2) + 92 60 1.2899045215 35.1000864850 A1 A' (1) + 93 61 1.2972608023 35.3002610616 E A' (1) + 94 130 1.2972608023 35.3002610617 E A'' (2) + 95 131 1.3182975076 35.8726989148 A2 A'' (2) + 96 62 1.3281167920 36.1398952276 A1 A' (1) + 97 63 1.3538976568 36.8414282234 E A' (1) + 98 132 1.3538976568 36.8414282235 E A'' (2) + 99 133 1.4075982939 38.3026968483 E A'' (2) + 100 64 1.4075982939 38.3026968483 E A' (1) + 101 134 1.4345287096 39.0355107162 E A'' (2) + 102 65 1.4345287096 39.0355107162 E A' (1) + 103 135 1.4458527040 39.3436522684 A2 A'' (2) + 104 66 1.4811014663 40.3028198550 E A' (1) + 105 136 1.4811014664 40.3028198552 E A'' (2) + 106 67 1.5453905890 42.0522158188 A1 A' (1) + 107 68 1.5647304823 42.5784810727 E A' (1) + 108 137 1.5647304825 42.5784810782 E A'' (2) + 109 69 1.5749315854 42.8560671983 A1 A' (1) + 110 70 1.6901970522 45.9926000082 E A' (1) + 111 138 1.6901970522 45.9926000084 E A'' (2) + 112 71 1.7087056762 46.4962452738 A1 A' (1) + 113 72 1.7865325521 48.6140222308 E A' (1) + 114 139 1.7865325521 48.6140222310 E A'' (2) + 115 73 1.8075862859 49.1869234549 A1 A' (1) + 116 74 2.1029197456 57.2233554575 A1 A' (1) + 117 75 2.1070288079 57.3351687258 E A' (1) + 118 140 2.1070288079 57.3351687259 E A'' (2) + 119 76 2.1229043884 57.7671652345 A1 A' (1) + 120 141 2.1865009376 59.4977153165 E A'' (2) + 121 77 2.1865009376 59.4977153165 E A' (1) + 122 78 2.3136122906 62.9565910774 A1 A' (1) + 123 79 2.3975496315 65.2406422424 E A' (1) + 124 142 2.3975496315 65.2406422434 E A'' (2) + 125 80 2.8465647582 77.4589650071 A1 A' (1) + 126 143 2.9346672567 79.8563558737 A2 A'' (2) + 127 81 2.9358784541 79.8893142311 E A' (1) + 128 144 2.9358784541 79.8893142311 E A'' (2) + 129 82 2.9385074739 79.9608534949 E A' (1) + 130 145 2.9385074739 79.9608534949 E A'' (2) + 131 146 2.9392278730 79.9804565520 E A'' (2) + 132 83 2.9392278730 79.9804565520 E A' (1) + 133 84 2.9525874834 80.3439900339 A1 A' (1) + 134 85 3.0598890529 83.2638141807 A1 A' (1) + 135 147 3.0639330308 83.3738564128 E A'' (2) + 136 86 3.0639330308 83.3738564130 E A' (1) + 137 148 3.2318427849 87.9429131072 A2 A'' (2) + 138 87 3.2951719884 89.6661883452 E A' (1) + 139 149 3.2951719884 89.6661883452 E A'' (2) + 140 88 3.4800507560 94.6969953735 E A' (1) + 141 150 3.4800507560 94.6969953735 E A'' (2) + 142 89 3.4843488599 94.8139527254 A1 A' (1) + 143 151 3.5599922931 96.8723151884 E A'' (2) + 144 90 3.5599922931 96.8723151885 E A' (1) + 145 152 3.7350308811 101.6353573156 E A'' (2) + 146 91 3.7350308811 101.6353573156 E A' (1) + 147 92 3.8270732233 104.1399567781 A1 A' (1) + 148 93 3.8456021828 104.6441554005 E A' (1) + 149 153 3.8456021828 104.6441554005 E A'' (2) + 150 94 3.8469817628 104.6816956806 A1 A' (1) + 151 154 3.9331361143 107.0260747711 A2 A'' (2) + 152 155 4.1591219369 113.1754616314 E A'' (2) + 153 95 4.1591219369 113.1754616314 E A' (1) + 154 96 4.2895902169 116.7256840220 A1 A' (1) + 155 97 4.4943273873 122.2968656614 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 79.95/ 11.34 seconds. +--executable xvscf finished with status 0 in 11.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11920197 AO integrals were read. + 7477359 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647596 AO integrals were read. + 5301323 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14783595 AO integrals were read. + 10289493 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5060557 1 70 2.1029197 1 + 2 -1.5034728 1 71 2.1070288 1 + 3 -1.5034714 1 72 2.1229044 1 + 4 -0.8384743 1 73 2.1865009 1 + 5 -0.8064237 1 74 2.3136123 1 + 6 -0.8028584 1 75 2.3975496 1 + 7 -0.7029250 1 76 2.8465648 1 + 8 -0.6549369 1 77 2.9358785 1 + 9 -0.6410967 1 78 2.9385075 1 + 10 -0.6359469 1 79 2.9392279 1 + 11 -0.6297983 1 80 2.9525875 1 + 12 -0.6159369 1 81 3.0598891 1 + 13 -0.5995929 1 82 3.0639330 1 + 14 -0.4907694 1 83 3.2951720 1 + 15 -0.3328623 1 84 3.4800508 1 + 16 -1.5034728 2 85 3.4843489 1 + 17 -0.8064237 2 86 3.5599923 1 + 18 -0.6549369 2 87 3.7350309 1 + 19 -0.6410967 2 88 3.8270732 1 + 20 -0.6316170 2 89 3.8456022 1 + 21 -0.6297983 2 90 3.8469818 1 + 22 -0.6159369 2 91 4.1591219 1 + 23 -0.4907694 2 92 4.2895902 1 + 24 -0.3328623 2 93 4.4943274 1 + 25 0.0242224 1 94 0.1085034 2 + 26 0.0880187 1 95 0.1143460 2 + 27 0.1085034 1 96 0.1376580 2 + 28 0.1143460 1 97 0.1542437 2 + 29 0.1324017 1 98 0.1930618 2 + 30 0.1542437 1 99 0.3649667 2 + 31 0.1930618 1 100 0.3912290 2 + 32 0.2548331 1 101 0.5380853 2 + 33 0.3018260 1 102 0.6499308 2 + 34 0.3649667 1 103 0.7209963 2 + 35 0.3912290 1 104 0.7719262 2 + 36 0.3950549 1 105 0.7959845 2 + 37 0.5186164 1 106 0.8688660 2 + 38 0.5368940 1 107 0.9234307 2 + 39 0.5380853 1 108 1.0194835 2 + 40 0.6499308 1 109 1.2289143 2 + 41 0.6748320 1 110 1.2447800 2 + 42 0.7209963 1 111 1.2814969 2 + 43 0.7802885 1 112 1.2881551 2 + 44 0.7959845 1 113 1.2972608 2 + 45 0.8287586 1 114 1.3182975 2 + 46 0.8688660 1 115 1.3538977 2 + 47 0.9102549 1 116 1.4075983 2 + 48 0.9234307 1 117 1.4345287 2 + 49 0.9917137 1 118 1.4458527 2 + 50 1.0194835 1 119 1.4811015 2 + 51 1.0199941 1 120 1.5647305 2 + 52 1.1773565 1 121 1.6901971 2 + 53 1.2289143 1 122 1.7865326 2 + 54 1.2447800 1 123 2.1070288 2 + 55 1.2814969 1 124 2.1865009 2 + 56 1.2899045 1 125 2.3975496 2 + 57 1.2972608 1 126 2.9346673 2 + 58 1.3281168 1 127 2.9358785 2 + 59 1.3538977 1 128 2.9385075 2 + 60 1.4075983 1 129 2.9392279 2 + 61 1.4345287 1 130 3.0639330 2 + 62 1.4811015 1 131 3.2318428 2 + 63 1.5453906 1 132 3.2951720 2 + 64 1.5647305 1 133 3.4800508 2 + 65 1.5749316 1 134 3.5599923 2 + 66 1.6901971 1 135 3.7350309 2 + 67 1.7087057 1 136 3.8456022 2 + 68 1.7865326 1 137 3.9331361 2 + 69 1.8075863 1 138 4.1591219 2 +------------------------------------------------------------------------ + -1.5060557352579431 -1.5034728495573706 -1.5034714177892385 -0.83847432779017084 -0.80642365549450412 -0.80285841262814883 -0.70292502863644613 -0.65493688888183721 -0.64109674566901997 -0.63594689489647926 -0.62979831534539266 -0.61593691575002785 -0.59959286307402493 -0.49076936878359151 -0.33286229038644394 -1.5034728495568093 -0.80642365549414274 -0.65493688888166623 -0.64109674566943575 -0.63161704291283738 -0.62979831534513953 -0.61593691574990472 -0.49076936878329175 -0.33286229038884269 2.4222365594442352E-002 8.8018676424730602E-002 0.10850340380911716 0.11434603794392538 0.13240166343877857 0.15424374473406788 0.19306178185064835 0.25483305784640375 0.30182601041978402 0.36496671036715433 0.39122901242710778 0.39505487928965372 0.51861635292763353 0.53689395160579723 0.53808529503178126 0.64993076443049780 0.67483197567449549 0.72099632768023247 0.78028851048195169 0.79598453349183307 0.82875857837275879 0.86886602677186942 0.91025491367650224 0.92343066387748662 0.99171373953301212 1.0194834708296254 1.0199941319679566 1.1773565299663229 1.2289143250979579 1.2447799837557623 1.2814968970793850 1.2899045215410825 1.2972608023144663 1.3281167920204389 1.3538976567963661 1.4075982938924971 1.4345287096348986 1.4811014663455910 1.5453905889546522 1.5647304823423562 1.5749315853713852 1.6901970521711764 1.7087056762340180 1.7865325520644735 1.8075862859270935 2.1029197456214237 2.1070288078683377 2.1229043884081111 2.1865009375652891 2.3136122905611658 2.3975496314687494 2.8465647581562070 2.9358784541275891 2.9385074738562045 2.9392278729946315 2.9525874834384940 3.0598890529277325 3.0639330307986641 3.2951719883976569 3.4800507560184020 3.4843488598732959 3.5599922930959558 3.7350308810675021 3.8270732232653502 3.8456021828156972 3.8469817628084000 4.1591219368670327 4.2895902169378859 4.4943273873163632 0.10850340381055722 0.11434603794475232 0.13765804155295258 0.15424374473298830 0.19306178185181233 0.36496671037886563 0.39122901243998326 0.53808529505315639 0.64993076447087839 0.72099632767986210 0.77192622299074964 0.79598453349099296 0.86886602678403702 0.92343066390080131 1.0194834708320641 1.2289143251146313 1.2447799837558984 1.2814968970791503 1.2881551201883368 1.2972608023185255 1.3182975076092027 1.3538976567973853 1.4075982938922702 1.4345287096347017 1.4458527039977720 1.4811014663528341 1.5647304825432262 1.6901970521775129 1.7865325520721411 2.1070288078724859 2.1865009375651820 2.3975496315035958 2.9346672567083418 2.9358784541276646 2.9385074738563675 2.9392278729946115 3.0639330307920880 3.2318427848533791 3.2951719883978350 3.4800507560186054 3.5599922930933192 3.7350308810672468 3.8456021828161364 3.9331361143164658 4.1591219368641674 + @CHECKOUT-I, Total execution time (CPU/WALL): 149.83/ 21.60 seconds. +--executable xvtran finished with status 0 in 21.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774668 + PPPH 8991751 + PPHH 1877917 + PHPH 988411 + PHHH 412553 + HHHH 22875 + + TOTAL 23068175 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225026913513 a.u. + E2(AA) = -0.273604195906 a.u. + E2(AB) = -1.215256041305 a.u. + E2(TOT) = -1.762464433118 a.u. + Total MP2 energy = -1714.987491346631 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07795 [ 24 24 97 97]-0.07795 [ 24 15 97 30]-0.05469 +[ 15 24 30 97]-0.05469 [ 23 15 94 30] 0.04236 [ 15 23 30 94] 0.04236 +[ 24 14 97 27] 0.04236 [ 14 24 27 97] 0.04236 [ 24 24 97 95]-0.04221 +[ 24 24 95 97]-0.04221 [ 15 15 30 28]-0.04221 [ 15 15 28 30]-0.04221 +[ 24 23 97 94] 0.03915 [ 23 24 94 97] 0.03915 [ 15 14 30 27] 0.03915 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865958790. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.92/ 3.03 seconds. +--executable xintprc finished with status 0 in 3.06 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762464433118 a.u. + The total correlation energy is -1.417231830871 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98385350E-01. + Largest element of DIIS residual : 0.98385350E-01. + The total correlation energy is -1.726400689877 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85762854E-01. + Largest element of DIIS residual : 0.20251649E-01. + The total correlation energy is -1.600186548032 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36884663E-01. + Largest element of DIIS residual : 0.17679948E-01. + The total correlation energy is -1.604490592922 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10820289E-01. + Largest element of DIIS residual : 0.75211876E-02. + The total correlation energy is -1.623711738725 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38546393E-02. + Largest element of DIIS residual : 0.35749388E-02. + The total correlation energy is -1.624859949773 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36448728E-02. + Largest element of DIIS residual : 0.25817119E-02. + The total correlation energy is -1.625858025647 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13176300E-02. + Largest element of DIIS residual : 0.86017918E-03. + The total correlation energy is -1.627731185606 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79913547E-03. + Largest element of DIIS residual : -0.39875306E-03. + The total correlation energy is -1.627225901612 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27801596E-03. + Largest element of DIIS residual : -0.17343511E-03. + The total correlation energy is -1.627150152737 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18441525E-03. + Largest element of DIIS residual : 0.11309598E-03. + The total correlation energy is -1.627324398665 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81244268E-04. + Largest element of DIIS residual : 0.77058025E-04. + The total correlation energy is -1.627219475614 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51727011E-04. + Largest element of DIIS residual : 0.32780315E-04. + The total correlation energy is -1.627266865246 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27658929E-04. + Largest element of DIIS residual : -0.21723496E-04. + The total correlation energy is -1.627282919719 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12568477E-04. + Largest element of DIIS residual : 0.11859193E-04. + The total correlation energy is -1.627270193960 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13440643E-04. + Largest element of DIIS residual : -0.72322214E-05. + The total correlation energy is -1.627270940798 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79496714E-05. + Largest element of DIIS residual : 0.44978109E-05. + The total correlation energy is -1.627276448547 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44392780E-05. + Largest element of DIIS residual : 0.35741318E-05. + The total correlation energy is -1.627269987094 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22713294E-05. + Largest element of DIIS residual : -0.19848408E-05. + The total correlation energy is -1.627272731076 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19872917E-05. + Largest element of DIIS residual : -0.17455809E-05. + The total correlation energy is -1.627272057601 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94636223E-06. + Largest element of DIIS residual : -0.91147143E-06. + The total correlation energy is -1.627271237104 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95122966E-06. + Largest element of DIIS residual : -0.59577077E-06. + The total correlation energy is -1.627271001931 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37263474E-06. + Largest element of DIIS residual : -0.32298672E-06. + The total correlation energy is -1.627271195295 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21775866E-06. + Largest element of DIIS residual : -0.14163712E-06. + The total correlation energy is -1.627270757628 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92217642E-07. + Largest element of DIIS residual : 0.15217485E-06. + The total correlation energy is -1.627270954042 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17221373E-06. + Largest element of DIIS residual : -0.76151249E-07. + The total correlation energy is -1.627270850280 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51553179E-07. + Largest element of DIIS residual : 0.64212463E-07. + The total correlation energy is -1.627270817362 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67809390E-07. + Largest element of DIIS residual : -0.34748780E-07. + The total correlation energy is -1.627270825723 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29490557E-07. + Largest element of DIIS residual : 0.29530993E-07. + The total correlation energy is -1.627270850682 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19788700E-07. + Largest element of DIIS residual : 0.17131227E-07. + The total correlation energy is -1.627270832164 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16463949E-07. + Largest element of DIIS residual : 0.18293305E-07. + The total correlation energy is -1.627270851962 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.78743056E-08. + Largest element of DIIS residual : 0.71543858E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627270847605 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11095 [ 14 27 ] 0.11095 [ 13 33 ] 0.08143 +[ 13 25 ] 0.07029 [ 14 28 ]-0.06732 [ 23 95 ]-0.06732 +[ 13 32 ]-0.06680 [ 10 32 ] 0.05084 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04778 [ 8 27 ]-0.04778 [ 13 36 ] 0.04583 +[ 8 28 ] 0.04560 [ 18 95 ] 0.04560 [ 10 33 ]-0.04394 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3074372530. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05829 [ 24 24 97 97]-0.05829 [ 23 23 94 94]-0.03343 +[ 14 14 27 27]-0.03343 [ 24 24 97 95]-0.02980 [ 24 24 95 97]-0.02980 +[ 15 15 30 28]-0.02980 [ 15 15 28 30]-0.02980 [ 23 15 94 30] 0.02890 +[ 15 23 30 94] 0.02890 [ 24 14 97 27] 0.02890 [ 14 24 27 97] 0.02890 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02839 [ 15 24 30 97]-0.02839 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805861342. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762464433118 -1714.987491346631 DIIS + 1 -1.417231830871 -1714.642258744385 DIIS + 2 -1.726400689877 -1714.951427603390 DIIS + 3 -1.600186548032 -1714.825213461545 DIIS + 4 -1.604490592922 -1714.829517506435 DIIS + 5 -1.623711738725 -1714.848738652238 DIIS + 6 -1.624859949773 -1714.849886863287 DIIS + 7 -1.625858025647 -1714.850884939160 DIIS + 8 -1.627731185606 -1714.852758099119 DIIS + 9 -1.627225901612 -1714.852252815125 DIIS + 10 -1.627150152737 -1714.852177066251 DIIS + 11 -1.627324398665 -1714.852351312179 DIIS + 12 -1.627219475614 -1714.852246389127 DIIS + 13 -1.627266865246 -1714.852293778760 DIIS + 14 -1.627282919719 -1714.852309833233 DIIS + 15 -1.627270193960 -1714.852297107473 DIIS + 16 -1.627270940798 -1714.852297854311 DIIS + 17 -1.627276448547 -1714.852303362060 DIIS + 18 -1.627269987094 -1714.852296900608 DIIS + 19 -1.627272731076 -1714.852299644590 DIIS + 20 -1.627272057601 -1714.852298971114 DIIS + 21 -1.627271237104 -1714.852298150617 DIIS + 22 -1.627271001931 -1714.852297915445 DIIS + 23 -1.627271195295 -1714.852298108808 DIIS + 24 -1.627270757628 -1714.852297671142 DIIS + 25 -1.627270954042 -1714.852297867555 DIIS + 26 -1.627270850280 -1714.852297763793 DIIS + 27 -1.627270817362 -1714.852297730875 DIIS + 28 -1.627270825723 -1714.852297739236 DIIS + 29 -1.627270850682 -1714.852297764196 DIIS + 30 -1.627270832164 -1714.852297745677 DIIS + 31 -1.627270847605 -1714.852297761118 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852297761118 + E(CCSD + T(CCSD)) = -1714.982821810611 + E(CCSD(T)) = -1714.949093611621 + @CHECKOUT-I, Total execution time (CPU/WALL): 29282.39/ 935.45 seconds. +--executable xvcc finished with status 0 in 935.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.62832812E-01. + Largest element of DIIS residual : -0.62832812E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.57798849E-01. + Largest element of DIIS residual : -0.73847739E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71452273E-02. + Largest element of DIIS residual : 0.24016925E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17204519E-02. + Largest element of DIIS residual : -0.18030176E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71019060E-03. + Largest element of DIIS residual : 0.58502408E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47056019E-03. + Largest element of DIIS residual : -0.43628920E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20135537E-03. + Largest element of DIIS residual : -0.15487371E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89763863E-04. + Largest element of DIIS residual : 0.80325867E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51474712E-04. + Largest element of DIIS residual : -0.50019167E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27001133E-04. + Largest element of DIIS residual : 0.26775431E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19231366E-04. + Largest element of DIIS residual : -0.14692159E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76051072E-05. + Largest element of DIIS residual : -0.43367463E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59319788E-05. + Largest element of DIIS residual : -0.44965393E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30032002E-05. + Largest element of DIIS residual : -0.37344173E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18293928E-05. + Largest element of DIIS residual : -0.14263510E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13982563E-05. + Largest element of DIIS residual : -0.94919388E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54207188E-06. + Largest element of DIIS residual : -0.37555747E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33807995E-06. + Largest element of DIIS residual : -0.30467505E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20821512E-06. + Largest element of DIIS residual : -0.15072884E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18939468E-06. + Largest element of DIIS residual : 0.15086591E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.52776184E-07. + Largest element of DIIS residual : -0.46737149E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31885152E-07. + Largest element of DIIS residual : 0.17415098E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16703678E-07. + Largest element of DIIS residual : -0.14573324E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.87919049E-08. + Largest element of DIIS residual : -0.86241554E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2087.45/ 72.66 seconds. +--executable xlambda finished with status 0 in 72.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.008 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225026913513375 0.0000000000D+00 + + + calling reload -8881436373918 -8881436374073 -8881436343429 -8881436319404 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000782 + E(SCF)= -1713.225026913513375 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597811689 -7111.9612107275 A1 A' (1) + 2 2 -31.9276748755 -868.7962021078 A1 A' (1) + 3 3 -27.4138589282 -745.9690257678 A1 A' (1) + 4 98 -27.4039256142 -745.6987265525 E A'' (2) + 5 4 -27.4039256142 -745.6987265524 E A' (1) + 6 5 -20.6690656503 -562.4338699305 A1 A' (1) + 7 6 -20.6659629293 -562.3494405986 A' (1) + 8 99 -20.6659629293 -562.3494405986 A'' (2) + 9 7 -20.6659625451 -562.3494301443 A' (1) + 10 8 -11.3955791952 -310.0894745453 A1 A' (1) + 11 9 -11.3953038400 -310.0819817508 A' (1) + 12 100 -11.3953038400 -310.0819817508 A'' (2) + 13 10 -11.3953035642 -310.0819742448 A' (1) + 14 11 -4.1165506482 -112.0170379742 A1 A' (1) + 15 12 -2.7059033050 -73.6313722744 A1 A' (1) + 16 101 -2.6940027447 -73.3075415672 E A'' (2) + 17 13 -2.6940027447 -73.3075415671 E A' (1) + 18 14 -1.5060557353 -40.9818600339 A1 A' (1) + 19 15 -1.5034728496 -40.9115761408 A' (1) + 20 102 -1.5034728496 -40.9115761408 A'' (2) + 21 16 -1.5034714178 -40.9115371804 A' (1) + 22 17 -0.8384743278 -22.8160464046 A1 A' (1) + 23 18 -0.8064236555 -21.9439032725 E A' (1) + 24 103 -0.8064236555 -21.9439032725 E A'' (2) + 25 19 -0.8028584126 -21.8468880819 A1 A' (1) + 26 20 -0.7029250286 -19.1275624557 A1 A' (1) + 27 21 -0.6549368889 -17.8217387862 E A' (1) + 28 104 -0.6549368889 -17.8217387862 E A'' (2) + 29 105 -0.6410967457 -17.4451293429 E A'' (2) + 30 22 -0.6410967457 -17.4451293429 E A' (1) + 31 23 -0.6359468949 -17.3049947791 A1 A' (1) + 32 106 -0.6316170429 -17.1871735167 A2 A'' (2) + 33 24 -0.6297983153 -17.1376834235 E A' (1) + 34 107 -0.6297983153 -17.1376834235 E A'' (2) + 35 25 -0.6159369158 -16.7604955647 E A' (1) + 36 108 -0.6159369157 -16.7604955647 E A'' (2) + 37 26 -0.5995928631 -16.3157512810 A1 A' (1) + 38 27 -0.4907693688 -13.3545134549 E A' (1) + 39 109 -0.4907693688 -13.3545134549 E A'' (2) + 40 110 -0.3328622904 -9.0576434032 E A'' (2) + 41 28 -0.3328622904 -9.0576434031 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242223656 0.6591240770 A1 A' (1) + 43 30 0.0880186764 2.3951099506 A1 A' (1) + 44 31 0.1085034038 2.9525277213 E A' (1) + 45 111 0.1085034038 2.9525277213 E A'' (2) + 46 32 0.1143460379 3.1115138788 E A' (1) + 47 112 0.1143460379 3.1115138788 E A'' (2) + 48 33 0.1324016634 3.6028324266 A1 A' (1) + 49 113 0.1376580416 3.7458657468 A2 A'' (2) + 50 114 0.1542437447 4.1971856750 E A'' (2) + 51 34 0.1542437447 4.1971856750 E A' (1) + 52 35 0.1930617819 5.2534781658 E A' (1) + 53 115 0.1930617819 5.2534781659 E A'' (2) + 54 36 0.2548330578 6.9343600401 A1 A' (1) + 55 37 0.3018260104 8.2131032896 A1 A' (1) + 56 38 0.3649667104 9.9312490840 E A' (1) + 57 116 0.3649667104 9.9312490844 E A'' (2) + 58 39 0.3912290124 10.6458826544 E A' (1) + 59 117 0.3912290124 10.6458826547 E A'' (2) + 60 40 0.3950548793 10.7499897844 A1 A' (1) + 61 41 0.5186163529 14.1122684170 A1 A' (1) + 62 42 0.5368939516 14.6096271623 A1 A' (1) + 63 43 0.5380852950 14.6420452650 E A' (1) + 64 118 0.5380852951 14.6420452656 E A'' (2) + 65 44 0.6499307644 17.6855152144 E A' (1) + 66 119 0.6499307645 17.6855152155 E A'' (2) + 67 45 0.6748319757 18.3631116207 A1 A' (1) + 68 120 0.7209963277 19.6193075025 E A'' (2) + 69 46 0.7209963277 19.6193075025 E A' (1) + 70 121 0.7719262230 21.0051804103 A2 A'' (2) + 71 47 0.7802885105 21.2327298213 A1 A' (1) + 72 122 0.7959845335 21.6598403213 E A'' (2) + 73 48 0.7959845335 21.6598403213 E A' (1) + 74 49 0.8287585784 22.5516674221 A1 A' (1) + 75 50 0.8688660268 23.6430465777 E A' (1) + 76 123 0.8688660268 23.6430465781 E A'' (2) + 77 51 0.9102549137 24.7692954478 A1 A' (1) + 78 52 0.9234306639 25.1278258381 E A' (1) + 79 124 0.9234306639 25.1278258387 E A'' (2) + 80 53 0.9917137395 26.9859027895 A1 A' (1) + 81 54 1.0194834708 27.7415555947 E A' (1) + 82 125 1.0194834708 27.7415555948 E A'' (2) + 83 55 1.0199941320 27.7554513907 A1 A' (1) + 84 56 1.1773565300 32.0374999354 A1 A' (1) + 85 57 1.2289143251 33.4404588660 E A' (1) + 86 126 1.2289143251 33.4404588664 E A'' (2) + 87 58 1.2447799838 33.8721853866 E A' (1) + 88 127 1.2447799838 33.8721853866 E A'' (2) + 89 128 1.2814968971 34.8713033923 E A'' (2) + 90 59 1.2814968971 34.8713033923 E A' (1) + 91 129 1.2881551202 35.0524828541 A2 A'' (2) + 92 60 1.2899045215 35.1000864850 A1 A' (1) + 93 61 1.2972608023 35.3002610616 E A' (1) + 94 130 1.2972608023 35.3002610617 E A'' (2) + 95 131 1.3182975076 35.8726989148 A2 A'' (2) + 96 62 1.3281167920 36.1398952276 A1 A' (1) + 97 63 1.3538976568 36.8414282234 E A' (1) + 98 132 1.3538976568 36.8414282235 E A'' (2) + 99 133 1.4075982939 38.3026968483 E A'' (2) + 100 64 1.4075982939 38.3026968483 E A' (1) + 101 134 1.4345287096 39.0355107162 E A'' (2) + 102 65 1.4345287096 39.0355107162 E A' (1) + 103 135 1.4458527040 39.3436522684 A2 A'' (2) + 104 66 1.4811014663 40.3028198550 E A' (1) + 105 136 1.4811014664 40.3028198552 E A'' (2) + 106 67 1.5453905890 42.0522158188 A1 A' (1) + 107 68 1.5647304823 42.5784810727 E A' (1) + 108 137 1.5647304825 42.5784810782 E A'' (2) + 109 69 1.5749315854 42.8560671983 A1 A' (1) + 110 70 1.6901970522 45.9926000082 E A' (1) + 111 138 1.6901970522 45.9926000084 E A'' (2) + 112 71 1.7087056762 46.4962452738 A1 A' (1) + 113 72 1.7865325521 48.6140222308 E A' (1) + 114 139 1.7865325521 48.6140222310 E A'' (2) + 115 73 1.8075862859 49.1869234549 A1 A' (1) + 116 74 2.1029197456 57.2233554575 A1 A' (1) + 117 75 2.1070288079 57.3351687258 E A' (1) + 118 140 2.1070288079 57.3351687259 E A'' (2) + 119 76 2.1229043884 57.7671652345 A1 A' (1) + 120 141 2.1865009376 59.4977153165 E A'' (2) + 121 77 2.1865009376 59.4977153165 E A' (1) + 122 78 2.3136122906 62.9565910774 A1 A' (1) + 123 79 2.3975496315 65.2406422424 E A' (1) + 124 142 2.3975496315 65.2406422434 E A'' (2) + 125 80 2.8465647582 77.4589650071 A1 A' (1) + 126 143 2.9346672567 79.8563558737 A2 A'' (2) + 127 81 2.9358784541 79.8893142311 E A' (1) + 128 144 2.9358784541 79.8893142311 E A'' (2) + 129 82 2.9385074739 79.9608534949 E A' (1) + 130 145 2.9385074739 79.9608534949 E A'' (2) + 131 146 2.9392278730 79.9804565520 E A'' (2) + 132 83 2.9392278730 79.9804565520 E A' (1) + 133 84 2.9525874834 80.3439900339 A1 A' (1) + 134 85 3.0598890529 83.2638141807 A1 A' (1) + 135 147 3.0639330308 83.3738564128 E A'' (2) + 136 86 3.0639330308 83.3738564130 E A' (1) + 137 148 3.2318427849 87.9429131072 A2 A'' (2) + 138 87 3.2951719884 89.6661883452 E A' (1) + 139 149 3.2951719884 89.6661883452 E A'' (2) + 140 88 3.4800507560 94.6969953735 E A' (1) + 141 150 3.4800507560 94.6969953735 E A'' (2) + 142 89 3.4843488599 94.8139527254 A1 A' (1) + 143 151 3.5599922931 96.8723151884 E A'' (2) + 144 90 3.5599922931 96.8723151885 E A' (1) + 145 152 3.7350308811 101.6353573156 E A'' (2) + 146 91 3.7350308811 101.6353573156 E A' (1) + 147 92 3.8270732233 104.1399567781 A1 A' (1) + 148 93 3.8456021828 104.6441554005 E A' (1) + 149 153 3.8456021828 104.6441554005 E A'' (2) + 150 94 3.8469817628 104.6816956806 A1 A' (1) + 151 154 3.9331361143 107.0260747711 A2 A'' (2) + 152 155 4.1591219369 113.1754616314 E A'' (2) + 153 95 4.1591219369 113.1754616314 E A' (1) + 154 96 4.2895902169 116.7256840220 A1 A' (1) + 155 97 4.4943273873 122.2968656614 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.19/ 0.81 seconds. +--executable xvscf finished with status 0 in 0.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11920197 AO integrals were read. + 12752067 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647596 AO integrals were read. + 8130007 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14783595 AO integrals were read. + 15823072 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597812 1 79 1.4811015 1 + 2 -31.9276749 1 80 1.5453906 1 + 3 -27.4138589 1 81 1.5647305 1 + 4 -27.4039256 1 82 1.5749316 1 + 5 -20.6690657 1 83 1.6901971 1 + 6 -20.6659629 1 84 1.7087057 1 + 7 -20.6659625 1 85 1.7865326 1 + 8 -11.3955792 1 86 1.8075863 1 + 9 -11.3953038 1 87 2.1029197 1 + 10 -11.3953036 1 88 2.1070288 1 + 11 -4.1165506 1 89 2.1229044 1 + 12 -2.7059033 1 90 2.1865009 1 + 13 -2.6940027 1 91 2.3136123 1 + 14 -1.5060557 1 92 2.3975496 1 + 15 -1.5034728 1 93 2.8465648 1 + 16 -1.5034714 1 94 2.9358785 1 + 17 -0.8384743 1 95 2.9385075 1 + 18 -0.8064237 1 96 2.9392279 1 + 19 -0.8028584 1 97 2.9525875 1 + 20 -0.7029250 1 98 3.0598891 1 + 21 -0.6549369 1 99 3.0639330 1 + 22 -0.6410967 1 100 3.2951720 1 + 23 -0.6359469 1 101 3.4800508 1 + 24 -0.6297983 1 102 3.4843489 1 + 25 -0.6159369 1 103 3.5599923 1 + 26 -0.5995929 1 104 3.7350309 1 + 27 -0.4907694 1 105 3.8270732 1 + 28 -0.3328623 1 106 3.8456022 1 + 29 -27.4039256 2 107 3.8469818 1 + 30 -20.6659629 2 108 4.1591219 1 + 31 -11.3953038 2 109 4.2895902 1 + 32 -2.6940027 2 110 4.4943274 1 + 33 -1.5034728 2 111 0.1085034 2 + 34 -0.8064237 2 112 0.1143460 2 + 35 -0.6549369 2 113 0.1376580 2 + 36 -0.6410967 2 114 0.1542437 2 + 37 -0.6316170 2 115 0.1930618 2 + 38 -0.6297983 2 116 0.3649667 2 + 39 -0.6159369 2 117 0.3912290 2 + 40 -0.4907694 2 118 0.5380853 2 + 41 -0.3328623 2 119 0.6499308 2 + 42 0.0242224 1 120 0.7209963 2 + 43 0.0880187 1 121 0.7719262 2 + 44 0.1085034 1 122 0.7959845 2 + 45 0.1143460 1 123 0.8688660 2 + 46 0.1324017 1 124 0.9234307 2 + 47 0.1542437 1 125 1.0194835 2 + 48 0.1930618 1 126 1.2289143 2 + 49 0.2548331 1 127 1.2447800 2 + 50 0.3018260 1 128 1.2814969 2 + 51 0.3649667 1 129 1.2881551 2 + 52 0.3912290 1 130 1.2972608 2 + 53 0.3950549 1 131 1.3182975 2 + 54 0.5186164 1 132 1.3538977 2 + 55 0.5368940 1 133 1.4075983 2 + 56 0.5380853 1 134 1.4345287 2 + 57 0.6499308 1 135 1.4458527 2 + 58 0.6748320 1 136 1.4811015 2 + 59 0.7209963 1 137 1.5647305 2 + 60 0.7802885 1 138 1.6901971 2 + 61 0.7959845 1 139 1.7865326 2 + 62 0.8287586 1 140 2.1070288 2 + 63 0.8688660 1 141 2.1865009 2 + 64 0.9102549 1 142 2.3975496 2 + 65 0.9234307 1 143 2.9346673 2 + 66 0.9917137 1 144 2.9358785 2 + 67 1.0194835 1 145 2.9385075 2 + 68 1.0199941 1 146 2.9392279 2 + 69 1.1773565 1 147 3.0639330 2 + 70 1.2289143 1 148 3.2318428 2 + 71 1.2447800 1 149 3.2951720 2 + 72 1.2814969 1 150 3.4800508 2 + 73 1.2899045 1 151 3.5599923 2 + 74 1.2972608 1 152 3.7350309 2 + 75 1.3281168 1 153 3.8456022 2 + 76 1.3538977 1 154 3.9331361 2 + 77 1.4075983 1 155 4.1591219 2 + 78 1.4345287 1 +------------------------------------------------------------------------ + -261.35978116891744 -31.927674875502369 -27.413858928164856 -27.403925614176707 -20.669065650315101 -20.665962929273036 -20.665962545083516 -11.395579195185956 -11.395303840040748 -11.395303564198818 -4.1165506482190599 -2.7059033049521259 -2.6940027447169661 -1.5060557352579431 -1.5034728495573706 -1.5034714177892385 -0.83847432779017084 -0.80642365549450412 -0.80285841262814883 -0.70292502863644613 -0.65493688888183721 -0.64109674566901997 -0.63594689489647926 -0.62979831534539266 -0.61593691575002785 -0.59959286307402493 -0.49076936878359151 -0.33286229038644394 -27.403925614177307 -20.665962929272411 -11.395303840040388 -2.6940027447171291 -1.5034728495568093 -0.80642365549414274 -0.65493688888166623 -0.64109674566943575 -0.63161704291283738 -0.62979831534513953 -0.61593691574990472 -0.49076936878329175 -0.33286229038884269 2.4222365594442352E-002 8.8018676424730602E-002 0.10850340380911716 0.11434603794392538 0.13240166343877857 0.15424374473406788 0.19306178185064835 0.25483305784640375 0.30182601041978402 0.36496671036715433 0.39122901242710778 0.39505487928965372 0.51861635292763353 0.53689395160579723 0.53808529503178126 0.64993076443049780 0.67483197567449549 0.72099632768023247 0.78028851048195169 0.79598453349183307 0.82875857837275879 0.86886602677186942 0.91025491367650224 0.92343066387748662 0.99171373953301212 1.0194834708296254 1.0199941319679566 1.1773565299663229 1.2289143250979579 1.2447799837557623 1.2814968970793850 1.2899045215410825 1.2972608023144663 1.3281167920204389 1.3538976567963661 1.4075982938924971 1.4345287096348986 1.4811014663455910 1.5453905889546522 1.5647304823423562 1.5749315853713852 1.6901970521711764 1.7087056762340180 1.7865325520644735 1.8075862859270935 2.1029197456214237 2.1070288078683377 2.1229043884081111 2.1865009375652891 2.3136122905611658 2.3975496314687494 2.8465647581562070 2.9358784541275891 2.9385074738562045 2.9392278729946315 2.9525874834384940 3.0598890529277325 3.0639330307986641 3.2951719883976569 3.4800507560184020 3.4843488598732959 3.5599922930959558 3.7350308810675021 3.8270732232653502 3.8456021828156972 3.8469817628084000 4.1591219368670327 4.2895902169378859 4.4943273873163632 0.10850340381055722 0.11434603794475232 0.13765804155295258 0.15424374473298830 0.19306178185181233 0.36496671037886563 0.39122901243998326 0.53808529505315639 0.64993076447087839 0.72099632767986210 0.77192622299074964 0.79598453349099296 0.86886602678403702 0.92343066390080131 1.0194834708320641 1.2289143251146313 1.2447799837558984 1.2814968970791503 1.2881551201883368 1.2972608023185255 1.3182975076092027 1.3538976567973853 1.4075982938922702 1.4345287096347017 1.4458527039977720 1.4811014663528341 1.5647304825432262 1.6901970521775129 1.7865325520721411 2.1070288078724859 2.1865009375651820 2.3975496315035958 2.9346672567083418 2.9358784541276646 2.9385074738563675 2.9392278729946115 3.0639330307920880 3.2318427848533791 3.2951719883978350 3.4800507560186054 3.5599922930933192 3.7350308810672468 3.8456021828161364 3.9331361143164658 4.1591219368641674 + @CHECKOUT-I, Total execution time (CPU/WALL): 212.94/ 26.49 seconds. +--executable xvtran finished with status 0 in 26.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774668 + PPPH 15378240 + PPHH 5491609 + PHPH 2842459 + PHHH 2029332 + HHHH 188838 + + TOTAL 36705146 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.63/ 4.20 seconds. +--executable xintprc finished with status 0 in 4.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94255 1.94255 1.94189 1.94189 1.93978 1.93857 + 1.93857 1.93431 1.93317 1.93317 1.91661 1.90714 1.90714 1.87573 + 1.87573 0.12283 0.12283 0.10253 0.10253 0.08690 0.07811 0.07019 + 0.06764 0.06764 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01702 0.01702 0.01235 0.01210 0.01210 0.01170 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00832 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 428.75/ 23.42 seconds. +--executable xdens finished with status 0 in 23.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.32/ 6.47 seconds. +--executable xanti finished with status 0 in 6.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 251.64/ 8.40 seconds. +--executable xbcktrn finished with status 0 in 8.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3711623615 + FE#1 y 0.0000000000 + C #2 x 1.3335296315 + C #2 y -0.0000000000 + C #3 x 0.0100043758 + C #3 y 1.4445465384 + C #3 z -2.5020279985 + C #4 x 0.0050021879 + C #4 y -1.4445465384 + O #5 x -1.6910926831 + O #5 y 0.0000000000 + O #6 x -0.0190705824 + O #6 y -1.7016173491 + O #6 z 2.9472877037 + O #7 x -0.0095352912 + O #7 y 1.7016173491 + + + FE#1 0.3711623615 0.0000000000 0.0000000000 + C #2 1.3335296315 -0.0000000000 0.0000000000 + C #3 1 0.0050021879 0.7222732692 -1.2510139992 + C #3 2 0.0050021879 0.7222732692 1.2510139992 + C #4 0.0050021879 -1.4445465384 0.0000000000 + O #5 -1.6910926831 0.0000000000 0.0000000000 + O #6 1 -0.0095352912 -0.8508086746 1.4736438519 + O #6 2 -0.0095352912 -0.8508086746 -1.4736438519 + O #7 -0.0095352912 1.7016173491 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.1254641020 + FE#1 y -0.0000000005 + C #2 x 4.9272907716 + C #2 y 0.0000000001 + C #3 x -8.4772006993 + C #3 y 2.5930527661 + C #3 z -4.4912991374 + C #4 x -4.2386003496 + C #4 y -2.5930527659 + O #5 x 57.6239574076 + O #5 y -0.0000000000 + O #6 x -5.1399886856 + O #6 y 54.9115587987 + O #6 z -95.1096097621 + O #7 x -2.5699943428 + O #7 y -54.9115587985 + + + FE#1 -42.1254641020 -0.0000000005 0.0000000000 + C #2 4.9272907716 0.0000000001 0.0000000000 + C #3 1 -4.2386003496 1.2965263831 -2.2456495687 + C #3 2 -4.2386003496 1.2965263831 2.2456495687 + C #4 -4.2386003496 -2.5930527659 0.0000000000 + O #5 57.6239574076 -0.0000000000 0.0000000000 + O #6 1 -2.5699943428 27.4557793993 -47.5548048811 + O #6 2 -2.5699943428 27.4557793993 47.5548048811 + O #7 -2.5699943428 -54.9115587985 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1069910664 + FE#1 y 0.0000000000 + C #2 x 0.7088584515 + C #2 y -0.0000000000 + C #3 x -0.0218831774 + C #3 y 0.7103400445 + C #3 z -1.2303450477 + C #4 x -0.0109415887 + C #4 y -0.7103400445 + O #5 x -0.7743642785 + O #5 y 0.0000000000 + O #6 x -0.0057736488 + O #6 y -0.7810063823 + O #6 z 1.3527427353 + O #7 x -0.0028868244 + O #7 y 0.7810063823 + + + FE#1 0.1069910664 0.0000000000 0.0000000000 + C #2 0.7088584515 -0.0000000000 0.0000000000 + C #3 1 -0.0109415887 0.3551700222 -0.6151725238 + C #3 2 -0.0109415887 0.3551700222 0.6151725238 + C #4 -0.0109415887 -0.7103400445 0.0000000000 + O #5 -0.7743642785 0.0000000000 0.0000000000 + O #6 1 -0.0028868244 -0.3905031912 0.6763713676 + O #6 2 -0.0028868244 -0.3905031912 -0.6763713676 + O #7 -0.0028868244 0.7810063823 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85333840 -4.71071715 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.80 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4590270807 + FE#1 y 0.0000000004 + C #2 x 1.8930378156 + C #2 y -0.0000000001 + C #3 x 3.5267291285 + C #3 y 2.5188115174 + C #3 z -4.3627095230 + C #4 x 1.7633645642 + C #4 y -2.5188115176 + O #5 x -33.4829705535 + O #5 y 0.0000000000 + O #6 x 2.5605413096 + O #6 y -31.7837528326 + O #6 z 55.0510747613 + O #7 x 1.2802706548 + O #7 y 31.7837528325 + + + FE#1 22.4590270807 0.0000000004 0.0000000000 + C #2 1.8930378156 -0.0000000001 0.0000000000 + C #3 1 1.7633645643 1.2594057587 -2.1813547615 + C #3 2 1.7633645643 1.2594057587 2.1813547615 + C #4 1.7633645642 -2.5188115176 0.0000000000 + O #5 -33.4829705535 0.0000000000 0.0000000000 + O #6 1 1.2802706548 -15.8918764163 27.5255373807 + O #6 2 1.2802706548 -15.8918764163 -27.5255373807 + O #7 1.2802706548 31.7837528325 0.0000000000 + + + Evaluation of 2e integral derivatives required 86.26 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0001376938 + FE#1 y 0.0000000000 + C #2 x -0.0000174237 + C #2 y 0.0000000000 + C #3 x 0.0001070093 + C #3 y -0.0000569558 + C #3 z 0.0000986503 + C #4 x 0.0000535047 + C #4 y 0.0000569557 + O #5 x 0.0000160693 + O #5 y -0.0000000000 + O #6 x -0.0000143106 + O #6 y 0.0000659319 + O #6 z -0.0001141974 + O #7 x -0.0000071553 + O #7 y -0.0000659319 + + + FE#1 -0.0001376938 0.0000000000 0.0000000000 + C #2 -0.0000174237 0.0000000000 0.0000000000 + C #3 1 0.0000535047 -0.0000284779 0.0000493251 + C #3 2 0.0000535047 -0.0000284779 -0.0000493251 + C #4 0.0000535047 0.0000569557 0.0000000000 + O #5 0.0000160693 -0.0000000000 0.0000000000 + O #6 1 -0.0000071553 0.0000329660 -0.0000570987 + O #6 2 -0.0000071553 0.0000329660 0.0000570987 + O #7 -0.0000071553 -0.0000659319 0.0000000000 + + + Molecular gradient norm 0.268E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.44663093 -1.13522279 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 90.04/ 55.12 seconds. +--executable xvdint finished with status 0 in 55.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 12. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000137693760851 0.000000000001008 0.000000000000000 + -0.000017423683989 0.000000000000277 0.000000000000000 + 0.000053504673744 -0.000028477875686 0.000049325126713 + 0.000053504673744 -0.000028477875686 -0.000049325126713 + 0.000053504673514 0.000056955744787 0.000000000000000 + 0.000016069306723 -0.000000000000018 0.000000000000000 + -0.000007155294186 0.000032965953429 -0.000057098706097 + -0.000007155294186 0.000032965953429 0.000057098706097 + -0.000007155294203 -0.000065931901560 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .45045E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337599354947741 -0.000017423684024 + [rFeCE] 3.493361326319700 -0.000058706097881 + [aCAxC] 1.604106965978558 -0.000135135732295 + [rFeCE] 3.493361326319700 -0.000058706097881 + [aCAxC] 1.604106965978558 -0.000135135732295 + [dC ] 2.094395102393197 -0.000000000000000 + [rFeCE] 3.493361326319700 -0.000058706097881 + [aCAxC] 1.604106965978558 -0.000135135732295 + [dnC ] -2.094395102393197 -0.000000000001021 + [rFeOA] 5.530419762824718 0.000016069306689 + [aCAxC] 1.604106965978558 -0.000135135732295 + [d0 ] 0.000000000000000 -0.000000000000029 + [rFeOE] 5.680073641333284 0.000066047308754 + [aCAxO] 1.588344346454016 0.000034064978364 + [d0 ] 0.000000000000000 -0.000000000000029 + [rFeOE] 5.680073641333284 0.000066047308754 + [aCAxO] 1.588344346454016 0.000034064978364 + [d0 ] -0.000000000000000 -0.000000000000029 + [rFeOE] 5.680073641333284 0.000066047308754 + [aCAxO] 1.588344346454016 0.000034064978364 + [d0 ] 0.000000000000000 -0.000000000000029 + 11 -1 0 **** + Hessian from cycle 11 read. + BFGS update using last two gradients and previous step. + Optimization cycle 12. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.217473 0.234512 0.058757 -0.983465 0.029619 + rFeCE 0.234512 1.689099 -0.050274 0.035261 -0.745034 + aCAxC 0.058757 -0.050274 1.262877 -0.009229 0.022486 + rFeOA -0.983465 0.035261 -0.009229 1.144909 0.219752 + rFeOE 0.029619 -0.745034 0.022486 0.219752 1.630076 + aCAxO -0.029447 0.130282 -0.814258 0.010129 -0.074903 + + aCAxO + rFeCA -0.029447 + rFeCE 0.130282 + aCAxC -0.814258 + rFeOA 0.010129 + rFeOE -0.074903 + aCAxO 0.644559 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.035953 0.660409 0.210408 0.178718 0.613826 + rFeCE 0.032518 -0.220389 0.657995 -0.166263 -0.286306 + aCAxC -0.565102 0.005380 0.036238 -0.770072 0.282527 + rFeOA 0.039579 0.681968 0.226656 -0.196110 -0.587057 + rFeOE -0.022189 -0.217114 0.685622 0.208202 0.266384 + aCAxO -0.822345 0.055142 0.002724 0.515363 -0.214076 + + 6 + rFeCA 0.331019 + rFeCE 0.638592 + aCAxC -0.080533 + rFeOA -0.314459 + rFeOE -0.606616 + aCAxO 0.096298 + The eigenvalues of the Hessian matrix: + 0.07864 0.11192 0.99769 1.77489 2.09883 2.52701 + Gradients along Hessian eigenvectors: + 0.00010 -0.00000 0.00000 0.00027 -0.00005 -0.00012 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00069. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000174237 -0.0000190566 1.7661815091 1.7661624525 + rFeCE -0.0000587061 0.0000013238 1.8486071942 1.8486085180 + aCAxC -0.0001351357 0.0237277285 91.9085590381 91.9322867666 + rFeOA 0.0000160693 -0.0000217522 2.9265720908 2.9265503386 + rFeOE 0.0000660473 -0.0000091047 3.0057655125 3.0057564077 + aCAxO 0.0000340650 0.0314071626 91.0054274653 91.0368346278 +-------------------------------------------------------------------------- + Minimum force: 0.000016069 / RMS force: 0.000068059 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303050764 0.0392871455 0.0392871455 + Rotational constants (in MHz): + 908.5234606108 1177.7991554629 1177.7991554629 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71069629 0.00000000 -0.00000000 + C 6 2.62686706 0.00000000 -0.00000000 + C 6 -0.82848683 1.74568871 -3.02362153 + C 6 -0.82848683 -3.49137741 0.00000000 + C 6 -0.82848683 1.74568871 3.02362153 + O 8 4.81968237 0.00000000 -0.00000000 + O 8 -0.81347799 2.83956322 -4.91826776 + O 8 -0.81347799 -5.67912643 0.00000000 + O 8 -0.81347799 2.83956322 4.91826776 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76616 0.00000 + C [ 3] 1.84861 2.59940 0.00000 + C [ 4] 1.84861 2.59940 3.20006 0.00000 + C [ 5] 1.84861 2.59940 3.20006 3.20006 0.00000 + O [ 6] 2.92655 1.16039 3.51381 3.51381 3.51381 + O [ 7] 3.00576 3.51369 1.15773 4.24235 4.24235 + O [ 8] 3.00576 3.51369 4.24235 1.15773 4.24235 + O [ 9] 3.00576 3.51369 4.24235 4.24235 1.15773 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23292 0.00000 + O [ 8] 4.23292 5.20527 0.00000 + O [ 9] 4.23292 5.20527 5.20527 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303050764 0.0392871455 0.0392871455 + Rotational constants (in MHz): + 908.5234606108 1177.7991554629 1177.7991554629 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.63/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710696287206087 0.000000000000001 -0.000000000000002 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.626867055962518 0.000000000000003 -0.000000000000004 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.828486834114805 1.745688705164301 -3.023621531543703 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.828486834114801 -3.491377410328607 0.000000000000009 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.819682369838004 0.000000000000004 -0.000000000000006 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.813477989932951 2.839563216244582 -4.918267761839318 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.813477989932944 -5.679126432489170 0.000000000000016 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5517587626 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.82/ 0.07 SECONDS. + @TWOEL-I, 11919792 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782829 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647288 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34349909. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 52.19/ 19.07 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 53.17/ 19.15 seconds. +--executable xvmol finished with status 0 in 19.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.020 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.225214127430263 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225053037182079 0.8655126500D-03 + current occupation vector + 28 13 + 28 13 + 2 -1713.225053161018877 0.3366913627D-03 + current occupation vector + 28 13 + 28 13 + 3 -1713.225053187974481 0.6737010669D-03 + current occupation vector + 28 13 + 28 13 + 4 -1713.225053231039965 0.3669269111D-03 + current occupation vector + 28 13 + 28 13 + 5 -1713.225053233396466 0.3236430311D-04 + current occupation vector + 28 13 + 28 13 + 6 -1713.225053234194093 0.6809716439D-04 + current occupation vector + 28 13 + 28 13 + 7 -1713.225053234281404 0.7271615461D-05 + current occupation vector + 28 13 + 28 13 + 8 -1713.225053234303232 0.5567329474D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.225053234318693 0.5482332780D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.225053234339612 0.6270806290D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.225053234332336 0.2534417824D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.225053234334609 0.1779041364D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.225053234331426 0.8413615222D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.225053234336883 0.1075476170D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.225053234333245 0.2101574097D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.225053234343250 0.3965976614D-07 + current occupation vector + 28 13 + 28 13 + 17 -1713.225053234343250 0.2931240140D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.225053234340066 0.1751228540D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.225053234332336 0.9415067115D-08 + current occupation vector + 28 13 + 28 13 + 20 -1713.225053234323696 0.1000223726D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225053234337338 0.3179101205D-08 + current occupation vector + 28 13 + 28 13 + 22 -1713.225053234342340 0.2365334928D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.225053234344159 0.1120008419D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225053234331426 0.1008711781D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225053234341885 0.1617472378D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225053234329607 0.2293803814D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225053234337338 0.1042532727D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.225053234330971 0.1606995870D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225053234347797 0.3638986890D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225053234341431 0.5295466288D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.225053234332790 0.6514255801D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225053234338702 0.8425478093D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225053234348707 0.4883125015D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225053234344614 0.2083826445D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.225053234338702 0.2956843659D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.225053234338247 0.1340376699D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000284 + E(SCF)= -1713.225053234340521 0.8975309385D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597740997 -7111.9610183654 A1 A' (1) + 2 2 -31.9276705870 -868.7960854110 A1 A' (1) + 3 3 -27.4138561938 -745.9689513607 A1 A' (1) + 4 98 -27.4039198091 -745.6985685895 E A'' (2) + 5 4 -27.4039198091 -745.6985685895 E A' (1) + 6 5 -20.6690473560 -562.4333721157 A1 A' (1) + 7 6 -20.6659732732 -562.3497220710 A' (1) + 8 99 -20.6659732732 -562.3497220709 A'' (2) + 9 7 -20.6659728885 -562.3497116019 A' (1) + 10 8 -11.3955574277 -310.0888822211 A1 A' (1) + 11 9 -11.3953010477 -310.0819057687 A' (1) + 12 100 -11.3953010477 -310.0819057687 A'' (2) + 13 10 -11.3953007669 -310.0818981252 A' (1) + 14 11 -4.1165469540 -112.0169374486 A1 A' (1) + 15 12 -2.7058999212 -73.6312801980 A1 A' (1) + 16 101 -2.6939973064 -73.3073935818 E A'' (2) + 17 13 -2.6939973064 -73.3073935818 E A' (1) + 18 14 -1.5060414245 -40.9814706189 A1 A' (1) + 19 15 -1.5034944595 -40.9121641769 A' (1) + 20 102 -1.5034944595 -40.9121641769 A'' (2) + 21 16 -1.5034910459 -40.9120712895 A' (1) + 22 17 -0.8384404767 -22.8151252687 A1 A' (1) + 23 103 -0.8064293876 -21.9440592509 E A'' (2) + 24 18 -0.8064293876 -21.9440592509 E A' (1) + 25 19 -0.8028635269 -21.8470272476 A1 A' (1) + 26 20 -0.7028995318 -19.1268686523 A1 A' (1) + 27 21 -0.6548976114 -17.8206699911 E A' (1) + 28 104 -0.6548976114 -17.8206699911 E A'' (2) + 29 105 -0.6411099305 -17.4454881201 E A'' (2) + 30 22 -0.6411099305 -17.4454881200 E A' (1) + 31 23 -0.6359563914 -17.3052531931 A1 A' (1) + 32 106 -0.6316326810 -17.1875990518 A2 A'' (2) + 33 107 -0.6298239160 -17.1383800540 E A'' (2) + 34 24 -0.6298239160 -17.1383800540 E A' (1) + 35 25 -0.6159484436 -16.7608092545 E A' (1) + 36 108 -0.6159484436 -16.7608092545 E A'' (2) + 37 26 -0.5996309914 -16.3167888057 A1 A' (1) + 38 109 -0.4907705319 -13.3545451049 E A'' (2) + 39 27 -0.4907705319 -13.3545451049 E A' (1) + 40 110 -0.3328512725 -9.0573435925 E A'' (2) + 41 28 -0.3328512725 -9.0573435925 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242140010 0.6588964636 A1 A' (1) + 43 30 0.0879940696 2.3944403642 A1 A' (1) + 44 31 0.1085413654 2.9535607089 E A' (1) + 45 111 0.1085413654 2.9535607089 E A'' (2) + 46 32 0.1143494239 3.1116060164 E A' (1) + 47 112 0.1143494239 3.1116060165 E A'' (2) + 48 33 0.1323916025 3.6025586558 A1 A' (1) + 49 113 0.1376675853 3.7461254451 A2 A'' (2) + 50 114 0.1542525407 4.1974250252 E A'' (2) + 51 34 0.1542525407 4.1974250252 E A' (1) + 52 35 0.1930078456 5.2520104867 E A' (1) + 53 115 0.1930078456 5.2520104867 E A'' (2) + 54 36 0.2548844308 6.9357579680 A1 A' (1) + 55 37 0.3018147849 8.2127978286 A1 A' (1) + 56 38 0.3648987776 9.9294005381 E A' (1) + 57 116 0.3648987776 9.9294005382 E A'' (2) + 58 39 0.3913579548 10.6493913541 E A' (1) + 59 117 0.3913579548 10.6493913543 E A'' (2) + 60 40 0.3951394163 10.7522901533 A1 A' (1) + 61 41 0.5186373706 14.1128403383 A1 A' (1) + 62 42 0.5368956152 14.6096724301 A1 A' (1) + 63 43 0.5380638174 14.6414608284 E A' (1) + 64 118 0.5380638174 14.6414608291 E A'' (2) + 65 119 0.6500179222 17.6878868968 E A'' (2) + 66 44 0.6500179222 17.6878868970 E A' (1) + 67 45 0.6746957758 18.3594054342 A1 A' (1) + 68 120 0.7210045640 19.6195316238 E A'' (2) + 69 46 0.7210045640 19.6195316238 E A' (1) + 70 121 0.7719256629 21.0051651695 A2 A'' (2) + 71 47 0.7802972608 21.2329679303 A1 A' (1) + 72 122 0.7959681155 21.6593935654 E A'' (2) + 73 48 0.7959681155 21.6593935654 E A' (1) + 74 49 0.8287016346 22.5501179023 A1 A' (1) + 75 50 0.8688301991 23.6420716575 E A' (1) + 76 123 0.8688301991 23.6420716575 E A'' (2) + 77 51 0.9102701126 24.7697090326 A1 A' (1) + 78 52 0.9234544128 25.1284720793 E A' (1) + 79 124 0.9234544128 25.1284720795 E A'' (2) + 80 53 0.9917017875 26.9855775576 A1 A' (1) + 81 54 1.0194720458 27.7412447038 E A' (1) + 82 125 1.0194720458 27.7412447039 E A'' (2) + 83 55 1.0199677073 27.7547323381 A1 A' (1) + 84 56 1.1773798835 32.0381354165 A1 A' (1) + 85 57 1.2289106908 33.4403599706 E A' (1) + 86 126 1.2289106908 33.4403599708 E A'' (2) + 87 127 1.2448679548 33.8745792016 E A'' (2) + 88 58 1.2448679548 33.8745792017 E A' (1) + 89 59 1.2814976708 34.8713244473 E A' (1) + 90 128 1.2814976708 34.8713244474 E A'' (2) + 91 129 1.2881536680 35.0524433388 A2 A'' (2) + 92 60 1.2901745557 35.1074344889 A1 A' (1) + 93 61 1.2974257258 35.3047488588 E A' (1) + 94 130 1.2974257258 35.3047488590 E A'' (2) + 95 131 1.3182917051 35.8725410194 A2 A'' (2) + 96 62 1.3281974929 36.1420912101 A1 A' (1) + 97 132 1.3538569239 36.8403198246 E A'' (2) + 98 63 1.3538569239 36.8403198247 E A' (1) + 99 133 1.4076182130 38.3032388742 E A'' (2) + 100 64 1.4076182130 38.3032388742 E A' (1) + 101 65 1.4345887288 39.0371439220 E A' (1) + 102 134 1.4345887289 39.0371439221 E A'' (2) + 103 135 1.4458684118 39.3440797001 A2 A'' (2) + 104 66 1.4810967185 40.3026906587 E A' (1) + 105 136 1.4810967185 40.3026906590 E A'' (2) + 106 67 1.5455806112 42.0573865858 A1 A' (1) + 107 68 1.5648203642 42.5809268813 E A' (1) + 108 137 1.5648203642 42.5809268817 E A'' (2) + 109 69 1.5749610189 42.8568681264 A1 A' (1) + 110 138 1.6898155863 45.9822197935 E A'' (2) + 111 70 1.6898155863 45.9822197936 E A' (1) + 112 71 1.7085029021 46.4907275079 A1 A' (1) + 113 139 1.7866850720 48.6181725089 E A'' (2) + 114 72 1.7866850720 48.6181725091 E A' (1) + 115 73 1.8070975675 49.1736247493 A1 A' (1) + 116 74 2.1029133671 57.2231818891 A1 A' (1) + 117 140 2.1070615698 57.3360602235 E A'' (2) + 118 75 2.1070615698 57.3360602236 E A' (1) + 119 76 2.1229064893 57.7672224037 A1 A' (1) + 120 77 2.1865468125 59.4989636383 E A' (1) + 121 141 2.1865468125 59.4989636383 E A'' (2) + 122 78 2.3137022588 62.9590392388 A1 A' (1) + 123 142 2.3977508657 65.2461181050 E A'' (2) + 124 79 2.3977508657 65.2461181051 E A' (1) + 125 80 2.8465384837 77.4582500417 A1 A' (1) + 126 143 2.9346616751 79.8562039916 A2 A'' (2) + 127 144 2.9358954428 79.8897765171 E A'' (2) + 128 81 2.9358954428 79.8897765171 E A' (1) + 129 82 2.9384971329 79.9605721025 E A' (1) + 130 145 2.9384971329 79.9605721025 E A'' (2) + 131 146 2.9392155185 79.9801203682 E A'' (2) + 132 83 2.9392155185 79.9801203682 E A' (1) + 133 84 2.9525780034 80.3437320683 A1 A' (1) + 134 85 3.0599838379 83.2663934122 A1 A' (1) + 135 86 3.0640292474 83.3764746005 E A' (1) + 136 147 3.0640292474 83.3764746005 E A'' (2) + 137 148 3.2318488619 87.9430784711 A2 A'' (2) + 138 87 3.2951366077 89.6652255887 E A' (1) + 139 149 3.2951366077 89.6652255887 E A'' (2) + 140 88 3.4800603383 94.6972561201 E A' (1) + 141 150 3.4800603383 94.6972561202 E A'' (2) + 142 89 3.4843045517 94.8127470377 A1 A' (1) + 143 90 3.5600849083 96.8748353756 E A' (1) + 144 151 3.5600849083 96.8748353756 E A'' (2) + 145 152 3.7350156795 101.6349436589 E A'' (2) + 146 91 3.7350156795 101.6349436589 E A' (1) + 147 92 3.8270904489 104.1404255121 A1 A' (1) + 148 153 3.8456255320 104.6447907637 E A'' (2) + 149 93 3.8456255320 104.6447907637 E A' (1) + 150 94 3.8470082447 104.6824162887 A1 A' (1) + 151 154 3.9331345469 107.0260321198 A2 A'' (2) + 152 155 4.1592100148 113.1778583526 E A'' (2) + 153 95 4.1592100148 113.1778583527 E A' (1) + 154 96 4.2898007502 116.7314129223 A1 A' (1) + 155 97 4.4941516553 122.2920837504 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 115.57/ 11.04 seconds. +--executable xvscf finished with status 0 in 11.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919792 AO integrals were read. + 7477361 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647288 AO integrals were read. + 5301296 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782829 AO integrals were read. + 10289486 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5060414 1 70 2.1029134 1 + 2 -1.5034945 1 71 2.1070616 1 + 3 -1.5034910 1 72 2.1229065 1 + 4 -0.8384405 1 73 2.1865468 1 + 5 -0.8064294 1 74 2.3137023 1 + 6 -0.8028635 1 75 2.3977509 1 + 7 -0.7028995 1 76 2.8465385 1 + 8 -0.6548976 1 77 2.9358954 1 + 9 -0.6411099 1 78 2.9384971 1 + 10 -0.6359564 1 79 2.9392155 1 + 11 -0.6298239 1 80 2.9525780 1 + 12 -0.6159484 1 81 3.0599838 1 + 13 -0.5996310 1 82 3.0640292 1 + 14 -0.4907705 1 83 3.2951366 1 + 15 -0.3328513 1 84 3.4800603 1 + 16 -1.5034945 2 85 3.4843046 1 + 17 -0.8064294 2 86 3.5600849 1 + 18 -0.6548976 2 87 3.7350157 1 + 19 -0.6411099 2 88 3.8270904 1 + 20 -0.6316327 2 89 3.8456255 1 + 21 -0.6298239 2 90 3.8470082 1 + 22 -0.6159484 2 91 4.1592100 1 + 23 -0.4907705 2 92 4.2898008 1 + 24 -0.3328513 2 93 4.4941517 1 + 25 0.0242140 1 94 0.1085414 2 + 26 0.0879941 1 95 0.1143494 2 + 27 0.1085414 1 96 0.1376676 2 + 28 0.1143494 1 97 0.1542525 2 + 29 0.1323916 1 98 0.1930078 2 + 30 0.1542525 1 99 0.3648988 2 + 31 0.1930078 1 100 0.3913580 2 + 32 0.2548844 1 101 0.5380638 2 + 33 0.3018148 1 102 0.6500179 2 + 34 0.3648988 1 103 0.7210046 2 + 35 0.3913580 1 104 0.7719257 2 + 36 0.3951394 1 105 0.7959681 2 + 37 0.5186374 1 106 0.8688302 2 + 38 0.5368956 1 107 0.9234544 2 + 39 0.5380638 1 108 1.0194720 2 + 40 0.6500179 1 109 1.2289107 2 + 41 0.6746958 1 110 1.2448680 2 + 42 0.7210046 1 111 1.2814977 2 + 43 0.7802973 1 112 1.2881537 2 + 44 0.7959681 1 113 1.2974257 2 + 45 0.8287016 1 114 1.3182917 2 + 46 0.8688302 1 115 1.3538569 2 + 47 0.9102701 1 116 1.4076182 2 + 48 0.9234544 1 117 1.4345887 2 + 49 0.9917018 1 118 1.4458684 2 + 50 1.0194720 1 119 1.4810967 2 + 51 1.0199677 1 120 1.5648204 2 + 52 1.1773799 1 121 1.6898156 2 + 53 1.2289107 1 122 1.7866851 2 + 54 1.2448680 1 123 2.1070616 2 + 55 1.2814977 1 124 2.1865468 2 + 56 1.2901746 1 125 2.3977509 2 + 57 1.2974257 1 126 2.9346617 2 + 58 1.3281975 1 127 2.9358954 2 + 59 1.3538569 1 128 2.9384971 2 + 60 1.4076182 1 129 2.9392155 2 + 61 1.4345887 1 130 3.0640292 2 + 62 1.4810967 1 131 3.2318489 2 + 63 1.5455806 1 132 3.2951366 2 + 64 1.5648204 1 133 3.4800603 2 + 65 1.5749610 1 134 3.5600849 2 + 66 1.6898156 1 135 3.7350157 2 + 67 1.7085029 1 136 3.8456255 2 + 68 1.7866851 1 137 3.9331345 2 + 69 1.8070976 1 138 4.1592100 2 +------------------------------------------------------------------------ + -1.5060414245209299 -1.5034944594866777 -1.5034910459372333 -0.83844047666848098 -0.80642938759649541 -0.80286352687148455 -0.70289953182905462 -0.65489761138256186 -0.64110993048773901 -0.63595639143828842 -0.62982391604528964 -0.61594844363904278 -0.59963099140843168 -0.49077053189679581 -0.33285127254721053 -1.5034944594866197 -0.80642938759651694 -0.65489761138246561 -0.64110993048793186 -0.63163268104297488 -0.62982391604533050 -0.61594844363895462 -0.49077053189699538 -0.33285127254761859 2.4214000954678724E-002 8.7994069577657846E-002 0.10854136540950074 0.11434942394158008 0.13239160254346521 0.15425254069140312 0.19300784563046189 0.25488443075462158 0.30181478493154251 0.36489877755038980 0.39135795477921526 0.39513941629598576 0.51863737064939786 0.53689561516747319 0.53806381737868747 0.65001792216878851 0.67469577581954643 0.72100456398722379 0.78029726082758488 0.79596811551178204 0.82870163456258639 0.86883019910940140 0.91027011264147073 0.92345441280603047 0.99170178748233184 1.0194720457966433 1.0199677072670337 1.1773798834699254 1.2289106907604714 1.2448679548447266 1.2814976708363899 1.2901745557300368 1.2974257258392419 1.3281974928963927 1.3538569238878617 1.4076182129802379 1.4345887288494568 1.4810967184667596 1.5455806111588541 1.5648203641616953 1.5749610189391579 1.6898155862806969 1.7085029020587861 1.7866850719929561 1.8070975674579794 2.1029133670973978 2.1070615698123030 2.1229064893372818 2.1865468125493792 2.3137022588406158 2.3977508657304578 2.8465384836573260 2.9358954428289583 2.9384971328767566 2.9392155184644588 2.9525780033754976 3.0599838379473305 3.0640292474238988 3.2951366077427191 3.4800603382812976 3.4843045516651459 3.5600849082746877 3.7350156794651768 3.8270904489210595 3.8456255319857844 3.8470082446710268 4.1592100147582434 4.2898007501627715 4.4941516553108070 0.10854136541046130 0.11434942394263668 0.13766758529148965 0.15425254069101979 0.19300784563077061 0.36489877755354994 0.39135795478626495 0.53806381740440590 0.65001792215965892 0.72100456398677504 0.77192566290097264 0.79596811551175828 0.86883019911098236 0.92345441281371721 1.0194720458004036 1.2289106907669880 1.2448679548432713 1.2814976708372803 1.2881536680283081 1.2974257258446984 1.3182917050574370 1.3538569238858758 1.4076182129799570 1.4345887288502550 1.4458684118243792 1.4810967184796564 1.5648203641743934 1.6898155862777877 1.7866850719883556 2.1070615698113140 2.1865468125497336 2.3977508657276303 2.9346616751414496 2.9358954428289552 2.9384971328768157 2.9392155184643660 3.0640292474258710 3.2318488618664496 3.2951366077427764 3.4800603382840238 3.5600849082749892 3.7350156794651181 3.8456255319857275 3.9331345469106931 4.1592100147552564 + @CHECKOUT-I, Total execution time (CPU/WALL): 151.10/ 21.58 seconds. +--executable xvtran finished with status 0 in 21.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774735 + PPPH 8991706 + PPHH 1877878 + PHPH 988401 + PHHH 412549 + HHHH 22874 + + TOTAL 23068143 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225053234341 a.u. + E2(AA) = -0.273597790736 a.u. + E2(AB) = -1.215238871070 a.u. + E2(TOT) = -1.762434452542 a.u. + Total MP2 energy = -1714.987487686883 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07797 [ 24 24 97 97]-0.07797 [ 24 15 97 30]-0.05471 +[ 15 24 30 97]-0.05471 [ 23 15 94 30] 0.04231 [ 15 23 30 94] 0.04231 +[ 24 14 97 27] 0.04231 [ 14 24 27 97] 0.04231 [ 24 24 97 95]-0.04215 +[ 24 24 95 97]-0.04215 [ 15 15 30 28]-0.04215 [ 15 15 28 30]-0.04215 +[ 24 23 97 94] 0.03910 [ 23 24 94 97] 0.03910 [ 15 14 30 27] 0.03910 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865868406. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.05/ 3.10 seconds. +--executable xintprc finished with status 0 in 3.14 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762434452542 a.u. + The total correlation energy is -1.417226149371 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98239964E-01. + Largest element of DIIS residual : 0.98239964E-01. + The total correlation energy is -1.726367970416 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85631273E-01. + Largest element of DIIS residual : 0.20235495E-01. + The total correlation energy is -1.600169634895 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36822017E-01. + Largest element of DIIS residual : 0.17650314E-01. + The total correlation energy is -1.604473136514 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10811657E-01. + Largest element of DIIS residual : 0.75156834E-02. + The total correlation energy is -1.623691189387 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38520238E-02. + Largest element of DIIS residual : 0.35725374E-02. + The total correlation energy is -1.624838835977 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36423737E-02. + Largest element of DIIS residual : 0.25799885E-02. + The total correlation energy is -1.625836783258 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13182782E-02. + Largest element of DIIS residual : 0.86062975E-03. + The total correlation energy is -1.627709581956 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79883164E-03. + Largest element of DIIS residual : -0.39891466E-03. + The total correlation energy is -1.627204451960 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27811553E-03. + Largest element of DIIS residual : -0.17328268E-03. + The total correlation energy is -1.627128709033 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18442031E-03. + Largest element of DIIS residual : 0.11305067E-03. + The total correlation energy is -1.627302982063 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81203260E-04. + Largest element of DIIS residual : 0.77012859E-04. + The total correlation energy is -1.627198061435 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51724307E-04. + Largest element of DIIS residual : 0.32782408E-04. + The total correlation energy is -1.627245458029 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27671516E-04. + Largest element of DIIS residual : -0.21739303E-04. + The total correlation energy is -1.627261521497 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12563595E-04. + Largest element of DIIS residual : 0.11863148E-04. + The total correlation energy is -1.627248791499 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13437923E-04. + Largest element of DIIS residual : -0.72407839E-05. + The total correlation energy is -1.627249534071 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79382979E-05. + Largest element of DIIS residual : 0.45013975E-05. + The total correlation energy is -1.627255045031 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44410639E-05. + Largest element of DIIS residual : 0.35776335E-05. + The total correlation energy is -1.627248579620 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22715260E-05. + Largest element of DIIS residual : -0.19852698E-05. + The total correlation energy is -1.627251324413 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19903787E-05. + Largest element of DIIS residual : -0.17467416E-05. + The total correlation energy is -1.627250649886 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94815122E-06. + Largest element of DIIS residual : -0.91161765E-06. + The total correlation energy is -1.627249828631 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95175006E-06. + Largest element of DIIS residual : -0.59593330E-06. + The total correlation energy is -1.627249593033 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37267741E-06. + Largest element of DIIS residual : -0.32309361E-06. + The total correlation energy is -1.627249786515 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21769762E-06. + Largest element of DIIS residual : -0.14167585E-06. + The total correlation energy is -1.627249348500 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92378989E-07. + Largest element of DIIS residual : 0.15224809E-06. + The total correlation energy is -1.627249545030 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17204363E-06. + Largest element of DIIS residual : -0.76195946E-07. + The total correlation energy is -1.627249441216 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51578380E-07. + Largest element of DIIS residual : 0.64210284E-07. + The total correlation energy is -1.627249408258 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67847282E-07. + Largest element of DIIS residual : -0.34794030E-07. + The total correlation energy is -1.627249416641 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29520911E-07. + Largest element of DIIS residual : 0.29564242E-07. + The total correlation energy is -1.627249441634 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19817273E-07. + Largest element of DIIS residual : 0.17152114E-07. + The total correlation energy is -1.627249423106 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16494389E-07. + Largest element of DIIS residual : 0.18244760E-07. + The total correlation energy is -1.627249442917 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.78808279E-08. + Largest element of DIIS residual : 0.71637770E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627249438565 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11076 [ 14 27 ] 0.11076 [ 13 33 ] 0.08136 +[ 13 25 ] 0.07031 [ 14 28 ]-0.06760 [ 23 95 ]-0.06760 +[ 13 32 ]-0.06687 [ 10 32 ] 0.05087 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04766 [ 8 27 ]-0.04766 [ 13 36 ] 0.04579 +[ 8 28 ] 0.04570 [ 18 95 ] 0.04570 [ 10 33 ]-0.04388 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3073989841. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05830 [ 24 24 97 97]-0.05830 [ 23 23 94 94]-0.03332 +[ 14 14 27 27]-0.03332 [ 24 24 97 95]-0.02975 [ 24 24 95 97]-0.02975 +[ 15 15 30 28]-0.02975 [ 15 15 28 30]-0.02975 [ 23 15 94 30] 0.02886 +[ 15 23 30 94] 0.02886 [ 24 14 97 27] 0.02886 [ 14 24 27 97] 0.02886 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02840 [ 15 24 30 97]-0.02840 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805805935. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762434452542 -1714.987487686883 DIIS + 1 -1.417226149371 -1714.642279383711 DIIS + 2 -1.726367970416 -1714.951421204757 DIIS + 3 -1.600169634895 -1714.825222869236 DIIS + 4 -1.604473136514 -1714.829526370854 DIIS + 5 -1.623691189387 -1714.848744423728 DIIS + 6 -1.624838835977 -1714.849892070317 DIIS + 7 -1.625836783258 -1714.850890017598 DIIS + 8 -1.627709581956 -1714.852762816297 DIIS + 9 -1.627204451960 -1714.852257686300 DIIS + 10 -1.627128709033 -1714.852181943373 DIIS + 11 -1.627302982063 -1714.852356216403 DIIS + 12 -1.627198061435 -1714.852251295775 DIIS + 13 -1.627245458029 -1714.852298692370 DIIS + 14 -1.627261521497 -1714.852314755838 DIIS + 15 -1.627248791499 -1714.852302025839 DIIS + 16 -1.627249534071 -1714.852302768411 DIIS + 17 -1.627255045031 -1714.852308279372 DIIS + 18 -1.627248579620 -1714.852301813960 DIIS + 19 -1.627251324413 -1714.852304558754 DIIS + 20 -1.627250649886 -1714.852303884226 DIIS + 21 -1.627249828631 -1714.852303062971 DIIS + 22 -1.627249593033 -1714.852302827374 DIIS + 23 -1.627249786515 -1714.852303020856 DIIS + 24 -1.627249348500 -1714.852302582841 DIIS + 25 -1.627249545030 -1714.852302779371 DIIS + 26 -1.627249441216 -1714.852302675556 DIIS + 27 -1.627249408258 -1714.852302642598 DIIS + 28 -1.627249416641 -1714.852302650981 DIIS + 29 -1.627249441634 -1714.852302675974 DIIS + 30 -1.627249423106 -1714.852302657447 DIIS + 31 -1.627249438565 -1714.852302672906 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852302672906 + E(CCSD + T(CCSD)) = -1714.982815042480 + E(CCSD(T)) = -1714.949093715383 + @CHECKOUT-I, Total execution time (CPU/WALL): 31252.40/ 1003.16 seconds. +--executable xvcc finished with status 0 in 1003.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.62733556E-01. + Largest element of DIIS residual : -0.62733556E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.57701653E-01. + Largest element of DIIS residual : -0.73845975E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71334064E-02. + Largest element of DIIS residual : 0.24023039E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17206784E-02. + Largest element of DIIS residual : -0.18024152E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71046106E-03. + Largest element of DIIS residual : 0.58553978E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47071524E-03. + Largest element of DIIS residual : -0.43630999E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20155554E-03. + Largest element of DIIS residual : -0.15489835E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89674679E-04. + Largest element of DIIS residual : 0.80361808E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51491398E-04. + Largest element of DIIS residual : -0.49896873E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27031228E-04. + Largest element of DIIS residual : 0.26806232E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19181607E-04. + Largest element of DIIS residual : -0.14689386E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76031510E-05. + Largest element of DIIS residual : -0.43400941E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59341888E-05. + Largest element of DIIS residual : -0.44998774E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30035071E-05. + Largest element of DIIS residual : -0.37355707E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18298014E-05. + Largest element of DIIS residual : -0.14263956E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13990766E-05. + Largest element of DIIS residual : -0.94911073E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54245504E-06. + Largest element of DIIS residual : -0.37493153E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33693326E-06. + Largest element of DIIS residual : -0.30384822E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20789647E-06. + Largest element of DIIS residual : -0.15047232E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18917952E-06. + Largest element of DIIS residual : 0.15089672E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.52735052E-07. + Largest element of DIIS residual : -0.46631432E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31881918E-07. + Largest element of DIIS residual : 0.17424677E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16710929E-07. + Largest element of DIIS residual : -0.14614061E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.87981996E-08. + Largest element of DIIS residual : -0.86282869E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2035.91/ 71.35 seconds. +--executable xlambda finished with status 0 in 71.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225053234340521 0.0000000000D+00 + + + calling reload -8965585515422 -8965585515577 -8965585484933 -8965585460908 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000284 + E(SCF)= -1713.225053234340521 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597740997 -7111.9610183654 A1 A' (1) + 2 2 -31.9276705870 -868.7960854110 A1 A' (1) + 3 3 -27.4138561938 -745.9689513607 A1 A' (1) + 4 98 -27.4039198091 -745.6985685895 E A'' (2) + 5 4 -27.4039198091 -745.6985685895 E A' (1) + 6 5 -20.6690473560 -562.4333721157 A1 A' (1) + 7 6 -20.6659732732 -562.3497220710 A' (1) + 8 99 -20.6659732732 -562.3497220709 A'' (2) + 9 7 -20.6659728885 -562.3497116019 A' (1) + 10 8 -11.3955574277 -310.0888822211 A1 A' (1) + 11 9 -11.3953010477 -310.0819057687 A' (1) + 12 100 -11.3953010477 -310.0819057687 A'' (2) + 13 10 -11.3953007669 -310.0818981252 A' (1) + 14 11 -4.1165469540 -112.0169374486 A1 A' (1) + 15 12 -2.7058999212 -73.6312801980 A1 A' (1) + 16 101 -2.6939973064 -73.3073935818 E A'' (2) + 17 13 -2.6939973064 -73.3073935818 E A' (1) + 18 14 -1.5060414245 -40.9814706189 A1 A' (1) + 19 15 -1.5034944595 -40.9121641769 A' (1) + 20 102 -1.5034944595 -40.9121641769 A'' (2) + 21 16 -1.5034910459 -40.9120712895 A' (1) + 22 17 -0.8384404767 -22.8151252687 A1 A' (1) + 23 103 -0.8064293876 -21.9440592509 E A'' (2) + 24 18 -0.8064293876 -21.9440592509 E A' (1) + 25 19 -0.8028635269 -21.8470272476 A1 A' (1) + 26 20 -0.7028995318 -19.1268686523 A1 A' (1) + 27 21 -0.6548976114 -17.8206699911 E A' (1) + 28 104 -0.6548976114 -17.8206699911 E A'' (2) + 29 105 -0.6411099305 -17.4454881201 E A'' (2) + 30 22 -0.6411099305 -17.4454881200 E A' (1) + 31 23 -0.6359563914 -17.3052531931 A1 A' (1) + 32 106 -0.6316326810 -17.1875990518 A2 A'' (2) + 33 107 -0.6298239160 -17.1383800540 E A'' (2) + 34 24 -0.6298239160 -17.1383800540 E A' (1) + 35 25 -0.6159484436 -16.7608092545 E A' (1) + 36 108 -0.6159484436 -16.7608092545 E A'' (2) + 37 26 -0.5996309914 -16.3167888057 A1 A' (1) + 38 109 -0.4907705319 -13.3545451049 E A'' (2) + 39 27 -0.4907705319 -13.3545451049 E A' (1) + 40 110 -0.3328512725 -9.0573435925 E A'' (2) + 41 28 -0.3328512725 -9.0573435925 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242140010 0.6588964636 A1 A' (1) + 43 30 0.0879940696 2.3944403642 A1 A' (1) + 44 31 0.1085413654 2.9535607089 E A' (1) + 45 111 0.1085413654 2.9535607089 E A'' (2) + 46 32 0.1143494239 3.1116060164 E A' (1) + 47 112 0.1143494239 3.1116060165 E A'' (2) + 48 33 0.1323916025 3.6025586558 A1 A' (1) + 49 113 0.1376675853 3.7461254451 A2 A'' (2) + 50 114 0.1542525407 4.1974250252 E A'' (2) + 51 34 0.1542525407 4.1974250252 E A' (1) + 52 35 0.1930078456 5.2520104867 E A' (1) + 53 115 0.1930078456 5.2520104867 E A'' (2) + 54 36 0.2548844308 6.9357579680 A1 A' (1) + 55 37 0.3018147849 8.2127978286 A1 A' (1) + 56 38 0.3648987776 9.9294005381 E A' (1) + 57 116 0.3648987776 9.9294005382 E A'' (2) + 58 39 0.3913579548 10.6493913541 E A' (1) + 59 117 0.3913579548 10.6493913543 E A'' (2) + 60 40 0.3951394163 10.7522901533 A1 A' (1) + 61 41 0.5186373706 14.1128403383 A1 A' (1) + 62 42 0.5368956152 14.6096724301 A1 A' (1) + 63 43 0.5380638174 14.6414608284 E A' (1) + 64 118 0.5380638174 14.6414608291 E A'' (2) + 65 119 0.6500179222 17.6878868968 E A'' (2) + 66 44 0.6500179222 17.6878868970 E A' (1) + 67 45 0.6746957758 18.3594054342 A1 A' (1) + 68 120 0.7210045640 19.6195316238 E A'' (2) + 69 46 0.7210045640 19.6195316238 E A' (1) + 70 121 0.7719256629 21.0051651695 A2 A'' (2) + 71 47 0.7802972608 21.2329679303 A1 A' (1) + 72 122 0.7959681155 21.6593935654 E A'' (2) + 73 48 0.7959681155 21.6593935654 E A' (1) + 74 49 0.8287016346 22.5501179023 A1 A' (1) + 75 50 0.8688301991 23.6420716575 E A' (1) + 76 123 0.8688301991 23.6420716575 E A'' (2) + 77 51 0.9102701126 24.7697090326 A1 A' (1) + 78 52 0.9234544128 25.1284720793 E A' (1) + 79 124 0.9234544128 25.1284720795 E A'' (2) + 80 53 0.9917017875 26.9855775576 A1 A' (1) + 81 54 1.0194720458 27.7412447038 E A' (1) + 82 125 1.0194720458 27.7412447039 E A'' (2) + 83 55 1.0199677073 27.7547323381 A1 A' (1) + 84 56 1.1773798835 32.0381354165 A1 A' (1) + 85 57 1.2289106908 33.4403599706 E A' (1) + 86 126 1.2289106908 33.4403599708 E A'' (2) + 87 127 1.2448679548 33.8745792016 E A'' (2) + 88 58 1.2448679548 33.8745792017 E A' (1) + 89 59 1.2814976708 34.8713244473 E A' (1) + 90 128 1.2814976708 34.8713244474 E A'' (2) + 91 129 1.2881536680 35.0524433388 A2 A'' (2) + 92 60 1.2901745557 35.1074344889 A1 A' (1) + 93 61 1.2974257258 35.3047488588 E A' (1) + 94 130 1.2974257258 35.3047488590 E A'' (2) + 95 131 1.3182917051 35.8725410194 A2 A'' (2) + 96 62 1.3281974929 36.1420912101 A1 A' (1) + 97 132 1.3538569239 36.8403198246 E A'' (2) + 98 63 1.3538569239 36.8403198247 E A' (1) + 99 133 1.4076182130 38.3032388742 E A'' (2) + 100 64 1.4076182130 38.3032388742 E A' (1) + 101 65 1.4345887288 39.0371439220 E A' (1) + 102 134 1.4345887289 39.0371439221 E A'' (2) + 103 135 1.4458684118 39.3440797001 A2 A'' (2) + 104 66 1.4810967185 40.3026906587 E A' (1) + 105 136 1.4810967185 40.3026906590 E A'' (2) + 106 67 1.5455806112 42.0573865858 A1 A' (1) + 107 68 1.5648203642 42.5809268813 E A' (1) + 108 137 1.5648203642 42.5809268817 E A'' (2) + 109 69 1.5749610189 42.8568681264 A1 A' (1) + 110 138 1.6898155863 45.9822197935 E A'' (2) + 111 70 1.6898155863 45.9822197936 E A' (1) + 112 71 1.7085029021 46.4907275079 A1 A' (1) + 113 139 1.7866850720 48.6181725089 E A'' (2) + 114 72 1.7866850720 48.6181725091 E A' (1) + 115 73 1.8070975675 49.1736247493 A1 A' (1) + 116 74 2.1029133671 57.2231818891 A1 A' (1) + 117 140 2.1070615698 57.3360602235 E A'' (2) + 118 75 2.1070615698 57.3360602236 E A' (1) + 119 76 2.1229064893 57.7672224037 A1 A' (1) + 120 77 2.1865468125 59.4989636383 E A' (1) + 121 141 2.1865468125 59.4989636383 E A'' (2) + 122 78 2.3137022588 62.9590392388 A1 A' (1) + 123 142 2.3977508657 65.2461181050 E A'' (2) + 124 79 2.3977508657 65.2461181051 E A' (1) + 125 80 2.8465384837 77.4582500417 A1 A' (1) + 126 143 2.9346616751 79.8562039916 A2 A'' (2) + 127 144 2.9358954428 79.8897765171 E A'' (2) + 128 81 2.9358954428 79.8897765171 E A' (1) + 129 82 2.9384971329 79.9605721025 E A' (1) + 130 145 2.9384971329 79.9605721025 E A'' (2) + 131 146 2.9392155185 79.9801203682 E A'' (2) + 132 83 2.9392155185 79.9801203682 E A' (1) + 133 84 2.9525780034 80.3437320683 A1 A' (1) + 134 85 3.0599838379 83.2663934122 A1 A' (1) + 135 86 3.0640292474 83.3764746005 E A' (1) + 136 147 3.0640292474 83.3764746005 E A'' (2) + 137 148 3.2318488619 87.9430784711 A2 A'' (2) + 138 87 3.2951366077 89.6652255887 E A' (1) + 139 149 3.2951366077 89.6652255887 E A'' (2) + 140 88 3.4800603383 94.6972561201 E A' (1) + 141 150 3.4800603383 94.6972561202 E A'' (2) + 142 89 3.4843045517 94.8127470377 A1 A' (1) + 143 90 3.5600849083 96.8748353756 E A' (1) + 144 151 3.5600849083 96.8748353756 E A'' (2) + 145 152 3.7350156795 101.6349436589 E A'' (2) + 146 91 3.7350156795 101.6349436589 E A' (1) + 147 92 3.8270904489 104.1404255121 A1 A' (1) + 148 153 3.8456255320 104.6447907637 E A'' (2) + 149 93 3.8456255320 104.6447907637 E A' (1) + 150 94 3.8470082447 104.6824162887 A1 A' (1) + 151 154 3.9331345469 107.0260321198 A2 A'' (2) + 152 155 4.1592100148 113.1778583526 E A'' (2) + 153 95 4.1592100148 113.1778583527 E A' (1) + 154 96 4.2898007502 116.7314129223 A1 A' (1) + 155 97 4.4941516553 122.2920837504 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.76/ 0.70 seconds. +--executable xvscf finished with status 0 in 0.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919792 AO integrals were read. + 12751713 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647288 AO integrals were read. + 8129760 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782829 AO integrals were read. + 15822258 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597741 1 79 1.4810967 1 + 2 -31.9276706 1 80 1.5455806 1 + 3 -27.4138562 1 81 1.5648204 1 + 4 -27.4039198 1 82 1.5749610 1 + 5 -20.6690474 1 83 1.6898156 1 + 6 -20.6659733 1 84 1.7085029 1 + 7 -20.6659729 1 85 1.7866851 1 + 8 -11.3955574 1 86 1.8070976 1 + 9 -11.3953010 1 87 2.1029134 1 + 10 -11.3953008 1 88 2.1070616 1 + 11 -4.1165470 1 89 2.1229065 1 + 12 -2.7058999 1 90 2.1865468 1 + 13 -2.6939973 1 91 2.3137023 1 + 14 -1.5060414 1 92 2.3977509 1 + 15 -1.5034945 1 93 2.8465385 1 + 16 -1.5034910 1 94 2.9358954 1 + 17 -0.8384405 1 95 2.9384971 1 + 18 -0.8064294 1 96 2.9392155 1 + 19 -0.8028635 1 97 2.9525780 1 + 20 -0.7028995 1 98 3.0599838 1 + 21 -0.6548976 1 99 3.0640292 1 + 22 -0.6411099 1 100 3.2951366 1 + 23 -0.6359564 1 101 3.4800603 1 + 24 -0.6298239 1 102 3.4843046 1 + 25 -0.6159484 1 103 3.5600849 1 + 26 -0.5996310 1 104 3.7350157 1 + 27 -0.4907705 1 105 3.8270904 1 + 28 -0.3328513 1 106 3.8456255 1 + 29 -27.4039198 2 107 3.8470082 1 + 30 -20.6659733 2 108 4.1592100 1 + 31 -11.3953010 2 109 4.2898008 1 + 32 -2.6939973 2 110 4.4941517 1 + 33 -1.5034945 2 111 0.1085414 2 + 34 -0.8064294 2 112 0.1143494 2 + 35 -0.6548976 2 113 0.1376676 2 + 36 -0.6411099 2 114 0.1542525 2 + 37 -0.6316327 2 115 0.1930078 2 + 38 -0.6298239 2 116 0.3648988 2 + 39 -0.6159484 2 117 0.3913580 2 + 40 -0.4907705 2 118 0.5380638 2 + 41 -0.3328513 2 119 0.6500179 2 + 42 0.0242140 1 120 0.7210046 2 + 43 0.0879941 1 121 0.7719257 2 + 44 0.1085414 1 122 0.7959681 2 + 45 0.1143494 1 123 0.8688302 2 + 46 0.1323916 1 124 0.9234544 2 + 47 0.1542525 1 125 1.0194720 2 + 48 0.1930078 1 126 1.2289107 2 + 49 0.2548844 1 127 1.2448680 2 + 50 0.3018148 1 128 1.2814977 2 + 51 0.3648988 1 129 1.2881537 2 + 52 0.3913580 1 130 1.2974257 2 + 53 0.3951394 1 131 1.3182917 2 + 54 0.5186374 1 132 1.3538569 2 + 55 0.5368956 1 133 1.4076182 2 + 56 0.5380638 1 134 1.4345887 2 + 57 0.6500179 1 135 1.4458684 2 + 58 0.6746958 1 136 1.4810967 2 + 59 0.7210046 1 137 1.5648204 2 + 60 0.7802973 1 138 1.6898156 2 + 61 0.7959681 1 139 1.7866851 2 + 62 0.8287016 1 140 2.1070616 2 + 63 0.8688302 1 141 2.1865468 2 + 64 0.9102701 1 142 2.3977509 2 + 65 0.9234544 1 143 2.9346617 2 + 66 0.9917018 1 144 2.9358954 2 + 67 1.0194720 1 145 2.9384971 2 + 68 1.0199677 1 146 2.9392155 2 + 69 1.1773799 1 147 3.0640292 2 + 70 1.2289107 1 148 3.2318489 2 + 71 1.2448680 1 149 3.2951366 2 + 72 1.2814977 1 150 3.4800603 2 + 73 1.2901746 1 151 3.5600849 2 + 74 1.2974257 1 152 3.7350157 2 + 75 1.3281975 1 153 3.8456255 2 + 76 1.3538569 1 154 3.9331345 2 + 77 1.4076182 1 155 4.1592100 2 + 78 1.4345887 1 +------------------------------------------------------------------------ + -261.35977409974112 -31.927670586973065 -27.413856193753510 -27.403919809143829 -20.669047355955115 -20.665973273190978 -20.665972888459955 -11.395557427670219 -11.395301047748900 -11.395300766853925 -4.1165469539705644 -2.7058999212067079 -2.6939973063566267 -1.5060414245209299 -1.5034944594866777 -1.5034910459372333 -0.83844047666848098 -0.80642938759649541 -0.80286352687148455 -0.70289953182905462 -0.65489761138256186 -0.64110993048773901 -0.63595639143828842 -0.62982391604528964 -0.61594844363904278 -0.59963099140843168 -0.49077053189679581 -0.33285127254721053 -27.403919809143861 -20.665973273190751 -11.395301047748729 -2.6939973063566405 -1.5034944594866197 -0.80642938759651694 -0.65489761138246561 -0.64110993048793186 -0.63163268104297488 -0.62982391604533050 -0.61594844363895462 -0.49077053189699538 -0.33285127254761859 2.4214000954678724E-002 8.7994069577657846E-002 0.10854136540950074 0.11434942394158008 0.13239160254346521 0.15425254069140312 0.19300784563046189 0.25488443075462158 0.30181478493154251 0.36489877755038980 0.39135795477921526 0.39513941629598576 0.51863737064939786 0.53689561516747319 0.53806381737868747 0.65001792216878851 0.67469577581954643 0.72100456398722379 0.78029726082758488 0.79596811551178204 0.82870163456258639 0.86883019910940140 0.91027011264147073 0.92345441280603047 0.99170178748233184 1.0194720457966433 1.0199677072670337 1.1773798834699254 1.2289106907604714 1.2448679548447266 1.2814976708363899 1.2901745557300368 1.2974257258392419 1.3281974928963927 1.3538569238878617 1.4076182129802379 1.4345887288494568 1.4810967184667596 1.5455806111588541 1.5648203641616953 1.5749610189391579 1.6898155862806969 1.7085029020587861 1.7866850719929561 1.8070975674579794 2.1029133670973978 2.1070615698123030 2.1229064893372818 2.1865468125493792 2.3137022588406158 2.3977508657304578 2.8465384836573260 2.9358954428289583 2.9384971328767566 2.9392155184644588 2.9525780033754976 3.0599838379473305 3.0640292474238988 3.2951366077427191 3.4800603382812976 3.4843045516651459 3.5600849082746877 3.7350156794651768 3.8270904489210595 3.8456255319857844 3.8470082446710268 4.1592100147582434 4.2898007501627715 4.4941516553108070 0.10854136541046130 0.11434942394263668 0.13766758529148965 0.15425254069101979 0.19300784563077061 0.36489877755354994 0.39135795478626495 0.53806381740440590 0.65001792215965892 0.72100456398677504 0.77192566290097264 0.79596811551175828 0.86883019911098236 0.92345441281371721 1.0194720458004036 1.2289106907669880 1.2448679548432713 1.2814976708372803 1.2881536680283081 1.2974257258446984 1.3182917050574370 1.3538569238858758 1.4076182129799570 1.4345887288502550 1.4458684118243792 1.4810967184796564 1.5648203641743934 1.6898155862777877 1.7866850719883556 2.1070615698113140 2.1865468125497336 2.3977508657276303 2.9346616751414496 2.9358954428289552 2.9384971328768157 2.9392155184643660 3.0640292474258710 3.2318488618664496 3.2951366077427764 3.4800603382840238 3.5600849082749892 3.7350156794651181 3.8456255319857275 3.9331345469106931 4.1592100147552564 + @CHECKOUT-I, Total execution time (CPU/WALL): 203.41/ 26.29 seconds. +--executable xvtran finished with status 0 in 26.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774735 + PPPH 15378321 + PPHH 5491224 + PHPH 2842360 + PHHH 2028780 + HHHH 188311 + + TOTAL 36703731 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.84/ 4.20 seconds. +--executable xintprc finished with status 0 in 4.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.51/ 2.51 seconds. +--executable xfillfc finished with status 0 in 2.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94255 1.94255 1.94189 1.94189 1.93979 1.93858 + 1.93858 1.93431 1.93317 1.93317 1.91662 1.90714 1.90714 1.87573 + 1.87573 0.12283 0.12283 0.10253 0.10253 0.08689 0.07811 0.07019 + 0.06765 0.06765 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01702 0.01702 0.01235 0.01210 0.01210 0.01170 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00831 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 440.77/ 23.62 seconds. +--executable xdens finished with status 0 in 23.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.66/ 4.62 seconds. +--executable xanti finished with status 0 in 4.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 234.04/ 7.91 seconds. +--executable xbcktrn finished with status 0 in 7.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3708026059 + FE#1 y 0.0000000000 + C #2 x 1.3335203000 + C #2 y 0.0000000000 + C #3 x 0.0076809292 + C #3 y 1.4446298985 + C #3 z -2.5021723823 + C #4 x 0.0038404646 + C #4 y -1.4446298985 + O #5 x -1.6910968908 + O #5 y 0.0000000000 + O #6 x -0.0164982726 + O #6 y -1.7016959525 + O #6 z 2.9474238487 + O #7 x -0.0082491363 + O #7 y 1.7016959525 + + + FE#1 0.3708026059 0.0000000000 0.0000000000 + C #2 1.3335203000 0.0000000000 0.0000000000 + C #3 1 0.0038404646 0.7223149492 -1.2510861911 + C #3 2 0.0038404646 0.7223149492 1.2510861911 + C #4 0.0038404646 -1.4446298985 0.0000000000 + O #5 -1.6910968908 0.0000000000 0.0000000000 + O #6 1 -0.0082491363 -0.8508479762 1.4737119243 + O #6 2 -0.0082491363 -0.8508479762 -1.4737119243 + O #7 -0.0082491363 1.7016959525 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.0682781826 + FE#1 y -0.0000000005 + C #2 x 4.9294682794 + C #2 y -0.0000000001 + C #3 x -8.4482724398 + C #3 y 2.5907651352 + C #3 z -4.4873368438 + C #4 x -4.2241362199 + C #4 y -2.5907651347 + O #5 x 57.6207633437 + O #5 y -0.0000000000 + O #6 x -5.2063631872 + O #6 y 54.9098718184 + O #6 z -95.1066878267 + O #7 x -2.6031815936 + O #7 y -54.9098718184 + + + FE#1 -42.0682781826 -0.0000000005 0.0000000000 + C #2 4.9294682794 -0.0000000001 0.0000000000 + C #3 1 -4.2241362199 1.2953825676 -2.2436684219 + C #3 2 -4.2241362199 1.2953825676 2.2436684219 + C #4 -4.2241362199 -2.5907651347 0.0000000000 + O #5 57.6207633437 -0.0000000000 0.0000000000 + O #6 1 -2.6031815936 27.4549359092 -47.5533439133 + O #6 2 -2.6031815936 27.4549359092 47.5533439133 + O #7 -2.6031815936 -54.9098718184 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1069114601 + FE#1 y 0.0000000000 + C #2 x 0.7088112699 + C #2 y 0.0000000000 + C #3 x -0.0229844557 + C #3 y 0.7103599294 + C #3 z -1.2303794894 + C #4 x -0.0114922279 + C #4 y -0.7103599294 + O #5 x -0.7743532106 + O #5 y 0.0000000000 + O #6 x -0.0045952239 + O #6 y -0.7810345657 + O #6 z 1.3527915502 + O #7 x -0.0022976119 + O #7 y 0.7810345657 + + + FE#1 0.1069114601 0.0000000000 0.0000000000 + C #2 0.7088112699 0.0000000000 0.0000000000 + C #3 1 -0.0114922279 0.3551799647 -0.6151897447 + C #3 2 -0.0114922279 0.3551799647 0.6151897447 + C #4 -0.0114922279 -0.7103599294 0.0000000000 + O #5 -0.7743532106 0.0000000000 0.0000000000 + O #6 1 -0.0022976119 -0.3905172828 0.6763957751 + O #6 2 -0.0022976119 -0.3905172828 -0.6763957751 + O #7 -0.0022976119 0.7810345657 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85096781 -4.70469171 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.33 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4284544083 + FE#1 y 0.0000000004 + C #2 x 1.8909562497 + C #2 y 0.0000000001 + C #3 x 3.5073676379 + C #3 y 2.5195506801 + C #3 z -4.3639897910 + C #4 x 1.7536838189 + C #4 y -2.5195506806 + O #5 x -33.4809470470 + O #5 y 0.0000000000 + O #6 x 2.6003232881 + O #6 y -31.7827723534 + O #6 z 55.0493765216 + O #7 x 1.3001616441 + O #7 y 31.7827723534 + + + FE#1 22.4284544083 0.0000000004 0.0000000000 + C #2 1.8909562497 0.0000000001 0.0000000000 + C #3 1 1.7536838190 1.2597753400 -2.1819948955 + C #3 2 1.7536838190 1.2597753400 2.1819948955 + C #4 1.7536838189 -2.5195506806 0.0000000000 + O #5 -33.4809470470 0.0000000000 0.0000000000 + O #6 1 1.3001616441 -15.8913861767 27.5246882608 + O #6 2 1.3001616441 -15.8913861767 -27.5246882608 + O #7 1.3001616441 31.7827723534 0.0000000000 + + + Evaluation of 2e integral derivatives required 86.55 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0000335795 + FE#1 y 0.0000000000 + C #2 x -0.0000175272 + C #2 y 0.0000000000 + C #3 x 0.0000445268 + C #3 y -0.0000267132 + C #3 z 0.0000462685 + C #4 x 0.0000222634 + C #4 y 0.0000267132 + O #5 x 0.0000044296 + O #5 y 0.0000000000 + O #6 x -0.0000134087 + O #6 y 0.0000271539 + O #6 z -0.0000470320 + O #7 x -0.0000067044 + O #7 y -0.0000271539 + + + FE#1 -0.0000335795 0.0000000000 0.0000000000 + C #2 -0.0000175272 0.0000000000 0.0000000000 + C #3 1 0.0000222634 -0.0000133566 0.0000231343 + C #3 2 0.0000222634 -0.0000133566 -0.0000231343 + C #4 0.0000222634 0.0000267132 0.0000000000 + O #5 0.0000044296 0.0000000000 0.0000000000 + O #6 1 -0.0000067044 0.0000135770 -0.0000235160 + O #6 2 -0.0000067044 0.0000135770 0.0000235160 + O #7 -0.0000067044 -0.0000271539 0.0000000000 + + + Molecular gradient norm 0.107E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.44664475 -1.13525792 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 88.83/ 56.30 seconds. +--executable xvdint finished with status 0 in 56.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 13. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000033579501707 0.000000000000359 0.000000000000000 + -0.000017527227485 0.000000000000010 0.000000000000000 + 0.000022263416427 -0.000013356578340 0.000023134272075 + 0.000022263416427 -0.000013356578340 -0.000023134272075 + 0.000022263416475 0.000026713153176 0.000000000000000 + 0.000004429558072 0.000000000000032 0.000000000000000 + -0.000006704359361 0.000013576964243 -0.000023515991673 + -0.000006704359361 0.000013576964243 0.000023515991673 + -0.000006704359386 -0.000027153925686 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .18646E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337563343168605 -0.000017527227496 + [rFeCE] 3.493363827930602 -0.000027448651781 + [aCAxC] 1.604521092965286 -0.000055937574019 + [rFeCE] 3.493363827930602 -0.000027448651781 + [aCAxC] 1.604521092965286 -0.000055937574019 + [dC ] 2.094395102393197 -0.000000000000000 + [rFeCE] 3.493363827930602 -0.000027448651781 + [aCAxC] 1.604521092965286 -0.000055937574019 + [dnC ] -2.094395102393197 0.000000000000518 + [rFeOA] 5.530378657044091 0.000004429558061 + [aCAxC] 1.604521092965286 -0.000055937574019 + [d0 ] 0.000000000000000 0.000000000000043 + [rFeOE] 5.680056435865107 0.000027270798142 + [aCAxO] 1.588892504849508 0.000035283977675 + [d0 ] 0.000000000000000 0.000000000000043 + [rFeOE] 5.680056435865107 0.000027270798142 + [aCAxO] 1.588892504849508 0.000035283977675 + [d0 ] 0.000000000000000 0.000000000000043 + [rFeOE] 5.680056435865107 0.000027270798142 + [aCAxO] 1.588892504849508 0.000035283977675 + [d0 ] -0.000000000000000 0.000000000000043 + 12 -1 0 **** + Hessian from cycle 12 read. + BFGS update using last two gradients and previous step. + Optimization cycle 13. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.215705 0.224154 0.031212 -0.981825 0.041278 + rFeCE 0.224154 1.650454 -0.147220 0.040140 -0.704047 + aCAxC 0.031212 -0.147220 1.022084 0.002498 0.124268 + rFeOA -0.981825 0.040140 0.002498 1.144402 0.214798 + rFeOE 0.041278 -0.704047 0.124268 0.214798 1.587054 + aCAxO -0.023462 0.166061 -0.718931 0.004426 -0.115254 + + aCAxO + rFeCA -0.023462 + rFeCE 0.166061 + aCAxC -0.718931 + rFeOA 0.004426 + rFeOE -0.115254 + aCAxO 0.624319 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.037490 0.660136 0.210298 0.079727 0.639794 + rFeCE -0.040006 -0.215981 0.660836 -0.206079 -0.280918 + aCAxC 0.599989 -0.055433 0.040966 -0.750878 0.194216 + rFeOA 0.033862 0.682295 0.227627 -0.094273 -0.614266 + rFeOE -0.013007 -0.218868 0.682306 0.256550 0.266722 + aCAxO 0.797302 -0.032711 -0.006095 0.559153 -0.159892 + + 6 + rFeCA 0.320776 + rFeCE 0.627427 + aCAxC -0.183643 + rFeOA -0.308711 + rFeOE -0.591124 + aCAxO 0.158063 + The eigenvalues of the Hessian matrix: + 0.07594 0.11244 0.99803 1.47158 2.09248 2.49354 + Gradients along Hessian eigenvectors: + -0.00002 -0.00000 -0.00001 0.00014 -0.00002 -0.00003 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00014. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000175272 0.0000206200 1.7661624525 1.7661830725 + rFeCE -0.0000274487 0.0000037254 1.8486085180 1.8486122434 + aCAxC -0.0000559376 0.0059335237 91.9322867666 91.9382202903 + rFeOA 0.0000044296 0.0000185581 2.9265503386 2.9265688967 + rFeOE 0.0000272708 -0.0000112306 3.0057564077 3.0057451771 + aCAxO 0.0000352840 0.0043600704 91.0368346278 91.0411946983 +-------------------------------------------------------------------------- + Minimum force: 0.000004430 / RMS force: 0.000032140 + Updating structure... + Rotational constants (in cm-1): + 0.0303053378 0.0392857458 0.0392857458 + Rotational constants (in MHz): + 908.5312994282 1177.7571948225 1177.7571948225 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71050145 0.00000000 -0.00000000 + C 6 2.62710086 0.00000000 -0.00000000 + C 6 -0.82865380 1.74568611 -3.02361704 + C 6 -0.82865380 -3.49137223 0.00000000 + C 6 -0.82865380 1.74568611 3.02361704 + O 8 4.81991227 0.00000000 -0.00000000 + O 8 -0.81371494 2.83954869 -4.91824260 + O 8 -0.81371494 -5.67909738 0.00000000 + O 8 -0.81371494 2.83954869 4.91824260 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76618 0.00000 + C [ 3] 1.84861 2.59954 0.00000 + C [ 4] 1.84861 2.59954 3.20006 0.00000 + C [ 5] 1.84861 2.59954 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51399 3.51399 3.51399 + O [ 7] 3.00575 3.51381 1.15772 4.24233 4.24233 + O [ 8] 3.00575 3.51381 4.24233 1.15772 4.24233 + O [ 9] 3.00575 3.51381 4.24233 4.24233 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23308 0.00000 + O [ 8] 4.23308 5.20524 0.00000 + O [ 9] 4.23308 5.20524 5.20524 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303053378 0.0392857458 0.0392857458 + Rotational constants (in MHz): + 908.5312994282 1177.7571948225 1177.7571948225 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.40/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710501454161147 0.000000000000001 -0.000000000000002 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.627100855224663 0.000000000000003 -0.000000000000004 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.813714938749346 -5.679097375407813 0.000000000000015 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5481735446 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.70/ 0.11 SECONDS. + @TWOEL-I, 11919822 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782792 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647257 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34349871. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 50.20/ 19.12 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 51.57/ 19.28 seconds. +--executable xvmol finished with status 0 in 19.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.38/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.225150398996220 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225067148728840 0.2205006820D-03 + current occupation vector + 28 13 + 28 13 + 2 -1713.225067149374581 0.1105653563D-03 + current occupation vector + 28 13 + 28 13 + 3 -1713.225067150141285 0.7938897572D-04 + current occupation vector + 28 13 + 28 13 + 4 -1713.225067150405494 0.2705479233D-04 + current occupation vector + 28 13 + 28 13 + 5 -1713.225067150450059 0.8790928756D-05 + current occupation vector + 28 13 + 28 13 + 6 -1713.225067150464156 0.6608838464D-05 + current occupation vector + 28 13 + 28 13 + 7 -1713.225067150480072 0.8391237584D-05 + current occupation vector + 28 13 + 28 13 + 8 -1713.225067150491896 0.3491267023D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.225067150488712 0.2368208637D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.225067150495533 0.7421139384D-06 + current occupation vector + 28 13 + 28 13 + 11 -1713.225067150475979 0.4621931675D-06 + current occupation vector + 28 13 + 28 13 + 12 -1713.225067150454151 0.1354014376D-06 + current occupation vector + 28 13 + 28 13 + 13 -1713.225067150471432 0.7579047079D-07 + current occupation vector + 28 13 + 28 13 + 14 -1713.225067150474160 0.3603351839D-07 + current occupation vector + 28 13 + 28 13 + 15 -1713.225067150460063 0.1680037798D-07 + current occupation vector + 28 13 + 28 13 + 16 -1713.225067150475979 0.7611604735D-08 + current occupation vector + 28 13 + 28 13 + 17 -1713.225067150486439 0.6279171627D-08 + current occupation vector + 28 13 + 28 13 + 18 -1713.225067150483255 0.6279245124D-08 + current occupation vector + 28 13 + 28 13 + 19 -1713.225067150468703 0.1693770901D-08 + current occupation vector + 28 13 + 28 13 + 20 -1713.225067150466430 0.8633780357D-08 + current occupation vector + 28 13 + 28 13 + 21 -1713.225067150462337 0.2011770750D-08 + current occupation vector + 28 13 + 28 13 + 22 -1713.225067150462337 0.1533201122D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.225067150468249 0.2562825507D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225067150465975 0.3809056626D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225067150466430 0.3184757791D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225067150465065 0.2244162634D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225067150467794 0.4962155131D-09 + current occupation vector + 28 13 + 28 13 + 28 -1713.225067150469158 0.4052358449D-09 + current occupation vector + 28 13 + 28 13 + 29 -1713.225067150468249 0.9139582424D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225067150470522 0.5862639263D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.225067150469158 0.7360316800D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225067150471432 0.1770197322D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225067150470068 0.2917932562D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225067150460063 0.2916209496D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.225067150469613 0.1921729442D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000355 + E(SCF)= -1713.225067150473251 0.8853584532D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597675074 -7111.9608389799 A1 A' (1) + 2 2 -31.9276641507 -868.7959102701 A1 A' (1) + 3 3 -27.4138503972 -745.9687936291 A1 A' (1) + 4 98 -27.4039129654 -745.6983823629 E A'' (2) + 5 4 -27.4039129654 -745.6983823629 E A' (1) + 6 5 -20.6690461173 -562.4333384090 A1 A' (1) + 7 6 -20.6659744196 -562.3497532675 A' (1) + 8 99 -20.6659744196 -562.3497532675 A'' (2) + 9 7 -20.6659740349 -562.3497427968 A' (1) + 10 8 -11.3955540484 -310.0887902657 A1 A' (1) + 11 9 -11.3952966393 -310.0817858079 A' (1) + 12 100 -11.3952966393 -310.0817858079 A'' (2) + 13 10 -11.3952963583 -310.0817781633 A' (1) + 14 11 -4.1165409971 -112.0167753537 A1 A' (1) + 15 12 -2.7058935127 -73.6311058131 A1 A' (1) + 16 101 -2.6939911001 -73.3072247017 E A'' (2) + 17 13 -2.6939911001 -73.3072247017 E A' (1) + 18 14 -1.5060411818 -40.9814640145 A1 A' (1) + 19 15 -1.5035041398 -40.9124275917 A' (1) + 20 102 -1.5035041398 -40.9124275917 A'' (2) + 21 16 -1.5035000882 -40.9123173417 A' (1) + 22 17 -0.8384300680 -22.8148420332 A1 A' (1) + 23 18 -0.8064297882 -21.9440701516 E A' (1) + 24 103 -0.8064297882 -21.9440701516 E A'' (2) + 25 19 -0.8028655173 -21.8470814110 A1 A' (1) + 26 20 -0.7028920698 -19.1266656011 A1 A' (1) + 27 21 -0.6548878367 -17.8204040095 E A' (1) + 28 104 -0.6548878367 -17.8204040095 E A'' (2) + 29 105 -0.6411147406 -17.4456190106 E A'' (2) + 30 22 -0.6411147406 -17.4456190106 E A' (1) + 31 23 -0.6359590642 -17.3053259223 A1 A' (1) + 32 106 -0.6316386403 -17.1877612110 A2 A'' (2) + 33 24 -0.6298282776 -17.1384987380 E A' (1) + 34 107 -0.6298282776 -17.1384987380 E A'' (2) + 35 25 -0.6159544188 -16.7609718477 E A' (1) + 36 108 -0.6159544188 -16.7609718477 E A'' (2) + 37 26 -0.5996423785 -16.3170986639 A1 A' (1) + 38 27 -0.4907672054 -13.3544545854 E A' (1) + 39 109 -0.4907672054 -13.3544545854 E A'' (2) + 40 110 -0.3328449061 -9.0571703537 E A'' (2) + 41 28 -0.3328449061 -9.0571703537 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242144620 0.6589090090 A1 A' (1) + 43 30 0.0879938937 2.3944355789 A1 A' (1) + 44 31 0.1085512688 2.9538301938 E A' (1) + 45 111 0.1085512688 2.9538301938 E A'' (2) + 46 32 0.1143490606 3.1115961287 E A' (1) + 47 112 0.1143490606 3.1115961287 E A'' (2) + 48 33 0.1323907241 3.6025347524 A1 A' (1) + 49 113 0.1376748468 3.7463230407 A2 A'' (2) + 50 114 0.1542542724 4.1974721470 E A'' (2) + 51 34 0.1542542724 4.1974721471 E A' (1) + 52 35 0.1930024785 5.2518644407 E A' (1) + 53 115 0.1930024785 5.2518644407 E A'' (2) + 54 36 0.2549013968 6.9362196381 A1 A' (1) + 55 37 0.3018166552 8.2128487215 A1 A' (1) + 56 116 0.3648879084 9.9291047725 E A'' (2) + 57 38 0.3648879084 9.9291047727 E A' (1) + 58 117 0.3913900856 10.6502656793 E A'' (2) + 59 39 0.3913900856 10.6502656795 E A' (1) + 60 40 0.3951476661 10.7525146431 A1 A' (1) + 61 41 0.5186519246 14.1132363717 A1 A' (1) + 62 42 0.5368995331 14.6097790426 A1 A' (1) + 63 118 0.5380600143 14.6413573414 E A'' (2) + 64 43 0.5380600143 14.6413573417 E A' (1) + 65 119 0.6500344782 17.6883374105 E A'' (2) + 66 44 0.6500344783 17.6883374117 E A' (1) + 67 45 0.6746532563 18.3582484183 A1 A' (1) + 68 46 0.7209992463 19.6193869223 E A' (1) + 69 120 0.7209992463 19.6193869223 E A'' (2) + 70 121 0.7719254493 21.0051593570 A2 A'' (2) + 71 47 0.7802883773 21.2327261968 A1 A' (1) + 72 122 0.7959731472 21.6595304858 E A'' (2) + 73 48 0.7959731472 21.6595304858 E A' (1) + 74 49 0.8286913162 22.5498371243 A1 A' (1) + 75 123 0.8688204798 23.6418071818 E A'' (2) + 76 50 0.8688204798 23.6418071820 E A' (1) + 77 51 0.9102738656 24.7698111572 A1 A' (1) + 78 124 0.9234592962 25.1286049629 E A'' (2) + 79 52 0.9234592962 25.1286049635 E A' (1) + 80 53 0.9917087457 26.9857669003 A1 A' (1) + 81 125 1.0194716080 27.7412327911 E A'' (2) + 82 54 1.0194716080 27.7412327911 E A' (1) + 83 55 1.0199575928 27.7544571098 A1 A' (1) + 84 56 1.1774052614 32.0388259855 A1 A' (1) + 85 126 1.2289077973 33.4402812367 E A'' (2) + 86 57 1.2289077973 33.4402812369 E A' (1) + 87 127 1.2448910233 33.8752069265 E A'' (2) + 88 58 1.2448910233 33.8752069265 E A' (1) + 89 59 1.2815131364 34.8717452868 E A' (1) + 90 128 1.2815131364 34.8717452869 E A'' (2) + 91 129 1.2881524672 35.0524106629 A2 A'' (2) + 92 60 1.2902327399 35.1090177608 A1 A' (1) + 93 61 1.2974308146 35.3048873301 E A' (1) + 94 130 1.2974308146 35.3048873301 E A'' (2) + 95 131 1.3182920154 35.8725494634 A2 A'' (2) + 96 62 1.3282015475 36.1422015414 A1 A' (1) + 97 132 1.3538829708 36.8410285964 E A'' (2) + 98 63 1.3538829708 36.8410285965 E A' (1) + 99 133 1.4076056957 38.3028982622 E A'' (2) + 100 64 1.4076056957 38.3028982622 E A' (1) + 101 134 1.4346033407 39.0375415298 E A'' (2) + 102 65 1.4346033407 39.0375415298 E A' (1) + 103 135 1.4458803885 39.3444056029 A2 A'' (2) + 104 136 1.4810962824 40.3026787933 E A'' (2) + 105 66 1.4810962824 40.3026787934 E A' (1) + 106 67 1.5455915160 42.0576833228 A1 A' (1) + 107 137 1.5648663548 42.5821783500 E A'' (2) + 108 68 1.5648663550 42.5821783547 E A' (1) + 109 69 1.5749818589 42.8574352107 A1 A' (1) + 110 138 1.6897234393 45.9797123471 E A'' (2) + 111 70 1.6897234393 45.9797123473 E A' (1) + 112 71 1.7084456854 46.4891705644 A1 A' (1) + 113 139 1.7867083936 48.6188071228 E A'' (2) + 114 72 1.7867083936 48.6188071234 E A' (1) + 115 73 1.8070344238 49.1719065226 A1 A' (1) + 116 74 2.1029100445 57.2230914773 A1 A' (1) + 117 140 2.1070971637 57.3370287835 E A'' (2) + 118 75 2.1070971637 57.3370287836 E A' (1) + 119 76 2.1229075566 57.7672514461 A1 A' (1) + 120 141 2.1865281024 59.4984545096 E A'' (2) + 121 77 2.1865281024 59.4984545096 E A' (1) + 122 78 2.3136905444 62.9587204727 A1 A' (1) + 123 142 2.3977939222 65.2472897302 E A'' (2) + 124 79 2.3977939222 65.2472897311 E A' (1) + 125 80 2.8465061541 77.4573703092 A1 A' (1) + 126 143 2.9346616544 79.8562034283 A2 A'' (2) + 127 81 2.9358968969 79.8898160846 E A' (1) + 128 144 2.9358968969 79.8898160846 E A'' (2) + 129 82 2.9384941617 79.9604912535 E A' (1) + 130 145 2.9384941617 79.9604912535 E A'' (2) + 131 146 2.9392178609 79.9801841078 E A'' (2) + 132 83 2.9392178609 79.9801841078 E A' (1) + 133 84 2.9525771809 80.3437096885 A1 A' (1) + 134 85 3.0600266695 83.2675589177 A1 A' (1) + 135 86 3.0640381501 83.3767168550 E A' (1) + 136 147 3.0640381501 83.3767168550 E A'' (2) + 137 148 3.2318596185 87.9433711741 A2 A'' (2) + 138 87 3.2951254392 89.6649216782 E A' (1) + 139 149 3.2951254392 89.6649216783 E A'' (2) + 140 150 3.4800565900 94.6971541242 E A'' (2) + 141 88 3.4800565900 94.6971541243 E A' (1) + 142 89 3.4842971385 94.8125453162 A1 A' (1) + 143 90 3.5601197436 96.8757832921 E A' (1) + 144 151 3.5601197436 96.8757832921 E A'' (2) + 145 91 3.7350225330 101.6351301543 E A' (1) + 146 152 3.7350225330 101.6351301543 E A'' (2) + 147 92 3.8271095564 104.1409454528 A1 A' (1) + 148 153 3.8456236734 104.6447401882 E A'' (2) + 149 93 3.8456236734 104.6447401882 E A' (1) + 150 94 3.8470100044 104.6824641728 A1 A' (1) + 151 154 3.9331333292 107.0259989848 A2 A'' (2) + 152 155 4.1592233603 113.1782215022 E A'' (2) + 153 95 4.1592233603 113.1782215023 E A' (1) + 154 96 4.2898419032 116.7325327533 A1 A' (1) + 155 97 4.4940828029 122.2902101824 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 110.97/ 10.75 seconds. +--executable xvscf finished with status 0 in 10.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919822 AO integrals were read. + 7477416 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647257 AO integrals were read. + 5301362 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782792 AO integrals were read. + 10289605 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5060412 1 70 2.1029100 1 + 2 -1.5035041 1 71 2.1070972 1 + 3 -1.5035001 1 72 2.1229076 1 + 4 -0.8384301 1 73 2.1865281 1 + 5 -0.8064298 1 74 2.3136905 1 + 6 -0.8028655 1 75 2.3977939 1 + 7 -0.7028921 1 76 2.8465062 1 + 8 -0.6548878 1 77 2.9358969 1 + 9 -0.6411147 1 78 2.9384942 1 + 10 -0.6359591 1 79 2.9392179 1 + 11 -0.6298283 1 80 2.9525772 1 + 12 -0.6159544 1 81 3.0600267 1 + 13 -0.5996424 1 82 3.0640382 1 + 14 -0.4907672 1 83 3.2951254 1 + 15 -0.3328449 1 84 3.4800566 1 + 16 -1.5035041 2 85 3.4842971 1 + 17 -0.8064298 2 86 3.5601197 1 + 18 -0.6548878 2 87 3.7350225 1 + 19 -0.6411147 2 88 3.8271096 1 + 20 -0.6316386 2 89 3.8456237 1 + 21 -0.6298283 2 90 3.8470100 1 + 22 -0.6159544 2 91 4.1592234 1 + 23 -0.4907672 2 92 4.2898419 1 + 24 -0.3328449 2 93 4.4940828 1 + 25 0.0242145 1 94 0.1085513 2 + 26 0.0879939 1 95 0.1143491 2 + 27 0.1085513 1 96 0.1376748 2 + 28 0.1143491 1 97 0.1542543 2 + 29 0.1323907 1 98 0.1930025 2 + 30 0.1542543 1 99 0.3648879 2 + 31 0.1930025 1 100 0.3913901 2 + 32 0.2549014 1 101 0.5380600 2 + 33 0.3018167 1 102 0.6500345 2 + 34 0.3648879 1 103 0.7209992 2 + 35 0.3913901 1 104 0.7719254 2 + 36 0.3951477 1 105 0.7959731 2 + 37 0.5186519 1 106 0.8688205 2 + 38 0.5368995 1 107 0.9234593 2 + 39 0.5380600 1 108 1.0194716 2 + 40 0.6500345 1 109 1.2289078 2 + 41 0.6746533 1 110 1.2448910 2 + 42 0.7209992 1 111 1.2815131 2 + 43 0.7802884 1 112 1.2881525 2 + 44 0.7959731 1 113 1.2974308 2 + 45 0.8286913 1 114 1.3182920 2 + 46 0.8688205 1 115 1.3538830 2 + 47 0.9102739 1 116 1.4076057 2 + 48 0.9234593 1 117 1.4346033 2 + 49 0.9917087 1 118 1.4458804 2 + 50 1.0194716 1 119 1.4810963 2 + 51 1.0199576 1 120 1.5648664 2 + 52 1.1774053 1 121 1.6897234 2 + 53 1.2289078 1 122 1.7867084 2 + 54 1.2448910 1 123 2.1070972 2 + 55 1.2815131 1 124 2.1865281 2 + 56 1.2902327 1 125 2.3977939 2 + 57 1.2974308 1 126 2.9346617 2 + 58 1.3282015 1 127 2.9358969 2 + 59 1.3538830 1 128 2.9384942 2 + 60 1.4076057 1 129 2.9392179 2 + 61 1.4346033 1 130 3.0640382 2 + 62 1.4810963 1 131 3.2318596 2 + 63 1.5455915 1 132 3.2951254 2 + 64 1.5648664 1 133 3.4800566 2 + 65 1.5749819 1 134 3.5601197 2 + 66 1.6897234 1 135 3.7350225 2 + 67 1.7084457 1 136 3.8456237 2 + 68 1.7867084 1 137 3.9331333 2 + 69 1.8070344 1 138 4.1592234 2 +------------------------------------------------------------------------ + -1.5060411818128412 -1.5035041398038860 -1.5035000881916991 -0.83843006795315134 -0.80642978819086042 -0.80286551734027067 -0.70289206983362296 -0.65488783673869044 -0.64111474062856266 -0.63595906418697157 -0.62982827760349280 -0.61595441882986146 -0.59964237848759205 -0.49076720536879637 -0.33284490613806078 -1.5035041398035025 -0.80642978819045164 -0.65488783673836937 -0.64111474062891827 -0.63163864028179106 -0.62982827760313764 -0.61595441882956059 -0.49076720536858576 -0.33284490613983825 2.4214461989903287E-002 8.7993893722385599E-002 0.10855126879710285 0.11434906057420027 0.13239072411312239 0.15425427238947281 0.19300247853975078 0.25490139681977225 0.30181665521114964 0.36488790836889262 0.39139008564701888 0.39514766614697805 0.51865192460979070 0.53689953310318994 0.53806001431211137 0.65003447828047178 0.67465325626637274 0.72099924630260015 0.78028837728275668 0.79597314724585988 0.82869131616031400 0.86882047981274346 0.91027386564885315 0.92345929620957290 0.99170874569858170 1.0194716080150525 1.0199575928124329 1.1774052614148383 1.2289077973493523 1.2448910233098673 1.2815131364047330 1.2902327399051545 1.2974308145635107 1.3282015474978730 1.3538829707769831 1.4076056957182268 1.4346033406679388 1.4810962824260101 1.5455915160417375 1.5648663549638191 1.5749818589030189 1.6897234393214333 1.7084456854328307 1.7867083936427852 1.8070344237863969 2.1029100445257809 2.1070971637393394 2.1229075566250852 2.1865281024115180 2.3136905444041114 2.3977939221973070 2.8465061540834862 2.9358968969070061 2.9384941617290252 2.9392178608546717 2.9525771809349988 3.0600266694896510 3.0640381501130087 3.2951254392397771 3.4800565900029659 3.4842971385368773 3.5601197435667062 3.7350225330422830 3.8271095563907740 3.8456236733699756 3.8470100043789976 4.1592233602611071 4.2898419031973845 4.4940828029481326 0.10855126879747436 0.11434906057436452 0.13767484679468256 0.15425427238813097 0.19300247853979682 0.36488790836338203 0.39139008563804917 0.53806001430222228 0.65003447823576344 0.72099924630279710 0.77192544929552664 0.79597314724519341 0.86882047980790256 0.92345929619040845 1.0194716080140274 1.2289077973415661 1.2448910233085848 1.2815131364053498 1.2881524672087934 1.2974308145637010 1.3182920153685387 1.3538829707734494 1.4076056957179000 1.4346033406675527 1.4458803885331692 1.4810962824212495 1.5648663547911441 1.6897234393137757 1.7867083936205230 2.1070971637361948 2.1865281024114238 2.3977939221640678 2.9346616544425470 2.9358968969072459 2.9384941617291784 2.9392178608539634 3.0640381501158149 3.2318596185048984 3.2951254392399387 3.4800565900022886 3.5601197435669341 3.7350225330423878 3.8456236733693503 3.9331333292237476 4.1592233602559858 + @CHECKOUT-I, Total execution time (CPU/WALL): 167.70/ 22.06 seconds. +--executable xvtran finished with status 0 in 22.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774786 + PPPH 8991820 + PPHH 1877932 + PHPH 988413 + PHHH 412557 + HHHH 22875 + + TOTAL 23068383 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225067150473 a.u. + E2(AA) = -0.273594274337 a.u. + E2(AB) = -1.215229095216 a.u. + E2(TOT) = -1.762417643891 a.u. + Total MP2 energy = -1714.987484794364 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07797 [ 24 24 97 97]-0.07797 [ 15 24 30 97]-0.05470 +[ 24 15 97 30]-0.05470 [ 23 15 94 30] 0.04229 [ 15 23 30 94] 0.04229 +[ 24 14 97 27] 0.04229 [ 14 24 27 97] 0.04229 [ 24 24 97 95]-0.04214 +[ 24 24 95 97]-0.04214 [ 15 15 30 28]-0.04214 [ 15 15 28 30]-0.04214 +[ 15 14 30 27] 0.03909 [ 14 15 27 30] 0.03909 [ 24 23 97 94] 0.03909 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865823773. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.87/ 3.10 seconds. +--executable xintprc finished with status 0 in 3.14 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762417643891 a.u. + The total correlation energy is -1.417220495824 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98216467E-01. + Largest element of DIIS residual : 0.98216467E-01. + The total correlation energy is -1.726352319576 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85614569E-01. + Largest element of DIIS residual : 0.20234115E-01. + The total correlation energy is -1.600159653813 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36811508E-01. + Largest element of DIIS residual : 0.17644613E-01. + The total correlation energy is -1.604462380017 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10810842E-01. + Largest element of DIIS residual : 0.75154395E-02. + The total correlation energy is -1.623679542650 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38520758E-02. + Largest element of DIIS residual : 0.35725335E-02. + The total correlation energy is -1.624827030091 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36424046E-02. + Largest element of DIIS residual : 0.25800444E-02. + The total correlation energy is -1.625824970498 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13185045E-02. + Largest element of DIIS residual : 0.86075965E-03. + The total correlation energy is -1.627697716915 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79892540E-03. + Largest element of DIIS residual : -0.39894784E-03. + The total correlation energy is -1.627192660955 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27808811E-03. + Largest element of DIIS residual : -0.17322525E-03. + The total correlation energy is -1.627116901638 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18440932E-03. + Largest element of DIIS residual : 0.11305483E-03. + The total correlation energy is -1.627291193806 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81211831E-04. + Largest element of DIIS residual : 0.77022174E-04. + The total correlation energy is -1.627186270633 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51723810E-04. + Largest element of DIIS residual : 0.32781445E-04. + The total correlation energy is -1.627233671401 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27672585E-04. + Largest element of DIIS residual : -0.21751542E-04. + The total correlation energy is -1.627249738678 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12561233E-04. + Largest element of DIIS residual : 0.11864247E-04. + The total correlation energy is -1.627237006884 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13442525E-04. + Largest element of DIIS residual : -0.72436385E-05. + The total correlation energy is -1.627237747110 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79373150E-05. + Largest element of DIIS residual : 0.45020555E-05. + The total correlation energy is -1.627243260058 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44425203E-05. + Largest element of DIIS residual : 0.35788377E-05. + The total correlation energy is -1.627236792951 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22726816E-05. + Largest element of DIIS residual : -0.19865155E-05. + The total correlation energy is -1.627239538147 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19914450E-05. + Largest element of DIIS residual : -0.17473074E-05. + The total correlation energy is -1.627238863337 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94922943E-06. + Largest element of DIIS residual : -0.91203533E-06. + The total correlation energy is -1.627238041737 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95209746E-06. + Largest element of DIIS residual : -0.59609896E-06. + The total correlation energy is -1.627237806003 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37277127E-06. + Largest element of DIIS residual : -0.32313082E-06. + The total correlation energy is -1.627237999600 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21771009E-06. + Largest element of DIIS residual : -0.14174111E-06. + The total correlation energy is -1.627237561397 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92442646E-07. + Largest element of DIIS residual : 0.15231325E-06. + The total correlation energy is -1.627237757968 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17206412E-06. + Largest element of DIIS residual : -0.76252084E-07. + The total correlation energy is -1.627237654135 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51613573E-07. + Largest element of DIIS residual : 0.64244207E-07. + The total correlation energy is -1.627237621148 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67900103E-07. + Largest element of DIIS residual : -0.34817377E-07. + The total correlation energy is -1.627237629538 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29539945E-07. + Largest element of DIIS residual : 0.29588034E-07. + The total correlation energy is -1.627237654547 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19831312E-07. + Largest element of DIIS residual : 0.17168668E-07. + The total correlation energy is -1.627237636007 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16509267E-07. + Largest element of DIIS residual : 0.18245879E-07. + The total correlation energy is -1.627237655828 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.78880036E-08. + Largest element of DIIS residual : 0.71709935E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627237651477 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11073 [ 14 27 ] 0.11073 [ 13 33 ] 0.08135 +[ 13 25 ] 0.07031 [ 14 28 ]-0.06764 [ 23 95 ]-0.06764 +[ 13 32 ]-0.06686 [ 10 32 ] 0.05087 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04764 [ 8 27 ]-0.04764 [ 13 36 ] 0.04579 +[ 8 28 ] 0.04572 [ 18 95 ] 0.04572 [ 10 33 ]-0.04388 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3073866059. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05830 [ 24 24 97 97]-0.05830 [ 23 23 94 94]-0.03331 +[ 14 14 27 27]-0.03331 [ 24 24 97 95]-0.02975 [ 24 24 95 97]-0.02975 +[ 15 15 30 28]-0.02975 [ 15 15 28 30]-0.02975 [ 23 15 94 30] 0.02886 +[ 15 23 30 94] 0.02886 [ 24 14 97 27] 0.02886 [ 14 24 27 97] 0.02886 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02840 [ 15 24 30 97]-0.02840 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805777395. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762417643891 -1714.987484794364 DIIS + 1 -1.417220495824 -1714.642287646298 DIIS + 2 -1.726352319576 -1714.951419470049 DIIS + 3 -1.600159653813 -1714.825226804287 DIIS + 4 -1.604462380017 -1714.829529530490 DIIS + 5 -1.623679542650 -1714.848746693123 DIIS + 6 -1.624827030091 -1714.849894180564 DIIS + 7 -1.625824970498 -1714.850892120971 DIIS + 8 -1.627697716915 -1714.852764867388 DIIS + 9 -1.627192660955 -1714.852259811428 DIIS + 10 -1.627116901638 -1714.852184052111 DIIS + 11 -1.627291193806 -1714.852358344280 DIIS + 12 -1.627186270633 -1714.852253421106 DIIS + 13 -1.627233671401 -1714.852300821874 DIIS + 14 -1.627249738678 -1714.852316889152 DIIS + 15 -1.627237006884 -1714.852304157357 DIIS + 16 -1.627237747110 -1714.852304897583 DIIS + 17 -1.627243260058 -1714.852310410531 DIIS + 18 -1.627236792951 -1714.852303943424 DIIS + 19 -1.627239538147 -1714.852306688621 DIIS + 20 -1.627238863337 -1714.852306013811 DIIS + 21 -1.627238041737 -1714.852305192211 DIIS + 22 -1.627237806003 -1714.852304956476 DIIS + 23 -1.627237999600 -1714.852305150073 DIIS + 24 -1.627237561397 -1714.852304711870 DIIS + 25 -1.627237757968 -1714.852304908442 DIIS + 26 -1.627237654135 -1714.852304804608 DIIS + 27 -1.627237621148 -1714.852304771621 DIIS + 28 -1.627237629538 -1714.852304780011 DIIS + 29 -1.627237654547 -1714.852304805020 DIIS + 30 -1.627237636007 -1714.852304786480 DIIS + 31 -1.627237651477 -1714.852304801951 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852304801951 + E(CCSD + T(CCSD)) = -1714.982813081524 + E(CCSD(T)) = -1714.949093725169 + @CHECKOUT-I, Total execution time (CPU/WALL): 28130.10/ 898.22 seconds. +--executable xvcc finished with status 0 in 898.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.62719800E-01. + Largest element of DIIS residual : -0.62719800E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.57689404E-01. + Largest element of DIIS residual : -0.73847860E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71312152E-02. + Largest element of DIIS residual : 0.24022881E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17206419E-02. + Largest element of DIIS residual : -0.18021521E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71014626E-03. + Largest element of DIIS residual : 0.58534875E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47061752E-03. + Largest element of DIIS residual : -0.43626875E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20164736E-03. + Largest element of DIIS residual : -0.15489807E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89656940E-04. + Largest element of DIIS residual : 0.80405711E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51496994E-04. + Largest element of DIIS residual : -0.49864214E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27044384E-04. + Largest element of DIIS residual : 0.26813401E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19171132E-04. + Largest element of DIIS residual : -0.14691014E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76043241E-05. + Largest element of DIIS residual : -0.43401428E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59340390E-05. + Largest element of DIIS residual : -0.45003128E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30045440E-05. + Largest element of DIIS residual : -0.37365033E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18298029E-05. + Largest element of DIIS residual : -0.14262238E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13994458E-05. + Largest element of DIIS residual : -0.94915188E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54271201E-06. + Largest element of DIIS residual : -0.37495823E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33662790E-06. + Largest element of DIIS residual : -0.30366051E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20792488E-06. + Largest element of DIIS residual : -0.15048360E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18913101E-06. + Largest element of DIIS residual : 0.15092168E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.52754788E-07. + Largest element of DIIS residual : -0.46620734E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31884886E-07. + Largest element of DIIS residual : 0.17433788E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16722824E-07. + Largest element of DIIS residual : -0.14630688E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88057140E-08. + Largest element of DIIS residual : -0.86348620E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1994.74/ 69.23 seconds. +--executable xlambda finished with status 0 in 69.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225067150473251 0.0000000000D+00 + + + calling reload -8850655420318 -8850655420473 -8850655389829 -8850655365804 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000355 + E(SCF)= -1713.225067150473251 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597675074 -7111.9608389799 A1 A' (1) + 2 2 -31.9276641507 -868.7959102701 A1 A' (1) + 3 3 -27.4138503972 -745.9687936291 A1 A' (1) + 4 98 -27.4039129654 -745.6983823629 E A'' (2) + 5 4 -27.4039129654 -745.6983823629 E A' (1) + 6 5 -20.6690461173 -562.4333384090 A1 A' (1) + 7 6 -20.6659744196 -562.3497532675 A' (1) + 8 99 -20.6659744196 -562.3497532675 A'' (2) + 9 7 -20.6659740349 -562.3497427968 A' (1) + 10 8 -11.3955540484 -310.0887902657 A1 A' (1) + 11 9 -11.3952966393 -310.0817858079 A' (1) + 12 100 -11.3952966393 -310.0817858079 A'' (2) + 13 10 -11.3952963583 -310.0817781633 A' (1) + 14 11 -4.1165409971 -112.0167753537 A1 A' (1) + 15 12 -2.7058935127 -73.6311058131 A1 A' (1) + 16 101 -2.6939911001 -73.3072247017 E A'' (2) + 17 13 -2.6939911001 -73.3072247017 E A' (1) + 18 14 -1.5060411818 -40.9814640145 A1 A' (1) + 19 15 -1.5035041398 -40.9124275917 A' (1) + 20 102 -1.5035041398 -40.9124275917 A'' (2) + 21 16 -1.5035000882 -40.9123173417 A' (1) + 22 17 -0.8384300680 -22.8148420332 A1 A' (1) + 23 18 -0.8064297882 -21.9440701516 E A' (1) + 24 103 -0.8064297882 -21.9440701516 E A'' (2) + 25 19 -0.8028655173 -21.8470814110 A1 A' (1) + 26 20 -0.7028920698 -19.1266656011 A1 A' (1) + 27 21 -0.6548878367 -17.8204040095 E A' (1) + 28 104 -0.6548878367 -17.8204040095 E A'' (2) + 29 105 -0.6411147406 -17.4456190106 E A'' (2) + 30 22 -0.6411147406 -17.4456190106 E A' (1) + 31 23 -0.6359590642 -17.3053259223 A1 A' (1) + 32 106 -0.6316386403 -17.1877612110 A2 A'' (2) + 33 24 -0.6298282776 -17.1384987380 E A' (1) + 34 107 -0.6298282776 -17.1384987380 E A'' (2) + 35 25 -0.6159544188 -16.7609718477 E A' (1) + 36 108 -0.6159544188 -16.7609718477 E A'' (2) + 37 26 -0.5996423785 -16.3170986639 A1 A' (1) + 38 27 -0.4907672054 -13.3544545854 E A' (1) + 39 109 -0.4907672054 -13.3544545854 E A'' (2) + 40 110 -0.3328449061 -9.0571703537 E A'' (2) + 41 28 -0.3328449061 -9.0571703537 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242144620 0.6589090090 A1 A' (1) + 43 30 0.0879938937 2.3944355789 A1 A' (1) + 44 31 0.1085512688 2.9538301938 E A' (1) + 45 111 0.1085512688 2.9538301938 E A'' (2) + 46 32 0.1143490606 3.1115961287 E A' (1) + 47 112 0.1143490606 3.1115961287 E A'' (2) + 48 33 0.1323907241 3.6025347524 A1 A' (1) + 49 113 0.1376748468 3.7463230407 A2 A'' (2) + 50 114 0.1542542724 4.1974721470 E A'' (2) + 51 34 0.1542542724 4.1974721471 E A' (1) + 52 35 0.1930024785 5.2518644407 E A' (1) + 53 115 0.1930024785 5.2518644407 E A'' (2) + 54 36 0.2549013968 6.9362196381 A1 A' (1) + 55 37 0.3018166552 8.2128487215 A1 A' (1) + 56 116 0.3648879084 9.9291047725 E A'' (2) + 57 38 0.3648879084 9.9291047727 E A' (1) + 58 117 0.3913900856 10.6502656793 E A'' (2) + 59 39 0.3913900856 10.6502656795 E A' (1) + 60 40 0.3951476661 10.7525146431 A1 A' (1) + 61 41 0.5186519246 14.1132363717 A1 A' (1) + 62 42 0.5368995331 14.6097790426 A1 A' (1) + 63 118 0.5380600143 14.6413573414 E A'' (2) + 64 43 0.5380600143 14.6413573417 E A' (1) + 65 119 0.6500344782 17.6883374105 E A'' (2) + 66 44 0.6500344783 17.6883374117 E A' (1) + 67 45 0.6746532563 18.3582484183 A1 A' (1) + 68 46 0.7209992463 19.6193869223 E A' (1) + 69 120 0.7209992463 19.6193869223 E A'' (2) + 70 121 0.7719254493 21.0051593570 A2 A'' (2) + 71 47 0.7802883773 21.2327261968 A1 A' (1) + 72 122 0.7959731472 21.6595304858 E A'' (2) + 73 48 0.7959731472 21.6595304858 E A' (1) + 74 49 0.8286913162 22.5498371243 A1 A' (1) + 75 123 0.8688204798 23.6418071818 E A'' (2) + 76 50 0.8688204798 23.6418071820 E A' (1) + 77 51 0.9102738656 24.7698111572 A1 A' (1) + 78 124 0.9234592962 25.1286049629 E A'' (2) + 79 52 0.9234592962 25.1286049635 E A' (1) + 80 53 0.9917087457 26.9857669003 A1 A' (1) + 81 125 1.0194716080 27.7412327911 E A'' (2) + 82 54 1.0194716080 27.7412327911 E A' (1) + 83 55 1.0199575928 27.7544571098 A1 A' (1) + 84 56 1.1774052614 32.0388259855 A1 A' (1) + 85 126 1.2289077973 33.4402812367 E A'' (2) + 86 57 1.2289077973 33.4402812369 E A' (1) + 87 127 1.2448910233 33.8752069265 E A'' (2) + 88 58 1.2448910233 33.8752069265 E A' (1) + 89 59 1.2815131364 34.8717452868 E A' (1) + 90 128 1.2815131364 34.8717452869 E A'' (2) + 91 129 1.2881524672 35.0524106629 A2 A'' (2) + 92 60 1.2902327399 35.1090177608 A1 A' (1) + 93 61 1.2974308146 35.3048873301 E A' (1) + 94 130 1.2974308146 35.3048873301 E A'' (2) + 95 131 1.3182920154 35.8725494634 A2 A'' (2) + 96 62 1.3282015475 36.1422015414 A1 A' (1) + 97 132 1.3538829708 36.8410285964 E A'' (2) + 98 63 1.3538829708 36.8410285965 E A' (1) + 99 133 1.4076056957 38.3028982622 E A'' (2) + 100 64 1.4076056957 38.3028982622 E A' (1) + 101 134 1.4346033407 39.0375415298 E A'' (2) + 102 65 1.4346033407 39.0375415298 E A' (1) + 103 135 1.4458803885 39.3444056029 A2 A'' (2) + 104 136 1.4810962824 40.3026787933 E A'' (2) + 105 66 1.4810962824 40.3026787934 E A' (1) + 106 67 1.5455915160 42.0576833228 A1 A' (1) + 107 137 1.5648663548 42.5821783500 E A'' (2) + 108 68 1.5648663550 42.5821783547 E A' (1) + 109 69 1.5749818589 42.8574352107 A1 A' (1) + 110 138 1.6897234393 45.9797123471 E A'' (2) + 111 70 1.6897234393 45.9797123473 E A' (1) + 112 71 1.7084456854 46.4891705644 A1 A' (1) + 113 139 1.7867083936 48.6188071228 E A'' (2) + 114 72 1.7867083936 48.6188071234 E A' (1) + 115 73 1.8070344238 49.1719065226 A1 A' (1) + 116 74 2.1029100445 57.2230914773 A1 A' (1) + 117 140 2.1070971637 57.3370287835 E A'' (2) + 118 75 2.1070971637 57.3370287836 E A' (1) + 119 76 2.1229075566 57.7672514461 A1 A' (1) + 120 141 2.1865281024 59.4984545096 E A'' (2) + 121 77 2.1865281024 59.4984545096 E A' (1) + 122 78 2.3136905444 62.9587204727 A1 A' (1) + 123 142 2.3977939222 65.2472897302 E A'' (2) + 124 79 2.3977939222 65.2472897311 E A' (1) + 125 80 2.8465061541 77.4573703092 A1 A' (1) + 126 143 2.9346616544 79.8562034283 A2 A'' (2) + 127 81 2.9358968969 79.8898160846 E A' (1) + 128 144 2.9358968969 79.8898160846 E A'' (2) + 129 82 2.9384941617 79.9604912535 E A' (1) + 130 145 2.9384941617 79.9604912535 E A'' (2) + 131 146 2.9392178609 79.9801841078 E A'' (2) + 132 83 2.9392178609 79.9801841078 E A' (1) + 133 84 2.9525771809 80.3437096885 A1 A' (1) + 134 85 3.0600266695 83.2675589177 A1 A' (1) + 135 86 3.0640381501 83.3767168550 E A' (1) + 136 147 3.0640381501 83.3767168550 E A'' (2) + 137 148 3.2318596185 87.9433711741 A2 A'' (2) + 138 87 3.2951254392 89.6649216782 E A' (1) + 139 149 3.2951254392 89.6649216783 E A'' (2) + 140 150 3.4800565900 94.6971541242 E A'' (2) + 141 88 3.4800565900 94.6971541243 E A' (1) + 142 89 3.4842971385 94.8125453162 A1 A' (1) + 143 90 3.5601197436 96.8757832921 E A' (1) + 144 151 3.5601197436 96.8757832921 E A'' (2) + 145 91 3.7350225330 101.6351301543 E A' (1) + 146 152 3.7350225330 101.6351301543 E A'' (2) + 147 92 3.8271095564 104.1409454528 A1 A' (1) + 148 153 3.8456236734 104.6447401882 E A'' (2) + 149 93 3.8456236734 104.6447401882 E A' (1) + 150 94 3.8470100044 104.6824641728 A1 A' (1) + 151 154 3.9331333292 107.0259989848 A2 A'' (2) + 152 155 4.1592233603 113.1782215022 E A'' (2) + 153 95 4.1592233603 113.1782215023 E A' (1) + 154 96 4.2898419032 116.7325327533 A1 A' (1) + 155 97 4.4940828029 122.2902101824 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.92/ 0.79 seconds. +--executable xvscf finished with status 0 in 0.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919822 AO integrals were read. + 12752369 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647257 AO integrals were read. + 8130320 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782792 AO integrals were read. + 15823736 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597675 1 79 1.4810963 1 + 2 -31.9276642 1 80 1.5455915 1 + 3 -27.4138504 1 81 1.5648664 1 + 4 -27.4039130 1 82 1.5749819 1 + 5 -20.6690461 1 83 1.6897234 1 + 6 -20.6659744 1 84 1.7084457 1 + 7 -20.6659740 1 85 1.7867084 1 + 8 -11.3955540 1 86 1.8070344 1 + 9 -11.3952966 1 87 2.1029100 1 + 10 -11.3952964 1 88 2.1070972 1 + 11 -4.1165410 1 89 2.1229076 1 + 12 -2.7058935 1 90 2.1865281 1 + 13 -2.6939911 1 91 2.3136905 1 + 14 -1.5060412 1 92 2.3977939 1 + 15 -1.5035041 1 93 2.8465062 1 + 16 -1.5035001 1 94 2.9358969 1 + 17 -0.8384301 1 95 2.9384942 1 + 18 -0.8064298 1 96 2.9392179 1 + 19 -0.8028655 1 97 2.9525772 1 + 20 -0.7028921 1 98 3.0600267 1 + 21 -0.6548878 1 99 3.0640382 1 + 22 -0.6411147 1 100 3.2951254 1 + 23 -0.6359591 1 101 3.4800566 1 + 24 -0.6298283 1 102 3.4842971 1 + 25 -0.6159544 1 103 3.5601197 1 + 26 -0.5996424 1 104 3.7350225 1 + 27 -0.4907672 1 105 3.8271096 1 + 28 -0.3328449 1 106 3.8456237 1 + 29 -27.4039130 2 107 3.8470100 1 + 30 -20.6659744 2 108 4.1592234 1 + 31 -11.3952966 2 109 4.2898419 1 + 32 -2.6939911 2 110 4.4940828 1 + 33 -1.5035041 2 111 0.1085513 2 + 34 -0.8064298 2 112 0.1143491 2 + 35 -0.6548878 2 113 0.1376748 2 + 36 -0.6411147 2 114 0.1542543 2 + 37 -0.6316386 2 115 0.1930025 2 + 38 -0.6298283 2 116 0.3648879 2 + 39 -0.6159544 2 117 0.3913901 2 + 40 -0.4907672 2 118 0.5380600 2 + 41 -0.3328449 2 119 0.6500345 2 + 42 0.0242145 1 120 0.7209992 2 + 43 0.0879939 1 121 0.7719254 2 + 44 0.1085513 1 122 0.7959731 2 + 45 0.1143491 1 123 0.8688205 2 + 46 0.1323907 1 124 0.9234593 2 + 47 0.1542543 1 125 1.0194716 2 + 48 0.1930025 1 126 1.2289078 2 + 49 0.2549014 1 127 1.2448910 2 + 50 0.3018167 1 128 1.2815131 2 + 51 0.3648879 1 129 1.2881525 2 + 52 0.3913901 1 130 1.2974308 2 + 53 0.3951477 1 131 1.3182920 2 + 54 0.5186519 1 132 1.3538830 2 + 55 0.5368995 1 133 1.4076057 2 + 56 0.5380600 1 134 1.4346033 2 + 57 0.6500345 1 135 1.4458804 2 + 58 0.6746533 1 136 1.4810963 2 + 59 0.7209992 1 137 1.5648664 2 + 60 0.7802884 1 138 1.6897234 2 + 61 0.7959731 1 139 1.7867084 2 + 62 0.8286913 1 140 2.1070972 2 + 63 0.8688205 1 141 2.1865281 2 + 64 0.9102739 1 142 2.3977939 2 + 65 0.9234593 1 143 2.9346617 2 + 66 0.9917087 1 144 2.9358969 2 + 67 1.0194716 1 145 2.9384942 2 + 68 1.0199576 1 146 2.9392179 2 + 69 1.1774053 1 147 3.0640382 2 + 70 1.2289078 1 148 3.2318596 2 + 71 1.2448910 1 149 3.2951254 2 + 72 1.2815131 1 150 3.4800566 2 + 73 1.2902327 1 151 3.5601197 2 + 74 1.2974308 1 152 3.7350225 2 + 75 1.3282015 1 153 3.8456237 2 + 76 1.3538830 1 154 3.9331333 2 + 77 1.4076057 1 155 4.1592234 2 + 78 1.4346033 1 +------------------------------------------------------------------------ + -261.35976750744186 -31.927664150662437 -27.413850397223900 -27.403912965442405 -20.669046117257327 -20.665974419643220 -20.665974034850155 -11.395554048374452 -11.395296639271086 -11.395296358336463 -4.1165409970939058 -2.7058935126800296 -2.6939911001252255 -1.5060411818128412 -1.5035041398038860 -1.5035000881916991 -0.83843006795315134 -0.80642978819086042 -0.80286551734027067 -0.70289206983362296 -0.65488783673869044 -0.64111474062856266 -0.63595906418697157 -0.62982827760349280 -0.61595441882986146 -0.59964237848759205 -0.49076720536879637 -0.33284490613806078 -27.403912965443119 -20.665974419642588 -11.395296639270688 -2.6939911001254124 -1.5035041398035025 -0.80642978819045164 -0.65488783673836937 -0.64111474062891827 -0.63163864028179106 -0.62982827760313764 -0.61595441882956059 -0.49076720536858576 -0.33284490613983825 2.4214461989903287E-002 8.7993893722385599E-002 0.10855126879710285 0.11434906057420027 0.13239072411312239 0.15425427238947281 0.19300247853975078 0.25490139681977225 0.30181665521114964 0.36488790836889262 0.39139008564701888 0.39514766614697805 0.51865192460979070 0.53689953310318994 0.53806001431211137 0.65003447828047178 0.67465325626637274 0.72099924630260015 0.78028837728275668 0.79597314724585988 0.82869131616031400 0.86882047981274346 0.91027386564885315 0.92345929620957290 0.99170874569858170 1.0194716080150525 1.0199575928124329 1.1774052614148383 1.2289077973493523 1.2448910233098673 1.2815131364047330 1.2902327399051545 1.2974308145635107 1.3282015474978730 1.3538829707769831 1.4076056957182268 1.4346033406679388 1.4810962824260101 1.5455915160417375 1.5648663549638191 1.5749818589030189 1.6897234393214333 1.7084456854328307 1.7867083936427852 1.8070344237863969 2.1029100445257809 2.1070971637393394 2.1229075566250852 2.1865281024115180 2.3136905444041114 2.3977939221973070 2.8465061540834862 2.9358968969070061 2.9384941617290252 2.9392178608546717 2.9525771809349988 3.0600266694896510 3.0640381501130087 3.2951254392397771 3.4800565900029659 3.4842971385368773 3.5601197435667062 3.7350225330422830 3.8271095563907740 3.8456236733699756 3.8470100043789976 4.1592233602611071 4.2898419031973845 4.4940828029481326 0.10855126879747436 0.11434906057436452 0.13767484679468256 0.15425427238813097 0.19300247853979682 0.36488790836338203 0.39139008563804917 0.53806001430222228 0.65003447823576344 0.72099924630279710 0.77192544929552664 0.79597314724519341 0.86882047980790256 0.92345929619040845 1.0194716080140274 1.2289077973415661 1.2448910233085848 1.2815131364053498 1.2881524672087934 1.2974308145637010 1.3182920153685387 1.3538829707734494 1.4076056957179000 1.4346033406675527 1.4458803885331692 1.4810962824212495 1.5648663547911441 1.6897234393137757 1.7867083936205230 2.1070971637361948 2.1865281024114238 2.3977939221640678 2.9346616544425470 2.9358968969072459 2.9384941617291784 2.9392178608539634 3.0640381501158149 3.2318596185048984 3.2951254392399387 3.4800565900022886 3.5601197435669341 3.7350225330423878 3.8456236733693503 3.9331333292237476 4.1592233602559858 + @CHECKOUT-I, Total execution time (CPU/WALL): 188.37/ 25.68 seconds. +--executable xvtran finished with status 0 in 25.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774786 + PPPH 15378641 + PPHH 5491761 + PHPH 2842662 + PHHH 2029690 + HHHH 188885 + + TOTAL 36706425 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.17/ 4.27 seconds. +--executable xintprc finished with status 0 in 4.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.49/ 2.49 seconds. +--executable xfillfc finished with status 0 in 2.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94255 1.94255 1.94189 1.94189 1.93979 1.93858 + 1.93858 1.93431 1.93317 1.93317 1.91662 1.90714 1.90714 1.87573 + 1.87573 0.12283 0.12283 0.10252 0.10252 0.08689 0.07811 0.07019 + 0.06765 0.06765 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01702 0.01702 0.01235 0.01210 0.01210 0.01170 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00831 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 441.49/ 23.80 seconds. +--executable xdens finished with status 0 in 23.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.46/ 5.24 seconds. +--executable xanti finished with status 0 in 5.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.63/ 8.36 seconds. +--executable xbcktrn finished with status 0 in 8.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3706816128 + FE#1 y -0.0000000000 + C #2 x 1.3335440446 + C #2 y 0.0000000000 + C #3 x 0.0076553038 + C #3 y 1.4446794571 + C #3 z -2.5022582204 + C #4 x 0.0038276519 + C #4 y -1.4446794571 + O #5 x -1.6911031657 + O #5 y -0.0000000000 + O #6 x -0.0164036317 + O #6 y -1.7017383066 + O #6 z 2.9474972082 + O #7 x -0.0082018158 + O #7 y 1.7017383066 + + + FE#1 0.3706816128 -0.0000000000 0.0000000000 + C #2 1.3335440446 0.0000000000 0.0000000000 + C #3 1 0.0038276519 0.7223397286 -1.2511291102 + C #3 2 0.0038276519 0.7223397286 1.2511291102 + C #4 0.0038276519 -1.4446794571 0.0000000000 + O #5 -1.6911031657 -0.0000000000 0.0000000000 + O #6 1 -0.0082018158 -0.8508691533 1.4737486041 + O #6 2 -0.0082018158 -0.8508691533 -1.4737486041 + O #7 -0.0082018158 1.7017383066 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.0549756745 + FE#1 y 0.0000000004 + C #2 x 4.9293521514 + C #2 y -0.0000000001 + C #3 x -8.4525497409 + C #3 y 2.5897233837 + C #3 z -4.4855324783 + C #4 x -4.2262748705 + C #4 y -2.5897233837 + O #5 x 57.6199035566 + O #5 y 0.0000000000 + O #6 x -5.2103036147 + O #6 y 54.9100184932 + O #6 z -95.1069418749 + O #7 x -2.6051518073 + O #7 y -54.9100184934 + + + FE#1 -42.0549756745 0.0000000004 0.0000000000 + C #2 4.9293521514 -0.0000000001 0.0000000000 + C #3 1 -4.2262748704 1.2948616918 -2.2427662392 + C #3 2 -4.2262748704 1.2948616918 2.2427662392 + C #4 -4.2262748705 -2.5897233837 0.0000000000 + O #5 57.6199035566 0.0000000000 0.0000000000 + O #6 1 -2.6051518073 27.4550092466 -47.5534709374 + O #6 2 -2.6051518073 27.4550092466 47.5534709374 + O #7 -2.6051518073 -54.9100184934 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1068815507 + FE#1 y -0.0000000000 + C #2 x 0.7088023881 + C #2 y 0.0000000000 + C #3 x -0.0230040954 + C #3 y 0.7103684491 + C #3 z -1.2303942460 + C #4 x -0.0115020477 + C #4 y -0.7103684491 + O #5 x -0.7743534077 + O #5 y -0.0000000000 + O #6 x -0.0045495921 + O #6 y -0.7810436966 + O #6 z 1.3528073655 + O #7 x -0.0022747960 + O #7 y 0.7810436966 + + + FE#1 0.1068815507 -0.0000000000 0.0000000000 + C #2 0.7088023881 0.0000000000 0.0000000000 + C #3 1 -0.0115020477 0.3551842246 -0.6151971230 + C #3 2 -0.0115020477 0.3551842246 0.6151971230 + C #4 -0.0115020477 -0.7103684491 0.0000000000 + O #5 -0.7743534077 -0.0000000000 0.0000000000 + O #6 1 -0.0022747960 -0.3905218483 0.6764036827 + O #6 2 -0.0022747960 -0.3905218483 -0.6764036827 + O #7 -0.0022747960 0.7810436966 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85068304 -4.70396789 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.63 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4211871855 + FE#1 y -0.0000000004 + C #2 x 1.8906028638 + C #2 y 0.0000000001 + C #3 x 3.5099348521 + C #3 y 2.5199808093 + C #3 z -4.3647347956 + C #4 x 1.7549674262 + C #4 y -2.5199808092 + O #5 x -33.4804302666 + O #5 y -0.0000000000 + O #6 x 2.6024919593 + O #6 y -31.7827889553 + O #6 z 55.0494052770 + O #7 x 1.3012459797 + O #7 y 31.7827889556 + + + FE#1 22.4211871855 -0.0000000004 0.0000000000 + C #2 1.8906028638 0.0000000001 0.0000000000 + C #3 1 1.7549674261 1.2599904047 -2.1823673978 + C #3 2 1.7549674261 1.2599904047 2.1823673978 + C #4 1.7549674262 -2.5199808092 0.0000000000 + O #5 -33.4804302666 -0.0000000000 0.0000000000 + O #6 1 1.3012459797 -15.8913944777 27.5247026385 + O #6 2 1.3012459797 -15.8913944777 -27.5247026385 + O #7 1.3012459797 31.7827889556 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.64 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0000005838 + FE#1 y -0.0000000000 + C #2 x -0.0000039054 + C #2 y -0.0000000000 + C #3 x 0.0000055615 + C #3 y -0.0000045425 + C #3 z 0.0000078679 + C #4 x 0.0000027807 + C #4 y 0.0000045425 + O #5 x -0.0000001116 + O #5 y 0.0000000000 + O #6 x -0.0000024942 + O #6 y 0.0000016915 + O #6 z -0.0000029297 + O #7 x -0.0000012471 + O #7 y -0.0000016915 + + + FE#1 -0.0000005838 -0.0000000000 0.0000000000 + C #2 -0.0000039054 -0.0000000000 0.0000000000 + C #3 1 0.0000027807 -0.0000022713 0.0000039340 + C #3 2 0.0000027807 -0.0000022713 -0.0000039340 + C #4 0.0000027807 0.0000045425 0.0000000000 + O #5 -0.0000001116 0.0000000000 0.0000000000 + O #6 1 -0.0000012471 0.0000008457 -0.0000014649 + O #6 2 -0.0000012471 0.0000008457 0.0000014649 + O #7 -0.0000012471 -0.0000016915 0.0000000000 + + + Molecular gradient norm 0.134E-04 + + Total dipole moment + ------------------- + + au Debye + + x -0.44674453 -1.13551153 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 94.24/ 56.14 seconds. +--executable xvdint finished with status 0 in 56.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 14. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000000583824484 -0.000000000000279 0.000000000000000 + -0.000003905441619 -0.000000000000118 0.000000000000000 + 0.000002780742488 -0.000002271270886 0.000003933956756 + 0.000002780742488 -0.000002271270886 -0.000003933956756 + 0.000002780742451 0.000004542543263 0.000000000000000 + -0.000000111599336 0.000000000000034 0.000000000000000 + -0.000001247120682 0.000000845738095 -0.000001464861028 + -0.000001247120682 0.000000845738095 0.000001464861028 + -0.000001247120647 -0.000001691477088 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .22930E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337602309385810 -0.000003905441617 + [rFeCE] 3.493370867850572 -0.000004633993403 + [aCAxC] 1.604624652489477 -0.000006878921258 + [rFeCE] 3.493370867850572 -0.000004633993403 + [aCAxC] 1.604624652489477 -0.000006878921258 + [dC ] 2.094395102393197 0.000000000000000 + [rFeCE] 3.493370867850572 -0.000004633993403 + [aCAxC] 1.604624652489477 -0.000006878921258 + [dnC ] -2.094395102393197 0.000000000000999 + [rFeOA] 5.530413726803109 -0.000000111599334 + [aCAxC] 1.604624652489477 -0.000006878921258 + [d0 ] 0.000000000000000 0.000000000000034 + [rFeOE] 5.680035213162393 0.000001713858795 + [aCAxO] 1.588968602433894 0.000006907936549 + [d0 ] 0.000000000000000 0.000000000000034 + [rFeOE] 5.680035213162393 0.000001713858795 + [aCAxO] 1.588968602433894 0.000006907936549 + [d0 ] -0.000000000000000 0.000000000000034 + [rFeOE] 5.680035213162393 0.000001713858795 + [aCAxO] 1.588968602433894 0.000006907936549 + [d0 ] 0.000000000000000 0.000000000000034 + 13 -1 0 **** + Hessian from cycle 13 read. + BFGS update using last two gradients and previous step. + Optimization cycle 14. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.209967 0.210731 0.003906 -0.981292 0.050436 + rFeCE 0.210731 1.620258 -0.205858 0.040872 -0.686165 + aCAxC 0.003906 -0.205858 0.914929 0.002796 0.152439 + rFeOA -0.981292 0.040872 0.002796 1.144573 0.215462 + rFeOE 0.050436 -0.686165 0.152439 0.215462 1.582861 + aCAxO -0.004832 0.208864 -0.633653 0.003026 -0.142708 + + aCAxO + rFeCA -0.004832 + rFeCE 0.208864 + aCAxC -0.633653 + rFeOA 0.003026 + rFeOE -0.142708 + aCAxO 0.564338 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.050512 0.660017 0.204833 0.073875 0.646481 + rFeCE -0.042053 -0.211704 0.686508 -0.125475 -0.282479 + aCAxC 0.597496 -0.059203 0.137765 -0.742752 0.156247 + rFeOA 0.046901 0.681805 0.227063 -0.019813 -0.623920 + rFeOE -0.012484 -0.220177 0.639745 0.349812 0.266748 + aCAxO 0.797699 -0.052143 -0.083306 0.551686 -0.132003 + + 6 + rFeCA 0.310604 + rFeCE 0.621756 + aCAxC -0.210764 + rFeOA -0.302848 + rFeOE -0.590398 + aCAxO 0.179543 + The eigenvalues of the Hessian matrix: + 0.08081 0.11189 0.99057 1.27870 2.08768 2.48728 + Gradients along Hessian eigenvectors: + 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00002. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000039054 0.0000048902 1.7661830725 1.7661879627 + rFeCE -0.0000046340 0.0000016058 1.8486122434 1.8486138492 + aCAxC -0.0000068789 0.0000153736 91.9382202903 91.9382356638 + rFeOA -0.0000001116 0.0000044958 2.9265688967 2.9265733924 + rFeOE 0.0000017139 -0.0000009783 3.0057451771 3.0057441988 + aCAxO 0.0000069079 -0.0007714351 91.0411946983 91.0404232632 +-------------------------------------------------------------------------- + Minimum force: 0.000000112 / RMS force: 0.000004738 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76618 0.00000 + C [ 3] 1.84861 2.59954 0.00000 + C [ 4] 1.84861 2.59954 3.20006 0.00000 + C [ 5] 1.84861 2.59954 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51399 3.51399 3.51399 + O [ 7] 3.00575 3.51381 1.15772 4.24233 4.24233 + O [ 8] 3.00575 3.51381 4.24233 1.15772 4.24233 + O [ 9] 3.00575 3.51381 4.24233 4.24233 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23308 0.00000 + O [ 8] 4.23308 5.20524 0.00000 + O [ 9] 4.23308 5.20524 5.20524 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCA= 1.766187962670023 +rFeCE= 1.848613849159921 +aCAxC= 91.938235663845120 +dC = 120.000000000000114 +dnC = -120.000000000000114 +rFeOA= 2.926573392448320 +d0 = 0.000000000000000 +rFeOE= 3.005744198822011 +aCAxO= 91.040423263180415 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.7105015 0.0000000 -0.0000000 + Electron density 2.6271009 0.0000000 -0.0000000 + Electron density -0.8286538 1.7456861 -3.0236170 + Electron density -0.8286538 1.7456861 3.0236170 + Electron density -0.8286538 -3.4913722 0.0000000 + Electron density 4.8199123 0.0000000 -0.0000000 + Electron density -0.8137149 2.8395487 -4.9182426 + Electron density -0.8137149 2.8395487 4.9182426 + Electron density -0.8137149 -5.6790974 0.0000000 + Field gradient -0.7105015 0.0000000 -0.0000000 + Field gradient 2.6271009 0.0000000 -0.0000000 + Field gradient -0.8286538 1.7456861 -3.0236170 + Field gradient -0.8286538 1.7456861 3.0236170 + Field gradient -0.8286538 -3.4913722 0.0000000 + Field gradient 4.8199123 0.0000000 -0.0000000 + Field gradient -0.8137149 2.8395487 -4.9182426 + Field gradient -0.8137149 2.8395487 4.9182426 + Field gradient -0.8137149 -5.6790974 0.0000000 + Potential -0.7105015 0.0000000 -0.0000000 + Potential 2.6271009 0.0000000 -0.0000000 + Potential -0.8286538 1.7456861 -3.0236170 + Potential -0.8286538 1.7456861 3.0236170 + Potential -0.8286538 -3.4913722 0.0000000 + Potential 4.8199123 0.0000000 -0.0000000 + Potential -0.8137149 2.8395487 -4.9182426 + Potential -0.8137149 2.8395487 4.9182426 + Potential -0.8137149 -5.6790974 0.0000000 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.21/ 3.42 seconds. +--executable xvprop finished with status 0 in 3.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 28 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.6518390398 Y = -0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 310.6283100039 YY = 544.3813620244 ZZ = 544.3813620244 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 5.6588521378 YY = -2.8294260689 ZZ = -2.8294260689 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -44.3763354440 YYY = 50.0247380462 ZZZ = 0.0000000000 + XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 22.1881677220 + YYZ = -0.0000000000 XZZ = 22.1881677220 YZZ = -50.0247380462 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7543619975 p**4 = -35.7996395711 Total = -9.0452775736 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.7340216250 + 3 121.6238250644 + 5 121.6238250644 + 4 121.6238250644 + 6 297.8318298656 + 7 297.8536488445 + 9 297.8536488445 + 8 297.8536488445 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 2.3675871610 YY = -1.1837935786 ZZ = -1.1837935786 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.9568464229 YY = 0.4784232114 ZZ = 0.4784232114 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.4965661400 YY = 0.0745589465 ZZ = -0.5711250865 + XY = -0.0140233897 XZ = 0.0242892235 YZ = 0.5591787754 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.4965661400 YY = 0.0745589465 ZZ = -0.5711250865 + XY = -0.0140233897 XZ = -0.0242892235 YZ = -0.5591787754 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.4965661400 YY = -0.8939671030 ZZ = 0.3974009630 + XY = 0.0280467795 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = -0.0795501617 YY = 0.0397750809 ZZ = 0.0397750809 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.4396189368 YY = -0.2632436154 ZZ = -0.1763753213 + XY = -0.0074803036 XZ = 0.0129562659 YZ = -0.0752301495 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.4396189368 YY = -0.2632436154 ZZ = -0.1763753213 + XY = -0.0074803036 XZ = -0.0129562659 YZ = 0.0752301495 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.4396189368 YY = -0.1329411743 ZZ = -0.3066777625 + XY = 0.0149606072 XZ = -0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6710095952 + 2 -14.6045037592 + 3 -14.5995016128 + 5 -14.5995016128 + 4 -14.5995016128 + 6 -22.2367857215 + 7 -22.2404639776 + 9 -22.2404639776 + 8 -22.2404639776 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.4467445317 Y = -0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 310.5161315886 YY = 542.3240135608 ZZ = 542.3240135607 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 3.7136820896 YY = -1.8568410448 ZZ = -1.8568410448 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -30.6347629431 YYY = 26.6090679666 ZZZ = 0.0000000000 + XXY = -0.0000000001 XXZ = 0.0000000000 XYY = 15.3173814716 + YYZ = -0.0000000000 XZZ = 15.3173814715 YZZ = -26.6090679665 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7549346567 p**4 = -35.8014884576 Total = -9.0465538009 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.4157899290 + 3 121.4722232401 + 5 121.4722232401 + 4 121.4722232401 + 6 297.8129671807 + 7 297.8550167864 + 9 297.8550167864 + 8 297.8550167865 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 2.9816236174 YY = -1.4908118069 ZZ = -1.4908118069 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.5612990053 YY = 0.2806495027 ZZ = 0.2806495027 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.3540389626 YY = 0.0366418300 ZZ = -0.3906807925 + XY = -0.0122243064 XZ = 0.0211731197 YZ = 0.3700722466 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.3540389626 YY = 0.0366418300 ZZ = -0.3906807925 + XY = -0.0122243064 XZ = -0.0211731197 YZ = -0.3700722466 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3540389626 YY = -0.6043421037 ZZ = 0.2503031412 + XY = 0.0244486127 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = 0.0462281524 YY = -0.0231140761 ZZ = -0.0231140761 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.3281484303 YY = -0.1705983445 ZZ = -0.1575500857 + XY = -0.0005208757 XZ = 0.0009021831 YZ = -0.0113001235 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.3281484303 YY = -0.1705983445 ZZ = -0.1575500857 + XY = -0.0005208757 XZ = -0.0009021831 YZ = 0.0113001235 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.3281484303 YY = -0.1510259564 ZZ = -0.1771224738 + XY = 0.0010417514 XZ = -0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6600599032 + 2 -14.6352428220 + 3 -14.6451393331 + 5 -14.6451393331 + 4 -14.6451393331 + 6 -22.2338923516 + 7 -22.2315081208 + 9 -22.2315081208 + 8 -22.2315081208 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99999525 + 1 S 1.99987885 + 1 S 2.01187413 + 1 S 0.19438190 + 1 S 0.02014110 + 1 S -0.01143866 + 1 P 1.99995862 + 1 P 1.99830293 + 1 P 0.40187719 + 1 P -0.45456845 + 1 P 0.11001421 + 1 P 1.99997376 + 1 P 2.00044277 + 1 P 0.07517385 + 1 P 0.50814933 + 1 P -0.11609411 + 1 P 1.99997376 + 1 P 2.00044277 + 1 P 0.07517385 + 1 P 0.50814933 + 1 P -0.11609411 + 1 D 0.15788317 + 1 D 0.02137235 + 1 D -0.02642197 + 1 D 1.84804205 + 1 D 0.00733284 + 1 D 0.00540064 + 1 D 1.84804205 + 1 D 0.00733284 + 1 D 0.00540064 + 1 D 0.75645043 + 1 D 0.01804326 + 1 D -0.01021478 + 1 D 1.43395926 + 1 D 0.02540035 + 1 D -0.00721857 + 1 D 0.75645043 + 1 D 0.01804326 + 1 D -0.01021478 + 1 F 0.00072402 + 1 F 0.00092144 + 1 F 0.00092144 + 1 F 0.00063602 + 1 F 0.00018602 + 1 F 0.00063602 + 1 F 0.00060372 + 1 F 0.00031267 + 1 F 0.00135043 + 1 F 0.00025780 + 2 S 2.00286711 + 2 S 1.68653540 + 2 S -0.10401374 + 2 P 1.21172440 + 2 P -0.23163620 + 2 P 0.65347539 + 2 P -0.10101880 + 2 P 0.65347539 + 2 P -0.10101880 + 2 D 0.02234485 + 2 D 0.06044462 + 2 D 0.06044462 + 2 D 0.00605946 + 2 D 0.00094649 + 2 D 0.00605946 + 3 S 2.00279958 + 5 S 2.00279958 + 3 S 1.68134019 + 5 S 1.68134019 + 3 S -0.11482215 + 5 S -0.11482215 + 3 P 0.62397342 + 5 P 0.62397342 + 3 P -0.07636714 + 5 P -0.07636714 + 3 P 0.82399002 + 5 P 0.82399002 + 3 P -0.13491089 + 5 P -0.13491089 + 3 P 1.07827217 + 5 P 1.07827217 + 3 P -0.20647529 + 5 P -0.20647529 + 3 D 0.00621824 + 5 D 0.00621824 + 3 D 0.01325670 + 5 D 0.01325670 + 3 D 0.03904614 + 5 D 0.03904614 + 3 D 0.02382598 + 5 D 0.02382598 + 3 D 0.03832185 + 5 D 0.03832185 + 3 D 0.03337121 + 5 D 0.03337121 + 4 S 2.00279958 + 4 S 1.68134019 + 4 S -0.11482215 + 4 P 0.62397342 + 4 P -0.07636714 + 4 P 1.20541324 + 4 P -0.24225750 + 4 P 0.69684895 + 4 P -0.09912868 + 4 D 0.00621824 + 4 D 0.05194085 + 4 D 0.00036198 + 4 D 0.02631916 + 4 D 0.06197118 + 4 D 0.00722869 + 6 S 2.00198746 + 6 S 1.85017490 + 6 S -0.08161764 + 6 P 1.52230363 + 6 P -0.15278865 + 6 P 1.51194916 + 6 P -0.01489555 + 6 P 1.51194916 + 6 P -0.01489555 + 6 D 0.00693769 + 6 D 0.00709899 + 6 D 0.00709899 + 6 D 0.00173462 + 6 D 0.00000039 + 6 D 0.00173462 + 7 S 2.00194686 + 9 S 2.00194686 + 7 S 1.85214994 + 9 S 1.85214994 + 7 S -0.08696064 + 9 S -0.08696064 + 7 P 1.45372805 + 9 P 1.45372805 + 7 P -0.01654741 + 9 P -0.01654741 + 7 P 1.55278224 + 9 P 1.55278224 + 7 P -0.04981174 + 9 P -0.04981174 + 7 P 1.53638537 + 9 P 1.53638537 + 7 P -0.11774508 + 9 P -0.11774508 + 7 D 0.00171229 + 9 D 0.00171229 + 7 D 0.00184263 + 9 D 0.00184263 + 7 D 0.00552675 + 9 D 0.00552675 + 7 D 0.00268465 + 9 D 0.00268465 + 7 D 0.00759082 + 9 D 0.00759082 + 7 D 0.00527419 + 9 D 0.00527419 + 8 S 2.00194686 + 8 S 1.85214994 + 8 S -0.08696064 + 8 P 1.45372805 + 8 P -0.01654741 + 8 P 1.52818693 + 8 P -0.15171175 + 8 P 1.56098067 + 8 P -0.01584507 + 8 D 0.00171229 + 8 D 0.00736880 + 8 D 0.00000057 + 8 D 0.00693505 + 8 D 0.00685865 + 8 D 0.00175597 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.06734131 + 2 5.82668964 + 3 5.83184003 + 5 5.83184003 + 4 5.83184003 + 6 8.15877223 + 7 8.15055891 + 9 8.15055891 + 8 8.15055891 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99999578 + 1 S 1.99988781 + 1 S 2.00839160 + 1 S 0.30262870 + 1 S 0.03323589 + 1 S -0.01050255 + 1 P 1.99996728 + 1 P 1.99828328 + 1 P 0.36713023 + 1 P -0.37536234 + 1 P 0.09322656 + 1 P 1.99998206 + 1 P 1.99857212 + 1 P 0.20473607 + 1 P 0.33394591 + 1 P -0.06092306 + 1 P 1.99998206 + 1 P 1.99857212 + 1 P 0.20473607 + 1 P 0.33394591 + 1 P -0.06092306 + 1 D 0.36140543 + 1 D 0.01454800 + 1 D -0.02059096 + 1 D 1.60754451 + 1 D 0.03430727 + 1 D 0.03870096 + 1 D 1.60754451 + 1 D 0.03430727 + 1 D 0.03870096 + 1 D 0.79826072 + 1 D 0.02212406 + 1 D -0.00081293 + 1 D 1.41581872 + 1 D 0.03697411 + 1 D 0.00866963 + 1 D 0.79826072 + 1 D 0.02212406 + 1 D -0.00081293 + 1 F 0.00134766 + 1 F 0.00274818 + 1 F 0.00274818 + 1 F 0.00272744 + 1 F 0.00343340 + 1 F 0.00272744 + 1 F 0.00165853 + 1 F 0.00290638 + 1 F 0.00360150 + 1 F 0.00142682 + 2 S 2.00335036 + 2 S 1.57982448 + 2 S -0.15175823 + 2 P 1.10878854 + 2 P -0.20970830 + 2 P 0.81085671 + 2 P -0.11390752 + 2 P 0.81085671 + 2 P -0.11390752 + 2 D 0.02367070 + 2 D 0.06087796 + 2 D 0.06087796 + 2 D 0.00820105 + 2 D 0.00456675 + 2 D 0.00820105 + 3 S 2.00333115 + 5 S 2.00333115 + 3 S 1.62876881 + 5 S 1.62876881 + 3 S -0.13612388 + 5 S -0.13612388 + 3 P 0.74651697 + 5 P 0.74651697 + 3 P -0.09195904 + 5 P -0.09195904 + 3 P 0.89465828 + 5 P 0.89465828 + 3 P -0.13483029 + 5 P -0.13483029 + 3 P 1.05555742 + 5 P 1.05555742 + 3 P -0.19392921 + 5 P -0.19392921 + 3 D 0.00860163 + 5 D 0.00860163 + 3 D 0.01581502 + 5 D 0.01581502 + 3 D 0.03937063 + 5 D 0.03937063 + 3 D 0.02305270 + 5 D 0.02305270 + 3 D 0.03877795 + 5 D 0.03877795 + 3 D 0.03232426 + 5 D 0.03232426 + 4 S 2.00333115 + 4 S 1.62876881 + 4 S -0.13612388 + 4 P 0.74651697 + 4 P -0.09195904 + 4 P 1.13600699 + 4 P -0.22347867 + 4 P 0.81420871 + 4 P -0.10528082 + 4 D 0.00860163 + 4 D 0.05114844 + 4 D 0.00403722 + 4 D 0.02773640 + 4 D 0.05722524 + 4 D 0.00919327 + 6 S 2.00213991 + 6 S 1.86358253 + 6 S -0.11814496 + 6 P 1.49955176 + 6 P -0.14146583 + 6 P 1.48981328 + 6 P -0.04147017 + 6 P 1.48981328 + 6 P -0.04147017 + 6 D 0.00884755 + 6 D 0.01045540 + 6 D 0.01045540 + 6 D 0.00407113 + 6 D 0.00371848 + 6 D 0.00407113 + 7 S 2.00209211 + 9 S 2.00209211 + 7 S 1.86694812 + 9 S 1.86694812 + 7 S -0.12507853 + 9 S -0.12507853 + 7 P 1.43811508 + 9 P 1.43811508 + 7 P -0.04866406 + 9 P -0.04866406 + 7 P 1.51321496 + 9 P 1.51321496 + 7 P -0.06711858 + 9 P -0.06711858 + 7 P 1.51708365 + 9 P 1.51708365 + 7 P -0.11673740 + 9 P -0.11673740 + 7 D 0.00401593 + 9 D 0.00401593 + 7 D 0.00536835 + 9 D 0.00536835 + 7 D 0.00871494 + 9 D 0.00871494 + 7 D 0.00506211 + 9 D 0.00506211 + 7 D 0.01073853 + 9 D 0.01073853 + 7 D 0.00742319 + 9 D 0.00742319 + 8 S 2.00209211 + 8 S 1.86694812 + 8 S -0.12507853 + 8 P 1.43811508 + 8 P -0.04866406 + 8 P 1.51901799 + 8 P -0.14154681 + 8 P 1.51128062 + 8 P -0.04230917 + 8 D 0.00401593 + 8 D 0.01038824 + 8 D 0.00369506 + 8 D 0.00879963 + 8 D 0.01034674 + 8 D 0.00407747 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.21190808 + 2 5.89079071 + 3 5.92993242 + 5 5.92993242 + 4 5.92993242 + 6 8.04396872 + 7 8.02117841 + 9 8.02117841 + 8 8.02117841 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.32/ 0.19 seconds. +--executable xprops finished with status 0 in 0.21 seconds (walltime). + The final electronic energy is -1714.949093725168723 a.u. + This computation required 16778.36 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Tue 04 Mar 2025 07:41:23 PM PST +Total of 16779 seconds elapsed for this process. diff --git a/14433/Freq/FeCO4-C3v-S0/ZMAT b/14433/Freq/FeCO4-C3v-S0/ZMAT new file mode 100644 index 0000000..ccec356 --- /dev/null +++ b/14433/Freq/FeCO4-C3v-S0/ZMAT @@ -0,0 +1,45 @@ +Frequencies on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 aCAxCEq +C 1 rFeCEq 2 aCAxCEq 3 dC +C 1 rFeCEq 2 aCAxCEq 3 dnC +O 1 rFeOAx 3 aCAxCEq 2 d0 +O 1 rFeOEq 2 aCAxOEq 3 d0 +O 1 rFeOEq 2 aCAxOEq 4 d0 +O 1 rFeOEq 2 aCAxOEq 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + VIB = ANALYTIC + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + CPHF_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Freq/FeCO5/FeCO5-D3h-S0.err b/14433/Freq/FeCO5/FeCO5-D3h-S0.err new file mode 100644 index 0000000..8744253 --- /dev/null +++ b/14433/Freq/FeCO5/FeCO5-D3h-S0.err @@ -0,0 +1,53 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Freq/FeCO5/FeCO5-D3h-S0.out b/14433/Freq/FeCO5/FeCO5-D3h-S0.out new file mode 100644 index 0000000..1fce791 --- /dev/null +++ b/14433/Freq/FeCO5/FeCO5-D3h-S0.out @@ -0,0 +1,37155 @@ + --invoking executable-- +/opt/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 + + node008 + Thu 29 May 2025 01:36:53 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Frequencies on FeCO5 (D3h), S0 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 a90 +C 1 rFeCEq 3 a120 2 dn90 +C 1 rFeCEq 3 a120 2 d90 +C 1 rFeCAx 3 a90 4 dn90 +O 1 rFeOAx 3 a90 4 d90 +O 1 rFeOAx 3 a90 4 dn90 +O 1 rFeOEq 2 a90 3 d0 +O 1 rFeOEq 2 a90 4 d0 +O 1 rFeOEq 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + VIB = ANALYTIC + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + CPHF_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 500 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL SECOND [ 2] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM ON [ 1] *** + 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 ANALYTIC [ 1] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 11 entries found in Z-matrix + Job Title : Frequencies on FeCO5 (D3h), S0 + There are 9 unique internal coordinates. + Of these, 0 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 a90 + C 1 rFeCE 3 a120 2 dn90 + C 1 rFeCE 3 a120 2 d90 + C 1 rFeCA 3 a90 4 dn90 + O 1 rFeOA 3 a90 4 d90 + O 1 rFeOA 3 a90 4 dn90 + O 1 rFeOE 2 a90 3 d0 + O 1 rFeOE 2 a90 4 d0 + O 1 rFeOE 2 a90 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.8295658558 + rFeCE 1.8304279377 + a90 90.0000000000 + a120 120.0000000000 + dn90 -90.0000000000 + d90 90.0000000000 + rFeOA 2.9838000837 + rFeOE 2.9875299886 + d0 0.0000000000 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263568807 0.0263568807 0.0307118455 + Rotational constants (in MHz): + 790.1595147912 790.1595147912 920.7180943059 +******************************************************************************** + The full molecular point group is D3h . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 794.324169968254409 a.u. + *There are 4 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 0 coordinates. + *The optimization is constrained. + *The following 4 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 4] rFeCA[ 1] rFeOE[25] rFeOA[13] + *The following 0 parameters are to be optimized: + + *The following coordinates must be varied in an unconstrained optimization. + rFeCE[ 4] rFeCA[ 1] rFeOE[25] rFeOA[13] +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45737912 0.00000000 + C 6 -2.99558899 0.00000000 -1.72950411 + C 6 -0.00000000 0.00000000 3.45900822 + C 6 2.99558899 -0.00000000 -1.72950411 + C 6 -0.00000000 3.45737912 0.00000000 + O 8 -0.00000000 -5.63856615 0.00000000 + O 8 -0.00000000 5.63856615 0.00000000 + O 8 -4.88924571 -0.00000000 -2.82280733 + O 8 -0.00000000 -0.00000000 5.64561465 + O 8 4.88924571 -0.00000000 -2.82280733 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83043 2.58801 0.00000 + C [ 4] 1.83043 2.58801 3.17039 0.00000 + C [ 5] 1.83043 2.58801 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65913 2.58801 2.58801 2.58801 + O [ 7] 2.98380 1.15423 3.50050 3.50050 3.50050 + O [ 8] 2.98380 4.81337 3.50050 3.50050 3.50050 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15423 5.96760 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263568807 0.0307118455 0.0263568807 + Rotational constants (in MHz): + 790.1595147912 920.7180943059 790.1595147912 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.04/ 0.49 seconds. +--executable xjoda finished with status 0 in 0.53 seconds (walltime). + --invoking executable-- +/opt/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) *** +Frequencies on FeCO5 (D3h), S0 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.457379119003190 0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.000000000000000 -0.000000000000000 5.645614650699281 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 794.3241699683 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.04/ 0.13 SECONDS. + @TWOEL-I, 4283576 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6960296 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8577160 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33119538. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 47.55/ 17.27 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 48.64/ 17.40 seconds. +--executable xvmol finished with status 0 in 17.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 23 10 11 4 + Beta population by irrep: 23 10 11 4 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 794.324169968254751 0.0000000000D+00 + current occupation vector + 23 10 11 4 + 23 10 11 4 + 1 -1388.920728077110653 0.9505664645D+03 + current occupation vector + 23 10 11 4 + 23 10 11 4 + 2 -1256.093590415159724 0.9134290242D+03 + current occupation vector + 21 12 11 4 + 21 12 11 4 + 3 -1384.980552247458490 0.9683702982D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1253.997169047741409 0.9728549551D+03 + current occupation vector + 22 11 11 4 + 22 11 11 4 + 5 -1383.582580278073237 0.9946327999D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1251.312683003712664 0.9963916493D+03 + current occupation vector + 23 11 10 4 + 23 11 10 4 + 7 -1383.670815039581157 0.1054079549D+04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1251.266071466603535 0.1054277972D+04 + current occupation vector + 23 11 10 4 + 23 11 10 4 + 9 -1690.202118206814703 0.1415608018D+03 + current occupation vector + 22 11 12 3 + 22 11 12 3 + 10 -1803.814749722133456 0.1204422086D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1824.734979778326306 0.2858654619D+02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1822.734824312879027 0.2711245624D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.904016273837442 0.1804631796D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.706054066026354 0.1630575232D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1825.859481318046619 0.1636135556D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1825.980055274183542 0.5882962545D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1825.984778237814226 0.7764612210D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1825.985879767240021 0.6305859234D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1825.986861683011739 0.9503901716D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1825.987259284018819 0.8017372553D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1825.987396717705451 0.4687712712D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1825.987407287347196 0.1267614832D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1825.987408799820969 0.4082269764D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1825.987409940000362 0.4277944594D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 25 -1825.987410175906916 0.1310442209D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 26 -1825.987410495127733 0.2852591781D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 27 -1825.987410697809082 0.2720224037D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 28 -1825.987410888264094 0.4054275709D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 29 -1825.987410953518975 0.2092793430D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 30 -1825.987411016554233 0.2668496983D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 31 -1825.987411042827262 0.1386475720D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 32 -1825.987411092813545 0.3572086018D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 33 -1825.987411100089048 0.8040659894D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 34 -1825.987411105472347 0.1184120687D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 35 -1825.987411106267700 0.3485719726D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 36 -1825.987411106480977 0.1204931897D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 37 -1825.987411106565105 0.6727521958D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 38 -1825.987411106583750 0.3361891208D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 39 -1825.987411106591480 0.1625681555D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 40 -1825.987411106646960 0.2989534305D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 41 -1825.987411106629224 0.1396657617D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 42 -1825.987411106657873 0.3758794684D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 43 -1825.987411106668333 0.1666597577D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 44 -1825.987411106664695 0.2154709014D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 45 -1825.987411106675609 0.1943423930D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 46 -1825.987411106661966 0.2137117952D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 47 -1825.987411106680156 0.8082774951D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 48 -1825.987411106671061 0.2267557600D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 49 -1825.987411106666059 0.5527910655D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 50 -1825.987411106656964 0.7550857832D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 51 -1825.987411106662421 0.2588742868D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 52 -1825.987411106661511 0.3933183752D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 53 -1825.987411106650598 0.1464279192D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 54 -1825.987411106669697 0.2052168531D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 55 -1825.987411106672880 0.1293876004D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 56 -1825.987411106656054 0.3870024505D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 57 -1825.987411106665149 0.5871670927D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 58 -1825.987411106670606 0.2129664978D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 59 -1825.987411106655600 0.4275766017D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 60 -1825.987411106645595 0.2097204721D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 61 -1825.987411106662876 0.9138060975D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 62 -1825.987411106667423 0.6477301007D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 63 -1825.987411106665604 0.6577616496D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 64 -1825.987411106639684 0.9456363603D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 65 -1825.987411106659692 0.3982739294D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 66 -1825.987411106644231 0.2967187385D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 67 -1825.987411106662421 0.9713135185D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 68 -1825.987411106678337 0.2746318728D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 69 -1825.987411106663330 0.6698700261D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 70 -1825.987411106661057 0.1343396505D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 71 -1825.987411106661511 0.1250452186D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 72 -1825.987411106655145 0.6147020670D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 73 -1825.987411106645595 0.4808597964D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 74 -1825.987411106657873 0.4332223469D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 75 -1825.987411106649233 0.7471809838D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 76 -1825.987411106651962 0.8938361162D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 77 -1825.987411106648779 0.7729639151D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 78 -1825.987411106658783 0.2541575839D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 79 -1825.987411106649688 0.9502958420D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 80 -1825.987411106638319 0.1278173123D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 81 -1825.987411106661966 0.3596536402D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000384 + E(SCF)= -1825.987411106661966 0.9686407232D-10 + + + Final occupancies: + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3755073404 -7112.3891416086 A1' A1 (1) + 2 2 -31.9486350229 -869.3665567150 A1' A1 (1) + 3 118 -27.4346435329 -746.5346036156 A2'' B2 (3) + 4 3 -27.4242106587 -746.2507106767 E' A1 (1) + 5 74 -27.4242106587 -746.2507106766 E' B1 (2) + 6 119 -20.6897490808 -562.9966946877 E B2 (3) + 7 4 -20.6897480707 -562.9966672002 E A1 (1) + 8 75 -20.6650483504 -562.3245536420 B1 (2) + 9 5 -20.6650483504 -562.3245536416 A1 (1) + 10 6 -20.6650478151 -562.3245390773 A1 (1) + 11 120 -11.4136560174 -310.5813698846 E B2 (3) + 12 7 -11.4136540595 -310.5813166081 E A1 (1) + 13 76 -11.3979047469 -310.1527560238 B1 (2) + 14 8 -11.3979047469 -310.1527560235 A1 (1) + 15 9 -11.3979046788 -310.1527541728 A1 (1) + 16 10 -4.1282002643 -112.3340401443 A1' A1 (1) + 17 121 -2.7175145376 -73.9473299764 A2'' B2 (3) + 18 11 -2.7046383068 -73.5969499245 E' A1 (1) + 19 77 -2.7046383068 -73.5969499244 E' B1 (2) + 20 12 -1.5282770058 -41.5865315468 A1' A1 (1) + 21 122 -1.5281780366 -41.5838384562 A2'' B2 (3) + 22 13 -1.5046423181 -40.9433989978 A1' A1 (1) + 23 78 -1.5044699072 -40.9387074591 E' B1 (2) + 24 14 -1.5044699072 -40.9387074587 E' A1 (1) + 25 15 -0.8645320753 -23.5251137616 A1' A1 (1) + 26 123 -0.8280255523 -22.5317207679 A2'' B2 (3) + 27 79 -0.8077997918 -21.9813498448 E' B1 (2) + 28 16 -0.8077997918 -21.9813498444 E' A1 (1) + 29 17 -0.8075762920 -21.9752681056 A1' A1 (1) + 30 18 -0.7283537012 -19.8195118134 A1' A1 (1) + 31 162 -0.6681160696 -18.1803625263 E'' A2 (4) + 32 124 -0.6681160696 -18.1803625262 E'' B2 (3) + 33 125 -0.6664192438 -18.1341895474 A2'' B2 (3) + 34 80 -0.6648564868 -18.0916647692 E' B1 (2) + 35 19 -0.6648564868 -18.0916647691 E' A1 (1) + 36 20 -0.6427823863 -17.4909979553 E' A1 (1) + 37 81 -0.6427823862 -17.4909979550 E' B1 (2) + 38 82 -0.6319158498 -17.1953044648 A2' B1 (2) + 39 163 -0.6254837278 -17.0202775263 E'' A2 (4) + 40 126 -0.6254837277 -17.0202775260 E'' B2 (3) + 41 83 -0.6218497255 -16.9213912985 E' B1 (2) + 42 21 -0.6218497255 -16.9213912985 E' A1 (1) + 43 22 -0.6041853528 -16.4407192809 A1' A1 (1) + 44 127 -0.6006491038 -16.3444930536 A2'' B2 (3) + 45 128 -0.4813171617 -13.0973058230 E'' B2 (3) + 46 164 -0.4813171616 -13.0973058226 E'' A2 (4) + 47 23 -0.3438166194 -9.3557258492 E' A1 (1) + 48 84 -0.3438166193 -9.3557258476 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819438651 2.2298059315 A1' A1 (1) + 50 165 0.0916296423 2.4933693273 E'' A2 (4) + 51 129 0.0916296423 2.4933693274 E'' B2 (3) + 52 130 0.1045467967 2.8448629682 A2'' B2 (3) + 53 25 0.1100105531 2.9935393397 E' A1 (1) + 54 85 0.1100105532 2.9935393401 E' B1 (2) + 55 86 0.1336205734 3.6360006538 E' B1 (2) + 56 26 0.1336205734 3.6360006538 E' A1 (1) + 57 87 0.1380669552 3.7569928534 A2' B1 (2) + 58 131 0.1482083475 4.0329541664 A2'' B2 (3) + 59 27 0.1518514716 4.1320886125 E' A1 (1) + 60 88 0.1518514716 4.1320886132 E' B1 (2) + 61 166 0.2123079043 5.7771917831 E'' A2 (4) + 62 132 0.2123079043 5.7771917833 E'' B2 (3) + 63 28 0.2708733223 7.3708378256 A1' A1 (1) + 64 29 0.3474592986 9.4548481892 A1' A1 (1) + 65 30 0.3740655423 10.1788408876 E' A1 (1) + 66 89 0.3740655423 10.1788408880 E' B1 (2) + 67 133 0.4339319003 11.8078873099 E'' B2 (3) + 68 167 0.4339319004 11.8078873100 E'' A2 (4) + 69 134 0.4767491346 12.9730034877 A2'' B2 (3) + 70 31 0.4859822399 13.2242490568 A1' A1 (1) + 71 32 0.5358835341 14.5821323035 A1' A1 (1) + 72 33 0.5404184593 14.7055338923 E' A1 (1) + 73 90 0.5404184593 14.7055338932 E' B1 (2) + 74 135 0.6522923366 17.7497768610 A2'' B2 (3) + 75 34 0.6763114084 18.4033690315 E' A1 (1) + 76 91 0.6763114084 18.4033690316 E' B1 (2) + 77 35 0.6965783677 18.9548610305 A1' A1 (1) + 78 168 0.7005462409 19.0628323494 E'' A2 (4) + 79 136 0.7005462409 19.0628323497 E'' B2 (3) + 80 36 0.7357449303 20.0206373827 E' A1 (1) + 81 92 0.7357449303 20.0206373827 E' B1 (2) + 82 93 0.7708312036 20.9753834188 A2' B1 (2) + 83 137 0.7782360221 21.1768787717 A2'' B2 (3) + 84 37 0.8389522003 22.8290499766 A1' A1 (1) + 85 38 0.8614569074 23.4414341901 E' A1 (1) + 86 94 0.8614569074 23.4414341903 E' B1 (2) + 87 169 0.8715676140 23.7165605029 E'' A2 (4) + 88 138 0.8715676140 23.7165605030 E'' B2 (3) + 89 139 0.9008066225 24.5121943728 A2'' B2 (3) + 90 39 0.9263449563 25.2071277656 E' A1 (1) + 91 95 0.9263449563 25.2071277659 E' B1 (2) + 92 40 0.9411947866 25.6112121930 A1' A1 (1) + 93 41 0.9910482479 26.9677938406 A1' A1 (1) + 94 96 1.0143566507 27.6020477263 E' B1 (2) + 95 42 1.0143566507 27.6020477263 E' A1 (1) + 96 140 1.0173996042 27.6848507019 A2'' B2 (3) + 97 43 1.0644240525 28.9644509934 A1' A1 (1) + 98 44 1.2180589116 33.1450680462 E' A1 (1) + 99 97 1.2180589116 33.1450680464 E' B1 (2) + 100 170 1.2277092706 33.4076676651 E'' A2 (4) + 101 141 1.2277092706 33.4076676652 E'' B2 (3) + 102 142 1.2470349147 33.9335451760 A2'' B2 (3) + 103 171 1.2511444477 34.0453712547 E'' A2 (4) + 104 143 1.2511444477 34.0453712548 E'' B2 (3) + 105 45 1.2636741681 34.3863222808 E' A1 (1) + 106 98 1.2636741681 34.3863222808 E' B1 (2) + 107 99 1.2882723826 35.0556737257 A2' B1 (2) + 108 172 1.3154724729 35.7958258122 A1'' A2 (4) + 109 46 1.3247883128 36.0493227025 E' A1 (1) + 110 100 1.3247883128 36.0493227026 E' B1 (2) + 111 47 1.3349870293 36.3268438886 A1' A1 (1) + 112 173 1.3470161815 36.6541737597 E'' A2 (4) + 113 144 1.3470161815 36.6541737597 E'' B2 (3) + 114 145 1.3875477965 37.7570950762 E'' B2 (3) + 115 174 1.3875477965 37.7570950762 E'' A2 (4) + 116 101 1.4046110414 38.2214095749 E' B1 (2) + 117 48 1.4046110414 38.2214095750 E' A1 (1) + 118 102 1.4462651738 39.3548761437 A2' B1 (2) + 119 146 1.4518230850 39.5061145936 A2'' B2 (3) + 120 49 1.4861100157 40.4391094108 E' A1 (1) + 121 103 1.4861100157 40.4391094109 E' B1 (2) + 122 147 1.5016217033 40.8612038905 E'' B2 (3) + 123 175 1.5016217033 40.8612038906 E'' A2 (4) + 124 50 1.5802676536 43.0012689958 A1' A1 (1) + 125 51 1.5898997945 43.2633728755 E' A1 (1) + 126 104 1.5898997946 43.2633728778 E' B1 (2) + 127 148 1.6131092629 43.8949346199 A2'' B2 (3) + 128 176 1.7016878991 46.3052818500 E'' A2 (4) + 129 149 1.7016878991 46.3052818501 E'' B2 (3) + 130 52 1.7230200449 46.8857590482 E' A1 (1) + 131 105 1.7230200449 46.8857590487 E' B1 (2) + 132 53 1.7577868362 47.8318115355 A1' A1 (1) + 133 150 1.8191846827 49.5025318752 A2'' B2 (3) + 134 54 1.8396878828 50.0604523163 E' A1 (1) + 135 106 1.8396878828 50.0604523166 E' B1 (2) + 136 55 1.9603017423 53.3425222884 A1' A1 (1) + 137 56 2.1136825290 57.5162256829 A1' A1 (1) + 138 151 2.1311837100 57.9924570296 A2'' B2 (3) + 139 107 2.1484148950 58.4613414101 E' B1 (2) + 140 57 2.1484148950 58.4613414103 E' A1 (1) + 141 58 2.1762768281 59.2195031545 A1' A1 (1) + 142 152 2.2995183687 62.5730759671 E'' B2 (3) + 143 177 2.2995183687 62.5730759671 E'' A2 (4) + 144 59 2.4845738220 67.6086908561 A1' A1 (1) + 145 60 2.5095547178 68.2884555897 E' A1 (1) + 146 108 2.5095547178 68.2884555899 E' B1 (2) + 147 153 2.8412564071 77.3145174304 A2'' B2 (3) + 148 61 2.8921906071 78.7005074765 A1' A1 (1) + 149 178 2.9194810493 79.4431181616 E'' A2 (4) + 150 154 2.9194810493 79.4431181616 E'' B2 (3) + 151 109 2.9215523250 79.4994804400 E' B1 (2) + 152 62 2.9215523250 79.4994804400 E' A1 (1) + 153 179 2.9348372286 79.8609810438 A1'' A2 (4) + 154 110 2.9388845002 79.9711129035 E' B1 (2) + 155 63 2.9388845002 79.9711129039 E' A1 (1) + 156 155 2.9401669695 80.0060106668 E'' B2 (3) + 157 180 2.9401669695 80.0060106672 E'' A2 (4) + 158 64 2.9555144376 80.4236365056 A1' A1 (1) + 159 111 3.0731219871 83.6239006257 E' B1 (2) + 160 65 3.0731219871 83.6239006258 E' A1 (1) + 161 112 3.2291433939 87.8694589451 A2' B1 (2) + 162 181 3.2975798254 89.7317089219 E'' A2 (4) + 163 156 3.2975798254 89.7317089221 E'' B2 (3) + 164 66 3.4706779390 94.4419480570 E' A1 (1) + 165 113 3.4706779390 94.4419480571 E' B1 (2) + 166 157 3.4865147805 94.8728904209 A2'' B2 (3) + 167 158 3.4901925963 94.9729688786 E'' B2 (3) + 168 182 3.4901925963 94.9729688786 E'' A2 (4) + 169 67 3.5687324603 97.1101472296 E' A1 (1) + 170 114 3.5687324603 97.1101472298 E' B1 (2) + 171 68 3.5772174742 97.3410361962 A1' A1 (1) + 172 183 3.7794382376 102.8437429206 E'' A2 (4) + 173 159 3.7794382376 102.8437429207 E'' B2 (3) + 174 69 3.8378361080 104.4328297621 A1' A1 (1) + 175 160 3.8436699441 104.5915765115 A2'' B2 (3) + 176 115 3.8692446520 105.2874996949 E' B1 (2) + 177 70 3.8692446520 105.2874996952 E' A1 (1) + 178 116 3.9568611994 107.6716671577 A2' B1 (2) + 179 71 3.9943222821 108.6910350411 A1' A1 (1) + 180 117 4.2029210166 114.3672951837 E' B1 (2) + 181 72 4.2029210167 114.3672951842 E' A1 (1) + 182 161 4.4685759837 121.5961343432 A2'' B2 (3) + 183 73 4.5211205787 123.0259454648 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 254.28/ 16.29 seconds. +--executable xvscf finished with status 0 in 16.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Frozen-core orbitals requested within analytic derivative calculation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283576 AO integrals were read. + 4657679 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960296 AO integrals were read. + 7507622 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298506 AO integrals were read. + 14415492 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577160 AO integrals were read. + 9325878 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3755073 1 93 3.5772175 1 + 2 -31.9486350 1 94 3.8378361 1 + 3 -27.4242107 1 95 3.8692447 1 + 4 -20.6897481 1 96 3.9943223 1 + 5 -20.6650484 1 97 4.2029210 1 + 6 -20.6650478 1 98 4.5211206 1 + 7 -11.4136541 1 99 0.1100106 2 + 8 -11.3979047 1 100 0.1336206 2 + 9 -11.3979047 1 101 0.1380670 2 + 10 -4.1282003 1 102 0.1518515 2 + 11 -2.7046383 1 103 0.3740655 2 + 12 -1.5282770 1 104 0.5404185 2 + 13 -1.5046423 1 105 0.6763114 2 + 14 -1.5044699 1 106 0.7357449 2 + 15 -0.8645321 1 107 0.7708312 2 + 16 -0.8077998 1 108 0.8614569 2 + 17 -0.8075763 1 109 0.9263450 2 + 18 -0.7283537 1 110 1.0143567 2 + 19 -0.6648565 1 111 1.2180589 2 + 20 -0.6427824 1 112 1.2636742 2 + 21 -0.6218497 1 113 1.2882724 2 + 22 -0.6041854 1 114 1.3247883 2 + 23 -0.3438166 1 115 1.4046110 2 + 24 -27.4242107 2 116 1.4462652 2 + 25 -20.6650484 2 117 1.4861100 2 + 26 -11.3979047 2 118 1.5898998 2 + 27 -2.7046383 2 119 1.7230200 2 + 28 -1.5044699 2 120 1.8396879 2 + 29 -0.8077998 2 121 2.1484149 2 + 30 -0.6648565 2 122 2.5095547 2 + 31 -0.6427824 2 123 2.9215523 2 + 32 -0.6319158 2 124 2.9388845 2 + 33 -0.6218497 2 125 3.0731220 2 + 34 -0.3438166 2 126 3.2291434 2 + 35 -27.4346435 3 127 3.4706779 2 + 36 -20.6897491 3 128 3.5687325 2 + 37 -11.4136560 3 129 3.8692447 2 + 38 -2.7175145 3 130 3.9568612 2 + 39 -1.5281780 3 131 4.2029210 2 + 40 -0.8280256 3 132 0.0916296 3 + 41 -0.6681161 3 133 0.1045468 3 + 42 -0.6664192 3 134 0.1482083 3 + 43 -0.6254837 3 135 0.2123079 3 + 44 -0.6006491 3 136 0.4339319 3 + 45 -0.4813172 3 137 0.4767491 3 + 46 -0.6681161 4 138 0.6522923 3 + 47 -0.6254837 4 139 0.7005462 3 + 48 -0.4813172 4 140 0.7782360 3 + 49 0.0819439 1 141 0.8715676 3 + 50 0.1100106 1 142 0.9008066 3 + 51 0.1336206 1 143 1.0173996 3 + 52 0.1518515 1 144 1.2277093 3 + 53 0.2708733 1 145 1.2470349 3 + 54 0.3474593 1 146 1.2511444 3 + 55 0.3740655 1 147 1.3470162 3 + 56 0.4859822 1 148 1.3875478 3 + 57 0.5358835 1 149 1.4518231 3 + 58 0.5404185 1 150 1.5016217 3 + 59 0.6763114 1 151 1.6131093 3 + 60 0.6965784 1 152 1.7016879 3 + 61 0.7357449 1 153 1.8191847 3 + 62 0.8389522 1 154 2.1311837 3 + 63 0.8614569 1 155 2.2995184 3 + 64 0.9263450 1 156 2.8412564 3 + 65 0.9411948 1 157 2.9194810 3 + 66 0.9910482 1 158 2.9401670 3 + 67 1.0143567 1 159 3.2975798 3 + 68 1.0644241 1 160 3.4865148 3 + 69 1.2180589 1 161 3.4901926 3 + 70 1.2636742 1 162 3.7794382 3 + 71 1.3247883 1 163 3.8436699 3 + 72 1.3349870 1 164 4.4685760 3 + 73 1.4046110 1 165 0.0916296 4 + 74 1.4861100 1 166 0.2123079 4 + 75 1.5802677 1 167 0.4339319 4 + 76 1.5898998 1 168 0.7005462 4 + 77 1.7230200 1 169 0.8715676 4 + 78 1.7577868 1 170 1.2277093 4 + 79 1.8396879 1 171 1.2511444 4 + 80 1.9603017 1 172 1.3154725 4 + 81 2.1136825 1 173 1.3470162 4 + 82 2.1484149 1 174 1.3875478 4 + 83 2.1762768 1 175 1.5016217 4 + 84 2.4845738 1 176 1.7016879 4 + 85 2.5095547 1 177 2.2995184 4 + 86 2.8921906 1 178 2.9194810 4 + 87 2.9215523 1 179 2.9348372 4 + 88 2.9388845 1 180 2.9401670 4 + 89 2.9555144 1 181 3.2975798 4 + 90 3.0731220 1 182 3.4901926 4 + 91 3.4706779 1 183 3.7794382 4 + 92 3.5687325 1 +------------------------------------------------------------------------ + -261.37550734037995 -31.948635022906231 -27.424210658714799 -20.689748070662787 -20.665048350375045 -20.665047815146192 -11.413654059501148 -11.397904746858815 -11.397904678848432 -4.1282002643177824 -2.7046383067928499 -1.5282770058203927 -1.5046423181050828 -1.5044699072053462 -0.86453207526235565 -0.80779979177544026 -0.80757629197329883 -0.72835370117170151 -0.66485648683035548 -0.64278238625910200 -0.62184972552685813 -0.60418535284565311 -0.34381661937668057 -27.424210658713520 -20.665048350389725 -11.397904746871973 -2.7046383067921989 -1.5044699072183869 -0.80779979178685035 -0.66485648683345633 -0.64278238624875284 -0.63191584977685300 -0.62184972552759743 -0.34381661931995638 -27.434643532882149 -20.689749080808397 -11.413656017379793 -2.7175145375511862 -1.5281780365568918 -0.82802555227430052 -0.66811606962365322 -0.66641924377291606 -0.62548372774070471 -0.60064910384524317 -0.48131716166409078 -0.66811606962689696 -0.62548372775107020 -0.48131716164832883 8.1943865134410016E-002 0.11001055314554285 0.13362057343322345 0.15185147156213544 0.27087332228910765 0.34745929856841856 0.37406554227699279 0.48598223994696521 0.53588353407714107 0.54041845929608756 0.67631140838935844 0.69657836765666736 0.73574493028723043 0.83895220030043938 0.86145690740886394 0.92634495626478242 0.94119478662886236 0.99104824786614965 1.0143566506914421 1.0644240525225968 1.2180589115592373 1.2636741680970160 1.3247883127647202 1.3349870293103603 1.4046110413849824 1.4861100156652420 1.5802676535668088 1.5898997944932065 1.7230200449207138 1.7577868362059217 1.8396878828401102 1.9603017422645972 2.1136825290148664 2.1484148950062845 2.1762768281201192 2.4845738220026852 2.5095547178146429 2.8921906071303951 2.9215523250455533 2.9388845002227000 2.9555144375921873 3.0731219870953925 3.4706779390344789 3.5687324603127224 3.5772174742219485 3.8378361080340047 3.8692446520436463 3.9943222820895676 4.2029210166566937 4.5211205787072375 0.11001055315965730 0.13362057343201630 0.13806695522088153 0.15185147158769610 0.37406554229183903 0.54041845932862465 0.67631140839291248 0.73574493028902710 0.77083120363582613 0.86145690741724767 0.92634495627712587 1.0143566506904227 1.2180589115668894 1.2636741680982617 1.2882723825679603 1.3247883127675122 1.4046110413821276 1.4462651738496199 1.4861100156661324 1.5898997945749986 1.7230200449398188 1.8396878828497041 2.1484148949985626 2.5095547178207980 2.9215523250454858 2.9388845002102983 3.0731219870911963 3.2291433939046263 3.4706779390369209 3.5687324603191035 3.8692446520354631 3.9568611994107177 4.2029210166383857 9.1629642297342787E-002 0.10454679669956971 0.14820834748300668 0.21230790432022983 0.43393190034861445 0.47674913461883339 0.65229233663232522 0.70054624086669282 0.77823602205079057 0.87156761397781179 0.90080662245109833 1.0173996042355511 1.2277092705698138 1.2470349146594801 1.2511444476861611 1.3470161814587600 1.3875477964924061 1.4518230849520952 1.5016217033072401 1.6131092629372594 1.7016878991211766 1.8191846826561291 2.1311837100345112 2.2995183687374547 2.8412564070656727 2.9194810493036689 2.9401669694906998 3.2975798254366118 3.4865147804630778 3.4901925963302496 3.7794382376265427 3.8436699440821886 4.4685759836542367 9.1629642296298330E-002 0.21230790431179550 0.43393190035320212 0.70054624085863948 0.87156761397645854 1.2277092705660693 1.2511444476819973 1.3154724729003169 1.3470161814586561 1.3875477964945377 1.5016217033136914 1.7016878991159166 2.2995183687407743 2.9194810493036614 2.9348372285912858 2.9401669695031893 3.2975798254321029 3.4901925963315432 3.7794382376244631 + @CHECKOUT-I, Total execution time (CPU/WALL): 88.68/ 12.36 seconds. +--executable xvtran finished with status 0 in 12.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614238 + PPPH 15040211 + PPHH 5342937 + PHPH 2757284 + PHHH 1966976 + HHHH 185025 + + TOTAL 35906671 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.987411106662 a.u. + E2(AA) = -0.337024547246 a.u. + E2(AB) = -1.486090796968 a.u. + E2(TOT) = -2.160139891461 a.u. + Total MP2 energy = -1828.147550998123 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 34 34 102 102]-0.07476 [ 23 23 52 52]-0.07476 [ 48 48 165 165]-0.07072 +[ 45 45 132 132]-0.07072 [ 45 48 132 165]-0.06072 [ 48 45 165 132]-0.06072 +[ 34 45 102 132]-0.05876 [ 45 34 132 102]-0.05876 [ 23 48 52 165]-0.05876 +[ 48 23 165 52]-0.05876 [ 34 48 102 165]-0.05425 [ 48 34 165 102]-0.05425 +[ 23 45 52 132]-0.05425 [ 45 23 132 52]-0.05425 [ 34 23 102 52]-0.05188 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10689836 symmetry allowed elements): 0.7591351501. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 28.54/ 4.21 seconds. +--executable xintprc finished with status 0 in 4.25 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.160139891461 a.u. + The total correlation energy is -1.700597197592 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13329491E+00. + Largest element of DIIS residual : -0.13329491E+00. + The total correlation energy is -2.130459844664 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13754235E+00. + Largest element of DIIS residual : -0.42697402E-01. + The total correlation energy is -1.940796574052 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52696030E-01. + Largest element of DIIS residual : -0.21590320E-01. + The total correlation energy is -1.945830439336 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18208386E-01. + Largest element of DIIS residual : -0.10773822E-01. + The total correlation energy is -1.971878694181 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55183104E-02. + Largest element of DIIS residual : -0.52444033E-02. + The total correlation energy is -1.972624030393 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43888816E-02. + Largest element of DIIS residual : -0.29330270E-02. + The total correlation energy is -1.972139542165 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18201087E-02. + Largest element of DIIS residual : -0.94931304E-03. + The total correlation energy is -1.973424818095 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66916755E-03. + Largest element of DIIS residual : 0.24921422E-03. + The total correlation energy is -1.973060273244 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18333362E-03. + Largest element of DIIS residual : 0.16991554E-03. + The total correlation energy is -1.972979248882 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13384377E-03. + Largest element of DIIS residual : -0.77114249E-04. + The total correlation energy is -1.973052603298 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64261020E-04. + Largest element of DIIS residual : 0.46823760E-04. + The total correlation energy is -1.973021235247 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31055210E-04. + Largest element of DIIS residual : 0.20714926E-04. + The total correlation energy is -1.973039994330 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16806791E-04. + Largest element of DIIS residual : -0.12392907E-04. + The total correlation energy is -1.973043362178 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94419421E-05. + Largest element of DIIS residual : 0.57982048E-05. + The total correlation energy is -1.973040733082 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.60979788E-05. + Largest element of DIIS residual : 0.24168965E-05. + The total correlation energy is -1.973042318878 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18350254E-05. + Largest element of DIIS residual : -0.19111589E-05. + The total correlation energy is -1.973043380078 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15775888E-05. + Largest element of DIIS residual : -0.12012882E-05. + The total correlation energy is -1.973042864104 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.88472498E-06. + Largest element of DIIS residual : -0.90201739E-06. + The total correlation energy is -1.973043482886 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.52591641E-06. + Largest element of DIIS residual : -0.42167433E-06. + The total correlation energy is -1.973043413947 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33859937E-06. + Largest element of DIIS residual : -0.28993661E-06. + The total correlation energy is -1.973043495079 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17105673E-06. + Largest element of DIIS residual : -0.12291430E-06. + The total correlation energy is -1.973043556745 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75213041E-07. + Largest element of DIIS residual : -0.69223558E-07. + The total correlation energy is -1.973043571405 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.43537482E-07. + Largest element of DIIS residual : 0.32319913E-07. + The total correlation energy is -1.973043566477 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.37496482E-07. + Largest element of DIIS residual : -0.21524216E-07. + The total correlation energy is -1.973043586109 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.23681348E-07. + Largest element of DIIS residual : -0.10332063E-07. + The total correlation energy is -1.973043573786 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.97608489E-08. + Largest element of DIIS residual : 0.58174743E-08. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.973043576209 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 22 53 ]-0.13390 [ 45 132 ]-0.13065 [ 48 165 ]-0.13065 +[ 22 54 ] 0.07828 [ 41 132 ]-0.07030 [ 46 165 ]-0.07030 +[ 32 101 ] 0.05106 [ 22 57 ] 0.04745 [ 20 52 ]-0.03819 +[ 31 102 ]-0.03819 [ 30 100 ]-0.03797 [ 19 51 ]-0.03797 +[ 47 166 ] 0.03689 [ 43 135 ] 0.03689 [ 42 134 ]-0.03208 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1933 symmetry allowed elements): 0.3173000885. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 48 48 165 165]-0.06094 [ 45 45 132 132]-0.06094 [ 34 34 102 102]-0.05362 +[ 23 23 52 52]-0.05362 [ 48 45 165 132]-0.04167 [ 45 48 132 165]-0.04167 +[ 45 22 132 53] 0.04008 [ 22 45 53 132] 0.04008 [ 48 22 165 53] 0.04008 +[ 22 48 53 165] 0.04008 [ 45 34 132 102]-0.03528 [ 34 45 102 132]-0.03528 +[ 48 23 165 52]-0.03528 [ 23 48 52 165]-0.03528 [ 23 23 52 50]-0.03319 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10689836 symmetry allowed elements): 0.7374881954. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.160139891461 -1828.147550998123 DIIS + 1 -1.700597197592 -1827.688008304254 DIIS + 2 -2.130459844664 -1828.117870951326 DIIS + 3 -1.940796574052 -1827.928207680714 DIIS + 4 -1.945830439336 -1827.933241545998 DIIS + 5 -1.971878694181 -1827.959289800843 DIIS + 6 -1.972624030393 -1827.960035137055 DIIS + 7 -1.972139542165 -1827.959550648827 DIIS + 8 -1.973424818095 -1827.960835924757 DIIS + 9 -1.973060273244 -1827.960471379906 DIIS + 10 -1.972979248882 -1827.960390355544 DIIS + 11 -1.973052603298 -1827.960463709960 DIIS + 12 -1.973021235247 -1827.960432341909 DIIS + 13 -1.973039994330 -1827.960451100992 DIIS + 14 -1.973043362178 -1827.960454468840 DIIS + 15 -1.973040733082 -1827.960451839744 DIIS + 16 -1.973042318878 -1827.960453425540 DIIS + 17 -1.973043380078 -1827.960454486740 DIIS + 18 -1.973042864104 -1827.960453970766 DIIS + 19 -1.973043482886 -1827.960454589548 DIIS + 20 -1.973043413947 -1827.960454520609 DIIS + 21 -1.973043495079 -1827.960454601741 DIIS + 22 -1.973043556745 -1827.960454663407 DIIS + 23 -1.973043571405 -1827.960454678067 DIIS + 24 -1.973043566477 -1827.960454673139 DIIS + 25 -1.973043586109 -1827.960454692771 DIIS + 26 -1.973043576209 -1827.960454682871 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960454682871 + E(CCSD + T(CCSD)) = -1828.117258097267 + E(CCSD(T)) = -1828.078580129011 + @CHECKOUT-I, Total execution time (CPU/WALL): 158646.29/ 5017.86 seconds. +--executable xvcc finished with status 0 in 5017.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.77739162E-01. + Largest element of DIIS residual : 0.77739162E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.72453650E-01. + Largest element of DIIS residual : 0.10219853E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.11130272E-01. + Largest element of DIIS residual : 0.27652303E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.23657728E-02. + Largest element of DIIS residual : -0.17832891E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.14602342E-02. + Largest element of DIIS residual : 0.79117821E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.77365733E-03. + Largest element of DIIS residual : 0.56791175E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.39024613E-03. + Largest element of DIIS residual : 0.30929346E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.20716331E-03. + Largest element of DIIS residual : 0.12628174E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.11824740E-03. + Largest element of DIIS residual : 0.87109816E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.34368472E-04. + Largest element of DIIS residual : 0.21678381E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.27160598E-04. + Largest element of DIIS residual : 0.10568809E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.10647889E-04. + Largest element of DIIS residual : 0.46612406E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.45524895E-05. + Largest element of DIIS residual : 0.25185285E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.24142054E-05. + Largest element of DIIS residual : -0.17629731E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.13978637E-05. + Largest element of DIIS residual : 0.11211611E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.85384656E-06. + Largest element of DIIS residual : 0.56048122E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.37355132E-06. + Largest element of DIIS residual : 0.36975887E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.32846501E-06. + Largest element of DIIS residual : 0.23911951E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.11663555E-06. + Largest element of DIIS residual : -0.66206263E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.99043696E-07. + Largest element of DIIS residual : 0.40769733E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.16803375E-07. + Largest element of DIIS residual : 0.12573230E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.15402620E-07. + Largest element of DIIS residual : 0.50635480E-08. + Amplitude equations converged in 22 iterations. + + Full Fbar is constructed for CCSD second derivatives + + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4001.89/ 148.46 seconds. +--executable xlambda finished with status 0 in 148.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00137 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98371 1.98352 1.98352 1.98352 1.98342 + 1.96562 1.96524 1.96524 1.96520 1.96474 1.95747 1.94193 1.94193 + 1.94151 1.94115 1.94115 1.94018 1.94018 1.93903 1.93444 1.93444 + 1.93429 1.93429 1.93115 1.91790 1.90165 1.90165 1.87962 1.87962 + 0.11984 0.11984 0.10689 0.10689 0.07852 0.07782 0.07460 0.07398 + 0.07398 0.06358 0.06358 0.02748 0.02606 0.02606 0.02568 0.02384 + 0.02251 0.02251 0.01977 0.01687 0.01687 0.01492 0.01215 0.01215 + 0.01174 0.01168 0.01145 0.01032 0.01032 0.00929 0.00876 0.00876 + 0.00829 0.00826 0.00819 0.00819 0.00801 0.00801 0.00792 0.00792 + 0.00760 0.00760 0.00719 0.00719 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00491 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00124 0.00124 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00006 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 358.60/ 17.35 seconds. +--executable xdens finished with status 0 in 17.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 1e integral derivatives required 1.89 seconds. + Evaluation of 2el integral derivatives + Evaluation of 2e integral derivatives required 109.48 seconds. + @CHECKOUT-I, Total execution time (CPU/WALL): 111.38/ 74.13 seconds. +--executable xvdint finished with status 0 in 74.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xcphf + @GETMEM-I, Allocated 30517 MB of main memory. + Coupled-perturbed HF (CPHF) equations + are solved for RHF-CC/MBPT hessian and dipole derivatives. + irreducible representation Nr. 1 + # geometric perturbations 11 + # electric field perturbations 1 + irreducible representation Nr. 2 + # geometric perturbations 9 + # electric field perturbations 1 + irreducible representation Nr. 3 + # geometric perturbations 9 + # electric field perturbations 1 + irreducible representation Nr. 4 + # geometric perturbations 4 + # electric field perturbations 0 + There are 12 perturbations within irrep 1. + CPHF converged after 282 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of 0.33448D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of -0.33447D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of 0.14744D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of -0.14744D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of -0.15960D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of 0.15574D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.31063D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.31218D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of -0.25935D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of 0.25800D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of -0.12790D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of 0.12775D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of 0.11853D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of -0.11931D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 18[1] + (U[ij] element of 0.13677D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 17[1] + (U[ij] element of -0.13845D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 20[1] + (U[ij] element of -0.14266D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 19[1] + (U[ij] element of 0.14117D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 21[1] + (U[ij] element of -0.40120D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 19[1] + (U[ij] element of 0.39113D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of -0.14266D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of 0.14117D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 10[2] + (U[ij] element of -0.40120D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 7[2] + (U[ij] element of 0.39113D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 9[3] + (U[ij] element of -0.33960D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 7[3] + (U[ij] element of 0.33108D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of -0.33960D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of 0.33108D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of 0.15034D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of -0.15034D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of 0.87672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of -0.87653D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of 0.27828D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of -0.27285D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.15289D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.15289D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of 0.49083D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of -0.48681D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of 0.15600D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of -0.15277D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of -0.13522D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of 0.13521D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of -0.25738D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of 0.25740D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 20[1] + (U[ij] element of -0.12741D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 19[1] + (U[ij] element of 0.12588D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 21[1] + (U[ij] element of -0.45536D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 20[1] + (U[ij] element of 0.45167D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of -0.11503D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of 0.11553D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.13606D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.13532D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 10[2] + (U[ij] element of -0.14018D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 8[2] + (U[ij] element of 0.13751D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of 0.47481D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of -0.47266D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of 0.20124D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of -0.20122D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of 0.20044D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of -0.19775D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 10[3] + (U[ij] element of -0.15943D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 8[3] + (U[ij] element of 0.15437D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of -0.50590D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of 0.49893D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of 0.25043D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of -0.24536D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of -0.10389D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of 0.10389D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of -0.29278D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of 0.29278D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 21[1] + (U[ij] element of -0.33603D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 20[1] + (U[ij] element of 0.33180D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of -0.20637D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of 0.20610D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.10014D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.99834D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of 0.51152D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of -0.50963D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of 0.23609D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of -0.23600D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of 0.17154D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of -0.17004D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of -0.42017D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of 0.41621D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of 0.16102D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of -0.15874D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of -0.16905D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of 0.16904D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of -0.36929D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of 0.36931D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 18[1] + (U[ij] element of 0.12081D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 16[1] + (U[ij] element of -0.11918D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of -0.20281D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of 0.20310D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.10956D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.10913D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.16790D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.16711D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 10[2] + (U[ij] element of 0.39045D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 8[2] + (U[ij] element of -0.38698D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of 0.66696D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of -0.66415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of 0.29232D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of -0.29226D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 9[3] + (U[ij] element of -0.21102D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 7[3] + (U[ij] element of 0.20733D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of 0.25936D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of -0.25628D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 10[3] + (U[ij] element of -0.10421D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 7[3] + (U[ij] element of 0.10094D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of -0.64820D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of 0.64019D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 18[1] + (U[ij] element of -0.10392D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 17[1] + (U[ij] element of 0.10665D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 20[1] + (U[ij] element of 0.11423D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 19[1] + (U[ij] element of -0.11274D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 21[1] + (U[ij] element of 0.32153D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 19[1] + (U[ij] element of -0.31326D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.11423D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.11274D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 10[2] + (U[ij] element of 0.32153D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 7[2] + (U[ij] element of -0.31326D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 9[3] + (U[ij] element of 0.28166D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 7[3] + (U[ij] element of -0.27417D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of 0.28166D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of -0.27417D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of -0.15009D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of 0.15009D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of -0.64280D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of 0.64275D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of 0.21644D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of -0.21665D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of 0.12470D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of -0.12469D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of 0.21737D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of -0.21740D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 20[1] + (U[ij] element of 0.10555D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 19[1] + (U[ij] element of -0.10353D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 21[1] + (U[ij] element of 0.38250D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 20[1] + (U[ij] element of -0.37759D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of 0.15501D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of -0.15686D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.12421D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.12352D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of -0.44160D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of 0.43877D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of -0.25217D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of 0.25195D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of -0.20345D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of 0.19906D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 10[3] + (U[ij] element of 0.13713D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 8[3] + (U[ij] element of -0.13170D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of 0.44059D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of -0.43558D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of -0.24539D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of 0.23884D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of 0.78644D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of -0.78639D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of 0.16342D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of -0.16343D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 21[1] + (U[ij] element of 0.22998D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 20[1] + (U[ij] element of -0.22632D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of 0.13417D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of -0.13488D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.77105D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.76666D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of -0.32452D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of 0.32394D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of -0.16857D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of 0.16844D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of -0.13220D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of 0.12966D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of 0.28795D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of -0.28504D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of -0.14820D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of 0.14434D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of 0.14732D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of -0.14731D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of 0.26996D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of -0.26999D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of 0.20133D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of -0.20328D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of 0.14612D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of -0.14531D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 10[2] + (U[ij] element of -0.31995D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 8[2] + (U[ij] element of 0.31625D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of -0.54470D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of 0.54195D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of -0.30267D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of 0.30241D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 9[3] + (U[ij] element of 0.20063D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 7[3] + (U[ij] element of -0.19556D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of -0.24229D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of 0.23722D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of 0.52554D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of -0.51974D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 5[1] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 14[1] + (U[ij] element of -0.24950D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 13[1] + (U[ij] element of 0.24950D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 16[1] + (U[ij] element of -0.56745D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 15[1] + (U[ij] element of 0.56745D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 17[1] + (U[ij] element of -0.23016D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 16[1] + (U[ij] element of 0.23016D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 18[1] + (U[ij] element of 0.49370D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 16[1] + (U[ij] element of -0.49370D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 19[1] + (U[ij] element of -0.34254D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 18[1] + (U[ij] element of 0.34254D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 20[1] + (U[ij] element of -0.11225D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 19[1] + (U[ij] element of 0.11225D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 21[1] + (U[ij] element of 0.14008D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 17[1] + (U[ij] element of -0.14008D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 21[1] + (U[ij] element of -0.10555D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 18[1] + (U[ij] element of 0.10555D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 21[1] + (U[ij] element of -0.40752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 19[1] + (U[ij] element of 0.40752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 21[1] + (U[ij] element of -0.22672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 20[1] + (U[ij] element of 0.22672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 22[1] + (U[ij] element of 0.10698D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 16[1] + (U[ij] element of -0.10698D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 22[1] + (U[ij] element of 0.12739D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 20[1] + (U[ij] element of -0.12739D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 22[1] + (U[ij] element of -0.16749D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 21[1] + (U[ij] element of 0.16749D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 23[1] + (U[ij] element of -0.17190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 19[1] + (U[ij] element of 0.17190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 23[1] + (U[ij] element of -0.33415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 20[1] + (U[ij] element of 0.33415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 23[1] + (U[ij] element of -0.36676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 21[1] + (U[ij] element of 0.36676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[2] + (U[ij] element of 0.11225D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 7[2] + (U[ij] element of -0.11225D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 9[2] + (U[ij] element of 0.13740D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 7[2] + (U[ij] element of -0.13740D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 9[2] + (U[ij] element of -0.78883D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 8[2] + (U[ij] element of 0.78883D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 10[2] + (U[ij] element of 0.40752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 7[2] + (U[ij] element of -0.40752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 10[2] + (U[ij] element of 0.22672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 8[2] + (U[ij] element of -0.22672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 10[2] + (U[ij] element of 0.25331D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[2] + (U[ij] element of -0.25331D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 11[2] + (U[ij] element of 0.17190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 7[2] + (U[ij] element of -0.17190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 11[2] + (U[ij] element of 0.33415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 8[2] + (U[ij] element of -0.33415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 11[2] + (U[ij] element of 0.10721D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 9[2] + (U[ij] element of -0.10721D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 11[2] + (U[ij] element of 0.36676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 10[2] + (U[ij] element of -0.36676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 8[3] + (U[ij] element of 0.12857D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[3] + (U[ij] element of -0.12857D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 9[3] + (U[ij] element of -0.41786D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 7[3] + (U[ij] element of 0.41786D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 9[3] + (U[ij] element of 0.64105D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 8[3] + (U[ij] element of -0.64105D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 10[3] + (U[ij] element of -0.23344D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 7[3] + (U[ij] element of 0.23344D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[3] + (U[ij] element of -0.18550D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 9[3] + (U[ij] element of 0.18550D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 11[3] + (U[ij] element of 0.11657D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 10[3] + (U[ij] element of -0.11657D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 2[4] + (U[ij] element of 0.41786D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 1[4] + (U[ij] element of -0.41786D+01 is above threshold) + There are 10 perturbations within irrep 2. + CPHF converged after 39 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of 0.33448D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of -0.33447D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of -0.14744D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of 0.14744D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[2] + (U[ij] element of -0.31063D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 20[1] + (U[ij] element of 0.31218D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[2] + (U[ij] element of -0.25800D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 21[1] + (U[ij] element of 0.25935D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of 0.15574D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of -0.15960D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of 0.12775D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of -0.12790D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 2[4] + (U[ij] element of -0.11931D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[3] + (U[ij] element of 0.11853D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of 0.15034D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of -0.15034D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of -0.87653D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of 0.87672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[2] + (U[ij] element of -0.15289D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 20[1] + (U[ij] element of 0.15289D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of -0.27285D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of 0.27828D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of -0.48681D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of 0.49083D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 2[4] + (U[ij] element of -0.15277D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[3] + (U[ij] element of 0.15600D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of -0.26003D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of 0.26001D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of 0.59000D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of -0.58998D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (U[ij] element of -0.18392D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (U[ij] element of 0.18633D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 7[2] + (U[ij] element of -0.11115D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 18[1] + (U[ij] element of 0.11466D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 8[2] + (U[ij] element of 0.11788D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 19[1] + (U[ij] element of -0.11776D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 8[2] + (U[ij] element of -0.35605D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 21[1] + (U[ij] element of 0.35825D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[2] + (U[ij] element of 0.25725D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 20[1] + (U[ij] element of -0.25609D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[2] + (U[ij] element of 0.10554D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 21[1] + (U[ij] element of -0.10598D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 10[2] + (U[ij] element of 0.33391D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 20[1] + (U[ij] element of -0.33017D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of 0.33950D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of -0.33920D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of -0.46834D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of 0.46846D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 1[4] + (U[ij] element of -0.19096D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[3] + (U[ij] element of 0.19392D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 1[4] + (U[ij] element of 0.15612D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 10[3] + (U[ij] element of -0.16120D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 2[4] + (U[ij] element of 0.18824D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[3] + (U[ij] element of -0.18599D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 2[4] + (U[ij] element of 0.40299D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[3] + (U[ij] element of -0.39838D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 2[4] + (U[ij] element of 0.99232D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[3] + (U[ij] element of -0.10043D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of -0.13522D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of 0.13521D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of 0.25740D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of -0.25738D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 8[2] + (U[ij] element of -0.13467D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 21[1] + (U[ij] element of 0.13651D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[2] + (U[ij] element of 0.13606D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 20[1] + (U[ij] element of -0.13532D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[2] + (U[ij] element of 0.47266D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 21[1] + (U[ij] element of -0.47481D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 10[2] + (U[ij] element of 0.17867D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 20[1] + (U[ij] element of -0.17949D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of 0.11553D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of -0.11503D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of -0.20122D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of 0.20124D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 2[4] + (U[ij] element of 0.10575D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[3] + (U[ij] element of -0.10326D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 2[4] + (U[ij] element of 0.20044D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[3] + (U[ij] element of -0.19775D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 2[4] + (U[ij] element of 0.49893D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[3] + (U[ij] element of -0.50590D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of -0.12913D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of 0.12913D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of 0.72085D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of -0.72089D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[2] + (U[ij] element of 0.10791D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 20[1] + (U[ij] element of -0.10854D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[2] + (U[ij] element of 0.11837D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 21[1] + (U[ij] element of -0.11869D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of -0.59913D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of 0.59950D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of -0.15009D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of 0.15009D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of 0.64275D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of -0.64280D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of -0.21665D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of 0.21644D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of 0.22264D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of -0.22262D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of -0.41446D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of 0.41442D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (U[ij] element of 0.13390D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (U[ij] element of -0.13158D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 7[2] + (U[ij] element of 0.10104D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 18[1] + (U[ij] element of -0.10306D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 8[2] + (U[ij] element of -0.10985D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 19[1] + (U[ij] element of 0.10945D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 8[2] + (U[ij] element of 0.29807D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 21[1] + (U[ij] element of -0.29977D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[2] + (U[ij] element of -0.22053D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 20[1] + (U[ij] element of 0.21930D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[2] + (U[ij] element of -0.83058D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 21[1] + (U[ij] element of 0.83444D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 10[2] + (U[ij] element of -0.28578D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 20[1] + (U[ij] element of 0.28311D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of -0.31600D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of 0.31316D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of 0.45936D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of -0.45975D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 1[4] + (U[ij] element of 0.16920D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[3] + (U[ij] element of -0.17298D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 1[4] + (U[ij] element of -0.13180D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 10[3] + (U[ij] element of 0.13648D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 2[4] + (U[ij] element of -0.17421D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[3] + (U[ij] element of 0.17035D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 2[4] + (U[ij] element of -0.36712D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[3] + (U[ij] element of 0.35951D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 2[4] + (U[ij] element of -0.78800D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[3] + (U[ij] element of 0.79670D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of 0.12470D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of -0.12469D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of -0.21740D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of 0.21737D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 8[2] + (U[ij] element of 0.15001D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 21[1] + (U[ij] element of -0.15164D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[2] + (U[ij] element of -0.12421D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 20[1] + (U[ij] element of 0.12352D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[2] + (U[ij] element of -0.43877D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 21[1] + (U[ij] element of 0.44160D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 10[2] + (U[ij] element of -0.17587D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 20[1] + (U[ij] element of 0.17592D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of -0.15686D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of 0.15501D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of 0.25195D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of -0.25217D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 2[4] + (U[ij] element of -0.20345D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[3] + (U[ij] element of 0.19906D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 2[4] + (U[ij] element of -0.43558D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[3] + (U[ij] element of 0.44059D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of 0.33230D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of -0.33230D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of -0.18961D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of 0.18961D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of 0.11490D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of -0.11487D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 5[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[1] ; 2[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[2] ; 6[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 8[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 9[1] ; 3[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[2] ; 9[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[1] ; 4[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 4[2] ; 11[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[2] + (U[ij] element of -0.24950D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 13[1] + (U[ij] element of 0.24950D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 14[1] ; 5[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 5[2] ; 14[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 6[2] + (U[ij] element of -0.56745D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 15[1] + (U[ij] element of 0.56745D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 6[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 16[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[2] + (U[ij] element of 0.23016D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 17[1] + (U[ij] element of -0.23016D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[2] + (U[ij] element of -0.49370D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 18[1] + (U[ij] element of 0.49370D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 6[2] + (U[ij] element of -0.10698D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 22[1] + (U[ij] element of 0.10698D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 7[2] + (U[ij] element of -0.34254D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 18[1] + (U[ij] element of 0.34254D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 19[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 7[2] + (U[ij] element of -0.11225D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 20[1] + (U[ij] element of 0.11225D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[2] + (U[ij] element of -0.40752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 21[1] + (U[ij] element of 0.40752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 7[2] + (U[ij] element of -0.17190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 23[1] + (U[ij] element of 0.17190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 8[2] + (U[ij] element of 0.11225D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 19[1] + (U[ij] element of -0.11225D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 8[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 20[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 8[2] + (U[ij] element of -0.22672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 21[1] + (U[ij] element of 0.22672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[2] + (U[ij] element of -0.12739D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 22[1] + (U[ij] element of 0.12739D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 8[2] + (U[ij] element of -0.33415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 23[1] + (U[ij] element of 0.33415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 9[2] + (U[ij] element of -0.13740D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 19[1] + (U[ij] element of 0.13740D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[2] + (U[ij] element of 0.78883D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 20[1] + (U[ij] element of -0.78883D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[2] + (U[ij] element of 0.25331D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 21[1] + (U[ij] element of -0.25331D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 9[2] + (U[ij] element of 0.10721D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[2] ; 23[1] + (U[ij] element of -0.10721D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 10[2] + (U[ij] element of 0.14008D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 17[1] + (U[ij] element of -0.14008D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[2] + (U[ij] element of -0.10555D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 18[1] + (U[ij] element of 0.10555D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 10[2] + (U[ij] element of 0.40752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 19[1] + (U[ij] element of -0.40752D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 10[2] + (U[ij] element of 0.22672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 20[1] + (U[ij] element of -0.22672D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 21[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[2] + (U[ij] element of 0.16749D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 22[1] + (U[ij] element of -0.16749D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 10[2] + (U[ij] element of -0.36676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 23[1] + (U[ij] element of 0.36676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 11[2] + (U[ij] element of 0.17190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 19[1] + (U[ij] element of -0.17190D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 11[2] + (U[ij] element of 0.33415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 20[1] + (U[ij] element of -0.33415D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 11[2] + (U[ij] element of 0.36676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 21[1] + (U[ij] element of -0.36676D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[2] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 23[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 1[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 1[4] + (U[ij] element of -0.12857D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[3] + (U[ij] element of 0.12857D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 1[4] + (U[ij] element of -0.41786D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 9[3] + (U[ij] element of 0.41786D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 1[4] + (U[ij] element of 0.23344D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 10[3] + (U[ij] element of -0.23344D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 2[4] + (U[ij] element of 0.41786D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[3] + (U[ij] element of -0.41786D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 2[4] + (U[ij] element of 0.64105D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[3] + (U[ij] element of -0.64105D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 2[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 9[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 2[4] + (U[ij] element of 0.18550D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[3] + (U[ij] element of -0.18550D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 3[4] + (U[ij] element of 0.11657D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[3] + (U[ij] element of -0.11657D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 3[4] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[3] + (Eigenvalue difference is below threshold) + There are 10 perturbations within irrep 3. + CPHF converged after 33 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 5[3] + (U[ij] element of 0.78394D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 12[1] + (U[ij] element of -0.78392D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 6[3] + (U[ij] element of 0.11907D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 15[1] + (U[ij] element of -0.11923D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[3] + (U[ij] element of 0.19987D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 17[1] + (U[ij] element of -0.20011D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[3] + (U[ij] element of 0.12769D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 19[1] + (U[ij] element of -0.12754D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[3] + (U[ij] element of 0.53790D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 21[1] + (U[ij] element of -0.53817D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[3] + (U[ij] element of 0.75490D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 22[1] + (U[ij] element of -0.75163D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of 0.12769D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of -0.12754D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 2[4] + (U[ij] element of 0.53790D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[2] + (U[ij] element of -0.53817D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 5[3] + (U[ij] element of -0.53005D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 12[1] + (U[ij] element of 0.53003D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 6[3] + (U[ij] element of -0.14082D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 15[1] + (U[ij] element of 0.15013D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[3] + (U[ij] element of -0.63227D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 17[1] + (U[ij] element of 0.63110D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[3] + (U[ij] element of -0.16154D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 18[1] + (U[ij] element of 0.16182D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[3] + (U[ij] element of -0.70514D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 19[1] + (U[ij] element of 0.70615D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 7[3] + (U[ij] element of 0.12741D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 20[1] + (U[ij] element of -0.12902D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[3] + (U[ij] element of 0.38281D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 21[1] + (U[ij] element of -0.39382D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 8[3] + (U[ij] element of -0.12232D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 18[1] + (U[ij] element of 0.12912D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 9[3] + (U[ij] element of -0.37395D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 19[1] + (U[ij] element of 0.36615D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[3] + (U[ij] element of -0.28979D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 21[1] + (U[ij] element of 0.29048D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[3] + (U[ij] element of 0.83381D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 22[1] + (U[ij] element of -0.83012D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of -0.70514D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of 0.70615D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 1[4] + (U[ij] element of 0.12741D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[2] + (U[ij] element of -0.12902D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 1[4] + (U[ij] element of 0.38281D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 10[2] + (U[ij] element of -0.39382D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 2[4] + (U[ij] element of -0.37395D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[2] + (U[ij] element of 0.36615D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 2[4] + (U[ij] element of -0.28979D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[2] + (U[ij] element of 0.29048D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[3] + (U[ij] element of 0.17800D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 19[1] + (U[ij] element of -0.17906D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 8[3] + (U[ij] element of -0.10112D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 19[1] + (U[ij] element of 0.10156D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[3] + (U[ij] element of 0.14473D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 21[1] + (U[ij] element of -0.13934D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of -0.17800D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of 0.17906D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 5[3] + (U[ij] element of -0.30411D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 12[1] + (U[ij] element of 0.30411D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[3] + (U[ij] element of -0.33092D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 19[1] + (U[ij] element of 0.33174D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 8[3] + (U[ij] element of -0.83182D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 19[1] + (U[ij] element of 0.83347D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[3] + (U[ij] element of 0.10457D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 21[1] + (U[ij] element of -0.10067D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[3] + (U[ij] element of -0.87260D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 22[1] + (U[ij] element of 0.86665D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of -0.60239D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of 0.60443D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 2[4] + (U[ij] element of 0.34555D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[2] + (U[ij] element of -0.34674D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 5[3] + (U[ij] element of -0.15205D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 12[1] + (U[ij] element of 0.15205D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[3] + (U[ij] element of -0.36907D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 19[1] + (U[ij] element of 0.37039D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 8[3] + (U[ij] element of 0.83182D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 19[1] + (U[ij] element of -0.83347D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[3] + (U[ij] element of 0.24419D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 21[1] + (U[ij] element of -0.24498D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 10[3] + (U[ij] element of -0.10457D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 21[1] + (U[ij] element of 0.10067D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[3] + (U[ij] element of -0.43630D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 22[1] + (U[ij] element of 0.43333D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 5[3] + (U[ij] element of 0.45884D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 12[1] + (U[ij] element of -0.45882D+04 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[3] + (U[ij] element of 0.40463D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 17[1] + (U[ij] element of -0.39932D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[3] + (U[ij] element of 0.11958D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 18[1] + (U[ij] element of -0.11656D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[3] + (U[ij] element of 0.65235D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 19[1] + (U[ij] element of -0.65375D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 7[3] + (U[ij] element of -0.10195D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 20[1] + (U[ij] element of 0.10351D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[3] + (U[ij] element of -0.30823D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 21[1] + (U[ij] element of 0.31688D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 8[3] + (U[ij] element of 0.11889D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 18[1] + (U[ij] element of -0.12291D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 9[3] + (U[ij] element of 0.30553D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 19[1] + (U[ij] element of -0.29837D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[3] + (U[ij] element of 0.21905D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 21[1] + (U[ij] element of -0.21947D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[3] + (U[ij] element of -0.52109D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 22[1] + (U[ij] element of 0.52441D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of 0.65235D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of -0.65375D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 1[4] + (U[ij] element of -0.10195D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[2] + (U[ij] element of 0.10351D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 1[4] + (U[ij] element of -0.30823D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 10[2] + (U[ij] element of 0.31688D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 2[4] + (U[ij] element of 0.30553D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[2] + (U[ij] element of -0.29837D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 2[4] + (U[ij] element of 0.21905D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[2] + (U[ij] element of -0.21947D+02 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 8[3] + (U[ij] element of -0.13382D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 19[1] + (U[ij] element of 0.13370D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 5[3] + (U[ij] element of -0.17472D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 12[1] + (U[ij] element of 0.17472D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[3] + (U[ij] element of 0.16085D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 22[1] + (U[ij] element of -0.16176D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 2[4] + (U[ij] element of -0.13493D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[2] + (U[ij] element of 0.13367D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 5[3] + (U[ij] element of -0.87358D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 12[1] + (U[ij] element of 0.87358D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 4[1] ; 2[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 2[3] ; 4[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 7[1] ; 3[3] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 3[3] ; 7[1] + (Eigenvalue difference is below threshold) + Perturbed canonical restriction dropped for orbital pair 12[1] ; 5[3] + (U[ij] element of -0.23425D+05 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 12[1] + (U[ij] element of 0.23425D+05 is above threshold) + Perturbed canonical restriction dropped for orbital pair 13[1] ; 5[3] + (U[ij] element of -0.40260D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 5[3] ; 13[1] + (U[ij] element of 0.40260D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 15[1] ; 6[3] + (U[ij] element of -0.47064D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 15[1] + (U[ij] element of 0.47064D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 6[3] + (U[ij] element of -0.80666D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 17[1] + (U[ij] element of 0.80666D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 6[3] + (U[ij] element of -0.97361D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 18[1] + (U[ij] element of 0.97361D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 6[3] + (U[ij] element of 0.11142D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[3] ; 22[1] + (U[ij] element of -0.11142D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 16[1] ; 7[3] + (U[ij] element of 0.10728D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 16[1] + (U[ij] element of -0.10728D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 7[3] + (U[ij] element of -0.58123D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 19[1] + (U[ij] element of 0.58123D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 7[3] + (U[ij] element of 0.60678D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 20[1] + (U[ij] element of -0.60678D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 7[3] + (U[ij] element of 0.23579D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 21[1] + (U[ij] element of -0.23579D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 7[3] + (U[ij] element of -0.11492D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 23[1] + (U[ij] element of 0.11492D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 8[3] + (U[ij] element of -0.40120D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 17[1] + (U[ij] element of 0.40120D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 8[3] + (U[ij] element of -0.16692D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 18[1] + (U[ij] element of 0.16692D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 8[3] + (U[ij] element of -0.93543D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 22[1] + (U[ij] element of 0.93543D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 9[3] + (U[ij] element of -0.23160D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 19[1] + (U[ij] element of 0.23160D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 9[3] + (U[ij] element of 0.10390D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 20[1] + (U[ij] element of -0.10390D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 9[3] + (U[ij] element of -0.22988D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 21[1] + (U[ij] element of 0.22988D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 17[1] ; 10[3] + (U[ij] element of -0.17497D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 17[1] + (U[ij] element of 0.17497D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 18[1] ; 10[3] + (U[ij] element of -0.43715D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 18[1] + (U[ij] element of 0.43715D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 22[1] ; 10[3] + (U[ij] element of 0.16189D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 22[1] + (U[ij] element of -0.16189D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 11[3] + (U[ij] element of -0.18072D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 19[1] + (U[ij] element of 0.18072D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 20[1] ; 11[3] + (U[ij] element of 0.19090D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 20[1] + (U[ij] element of -0.19090D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 11[3] + (U[ij] element of 0.50385D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 21[1] + (U[ij] element of -0.50385D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 23[1] ; 11[3] + (U[ij] element of -0.65009D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[3] ; 23[1] + (U[ij] element of 0.65009D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 6[2] ; 1[4] + (U[ij] element of 0.10728D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 6[2] + (U[ij] element of -0.10728D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 1[4] + (U[ij] element of -0.58123D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 7[2] + (U[ij] element of 0.58123D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 1[4] + (U[ij] element of 0.60678D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 8[2] + (U[ij] element of -0.60678D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 1[4] + (U[ij] element of 0.23579D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 10[2] + (U[ij] element of -0.23579D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 1[4] + (U[ij] element of -0.11492D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 11[2] + (U[ij] element of 0.11492D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 2[4] + (U[ij] element of -0.23160D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 7[2] + (U[ij] element of 0.23160D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 2[4] + (U[ij] element of 0.10390D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 8[2] + (U[ij] element of -0.10390D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 2[4] + (U[ij] element of -0.22988D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 10[2] + (U[ij] element of 0.22988D+03 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 3[4] + (U[ij] element of -0.18072D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 7[2] + (U[ij] element of 0.18072D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[2] ; 3[4] + (U[ij] element of 0.19090D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 8[2] + (U[ij] element of -0.19090D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 3[4] + (U[ij] element of 0.50385D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 10[2] + (U[ij] element of -0.50385D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 11[2] ; 3[4] + (U[ij] element of -0.65009D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 3[4] ; 11[2] + (U[ij] element of 0.65009D+01 is above threshold) + There are 4 perturbations within irrep 4. + CPHF converged after 32 iterations. + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 7[2] ; 7[3] + (U[ij] element of -0.17800D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 7[2] + (U[ij] element of 0.17906D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[3] + (U[ij] element of -0.10112D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[2] + (U[ij] element of 0.10156D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 10[3] + (U[ij] element of 0.14473D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 10[2] + (U[ij] element of -0.13934D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 1[4] + (U[ij] element of -0.17800D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 19[1] + (U[ij] element of 0.17906D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 7[2] ; 7[3] + (U[ij] element of -0.23511D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[3] ; 7[2] + (U[ij] element of 0.23616D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[3] + (U[ij] element of -0.14407D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[2] + (U[ij] element of 0.14436D+02 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 9[3] + (U[ij] element of 0.24740D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 9[3] ; 10[2] + (U[ij] element of -0.24807D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[2] ; 10[3] + (U[ij] element of 0.18111D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 10[3] ; 10[2] + (U[ij] element of -0.17437D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 19[1] ; 1[4] + (U[ij] element of -0.23511D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 1[4] ; 19[1] + (U[ij] element of 0.23616D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 21[1] ; 2[4] + (U[ij] element of 0.24740D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 2[4] ; 21[1] + (U[ij] element of -0.24807D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + Perturbed canonical restriction dropped for orbital pair 7[2] ; 8[3] + (U[ij] element of -0.13382D+01 is above threshold) + Perturbed canonical restriction dropped for orbital pair 8[3] ; 7[2] + (U[ij] element of 0.13370D+01 is above threshold) + Tolerances in treatment of perturbed canonical orbitals: + Tol1: 0.00001000 Tol2: 1.00000000 + + SCF static dipole polarizability + -------------------------------- + + Ex Ey Ez + + Ex 123.580732 0.000000 0.000000 + Ey 0.000000 92.335731 0.000000 + Ez 0.000000 0.000000 123.580732 + + + There are 1086 special pairs. + @CHECKOUT-I, Total execution time (CPU/WALL): 198.20/ 7.94 seconds. +--executable xcphf finished with status 0 in 7.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1917038 AO integral derivatives were read from file DIIII. + Transformation of first index required 2.4 seconds. + Transformation of remaining indices required 38.3 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3278964 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 3.6 seconds. + Transformation of remaining indices required 43.3 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 6280388 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 9.6 seconds. + Transformation of remaining indices required 36.3 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4271869 AO integral derivatives were read from file DIJKL. + Transformation of first index required 5.5 seconds. + Transformation of remaining indices required 34.9 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 135.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.10591875E+00. + Largest element of DIIS residual : 0.10591875E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.97744626E-01. + Largest element of DIIS residual : 0.16017742E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.13964639E-01. + Largest element of DIIS residual : -0.10456128E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.85786703E-02. + Largest element of DIIS residual : -0.65863687E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.37207708E-02. + Largest element of DIIS residual : -0.20214380E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.31398209E-02. + Largest element of DIIS residual : 0.21549561E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.10018668E-02. + Largest element of DIIS residual : -0.58378591E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.47360893E-03. + Largest element of DIIS residual : -0.19135362E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.25480431E-03. + Largest element of DIIS residual : 0.14111389E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.68374234E-04. + Largest element of DIIS residual : 0.48427615E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.82007282E-04. + Largest element of DIIS residual : 0.43606866E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.32380380E-04. + Largest element of DIIS residual : 0.26366896E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.20842962E-04. + Largest element of DIIS residual : 0.53663553E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.17142253E-04. + Largest element of DIIS residual : 0.80069698E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.58787517E-05. + Largest element of DIIS residual : 0.13825686E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.42219805E-05. + Largest element of DIIS residual : 0.15362272E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.16072883E-05. + Largest element of DIIS residual : -0.62317481E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.61813598E-06. + Largest element of DIIS residual : 0.44516651E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.43892322E-06. + Largest element of DIIS residual : 0.31360567E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.21456849E-06. + Largest element of DIIS residual : 0.11927255E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.16857637E-06. + Largest element of DIIS residual : 0.71663625E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.62717593E-07. + Largest element of DIIS residual : 0.37771195E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.14156128E-07. + Largest element of DIIS residual : -0.81860887E-08. + Perturbed amplitude equations converged in 23 iterations. + Dominant contributions to perturbed wavefunction: + 48 0 165 0 0.1469387360 AA + 45 0 132 0 0.1469387359 AA + 41 0 132 0 -0.0822486231 AA + 46 0 165 0 -0.0822486230 AA + 22 0 93 0 -0.0779498320 AA + 43 0 132 0 0.0757182219 AA + 47 0 165 0 0.0757182219 AA + 34 0 102 0 -0.0729344650 AA + 23 0 52 0 -0.0729344650 AA + 30 0 100 0 -0.0579970531 AA + 19 0 51 0 -0.0579970531 AA + 41 0 135 0 -0.0435158470 AA + 46 0 166 0 -0.0435158470 AA + 45 0 136 0 0.0414114217 AA + 48 0 167 0 0.0414114217 AA + 21 0 51 0 0.0400481835 AA + 33 0 100 0 0.0400481835 AA + 34 0 99 0 -0.0394375294 AA + 23 0 50 0 -0.0394375293 AA + 15 0 53 0 0.0381108261 AA + Total CCSD gradient is -0.240246373270350. + norm of converged amps 0.75459688211858955 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 2 2 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 282122.77 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.10434893E+00. + Largest element of DIIS residual : 0.10434893E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.79017653E-01. + Largest element of DIIS residual : -0.12368772E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.10154355E-01. + Largest element of DIIS residual : -0.92729977E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.81810606E-02. + Largest element of DIIS residual : -0.66452120E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.35357683E-02. + Largest element of DIIS residual : -0.26033939E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.24417333E-02. + Largest element of DIIS residual : 0.18208652E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11257019E-02. + Largest element of DIIS residual : -0.71651140E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.35863414E-03. + Largest element of DIIS residual : 0.14687545E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.19766334E-03. + Largest element of DIIS residual : 0.16053066E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.54853861E-04. + Largest element of DIIS residual : 0.45482466E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.64974070E-04. + Largest element of DIIS residual : 0.31690102E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.26694850E-04. + Largest element of DIIS residual : 0.29814969E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.13705210E-04. + Largest element of DIIS residual : 0.68356946E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.15651127E-04. + Largest element of DIIS residual : 0.83326254E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.61252395E-05. + Largest element of DIIS residual : 0.37307986E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.38413261E-05. + Largest element of DIIS residual : 0.11606172E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.24176022E-05. + Largest element of DIIS residual : 0.12883875E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.49634030E-06. + Largest element of DIIS residual : -0.38599500E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.60784486E-06. + Largest element of DIIS residual : -0.17684268E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.27811111E-06. + Largest element of DIIS residual : 0.16964930E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.56116571E-07. + Largest element of DIIS residual : -0.40501803E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.65250673E-07. + Largest element of DIIS residual : 0.32574651E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.22545066E-07. + Largest element of DIIS residual : 0.17083086E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.73403915E-08. + Largest element of DIIS residual : 0.68918926E-08. + Perturbed Lambda equations converged in 24 iterations. + Dominant contributions to perturbed wavefunction: + 48 0 165 0 0.0903246238 AA + 45 0 132 0 0.0903246237 AA + 34 0 102 0 -0.0699763993 AA + 23 0 52 0 -0.0699763992 AA + 22 0 93 0 -0.0588959296 AA + 48 48 166 165 -0.0544962318 ABAB + 48 48 165 166 -0.0544962318 ABAB + 45 45 135 132 -0.0544962318 ABAB + 45 45 132 135 -0.0544962318 ABAB + 43 0 132 0 0.0430127893 AA + 47 0 165 0 0.0430127893 AA + 45 45 51 51 -0.0378193941 ABAB + 48 48 100 100 -0.0378193941 ABAB + 45 45 136 132 0.0375030645 ABAB + 45 45 132 136 0.0375030645 ABAB + 48 48 167 165 0.0375030645 ABAB + 48 48 165 167 0.0375030645 ABAB + 15 0 53 0 0.0371080356 AA + 48 45 100 51 -0.0368157516 ABAB + 45 48 51 100 -0.0368157516 ABAB + Total CCSD gradient is -0.345730183738106. + First-order density matrix is being calculated (Symmetry block 1, perturbation 2) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 18.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.4 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 18, 17) + @FORMDXIJ-I, Using CC response density for pair ( 20, 19) + @FORMDXIJ-I, Using CC response density for pair ( 21, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 1) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000004703685 + -0.00000001227193 0.00000000000000 0.00000046569946 0.00000000000142 + -0.00000029253548 -0.00000021568195 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000014891249 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 + -0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000003 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 291745.60/ 9207.89 seconds. +--executable xsdcc finished with status 0 in 9207.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.55/ 4.01 seconds. +--executable xanti finished with status 0 in 4.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 69.64/ 3.36 seconds. +--executable xbcktrn finished with status 0 in 3.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.2533120682 + C #2 z -0.0000000000 + C #3 x 0.0038486119 + C #3 z 0.0022219971 + C #4 z -0.0022219971 + O #5 y -0.0668229483 + O #5 z -0.0000000000 + O #6 x -0.0063708210 + O #6 z -0.0036781952 + O #7 z 0.0036781952 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.1266560341 -0.0000000000 + C #2 2 0.0000000000 -0.1266560341 -0.0000000000 + C #3 1 0.0019243060 0.0000000000 0.0011109986 + C #3 2 -0.0019243060 0.0000000000 0.0011109986 + C #4 0.0000000000 0.0000000000 -0.0022219971 + O #5 1 0.0000000000 -0.0334114741 -0.0000000000 + O #5 2 0.0000000000 0.0334114741 -0.0000000000 + O #6 1 -0.0031854105 0.0000000000 -0.0018390976 + O #6 2 0.0031854105 0.0000000000 -0.0018390976 + O #7 0.0000000000 0.0000000000 0.0036781952 + + + Evaluation of 2e integral derivatives required 91.97 seconds. + contribution to Hessian + 0.0000000000 0.2533120682 -0.0000000000 + 0.0038486119 0.0022219971 -0.0022219971 + -0.0668229483 -0.0000000000 -0.0063708210 + -0.0036781952 0.0036781952 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 91.94/ 55.17 seconds. +--executable xvdint finished with status 0 in 55.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1906460 AO integral derivatives were read from file DIIII. + Transformation of first index required 2.1 seconds. + Transformation of remaining indices required 41.8 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3258384 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 3.2 seconds. + Transformation of remaining indices required 47.1 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 6249155 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 8.9 seconds. + Transformation of remaining indices required 35.9 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4250129 AO integral derivatives were read from file DIJKL. + Transformation of first index required 5.0 seconds. + Transformation of remaining indices required 34.4 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.8 seconds. + Construction of required 127.2 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.54202602E-01. + Largest element of DIIS residual : -0.54202602E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.52940174E-01. + Largest element of DIIS residual : 0.21566402E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.17871249E-01. + Largest element of DIIS residual : -0.17039914E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.88885912E-02. + Largest element of DIIS residual : 0.41992393E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.59620051E-02. + Largest element of DIIS residual : -0.28598224E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.13839798E-02. + Largest element of DIIS residual : 0.95541445E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.90650598E-03. + Largest element of DIIS residual : 0.78763050E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.58515288E-03. + Largest element of DIIS residual : 0.43785363E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.40243263E-03. + Largest element of DIIS residual : 0.30805942E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.26001630E-03. + Largest element of DIIS residual : 0.21227320E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.17850480E-03. + Largest element of DIIS residual : 0.10376831E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.93918354E-04. + Largest element of DIIS residual : 0.68125348E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.55545534E-04. + Largest element of DIIS residual : 0.33967887E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.30843699E-04. + Largest element of DIIS residual : 0.19007507E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.15457017E-04. + Largest element of DIIS residual : 0.11059486E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.90182084E-05. + Largest element of DIIS residual : 0.80353194E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.67542613E-05. + Largest element of DIIS residual : 0.48695608E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.39385647E-05. + Largest element of DIIS residual : 0.36384119E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.31108815E-05. + Largest element of DIIS residual : 0.23095976E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.19390163E-05. + Largest element of DIIS residual : 0.15992787E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.13667250E-05. + Largest element of DIIS residual : 0.79017683E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.67823181E-06. + Largest element of DIIS residual : 0.33638420E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.27719503E-06. + Largest element of DIIS residual : 0.19445730E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.16187129E-06. + Largest element of DIIS residual : 0.93203129E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.76431872E-07. + Largest element of DIIS residual : 0.53305138E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.43627243E-07. + Largest element of DIIS residual : 0.39567565E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.33332047E-07. + Largest element of DIIS residual : 0.31539252E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.26773274E-07. + Largest element of DIIS residual : 0.20885025E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.17593960E-07. + Largest element of DIIS residual : 0.11318701E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.96495591E-08. + Largest element of DIIS residual : 0.70224805E-08. + Perturbed amplitude equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 102 0 0.2208889438 AA + 23 0 52 0 -0.2208889435 AA + 34 0 99 0 0.1699213940 AA + 23 0 50 0 -0.1699213940 AA + 45 0 151 0 -0.0979186269 AA + 45 0 149 0 -0.0910641172 AA + 45 0 138 0 -0.0812418775 AA + 45 0 164 0 -0.0540750849 AA + 23 0 58 0 0.0517876275 AA + 34 0 104 0 -0.0517876274 AA + 33 0 102 0 0.0487161886 AA + 21 0 52 0 -0.0487161877 AA + 45 45 151 132 -0.0487021309 ABAB + 45 45 132 151 -0.0487021309 ABAB + 45 45 149 132 -0.0472288942 ABAB + 45 45 132 149 -0.0472288942 ABAB + 34 0 100 0 -0.0448225233 AA + 23 0 51 0 0.0448225232 AA + 41 0 151 0 -0.0441453198 AA + 45 0 137 0 -0.0432418250 AA + Total CCSD gradient is 0.000000000287624. + norm of converged amps 0.65620454628981817 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 280849.55 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.57475918E-01. + Largest element of DIIS residual : -0.57475918E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.46746837E-01. + Largest element of DIIS residual : 0.13966042E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.11917367E-01. + Largest element of DIIS residual : -0.12829957E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.59226464E-02. + Largest element of DIIS residual : 0.33577706E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.42047243E-02. + Largest element of DIIS residual : -0.27403125E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.15436517E-02. + Largest element of DIIS residual : 0.10287512E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.96321606E-03. + Largest element of DIIS residual : 0.81374792E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.63623565E-03. + Largest element of DIIS residual : 0.52415163E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.44472021E-03. + Largest element of DIIS residual : 0.32864055E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.28480701E-03. + Largest element of DIIS residual : 0.22254544E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.18252038E-03. + Largest element of DIIS residual : 0.10869403E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.97367346E-04. + Largest element of DIIS residual : 0.63410454E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.51713471E-04. + Largest element of DIIS residual : 0.32285711E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.28133640E-04. + Largest element of DIIS residual : 0.16127890E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.13834959E-04. + Largest element of DIIS residual : 0.96775204E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.77729382E-05. + Largest element of DIIS residual : 0.67690843E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.58018894E-05. + Largest element of DIIS residual : 0.45665551E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.37518112E-05. + Largest element of DIIS residual : 0.34889933E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.29578901E-05. + Largest element of DIIS residual : 0.24247558E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.20553638E-05. + Largest element of DIIS residual : 0.16883826E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.14215071E-05. + Largest element of DIIS residual : 0.10345508E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.88036936E-06. + Largest element of DIIS residual : 0.50487145E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.41874168E-06. + Largest element of DIIS residual : 0.29330018E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.24252848E-06. + Largest element of DIIS residual : 0.15529704E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.12991007E-06. + Largest element of DIIS residual : 0.95427518E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.79257590E-07. + Largest element of DIIS residual : 0.70288128E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.58988463E-07. + Largest element of DIIS residual : 0.55507322E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.47060993E-07. + Largest element of DIIS residual : 0.42848223E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.35860529E-07. + Largest element of DIIS residual : 0.31443474E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.26572301E-07. + Largest element of DIIS residual : 0.21587671E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.18015987E-07. + Largest element of DIIS residual : 0.13951876E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.11611174E-07. + Largest element of DIIS residual : 0.64698621E-08. + Perturbed Lambda equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 102 0 0.1318290410 AA + 23 0 52 0 -0.1318290407 AA + 34 0 99 0 0.1120010649 AA + 23 0 50 0 -0.1120010648 AA + 45 45 151 132 -0.0748060828 ABAB + 45 45 132 151 -0.0748060828 ABAB + 45 45 149 132 -0.0724112283 ABAB + 45 45 132 149 -0.0724112283 ABAB + 45 45 138 132 -0.0642486298 ABAB + 45 45 132 138 -0.0642486298 ABAB + 45 0 151 0 -0.0547866248 AA + 45 0 149 0 -0.0526267471 AA + 48 45 165 149 -0.0471165426 ABAB + 45 48 149 165 -0.0471165426 ABAB + 48 45 165 151 -0.0467687620 ABAB + 45 48 151 165 -0.0467687620 ABAB + 45 45 164 132 -0.0452138597 ABAB + 45 45 132 164 -0.0452138597 ABAB + 33 0 102 0 0.0404755125 AA + 21 0 52 0 -0.0404755123 AA + Total CCSD gradient is 0.000000000296121. + First-order density matrix is being calculated (Symmetry block 1, perturbation 3) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.5 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.9 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + dD(ij)/dx contribution from 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 1.8167976397 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 293587.41/ 9279.30 seconds. +--executable xsdcc finished with status 0 in 9279.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.21/ 4.28 seconds. +--executable xanti finished with status 0 in 4.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 57.87/ 3.72 seconds. +--executable xbcktrn finished with status 0 in 3.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0483908075 + C #2 y -0.0000000000 + C #2 z 0.0941586259 + C #3 x -0.0126329444 + C #3 z 0.0274198721 + C #4 z 0.0027694853 + O #5 y -0.0000000000 + O #5 z -0.0635763404 + O #6 x -0.0065259840 + O #6 z -0.0044861116 + O #7 z -0.0078947237 + + + FE#1 0.0000000000 0.0000000000 -0.0483908075 + C #2 1 0.0000000000 -0.0000000000 0.0470793129 + C #2 2 0.0000000000 0.0000000000 0.0470793129 + C #3 1 -0.0063164722 0.0000000000 0.0137099360 + C #3 2 0.0063164722 0.0000000000 0.0137099360 + C #4 0.0000000000 0.0000000000 0.0027694853 + O #5 1 0.0000000000 -0.0000000000 -0.0317881702 + O #5 2 0.0000000000 0.0000000000 -0.0317881702 + O #6 1 -0.0032629920 0.0000000000 -0.0022430558 + O #6 2 0.0032629920 0.0000000000 -0.0022430558 + O #7 0.0000000000 0.0000000000 -0.0078947237 + + + Evaluation of 2e integral derivatives required 89.79 seconds. + contribution to Hessian + -0.0483908075 -0.0000000000 0.0941586259 + -0.0126329444 0.0274198721 0.0027694853 + -0.0000000000 -0.0635763404 -0.0065259840 + -0.0044861116 -0.0078947237 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 89.76/ 55.19 seconds. +--executable xvdint finished with status 0 in 55.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2059322 AO integral derivatives were read from file DIIII. + Transformation of first index required 2.2 seconds. + Transformation of remaining indices required 41.3 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3509164 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 3.4 seconds. + Transformation of remaining indices required 46.1 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 6695737 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 9.5 seconds. + Transformation of remaining indices required 35.0 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4512622 AO integral derivatives were read from file DIJKL. + Transformation of first index required 5.3 seconds. + Transformation of remaining indices required 34.1 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 129.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.16875443E+00. + Largest element of DIIS residual : -0.16875443E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.17315809E+00. + Largest element of DIIS residual : 0.27848745E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.17607175E-01. + Largest element of DIIS residual : 0.17383606E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.15017708E-01. + Largest element of DIIS residual : 0.10946960E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.63387695E-02. + Largest element of DIIS residual : -0.32616719E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.42707478E-02. + Largest element of DIIS residual : -0.32639448E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.15285377E-02. + Largest element of DIIS residual : -0.11072721E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.91396163E-03. + Largest element of DIIS residual : -0.76898963E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.65298152E-03. + Largest element of DIIS residual : -0.54168607E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.45561019E-03. + Largest element of DIIS residual : -0.36429528E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.30102991E-03. + Largest element of DIIS residual : -0.24895287E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.20983381E-03. + Largest element of DIIS residual : -0.14978580E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.12439700E-03. + Largest element of DIIS residual : -0.80560269E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.66277515E-04. + Largest element of DIIS residual : -0.46271064E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.38826629E-04. + Largest element of DIIS residual : -0.23079798E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.19087089E-04. + Largest element of DIIS residual : -0.11855435E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.99618613E-05. + Largest element of DIIS residual : -0.84408878E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.71129429E-05. + Largest element of DIIS residual : -0.53097929E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.44778621E-05. + Largest element of DIIS residual : -0.41797891E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.35071267E-05. + Largest element of DIIS residual : -0.29842497E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.25081575E-05. + Largest element of DIIS residual : -0.19887116E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.16592513E-05. + Largest element of DIIS residual : -0.12781349E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.10619510E-05. + Largest element of DIIS residual : -0.58862813E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.49860685E-06. + Largest element of DIIS residual : -0.36380953E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.30281697E-06. + Largest element of DIIS residual : -0.17844142E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.15395741E-06. + Largest element of DIIS residual : -0.13024939E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.10968548E-06. + Largest element of DIIS residual : -0.84815649E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.71396911E-07. + Largest element of DIIS residual : -0.69839356E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.59242293E-07. + Largest element of DIIS residual : -0.49982790E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.41362628E-07. + Largest element of DIIS residual : -0.36590937E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.30935211E-07. + Largest element of DIIS residual : -0.19724614E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.16458224E-07. + Largest element of DIIS residual : -0.11519268E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.97546579E-08. + Largest element of DIIS residual : -0.65249981E-08. + Perturbed amplitude equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 52 0 0.2442733839 AA + 23 0 50 0 0.1921777647 AA + 44 0 132 0 0.1084543155 AA + 47 0 165 0 -0.1078918208 AA + 34 0 102 0 -0.1021474777 AA + 34 0 99 0 -0.0861023378 AA + 43 0 132 0 -0.0784480791 AA + 23 0 53 0 -0.0752837856 AA + 21 0 52 0 0.0556394533 AA + 32 0 101 0 0.0532632960 AA + 46 0 165 0 -0.0518401837 AA + 23 0 51 0 -0.0464846912 AA + 21 0 50 0 0.0413343066 AA + 32 0 102 0 0.0387283931 AA + 23 0 54 0 0.0385166672 AA + 19 0 53 0 -0.0379417755 AA + 31 0 101 0 -0.0379394476 AA + 45 0 134 0 -0.0377059745 AA + 34 0 100 0 0.0369361519 AA + 42 0 132 0 -0.0350356111 AA + Total CCSD gradient is -0.148533870546659. + norm of converged amps 0.85124517075069750 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 20 + 1 + @GTSPECIN-I, Orbital 20 is mixed with 2 degenerate partners by the perturbation. + 19 21 + 1 1 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 20 22 + 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 2 2 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 2 2 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 42 is mixed with 3 degenerate partners by the perturbation. + 7 9 10 + 3 3 3 + @GTSPECIN-I, Orbital 43 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 3 3 + @GTSPECIN-I, Orbital 44 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 343309.15 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.86084025E-01. + Largest element of DIIS residual : -0.86084025E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.69996012E-01. + Largest element of DIIS residual : -0.17696936E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.17003560E-01. + Largest element of DIIS residual : 0.16245467E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.90994717E-02. + Largest element of DIIS residual : -0.67324450E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.57788568E-02. + Largest element of DIIS residual : 0.33982500E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.28881346E-02. + Largest element of DIIS residual : -0.23522714E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.11902050E-02. + Largest element of DIIS residual : 0.73837207E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.59203465E-03. + Largest element of DIIS residual : 0.38955588E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.37587100E-03. + Largest element of DIIS residual : -0.33469277E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.17738660E-03. + Largest element of DIIS residual : -0.14963654E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.12063160E-03. + Largest element of DIIS residual : -0.10608364E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.90381523E-04. + Largest element of DIIS residual : -0.78711525E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.65765207E-04. + Largest element of DIIS residual : -0.53124204E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.43358270E-04. + Largest element of DIIS residual : -0.36267879E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.30487953E-04. + Largest element of DIIS residual : -0.22080078E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.18325664E-04. + Largest element of DIIS residual : -0.12234483E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.10122665E-04. + Largest element of DIIS residual : -0.64717579E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.55287396E-05. + Largest element of DIIS residual : -0.37911738E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.31670539E-05. + Largest element of DIIS residual : -0.21490689E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.18039343E-05. + Largest element of DIIS residual : -0.13733604E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.11664431E-05. + Largest element of DIIS residual : -0.10077204E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.83793130E-06. + Largest element of DIIS residual : -0.66915853E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.55672026E-06. + Largest element of DIIS residual : -0.48665738E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.40640303E-06. + Largest element of DIIS residual : -0.31678045E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.26353137E-06. + Largest element of DIIS residual : -0.19465229E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.16295594E-06. + Largest element of DIIS residual : -0.12741240E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.10701756E-06. + Largest element of DIIS residual : -0.69568633E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.58707973E-07. + Largest element of DIIS residual : -0.40165294E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.33883461E-07. + Largest element of DIIS residual : -0.27421797E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.23122889E-07. + Largest element of DIIS residual : -0.15872350E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.13331281E-07. + Largest element of DIIS residual : -0.11298319E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.94034516E-08. + Largest element of DIIS residual : -0.81469345E-08. + Perturbed Lambda equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 102 0 -0.1228518514 AA + 34 0 99 0 -0.1189307408 AA + 23 0 52 0 0.1181720221 AA + 23 0 50 0 0.0665168297 AA + 45 0 132 0 -0.0649314205 AA + 47 0 165 0 -0.0551307828 AA + 48 48 166 165 0.0525431107 ABAB + 48 48 165 166 0.0525431107 ABAB + 44 0 132 0 0.0493527322 AA + 34 0 100 0 0.0473238666 AA + 43 0 132 0 -0.0455287840 AA + 34 0 101 0 0.0438434380 AA + 23 23 101 101 -0.0424614118 ABAB + 23 23 50 50 0.0406449559 ABAB + 48 47 165 165 -0.0399032029 ABAB + 47 48 165 165 -0.0399032029 ABAB + 34 0 104 0 0.0381584593 AA + 23 0 53 0 -0.0377282409 AA + 45 44 132 132 0.0360418674 ABAB + 44 45 132 132 0.0360418674 ABAB + Total CCSD gradient is -0.180769128325682. + First-order density matrix is being calculated (Symmetry block 1, perturbation 4) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 18.9 seconds. + Calculation of the contributions of to dI(a,b)/dx required 76.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 20, 19) + @FORMDXIJ-I, Using CC response density for pair ( 21, 20) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 1) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000544151 + 0.00000002965745 -0.00000002351375 0.00000019750476 -0.00000057489381 + 0.00000043177563 -0.00000024788194 -0.00000018507936 -0.00000008689569 + -0.00000020488000 0.00000013421562 -0.00000003913607 -0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000010206382 -0.00000091626280 + 0.00000053509002 -0.00000528833401 0.00001805141357 -0.00001514993150 + 0.00000664213806 0.00000820456548 0.00000561155887 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -1.6424064679 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 356670.28/ 11255.82 seconds. +--executable xsdcc finished with status 0 in 11255.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.90/ 4.06 seconds. +--executable xanti finished with status 0 in 4.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 58.69/ 3.10 seconds. +--executable xbcktrn finished with status 0 in 3.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0418785736 + C #2 y 0.0143231014 + C #2 z -0.0192117531 + C #3 x 0.2404759501 + C #3 z 0.0480280549 + C #4 z 0.0077046960 + O #5 y -0.0071787560 + O #5 z 0.0014001893 + O #6 x -0.0756877926 + O #6 z -0.0013972465 + O #7 z 0.0053546330 + + + FE#1 0.0000000000 0.0000000000 -0.0418785736 + C #2 1 0.0000000000 0.0071615507 -0.0096058765 + C #2 2 0.0000000000 -0.0071615507 -0.0096058765 + C #3 1 0.1202379751 0.0000000000 0.0240140275 + C #3 2 -0.1202379751 0.0000000000 0.0240140275 + C #4 0.0000000000 0.0000000000 0.0077046960 + O #5 1 0.0000000000 -0.0035893780 0.0007000946 + O #5 2 0.0000000000 0.0035893780 0.0007000946 + O #6 1 -0.0378438963 0.0000000000 -0.0006986233 + O #6 2 0.0378438963 0.0000000000 -0.0006986233 + O #7 0.0000000000 0.0000000000 0.0053546330 + + + Evaluation of 2e integral derivatives required 88.64 seconds. + contribution to Hessian + -0.0418785736 0.0143231014 -0.0192117531 + 0.2404759501 0.0480280549 0.0077046960 + -0.0071787560 0.0014001893 -0.0756877926 + -0.0013972465 0.0053546330 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 88.61/ 55.22 seconds. +--executable xvdint finished with status 0 in 55.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2058768 AO integral derivatives were read from file DIIII. + Transformation of first index required 2.2 seconds. + Transformation of remaining indices required 42.7 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3508004 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 3.9 seconds. + Transformation of remaining indices required 44.3 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 6705887 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 9.9 seconds. + Transformation of remaining indices required 36.1 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4523592 AO integral derivatives were read from file DIJKL. + Transformation of first index required 5.6 seconds. + Transformation of remaining indices required 35.1 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 5) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 5) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.8 seconds. + Construction of required 136.8 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.16341915E+00. + Largest element of DIIS residual : -0.16341915E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.10818701E+00. + Largest element of DIIS residual : 0.31708620E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.27174895E-01. + Largest element of DIIS residual : -0.26188420E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.16418890E-01. + Largest element of DIIS residual : 0.10876987E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.86262059E-02. + Largest element of DIIS residual : -0.47215883E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.44500539E-02. + Largest element of DIIS residual : -0.30798710E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.25526396E-02. + Largest element of DIIS residual : -0.20304957E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.16952500E-02. + Largest element of DIIS residual : -0.14501730E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.11915738E-02. + Largest element of DIIS residual : -0.91276293E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.78070406E-03. + Largest element of DIIS residual : -0.50006594E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.42237985E-03. + Largest element of DIIS residual : -0.26891687E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.23059704E-03. + Largest element of DIIS residual : -0.13048584E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.11273283E-03. + Largest element of DIIS residual : -0.65083451E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.54320326E-04. + Largest element of DIIS residual : -0.44134901E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.37002033E-04. + Largest element of DIIS residual : -0.26270507E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.21619122E-04. + Largest element of DIIS residual : -0.19045425E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.15565644E-04. + Largest element of DIIS residual : -0.14419190E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.11924679E-04. + Largest element of DIIS residual : -0.10655421E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.89260707E-05. + Largest element of DIIS residual : -0.77038242E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.64911455E-05. + Largest element of DIIS residual : -0.52408854E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.44525450E-05. + Largest element of DIIS residual : -0.28965791E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.24658607E-05. + Largest element of DIIS residual : -0.18084297E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.15259173E-05. + Largest element of DIIS residual : -0.77908654E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.65305072E-06. + Largest element of DIIS residual : -0.50325791E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.41039434E-06. + Largest element of DIIS residual : -0.30232513E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.24872779E-06. + Largest element of DIIS residual : -0.20664650E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.17178767E-06. + Largest element of DIIS residual : -0.15055453E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.12557292E-06. + Largest element of DIIS residual : -0.12627483E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.10688508E-06. + Largest element of DIIS residual : -0.88033025E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.74514909E-07. + Largest element of DIIS residual : -0.63070717E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.53259276E-07. + Largest element of DIIS residual : -0.33152000E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.27800981E-07. + Largest element of DIIS residual : -0.20265044E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.16631736E-07. + Largest element of DIIS residual : -0.10086979E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.84259703E-08. + Largest element of DIIS residual : -0.45639916E-08. + Perturbed amplitude equations converged in 34 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 52 0 0.2978060123 AA + 34 0 102 0 -0.2157495842 AA + 23 0 50 0 0.2156795158 AA + 34 0 99 0 -0.1544368359 AA + 44 0 132 0 0.0749355196 AA + 47 0 165 0 -0.0738608786 AA + 21 0 52 0 0.0669188229 AA + 23 0 58 0 -0.0636198282 AA + 34 0 104 0 0.0626348933 AA + 19 0 53 0 -0.0526758133 AA + 23 0 51 0 -0.0487629520 AA + 22 0 52 0 -0.0454888989 AA + 23 0 53 0 -0.0442751052 AA + 30 0 101 0 -0.0441892278 AA + 34 0 100 0 0.0432501017 AA + 44 0 134 0 0.0426752655 AA + 46 0 165 0 -0.0417577375 AA + 23 0 55 0 -0.0410212520 AA + 21 0 53 0 0.0402142050 AA + 21 0 50 0 0.0393966906 AA + Total CCSD gradient is -0.085756071220678. + norm of converged amps 0.87848490712862060 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 20 22 + 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 2 2 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 42 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 43 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 3 3 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 321908.39 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.13520613E+00. + Largest element of DIIS residual : -0.13520613E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.93443778E-01. + Largest element of DIIS residual : -0.19150906E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.17455206E-01. + Largest element of DIIS residual : 0.15966741E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.12147618E-01. + Largest element of DIIS residual : -0.96260202E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.61573493E-02. + Largest element of DIIS residual : -0.40890390E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.37070566E-02. + Largest element of DIIS residual : -0.25794383E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.22275677E-02. + Largest element of DIIS residual : -0.17309086E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.14006157E-02. + Largest element of DIIS residual : -0.12123188E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.10152057E-02. + Largest element of DIIS residual : -0.77899998E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.65679623E-03. + Largest element of DIIS residual : -0.43261125E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.36305685E-03. + Largest element of DIIS residual : -0.22828192E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.19831247E-03. + Largest element of DIIS residual : -0.11940940E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.10051936E-03. + Largest element of DIIS residual : -0.61949361E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.52325263E-04. + Largest element of DIIS residual : -0.45246282E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.37355524E-04. + Largest element of DIIS residual : -0.29670274E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.24031785E-04. + Largest element of DIIS residual : -0.22813747E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.18890850E-04. + Largest element of DIIS residual : -0.16759282E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.13792425E-04. + Largest element of DIIS residual : -0.12102701E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.10188158E-04. + Largest element of DIIS residual : -0.86850618E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.73569358E-05. + Largest element of DIIS residual : -0.55803727E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.47255475E-05. + Largest element of DIIS residual : -0.34705926E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.29475090E-05. + Largest element of DIIS residual : -0.19877667E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.16691264E-05. + Largest element of DIIS residual : -0.11199478E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.92537941E-06. + Largest element of DIIS residual : -0.75345988E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.61749287E-06. + Largest element of DIIS residual : -0.51948103E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.42798508E-06. + Largest element of DIIS residual : -0.34187854E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.28470542E-06. + Largest element of DIIS residual : -0.28424606E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.23920031E-06. + Largest element of DIIS residual : -0.22108101E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.18692183E-06. + Largest element of DIIS residual : -0.16249387E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.13731087E-06. + Largest element of DIIS residual : -0.11666379E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.98318876E-07. + Largest element of DIIS residual : -0.74982541E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.62386513E-07. + Largest element of DIIS residual : -0.43468771E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.35989538E-07. + Largest element of DIIS residual : -0.23847937E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.19627151E-07. + Largest element of DIIS residual : -0.15891532E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 35 iterations: + Largest element of residual vector : -0.13157312E-07. + Largest element of DIIS residual : -0.10443488E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 36 iterations: + Largest element of residual vector : -0.87437720E-08. + Largest element of DIIS residual : -0.76919224E-08. + Perturbed Lambda equations converged in 36 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 102 0 -0.1635832651 AA + 23 0 52 0 0.1608813649 AA + 34 0 99 0 -0.1355075832 AA + 23 0 50 0 0.1052463945 AA + 34 0 104 0 0.0532978720 AA + 21 0 52 0 0.0526863513 AA + 19 0 53 0 -0.0464075718 AA + 34 0 100 0 0.0451669602 AA + 22 0 52 0 -0.0430037977 AA + 34 0 103 0 0.0422970299 AA + 48 0 165 0 -0.0422553222 AA + 23 0 55 0 -0.0392094791 AA + 47 0 165 0 -0.0390418820 AA + 33 0 102 0 -0.0388132487 AA + 30 0 101 0 -0.0386865741 AA + 48 48 166 165 0.0374259257 ABAB + 48 48 165 166 0.0374259257 ABAB + 23 0 58 0 -0.0358519392 AA + 19 0 54 0 0.0358504914 AA + 34 34 102 101 -0.0354001423 ABAB + Total CCSD gradient is -0.104367105136452. + First-order density matrix is being calculated (Symmetry block 1, perturbation 5) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 18.9 seconds. + Calculation of the contributions of to dI(a,b)/dx required 76.9 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 21, 20) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -2.3817031937 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 335954.46/ 10611.12 seconds. +--executable xsdcc finished with status 0 in 10611.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.78/ 4.22 seconds. +--executable xanti finished with status 0 in 4.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 60.60/ 3.07 seconds. +--executable xbcktrn finished with status 0 in 3.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0756029300 + C #2 y 0.0082694466 + C #2 z 0.0207236383 + C #3 x 0.0521120104 + C #3 z 0.1385170003 + C #4 z -0.0152653466 + O #5 y -0.0041446567 + O #5 z -0.0033796030 + O #6 x 0.0052097706 + O #6 z -0.0738955316 + O #7 z 0.0089027727 + + + FE#1 0.0000000000 0.0000000000 -0.0756029300 + C #2 1 0.0000000000 0.0041347233 0.0103618191 + C #2 2 0.0000000000 -0.0041347233 0.0103618191 + C #3 1 0.0260560052 0.0000000000 0.0692585001 + C #3 2 -0.0260560052 0.0000000000 0.0692585001 + C #4 0.0000000000 0.0000000000 -0.0152653466 + O #5 1 0.0000000000 -0.0020723283 -0.0016898015 + O #5 2 0.0000000000 0.0020723283 -0.0016898015 + O #6 1 0.0026048853 0.0000000000 -0.0369477658 + O #6 2 -0.0026048853 0.0000000000 -0.0369477658 + O #7 0.0000000000 0.0000000000 0.0089027727 + + + Evaluation of 2e integral derivatives required 88.74 seconds. + contribution to Hessian + -0.0756029300 0.0082694466 0.0207236383 + 0.0521120104 0.1385170003 -0.0152653466 + -0.0041446567 -0.0033796030 0.0052097706 + -0.0738955316 0.0089027727 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 88.72/ 54.85 seconds. +--executable xvdint finished with status 0 in 54.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1381081 AO integral derivatives were read from file DIIII. + Transformation of first index required 1.6 seconds. + Transformation of remaining indices required 40.5 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2002956 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.3 seconds. + Transformation of remaining indices required 42.8 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3837650 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 6.4 seconds. + Transformation of remaining indices required 36.4 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 2239142 AO integral derivatives were read from file DIJKL. + Transformation of first index required 3.0 seconds. + Transformation of remaining indices required 34.6 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 6) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 6) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 131.8 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.13926145E+00. + Largest element of DIIS residual : -0.13926145E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.14324690E+00. + Largest element of DIIS residual : -0.28618532E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.24523800E-01. + Largest element of DIIS residual : 0.25574642E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.16116878E-01. + Largest element of DIIS residual : -0.92816912E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.82615257E-02. + Largest element of DIIS residual : -0.43291860E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.36005467E-02. + Largest element of DIIS residual : -0.28455808E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.24032746E-02. + Largest element of DIIS residual : -0.18855331E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.15674543E-02. + Largest element of DIIS residual : -0.12861217E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.10704902E-02. + Largest element of DIIS residual : -0.84543192E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.71955693E-03. + Largest element of DIIS residual : -0.49948304E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.41419513E-03. + Largest element of DIIS residual : -0.29818170E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.25417003E-03. + Largest element of DIIS residual : -0.14470831E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.12223681E-03. + Largest element of DIIS residual : -0.78660306E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.64599559E-04. + Largest element of DIIS residual : -0.44475202E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.37607861E-04. + Largest element of DIIS residual : -0.25089704E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.20752955E-04. + Largest element of DIIS residual : -0.14402007E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.11822147E-04. + Largest element of DIIS residual : -0.10829318E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.91216605E-05. + Largest element of DIIS residual : -0.71796642E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.59981109E-05. + Largest element of DIIS residual : -0.52459821E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.44311654E-05. + Largest element of DIIS residual : -0.34812534E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.29472505E-05. + Largest element of DIIS residual : -0.20537091E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.17249156E-05. + Largest element of DIIS residual : -0.11916563E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.10016058E-05. + Largest element of DIIS residual : -0.48116687E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.40304028E-06. + Largest element of DIIS residual : -0.31162096E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.25680702E-06. + Largest element of DIIS residual : -0.15223346E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.12941525E-06. + Largest element of DIIS residual : -0.11307910E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.94168380E-07. + Largest element of DIIS residual : -0.79073023E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.66532777E-07. + Largest element of DIIS residual : -0.63291211E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.53539346E-07. + Largest element of DIIS residual : -0.41607831E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.34657801E-07. + Largest element of DIIS residual : -0.29237016E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.24696131E-07. + Largest element of DIIS residual : -0.15282759E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.12789219E-07. + Largest element of DIIS residual : -0.77469241E-08. + Perturbed amplitude equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 102 0 -0.3194217530 AA + 34 0 99 0 -0.2436492439 AA + 23 0 52 0 0.2373653212 AA + 23 0 50 0 0.1824065659 AA + 23 0 53 0 -0.0873352246 AA + 43 0 132 0 0.0863389626 AA + 33 0 102 0 -0.0672486486 AA + 34 0 100 0 0.0618819737 AA + 34 0 104 0 0.0615045134 AA + 23 0 58 0 -0.0605195795 AA + 44 0 132 0 0.0592869071 AA + 19 0 53 0 -0.0591964512 AA + 23 0 51 0 -0.0563691212 AA + 21 0 52 0 0.0562985884 AA + 34 34 102 102 0.0473553120 ABAB + 32 0 102 0 0.0470450225 AA + 34 0 103 0 0.0460949824 AA + 31 0 101 0 -0.0459196628 AA + 34 34 102 101 -0.0443673164 ABAB + 34 34 101 102 -0.0443673164 ABAB + Total CCSD gradient is 0.085756069497503. + norm of converged amps 0.73637246249367105 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 2 degenerate partners by the perturbation. + 17 18 + 1 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 31 is mixed with 3 degenerate partners by the perturbation. + 7 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 2 2 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 41 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 3 3 3 + @GTSPECIN-I, Orbital 42 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 43 is mixed with 3 degenerate partners by the perturbation. + 7 8 10 + 3 3 3 + @GTSPECIN-I, Orbital 44 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 310259.69 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.11680530E+00. + Largest element of DIIS residual : -0.11680530E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.99172615E-01. + Largest element of DIIS residual : 0.20885966E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.17236828E-01. + Largest element of DIIS residual : -0.17713773E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.11380939E-01. + Largest element of DIIS residual : 0.73503272E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.61064119E-02. + Largest element of DIIS residual : -0.38871443E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.30898272E-02. + Largest element of DIIS residual : 0.20659092E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.15455845E-02. + Largest element of DIIS residual : -0.12113015E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.97275371E-03. + Largest element of DIIS residual : -0.82119721E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.69445347E-03. + Largest element of DIIS residual : -0.56456037E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.47656552E-03. + Largest element of DIIS residual : -0.36401421E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.29977759E-03. + Largest element of DIIS residual : -0.23121791E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.19812987E-03. + Largest element of DIIS residual : -0.13557922E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.11288010E-03. + Largest element of DIIS residual : -0.74992448E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.61748031E-04. + Largest element of DIIS residual : -0.46367038E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.39165319E-04. + Largest element of DIIS residual : -0.24863130E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.20297150E-04. + Largest element of DIIS residual : -0.14140621E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.11613370E-04. + Largest element of DIIS residual : -0.94319407E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.79781008E-05. + Largest element of DIIS residual : -0.67292434E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.55718020E-05. + Largest element of DIIS residual : -0.48433465E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.41029907E-05. + Largest element of DIIS residual : -0.36203398E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.30338362E-05. + Largest element of DIIS residual : -0.24573922E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.20571626E-05. + Largest element of DIIS residual : -0.16922933E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.14199845E-05. + Largest element of DIIS residual : -0.89965204E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.74557872E-06. + Largest element of DIIS residual : -0.52958614E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.43998549E-06. + Largest element of DIIS residual : -0.31233316E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.26098425E-06. + Largest element of DIIS residual : -0.16537097E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.13842887E-06. + Largest element of DIIS residual : -0.11770332E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.98984559E-07. + Largest element of DIIS residual : -0.85824728E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.72600812E-07. + Largest element of DIIS residual : -0.65038173E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.54538273E-07. + Largest element of DIIS residual : -0.52098439E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.43824809E-07. + Largest element of DIIS residual : -0.36235106E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.30347964E-07. + Largest element of DIIS residual : -0.25759198E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.21462243E-07. + Largest element of DIIS residual : -0.15593213E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.13107965E-07. + Largest element of DIIS residual : -0.86941710E-08. + Perturbed Lambda equations converged in 34 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 52 0 0.1868334933 AA + 34 0 102 0 -0.1841316058 AA + 23 0 50 0 0.1556202442 AA + 34 0 99 0 -0.1253590574 AA + 23 0 51 0 -0.0527266919 AA + 19 0 53 0 -0.0513797986 AA + 23 0 58 0 -0.0509721644 AA + 34 34 102 101 -0.0502275111 ABAB + 34 34 101 102 -0.0502275111 ABAB + 45 45 135 132 -0.0481175360 ABAB + 45 45 132 135 -0.0481175360 ABAB + 34 0 101 0 0.0467022073 AA + 23 0 53 0 -0.0465437237 AA + 33 0 102 0 -0.0456746827 AA + 43 0 132 0 0.0432191245 AA + 19 0 54 0 0.0411367966 AA + 21 0 52 0 0.0400541176 AA + 23 0 55 0 -0.0388796003 AA + 45 45 134 132 -0.0372632247 ABAB + 45 45 132 134 -0.0372632247 ABAB + Total CCSD gradient is 0.104367103748431. + First-order density matrix is being calculated (Symmetry block 1, perturbation 6) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 19.4 seconds. + Calculation of the contributions of to dI(a,b)/dx required 78.2 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 18, 16) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000314166 + -0.00000001712273 -0.00000002869952 -0.00000011402943 -0.00000027192204 + -0.00000024928581 0.00000014311471 -0.00000027079391 -0.00000006719366 + -0.00000027075476 -0.00000007748942 0.00000012757284 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -2.6132173708 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 322839.41/ 10184.14 seconds. +--executable xsdcc finished with status 0 in 10184.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.30/ 4.25 seconds. +--executable xanti finished with status 0 in 4.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.14/ 2.95 seconds. +--executable xbcktrn finished with status 0 in 2.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0740693744 + C #2 y -0.0082694467 + C #2 z -0.0062760472 + C #3 x 0.0097466742 + C #3 z -0.0188021553 + C #4 z 0.1286939614 + O #5 y 0.0041446569 + O #5 z -0.0004772019 + O #6 x 0.0086581415 + O #6 z 0.0031809282 + O #7 z -0.0322501108 + + + FE#1 0.0000000000 0.0000000000 -0.0740693744 + C #2 1 0.0000000000 -0.0041347233 -0.0031380236 + C #2 2 0.0000000000 0.0041347233 -0.0031380236 + C #3 1 0.0048733371 0.0000000000 -0.0094010776 + C #3 2 -0.0048733371 0.0000000000 -0.0094010776 + C #4 0.0000000000 0.0000000000 0.1286939614 + O #5 1 0.0000000000 0.0020723284 -0.0002386009 + O #5 2 0.0000000000 -0.0020723284 -0.0002386009 + O #6 1 0.0043290707 0.0000000000 0.0015904641 + O #6 2 -0.0043290707 0.0000000000 0.0015904641 + O #7 0.0000000000 0.0000000000 -0.0322501108 + + + Evaluation of 2e integral derivatives required 84.58 seconds. + contribution to Hessian + -0.0740693744 -0.0082694467 -0.0062760472 + 0.0097466742 -0.0188021553 0.1286939614 + 0.0041446569 -0.0004772019 0.0086581415 + 0.0031809282 -0.0322501108 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 84.55/ 55.38 seconds. +--executable xvdint finished with status 0 in 55.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1851775 AO integral derivatives were read from file DIIII. + Transformation of first index required 2.1 seconds. + Transformation of remaining indices required 37.6 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3158851 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 3.1 seconds. + Transformation of remaining indices required 45.7 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 6011269 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 8.4 seconds. + Transformation of remaining indices required 35.3 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4068254 AO integral derivatives were read from file DIJKL. + Transformation of first index required 4.7 seconds. + Transformation of remaining indices required 34.8 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 7) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 7) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.8 seconds. + Construction of required 130.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.71436533E-01. + Largest element of DIIS residual : -0.71436533E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.46713184E-01. + Largest element of DIIS residual : 0.77308853E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.11055397E-01. + Largest element of DIIS residual : 0.70671450E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.48202514E-02. + Largest element of DIIS residual : 0.35109681E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.30047902E-02. + Largest element of DIIS residual : 0.12142447E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.23991188E-02. + Largest element of DIIS residual : -0.14573722E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.71590245E-03. + Largest element of DIIS residual : 0.40568183E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.33590404E-03. + Largest element of DIIS residual : -0.15085439E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.22546084E-03. + Largest element of DIIS residual : -0.11564368E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.69429100E-04. + Largest element of DIIS residual : -0.46732821E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.58688502E-04. + Largest element of DIIS residual : -0.28062333E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.19916467E-04. + Largest element of DIIS residual : -0.16377818E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.15276077E-04. + Largest element of DIIS residual : 0.71774566E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.95057557E-05. + Largest element of DIIS residual : -0.39114172E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.26957106E-05. + Largest element of DIIS residual : 0.19409065E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.17152946E-05. + Largest element of DIIS residual : -0.16091332E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.60644970E-06. + Largest element of DIIS residual : 0.50527695E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.63960249E-06. + Largest element of DIIS residual : -0.39865130E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.21320784E-06. + Largest element of DIIS residual : -0.13366164E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.15644018E-06. + Largest element of DIIS residual : 0.10473478E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.74089136E-07. + Largest element of DIIS residual : -0.53878793E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.22152175E-07. + Largest element of DIIS residual : 0.25636093E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.19475058E-07. + Largest element of DIIS residual : -0.13192151E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.13128397E-07. + Largest element of DIIS residual : 0.85318589E-08. + Perturbed amplitude equations converged in 24 iterations. + Dominant contributions to perturbed wavefunction: + 41 0 132 0 0.0775285344 AA + 46 0 165 0 0.0775285344 AA + 30 0 100 0 0.0549735980 AA + 19 0 51 0 0.0549735980 AA + 47 0 165 0 -0.0516926052 AA + 43 0 132 0 -0.0516926052 AA + 46 0 166 0 0.0443089449 AA + 41 0 135 0 0.0443089449 AA + 21 0 51 0 -0.0382459736 AA + 33 0 100 0 -0.0382459736 AA + 48 0 165 0 -0.0376449053 AA + 45 0 132 0 -0.0376449053 AA + 45 0 135 0 0.0323578064 AA + 48 0 166 0 0.0323578064 AA + 22 0 53 0 0.0295871540 AA + 21 0 50 0 0.0269875867 AA + 33 0 99 0 0.0269875867 AA + 22 0 84 0 -0.0255638093 AA + 22 0 96 0 -0.0243874656 AA + 45 0 161 0 -0.0226622851 AA + Total CCSD gradient is 0.164770626755776. + norm of converged amps 0.54540676110432151 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 18 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 2 2 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 290240.34 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.75233462E-01. + Largest element of DIIS residual : -0.75233462E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.54338427E-01. + Largest element of DIIS residual : 0.85995236E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.86890784E-02. + Largest element of DIIS residual : -0.52743871E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.46437823E-02. + Largest element of DIIS residual : -0.40078613E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.23429068E-02. + Largest element of DIIS residual : 0.13751464E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.20418089E-02. + Largest element of DIIS residual : -0.13940967E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.63475704E-03. + Largest element of DIIS residual : 0.40536054E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.30292587E-03. + Largest element of DIIS residual : -0.12843756E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.19071297E-03. + Largest element of DIIS residual : -0.13101009E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.58256859E-04. + Largest element of DIIS residual : -0.44993846E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.46269978E-04. + Largest element of DIIS residual : -0.25530233E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.18598240E-04. + Largest element of DIIS residual : -0.19735157E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.13845285E-04. + Largest element of DIIS residual : 0.97440264E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.10787272E-04. + Largest element of DIIS residual : -0.51511080E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.38924476E-05. + Largest element of DIIS residual : 0.27052360E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.23823623E-05. + Largest element of DIIS residual : -0.10561300E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.17842843E-05. + Largest element of DIIS residual : -0.11313116E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.43623752E-06. + Largest element of DIIS residual : -0.41012084E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.52594971E-06. + Largest element of DIIS residual : 0.20988908E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.20980258E-06. + Largest element of DIIS residual : -0.16332555E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.98374543E-07. + Largest element of DIIS residual : 0.69776072E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.87873521E-07. + Largest element of DIIS residual : -0.28988398E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.26385999E-07. + Largest element of DIIS residual : -0.16169671E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11357476E-07. + Largest element of DIIS residual : -0.71880392E-08. + Perturbed Lambda equations converged in 24 iterations. + Dominant contributions to perturbed wavefunction: + 48 48 166 165 0.0329115903 ABAB + 48 48 165 166 0.0329115903 ABAB + 45 45 135 132 0.0329115903 ABAB + 45 45 132 135 0.0329115903 ABAB + 40 0 133 0 -0.0317070084 AA + 41 0 132 0 0.0305032547 AA + 46 0 165 0 0.0305032547 AA + 45 45 132 132 0.0283252994 ABAB + 48 48 165 165 0.0283252994 ABAB + 47 0 165 0 -0.0269931763 AA + 43 0 132 0 -0.0269931763 AA + 40 0 134 0 0.0227402764 AA + 15 0 53 0 -0.0225651355 AA + 45 0 135 0 0.0224722630 AA + 48 0 166 0 0.0224722630 AA + 46 46 100 100 0.0220193503 ABAB + 41 41 51 51 0.0220193501 ABAB + 17 0 53 0 0.0219841676 AA + 48 45 166 132 0.0218351676 ABAB + 45 48 132 166 0.0218351676 ABAB + Total CCSD gradient is 0.206975244618243. + First-order density matrix is being calculated (Symmetry block 1, perturbation 7) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.4 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 18, 17) + @FORMDXIJ-I, Using CC response density for pair ( 20, 19) + @FORMDXIJ-I, Using CC response density for pair ( 21, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 7) + 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.0000000002 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 300504.53/ 9474.12 seconds. +--executable xsdcc finished with status 0 in 9474.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.37/ 4.32 seconds. +--executable xanti finished with status 0 in 4.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 65.27/ 3.67 seconds. +--executable xbcktrn finished with status 0 in 3.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y -0.1243008641 + C #2 z 0.0000000000 + C #3 x -0.0041994920 + C #3 z -0.0024245778 + C #4 z 0.0024245778 + O #5 y 0.0890161834 + O #5 z -0.0000000000 + O #6 x 0.0071045692 + O #6 z 0.0041018249 + O #7 z -0.0041018249 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.0621504320 0.0000000000 + C #2 2 0.0000000000 0.0621504320 0.0000000000 + C #3 1 -0.0020997460 0.0000000000 -0.0012122889 + C #3 2 0.0020997460 0.0000000000 -0.0012122889 + C #4 0.0000000000 0.0000000000 0.0024245778 + O #5 1 0.0000000000 0.0445080917 -0.0000000000 + O #5 2 0.0000000000 -0.0445080917 -0.0000000000 + O #6 1 0.0035522846 0.0000000000 0.0020509125 + O #6 2 -0.0035522846 0.0000000000 0.0020509125 + O #7 0.0000000000 0.0000000000 -0.0041018249 + + + Evaluation of 2e integral derivatives required 84.83 seconds. + contribution to Hessian + 0.0000000000 -0.1243008641 0.0000000000 + -0.0041994920 -0.0024245778 0.0024245778 + 0.0890161834 -0.0000000000 0.0071045692 + 0.0041018249 -0.0041018249 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 84.80/ 55.17 seconds. +--executable xvdint finished with status 0 in 55.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1835715 AO integral derivatives were read from file DIIII. + Transformation of first index required 2.1 seconds. + Transformation of remaining indices required 41.2 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3129433 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 3.1 seconds. + Transformation of remaining indices required 45.9 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 5933642 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 8.6 seconds. + Transformation of remaining indices required 36.2 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4013215 AO integral derivatives were read from file DIJKL. + Transformation of first index required 5.5 seconds. + Transformation of remaining indices required 35.0 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 8) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 8) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.5 seconds. + Construction of required 135.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.17109466E-01. + Largest element of DIIS residual : -0.17109466E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.64221067E-02. + Largest element of DIIS residual : -0.83519266E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.70100663E-02. + Largest element of DIIS residual : -0.51149880E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.34938266E-02. + Largest element of DIIS residual : -0.24976558E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.17432445E-02. + Largest element of DIIS residual : -0.74205263E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.73794203E-03. + Largest element of DIIS residual : -0.30761775E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.19174688E-03. + Largest element of DIIS residual : 0.12503533E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.89959723E-04. + Largest element of DIIS residual : 0.87182228E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.77828732E-04. + Largest element of DIIS residual : 0.68754153E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.60399212E-04. + Largest element of DIIS residual : 0.55105442E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.43688583E-04. + Largest element of DIIS residual : 0.31430090E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.28066652E-04. + Largest element of DIIS residual : 0.21731466E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.17726868E-04. + Largest element of DIIS residual : 0.11080260E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.94542398E-05. + Largest element of DIIS residual : 0.51907570E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.46297626E-05. + Largest element of DIIS residual : 0.27939245E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.22701441E-05. + Largest element of DIIS residual : 0.13589369E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.12662407E-05. + Largest element of DIIS residual : 0.95163523E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.80856407E-06. + Largest element of DIIS residual : 0.79735973E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.67488291E-06. + Largest element of DIIS residual : 0.61898535E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.52527236E-06. + Largest element of DIIS residual : 0.48427522E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.40026588E-06. + Largest element of DIIS residual : 0.35781141E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.30065773E-06. + Largest element of DIIS residual : 0.23550031E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.19834798E-06. + Largest element of DIIS residual : 0.13731067E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.11576181E-06. + Largest element of DIIS residual : 0.62118756E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.53741590E-07. + Largest element of DIIS residual : 0.33772715E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.29036334E-07. + Largest element of DIIS residual : 0.18010178E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.15141471E-07. + Largest element of DIIS residual : 0.11820344E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.10084936E-07. + Largest element of DIIS residual : 0.91659896E-08. + Perturbed amplitude equations converged in 28 iterations. + Dominant contributions to perturbed wavefunction: + 21 0 53 0 -0.0613374096 AA + 21 0 54 0 0.0330948957 AA + 45 0 163 0 -0.0219852708 AA + 34 0 102 0 -0.0205541502 AA + 23 0 52 0 0.0205541501 AA + 45 21 132 53 0.0189751309 ABAB + 21 45 53 132 0.0189751309 ABAB + 48 21 165 53 0.0180127229 ABAB + 21 48 53 165 0.0180127229 ABAB + 21 0 57 0 0.0176658686 AA + 22 0 50 0 -0.0175809065 AA + 22 0 51 0 0.0175587100 AA + 34 0 99 0 -0.0163656274 AA + 23 0 50 0 0.0163656274 AA + 45 0 156 0 -0.0159968966 AA + 45 0 137 0 -0.0155332045 AA + 21 0 56 0 -0.0154634981 AA + 22 0 52 0 -0.0143195007 AA + 41 0 137 0 -0.0113367671 AA + 18 0 51 0 -0.0111632915 AA + Total CCSD gradient is -0.000000000067072. + norm of converged amps 0.29994477865404795 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 247418.75 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.17708332E-01. + Largest element of DIIS residual : -0.17708332E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.53430500E-02. + Largest element of DIIS residual : -0.67129046E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.63508065E-02. + Largest element of DIIS residual : -0.46030963E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.32406010E-02. + Largest element of DIIS residual : -0.25147648E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.16290047E-02. + Largest element of DIIS residual : -0.71069281E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.79376691E-03. + Largest element of DIIS residual : -0.33711185E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.18954554E-03. + Largest element of DIIS residual : 0.13346221E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.85339638E-04. + Largest element of DIIS residual : 0.73983274E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.53233166E-04. + Largest element of DIIS residual : 0.36363701E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.22650822E-04. + Largest element of DIIS residual : 0.21684772E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.16470969E-04. + Largest element of DIIS residual : -0.14277410E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.12224861E-04. + Largest element of DIIS residual : 0.10199439E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.82977085E-05. + Largest element of DIIS residual : 0.64140687E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.55143653E-05. + Largest element of DIIS residual : 0.36385852E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.32805481E-05. + Largest element of DIIS residual : 0.24384869E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.19614736E-05. + Largest element of DIIS residual : 0.12342945E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.11377832E-05. + Largest element of DIIS residual : 0.84320485E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.70300748E-06. + Largest element of DIIS residual : 0.57848276E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.47781138E-06. + Largest element of DIIS residual : 0.38526595E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.32984193E-06. + Largest element of DIIS residual : 0.28382600E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.23002144E-06. + Largest element of DIIS residual : 0.18270876E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.15627602E-06. + Largest element of DIIS residual : 0.12631916E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.10581195E-06. + Largest element of DIIS residual : 0.81720683E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.68618821E-07. + Largest element of DIIS residual : 0.43523778E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.37923421E-07. + Largest element of DIIS residual : 0.27875464E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.23273045E-07. + Largest element of DIIS residual : 0.16641089E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.14314940E-07. + Largest element of DIIS residual : 0.10832722E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.90699012E-08. + Largest element of DIIS residual : 0.75645707E-08. + Perturbed Lambda equations converged in 28 iterations. + Dominant contributions to perturbed wavefunction: + 21 0 53 0 -0.0472244387 AA + 21 0 54 0 0.0284296250 AA + 45 21 132 53 0.0247355788 ABAB + 21 45 53 132 0.0247355788 ABAB + 48 21 165 53 0.0237770197 ABAB + 21 48 53 165 0.0237770197 ABAB + 22 0 51 0 0.0221824649 AA + 22 0 50 0 -0.0177288569 AA + 21 0 57 0 0.0159210708 AA + 45 0 163 0 -0.0152440372 AA + 45 45 163 132 -0.0130551223 ABAB + 45 45 132 163 -0.0130551223 ABAB + 22 0 52 0 -0.0127132873 AA + 45 21 132 54 -0.0126815305 ABAB + 21 45 54 132 -0.0126815305 ABAB + 23 21 52 53 0.0120074711 ABAB + 21 23 53 52 0.0120074711 ABAB + 48 21 165 54 -0.0119422360 ABAB + 21 48 54 165 -0.0119422360 ABAB + 34 0 99 0 -0.0117746287 AA + Total CCSD gradient is -0.000000000062109. + First-order density matrix is being calculated (Symmetry block 1, perturbation 8) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 17.9 seconds. + Calculation of the contributions of to dI(a,b)/dx required 78.4 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000039460 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.2843167458 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 258909.79/ 8187.92 seconds. +--executable xsdcc finished with status 0 in 8188.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.80/ 4.06 seconds. +--executable xanti finished with status 0 in 4.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 66.91/ 3.32 seconds. +--executable xbcktrn finished with status 0 in 3.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0054408697 + C #2 y 0.0000000000 + C #2 z -0.0552555526 + C #3 x -0.0003039552 + C #3 z -0.0037061914 + C #4 z -0.0021163286 + O #5 y 0.0000000000 + O #5 z 0.0648753396 + O #6 x 0.0010406337 + O #6 z 0.0004949250 + O #7 z 0.0011486778 + + + FE#1 0.0000000000 0.0000000000 -0.0054408697 + C #2 1 0.0000000000 0.0000000000 -0.0276277763 + C #2 2 0.0000000000 -0.0000000000 -0.0276277763 + C #3 1 -0.0001519776 0.0000000000 -0.0018530957 + C #3 2 0.0001519776 0.0000000000 -0.0018530957 + C #4 0.0000000000 0.0000000000 -0.0021163286 + O #5 1 0.0000000000 0.0000000000 0.0324376698 + O #5 2 0.0000000000 -0.0000000000 0.0324376698 + O #6 1 0.0005203169 0.0000000000 0.0002474625 + O #6 2 -0.0005203169 0.0000000000 0.0002474625 + O #7 0.0000000000 0.0000000000 0.0011486778 + + + Evaluation of 2e integral derivatives required 87.60 seconds. + contribution to Hessian + -0.0054408697 0.0000000000 -0.0552555526 + -0.0003039552 -0.0037061914 -0.0021163286 + 0.0000000000 0.0648753396 0.0010406337 + 0.0004949250 0.0011486778 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 87.57/ 55.31 seconds. +--executable xvdint finished with status 0 in 55.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1978938 AO integral derivatives were read from file DIIII. + Transformation of first index required 2.2 seconds. + Transformation of remaining indices required 43.1 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3371642 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 3.8 seconds. + Transformation of remaining indices required 44.3 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 6362897 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 9.2 seconds. + Transformation of remaining indices required 36.6 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4270969 AO integral derivatives were read from file DIJKL. + Transformation of first index required 5.2 seconds. + Transformation of remaining indices required 35.1 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 9) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 9) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.8 seconds. + Construction of required 132.1 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.10205081E+00. + Largest element of DIIS residual : 0.10205081E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.11545955E+00. + Largest element of DIIS residual : -0.22672210E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.21068184E-01. + Largest element of DIIS residual : 0.21524108E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.12465552E-01. + Largest element of DIIS residual : -0.75926570E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.66614003E-02. + Largest element of DIIS residual : 0.27451953E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.30301559E-02. + Largest element of DIIS residual : 0.24286377E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.97601323E-03. + Largest element of DIIS residual : 0.59176341E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.70128096E-03. + Largest element of DIIS residual : 0.42280415E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.31798689E-03. + Largest element of DIIS residual : 0.23663677E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.18762879E-03. + Largest element of DIIS residual : -0.10096375E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.10677772E-03. + Largest element of DIIS residual : -0.73634464E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.61263300E-04. + Largest element of DIIS residual : -0.47031984E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.38194876E-04. + Largest element of DIIS residual : -0.30824874E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.26047361E-04. + Largest element of DIIS residual : -0.20664549E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.17426070E-04. + Largest element of DIIS residual : -0.13061931E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.10809053E-04. + Largest element of DIIS residual : -0.77070052E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.65612305E-05. + Largest element of DIIS residual : -0.51656549E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.42696203E-05. + Largest element of DIIS residual : -0.27222707E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.22562200E-05. + Largest element of DIIS residual : -0.16530600E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.13820454E-05. + Largest element of DIIS residual : -0.92911264E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.75783229E-06. + Largest element of DIIS residual : -0.49045812E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.41347253E-06. + Largest element of DIIS residual : -0.31994534E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.27054230E-06. + Largest element of DIIS residual : -0.19102524E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.15853126E-06. + Largest element of DIIS residual : -0.12880723E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.10946037E-06. + Largest element of DIIS residual : -0.82919006E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.68216593E-07. + Largest element of DIIS residual : -0.54049106E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.45240776E-07. + Largest element of DIIS residual : -0.35875551E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.29898490E-07. + Largest element of DIIS residual : -0.23041955E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.19004930E-07. + Largest element of DIIS residual : -0.12527921E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10612806E-07. + Largest element of DIIS residual : -0.89551805E-08. + Perturbed amplitude equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 52 0 -0.2250810112 AA + 23 0 50 0 -0.1777230269 AA + 34 0 102 0 0.1731369428 AA + 34 0 99 0 0.1290589055 AA + 44 0 132 0 -0.0895418368 AA + 47 0 165 0 0.0852967054 AA + 43 0 132 0 0.0640567636 AA + 21 0 52 0 -0.0578923493 AA + 19 0 53 0 0.0544525025 AA + 23 0 51 0 0.0525340347 AA + 23 0 58 0 0.0512956519 AA + 32 0 101 0 -0.0489873877 AA + 46 0 165 0 0.0435216593 AA + 21 0 50 0 -0.0412400224 AA + 34 0 104 0 -0.0398685396 AA + 31 0 101 0 0.0387680731 AA + 32 0 102 0 -0.0376525457 AA + 34 0 100 0 -0.0368122287 AA + 19 0 54 0 -0.0342676572 AA + 31 0 102 0 0.0338756555 AA + Total CCSD gradient is 0.126210327648641. + norm of converged amps 0.68478288371426910 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 20 + 1 + @GTSPECIN-I, Orbital 20 is mixed with 2 degenerate partners by the perturbation. + 19 21 + 1 1 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 20 22 + 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 2 2 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 42 is mixed with 3 degenerate partners by the perturbation. + 7 9 10 + 3 3 3 + @GTSPECIN-I, Orbital 43 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 3 3 + @GTSPECIN-I, Orbital 44 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 306919.85 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.54477155E-01. + Largest element of DIIS residual : 0.54477155E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.58957407E-01. + Largest element of DIIS residual : -0.12913291E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.11864167E-01. + Largest element of DIIS residual : 0.12463622E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.61308577E-02. + Largest element of DIIS residual : 0.37140995E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.43145843E-02. + Largest element of DIIS residual : 0.27959702E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.17669043E-02. + Largest element of DIIS residual : -0.10385944E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.87937674E-03. + Largest element of DIIS residual : 0.42694421E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.44153545E-03. + Largest element of DIIS residual : 0.32026902E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.25228904E-03. + Largest element of DIIS residual : -0.21362797E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.17698005E-03. + Largest element of DIIS residual : -0.15241016E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.12700009E-03. + Largest element of DIIS residual : -0.10495115E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.87808077E-04. + Largest element of DIIS residual : -0.63168232E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.53014399E-04. + Largest element of DIIS residual : -0.39484151E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.33599103E-04. + Largest element of DIIS residual : -0.23066043E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.19410309E-04. + Largest element of DIIS residual : -0.11576054E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.98489246E-05. + Largest element of DIIS residual : -0.69652955E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.58676075E-05. + Largest element of DIIS residual : -0.41697870E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.34388085E-05. + Largest element of DIIS residual : -0.27434923E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.22894002E-05. + Largest element of DIIS residual : -0.20133541E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.16663793E-05. + Largest element of DIIS residual : -0.13983727E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.11679103E-05. + Largest element of DIIS residual : -0.10345485E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.87417863E-06. + Largest element of DIIS residual : -0.72105848E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.60345562E-06. + Largest element of DIIS residual : -0.46032234E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.39047043E-06. + Largest element of DIIS residual : -0.29966326E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.25214275E-06. + Largest element of DIIS residual : -0.16571396E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.13749983E-06. + Largest element of DIIS residual : -0.10137106E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.84879722E-07. + Largest element of DIIS residual : -0.63176472E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.51731893E-07. + Largest element of DIIS residual : -0.39536550E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.33188067E-07. + Largest element of DIIS residual : -0.28969726E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.24257656E-07. + Largest element of DIIS residual : -0.20880332E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.17476987E-07. + Largest element of DIIS residual : -0.14619550E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.12422759E-07. + Largest element of DIIS residual : -0.11288980E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.94471575E-08. + Largest element of DIIS residual : -0.74919473E-08. + Perturbed Lambda equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 52 0 -0.1327394263 AA + 34 0 102 0 0.1227600989 AA + 34 0 99 0 0.1088006172 AA + 23 0 50 0 -0.0921641340 AA + 19 0 53 0 0.0445719570 AA + 47 0 165 0 0.0390655505 AA + 44 0 132 0 -0.0366197911 AA + 21 0 52 0 -0.0362429039 AA + 48 0 165 0 0.0344583721 AA + 43 0 132 0 0.0342279343 AA + 21 0 50 0 -0.0333730679 AA + 34 0 104 0 -0.0330220679 AA + 34 0 100 0 -0.0329072471 AA + 23 0 58 0 0.0314683533 AA + 19 0 54 0 -0.0307142020 AA + 48 48 166 165 -0.0303785216 ABAB + 48 48 165 166 -0.0303785216 ABAB + 34 0 101 0 -0.0299313474 AA + 23 23 101 101 0.0279834851 ABAB + 23 0 51 0 0.0258316178 AA + Total CCSD gradient is 0.147735738901913. + First-order density matrix is being calculated (Symmetry block 1, perturbation 9) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 19.4 seconds. + Calculation of the contributions of to dI(a,b)/dx required 77.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 20, 19) + @FORMDXIJ-I, Using CC response density for pair ( 21, 20) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 1) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000512040 + -0.00000001864523 0.00000001455413 -0.00000008045531 0.00000044259009 + -0.00000027843034 0.00000015874048 0.00000016130542 0.00000003860185 + 0.00000013100626 -0.00000006112364 0.00000002802659 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 1.8617011078 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 319890.64/ 10109.16 seconds. +--executable xsdcc finished with status 0 in 10109.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.44/ 4.16 seconds. +--executable xanti finished with status 0 in 4.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 67.66/ 3.44 seconds. +--executable xbcktrn finished with status 0 in 3.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0018023429 + C #2 y -0.0065255980 + C #2 z 0.0018103257 + C #3 x -0.1170586856 + C #3 z -0.0157977343 + C #4 z 0.0065011763 + O #5 y 0.0077290127 + O #5 z 0.0005833592 + O #6 x 0.0881563058 + O #6 z 0.0111077019 + O #7 z -0.0060071718 + + + FE#1 0.0000000000 0.0000000000 0.0018023429 + C #2 1 0.0000000000 -0.0032627990 0.0009051629 + C #2 2 0.0000000000 0.0032627990 0.0009051629 + C #3 1 -0.0585293428 0.0000000000 -0.0078988671 + C #3 2 0.0585293428 0.0000000000 -0.0078988671 + C #4 0.0000000000 0.0000000000 0.0065011763 + O #5 1 0.0000000000 0.0038645063 0.0002916796 + O #5 2 0.0000000000 -0.0038645063 0.0002916796 + O #6 1 0.0440781529 0.0000000000 0.0055538510 + O #6 2 -0.0440781529 0.0000000000 0.0055538510 + O #7 0.0000000000 0.0000000000 -0.0060071718 + + + Evaluation of 2e integral derivatives required 86.81 seconds. + contribution to Hessian + 0.0018023429 -0.0065255980 0.0018103257 + -0.1170586856 -0.0157977343 0.0065011763 + 0.0077290127 0.0005833592 0.0881563058 + 0.0111077019 -0.0060071718 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 86.79/ 55.51 seconds. +--executable xvdint finished with status 0 in 55.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1977397 AO integral derivatives were read from file DIIII. + Transformation of first index required 2.2 seconds. + Transformation of remaining indices required 42.4 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3369751 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 3.3 seconds. + Transformation of remaining indices required 46.1 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 6357695 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 9.1 seconds. + Transformation of remaining indices required 34.9 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 4269838 AO integral derivatives were read from file DIJKL. + Transformation of first index required 5.0 seconds. + Transformation of remaining indices required 34.4 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 10) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 10) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.8 seconds. + Construction of required 129.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.68731254E-01. + Largest element of DIIS residual : 0.68731254E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.69187253E-01. + Largest element of DIIS residual : -0.18884533E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.16101358E-01. + Largest element of DIIS residual : 0.16881097E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.94759921E-02. + Largest element of DIIS residual : -0.52056158E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.54583282E-02. + Largest element of DIIS residual : 0.23627467E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.20304992E-02. + Largest element of DIIS residual : 0.17143755E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.72554062E-03. + Largest element of DIIS residual : 0.37945080E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.42396922E-03. + Largest element of DIIS residual : 0.30678588E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.19057013E-03. + Largest element of DIIS residual : -0.13968002E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.13780056E-03. + Largest element of DIIS residual : -0.95568213E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.84827346E-04. + Largest element of DIIS residual : -0.73750320E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.60955193E-04. + Largest element of DIIS residual : -0.46032338E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.38718710E-04. + Largest element of DIIS residual : -0.28409037E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.24833731E-04. + Largest element of DIIS residual : -0.18601461E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.15177700E-04. + Largest element of DIIS residual : -0.11444963E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.97171891E-05. + Largest element of DIIS residual : -0.58955489E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.50311416E-05. + Largest element of DIIS residual : -0.40333944E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.33345037E-05. + Largest element of DIIS residual : -0.19367833E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.16814702E-05. + Largest element of DIIS residual : -0.11541976E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.96428250E-06. + Largest element of DIIS residual : -0.62427710E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.51417835E-06. + Largest element of DIIS residual : -0.36515102E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.31005183E-06. + Largest element of DIIS residual : -0.23544469E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.19509993E-06. + Largest element of DIIS residual : -0.16595384E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.13856020E-06. + Largest element of DIIS residual : -0.98320228E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.83038953E-07. + Largest element of DIIS residual : -0.73684994E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.61863178E-07. + Largest element of DIIS residual : -0.44988310E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.38066212E-07. + Largest element of DIIS residual : -0.28819547E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.24370908E-07. + Largest element of DIIS residual : -0.16008948E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13365191E-07. + Largest element of DIIS residual : -0.92391960E-08. + Perturbed amplitude equations converged in 29 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 52 0 -0.1639845330 AA + 34 0 102 0 0.1339946141 AA + 23 0 50 0 -0.1255460914 AA + 34 0 99 0 0.0974498483 AA + 44 0 132 0 -0.0558951403 AA + 47 0 165 0 0.0519538338 AA + 21 0 52 0 -0.0439368662 AA + 23 0 58 0 0.0410473845 AA + 44 0 134 0 -0.0402165017 AA + 20 0 53 0 0.0390729577 AA + 19 0 53 0 0.0383437778 AA + 23 0 51 0 0.0352852129 AA + 34 0 104 0 -0.0344499383 AA + 43 0 132 0 0.0297161331 AA + 46 0 165 0 0.0296487816 AA + 32 0 101 0 -0.0282828791 AA + 21 0 50 0 -0.0282263728 AA + 44 0 133 0 0.0272046920 AA + 34 0 100 0 -0.0262082245 AA + 30 0 101 0 0.0256659929 AA + Total CCSD gradient is 0.072867566965285. + norm of converged amps 0.54560265859902335 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 20 22 + 1 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 2 2 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 9 + 2 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 42 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 43 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 3 3 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 307993.13 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.57131832E-01. + Largest element of DIIS residual : 0.57131832E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.39441157E-01. + Largest element of DIIS residual : -0.12310131E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.10487272E-01. + Largest element of DIIS residual : 0.10588348E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.55923193E-02. + Largest element of DIIS residual : 0.34157583E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.36489372E-02. + Largest element of DIIS residual : 0.22385865E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.14287875E-02. + Largest element of DIIS residual : -0.54396862E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.46331058E-03. + Largest element of DIIS residual : 0.27905436E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.23357565E-03. + Largest element of DIIS residual : -0.19043763E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.14667082E-03. + Largest element of DIIS residual : -0.12312726E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.10887005E-03. + Largest element of DIIS residual : -0.94429741E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.79874200E-04. + Largest element of DIIS residual : -0.64513919E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.53060411E-04. + Largest element of DIIS residual : -0.36212117E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.31893516E-04. + Largest element of DIIS residual : -0.24060175E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.19810184E-04. + Largest element of DIIS residual : -0.12084098E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.10527333E-04. + Largest element of DIIS residual : -0.65674660E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.56251248E-05. + Largest element of DIIS residual : -0.44205797E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.36561202E-05. + Largest element of DIIS residual : -0.27360205E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.23317157E-05. + Largest element of DIIS residual : -0.20038459E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.16754905E-05. + Largest element of DIIS residual : -0.14657004E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.12105737E-05. + Largest element of DIIS residual : -0.10198752E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.85693941E-06. + Largest element of DIIS residual : -0.74010931E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.61528531E-06. + Largest element of DIIS residual : -0.40260162E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.34056437E-06. + Largest element of DIIS residual : -0.26334971E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.22375569E-06. + Largest element of DIIS residual : -0.15929298E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.13422913E-06. + Largest element of DIIS residual : -0.90889606E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.77248396E-07. + Largest element of DIIS residual : -0.60282399E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.50759826E-07. + Largest element of DIIS residual : -0.43422908E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.36078051E-07. + Largest element of DIIS residual : -0.29973261E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.25061469E-07. + Largest element of DIIS residual : -0.23399266E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.19395246E-07. + Largest element of DIIS residual : -0.16483472E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.13760600E-07. + Largest element of DIIS residual : -0.11277358E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.94916856E-08. + Largest element of DIIS residual : -0.75061807E-08. + Perturbed Lambda equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 52 0 -0.1021506995 AA + 34 0 102 0 0.0963891315 AA + 34 0 99 0 0.0781535846 AA + 23 0 50 0 -0.0685485079 AA + 21 0 52 0 -0.0333062168 AA + 19 0 53 0 0.0319798349 AA + 20 0 53 0 0.0315440417 AA + 48 0 165 0 0.0301734921 AA + 34 0 104 0 -0.0254922427 AA + 23 0 58 0 0.0245952049 AA + 34 0 100 0 -0.0245262064 AA + 47 0 165 0 0.0244665858 AA + 19 0 54 0 -0.0234244402 AA + 21 0 50 0 -0.0230739627 AA + 30 0 101 0 0.0230355331 AA + 44 0 132 0 -0.0218414593 AA + 44 44 166 165 -0.0215103325 ABAB + 44 44 165 166 -0.0215103325 ABAB + 44 0 134 0 -0.0212987202 AA + 20 0 54 0 -0.0211960725 AA + Total CCSD gradient is 0.085295269600637. + First-order density matrix is being calculated (Symmetry block 1, perturbation 10) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 18.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.7 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 21, 20) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 1) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000295627 + -0.00000001076483 0.00000000937210 -0.00000004645090 0.00000031957050 + -0.00000016075183 0.00000009164886 0.00000011912372 0.00000000019650 + 0.00000009754034 -0.00000003528975 -0.00000009238006 -0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 1.3391279640 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 320358.26/ 10113.19 seconds. +--executable xsdcc finished with status 0 in 10113.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.78/ 4.16 seconds. +--executable xanti finished with status 0 in 4.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 65.71/ 3.23 seconds. +--executable xbcktrn finished with status 0 in 3.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0104847884 + C #2 y -0.0037675554 + C #2 z -0.0020226219 + C #3 x -0.0314546431 + C #3 z -0.0662004183 + C #4 z 0.0065024821 + O #5 y 0.0044623476 + O #5 z 0.0008656023 + O #6 x 0.0090483522 + O #6 z 0.0761710355 + O #7 z -0.0048312914 + + + FE#1 0.0000000000 0.0000000000 -0.0104847884 + C #2 1 0.0000000000 -0.0018837777 -0.0010113109 + C #2 2 0.0000000000 0.0018837777 -0.0010113109 + C #3 1 -0.0157273216 0.0000000000 -0.0331002092 + C #3 2 0.0157273216 0.0000000000 -0.0331002092 + C #4 0.0000000000 0.0000000000 0.0065024821 + O #5 1 0.0000000000 0.0022311738 0.0004328011 + O #5 2 0.0000000000 -0.0022311738 0.0004328011 + O #6 1 0.0045241761 0.0000000000 0.0380855178 + O #6 2 -0.0045241761 0.0000000000 0.0380855178 + O #7 0.0000000000 0.0000000000 -0.0048312914 + + + Evaluation of 2e integral derivatives required 87.46 seconds. + contribution to Hessian + -0.0104847884 -0.0037675554 -0.0020226219 + -0.0314546431 -0.0662004183 0.0065024821 + 0.0044623476 0.0008656023 0.0090483522 + 0.0761710355 -0.0048312914 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 87.43/ 54.79 seconds. +--executable xvdint finished with status 0 in 54.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIII integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1309202 AO integral derivatives were read from file DIIII. + Transformation of first index required 1.6 seconds. + Transformation of remaining indices required 43.1 seconds. + 18212128 MO integral derivatives were written to file DERINT. + Transformation of DIIJJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1887032 AO integral derivatives were read from file DIIJJ. + Transformation of first index required 2.0 seconds. + Transformation of remaining indices required 46.6 seconds. + 30439318 MO integral derivatives were written to file DERINT. + Transformation of DIJIJ integral derivatives. + 1 pass through the AO integral derivative file was needed. + 3508843 AO integral derivatives were read from file DIJIJ. + Transformation of first index required 5.1 seconds. + Transformation of remaining indices required 34.8 seconds. + 60878636 MO integral derivatives were written to file DERINT. + Transformation of DIJKL integral derivatives. + 1 pass through the AO integral derivative file was needed. + 1999591 AO integral derivatives were read from file DIJKL. + Transformation of first index required 2.4 seconds. + Transformation of remaining indices required 34.5 seconds. + 41124996 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 1, perturbation 11) + First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 11) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.8 seconds. + Construction of required 127.1 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.83858868E-01. + Largest element of DIIS residual : 0.83858868E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.94305924E-01. + Largest element of DIIS residual : 0.25719041E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.20505079E-01. + Largest element of DIIS residual : -0.20779227E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.14457880E-01. + Largest element of DIIS residual : 0.69186946E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.74860019E-02. + Largest element of DIIS residual : -0.36724888E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.28304240E-02. + Largest element of DIIS residual : -0.19084109E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.13654796E-02. + Largest element of DIIS residual : 0.61221692E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.67099740E-03. + Largest element of DIIS residual : -0.43617425E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.32498008E-03. + Largest element of DIIS residual : -0.26023684E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.18396516E-03. + Largest element of DIIS residual : -0.12706259E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.11310558E-03. + Largest element of DIIS residual : -0.95499398E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.78448311E-04. + Largest element of DIIS residual : -0.57299678E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.47105986E-04. + Largest element of DIIS residual : -0.37918322E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.32441195E-04. + Largest element of DIIS residual : -0.25646587E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.21423363E-04. + Largest element of DIIS residual : -0.16648966E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.13705326E-04. + Largest element of DIIS residual : -0.92012695E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.79337031E-05. + Largest element of DIIS residual : -0.64448939E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.52852690E-05. + Largest element of DIIS residual : -0.31978970E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.26991350E-05. + Largest element of DIIS residual : -0.18920157E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.15794839E-05. + Largest element of DIIS residual : -0.10197389E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.82624402E-06. + Largest element of DIIS residual : -0.62473732E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.52493051E-06. + Largest element of DIIS residual : -0.39864692E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.33480743E-06. + Largest element of DIIS residual : -0.29459846E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.24465832E-06. + Largest element of DIIS residual : -0.17787314E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.15079353E-06. + Largest element of DIIS residual : -0.13308529E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.11186386E-06. + Largest element of DIIS residual : -0.78421041E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.65342778E-07. + Largest element of DIIS residual : -0.53494214E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.45094973E-07. + Largest element of DIIS residual : -0.34338872E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.28335819E-07. + Largest element of DIIS residual : -0.19368189E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.16291207E-07. + Largest element of DIIS residual : -0.11632882E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.98290908E-08. + Largest element of DIIS residual : -0.79690693E-08. + Perturbed amplitude equations converged in 31 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 102 0 0.2619231845 AA + 23 0 52 0 -0.2319332627 AA + 34 0 99 0 0.2026375731 AA + 23 0 50 0 -0.1745413310 AA + 44 0 132 0 -0.1054930725 AA + 43 0 132 0 -0.0671539334 AA + 19 0 53 0 0.0663291410 AA + 21 0 52 0 -0.0628345018 AA + 34 0 104 0 -0.0616483067 AA + 33 0 102 0 0.0603709419 AA + 34 0 100 0 -0.0585999205 AA + 23 0 58 0 0.0550508606 AA + 23 0 51 0 0.0495229319 AA + 31 0 101 0 0.0446737599 AA + 20 0 53 0 0.0425979766 AA + 19 0 54 0 -0.0421534107 AA + 32 0 102 0 -0.0418320909 AA + 34 34 102 102 -0.0413422542 ABAB + 20 0 52 0 -0.0406890364 AA + 44 0 134 0 0.0402165008 AA + Total CCSD gradient is -0.072867566841042. + norm of converged amps 0.75228977472414127 + special occupied indices: + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 6 + 1 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 5 + 1 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 9 + 1 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 8 + 1 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 14 + 1 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 13 + 1 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 17 + 1 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 16 + 1 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 2 2 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 8 10 + 2 2 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 41 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 3 3 + @GTSPECIN-I, Orbital 42 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 43 is mixed with 3 degenerate partners by the perturbation. + 7 8 10 + 3 3 3 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + Memory requirement in dtrp1rhfd 50661940 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 317069.06 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.66422075E-01. + Largest element of DIIS residual : 0.66422075E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.58276549E-01. + Largest element of DIIS residual : -0.17031896E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.12693577E-01. + Largest element of DIIS residual : 0.13432511E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.85305317E-02. + Largest element of DIIS residual : -0.49552804E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.49079938E-02. + Largest element of DIIS residual : 0.32968284E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.23594065E-02. + Largest element of DIIS residual : -0.12821034E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.10727014E-02. + Largest element of DIIS residual : -0.44390267E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.42501133E-03. + Largest element of DIIS residual : -0.35586771E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.29358472E-03. + Largest element of DIIS residual : -0.24508204E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.20480882E-03. + Largest element of DIIS residual : -0.17195699E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.14527558E-03. + Largest element of DIIS residual : -0.11648286E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.96051601E-04. + Largest element of DIIS residual : -0.65844118E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.56270548E-04. + Largest element of DIIS residual : -0.41753119E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.35365222E-04. + Largest element of DIIS residual : -0.23253106E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.19470318E-04. + Largest element of DIIS residual : -0.11682293E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.10034860E-04. + Largest element of DIIS residual : -0.79025716E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.65457701E-05. + Largest element of DIIS residual : -0.46680820E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.38926823E-05. + Largest element of DIIS residual : -0.32005721E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.26713843E-05. + Largest element of DIIS residual : -0.23021557E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.18954822E-05. + Largest element of DIIS residual : -0.15607297E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.13102516E-05. + Largest element of DIIS residual : -0.10977532E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.92377460E-06. + Largest element of DIIS residual : -0.69466319E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.58276783E-06. + Largest element of DIIS residual : -0.41556379E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.35370014E-06. + Largest element of DIIS residual : -0.26358161E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.22112684E-06. + Largest element of DIIS residual : -0.14589806E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.12187542E-06. + Largest element of DIIS residual : -0.95610286E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.79874349E-07. + Largest element of DIIS residual : -0.65694584E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.54162721E-07. + Largest element of DIIS residual : -0.41764656E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.34911227E-07. + Largest element of DIIS residual : -0.31549006E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.26411463E-07. + Largest element of DIIS residual : -0.22248632E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.18577082E-07. + Largest element of DIIS residual : -0.15266111E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.12930695E-07. + Largest element of DIIS residual : -0.10764637E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.89984183E-08. + Largest element of DIIS residual : -0.68734019E-08. + Perturbed Lambda equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 102 0 0.1631502787 AA + 23 0 52 0 -0.1573887106 AA + 23 0 50 0 -0.1284983529 AA + 34 0 99 0 0.1188932758 AA + 19 0 53 0 0.0545903622 AA + 44 0 132 0 -0.0426343997 AA + 33 0 102 0 0.0425594696 AA + 21 0 52 0 -0.0418226365 AA + 23 0 58 0 0.0408955521 AA + 34 0 104 0 -0.0399985146 AA + 23 0 51 0 0.0387190577 AA + 19 0 54 0 -0.0383114979 AA + 34 0 100 0 -0.0346339414 AA + 34 34 102 101 0.0343589744 ABAB + 34 34 101 102 0.0343589744 ABAB + 20 0 53 0 0.0341583415 AA + 34 0 101 0 -0.0323650620 AA + 45 19 132 53 -0.0310066336 ABAB + 19 45 53 132 -0.0310066336 ABAB + 43 0 132 0 -0.0302569410 AA + Total CCSD gradient is -0.085295269710079. + First-order density matrix is being calculated (Symmetry block 1, perturbation 11) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 18.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 76.8 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 6, 5) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 14, 13) + @FORMDXIJ-I, Using CC response density for pair ( 17, 16) + @FORMDXIJ-I, Using CC response density for pair ( 22, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 8) + @FORMDXIJ-I, Using CC response density for pair ( 10, 9) + dD(ij)/dx contribution from formdxij + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 2.2818444593 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 329778.07/ 10395.94 seconds. +--executable xsdcc finished with status 0 in 10396.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.64/ 4.21 seconds. +--executable xanti finished with status 0 in 4.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 62.21/ 3.07 seconds. +--executable xbcktrn finished with status 0 in 3.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0036815192 + C #2 y 0.0037675555 + C #2 z 0.0005564773 + C #3 x -0.0013272787 + C #3 z 0.0200617631 + C #4 z -0.0579617874 + O #5 y -0.0044623476 + O #5 z 0.0009380050 + O #6 x -0.0070368464 + O #6 z -0.0030478425 + O #7 z 0.0431349037 + + + FE#1 0.0000000000 0.0000000000 -0.0036815192 + C #2 1 0.0000000000 0.0018837777 0.0002782386 + C #2 2 0.0000000000 -0.0018837777 0.0002782386 + C #3 1 -0.0006636393 0.0000000000 0.0100308816 + C #3 2 0.0006636393 0.0000000000 0.0100308816 + C #4 0.0000000000 0.0000000000 -0.0579617874 + O #5 1 0.0000000000 -0.0022311738 0.0004690025 + O #5 2 0.0000000000 0.0022311738 0.0004690025 + O #6 1 -0.0035184232 0.0000000000 -0.0015239212 + O #6 2 0.0035184232 0.0000000000 -0.0015239212 + O #7 0.0000000000 0.0000000000 0.0431349037 + + + Evaluation of 2e integral derivatives required 86.87 seconds. + contribution to Hessian + -0.0036815192 0.0037675555 0.0005564773 + -0.0013272787 0.0200617631 -0.0579617874 + -0.0044623476 0.0009380050 -0.0070368464 + -0.0030478425 0.0431349037 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 86.85/ 55.00 seconds. +--executable xvdint finished with status 0 in 55.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 5027978 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 5.2 seconds. + Transformation of remaining indices required 86.1 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3546812 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.4 seconds. + Transformation of remaining indices required 40.0 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6901649 AO integral derivatives were read from file DIJIK. + Transformation of first index required 8.5 seconds. + Transformation of remaining indices required 56.2 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 128.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.54202602E-01. + Largest element of DIIS residual : 0.54202602E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.52940174E-01. + Largest element of DIIS residual : 0.21566402E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.17871249E-01. + Largest element of DIIS residual : 0.17039913E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.88885911E-02. + Largest element of DIIS residual : 0.41992392E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.59620051E-02. + Largest element of DIIS residual : 0.28598224E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.13839797E-02. + Largest element of DIIS residual : 0.95541444E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.90650597E-03. + Largest element of DIIS residual : 0.78763050E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.58515288E-03. + Largest element of DIIS residual : 0.43785362E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.40243263E-03. + Largest element of DIIS residual : 0.30805942E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.26001630E-03. + Largest element of DIIS residual : 0.21227320E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.17850480E-03. + Largest element of DIIS residual : 0.10376831E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.93918354E-04. + Largest element of DIIS residual : 0.68125348E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.55545534E-04. + Largest element of DIIS residual : 0.33967887E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.30843699E-04. + Largest element of DIIS residual : 0.19007507E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.15457017E-04. + Largest element of DIIS residual : 0.11059486E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.90182084E-05. + Largest element of DIIS residual : 0.80353194E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.67542612E-05. + Largest element of DIIS residual : 0.48695608E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.39385647E-05. + Largest element of DIIS residual : 0.36384118E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.31108814E-05. + Largest element of DIIS residual : 0.23095976E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.19390163E-05. + Largest element of DIIS residual : 0.15992787E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.13667250E-05. + Largest element of DIIS residual : 0.79017682E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.67823181E-06. + Largest element of DIIS residual : 0.33638420E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.27719502E-06. + Largest element of DIIS residual : 0.19445730E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.16187129E-06. + Largest element of DIIS residual : 0.93203128E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.76431871E-07. + Largest element of DIIS residual : 0.53305138E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.43627243E-07. + Largest element of DIIS residual : 0.39567564E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.33332047E-07. + Largest element of DIIS residual : 0.31539251E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.26773274E-07. + Largest element of DIIS residual : 0.20885025E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.17593959E-07. + Largest element of DIIS residual : 0.11318701E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.96495587E-08. + Largest element of DIIS residual : 0.70224801E-08. + Perturbed amplitude equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 102 0 0.2208889438 AA + 34 0 52 0 0.2208889437 AA + 34 0 50 0 0.1699213941 AA + 23 0 99 0 0.1699213940 AA + 48 0 151 0 -0.0979186269 AA + 48 0 149 0 -0.0910641172 AA + 48 0 138 0 -0.0812418775 AA + 48 0 164 0 -0.0540750849 AA + 23 0 104 0 -0.0517876274 AA + 34 0 58 0 -0.0517876274 AA + 21 0 102 0 0.0487161882 AA + 33 0 52 0 0.0487161882 AA + 48 48 165 151 -0.0487021309 ABAB + 48 48 151 165 -0.0487021309 ABAB + 48 48 165 149 -0.0472288942 ABAB + 48 48 149 165 -0.0472288942 ABAB + 34 0 51 0 -0.0448225233 AA + 23 0 100 0 -0.0448225232 AA + 46 0 151 0 -0.0441453198 AA + 48 0 137 0 -0.0432418250 AA + norm of converged amps 0.65620454658373528 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 5 6 + 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 28 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 29 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 20 + 1 + @GTSPECIN-I, Orbital 32 is mixed with 1 degenerate partners by the perturbation. + 20 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 21 22 + 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 45 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 46 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 47 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 3 3 + @GTSPECIN-I, Orbital 48 is mixed with 1 degenerate partners by the perturbation. + 11 + 3 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 405990.04 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.57475918E-01. + Largest element of DIIS residual : 0.57475918E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.46746837E-01. + Largest element of DIIS residual : 0.13966042E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.11917367E-01. + Largest element of DIIS residual : 0.12829957E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.59226464E-02. + Largest element of DIIS residual : 0.33577705E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.42047243E-02. + Largest element of DIIS residual : 0.27403124E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.15436517E-02. + Largest element of DIIS residual : 0.10287512E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.96321605E-03. + Largest element of DIIS residual : 0.81374792E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.63623565E-03. + Largest element of DIIS residual : 0.52415163E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.44472021E-03. + Largest element of DIIS residual : 0.32864055E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.28480700E-03. + Largest element of DIIS residual : 0.22254544E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.18252038E-03. + Largest element of DIIS residual : 0.10869403E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.97367346E-04. + Largest element of DIIS residual : 0.63410454E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.51713471E-04. + Largest element of DIIS residual : 0.32285711E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.28133640E-04. + Largest element of DIIS residual : 0.16127889E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.13834959E-04. + Largest element of DIIS residual : 0.96775204E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.77729382E-05. + Largest element of DIIS residual : 0.67690843E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.58018893E-05. + Largest element of DIIS residual : 0.45665550E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.37518111E-05. + Largest element of DIIS residual : 0.34889933E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.29578900E-05. + Largest element of DIIS residual : 0.24247558E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.20553638E-05. + Largest element of DIIS residual : 0.16883826E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.14215071E-05. + Largest element of DIIS residual : 0.10345508E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.88036935E-06. + Largest element of DIIS residual : 0.50487144E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.41874167E-06. + Largest element of DIIS residual : 0.29330017E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.24252848E-06. + Largest element of DIIS residual : 0.15529704E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.12991007E-06. + Largest element of DIIS residual : 0.95427517E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.79257589E-07. + Largest element of DIIS residual : 0.70288128E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.58988463E-07. + Largest element of DIIS residual : 0.55507321E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.47060993E-07. + Largest element of DIIS residual : 0.42848222E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.35860528E-07. + Largest element of DIIS residual : 0.31443473E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.26572300E-07. + Largest element of DIIS residual : 0.21587671E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.18015987E-07. + Largest element of DIIS residual : 0.13951876E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : 0.11611174E-07. + Largest element of DIIS residual : 0.64698621E-08. + Perturbed Lambda equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 102 0 0.1318290408 AA + 34 0 52 0 0.1318290408 AA + 34 0 50 0 0.1120010649 AA + 23 0 99 0 0.1120010649 AA + 48 48 165 151 -0.0748060828 ABAB + 48 48 151 165 -0.0748060828 ABAB + 48 48 165 149 -0.0724112283 ABAB + 48 48 149 165 -0.0724112283 ABAB + 48 48 165 138 -0.0642486298 ABAB + 48 48 138 165 -0.0642486298 ABAB + 48 0 151 0 -0.0547866248 AA + 48 0 149 0 -0.0526267471 AA + 48 45 149 132 -0.0471165426 ABAB + 45 48 132 149 -0.0471165426 ABAB + 48 45 151 132 -0.0467687620 ABAB + 45 48 132 151 -0.0467687620 ABAB + 48 48 165 164 -0.0452138597 ABAB + 48 48 164 165 -0.0452138597 ABAB + 21 0 102 0 0.0404755124 AA + 33 0 52 0 0.0404755124 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 2) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.3 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.4 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 4, 11) + @FORMDXIJ-I, Using CC response density for pair ( 5, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 6, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 20) + @FORMDXIJ-I, Using CC response density for pair ( 9, 20) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + @FORMDXIJ-I, Using CC response density for pair ( 3, 11) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000193969 0.00000008046242 -0.00000008830476 -0.00000005368221 + -0.00000000000000 -0.00000011925879 0.00000013709575 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000008764 + -0.00000170168534 0.00000290251439 0.00000202813792 0.00000000000000 + 0.00000723489874 -0.00000499582534 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000033401019 0.00000443468378 + 0.00000411873682 -0.00002240337798 0.00002929630273 -0.00001133148257 + -0.00001120339389 0.00000000000000 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0.01139438725093 0.00050568191416 0.00078118331331 + 0.00231987168430 0.00266294393076 -0.00113580282653 0.00935739868923 + 0.00340823426735 0.00231987168700 0.00682547928382 -0.00000463557814 + -0.00000043326654 -0.00010592947446 -0.00029693939653 0.00075600076006 + 0.00445748130420 0.00155452687810 0.00182706099599 0.00050568191416 + 0.00266294393076 0.00340823426735 -0.00001875309787 -0.00001112756685 + 0.00009636487232 0.00063141816503 -0.00037075993890 -0.00218293759659 + 0.00050568191606 0.00063057053569 0.00078118331331 -0.00113580282653 + 0.00231987168700 -0.00006903571619 -0.00002022026343 0.00019405396749 + 0.00100105684323 0.00055512077585 -0.00046328757610 0.00340823428814 + 0.01139438725093 0.00231987168430 0.00935739868923 0.00682547928382 + oo -1.8312924262544300E-003 + oo 1.5518568546122711E-002 + oo -1.1097832991899535E-002 + oo -4.7475815039855762E-003 + oo -1.4373903078587888E-003 + oo -7.4149585818365071E-003 + oo 6.8824390298358913E-003 + oo 4.6889534240856694E-003 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 1.8167976360 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 418926.47/ 13188.43 seconds. +--executable xsdcc finished with status 0 in 13188.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.23/ 3.75 seconds. +--executable xanti finished with status 0 in 3.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 46.21/ 2.20 seconds. +--executable xbcktrn finished with status 0 in 2.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 -0.0483908077 0.0000000000 0.0000000000 + C #2 1 0.0470793130 0.0000000000 0.0000000000 + C #2 2 0.0470793130 0.0000000000 0.0000000000 + C #3 1 0.0064163022 0.0000000000 -0.0063164722 + C #3 2 0.0064163022 0.0000000000 0.0063164722 + C #4 0.0173567529 0.0000000000 0.0000000000 + O #5 1 -0.0317881702 0.0000000000 0.0000000000 + O #5 2 -0.0317881702 0.0000000000 0.0000000000 + O #6 1 -0.0060108344 0.0000000000 -0.0032629920 + O #6 2 -0.0060108344 0.0000000000 0.0032629920 + O #7 -0.0003591665 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 88.97 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0483908077 + 0.0941586260 0.0128326044 -0.0126329443 + 0.0173567529 -0.0635763404 -0.0120216688 + -0.0065259840 -0.0003591665 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 88.95/ 56.31 seconds. +--executable xvdint finished with status 0 in 56.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 6577606 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 6.6 seconds. + Transformation of remaining indices required 76.4 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3460005 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.0 seconds. + Transformation of remaining indices required 39.7 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6719218 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.9 seconds. + Transformation of remaining indices required 57.2 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 132.2 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.23771917E+00. + Largest element of DIIS residual : 0.23771917E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.17150596E+00. + Largest element of DIIS residual : -0.45952549E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.38577788E-01. + Largest element of DIIS residual : -0.38522031E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.25331590E-01. + Largest element of DIIS residual : -0.96528443E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.92708606E-02. + Largest element of DIIS residual : -0.62714810E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.51664337E-02. + Largest element of DIIS residual : -0.37663230E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.31433071E-02. + Largest element of DIIS residual : -0.26498261E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.21801273E-02. + Largest element of DIIS residual : -0.16754578E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.14268467E-02. + Largest element of DIIS residual : -0.10359365E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.86959393E-03. + Largest element of DIIS residual : -0.59477699E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.50251278E-03. + Largest element of DIIS residual : -0.29062562E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.24888911E-03. + Largest element of DIIS residual : -0.14182955E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.11730334E-03. + Largest element of DIIS residual : -0.78216133E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.66304675E-04. + Largest element of DIIS residual : -0.35469073E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.29434292E-04. + Largest element of DIIS residual : -0.22364111E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.18175300E-04. + Largest element of DIIS residual : -0.18194200E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.15393435E-04. + Largest element of DIIS residual : -0.12207730E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.10212356E-04. + Largest element of DIIS residual : -0.90668328E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.76398058E-05. + Largest element of DIIS residual : -0.63277949E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.54176210E-05. + Largest element of DIIS residual : -0.41874489E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.35011316E-05. + Largest element of DIIS residual : -0.20783236E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.17833182E-05. + Largest element of DIIS residual : -0.11279314E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.92384665E-06. + Largest element of DIIS residual : -0.72741590E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.59979450E-06. + Largest element of DIIS residual : -0.34433254E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.29605730E-06. + Largest element of DIIS residual : -0.24813388E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.20515005E-06. + Largest element of DIIS residual : -0.16301936E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.14001039E-06. + Largest element of DIIS residual : -0.11802905E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.99165642E-07. + Largest element of DIIS residual : -0.91530451E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.76624424E-07. + Largest element of DIIS residual : -0.61470716E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.51803874E-07. + Largest element of DIIS residual : -0.27869272E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.22679645E-07. + Largest element of DIIS residual : -0.17966435E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.15045955E-07. + Largest element of DIIS residual : -0.12065769E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.99129406E-08. + Largest element of DIIS residual : -0.58468914E-08. + Perturbed amplitude equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 102 0 -0.4583614703 AA + 34 0 52 0 -0.4552064974 AA + 34 0 50 0 -0.3493228449 AA + 23 0 99 0 -0.3421237065 AA + 34 0 53 0 -0.1312053636 AA + 23 0 104 0 0.1070892952 AA + 34 0 51 0 0.0977193401 AA + 34 0 58 0 0.0976944041 AA + 33 0 52 0 -0.0910961716 AA + 23 0 100 0 0.0906197822 AA + 44 0 165 0 0.0886363459 AA + 21 0 102 0 -0.0848596410 AA + 30 0 53 0 -0.0739100251 AA + 32 0 52 0 -0.0717301915 AA + 34 0 55 0 0.0709733281 AA + 20 0 101 0 0.0699349676 AA + 23 23 101 52 0.0699140953 ABAB + 23 23 52 101 0.0699140953 ABAB + 47 0 132 0 -0.0679495447 AA + 23 0 103 0 0.0669179408 AA + norm of converged amps 0.96400466490915582 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 2 2 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 20 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 21 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 5 6 + 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 28 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 29 is mixed with 3 degenerate partners by the perturbation. + 16 17 18 + 1 1 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 18 19 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 3 degenerate partners by the perturbation. + 19 20 21 + 1 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 20 21 22 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 42 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 43 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 44 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 45 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 46 is mixed with 4 degenerate partners by the perturbation. + 7 8 9 10 + 3 3 3 3 + @GTSPECIN-I, Orbital 47 is mixed with 4 degenerate partners by the perturbation. + 7 8 9 10 + 3 3 3 3 + @GTSPECIN-I, Orbital 48 is mixed with 1 degenerate partners by the perturbation. + 11 + 3 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 494041.69 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.19894997E+00. + Largest element of DIIS residual : 0.19894997E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.16196105E+00. + Largest element of DIIS residual : -0.34777849E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.27649006E-01. + Largest element of DIIS residual : -0.27659442E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.18626150E-01. + Largest element of DIIS residual : -0.94159139E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.87064084E-02. + Largest element of DIIS residual : -0.44821005E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.37348454E-02. + Largest element of DIIS residual : -0.25790024E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.21450603E-02. + Largest element of DIIS residual : -0.18167865E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.14843549E-02. + Largest element of DIIS residual : -0.12019696E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.10350754E-02. + Largest element of DIIS residual : -0.76384959E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.63347605E-03. + Largest element of DIIS residual : -0.46961872E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.40161011E-03. + Largest element of DIIS residual : -0.25557401E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.21457615E-03. + Largest element of DIIS residual : -0.13781342E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.11350950E-03. + Largest element of DIIS residual : -0.79345092E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.66912340E-04. + Largest element of DIIS residual : -0.39149123E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.31518727E-04. + Largest element of DIIS residual : -0.24551094E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.20329356E-04. + Largest element of DIIS residual : -0.17600028E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.14726086E-04. + Largest element of DIIS residual : -0.11673706E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.97453987E-05. + Largest element of DIIS residual : -0.88291790E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.74907855E-05. + Largest element of DIIS residual : -0.63255146E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.53406790E-05. + Largest element of DIIS residual : -0.45039771E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.37792715E-05. + Largest element of DIIS residual : -0.25096165E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.21284949E-05. + Largest element of DIIS residual : -0.13731258E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.11297490E-05. + Largest element of DIIS residual : -0.83455496E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.68844805E-06. + Largest element of DIIS residual : -0.47344220E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.39613696E-06. + Largest element of DIIS residual : -0.30392701E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.25042589E-06. + Largest element of DIIS residual : -0.21743941E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.18492868E-06. + Largest element of DIIS residual : -0.16560126E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.13928960E-06. + Largest element of DIIS residual : -0.12731785E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.10737395E-06. + Largest element of DIIS residual : -0.97698316E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.82423152E-07. + Largest element of DIIS residual : -0.64204265E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.53220265E-07. + Largest element of DIIS residual : -0.41006858E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.34331163E-07. + Largest element of DIIS residual : -0.24291550E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.20002127E-07. + Largest element of DIIS residual : -0.12204724E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 34 iterations: + Largest element of residual vector : -0.10176198E-07. + Largest element of DIIS residual : -0.83914872E-08. + Perturbed Lambda equations converged in 34 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 52 0 -0.3019037652 AA + 23 0 102 0 -0.3008712503 AA + 34 0 50 0 -0.2311109291 AA + 23 0 99 0 -0.2237794644 AA + 23 23 101 52 0.0803065752 ABAB + 23 23 52 101 0.0803065752 ABAB + 23 0 104 0 0.0760784904 AA + 33 0 52 0 -0.0720688006 AA + 34 0 53 0 -0.0713050523 AA + 34 0 51 0 0.0681472022 AA + 23 0 103 0 0.0681269637 AA + 23 0 101 0 -0.0680913892 AA + 23 0 100 0 0.0664337223 AA + 34 0 58 0 0.0663026440 AA + 30 0 53 0 -0.0638002872 AA + 21 0 102 0 -0.0637614820 AA + 30 0 54 0 0.0590531758 AA + 34 0 55 0 0.0586040735 AA + 48 23 165 101 0.0529671130 ABAB + 23 48 101 165 0.0529671130 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 3) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 4, 11) + @FORMDXIJ-I, Using CC response density for pair ( 5, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 6, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 7, 18) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 20) + @FORMDXIJ-I, Using CC response density for pair ( 8, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 20) + @FORMDXIJ-I, Using CC response density for pair ( 9, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 20) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 9) + @FORMDXIJ-I, Using CC response density for pair ( 1, 10) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + @FORMDXIJ-I, Using CC response density for pair ( 3, 11) 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -4.2781910488 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 507352.36/ 15948.59 seconds. +--executable xsdcc finished with status 0 in 15948.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.84/ 3.65 seconds. +--executable xanti finished with status 0 in 3.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 41.06/ 1.97 seconds. +--executable xbcktrn finished with status 0 in 2.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 -0.1239601363 0.0000000000 0.0000000000 + C #2 1 -0.0007300921 0.0000000000 0.0000000000 + C #2 2 -0.0007300921 0.0000000000 0.0000000000 + C #3 1 0.1012190745 0.0000000000 0.0382200659 + C #3 2 0.1012190745 0.0000000000 -0.0382200659 + C #4 -0.0148318593 0.0000000000 0.0000000000 + O #5 1 -0.0008814023 0.0000000000 0.0000000000 + O #5 2 -0.0008814023 0.0000000000 0.0000000000 + O #6 1 -0.0293225355 0.0000000000 0.0053166365 + O #6 2 -0.0293225355 0.0000000000 -0.0053166365 + O #7 -0.0017780937 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.93 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.1239601363 + -0.0014601842 0.2024381491 0.0764401317 + -0.0148318593 -0.0017628046 -0.0586450710 + 0.0106332729 -0.0017780937 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 90.91/ 55.93 seconds. +--executable xvdint finished with status 0 in 56.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 6591342 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 6.5 seconds. + Transformation of remaining indices required 75.1 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3465989 AO integral derivatives were read from file DIIJK. + Transformation of first index required 2.9 seconds. + Transformation of remaining indices required 40.8 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6739664 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.8 seconds. + Transformation of remaining indices required 57.0 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 126.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.83724852E-01. + Largest element of DIIS residual : 0.83724852E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.82627001E-01. + Largest element of DIIS residual : -0.29445971E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.22013444E-01. + Largest element of DIIS residual : -0.21242049E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.12590747E-01. + Largest element of DIIS residual : -0.70569377E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.76969268E-02. + Largest element of DIIS residual : -0.44112787E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.32558922E-02. + Largest element of DIIS residual : 0.17772852E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.10554089E-02. + Largest element of DIIS residual : -0.87997461E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.75147040E-03. + Largest element of DIIS residual : -0.62443069E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.53136782E-03. + Largest element of DIIS residual : -0.44409173E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.36633394E-03. + Largest element of DIIS residual : -0.29144211E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.24598275E-03. + Largest element of DIIS residual : -0.18065892E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.15120250E-03. + Largest element of DIIS residual : -0.10034248E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.82658231E-04. + Largest element of DIIS residual : -0.48534091E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.40848755E-04. + Largest element of DIIS residual : -0.23771258E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.19979196E-04. + Largest element of DIIS residual : -0.12185516E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.10089085E-04. + Largest element of DIIS residual : -0.88500412E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.76318864E-05. + Largest element of DIIS residual : -0.50126693E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.41975552E-05. + Largest element of DIIS residual : -0.41203916E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.34688363E-05. + Largest element of DIIS residual : -0.28379300E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.24177606E-05. + Largest element of DIIS residual : -0.20115894E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.16613776E-05. + Largest element of DIIS residual : -0.10113104E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.86688413E-06. + Largest element of DIIS residual : -0.54633457E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.44709861E-06. + Largest element of DIIS residual : -0.31739139E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.26418753E-06. + Largest element of DIIS residual : -0.14552372E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.12475790E-06. + Largest element of DIIS residual : -0.89711257E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.73371645E-07. + Largest element of DIIS residual : -0.56136007E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.48554550E-07. + Largest element of DIIS residual : -0.43989981E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.36466903E-07. + Largest element of DIIS residual : -0.30746685E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.25873061E-07. + Largest element of DIIS residual : -0.23390289E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.19544201E-07. + Largest element of DIIS residual : -0.14823941E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.12211321E-07. + Largest element of DIIS residual : -0.94609365E-08. + Perturbed amplitude equations converged in 31 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 52 0 -0.1759427162 AA + 23 0 102 0 -0.1704781493 AA + 23 0 99 0 -0.1453746807 AA + 34 0 50 0 -0.1329054129 AA + 44 0 165 0 0.1084543140 AA + 43 0 165 0 -0.1013645725 AA + 34 0 53 0 -0.0752837706 AA + 23 23 122 52 0.0492597967 ABAB + 23 23 52 122 0.0492597967 ABAB + 23 0 100 0 0.0478588176 AA + 23 23 118 52 0.0439934583 ABAB + 23 23 52 118 0.0439934583 ABAB + 34 0 58 0 0.0421402581 AA + 23 23 105 52 0.0400805623 ABAB + 23 23 52 105 0.0400805623 ABAB + 32 0 52 0 -0.0387283932 AA + 34 0 54 0 0.0385166602 AA + 30 0 53 0 -0.0379417776 AA + 20 0 101 0 0.0379394493 AA + 48 0 134 0 -0.0377059720 AA + norm of converged amps 0.87044632631160246 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 21 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 5 6 + 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 28 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 29 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 20 21 22 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 42 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 45 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 46 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 47 is mixed with 4 degenerate partners by the perturbation. + 7 8 9 10 + 3 3 3 3 + @GTSPECIN-I, Orbital 48 is mixed with 1 degenerate partners by the perturbation. + 11 + 3 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 450932.52 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.81235067E-01. + Largest element of DIIS residual : 0.81235067E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.66802059E-01. + Largest element of DIIS residual : -0.24879614E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.18881848E-01. + Largest element of DIIS residual : -0.17528753E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.10789184E-01. + Largest element of DIIS residual : -0.71693271E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.67389962E-02. + Largest element of DIIS residual : -0.45275507E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.30506456E-02. + Largest element of DIIS residual : 0.18109106E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.87565445E-03. + Largest element of DIIS residual : 0.51405272E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.64716730E-03. + Largest element of DIIS residual : 0.47771820E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.24844797E-03. + Largest element of DIIS residual : -0.16506639E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.17642051E-03. + Largest element of DIIS residual : -0.11479070E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.98478614E-04. + Largest element of DIIS residual : -0.83187692E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.68666382E-04. + Largest element of DIIS residual : -0.55683684E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.45780490E-04. + Largest element of DIIS residual : -0.34711981E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.29121317E-04. + Largest element of DIIS residual : -0.20264364E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.16652320E-04. + Largest element of DIIS residual : -0.10894800E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.91186472E-05. + Largest element of DIIS residual : -0.69283919E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.58890068E-05. + Largest element of DIIS residual : -0.37714177E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.31520825E-05. + Largest element of DIIS residual : -0.26796719E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.22785755E-05. + Largest element of DIIS residual : -0.17512721E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.14714133E-05. + Largest element of DIIS residual : -0.12242926E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.10170651E-05. + Largest element of DIIS residual : -0.80152919E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.67593498E-06. + Largest element of DIIS residual : -0.48858145E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.40252991E-06. + Largest element of DIIS residual : -0.31001789E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.25927886E-06. + Largest element of DIIS residual : -0.18546012E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.15588175E-06. + Largest element of DIIS residual : -0.10950039E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.91235116E-07. + Largest element of DIIS residual : -0.71040068E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.60852719E-07. + Largest element of DIIS residual : -0.48618403E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.40403989E-07. + Largest element of DIIS residual : -0.32849563E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.27675732E-07. + Largest element of DIIS residual : -0.24134860E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.20187243E-07. + Largest element of DIIS residual : -0.16942194E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.14057023E-07. + Largest element of DIIS residual : -0.11578888E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.97288988E-08. + Largest element of DIIS residual : -0.71909558E-08. + Perturbed Lambda equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 102 0 -0.1214061273 AA + 34 0 52 0 -0.1196177478 AA + 23 0 99 0 -0.0990730134 AA + 34 0 50 0 -0.0863745482 AA + 23 23 122 52 0.0654436952 ABAB + 23 23 52 122 0.0654436952 ABAB + 23 23 118 52 0.0585605051 ABAB + 23 23 52 118 0.0585605051 ABAB + 23 23 105 52 0.0537517104 ABAB + 23 23 52 105 0.0537517104 ABAB + 43 0 165 0 -0.0495415097 AA + 44 0 165 0 0.0493527317 AA + 48 23 165 122 0.0466846879 ABAB + 23 48 122 165 0.0466846879 ABAB + 23 23 119 52 0.0465811139 ABAB + 23 23 52 119 0.0465811139 ABAB + 23 23 131 52 0.0448953639 ABAB + 23 23 52 131 0.0448953639 ABAB + 23 0 101 0 -0.0438434375 AA + 23 23 122 50 0.0424213957 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 4) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.3 seconds. + Calculation of the contributions of to dI(a,b)/dx required 76.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 4, 11) + @FORMDXIJ-I, Using CC response density for pair ( 5, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 6, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 20) + @FORMDXIJ-I, Using CC response density for pair ( 8, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 20) + @FORMDXIJ-I, Using CC response density for pair ( 9, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 20) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + @FORMDXIJ-I, Using CC response density for pair ( 3, 11) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000002351375 -0.00000057489380 -0.00000018507936 -0.00000008689569 + 0.00000001824983 -0.00000020488000 -0.00000003913608 0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000053509014 + 0.00001805141292 0.00000820456564 0.00000561155900 0.00000064402740 + 0.00000871678848 0.00000925893691 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000296317301 -0.00002341406721 + 0.00003119840533 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -1.6424064691 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 463776.01/ 14585.44 seconds. +--executable xsdcc finished with status 0 in 14585.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.74/ 3.73 seconds. +--executable xanti finished with status 0 in 3.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 41.39/ 1.94 seconds. +--executable xbcktrn finished with status 0 in 1.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 -0.0418785744 0.0000000000 0.0000000000 + C #2 1 -0.0096058759 0.0000000000 0.0000000000 + C #2 2 -0.0096058759 0.0000000000 0.0000000000 + C #3 1 0.0361780885 0.0000000000 0.0803368080 + C #3 2 0.0361780885 0.0000000000 -0.0803368080 + C #4 -0.0166234286 0.0000000000 0.0000000000 + O #5 1 0.0007000947 0.0000000000 0.0000000000 + O #5 2 0.0007000947 0.0000000000 0.0000000000 + O #6 1 0.0020131271 0.0000000000 -0.0355510873 + O #6 2 0.0020131271 0.0000000000 0.0355510873 + O #7 -0.0000688659 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 86.94 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0418785744 + -0.0192117518 0.0723561770 0.1606736160 + -0.0166234286 0.0014001895 0.0040262542 + -0.0711021745 -0.0000688659 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 86.90/ 55.80 seconds. +--executable xvdint finished with status 0 in 55.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3698887 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 4.3 seconds. + Transformation of remaining indices required 76.6 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 1903303 AO integral derivatives were read from file DIIJK. + Transformation of first index required 2.0 seconds. + Transformation of remaining indices required 39.6 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3693834 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.9 seconds. + Transformation of remaining indices required 56.2 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 5) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 5) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.6 seconds. + Construction of required 129.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.62130574E-01. + Largest element of DIIS residual : 0.62130574E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.37979646E-01. + Largest element of DIIS residual : -0.12420803E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.11802800E-01. + Largest element of DIIS residual : -0.10870715E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.70604724E-02. + Largest element of DIIS residual : -0.43288062E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.40540728E-02. + Largest element of DIIS residual : -0.22543455E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.17260816E-02. + Largest element of DIIS residual : -0.55835343E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.44863558E-03. + Largest element of DIIS residual : -0.37803991E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.30339363E-03. + Largest element of DIIS residual : -0.25860054E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.20962391E-03. + Largest element of DIIS residual : -0.16554439E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.14300478E-03. + Largest element of DIIS residual : -0.11116127E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.92192694E-04. + Largest element of DIIS residual : -0.65007345E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.56806465E-04. + Largest element of DIIS residual : -0.38980374E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.33193479E-04. + Largest element of DIIS residual : -0.19826290E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.16608286E-04. + Largest element of DIIS residual : -0.10496648E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.89675646E-05. + Largest element of DIIS residual : -0.63400146E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.50146839E-05. + Largest element of DIIS residual : -0.40135687E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.33312892E-05. + Largest element of DIIS residual : -0.22694302E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.18738203E-05. + Largest element of DIIS residual : -0.17803355E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.14892506E-05. + Largest element of DIIS residual : -0.11529592E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.10016527E-05. + Largest element of DIIS residual : -0.80140533E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.67411092E-06. + Largest element of DIIS residual : -0.47013774E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.40588657E-06. + Largest element of DIIS residual : -0.26356014E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.21584119E-06. + Largest element of DIIS residual : -0.14729852E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11794615E-06. + Largest element of DIIS residual : -0.70209770E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.56891723E-07. + Largest element of DIIS residual : -0.44639412E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.35435460E-07. + Largest element of DIIS residual : -0.25859682E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.21555387E-07. + Largest element of DIIS residual : -0.19418233E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.16258704E-07. + Largest element of DIIS residual : -0.13752865E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.11748593E-07. + Largest element of DIIS residual : -0.10750708E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.91433325E-08. + Largest element of DIIS residual : -0.73997710E-08. + Perturbed amplitude equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 52 0 -0.0799648477 AA + 23 0 102 0 -0.0768098800 AA + 33 0 53 0 -0.0726898236 AA + 23 0 99 0 -0.0559623823 AA + 34 0 50 0 -0.0487632466 AA + 33 0 54 0 0.0439872611 AA + 34 34 102 85 -0.0426020393 ABAB + 34 34 85 102 -0.0426020393 ABAB + 22 0 102 0 -0.0425584393 AA + 34 34 102 59 -0.0399010607 ABAB + 34 34 59 102 -0.0399010607 ABAB + 34 34 102 76 -0.0390467460 ABAB + 34 34 76 102 -0.0390467460 ABAB + 34 34 102 97 -0.0335716865 ABAB + 34 34 97 102 -0.0335716865 ABAB + 33 0 52 0 -0.0328381467 AA + 34 34 102 77 -0.0312460475 ABAB + 34 34 77 102 -0.0312460475 ABAB + 34 34 102 79 -0.0302044050 ABAB + 34 34 79 102 -0.0302044050 ABAB + norm of converged amps 0.57433635613580758 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 2 2 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 2 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 5 6 + 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 28 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 29 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 20 + 1 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 45 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 46 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 48 is mixed with 1 degenerate partners by the perturbation. + 11 + 3 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 398180.20 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.52014846E-01. + Largest element of DIIS residual : -0.52014846E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.32384220E-01. + Largest element of DIIS residual : -0.93281403E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.10444604E-01. + Largest element of DIIS residual : -0.91835156E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.59747063E-02. + Largest element of DIIS residual : -0.41547366E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.37533317E-02. + Largest element of DIIS residual : -0.23222531E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.17312985E-02. + Largest element of DIIS residual : -0.63470718E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.50170234E-03. + Largest element of DIIS residual : -0.41140308E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.33411883E-03. + Largest element of DIIS residual : -0.27902171E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.23044725E-03. + Largest element of DIIS residual : -0.18260674E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.15491036E-03. + Largest element of DIIS residual : -0.12049166E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.10200682E-03. + Largest element of DIIS residual : -0.71227694E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.60842551E-04. + Largest element of DIIS residual : -0.40843290E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.34750831E-04. + Largest element of DIIS residual : -0.23371414E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.19458533E-04. + Largest element of DIIS residual : -0.12309694E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.10126111E-04. + Largest element of DIIS residual : -0.72454494E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.58140687E-05. + Largest element of DIIS residual : -0.47633501E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.38511730E-05. + Largest element of DIIS residual : -0.27969292E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.23183549E-05. + Largest element of DIIS residual : -0.21696046E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.18111103E-05. + Largest element of DIIS residual : -0.15051043E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.12852086E-05. + Largest element of DIIS residual : -0.10899138E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.92669776E-06. + Largest element of DIIS residual : -0.66948287E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.56596613E-06. + Largest element of DIIS residual : -0.38984521E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.32319846E-06. + Largest element of DIIS residual : -0.23181535E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.18771149E-06. + Largest element of DIIS residual : -0.11750645E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.95320214E-07. + Largest element of DIIS residual : -0.72650306E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.58598331E-07. + Largest element of DIIS residual : -0.45224160E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.37556952E-07. + Largest element of DIIS residual : -0.32184998E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.27222643E-07. + Largest element of DIIS residual : -0.23735511E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.20211485E-07. + Largest element of DIIS residual : -0.19215600E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.16364184E-07. + Largest element of DIIS residual : -0.13563185E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.11367113E-07. + Largest element of DIIS residual : -0.94750096E-08. + Perturbed Lambda equations converged in 31 iterations. + Dominant contributions to perturbed wavefunction: + 33 0 53 0 -0.0622193430 AA + 34 34 102 85 -0.0568753209 ABAB + 34 34 85 102 -0.0568753209 ABAB + 34 34 102 59 -0.0539998418 ABAB + 34 34 59 102 -0.0539998418 ABAB + 34 34 102 76 -0.0522851077 ABAB + 34 34 76 102 -0.0522851077 ABAB + 23 0 102 0 -0.0468436267 AA + 34 0 52 0 -0.0458111063 AA + 34 34 102 97 -0.0437721528 ABAB + 34 34 97 102 -0.0437721528 ABAB + 34 34 102 77 -0.0412957722 ABAB + 34 34 77 102 -0.0412957722 ABAB + 34 34 102 79 -0.0389633239 ABAB + 34 34 79 102 -0.0389633239 ABAB + 33 0 54 0 0.0388984571 AA + 34 34 102 55 -0.0381604322 ABAB + 34 34 55 102 -0.0381604322 ABAB + 45 34 132 85 -0.0375861042 ABAB + 34 45 85 132 -0.0375861042 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 5) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.7 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 4, 11) + @FORMDXIJ-I, Using CC response density for pair ( 5, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 6, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 20) + @FORMDXIJ-I, Using CC response density for pair ( 9, 20) + @FORMDXIJ-I, Using CC response density for pair ( 9, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 11) + dD(ij)/dx contribution from formdxij + -0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.7167296159 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 410606.29/ 12922.53 seconds. +--executable xsdcc finished with status 0 in 12922.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.32/ 3.88 seconds. +--executable xanti finished with status 0 in 3.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 43.83/ 2.37 seconds. +--executable xbcktrn finished with status 0 in 2.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 -0.0257121613 0.0000000000 0.0000000000 + C #2 1 0.0079538872 0.0000000000 0.0000000000 + C #2 2 0.0079538872 0.0000000000 0.0000000000 + C #3 1 -0.0056475257 0.0000000000 -0.0072907255 + C #3 2 -0.0056475257 0.0000000000 0.0072907255 + C #4 0.0568322189 0.0000000000 0.0000000000 + O #5 1 -0.0010470007 0.0000000000 0.0000000000 + O #5 2 -0.0010470007 0.0000000000 0.0000000000 + O #6 1 0.0019718763 0.0000000000 0.0016173209 + O #6 2 0.0019718763 0.0000000000 -0.0016173209 + O #7 -0.0375825319 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 87.97 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0257121613 + 0.0159077743 -0.0112950513 -0.0145814511 + 0.0568322189 -0.0020940014 0.0039437527 + 0.0032346418 -0.0375825319 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 87.95/ 55.80 seconds. +--executable xvdint finished with status 0 in 55.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 4791617 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 4.8 seconds. + Transformation of remaining indices required 77.0 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3388880 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.0 seconds. + Transformation of remaining indices required 39.8 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6565264 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.6 seconds. + Transformation of remaining indices required 57.9 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 6) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 6) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 132.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.17109464E-01. + Largest element of DIIS residual : -0.17109464E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.64221069E-02. + Largest element of DIIS residual : -0.83519268E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.70100659E-02. + Largest element of DIIS residual : -0.51149878E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.34938265E-02. + Largest element of DIIS residual : -0.24976557E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.17432444E-02. + Largest element of DIIS residual : -0.74205269E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.73794200E-03. + Largest element of DIIS residual : -0.30761772E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.19174688E-03. + Largest element of DIIS residual : 0.12503543E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.89959807E-04. + Largest element of DIIS residual : 0.87182297E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.77828791E-04. + Largest element of DIIS residual : 0.68754203E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.60399253E-04. + Largest element of DIIS residual : 0.55105476E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.43688612E-04. + Largest element of DIIS residual : 0.31430107E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.28066667E-04. + Largest element of DIIS residual : 0.21731474E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.17726874E-04. + Largest element of DIIS residual : 0.11080262E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.94542415E-05. + Largest element of DIIS residual : 0.51907569E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.46297626E-05. + Largest element of DIIS residual : 0.27939243E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.22701440E-05. + Largest element of DIIS residual : 0.13589370E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.12662408E-05. + Largest element of DIIS residual : 0.95163545E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.80856428E-06. + Largest element of DIIS residual : 0.79736007E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.67488320E-06. + Largest element of DIIS residual : 0.61898567E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.52527263E-06. + Largest element of DIIS residual : 0.48427548E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.40026609E-06. + Largest element of DIIS residual : 0.35781159E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.30065789E-06. + Largest element of DIIS residual : 0.23550041E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.19834807E-06. + Largest element of DIIS residual : 0.13731071E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.11576185E-06. + Largest element of DIIS residual : 0.62118761E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.53741595E-07. + Largest element of DIIS residual : 0.33772717E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.29036336E-07. + Largest element of DIIS residual : 0.18010177E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.15141471E-07. + Largest element of DIIS residual : 0.11820346E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.10084938E-07. + Largest element of DIIS residual : 0.91659918E-08. + Perturbed amplitude equations converged in 28 iterations. + Dominant contributions to perturbed wavefunction: + 33 0 53 0 -0.0613374078 AA + 33 0 54 0 0.0330948948 AA + 48 0 163 0 -0.0219852708 AA + 23 0 102 0 -0.0205541555 AA + 34 0 52 0 -0.0205541554 AA + 48 33 165 53 0.0189751304 ABAB + 33 48 53 165 0.0189751304 ABAB + 45 33 132 53 0.0180127224 ABAB + 33 45 53 132 0.0180127224 ABAB + 33 0 57 0 0.0176658677 AA + 22 0 99 0 -0.0175809069 AA + 22 0 100 0 0.0175587105 AA + 34 0 50 0 -0.0163656312 AA + 23 0 99 0 -0.0163656312 AA + 48 0 156 0 -0.0159968966 AA + 48 0 137 0 -0.0155332043 AA + 33 0 56 0 -0.0154634980 AA + 22 0 102 0 -0.0143195015 AA + 46 0 137 0 -0.0113367674 AA + 18 0 100 0 -0.0111632917 AA + norm of converged amps 0.29994478256940893 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 5 6 + 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 28 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 29 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 20 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 45 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 46 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 48 is mixed with 1 degenerate partners by the perturbation. + 11 + 3 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 381056.72 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.17708330E-01. + Largest element of DIIS residual : -0.17708330E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.53430497E-02. + Largest element of DIIS residual : -0.67129049E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.63508061E-02. + Largest element of DIIS residual : -0.46030960E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.32406010E-02. + Largest element of DIIS residual : -0.25147648E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.16290047E-02. + Largest element of DIIS residual : -0.71069289E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.79376692E-03. + Largest element of DIIS residual : -0.33711183E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.18954555E-03. + Largest element of DIIS residual : -0.13346227E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.85339629E-04. + Largest element of DIIS residual : 0.73983279E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.53233188E-04. + Largest element of DIIS residual : -0.36363710E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.22650855E-04. + Largest element of DIIS residual : 0.21684801E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.16470993E-04. + Largest element of DIIS residual : -0.14277409E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.12224877E-04. + Largest element of DIIS residual : 0.10199451E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.82977190E-05. + Largest element of DIIS residual : 0.64140763E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.55143715E-05. + Largest element of DIIS residual : 0.36385883E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.32805508E-05. + Largest element of DIIS residual : 0.24384883E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.19614747E-05. + Largest element of DIIS residual : 0.12342949E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.11377835E-05. + Largest element of DIIS residual : 0.84320497E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.70300758E-06. + Largest element of DIIS residual : 0.57848284E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.47781144E-06. + Largest element of DIIS residual : 0.38526604E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.32984202E-06. + Largest element of DIIS residual : 0.28382611E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.23002153E-06. + Largest element of DIIS residual : 0.18270886E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.15627610E-06. + Largest element of DIIS residual : 0.12631924E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.10581202E-06. + Largest element of DIIS residual : 0.81720737E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.68618867E-07. + Largest element of DIIS residual : 0.43523805E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.37923444E-07. + Largest element of DIIS residual : 0.27875475E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.23273054E-07. + Largest element of DIIS residual : 0.16641094E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.14314944E-07. + Largest element of DIIS residual : 0.10832724E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.90699024E-08. + Largest element of DIIS residual : 0.75645715E-08. + Perturbed Lambda equations converged in 28 iterations. + Dominant contributions to perturbed wavefunction: + 33 0 53 0 -0.0472244375 AA + 33 0 54 0 0.0284296245 AA + 48 33 165 53 0.0247355781 ABAB + 33 48 53 165 0.0247355781 ABAB + 45 33 132 53 0.0237770191 ABAB + 33 45 53 132 0.0237770191 ABAB + 22 0 100 0 0.0221824643 AA + 22 0 99 0 -0.0177288569 AA + 33 0 57 0 0.0159210701 AA + 48 0 163 0 -0.0152440372 AA + 48 48 165 163 -0.0130551224 ABAB + 48 48 163 165 -0.0130551224 ABAB + 22 0 102 0 -0.0127132880 AA + 48 33 165 54 -0.0126815300 ABAB + 33 48 54 165 -0.0126815300 ABAB + 34 33 102 53 0.0120074708 ABAB + 33 34 53 102 0.0120074708 ABAB + 45 33 132 54 -0.0119422355 ABAB + 33 45 54 132 -0.0119422355 ABAB + 34 0 50 0 -0.0117746311 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 6) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.9 seconds. + Calculation of the contributions of to dI(a,b)/dx required 77.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 4, 11) + @FORMDXIJ-I, Using CC response density for pair ( 5, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 6, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 20) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 11) + dD(ij)/dx contribution 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.2843168012 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 392918.44/ 12365.02 seconds. +--executable xsdcc finished with status 0 in 12365.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.67/ 3.53 seconds. +--executable xanti finished with status 0 in 3.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 40.53/ 1.94 seconds. +--executable xbcktrn finished with status 0 in 1.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 -0.0054408712 0.0000000000 0.0000000000 + C #2 1 -0.0276277729 0.0000000000 0.0000000000 + C #2 2 -0.0276277729 0.0000000000 0.0000000000 + C #3 1 -0.0020285846 0.0000000000 -0.0001519782 + C #3 2 -0.0020285846 0.0000000000 0.0001519782 + C #4 -0.0017653506 0.0000000000 0.0000000000 + O #5 1 0.0324376680 0.0000000000 0.0000000000 + O #5 2 0.0324376680 0.0000000000 0.0000000000 + O #6 1 0.0008482723 0.0000000000 0.0005203174 + O #6 2 0.0008482723 0.0000000000 -0.0005203174 + O #7 -0.0000529438 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 85.91 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0054408712 + -0.0552555458 -0.0040571692 -0.0003039565 + -0.0017653506 0.0648753359 0.0016965447 + 0.0010406348 -0.0000529438 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 85.89/ 56.28 seconds. +--executable xvdint finished with status 0 in 56.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 6326839 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 6.5 seconds. + Transformation of remaining indices required 76.7 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3301232 AO integral derivatives were read from file DIIJK. + Transformation of first index required 2.9 seconds. + Transformation of remaining indices required 39.6 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6339444 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.6 seconds. + Transformation of remaining indices required 57.2 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 7) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 7) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 134.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12570767E+00. + Largest element of DIIS residual : -0.12570767E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.10880351E+00. + Largest element of DIIS residual : 0.34587580E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.31218824E-01. + Largest element of DIIS residual : 0.27130707E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.19348464E-01. + Largest element of DIIS residual : 0.64300316E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.76993387E-02. + Largest element of DIIS residual : 0.33844170E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.21974036E-02. + Largest element of DIIS residual : -0.10685760E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.11091943E-02. + Largest element of DIIS residual : -0.82524388E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.58766898E-03. + Largest element of DIIS residual : -0.45995770E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.36973296E-03. + Largest element of DIIS residual : -0.23995972E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.20479288E-03. + Largest element of DIIS residual : -0.15474586E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.12997479E-03. + Largest element of DIIS residual : -0.96696715E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.79038000E-04. + Largest element of DIIS residual : -0.57982577E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.50026332E-04. + Largest element of DIIS residual : -0.38846860E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.31951350E-04. + Largest element of DIIS residual : -0.21537346E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.18047220E-04. + Largest element of DIIS residual : -0.14975340E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.12788102E-04. + Largest element of DIIS residual : -0.11463982E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.94346843E-05. + Largest element of DIIS residual : -0.64652520E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.54634434E-05. + Largest element of DIIS residual : -0.42274522E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.35297789E-05. + Largest element of DIIS residual : -0.25503372E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.20922879E-05. + Largest element of DIIS residual : -0.12889595E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.10999085E-05. + Largest element of DIIS residual : -0.63111443E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.50400845E-06. + Largest element of DIIS residual : -0.34519028E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.29721042E-06. + Largest element of DIIS residual : -0.24263846E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.20702924E-06. + Largest element of DIIS residual : -0.15004143E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.12107166E-06. + Largest element of DIIS residual : -0.12518243E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.10631343E-06. + Largest element of DIIS residual : -0.95075848E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.78573766E-07. + Largest element of DIIS residual : -0.64859198E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.54716424E-07. + Largest element of DIIS residual : -0.43297997E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.36532369E-07. + Largest element of DIIS residual : -0.23179745E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.19446973E-07. + Largest element of DIIS residual : -0.78338450E-08. + Perturbed amplitude equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 102 0 0.3797305200 AA + 34 0 52 0 0.3780711413 AA + 34 0 50 0 0.2887138381 AA + 23 0 99 0 0.2885233440 AA + 23 0 104 0 -0.0922571119 AA + 34 0 58 0 -0.0885075527 AA + 34 0 51 0 -0.0833628392 AA + 23 0 100 0 -0.0812987892 AA + 30 0 53 0 0.0808127687 AA + 33 0 52 0 0.0766258593 AA + 21 0 102 0 0.0745421080 AA + 31 0 53 0 0.0698216231 AA + 20 0 101 0 -0.0669647674 AA + 44 0 165 0 -0.0649949811 AA + 32 0 52 0 0.0619254798 AA + 30 0 54 0 -0.0555381606 AA + 43 0 165 0 0.0525084326 AA + 47 0 132 0 0.0522309568 AA + 34 0 55 0 -0.0522099703 AA + 23 0 103 0 -0.0518926857 AA + norm of converged amps 0.72125469476995885 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 6 7 + 2 2 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 2 2 + @GTSPECIN-I, Orbital 20 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 21 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 5 6 + 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 28 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 29 is mixed with 3 degenerate partners by the perturbation. + 16 17 18 + 1 1 1 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 18 19 + 1 1 + @GTSPECIN-I, Orbital 31 is mixed with 3 degenerate partners by the perturbation. + 19 20 21 + 1 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 20 21 22 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 42 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 43 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 44 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 45 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 46 is mixed with 4 degenerate partners by the perturbation. + 7 8 9 10 + 3 3 3 3 + @GTSPECIN-I, Orbital 47 is mixed with 4 degenerate partners by the perturbation. + 7 8 9 10 + 3 3 3 3 + @GTSPECIN-I, Orbital 48 is mixed with 1 degenerate partners by the perturbation. + 11 + 3 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 493139.35 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.10126977E+00. + Largest element of DIIS residual : -0.10126977E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.86000221E-01. + Largest element of DIIS residual : 0.25273470E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.20921744E-01. + Largest element of DIIS residual : 0.20216794E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.13299043E-01. + Largest element of DIIS residual : 0.62573422E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.67388023E-02. + Largest element of DIIS residual : 0.33332649E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.24692520E-02. + Largest element of DIIS residual : 0.82186853E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.78289933E-03. + Largest element of DIIS residual : -0.60920211E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.50230978E-03. + Largest element of DIIS residual : -0.45283472E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.36610282E-03. + Largest element of DIIS residual : -0.29770116E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.25469787E-03. + Largest element of DIIS residual : -0.21445688E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.17817267E-03. + Largest element of DIIS residual : -0.12580450E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.10539555E-03. + Largest element of DIIS residual : -0.73315882E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.63195207E-04. + Largest element of DIIS residual : -0.45391505E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.37952609E-04. + Largest element of DIIS residual : -0.21375627E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.18315307E-04. + Largest element of DIIS residual : -0.13370852E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.11348225E-04. + Largest element of DIIS residual : -0.93653343E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.77232382E-05. + Largest element of DIIS residual : -0.58438595E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.48947080E-05. + Largest element of DIIS residual : -0.44794948E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.37144009E-05. + Largest element of DIIS residual : -0.32239996E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.26741454E-05. + Largest element of DIIS residual : -0.22361899E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.18869772E-05. + Largest element of DIIS residual : -0.13880011E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.11541813E-05. + Largest element of DIIS residual : -0.75353387E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.64137444E-06. + Largest element of DIIS residual : -0.46548681E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.39634357E-06. + Largest element of DIIS residual : -0.25230698E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.20847946E-06. + Largest element of DIIS residual : -0.16173623E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.13687725E-06. + Largest element of DIIS residual : -0.11738005E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.96748029E-07. + Largest element of DIIS residual : -0.81766972E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.68226851E-07. + Largest element of DIIS residual : -0.61575572E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.51536294E-07. + Largest element of DIIS residual : -0.46841543E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.39020595E-07. + Largest element of DIIS residual : -0.30185700E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.25555184E-07. + Largest element of DIIS residual : -0.20516661E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.17152167E-07. + Largest element of DIIS residual : -0.12565784E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 33 iterations: + Largest element of residual vector : -0.10639686E-07. + Largest element of DIIS residual : -0.68933456E-08. + Perturbed Lambda equations converged in 33 iterations. + Dominant contributions to perturbed wavefunction: + 23 0 102 0 0.2471205853 AA + 34 0 52 0 0.2464446657 AA + 34 0 50 0 0.1898113703 AA + 23 0 99 0 0.1889448383 AA + 30 0 53 0 0.0652107902 AA + 23 0 104 0 -0.0637420191 AA + 34 0 58 0 -0.0608125536 AA + 33 0 52 0 0.0601844014 AA + 21 0 102 0 0.0572419474 AA + 23 0 100 0 -0.0568451478 AA + 31 0 53 0 0.0560591328 AA + 34 0 51 0 -0.0559479529 AA + 30 0 54 0 -0.0518885454 AA + 23 0 101 0 0.0474492588 AA + 23 23 101 52 -0.0471875165 ABAB + 23 23 52 101 -0.0471875165 ABAB + 34 0 55 0 -0.0440612636 AA + 23 0 103 0 -0.0422263220 AA + 19 0 101 0 -0.0398332483 AA + 31 0 54 0 -0.0396751232 AA + First-order density matrix is being calculated (Symmetry block 2, perturbation 7) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 16.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 77.7 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 4, 11) + @FORMDXIJ-I, Using CC response density for pair ( 5, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 6, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 7, 18) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 20) + @FORMDXIJ-I, Using CC response density for pair ( 8, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 20) + @FORMDXIJ-I, Using CC response density for pair ( 9, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 20) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 9) + @FORMDXIJ-I, Using CC response density for pair ( 1, 10) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + @FORMDXIJ-I, Using CC response density for pair ( 3, 11) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000002617776 0.00000026024000 -0.00000013314087 0.00000004477007 + 0.00000000645563 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 506363.74/ 15917.67 seconds. +--executable xsdcc finished with status 0 in 15917.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.33/ 3.53 seconds. +--executable xanti finished with status 0 in 3.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 45.17/ 2.19 seconds. +--executable xbcktrn finished with status 0 in 2.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 -0.0084036239 0.0000000000 0.0000000000 + C #2 1 0.0000338817 0.0000000000 0.0000000000 + C #2 2 0.0000338817 0.0000000000 0.0000000000 + C #3 1 -0.0428195281 0.0000000000 -0.0173452595 + C #3 2 -0.0428195281 0.0000000000 0.0173452595 + C #4 0.0152063778 0.0000000000 0.0000000000 + O #5 1 0.0007696037 0.0000000000 0.0000000000 + O #5 2 0.0007696037 0.0000000000 0.0000000000 + O #6 1 0.0382222107 0.0000000000 0.0013214269 + O #6 2 0.0382222107 0.0000000000 -0.0013214269 + O #7 0.0007849101 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.53 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0084036239 + 0.0000677634 -0.0856390562 -0.0346905189 + 0.0152063778 0.0015392074 0.0764444214 + 0.0026428538 0.0007849101 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 90.50/ 56.03 seconds. +--executable xvdint finished with status 0 in 56.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 6333971 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 6.4 seconds. + Transformation of remaining indices required 78.6 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3303692 AO integral derivatives were read from file DIIJK. + Transformation of first index required 2.9 seconds. + Transformation of remaining indices required 41.8 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6340831 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.5 seconds. + Transformation of remaining indices required 57.6 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 8) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 8) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 125.6 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.59702875E-01. + Largest element of DIIS residual : -0.59702875E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.63466987E-01. + Largest element of DIIS residual : 0.22638628E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.15652030E-01. + Largest element of DIIS residual : 0.14036165E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.11416303E-01. + Largest element of DIIS residual : 0.60928608E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.54337475E-02. + Largest element of DIIS residual : 0.27899676E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.20844134E-02. + Largest element of DIIS residual : -0.89293426E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.66554908E-03. + Largest element of DIIS residual : -0.42391980E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.43362057E-03. + Largest element of DIIS residual : -0.36893744E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.20758540E-03. + Largest element of DIIS residual : -0.12547710E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.15412431E-03. + Largest element of DIIS residual : -0.10459186E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.77581778E-04. + Largest element of DIIS residual : -0.60600010E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.49723706E-04. + Largest element of DIIS residual : -0.37528878E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.31892669E-04. + Largest element of DIIS residual : -0.23550820E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.19739795E-04. + Largest element of DIIS residual : -0.14194081E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.11747755E-04. + Largest element of DIIS residual : -0.93531334E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.79868568E-05. + Largest element of DIIS residual : -0.67778201E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.55483155E-05. + Largest element of DIIS residual : -0.37129023E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.30927858E-05. + Largest element of DIIS residual : -0.25741251E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.21459964E-05. + Largest element of DIIS residual : -0.13838739E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.11198742E-05. + Largest element of DIIS residual : -0.65923963E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.56735932E-06. + Largest element of DIIS residual : -0.37796217E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.30837448E-06. + Largest element of DIIS residual : -0.18206045E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.15694341E-06. + Largest element of DIIS residual : -0.12639854E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.10877944E-06. + Largest element of DIIS residual : -0.79867081E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.64788085E-07. + Largest element of DIIS residual : -0.60549005E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.50964081E-07. + Largest element of DIIS residual : -0.41046220E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.33543521E-07. + Largest element of DIIS residual : -0.24944729E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.21071067E-07. + Largest element of DIIS residual : -0.16494006E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13852849E-07. + Largest element of DIIS residual : -0.84210081E-08. + Perturbed amplitude equations converged in 29 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 52 0 0.2005460472 AA + 23 0 102 0 0.1976719171 AA + 23 0 99 0 0.1535559395 AA + 34 0 50 0 0.1532259959 AA + 43 0 165 0 0.0962040470 AA + 47 0 132 0 0.0952363898 AA + 44 0 165 0 -0.0895418344 AA + 30 0 53 0 0.0544525037 AA + 34 0 58 0 -0.0488293098 AA + 23 0 100 0 -0.0464606540 AA + 34 0 51 0 -0.0428856168 AA + 23 0 104 0 -0.0423348820 AA + 21 0 102 0 0.0393735005 AA + 20 0 101 0 -0.0387680733 AA + 32 0 52 0 0.0376525457 AA + 33 0 52 0 0.0357643398 AA + 30 0 54 0 -0.0342676578 AA + 42 0 165 0 0.0272645592 AA + 23 0 103 0 -0.0271131888 AA + 41 0 166 0 0.0267870300 AA + norm of converged amps 0.69997381663018365 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 21 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 2 2 2 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 5 6 + 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 28 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 29 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 32 is mixed with 2 degenerate partners by the perturbation. + 20 21 + 1 1 + @GTSPECIN-I, Orbital 33 is mixed with 3 degenerate partners by the perturbation. + 20 21 22 + 1 1 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 42 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 45 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 46 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 47 is mixed with 3 degenerate partners by the perturbation. + 8 9 10 + 3 3 3 + @GTSPECIN-I, Orbital 48 is mixed with 1 degenerate partners by the perturbation. + 11 + 3 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 435834.60 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.45158261E-01. + Largest element of DIIS residual : -0.45158261E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.45882340E-01. + Largest element of DIIS residual : 0.16784505E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.10540719E-01. + Largest element of DIIS residual : 0.10350462E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.81159634E-02. + Largest element of DIIS residual : 0.51796350E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.44634982E-02. + Largest element of DIIS residual : 0.29923990E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.21993805E-02. + Largest element of DIIS residual : 0.73234610E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.63618745E-03. + Largest element of DIIS residual : -0.38194346E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.31245062E-03. + Largest element of DIIS residual : -0.28236288E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.23698594E-03. + Largest element of DIIS residual : -0.19554291E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.16345541E-03. + Largest element of DIIS residual : -0.14036208E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.11716505E-03. + Largest element of DIIS residual : -0.87467383E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.73177814E-04. + Largest element of DIIS residual : -0.53609514E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.45571912E-04. + Largest element of DIIS residual : -0.31277351E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.26444620E-04. + Largest element of DIIS residual : -0.15922298E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.13455165E-04. + Largest element of DIIS residual : -0.90895284E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.77619598E-05. + Largest element of DIIS residual : -0.59004154E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.48708151E-05. + Largest element of DIIS residual : -0.34484378E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.28673531E-05. + Largest element of DIIS residual : -0.26573307E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.22081317E-05. + Largest element of DIIS residual : -0.18686051E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.15384353E-05. + Largest element of DIIS residual : -0.13049456E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.11032589E-05. + Largest element of DIIS residual : -0.92373538E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.77169785E-06. + Largest element of DIIS residual : -0.54246328E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.46038804E-06. + Largest element of DIIS residual : -0.34213886E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.29136368E-06. + Largest element of DIIS residual : -0.19122603E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.15794130E-06. + Largest element of DIIS residual : -0.11567613E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.97497546E-07. + Largest element of DIIS residual : -0.75174553E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.61573250E-07. + Largest element of DIIS residual : -0.48399758E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.40449563E-07. + Largest element of DIIS residual : -0.34946865E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.29230157E-07. + Largest element of DIIS residual : -0.25978611E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.21632651E-07. + Largest element of DIIS residual : -0.17178825E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.14624211E-07. + Largest element of DIIS residual : -0.12863525E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.10749367E-07. + Largest element of DIIS residual : -0.83782967E-08. + Perturbed Lambda equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 34 0 52 0 0.1283351263 AA + 23 0 102 0 0.1271643998 AA + 23 0 99 0 0.1012328121 AA + 34 0 50 0 0.0997319357 AA + 43 0 165 0 0.0462839613 AA + 47 0 132 0 0.0459176912 AA + 30 0 53 0 0.0445719569 AA + 44 0 165 0 -0.0366197902 AA + 34 0 58 0 -0.0347822023 AA + 30 0 54 0 -0.0307142021 AA + 34 0 51 0 -0.0301464272 AA + 23 0 101 0 0.0299313459 AA + 23 0 104 0 -0.0297082193 AA + 21 0 102 0 0.0292979214 AA + 46 43 100 100 0.0288010199 ABAB + 43 46 100 100 0.0288010199 ABAB + 23 0 100 0 -0.0285924388 AA + 47 41 51 51 0.0279850125 ABAB + 41 47 51 51 0.0279850125 ABAB + 48 30 165 53 -0.0249837596 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 8) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 74.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 4, 11) + @FORMDXIJ-I, Using CC response density for pair ( 5, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 6, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 20) + @FORMDXIJ-I, Using CC response density for pair ( 8, 21) + @FORMDXIJ-I, Using CC response density for pair ( 9, 20) + @FORMDXIJ-I, Using CC response density for pair ( 9, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 20) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + @FORMDXIJ-I, Using CC response density for pair ( 3, 11) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000001455413 0.00000044259008 0.00000016130542 0.00000003860185 + -0.00000001118148 0.00000013100626 0.00000002802659 -0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000030422867 + -0.00001300581211 -0.00000695611684 -0.00000240298420 -0.00000039458855 + -0.00000381276433 -0.00000280602913 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000198019687 0.00001929906085 + -0.00003167670922 0.00002429431928 -0.00002656116212 -0.00000637651367 + -0.00001085306739 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00004887894855 0.00000438344842 0.00001648408568 + 0.00000360332635 0.00000157803346 0.00000769311588 -0.00000094496857 + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00003222413336 -0.00000429341819 -0.00002283003263 -0.00002821384643 + 0.00001078706874 -0.00003712641153 0.00000189250947 -0.00000000000000 + 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00004745989656 + 0.00002397324674 0.00006599231070 0.00002601318287 -0.00000243009556 + 0.00005446669442 -0.00000900328804 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00002591196231 0.00011190118482 + 0.00013117480979 0.00004980080582 0.00002908824846 0.00005080550162 + 0.00000456495384 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 -0.00001504111593 -0.00009003162216 0.00016425247954 + -0.00003419804085 0.00003203754261 0.00000946599069 0.00003551423045 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00002295590793 0.00016952222854 -0.00008366112730 -0.00006393976043 + 0.00000991372171 -0.00000842948177 -0.00002146368919 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 -0.00006932771289 + -0.00108813927807 -0.00036471217146 -0.00005974714279 -0.00001299796333 + -0.00020972583195 0.00007778168016 0.00000000000000 -0.00000000000000 + -0.00000000000000 0.00000000000000 -0.00012161513026 -0.00086337281483 + 0.00138119116260 -0.00093743958285 0.00113351548990 0.00039354487422 + 0.00103308259206 0.00000160845167 -0.00004754312554 -0.00002328623104 + -0.00019138797473 -0.00008786191296 0.00151237589185 0.00045215912573 + 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 1.8617010942 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 448545.27/ 14110.08 seconds. +--executable xsdcc finished with status 0 in 14110.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.41/ 3.69 seconds. +--executable xanti finished with status 0 in 3.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 45.60/ 2.09 seconds. +--executable xbcktrn finished with status 0 in 2.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0018023426 0.0000000000 0.0000000000 + C #2 1 0.0009051633 0.0000000000 0.0000000000 + C #2 2 0.0009051633 0.0000000000 0.0000000000 + C #3 1 -0.0095168061 0.0000000000 -0.0390992540 + C #3 2 -0.0095168061 0.0000000000 0.0390992540 + C #4 0.0097370509 0.0000000000 0.0000000000 + O #5 1 0.0002916799 0.0000000000 0.0000000000 + O #5 2 0.0002916799 0.0000000000 0.0000000000 + O #6 1 0.0023511022 0.0000000000 0.0362759577 + O #6 2 0.0023511022 0.0000000000 -0.0362759577 + O #7 0.0003983279 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 91.64 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0018023426 + 0.0018103267 -0.0190336122 -0.0781985080 + 0.0097370509 0.0005833597 0.0047022045 + 0.0725519154 0.0003983279 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 91.60/ 55.53 seconds. +--executable xvdint finished with status 0 in 55.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3427720 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.9 seconds. + Transformation of remaining indices required 78.8 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 1745718 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 40.8 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3261447 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.0 seconds. + Transformation of remaining indices required 58.1 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 2, perturbation 9) + First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 9) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 128.8 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.23520107E-01. + Largest element of DIIS residual : -0.23520107E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.14451373E-01. + Largest element of DIIS residual : 0.38954138E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.53193348E-02. + Largest element of DIIS residual : -0.36879277E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.20074021E-02. + Largest element of DIIS residual : 0.14954140E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.13617138E-02. + Largest element of DIIS residual : 0.78083402E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.63380177E-03. + Largest element of DIIS residual : 0.30667096E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.19032428E-03. + Largest element of DIIS residual : -0.17120169E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.14002009E-03. + Largest element of DIIS residual : -0.12837473E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.10344131E-03. + Largest element of DIIS residual : -0.83262529E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.74640921E-04. + Largest element of DIIS residual : -0.62272592E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.48960037E-04. + Largest element of DIIS residual : -0.33341811E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.29852756E-04. + Largest element of DIIS residual : -0.18641339E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.15946444E-04. + Largest element of DIIS residual : -0.84899321E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.71681641E-05. + Largest element of DIIS residual : -0.35196853E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.33951444E-05. + Largest element of DIIS residual : -0.19371323E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.15749189E-05. + Largest element of DIIS residual : -0.12879259E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.11658772E-05. + Largest element of DIIS residual : -0.87205475E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.74007732E-06. + Largest element of DIIS residual : -0.76472783E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.64088807E-06. + Largest element of DIIS residual : -0.53668817E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.46148344E-06. + Largest element of DIIS residual : -0.39096182E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.32279891E-06. + Largest element of DIIS residual : -0.22920173E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.19330987E-06. + Largest element of DIIS residual : -0.10692478E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.89536767E-07. + Largest element of DIIS residual : -0.54043528E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.44877685E-07. + Largest element of DIIS residual : -0.22587403E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.19669121E-07. + Largest element of DIIS residual : -0.13165740E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.11359855E-07. + Largest element of DIIS residual : -0.92253998E-08. + Perturbed amplitude equations converged in 26 iterations. + Dominant contributions to perturbed wavefunction: + 33 0 53 0 0.0207326187 AA + 34 0 52 0 0.0178466671 AA + 22 0 102 0 0.0162491340 AA + 21 0 101 0 0.0162437061 AA + 23 0 102 0 0.0161872809 AA + 20 0 101 0 0.0138050553 AA + 33 0 54 0 -0.0131234563 AA + 32 0 53 0 0.0130933698 AA + 20 20 101 52 0.0127608926 ABAB + 20 20 52 101 0.0127608926 ABAB + 31 0 53 0 0.0118493056 AA + 23 0 99 0 0.0115640690 AA + 34 0 50 0 0.0113735805 AA + 19 0 102 0 0.0105568907 AA + 34 0 53 0 -0.0097278844 AA + 32 21 101 101 -0.0086700528 ABAB + 21 32 101 101 -0.0086700528 ABAB + 33 0 52 0 0.0086453855 AA + 22 0 99 0 0.0082875721 AA + 31 21 101 102 0.0080755695 ABAB + norm of converged amps 0.24614126107334472 + special occupied indices: + @GTSPECIN-I, Orbital 3 is mixed with 1 degenerate partners by the perturbation. + 1 + 2 + @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 6 is mixed with 1 degenerate partners by the perturbation. + 2 + 2 + @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. + 3 + 2 + @GTSPECIN-I, Orbital 11 is mixed with 1 degenerate partners by the perturbation. + 4 + 2 + @GTSPECIN-I, Orbital 13 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 14 is mixed with 1 degenerate partners by the perturbation. + 5 + 2 + @GTSPECIN-I, Orbital 16 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 2 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 8 + 2 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 23 is mixed with 1 degenerate partners by the perturbation. + 11 + 2 + @GTSPECIN-I, Orbital 24 is mixed with 1 degenerate partners by the perturbation. + 3 + 1 + @GTSPECIN-I, Orbital 25 is mixed with 2 degenerate partners by the perturbation. + 5 6 + 1 1 + @GTSPECIN-I, Orbital 26 is mixed with 2 degenerate partners by the perturbation. + 8 9 + 1 1 + @GTSPECIN-I, Orbital 27 is mixed with 1 degenerate partners by the perturbation. + 11 + 1 + @GTSPECIN-I, Orbital 28 is mixed with 2 degenerate partners by the perturbation. + 13 14 + 1 1 + @GTSPECIN-I, Orbital 29 is mixed with 2 degenerate partners by the perturbation. + 16 17 + 1 1 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 20 + 1 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 34 is mixed with 1 degenerate partners by the perturbation. + 23 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 45 is mixed with 1 degenerate partners by the perturbation. + 3 + 4 + @GTSPECIN-I, Orbital 46 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 9 + 3 + @GTSPECIN-I, Orbital 48 is mixed with 1 degenerate partners by the perturbation. + 11 + 3 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 386595.50 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.20730411E-01. + Largest element of DIIS residual : -0.20730411E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.11531160E-01. + Largest element of DIIS residual : 0.36037670E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.43748882E-02. + Largest element of DIIS residual : -0.30283886E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.20095178E-02. + Largest element of DIIS residual : 0.15880479E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.12045736E-02. + Largest element of DIIS residual : 0.80257727E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.67251207E-03. + Largest element of DIIS residual : 0.30721548E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.21253915E-03. + Largest element of DIIS residual : -0.11795780E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.10777443E-03. + Largest element of DIIS residual : -0.87204058E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.70712581E-04. + Largest element of DIIS residual : -0.59242148E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.52961353E-04. + Largest element of DIIS residual : -0.46964093E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.37020360E-04. + Largest element of DIIS residual : -0.26791187E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.23874609E-04. + Largest element of DIIS residual : -0.16942438E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.14177772E-04. + Largest element of DIIS residual : -0.84065501E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.70886543E-05. + Largest element of DIIS residual : -0.34213595E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.32449002E-05. + Largest element of DIIS residual : -0.17838967E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.14386123E-05. + Largest element of DIIS residual : -0.10053623E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.94382554E-06. + Largest element of DIIS residual : -0.69992453E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.59306026E-06. + Largest element of DIIS residual : -0.61700226E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.51933954E-06. + Largest element of DIIS residual : -0.47014234E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.40290788E-06. + Largest element of DIIS residual : -0.38104602E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.31401752E-06. + Largest element of DIIS residual : -0.25982622E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.21991465E-06. + Largest element of DIIS residual : -0.14826746E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.12384816E-06. + Largest element of DIIS residual : -0.80172458E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.67449708E-07. + Largest element of DIIS residual : -0.32686666E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.28519551E-07. + Largest element of DIIS residual : -0.17192880E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.14890118E-07. + Largest element of DIIS residual : -0.10114365E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.87985272E-08. + Largest element of DIIS residual : -0.82635276E-08. + Perturbed Lambda equations converged in 27 iterations. + Dominant contributions to perturbed wavefunction: + 33 0 53 0 0.0177628036 AA + 20 20 101 52 0.0160762326 ABAB + 20 20 52 101 0.0160762326 ABAB + 22 0 102 0 0.0145298770 AA + 34 0 52 0 0.0130947284 AA + 23 0 102 0 0.0124188025 AA + 33 0 54 0 -0.0117864919 AA + 34 34 102 85 0.0108313771 ABAB + 34 34 85 102 0.0108313771 ABAB + 31 21 101 102 0.0106861661 ABAB + 21 31 102 101 0.0106861661 ABAB + 32 21 101 101 -0.0106060314 ABAB + 21 32 101 101 -0.0106060314 ABAB + 31 21 102 101 0.0102625871 ABAB + 21 31 101 102 0.0102625871 ABAB + 34 34 102 95 0.0101209532 ABAB + 34 34 95 102 0.0101209532 ABAB + 32 0 53 0 0.0099996990 AA + 31 0 53 0 0.0096432430 AA + 45 33 132 53 -0.0095791227 ABAB + First-order density matrix is being calculated (Symmetry block 2, perturbation 9) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.8 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.7 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 1, 3) + @FORMDXIJ-I, Using CC response density for pair ( 2, 5) + @FORMDXIJ-I, Using CC response density for pair ( 2, 6) + @FORMDXIJ-I, Using CC response density for pair ( 3, 8) + @FORMDXIJ-I, Using CC response density for pair ( 3, 9) + @FORMDXIJ-I, Using CC response density for pair ( 4, 11) + @FORMDXIJ-I, Using CC response density for pair ( 5, 13) + @FORMDXIJ-I, Using CC response density for pair ( 5, 14) + @FORMDXIJ-I, Using CC response density for pair ( 6, 16) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 20) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 11, 23) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 2, 9) + @FORMDXIJ-I, Using CC response density for pair ( 3, 11) + dD(ij)/dx contribution from formdxij + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000048463 0.00000003202050 0.00000001299700 -0.00000001104515 + -0.00000000645563 -0.00000001927147 -0.00000005428061 0.00000000000000 + -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000002183235 + -0.00000054344010 -0.00000009412615 0.00000060624518 -0.00000022781560 + 0.00000069798593 0.00000325980367 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000648373 0.00000064393306 + -0.00000103107356 0.00000347406492 0.00002429283850 -0.00000028678997 + 0.00000738636682 -0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000132766958 -0.00000411722430 0.00000156896760 + 0.00000150670328 0.00000091107739 0.00000120206379 0.00000076613334 + 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.1321373641 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 397490.01/ 12500.09 seconds. +--executable xsdcc finished with status 0 in 12500.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.94/ 3.67 seconds. +--executable xanti finished with status 0 in 3.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.66/ 2.32 seconds. +--executable xbcktrn finished with status 0 in 2.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 -0.0057626850 0.0000000000 0.0000000000 + C #2 1 -0.0007669527 0.0000000000 0.0000000000 + C #2 2 -0.0007669527 0.0000000000 0.0000000000 + C #3 1 0.0008235485 0.0000000000 0.0009542979 + C #3 2 0.0008235485 0.0000000000 -0.0009542979 + C #4 -0.0288123796 0.0000000000 0.0000000000 + O #5 1 0.0001321991 0.0000000000 0.0000000000 + O #5 2 0.0001321991 0.0000000000 0.0000000000 + O #6 1 -0.0004992702 0.0000000000 -0.0003156742 + O #6 2 -0.0004992702 0.0000000000 0.0003156742 + O #7 0.0351960155 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.25 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0057626850 + -0.0015339054 0.0016470969 0.0019085958 + -0.0288123796 0.0002643981 -0.0009985405 + -0.0006313484 0.0351960155 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 90.22/ 55.68 seconds. +--executable xvdint finished with status 0 in 55.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 6060979 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 6.1 seconds. + Transformation of remaining indices required 72.3 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3276937 AO integral derivatives were read from file DIIJK. + Transformation of first index required 2.8 seconds. + Transformation of remaining indices required 39.3 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6387603 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.4 seconds. + Transformation of remaining indices required 56.1 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.8 seconds. + Construction of required 133.0 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.15960088E+00. + Largest element of DIIS residual : -0.15960088E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.11786930E+00. + Largest element of DIIS residual : -0.20013761E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.25655054E-01. + Largest element of DIIS residual : -0.20452097E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.11441750E-01. + Largest element of DIIS residual : -0.73898752E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.86914019E-02. + Largest element of DIIS residual : -0.38748225E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.27438384E-02. + Largest element of DIIS residual : -0.88780281E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.10972782E-02. + Largest element of DIIS residual : 0.76424304E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.46446664E-03. + Largest element of DIIS residual : 0.33947270E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.30151205E-03. + Largest element of DIIS residual : 0.15098877E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.11650646E-03. + Largest element of DIIS residual : -0.10970837E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.61142475E-04. + Largest element of DIIS residual : -0.40174785E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.64508838E-04. + Largest element of DIIS residual : -0.40632940E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.30949691E-04. + Largest element of DIIS residual : -0.12477254E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.21942602E-04. + Largest element of DIIS residual : -0.76767343E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.82746267E-05. + Largest element of DIIS residual : -0.32074975E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.35310158E-05. + Largest element of DIIS residual : -0.16092781E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.19411029E-05. + Largest element of DIIS residual : 0.11659961E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.86464141E-06. + Largest element of DIIS residual : -0.64552319E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.58531600E-06. + Largest element of DIIS residual : 0.36515526E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.20758196E-06. + Largest element of DIIS residual : 0.17115145E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.20215775E-06. + Largest element of DIIS residual : 0.81081818E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.77666751E-07. + Largest element of DIIS residual : 0.36935930E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.44841336E-07. + Largest element of DIIS residual : 0.16790407E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.17046503E-07. + Largest element of DIIS residual : 0.80887227E-08. + Perturbed amplitude equations converged in 24 iterations. + Dominant contributions to perturbed wavefunction: + 19 0 132 0 -0.1235934782 AA + 30 0 165 0 -0.1235934781 AA + 48 0 102 0 -0.1183876181 AA + 45 0 52 0 -0.1183876180 AA + 34 0 165 0 -0.1154963410 AA + 23 0 132 0 -0.1154963409 AA + 44 0 53 0 -0.0922063417 AA + 45 0 50 0 -0.0870826871 AA + 48 0 99 0 -0.0870826871 AA + 41 0 51 0 -0.0794198607 AA + 46 0 100 0 -0.0794198607 AA + 48 0 100 0 -0.0684869772 AA + 45 0 51 0 -0.0684869772 AA + 22 0 156 0 0.0573119666 AA + 48 48 165 100 -0.0500671142 ABAB + 48 48 100 165 -0.0500671142 ABAB + 45 45 132 51 -0.0500671142 ABAB + 45 45 51 132 -0.0500671142 ABAB + 44 0 54 0 0.0487840089 AA + 22 0 164 0 0.0485865255 AA + norm of converged amps 0.85764532993759490 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 15 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 6 8 + 3 3 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 12 + 1 + @GTSPECIN-I, Orbital 40 is mixed with 3 degenerate partners by the perturbation. + 15 17 18 + 1 1 1 + @GTSPECIN-I, Orbital 41 is mixed with 3 degenerate partners by the perturbation. + 19 20 21 + 1 1 1 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 43 is mixed with 2 degenerate partners by the perturbation. + 19 21 + 1 1 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 46 is mixed with 3 degenerate partners by the perturbation. + 7 8 10 + 2 2 2 + @GTSPECIN-I, Orbital 47 is mixed with 2 degenerate partners by the perturbation. + 7 10 + 2 2 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 382719.32 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.15655407E+00. + Largest element of DIIS residual : -0.15655407E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.10824992E+00. + Largest element of DIIS residual : -0.18479288E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.17458062E-01. + Largest element of DIIS residual : -0.15395827E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.94200918E-02. + Largest element of DIIS residual : -0.69038220E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.61493314E-02. + Largest element of DIIS residual : -0.33874739E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.25332368E-02. + Largest element of DIIS residual : -0.84625026E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.82915020E-03. + Largest element of DIIS residual : -0.50741354E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.39222379E-03. + Largest element of DIIS residual : -0.28620027E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.21592504E-03. + Largest element of DIIS residual : 0.12438540E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.11253085E-03. + Largest element of DIIS residual : -0.10437762E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.52019334E-04. + Largest element of DIIS residual : -0.32472009E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.55853045E-04. + Largest element of DIIS residual : -0.33810093E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.27745602E-04. + Largest element of DIIS residual : -0.17035607E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.18447012E-04. + Largest element of DIIS residual : -0.95130682E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.99749478E-05. + Largest element of DIIS residual : -0.55910456E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.36666718E-05. + Largest element of DIIS residual : -0.20220531E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.27096133E-05. + Largest element of DIIS residual : 0.16131874E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.98755862E-06. + Largest element of DIIS residual : -0.95858200E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.80339178E-06. + Largest element of DIIS residual : 0.58086630E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.36572646E-06. + Largest element of DIIS residual : 0.27900115E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.28515210E-06. + Largest element of DIIS residual : 0.13570384E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.19101273E-06. + Largest element of DIIS residual : -0.11594661E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.74777623E-07. + Largest element of DIIS residual : -0.31816353E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.60873720E-07. + Largest element of DIIS residual : -0.30973505E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.10882507E-07. + Largest element of DIIS residual : -0.97733063E-08. + Perturbed Lambda equations converged in 25 iterations. + Dominant contributions to perturbed wavefunction: + 48 48 165 100 -0.0813031474 ABAB + 48 48 100 165 -0.0813031474 ABAB + 45 45 132 51 -0.0813031474 ABAB + 45 45 51 132 -0.0813031474 ABAB + 34 0 165 0 -0.0740008916 AA + 23 0 132 0 -0.0740008915 AA + 19 0 132 0 -0.0718540426 AA + 30 0 165 0 -0.0718540426 AA + 48 0 102 0 -0.0672414173 AA + 45 0 52 0 -0.0672414172 AA + 44 0 53 0 -0.0650075710 AA + 48 34 165 165 0.0583039256 ABAB + 34 48 165 165 0.0583039256 ABAB + 45 23 132 132 0.0583039256 ABAB + 23 45 132 132 0.0583039256 ABAB + 48 45 100 132 -0.0565314188 ABAB + 45 48 132 100 -0.0565314188 ABAB + 48 45 165 51 -0.0565314188 ABAB + 45 48 51 165 -0.0565314188 ABAB + 45 0 50 0 -0.0560783797 AA + First-order density matrix is being calculated (Symmetry block 3, perturbation 2) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.0 seconds. + Calculation of the contributions of to dI(a,b)/dx required 76.8 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 12) + @FORMDXIJ-I, Using CC response density for pair ( 6, 15) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 7, 20) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 18) + @FORMDXIJ-I, Using CC response density for pair ( 9, 19) + @FORMDXIJ-I, Using CC response density for pair ( 9, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 10) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000005124585 -0.00000000496966 -0.00000000000000 -0.00000022141303 + 0.00000000000000 -0.00000032463138 0.00000000000000 -0.00000000000000 + 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000139294049 + 0.00000215735494 0.00000000000005 0.00000382818310 -0.00000000000001 + 0.00001158963438 0.00000000000001 0.00000000000000 -0.00000000000000 + 0.00000000000000 0.00000000000000 -0.00000000000001 -0.00000000000632 + -0.00002643268472 -0.00000000001361 0.00000019353980 -0.00000000000003 + 0.00001280798605 -0.00000000000000 0.00000000000000 -0.00000000000000 + -0.00000000000000 -0.00009375022961 0.00000228607742 -0.00000000000039 + -0.00013568231575 0.00000000000005 -0.00009070408133 0.00000000000000 + -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 + 0.00000000259201 -0.00000000012327 -0.00000800327603 -0.00000000082773 + 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -1.8798258933 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 392755.36/ 12350.58 seconds. +--executable xsdcc finished with status 0 in 12350.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.80/ 3.76 seconds. +--executable xanti finished with status 0 in 3.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 43.31/ 2.16 seconds. +--executable xbcktrn finished with status 0 in 2.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 -0.2232777417 0.0000000000 + C #2 1 0.0000000000 0.1384233168 -0.0000000000 + C #2 2 0.0000000000 0.1384233168 0.0000000000 + C #3 1 0.0000000000 0.0006412449 0.0000000000 + C #3 2 0.0000000000 0.0006412449 0.0000000000 + C #4 0.0000000000 0.0006412450 0.0000000000 + O #5 1 0.0000000000 -0.0276356258 0.0000000000 + O #5 2 0.0000000000 -0.0276356258 -0.0000000000 + O #6 1 0.0000000000 -0.0000737917 0.0000000000 + O #6 2 0.0000000000 -0.0000737917 0.0000000000 + O #7 0.0000000000 -0.0000737917 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.88 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.2232777417 + 0.2768466337 -0.0000000000 0.0012824899 + 0.0006412450 -0.0552712516 0.0000000000 + -0.0001475835 -0.0000737917 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 90.85/ 56.16 seconds. +--executable xvdint finished with status 0 in 56.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 6040139 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 6.7 seconds. + Transformation of remaining indices required 74.4 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3263210 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.3 seconds. + Transformation of remaining indices required 38.9 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6362072 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.9 seconds. + Transformation of remaining indices required 57.4 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 130.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.40242751E-01. + Largest element of DIIS residual : 0.40242751E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.16926899E-01. + Largest element of DIIS residual : 0.14479369E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.12750422E-01. + Largest element of DIIS residual : 0.10065076E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.70294163E-02. + Largest element of DIIS residual : 0.50505898E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.33906624E-02. + Largest element of DIIS residual : 0.14393626E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.14617382E-02. + Largest element of DIIS residual : 0.42670724E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.37387107E-03. + Largest element of DIIS residual : -0.23313325E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.20521303E-03. + Largest element of DIIS residual : 0.16122636E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.10641567E-03. + Largest element of DIIS residual : 0.74966543E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.84320012E-04. + Largest element of DIIS residual : 0.72623164E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.40915868E-04. + Largest element of DIIS residual : 0.27702752E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.31101405E-04. + Largest element of DIIS residual : 0.19606201E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.13171146E-04. + Largest element of DIIS residual : -0.66943333E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.75492922E-05. + Largest element of DIIS residual : -0.49830581E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.45492383E-05. + Largest element of DIIS residual : -0.40313230E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.30631676E-05. + Largest element of DIIS residual : -0.23984378E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.20861935E-05. + Largest element of DIIS residual : -0.15684447E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.12509414E-05. + Largest element of DIIS residual : -0.10072284E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.85098319E-06. + Largest element of DIIS residual : -0.50829151E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.45908479E-06. + Largest element of DIIS residual : -0.30595620E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.26282234E-06. + Largest element of DIIS residual : -0.12797631E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.12013960E-06. + Largest element of DIIS residual : -0.75341736E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.60836637E-07. + Largest element of DIIS residual : -0.41922298E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.33194399E-07. + Largest element of DIIS residual : -0.24737422E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.19786505E-07. + Largest element of DIIS residual : -0.17654016E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.13713518E-07. + Largest element of DIIS residual : -0.10836165E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.90251740E-08. + Largest element of DIIS residual : -0.73321177E-08. + Perturbed amplitude equations converged in 27 iterations. + Dominant contributions to perturbed wavefunction: + 43 0 53 0 0.1160615624 AA + 45 0 84 0 0.0934687508 AA + 22 0 132 0 -0.0915706688 AA + 45 0 96 0 0.0847230883 AA + 45 0 80 0 0.0832365613 AA + 45 0 60 0 0.0709620667 AA + 45 0 72 0 0.0684118049 AA + 45 0 78 0 -0.0620086868 AA + 45 0 93 0 0.0611352525 AA + 43 0 54 0 -0.0593597080 AA + 45 0 83 0 0.0561847195 AA + 45 0 53 0 0.0547531862 AA + 45 45 132 84 0.0468641946 ABAB + 45 45 84 132 0.0468641946 ABAB + 45 45 132 96 0.0450759675 ABAB + 45 45 96 132 0.0450759675 ABAB + 45 45 132 80 0.0436216728 ABAB + 45 45 80 132 0.0436216728 ABAB + 45 45 132 93 0.0418264586 ABAB + 45 45 93 132 0.0418264586 ABAB + norm of converged amps 0.71877827965227448 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 262429.30 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.35776366E-01. + Largest element of DIIS residual : 0.35776366E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.16972020E-01. + Largest element of DIIS residual : 0.12024318E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.10953780E-01. + Largest element of DIIS residual : 0.86606379E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.60959676E-02. + Largest element of DIIS residual : 0.47371165E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.30240762E-02. + Largest element of DIIS residual : 0.13997679E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.14638494E-02. + Largest element of DIIS residual : 0.49569170E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.31203759E-03. + Largest element of DIIS residual : -0.29319787E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.21385588E-03. + Largest element of DIIS residual : 0.18465498E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.11228080E-03. + Largest element of DIIS residual : -0.74803400E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.79750030E-04. + Largest element of DIIS residual : 0.65887995E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.40975831E-04. + Largest element of DIIS residual : 0.28218262E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.27127128E-04. + Largest element of DIIS residual : -0.20374287E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.16758164E-04. + Largest element of DIIS residual : -0.12215553E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.10818492E-04. + Largest element of DIIS residual : -0.80306681E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.70188676E-05. + Largest element of DIIS residual : -0.58197829E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.44553853E-05. + Largest element of DIIS residual : -0.33488443E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.28702859E-05. + Largest element of DIIS residual : -0.20967278E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.16566473E-05. + Largest element of DIIS residual : -0.12972187E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.10831820E-05. + Largest element of DIIS residual : -0.75235623E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.66061216E-06. + Largest element of DIIS residual : -0.52543333E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.44357970E-06. + Largest element of DIIS residual : -0.33163801E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.29290382E-06. + Largest element of DIIS residual : -0.21784313E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.18005740E-06. + Largest element of DIIS residual : -0.14153245E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11499573E-06. + Largest element of DIIS residual : -0.88806495E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.72301241E-07. + Largest element of DIIS residual : -0.58799732E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.46824769E-07. + Largest element of DIIS residual : -0.36443431E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.30217598E-07. + Largest element of DIIS residual : -0.23194707E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.19524384E-07. + Largest element of DIIS residual : -0.15613476E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13301258E-07. + Largest element of DIIS residual : -0.10318852E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.89251541E-08. + Largest element of DIIS residual : -0.74287804E-08. + Perturbed Lambda equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 43 0 53 0 0.0872245000 AA + 45 45 132 84 0.0717390890 ABAB + 45 45 84 132 0.0717390890 ABAB + 45 45 132 96 0.0673933181 ABAB + 45 45 96 132 0.0673933181 ABAB + 45 45 132 80 0.0666834174 ABAB + 45 45 80 132 0.0666834174 ABAB + 22 0 132 0 -0.0592988536 AA + 45 45 132 93 0.0574089287 ABAB + 45 45 93 132 0.0574089287 ABAB + 45 0 84 0 0.0541133440 AA + 45 45 132 72 0.0532774182 ABAB + 45 45 72 132 0.0532774182 ABAB + 45 45 132 60 0.0532666319 ABAB + 45 45 60 132 0.0532666319 ABAB + 45 0 96 0 0.0509424244 AA + 45 45 132 78 -0.0481881196 ABAB + 45 45 78 132 -0.0481881196 ABAB + 43 0 54 0 -0.0479048735 AA + 45 0 80 0 0.0467563216 AA + First-order density matrix is being calculated (Symmetry block 3, perturbation 3) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.2 seconds. + Calculation of the contributions of to dI(a,b)/dx required 74.6 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 19) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + dD(ij)/dx contribution from formdxij + -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000000000001 -0.00000000000000 -0.00000011990291 0.00000000000000 + -0.00000021845920 -0.00000000000000 -0.00000020479257 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000028 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 274275.62/ 8664.87 seconds. +--executable xsdcc finished with status 0 in 8664.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.69/ 3.86 seconds. +--executable xanti finished with status 0 in 3.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 46.17/ 2.30 seconds. +--executable xbcktrn finished with status 0 in 2.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.0000000000 0.0511931769 + C #2 2 0.0000000000 -0.0000000000 -0.0511931769 + C #3 1 0.0000000000 -0.0002197354 0.0000000000 + C #3 2 0.0000000000 -0.0002197354 0.0000000000 + C #4 0.0000000000 0.0004394708 0.0000000000 + O #5 1 0.0000000000 -0.0000000000 -0.0331605237 + O #5 2 0.0000000000 -0.0000000000 0.0331605237 + O #6 1 0.0000000000 0.0006956461 0.0000000000 + O #6 2 0.0000000000 0.0006956461 0.0000000000 + O #7 0.0000000000 -0.0013912922 0.0000000000 + + + Evaluation of 2e integral derivatives required 87.60 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + -0.0000000000 0.1023863539 -0.0004394708 + 0.0004394708 -0.0000000000 -0.0663210473 + 0.0013912922 -0.0013912922 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 87.57/ 55.72 seconds. +--executable xvdint finished with status 0 in 55.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 5303101 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 5.3 seconds. + Transformation of remaining indices required 81.5 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3789301 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.4 seconds. + Transformation of remaining indices required 41.2 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 7361296 AO integral derivatives were read from file DIJIK. + Transformation of first index required 8.7 seconds. + Transformation of remaining indices required 57.9 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 127.9 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.52069286E-01. + Largest element of DIIS residual : -0.52069286E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.30036677E-01. + Largest element of DIIS residual : -0.10493843E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.97610170E-02. + Largest element of DIIS residual : 0.71794509E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.43223778E-02. + Largest element of DIIS residual : 0.33877657E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.27547212E-02. + Largest element of DIIS residual : 0.14214494E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.11445579E-02. + Largest element of DIIS residual : -0.49507675E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.41567904E-03. + Largest element of DIIS residual : -0.31655609E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.27811516E-03. + Largest element of DIIS residual : -0.21761878E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.18563015E-03. + Largest element of DIIS residual : -0.16402876E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.13506334E-03. + Largest element of DIIS residual : -0.10711132E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.91290313E-04. + Largest element of DIIS residual : -0.75591169E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.61605208E-04. + Largest element of DIIS residual : -0.44124955E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.36049867E-04. + Largest element of DIIS residual : -0.23127388E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.19042388E-04. + Largest element of DIIS residual : -0.97695814E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.79276210E-05. + Largest element of DIIS residual : -0.54123510E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.45917404E-05. + Largest element of DIIS residual : -0.30394695E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.25770152E-05. + Largest element of DIIS residual : -0.15532484E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.13300847E-05. + Largest element of DIIS residual : -0.12980924E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.11078406E-05. + Largest element of DIIS residual : -0.93585937E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.77749180E-06. + Largest element of DIIS residual : -0.65886485E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.54553017E-06. + Largest element of DIIS residual : -0.38176685E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.31473012E-06. + Largest element of DIIS residual : -0.24495312E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.20153725E-06. + Largest element of DIIS residual : -0.13720231E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11521745E-06. + Largest element of DIIS residual : -0.59395342E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.50008327E-07. + Largest element of DIIS residual : -0.36394861E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.31469613E-07. + Largest element of DIIS residual : -0.21732282E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.18718606E-07. + Largest element of DIIS residual : -0.15116831E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.12687019E-07. + Largest element of DIIS residual : -0.10856325E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.91338010E-08. + Largest element of DIIS residual : -0.83112601E-08. + Perturbed amplitude equations converged in 29 iterations. + Dominant contributions to perturbed wavefunction: + 48 0 118 0 -0.0904979833 AA + 48 0 122 0 -0.0901997494 AA + 48 0 105 0 -0.0895426153 AA + 48 0 119 0 -0.0735970718 AA + 48 0 120 0 -0.0724307463 AA + 48 0 131 0 -0.0691493403 AA + 43 0 53 0 0.0690111200 AA + 48 0 103 0 -0.0674047051 AA + 23 0 132 0 0.0521383835 AA + 43 0 54 0 -0.0478288695 AA + 48 48 165 122 -0.0463176482 ABAB + 48 48 122 165 -0.0463176482 ABAB + 48 0 115 0 -0.0448258399 AA + 48 48 165 118 -0.0432881229 ABAB + 48 48 118 165 -0.0432881229 ABAB + 46 0 118 0 -0.0399250047 AA + 48 48 165 105 -0.0396166803 ABAB + 48 48 105 165 -0.0396166803 ABAB + 48 48 165 120 -0.0393994616 ABAB + 48 48 120 165 -0.0393994616 ABAB + norm of converged amps 0.74445247009569793 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 12 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 44 is mixed with 2 degenerate partners by the perturbation. + 21 22 + 1 1 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 292928.04 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.46596986E-01. + Largest element of DIIS residual : 0.46596986E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.24242120E-01. + Largest element of DIIS residual : -0.98097014E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.99906837E-02. + Largest element of DIIS residual : 0.83597887E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.39023518E-02. + Largest element of DIIS residual : 0.31236529E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.28526671E-02. + Largest element of DIIS residual : 0.16745777E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.11318743E-02. + Largest element of DIIS residual : -0.65376639E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.38171529E-03. + Largest element of DIIS residual : -0.30172043E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.26607856E-03. + Largest element of DIIS residual : -0.21222869E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.18288266E-03. + Largest element of DIIS residual : -0.15733116E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.12898974E-03. + Largest element of DIIS residual : -0.10858003E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.92595236E-04. + Largest element of DIIS residual : -0.75137672E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.61234395E-04. + Largest element of DIIS residual : -0.46035988E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.37749835E-04. + Largest element of DIIS residual : -0.25874170E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.21383010E-04. + Largest element of DIIS residual : -0.12674756E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.10357553E-04. + Largest element of DIIS residual : -0.66306809E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.56141019E-05. + Largest element of DIIS residual : -0.39036934E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.33115336E-05. + Largest element of DIIS residual : -0.21550080E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.18351740E-05. + Largest element of DIIS residual : -0.16319769E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.13942966E-05. + Largest element of DIIS residual : -0.11894003E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.99130669E-06. + Largest element of DIIS residual : -0.89235154E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.74131476E-06. + Largest element of DIIS residual : -0.59752940E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.49544048E-06. + Largest element of DIIS residual : -0.36929542E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.30377951E-06. + Largest element of DIIS residual : -0.22103339E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.18468076E-06. + Largest element of DIIS residual : -0.11194565E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.93656765E-07. + Largest element of DIIS residual : -0.64030912E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.54456041E-07. + Largest element of DIIS residual : -0.40629211E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.34790653E-07. + Largest element of DIIS residual : -0.27792611E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.23300891E-07. + Largest element of DIIS residual : -0.20444669E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.17202102E-07. + Largest element of DIIS residual : -0.15752308E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.13019597E-07. + Largest element of DIIS residual : -0.11356959E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.94051365E-08. + Largest element of DIIS residual : -0.80059064E-08. + Perturbed Lambda equations converged in 31 iterations. + Dominant contributions to perturbed wavefunction: + 48 48 165 122 -0.0715539204 ABAB + 48 48 122 165 -0.0715539204 ABAB + 48 48 165 118 -0.0688753569 ABAB + 48 48 118 165 -0.0688753569 ABAB + 48 48 165 105 -0.0646059619 ABAB + 48 48 105 165 -0.0646059619 ABAB + 48 48 165 120 -0.0596892788 ABAB + 48 48 120 165 -0.0596892788 ABAB + 48 48 165 131 -0.0564198374 ABAB + 48 48 131 165 -0.0564198374 ABAB + 48 48 165 119 -0.0563927781 ABAB + 48 48 119 165 -0.0563927781 ABAB + 48 0 122 0 -0.0544557356 AA + 43 0 53 0 0.0536366601 AA + 48 0 118 0 -0.0536258741 AA + 48 48 165 103 -0.0491428718 ABAB + 48 48 103 165 -0.0491428718 ABAB + 48 0 105 0 -0.0486387565 AA + 48 45 122 132 -0.0431281724 ABAB + 45 48 132 122 -0.0431281724 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 4) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 76.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 12) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 19) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + dD(ij)/dx contribution from formdxij + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 + 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.6177899903 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 305427.03/ 9636.56 seconds. +--executable xsdcc finished with status 0 in 9636.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.05/ 3.74 seconds. +--executable xanti finished with status 0 in 3.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 46.99/ 2.44 seconds. +--executable xbcktrn finished with status 0 in 2.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0118730229 0.0000000000 + C #2 1 0.0000000000 -0.0042997038 0.0023855122 + C #2 2 0.0000000000 -0.0042997038 -0.0023855122 + C #3 1 0.0000000000 0.0353443885 0.0000000000 + C #3 2 0.0000000000 0.0353443885 0.0000000000 + C #4 0.0000000000 -0.0064156925 0.0000000000 + O #5 1 0.0000000000 -0.0039899199 0.0010269111 + O #5 2 0.0000000000 -0.0039899199 -0.0010269111 + O #6 1 0.0000000000 -0.0302718926 0.0000000000 + O #6 2 0.0000000000 -0.0302718926 0.0000000000 + O #7 0.0000000000 0.0009769250 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.16 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0118730229 + -0.0085994075 0.0047710244 0.0706887771 + -0.0064156925 -0.0079798397 0.0020538223 + -0.0605437852 0.0009769250 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 90.13/ 55.74 seconds. +--executable xvdint finished with status 0 in 55.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3698563 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.9 seconds. + Transformation of remaining indices required 75.0 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 1897169 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.8 seconds. + Transformation of remaining indices required 38.9 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3684370 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.4 seconds. + Transformation of remaining indices required 55.8 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 5) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 5) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.6 seconds. + Construction of required 133.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.36413042E-01. + Largest element of DIIS residual : -0.36413042E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.17500883E-01. + Largest element of DIIS residual : -0.93421727E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.78562126E-02. + Largest element of DIIS residual : -0.65072345E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.46136103E-02. + Largest element of DIIS residual : -0.35221250E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.23931983E-02. + Largest element of DIIS residual : -0.13019297E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.11456276E-02. + Largest element of DIIS residual : 0.49485300E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.43832448E-03. + Largest element of DIIS residual : 0.31496909E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.28499272E-03. + Largest element of DIIS residual : 0.22722356E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.19277019E-03. + Largest element of DIIS residual : 0.17183666E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.14071772E-03. + Largest element of DIIS residual : 0.11134423E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.95210504E-04. + Largest element of DIIS residual : 0.75983570E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.61272452E-04. + Largest element of DIIS residual : 0.40675047E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.33085777E-04. + Largest element of DIIS residual : 0.19683179E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.16079778E-04. + Largest element of DIIS residual : 0.85695974E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.69284537E-05. + Largest element of DIIS residual : 0.44447561E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.38009255E-05. + Largest element of DIIS residual : 0.26944576E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.22975083E-05. + Largest element of DIIS residual : 0.14851910E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.12793122E-05. + Largest element of DIIS residual : 0.12902515E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.10990701E-05. + Largest element of DIIS residual : 0.97066769E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.80359515E-06. + Largest element of DIIS residual : 0.71309751E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.58774740E-06. + Largest element of DIIS residual : 0.40790432E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.33545687E-06. + Largest element of DIIS residual : 0.24675485E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.20261077E-06. + Largest element of DIIS residual : 0.13632453E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.11466648E-06. + Largest element of DIIS residual : 0.60635677E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.51416625E-07. + Largest element of DIIS residual : 0.34685815E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.30106453E-07. + Largest element of DIIS residual : 0.20930744E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.18139711E-07. + Largest element of DIIS residual : 0.14548444E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.12145739E-07. + Largest element of DIIS residual : 0.10974511E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.91998629E-08. + Largest element of DIIS residual : 0.84813016E-08. + Perturbed amplitude equations converged in 29 iterations. + Dominant contributions to perturbed wavefunction: + 43 0 53 0 -0.0690111221 AA + 30 0 165 0 -0.0619748911 AA + 45 0 76 0 -0.0616033779 AA + 45 0 85 0 -0.0614019773 AA + 45 0 59 0 -0.0596634462 AA + 45 0 77 0 -0.0492048921 AA + 43 0 54 0 0.0478288704 AA + 45 0 79 0 -0.0462306541 AA + 45 0 97 0 -0.0460830349 AA + 45 0 55 0 -0.0451572725 AA + 45 0 53 0 0.0370293712 AA + 46 0 100 0 0.0368655038 AA + 30 30 165 100 -0.0340019844 ABAB + 30 30 100 165 -0.0340019844 ABAB + 34 0 165 0 0.0331324538 AA + 46 46 165 100 0.0329723055 ABAB + 46 46 100 165 0.0329723055 ABAB + 45 45 132 85 -0.0327952734 ABAB + 45 45 85 132 -0.0327952734 ABAB + 30 30 166 100 -0.0323769977 ABAB + norm of converged amps 0.60591792111906584 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 3 3 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 12 + 1 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + @GTSPECIN-I, Orbital 44 is mixed with 2 degenerate partners by the perturbation. + 21 22 + 1 1 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 295812.99 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.33084789E-01. + Largest element of DIIS residual : 0.33084789E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.18171082E-01. + Largest element of DIIS residual : -0.79879131E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.70175783E-02. + Largest element of DIIS residual : 0.58787063E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.41515909E-02. + Largest element of DIIS residual : -0.32992886E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.21228180E-02. + Largest element of DIIS residual : 0.12262341E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.10981511E-02. + Largest element of DIIS residual : 0.50956824E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.40332012E-03. + Largest element of DIIS residual : 0.32028089E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.28274622E-03. + Largest element of DIIS residual : 0.23135792E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.20015420E-03. + Largest element of DIIS residual : 0.17034639E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.13864157E-03. + Largest element of DIIS residual : 0.11459384E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.98095437E-04. + Largest element of DIIS residual : 0.75093229E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.60645918E-04. + Largest element of DIIS residual : 0.42495944E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.34570789E-04. + Largest element of DIIS residual : 0.22076612E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.18219284E-04. + Largest element of DIIS residual : 0.10370194E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.83620774E-05. + Largest element of DIIS residual : 0.55479432E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.47150643E-05. + Largest element of DIIS residual : 0.33894601E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.28954869E-05. + Largest element of DIIS residual : 0.20976603E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.17925255E-05. + Largest element of DIIS residual : 0.16757682E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.14369415E-05. + Largest element of DIIS residual : 0.13017964E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.10839188E-05. + Largest element of DIIS residual : 0.10052215E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.83359275E-06. + Largest element of DIIS residual : 0.65137954E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.53915719E-06. + Largest element of DIIS residual : 0.37659005E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.30819704E-06. + Largest element of DIIS residual : 0.21331022E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.17798051E-06. + Largest element of DIIS residual : 0.10579469E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.88785258E-07. + Largest element of DIIS residual : 0.59933053E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.51209325E-07. + Largest element of DIIS residual : 0.40480856E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.34983216E-07. + Largest element of DIIS residual : 0.29251248E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.24582380E-07. + Largest element of DIIS residual : 0.23272597E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.19591709E-07. + Largest element of DIIS residual : 0.18573900E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : 0.15380963E-07. + Largest element of DIIS residual : 0.13672178E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : 0.11308766E-07. + Largest element of DIIS residual : 0.92555377E-08. + Perturbed Lambda equations converged in 31 iterations. + Dominant contributions to perturbed wavefunction: + 43 0 53 0 -0.0536366579 AA + 45 45 132 85 -0.0506916857 ABAB + 45 45 85 132 -0.0506916857 ABAB + 45 45 132 76 -0.0483896658 ABAB + 45 45 76 132 -0.0483896658 ABAB + 45 45 132 59 -0.0456353056 ABAB + 45 45 59 132 -0.0456353056 ABAB + 45 45 132 79 -0.0393397220 ABAB + 45 45 79 132 -0.0393397220 ABAB + 45 45 132 97 -0.0393035635 ABAB + 45 45 97 132 -0.0393035635 ABAB + 30 30 165 100 -0.0391222678 ABAB + 30 30 100 165 -0.0391222678 ABAB + 45 45 132 77 -0.0385664808 ABAB + 45 45 77 132 -0.0385664808 ABAB + 30 30 166 100 -0.0382005525 ABAB + 30 30 100 166 -0.0382005525 ABAB + 46 46 165 100 0.0381141459 ABAB + 46 46 100 165 0.0381141459 ABAB + 46 46 166 100 0.0378525678 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 5) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 16.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 77.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 12) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 8, 19) + @FORMDXIJ-I, Using CC response density for pair ( 9, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000017225 -0.00000005504945 0.00000011761172 -0.00000011816152 + 0.00000009684721 -0.00000005181765 0.00000011677811 -0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000006370623 + 0.00000134177612 -0.00000541781174 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0.00116231280956 0.00076566878775 0.00080964286470 + 0.00000011677811 -0.00000942881392 -0.00002392332976 -0.00000270801276 + -0.00000789566628 -0.00000347517236 0.00002474120642 0.00007405882689 + 0.00000661342142 -0.00007187132549 0.00001111114738 0.00002599823057 + 0.00005912664096 0.00015260683147 0.00089808576413 -0.00051096088355 + 0.00051083282652 0.00289243449369 0.00232719556266 -0.00050187032416 + 0.00240121522879 0.00402064646230 -0.00148410129685 0.00004890436977 + -0.00002323175397 -0.00011346524968 -0.00217364934469 -0.00102265032956 + 0.00314748936252 -0.00183846606072 0.00053193112905 0.00002124173705 + -0.00105808967673 0.00359939458561 0.00002504885887 -0.00000601661329 + -0.00009673880297 -0.00106170839524 -0.00045562679306 0.00170206692625 + -0.00088704292256 0.00008269975000 0.00018137719313 -0.00041334744271 + 0.00211496220597 -0.00001186591982 -0.00000277040261 0.00003681516883 + 0.00036644286907 0.00012311856640 -0.00012802772145 -0.00520296903372 + 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.3088950175 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 308475.93/ 9726.92 seconds. +--executable xsdcc finished with status 0 in 9727.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.85/ 3.55 seconds. +--executable xanti finished with status 0 in 3.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 44.05/ 2.70 seconds. +--executable xbcktrn finished with status 0 in 2.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0059365113 0.0000000000 + C #2 1 0.0000000000 -0.0021498519 -0.0023855121 + C #2 2 0.0000000000 -0.0021498519 0.0023855121 + C #3 1 0.0000000000 -0.0032078463 0.0000000000 + C #3 2 0.0000000000 -0.0032078463 0.0000000000 + C #4 0.0000000000 0.0385522349 0.0000000000 + O #5 1 0.0000000000 -0.0019949600 -0.0010269112 + O #5 2 0.0000000000 -0.0019949600 0.0010269112 + O #6 1 0.0000000000 0.0004884627 0.0000000000 + O #6 2 0.0000000000 0.0004884627 0.0000000000 + O #7 0.0000000000 -0.0307603551 0.0000000000 + + + Evaluation of 2e integral derivatives required 92.35 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0059365113 + -0.0042997038 -0.0047710242 -0.0064156926 + 0.0385522349 -0.0039899200 -0.0020538225 + 0.0009769253 -0.0307603551 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 92.32/ 56.19 seconds. +--executable xvdint finished with status 0 in 56.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 5863714 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 6.0 seconds. + Transformation of remaining indices required 77.4 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3138825 AO integral derivatives were read from file DIIJK. + Transformation of first index required 2.7 seconds. + Transformation of remaining indices required 39.9 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6066653 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.0 seconds. + Transformation of remaining indices required 56.5 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 6) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 6) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 130.2 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.99832056E-01. + Largest element of DIIS residual : -0.99832056E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.72994072E-01. + Largest element of DIIS residual : 0.10101189E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.12360108E-01. + Largest element of DIIS residual : 0.10148390E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.51870754E-02. + Largest element of DIIS residual : 0.34965604E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.41210764E-02. + Largest element of DIIS residual : 0.21710900E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.15197397E-02. + Largest element of DIIS residual : 0.57325960E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.64111091E-03. + Largest element of DIIS residual : 0.32315993E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.24880363E-03. + Largest element of DIIS residual : 0.23115445E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.15713119E-03. + Largest element of DIIS residual : 0.99756019E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.78812742E-04. + Largest element of DIIS residual : 0.60195319E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.41106023E-04. + Largest element of DIIS residual : 0.23765577E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.35680372E-04. + Largest element of DIIS residual : 0.17687936E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.14756392E-04. + Largest element of DIIS residual : 0.45169787E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.10249706E-04. + Largest element of DIIS residual : 0.30098469E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.42139811E-05. + Largest element of DIIS residual : 0.16545268E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.15089985E-05. + Largest element of DIIS residual : -0.77159496E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.99906697E-06. + Largest element of DIIS residual : -0.44516178E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.38066234E-06. + Largest element of DIIS residual : -0.34572155E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.22326693E-06. + Largest element of DIIS residual : -0.11731861E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.88794184E-07. + Largest element of DIIS residual : -0.53331167E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.49558255E-07. + Largest element of DIIS residual : 0.13444513E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.13927012E-07. + Largest element of DIIS residual : 0.91191160E-08. + Perturbed amplitude equations converged in 22 iterations. + Dominant contributions to perturbed wavefunction: + 19 0 132 0 0.0873707036 AA + 30 0 165 0 0.0873707036 AA + 48 0 102 0 0.0692187944 AA + 45 0 52 0 0.0692187944 AA + 41 0 51 0 0.0685817943 AA + 46 0 100 0 0.0685817943 AA + 42 0 53 0 -0.0530588051 AA + 34 0 165 0 0.0491534153 AA + 23 0 132 0 0.0491534151 AA + 45 0 50 0 0.0405404157 AA + 48 0 99 0 0.0405404157 AA + 21 0 132 0 -0.0391125956 AA + 33 0 165 0 -0.0391125956 AA + 48 0 100 0 0.0360037938 AA + 45 0 51 0 0.0360037938 AA + 30 0 166 0 0.0353763314 AA + 19 0 135 0 0.0353763314 AA + 47 0 102 0 0.0348512273 AA + 43 0 52 0 0.0348512273 AA + 42 0 54 0 0.0313956837 AA + norm of converged amps 0.65299401363729281 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 17 is mixed with 1 degenerate partners by the perturbation. + 6 + 3 + @GTSPECIN-I, Orbital 18 is mixed with 2 degenerate partners by the perturbation. + 6 8 + 3 3 + @GTSPECIN-I, Orbital 19 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 20 is mixed with 1 degenerate partners by the perturbation. + 7 + 3 + @GTSPECIN-I, Orbital 21 is mixed with 2 degenerate partners by the perturbation. + 7 9 + 3 3 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 31 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 1 2 + 4 4 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 12 + 1 + @GTSPECIN-I, Orbital 40 is mixed with 2 degenerate partners by the perturbation. + 17 18 + 1 1 + @GTSPECIN-I, Orbital 41 is mixed with 3 degenerate partners by the perturbation. + 19 20 21 + 1 1 1 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 18 + 1 + @GTSPECIN-I, Orbital 43 is mixed with 2 degenerate partners by the perturbation. + 19 21 + 1 1 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 46 is mixed with 3 degenerate partners by the perturbation. + 7 8 10 + 2 2 2 + @GTSPECIN-I, Orbital 47 is mixed with 2 degenerate partners by the perturbation. + 7 10 + 2 2 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 371323.31 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.10467268E+00. + Largest element of DIIS residual : -0.10467268E+00. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.72007521E-01. + Largest element of DIIS residual : 0.87906714E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.84508065E-02. + Largest element of DIIS residual : 0.77237610E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.42880536E-02. + Largest element of DIIS residual : -0.37088431E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.27062285E-02. + Largest element of DIIS residual : 0.18782288E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.15624860E-02. + Largest element of DIIS residual : -0.61225814E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.46550502E-03. + Largest element of DIIS residual : 0.28083085E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.21561564E-03. + Largest element of DIIS residual : 0.19429132E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.11833292E-03. + Largest element of DIIS residual : 0.86777527E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.69979519E-04. + Largest element of DIIS residual : 0.53495791E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.39776093E-04. + Largest element of DIIS residual : 0.21698254E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.26414541E-04. + Largest element of DIIS residual : 0.14368654E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.12285789E-04. + Largest element of DIIS residual : 0.73648378E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.84169092E-05. + Largest element of DIIS residual : 0.31652737E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.47428171E-05. + Largest element of DIIS residual : 0.29825632E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.15881226E-05. + Largest element of DIIS residual : 0.10596621E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.14183358E-05. + Largest element of DIIS residual : 0.69535399E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.52634595E-06. + Largest element of DIIS residual : 0.55516949E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.40239748E-06. + Largest element of DIIS residual : 0.31996380E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.24328575E-06. + Largest element of DIIS residual : 0.16107940E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.12237427E-06. + Largest element of DIIS residual : 0.58404284E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.79736144E-07. + Largest element of DIIS residual : 0.53145887E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.26985577E-07. + Largest element of DIIS residual : 0.15020492E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.26782662E-07. + Largest element of DIIS residual : 0.17961016E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.50494293E-08. + Largest element of DIIS residual : 0.54417296E-08. + Perturbed Lambda equations converged in 25 iterations. + Dominant contributions to perturbed wavefunction: + 48 34 165 165 -0.0451500331 ABAB + 34 48 165 165 -0.0451500331 ABAB + 45 23 132 132 -0.0451500331 ABAB + 23 45 132 132 -0.0451500331 ABAB + 19 0 132 0 0.0412378437 AA + 30 0 165 0 0.0412378437 AA + 42 0 53 0 -0.0403150724 AA + 48 48 165 100 0.0401467839 ABAB + 48 48 100 165 0.0401467839 ABAB + 45 45 132 51 0.0401467839 ABAB + 45 45 51 132 0.0401467839 ABAB + 48 0 102 0 0.0381184704 AA + 45 0 52 0 0.0381184704 AA + 45 34 132 165 -0.0343675538 ABAB + 34 45 165 132 -0.0343675538 ABAB + 48 23 165 132 -0.0343675538 ABAB + 23 48 132 165 -0.0343675538 ABAB + 40 0 53 0 0.0322272666 AA + 34 0 165 0 0.0314056052 AA + 23 0 132 0 0.0314056051 AA + First-order density matrix is being calculated (Symmetry block 3, perturbation 6) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.7 seconds. + Calculation of the contributions of to dI(a,b)/dx required 78.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 12) + @FORMDXIJ-I, Using CC response density for pair ( 6, 17) + @FORMDXIJ-I, Using CC response density for pair ( 6, 18) + @FORMDXIJ-I, Using CC response density for pair ( 7, 19) + @FORMDXIJ-I, Using CC response density for pair ( 7, 20) + @FORMDXIJ-I, Using CC response density for pair ( 7, 21) + @FORMDXIJ-I, Using CC response density for pair ( 8, 18) + @FORMDXIJ-I, Using CC response density for pair ( 9, 19) + @FORMDXIJ-I, Using CC response density for pair ( 9, 21) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 1, 7) + @FORMDXIJ-I, Using CC response density for pair ( 1, 8) + @FORMDXIJ-I, Using CC response density for pair ( 1, 10) + @FORMDXIJ-I, Using CC response density for pair ( 2, 7) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 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0.00000519308960 -0.00002825817416 + -0.00000000578077 0.00004296781677 -0.00024570705645 -0.00000000000052 + 0.00312861647303 -0.00046202418797 -0.00000000002434 -0.00121245924678 + -0.00000000037329 0.00155814617902 -0.00112249625734 0.00000000035791 + -0.00000000000330 -0.00000000000951 0.00837040177066 0.00000000000076 + -0.00000000000000 -0.00000000000000 -0.00002848639126 -0.00000000000000 + -0.00000436295848 -0.00000000008641 0.00000000000001 0.00006307248452 + 0.00000000848550 -0.00000000000010 0.00071374591263 0.00000000000001 + -0.00000000001989 0.00037055076836 -0.00000000000032 -0.00036599229205 + -0.00000000001013 0.00000000001377 0.00817253360241 0.00149227811482 + -0.00176930760558 0.00000000000071 -0.00643426194315 0.00000861567671 + 0.00001748175004 -0.00002209918460 -0.00045416899062 0.00026157306192 + -0.00008194853920 0.02049877889105 -0.00088414137621 -0.00000000000512 + -0.01208147959127 -0.00029777738140 0.00000068577397 -0.00001576374710 + -0.00005816523383 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 1.2154130548 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 381375.98/ 11996.04 seconds. +--executable xsdcc finished with status 0 in 11996.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.90/ 3.86 seconds. +--executable xanti finished with status 0 in 3.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 39.30/ 1.98 seconds. +--executable xbcktrn finished with status 0 in 2.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0267819408 0.0000000000 + C #2 1 0.0000000000 -0.0602753234 0.0000000000 + C #2 2 0.0000000000 -0.0602753234 -0.0000000000 + C #3 1 0.0000000000 0.0036181143 0.0000000000 + C #3 2 0.0000000000 0.0036181143 0.0000000000 + C #4 0.0000000000 0.0036181143 0.0000000000 + O #5 1 0.0000000000 0.0416740441 -0.0000000000 + O #5 2 0.0000000000 0.0416740441 0.0000000000 + O #6 1 0.0000000000 -0.0001445750 0.0000000000 + O #6 2 0.0000000000 -0.0001445750 0.0000000000 + O #7 0.0000000000 -0.0001445750 0.0000000000 + + + Evaluation of 2e integral derivatives required 91.18 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0267819408 + -0.1205506468 0.0000000000 0.0072362286 + 0.0036181143 0.0833480882 -0.0000000000 + -0.0002891500 -0.0001445750 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 91.16/ 55.83 seconds. +--executable xvdint finished with status 0 in 55.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 5820282 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 6.0 seconds. + Transformation of remaining indices required 76.2 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3111380 AO integral derivatives were read from file DIIJK. + Transformation of first index required 2.7 seconds. + Transformation of remaining indices required 39.9 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 5984775 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.1 seconds. + Transformation of remaining indices required 57.3 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 7) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 7) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 134.2 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12394467E-01. + Largest element of DIIS residual : -0.12394467E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.65388547E-02. + Largest element of DIIS residual : -0.47606538E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.26110551E-02. + Largest element of DIIS residual : -0.27791016E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14551635E-02. + Largest element of DIIS residual : -0.13362153E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.11770917E-02. + Largest element of DIIS residual : -0.10817758E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.85690244E-03. + Largest element of DIIS residual : -0.68014021E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.58762588E-03. + Largest element of DIIS residual : -0.48209444E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.38366163E-03. + Largest element of DIIS residual : -0.22926732E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.19923298E-03. + Largest element of DIIS residual : -0.12274438E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.10303561E-03. + Largest element of DIIS residual : -0.56685432E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.45854486E-04. + Largest element of DIIS residual : -0.27226800E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.24508637E-04. + Largest element of DIIS residual : -0.15999592E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.12925207E-04. + Largest element of DIIS residual : -0.10984141E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.95276018E-05. + Largest element of DIIS residual : -0.75157232E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.63727804E-05. + Largest element of DIIS residual : -0.58038100E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.47986216E-05. + Largest element of DIIS residual : -0.39025070E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.33382049E-05. + Largest element of DIIS residual : -0.25789299E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.21127569E-05. + Largest element of DIIS residual : -0.15573243E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.13077508E-05. + Largest element of DIIS residual : -0.78521039E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.65761046E-06. + Largest element of DIIS residual : -0.46169124E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.38225046E-06. + Largest element of DIIS residual : -0.22594751E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.19631907E-06. + Largest element of DIIS residual : -0.16880748E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.13963320E-06. + Largest element of DIIS residual : -0.10986009E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.92743500E-07. + Largest element of DIIS residual : -0.85002788E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.70609652E-07. + Largest element of DIIS residual : -0.62927311E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.52067561E-07. + Largest element of DIIS residual : -0.43523841E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.36398916E-07. + Largest element of DIIS residual : -0.26366091E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.21841775E-07. + Largest element of DIIS residual : -0.16243396E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13723575E-07. + Largest element of DIIS residual : -0.95623114E-08. + Perturbed amplitude equations converged in 29 iterations. + Dominant contributions to perturbed wavefunction: + 22 0 132 0 0.0446601690 AA + 45 0 57 0 0.0236724946 AA + 45 0 54 0 0.0206590193 AA + 45 0 84 0 -0.0201021714 AA + 43 0 53 0 -0.0199233212 AA + 45 0 53 0 -0.0191067104 AA + 30 0 165 0 -0.0184864456 AA + 19 0 132 0 0.0184863756 AA + 45 0 96 0 -0.0181519056 AA + 21 0 135 0 0.0164169915 AA + 33 0 166 0 -0.0164169757 AA + 45 0 93 0 0.0141111640 AA + 18 0 132 0 -0.0128049836 AA + 22 0 135 0 0.0119901214 AA + 41 21 132 135 0.0102332305 ABAB + 21 41 135 132 0.0102332305 ABAB + 43 21 135 135 -0.0099174340 ABAB + 21 43 135 135 -0.0099174340 ABAB + 45 45 132 53 0.0097889104 ABAB + 45 45 53 132 0.0097889104 ABAB + norm of converged amps 0.34063612360255885 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 242444.83 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.11566668E-01. + Largest element of DIIS residual : -0.11566668E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.55106636E-02. + Largest element of DIIS residual : -0.43446268E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.22852899E-02. + Largest element of DIIS residual : -0.22618977E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14953800E-02. + Largest element of DIIS residual : -0.12932785E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.11801059E-02. + Largest element of DIIS residual : -0.11123269E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.82709433E-03. + Largest element of DIIS residual : -0.64890762E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.58094557E-03. + Largest element of DIIS residual : -0.47319103E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.37146690E-03. + Largest element of DIIS residual : -0.21717700E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.18837522E-03. + Largest element of DIIS residual : -0.11197345E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.94508690E-04. + Largest element of DIIS residual : -0.54755667E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.43142544E-04. + Largest element of DIIS residual : -0.23522401E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.21847464E-04. + Largest element of DIIS residual : -0.15480585E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.12333911E-04. + Largest element of DIIS residual : -0.10433148E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.90998533E-05. + Largest element of DIIS residual : -0.75096799E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.64050938E-05. + Largest element of DIIS residual : -0.59708424E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.49075538E-05. + Largest element of DIIS residual : -0.41702156E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.35711205E-05. + Largest element of DIIS residual : -0.28797251E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.23584060E-05. + Largest element of DIIS residual : -0.17071265E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.14311799E-05. + Largest element of DIIS residual : -0.87412228E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.73099711E-06. + Largest element of DIIS residual : -0.49053121E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.40441546E-06. + Largest element of DIIS residual : -0.24547873E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.21351647E-06. + Largest element of DIIS residual : -0.17837203E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.14780896E-06. + Largest element of DIIS residual : -0.12232411E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.10318768E-06. + Largest element of DIIS residual : -0.95729259E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.79913488E-07. + Largest element of DIIS residual : -0.73230221E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.60646482E-07. + Largest element of DIIS residual : -0.51820122E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.43321849E-07. + Largest element of DIIS residual : -0.32423730E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.26902474E-07. + Largest element of DIIS residual : -0.20410352E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.17173092E-07. + Largest element of DIIS residual : -0.11534652E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.96664209E-08. + Largest element of DIIS residual : -0.62695845E-08. + Perturbed Lambda equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 22 0 132 0 0.0309872957 AA + 45 0 53 0 -0.0200887378 AA + 45 0 57 0 0.0176644277 AA + 45 0 54 0 0.0168820435 AA + 43 0 53 0 -0.0147412306 AA + 45 45 132 53 0.0136772802 ABAB + 45 45 53 132 0.0136772802 ABAB + 45 0 96 0 -0.0135800505 AA + 22 0 135 0 0.0133034195 AA + 45 0 84 0 -0.0127654346 AA + 45 45 132 84 -0.0120441041 ABAB + 45 45 84 132 -0.0120441041 ABAB + 41 21 132 135 0.0114137684 ABAB + 21 41 135 132 0.0114137684 ABAB + 43 21 135 135 -0.0112667569 ABAB + 21 43 135 135 -0.0112667569 ABAB + 46 33 100 100 -0.0109142439 ABAB + 33 46 100 100 -0.0109142439 ABAB + 43 21 135 134 -0.0109086565 ABAB + 21 43 134 135 -0.0109086565 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 7) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 75.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 8, 19) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + -0.00000000000038 -0.00000000000004 -0.00000002180533 0.00000000000001 + 0.00000004471100 -0.00000000000003 0.00000006653652 -0.00000000000000 + -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000001084 + 0.00000000000111 -0.00000015037084 -0.00000000000012 -0.00000087265552 + -0.00000000000031 -0.00000374537722 -0.00000000000000 0.00000000000000 + -0.00000000000000 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000087 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 254906.01/ 8058.18 seconds. +--executable xsdcc finished with status 0 in 8058.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.72/ 3.88 seconds. +--executable xanti finished with status 0 in 3.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 48.44/ 2.20 seconds. +--executable xbcktrn finished with status 0 in 2.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000002 0.0000000000 + C #2 1 0.0000000000 -0.0000000001 -0.0272295272 + C #2 2 0.0000000000 -0.0000000001 0.0272295272 + C #3 1 0.0000000000 0.0001382803 0.0000000000 + C #3 2 0.0000000000 0.0001382803 0.0000000000 + C #4 0.0000000000 -0.0002765605 0.0000000000 + O #5 1 0.0000000000 -0.0000000000 0.0327944465 + O #5 2 0.0000000000 -0.0000000000 -0.0327944465 + O #6 1 0.0000000000 0.0000057460 0.0000000000 + O #6 2 0.0000000000 0.0000057460 0.0000000000 + O #7 0.0000000000 -0.0000114919 0.0000000000 + + + Evaluation of 2e integral derivatives required 89.81 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000002 + -0.0000000001 -0.0544590545 0.0002765606 + -0.0002765605 -0.0000000001 0.0655888930 + 0.0000114919 -0.0000114919 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 89.79/ 55.90 seconds. +--executable xvdint finished with status 0 in 55.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 5016011 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 5.1 seconds. + Transformation of remaining indices required 77.4 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3604264 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.2 seconds. + Transformation of remaining indices required 40.5 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 6932826 AO integral derivatives were read from file DIJIK. + Transformation of first index required 7.9 seconds. + Transformation of remaining indices required 57.8 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 8) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 8) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 129.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.20112277E-01. + Largest element of DIIS residual : 0.20112277E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.10959385E-01. + Largest element of DIIS residual : -0.56436561E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.43561722E-02. + Largest element of DIIS residual : -0.30736146E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.13045792E-02. + Largest element of DIIS residual : -0.99884431E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.12695800E-02. + Largest element of DIIS residual : -0.78912924E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.41932273E-03. + Largest element of DIIS residual : 0.21211816E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.24305510E-03. + Largest element of DIIS residual : -0.15077165E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.99165294E-04. + Largest element of DIIS residual : 0.78375742E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.64122156E-04. + Largest element of DIIS residual : 0.54259575E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.45778995E-04. + Largest element of DIIS residual : 0.36171702E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.29948564E-04. + Largest element of DIIS residual : 0.23994578E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.19911263E-04. + Largest element of DIIS residual : 0.15043613E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.12535214E-04. + Largest element of DIIS residual : 0.92990865E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.77036553E-05. + Largest element of DIIS residual : 0.49993377E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.42063313E-05. + Largest element of DIIS residual : 0.30225923E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.25246123E-05. + Largest element of DIIS residual : 0.18524076E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.15590733E-05. + Largest element of DIIS residual : 0.10442214E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.87657370E-06. + Largest element of DIIS residual : 0.75120871E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.62761094E-06. + Largest element of DIIS residual : 0.43124432E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.35939042E-06. + Largest element of DIIS residual : 0.27683893E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.22912186E-06. + Largest element of DIIS residual : 0.16566665E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.13786821E-06. + Largest element of DIIS residual : 0.10950924E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.90790683E-07. + Largest element of DIIS residual : 0.63928088E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.53481631E-07. + Largest element of DIIS residual : 0.36978117E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.30923641E-07. + Largest element of DIIS residual : 0.23447110E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.19716479E-07. + Largest element of DIIS residual : 0.13970233E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.11738912E-07. + Largest element of DIIS residual : 0.94858691E-08. + Perturbed amplitude equations converged in 27 iterations. + Dominant contributions to perturbed wavefunction: + 30 0 165 0 -0.0222863823 AA + 19 0 132 0 -0.0199615240 AA + 21 0 135 0 0.0166996570 AA + 48 0 122 0 0.0166053423 AA + 30 30 166 100 -0.0164907153 ABAB + 30 30 100 166 -0.0164907153 ABAB + 46 46 165 100 0.0158277626 ABAB + 46 46 100 165 0.0158277626 ABAB + 46 0 100 0 0.0157989317 AA + 30 30 165 100 -0.0157164007 ABAB + 30 30 100 165 -0.0157164007 ABAB + 48 0 129 0 0.0154964129 AA + 22 0 132 0 -0.0146346606 AA + 30 0 166 0 -0.0145449708 AA + 22 0 134 0 -0.0142238149 AA + 46 46 166 100 0.0132802435 ABAB + 46 46 100 166 0.0132802435 ABAB + 48 0 102 0 -0.0131708869 AA + 47 0 102 0 -0.0117513194 AA + 43 0 52 0 -0.0115407318 AA + norm of converged amps 0.32976361283888739 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 22 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 12 + 1 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 22 + 1 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 257199.25 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.19140851E-01. + Largest element of DIIS residual : -0.19140851E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.69556528E-02. + Largest element of DIIS residual : 0.47375224E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.51941555E-02. + Largest element of DIIS residual : -0.35242540E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.14752046E-02. + Largest element of DIIS residual : 0.11692790E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.14050273E-02. + Largest element of DIIS residual : -0.83545487E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.66079030E-03. + Largest element of DIIS residual : 0.36478387E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.21471520E-03. + Largest element of DIIS residual : -0.14279164E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.13217270E-03. + Largest element of DIIS residual : 0.77614932E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.63189799E-04. + Largest element of DIIS residual : 0.53841024E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.45669383E-04. + Largest element of DIIS residual : 0.38432932E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.31746422E-04. + Largest element of DIIS residual : 0.25010452E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.20801233E-04. + Largest element of DIIS residual : 0.16007791E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.13402889E-04. + Largest element of DIIS residual : 0.99492765E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.82423928E-05. + Largest element of DIIS residual : 0.54509366E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.46030569E-05. + Largest element of DIIS residual : 0.31491717E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.26313986E-05. + Largest element of DIIS residual : 0.20074648E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.16868030E-05. + Largest element of DIIS residual : 0.11385178E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.95591031E-06. + Largest element of DIIS residual : 0.80669122E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.67192440E-06. + Largest element of DIIS residual : 0.49691341E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.41522450E-06. + Largest element of DIIS residual : 0.33820218E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.28047331E-06. + Largest element of DIIS residual : 0.19936473E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.16609254E-06. + Largest element of DIIS residual : 0.12419282E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.10327621E-06. + Largest element of DIIS residual : 0.75268219E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.62908967E-07. + Largest element of DIIS residual : 0.41826738E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.35031835E-07. + Largest element of DIIS residual : 0.26583519E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.22290828E-07. + Largest element of DIIS residual : 0.16576013E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.13923760E-07. + Largest element of DIIS residual : 0.11226877E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.93566428E-08. + Largest element of DIIS residual : 0.76222067E-08. + Perturbed Lambda equations converged in 28 iterations. + Dominant contributions to perturbed wavefunction: + 30 30 166 100 -0.0194720979 ABAB + 30 30 100 166 -0.0194720979 ABAB + 46 46 165 100 0.0184246376 ABAB + 46 46 100 165 0.0184246376 ABAB + 30 30 165 100 -0.0183647815 ABAB + 30 30 100 165 -0.0183647815 ABAB + 46 46 166 100 0.0155838757 ABAB + 46 46 100 166 0.0155838757 ABAB + 22 0 134 0 -0.0140584089 AA + 41 41 132 51 0.0128690775 ABAB + 41 41 51 132 0.0128690775 ABAB + 19 19 135 51 -0.0122526897 ABAB + 19 19 51 135 -0.0122526897 ABAB + 41 41 135 51 0.0117721230 ABAB + 41 41 51 135 0.0117721230 ABAB + 19 19 132 51 -0.0117628831 ABAB + 19 19 51 132 -0.0117628831 ABAB + 48 0 129 0 0.0112609370 AA + 30 19 166 51 -0.0111293713 ABAB + 19 30 51 166 -0.0111293713 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 8) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.6 seconds. + Calculation of the contributions of to dI(a,b)/dx required 77.3 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC response density for pair ( 3, 7) + @FORMDXIJ-I, Using CC response density for pair ( 5, 12) + @FORMDXIJ-I, Using CC response density for pair ( 10, 22) + @FORMDXIJ-I, Using CC response density for pair ( 2, 10) + dD(ij)/dx contribution from formdxij + 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 + 0.00000000046670 -0.00000001679804 0.00000000858828 0.00000000180086 + -0.00000000008236 0.00000002299614 0.00000003224090 0.00000000000000 + -0.00000000000000 -0.00000000000000 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 268458.34/ 8473.92 seconds. +--executable xsdcc finished with status 0 in 8474.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.52/ 3.73 seconds. +--executable xanti finished with status 0 in 3.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 40.46/ 1.97 seconds. +--executable xbcktrn finished with status 0 in 2.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 -0.0081513039 0.0000000000 + C #2 1 0.0000000000 -0.0007040955 -0.0004153583 + C #2 2 0.0000000000 -0.0007040955 0.0004153583 + C #3 1 0.0000000000 -0.0268119972 0.0000000000 + C #3 2 0.0000000000 -0.0268119972 0.0000000000 + C #4 0.0000000000 -0.0006562902 0.0000000000 + O #5 1 0.0000000000 0.0004283100 -0.0000514960 + O #5 2 0.0000000000 0.0004283100 0.0000514960 + O #6 1 0.0000000000 0.0315184776 0.0000000000 + O #6 2 0.0000000000 0.0315184776 0.0000000000 + O #7 0.0000000000 -0.0000537956 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.74 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0081513039 + -0.0014081910 -0.0008307167 -0.0536239944 + -0.0006562902 0.0008566199 -0.0001029920 + 0.0630369552 -0.0000537956 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 90.72/ 55.82 seconds. +--executable xvdint finished with status 0 in 55.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3437309 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.9 seconds. + Transformation of remaining indices required 75.6 seconds. + 53006591 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 1729675 AO integral derivatives were read from file DIIJK. + Transformation of first index required 1.7 seconds. + Transformation of remaining indices required 40.4 seconds. + 32035894 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3228007 AO integral derivatives were read from file DIJIK. + Transformation of first index required 4.0 seconds. + Transformation of remaining indices required 58.2 seconds. + 64071788 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 3, perturbation 9) + First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 9) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 131.4 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.21759366E-01. + Largest element of DIIS residual : -0.21759366E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.11100081E-01. + Largest element of DIIS residual : -0.11241467E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.10237623E-01. + Largest element of DIIS residual : -0.85463364E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.59314467E-02. + Largest element of DIIS residual : -0.42145413E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.28460149E-02. + Largest element of DIIS residual : -0.10919089E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.12878483E-02. + Largest element of DIIS residual : -0.41356033E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.21250653E-03. + Largest element of DIIS residual : 0.19961484E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.20372471E-03. + Largest element of DIIS residual : -0.15617546E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.10188775E-03. + Largest element of DIIS residual : -0.68132958E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.54414148E-04. + Largest element of DIIS residual : -0.40571114E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.33406398E-04. + Largest element of DIIS residual : -0.28061281E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.21769111E-04. + Largest element of DIIS residual : -0.18470619E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.15340758E-04. + Largest element of DIIS residual : -0.10639444E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.88390643E-05. + Largest element of DIIS residual : -0.71353186E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.60144797E-05. + Largest element of DIIS residual : -0.44983496E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.37581281E-05. + Largest element of DIIS residual : -0.29168638E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.24663139E-05. + Largest element of DIIS residual : -0.16162268E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.13517797E-05. + Largest element of DIIS residual : -0.11128326E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.92914688E-06. + Largest element of DIIS residual : -0.69843840E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.58329530E-06. + Largest element of DIIS residual : -0.38292105E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.31590640E-06. + Largest element of DIIS residual : -0.23839319E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.19979141E-06. + Largest element of DIIS residual : -0.15305776E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.12723998E-06. + Largest element of DIIS residual : -0.10186383E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.85522212E-07. + Largest element of DIIS residual : -0.58605598E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.49144397E-07. + Largest element of DIIS residual : -0.42769353E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.35828551E-07. + Largest element of DIIS residual : -0.25946002E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.21770896E-07. + Largest element of DIIS residual : -0.15666176E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.12958937E-07. + Largest element of DIIS residual : -0.94458598E-08. + Perturbed amplitude equations converged in 28 iterations. + Dominant contributions to perturbed wavefunction: + 44 0 53 0 -0.1031399108 AA + 44 0 54 0 0.0596950019 AA + 44 0 57 0 0.0363942648 AA + 21 0 135 0 0.0326445857 AA + 45 44 132 53 0.0311585397 ABAB + 44 45 53 132 0.0311585397 ABAB + 48 44 165 53 0.0300729817 ABAB + 44 48 53 165 0.0300729817 ABAB + 44 0 56 0 -0.0259156189 AA + 44 0 65 0 -0.0251925183 AA + 22 0 134 0 -0.0238051418 AA + 43 0 51 0 -0.0213612117 AA + 43 0 52 0 -0.0208881132 AA + 44 34 53 102 0.0189685529 ABAB + 34 44 102 53 0.0189685529 ABAB + 44 0 68 0 0.0177786660 AA + 44 21 135 134 -0.0177168975 ABAB + 21 44 134 135 -0.0177168975 ABAB + 44 21 134 135 -0.0176229914 ABAB + 21 44 135 134 -0.0176229914 ABAB + norm of converged amps 0.42395064223374468 + special occupied indices: + @GTSPECIN-I, Orbital 4 is mixed with 1 degenerate partners by the perturbation. + 2 + 3 + @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. + 3 + 3 + @GTSPECIN-I, Orbital 12 is mixed with 1 degenerate partners by the perturbation. + 5 + 3 + @GTSPECIN-I, Orbital 36 is mixed with 1 degenerate partners by the perturbation. + 4 + 1 + @GTSPECIN-I, Orbital 37 is mixed with 1 degenerate partners by the perturbation. + 7 + 1 + @GTSPECIN-I, Orbital 39 is mixed with 1 degenerate partners by the perturbation. + 12 + 1 + Memory requirement in dtrp1rhfd 50026493 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 241032.88 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.23236003E-01. + Largest element of DIIS residual : -0.23236003E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.87894265E-02. + Largest element of DIIS residual : -0.84681208E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.90500483E-02. + Largest element of DIIS residual : -0.72843713E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.51750172E-02. + Largest element of DIIS residual : -0.41673389E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.25878263E-02. + Largest element of DIIS residual : -0.80464920E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.13124216E-02. + Largest element of DIIS residual : -0.42943870E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.21387844E-03. + Largest element of DIIS residual : -0.18772753E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.17607753E-03. + Largest element of DIIS residual : -0.13232156E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.95519034E-04. + Largest element of DIIS residual : -0.67155770E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.49864017E-04. + Largest element of DIIS residual : -0.41469950E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.34314582E-04. + Largest element of DIIS residual : -0.26398247E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.21872522E-04. + Largest element of DIIS residual : -0.18549388E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.15482958E-04. + Largest element of DIIS residual : -0.11831155E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.98120336E-05. + Largest element of DIIS residual : -0.72497842E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.61085823E-05. + Largest element of DIIS residual : -0.45219243E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.37827296E-05. + Largest element of DIIS residual : -0.28978909E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.24398038E-05. + Largest element of DIIS residual : -0.17283659E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.14477041E-05. + Largest element of DIIS residual : -0.12006000E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.99856215E-06. + Largest element of DIIS residual : -0.81704289E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.68193070E-06. + Largest element of DIIS residual : -0.55144651E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.45646157E-06. + Largest element of DIIS residual : -0.35373954E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.29584154E-06. + Largest element of DIIS residual : -0.24513180E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.20423415E-06. + Largest element of DIIS residual : -0.16938273E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.14190604E-06. + Largest element of DIIS residual : -0.10041463E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.84229905E-07. + Largest element of DIIS residual : -0.67295480E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.56229706E-07. + Largest element of DIIS residual : -0.43243779E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.36254799E-07. + Largest element of DIIS residual : -0.26527831E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.22001295E-07. + Largest element of DIIS residual : -0.17551827E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.14657743E-07. + Largest element of DIIS residual : -0.12469709E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.10352059E-07. + Largest element of DIIS residual : -0.81825076E-08. + Perturbed Lambda equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 44 0 53 0 -0.0804454256 AA + 44 0 54 0 0.0478196425 AA + 45 44 132 53 0.0401337017 ABAB + 44 45 53 132 0.0401337017 ABAB + 48 44 165 53 0.0389722777 ABAB + 44 48 53 165 0.0389722777 ABAB + 44 0 57 0 0.0273284855 AA + 44 34 53 102 0.0231038496 ABAB + 34 44 102 53 0.0231038496 ABAB + 44 0 65 0 -0.0212991925 AA + 45 44 132 54 -0.0211850745 ABAB + 44 45 54 132 -0.0211850745 ABAB + 44 21 135 134 -0.0206910668 ABAB + 21 44 134 135 -0.0206910668 ABAB + 44 21 134 135 -0.0202156141 ABAB + 21 44 135 134 -0.0202156141 ABAB + 44 22 53 53 -0.0201296328 ABAB + 22 44 53 53 -0.0201296328 ABAB + 44 23 53 52 0.0199827658 ABAB + 23 44 52 53 0.0199827658 ABAB + First-order density matrix is being calculated (Symmetry block 3, perturbation 9) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 15.9 seconds. + Calculation of the contributions of to dI(a,b)/dx required 77.5 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 2, 4) + @FORMDXIJ-I, Using CC 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0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.1301349874 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 252867.50/ 7980.74 seconds. +--executable xsdcc finished with status 0 in 7980.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.99/ 3.56 seconds. +--executable xanti finished with status 0 in 3.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 46.88/ 2.37 seconds. +--executable xbcktrn finished with status 0 in 2.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 -0.0040756520 0.0000000000 + C #2 1 0.0000000000 -0.0003520475 0.0004153584 + C #2 2 0.0000000000 -0.0003520475 -0.0004153584 + C #3 1 0.0000000000 -0.0003281448 0.0000000000 + C #3 2 0.0000000000 -0.0003281448 0.0000000000 + C #4 0.0000000000 -0.0264838516 0.0000000000 + O #5 1 0.0000000000 0.0002141544 0.0000514961 + O #5 2 0.0000000000 0.0002141544 -0.0000514961 + O #6 1 0.0000000000 -0.0000268978 0.0000000000 + O #6 2 0.0000000000 -0.0000268978 0.0000000000 + O #7 0.0000000000 0.0315453752 0.0000000000 + + + Evaluation of 2e integral derivatives required 89.22 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0040756520 + -0.0007040951 0.0008307169 -0.0006562896 + -0.0264838516 0.0004283087 0.0001029922 + -0.0000537957 0.0315453752 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 89.20/ 56.00 seconds. +--executable xvdint finished with status 0 in 56.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3792610 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.4 seconds. + Transformation of remaining indices required 44.7 seconds. + 36007213 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3934146 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.7 seconds. + Transformation of remaining indices required 52.2 seconds. + 37189108 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 7752218 AO integral derivatives were read from file DIJIK. + Transformation of first index required 9.1 seconds. + Transformation of remaining indices required 58.1 seconds. + 74378216 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 4, perturbation 1) + First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 1) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.3 seconds. + Construction of required 129.8 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.40242751E-01. + Largest element of DIIS residual : 0.40242751E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.16926899E-01. + Largest element of DIIS residual : 0.14479369E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.12750422E-01. + Largest element of DIIS residual : 0.10065076E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.70294163E-02. + Largest element of DIIS residual : 0.50505898E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.33906624E-02. + Largest element of DIIS residual : 0.14393626E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.14617382E-02. + Largest element of DIIS residual : 0.42670724E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.37387107E-03. + Largest element of DIIS residual : -0.23313324E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.20521302E-03. + Largest element of DIIS residual : 0.16122636E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.10641567E-03. + Largest element of DIIS residual : 0.74966543E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.84320011E-04. + Largest element of DIIS residual : 0.72623164E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.40915868E-04. + Largest element of DIIS residual : 0.27702752E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.31101405E-04. + Largest element of DIIS residual : 0.19606201E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.13171146E-04. + Largest element of DIIS residual : -0.66943328E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.75492923E-05. + Largest element of DIIS residual : -0.49830578E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.45492381E-05. + Largest element of DIIS residual : -0.40313229E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.30631675E-05. + Largest element of DIIS residual : -0.23984377E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.20861935E-05. + Largest element of DIIS residual : -0.15684446E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.12509414E-05. + Largest element of DIIS residual : -0.10072283E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.85098316E-06. + Largest element of DIIS residual : -0.50829150E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.45908478E-06. + Largest element of DIIS residual : -0.30595619E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.26282234E-06. + Largest element of DIIS residual : -0.12797631E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.12013960E-06. + Largest element of DIIS residual : -0.75341733E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.60836635E-07. + Largest element of DIIS residual : -0.41922296E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.33194397E-07. + Largest element of DIIS residual : -0.24737421E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.19786504E-07. + Largest element of DIIS residual : -0.17654015E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.13713517E-07. + Largest element of DIIS residual : -0.10836164E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.90251736E-08. + Largest element of DIIS residual : -0.73321174E-08. + Perturbed amplitude equations converged in 27 iterations. + Dominant contributions to perturbed wavefunction: + 47 0 53 0 0.1160615624 AA + 48 0 84 0 0.0934687508 AA + 22 0 165 0 -0.0915706688 AA + 48 0 96 0 0.0847230883 AA + 48 0 80 0 0.0832365613 AA + 48 0 60 0 0.0709620667 AA + 48 0 72 0 0.0684118049 AA + 48 0 78 0 -0.0620086868 AA + 48 0 93 0 0.0611352525 AA + 47 0 54 0 -0.0593597080 AA + 48 0 83 0 0.0561847195 AA + 48 0 53 0 0.0547531865 AA + 48 48 165 84 0.0468641946 ABAB + 48 48 84 165 0.0468641946 ABAB + 48 48 165 96 0.0450759675 ABAB + 48 48 96 165 0.0450759675 ABAB + 48 48 165 80 0.0436216728 ABAB + 48 48 80 165 0.0436216728 ABAB + 48 48 165 93 0.0418264586 ABAB + 48 48 93 165 0.0418264586 ABAB + norm of converged amps 0.71877827872290700 + special occupied indices: + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 33 is mixed with 1 degenerate partners by the perturbation. + 10 + 3 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + Memory requirement in dtrp1rhfd 49391817 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 239238.84 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.35776366E-01. + Largest element of DIIS residual : 0.35776366E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.16972020E-01. + Largest element of DIIS residual : 0.12024318E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.10953780E-01. + Largest element of DIIS residual : 0.86606379E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.60959676E-02. + Largest element of DIIS residual : 0.47371165E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.30240762E-02. + Largest element of DIIS residual : 0.13997679E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.14638494E-02. + Largest element of DIIS residual : 0.49569170E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.31203759E-03. + Largest element of DIIS residual : -0.29319786E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.21385588E-03. + Largest element of DIIS residual : 0.18465498E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.11228080E-03. + Largest element of DIIS residual : -0.74803399E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.79750029E-04. + Largest element of DIIS residual : 0.65887995E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.40975830E-04. + Largest element of DIIS residual : 0.28218262E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.27127128E-04. + Largest element of DIIS residual : -0.20374287E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.16758164E-04. + Largest element of DIIS residual : -0.12215553E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.10818492E-04. + Largest element of DIIS residual : -0.80306680E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.70188675E-05. + Largest element of DIIS residual : -0.58197829E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.44553853E-05. + Largest element of DIIS residual : -0.33488443E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.28702859E-05. + Largest element of DIIS residual : -0.20967278E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.16566473E-05. + Largest element of DIIS residual : -0.12972187E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.10831820E-05. + Largest element of DIIS residual : -0.75235622E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.66061215E-06. + Largest element of DIIS residual : -0.52543332E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.44357970E-06. + Largest element of DIIS residual : -0.33163801E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.29290381E-06. + Largest element of DIIS residual : -0.21784313E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.18005739E-06. + Largest element of DIIS residual : -0.14153245E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.11499572E-06. + Largest element of DIIS residual : -0.88806494E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.72301239E-07. + Largest element of DIIS residual : -0.58799731E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.46824768E-07. + Largest element of DIIS residual : -0.36443430E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.30217597E-07. + Largest element of DIIS residual : -0.23194706E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.19524384E-07. + Largest element of DIIS residual : -0.15613476E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13301258E-07. + Largest element of DIIS residual : -0.10318851E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.89251540E-08. + Largest element of DIIS residual : -0.74287803E-08. + Perturbed Lambda equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 47 0 53 0 0.0872245000 AA + 48 48 165 84 0.0717390890 ABAB + 48 48 84 165 0.0717390890 ABAB + 48 48 165 96 0.0673933181 ABAB + 48 48 96 165 0.0673933181 ABAB + 48 48 165 80 0.0666834174 ABAB + 48 48 80 165 0.0666834174 ABAB + 22 0 165 0 -0.0592988536 AA + 48 48 165 93 0.0574089287 ABAB + 48 48 93 165 0.0574089287 ABAB + 48 0 84 0 0.0541133440 AA + 48 48 165 72 0.0532774182 ABAB + 48 48 72 165 0.0532774182 ABAB + 48 48 165 60 0.0532666320 ABAB + 48 48 60 165 0.0532666320 ABAB + 48 0 96 0 0.0509424244 AA + 48 48 165 78 -0.0481881196 ABAB + 48 48 78 165 -0.0481881196 ABAB + 47 0 54 0 -0.0479048734 AA + 48 0 80 0 0.0467563216 AA + First-order density matrix is being calculated (Symmetry block 4, perturbation 1) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 13.8 seconds. + Calculation of the contributions of to dI(a,b)/dx required 71.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 7) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 10, 10) + @FORMDXIJ-I, Using CC response density for pair ( 1, 19) + dD(ij)/dx contribution from formdxij + -0.00000011990291 -0.00000021845920 -0.00000020479257 0.00000706006426 + 0.00000322075172 0.00001508221844 0.00000720573476 -0.00002159805361 + -0.00001051511435 -0.00000887168714 0.00000837691851 0.00000706487495 + -0.00000915229639 0.00000676176622 -0.00000195312579 -0.00000040607610 + -0.00001725498883 0.00000334549848 0.00004557141868 0.00006872446826 + 0.00000565706525 -0.00003593291488 0.00007480307521 0.00003662433376 + 0.00000419715651 -0.00017711456583 -0.00004265431186 0.00016975082954 + 0.00035067981775 0.00004342494287 -0.00032274363865 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0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 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0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 250877.74/ 7927.89 seconds. +--executable xsdcc finished with status 0 in 7927.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.73/ 3.70 seconds. +--executable xanti finished with status 0 in 3.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 32.19/ 2.10 seconds. +--executable xbcktrn finished with status 0 in 2.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0511931769 0.0000000000 0.0000000000 + C #2 2 -0.0511931769 0.0000000000 0.0000000000 + C #3 1 0.0000000000 -0.0003805928 0.0000000000 + C #3 2 0.0000000000 0.0003805928 0.0000000000 + C #4 0.0000000000 0.0000000000 0.0000000000 + O #5 1 -0.0331605236 0.0000000000 0.0000000000 + O #5 2 0.0331605236 0.0000000000 0.0000000000 + O #6 1 0.0000000000 0.0012048943 0.0000000000 + O #6 2 0.0000000000 -0.0012048943 0.0000000000 + O #7 0.0000000000 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 92.80 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.1023863537 + -0.0007611855 -0.0663210472 0.0024097886 + @CHECKOUT-I, Total execution time (CPU/WALL): 92.76/ 55.65 seconds. +--executable xvdint finished with status 0 in 55.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 4038649 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.6 seconds. + Transformation of remaining indices required 50.0 seconds. + 36007213 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 4184044 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.9 seconds. + Transformation of remaining indices required 50.8 seconds. + 37189108 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 8233905 AO integral derivatives were read from file DIJIK. + Transformation of first index required 9.8 seconds. + Transformation of remaining indices required 61.2 seconds. + 74378216 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 4, perturbation 2) + First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 2) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.7 seconds. + Construction of required 130.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.56032383E-01. + Largest element of DIIS residual : -0.56032383E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.29044122E-01. + Largest element of DIIS residual : 0.15926629E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.13276030E-01. + Largest element of DIIS residual : 0.10779838E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.77331961E-02. + Largest element of DIIS residual : 0.56039998E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.37561700E-02. + Largest element of DIIS residual : 0.16123715E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.15674574E-02. + Largest element of DIIS residual : -0.74729108E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.65212305E-03. + Largest element of DIIS residual : -0.47985025E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.43648617E-03. + Largest element of DIIS residual : -0.35337789E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.30401110E-03. + Largest element of DIIS residual : -0.27756805E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.22547522E-03. + Largest element of DIIS residual : -0.17718279E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.15194393E-03. + Largest element of DIIS residual : -0.11628265E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.92792809E-04. + Largest element of DIIS residual : -0.59742139E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.47936790E-04. + Largest element of DIIS residual : -0.27365620E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.22226079E-04. + Largest element of DIIS residual : -0.11051546E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.87969032E-05. + Largest element of DIIS residual : -0.55398381E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.48101741E-05. + Largest element of DIIS residual : 0.38122354E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.30197256E-05. + Largest element of DIIS residual : -0.20659603E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.17933410E-05. + Largest element of DIIS residual : -0.18497762E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.15827487E-05. + Largest element of DIIS residual : -0.14614171E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.12050035E-05. + Largest element of DIIS residual : -0.10909272E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.89537718E-06. + Largest element of DIIS residual : -0.59444230E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.48670778E-06. + Largest element of DIIS residual : -0.34113091E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.27894272E-06. + Largest element of DIIS residual : -0.17996825E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.15176661E-06. + Largest element of DIIS residual : 0.81994942E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.65913797E-07. + Largest element of DIIS residual : 0.52410617E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.38907050E-07. + Largest element of DIIS residual : 0.26759091E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.23300606E-07. + Largest element of DIIS residual : -0.19404392E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.16207202E-07. + Largest element of DIIS residual : -0.14925435E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.12493003E-07. + Largest element of DIIS residual : -0.11451312E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.93463821E-08. + Largest element of DIIS residual : -0.76488388E-08. + Perturbed amplitude equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 47 0 53 0 0.1195307550 AA + 47 0 54 0 -0.0828420264 AA + 48 0 53 0 -0.0641367857 AA + 48 0 76 0 -0.0566532558 AA + 45 0 118 0 -0.0566532558 AA + 45 0 122 0 -0.0564721403 AA + 48 0 85 0 -0.0564721403 AA + 48 0 59 0 -0.0515878810 AA + 45 0 105 0 -0.0515878810 AA + 48 0 80 0 0.0513411148 AA + 45 0 119 0 -0.0429768785 AA + 48 0 77 0 -0.0429768785 AA + 22 0 165 0 0.0428773427 AA + 48 0 98 0 0.0405877879 AA + 47 0 57 0 -0.0399803208 AA + 45 0 131 0 -0.0398661450 AA + 48 0 97 0 -0.0398661450 AA + 45 0 103 0 -0.0396810092 AA + 48 0 55 0 -0.0396810092 AA + 47 45 53 132 -0.0380373879 ABAB + norm of converged amps 0.76594573921931919 + special occupied indices: + @GTSPECIN-I, Orbital 19 is mixed with 1 degenerate partners by the perturbation. + 1 + 4 + @GTSPECIN-I, Orbital 21 is mixed with 1 degenerate partners by the perturbation. + 2 + 4 + @GTSPECIN-I, Orbital 30 is mixed with 2 degenerate partners by the perturbation. + 7 8 + 3 3 + @GTSPECIN-I, Orbital 33 is mixed with 2 degenerate partners by the perturbation. + 9 10 + 3 3 + @GTSPECIN-I, Orbital 41 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + @GTSPECIN-I, Orbital 43 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 44 is mixed with 1 degenerate partners by the perturbation. + 10 + 2 + @GTSPECIN-I, Orbital 46 is mixed with 1 degenerate partners by the perturbation. + 19 + 1 + @GTSPECIN-I, Orbital 47 is mixed with 1 degenerate partners by the perturbation. + 21 + 1 + Memory requirement in dtrp1rhfd 49391817 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 269717.14 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.56429231E-01. + Largest element of DIIS residual : -0.56429231E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.30776065E-01. + Largest element of DIIS residual : 0.13909094E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.11543787E-01. + Largest element of DIIS residual : 0.93773662E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.69690956E-02. + Largest element of DIIS residual : 0.53685662E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.34134219E-02. + Largest element of DIIS residual : -0.18648890E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.15764433E-02. + Largest element of DIIS residual : -0.77954012E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.62466208E-03. + Largest element of DIIS residual : -0.49735854E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.43840465E-03. + Largest element of DIIS residual : -0.36327332E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.31853971E-03. + Largest element of DIIS residual : -0.27476723E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.22180289E-03. + Largest element of DIIS residual : -0.18128594E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.15568135E-03. + Largest element of DIIS residual : -0.11409910E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.91345633E-04. + Largest element of DIIS residual : -0.61530458E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.49289350E-04. + Largest element of DIIS residual : -0.30576997E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.25214866E-04. + Largest element of DIIS residual : -0.13741213E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.10916451E-04. + Largest element of DIIS residual : -0.73606605E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.63163060E-05. + Largest element of DIIS residual : -0.45516504E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.39513442E-05. + Largest element of DIIS residual : -0.30639635E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.26432330E-05. + Largest element of DIIS residual : -0.25609708E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.22117215E-05. + Largest element of DIIS residual : -0.20747933E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.17230258E-05. + Largest element of DIIS residual : -0.16135852E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.13322194E-05. + Largest element of DIIS residual : -0.98065582E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.80730014E-06. + Largest element of DIIS residual : -0.53645373E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.43528064E-06. + Largest element of DIIS residual : -0.29600816E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.24643916E-06. + Largest element of DIIS residual : -0.13755503E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.11650396E-06. + Largest element of DIIS residual : 0.77462587E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.65229004E-07. + Largest element of DIIS residual : -0.55397151E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.48735311E-07. + Largest element of DIIS residual : -0.43670262E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.36970711E-07. + Largest element of DIIS residual : -0.36884178E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.31092354E-07. + Largest element of DIIS residual : -0.29637978E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.24495411E-07. + Largest element of DIIS residual : -0.21644319E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 31 iterations: + Largest element of residual vector : -0.17807888E-07. + Largest element of DIIS residual : -0.13883196E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 32 iterations: + Largest element of residual vector : -0.11479870E-07. + Largest element of DIIS residual : -0.70859734E-08. + Perturbed Lambda equations converged in 32 iterations. + Dominant contributions to perturbed wavefunction: + 47 0 53 0 0.0929013993 AA + 47 0 54 0 -0.0623113787 AA + 48 0 53 0 -0.0516006905 AA + 48 47 165 53 -0.0490790275 ABAB + 47 48 53 165 -0.0490790275 ABAB + 47 45 53 132 -0.0487846408 ABAB + 45 47 132 53 -0.0487846408 ABAB + 48 48 165 85 -0.0449874632 ABAB + 48 48 85 165 -0.0449874632 ABAB + 48 48 165 76 -0.0427372230 ABAB + 48 48 76 165 -0.0427372230 ABAB + 48 48 165 80 0.0423062212 ABAB + 48 48 80 165 0.0423062212 ABAB + 45 45 132 122 -0.0417168228 ABAB + 45 45 122 132 -0.0417168228 ABAB + 45 45 132 118 -0.0399842374 ABAB + 45 45 118 132 -0.0399842374 ABAB + 48 48 165 59 -0.0389243197 ABAB + 48 48 59 165 -0.0389243197 ABAB + 22 0 165 0 0.0388530802 AA + First-order density matrix is being calculated (Symmetry block 4, perturbation 2) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 14.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 74.6 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 7, 7) + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + @FORMDXIJ-I, Using CC response density for pair ( 9, 10) + @FORMDXIJ-I, Using CC response density for pair ( 10, 10) + @FORMDXIJ-I, Using CC response density for pair ( 1, 19) + @FORMDXIJ-I, Using CC response density for pair ( 2, 21) + dD(ij)/dx contribution from formdxij + -0.00000020370947 -0.00000016774428 -0.00000020226562 0.00000938392536 + 0.00000158275610 0.00001633118427 0.00000560983923 -0.00000272492948 + -0.00001044202284 -0.00000913153585 0.00000856925191 0.00000469041505 + -0.00001185544528 0.00000430461023 -0.00000443878752 -0.00000692544917 + -0.00001730170676 0.00000601881731 -0.00004289391066 0.00015467216970 + -0.00004285300742 -0.00007170845240 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+ 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 282236.40/ 8913.13 seconds. +--executable xsdcc finished with status 0 in 8913.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.75/ 3.55 seconds. +--executable xanti finished with status 0 in 3.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 31.28/ 1.91 seconds. +--executable xbcktrn finished with status 0 in 1.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0041318276 0.0000000000 0.0000000000 + C #2 2 -0.0041318276 0.0000000000 0.0000000000 + C #3 1 0.0000000000 0.0417600798 0.0000000000 + C #3 2 0.0000000000 -0.0417600798 0.0000000000 + C #4 0.0000000000 0.0000000000 0.0000000000 + O #5 1 0.0017786631 0.0000000000 0.0000000000 + O #5 2 -0.0017786631 0.0000000000 0.0000000000 + O #6 1 0.0000000000 -0.0312488169 0.0000000000 + O #6 2 0.0000000000 0.0312488169 0.0000000000 + O #7 0.0000000000 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.28 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0082636552 + 0.0835201596 0.0035573262 -0.0624976337 + @CHECKOUT-I, Total execution time (CPU/WALL): 90.24/ 55.84 seconds. +--executable xvdint finished with status 0 in 55.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3616715 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.3 seconds. + Transformation of remaining indices required 48.7 seconds. + 36007213 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3754934 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.6 seconds. + Transformation of remaining indices required 50.3 seconds. + 37189108 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 7376967 AO integral derivatives were read from file DIJIK. + Transformation of first index required 8.8 seconds. + Transformation of remaining indices required 56.3 seconds. + 74378216 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 4, perturbation 3) + First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 3) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.8 seconds. + Construction of required 120.7 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.12394467E-01. + Largest element of DIIS residual : -0.12394467E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.65388550E-02. + Largest element of DIIS residual : -0.47606536E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : -0.26110549E-02. + Largest element of DIIS residual : -0.27791014E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14551635E-02. + Largest element of DIIS residual : -0.13362153E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.11770917E-02. + Largest element of DIIS residual : -0.10817758E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.85690244E-03. + Largest element of DIIS residual : -0.68014021E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.58762589E-03. + Largest element of DIIS residual : -0.48209445E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.38366163E-03. + Largest element of DIIS residual : -0.22926730E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.19923297E-03. + Largest element of DIIS residual : -0.12274438E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.10303560E-03. + Largest element of DIIS residual : -0.56685426E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.45854481E-04. + Largest element of DIIS residual : -0.27226796E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.24508633E-04. + Largest element of DIIS residual : -0.15999590E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.12925205E-04. + Largest element of DIIS residual : -0.10984139E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.95276007E-05. + Largest element of DIIS residual : -0.75157226E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.63727798E-05. + Largest element of DIIS residual : -0.58038095E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.47986213E-05. + Largest element of DIIS residual : -0.39025068E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.33382046E-05. + Largest element of DIIS residual : -0.25789297E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.21127568E-05. + Largest element of DIIS residual : -0.15573241E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.13077507E-05. + Largest element of DIIS residual : -0.78521028E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.65761036E-06. + Largest element of DIIS residual : -0.46169114E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.38225038E-06. + Largest element of DIIS residual : -0.22594744E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.19631902E-06. + Largest element of DIIS residual : -0.16880744E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.13963317E-06. + Largest element of DIIS residual : -0.10986006E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.92743476E-07. + Largest element of DIIS residual : -0.85002769E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.70609636E-07. + Largest element of DIIS residual : -0.62927299E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.52067552E-07. + Largest element of DIIS residual : -0.43523831E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.36398908E-07. + Largest element of DIIS residual : -0.26366083E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.21841769E-07. + Largest element of DIIS residual : -0.16243391E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.13723571E-07. + Largest element of DIIS residual : -0.95623081E-08. + Perturbed amplitude equations converged in 29 iterations. + Dominant contributions to perturbed wavefunction: + 22 0 165 0 0.0446601696 AA + 48 0 57 0 0.0236724947 AA + 48 0 54 0 0.0206590193 AA + 48 0 84 0 -0.0201021714 AA + 47 0 53 0 -0.0199233195 AA + 48 0 53 0 -0.0191067104 AA + 30 0 132 0 -0.0184863981 AA + 19 0 165 0 -0.0184863979 AA + 48 0 96 0 -0.0181519056 AA + 33 0 135 0 -0.0164169878 AA + 21 0 166 0 -0.0164169878 AA + 48 0 93 0 0.0141111640 AA + 18 0 165 0 -0.0128049835 AA + 22 0 166 0 0.0119901215 AA + 48 48 165 53 0.0097889103 ABAB + 48 48 53 165 0.0097889103 ABAB + 47 21 166 166 0.0097683109 ABAB + 21 47 166 166 0.0097683109 ABAB + 33 0 134 0 0.0097135093 AA + 46 0 53 0 0.0095927343 AA + norm of converged amps 0.34063612983265840 + special occupied indices: + @GTSPECIN-I, Orbital 30 is mixed with 1 degenerate partners by the perturbation. + 8 + 3 + @GTSPECIN-I, Orbital 42 is mixed with 1 degenerate partners by the perturbation. + 7 + 2 + Memory requirement in dtrp1rhfd 49391817 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 211465.97 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : -0.11566668E-01. + Largest element of DIIS residual : -0.11566668E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : 0.55106628E-02. + Largest element of DIIS residual : -0.43446266E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.22852897E-02. + Largest element of DIIS residual : -0.22618974E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.14953800E-02. + Largest element of DIIS residual : -0.12932785E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : -0.11801059E-02. + Largest element of DIIS residual : -0.11123269E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : -0.82709433E-03. + Largest element of DIIS residual : -0.64890762E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.58094558E-03. + Largest element of DIIS residual : -0.47319104E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : -0.37146690E-03. + Largest element of DIIS residual : -0.21717698E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : -0.18837522E-03. + Largest element of DIIS residual : -0.11197345E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : -0.94508682E-04. + Largest element of DIIS residual : -0.54755657E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : -0.43142538E-04. + Largest element of DIIS residual : -0.23522396E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : -0.21847460E-04. + Largest element of DIIS residual : -0.15480583E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : -0.12333908E-04. + Largest element of DIIS residual : -0.10433146E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : -0.90998521E-05. + Largest element of DIIS residual : -0.75096790E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : -0.64050930E-05. + Largest element of DIIS residual : -0.59708416E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : -0.49075532E-05. + Largest element of DIIS residual : -0.41702150E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : -0.35711199E-05. + Largest element of DIIS residual : -0.28797246E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : -0.23584056E-05. + Largest element of DIIS residual : -0.17071261E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : -0.14311795E-05. + Largest element of DIIS residual : -0.87412206E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : -0.73099691E-06. + Largest element of DIIS residual : -0.49053104E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : -0.40441532E-06. + Largest element of DIIS residual : -0.24547863E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : -0.21351639E-06. + Largest element of DIIS residual : -0.17837197E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : -0.14780890E-06. + Largest element of DIIS residual : -0.12232405E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : -0.10318764E-06. + Largest element of DIIS residual : -0.95729225E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : -0.79913459E-07. + Largest element of DIIS residual : -0.73230196E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : -0.60646461E-07. + Largest element of DIIS residual : -0.51820101E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : -0.43321832E-07. + Largest element of DIIS residual : -0.32423716E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : -0.26902462E-07. + Largest element of DIIS residual : -0.20410342E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : -0.17173083E-07. + Largest element of DIIS residual : -0.11534646E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 30 iterations: + Largest element of residual vector : -0.96664154E-08. + Largest element of DIIS residual : -0.62695806E-08. + Perturbed Lambda equations converged in 30 iterations. + Dominant contributions to perturbed wavefunction: + 22 0 165 0 0.0309872961 AA + 48 0 53 0 -0.0200887378 AA + 48 0 57 0 0.0176644278 AA + 48 0 54 0 0.0168820435 AA + 47 0 53 0 -0.0147412293 AA + 48 48 165 53 0.0136772801 ABAB + 48 48 53 165 0.0136772801 ABAB + 48 0 96 0 -0.0135800505 AA + 22 0 166 0 0.0133034194 AA + 48 0 84 0 -0.0127654345 AA + 48 48 165 84 -0.0120441041 ABAB + 48 48 84 165 -0.0120441041 ABAB + 47 21 166 166 0.0112712533 ABAB + 21 47 166 166 0.0112712533 ABAB + 47 33 166 134 -0.0109086559 ABAB + 33 47 134 166 -0.0109086559 ABAB + 47 33 134 166 -0.0107920404 ABAB + 33 47 166 134 -0.0107920404 ABAB + 33 20 166 101 0.0104800374 ABAB + 20 33 101 166 0.0104800374 ABAB + First-order density matrix is being calculated (Symmetry block 4, perturbation 3) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 14.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 72.1 seconds. + @FORMDXIJ-I, Using CC response density for pair ( 8, 7) + dD(ij)/dx contribution from formdxij + -0.00000002180532 0.00000004471099 0.00000006653652 -0.00000015037091 + -0.00000087265560 -0.00000374537822 0.00001168209004 -0.00002715845908 + 0.00000399142431 0.00000115374529 -0.00000224730677 -0.00000239827534 + -0.00000631613565 0.00000654943718 0.00000053857506 -0.00000353458632 + 0.00000316285086 -0.00000095057479 -0.00005249873255 0.00001389929994 + -0.00001596742300 -0.00003049691720 0.00010191379673 -0.00001060238425 + -0.00002112199418 0.00002895988934 0.00002081650691 0.00013378531876 + -0.00007064781655 0.00012726175057 -0.00049940400377 0.00115445847575 + -0.00011441077632 0.00030658854307 -0.00013264825508 -0.00009764660389 + -0.00014846950126 0.00021345186428 0.00000751374990 -0.00030248810580 + 0.00050721692752 -0.00000751241653 0.00059756138019 0.00006135718467 + 0.00028127829861 0.00071768073875 -0.00175097445935 -0.00001117927225 + -0.00045407955341 -0.00018035916392 -0.00021777597182 -0.00181854861698 + 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0945855003 + 0.0067776355 0.1012137300 -0.0017852624 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 223648.34/ 7078.33 seconds. +--executable xsdcc finished with status 0 in 7078.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.85/ 3.71 seconds. +--executable xanti finished with status 0 in 3.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 32.38/ 2.18 seconds. +--executable xbcktrn finished with status 0 in 2.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 -0.0272295270 0.0000000000 0.0000000000 + C #2 2 0.0272295270 0.0000000000 0.0000000000 + C #3 1 0.0000000000 0.0002395088 0.0000000000 + C #3 2 0.0000000000 -0.0002395088 0.0000000000 + C #4 0.0000000000 0.0000000000 0.0000000000 + O #5 1 0.0327944464 0.0000000000 0.0000000000 + O #5 2 -0.0327944464 0.0000000000 0.0000000000 + O #6 1 0.0000000000 0.0000099519 0.0000000000 + O #6 2 0.0000000000 -0.0000099519 0.0000000000 + O #7 0.0000000000 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 94.23 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0544590540 + 0.0004790176 0.0655888929 0.0000199038 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.20/ 55.78 seconds. +--executable xvdint finished with status 0 in 55.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xsdcc + @GETMEM-I, Allocated 30517 MB of main memory. + Vibrational frequencies and infrared intensities are calculated + at the CCSD(T) level within the harmonic approximation. + Perturbed canonical orbitals are used. + CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) + Transformation of derivative integrals from AO to MO basis: + RHF transformation + Transformation of DIIIJ integral derivatives. + 3 passes through the AO integral derivative file were needed. + 3822253 AO integral derivatives were read from file DIIIJ. + Transformation of first index required 3.5 seconds. + Transformation of remaining indices required 50.8 seconds. + 36007213 MO integral derivatives were written to file DERINT. + Transformation of DIIJK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 3965066 AO integral derivatives were read from file DIIJK. + Transformation of first index required 3.8 seconds. + Transformation of remaining indices required 52.5 seconds. + 37189108 MO integral derivatives were written to file DERINT. + Transformation of DIJIK integral derivatives. + 2 passes through the AO integral derivative file were needed. + 7769390 AO integral derivatives were read from file DIJIK. + Transformation of first index required 9.2 seconds. + Transformation of remaining indices required 58.2 seconds. + 74378216 MO integral derivatives were written to file DERINT. + MO basis integral derivatives are being calculated + (Symmetry block 4, perturbation 4) + First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 4) + Frozen core orbitals in analytic derivative calculation + Resorts of perturbed amplitudes and integrals required 0.6 seconds. + Construction of required 127.5 seconds. + Starting iterative solution of the perturbed CC equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.23572612E-01. + Largest element of DIIS residual : 0.23572612E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.96596483E-02. + Largest element of DIIS residual : 0.54407221E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.61588463E-02. + Largest element of DIIS residual : 0.43861098E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : -0.17894064E-02. + Largest element of DIIS residual : 0.12231623E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.20022273E-02. + Largest element of DIIS residual : 0.11678249E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.10299644E-02. + Largest element of DIIS residual : 0.42754320E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : 0.48686395E-03. + Largest element of DIIS residual : -0.27617949E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.28030745E-03. + Largest element of DIIS residual : 0.17131244E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.13721950E-03. + Largest element of DIIS residual : 0.10769305E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.90741906E-04. + Largest element of DIIS residual : 0.64664641E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.53287102E-04. + Largest element of DIIS residual : 0.43906798E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.36615889E-04. + Largest element of DIIS residual : 0.25249634E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.20935778E-04. + Largest element of DIIS residual : 0.15762615E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.13114150E-04. + Largest element of DIIS residual : 0.74078472E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.62781400E-05. + Largest element of DIIS residual : 0.42920481E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.35898187E-05. + Largest element of DIIS residual : 0.24475263E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.20816284E-05. + Largest element of DIIS residual : 0.12911769E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.10819031E-05. + Largest element of DIIS residual : 0.95843146E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.79941137E-06. + Largest element of DIIS residual : 0.58704211E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.48949525E-06. + Largest element of DIIS residual : 0.41969019E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.34494264E-06. + Largest element of DIIS residual : 0.24342794E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.20354004E-06. + Largest element of DIIS residual : 0.17008043E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.14111573E-06. + Largest element of DIIS residual : 0.10571727E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.88501089E-07. + Largest element of DIIS residual : 0.57131519E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.48096555E-07. + Largest element of DIIS residual : 0.33295596E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.27928207E-07. + Largest element of DIIS residual : 0.19479986E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.16448016E-07. + Largest element of DIIS residual : 0.10348654E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.85524808E-08. + Largest element of DIIS residual : 0.61832219E-08. + Perturbed amplitude equations converged in 28 iterations. + Dominant contributions to perturbed wavefunction: + 33 0 135 0 0.0280531669 AA + 21 0 166 0 0.0280531667 AA + 22 0 165 0 -0.0253479750 AA + 43 33 135 135 -0.0202064233 ABAB + 33 43 135 135 -0.0202064233 ABAB + 47 0 53 0 -0.0189262408 AA + 43 0 100 0 -0.0188886772 AA + 47 0 51 0 -0.0188886771 AA + 43 0 102 0 -0.0174564740 AA + 47 0 52 0 -0.0174564740 AA + 47 21 166 166 -0.0172618979 ABAB + 21 47 166 166 -0.0172618979 ABAB + 43 33 135 134 -0.0158279463 ABAB + 33 43 134 135 -0.0158279463 ABAB + 43 33 134 135 -0.0155301502 ABAB + 33 43 135 134 -0.0155301502 ABAB + 48 0 53 0 0.0143299269 AA + 48 0 56 0 0.0139922616 AA + 33 0 134 0 0.0137033814 AA + 48 0 94 0 0.0136808500 AA + norm of converged amps 0.44179984208052692 + special occupied indices: + Memory requirement in dtrp1rhfd 49391817 + There are 19552 ijk combinations. + PARA: timing for (T) xsdcc 203821.90 seconds. + Frozen core orbitals in analytic derivative calculation + Starting iterative solution of the perturbed Lambda equations. + The DIIS procedure is used to accelerate convergence. + Convergence criterion is 10**(-8). + Maximum number of iterations is 500. + Frozen core orbitals in analytic derivative calculation + Convergence information after 1 iterations: + Largest element of residual vector : 0.24195701E-01. + Largest element of DIIS residual : 0.24195701E-01. + Frozen core orbitals in analytic derivative calculation + Convergence information after 2 iterations: + Largest element of residual vector : -0.99112442E-02. + Largest element of DIIS residual : -0.42164252E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 3 iterations: + Largest element of residual vector : 0.63851428E-02. + Largest element of DIIS residual : 0.44430433E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 4 iterations: + Largest element of residual vector : 0.18409494E-02. + Largest element of DIIS residual : 0.17060514E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 5 iterations: + Largest element of residual vector : 0.19073151E-02. + Largest element of DIIS residual : 0.11600623E-02. + Frozen core orbitals in analytic derivative calculation + Convergence information after 6 iterations: + Largest element of residual vector : 0.10423577E-02. + Largest element of DIIS residual : 0.54091873E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 7 iterations: + Largest element of residual vector : -0.42220963E-03. + Largest element of DIIS residual : -0.27061023E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 8 iterations: + Largest element of residual vector : 0.25597340E-03. + Largest element of DIIS residual : 0.17351872E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 9 iterations: + Largest element of residual vector : 0.13994381E-03. + Largest element of DIIS residual : 0.11019068E-03. + Frozen core orbitals in analytic derivative calculation + Convergence information after 10 iterations: + Largest element of residual vector : 0.92566045E-04. + Largest element of DIIS residual : 0.70844037E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 11 iterations: + Largest element of residual vector : 0.58690211E-04. + Largest element of DIIS residual : 0.44115291E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 12 iterations: + Largest element of residual vector : 0.36539279E-04. + Largest element of DIIS residual : 0.27029010E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 13 iterations: + Largest element of residual vector : 0.22546117E-04. + Largest element of DIIS residual : 0.16429980E-04. + Frozen core orbitals in analytic derivative calculation + Convergence information after 14 iterations: + Largest element of residual vector : 0.13602795E-04. + Largest element of DIIS residual : 0.78363024E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 15 iterations: + Largest element of residual vector : 0.66247638E-05. + Largest element of DIIS residual : 0.47240619E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 16 iterations: + Largest element of residual vector : 0.39641699E-05. + Largest element of DIIS residual : 0.29227318E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 17 iterations: + Largest element of residual vector : 0.24600678E-05. + Largest element of DIIS residual : 0.16778714E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 18 iterations: + Largest element of residual vector : 0.14095473E-05. + Largest element of DIIS residual : 0.12303141E-05. + Frozen core orbitals in analytic derivative calculation + Convergence information after 19 iterations: + Largest element of residual vector : 0.10227475E-05. + Largest element of DIIS residual : 0.79141673E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 20 iterations: + Largest element of residual vector : 0.66039353E-06. + Largest element of DIIS residual : 0.57385414E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 21 iterations: + Largest element of residual vector : 0.47488697E-06. + Largest element of DIIS residual : 0.34148646E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 22 iterations: + Largest element of residual vector : 0.28452321E-06. + Largest element of DIIS residual : 0.21273231E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 23 iterations: + Largest element of residual vector : 0.17734509E-06. + Largest element of DIIS residual : 0.13155264E-06. + Frozen core orbitals in analytic derivative calculation + Convergence information after 24 iterations: + Largest element of residual vector : 0.11012912E-06. + Largest element of DIIS residual : 0.74206605E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 25 iterations: + Largest element of residual vector : 0.62605780E-07. + Largest element of DIIS residual : 0.44377839E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 26 iterations: + Largest element of residual vector : 0.37258286E-07. + Largest element of DIIS residual : 0.30484296E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 27 iterations: + Largest element of residual vector : 0.25709128E-07. + Largest element of DIIS residual : 0.19673954E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 28 iterations: + Largest element of residual vector : 0.16366441E-07. + Largest element of DIIS residual : 0.13629645E-07. + Frozen core orbitals in analytic derivative calculation + Convergence information after 29 iterations: + Largest element of residual vector : 0.11360618E-07. + Largest element of DIIS residual : 0.89717986E-08. + Perturbed Lambda equations converged in 29 iterations. + Dominant contributions to perturbed wavefunction: + 43 33 135 135 -0.0234296799 ABAB + 33 43 135 135 -0.0234296799 ABAB + 47 21 166 166 -0.0200741345 ABAB + 21 47 166 166 -0.0200741345 ABAB + 22 0 165 0 -0.0191948232 AA + 43 33 135 134 -0.0183611587 ABAB + 33 43 134 135 -0.0183611587 ABAB + 43 33 134 135 -0.0182546061 ABAB + 33 43 135 134 -0.0182546061 ABAB + 43 33 132 132 -0.0163909133 ABAB + 33 43 132 132 -0.0163909133 ABAB + 47 19 51 51 -0.0154712274 ABAB + 19 47 51 51 -0.0154712274 ABAB + 43 30 100 100 -0.0154221325 ABAB + 30 43 100 100 -0.0154221325 ABAB + 43 0 102 0 -0.0153662601 AA + 47 0 52 0 -0.0153662600 AA + 44 33 135 134 -0.0152029757 ABAB + 33 44 134 135 -0.0152029757 ABAB + 44 21 166 134 -0.0152029756 ABAB + First-order density matrix is being calculated (Symmetry block 4, perturbation 4) + There are 1086 special pairs. + Calculation of the contributions of to dI(i,j)/dx required 14.1 seconds. + Calculation of the contributions of to dI(a,b)/dx required 73.5 seconds. + dD(ij)/dx contribution from formdxij + 0.00000001487534 -0.00000000014266 0.00000005584288 -0.00000093039903 + 0.00000030138598 -0.00000366010474 0.00000617565701 0.00004563020637 + 0.00000356521006 0.00000065184467 -0.00000191837003 -0.00000064375432 + -0.00000233397623 -0.00001214500065 0.00000195957982 -0.00000012021610 + 0.00000204603370 -0.00000241818624 -0.00000203863484 -0.00003013870758 + 0.00001184138836 0.00000515380069 -0.00014118794692 -0.00000609184120 + -0.00002367631111 -0.00002616387921 0.00000084922862 0.00003943750952 + 0.00006222147302 0.00010120262854 -0.00015339162271 -0.00184726525102 + 0.00022580085949 0.00006572712605 -0.00011708163015 -0.00004020260189 + 0.00012157397705 0.00023142053414 -0.00004278877172 -0.00019937257014 + -0.00100659775092 0.00002995995030 0.00020383017223 0.00089888936163 + -0.00035412180819 -0.00000304969406 0.00186802309267 0.00051532723568 + 0.00024202738679 -0.00018158330347 -0.00016519162935 -0.00027164117271 + -0.00025363233012 0.00043167915307 -0.00020396410942 -0.00087465299480 + -0.00059935765426 0.00001679119897 0.00004235777598 0.00000111008036 + -0.00019808312695 -0.00090808885777 -0.00152546444100 -0.00049811892852 + 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0.0000000000 + 0.0000000000 0.0000000000 0.0063569502 + -0.0792328608 -0.0015869677 0.0850822202 + + CCSD(T) contribution to dipole derivatives + + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + @CHECKOUT-I, Total execution time (CPU/WALL): 215024.47/ 6802.54 seconds. +--executable xsdcc finished with status 0 in 6802.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO derivative gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.47/ 3.54 seconds. +--executable xanti finished with status 0 in 3.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 30.30/ 1.85 seconds. +--executable xbcktrn finished with status 0 in 1.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000000000 + C #2 z 0.0000000000 + C #3 x 0.0000000000 + C #3 z 0.0000000000 + C #4 z 0.0000000000 + O #5 y 0.0000000000 + O #5 z 0.0000000000 + O #6 x 0.0000000000 + O #6 z 0.0000000000 + O #7 z 0.0000000000 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 -0.0007194205 0.0000000000 0.0000000000 + C #2 2 0.0007194205 0.0000000000 0.0000000000 + C #3 1 0.0000000000 -0.0261557065 0.0000000000 + C #3 2 0.0000000000 0.0261557065 0.0000000000 + C #4 0.0000000000 0.0000000000 0.0000000000 + O #5 1 -0.0000891949 0.0000000000 0.0000000000 + O #5 2 0.0000891949 0.0000000000 0.0000000000 + O #6 1 0.0000000000 0.0315722730 0.0000000000 + O #6 2 0.0000000000 -0.0315722730 0.0000000000 + O #7 0.0000000000 0.0000000000 0.0000000000 + + + Evaluation of 2e integral derivatives required 82.74 seconds. + contribution to Hessian + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0014388411 + -0.0523114129 -0.0001783898 0.0631445460 + @CHECKOUT-I, Total execution time (CPU/WALL): 82.71/ 52.92 seconds. +--executable xvdint finished with status 0 in 53.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.60/ 4.43 seconds. +--executable xanti finished with status 0 in 4.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.97/ 3.01 seconds. +--executable xbcktrn finished with status 0 in 3.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT hessians and dipole derivatives. + Spherical gaussians are used. + magnet F F + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9036415045 + C #2 z 0.0000000000 + C #3 x -2.4891167265 + C #3 z -1.4370922121 + C #4 z 1.4370922121 + O #5 y 3.4532129830 + O #5 z -0.0000000000 + O #6 x 2.9582613851 + O #6 z 1.7079530070 + O #7 z -1.7079530070 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4518207522 0.0000000000 + C #2 2 0.0000000000 1.4518207522 0.0000000000 + C #3 1 -1.2445583632 0.0000000000 -0.7185461060 + C #3 2 1.2445583632 0.0000000000 -0.7185461060 + C #4 0.0000000000 0.0000000000 1.4370922121 + O #5 1 0.0000000000 1.7266064915 -0.0000000000 + O #5 2 0.0000000000 -1.7266064915 -0.0000000000 + O #6 1 1.4791306925 0.0000000000 0.8539765035 + O #6 2 -1.4791306925 0.0000000000 0.8539765035 + O #7 0.0000000000 0.0000000000 -1.7079530070 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000007 + C #2 y -6.0645211637 + C #2 z -0.0000000002 + C #3 x -8.0183046875 + C #3 z -4.6293703704 + C #4 z 4.6293703698 + O #5 y -121.8359369810 + O #5 z 0.0000000000 + O #6 x -104.0579480286 + O #6 z -60.0778843056 + O #7 z 60.0778843057 + + + FE#1 0.0000000000 0.0000000000 0.0000000007 + C #2 1 0.0000000000 -3.0322605818 -0.0000000001 + C #2 2 0.0000000000 3.0322605818 -0.0000000001 + C #3 1 -4.0091523438 0.0000000000 -2.3146851852 + C #3 2 4.0091523438 0.0000000000 -2.3146851852 + C #4 0.0000000000 0.0000000000 4.6293703698 + O #5 1 0.0000000000 -60.9179684905 0.0000000000 + O #5 2 0.0000000000 60.9179684905 0.0000000000 + O #6 1 -52.0289740143 0.0000000000 -30.0389421528 + O #6 2 52.0289740143 0.0000000000 -30.0389421528 + O #7 0.0000000000 0.0000000000 60.0778843057 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000000 + C #2 y -1.5638045527 + C #2 z 0.0000000000 + C #3 x -1.2377060839 + C #3 z -0.7145899407 + C #4 z 0.7145899407 + O #5 y 1.5962266823 + O #5 z -0.0000000000 + O #6 x 1.3565474275 + O #6 z 0.7832030224 + O #7 z -0.7832030224 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.7819022763 0.0000000000 + C #2 2 0.0000000000 0.7819022763 0.0000000000 + C #3 1 -0.6188530419 0.0000000000 -0.3572949704 + C #3 2 0.6188530419 0.0000000000 -0.3572949704 + C #4 0.0000000000 0.0000000000 0.7145899407 + O #5 1 0.0000000000 0.7981133411 -0.0000000000 + O #5 2 0.0000000000 -0.7981133411 -0.0000000000 + O #6 1 0.6782737138 0.0000000000 0.3916015112 + O #6 2 -0.6782737138 0.0000000000 0.3916015112 + O #7 0.0000000000 0.0000000000 -0.7832030224 + + + + Kinetic energy integral Hessian + ------------------------------- + + + Symmetry 1 + + FE#1 z C #2 y C #2 z C #3 x C #3 z C #4 z + + FE#1 z -0.231103 + C #2 y -0.000000 2.691180 + C #2 z 0.337919 0.000000 -3.650504 + C #3 x -0.380659 -0.006671 0.000882 1.039763 + C #3 z 0.140841 -0.003852 -0.001038 2.697891 -2.067438 + C #4 z -0.259240 0.003852 0.000245 0.004104 0.006397 1.303079 + O #5 y 0.000000 -2.160208 0.000000 -0.000178 -0.000103 0.000103 + O #5 z -0.008173 0.000000 3.313524 0.000267 0.000860 0.000661 + O #6 x 0.019102 0.000150 -0.000663 -0.761491 -2.321956 0.000128 + O #6 z 0.002142 0.000086 0.000285 -2.322394 1.920093 -0.000095 + O #7 z 0.017614 -0.000086 -0.000431 -0.000090 0.000284 -1.051047 + + O #5 y O #5 z O #6 x O #6 z O #7 z + + O #5 y 2.124646 + O #5 z -0.000000 -3.307141 + O #6 x -0.000541 0.000266 0.736912 + O #6 z -0.000312 0.000026 2.303112 -1.922469 + O #7 z 0.000312 0.000243 0.000011 0.000018 1.033319 + + + Symmetry 2 + + FE#1 x C #2 x C #3 x C #3 z C #4 x O #5 x + + FE#1 x -0.231103 + C #2 x 0.337919 -3.650504 + C #3 x -0.298706 -0.000019 1.057296 + C #3 z -0.380659 0.000882 2.697891 -2.066015 + C #4 x 0.180307 -0.000774 0.001658 0.004104 -1.812177 + O #5 x -0.008173 3.313524 0.001168 0.000267 0.000353 -3.307141 + O #6 x 0.024199 -0.000480 -0.761280 -2.322394 0.000262 0.000333 + O #6 z 0.019102 -0.000663 -2.321956 1.919970 0.000128 0.000266 + O #7 x -0.004443 0.000334 -0.000117 -0.000090 1.630370 -0.000064 + + O #6 x O #6 z O #7 x + + O #6 x 0.736961 + O #6 z 2.303112 -1.922467 + O #7 x 0.000005 0.000011 -1.626085 + + + Symmetry 3 + + FE#1 y C #2 y C #2 z C #3 y C #4 y O #5 y + + FE#1 y 0.055118 + C #2 y -0.554454 2.697695 + C #2 z -0.000000 0.000000 -3.652851 + C #3 y 0.318119 0.009984 -0.003852 -3.622350 + C #4 y 0.159059 0.004992 0.003852 -0.000693 -1.810829 + O #5 y 0.034848 -2.159634 0.000000 -0.000452 -0.000226 2.124645 + O #5 z 0.000000 0.000000 3.313591 -0.000103 0.000103 -0.000000 + O #6 y -0.008459 0.000945 0.000086 3.295427 -0.000035 0.000546 + O #7 y -0.004230 0.000472 -0.000086 -0.000035 1.647731 0.000273 + + O #5 z O #6 y O #7 y + + O #5 z -3.307141 + O #6 y -0.000312 -3.288422 + O #7 y 0.000312 -0.000001 -1.644210 + + + Symmetry 4 + + C #2 x C #3 y O #5 x O #6 y + + C #2 x -3.652851 + C #3 y -0.006671 -3.620964 + O #5 x 3.313591 -0.000178 -3.307141 + O #6 y 0.000150 3.295498 -0.000541 -3.288420 + + + + + FE#1 x FE#1 y FE#1 z C #1 x C #1 y C #1 z + + FE#1 x -0.231103 + FE#1 y 0.000000 0.055118 + FE#1 z 0.000000 0.000000 -0.231103 + + C #1 x 0.168960 0.000000 0.000000 -1.825839 + C #1 y 0.000000 -0.277227 -0.000000 0.000000 1.347219 + C #1 z 0.000000 -0.000000 0.168960 0.000000 0.000000 -1.825839 + + C #2 x 0.168960 0.000000 0.000000 0.000587 0.000000 0.000000 + C #2 y 0.000000 -0.277227 0.000000 0.000000 0.001629 0.000000 + C #2 z 0.000000 0.000000 0.168960 0.000000 -0.000000 0.000587 + + C #1 x -0.149353 0.000000 -0.190330 -0.000005 -0.001668 0.000220 + C #1 y 0.000000 0.159059 0.000000 -0.001668 0.002496 -0.000963 + C #1 z -0.190330 0.000000 0.070421 0.000220 -0.000963 -0.000259 + + C #2 x -0.149353 0.000000 0.190330 -0.000005 0.001668 -0.000220 + C #2 y 0.000000 0.159059 0.000000 0.001668 0.002496 -0.000963 + C #2 z 0.190330 0.000000 0.070421 -0.000220 -0.000963 -0.000259 + + C #4 x 0.180307 0.000000 0.000000 -0.000387 0.000000 0.000000 + C #4 y 0.000000 0.159059 0.000000 0.000000 0.002496 0.001926 + C #4 z 0.000000 0.000000 -0.259240 0.000000 0.001926 0.000122 + + O #1 x -0.004087 0.000000 0.000000 1.656779 0.000000 0.000000 + O #1 y 0.000000 0.017424 0.000000 0.000000 -1.079960 0.000000 + O #1 z 0.000000 0.000000 -0.004087 0.000000 0.000000 1.656779 + + O #2 x -0.004087 0.000000 0.000000 -0.000017 0.000000 0.000000 + O #2 y 0.000000 0.017424 -0.000000 0.000000 0.000144 0.000000 + O #2 z 0.000000 -0.000000 -0.004087 0.000000 0.000000 -0.000017 + + O #1 x 0.012099 0.000000 0.009551 -0.000120 0.000037 -0.000166 + O #1 y 0.000000 -0.004230 0.000000 0.000037 0.000236 0.000022 + O #1 z 0.009551 0.000000 0.001071 -0.000166 0.000022 0.000071 + + O #2 x 0.012099 0.000000 -0.009551 -0.000120 -0.000037 0.000166 + O #2 y 0.000000 -0.004230 0.000000 -0.000037 0.000236 0.000022 + O #2 z -0.009551 0.000000 0.001071 0.000166 0.000022 0.000071 + + O #7 x -0.004443 0.000000 0.000000 0.000167 0.000000 0.000000 + O #7 y 0.000000 -0.004230 0.000000 0.000000 0.000236 -0.000043 + O #7 z 0.000000 0.000000 0.017614 0.000000 -0.000043 -0.000216 + + + C #2 x C #2 y C #2 z C #1 x C #1 y C #1 z + + C #2 x -1.825839 + C #2 y 0.000000 1.347219 + C #2 z 0.000000 -0.000000 -1.825839 + + C #1 x -0.000005 0.001668 0.000220 0.524265 + C #1 y 0.001668 0.002496 0.000963 0.000000 -1.810829 + C #1 z 0.000220 0.000963 -0.000259 1.348946 0.000000 -1.033363 + + C #2 x -0.000005 -0.001668 -0.000220 0.004383 0.000000 0.000000 + C #2 y -0.001668 0.002496 0.000963 0.000000 -0.000346 0.000000 + C #2 z -0.000220 0.000963 -0.000259 0.000000 0.000000 -0.000356 + + C #4 x -0.000387 0.000000 0.000000 0.000829 0.000000 0.002052 + C #4 y 0.000000 0.002496 -0.001926 0.000000 -0.000346 0.000000 + C #4 z 0.000000 -0.001926 0.000122 0.002052 0.000000 0.003198 + + O #1 x -0.000017 0.000000 0.000000 0.000292 -0.000044 0.000067 + O #1 y 0.000000 0.000144 -0.000000 -0.000044 -0.000113 -0.000026 + O #1 z 0.000000 -0.000000 -0.000017 0.000067 -0.000026 0.000215 + + O #2 x 1.656779 0.000000 0.000000 0.000292 0.000044 0.000067 + O #2 y 0.000000 -1.079960 -0.000000 0.000044 -0.000113 0.000026 + O #2 z 0.000000 -0.000000 1.656779 0.000067 0.000026 0.000215 + + O #1 x -0.000120 -0.000037 -0.000166 -0.380693 0.000000 -1.161088 + O #1 y -0.000037 0.000236 -0.000022 0.000000 1.647731 0.000000 + O #1 z -0.000166 -0.000022 0.000071 -1.161088 0.000000 0.960016 + + O #2 x -0.000120 0.000037 0.000166 0.000053 0.000000 -0.000109 + O #2 y 0.000037 0.000236 -0.000022 0.000000 -0.000018 0.000000 + O #2 z 0.000166 -0.000022 0.000071 -0.000109 0.000000 0.000031 + + O #7 x 0.000167 0.000000 0.000000 -0.000058 0.000000 -0.000045 + O #7 y 0.000000 0.000236 0.000043 0.000000 -0.000018 0.000000 + O #7 z 0.000000 0.000043 -0.000216 -0.000045 0.000000 0.000142 + + + C #2 x C #2 y C #2 z C #4 x C #4 y C #4 z + + C #2 x 0.524265 + C #2 y 0.000000 -1.810829 + C #2 z -1.348946 0.000000 -1.033363 + + C #4 x 0.000829 0.000000 -0.002052 -1.812177 + C #4 y 0.000000 -0.000346 0.000000 0.000000 -1.810829 + C #4 z -0.002052 0.000000 0.003198 0.000000 0.000000 1.303079 + + O #1 x 0.000292 0.000044 -0.000067 0.000177 0.000000 0.000000 + O #1 y 0.000044 -0.000113 -0.000026 0.000000 -0.000113 0.000051 + O #1 z -0.000067 -0.000026 0.000215 0.000000 0.000051 0.000331 + + O #2 x 0.000292 -0.000044 -0.000067 0.000177 0.000000 0.000000 + O #2 y -0.000044 -0.000113 0.000026 0.000000 -0.000113 -0.000051 + O #2 z -0.000067 0.000026 0.000215 0.000000 -0.000051 0.000331 + + O #1 x 0.000053 0.000000 0.000109 0.000131 0.000000 0.000064 + O #1 y 0.000000 -0.000018 0.000000 0.000000 -0.000018 0.000000 + O #1 z 0.000109 0.000000 0.000031 0.000064 0.000000 -0.000047 + + O #2 x -0.380693 0.000000 1.161088 0.000131 0.000000 -0.000064 + O #2 y 0.000000 1.647731 0.000000 0.000000 -0.000018 0.000000 + O #2 z 1.161088 0.000000 0.960016 -0.000064 0.000000 -0.000047 + + O #7 x -0.000058 0.000000 0.000045 1.630370 0.000000 0.000000 + O #7 y 0.000000 -0.000018 0.000000 0.000000 1.647731 0.000000 + O #7 z 0.000045 0.000000 0.000142 0.000000 0.000000 -1.051047 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x -1.653570 + O #1 y 0.000000 1.062323 + O #1 z 0.000000 -0.000000 -1.653570 + + O #2 x 0.000000 0.000000 0.000000 -1.653570 + O #2 y 0.000000 -0.000000 -0.000000 0.000000 1.062323 + O #2 z 0.000000 0.000000 0.000000 0.000000 0.000000 -1.653570 + + O #1 x 0.000083 -0.000135 0.000067 0.000083 0.000135 0.000067 + O #1 y -0.000135 0.000136 -0.000078 0.000135 0.000136 0.000078 + O #1 z 0.000067 -0.000078 0.000006 0.000067 0.000078 0.000006 + + O #2 x 0.000083 0.000135 -0.000067 0.000083 -0.000135 -0.000067 + O #2 y 0.000135 0.000136 -0.000078 -0.000135 0.000136 0.000078 + O #2 z -0.000067 -0.000078 0.000006 -0.000067 0.000078 0.000006 + + O #7 x -0.000032 0.000000 0.000000 -0.000032 0.000000 0.000000 + O #7 y 0.000000 0.000136 0.000156 0.000000 0.000136 -0.000156 + O #7 z 0.000000 0.000156 0.000122 0.000000 -0.000156 0.000122 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x 0.368468 + O #1 y 0.000000 -1.644210 + O #1 z 1.151556 0.000000 -0.961234 + + O #2 x 0.000012 0.000000 0.000000 0.368468 + O #2 y 0.000000 -0.000001 0.000000 0.000000 -1.644210 + O #2 z 0.000000 0.000000 -0.000001 -1.151556 0.000000 -0.961234 + + O #7 x 0.000003 0.000000 0.000006 0.000003 0.000000 -0.000006 + O #7 y 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000000 + O #7 z 0.000006 0.000000 0.000009 -0.000006 0.000000 0.000009 + + + O #7 x O #7 y O #7 z + + O #7 x -1.626085 + O #7 y 0.000000 -1.644210 + O #7 z 0.000000 0.000000 1.033319 + + + + + Nuclear attraction integral Hessian + ----------------------------------- + + + Symmetry 1 + + FE#1 z C #2 y C #2 z C #3 x C #3 z C #4 z + + FE#1 z 23.518561 + C #2 y 0.000000 -45.295500 + C #2 z -24.944655 -0.000000 94.411286 + C #3 x 22.868630 -1.893844 1.283557 -12.126620 + C #3 z -12.523560 -1.093411 -1.400611 -62.307223 59.853303 + C #4 z 13.543035 1.093411 0.411288 0.236627 0.153487 -23.904804 + O #5 y -0.000000 19.633913 -0.000000 -1.396905 -0.806504 0.806504 + O #5 z -3.629041 -0.000000 -68.811767 0.335448 -1.056381 -0.237684 + O #6 x 5.353091 -1.380377 1.285632 -2.908096 37.702318 0.611588 + O #6 z -0.400168 -0.796961 -0.519287 37.215020 -45.733887 0.285637 + O #7 z 4.435829 0.796961 0.853746 0.367940 0.707648 9.749042 + + O #5 y O #5 z O #6 x O #6 z O #7 z + + O #5 y -34.481077 + O #5 z 0.000000 73.898684 + O #6 x -1.870193 0.788624 -7.451285 + O #6 z -1.079756 -0.564520 -46.275483 46.410205 + O #7 z 1.079756 0.400709 0.534230 0.522020 -16.668995 + + + Symmetry 2 + + FE#1 x C #2 x C #3 x C #3 z C #4 x O #5 x + + FE#1 x 23.518561 + C #2 x -24.944655 94.411286 + C #3 x 13.882860 0.081513 -11.402142 + C #3 z 22.868630 1.283557 -62.557107 60.798842 + C #4 x -12.863385 -1.070836 -0.264017 0.486511 48.185650 + O #5 x -3.629041 -68.811767 -0.669039 0.335448 -0.625026 73.898684 + O #6 x 5.781049 0.965233 -1.355182 37.225243 0.148020 0.346105 + O #6 z 5.353091 1.285632 37.712541 -45.048287 0.601365 0.788624 + O #7 x -1.745388 -0.630774 -0.273992 0.357717 -33.510405 -0.509916 + + O #6 x O #6 z O #7 x + + O #6 x -5.872647 + O #6 z -46.132973 46.969956 + O #7 x -0.012577 0.391720 36.683052 + + + Symmetry 3 + + FE#1 y C #2 y C #2 z C #3 y C #4 y O #5 y + + FE#1 y 4.915388 + C #2 y 27.168316 -47.244622 + C #2 z 0.000000 -0.000000 94.752527 + C #3 y -23.656984 0.057244 -1.460365 91.266174 + C #4 y -11.828492 0.028622 1.460365 -0.431240 45.848707 + O #5 y 8.928852 20.709684 -0.000000 1.668179 0.834090 -33.343672 + O #5 z -0.000000 -0.000000 -68.306446 -0.813769 0.813769 0.000000 + O #6 y -3.684720 -0.479497 -0.831378 -68.527827 -0.375547 0.801911 + O #7 y -1.842360 -0.239748 0.831378 -0.375547 -34.076140 0.400956 + + O #5 z O #6 y O #7 y + + O #5 z 74.258971 + O #6 y -0.770726 72.542224 + O #7 y 0.770726 -0.276544 36.409384 + + + Symmetry 4 + + C #2 x C #3 y O #5 x O #6 y + + C #2 x 94.752527 + C #3 y -2.529427 92.128653 + O #5 x -68.306446 -1.409490 74.258971 + O #6 y -1.439990 -67.776733 -1.334937 73.095313 + + + + + FE#1 x FE#1 y FE#1 z C #1 x C #1 y C #1 z + + FE#1 x 23.518561 + FE#1 y 0.000000 4.915388 + FE#1 z 0.000000 0.000000 23.518561 + + C #1 x -12.472328 0.000000 0.000000 47.290953 + C #1 y 0.000000 13.584158 0.000000 0.000000 -23.135031 + C #1 z 0.000000 0.000000 -12.472328 0.000000 -0.000000 47.290953 + + C #2 x -12.472328 0.000000 0.000000 -0.085310 0.000000 0.000000 + C #2 y 0.000000 13.584158 -0.000000 0.000000 -0.487280 0.000000 + C #2 z 0.000000 -0.000000 -12.472328 0.000000 -0.000000 -0.085310 + + C #1 x 6.941430 0.000000 11.434315 0.020378 -0.473461 0.320889 + C #1 y 0.000000 -11.828492 0.000000 -0.632357 0.014311 -0.365091 + C #1 z 11.434315 0.000000 -6.261780 0.320889 -0.273353 -0.350153 + + C #2 x 6.941430 0.000000 -11.434315 0.020378 0.473461 -0.320889 + C #2 y 0.000000 -11.828492 0.000000 0.632357 0.014311 -0.365091 + C #2 z -11.434315 0.000000 -6.261780 -0.320889 -0.273353 -0.350153 + + C #4 x -12.863385 0.000000 0.000000 -0.535418 0.000000 0.000000 + C #4 y 0.000000 -11.828492 0.000000 0.000000 0.014311 0.730183 + C #4 z 0.000000 0.000000 13.543035 0.000000 0.546706 0.205644 + + O #1 x -1.814520 0.000000 0.000000 -34.279553 0.000000 0.000000 + O #1 y 0.000000 4.464426 -0.000000 0.000000 10.085899 -0.000000 + O #1 z 0.000000 -0.000000 -1.814520 0.000000 -0.000000 -34.279553 + + O #2 x -1.814520 0.000000 0.000000 -0.126330 0.000000 0.000000 + O #2 y 0.000000 4.464426 0.000000 0.000000 0.268943 0.000000 + O #2 z 0.000000 0.000000 -1.814520 0.000000 -0.000000 -0.126330 + + O #1 x 2.890524 0.000000 2.676545 0.241308 -0.345094 0.321408 + O #1 y 0.000000 -1.842360 0.000000 -0.359997 -0.119874 -0.207845 + O #1 z 2.676545 0.000000 -0.200084 0.321408 -0.199240 -0.129822 + + O #2 x 2.890524 0.000000 -2.676545 0.241308 0.345094 -0.321408 + O #2 y 0.000000 -1.842360 0.000000 0.359997 -0.119874 -0.207845 + O #2 z -2.676545 0.000000 -0.200084 -0.321408 -0.199240 -0.129822 + + O #7 x -1.745388 0.000000 0.000000 -0.315387 0.000000 0.000000 + O #7 y 0.000000 -1.842360 0.000000 0.000000 -0.119874 0.415689 + O #7 z 0.000000 0.000000 4.435829 0.000000 0.398481 0.426873 + + + C #2 x C #2 y C #2 z C #1 x C #1 y C #1 z + + C #2 x 47.290953 + C #2 y 0.000000 -23.135031 + C #2 z 0.000000 0.000000 47.290953 + + C #1 x 0.020378 0.473461 0.320889 -5.882191 + C #1 y 0.632357 0.014311 0.365091 0.000000 45.848707 + C #1 z 0.320889 0.273353 -0.350153 -31.216082 0.000000 30.163036 + + C #2 x 0.020378 -0.473461 -0.320889 0.181119 0.000000 -0.062471 + C #2 y -0.632357 0.014311 0.365091 0.000000 -0.215620 0.000000 + C #2 z -0.320889 0.273353 -0.350153 0.062471 0.000000 -0.236385 + + C #4 x -0.535418 0.000000 0.000000 -0.132009 0.000000 0.243256 + C #4 y 0.000000 0.014311 -0.730183 0.000000 -0.215620 0.000000 + C #4 z 0.000000 -0.546706 0.205644 0.118314 0.000000 0.076743 + + O #1 x -0.126330 0.000000 0.000000 -0.167260 -0.352372 0.083862 + O #1 y 0.000000 0.268943 -0.000000 -0.349226 0.417045 -0.201626 + O #1 z 0.000000 0.000000 -0.126330 0.083862 -0.203442 -0.264095 + + O #2 x -34.279553 0.000000 0.000000 -0.167260 0.352372 0.083862 + O #2 y 0.000000 10.085899 0.000000 0.349226 0.417045 0.201626 + O #2 z 0.000000 0.000000 -34.279553 0.083862 0.203442 -0.264095 + + O #1 x 0.241308 0.345094 0.321408 -1.065820 0.000000 18.731890 + O #1 y 0.359997 -0.119874 0.207845 0.000000 -34.076140 0.000000 + O #1 z 0.321408 0.199240 -0.129822 18.731890 0.000000 -22.695543 + + O #2 x 0.241308 -0.345094 -0.321408 0.388228 0.000000 -0.119269 + O #2 y -0.359997 -0.119874 0.207845 0.000000 -0.187773 0.000000 + O #2 z -0.321408 0.199240 -0.129822 -0.124380 0.000000 -0.171400 + + O #7 x -0.315387 0.000000 0.000000 -0.136996 0.000000 0.178858 + O #7 y 0.000000 -0.119874 -0.415689 0.000000 -0.187773 0.000000 + O #7 z 0.000000 -0.398481 0.426873 0.183970 0.000000 0.353824 + + + C #2 x C #2 y C #2 z C #4 x C #4 y C #4 z + + C #2 x -5.882191 + C #2 y 0.000000 45.848707 + C #2 z 31.216082 0.000000 30.163036 + + C #4 x -0.132009 0.000000 -0.243256 48.185650 + C #4 y 0.000000 -0.215620 0.000000 0.000000 45.848707 + C #4 z -0.118314 0.000000 0.076743 0.000000 0.000000 -23.904804 + + O #1 x -0.167260 0.352372 -0.083862 -0.312513 0.000000 0.000000 + O #1 y 0.349226 0.417045 -0.201626 0.000000 0.417045 0.403252 + O #1 z -0.083862 -0.203442 -0.264095 0.000000 0.406885 -0.118842 + + O #2 x -0.167260 -0.352372 -0.083862 -0.312513 0.000000 0.000000 + O #2 y -0.349226 0.417045 0.201626 0.000000 0.417045 -0.403252 + O #2 z -0.083862 0.203442 -0.264095 0.000000 -0.406885 -0.118842 + + O #1 x 0.388228 0.000000 0.119269 0.074010 0.000000 0.305794 + O #1 y 0.000000 -0.187773 0.000000 0.000000 -0.187773 0.000000 + O #1 z 0.124380 0.000000 -0.171400 0.300683 0.000000 0.142818 + + O #2 x -1.065820 0.000000 -18.731890 0.074010 0.000000 -0.305794 + O #2 y 0.000000 -34.076140 0.000000 0.000000 -0.187773 0.000000 + O #2 z -18.731890 0.000000 -22.695543 -0.300683 0.000000 0.142818 + + O #7 x -0.136996 0.000000 -0.178858 -33.510405 0.000000 0.000000 + O #7 y 0.000000 -0.187773 0.000000 0.000000 -34.076140 0.000000 + O #7 z -0.183970 0.000000 0.353824 0.000000 0.000000 9.749042 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x 37.039414 + O #1 y 0.000000 -16.956187 + O #1 z 0.000000 0.000000 37.039414 + + O #2 x -0.090072 0.000000 0.000000 37.039414 + O #2 y 0.000000 0.284351 -0.000000 0.000000 -16.956187 + O #2 z 0.000000 0.000000 -0.090072 0.000000 -0.000000 37.039414 + + O #1 x 0.086526 -0.467548 0.197156 0.086526 0.467548 0.197156 + O #1 y -0.333734 0.200478 -0.192682 0.333734 0.200478 0.192682 + O #1 z 0.197156 -0.269939 -0.141130 0.197156 0.269939 -0.141130 + + O #2 x 0.086526 0.467548 -0.197156 0.086526 -0.467548 -0.197156 + O #2 y 0.333734 0.200478 -0.192682 -0.333734 0.200478 0.192682 + O #2 z -0.197156 -0.269939 -0.141130 -0.197156 0.269939 -0.141130 + + O #7 x -0.254958 0.000000 0.000000 -0.254958 0.000000 0.000000 + O #7 y 0.000000 0.200478 0.385363 0.000000 0.200478 -0.385363 + O #7 z 0.000000 0.539878 0.200354 0.000000 -0.539878 0.200354 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x -3.330983 + O #1 y 0.000000 36.409384 + O #1 z -23.102114 0.000000 23.345040 + + O #2 x 0.394659 0.000000 0.035627 -3.330983 + O #2 y 0.000000 -0.138272 0.000000 0.000000 36.409384 + O #2 z -0.035627 0.000000 -0.139938 23.102114 0.000000 23.345040 + + O #7 x -0.006288 0.000000 0.195860 -0.006288 0.000000 -0.195860 + O #7 y 0.000000 -0.138272 0.000000 0.000000 -0.138272 0.000000 + O #7 z 0.267115 0.000000 0.261010 -0.267115 0.000000 0.261010 + + + O #7 x O #7 y O #7 z + + O #7 x 36.683052 + O #7 y 0.000000 36.409384 + O #7 z 0.000000 0.000000 -16.668995 + + + + + Highest order reorthonormalization Hessian + ------------------------------------------ + + + Symmetry 1 + + FE#1 z C #2 y C #2 z C #3 x C #3 z C #4 z + + FE#1 z -0.157797 + C #2 y -0.000000 -0.628222 + C #2 z 0.146791 0.000000 -2.081311 + C #3 x -0.114567 -0.006856 -0.000365 -0.904301 + C #3 z 0.075220 -0.003958 0.001910 0.654051 -1.642483 + C #4 z -0.061608 0.003958 0.000639 0.013547 0.016347 -0.251258 + O #5 y 0.000000 0.597346 0.000000 -0.003108 -0.001794 0.001794 + O #5 z -0.015628 0.000000 1.928179 0.000429 -0.001288 -0.000273 + O #6 x 0.016306 -0.002850 0.003279 0.913120 -0.553389 -0.000451 + O #6 z -0.000733 -0.001646 0.000635 -0.552893 1.551075 -0.000352 + O #7 z 0.013755 0.001646 0.003157 -0.000203 -0.000782 0.296504 + + O #5 y O #5 z O #6 x O #6 z O #7 z + + O #5 y -0.639298 + O #5 z -0.000000 -1.910877 + O #6 x 0.000192 -0.000093 -0.933584 + O #6 z 0.000111 -0.000022 0.534350 -1.550601 + O #7 z -0.000111 -0.000092 -0.000001 -0.000002 -0.312540 + + + Symmetry 2 + + FE#1 x C #2 x C #3 x C #3 z C #4 x O #5 x + + FE#1 x -0.157797 + C #2 x 0.146791 -2.081311 + C #3 x -0.057071 0.001489 -0.855963 + C #3 z -0.114567 -0.000365 0.654051 -1.628248 + C #4 x 0.070682 0.001061 0.000704 0.013547 -1.006491 + O #5 x -0.015628 1.928179 -0.000793 0.000429 -0.000768 -1.910877 + O #6 x 0.018095 0.004421 0.911608 -0.552893 -0.000404 -0.000130 + O #6 z 0.016306 0.003279 -0.553389 1.551076 -0.000451 -0.000093 + O #7 x -0.005074 -0.000629 0.000026 -0.000203 0.935216 0.000016 + + O #6 x O #6 z O #7 x + + O #6 x -0.933589 + O #6 z 0.534350 -1.550601 + O #7 x -0.000001 -0.000001 -0.929554 + + + Symmetry 3 + + FE#1 y C #2 y C #2 z C #3 y C #4 y O #5 y + + FE#1 y -0.129114 + C #2 y -0.058340 -0.561819 + C #2 z -0.000000 0.000000 -2.066538 + C #3 y 0.115615 0.015424 -0.003958 -2.016546 + C #4 y 0.057808 0.007712 0.003958 -0.007509 -1.004518 + O #5 y 0.031223 0.597169 0.000000 0.007475 0.003738 -0.639298 + O #5 z 0.000000 0.000000 1.928159 -0.001794 0.001794 -0.000000 + O #6 y -0.011462 -0.000098 -0.001646 1.885467 0.000074 -0.000205 + O #7 y -0.005731 -0.000049 0.001646 0.000074 0.942697 -0.000102 + + O #5 z O #6 y O #7 y + + O #5 z -1.910877 + O #6 y 0.000111 -1.873776 + O #7 y -0.000111 0.000000 -0.936888 + + + Symmetry 4 + + C #2 x C #3 y O #5 x O #6 y + + C #2 x -2.066538 + C #3 y -0.006856 -2.001527 + O #5 x 1.928159 -0.003108 -1.910877 + O #6 y -0.002850 1.885320 0.000192 -1.873776 + + + + + FE#1 x FE#1 y FE#1 z C #1 x C #1 y C #1 z + + FE#1 x -0.157797 + FE#1 y 0.000000 -0.129114 + FE#1 z 0.000000 0.000000 -0.157797 + + C #1 x 0.073396 0.000000 0.000000 -1.036962 + C #1 y 0.000000 -0.029170 -0.000000 0.000000 -0.297510 + C #1 z 0.000000 -0.000000 0.073396 0.000000 0.000000 -1.036962 + + C #2 x 0.073396 0.000000 0.000000 -0.003693 0.000000 0.000000 + C #2 y 0.000000 -0.029170 0.000000 0.000000 0.016601 0.000000 + C #2 z 0.000000 0.000000 0.073396 0.000000 -0.000000 -0.003693 + + C #1 x -0.028535 0.000000 -0.057283 0.000372 -0.001714 -0.000091 + C #1 y 0.000000 0.057808 0.000000 -0.001714 0.003856 -0.000990 + C #1 z -0.057283 0.000000 0.037610 -0.000091 -0.000990 0.000478 + + C #2 x -0.028535 0.000000 0.057283 0.000372 0.001714 0.000091 + C #2 y 0.000000 0.057808 0.000000 0.001714 0.003856 -0.000990 + C #2 z 0.057283 0.000000 0.037610 0.000091 -0.000990 0.000478 + + C #4 x 0.070682 0.000000 0.000000 0.000530 0.000000 0.000000 + C #4 y 0.000000 0.057808 0.000000 0.000000 0.003856 0.001979 + C #4 z 0.000000 0.000000 -0.061608 0.000000 0.001979 0.000319 + + O #1 x -0.007814 0.000000 0.000000 0.964085 0.000000 0.000000 + O #1 y 0.000000 0.015612 0.000000 0.000000 0.298629 0.000000 + O #1 z 0.000000 0.000000 -0.007814 0.000000 0.000000 0.964085 + + O #2 x -0.007814 0.000000 0.000000 0.000005 0.000000 0.000000 + O #2 y 0.000000 0.015612 -0.000000 0.000000 -0.000044 -0.000000 + O #2 z 0.000000 -0.000000 -0.007814 0.000000 -0.000000 0.000005 + + O #1 x 0.009048 0.000000 0.008153 0.001105 -0.000713 0.000820 + O #1 y 0.000000 -0.005731 0.000000 -0.000713 -0.000025 -0.000411 + O #1 z 0.008153 0.000000 -0.000366 0.000820 -0.000411 0.000159 + + O #2 x 0.009048 0.000000 -0.008153 0.001105 0.000713 -0.000820 + O #2 y 0.000000 -0.005731 0.000000 0.000713 -0.000025 -0.000411 + O #2 z -0.008153 0.000000 -0.000366 -0.000820 -0.000411 0.000159 + + O #7 x -0.005074 0.000000 0.000000 -0.000315 0.000000 0.000000 + O #7 y 0.000000 -0.005731 0.000000 0.000000 -0.000025 0.000823 + O #7 z 0.000000 0.000000 0.013755 0.000000 0.000823 0.001578 + + + C #2 x C #2 y C #2 z C #1 x C #1 y C #1 z + + C #2 x -1.036962 + C #2 y 0.000000 -0.297510 + C #2 z 0.000000 -0.000000 -1.036962 + + C #1 x 0.000372 0.001714 -0.000091 -0.440066 + C #1 y 0.001714 0.003856 0.000990 0.000000 -1.004518 + C #1 z -0.000091 0.000990 0.000478 0.327026 0.000000 -0.817683 + + C #2 x 0.000372 -0.001714 0.000091 0.012085 0.000000 0.000000 + C #2 y -0.001714 0.003856 0.000990 0.000000 -0.003755 0.000000 + C #2 z 0.000091 0.000990 0.000478 0.000000 0.000000 -0.003559 + + C #4 x 0.000530 0.000000 0.000000 0.000352 0.000000 0.006774 + C #4 y 0.000000 0.003856 -0.001979 0.000000 -0.003755 0.000000 + C #4 z 0.000000 -0.001979 0.000319 0.006774 0.000000 0.008174 + + O #1 x 0.000005 0.000000 0.000000 -0.000198 -0.000777 0.000107 + O #1 y 0.000000 -0.000044 0.000000 -0.000777 0.001869 -0.000449 + O #1 z 0.000000 0.000000 0.000005 0.000107 -0.000449 -0.000322 + + O #2 x 0.964085 0.000000 0.000000 -0.000198 0.000777 0.000107 + O #2 y 0.000000 0.298629 -0.000000 0.000777 0.001869 0.000449 + O #2 z 0.000000 -0.000000 0.964085 0.000107 0.000449 -0.000322 + + O #1 x 0.001105 0.000713 0.000820 0.456182 0.000000 -0.276570 + O #1 y 0.000713 -0.000025 0.000411 0.000000 0.942697 0.000000 + O #1 z 0.000820 0.000411 0.000159 -0.276570 0.000000 0.775538 + + O #2 x 0.001105 -0.000713 -0.000820 -0.000378 0.000000 0.000124 + O #2 y -0.000713 -0.000025 0.000411 0.000000 0.000037 0.000000 + O #2 z -0.000820 0.000411 0.000159 0.000124 0.000000 -0.000000 + + O #7 x -0.000315 0.000000 0.000000 0.000013 0.000000 -0.000102 + O #7 y 0.000000 -0.000025 -0.000823 0.000000 0.000037 0.000000 + O #7 z 0.000000 -0.000823 0.001578 -0.000102 0.000000 -0.000391 + + + C #2 x C #2 y C #2 z C #4 x C #4 y C #4 z + + C #2 x -0.440066 + C #2 y 0.000000 -1.004518 + C #2 z -0.327026 0.000000 -0.817683 + + C #4 x 0.000352 0.000000 -0.006774 -1.006491 + C #4 y 0.000000 -0.003755 0.000000 0.000000 -1.004518 + C #4 z -0.006774 0.000000 0.008174 0.000000 0.000000 -0.251258 + + O #1 x -0.000198 0.000777 -0.000107 -0.000384 0.000000 0.000000 + O #1 y 0.000777 0.001869 -0.000449 0.000000 0.001869 0.000897 + O #1 z -0.000107 -0.000449 -0.000322 0.000000 0.000897 -0.000136 + + O #2 x -0.000198 -0.000777 -0.000107 -0.000384 0.000000 0.000000 + O #2 y -0.000777 0.001869 0.000449 0.000000 0.001869 -0.000897 + O #2 z -0.000107 0.000449 -0.000322 0.000000 -0.000897 -0.000136 + + O #1 x -0.000378 0.000000 -0.000124 -0.000202 0.000000 -0.000226 + O #1 y 0.000000 0.000037 0.000000 0.000000 0.000037 0.000000 + O #1 z -0.000124 0.000000 -0.000000 -0.000226 0.000000 -0.000176 + + O #2 x 0.456182 0.000000 0.276570 -0.000202 0.000000 0.000226 + O #2 y 0.000000 0.942697 0.000000 0.000000 0.000037 0.000000 + O #2 z 0.276570 0.000000 0.775538 0.000226 0.000000 -0.000176 + + O #7 x 0.000013 0.000000 0.000102 0.935216 0.000000 0.000000 + O #7 y 0.000000 0.000037 0.000000 0.000000 0.942697 0.000000 + O #7 z 0.000102 0.000000 -0.000391 0.000000 0.000000 0.296504 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x -0.955438 + O #1 y 0.000000 -0.319649 + O #1 z 0.000000 -0.000000 -0.955438 + + O #2 x -0.000000 0.000000 0.000000 -0.955438 + O #2 y 0.000000 0.000000 -0.000000 0.000000 -0.319649 + O #2 z 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.955438 + + O #1 x -0.000032 0.000048 -0.000023 -0.000032 -0.000048 -0.000023 + O #1 y 0.000048 -0.000051 0.000028 -0.000048 -0.000051 -0.000028 + O #1 z -0.000023 0.000028 -0.000005 -0.000023 -0.000028 -0.000005 + + O #2 x -0.000032 -0.000048 0.000023 -0.000032 0.000048 0.000023 + O #2 y -0.000048 -0.000051 0.000028 0.000048 -0.000051 -0.000028 + O #2 z 0.000023 0.000028 -0.000005 0.000023 -0.000028 -0.000005 + + O #7 x 0.000008 0.000000 0.000000 0.000008 0.000000 0.000000 + O #7 y 0.000000 -0.000051 -0.000055 0.000000 -0.000051 0.000055 + O #7 z 0.000000 -0.000055 -0.000046 0.000000 0.000055 -0.000046 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x -0.466793 + O #1 y 0.000000 -0.936888 + O #1 z 0.267175 0.000000 -0.775300 + + O #2 x -0.000001 0.000000 0.000000 -0.466793 + O #2 y 0.000000 0.000000 0.000000 0.000000 -0.936888 + O #2 z 0.000000 0.000000 0.000000 -0.267175 0.000000 -0.775300 + + O #7 x -0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000001 + O #7 y 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + O #7 z -0.000001 0.000000 -0.000001 0.000001 0.000000 -0.000001 + + + O #7 x O #7 y O #7 z + + O #7 x -0.929554 + O #7 y 0.000000 -0.936888 + O #7 z 0.000000 0.000000 -0.312540 + + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + + Electronic contributions to static part of dipole moment derivatives + -------------------------------------------------------------------- + + + Total dipole moment derivatives + ------------------------------- + + + Symmetry 1 + Ez + + FE#1 z -26.80332065 + C #2 y -0.00000000 + C #2 z -11.54048451 + C #3 x -3.00401732 + C #3 z -13.27960067 + C #4 z -9.24135565 + O #5 y 0.00000000 + O #5 z -16.24177771 + O #6 x 3.15646070 + O #6 z -14.41802398 + O #7 z -4.47543683 + + Symmetry 2 + Ex + + FE#1 x -26.80332065 + C #2 x -11.54048451 + C #3 x -16.74834109 + C #3 z -3.00401732 + C #4 x -5.77261523 + O #5 x -16.24177771 + O #6 x -10.77325711 + O #6 z 3.15646070 + O #7 x -8.12020371 + + Symmetry 3 + Ey + + FE#1 y -26.91006710 + C #2 y -18.74260515 + C #2 z 0.00000000 + C #3 y -11.41250625 + C #4 y -5.70625313 + O #5 y -8.83924750 + O #5 z -0.00000000 + O #6 y -16.25954725 + O #7 y -8.12977362 + + + + Ex Ey Ez + + FE#1 x -26.803321 0.000000 0.000000 + FE#1 y 0.000000 -26.910067 0.000000 + FE#1 z 0.000000 0.000000 -26.803321 + + C #21 x -5.770242 0.000000 0.000000 + C #21 y 0.000000 -9.371303 -0.000000 + C #21 z 0.000000 0.000000 -5.770242 + + C #22 x -5.770242 0.000000 0.000000 + C #22 y 0.000000 -9.371303 0.000000 + C #22 z 0.000000 -0.000000 -5.770242 + + C #31 x -8.374171 0.000000 -1.502009 + C #31 y 0.000000 -5.706253 0.000000 + C #31 z -1.502009 0.000000 -6.639800 + + C #32 x -8.374171 0.000000 1.502009 + C #32 y 0.000000 -5.706253 0.000000 + C #32 z 1.502009 0.000000 -6.639800 + + C #4 x -5.772615 0.000000 0.000000 + C #4 y 0.000000 -5.706253 0.000000 + C #4 z 0.000000 0.000000 -9.241356 + + O #51 x -8.120889 0.000000 0.000000 + O #51 y 0.000000 -4.419624 0.000000 + O #51 z 0.000000 -0.000000 -8.120889 + + O #52 x -8.120889 0.000000 0.000000 + O #52 y 0.000000 -4.419624 -0.000000 + O #52 z 0.000000 0.000000 -8.120889 + + O #61 x -5.386629 0.000000 1.578230 + O #61 y 0.000000 -8.129774 0.000000 + O #61 z 1.578230 0.000000 -7.209012 + + O #62 x -5.386629 0.000000 -1.578230 + O #62 y 0.000000 -8.129774 0.000000 + O #62 z -1.578230 0.000000 -7.209012 + + O #7 x -8.120204 0.000000 0.000000 + O #7 y 0.000000 -8.129774 0.000000 + O #7 z 0.000000 0.000000 -4.475437 + + Evaluation of 1e integral derivatives required 2.81 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000006 + C #2 y -7.8731763310 + C #2 z 0.0000000002 + C #3 x -4.2037242583 + C #3 z -2.4270213315 + C #4 z 2.4270213321 + O #5 y 71.4845488097 + O #5 z -0.0000000000 + O #6 x 60.9130009540 + O #6 z 35.1681374979 + O #7 z -35.1681374980 + + + FE#1 0.0000000000 0.0000000000 -0.0000000006 + C #2 1 0.0000000000 -3.9365881655 0.0000000001 + C #2 2 0.0000000000 3.9365881655 0.0000000001 + C #3 1 -2.1018621291 0.0000000000 -1.2135106658 + C #3 2 2.1018621291 0.0000000000 -1.2135106658 + C #4 0.0000000000 0.0000000000 2.4270213321 + O #5 1 0.0000000000 35.7422744049 -0.0000000000 + O #5 2 0.0000000000 -35.7422744049 -0.0000000000 + O #6 1 30.4565004770 0.0000000000 17.5840687490 + O #6 2 -30.4565004770 0.0000000000 17.5840687490 + O #7 0.0000000000 0.0000000000 -35.1681374980 + + + Evaluation of 2e integral derivatives required 221.60 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0000010814 + C #2 z -0.0000000000 + C #3 x 0.0000010341 + C #3 z 0.0000005970 + C #4 z -0.0000005970 + O #5 y -0.0000013813 + O #5 z 0.0000000000 + O #6 x -0.0000007793 + O #6 z -0.0000004499 + O #7 z 0.0000004499 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0000005407 -0.0000000000 + C #2 2 0.0000000000 -0.0000005407 -0.0000000000 + C #3 1 0.0000005170 0.0000000000 0.0000002985 + C #3 2 -0.0000005170 0.0000000000 0.0000002985 + C #4 0.0000000000 0.0000000000 -0.0000005970 + O #5 1 0.0000000000 -0.0000006906 0.0000000000 + O #5 2 0.0000000000 0.0000006906 0.0000000000 + O #6 1 -0.0000003896 0.0000000000 -0.0000002250 + O #6 2 0.0000003896 0.0000000000 -0.0000002250 + O #7 0.0000000000 0.0000000000 0.0000004499 + + + Molecular gradient norm 0.242E-05 + + Molecular hessian + ----------------- + + + Symmetry 1 + + FE#1 z C #2 y C #2 z C #3 x C #3 z C #4 z + + FE#1 z 0.399166 + C #2 y 0.000000 2.461583 + C #2 z -0.173966 0.000000 0.246647 + C #3 x -0.032239 0.055238 -0.030513 1.878664 + C #3 z -0.125657 0.031892 0.033611 0.954748 0.722584 + C #4 z -0.090748 -0.031892 -0.009620 -0.034789 -0.046901 1.181451 + O #5 y -0.000000 -2.144213 -0.000000 -0.057353 -0.033113 0.033113 + O #5 z 0.053899 -0.000000 -0.099097 0.006723 -0.006746 0.002449 + O #6 x -0.064115 -0.056424 0.012680 -1.623825 -0.888141 0.009868 + O #6 z -0.004779 -0.032577 -0.005705 -0.878579 -0.587821 0.019211 + O #7 z -0.057915 0.032577 0.008129 0.014649 0.010931 -1.055842 + + O #5 y O #5 z O #6 x O #6 z O #7 z + + O #5 y 2.227503 + O #5 z 0.000000 0.049015 + O #6 x 0.038861 -0.001940 1.667772 + O #6 z 0.022436 0.001439 0.936659 0.582435 + O #7 z -0.022436 -0.000960 -0.005011 -0.004781 1.100439 + + + Symmetry 2 + + FE#1 x C #2 x C #3 x C #3 z C #4 x O #5 x + + FE#1 x 0.399166 + C #2 x -0.173966 0.246647 + C #3 x -0.162883 -0.001623 1.743927 + C #3 z -0.032239 -0.030513 0.956073 0.693580 + C #4 x -0.053522 0.025614 -0.005966 -0.036113 0.078238 + O #5 x 0.053899 -0.099097 0.001017 0.006723 -0.005314 0.049015 + O #6 x -0.078813 0.008937 -1.581173 -0.875731 -0.001579 -0.000800 + O #6 z -0.064115 0.012680 -0.885293 -0.580432 0.007020 -0.001940 + O #7 x 0.016119 -0.006513 0.006701 0.011801 -0.037470 0.001280 + + O #6 x O #6 z O #7 x + + O #6 x 1.653994 + O #6 z 0.933938 0.579352 + O #7 x -0.000566 -0.002290 0.020449 + + + Symmetry 3 + + FE#1 y C #2 y C #2 z C #3 y C #4 y O #5 y + + FE#1 y 0.424038 + C #2 y -0.160323 2.267846 + C #2 z -0.000000 0.000000 0.191041 + C #3 y -0.133236 -0.021730 0.048496 0.212196 + C #4 y -0.066618 -0.010865 -0.048496 0.018609 0.096793 + O #5 y -0.114108 -2.094348 -0.000000 0.005649 0.002825 2.204748 + O #5 z -0.000000 0.000000 -0.084286 -0.010070 0.010070 -0.000000 + O #6 y 0.033498 0.012946 -0.007838 -0.076967 -0.004522 -0.003178 + O #7 y 0.016749 0.006473 0.007838 -0.004522 -0.036222 -0.001589 + + O #5 z O #6 y O #7 y + + O #5 z 0.045218 + O #6 y 0.001866 0.037396 + O #7 y -0.001866 0.000826 0.018285 + + + Symmetry 4 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C #2 z 0.016119 0.000000 -0.062829 0.007628 0.007973 0.008403 + + C #4 x -0.053522 0.000000 0.000000 0.012807 0.000000 0.000000 + C #4 y 0.000000 -0.066618 0.000000 0.000000 -0.005432 -0.024248 + C #4 z 0.000000 0.000000 -0.090748 0.000000 -0.015946 -0.004810 + + O #1 x 0.026950 0.000000 0.000000 -0.045846 0.000000 0.000000 + O #1 y 0.000000 -0.057054 -0.000000 0.000000 -1.059640 -0.000000 + O #1 z 0.000000 -0.000000 0.026950 0.000000 0.000000 -0.045846 + + O #2 x 0.026950 0.000000 0.000000 -0.003703 0.000000 0.000000 + O #2 y 0.000000 -0.057054 0.000000 0.000000 0.012466 0.000000 + O #2 z 0.000000 0.000000 0.026950 0.000000 -0.000000 -0.003703 + + O #1 x -0.039406 0.000000 -0.032058 0.002234 -0.014106 0.003170 + O #1 y 0.000000 0.016749 0.000000 -0.003394 0.003236 -0.001959 + O #1 z -0.032058 0.000000 -0.002389 0.003170 -0.008144 -0.001426 + + O #2 x -0.039406 0.000000 0.032058 0.002234 0.014106 -0.003170 + O #2 y 0.000000 0.016749 0.000000 0.003394 0.003236 -0.001959 + O #2 z 0.032058 0.000000 -0.002389 -0.003170 -0.008144 -0.001426 + + O #7 x 0.016119 0.000000 0.000000 -0.003256 0.000000 0.000000 + O #7 y 0.000000 0.016749 0.000000 0.000000 0.003237 0.003919 + O #7 z 0.000000 0.000000 -0.057915 0.000000 0.016288 0.004064 + + + C #2 x C #2 y C #2 z C #1 x C #1 y C #1 z + + C #2 x 0.109422 + C #2 y 0.000000 1.182357 + C #2 z 0.000000 -0.000000 0.109422 + + C #1 x -0.000406 -0.013809 -0.007628 0.905648 + C #1 y -0.021000 -0.005432 -0.012124 0.000000 0.096793 + C #1 z -0.007628 -0.007973 0.008403 0.477705 0.000000 0.354041 + + C #2 x -0.000406 0.013809 0.007628 -0.033684 0.000000 0.000331 + C #2 y 0.021000 -0.005432 -0.012124 0.000000 0.009305 0.000000 + C #2 z 0.007628 -0.007973 0.008403 -0.000331 0.000000 0.007251 + + C #4 x 0.012807 0.000000 0.000000 -0.002983 0.000000 -0.018057 + C #4 y 0.000000 -0.005432 0.024248 0.000000 0.009305 0.000000 + C #4 z 0.000000 0.015946 -0.004810 -0.017394 0.000000 -0.023451 + + O #1 x -0.003703 0.000000 0.000000 0.000254 -0.004360 0.001681 + O #1 y 0.000000 0.012466 -0.000000 -0.014338 0.001412 -0.008278 + O #1 z 0.000000 0.000000 -0.003703 0.001681 -0.002517 -0.001686 + + O #2 x -0.045846 0.000000 0.000000 0.000254 0.004360 0.001681 + O #2 y 0.000000 -1.059640 0.000000 0.014338 0.001412 0.008278 + O #2 z 0.000000 -0.000000 -0.045846 0.001681 0.002517 -0.001686 + + O #1 x 0.002234 0.014106 0.003170 -0.801249 0.000000 -0.440968 + O #1 y 0.003394 0.003236 0.001959 0.000000 -0.036222 0.000000 + O #1 z 0.003170 0.008144 -0.001426 -0.440968 0.000000 -0.292063 + + O #2 x 0.002234 -0.014106 -0.003170 0.010663 0.000000 0.003102 + O #2 y -0.003394 0.003236 0.001959 0.000000 -0.002261 0.000000 + O #2 z -0.003170 0.008144 -0.001426 0.001678 0.000000 -0.001847 + + O #7 x -0.003256 0.000000 0.000000 0.003350 0.000000 0.005900 + O #7 y 0.000000 0.003237 -0.003919 0.000000 -0.002261 0.000000 + O #7 z 0.000000 -0.016288 0.004064 0.007324 0.000000 0.005465 + + + C #2 x C #2 y C #2 z C #4 x C #4 y C #4 z + + C #2 x 0.905648 + C #2 y 0.000000 0.096793 + C #2 z -0.477705 0.000000 0.354041 + + C #4 x -0.002983 0.000000 0.018057 0.078238 + C #4 y 0.000000 0.009305 0.000000 0.000000 0.096793 + C #4 z 0.017394 0.000000 -0.023451 0.000000 0.000000 1.181451 + + O #1 x 0.000254 0.004360 -0.001681 -0.002657 0.000000 0.000000 + O #1 y 0.014338 0.001412 -0.008278 0.000000 0.001412 0.016556 + O #1 z -0.001681 -0.002517 -0.001686 0.000000 0.005035 0.001224 + + O #2 x 0.000254 -0.004360 -0.001681 -0.002657 0.000000 0.000000 + O #2 y -0.014338 0.001412 0.008278 0.000000 0.001412 -0.016556 + O #2 z -0.001681 0.002517 -0.001686 0.000000 -0.005035 0.001224 + + O #1 x 0.010663 0.000000 -0.003102 -0.000790 0.000000 0.004934 + O #1 y 0.000000 -0.002261 0.000000 0.000000 -0.002261 0.000000 + O #1 z -0.001678 0.000000 -0.001847 0.003510 0.000000 0.009606 + + O #2 x -0.801249 0.000000 0.440968 -0.000790 0.000000 -0.004934 + O #2 y 0.000000 -0.036222 0.000000 0.000000 -0.002261 0.000000 + O #2 z 0.440968 0.000000 -0.292063 -0.003510 0.000000 0.009606 + + O #7 x 0.003350 0.000000 -0.005900 -0.037470 0.000000 0.000000 + O #7 y 0.000000 -0.002261 0.000000 0.000000 -0.036222 0.000000 + O #7 z -0.007324 0.000000 0.005465 0.000000 0.000000 -1.055842 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x 0.023558 + O #1 y 0.000000 1.108063 + O #1 z 0.000000 -0.000000 0.023558 + + O #2 x 0.000949 0.000000 0.000000 0.023558 + O #2 y 0.000000 -0.005689 -0.000000 0.000000 1.108063 + O #2 z 0.000000 0.000000 0.000949 0.000000 0.000000 0.023558 + + O #1 x -0.000200 0.009715 -0.000485 -0.000200 -0.009715 -0.000485 + O #1 y 0.000808 -0.000794 0.000467 -0.000808 -0.000794 -0.000467 + O #1 z -0.000485 0.005609 0.000360 -0.000485 -0.005609 0.000360 + + O #2 x -0.000200 -0.009715 0.000485 -0.000200 0.009715 0.000485 + O #2 y -0.000808 -0.000794 0.000467 0.000808 -0.000794 -0.000467 + O #2 z 0.000485 0.005609 0.000360 0.000485 -0.005609 0.000360 + + O #7 x 0.000640 0.000000 0.000000 0.000640 0.000000 0.000000 + O #7 y 0.000000 -0.000795 -0.000933 0.000000 -0.000795 0.000933 + O #7 z 0.000000 -0.011218 -0.000480 0.000000 0.011218 -0.000480 + + + O #1 x O #1 y O #1 z O #2 x O #2 y O #2 z + + O #1 x 0.830442 + O #1 y 0.000000 0.018285 + O #1 z 0.467649 0.000000 0.290447 + + O #2 x -0.003445 0.000000 -0.000680 0.830442 + O #2 y 0.000000 0.000413 0.000000 0.000000 0.018285 + O #2 z 0.000680 0.000000 0.000771 -0.467649 0.000000 0.290447 + + O #7 x -0.000283 0.000000 -0.001145 -0.000283 0.000000 0.001145 + O #7 y 0.000000 0.000413 0.000000 0.000000 0.000413 0.000000 + O #7 z -0.002506 0.000000 -0.002391 0.002506 0.000000 -0.002391 + + + O #7 x O #7 y O #7 z + + O #7 x 0.020449 + O #7 y 0.000000 0.018285 + O #7 z 0.000000 0.000000 1.100439 + + + + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + + Total dipole moment derivatives + ------------------------------- + + + Symmetry 1 + Ez + + FE#1 z -2.26567356 + C #2 y 0.00000000 + C #2 z 1.19930857 + C #3 x 1.54334724 + C #3 z 1.48401357 + C #4 z 2.07858464 + O #5 y -0.00000000 + O #5 z -0.30475294 + O #6 x -1.03820177 + O #6 z -0.86158080 + O #7 z -1.32989947 + + Symmetry 2 + Ex + + FE#1 x -2.26567372 + C #2 x 1.19930857 + C #3 x 3.26611728 + C #3 z 1.54334716 + C #4 x 0.29648089 + O #5 x -0.30475298 + O #6 x -2.06039286 + O #6 z -1.03820186 + O #7 x -0.13108718 + + Symmetry 3 + Ey + + FE#1 y -2.30106910 + C #2 y 4.86416925 + C #2 z 0.00000000 + C #3 y 0.78241515 + C #4 y 0.39120761 + O #5 y -3.28325991 + O #5 z 0.00000002 + O #6 y -0.30230987 + O #7 y -0.15115314 + + + + Ex Ey Ez + + FE#1 x -2.265674 0.000000 0.000000 + FE#1 y 0.000000 -2.301069 0.000000 + FE#1 z 0.000000 0.000000 -2.265674 + + C #21 x 0.599654 0.000000 0.000000 + C #21 y 0.000000 2.432085 0.000000 + C #21 z 0.000000 0.000000 0.599654 + + C #22 x 0.599654 0.000000 0.000000 + C #22 y 0.000000 2.432085 -0.000000 + C #22 z 0.000000 -0.000000 0.599654 + + C #31 x 1.633059 0.000000 0.771674 + C #31 y 0.000000 0.391208 0.000000 + C #31 z 0.771674 0.000000 0.742007 + + C #32 x 1.633059 0.000000 -0.771674 + C #32 y 0.000000 0.391208 0.000000 + C #32 z -0.771674 0.000000 0.742007 + + C #4 x 0.296481 0.000000 0.000000 + C #4 y 0.000000 0.391208 0.000000 + C #4 z 0.000000 0.000000 2.078585 + + O #51 x -0.152376 0.000000 0.000000 + O #51 y 0.000000 -1.641630 -0.000000 + O #51 z 0.000000 0.000000 -0.152376 + + O #52 x -0.152376 0.000000 0.000000 + O #52 y 0.000000 -1.641630 0.000000 + O #52 z 0.000000 -0.000000 -0.152376 + + O #61 x -1.030196 0.000000 -0.519101 + O #61 y 0.000000 -0.151155 0.000000 + O #61 z -0.519101 0.000000 -0.430790 + + O #62 x -1.030196 0.000000 0.519101 + O #62 y 0.000000 -0.151155 0.000000 + O #62 z 0.519101 0.000000 -0.430790 + + O #7 x -0.131087 0.000000 0.000000 + O #7 y 0.000000 -0.151153 0.000000 + O #7 z 0.000000 0.000000 -1.329899 + + @CHECKOUT-I, Total execution time (CPU/WALL): 224.38/ 159.73 seconds. +--executable xvdint finished with status 0 in 159.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000252 + 0.000000000000000 0.000000540705288 -0.000000000001272 + 0.000000000000000 -0.000000540705288 -0.000000000001272 + 0.000000517027688 0.000000000000000 0.000000298508163 + -0.000000517027688 0.000000000000000 0.000000298508163 + 0.000000000000000 0.000000000000000 -0.000000597017050 + 0.000000000000000 -0.000000690632341 0.000000000000602 + 0.000000000000000 0.000000690632341 0.000000000000602 + -0.000000389630484 0.000000000000000 -0.000000224953937 + 0.000000389630484 0.000000000000000 -0.000000224953937 + 0.000000000000000 0.000000000000000 0.000000449910499 + + masses used (in AMU) in vibrational analysis: + 55.934939300 12.000000000 12.000000000 + 12.000000000 12.000000000 12.000000000 + 15.994914630 15.994914630 15.994914630 + 15.994914630 15.994914630 + Normal Coordinate Analysis + ---------------------------------------------------------------- + Irreducible Harmonic Infrared Type + Representation Frequency Intensity + ---------------------------------------------------------------- + (cm-1) (km/mol) + ---------------------------------------------------------------- + ---- 0.1096i 0.0000 TRANSLATION + ---- 0.0260 0.0000 TRANSLATION + ---- 0.0615 0.0000 ROTATION + ---- 0.1023 0.0000 TRANSLATION + ---- 0.2243 0.0000 ROTATION + ---- 0.2292 0.0000 ROTATION + A1' 62.0410 0.3713 VIBRATION + A2' 62.0410 0.3713 VIBRATION + A2'' 96.2460 0.0000 VIBRATION + A1'' 96.2460 0.0000 VIBRATION + A2'' 103.0586 0.4154 VIBRATION + A1' 108.0511 0.2397 VIBRATION + A2' 108.0512 0.2397 VIBRATION + A1'' 372.4225 0.0000 VIBRATION + A2'' 372.4225 0.0000 VIBRATION + A2' 375.4429 0.0000 VIBRATION + A1' 409.0424 0.0000 VIBRATION + A1' 441.8292 0.0000 VIBRATION + A1' 447.1146 2.8843 VIBRATION + A2' 447.1146 2.8843 VIBRATION + A2'' 471.9470 10.9574 VIBRATION + A2' 486.6879 7.3536 VIBRATION + A1' 486.6879 7.3537 VIBRATION + A2'' 567.3714 0.0000 VIBRATION + A1'' 567.3714 0.0000 VIBRATION + A2'' 620.7956 156.6737 VIBRATION + A2' 658.6194 175.0218 VIBRATION + A1' 658.6194 175.0218 VIBRATION + A2'' 2045.8307 1255.2834 VIBRATION + E' 2051.3963 665.3175 VIBRATION + E' 2051.3963 665.3175 VIBRATION + A1' 2055.0459 0.0000 VIBRATION + A1' 2124.4346 0.0000 VIBRATION + ---------------------------------------------------------------- + + + Normal Coordinates + + A1' A2' A2'' + 62.04 62.04 96.25 + VIBRATION VIBRATION VIBRATION + FE -0.000-0.0000 0.0653 0.0653 0.0000 0.0000 -0.0000 0.0000 -0.0000 + C -0.000 0.0000 0.1702 0.1702 0.0000 0.0000 -0.0000 0.0000 0.1398 + C 0.119 0.0000 -0.1775 -0.0398 0.0000 0.1193 -0.0000 0.0871 -0.0000 + C 0.000-0.0000 0.0290 -0.2464 0.0000 0.0000 -0.0000 -0.1742 -0.0000 + C -0.119-0.0000 -0.1775 -0.0398 0.0000 -0.1193 -0.0000 0.0871 0.0000 + C -0.000-0.0000 0.1702 0.1702 0.0000 0.0000 0.0000 0.0000 -0.1398 + O -0.000 0.0000 0.3704 0.3704 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+--------------------------------------------------------------------------- +rFeCA 0.000000 0.412528 -0.406065 +rFeCE 0.577310 -0.331729 -0.337813 +a90 -0.000351 -0.000000 0.000000 +rFeCE -0.000000 -0.331730 -0.337813 +a120 0.000966 -0.000000 0.000000 +dn90 0.000203 -0.000000 0.000000 +rFeCE -0.577310 -0.331729 -0.337813 +a120 -0.000000 0.000000 -0.000000 +d90 0.000203 -0.000000 0.000000 +rFeCA 0.000000 0.412528 -0.406065 +a90 -0.000351 -0.000000 0.000000 +dn90 0.000203 -0.000000 0.000000 +rFeOA 0.000000 -0.289750 0.284309 +a90 -0.000950 -0.000000 -0.000000 +d90 -0.000549 0.000000 0.000000 +rFeOA 0.000000 -0.289750 0.284309 +a90 -0.000950 -0.000000 -0.000000 +dn90 0.000549 -0.000000 -0.000000 +rFeOE -0.408299 0.232091 0.235376 +a90 -0.000351 -0.000000 0.000000 +d0 0.001080 -0.000000 0.000000 +rFeOE 0.000000 0.232091 0.235376 +a90 -0.000000 0.000000 -0.000000 +d0 -0.002159 0.000000 0.000000 +rFeOE 0.408299 0.232091 0.235376 +a90 0.000351 -0.000000 0.000000 +d0 0.001080 0.000000 -0.000000 +--------------------------------------------------------------------------- + + ---------------------------------------------------------------- + Dipole Moment Function + (Normal Coordinate Basis) + ---------------------------------------------------------------- + Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ + ---------------------------------------------------------------- + Q7 A1' -0.000000 0.000000 0.019516 + Q8 A2' 0.019516 -0.000000 0.000000 + Q9 A2'' 0.000000 -0.000000 0.000000 + Q10 A1'' -0.000000 -0.000000 0.000000 + Q11 A2'' -0.000000 0.020643 0.000000 + Q12 A1' -0.000000 -0.000000 0.015680 + Q13 A2' -0.015680 -0.000000 -0.000000 + Q14 A1'' 0.000000 -0.000000 -0.000000 + Q15 A2'' 0.000000 0.000000 0.000000 + Q16 A2' -0.000000 -0.000000 -0.000000 + Q17 A1' -0.000000 0.000000 -0.000000 + Q18 A1' 0.000000 0.000000 -0.000000 + Q19 A1' -0.000000 0.000000 -0.054393 + Q20 A2' -0.054393 0.000000 0.000000 + Q21 A2'' 0.000000 -0.106018 0.000000 + Q22 A2' -0.086852 -0.000000 0.000000 + Q23 A1' -0.000000 -0.000000 -0.086852 + Q24 A2'' -0.000000 -0.000000 -0.000000 + Q25 A1'' -0.000000 -0.000000 0.000000 + Q26 A2'' -0.000000 -0.400890 0.000000 + Q27 A2' -0.423714 0.000000 -0.000000 + Q28 A1' -0.000000 0.000000 0.423714 + Q29 A2'' 0.000000 -1.134744 -0.000000 + Q30 E' -0.000000 0.000000 -0.826117 + Q31 E' -0.826117 0.000000 0.000000 + Q32 A1' 0.000000 0.000000 -0.000000 + Q33 A1' 0.000000 0.000000 0.000000 + ---------------------------------------------------------------- +--------------------------------------------------------------------------- +------------------------------------------------------------ + Parameter (MHz) (CM-1) +------------------------------------------------------------ + + R6 -.136546E-10 -.455467E-15 + R5 -.491373E-11 -.163904E-15 + SI 0.100000E+81 + + A-reduced centrifugal distortion parameters (Ir representation) + + DJ 0.679175E-04 0.226548E-08 + DK -.232851E-03 -.776706E-08 + DJK 0.183879E-03 0.613355E-08 + DELJ 0.679175E-04 0.226548E-08 + DELK -.232851E-03 -.776706E-08 + DELJK 0.183879E-03 0.613355E-08 + delJ 0.692206E-12 0.230895E-16 + delK 0.546182E+70 0.182187E+66 + + S-reduced centrifugal distortion parameters (Ir representation) + + DJ 0.679175E-04 0.226548E-08 + DK -.232851E-03 -.776706E-08 + DJK 0.183879E-03 0.613355E-08 + D1 -.692206E-12 -.230895E-16 + D2 -.136546E-10 -.455467E-15 +------------------------------------------------------------ + Rotationally projected vibrational frequencies + 1 0.0000i + 2 0.0000i + 3 0.0000i + 4 0.0000i + 5 0.0000 + 6 0.0000 + 7 62.0410 + 8 62.0410 + 9 96.2460 + 10 96.2460 + 11 103.0586 + 12 108.0511 + 13 108.0512 + 14 372.4225 + 15 372.4225 + 16 375.4429 + 17 409.0424 + 18 441.8292 + 19 447.1146 + 20 447.1146 + 21 471.9470 + 22 486.6879 + 23 486.6879 + 24 567.3714 + 25 567.3714 + 26 620.7956 + 27 658.6194 + 28 658.6194 + 29 2045.8307 + 30 2051.3963 + 31 2051.3963 + 32 2055.0459 + 33 2124.4346 + Zero-point energy: 26.2288 kcal/mol = 109.7414 kJ/mol = 9173.664 cm-1 + + Finite temperature thermodynamic corrections: +======================================================= +Temperature Entropy Enthalpy Gibbs Energy + (K) (J/(mol K)) (kJ/mol) (kJ/mol) +======================================================= + 298.15 441.6881 33.1960 -98.4933 + 100.00 301.5548 6.3047 -23.8508 + 200.00 379.7266 17.8628 -58.0825 + 300.00 442.7429 33.5115 -99.3114 + 400.00 494.5258 51.5542 -146.2561 + 500.00 537.9535 71.0379 -197.9389 + 600.00 575.3167 91.5445 -253.6455 + 700.00 608.1573 112.8580 -312.8521 + 800.00 637.4913 134.8326 -375.1604 + 900.00 664.0114 157.3535 -440.2567 + 1000.00 688.2123 180.3267 -507.8856 + 1100.00 710.4627 203.6747 -577.8343 + 1200.00 731.0474 227.3342 -649.9226 + 1300.00 750.1919 251.2537 -723.9958 + 1400.00 768.0789 275.3913 -799.9191 + 1500.00 784.8585 299.7130 -877.5747 + 1600.00 800.6557 324.1910 -956.8581 + 1700.00 815.5760 348.8026 -1037.6766 + 1800.00 829.7088 373.5288 -1119.9471 + 1900.00 843.1310 398.3543 -1203.5947 + 2000.00 855.9089 423.2659 -1288.5518 +======================================================= + @CHECKOUT-I, Total execution time (CPU/WALL): 1.06/ 0.10 seconds. +--executable xjoda finished with status 0 in 0.14 seconds (walltime). + The final electronic energy is -1828.078580129011016 a.u. + This computation required 325317.09 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Mon 02 Jun 2025 07:58:50 AM PDT +Total of 325317 seconds elapsed for this process. diff --git a/14433/Freq/FeCO5/FeCO5-D3h-S0.sh b/14433/Freq/FeCO5/FeCO5-D3h-S0.sh new file mode 100644 index 0000000..7e5513f --- /dev/null +++ b/14433/Freq/FeCO5/FeCO5-D3h-S0.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=FeCO5-D3h-S0.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=FeCO5-D3h-S0.out +#SBATCH --error=FeCO5-D3h-S0.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=FeCO5-D3h-S0.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make FeCO5-D3h-S020250529134124 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir FeCO5-D3h-S020250529134124 +if [ -e FeCO5-D3h-S020250529134124/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd FeCO5-D3h-S020250529134124 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > FeCO5-D3h-S0.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp FeCO5-D3h-S0.out $JOBPATH/FeCO5-D3h-S0.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf FeCO5-D3h-S020250529134124 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Freq/FeCO5/GENBAS b/14433/Freq/FeCO5/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Freq/FeCO5/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/Freq/FeCO5/ZMAT b/14433/Freq/FeCO5/ZMAT new file mode 100644 index 0000000..48c7f36 --- /dev/null +++ b/14433/Freq/FeCO5/ZMAT @@ -0,0 +1,49 @@ +Frequencies on FeCO5 (D3h), S0 +Fe +C 1 rFeCAx +C 1 rFeCEq 2 a90 +C 1 rFeCEq 3 a120 2 dn90 +C 1 rFeCEq 3 a120 2 d90 +C 1 rFeCAx 3 a90 4 dn90 +O 1 rFeOAx 3 a90 4 d90 +O 1 rFeOAx 3 a90 4 dn90 +O 1 rFeOEq 2 a90 3 d0 +O 1 rFeOEq 2 a90 4 d0 +O 1 rFeOEq 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + VIB = ANALYTIC + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + CPHF_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Opt/VDZ/CO/GENBAS b/14433/Opt/VDZ/CO/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Opt/VDZ/CO/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/Opt/VDZ/CO/Opt_CO.err b/14433/Opt/VDZ/CO/Opt_CO.err new file mode 100644 index 0000000..69055f8 --- /dev/null +++ b/14433/Opt/VDZ/CO/Opt_CO.err @@ -0,0 +1,3 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/VDZ/CO/Opt_CO.out b/14433/Opt/VDZ/CO/Opt_CO.out new file mode 100644 index 0000000..aa7f656 --- /dev/null +++ b/14433/Opt/VDZ/CO/Opt_CO.out @@ -0,0 +1,1413 @@ + --invoking executable-- +/opt/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 + + node020 + Wed 05 Mar 2025 11:16:38 AM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on CO +C +O 1 rCO* + +rCO = 1.144618043127180 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ 500000000 words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 2 entries found in Z-matrix + Job Title : Optimization on CO + There are 1 unique internal coordinates. + Of these, 1 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + C + O 1 rCO + *Initial values for internal coordinates* + Name Value + rCO 1.1446180431 +-------------------------------------------------------------------------------- + Rotational constants (in cm-1): + 1.8766848796 1.8766848796 + Rotational constants (in MHz): + 56261.6051763259 56261.6051763259 +******************************************************************************** + The full molecular point group is CXv . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 22.191246200002208 a.u. + *There is 1 degree of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 1 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + C 6 -0.00000000 0.00000000 1.23584022 + O 8 0.00000000 0.00000000 -0.92717485 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C O + [ 1] [ 2] + C [ 1] 0.00000 + O [ 2] 1.14462 0.00000 + rotcon2 + Rotational constants (in cm-1): + 1.8766848796 0.0000000000 + Rotational constants (in MHz): + 56261.6051763259 0.0000000000 + ECPDATA file not present. Using default ECPDATA. + There are 2 frozen-core orbitals. + There are 28 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.48/ 0.25 seconds. +--executable xjoda finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol + +Running with 4 threads/proc + + 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) *** +Optimization on CO + 2 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 -0.000000000000000 0.000000000000000 1.235840218818948 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #2 0.000000000000000 0.000000000000000 -0.927174853313198 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 22.1912462000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.00 SECONDS. + @TWOEL-I, 3781 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 7776 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4860 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 2708 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 19125. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.04 seconds. +--executable xvmol finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.00 seconds. +--executable xvmol2ja finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 28 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 14 + 2 6 + 3 6 + 4 2 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: CXv + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 71522 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 5 1 1 0 + Beta population by irrep: 5 1 1 0 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 22.191246200002212 0.0000000000D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 1 -102.308066707742370 0.1125399031D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 2 -99.599129833376779 0.1095116221D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 3 -103.563008754147901 0.9815224547D+01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 4 -99.281856132284787 0.1031378576D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 5 -103.277285520684060 0.1040828228D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 6 -99.253809724380844 0.1060828666D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 7 -103.269712873956763 0.1061044668D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 8 -99.254033272910334 0.1061671250D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 9 -112.500531706734051 0.9823067909D+01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 10 -112.692735590723601 0.5376225481D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 11 -112.745896637948334 0.2332027026D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 12 -112.747044244464462 0.4571854019D-01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 13 -112.747128843713597 0.2792731466D-01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 14 -112.747134605980818 0.5897345040D-02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 15 -112.747134739859263 0.7102026925D-03 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 16 -112.747134741002441 0.7355890246D-04 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 17 -112.747134741012445 0.3342640982D-05 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 18 -112.747134741012559 0.7002565849D-06 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 19 -112.747134741012530 0.1136235781D-06 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 20 -112.747134741012729 0.1865612931D-07 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 21 -112.747134741012843 0.1958946116D-08 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 22 -112.747134741013014 0.5240212708D-09 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 23 -112.747134741012871 0.1291375895D-09 + current occupation vector + 5 1 1 0 + 5 1 1 0 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 14.000000000000004 + E(SCF)= -112.747134741012843 0.2815059297D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6697015789 -562.4511744262 SG+ A1 (1) + 2 2 -11.3733124728 -309.4835662254 SG+ A1 (1) + 3 3 -1.5115647948 -41.1317691657 SG+ A1 (1) + 4 4 -0.8005908117 -21.7851835227 SG+ A1 (1) + 5 15 -0.6273717753 -17.0716539126 PI B1 (2) + 6 21 -0.6273717753 -17.0716539126 PI B2 (3) + 7 5 -0.5507009087 -14.9853335652 SG+ A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 8 16 0.1478926483 4.0243635544 PI B1 (2) + 9 22 0.1478926483 4.0243635544 PI B2 (3) + 10 6 0.3813730818 10.3776891485 SG+ A1 (1) + 11 17 0.6716031544 18.2752509284 PI B1 (2) + 12 23 0.6716031544 18.2752509284 PI B2 (3) + 13 7 0.7247599932 19.7217220466 SG+ A1 (1) + 14 8 0.9956617103 27.0933325347 SG+ A1 (1) + 15 9 1.0597364252 28.8368941688 SG+ A1 (1) + 16 24 1.2272257876 33.3945114260 PI B2 (3) + 17 18 1.2272257876 33.3945114260 PI B1 (2) + 18 10 1.3438075167 36.5668615533 DE A1 (1) + 19 27 1.3438075167 36.5668615533 DE A2 (4) + 20 19 1.5451186131 42.0448149791 PI B1 (2) + 21 25 1.5451186131 42.0448149791 PI B2 (3) + 22 11 1.9385817359 52.7514908673 SG+ A1 (1) + 23 12 2.3096381699 62.8484497559 SG+ A1 (1) + 24 28 2.9350073868 79.8656112839 DE A2 (4) + 25 13 2.9350073868 79.8656112839 DE A1 (1) + 26 26 3.4102256881 92.7969586800 PI B2 (3) + 27 20 3.4102256881 92.7969586800 PI B1 (2) + 28 14 3.8480498070 104.7107586410 SG+ A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.02 seconds. +--executable xvscf finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 3814 MB of main memory. + Full RHF integral transformation + The following 2 MOs will be dropped: + 1 2 + There are 26 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 3781 AO integrals were read. + 2754 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 4860 AO integrals were read. + 4048 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7776 AO integrals were read. + 6299 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 2708 AO integrals were read. + 2448 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5115648 1 14 3.8480498 1 + 2 -0.8005908 1 15 0.1478926 2 + 3 -0.5507009 1 16 0.6716032 2 + 4 -0.6273718 2 17 1.2272258 2 + 5 -0.6273718 3 18 1.5451186 2 + 6 0.3813731 1 19 3.4102257 2 + 7 0.7247600 1 20 0.1478926 3 + 8 0.9956617 1 21 0.6716032 3 + 9 1.0597364 1 22 1.2272258 3 + 10 1.3438075 1 23 1.5451186 3 + 11 1.9385817 1 24 3.4102257 3 + 12 2.3096382 1 25 1.3438075 4 + 13 2.9350074 1 26 2.9350074 4 +------------------------------------------------------------------------ + -1.5115647948176294 -0.80059081166284696 -0.55070090869495092 -0.62737177532098731 -0.62737177532098698 0.38137308184505786 0.72475999315115813 0.99566171026299433 1.0597364251885608 1.3438075167227646 1.9385817358818060 2.3096381698801540 2.9350073867927939 3.8480498070155011 0.14789264828223447 0.67160315444888974 1.2272257876462256 1.5451186130826049 3.4102256881197608 0.14789264828223458 0.67160315444889518 1.2272257876462249 1.5451186130826069 3.4102256881197581 1.3438075167227717 2.9350073867927913 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.01 seconds. +--executable xvtran finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 3814 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6655 + PPPH 5986 + PPHH 1448 + PHPH 961 + PHHH 450 + HHHH 49 + + TOTAL 15549 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -112.747134741013 a.u. + E2(AA) = -0.038401188515 a.u. + E2(AB) = -0.212856005188 a.u. + E2(TOT) = -0.289658382218 a.u. + Total MP2 energy = -113.036793123231 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 5 20 20]-0.06844 [ 4 4 15 15]-0.06844 [ 4 5 15 20]-0.05514 +[ 5 4 20 15]-0.05514 [ 3 3 20 20]-0.04086 [ 3 3 15 15]-0.04086 +[ 3 3 7 7]-0.03826 [ 4 4 17 17]-0.02812 [ 5 5 22 22]-0.02812 +[ 5 5 22 20]-0.02392 [ 5 5 20 22]-0.02392 [ 4 4 15 17]-0.02392 +[ 4 4 17 15]-0.02392 [ 2 2 9 9]-0.02270 [ 5 4 22 17]-0.02182 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2977 symmetry allowed elements): 0.2640660377. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.01 seconds. +--executable xintprc finished with status 0 in 0.03 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -0.289658382218 a.u. + The total correlation energy is -0.282449454067 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.33504723E-01. + Largest element of DIIS residual : 0.33504723E-01. + The total correlation energy is -0.295599171573 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.10267245E-01. + Largest element of DIIS residual : -0.80940786E-02. + The total correlation energy is -0.294858614540 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53976990E-02. + Largest element of DIIS residual : 0.23956446E-02. + The total correlation energy is -0.296604825766 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.70389987E-03. + Largest element of DIIS residual : 0.52090277E-03. + The total correlation energy is -0.296735023167 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.28449092E-03. + Largest element of DIIS residual : 0.57891022E-04. + The total correlation energy is -0.296745161203 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35405342E-04. + Largest element of DIIS residual : 0.24995609E-04. + The total correlation energy is -0.296747241307 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12616911E-04. + Largest element of DIIS residual : -0.38778782E-05. + The total correlation energy is -0.296747389613 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.46254593E-05. + Largest element of DIIS residual : 0.38431285E-05. + The total correlation energy is -0.296748074915 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.71544687E-06. + Largest element of DIIS residual : 0.53637923E-06. + The total correlation energy is -0.296748002238 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.50239973E-06. + Largest element of DIIS residual : 0.19966094E-06. + The total correlation energy is -0.296748038008 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.42945337E-07. + Largest element of DIIS residual : 0.35733100E-07. + The total correlation energy is -0.296748042953 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.18742043E-07. + Largest element of DIIS residual : -0.72600306E-08. + The total correlation energy is -0.296748042467 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.37189408E-08. + Largest element of DIIS residual : 0.27189905E-08. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.296748042442 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 5 20 ] 0.03760 [ 4 15 ] 0.03760 [ 4 16 ] 0.01737 +[ 5 21 ] 0.01737 [ 3 6 ] 0.01173 [ 4 17 ]-0.00939 +[ 5 22 ]-0.00939 [ 4 18 ] 0.00848 [ 5 23 ] 0.00848 +[ 3 8 ]-0.00778 [ 2 8 ] 0.00617 [ 3 9 ] 0.00456 +[ 1 12 ]-0.00415 [ 2 9 ]-0.00408 [ 4 19 ] 0.00346 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 37 symmetry allowed elements): 0.0641670681. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 5 20 20]-0.07877 [ 4 4 15 15]-0.07877 [ 3 3 15 15]-0.06121 +[ 3 3 20 20]-0.06121 [ 5 4 20 15]-0.05206 [ 4 5 15 20]-0.05206 +[ 3 3 7 7]-0.04621 [ 4 4 17 17]-0.02765 [ 5 5 22 22]-0.02765 +[ 5 5 22 20]-0.02714 [ 5 5 20 22]-0.02714 [ 4 4 17 15]-0.02714 +[ 4 4 15 17]-0.02714 [ 3 3 18 15]-0.02515 [ 3 3 15 18]-0.02515 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2977 symmetry allowed elements): 0.2983792415. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.289658382218 -113.036793123231 DIIS + 1 -0.282449454067 -113.029584195080 DIIS + 2 -0.295599171573 -113.042733912586 DIIS + 3 -0.294858614540 -113.041993355553 DIIS + 4 -0.296604825766 -113.043739566779 DIIS + 5 -0.296735023167 -113.043869764180 DIIS + 6 -0.296745161203 -113.043879902216 DIIS + 7 -0.296747241307 -113.043881982320 DIIS + 8 -0.296747389613 -113.043882130626 DIIS + 9 -0.296748074915 -113.043882815928 DIIS + 10 -0.296748002238 -113.043882743251 DIIS + 11 -0.296748038008 -113.043882779020 DIIS + 12 -0.296748042953 -113.043882783966 DIIS + 13 -0.296748042442 -113.043882783455 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -113.043882783455 + E(CCSD + T(CCSD)) = -113.056665110115 + E(CCSD(T)) = -113.054975980122 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.05 seconds. +--executable xvcc finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 3814 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.30782278E-01. + Largest element of DIIS residual : -0.30782278E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.96230007E-02. + Largest element of DIIS residual : -0.25059389E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12790157E-02. + Largest element of DIIS residual : -0.41226320E-03. + Convergence information after 4 iterations: + Largest element of residual vector : -0.26389476E-03. + Largest element of DIIS residual : -0.87080571E-04. + Convergence information after 5 iterations: + Largest element of residual vector : -0.53191881E-04. + Largest element of DIIS residual : 0.22416727E-04. + Convergence information after 6 iterations: + Largest element of residual vector : -0.10311527E-04. + Largest element of DIIS residual : -0.66999547E-05. + Convergence information after 7 iterations: + Largest element of residual vector : -0.38921747E-05. + Largest element of DIIS residual : -0.18676868E-05. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11204148E-05. + Largest element of DIIS residual : -0.38345012E-06. + Convergence information after 9 iterations: + Largest element of residual vector : -0.20050495E-06. + Largest element of DIIS residual : -0.11434316E-06. + Convergence information after 10 iterations: + Largest element of residual vector : -0.64828580E-07. + Largest element of DIIS residual : -0.48430360E-07. + Convergence information after 11 iterations: + Largest element of residual vector : -0.24506448E-07. + Largest element of DIIS residual : -0.13404294E-07. + Convergence information after 12 iterations: + Largest element of residual vector : -0.79947072E-08. + Largest element of DIIS residual : -0.43936384E-08. + Amplitude equations converged in 12 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.02 seconds. +--executable xlambda finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 3814 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 28 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 14 + 2 6 + 3 6 + 4 2 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: CXv + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 5 1 1 0 + Beta population by irrep: 5 1 1 0 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 71522 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -112.747134741012871 0.0000000000D+00 + + + calling reload -8944076694213 -8944076694241 -8944076693279 -8944076692495 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 14.000000000000004 + E(SCF)= -112.747134741012871 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6697015789 -562.4511744262 SG+ A1 (1) + 2 2 -11.3733124728 -309.4835662254 SG+ A1 (1) + 3 3 -1.5115647948 -41.1317691657 SG+ A1 (1) + 4 4 -0.8005908117 -21.7851835227 SG+ A1 (1) + 5 15 -0.6273717753 -17.0716539126 PI B1 (2) + 6 21 -0.6273717753 -17.0716539126 PI B2 (3) + 7 5 -0.5507009087 -14.9853335652 SG+ A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 8 16 0.1478926483 4.0243635544 PI B1 (2) + 9 22 0.1478926483 4.0243635544 PI B2 (3) + 10 6 0.3813730818 10.3776891485 SG+ A1 (1) + 11 17 0.6716031544 18.2752509284 PI B1 (2) + 12 23 0.6716031544 18.2752509284 PI B2 (3) + 13 7 0.7247599932 19.7217220466 SG+ A1 (1) + 14 8 0.9956617103 27.0933325347 SG+ A1 (1) + 15 9 1.0597364252 28.8368941688 SG+ A1 (1) + 16 24 1.2272257876 33.3945114260 PI B2 (3) + 17 18 1.2272257876 33.3945114260 PI B1 (2) + 18 10 1.3438075167 36.5668615533 DE A1 (1) + 19 27 1.3438075167 36.5668615533 DE A2 (4) + 20 19 1.5451186131 42.0448149791 PI B1 (2) + 21 25 1.5451186131 42.0448149791 PI B2 (3) + 22 11 1.9385817359 52.7514908673 SG+ A1 (1) + 23 12 2.3096381699 62.8484497559 SG+ A1 (1) + 24 28 2.9350073868 79.8656112839 DE A2 (4) + 25 13 2.9350073868 79.8656112839 DE A1 (1) + 26 26 3.4102256881 92.7969586800 PI B2 (3) + 27 20 3.4102256881 92.7969586800 PI B1 (2) + 28 14 3.8480498070 104.7107586410 SG+ A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.03 seconds. +--executable xvscf finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 3814 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 3781 AO integrals were read. + 4581 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 4860 AO integrals were read. + 5258 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7776 AO integrals were read. + 8273 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 2708 AO integrals were read. + 2880 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6697016 1 15 2.9350074 1 + 2 -11.3733125 1 16 3.8480498 1 + 3 -1.5115648 1 17 0.1478926 2 + 4 -0.8005908 1 18 0.6716032 2 + 5 -0.5507009 1 19 1.2272258 2 + 6 -0.6273718 2 20 1.5451186 2 + 7 -0.6273718 3 21 3.4102257 2 + 8 0.3813731 1 22 0.1478926 3 + 9 0.7247600 1 23 0.6716032 3 + 10 0.9956617 1 24 1.2272258 3 + 11 1.0597364 1 25 1.5451186 3 + 12 1.3438075 1 26 3.4102257 3 + 13 1.9385817 1 27 1.3438075 4 + 14 2.3096382 1 28 2.9350074 4 +------------------------------------------------------------------------ + -20.669701578867784 -11.373312472803113 -1.5115647948176294 -0.80059081166284696 -0.55070090869495092 -0.62737177532098731 -0.62737177532098698 0.38137308184505786 0.72475999315115813 0.99566171026299433 1.0597364251885608 1.3438075167227646 1.9385817358818060 2.3096381698801540 2.9350073867927939 3.8480498070155011 0.14789264828223447 0.67160315444888974 1.2272257876462256 1.5451186130826049 3.4102256881197608 0.14789264828223458 0.67160315444889518 1.2272257876462249 1.5451186130826069 3.4102256881197581 1.3438075167227717 2.9350073867927913 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.01 seconds. +--executable xvtran finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 3814 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6655 + PPPH 8365 + PPHH 2785 + PHPH 1787 + PHHH 1216 + HHHH 184 + + TOTAL 20992 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.01 seconds. +--executable xintprc finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xfillfc finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 16 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00002 2.00001 1.98428 1.96814 1.94143 1.93648 1.93648 0.06628 + 0.06628 0.02418 0.01214 0.00854 0.00742 0.00742 0.00650 0.00624 + 0.00624 0.00483 0.00483 0.00218 0.00200 0.00200 0.00172 0.00172 + 0.00106 0.00067 0.00067 0.00022 + Trace of density matrix : 14.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.02 seconds. +--executable xdens finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xanti finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xbcktrn finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 3814 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + C #1 z -1.7579482606 + O #2 z 1.7579482606 + + + C #1 0.0000000000 0.0000000000 -1.7579482606 + O #2 0.0000000000 0.0000000000 1.7579482606 + + + + Nuclear attraction integral gradient + ------------------------------------ + + C #1 z 26.4362094809 + O #2 z -26.4362094809 + + + C #1 0.0000000000 0.0000000000 26.4362094809 + O #2 0.0000000000 0.0000000000 -26.4362094809 + + + + Reorthonormalization gradient + ----------------------------- + + C #1 z -0.7705572021 + O #2 z 0.7705572021 + + + C #1 0.0000000000 0.0000000000 -0.7705572021 + O #2 0.0000000000 0.0000000000 0.7705572021 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.06500667 -0.16523050 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 0.13 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + C #1 z -13.6482991595 + O #2 z 13.6482991595 + + + C #1 0.0000000000 0.0000000000 -13.6482991595 + O #2 0.0000000000 0.0000000000 13.6482991595 + + + Evaluation of 2e integral derivatives required 0.11 seconds. + + Molecular gradient + ------------------ + + C #1 z 0.0000005272 + O #2 z -0.0000005272 + + + C #1 0.0000000000 0.0000000000 0.0000005272 + O #2 0.0000000000 0.0000000000 -0.0000005272 + + + Molecular gradient norm 0.746E-06 + + Total dipole moment + ------------------- + + au Debye + + z -0.06736418 -0.17122271 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.08 seconds. +--executable xvdint finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000527236304 + 0.000000000000000 0.000000000000000 -0.000000527236304 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rCO ] 2.163015072132147 0.000000527236304 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + Hessian matrix in totally symmetric symmetry coordinates: + rCO + rCO 1.000000 + The eigenvectors of the Hessian matrix: + 1 + rCO 1.000000 + The eigenvalues of the Hessian matrix: + 1.00000 + Gradients along Hessian eigenvectors: + 0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00000. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rCO 0.0000005272 -0.0000002790 1.1446182774 1.1446179984 +-------------------------------------------------------------------------- + Minimum force: 0.000000527 / RMS force: 0.000000527 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + C O + [ 1] [ 2] + C [ 1] 0.00000 + O [ 2] 1.14462 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on CO +C +O 1 rCO* + +rCO = 1.144617998380277 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 3814 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.0000000 0.0000000 1.2358402 + Electron density 0.0000000 0.0000000 -0.9271749 + Field gradient -0.0000000 0.0000000 1.2358402 + Field gradient 0.0000000 0.0000000 -0.9271749 + Potential -0.0000000 0.0000000 1.2358402 + Potential 0.0000000 0.0000000 -0.9271749 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.06 seconds. +--executable xvprop finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 5 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = 0.0000000000 Y = 0.0000000000 Z = 0.1235654289 + Components of second moment + XX = 7.4865600227 YY = 7.4865600227 ZZ = 25.0673750014 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 0.7698915155 YY = 0.7698915155 ZZ = -1.5397830311 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -4.1052613563 + XXY = 0.0000000000 XXZ = 2.0526306782 XYY = 0.0000000000 + YYZ = 2.0526306782 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 0.2605027414 p**4 = -0.3270645478 Total = -0.0665618063 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 121.8191508663 + 2 297.9245490261 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 6 + XX = 0.4972941524 YY = 0.4972941524 ZZ = -0.9945883047 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 8 + XX = 0.2369114207 YY = 0.2369114207 ZZ = -0.4738228413 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -14.6284065641 + 2 -22.2390277995 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = 0.0000000000 Y = 0.0000000000 Z = -0.0673641838 + Components of second moment + XX = 7.5154995191 YY = 7.5154995191 ZZ = 25.0598409480 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 0.7516547407 YY = 0.7516547407 ZZ = -1.5033094814 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -3.2247632177 + XXY = 0.0000000000 XXZ = 1.6123816088 XYY = 0.0000000000 + YYZ = 1.6123816088 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 0.2604794738 p**4 = -0.3271223476 Total = -0.0666428738 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 121.7504140350 + 2 297.9413310859 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 6 + XX = 0.3800524606 YY = 0.3800524606 ZZ = -0.7601049212 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 8 + XX = 0.2617786267 YY = 0.2617786267 ZZ = -0.5235572532 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -14.6727435693 + 2 -22.2285809530 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00130113 + 1 S 1.78460704 + 1 S -0.01422083 + 1 P 0.55694774 + 1 P -0.08104149 + 1 P 0.55694774 + 1 P -0.08104149 + 1 P 1.21905824 + 1 P -0.19057299 + 1 D 0.00580340 + 1 D 0.00000000 + 1 D 0.04682544 + 1 D 0.00580340 + 1 D 0.04682544 + 1 D 0.02321358 + 2 S 2.00129680 + 2 S 1.86709950 + 2 S -0.12615139 + 2 P 1.48546560 + 2 P -0.01538921 + 2 P 1.48546560 + 2 P -0.01538921 + 2 P 1.56286538 + 2 P -0.15052240 + 2 D 0.00173653 + 2 D 0.00000000 + 2 D 0.00719192 + 2 D 0.00173653 + 2 D 0.00719192 + 2 D 0.00694610 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 5.88045634 + 2 8.11954366 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00168512 + 1 S 1.73985866 + 1 S 0.03836414 + 1 P 0.65126071 + 1 P -0.09475661 + 1 P 0.65126071 + 1 P -0.09475661 + 1 P 1.15633586 + 1 P -0.17694983 + 1 D 0.00794229 + 1 D 0.00318027 + 1 D 0.04518030 + 1 D 0.00794229 + 1 D 0.04518030 + 1 D 0.02540863 + 2 S 2.00142769 + 2 S 1.87735036 + 2 S -0.15455438 + 2 P 1.45379107 + 2 P -0.04697955 + 2 P 1.45379107 + 2 P -0.04697955 + 2 P 1.55513682 + 2 P -0.14131105 + 2 D 0.00403495 + 2 D 0.00365338 + 2 D 0.01031750 + 2 D 0.00403495 + 2 D 0.01031750 + 2 D 0.00883302 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 6.00713623 + 2 7.99286377 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.02 seconds. +--executable xprops finished with status 0 in 0.03 seconds (walltime). + The final electronic energy is -113.054975980122435 a.u. + This computation required 0.89 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Wed 05 Mar 2025 11:16:39 AM PST +Total of 1 seconds elapsed for this process. diff --git a/14433/Opt/VDZ/CO/Opt_CO.sh b/14433/Opt/VDZ/CO/Opt_CO.sh new file mode 100644 index 0000000..01e0ff1 --- /dev/null +++ b/14433/Opt/VDZ/CO/Opt_CO.sh @@ -0,0 +1,66 @@ +#!/bin/bash +#SBATCH --job-name=Opt_CO.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --mem=4G +#SBATCH --output=Opt_CO.out +#SBATCH --error=Opt_CO.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_CO.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=4 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_CO20250305112127 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_CO20250305112127 +if [ -e Opt_CO20250305112127/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_CO20250305112127 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_CO.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_CO.out $JOBPATH/Opt_CO.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_CO20250305112127 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/VDZ/CO/ZMAT b/14433/Opt/VDZ/CO/ZMAT new file mode 100644 index 0000000..cf8dc1a --- /dev/null +++ b/14433/Opt/VDZ/CO/ZMAT @@ -0,0 +1,21 @@ +Optimization on CO +C +O 1 rCO* + +rCO = 1.144618043127180 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.err b/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.err new file mode 100644 index 0000000..69055f8 --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.err @@ -0,0 +1,3 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.out b/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.out new file mode 100644 index 0000000..e6f0d13 --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.out @@ -0,0 +1,3080 @@ + --invoking executable-- +/opt/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 + + node016 + Fri 22 Aug 2025 02:41:08 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.25 +RC1 = 1.796531369024685 +AC1 = 62.96703139425694 +RC2 = 1.844669135626477 +AC2 = 94.78154 +RO1 = 2.954078447724298 +AO1 = 60.109745 +RO2 = 2.998901502428020 +AO2 = 95.400635 +D90 = 90.0 +D180 = 180.0 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 10 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 11 unique internal coordinates. + Of these, 8 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + FE + X 1 RDX + C 1 RC1 2 AC1 + C 1 RC1 2 AC1 3 D180 + C 1 RC2 2 AC2 4 D90 + C 1 RC2 2 AC2 3 D90 + O 1 RO1 2 AO1 4 D180 + O 1 RO1 2 AO1 3 D180 + O 1 RO2 2 AO2 6 D180 + O 1 RO2 2 AO2 5 D180 + *Initial values for internal coordinates* + Name Value + RDX 1.2500000000 + RC1 1.7965313690 + AC1 62.9670313943 + D180 180.0000000000 + RC2 1.8446691356 + AC2 94.7815400000 + D90 90.0000000000 + RO1 2.9540784477 + AO1 60.1097450000 + RO2 2.9989015024 + AO2 95.4006350000 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264415942 0.0385451946 0.0492349682 + Rotational constants (in MHz): + 792.6991642411 1155.5560238971 1476.0274191108 +******************************************************************************** + The full molecular point group is C2v . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 580.683686013206852 a.u. + *There are 8 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 8 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.60738828 + X 0 0.00000000 0.00000000 1.75476987 + C 6 -0.00000000 -3.02403788 0.93562843 + C 6 0.00000000 3.02403788 0.93562843 + C 6 3.47378837 -0.00000000 -0.89796337 + C 6 -3.47378837 0.00000000 -0.89796337 + O 8 -0.00000000 -4.83983797 2.17454674 + O 8 0.00000000 4.83983797 2.17454674 + O 8 5.64194698 -0.00000000 -1.14077238 + O 8 -5.64194698 0.00000000 -1.14077238 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79653 1.65792 0.00000 + C [ 4] 1.79653 1.65792 3.20050 0.00000 + C [ 5] 1.84467 2.31295 2.62325 2.62325 0.00000 + C [ 6] 1.84467 2.31295 2.62325 2.62325 3.67650 + O [ 7] 2.95408 2.57075 1.16323 4.21271 3.54713 + O [ 8] 2.95408 2.57075 4.21271 1.16323 3.54713 + O [ 9] 2.99890 3.35582 3.56116 3.56116 1.15451 + O [10] 2.99890 3.35582 3.56116 3.56116 4.82555 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.54713 0.00000 + O [ 8] 3.54713 5.12226 0.00000 + O [ 9] 4.82555 4.30709 4.30709 0.00000 + O [10] 1.15451 4.30709 4.30709 5.97118 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0492349682 0.0385451946 0.0264415942 + Rotational constants (in MHz): + 1476.0274191108 1155.5560238971 792.6991642411 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.35/ 1.20 seconds. +--executable xjoda finished with status 0 in 1.25 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.607388282385794 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 -0.000000000000001 -3.024037880800049 0.935628433698337 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 3.473788374746610 -0.000000000000001 -0.897963368636794 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #4 -0.000000000000001 -4.839837974578403 2.174546738124927 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + +Running with 32 threads/proc + + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 5.641946984116242 -0.000000000000001 -1.140772382015606 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 580.6836860132 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.06/ 0.10 SECONDS. + @TWOEL-I, 2091586 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 7180751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 3768299 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 4984802 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 18025438. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 38.86/ 10.91 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 39.97/ 11.02 seconds. +--executable xvmol finished with status 0 in 11.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 59 + 2 38 + 3 38 + 4 20 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 979721 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 7 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 19 9 10 3 + Beta population by irrep: 19 9 10 3 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 580.683686013206739 0.0000000000D+00 + current occupation vector + 19 9 10 3 + 19 9 10 3 + 1 -1329.916044107630114 0.9237493070D+03 + current occupation vector + 19 9 10 3 + 19 9 10 3 + 2 -1505.545487430759749 0.9062141599D+03 + current occupation vector + 17 10 10 4 + 17 10 10 4 + 3 -1338.519959700342042 0.6243010219D+03 + current occupation vector + 19 9 10 3 + 19 9 10 3 + 4 -1505.396369621629674 0.6243709740D+03 + current occupation vector + 17 10 10 4 + 17 10 10 4 + 5 -1338.521746827504558 0.6241592332D+03 + current occupation vector + 19 9 10 3 + 19 9 10 3 + 6 -1505.396360674290008 0.6241611658D+03 + current occupation vector + 17 10 10 4 + 17 10 10 4 + 7 -1338.521735202135915 0.6241595061D+03 + current occupation vector + 19 9 10 3 + 19 9 10 3 + 8 -1505.396361995398820 0.6241595343D+03 + current occupation vector + 17 10 10 4 + 17 10 10 4 + 9 -1688.533078682838095 0.9967844865D+01 + 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-1713.205419657451785 0.1206701405D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 101 -1713.205419657455423 0.1196573507D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 102 -1713.205419657447692 0.7919451761D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 103 -1713.205419657454058 0.2017290779D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 104 -1713.205419657454513 0.2670641486D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 105 -1713.205419657452239 0.1906101943D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000270 + E(SCF)= -1713.205419657446782 0.9273160018D-10 + + + Final occupancies: + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 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 9 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3267584140 -7111.0626158821 A1 A1 (1) + 2 2 -31.8891956870 -867.7491301556 A1 A1 (1) + 3 60 -27.3812111053 -745.0806333428 B1 B1 (2) + 4 98 -27.3686473173 -744.7387552896 B2 B2 (3) + 5 3 -27.3582135012 -744.4548367208 A1 A1 (1) + 6 61 -20.6849900207 -562.8671940791 E B1 (2) + 7 4 -20.6849888452 -562.8671620917 E A1 (1) + 8 99 -20.6502524238 -561.9219360113 E B2 (3) + 9 5 -20.6502516641 -561.9219153395 E A1 (1) + 10 62 -11.4044222807 -310.3301071353 E B1 (2) + 11 6 -11.4044200495 -310.3300464224 E A1 (1) + 12 100 -11.3822732894 -309.7274024411 E B2 (3) + 13 7 -11.3822710180 -309.7273406345 E A1 (1) + 14 8 -4.0766629504 -110.9316385369 A1 A1 (1) + 15 63 -2.6718585145 -72.7049664299 B1 B1 (2) + 16 101 -2.6628081167 -72.4586925848 B2 B2 (3) + 17 9 -2.6449324699 -71.9722715056 A1 A1 (1) + 18 10 -1.5224612347 -41.4282763689 A1 A1 (1) + 19 64 -1.5224082874 -41.4268355994 B1 B1 (2) + 20 11 -1.4868647124 -40.4596457522 A1 A1 (1) + 21 102 -1.4867433030 -40.4563420351 B2 B2 (3) + 22 12 -0.8426739930 -22.9303251059 A1 A1 (1) + 23 65 -0.8216970593 -22.3595137180 B1 B1 (2) + 24 13 -0.7975513568 -21.7024757518 A1 A1 (1) + 25 103 -0.7948941433 -21.6301692947 B2 B2 (3) + 26 14 -0.7065504839 -19.2262161086 A1 A1 (1) + 27 136 -0.6600668515 -17.9613321649 A2 A2 (4) + 28 104 -0.6564735378 -17.8635531285 B2 B2 (3) + 29 66 -0.6522140115 -17.7476455267 B1 B1 (2) + 30 67 -0.6456857470 -17.5700024167 B1 B1 (2) + 31 15 -0.6449276884 -17.5493745945 A1 A1 (1) + 32 16 -0.6235081929 -16.9665204889 A1 A1 (1) + 33 105 -0.6234391413 -16.9646414992 B2 B2 (3) + 34 137 -0.6151791770 -16.7398764449 A2 A2 (4) + 35 106 -0.6088911986 -16.5687718538 B2 B2 (3) + 36 17 -0.5980190452 -16.2729255193 A1 A1 (1) + 37 68 -0.5975237283 -16.2594472627 B1 B1 (2) + 38 138 -0.4303483751 -11.7103746304 A2 A2 (4) + 39 69 -0.4277290132 -11.6390981690 B1 B1 (2) + 40 18 -0.3575756711 -9.7301286797 A1 A1 (1) + 41 107 -0.3159708903 -8.5980050382 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0100336680 0.2730299872 A1 A1 (1) + 43 20 0.0870173962 2.3678637296 A1 A1 (1) + 44 70 0.1077537565 2.9321287814 B1 B1 (2) + 45 108 0.1108062071 3.0151901837 B2 B2 (3) + 46 139 0.1136697426 3.0931109461 A2 A2 (4) + 47 21 0.1281611206 3.4874413883 A1 A1 (1) + 48 71 0.1313634749 3.5745818797 B1 B1 (2) + 49 109 0.1339591236 3.6452130729 B2 B2 (3) + 50 22 0.1557601386 4.2384488489 A1 A1 (1) + 51 72 0.1723669007 4.6903418203 B1 B1 (2) + 52 110 0.1829362342 4.9779480058 B2 B2 (3) + 53 140 0.2159524445 5.8763647627 A2 A2 (4) + 54 23 0.2711708040 7.3789327154 A1 A1 (1) + 55 24 0.2991678033 8.1407697966 A1 A1 (1) + 56 111 0.3024891362 8.2311478599 B2 B2 (3) + 57 25 0.4025608984 10.9542389472 A1 A1 (1) + 58 73 0.4261869220 11.5971357356 B1 B1 (2) + 59 26 0.4732722832 12.8783935517 A1 A1 (1) + 60 74 0.4884043394 13.2901577338 B1 B1 (2) + 61 141 0.4951460011 13.4736076756 A2 A2 (4) + 62 112 0.5037978632 13.7090368110 B2 B2 (3) + 63 27 0.5142714920 13.9940387414 A1 A1 (1) + 64 28 0.5466852622 14.8760622694 A1 A1 (1) + 65 75 0.5659077911 15.3991338718 B1 B1 (2) + 66 29 0.6602290275 17.9657451994 A1 A1 (1) + 67 113 0.6857677979 18.6606904732 B2 B2 (3) + 68 142 0.7203707368 19.6022843090 A2 A2 (4) + 69 114 0.7435554720 20.2331730269 B2 B2 (3) + 70 76 0.7469745332 20.3262104128 B1 B1 (2) + 71 30 0.7533354856 20.4993007263 A1 A1 (1) + 72 115 0.7801252691 21.2282877966 B2 B2 (3) + 73 77 0.8371297273 22.7794579641 B1 B1 (2) + 74 31 0.8429020094 22.9365297451 A1 A1 (1) + 75 143 0.8740823593 23.7849902033 A2 A2 (4) + 76 32 0.8765933179 23.8533168593 A1 A1 (1) + 77 78 0.8849350425 24.0803067244 B1 B1 (2) + 78 116 0.9162185979 24.9315755444 B2 B2 (3) + 79 33 0.9417308442 25.6257990600 A1 A1 (1) + 80 34 0.9946380887 27.0654783759 A1 A1 (1) + 81 79 1.0139358066 27.5905959755 B1 B1 (2) + 82 35 1.0229353695 27.8354865330 A1 A1 (1) + 83 117 1.0303176643 28.0363689883 B2 B2 (3) + 84 36 1.1170669030 30.3969357813 A1 A1 (1) + 85 118 1.2361195498 33.6365229968 B2 B2 (3) + 86 144 1.2447539393 33.8714766822 A2 A2 (4) + 87 80 1.2512777122 34.0489975670 B1 B1 (2) + 88 81 1.2584170691 34.2432693450 B1 B1 (2) + 89 145 1.2629158136 34.3656864060 A2 A2 (4) + 90 37 1.2659581782 34.4484733541 A1 A1 (1) + 91 119 1.2812579352 34.8648009077 B2 B2 (3) + 92 38 1.2838247396 34.9346472087 A1 A1 (1) + 93 82 1.2967858083 35.2873358160 B1 B1 (2) + 94 120 1.3141244710 35.7591448167 B2 B2 (3) + 95 146 1.3442125892 36.5778841369 A2 A2 (4) + 96 39 1.3618745174 37.0584896355 A1 A1 (1) + 97 147 1.3744224841 37.3999371689 A2 A2 (4) + 98 121 1.3775501458 37.4850451708 B2 B2 (3) + 99 40 1.3819804428 37.6055996796 A1 A1 (1) + 100 83 1.3837657229 37.6541796207 B1 B1 (2) + 101 122 1.4413100548 39.2200404981 B2 B2 (3) + 102 148 1.4584290608 39.6858723359 A2 A2 (4) + 103 41 1.4727741767 40.0762227849 A1 A1 (1) + 104 84 1.4780034975 40.2185198370 B1 B1 (2) + 105 85 1.4942891417 40.6616747447 B1 B1 (2) + 106 123 1.5281990456 41.5844101419 B2 B2 (3) + 107 42 1.5306569932 41.6512942967 A1 A1 (1) + 108 86 1.6157324411 43.9663149267 B1 B1 (2) + 109 124 1.6166770366 43.9920186761 B2 B2 (3) + 110 43 1.6717108931 45.4895660460 A1 A1 (1) + 111 149 1.6859122281 45.8760040171 A2 A2 (4) + 112 125 1.7258401502 46.9624980143 B2 B2 (3) + 113 87 1.7443576507 47.4663848193 B1 B1 (2) + 114 44 1.7737941225 48.2673919396 A1 A1 (1) + 115 45 1.8998837373 51.6984647911 A1 A1 (1) + 116 46 2.1054930969 57.2933799068 A1 A1 (1) + 117 88 2.1195887997 57.6769434791 B1 B1 (2) + 118 47 2.1265124232 57.8653448538 A1 A1 (1) + 119 126 2.1448360842 58.3639570177 B2 B2 (3) + 120 89 2.2198684905 60.4056925933 B1 B1 (2) + 121 48 2.2549889738 61.3613695289 A1 A1 (1) + 122 150 2.3518433608 63.9969113888 A2 A2 (4) + 123 49 2.4760231181 67.3760143733 A1 A1 (1) + 124 127 2.4849696742 67.6194625414 B2 B2 (3) + 125 90 2.8406711163 77.2985908598 B1 B1 (2) + 126 91 2.9210149459 79.4848576092 B1 B1 (2) + 127 128 2.9221472593 79.5156694248 B2 B2 (3) + 128 50 2.9227558965 79.5322312847 A1 A1 (1) + 129 151 2.9234498855 79.5511156847 A2 A2 (4) + 130 152 2.9473205011 80.2006681593 A2 A2 (4) + 131 129 2.9486365257 80.2364790083 B2 B2 (3) + 132 92 2.9526716201 80.3462795091 B1 B1 (2) + 133 51 2.9566283297 80.4539470517 A1 A1 (1) + 134 52 2.9844684000 81.2115138781 A1 A1 (1) + 135 130 3.0151496299 82.0463925884 B2 B2 (3) + 136 53 3.2609804647 88.7357896839 A1 A1 (1) + 137 131 3.2863581593 89.4263518625 B2 B2 (3) + 138 153 3.3263249624 90.5139038644 A2 A2 (4) + 139 93 3.3452693435 91.0294066819 B1 B1 (2) + 140 94 3.4864049727 94.8699024002 B1 B1 (2) + 141 54 3.5116237900 95.5561413051 A1 A1 (1) + 142 154 3.5182406264 95.7361945782 A2 A2 (4) + 143 132 3.5276573246 95.9924359634 B2 B2 (3) + 144 55 3.5512335606 96.6339779617 A1 A1 (1) + 145 95 3.6899580862 100.4088642139 B1 B1 (2) + 146 155 3.7941135009 103.2430771374 A2 A2 (4) + 147 56 3.8188568842 103.9163788251 A1 A1 (1) + 148 96 3.8496287862 104.7537248487 B1 B1 (2) + 149 57 3.8687210573 105.2732519566 A1 A1 (1) + 150 133 3.8696493252 105.2985114116 B2 B2 (3) + 151 134 3.9327329051 107.0151028905 B2 B2 (3) + 152 58 4.0559542908 110.3681272606 A1 A1 (1) + 153 135 4.2681495598 116.1422540803 B2 B2 (3) + 154 59 4.4426840708 120.8915795765 A1 A1 (1) + 155 97 4.4513166325 121.1264835224 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 16.80/ 11.30 seconds. +--executable xvscf finished with status 0 in 11.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 2091586 AO integrals were read. + 1190225 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 3768299 AO integrals were read. + 2388925 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7180751 AO integrals were read. + 4524026 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 4984802 AO integrals were read. + 3468000 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5224612 1 70 0.4884043 2 + 2 -1.4868647 1 71 0.5659078 2 + 3 -0.8426740 1 72 0.7469745 2 + 4 -0.7975514 1 73 0.8371297 2 + 5 -0.7065505 1 74 0.8849350 2 + 6 -0.6449277 1 75 1.0139358 2 + 7 -0.6235082 1 76 1.2512777 2 + 8 -0.5980190 1 77 1.2584171 2 + 9 -0.3575757 1 78 1.2967858 2 + 10 -1.5224083 2 79 1.3837657 2 + 11 -0.8216971 2 80 1.4780035 2 + 12 -0.6522140 2 81 1.4942891 2 + 13 -0.6456857 2 82 1.6157324 2 + 14 -0.5975237 2 83 1.7443577 2 + 15 -0.4277290 2 84 2.1195888 2 + 16 -1.4867433 3 85 2.2198685 2 + 17 -0.7948941 3 86 2.8406711 2 + 18 -0.6564735 3 87 2.9210149 2 + 19 -0.6234391 3 88 2.9526716 2 + 20 -0.6088912 3 89 3.3452693 2 + 21 -0.3159709 3 90 3.4864050 2 + 22 -0.6600669 4 91 3.6899581 2 + 23 -0.6151792 4 92 3.8496288 2 + 24 -0.4303484 4 93 4.4513166 2 + 25 0.0100337 1 94 0.1108062 3 + 26 0.0870174 1 95 0.1339591 3 + 27 0.1281611 1 96 0.1829362 3 + 28 0.1557601 1 97 0.3024891 3 + 29 0.2711708 1 98 0.5037979 3 + 30 0.2991678 1 99 0.6857678 3 + 31 0.4025609 1 100 0.7435555 3 + 32 0.4732723 1 101 0.7801253 3 + 33 0.5142715 1 102 0.9162186 3 + 34 0.5466853 1 103 1.0303177 3 + 35 0.6602290 1 104 1.2361195 3 + 36 0.7533355 1 105 1.2812579 3 + 37 0.8429020 1 106 1.3141245 3 + 38 0.8765933 1 107 1.3775501 3 + 39 0.9417308 1 108 1.4413101 3 + 40 0.9946381 1 109 1.5281990 3 + 41 1.0229354 1 110 1.6166770 3 + 42 1.1170669 1 111 1.7258402 3 + 43 1.2659582 1 112 2.1448361 3 + 44 1.2838247 1 113 2.4849697 3 + 45 1.3618745 1 114 2.9221473 3 + 46 1.3819804 1 115 2.9486365 3 + 47 1.4727742 1 116 3.0151496 3 + 48 1.5306570 1 117 3.2863582 3 + 49 1.6717109 1 118 3.5276573 3 + 50 1.7737941 1 119 3.8696493 3 + 51 1.8998837 1 120 3.9327329 3 + 52 2.1054931 1 121 4.2681496 3 + 53 2.1265124 1 122 0.1136697 4 + 54 2.2549890 1 123 0.2159524 4 + 55 2.4760231 1 124 0.4951460 4 + 56 2.9227559 1 125 0.7203707 4 + 57 2.9566283 1 126 0.8740824 4 + 58 2.9844684 1 127 1.2447539 4 + 59 3.2609805 1 128 1.2629158 4 + 60 3.5116238 1 129 1.3442126 4 + 61 3.5512336 1 130 1.3744225 4 + 62 3.8188569 1 131 1.4584291 4 + 63 3.8687211 1 132 1.6859122 4 + 64 4.0559543 1 133 2.3518434 4 + 65 4.4426841 1 134 2.9234499 4 + 66 0.1077538 2 135 2.9473205 4 + 67 0.1313635 2 136 3.3263250 4 + 68 0.1723669 2 137 3.5182406 4 + 69 0.4261869 2 138 3.7941135 4 +------------------------------------------------------------------------ + -1.5224612346947657 -1.4868647123689223 -0.84267399304388479 -0.79755135682694855 -0.70655048388945862 -0.64492768840812920 -0.62350819285949333 -0.59801904519417204 -0.35757567105955651 -1.5224082873872877 -0.82169705925209990 -0.65221401153449698 -0.64568574696867509 -0.59752372834951406 -0.42772901318385731 -1.4867433029905359 -0.79489414326129593 -0.65647353778105266 -0.62343914125385824 -0.60889119859233654 -0.31597089026228953 -0.66006685146630406 -0.61517917699351854 -0.43034837509946344 1.0033668011435863E-002 8.7017396167925823E-002 0.12816112055204273 0.15576013856337848 0.27117080403333432 0.29916780330317660 0.40256089836402359 0.47327228323463649 0.51427149203414357 0.54668526222085578 0.66022902751059798 0.75333548555757535 0.84290200935105219 0.87659331790219275 0.94173084415811237 0.99463808870091630 1.0229353695059971 1.1170669030128930 1.2659581781545475 1.2838247396399345 1.3618745173946758 1.3819804427714704 1.4727741767420595 1.5306569932316851 1.6717108930965563 1.7737941224860381 1.8998837373018311 2.1054930969385990 2.1265124232454773 2.2549889738008262 2.4760231180783916 2.9227558965154476 2.9566283297357372 2.9844684000189425 3.2609804646659151 3.5116237899590428 3.5512335606462693 3.8188568841773827 3.8687210572529431 4.0559542908284918 4.4426840708316124 0.10775375651649724 0.13136347487895189 0.17236690069566046 0.42618692203468850 0.48840433940546940 0.56590779106680955 0.74697453319319052 0.83712972726434132 0.88493504245776988 1.0139358065682629 1.2512777122175651 1.2584170691229941 1.2967858082512529 1.3837657228656701 1.4780034975006169 1.4942891416785447 1.6157324411037479 1.7443576506758551 2.1195887997055904 2.2198684905265917 2.8406711163314839 2.9210149458699042 2.9526716201113818 3.3452693434871583 3.4864049727160578 3.6899580862152384 3.8496287861906211 4.4513166325219276 0.11080620707199562 0.13395912362387893 0.18293623417066648 0.30248913621402274 0.50379786317831188 0.68576779794176812 0.74355547196982930 0.78012526906619761 0.91621859785203785 1.0303176643458196 1.2361195497623398 1.2812579351506774 1.3141244710382194 1.3775501458268888 1.4413100547524902 1.5281990456190400 1.6166770365711387 1.7258401502050225 2.1448360842128684 2.4849696741785148 2.9221472593264974 2.9486365257090466 3.0151496299313161 3.2863581593014954 3.5276573245951961 3.8696493252026229 3.9327329050999937 4.2681495598023949 0.11366974257281545 0.21595244447141179 0.49514600112438312 0.72037073679297015 0.87408235934623468 1.2447539393473011 1.2629158136077372 1.3442125892395769 1.3744224841192223 1.4584290608275914 1.6859122280839365 2.3518433608485969 2.9234498854870465 2.9473205011451657 3.3263249623829143 3.5182406263900914 3.7941135009472231 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.75/ 3.68 seconds. +--executable xvtran finished with status 0 in 3.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 5404472 + PPPH 4508460 + PPHH 942264 + PHPH 496977 + PHHH 207360 + HHHH 11643 + + TOTAL 11571176 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.205419657447 a.u. + E2(AA) = -0.283716488079 a.u. + E2(AB) = -1.242384140473 a.u. + E2(TOT) = -1.809817116632 a.u. + Total MP2 energy = -1715.015236774078 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 122 122]-0.09122 [ 21 21 96 96]-0.06815 [ 24 21 122 96]-0.06686 +[ 21 24 96 122]-0.06686 [ 24 15 122 67] 0.06613 [ 15 24 67 122] 0.06613 +[ 15 15 67 67]-0.06216 [ 24 9 122 28]-0.05713 [ 9 24 28 122]-0.05713 +[ 9 9 28 28]-0.05525 [ 9 21 28 96]-0.05505 [ 21 9 96 28]-0.05505 +[ 15 21 67 96] 0.05394 [ 21 15 96 67] 0.05394 [ 15 9 67 28] 0.04732 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1881792 symmetry allowed elements): 0.7003336307. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.01/ 1.30 seconds. +--executable xintprc finished with status 0 in 1.34 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.809817116632 a.u. + The total correlation energy is -1.394010649762 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13193485E+00. + Largest element of DIIS residual : 0.13193485E+00. + The total correlation energy is -1.782996853760 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17400769E+00. + Largest element of DIIS residual : 0.34521387E-01. + The total correlation energy is -1.618683652039 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.46830437E-01. + Largest element of DIIS residual : 0.15021114E-01. + The total correlation energy is -1.618221152160 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15176246E-01. + Largest element of DIIS residual : 0.82285779E-02. + The total correlation energy is -1.643468775359 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.50695174E-02. + Largest element of DIIS residual : 0.43691712E-02. + The total correlation energy is -1.644048928538 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36125412E-02. + Largest element of DIIS residual : 0.23010562E-02. + The total correlation energy is -1.643555146818 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.29386624E-02. + Largest element of DIIS residual : 0.15372578E-02. + The total correlation energy is -1.644630439520 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.85121272E-03. + Largest element of DIIS residual : -0.58408510E-03. + The total correlation energy is -1.644710806656 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.60600100E-03. + Largest element of DIIS residual : -0.44868497E-03. + The total correlation energy is -1.644438289516 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.40732468E-03. + Largest element of DIIS residual : -0.34319099E-03. + The total correlation energy is -1.644573800380 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.27744633E-03. + Largest element of DIIS residual : -0.26618999E-03. + The total correlation energy is -1.644538758527 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.20995010E-03. + Largest element of DIIS residual : -0.14394861E-03. + The total correlation energy is -1.644517039657 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14931576E-03. + Largest element of DIIS residual : -0.10378490E-03. + The total correlation energy is -1.644551248787 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.12849174E-03. + Largest element of DIIS residual : -0.68894569E-04. + The total correlation energy is -1.644544436061 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.48462250E-04. + Largest element of DIIS residual : -0.36242231E-04. + The total correlation energy is -1.644534129039 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.72951936E-04. + Largest element of DIIS residual : -0.38661551E-04. + The total correlation energy is -1.644547557517 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.63564057E-04. + Largest element of DIIS residual : -0.33453160E-04. + The total correlation energy is -1.644540795425 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.49271458E-04. + Largest element of DIIS residual : -0.28545261E-04. + The total correlation energy is -1.644542301489 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.41185839E-04. + Largest element of DIIS residual : -0.12780304E-04. + The total correlation energy is -1.644541916708 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.26519327E-04. + Largest element of DIIS residual : -0.10901915E-04. + The total correlation energy is -1.644540536902 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.34529514E-05. + Largest element of DIIS residual : -0.39164654E-05. + The total correlation energy is -1.644539540144 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.90419164E-05. + Largest element of DIIS residual : -0.32017741E-05. + The total correlation energy is -1.644541383116 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.24893479E-05. + Largest element of DIIS residual : 0.11183797E-05. + The total correlation energy is -1.644539908448 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.20899825E-05. + Largest element of DIIS residual : 0.16031144E-05. + The total correlation energy is -1.644540630149 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.67707619E-06. + Largest element of DIIS residual : 0.43184332E-06. + The total correlation energy is -1.644540593108 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.85634268E-06. + Largest element of DIIS residual : -0.33779320E-06. + The total correlation energy is -1.644540806265 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.27409695E-06. + Largest element of DIIS residual : -0.21406330E-06. + The total correlation energy is -1.644540841887 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.20664408E-06. + Largest element of DIIS residual : -0.18950001E-06. + The total correlation energy is -1.644540951326 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.13104214E-06. + Largest element of DIIS residual : -0.14284037E-06. + The total correlation energy is -1.644540897972 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.12016347E-06. + Largest element of DIIS residual : -0.61701175E-07. + The total correlation energy is -1.644540952630 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.63122607E-07. + Largest element of DIIS residual : -0.51030814E-07. + The total correlation energy is -1.644540934812 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.43599743E-07. + Largest element of DIIS residual : -0.28887369E-07. + The total correlation energy is -1.644540943154 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.37603419E-07. + Largest element of DIIS residual : -0.26841592E-07. + The total correlation energy is -1.644540938845 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : -0.25299817E-07. + Largest element of DIIS residual : -0.17048753E-07. + The total correlation energy is -1.644540939614 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.26200050E-07. + Largest element of DIIS residual : -0.18033021E-07. + The total correlation energy is -1.644540933330 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.14750335E-07. + Largest element of DIIS residual : -0.13897977E-07. + The total correlation energy is -1.644540937233 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : -0.16590889E-07. + Largest element of DIIS residual : -0.79260073E-08. + The total correlation energy is -1.644540934946 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : 0.47691801E-08. + Largest element of DIIS residual : 0.31785154E-08. + Amplitude equations converged in 38iterations. + The total correlation energy is -1.644540935566 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 67 ] 0.11161 [ 8 29 ] 0.09803 [ 8 31 ]-0.07822 +[ 24 122 ]-0.07750 [ 8 30 ]-0.07362 [ 9 28 ]-0.06308 +[ 22 122 ]-0.05613 [ 9 25 ] 0.05442 [ 8 34 ] 0.04873 +[ 12 67 ]-0.04815 [ 9 29 ]-0.04627 [ 7 28 ] 0.04501 +[ 8 25 ] 0.04231 [ 18 95 ]-0.04122 [ 23 123 ]-0.04070 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 756 symmetry allowed elements): 0.3039111069. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 122 122]-0.06802 [ 15 15 67 67]-0.05017 [ 21 21 96 96]-0.04382 +[ 9 9 28 28]-0.04202 [ 24 15 122 67] 0.04194 [ 15 24 67 122] 0.04194 +[ 24 21 122 96]-0.03712 [ 21 24 96 122]-0.03712 [ 21 9 96 28]-0.03401 +[ 9 21 28 96]-0.03401 [ 9 9 28 25] 0.03265 [ 9 9 25 28] 0.03265 +[ 9 9 25 25]-0.03237 [ 24 9 122 28]-0.03164 [ 9 24 28 122]-0.03164 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1881792 symmetry allowed elements): 0.6815633354. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.809817116632 -1715.015236774078 DIIS + 1 -1.394010649762 -1714.599430307209 DIIS + 2 -1.782996853760 -1714.988416511207 DIIS + 3 -1.618683652039 -1714.824103309485 DIIS + 4 -1.618221152160 -1714.823640809607 DIIS + 5 -1.643468775359 -1714.848888432806 DIIS + 6 -1.644048928538 -1714.849468585984 DIIS + 7 -1.643555146818 -1714.848974804265 DIIS + 8 -1.644630439520 -1714.850050096967 DIIS + 9 -1.644710806656 -1714.850130464103 DIIS + 10 -1.644438289516 -1714.849857946963 DIIS + 11 -1.644573800380 -1714.849993457827 DIIS + 12 -1.644538758527 -1714.849958415974 DIIS + 13 -1.644517039657 -1714.849936697104 DIIS + 14 -1.644551248787 -1714.849970906234 DIIS + 15 -1.644544436061 -1714.849964093507 DIIS + 16 -1.644534129039 -1714.849953786485 DIIS + 17 -1.644547557517 -1714.849967214963 DIIS + 18 -1.644540795425 -1714.849960452872 DIIS + 19 -1.644542301489 -1714.849961958935 DIIS + 20 -1.644541916708 -1714.849961574155 DIIS + 21 -1.644540536902 -1714.849960194349 DIIS + 22 -1.644539540144 -1714.849959197591 DIIS + 23 -1.644541383116 -1714.849961040563 DIIS + 24 -1.644539908448 -1714.849959565895 DIIS + 25 -1.644540630149 -1714.849960287595 DIIS + 26 -1.644540593108 -1714.849960250554 DIIS + 27 -1.644540806265 -1714.849960463712 DIIS + 28 -1.644540841887 -1714.849960499334 DIIS + 29 -1.644540951326 -1714.849960608773 DIIS + 30 -1.644540897972 -1714.849960555419 DIIS + 31 -1.644540952630 -1714.849960610077 DIIS + 32 -1.644540934812 -1714.849960592259 DIIS + 33 -1.644540943154 -1714.849960600600 DIIS + 34 -1.644540938845 -1714.849960596291 DIIS + 35 -1.644540939614 -1714.849960597061 DIIS + 36 -1.644540933330 -1714.849960590777 DIIS + 37 -1.644540937233 -1714.849960594680 DIIS + 38 -1.644540935566 -1714.849960593013 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.849960593013 + E(CCSD + T(CCSD)) = -1714.992621526736 + E(CCSD(T)) = -1714.953300710093 + @CHECKOUT-I, Total execution time (CPU/WALL): 12901.33/ 409.29 seconds. +--executable xvcc finished with status 0 in 409.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99757856E-01. + Largest element of DIIS residual : -0.99757856E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10334296E+00. + Largest element of DIIS residual : -0.12507944E-01. + Convergence information after 3 iterations: + Largest element of residual vector : -0.18708310E-01. + Largest element of DIIS residual : -0.11150383E-01. + Convergence information after 4 iterations: + Largest element of residual vector : -0.84766235E-02. + Largest element of DIIS residual : -0.56097054E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.79925542E-02. + Largest element of DIIS residual : -0.68033300E-02. + Convergence information after 6 iterations: + Largest element of residual vector : -0.50837332E-02. + Largest element of DIIS residual : -0.35860864E-02. + Convergence information after 7 iterations: + Largest element of residual vector : -0.47333341E-02. + Largest element of DIIS residual : -0.29560662E-02. + Convergence information after 8 iterations: + Largest element of residual vector : -0.25437056E-02. + Largest element of DIIS residual : -0.15169957E-02. + Convergence information after 9 iterations: + Largest element of residual vector : -0.17942928E-02. + Largest element of DIIS residual : -0.95032604E-03. + Convergence information after 10 iterations: + Largest element of residual vector : -0.86992466E-03. + Largest element of DIIS residual : -0.43041908E-03. + Convergence information after 11 iterations: + Largest element of residual vector : -0.51631361E-03. + Largest element of DIIS residual : -0.30351865E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.24450441E-03. + Largest element of DIIS residual : -0.19682852E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15879468E-03. + Largest element of DIIS residual : -0.14362112E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.10795435E-03. + Largest element of DIIS residual : -0.99988737E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.76973542E-04. + Largest element of DIIS residual : -0.69293708E-04. + Convergence information after 16 iterations: + Largest element of residual vector : -0.86666485E-04. + Largest element of DIIS residual : -0.82560155E-04. + Convergence information after 17 iterations: + Largest element of residual vector : -0.64572564E-04. + Largest element of DIIS residual : -0.50307463E-04. + Convergence information after 18 iterations: + Largest element of residual vector : -0.68263232E-04. + Largest element of DIIS residual : -0.45891519E-04. + Convergence information after 19 iterations: + Largest element of residual vector : -0.49761925E-04. + Largest element of DIIS residual : -0.26902303E-04. + Convergence information after 20 iterations: + Largest element of residual vector : -0.34273639E-04. + Largest element of DIIS residual : -0.12919393E-04. + Convergence information after 21 iterations: + Largest element of residual vector : -0.19227084E-04. + Largest element of DIIS residual : -0.72508228E-05. + Convergence information after 22 iterations: + Largest element of residual vector : -0.56275196E-05. + Largest element of DIIS residual : -0.36572284E-05. + Convergence information after 23 iterations: + Largest element of residual vector : -0.41668335E-05. + Largest element of DIIS residual : -0.23957432E-05. + Convergence information after 24 iterations: + Largest element of residual vector : -0.17944391E-05. + Largest element of DIIS residual : -0.20048341E-05. + Convergence information after 25 iterations: + Largest element of residual vector : -0.20213848E-05. + Largest element of DIIS residual : -0.15089772E-05. + Convergence information after 26 iterations: + Largest element of residual vector : -0.14232946E-05. + Largest element of DIIS residual : -0.14407423E-05. + Convergence information after 27 iterations: + Largest element of residual vector : -0.14185372E-05. + Largest element of DIIS residual : -0.10978639E-05. + Convergence information after 28 iterations: + Largest element of residual vector : -0.10611060E-05. + Largest element of DIIS residual : -0.62337156E-06. + Convergence information after 29 iterations: + Largest element of residual vector : -0.67177772E-06. + Largest element of DIIS residual : -0.34461466E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.30846970E-06. + Largest element of DIIS residual : -0.12353412E-06. + Convergence information after 31 iterations: + Largest element of residual vector : -0.12792762E-06. + Largest element of DIIS residual : -0.71505121E-07. + Convergence information after 32 iterations: + Largest element of residual vector : -0.63631323E-07. + Largest element of DIIS residual : -0.35443613E-07. + Convergence information after 33 iterations: + Largest element of residual vector : -0.30186779E-07. + Largest element of DIIS residual : -0.30823152E-07. + Convergence information after 34 iterations: + Largest element of residual vector : -0.30863515E-07. + Largest element of DIIS residual : -0.22385966E-07. + Convergence information after 35 iterations: + Largest element of residual vector : -0.17615823E-07. + Largest element of DIIS residual : -0.17900319E-07. + Convergence information after 36 iterations: + Largest element of residual vector : -0.22784672E-07. + Largest element of DIIS residual : -0.14946986E-07. + Convergence information after 37 iterations: + Largest element of residual vector : -0.11560084E-07. + Largest element of DIIS residual : -0.70261028E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1299.17/ 41.43 seconds. +--executable xlambda finished with status 0 in 41.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 59 + 2 38 + 3 38 + 4 20 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 979721 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 7 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.205419657446782 0.0000000000D+00 + + + calling reload -8883518806662 -8883518806817 -8883518779175 -8883518755150 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000270 + E(SCF)= -1713.205419657446782 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3267584140 -7111.0626158821 A1 A1 (1) + 2 2 -31.8891956870 -867.7491301556 A1 A1 (1) + 3 60 -27.3812111053 -745.0806333428 B1 B1 (2) + 4 98 -27.3686473173 -744.7387552896 B2 B2 (3) + 5 3 -27.3582135012 -744.4548367208 A1 A1 (1) + 6 61 -20.6849900207 -562.8671940791 E B1 (2) + 7 4 -20.6849888452 -562.8671620917 E A1 (1) + 8 99 -20.6502524238 -561.9219360113 E B2 (3) + 9 5 -20.6502516641 -561.9219153395 E A1 (1) + 10 62 -11.4044222807 -310.3301071353 E B1 (2) + 11 6 -11.4044200495 -310.3300464224 E A1 (1) + 12 100 -11.3822732894 -309.7274024411 E B2 (3) + 13 7 -11.3822710180 -309.7273406345 E A1 (1) + 14 8 -4.0766629504 -110.9316385369 A1 A1 (1) + 15 63 -2.6718585145 -72.7049664299 B1 B1 (2) + 16 101 -2.6628081167 -72.4586925848 B2 B2 (3) + 17 9 -2.6449324699 -71.9722715056 A1 A1 (1) + 18 10 -1.5224612347 -41.4282763689 A1 A1 (1) + 19 64 -1.5224082874 -41.4268355994 B1 B1 (2) + 20 11 -1.4868647124 -40.4596457522 A1 A1 (1) + 21 102 -1.4867433030 -40.4563420351 B2 B2 (3) + 22 12 -0.8426739930 -22.9303251059 A1 A1 (1) + 23 65 -0.8216970593 -22.3595137180 B1 B1 (2) + 24 13 -0.7975513568 -21.7024757518 A1 A1 (1) + 25 103 -0.7948941433 -21.6301692947 B2 B2 (3) + 26 14 -0.7065504839 -19.2262161086 A1 A1 (1) + 27 136 -0.6600668515 -17.9613321649 A2 A2 (4) + 28 104 -0.6564735378 -17.8635531285 B2 B2 (3) + 29 66 -0.6522140115 -17.7476455267 B1 B1 (2) + 30 67 -0.6456857470 -17.5700024167 B1 B1 (2) + 31 15 -0.6449276884 -17.5493745945 A1 A1 (1) + 32 16 -0.6235081929 -16.9665204889 A1 A1 (1) + 33 105 -0.6234391413 -16.9646414992 B2 B2 (3) + 34 137 -0.6151791770 -16.7398764449 A2 A2 (4) + 35 106 -0.6088911986 -16.5687718538 B2 B2 (3) + 36 17 -0.5980190452 -16.2729255193 A1 A1 (1) + 37 68 -0.5975237283 -16.2594472627 B1 B1 (2) + 38 138 -0.4303483751 -11.7103746304 A2 A2 (4) + 39 69 -0.4277290132 -11.6390981690 B1 B1 (2) + 40 18 -0.3575756711 -9.7301286797 A1 A1 (1) + 41 107 -0.3159708903 -8.5980050382 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0100336680 0.2730299872 A1 A1 (1) + 43 20 0.0870173962 2.3678637296 A1 A1 (1) + 44 70 0.1077537565 2.9321287814 B1 B1 (2) + 45 108 0.1108062071 3.0151901837 B2 B2 (3) + 46 139 0.1136697426 3.0931109461 A2 A2 (4) + 47 21 0.1281611206 3.4874413883 A1 A1 (1) + 48 71 0.1313634749 3.5745818797 B1 B1 (2) + 49 109 0.1339591236 3.6452130729 B2 B2 (3) + 50 22 0.1557601386 4.2384488489 A1 A1 (1) + 51 72 0.1723669007 4.6903418203 B1 B1 (2) + 52 110 0.1829362342 4.9779480058 B2 B2 (3) + 53 140 0.2159524445 5.8763647627 A2 A2 (4) + 54 23 0.2711708040 7.3789327154 A1 A1 (1) + 55 24 0.2991678033 8.1407697966 A1 A1 (1) + 56 111 0.3024891362 8.2311478599 B2 B2 (3) + 57 25 0.4025608984 10.9542389472 A1 A1 (1) + 58 73 0.4261869220 11.5971357356 B1 B1 (2) + 59 26 0.4732722832 12.8783935517 A1 A1 (1) + 60 74 0.4884043394 13.2901577338 B1 B1 (2) + 61 141 0.4951460011 13.4736076756 A2 A2 (4) + 62 112 0.5037978632 13.7090368110 B2 B2 (3) + 63 27 0.5142714920 13.9940387414 A1 A1 (1) + 64 28 0.5466852622 14.8760622694 A1 A1 (1) + 65 75 0.5659077911 15.3991338718 B1 B1 (2) + 66 29 0.6602290275 17.9657451994 A1 A1 (1) + 67 113 0.6857677979 18.6606904732 B2 B2 (3) + 68 142 0.7203707368 19.6022843090 A2 A2 (4) + 69 114 0.7435554720 20.2331730269 B2 B2 (3) + 70 76 0.7469745332 20.3262104128 B1 B1 (2) + 71 30 0.7533354856 20.4993007263 A1 A1 (1) + 72 115 0.7801252691 21.2282877966 B2 B2 (3) + 73 77 0.8371297273 22.7794579641 B1 B1 (2) + 74 31 0.8429020094 22.9365297451 A1 A1 (1) + 75 143 0.8740823593 23.7849902033 A2 A2 (4) + 76 32 0.8765933179 23.8533168593 A1 A1 (1) + 77 78 0.8849350425 24.0803067244 B1 B1 (2) + 78 116 0.9162185979 24.9315755444 B2 B2 (3) + 79 33 0.9417308442 25.6257990600 A1 A1 (1) + 80 34 0.9946380887 27.0654783759 A1 A1 (1) + 81 79 1.0139358066 27.5905959755 B1 B1 (2) + 82 35 1.0229353695 27.8354865330 A1 A1 (1) + 83 117 1.0303176643 28.0363689883 B2 B2 (3) + 84 36 1.1170669030 30.3969357813 A1 A1 (1) + 85 118 1.2361195498 33.6365229968 B2 B2 (3) + 86 144 1.2447539393 33.8714766822 A2 A2 (4) + 87 80 1.2512777122 34.0489975670 B1 B1 (2) + 88 81 1.2584170691 34.2432693450 B1 B1 (2) + 89 145 1.2629158136 34.3656864060 A2 A2 (4) + 90 37 1.2659581782 34.4484733541 A1 A1 (1) + 91 119 1.2812579352 34.8648009077 B2 B2 (3) + 92 38 1.2838247396 34.9346472087 A1 A1 (1) + 93 82 1.2967858083 35.2873358160 B1 B1 (2) + 94 120 1.3141244710 35.7591448167 B2 B2 (3) + 95 146 1.3442125892 36.5778841369 A2 A2 (4) + 96 39 1.3618745174 37.0584896355 A1 A1 (1) + 97 147 1.3744224841 37.3999371689 A2 A2 (4) + 98 121 1.3775501458 37.4850451708 B2 B2 (3) + 99 40 1.3819804428 37.6055996796 A1 A1 (1) + 100 83 1.3837657229 37.6541796207 B1 B1 (2) + 101 122 1.4413100548 39.2200404981 B2 B2 (3) + 102 148 1.4584290608 39.6858723359 A2 A2 (4) + 103 41 1.4727741767 40.0762227849 A1 A1 (1) + 104 84 1.4780034975 40.2185198370 B1 B1 (2) + 105 85 1.4942891417 40.6616747447 B1 B1 (2) + 106 123 1.5281990456 41.5844101419 B2 B2 (3) + 107 42 1.5306569932 41.6512942967 A1 A1 (1) + 108 86 1.6157324411 43.9663149267 B1 B1 (2) + 109 124 1.6166770366 43.9920186761 B2 B2 (3) + 110 43 1.6717108931 45.4895660460 A1 A1 (1) + 111 149 1.6859122281 45.8760040171 A2 A2 (4) + 112 125 1.7258401502 46.9624980143 B2 B2 (3) + 113 87 1.7443576507 47.4663848193 B1 B1 (2) + 114 44 1.7737941225 48.2673919396 A1 A1 (1) + 115 45 1.8998837373 51.6984647911 A1 A1 (1) + 116 46 2.1054930969 57.2933799068 A1 A1 (1) + 117 88 2.1195887997 57.6769434791 B1 B1 (2) + 118 47 2.1265124232 57.8653448538 A1 A1 (1) + 119 126 2.1448360842 58.3639570177 B2 B2 (3) + 120 89 2.2198684905 60.4056925933 B1 B1 (2) + 121 48 2.2549889738 61.3613695289 A1 A1 (1) + 122 150 2.3518433608 63.9969113888 A2 A2 (4) + 123 49 2.4760231181 67.3760143733 A1 A1 (1) + 124 127 2.4849696742 67.6194625414 B2 B2 (3) + 125 90 2.8406711163 77.2985908598 B1 B1 (2) + 126 91 2.9210149459 79.4848576092 B1 B1 (2) + 127 128 2.9221472593 79.5156694248 B2 B2 (3) + 128 50 2.9227558965 79.5322312847 A1 A1 (1) + 129 151 2.9234498855 79.5511156847 A2 A2 (4) + 130 152 2.9473205011 80.2006681593 A2 A2 (4) + 131 129 2.9486365257 80.2364790083 B2 B2 (3) + 132 92 2.9526716201 80.3462795091 B1 B1 (2) + 133 51 2.9566283297 80.4539470517 A1 A1 (1) + 134 52 2.9844684000 81.2115138781 A1 A1 (1) + 135 130 3.0151496299 82.0463925884 B2 B2 (3) + 136 53 3.2609804647 88.7357896839 A1 A1 (1) + 137 131 3.2863581593 89.4263518625 B2 B2 (3) + 138 153 3.3263249624 90.5139038644 A2 A2 (4) + 139 93 3.3452693435 91.0294066819 B1 B1 (2) + 140 94 3.4864049727 94.8699024002 B1 B1 (2) + 141 54 3.5116237900 95.5561413051 A1 A1 (1) + 142 154 3.5182406264 95.7361945782 A2 A2 (4) + 143 132 3.5276573246 95.9924359634 B2 B2 (3) + 144 55 3.5512335606 96.6339779617 A1 A1 (1) + 145 95 3.6899580862 100.4088642139 B1 B1 (2) + 146 155 3.7941135009 103.2430771374 A2 A2 (4) + 147 56 3.8188568842 103.9163788251 A1 A1 (1) + 148 96 3.8496287862 104.7537248487 B1 B1 (2) + 149 57 3.8687210573 105.2732519566 A1 A1 (1) + 150 133 3.8696493252 105.2985114116 B2 B2 (3) + 151 134 3.9327329051 107.0151028905 B2 B2 (3) + 152 58 4.0559542908 110.3681272606 A1 A1 (1) + 153 135 4.2681495598 116.1422540803 B2 B2 (3) + 154 59 4.4426840708 120.8915795765 A1 A1 (1) + 155 97 4.4513166325 121.1264835224 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.16/ 0.32 seconds. +--executable xvscf finished with status 0 in 0.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 2091586 AO integrals were read. + 2139312 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 3768299 AO integrals were read. + 3855141 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7180751 AO integrals were read. + 7347246 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 4984802 AO integrals were read. + 5111760 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3267584 1 79 3.8188569 1 + 2 -31.8891957 1 80 3.8687211 1 + 3 -27.3582135 1 81 4.0559543 1 + 4 -20.6849888 1 82 4.4426841 1 + 5 -20.6502517 1 83 0.1077538 2 + 6 -11.4044200 1 84 0.1313635 2 + 7 -11.3822710 1 85 0.1723669 2 + 8 -4.0766630 1 86 0.4261869 2 + 9 -2.6449325 1 87 0.4884043 2 + 10 -1.5224612 1 88 0.5659078 2 + 11 -1.4868647 1 89 0.7469745 2 + 12 -0.8426740 1 90 0.8371297 2 + 13 -0.7975514 1 91 0.8849350 2 + 14 -0.7065505 1 92 1.0139358 2 + 15 -0.6449277 1 93 1.2512777 2 + 16 -0.6235082 1 94 1.2584171 2 + 17 -0.5980190 1 95 1.2967858 2 + 18 -0.3575757 1 96 1.3837657 2 + 19 -27.3812111 2 97 1.4780035 2 + 20 -20.6849900 2 98 1.4942891 2 + 21 -11.4044223 2 99 1.6157324 2 + 22 -2.6718585 2 100 1.7443577 2 + 23 -1.5224083 2 101 2.1195888 2 + 24 -0.8216971 2 102 2.2198685 2 + 25 -0.6522140 2 103 2.8406711 2 + 26 -0.6456857 2 104 2.9210149 2 + 27 -0.5975237 2 105 2.9526716 2 + 28 -0.4277290 2 106 3.3452693 2 + 29 -27.3686473 3 107 3.4864050 2 + 30 -20.6502524 3 108 3.6899581 2 + 31 -11.3822733 3 109 3.8496288 2 + 32 -2.6628081 3 110 4.4513166 2 + 33 -1.4867433 3 111 0.1108062 3 + 34 -0.7948941 3 112 0.1339591 3 + 35 -0.6564735 3 113 0.1829362 3 + 36 -0.6234391 3 114 0.3024891 3 + 37 -0.6088912 3 115 0.5037979 3 + 38 -0.3159709 3 116 0.6857678 3 + 39 -0.6600669 4 117 0.7435555 3 + 40 -0.6151792 4 118 0.7801253 3 + 41 -0.4303484 4 119 0.9162186 3 + 42 0.0100337 1 120 1.0303177 3 + 43 0.0870174 1 121 1.2361195 3 + 44 0.1281611 1 122 1.2812579 3 + 45 0.1557601 1 123 1.3141245 3 + 46 0.2711708 1 124 1.3775501 3 + 47 0.2991678 1 125 1.4413101 3 + 48 0.4025609 1 126 1.5281990 3 + 49 0.4732723 1 127 1.6166770 3 + 50 0.5142715 1 128 1.7258402 3 + 51 0.5466853 1 129 2.1448361 3 + 52 0.6602290 1 130 2.4849697 3 + 53 0.7533355 1 131 2.9221473 3 + 54 0.8429020 1 132 2.9486365 3 + 55 0.8765933 1 133 3.0151496 3 + 56 0.9417308 1 134 3.2863582 3 + 57 0.9946381 1 135 3.5276573 3 + 58 1.0229354 1 136 3.8696493 3 + 59 1.1170669 1 137 3.9327329 3 + 60 1.2659582 1 138 4.2681496 3 + 61 1.2838247 1 139 0.1136697 4 + 62 1.3618745 1 140 0.2159524 4 + 63 1.3819804 1 141 0.4951460 4 + 64 1.4727742 1 142 0.7203707 4 + 65 1.5306570 1 143 0.8740824 4 + 66 1.6717109 1 144 1.2447539 4 + 67 1.7737941 1 145 1.2629158 4 + 68 1.8998837 1 146 1.3442126 4 + 69 2.1054931 1 147 1.3744225 4 + 70 2.1265124 1 148 1.4584291 4 + 71 2.2549890 1 149 1.6859122 4 + 72 2.4760231 1 150 2.3518434 4 + 73 2.9227559 1 151 2.9234499 4 + 74 2.9566283 1 152 2.9473205 4 + 75 2.9844684 1 153 3.3263250 4 + 76 3.2609805 1 154 3.5182406 4 + 77 3.5116238 1 155 3.7941135 4 + 78 3.5512336 1 +------------------------------------------------------------------------ + -261.32675841398532 -31.889195686964115 -27.358213501222593 -20.684988845209329 -20.650251664144594 -11.404420049530644 -11.382271018035668 -4.0766629504362175 -2.6449324699004730 -1.5224612346947657 -1.4868647123689223 -0.84267399304388479 -0.79755135682694855 -0.70655048388945862 -0.64492768840812920 -0.62350819285949333 -0.59801904519417204 -0.35757567105955651 -27.381211105305344 -20.684990020723635 -11.404422280689484 -2.6718585145469111 -1.5224082873872877 -0.82169705925209990 -0.65221401153449698 -0.64568574696867509 -0.59752372834951406 -0.42772901318385731 -27.368647317270430 -20.650252423819836 -11.382273289388309 -2.6628081167247100 -1.4867433029905359 -0.79489414326129593 -0.65647353778105266 -0.62343914125385824 -0.60889119859233654 -0.31597089026228953 -0.66006685146630406 -0.61517917699351854 -0.43034837509946344 1.0033668011435863E-002 8.7017396167925823E-002 0.12816112055204273 0.15576013856337848 0.27117080403333432 0.29916780330317660 0.40256089836402359 0.47327228323463649 0.51427149203414357 0.54668526222085578 0.66022902751059798 0.75333548555757535 0.84290200935105219 0.87659331790219275 0.94173084415811237 0.99463808870091630 1.0229353695059971 1.1170669030128930 1.2659581781545475 1.2838247396399345 1.3618745173946758 1.3819804427714704 1.4727741767420595 1.5306569932316851 1.6717108930965563 1.7737941224860381 1.8998837373018311 2.1054930969385990 2.1265124232454773 2.2549889738008262 2.4760231180783916 2.9227558965154476 2.9566283297357372 2.9844684000189425 3.2609804646659151 3.5116237899590428 3.5512335606462693 3.8188568841773827 3.8687210572529431 4.0559542908284918 4.4426840708316124 0.10775375651649724 0.13136347487895189 0.17236690069566046 0.42618692203468850 0.48840433940546940 0.56590779106680955 0.74697453319319052 0.83712972726434132 0.88493504245776988 1.0139358065682629 1.2512777122175651 1.2584170691229941 1.2967858082512529 1.3837657228656701 1.4780034975006169 1.4942891416785447 1.6157324411037479 1.7443576506758551 2.1195887997055904 2.2198684905265917 2.8406711163314839 2.9210149458699042 2.9526716201113818 3.3452693434871583 3.4864049727160578 3.6899580862152384 3.8496287861906211 4.4513166325219276 0.11080620707199562 0.13395912362387893 0.18293623417066648 0.30248913621402274 0.50379786317831188 0.68576779794176812 0.74355547196982930 0.78012526906619761 0.91621859785203785 1.0303176643458196 1.2361195497623398 1.2812579351506774 1.3141244710382194 1.3775501458268888 1.4413100547524902 1.5281990456190400 1.6166770365711387 1.7258401502050225 2.1448360842128684 2.4849696741785148 2.9221472593264974 2.9486365257090466 3.0151496299313161 3.2863581593014954 3.5276573245951961 3.8696493252026229 3.9327329050999937 4.2681495598023949 0.11366974257281545 0.21595244447141179 0.49514600112438312 0.72037073679297015 0.87408235934623468 1.2447539393473011 1.2629158136077372 1.3442125892395769 1.3744224841192223 1.4584290608275914 1.6859122280839365 2.3518433608485969 2.9234498854870465 2.9473205011451657 3.3263249623829143 3.5182406263900914 3.7941135009472231 + @CHECKOUT-I, Total execution time (CPU/WALL): 40.41/ 4.76 seconds. +--executable xvtran finished with status 0 in 4.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 5404472 + PPPH 7721647 + PPHH 2765522 + PHPH 1434216 + PHHH 1030029 + HHHH 97573 + + TOTAL 18453459 + @CHECKOUT-I, Total execution time (CPU/WALL): 4.48/ 1.67 seconds. +--executable xintprc finished with status 0 in 1.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.03/ 1.03 seconds. +--executable xfillfc finished with status 0 in 1.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00119 2.00117 2.00049 2.00012 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98362 1.98348 1.98344 1.98336 1.96540 1.96538 1.96481 + 1.96454 1.95393 1.94230 1.94193 1.94164 1.94143 1.94007 1.93756 + 1.93537 1.93513 1.93349 1.93178 1.91884 1.89906 1.89255 1.88567 + 1.87438 0.12802 0.11701 0.11650 0.10392 0.08344 0.07750 0.07439 + 0.07113 0.06553 0.02751 0.02645 0.02632 0.02574 0.02375 0.02350 + 0.01777 0.01714 0.01621 0.01371 0.01214 0.01188 0.01150 0.01146 + 0.01064 0.01040 0.00907 0.00902 0.00848 0.00825 0.00823 0.00803 + 0.00794 0.00788 0.00776 0.00757 0.00721 0.00698 0.00663 0.00654 + 0.00633 0.00626 0.00588 0.00544 0.00528 0.00523 0.00486 0.00483 + 0.00480 0.00475 0.00470 0.00456 0.00440 0.00426 0.00411 0.00398 + 0.00372 0.00368 0.00339 0.00333 0.00306 0.00299 0.00298 0.00282 + 0.00275 0.00257 0.00255 0.00236 0.00234 0.00224 0.00223 0.00222 + 0.00222 0.00217 0.00215 0.00201 0.00192 0.00190 0.00153 0.00147 + 0.00144 0.00141 0.00128 0.00127 0.00124 0.00121 0.00120 0.00119 + 0.00115 0.00112 0.00097 0.00095 0.00094 0.00091 0.00084 0.00075 + 0.00066 0.00061 0.00058 0.00055 0.00052 0.00048 0.00044 0.00042 + 0.00039 0.00039 0.00031 0.00030 0.00029 0.00016 0.00013 0.00010 + 0.00010 0.00008 0.00003 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 209.76/ 8.61 seconds. +--executable xdens finished with status 0 in 8.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.43/ 2.15 seconds. +--executable xanti finished with status 0 in 2.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.78/ 1.00 seconds. +--executable xbcktrn finished with status 0 in 1.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2514601874 + C #2 y -2.1982244855 + C #2 z 1.6028957193 + C #3 x 2.8990208843 + C #3 z -0.3694229624 + O #4 y 2.7662058679 + O #4 z -1.8710399425 + O #5 x -3.4177559731 + O #5 z 0.3861069982 + + + FE#1 0.0000000000 0.0000000000 0.2514601874 + C #2 1 0.0000000000 -1.0991122428 0.8014478596 + C #2 2 0.0000000000 1.0991122428 0.8014478596 + C #3 1 1.4495104421 0.0000000000 -0.1847114812 + C #3 2 -1.4495104421 0.0000000000 -0.1847114812 + O #4 1 0.0000000000 1.3831029339 -0.9355199712 + O #4 2 0.0000000000 -1.3831029339 -0.9355199712 + O #5 1 -1.7088779865 0.0000000000 0.1930534991 + O #5 2 1.7088779865 0.0000000000 0.1930534991 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -33.5625860585 + C #2 y -14.0957041033 + C #2 z -5.9650148571 + C #3 x 2.5416161394 + C #3 z -3.0515652937 + O #4 y -95.1382204511 + O #4 z 58.5504631796 + O #5 x 110.3532376803 + O #5 z -15.9712969703 + + + FE#1 0.0000000000 0.0000000000 -33.5625860585 + C #2 1 0.0000000000 -7.0478520517 -2.9825074286 + C #2 2 0.0000000000 7.0478520517 -2.9825074286 + C #3 1 1.2708080697 0.0000000000 -1.5257826468 + C #3 2 -1.2708080697 0.0000000000 -1.5257826468 + O #4 1 0.0000000000 -47.5691102255 29.2752315898 + O #4 2 0.0000000000 47.5691102255 29.2752315898 + O #5 1 55.1766188402 0.0000000000 -7.9856484852 + O #5 2 -55.1766188402 0.0000000000 -7.9856484852 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0873331992 + C #2 y -1.1312111844 + C #2 z 0.7914505347 + C #3 x 1.5348101056 + C #3 z -0.2068465861 + O #4 y 1.2619653081 + O #4 z -0.8534355105 + O #5 x -1.5851417282 + O #5 z 0.1814983628 + + + FE#1 0.0000000000 0.0000000000 0.0873331992 + C #2 1 0.0000000000 -0.5656055922 0.3957252673 + C #2 2 0.0000000000 0.5656055922 0.3957252673 + C #3 1 0.7674050528 0.0000000000 -0.1034232930 + C #3 2 -0.7674050528 0.0000000000 -0.1034232930 + O #4 1 0.0000000000 0.6309826540 -0.4267177553 + O #4 2 0.0000000000 -0.6309826540 -0.4267177553 + O #5 1 -0.7925708641 0.0000000000 0.0907491814 + O #5 2 0.7925708641 0.0000000000 0.0907491814 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.84460947 -4.68853043 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.83 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 17.6274015799 + C #2 y 0.7796050898 + C #2 z 7.9164512920 + C #3 x 7.5339171714 + C #3 z -0.3631824951 + O #4 y 54.8797147975 + O #4 z -34.2077268059 + O #5 x -64.0191298131 + O #5 z 9.0270564291 + + + FE#1 0.0000000000 0.0000000000 17.6274015799 + C #2 1 0.0000000000 0.3898025449 3.9582256460 + C #2 2 0.0000000000 -0.3898025449 3.9582256460 + C #3 1 3.7669585857 0.0000000000 -0.1815912476 + C #3 2 -3.7669585857 0.0000000000 -0.1815912476 + O #4 1 0.0000000000 27.4398573987 -17.1038634029 + O #4 2 0.0000000000 -27.4398573987 -17.1038634029 + O #5 1 -32.0095649065 0.0000000000 4.5135282146 + O #5 2 32.0095649065 0.0000000000 4.5135282146 + + + Evaluation of 2e integral derivatives required 53.46 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000011619 + C #2 y 0.0000004003 + C #2 z -0.0000000512 + C #3 x 0.0000020211 + C #3 z -0.0000007120 + O #4 y -0.0000032042 + O #4 z 0.0000019527 + O #5 x 0.0000034084 + O #5 z -0.0000000276 + + + FE#1 0.0000000000 0.0000000000 -0.0000011619 + C #2 1 0.0000000000 0.0000002001 -0.0000000256 + C #2 2 0.0000000000 -0.0000002001 -0.0000000256 + C #3 1 0.0000010105 0.0000000000 -0.0000003560 + C #3 2 -0.0000010105 0.0000000000 -0.0000003560 + O #4 1 0.0000000000 -0.0000016021 0.0000009763 + O #4 2 0.0000000000 0.0000016021 0.0000009763 + O #5 1 0.0000017042 0.0000000000 -0.0000000138 + O #5 2 -0.0000017042 0.0000000000 -0.0000000138 + + + Molecular gradient norm 0.564E-05 + + Total dipole moment + ------------------- + + au Debye + + z -0.64433434 -1.63773481 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 56.26/ 28.51 seconds. +--executable xvdint finished with status 0 in 28.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + OriVec is 1.0000000000000000 -2.7207807348408310E-016 0.0000000000000000 1 + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000001161856184 + 0.000000000000000 0.000000200148254 -0.000000025613088 + 0.000000000000000 -0.000000200148254 -0.000000025613088 + 0.000001010538746 0.000000000000000 -0.000000355997983 + -0.000001010538746 0.000000000000000 -0.000000355997983 + 0.000000000000000 -0.000001602104315 0.000000976332183 + 0.000000000000000 0.000001602104315 0.000000976332183 + 0.000001704184085 0.000000000000000 -0.000000013793016 + -0.000001704184085 0.000000000000000 -0.000000013793016 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000001 + [RC1 ] 3.394952973257318 -0.000000189922314 + [AC1 ] 1.098982018036419 -0.000000231377150 + [RC1 ] 3.394952973257318 -0.000000189922314 + [AC1 ] 1.098982018036419 -0.000000231377150 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.485920187450434 0.000001036696683 + [AC2 ] 1.654249943110706 0.000000943024275 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.485920187450434 0.000001036696683 + [AC2 ] 1.654249943110706 0.000000943024275 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.582400386797347 0.000001875540496 + [AO1 ] 1.049112962784199 -0.000000268339469 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.582400386797347 0.000001875540496 + [AO1 ] 1.049112962784199 -0.000000268339469 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.667103702008307 0.000001697917268 + [AO2 ] 1.665055189243341 -0.000000831165226 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.667103702008307 0.000001697917268 + [AO2 ] 1.665055189243341 -0.000000831165226 + [D180 ] 3.141592653589793 -0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.000000 0.000000 0.000000 0.000000 0.000000 + AC1 0.000000 0.250000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 0.250000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 0.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 0.000000 0.000000 + + AO1 RO2 AO2 + RC1 0.000000 0.000000 0.000000 + AC1 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.250000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.000000 0.000000 0.000000 0.000000 0.000000 + AC1 1.000000 0.000000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 0.000000 0.000000 + AC2 0.000000 1.000000 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 1.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 1.000000 0.000000 + + 6 7 8 + RC1 0.000000 0.000000 1.000000 + AC1 0.000000 0.000000 0.000000 + RC2 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.000000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 0.25000 0.25000 1.00000 1.00000 + 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 + 0.00000 -0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00001. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0000001899 0.0000001005 1.7965317367 1.7965318372 + AC1 -0.0000002314 0.0000530277 62.9670313943 62.9670844220 + RC2 0.0000010367 -0.0000005486 1.8446695132 1.8446689646 + AC2 0.0000009430 -0.0002161252 94.7815400000 94.7813238748 + RO1 0.0000018755 -0.0000009925 2.9540790523 2.9540780598 + AO1 -0.0000002683 0.0000614989 60.1097450000 60.1098064989 + RO2 0.0000016979 -0.0000008985 2.9989021162 2.9989012177 + AO2 -0.0000008312 0.0001904890 95.4006350000 95.4008254890 +-------------------------------------------------------------------------- + Minimum force: 0.000000190 / RMS force: 0.000001073 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79653 1.65792 0.00000 + C [ 4] 1.79653 1.65792 3.20050 0.00000 + C [ 5] 1.84467 2.31295 2.62325 2.62325 0.00000 + C [ 6] 1.84467 2.31295 2.62325 2.62325 3.67650 + O [ 7] 2.95408 2.57075 1.16323 4.21271 3.54713 + O [ 8] 2.95408 2.57075 4.21271 1.16323 3.54713 + O [ 9] 2.99890 3.35582 3.56116 3.56116 1.15451 + O [10] 2.99890 3.35582 3.56116 3.56116 4.82555 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.54713 0.00000 + O [ 8] 3.54713 5.12226 0.00000 + O [ 9] 4.82555 4.30709 4.30709 0.00000 + O [10] 1.15451 4.30709 4.30709 5.97118 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.250000255821728 +RC1 = 1.796531837200652 +AC1 = 62.967084421993704 +D180 = 180.000000000000000 +RC2 = 1.844668964555377 +AC2 = 94.781323874756225 +D90 = 90.000000000000000 +RO1 = 2.954078059804977 +AO1 = 60.109806498876146 +RO2 = 2.998901217676232 +AO2 = 95.400825489038212 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 0.0000000 -0.6073883 + Electron density -0.0000000 -3.0240379 0.9356284 + Electron density -0.0000000 3.0240379 0.9356284 + Electron density 3.4737884 -0.0000000 -0.8979634 + Electron density -3.4737884 -0.0000000 -0.8979634 + Electron density -0.0000000 -4.8398380 2.1745467 + Electron density -0.0000000 4.8398380 2.1745467 + Electron density 5.6419470 -0.0000000 -1.1407724 + Electron density -5.6419470 -0.0000000 -1.1407724 + Field gradient 0.0000000 0.0000000 -0.6073883 + Field gradient -0.0000000 -3.0240379 0.9356284 + Field gradient -0.0000000 3.0240379 0.9356284 + Field gradient 3.4737884 -0.0000000 -0.8979634 + Field gradient -3.4737884 -0.0000000 -0.8979634 + Field gradient -0.0000000 -4.8398380 2.1745467 + Field gradient -0.0000000 4.8398380 2.1745467 + Field gradient 5.6419470 -0.0000000 -1.1407724 + Field gradient -5.6419470 -0.0000000 -1.1407724 + Potential 0.0000000 0.0000000 -0.6073883 + Potential -0.0000000 -3.0240379 0.9356284 + Potential -0.0000000 3.0240379 0.9356284 + Potential 3.4737884 -0.0000000 -0.8979634 + Potential -3.4737884 -0.0000000 -0.8979634 + Potential -0.0000000 -4.8398380 2.1745467 + Potential -0.0000000 4.8398380 2.1745467 + Potential 5.6419470 -0.0000000 -1.1407724 + Potential -5.6419470 -0.0000000 -1.1407724 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.34/ 3.29 seconds. +--executable xvprop finished with status 0 in 3.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 18 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = -0.7162539074 + Components of second moment + XX = 699.7255544167 YY = 532.4943975858 ZZ = 168.7344866699 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = -0.3871961093 YY = -3.9244907210 ZZ = 4.3116868303 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -0.0000000000 YYY = 0.0000000000 ZZZ = 8.3064339748 + XXY = -0.0000000000 XXZ = 31.9028308076 XYY = -0.0000000000 + YYZ = -40.2092647823 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7540195966 p**4 = -35.7979060528 Total = -9.0438864562 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 3 121.6499394530 + 4 121.6499394530 + 5 121.7287396377 + 6 121.7287396377 + 7 297.8301306730 + 8 297.8301306730 + 9 297.8668064901 + 10 297.8668064901 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 1.3514398445 YY = -1.2129634271 ZZ = -0.1384764137 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.5015462477 YY = -0.4820117492 ZZ = -0.0195344985 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.6044593092 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.5015462477 YY = -0.4820117492 ZZ = -0.0195344985 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.6044593092 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.9435527351 YY = 0.4757627288 ZZ = 0.4677900063 + XY = -0.0000000000 XZ = 0.1455528326 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = -0.9435527351 YY = 0.4757627288 ZZ = 0.4677900063 + XY = 0.0000000000 XZ = -0.1455528326 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.2208813591 YY = -0.0982003972 ZZ = -0.1226809618 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0312483936 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.2208813591 YY = -0.0982003972 ZZ = -0.1226809618 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0312483936 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1857536689 YY = -0.0819652236 ZZ = 0.2677188926 + XY = -0.0000000000 XZ = 0.0442325839 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.1857536689 YY = -0.0819652236 ZZ = 0.2677188926 + XY = 0.0000000000 XZ = -0.0442325839 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.7026533675 + 3 -14.6133836685 + 4 -14.6133836685 + 5 -14.5950343106 + 6 -14.5950343106 + 7 -22.2555977997 + 8 -22.2555977997 + 9 -22.2217023297 + 10 -22.2217023297 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = -0.6443343364 + Components of second moment + XX = 697.3799402179 YY = 530.9677109762 ZZ = 168.8284578825 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 1.2420603910 YY = -3.5236256044 ZZ = 2.2815652134 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -0.0000000000 YYY = 0.0000000000 ZZZ = 4.5744853658 + XXY = -0.0000000000 XXZ = 18.9017184930 XYY = -0.0000000000 + YYZ = -23.4762038589 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7549620164 p**4 = -35.8010836223 Total = -9.0461216059 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 3 121.4293425950 + 4 121.4293425950 + 5 121.4899624075 + 6 121.4899624075 + 7 297.8206726243 + 8 297.8206726243 + 9 297.8598069402 + 10 297.8598069402 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 0.9781106161 YY = -1.0263701240 ZZ = 0.0482595116 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.3511444620 YY = -0.3044864779 ZZ = -0.0466579840 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.3656002278 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3511444620 YY = -0.3044864779 ZZ = -0.0466579840 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.3656002278 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.6099581419 YY = 0.3059986980 ZZ = 0.3039594439 + XY = -0.0000000000 XZ = 0.0833798936 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = -0.6099581419 YY = 0.3059986980 ZZ = 0.3039594439 + XY = 0.0000000000 XZ = -0.0833798936 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.1461699804 YY = -0.0425684607 ZZ = -0.1036015196 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0234982545 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.1461699804 YY = -0.0425684607 ZZ = -0.1036015196 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0234982545 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1415005962 YY = -0.0749832255 ZZ = 0.2164838218 + XY = -0.0000000000 XZ = 0.0467316501 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.1415005962 YY = -0.0749832255 ZZ = 0.2164838218 + XY = 0.0000000000 XZ = -0.0467316501 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6720966487 + 3 -14.6553345185 + 4 -14.6553345185 + 5 -14.6314527258 + 6 -14.6314527258 + 7 -22.2487067403 + 8 -22.2487067403 + 9 -22.2146357469 + 10 -22.2146357469 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99997795 + 1 S 1.99961200 + 1 S 2.02043095 + 1 S 0.31638011 + 1 S 0.01526788 + 1 S -0.05387954 + 1 P 1.99996927 + 1 P 1.99918128 + 1 P 0.82521055 + 1 P -1.07631118 + 1 P 0.27703251 + 1 P 1.99996808 + 1 P 1.99680510 + 1 P 0.01127055 + 1 P 0.59522249 + 1 P -0.14136877 + 1 P 1.99998961 + 1 P 1.99984774 + 1 P 0.16034457 + 1 P -0.13121446 + 1 P 0.05242721 + 1 D 0.23565178 + 1 D 0.03272338 + 1 D -0.03760560 + 1 D 1.69000105 + 1 D 0.01930897 + 1 D 0.02627921 + 1 D 1.79796462 + 1 D 0.00965941 + 1 D 0.01230252 + 1 D 0.73712501 + 1 D 0.02150042 + 1 D -0.00627520 + 1 D 1.53737578 + 1 D 0.01758528 + 1 D -0.02423935 + 1 D 0.99847567 + 1 D 0.01181355 + 1 D 0.01888481 + 1 F 0.00103749 + 1 F 0.00096028 + 1 F 0.00054352 + 1 F 0.00092538 + 1 F 0.00015548 + 1 F 0.00076386 + 1 F 0.00035856 + 1 F 0.00119506 + 1 F 0.00051282 + 1 F 0.00028945 + 3 S 2.00285699 + 4 S 2.00285699 + 3 S 1.67533102 + 4 S 1.67533102 + 3 S -0.12168022 + 4 S -0.12168022 + 3 P 0.62882787 + 4 P 0.62882787 + 3 P -0.07568729 + 4 P -0.07568729 + 3 P 1.02609398 + 4 P 1.02609398 + 3 P -0.19489811 + 4 P -0.19489811 + 3 P 0.85563728 + 4 P 0.85563728 + 3 P -0.12791381 + 4 P -0.12791381 + 3 D 0.00656538 + 4 D 0.00656538 + 3 D 0.04087971 + 4 D 0.04087971 + 3 D 0.01771625 + 4 D 0.01771625 + 3 D 0.03686998 + 4 D 0.03686998 + 3 D 0.03544242 + 4 D 0.03544242 + 3 D 0.02611086 + 4 D 0.02611086 + 5 S 2.00293656 + 6 S 2.00293656 + 5 S 1.69618598 + 6 S 1.69618598 + 5 S -0.07206427 + 6 S -0.07206427 + 5 P 1.21483591 + 6 P 1.21483591 + 5 P -0.22474959 + 6 P -0.22474959 + 5 P 0.64779749 + 6 P 0.64779749 + 5 P -0.09584791 + 6 P -0.09584791 + 5 P 0.63665308 + 6 P 0.63665308 + 5 P -0.08038705 + 6 P -0.08038705 + 5 D 0.02300833 + 6 D 0.02300833 + 5 D 0.05926114 + 6 D 0.05926114 + 5 D 0.05239051 + 6 D 0.05239051 + 5 D 0.00574549 + 6 D 0.00574549 + 5 D 0.00131676 + 6 D 0.00131676 + 5 D 0.00706883 + 6 D 0.00706883 + 7 S 2.00194354 + 8 S 2.00194354 + 7 S 1.84857025 + 8 S 1.84857025 + 7 S -0.08247163 + 8 S -0.08247163 + 7 P 1.48828936 + 8 P 1.48828936 + 7 P -0.01138127 + 8 P -0.01138127 + 7 P 1.52745355 + 8 P 1.52745355 + 7 P -0.10112486 + 8 P -0.10112486 + 7 P 1.53265944 + 8 P 1.53265944 + 7 P -0.05485696 + 8 P -0.05485696 + 7 D 0.00169217 + 8 D 0.00169217 + 7 D 0.00478065 + 8 D 0.00478065 + 7 D 0.00222595 + 8 D 0.00222595 + 7 D 0.00484218 + 8 D 0.00484218 + 7 D 0.00755109 + 8 D 0.00755109 + 7 D 0.00295042 + 8 D 0.00295042 + 9 S 2.00196615 + 10 S 2.00196615 + 9 S 1.85467678 + 10 S 1.85467678 + 9 S -0.08666491 + 10 S -0.08666491 + 9 P 1.53366717 + 10 P 1.53366717 + 9 P -0.15538865 + 10 P -0.15538865 + 9 P 1.52824298 + 10 P 1.52824298 + 9 P -0.02053862 + 10 P -0.02053862 + 9 P 1.47707625 + 10 P 1.47707625 + 9 P -0.02325651 + 10 P -0.02325651 + 9 D 0.00692348 + 10 D 0.00692348 + 9 D 0.00706047 + 10 D 0.00706047 + 9 D 0.00744949 + 10 D 0.00744949 + 9 D 0.00175632 + 10 D 0.00175632 + 9 D 0.00008773 + 10 D 0.00008773 + 9 D 0.00179586 + 10 D 0.00179586 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 25.97143713 + 3 5.83215230 + 4 5.83215230 + 5 5.87415127 + 6 5.87415127 + 7 8.17312389 + 8 8.17312389 + 9 8.13485398 + 10 8.13485398 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99998256 + 1 S 1.99968926 + 1 S 2.01653008 + 1 S 0.44672986 + 1 S 0.02985164 + 1 S -0.05009321 + 1 P 1.99998165 + 1 P 1.99565996 + 1 P 0.83888565 + 1 P -0.95205109 + 1 P 0.25162218 + 1 P 1.99997756 + 1 P 1.99537272 + 1 P 0.18432318 + 1 P 0.40261784 + 1 P -0.08915269 + 1 P 1.99999291 + 1 P 2.00085124 + 1 P 0.18340968 + 1 P -0.14700475 + 1 P 0.05623732 + 1 D 0.46320042 + 1 D 0.02267064 + 1 D -0.02797410 + 1 D 1.49182796 + 1 D 0.04186595 + 1 D 0.04861110 + 1 D 1.55338215 + 1 D 0.03537275 + 1 D 0.04970242 + 1 D 0.74135517 + 1 D 0.02336126 + 1 D 0.00748672 + 1 D 1.46899684 + 1 D 0.03060928 + 1 D -0.00870006 + 1 D 0.96124083 + 1 D 0.02140010 + 1 D 0.03075311 + 1 F 0.00182551 + 1 F 0.00283432 + 1 F 0.00267474 + 1 F 0.00305062 + 1 F 0.00341410 + 1 F 0.00303002 + 1 F 0.00151205 + 1 F 0.00348158 + 1 F 0.00311407 + 1 F 0.00150713 + 3 S 2.00341453 + 4 S 2.00341453 + 3 S 1.60113850 + 4 S 1.60113850 + 3 S -0.15456154 + 4 S -0.15456154 + 3 P 0.76288869 + 4 P 0.76288869 + 3 P -0.08936460 + 4 P -0.08936460 + 3 P 1.01873753 + 4 P 1.01873753 + 3 P -0.18574433 + 4 P -0.18574433 + 3 P 0.93759943 + 4 P 0.93759943 + 3 P -0.13096366 + 4 P -0.13096366 + 3 D 0.00872016 + 4 D 0.00872016 + 3 D 0.04080776 + 4 D 0.04080776 + 3 D 0.01947536 + 4 D 0.01947536 + 3 D 0.03502849 + 4 D 0.03502849 + 3 D 0.03590070 + 4 D 0.03590070 + 3 D 0.02494487 + 4 D 0.02494487 + 5 S 2.00345050 + 6 S 2.00345050 + 5 S 1.61812696 + 6 S 1.61812696 + 5 S -0.11216661 + 6 S -0.11216661 + 5 P 1.13539776 + 6 P 1.13539776 + 5 P -0.21015350 + 6 P -0.21015350 + 5 P 0.78594254 + 6 P 0.78594254 + 5 P -0.10797257 + 6 P -0.10797257 + 5 P 0.77458227 + 6 P 0.77458227 + 5 P -0.09774606 + 6 P -0.09774606 + 5 D 0.02495763 + 6 D 0.02495763 + 5 D 0.05670198 + 6 D 0.05670198 + 5 D 0.05071395 + 6 D 0.05071395 + 5 D 0.00798516 + 6 D 0.00798516 + 5 D 0.00482255 + 6 D 0.00482255 + 5 D 0.00929185 + 6 D 0.00929185 + 7 S 2.00209373 + 8 S 2.00209373 + 7 S 1.86345770 + 8 S 1.86345770 + 7 S -0.12030161 + 8 S -0.12030161 + 7 P 1.46764710 + 8 P 1.46764710 + 7 P -0.04231435 + 8 P -0.04231435 + 7 P 1.50339396 + 8 P 1.50339396 + 7 P -0.10291690 + 8 P -0.10291690 + 7 P 1.50438238 + 8 P 1.50438238 + 7 P -0.07086820 + 8 P -0.07086820 + 7 D 0.00401075 + 8 D 0.00401075 + 7 D 0.00814473 + 8 D 0.00814473 + 7 D 0.00577908 + 8 D 0.00577908 + 7 D 0.00705592 + 8 D 0.00705592 + 7 D 0.01066800 + 8 D 0.01066800 + 7 D 0.00532649 + 8 D 0.00532649 + 9 S 2.00211670 + 10 S 2.00211670 + 9 S 1.86891875 + 10 S 1.86891875 + 9 S -0.12368329 + 10 S -0.12368329 + 9 P 1.51857060 + 10 P 1.51857060 + 9 P -0.14513468 + 10 P -0.14513468 + 9 P 1.49590312 + 10 P 1.49590312 + 9 P -0.04772039 + 10 P -0.04772039 + 9 P 1.45239186 + 10 P 1.45239186 + 9 P -0.05316025 + 10 P -0.05316025 + 9 D 0.00882389 + 10 D 0.00882389 + 9 D 0.01041286 + 10 D 0.01041286 + 9 D 0.01059848 + 10 D 0.01059848 + 9 D 0.00407650 + 10 D 0.00407650 + 9 D 0.00376234 + 10 D 0.00376234 + 9 D 0.00409833 + 10 D 0.00409833 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.14502021 + 3 5.92802187 + 4 5.92802187 + 5 5.94393442 + 6 5.94393442 + 7 8.04555879 + 8 8.04555879 + 9 8.00997482 + 10 8.00997482 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.80/ 0.14 seconds. +--executable xprops finished with status 0 in 0.16 seconds (walltime). + The final electronic energy is -1714.953300710092890 a.u. + This computation required 531.47 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Fri 22 Aug 2025 02:50:00 PM PDT +Total of 532 seconds elapsed for this process. diff --git a/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.sh b/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.sh new file mode 100644 index 0000000..1dbfa01 --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C2v-S0/FeCO4-C2v-S0.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=FeCO4-C2v-S0.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=FeCO4-C2v-S0.out +#SBATCH --error=FeCO4-C2v-S0.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=FeCO4-C2v-S0.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make FeCO4-C2v-S020250822144428 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir FeCO4-C2v-S020250822144428 +if [ -e FeCO4-C2v-S020250822144428/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd FeCO4-C2v-S020250822144428 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > FeCO4-C2v-S0.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp FeCO4-C2v-S0.out $JOBPATH/FeCO4-C2v-S0.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf FeCO4-C2v-S020250822144428 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/VDZ/FeCO4-C2v-S0/GENBAS b/14433/Opt/VDZ/FeCO4-C2v-S0/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C2v-S0/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/Opt/VDZ/FeCO4-C2v-S0/ZMAT b/14433/Opt/VDZ/FeCO4-C2v-S0/ZMAT new file mode 100644 index 0000000..56dc91b --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C2v-S0/ZMAT @@ -0,0 +1,46 @@ +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.25 +RC1 = 1.796531369024685 +AC1 = 62.96703139425694 +RC2 = 1.844669135626477 +AC2 = 94.78154 +RO1 = 2.954078447724298 +AO1 = 60.109745 +RO2 = 2.998901502428020 +AO2 = 95.400635 +D90 = 90.0 +D180 = 180.0 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.err b/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.err new file mode 100644 index 0000000..69055f8 --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.err @@ -0,0 +1,3 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.out b/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.out new file mode 100644 index 0000000..1d3f72b --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.out @@ -0,0 +1,3044 @@ + --invoking executable-- +/opt/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 + + node026 + Wed 05 Mar 2025 08:11:07 AM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 9 unique internal coordinates. + Of these, 6 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7661879627 + rFeCE 1.8486138492 + aCAxC 91.9382356638 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9265733924 + d0 0.0000000000 + rFeOE 3.0057441988 + aCAxO 91.0404232632 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 578.548046005878746 a.u. + *ERROR* Parameters 11 and 3 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 5 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 8 are not equivalent [both called aCAxC]. + *WARNING* Parameter aCAxC[ 11] cannot have a nonzero derivative, + but is being optimized. Reconstruction of Z-matrix recommended. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 6 coordinates. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] + *The following 6 parameters are to be optimized: + rFeCA[ 1] rFeCE[ 2] aCAxC[ 3] rFeOA[10] rFeOE[13] aCAxO[14] + +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71052471 -0.00000000 0.00000000 + C 6 2.62708753 -0.00000000 0.00000000 + C 6 -0.82867812 1.74568797 -3.02362026 + C 6 -0.82867812 -3.49137594 -0.00000000 + C 6 -0.82867812 1.74568797 3.02362026 + O 8 4.81989865 -0.00000000 0.00000000 + O 8 -0.81366172 2.83954904 -4.91824321 + O 8 -0.81366172 -5.67909808 0.00000000 + O 8 -0.81366172 2.83954904 4.91824321 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76619 0.00000 + C [ 3] 1.84861 2.59955 0.00000 + C [ 4] 1.84861 2.59955 3.20006 0.00000 + C [ 5] 1.84861 2.59955 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51400 3.51400 3.51400 + O [ 7] 3.00574 3.51379 1.15772 4.24234 4.24234 + O [ 8] 3.00574 3.51379 4.24234 1.15772 4.24234 + O [ 9] 3.00574 3.51379 4.24234 4.24234 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23306 0.00000 + O [ 8] 4.23306 5.20524 0.00000 + O [ 9] 4.23306 5.20524 5.20524 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.41/ 1.52 seconds. +--executable xjoda finished with status 0 in 1.56 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710524706982202 -0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.627087526559316 -0.000000000000000 0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.828678120359226 -3.491375944698786 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.819898647407699 -0.000000000000000 0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.813661715265613 2.839549039187778 -4.918243206456620 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.813661715265613 -5.679098078375556 0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5480460059 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.82/ 0.07 SECONDS. + @TWOEL-I, 11919784 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782837 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647266 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34349887. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 52.58/ 16.24 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 53.47/ 16.32 seconds. +--executable xvmol finished with status 0 in 16.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 29 12 + Beta population by irrep: 29 12 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 578.548046005878973 0.0000000000D+00 + current occupation vector + 29 12 + 29 12 + 1 -1330.365657322421612 0.6677263421D+03 + current occupation vector + 29 12 + 29 12 + 2 -1503.525208606458364 0.6531348700D+03 + current occupation vector + 28 13 + 28 13 + 3 -1338.680040249877948 0.5107668365D+03 + current occupation vector + 28 13 + 28 13 + 4 -1490.895850250526109 0.5108395390D+03 + current occupation vector + 29 12 + 29 12 + 5 -1338.416617440082518 0.5169641272D+03 + current occupation vector + 28 13 + 28 13 + 6 -1491.144156106062837 0.5173310872D+03 + current occupation vector + 29 12 + 29 12 + 7 -1338.413533834261671 0.5168912937D+03 + current occupation vector + 28 13 + 28 13 + 8 -1491.156698335752935 0.5169027801D+03 + current occupation vector + 29 12 + 29 12 + 9 -1570.332915758219315 0.1902603640D+03 + current occupation vector + 28 13 + 28 13 + 10 -1607.551896084281452 0.1648127765D+03 + current 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13 + 22 -1713.222061908943033 0.6971080409D-01 + current occupation vector + 28 13 + 28 13 + 23 -1713.222954705905977 0.8874494925D-01 + current occupation vector + 28 13 + 28 13 + 24 -1713.223615156270625 0.6168981175D-01 + current occupation vector + 28 13 + 28 13 + 25 -1713.224071002246092 0.5323186365D-01 + current occupation vector + 28 13 + 28 13 + 26 -1713.224623490524664 0.7086962569D-01 + current occupation vector + 28 13 + 28 13 + 27 -1713.224815605251024 0.4286909061D-01 + current occupation vector + 28 13 + 28 13 + 28 -1713.224935961120991 0.2400495778D-01 + current occupation vector + 28 13 + 28 13 + 29 -1713.224996916665077 0.1733053829D-01 + current occupation vector + 28 13 + 28 13 + 30 -1713.225029772598191 0.1221632266D-01 + current occupation vector + 28 13 + 28 13 + 31 -1713.225058220429219 0.1824062724D-01 + current occupation vector + 28 13 + 28 13 + 32 -1713.225065342992366 0.9612240578D-02 + current occupation vector + 28 13 + 28 13 + 33 -1713.225066364656413 0.1901331580D-02 + current occupation vector + 28 13 + 28 13 + 34 -1713.225067035907614 0.1656283850D-02 + current occupation vector + 28 13 + 28 13 + 35 -1713.225067124451471 0.3305844769D-03 + current occupation vector + 28 13 + 28 13 + 36 -1713.225067747687717 0.1687060667D-02 + current occupation vector + 28 13 + 28 13 + 37 -1713.225068097758594 0.2027153822D-02 + current occupation vector + 28 13 + 28 13 + 38 -1713.225068287585600 0.1239672307D-02 + current occupation vector + 28 13 + 28 13 + 39 -1713.225068361871763 0.4112273572D-03 + current occupation vector + 28 13 + 28 13 + 40 -1713.225068454827579 0.6528194857D-03 + current occupation vector + 28 13 + 28 13 + 41 -1713.225068503411421 0.5838742556D-03 + current occupation vector + 28 13 + 28 13 + 42 -1713.225068522031506 0.5566404209D-03 + current occupation vector + 28 13 + 28 13 + 43 -1713.225068537343304 0.4586870904D-03 + current occupation vector + 28 13 + 28 13 + 44 -1713.225068550993910 0.8371521160D-03 + current occupation vector + 28 13 + 28 13 + 45 -1713.225068562967863 0.8776735949D-03 + current occupation vector + 28 13 + 28 13 + 46 -1713.225068566873688 0.4533287502D-03 + current occupation vector + 28 13 + 28 13 + 47 -1713.225068570619896 0.4228597668D-03 + current occupation vector + 28 13 + 28 13 + 48 -1713.225068573879526 0.4573692887D-03 + current occupation vector + 28 13 + 28 13 + 49 -1713.225068576510239 0.4355408095D-03 + current occupation vector + 28 13 + 28 13 + 50 -1713.225068578427909 0.3786969498D-03 + current occupation vector + 28 13 + 28 13 + 51 -1713.225068579100935 0.2124954409D-03 + current occupation vector + 28 13 + 28 13 + 52 -1713.225068579480194 0.9147045152D-04 + current occupation vector + 28 13 + 28 13 + 53 -1713.225068579730760 0.1366290922D-03 + current occupation vector + 28 13 + 28 13 + 54 -1713.225068579633898 0.9534016324D-04 + current occupation vector + 28 13 + 28 13 + 55 -1713.225068579739855 0.9951271765D-04 + current occupation vector + 28 13 + 28 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0.7012343159D-06 + current occupation vector + 28 13 + 28 13 + 68 -1713.225068579793970 0.5365277476D-06 + current occupation vector + 28 13 + 28 13 + 69 -1713.225068579788967 0.5024898719D-06 + current occupation vector + 28 13 + 28 13 + 70 -1713.225068579791696 0.2072401091D-06 + current occupation vector + 28 13 + 28 13 + 71 -1713.225068579818526 0.8456262224D-07 + current occupation vector + 28 13 + 28 13 + 72 -1713.225068579786694 0.1194065575D-06 + current occupation vector + 28 13 + 28 13 + 73 -1713.225068579775325 0.1025134058D-06 + current occupation vector + 28 13 + 28 13 + 74 -1713.225068579784420 0.1315452360D-06 + current occupation vector + 28 13 + 28 13 + 75 -1713.225068579794879 0.1646687973D-06 + current occupation vector + 28 13 + 28 13 + 76 -1713.225068579790786 0.1081384031D-06 + current occupation vector + 28 13 + 28 13 + 77 -1713.225068579787603 0.1298906360D-07 + current occupation vector + 28 13 + 28 13 + 78 -1713.225068579794424 0.4231924855D-07 + current occupation vector + 28 13 + 28 13 + 79 -1713.225068579788967 0.2255812027D-08 + current occupation vector + 28 13 + 28 13 + 80 -1713.225068579775325 0.5502073464D-08 + current occupation vector + 28 13 + 28 13 + 81 -1713.225068579773051 0.2809122268D-08 + current occupation vector + 28 13 + 28 13 + 82 -1713.225068579778053 0.4685445809D-08 + current occupation vector + 28 13 + 28 13 + 83 -1713.225068579791241 0.2888189243D-08 + current occupation vector + 28 13 + 28 13 + 84 -1713.225068579776689 0.2909408270D-09 + current occupation vector + 28 13 + 28 13 + 85 -1713.225068579773506 0.2488742989D-08 + current occupation vector + 28 13 + 28 13 + 86 -1713.225068579793515 0.1686035755D-08 + current occupation vector + 28 13 + 28 13 + 87 -1713.225068579797608 0.2612518202D-08 + current occupation vector + 28 13 + 28 13 + 88 -1713.225068579780782 0.4312942004D-08 + current occupation vector + 28 13 + 28 13 + 89 -1713.225068579809431 0.4305675816D-08 + current occupation vector + 28 13 + 28 13 + 90 -1713.225068579800791 0.4300281908D-08 + current occupation vector + 28 13 + 28 13 + 91 -1713.225068579800791 0.3800149972D-08 + current occupation vector + 28 13 + 28 13 + 92 -1713.225068579787148 0.1913740721D-08 + current occupation vector + 28 13 + 28 13 + 93 -1713.225068579784420 0.2805419896D-08 + current occupation vector + 28 13 + 28 13 + 94 -1713.225068579801246 0.1659124838D-08 + current occupation vector + 28 13 + 28 13 + 95 -1713.225068579794424 0.1294709673D-08 + current occupation vector + 28 13 + 28 13 + 96 -1713.225068579791696 0.2945808042D-09 + current occupation vector + 28 13 + 28 13 + 97 -1713.225068579794424 0.3147024863D-09 + current occupation vector + 28 13 + 28 13 + 98 -1713.225068579783965 0.1648881032D-09 + current occupation vector + 28 13 + 28 13 + 99 -1713.225068579806248 0.2119198150D-09 + current occupation vector + 28 13 + 28 13 + 100 -1713.225068579788513 0.2690137002D-09 + current occupation vector + 28 13 + 28 13 + 101 -1713.225068579788967 0.7234772781D-09 + current occupation vector + 28 13 + 28 13 + 102 -1713.225068579783056 0.4879585624D-09 + current occupation vector + 28 13 + 28 13 + 103 -1713.225068579787148 0.3179811969D-09 + current occupation vector + 28 13 + 28 13 + 104 -1713.225068579788513 0.2465863069D-09 + current occupation vector + 28 13 + 28 13 + 105 -1713.225068579789877 0.2311395519D-09 + current occupation vector + 28 13 + 28 13 + 106 -1713.225068579792605 0.1757567425D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000526 + E(SCF)= -1713.225068579794879 0.4683203825D-10 + + + Final occupancies: + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597663600 -7111.9608077566 A1 A' (1) + 2 2 -31.9276628142 -868.7958739031 A1 A' (1) + 3 3 -27.4138491493 -745.9687596725 A1 A' (1) + 4 98 -27.4039116197 -745.6983457422 E A'' (2) + 5 4 -27.4039116197 -745.6983457420 E A' (1) + 6 5 -20.6690467495 -562.4333556137 A1 A' (1) + 7 99 -20.6659742107 -562.3497475824 A'' (2) + 8 6 -20.6659742107 -562.3497475823 A' (1) + 9 7 -20.6659738259 -562.3497371121 A' (1) + 10 8 -11.3955544331 -310.0888007335 A1 A' (1) + 11 100 -11.3952960534 -310.0817698653 A'' (2) + 12 9 -11.3952960534 -310.0817698652 A' (1) + 13 10 -11.3952957727 -310.0817622263 A' (1) + 14 11 -4.1165397205 -112.0167406159 A1 A' (1) + 15 12 -2.7058921710 -73.6310693047 A1 A' (1) + 16 101 -2.6939898420 -73.3071904666 E A'' (2) + 17 13 -2.6939898420 -73.3071904665 E A' (1) + 18 14 -1.5060417166 -40.9814785664 A1 A' (1) + 19 102 -1.5035048867 -40.9124479148 A'' (2) + 20 15 -1.5035048867 -40.9124479147 A' (1) + 21 16 -1.5035008056 -40.9123368633 A' (1) + 22 17 -0.8384295586 -22.8148281739 A1 A' (1) + 23 103 -0.8064295971 -21.9440649506 E A'' (2) + 24 18 -0.8064295971 -21.9440649505 E A' (1) + 25 19 -0.8028656459 -21.8470849093 A1 A' (1) + 26 20 -0.7028916705 -19.1266547357 A1 A' (1) + 27 104 -0.6548876912 -17.8204000500 E A'' (2) + 28 21 -0.6548876912 -17.8204000500 E A' (1) + 29 22 -0.6411149232 -17.4456239791 E A' (1) + 30 105 -0.6411149232 -17.4456239790 E A'' (2) + 31 23 -0.6359589883 -17.3053238586 A1 A' (1) + 32 106 -0.6316389845 -17.1877705769 A2 A'' (2) + 33 107 -0.6298277116 -17.1384833372 E A'' (2) + 34 24 -0.6298277116 -17.1384833371 E A' (1) + 35 108 -0.6159550086 -16.7609878963 E A'' (2) + 36 25 -0.6159550086 -16.7609878963 E A' (1) + 37 26 -0.5996427694 -16.3171093015 A1 A' (1) + 38 109 -0.4907662952 -13.3544298177 E A'' (2) + 39 27 -0.4907662952 -13.3544298173 E A' (1) + 40 28 -0.3328440311 -9.0571465426 E A' (1) + 41 110 -0.3328440311 -9.0571465422 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242149807 0.6589231231 A1 A' (1) + 43 30 0.0879952130 2.3944714773 A1 A' (1) + 44 111 0.1085512648 2.9538300844 E A'' (2) + 45 31 0.1085512648 2.9538300845 E A' (1) + 46 32 0.1143487259 3.1115870230 E A' (1) + 47 112 0.1143487259 3.1115870230 E A'' (2) + 48 33 0.1323910923 3.6025447710 A1 A' (1) + 49 113 0.1376756512 3.7463449286 A2 A'' (2) + 50 34 0.1542538898 4.1974617365 E A' (1) + 51 114 0.1542538898 4.1974617367 E A'' (2) + 52 115 0.1930040864 5.2519081925 E A'' (2) + 53 35 0.1930040864 5.2519081925 E A' (1) + 54 36 0.2549021871 6.9362411426 A1 A' (1) + 55 37 0.3018176977 8.2128770887 A1 A' (1) + 56 38 0.3648893035 9.9291427375 E A' (1) + 57 116 0.3648893036 9.9291427375 E A'' (2) + 58 39 0.3913899775 10.6502627363 E A' (1) + 59 117 0.3913899775 10.6502627363 E A'' (2) + 60 40 0.3951442596 10.7524219467 A1 A' (1) + 61 41 0.5186540923 14.1132953574 A1 A' (1) + 62 42 0.5369003925 14.6098024282 A1 A' (1) + 63 43 0.5380602081 14.6413626145 E A' (1) + 64 118 0.5380602081 14.6413626147 E A'' (2) + 65 119 0.6500331369 17.6883009111 E A'' (2) + 66 44 0.6500331369 17.6883009112 E A' (1) + 67 45 0.6746510079 18.3581872367 A1 A' (1) + 68 120 0.7209974752 19.6193387290 E A'' (2) + 69 46 0.7209974752 19.6193387291 E A' (1) + 70 121 0.7719252794 21.0051547334 A2 A'' (2) + 71 47 0.7802858026 21.2326561363 A1 A' (1) + 72 122 0.7959751343 21.6595845574 E A'' (2) + 73 48 0.7959751343 21.6595845575 E A' (1) + 74 49 0.8286920136 22.5498561035 A1 A' (1) + 75 50 0.8688201334 23.6417977546 E A' (1) + 76 123 0.8688201334 23.6417977546 E A'' (2) + 77 51 0.9102736834 24.7698061970 A1 A' (1) + 78 124 0.9234588552 25.1285929618 E A'' (2) + 79 52 0.9234588552 25.1285929620 E A' (1) + 80 53 0.9917107629 26.9858217900 A1 A' (1) + 81 125 1.0194719876 27.7412431213 E A'' (2) + 82 54 1.0194719876 27.7412431214 E A' (1) + 83 55 1.0199569183 27.7544387541 A1 A' (1) + 84 56 1.1774096069 32.0389442328 A1 A' (1) + 85 57 1.2289072343 33.4402659158 E A' (1) + 86 126 1.2289072343 33.4402659159 E A'' (2) + 87 127 1.2448912467 33.8752130045 E A'' (2) + 88 58 1.2448912467 33.8752130046 E A' (1) + 89 128 1.2815165579 34.8718383910 E A'' (2) + 90 59 1.2815165579 34.8718383910 E A' (1) + 91 129 1.2881522036 35.0524034906 A2 A'' (2) + 92 60 1.2902306847 35.1089618370 A1 A' (1) + 93 130 1.2974224657 35.3046601473 E A'' (2) + 94 61 1.2974224658 35.3046601473 E A' (1) + 95 131 1.3182923670 35.8725590330 A2 A'' (2) + 96 62 1.3281974977 36.1420913404 A1 A' (1) + 97 132 1.3538909464 36.8412456240 E A'' (2) + 98 63 1.3538909464 36.8412456241 E A' (1) + 99 64 1.4076015331 38.3027849919 E A' (1) + 100 133 1.4076015331 38.3027849919 E A'' (2) + 101 65 1.4346032013 39.0375377373 E A' (1) + 102 134 1.4346032013 39.0375377373 E A'' (2) + 103 135 1.4458817574 39.3444428509 A2 A'' (2) + 104 136 1.4810961624 40.3026755266 E A'' (2) + 105 66 1.4810961624 40.3026755267 E A' (1) + 106 67 1.5455833635 42.0574614798 A1 A' (1) + 107 137 1.5648713622 42.5823146083 E A'' (2) + 108 68 1.5648713622 42.5823146089 E A' (1) + 109 69 1.5749843058 42.8575017954 A1 A' (1) + 110 138 1.6897234076 45.9797114831 E A'' (2) + 111 70 1.6897234076 45.9797114832 E A' (1) + 112 71 1.7084438444 46.4891204683 A1 A' (1) + 113 139 1.7867042448 48.6186942278 E A'' (2) + 114 72 1.7867042448 48.6186942280 E A' (1) + 115 73 1.8070467919 49.1722430773 A1 A' (1) + 116 74 2.1029092496 57.2230698474 A1 A' (1) + 117 140 2.1071026672 57.3371785409 E A'' (2) + 118 75 2.1071026672 57.3371785410 E A' (1) + 119 76 2.1229076798 57.7672547975 A1 A' (1) + 120 141 2.1865206824 59.4982526005 E A'' (2) + 121 77 2.1865206824 59.4982526006 E A' (1) + 122 78 2.3136824008 62.9584988732 A1 A' (1) + 123 142 2.3977910915 65.2472127027 E A'' (2) + 124 79 2.3977910915 65.2472127029 E A' (1) + 125 80 2.8464991227 77.4571789767 A1 A' (1) + 126 143 2.9346618410 79.8562085056 A2 A'' (2) + 127 144 2.9358962499 79.8897984780 E A'' (2) + 128 81 2.9358962499 79.8897984780 E A' (1) + 129 145 2.9384940084 79.9604870823 E A'' (2) + 130 82 2.9384940084 79.9604870824 E A' (1) + 131 83 2.9392189476 79.9802136809 E A' (1) + 132 146 2.9392189476 79.9802136810 E A'' (2) + 133 84 2.9525772488 80.3437115348 A1 A' (1) + 134 85 3.0600308861 83.2676736568 A1 A' (1) + 135 147 3.0640339984 83.3766038823 E A'' (2) + 136 86 3.0640339984 83.3766038824 E A' (1) + 137 148 3.2318615100 87.9434226447 A2 A'' (2) + 138 149 3.2951247556 89.6649030757 E A'' (2) + 139 87 3.2951247556 89.6649030758 E A' (1) + 140 88 3.4800546152 94.6971003864 E A' (1) + 141 150 3.4800546152 94.6971003864 E A'' (2) + 142 89 3.4842970775 94.8125436554 A1 A' (1) + 143 90 3.5601213047 96.8758257719 E A' (1) + 144 151 3.5601213047 96.8758257719 E A'' (2) + 145 152 3.7350234291 101.6351545373 E A'' (2) + 146 91 3.7350234291 101.6351545374 E A' (1) + 147 92 3.8271120333 104.1410128530 A1 A' (1) + 148 153 3.8456213298 104.6446764156 E A'' (2) + 149 93 3.8456213298 104.6446764157 E A' (1) + 150 94 3.8470086238 104.6824266062 A1 A' (1) + 151 154 3.9331311691 107.0259402052 A2 A'' (2) + 152 155 4.1592201912 113.1781352671 E A'' (2) + 153 95 4.1592201912 113.1781352671 E A' (1) + 154 96 4.2898389339 116.7324519548 A1 A' (1) + 155 97 4.4940755403 122.2900125565 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 339.30/ 29.49 seconds. +--executable xvscf finished with status 0 in 29.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919784 AO integrals were read. + 7477536 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647266 AO integrals were read. + 5301416 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782837 AO integrals were read. + 10289856 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5060417 1 70 2.1029092 1 + 2 -1.5035049 1 71 2.1071027 1 + 3 -1.5035008 1 72 2.1229077 1 + 4 -0.8384296 1 73 2.1865207 1 + 5 -0.8064296 1 74 2.3136824 1 + 6 -0.8028656 1 75 2.3977911 1 + 7 -0.7028917 1 76 2.8464991 1 + 8 -0.6548877 1 77 2.9358962 1 + 9 -0.6411149 1 78 2.9384940 1 + 10 -0.6359590 1 79 2.9392189 1 + 11 -0.6298277 1 80 2.9525772 1 + 12 -0.6159550 1 81 3.0600309 1 + 13 -0.5996428 1 82 3.0640340 1 + 14 -0.4907663 1 83 3.2951248 1 + 15 -0.3328440 1 84 3.4800546 1 + 16 -1.5035049 2 85 3.4842971 1 + 17 -0.8064296 2 86 3.5601213 1 + 18 -0.6548877 2 87 3.7350234 1 + 19 -0.6411149 2 88 3.8271120 1 + 20 -0.6316390 2 89 3.8456213 1 + 21 -0.6298277 2 90 3.8470086 1 + 22 -0.6159550 2 91 4.1592202 1 + 23 -0.4907663 2 92 4.2898389 1 + 24 -0.3328440 2 93 4.4940755 1 + 25 0.0242150 1 94 0.1085513 2 + 26 0.0879952 1 95 0.1143487 2 + 27 0.1085513 1 96 0.1376757 2 + 28 0.1143487 1 97 0.1542539 2 + 29 0.1323911 1 98 0.1930041 2 + 30 0.1542539 1 99 0.3648893 2 + 31 0.1930041 1 100 0.3913900 2 + 32 0.2549022 1 101 0.5380602 2 + 33 0.3018177 1 102 0.6500331 2 + 34 0.3648893 1 103 0.7209975 2 + 35 0.3913900 1 104 0.7719253 2 + 36 0.3951443 1 105 0.7959751 2 + 37 0.5186541 1 106 0.8688201 2 + 38 0.5369004 1 107 0.9234589 2 + 39 0.5380602 1 108 1.0194720 2 + 40 0.6500331 1 109 1.2289072 2 + 41 0.6746510 1 110 1.2448912 2 + 42 0.7209975 1 111 1.2815166 2 + 43 0.7802858 1 112 1.2881522 2 + 44 0.7959751 1 113 1.2974225 2 + 45 0.8286920 1 114 1.3182924 2 + 46 0.8688201 1 115 1.3538909 2 + 47 0.9102737 1 116 1.4076015 2 + 48 0.9234589 1 117 1.4346032 2 + 49 0.9917108 1 118 1.4458818 2 + 50 1.0194720 1 119 1.4810962 2 + 51 1.0199569 1 120 1.5648714 2 + 52 1.1774096 1 121 1.6897234 2 + 53 1.2289072 1 122 1.7867042 2 + 54 1.2448912 1 123 2.1071027 2 + 55 1.2815166 1 124 2.1865207 2 + 56 1.2902307 1 125 2.3977911 2 + 57 1.2974225 1 126 2.9346618 2 + 58 1.3281975 1 127 2.9358962 2 + 59 1.3538909 1 128 2.9384940 2 + 60 1.4076015 1 129 2.9392189 2 + 61 1.4346032 1 130 3.0640340 2 + 62 1.4810962 1 131 3.2318615 2 + 63 1.5455834 1 132 3.2951248 2 + 64 1.5648714 1 133 3.4800546 2 + 65 1.5749843 1 134 3.5601213 2 + 66 1.6897234 1 135 3.7350234 2 + 67 1.7084438 1 136 3.8456213 2 + 68 1.7867042 1 137 3.9331312 2 + 69 1.8070468 1 138 4.1592202 2 +------------------------------------------------------------------------ + -1.5060417165840911 -1.5035048866602159 -1.5035008055948986 -0.83842955863498336 -0.80642959705331141 -0.80286564590028475 -0.70289167053754231 -0.65488769122871726 -0.64111492321744201 -0.63595898834637121 -0.62982771163009021 -0.61595500860467955 -0.59964276941325112 -0.49076629515584674 -0.33284403109688360 -1.5035048866646101 -0.80642959705730188 -0.65488769123027701 -0.64111492321414554 -0.63163898447253586 -0.62982771163481999 -0.61595500860598185 -0.49076629517284470 -0.33284403108146149 2.4214980671534582E-002 8.7995212961549690E-002 0.10855126477940102 0.11434872594610995 0.13239109228824475 0.15425388980726984 0.19300408639042410 0.25490218709852103 0.30181769768662781 0.36488930354994931 0.39138997748655607 0.39514425961519922 0.51865409229616644 0.53690039250823784 0.53806020808635169 0.65003313691092157 0.67465100788357635 0.72099747523651947 0.78028580260560776 0.79597513434380684 0.82869201363403455 0.86882013336196873 0.91027368336555370 0.92345885516334658 0.99171076285594895 1.0194719876443903 1.0199569182529340 1.1774096069225652 1.2289072343088372 1.2448912466758220 1.2815165579197252 1.2902306847424834 1.2974224657513131 1.3281974976849795 1.3538909463935009 1.4076015331111229 1.4346032012950591 1.4810961623761605 1.5455833634628171 1.5648713622163559 1.5749843058468156 1.6897234075655978 1.7084438444342196 1.7867042448138812 1.8070467919431259 2.1029092496411717 2.1071026672247752 2.1229076797870858 2.1865206823927834 2.3136824007689119 2.3977910914640921 2.8464991227427250 2.9358962498770826 2.9384940084431950 2.9392189476436403 2.9525772487832662 3.0600308860728664 3.0640339984468210 3.2951247556115155 3.4800546151737177 3.4842970775024633 3.5601213046697882 3.7350234291051638 3.8271120333047972 3.8456213297735244 3.8470086238327243 4.1592201911770577 4.2898389339058669 4.4940755403317958 0.10855126477758864 0.11434872594713551 0.13767565116049263 0.15425388981529192 0.19300408638945513 0.36488930355296273 0.39138997748673798 0.53806020809230104 0.65003313690751008 0.72099747523390978 0.77192527938105904 0.79597513434101941 0.86882013336427866 0.92345885515762249 1.0194719876409282 1.2289072343118126 1.2448912466731945 1.2815165579187275 1.2881522036325439 1.2974224657488718 1.3182923670481834 1.3538909463891582 1.4076015331123881 1.4346032012963315 1.4458817573717722 1.4810961623747629 1.5648713621925601 1.6897234075614853 1.7867042448067829 2.1071026672202828 2.1865206823881165 2.3977910914545397 2.9346618410275354 2.9358962498753765 2.9384940084419737 2.9392189476465891 3.0640339984446467 3.2318615100125965 3.2951247556096717 3.4800546151740543 3.5601213046715809 3.7350234291039333 3.8456213297703825 3.9331311691135924 4.1592201911743647 + @CHECKOUT-I, Total execution time (CPU/WALL): 118.99/ 19.76 seconds. +--executable xvtran finished with status 0 in 19.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774956 + PPPH 8992028 + PPHH 1877967 + PHPH 988422 + PHHH 412560 + HHHH 22875 + + TOTAL 23068808 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225068579795 a.u. + E2(AA) = -0.273593865672 a.u. + E2(AB) = -1.215228069167 a.u. + E2(TOT) = -1.762415800512 a.u. + Total MP2 energy = -1714.987484380306 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07796 [ 15 15 30 30]-0.07796 [ 24 15 97 30]-0.05469 +[ 15 24 30 97]-0.05469 [ 23 15 94 30] 0.04229 [ 15 23 30 94] 0.04229 +[ 24 14 97 27] 0.04229 [ 14 24 27 97] 0.04229 [ 24 24 95 97]-0.04215 +[ 24 24 97 95]-0.04215 [ 15 15 30 28]-0.04215 [ 15 15 28 30]-0.04215 +[ 24 23 97 94] 0.03909 [ 23 24 94 97] 0.03909 [ 15 14 30 27] 0.03909 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865821010. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 6.51/ 2.49 seconds. +--executable xintprc finished with status 0 in 2.53 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762415800512 a.u. + The total correlation energy is -1.417219488000 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98219711E-01. + Largest element of DIIS residual : 0.98219711E-01. + The total correlation energy is -1.726350986336 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85618694E-01. + Largest element of DIIS residual : 0.20234768E-01. + The total correlation energy is -1.600158514328 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36812818E-01. + Largest element of DIIS residual : 0.17645044E-01. + The total correlation energy is -1.604461074485 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10811160E-01. + Largest element of DIIS residual : 0.75157079E-02. + The total correlation energy is -1.623678244947 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38522439E-02. + Largest element of DIIS residual : 0.35726772E-02. + The total correlation energy is -1.624825727233 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36425606E-02. + Largest element of DIIS residual : 0.25801611E-02. + The total correlation energy is -1.625823671343 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13185208E-02. + Largest element of DIIS residual : 0.86076473E-03. + The total correlation energy is -1.627696427808 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79896695E-03. + Largest element of DIIS residual : -0.39894558E-03. + The total correlation energy is -1.627191381817 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27807505E-03. + Largest element of DIIS residual : -0.17322040E-03. + The total correlation energy is -1.627115617535 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18440592E-03. + Largest element of DIIS residual : 0.11305825E-03. + The total correlation energy is -1.627289912843 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81215522E-04. + Largest element of DIIS residual : 0.77026272E-04. + The total correlation energy is -1.627184988880 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51723903E-04. + Largest element of DIIS residual : 0.32781153E-04. + The total correlation energy is -1.627232390357 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27672211E-04. + Largest element of DIIS residual : -0.21753452E-04. + The total correlation energy is -1.627248458010 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12560964E-04. + Largest element of DIIS residual : 0.11864239E-04. + The total correlation energy is -1.627235726067 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13443792E-04. + Largest element of DIIS residual : -0.72437608E-05. + The total correlation energy is -1.627236466011 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79377137E-05. + Largest element of DIIS residual : 0.45019725E-05. + The total correlation energy is -1.627241979256 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44427238E-05. + Largest element of DIIS residual : 0.35789076E-05. + The total correlation energy is -1.627235512007 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22729140E-05. + Largest element of DIIS residual : -0.19867613E-05. + The total correlation energy is -1.627238257252 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19915078E-05. + Largest element of DIIS residual : -0.17473770E-05. + The total correlation energy is -1.627237582446 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94936758E-06. + Largest element of DIIS residual : -0.91211885E-06. + The total correlation energy is -1.627236760813 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95214910E-06. + Largest element of DIIS residual : -0.59612900E-06. + The total correlation energy is -1.627236525071 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37278840E-06. + Largest element of DIIS residual : -0.32313316E-06. + The total correlation energy is -1.627236718690 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21771786E-06. + Largest element of DIIS residual : -0.14175490E-06. + The total correlation energy is -1.627236280462 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92448394E-07. + Largest element of DIIS residual : 0.15232411E-06. + The total correlation energy is -1.627236477036 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17207970E-06. + Largest element of DIIS residual : -0.76262210E-07. + The total correlation energy is -1.627236373201 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51620284E-07. + Largest element of DIIS residual : 0.64252189E-07. + The total correlation energy is -1.627236340210 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67910070E-07. + Largest element of DIIS residual : -0.34820102E-07. + The total correlation energy is -1.627236348600 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29542505E-07. + Largest element of DIIS residual : 0.29591645E-07. + The total correlation energy is -1.627236373611 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19832886E-07. + Largest element of DIIS residual : 0.17171121E-07. + The total correlation energy is -1.627236355068 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16511024E-07. + Largest element of DIIS residual : 0.18249057E-07. + The total correlation energy is -1.627236374891 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.78893765E-08. + Largest element of DIIS residual : 0.71721832E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627236370540 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11073 [ 14 27 ] 0.11073 [ 13 33 ] 0.08136 +[ 13 25 ] 0.07031 [ 14 28 ]-0.06763 [ 23 95 ]-0.06763 +[ 13 32 ]-0.06686 [ 10 32 ] 0.05086 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04765 [ 8 27 ]-0.04765 [ 13 36 ] 0.04579 +[ 8 28 ] 0.04572 [ 18 95 ] 0.04572 [ 10 33 ]-0.04388 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3073861094. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05829 [ 15 15 30 30]-0.05829 [ 23 23 94 94]-0.03331 +[ 14 14 27 27]-0.03331 [ 24 24 97 95]-0.02975 [ 24 24 95 97]-0.02975 +[ 15 15 30 28]-0.02975 [ 15 15 28 30]-0.02975 [ 23 15 94 30] 0.02886 +[ 15 23 30 94] 0.02886 [ 24 14 97 27] 0.02886 [ 14 24 27 97] 0.02886 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02839 [ 15 24 30 97]-0.02839 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805776101. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762415800512 -1714.987484380306 DIIS + 1 -1.417219488000 -1714.642288067795 DIIS + 2 -1.726350986336 -1714.951419566131 DIIS + 3 -1.600158514328 -1714.825227094123 DIIS + 4 -1.604461074485 -1714.829529654280 DIIS + 5 -1.623678244947 -1714.848746824742 DIIS + 6 -1.624825727233 -1714.849894307027 DIIS + 7 -1.625823671343 -1714.850892251138 DIIS + 8 -1.627696427808 -1714.852765007603 DIIS + 9 -1.627191381817 -1714.852259961612 DIIS + 10 -1.627115617535 -1714.852184197330 DIIS + 11 -1.627289912843 -1714.852358492638 DIIS + 12 -1.627184988880 -1714.852253568675 DIIS + 13 -1.627232390357 -1714.852300970152 DIIS + 14 -1.627248458010 -1714.852317037805 DIIS + 15 -1.627235726067 -1714.852304305862 DIIS + 16 -1.627236466011 -1714.852305045806 DIIS + 17 -1.627241979256 -1714.852310559051 DIIS + 18 -1.627235512007 -1714.852304091802 DIIS + 19 -1.627238257252 -1714.852306837047 DIIS + 20 -1.627237582446 -1714.852306162241 DIIS + 21 -1.627236760813 -1714.852305340608 DIIS + 22 -1.627236525071 -1714.852305104866 DIIS + 23 -1.627236718690 -1714.852305298485 DIIS + 24 -1.627236280462 -1714.852304860257 DIIS + 25 -1.627236477036 -1714.852305056831 DIIS + 26 -1.627236373201 -1714.852304952996 DIIS + 27 -1.627236340210 -1714.852304920005 DIIS + 28 -1.627236348600 -1714.852304928394 DIIS + 29 -1.627236373611 -1714.852304953406 DIIS + 30 -1.627236355068 -1714.852304934863 DIIS + 31 -1.627236370540 -1714.852304950335 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852304950335 + E(CCSD + T(CCSD)) = -1714.982813075415 + E(CCSD(T)) = -1714.949093725387 + @CHECKOUT-I, Total execution time (CPU/WALL): 26141.68/ 836.88 seconds. +--executable xvcc finished with status 0 in 836.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.62722590E-01. + Largest element of DIIS residual : -0.62722590E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.57692446E-01. + Largest element of DIIS residual : -0.73848702E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71314141E-02. + Largest element of DIIS residual : 0.24022522E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17206231E-02. + Largest element of DIIS residual : -0.18021278E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71006036E-03. + Largest element of DIIS residual : 0.58527645E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47058577E-03. + Largest element of DIIS residual : -0.43625876E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20165757E-03. + Largest element of DIIS residual : -0.15489715E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89658435E-04. + Largest element of DIIS residual : 0.80413907E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51497590E-04. + Largest element of DIIS residual : -0.49864169E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27045694E-04. + Largest element of DIIS residual : 0.26813236E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19171761E-04. + Largest element of DIIS residual : -0.14691596E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76047795E-05. + Largest element of DIIS residual : -0.43399624E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59338981E-05. + Largest element of DIIS residual : -0.45002225E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30047740E-05. + Largest element of DIIS residual : -0.37366658E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18297885E-05. + Largest element of DIIS residual : -0.14261887E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13994907E-05. + Largest element of DIIS residual : -0.94917061E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54275141E-06. + Largest element of DIIS residual : -0.37500151E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33662980E-06. + Largest element of DIIS residual : -0.30366934E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20795066E-06. + Largest element of DIIS residual : -0.15050213E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18913497E-06. + Largest element of DIIS residual : 0.15092544E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.52761985E-07. + Largest element of DIIS residual : -0.46624925E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31886049E-07. + Largest element of DIIS residual : 0.17435371E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16725153E-07. + Largest element of DIIS residual : -0.14632038E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88070818E-08. + Largest element of DIIS residual : -0.86361510E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1861.14/ 65.66 seconds. +--executable xlambda finished with status 0 in 65.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225068579794424 0.0000000000D+00 + + + calling reload -8843835417502 -8843835417657 -8843835387013 -8843835362988 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000526 + E(SCF)= -1713.225068579794424 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597663600 -7111.9608077566 A1 A' (1) + 2 2 -31.9276628142 -868.7958739031 A1 A' (1) + 3 3 -27.4138491493 -745.9687596725 A1 A' (1) + 4 98 -27.4039116197 -745.6983457422 E A'' (2) + 5 4 -27.4039116197 -745.6983457420 E A' (1) + 6 5 -20.6690467495 -562.4333556137 A1 A' (1) + 7 99 -20.6659742107 -562.3497475824 A'' (2) + 8 6 -20.6659742107 -562.3497475823 A' (1) + 9 7 -20.6659738259 -562.3497371121 A' (1) + 10 8 -11.3955544331 -310.0888007335 A1 A' (1) + 11 100 -11.3952960534 -310.0817698653 A'' (2) + 12 9 -11.3952960534 -310.0817698652 A' (1) + 13 10 -11.3952957727 -310.0817622263 A' (1) + 14 11 -4.1165397205 -112.0167406159 A1 A' (1) + 15 12 -2.7058921710 -73.6310693047 A1 A' (1) + 16 101 -2.6939898420 -73.3071904666 E A'' (2) + 17 13 -2.6939898420 -73.3071904665 E A' (1) + 18 14 -1.5060417166 -40.9814785664 A1 A' (1) + 19 102 -1.5035048867 -40.9124479148 A'' (2) + 20 15 -1.5035048867 -40.9124479147 A' (1) + 21 16 -1.5035008056 -40.9123368633 A' (1) + 22 17 -0.8384295586 -22.8148281739 A1 A' (1) + 23 103 -0.8064295971 -21.9440649506 E A'' (2) + 24 18 -0.8064295971 -21.9440649505 E A' (1) + 25 19 -0.8028656459 -21.8470849093 A1 A' (1) + 26 20 -0.7028916705 -19.1266547357 A1 A' (1) + 27 104 -0.6548876912 -17.8204000500 E A'' (2) + 28 21 -0.6548876912 -17.8204000500 E A' (1) + 29 22 -0.6411149232 -17.4456239791 E A' (1) + 30 105 -0.6411149232 -17.4456239790 E A'' (2) + 31 23 -0.6359589883 -17.3053238586 A1 A' (1) + 32 106 -0.6316389845 -17.1877705769 A2 A'' (2) + 33 107 -0.6298277116 -17.1384833372 E A'' (2) + 34 24 -0.6298277116 -17.1384833371 E A' (1) + 35 108 -0.6159550086 -16.7609878963 E A'' (2) + 36 25 -0.6159550086 -16.7609878963 E A' (1) + 37 26 -0.5996427694 -16.3171093015 A1 A' (1) + 38 109 -0.4907662952 -13.3544298177 E A'' (2) + 39 27 -0.4907662952 -13.3544298173 E A' (1) + 40 28 -0.3328440311 -9.0571465426 E A' (1) + 41 110 -0.3328440311 -9.0571465422 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242149807 0.6589231231 A1 A' (1) + 43 30 0.0879952130 2.3944714773 A1 A' (1) + 44 111 0.1085512648 2.9538300844 E A'' (2) + 45 31 0.1085512648 2.9538300845 E A' (1) + 46 32 0.1143487259 3.1115870230 E A' (1) + 47 112 0.1143487259 3.1115870230 E A'' (2) + 48 33 0.1323910923 3.6025447710 A1 A' (1) + 49 113 0.1376756512 3.7463449286 A2 A'' (2) + 50 34 0.1542538898 4.1974617365 E A' (1) + 51 114 0.1542538898 4.1974617367 E A'' (2) + 52 115 0.1930040864 5.2519081925 E A'' (2) + 53 35 0.1930040864 5.2519081925 E A' (1) + 54 36 0.2549021871 6.9362411426 A1 A' (1) + 55 37 0.3018176977 8.2128770887 A1 A' (1) + 56 38 0.3648893035 9.9291427375 E A' (1) + 57 116 0.3648893036 9.9291427375 E A'' (2) + 58 39 0.3913899775 10.6502627363 E A' (1) + 59 117 0.3913899775 10.6502627363 E A'' (2) + 60 40 0.3951442596 10.7524219467 A1 A' (1) + 61 41 0.5186540923 14.1132953574 A1 A' (1) + 62 42 0.5369003925 14.6098024282 A1 A' (1) + 63 43 0.5380602081 14.6413626145 E A' (1) + 64 118 0.5380602081 14.6413626147 E A'' (2) + 65 119 0.6500331369 17.6883009111 E A'' (2) + 66 44 0.6500331369 17.6883009112 E A' (1) + 67 45 0.6746510079 18.3581872367 A1 A' (1) + 68 120 0.7209974752 19.6193387290 E A'' (2) + 69 46 0.7209974752 19.6193387291 E A' (1) + 70 121 0.7719252794 21.0051547334 A2 A'' (2) + 71 47 0.7802858026 21.2326561363 A1 A' (1) + 72 122 0.7959751343 21.6595845574 E A'' (2) + 73 48 0.7959751343 21.6595845575 E A' (1) + 74 49 0.8286920136 22.5498561035 A1 A' (1) + 75 50 0.8688201334 23.6417977546 E A' (1) + 76 123 0.8688201334 23.6417977546 E A'' (2) + 77 51 0.9102736834 24.7698061970 A1 A' (1) + 78 124 0.9234588552 25.1285929618 E A'' (2) + 79 52 0.9234588552 25.1285929620 E A' (1) + 80 53 0.9917107629 26.9858217900 A1 A' (1) + 81 125 1.0194719876 27.7412431213 E A'' (2) + 82 54 1.0194719876 27.7412431214 E A' (1) + 83 55 1.0199569183 27.7544387541 A1 A' (1) + 84 56 1.1774096069 32.0389442328 A1 A' (1) + 85 57 1.2289072343 33.4402659158 E A' (1) + 86 126 1.2289072343 33.4402659159 E A'' (2) + 87 127 1.2448912467 33.8752130045 E A'' (2) + 88 58 1.2448912467 33.8752130046 E A' (1) + 89 128 1.2815165579 34.8718383910 E A'' (2) + 90 59 1.2815165579 34.8718383910 E A' (1) + 91 129 1.2881522036 35.0524034906 A2 A'' (2) + 92 60 1.2902306847 35.1089618370 A1 A' (1) + 93 130 1.2974224657 35.3046601473 E A'' (2) + 94 61 1.2974224658 35.3046601473 E A' (1) + 95 131 1.3182923670 35.8725590330 A2 A'' (2) + 96 62 1.3281974977 36.1420913404 A1 A' (1) + 97 132 1.3538909464 36.8412456240 E A'' (2) + 98 63 1.3538909464 36.8412456241 E A' (1) + 99 64 1.4076015331 38.3027849919 E A' (1) + 100 133 1.4076015331 38.3027849919 E A'' (2) + 101 65 1.4346032013 39.0375377373 E A' (1) + 102 134 1.4346032013 39.0375377373 E A'' (2) + 103 135 1.4458817574 39.3444428509 A2 A'' (2) + 104 136 1.4810961624 40.3026755266 E A'' (2) + 105 66 1.4810961624 40.3026755267 E A' (1) + 106 67 1.5455833635 42.0574614798 A1 A' (1) + 107 137 1.5648713622 42.5823146083 E A'' (2) + 108 68 1.5648713622 42.5823146089 E A' (1) + 109 69 1.5749843058 42.8575017954 A1 A' (1) + 110 138 1.6897234076 45.9797114831 E A'' (2) + 111 70 1.6897234076 45.9797114832 E A' (1) + 112 71 1.7084438444 46.4891204683 A1 A' (1) + 113 139 1.7867042448 48.6186942278 E A'' (2) + 114 72 1.7867042448 48.6186942280 E A' (1) + 115 73 1.8070467919 49.1722430773 A1 A' (1) + 116 74 2.1029092496 57.2230698474 A1 A' (1) + 117 140 2.1071026672 57.3371785409 E A'' (2) + 118 75 2.1071026672 57.3371785410 E A' (1) + 119 76 2.1229076798 57.7672547975 A1 A' (1) + 120 141 2.1865206824 59.4982526005 E A'' (2) + 121 77 2.1865206824 59.4982526006 E A' (1) + 122 78 2.3136824008 62.9584988732 A1 A' (1) + 123 142 2.3977910915 65.2472127027 E A'' (2) + 124 79 2.3977910915 65.2472127029 E A' (1) + 125 80 2.8464991227 77.4571789767 A1 A' (1) + 126 143 2.9346618410 79.8562085056 A2 A'' (2) + 127 144 2.9358962499 79.8897984780 E A'' (2) + 128 81 2.9358962499 79.8897984780 E A' (1) + 129 145 2.9384940084 79.9604870823 E A'' (2) + 130 82 2.9384940084 79.9604870824 E A' (1) + 131 83 2.9392189476 79.9802136809 E A' (1) + 132 146 2.9392189476 79.9802136810 E A'' (2) + 133 84 2.9525772488 80.3437115348 A1 A' (1) + 134 85 3.0600308861 83.2676736568 A1 A' (1) + 135 147 3.0640339984 83.3766038823 E A'' (2) + 136 86 3.0640339984 83.3766038824 E A' (1) + 137 148 3.2318615100 87.9434226447 A2 A'' (2) + 138 149 3.2951247556 89.6649030757 E A'' (2) + 139 87 3.2951247556 89.6649030758 E A' (1) + 140 88 3.4800546152 94.6971003864 E A' (1) + 141 150 3.4800546152 94.6971003864 E A'' (2) + 142 89 3.4842970775 94.8125436554 A1 A' (1) + 143 90 3.5601213047 96.8758257719 E A' (1) + 144 151 3.5601213047 96.8758257719 E A'' (2) + 145 152 3.7350234291 101.6351545373 E A'' (2) + 146 91 3.7350234291 101.6351545374 E A' (1) + 147 92 3.8271120333 104.1410128530 A1 A' (1) + 148 153 3.8456213298 104.6446764156 E A'' (2) + 149 93 3.8456213298 104.6446764157 E A' (1) + 150 94 3.8470086238 104.6824266062 A1 A' (1) + 151 154 3.9331311691 107.0259402052 A2 A'' (2) + 152 155 4.1592201912 113.1781352671 E A'' (2) + 153 95 4.1592201912 113.1781352671 E A' (1) + 154 96 4.2898389339 116.7324519548 A1 A' (1) + 155 97 4.4940755403 122.2900125565 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.46/ 0.72 seconds. +--executable xvscf finished with status 0 in 0.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919784 AO integrals were read. + 12758042 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647266 AO integrals were read. + 8131318 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782837 AO integrals were read. + 15826428 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597664 1 79 1.4810962 1 + 2 -31.9276628 1 80 1.5455834 1 + 3 -27.4138491 1 81 1.5648714 1 + 4 -27.4039116 1 82 1.5749843 1 + 5 -20.6690467 1 83 1.6897234 1 + 6 -20.6659742 1 84 1.7084438 1 + 7 -20.6659738 1 85 1.7867042 1 + 8 -11.3955544 1 86 1.8070468 1 + 9 -11.3952961 1 87 2.1029092 1 + 10 -11.3952958 1 88 2.1071027 1 + 11 -4.1165397 1 89 2.1229077 1 + 12 -2.7058922 1 90 2.1865207 1 + 13 -2.6939898 1 91 2.3136824 1 + 14 -1.5060417 1 92 2.3977911 1 + 15 -1.5035049 1 93 2.8464991 1 + 16 -1.5035008 1 94 2.9358962 1 + 17 -0.8384296 1 95 2.9384940 1 + 18 -0.8064296 1 96 2.9392189 1 + 19 -0.8028656 1 97 2.9525772 1 + 20 -0.7028917 1 98 3.0600309 1 + 21 -0.6548877 1 99 3.0640340 1 + 22 -0.6411149 1 100 3.2951248 1 + 23 -0.6359590 1 101 3.4800546 1 + 24 -0.6298277 1 102 3.4842971 1 + 25 -0.6159550 1 103 3.5601213 1 + 26 -0.5996428 1 104 3.7350234 1 + 27 -0.4907663 1 105 3.8271120 1 + 28 -0.3328440 1 106 3.8456213 1 + 29 -27.4039116 2 107 3.8470086 1 + 30 -20.6659742 2 108 4.1592202 1 + 31 -11.3952961 2 109 4.2898389 1 + 32 -2.6939898 2 110 4.4940755 1 + 33 -1.5035049 2 111 0.1085513 2 + 34 -0.8064296 2 112 0.1143487 2 + 35 -0.6548877 2 113 0.1376757 2 + 36 -0.6411149 2 114 0.1542539 2 + 37 -0.6316390 2 115 0.1930041 2 + 38 -0.6298277 2 116 0.3648893 2 + 39 -0.6159550 2 117 0.3913900 2 + 40 -0.4907663 2 118 0.5380602 2 + 41 -0.3328440 2 119 0.6500331 2 + 42 0.0242150 1 120 0.7209975 2 + 43 0.0879952 1 121 0.7719253 2 + 44 0.1085513 1 122 0.7959751 2 + 45 0.1143487 1 123 0.8688201 2 + 46 0.1323911 1 124 0.9234589 2 + 47 0.1542539 1 125 1.0194720 2 + 48 0.1930041 1 126 1.2289072 2 + 49 0.2549022 1 127 1.2448912 2 + 50 0.3018177 1 128 1.2815166 2 + 51 0.3648893 1 129 1.2881522 2 + 52 0.3913900 1 130 1.2974225 2 + 53 0.3951443 1 131 1.3182924 2 + 54 0.5186541 1 132 1.3538909 2 + 55 0.5369004 1 133 1.4076015 2 + 56 0.5380602 1 134 1.4346032 2 + 57 0.6500331 1 135 1.4458818 2 + 58 0.6746510 1 136 1.4810962 2 + 59 0.7209975 1 137 1.5648714 2 + 60 0.7802858 1 138 1.6897234 2 + 61 0.7959751 1 139 1.7867042 2 + 62 0.8286920 1 140 2.1071027 2 + 63 0.8688201 1 141 2.1865207 2 + 64 0.9102737 1 142 2.3977911 2 + 65 0.9234589 1 143 2.9346618 2 + 66 0.9917108 1 144 2.9358962 2 + 67 1.0194720 1 145 2.9384940 2 + 68 1.0199569 1 146 2.9392189 2 + 69 1.1774096 1 147 3.0640340 2 + 70 1.2289072 1 148 3.2318615 2 + 71 1.2448912 1 149 3.2951248 2 + 72 1.2815166 1 150 3.4800546 2 + 73 1.2902307 1 151 3.5601213 2 + 74 1.2974225 1 152 3.7350234 2 + 75 1.3281975 1 153 3.8456213 2 + 76 1.3538909 1 154 3.9331312 2 + 77 1.4076015 1 155 4.1592202 2 + 78 1.4346032 1 +------------------------------------------------------------------------ + -261.35976636000868 -31.927662814199728 -27.413849149340848 -27.403911619651215 -20.669046749519943 -20.665974210714658 -20.665973825944683 -11.395554433056756 -11.395296053386591 -11.395295772660385 -4.1165397205015317 -2.7058921710188111 -2.6939898420065860 -1.5060417165840911 -1.5035048866602159 -1.5035008055948986 -0.83842955863498336 -0.80642959705331141 -0.80286564590028475 -0.70289167053754231 -0.65488769122871726 -0.64111492321744201 -0.63595898834637121 -0.62982771163009021 -0.61595500860467955 -0.59964276941325112 -0.49076629515584674 -0.33284403109688360 -27.403911619657144 -20.665974210719334 -11.395296053389886 -2.6939898420099690 -1.5035048866646101 -0.80642959705730188 -0.65488769123027701 -0.64111492321414554 -0.63163898447253586 -0.62982771163481999 -0.61595500860598185 -0.49076629517284470 -0.33284403108146149 2.4214980671534582E-002 8.7995212961549690E-002 0.10855126477940102 0.11434872594610995 0.13239109228824475 0.15425388980726984 0.19300408639042410 0.25490218709852103 0.30181769768662781 0.36488930354994931 0.39138997748655607 0.39514425961519922 0.51865409229616644 0.53690039250823784 0.53806020808635169 0.65003313691092157 0.67465100788357635 0.72099747523651947 0.78028580260560776 0.79597513434380684 0.82869201363403455 0.86882013336196873 0.91027368336555370 0.92345885516334658 0.99171076285594895 1.0194719876443903 1.0199569182529340 1.1774096069225652 1.2289072343088372 1.2448912466758220 1.2815165579197252 1.2902306847424834 1.2974224657513131 1.3281974976849795 1.3538909463935009 1.4076015331111229 1.4346032012950591 1.4810961623761605 1.5455833634628171 1.5648713622163559 1.5749843058468156 1.6897234075655978 1.7084438444342196 1.7867042448138812 1.8070467919431259 2.1029092496411717 2.1071026672247752 2.1229076797870858 2.1865206823927834 2.3136824007689119 2.3977910914640921 2.8464991227427250 2.9358962498770826 2.9384940084431950 2.9392189476436403 2.9525772487832662 3.0600308860728664 3.0640339984468210 3.2951247556115155 3.4800546151737177 3.4842970775024633 3.5601213046697882 3.7350234291051638 3.8271120333047972 3.8456213297735244 3.8470086238327243 4.1592201911770577 4.2898389339058669 4.4940755403317958 0.10855126477758864 0.11434872594713551 0.13767565116049263 0.15425388981529192 0.19300408638945513 0.36488930355296273 0.39138997748673798 0.53806020809230104 0.65003313690751008 0.72099747523390978 0.77192527938105904 0.79597513434101941 0.86882013336427866 0.92345885515762249 1.0194719876409282 1.2289072343118126 1.2448912466731945 1.2815165579187275 1.2881522036325439 1.2974224657488718 1.3182923670481834 1.3538909463891582 1.4076015331123881 1.4346032012963315 1.4458817573717722 1.4810961623747629 1.5648713621925601 1.6897234075614853 1.7867042448067829 2.1071026672202828 2.1865206823881165 2.3977910914545397 2.9346618410275354 2.9358962498753765 2.9384940084419737 2.9392189476465891 3.0640339984446467 3.2318615100125965 3.2951247556096717 3.4800546151740543 3.5601213046715809 3.7350234291039333 3.8456213297703825 3.9331311691135924 4.1592201911743647 + @CHECKOUT-I, Total execution time (CPU/WALL): 160.59/ 24.21 seconds. +--executable xvtran finished with status 0 in 24.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774956 + PPPH 15380112 + PPHH 5494507 + PHPH 2843581 + PHHH 2032959 + HHHH 189673 + + TOTAL 36715788 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.97/ 3.44 seconds. +--executable xintprc finished with status 0 in 3.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.88/ 1.89 seconds. +--executable xfillfc finished with status 0 in 1.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94255 1.94255 1.94189 1.94189 1.93979 1.93858 + 1.93858 1.93431 1.93317 1.93317 1.91662 1.90714 1.90714 1.87573 + 1.87573 0.12283 0.12283 0.10252 0.10252 0.08689 0.07811 0.07018 + 0.06765 0.06765 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01702 0.01702 0.01235 0.01210 0.01210 0.01170 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00831 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 362.97/ 19.10 seconds. +--executable xdens finished with status 0 in 19.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.95/ 5.13 seconds. +--executable xanti finished with status 0 in 5.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 208.92/ 7.00 seconds. +--executable xbcktrn finished with status 0 in 7.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3706748681 + FE#1 y 0.0000000000 + C #2 x 1.3335488838 + C #2 y 0.0000000000 + C #3 x 0.0077795871 + C #3 y 1.4446854713 + C #3 z -2.5022686372 + C #4 x 0.0038897935 + C #4 y -1.4446854713 + O #5 x -1.6911037088 + O #5 y -0.0000000000 + O #6 x -0.0165262824 + O #6 y -1.7017421428 + O #6 z 2.9475038528 + O #7 x -0.0082631412 + O #7 y 1.7017421428 + + + FE#1 0.3706748681 0.0000000000 0.0000000000 + C #2 1.3335488838 0.0000000000 0.0000000000 + C #3 1 0.0038897935 0.7223427356 -1.2511343186 + C #3 2 0.0038897935 0.7223427356 1.2511343186 + C #4 0.0038897935 -1.4446854713 0.0000000000 + O #5 -1.6911037088 -0.0000000000 0.0000000000 + O #6 1 -0.0082631412 -0.8508710714 1.4737519264 + O #6 2 -0.0082631412 -0.8508710714 -1.4737519264 + O #7 -0.0082631412 1.7017421428 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.0551843339 + FE#1 y 0.0000000003 + C #2 x 4.9292143716 + C #2 y -0.0000000003 + C #3 x -8.4551315378 + C #3 y 2.5895962577 + C #3 z -4.4853122900 + C #4 x -4.2275657688 + C #4 y -2.5895962579 + O #5 x 57.6198768448 + O #5 y 0.0000000001 + O #6 x -5.2074730506 + O #6 y 54.9101094966 + O #6 z -95.1070994974 + O #7 x -2.6037365253 + O #7 y -54.9101094965 + + + FE#1 -42.0551843339 0.0000000003 0.0000000000 + C #2 4.9292143716 -0.0000000003 0.0000000000 + C #3 1 -4.2275657689 1.2947981289 -2.2426561450 + C #3 2 -4.2275657689 1.2947981289 2.2426561450 + C #4 -4.2275657688 -2.5895962579 0.0000000000 + O #5 57.6198768448 0.0000000001 0.0000000000 + O #6 1 -2.6037365253 27.4550547483 -47.5535497487 + O #6 2 -2.6037365253 27.4550547483 47.5535497487 + O #7 -2.6037365253 -54.9101094965 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1068792518 + FE#1 y 0.0000000000 + C #2 x 0.7088028141 + C #2 y 0.0000000000 + C #3 x -0.0229468816 + C #3 y 0.7103692427 + C #3 z -1.2303956205 + C #4 x -0.0114734408 + C #4 y -0.7103692427 + O #5 x -0.7743538379 + O #5 y -0.0000000000 + O #6 x -0.0046052704 + O #6 y -0.7810441103 + O #6 z 1.3528080821 + O #7 x -0.0023026352 + O #7 y 0.7810441103 + + + FE#1 0.1068792518 0.0000000000 0.0000000000 + C #2 0.7088028141 0.0000000000 0.0000000000 + C #3 1 -0.0114734408 0.3551846214 -0.6151978103 + C #3 2 -0.0114734408 0.3551846214 0.6151978103 + C #4 -0.0114734408 -0.7103692427 0.0000000000 + O #5 -0.7743538379 -0.0000000000 0.0000000000 + O #6 1 -0.0023026352 -0.3905220552 0.6764040410 + O #6 2 -0.0023026352 -0.3905220552 -0.6764040410 + O #7 -0.0023026352 0.7810441103 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85075249 -4.70414443 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.91 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4212609041 + FE#1 y -0.0000000003 + C #2 x 1.8906352805 + C #2 y 0.0000000003 + C #3 x 3.5115969775 + C #3 y 2.5200436542 + C #3 z -4.3648436458 + C #4 x 1.7557984887 + C #4 y -2.5200436540 + O #5 x -33.4804204551 + O #5 y -0.0000000001 + O #6 x 2.6007525362 + O #6 y -31.7828296936 + O #6 z 55.0494758377 + O #7 x 1.3003762682 + O #7 y 31.7828296935 + + + FE#1 22.4212609041 -0.0000000003 0.0000000000 + C #2 1.8906352805 0.0000000003 0.0000000000 + C #3 1 1.7557984888 1.2600218271 -2.1824218229 + C #3 2 1.7557984888 1.2600218271 2.1824218229 + C #4 1.7557984887 -2.5200436540 0.0000000000 + O #5 -33.4804204551 -0.0000000001 0.0000000000 + O #6 1 1.3003762681 -15.8914148468 27.5247379189 + O #6 2 1.3003762681 -15.8914148468 -27.5247379189 + O #7 1.3003762682 31.7828296935 0.0000000000 + + + Evaluation of 2e integral derivatives required 87.56 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0000012572 + FE#1 y 0.0000000000 + C #2 x -0.0000012692 + C #2 y -0.0000000000 + C #3 x 0.0000002516 + C #3 y -0.0000018075 + C #3 z 0.0000031306 + C #4 x 0.0000001258 + C #4 y 0.0000018075 + O #5 x -0.0000002404 + O #5 y 0.0000000000 + O #6 x -0.0000000833 + O #6 y -0.0000008684 + O #6 z 0.0000015041 + O #7 x -0.0000000417 + O #7 y 0.0000008684 + + + FE#1 0.0000012572 0.0000000000 0.0000000000 + C #2 -0.0000012692 -0.0000000000 0.0000000000 + C #3 1 0.0000001258 -0.0000009037 0.0000015653 + C #3 2 0.0000001258 -0.0000009037 -0.0000015653 + C #4 0.0000001258 0.0000018075 0.0000000000 + O #5 -0.0000002404 0.0000000000 0.0000000000 + O #6 1 -0.0000000417 -0.0000004342 0.0000007520 + O #6 2 -0.0000000417 -0.0000004342 -0.0000007520 + O #7 -0.0000000417 0.0000008684 0.0000000000 + + + Molecular gradient norm 0.484E-05 + + Total dipole moment + ------------------- + + au Debye + + x -0.44676787 -1.13557085 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 90.45/ 51.25 seconds. +--executable xvdint finished with status 0 in 51.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + 0.000001257235882 0.000000000001038 0.000000000000000 + -0.000001269162854 -0.000000000007826 0.000000000000000 + 0.000000125782009 -0.000000903725295 0.000001565302889 + 0.000000125782009 -0.000000903725295 -0.000001565302889 + 0.000000125788607 0.000001807453694 0.000000000000000 + -0.000000240425257 0.000000000002405 0.000000000000000 + -0.000000041666175 -0.000000434184093 0.000000752026872 + -0.000000041666175 -0.000000434184093 -0.000000752026872 + -0.000000041668337 0.000000868369494 0.000000000000000 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337612233541518 -0.000001269162821 + [rFeCE] 3.493374617231021 -0.000001810674563 + [aCAxC] 1.604624920808572 -0.000000169202376 + [rFeCE] 3.493374617231021 -0.000001810674563 + [aCAxC] 1.604624920808572 -0.000000169202376 + [dC ] 2.094395102393195 -0.000000000000000 + [rFeCE] 3.493374617231021 -0.000001810674563 + [aCAxC] 1.604624920808572 -0.000000169202376 + [dnC ] -2.094395102393195 0.000000000002296 + [rFeOA] 5.530423354389901 -0.000000240425225 + [aCAxC] 1.604624920808572 -0.000000169202376 + [d0 ] 0.000000000000000 0.000000000003016 + [rFeOE] 5.680034526856908 -0.000000867467702 + [aCAxO] 1.588955138351738 0.000000326191024 + [d0 ] 0.000000000000000 0.000000000003016 + [rFeOE] 5.680034526856907 -0.000000867467702 + [aCAxO] 1.588955138351738 0.000000326191024 + [d0 ] 0.000000000000000 0.000000000003016 + [rFeOE] 5.680034526856907 -0.000000867467702 + [aCAxO] 1.588955138351738 0.000000326191024 + [d0 ] -0.000000000000000 0.000000000003016 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 0.000000 + aCAxC 0.000000 0.000000 0.250000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 0.000000 0.000000 0.000000 0.000000 + + aCAxO + rFeCA 0.000000 + rFeCE 0.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.000000 0.000000 1.000000 0.000000 0.000000 + rFeCE 0.000000 0.000000 0.000000 0.000000 0.000000 + aCAxC 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 1.000000 0.000000 0.000000 0.000000 + + 6 + rFeCA 0.000000 + rFeCE 1.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00000. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000012692 0.0000006716 1.7661883241 1.7661889957 + rFeCE -0.0000018107 0.0000009582 1.8486142275 1.8486151857 + aCAxC -0.0000001692 0.0000387783 91.9382356638 91.9382744422 + rFeOA -0.0000002404 0.0000001272 2.9265739914 2.9265741186 + rFeOE -0.0000008675 0.0000004590 3.0057448140 3.0057452730 + aCAxO 0.0000003262 -0.0000747575 91.0404232632 91.0403485057 +-------------------------------------------------------------------------- + Minimum force: 0.000000169 / RMS force: 0.000000986 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76619 0.00000 + C [ 3] 1.84861 2.59955 0.00000 + C [ 4] 1.84861 2.59955 3.20006 0.00000 + C [ 5] 1.84861 2.59955 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51400 3.51400 3.51400 + O [ 7] 3.00574 3.51379 1.15772 4.24234 4.24234 + O [ 8] 3.00574 3.51379 4.24234 1.15772 4.24234 + O [ 9] 3.00574 3.51379 4.24234 4.24234 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23306 0.00000 + O [ 8] 4.23306 5.20524 0.00000 + O [ 9] 4.23306 5.20524 5.20524 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCA= 1.766188995745467 +rFeCE= 1.848615185660103 +aCAxC= 91.938274442173181 +dC = 119.999999999999986 +dnC = -119.999999999999986 +rFeOA= 2.926574118620719 +d0 = 0.000000000000000 +rFeOE= 3.005745273013887 +aCAxO= 91.040348505704429 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.7105247 -0.0000000 0.0000000 + Electron density 2.6270875 -0.0000000 0.0000000 + Electron density -0.8286781 1.7456880 -3.0236203 + Electron density -0.8286781 1.7456880 3.0236203 + Electron density -0.8286781 -3.4913759 -0.0000000 + Electron density 4.8198986 -0.0000000 0.0000000 + Electron density -0.8136617 2.8395490 -4.9182432 + Electron density -0.8136617 2.8395490 4.9182432 + Electron density -0.8136617 -5.6790981 0.0000000 + Field gradient -0.7105247 -0.0000000 0.0000000 + Field gradient 2.6270875 -0.0000000 0.0000000 + Field gradient -0.8286781 1.7456880 -3.0236203 + Field gradient -0.8286781 1.7456880 3.0236203 + Field gradient -0.8286781 -3.4913759 -0.0000000 + Field gradient 4.8198986 -0.0000000 0.0000000 + Field gradient -0.8136617 2.8395490 -4.9182432 + Field gradient -0.8136617 2.8395490 4.9182432 + Field gradient -0.8136617 -5.6790981 0.0000000 + Potential -0.7105247 -0.0000000 0.0000000 + Potential 2.6270875 -0.0000000 0.0000000 + Potential -0.8286781 1.7456880 -3.0236203 + Potential -0.8286781 1.7456880 3.0236203 + Potential -0.8286781 -3.4913759 -0.0000000 + Potential 4.8198986 -0.0000000 0.0000000 + Potential -0.8136617 2.8395490 -4.9182432 + Potential -0.8136617 2.8395490 4.9182432 + Potential -0.8136617 -5.6790981 0.0000000 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.97/ 3.17 seconds. +--executable xvprop finished with status 0 in 3.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 28 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.6518726701 Y = 0.0000000001 Z = 0.0000000000 + Components of second moment + XX = 310.6262116189 YY = 544.3816582401 ZZ = 544.3816582399 + XY = 0.0000000003 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 5.6589522482 YY = -2.8294761242 ZZ = -2.8294761240 + XY = -0.0000000004 XZ = 0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = -44.3735087051 YYY = 50.0244626018 ZZZ = -0.0000000000 + XXY = -0.0000000001 XXZ = 0.0000000000 XYY = 22.1867543520 + YYZ = 0.0000000000 XZZ = 22.1867543531 YZZ = -50.0244626017 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 26.7543619361 p**4 = -35.7996394352 Total = -9.0452774991 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.7340191091 + 3 121.6238262271 + 5 121.6238262271 + 4 121.6238262271 + 6 297.8318317973 + 7 297.8536495425 + 9 297.8536495425 + 8 297.8536495425 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 2.3675967066 YY = -1.1837983519 ZZ = -1.1837983510 + XY = -0.0000000001 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.9568462768 YY = 0.4784231384 ZZ = 0.4784231384 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.4965647105 YY = 0.0745593611 ZZ = -0.5711240715 + XY = -0.0140440415 XZ = 0.0243249935 YZ = 0.5591782555 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.4965647105 YY = 0.0745593611 ZZ = -0.5711240715 + XY = -0.0140440415 XZ = -0.0243249935 YZ = -0.5591782555 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.4965647105 YY = -0.8939657878 ZZ = 0.3974010774 + XY = 0.0280880831 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = -0.0795557594 YY = 0.0397778797 ZZ = 0.0397778797 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.4396189340 YY = -0.2632412894 ZZ = -0.1763776444 + XY = -0.0074837290 XZ = 0.0129621986 YZ = -0.0752261232 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.4396189340 YY = -0.2632412894 ZZ = -0.1763776444 + XY = -0.0074837290 XZ = -0.0129621986 YZ = 0.0752261232 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.4396189340 YY = -0.1329458219 ZZ = -0.3066731120 + XY = 0.0149674578 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6710106476 + 2 -14.6045032463 + 3 -14.5995022763 + 5 -14.5995022763 + 4 -14.5995022763 + 6 -22.2367851303 + 7 -22.2404642465 + 9 -22.2404642465 + 8 -22.2404642465 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.4467678682 Y = 0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 310.5140996599 YY = 542.3243133725 ZZ = 542.3243133725 + XY = 0.0000000002 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 3.7137193396 YY = -1.8568596698 ZZ = -1.8568596699 + XY = -0.0000000003 XZ = 0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = -30.6328908598 YYY = 26.6088538863 ZZZ = -0.0000000000 + XXY = 0.0000000009 XXZ = 0.0000000000 XYY = 15.3164454290 + YYZ = 0.0000000000 XZZ = 15.3164454308 YZZ = -26.6088538873 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 26.7549346152 p**4 = -35.8014883684 Total = -9.0465537532 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.4157889985 + 3 121.4722249351 + 5 121.4722249351 + 4 121.4722249351 + 6 297.8129682375 + 7 297.8550172440 + 9 297.8550172440 + 8 297.8550172440 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 2.9816370179 YY = -1.4908185075 ZZ = -1.4908185067 + XY = -0.0000000001 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.5612996489 YY = 0.2806498245 ZZ = 0.2806498245 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.3540377246 YY = 0.0366426035 ZZ = -0.3906803280 + XY = -0.0122385272 XZ = 0.0211977509 YZ = 0.3700725143 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.3540377246 YY = 0.0366426035 ZZ = -0.3906803280 + XY = -0.0122385272 XZ = -0.0211977509 YZ = -0.3700725143 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3540377246 YY = -0.6043417938 ZZ = 0.2503040692 + XY = 0.0244770544 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = 0.0462233568 YY = -0.0231116784 ZZ = -0.0231116783 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.3281479776 YY = -0.1705952888 ZZ = -0.1575526887 + XY = -0.0005224666 XZ = 0.0009049386 YZ = -0.0112952230 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.3281479776 YY = -0.1705952888 ZZ = -0.1575526887 + XY = -0.0005224666 XZ = -0.0009049386 YZ = 0.0112952230 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.3281479776 YY = -0.1510313886 ZZ = -0.1771165889 + XY = 0.0010449332 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6600601996 + 2 -14.6352430198 + 3 -14.6451397174 + 5 -14.6451397174 + 4 -14.6451397174 + 6 -22.2338922787 + 7 -22.2315082325 + 9 -22.2315082325 + 8 -22.2315082325 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99999525 + 1 S 1.99987885 + 1 S 2.01187415 + 1 S 0.19438221 + 1 S 0.02014087 + 1 S -0.01143851 + 1 P 1.99995862 + 1 P 1.99830312 + 1 P 0.40187367 + 1 P -0.45456110 + 1 P 0.11001214 + 1 P 1.99997376 + 1 P 2.00044279 + 1 P 0.07517373 + 1 P 0.50814683 + 1 P -0.11609309 + 1 P 1.99997376 + 1 P 2.00044279 + 1 P 0.07517373 + 1 P 0.50814683 + 1 P -0.11609309 + 1 D 0.15787966 + 1 D 0.02137232 + 1 D -0.02642207 + 1 D 1.84804272 + 1 D 0.00733270 + 1 D 0.00540073 + 1 D 1.84804272 + 1 D 0.00733270 + 1 D 0.00540073 + 1 D 0.75645048 + 1 D 0.01804325 + 1 D -0.01021437 + 1 D 1.43396114 + 1 D 0.02540035 + 1 D -0.00721770 + 1 D 0.75645048 + 1 D 0.01804325 + 1 D -0.01021437 + 1 F 0.00072401 + 1 F 0.00092143 + 1 F 0.00092143 + 1 F 0.00063602 + 1 F 0.00018602 + 1 F 0.00063602 + 1 F 0.00060371 + 1 F 0.00031267 + 1 F 0.00135042 + 1 F 0.00025779 + 2 S 2.00286710 + 2 S 1.68653617 + 2 S -0.10401313 + 2 P 1.21172512 + 2 P -0.23163643 + 2 P 0.65347455 + 2 P -0.10101823 + 2 P 0.65347455 + 2 P -0.10101823 + 2 D 0.02234480 + 2 D 0.06044439 + 2 D 0.06044439 + 2 D 0.00605944 + 2 D 0.00094647 + 2 D 0.00605944 + 3 S 2.00279959 + 5 S 2.00279959 + 3 S 1.68134016 + 5 S 1.68134016 + 3 S -0.11482116 + 5 S -0.11482116 + 3 P 0.62397433 + 5 P 0.62397433 + 3 P -0.07636816 + 5 P -0.07636816 + 3 P 0.82399012 + 5 P 0.82399012 + 3 P -0.13491098 + 5 P -0.13491098 + 3 P 1.07827223 + 5 P 1.07827223 + 3 P -0.20647480 + 5 P -0.20647480 + 3 D 0.00621824 + 5 D 0.00621824 + 3 D 0.01325670 + 5 D 0.01325670 + 3 D 0.03904614 + 5 D 0.03904614 + 3 D 0.02382599 + 5 D 0.02382599 + 3 D 0.03832181 + 5 D 0.03832181 + 3 D 0.03337122 + 5 D 0.03337122 + 4 S 2.00279959 + 4 S 1.68134016 + 4 S -0.11482116 + 4 P 0.62397433 + 4 P -0.07636816 + 4 P 1.20541328 + 4 P -0.24225671 + 4 P 0.69684906 + 4 P -0.09912907 + 4 D 0.00621824 + 4 D 0.05194085 + 4 D 0.00036198 + 4 D 0.02631912 + 4 D 0.06197124 + 4 D 0.00722867 + 6 S 2.00198746 + 6 S 1.85017525 + 6 S -0.08161786 + 6 P 1.52230418 + 6 P -0.15278886 + 6 P 1.51194859 + 6 P -0.01489587 + 6 P 1.51194859 + 6 P -0.01489587 + 6 D 0.00693769 + 6 D 0.00709900 + 6 D 0.00709900 + 6 D 0.00173462 + 6 D 0.00000039 + 6 D 0.00173462 + 7 S 2.00194686 + 9 S 2.00194686 + 7 S 1.85214975 + 9 S 1.85214975 + 7 S -0.08696127 + 9 S -0.08696127 + 7 P 1.45372834 + 9 P 1.45372834 + 7 P -0.01654787 + 9 P -0.01654787 + 7 P 1.55278216 + 9 P 1.55278216 + 7 P -0.04981217 + 9 P -0.04981217 + 7 P 1.53638597 + 9 P 1.53638597 + 7 P -0.11774556 + 9 P -0.11774556 + 7 D 0.00171230 + 9 D 0.00171230 + 7 D 0.00184264 + 9 D 0.00184264 + 7 D 0.00552676 + 9 D 0.00552676 + 7 D 0.00268466 + 9 D 0.00268466 + 7 D 0.00759084 + 9 D 0.00759084 + 7 D 0.00527421 + 9 D 0.00527421 + 8 S 2.00194686 + 8 S 1.85214975 + 8 S -0.08696127 + 8 P 1.45372834 + 8 P -0.01654787 + 8 P 1.52818787 + 8 P -0.15171225 + 8 P 1.56098026 + 8 P -0.01584548 + 8 D 0.00171230 + 8 D 0.00736882 + 8 D 0.00000057 + 8 D 0.00693507 + 8 D 0.00685867 + 8 D 0.00175597 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.06734160 + 2 5.82669041 + 3 5.83184141 + 5 5.83184141 + 4 5.83184141 + 6 8.15877093 + 7 8.15055761 + 9 8.15055761 + 8 8.15055761 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99999578 + 1 S 1.99988781 + 1 S 2.00839165 + 1 S 0.30262934 + 1 S 0.03323566 + 1 S -0.01050228 + 1 P 1.99996728 + 1 P 1.99828344 + 1 P 0.36712770 + 1 P -0.37535573 + 1 P 0.09322462 + 1 P 1.99998206 + 1 P 1.99857217 + 1 P 0.20473579 + 1 P 0.33394386 + 1 P -0.06092218 + 1 P 1.99998206 + 1 P 1.99857217 + 1 P 0.20473579 + 1 P 0.33394386 + 1 P -0.06092218 + 1 D 0.36140079 + 1 D 0.01454806 + 1 D -0.02059108 + 1 D 1.60754494 + 1 D 0.03430716 + 1 D 0.03870183 + 1 D 1.60754494 + 1 D 0.03430716 + 1 D 0.03870183 + 1 D 0.79826061 + 1 D 0.02212408 + 1 D -0.00081275 + 1 D 1.41582083 + 1 D 0.03697414 + 1 D 0.00867004 + 1 D 0.79826061 + 1 D 0.02212408 + 1 D -0.00081275 + 1 F 0.00134765 + 1 F 0.00274816 + 1 F 0.00274816 + 1 F 0.00272743 + 1 F 0.00343339 + 1 F 0.00272743 + 1 F 0.00165853 + 1 F 0.00290637 + 1 F 0.00360150 + 1 F 0.00142682 + 2 S 2.00335035 + 2 S 1.57982541 + 2 S -0.15175731 + 2 P 1.10878927 + 2 P -0.20970856 + 2 P 0.81085597 + 2 P -0.11390715 + 2 P 0.81085597 + 2 P -0.11390715 + 2 D 0.02367066 + 2 D 0.06087774 + 2 D 0.06087774 + 2 D 0.00820103 + 2 D 0.00456672 + 2 D 0.00820103 + 3 S 2.00333116 + 5 S 2.00333116 + 3 S 1.62876901 + 5 S 1.62876901 + 3 S -0.13612290 + 5 S -0.13612290 + 3 P 0.74651756 + 5 P 0.74651756 + 3 P -0.09195995 + 5 P -0.09195995 + 3 P 0.89465801 + 5 P 0.89465801 + 3 P -0.13483035 + 5 P -0.13483035 + 3 P 1.05555756 + 5 P 1.05555756 + 3 P -0.19392885 + 5 P -0.19392885 + 3 D 0.00860161 + 5 D 0.00860161 + 3 D 0.01581503 + 5 D 0.01581503 + 3 D 0.03937064 + 5 D 0.03937064 + 3 D 0.02305269 + 5 D 0.02305269 + 3 D 0.03877790 + 5 D 0.03877790 + 3 D 0.03232424 + 5 D 0.03232424 + 4 S 2.00333116 + 4 S 1.62876901 + 4 S -0.13612290 + 4 P 0.74651756 + 4 P -0.09195995 + 4 P 1.13600734 + 4 P -0.22347810 + 4 P 0.81420823 + 4 P -0.10528110 + 4 D 0.00860161 + 4 D 0.05114845 + 4 D 0.00403722 + 4 D 0.02773635 + 4 D 0.05722525 + 4 D 0.00919324 + 6 S 2.00213991 + 6 S 1.86358266 + 6 S -0.11814513 + 6 P 1.49955229 + 6 P -0.14146588 + 6 P 1.48981290 + 6 P -0.04147035 + 6 P 1.48981290 + 6 P -0.04147035 + 6 D 0.00884755 + 6 D 0.01045540 + 6 D 0.01045540 + 6 D 0.00407113 + 6 D 0.00371848 + 6 D 0.00407113 + 7 S 2.00209210 + 9 S 2.00209210 + 7 S 1.86694791 + 9 S 1.86694791 + 7 S -0.12507914 + 9 S -0.12507914 + 7 P 1.43811540 + 9 P 1.43811540 + 7 P -0.04866443 + 9 P -0.04866443 + 7 P 1.51321479 + 9 P 1.51321479 + 7 P -0.06711902 + 9 P -0.06711902 + 7 P 1.51708428 + 9 P 1.51708428 + 7 P -0.11673788 + 9 P -0.11673788 + 7 D 0.00401594 + 9 D 0.00401594 + 7 D 0.00536836 + 9 D 0.00536836 + 7 D 0.00871496 + 9 D 0.00871496 + 7 D 0.00506212 + 9 D 0.00506212 + 7 D 0.01073855 + 9 D 0.01073855 + 7 D 0.00742321 + 9 D 0.00742321 + 8 S 2.00209210 + 8 S 1.86694791 + 8 S -0.12507914 + 8 P 1.43811540 + 8 P -0.04866443 + 8 P 1.51901903 + 8 P -0.14154731 + 8 P 1.51128005 + 8 P -0.04230959 + 8 D 0.00401594 + 8 D 0.01038826 + 8 D 0.00369506 + 8 D 0.00879965 + 8 D 0.01034676 + 8 D 0.00407747 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.21190870 + 2 5.89079171 + 3 5.92993336 + 5 5.92993336 + 4 5.92993336 + 6 8.04396805 + 7 8.02117715 + 9 8.02117715 + 8 8.02117715 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.27/ 0.15 seconds. +--executable xprops finished with status 0 in 0.17 seconds (walltime). + The final electronic energy is -1714.949093725387002 a.u. + This computation required 1088.83 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Wed 05 Mar 2025 08:29:16 AM PST +Total of 1089 seconds elapsed for this process. diff --git a/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.sh b/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.sh new file mode 100644 index 0000000..067679a --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C3v-S0/FeCO4-C3v-S0.sh @@ -0,0 +1,66 @@ +#!/bin/bash +#SBATCH --job-name=FeCO4-C3v-S0.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --mem=32G +#SBATCH --output=FeCO4-C3v-S0.out +#SBATCH --error=FeCO4-C3v-S0.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=FeCO4-C3v-S0.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make FeCO4-C3v-S020250305081347 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir FeCO4-C3v-S020250305081347 +if [ -e FeCO4-C3v-S020250305081347/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd FeCO4-C3v-S020250305081347 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > FeCO4-C3v-S0.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp FeCO4-C3v-S0.out $JOBPATH/FeCO4-C3v-S0.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf FeCO4-C3v-S020250305081347 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/VDZ/FeCO4-C3v-S0/GENBAS b/14433/Opt/VDZ/FeCO4-C3v-S0/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C3v-S0/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/Opt/VDZ/FeCO4-C3v-S0/Save.out b/14433/Opt/VDZ/FeCO4-C3v-S0/Save.out new file mode 100644 index 0000000..b4cc7d0 --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C3v-S0/Save.out @@ -0,0 +1,25938 @@ + --invoking executable-- +/opt/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 + + node013 + Tue 04 Mar 2025 03:01:44 PM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.78700 +rFeCEq = 1.84962 +rFeOAx = 2.93616 +rFeOEq = 2.99880 +aCAxCEq = 92.43000 +aCAxOEq = 91.88960 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 9 unique internal coordinates. + Of these, 6 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7870000000 + rFeCE 1.8496200000 + aCAxC 92.4300000000 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9361600000 + d0 0.0000000000 + rFeOE 2.9988000000 + aCAxO 91.8896000000 +-------------------------------------------------------------------------------- + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0304297017 0.0390355725 0.0390355725 + Rotational constants (in MHz): + 912.2596355569 1170.2571863303 1170.2571863303 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 578.158117308390274 a.u. + *ERROR* Parameters 11 and 5 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 3 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 8 are not equivalent [both called aCAxC]. + *WARNING* Parameter aCAxC[ 11] cannot have a nonzero derivative, + but is being optimized. Reconstruction of Z-matrix recommended. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 6 coordinates. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 7] rFeCA[ 1] aCAxO[17] aCAxC[ 8] rFeOE[16] rFeOA[10] + *The following 6 parameters are to be optimized: + rFeCA[ 1] rFeCE[ 2] aCAxC[ 3] rFeOA[10] rFeOE[13] aCAxO[14] + +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.68469492 -0.00000000 0.00000000 + C 6 2.69224637 -0.00000000 0.00000000 + C 6 -0.83289038 1.74606645 -3.02427580 + C 6 -0.83289038 -3.49213290 -0.00000000 + C 6 -0.83289038 1.74606645 3.02427580 + O 8 4.86384450 -0.00000000 0.00000000 + O 8 -0.87155433 2.83191516 -4.90502094 + O 8 -0.87155433 -5.66383032 -0.00000000 + O 8 -0.87155433 2.83191516 4.90502094 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.78700 0.00000 + C [ 3] 1.84962 2.62578 0.00000 + C [ 4] 1.84962 2.62578 3.20076 0.00000 + C [ 5] 1.84962 2.62578 3.20076 3.20076 0.00000 + O [ 6] 2.93616 1.14916 3.53591 3.53591 3.53591 + O [ 7] 2.99880 3.54113 1.14939 4.23521 4.23521 + O [ 8] 2.99880 3.54113 4.23521 1.14939 4.23521 + O [ 9] 2.99880 3.54113 4.23521 4.23521 1.14939 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.26550 0.00000 + O [ 8] 4.26550 5.19125 0.00000 + O [ 9] 4.26550 5.19125 5.19125 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0304297017 0.0390355725 0.0390355725 + Rotational constants (in MHz): + 912.2596355569 1170.2571863303 1170.2571863303 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.40/ 0.51 seconds. +--executable xjoda finished with status 0 in 0.54 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.684694920381894 -0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 578.1581173084 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.81/ 0.08 SECONDS. + @TWOEL-I, 11927991 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14798817 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7653293 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34380101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.21/ 17.75 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.09/ 17.84 seconds. +--executable xvmol finished with status 0 in 17.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1051790 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. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 29 12 + Beta population by irrep: 29 12 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + 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0.7448459627D-09 + current occupation vector + 28 13 + 28 13 + 102 -1713.233881654943616 0.2815609967D-09 + current occupation vector + 28 13 + 28 13 + 103 -1713.233881654955439 0.3706626117D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000583 + E(SCF)= -1713.233881654945435 0.7580380768D-10 + + + Final occupancies: + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3548411759 -7111.8267866823 A1 A' (1) + 2 2 -31.9223383193 -868.6509870297 A1 A' (1) + 3 3 -27.4084594915 -745.8220996255 A1 A' (1) + 4 4 -27.3987007238 -745.5565500565 E A' (1) + 5 98 -27.3987007238 -745.5565500563 E A'' (2) + 6 5 -20.6714371734 -562.4984023544 A1 A' (1) + 7 99 -20.6646505507 -562.3137289634 A'' (2) + 8 6 -20.6646505507 -562.3137289628 A' (1) + 9 7 -20.6646501569 -562.3137182470 A' (1) + 10 8 -11.3933861373 -310.0297984054 A1 A' (1) + 11 100 -11.3908710550 -309.9613595384 A'' (2) + 12 9 -11.3908710550 -309.9613595377 A' (1) + 13 10 -11.3908707561 -309.9613514035 A' (1) + 14 11 -4.1115095229 -111.8798619798 A1 A' (1) + 15 12 -2.7004195143 -73.4821507447 A1 A' (1) + 16 13 -2.6891790240 -73.1762814531 E A' (1) + 17 101 -2.6891790240 -73.1762814529 E A'' (2) + 18 14 -1.5156474620 -41.2428641882 A1 A' (1) + 19 15 -1.5083251823 -41.0436148286 A1 A' (1) + 20 102 -1.5081920943 -41.0399933192 E A'' (2) + 21 16 -1.5081920943 -41.0399933186 E A' (1) + 22 17 -0.8357763932 -22.7426318719 A1 A' (1) + 23 103 -0.8054739647 -21.9180608715 E A'' (2) + 24 18 -0.8054739647 -21.9180608710 E A' (1) + 25 19 -0.8040284419 -21.8787261965 A1 A' (1) + 26 20 -0.7026894015 -19.1211507155 A1 A' (1) + 27 104 -0.6566709876 -17.8689260107 E A'' (2) + 28 21 -0.6566709876 -17.8689260105 E A' (1) + 29 22 -0.6430305749 -17.4977515125 E A' (1) + 30 105 -0.6430305749 -17.4977515121 E A'' (2) + 31 23 -0.6370630481 -17.3353668505 A1 A' (1) + 32 106 -0.6340432879 -17.2531950000 A2 A'' (2) + 33 107 -0.6308676140 -17.1667805191 E A'' (2) + 34 24 -0.6308676140 -17.1667805188 E A' (1) + 35 108 -0.6185905984 -16.8327059405 E A'' (2) + 36 25 -0.6185905984 -16.8327059403 E A' (1) + 37 26 -0.5997279539 -16.3194272901 A1 A' (1) + 38 27 -0.4878932477 -13.2762502225 E A' (1) + 39 109 -0.4878932477 -13.2762502214 E A'' (2) + 40 28 -0.3284768413 -8.9383092662 E A' (1) + 41 110 -0.3284768412 -8.9383092630 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0271036132 0.7375268093 A1 A' (1) + 43 30 0.0882579800 2.4016217331 A1 A' (1) + 44 31 0.1118178772 3.0427191271 E A' (1) + 45 111 0.1118178772 3.0427191272 E A'' (2) + 46 32 0.1160071895 3.1567161114 E A' (1) + 47 112 0.1160071895 3.1567161117 E A'' (2) + 48 33 0.1339029288 3.6436839344 A1 A' (1) + 49 113 0.1429538623 3.8899723555 A2 A'' (2) + 50 34 0.1586446603 4.3169406752 E A' (1) + 51 114 0.1586446603 4.3169406766 E A'' (2) + 52 115 0.1954069230 5.3172927007 E A'' (2) + 53 35 0.1954069230 5.3172927011 E A' (1) + 54 36 0.2582533379 7.0274305920 A1 A' (1) + 55 37 0.3039258356 8.2702424385 A1 A' (1) + 56 38 0.3652912116 9.9400792115 E A' (1) + 57 116 0.3652912116 9.9400792117 E A'' (2) + 58 39 0.3976855664 10.8215744189 E A' (1) + 59 117 0.3976855664 10.8215744191 E A'' (2) + 60 40 0.4009852094 10.9113622712 A1 A' (1) + 61 41 0.5201984288 14.1553188904 A1 A' (1) + 62 42 0.5377240916 14.6322164199 A1 A' (1) + 63 43 0.5397989771 14.6886769256 E A' (1) + 64 118 0.5397989772 14.6886769263 E A'' (2) + 65 44 0.6547642447 17.8170409004 E A' (1) + 66 119 0.6547642448 17.8170409009 E A'' (2) + 67 45 0.6717879684 18.2802799717 A1 A' (1) + 68 120 0.7207563930 19.6127785476 E A'' (2) + 69 46 0.7207563930 19.6127785478 E A' (1) + 70 121 0.7724092132 21.0183232411 A2 A'' (2) + 71 47 0.7812714753 21.2594776529 A1 A' (1) + 72 122 0.7959291847 21.6583342034 E A'' (2) + 73 48 0.7959291847 21.6583342035 E A' (1) + 74 49 0.8319946965 22.6397266729 A1 A' (1) + 75 50 0.8673767790 23.6025220853 E A' (1) + 76 123 0.8673767790 23.6025220857 E A'' (2) + 77 51 0.9190802868 25.0094460586 A1 A' (1) + 78 52 0.9278602061 25.2483598088 E A' (1) + 79 124 0.9278602061 25.2483598089 E A'' (2) + 80 53 0.9950239483 27.0759781481 A1 A' (1) + 81 54 1.0145497133 27.6073012281 A1 A' (1) + 82 125 1.0210771747 27.7849224828 E A'' (2) + 83 55 1.0210771748 27.7849224831 E A' (1) + 84 56 1.1782029382 32.0605318744 A1 A' (1) + 85 57 1.2291038644 33.4456164914 E A' (1) + 86 126 1.2291038644 33.4456164916 E A'' (2) + 87 127 1.2475905205 33.9486639808 E A'' (2) + 88 58 1.2475905206 33.9486639811 E A' (1) + 89 128 1.2815256486 34.8720857614 E A'' (2) + 90 59 1.2815256486 34.8720857614 E A' (1) + 91 129 1.2883733690 35.0584217049 A2 A'' (2) + 92 60 1.3012019407 35.4075048886 A1 A' (1) + 93 130 1.3078214134 35.5876298987 E A'' (2) + 94 61 1.3078214134 35.5876298988 E A' (1) + 95 131 1.3199657265 35.9180934590 A2 A'' (2) + 96 62 1.3350114011 36.3275070789 A1 A' (1) + 97 132 1.3548663325 36.8677872281 E A'' (2) + 98 63 1.3548663325 36.8677872281 E A' (1) + 99 64 1.4091143062 38.3439496404 E A' (1) + 100 133 1.4091143062 38.3439496405 E A'' (2) + 101 65 1.4392003170 39.1626316150 E A' (1) + 102 134 1.4392003170 39.1626316153 E A'' (2) + 103 135 1.4538351549 39.5608657995 A2 A'' (2) + 104 66 1.4838782337 40.3783795351 E A' (1) + 105 136 1.4838782337 40.3783795352 E A'' (2) + 106 67 1.5491698289 42.1550541656 A1 A' (1) + 107 68 1.5700405983 42.7229766742 E A' (1) + 108 137 1.5700405984 42.7229766757 E A'' (2) + 109 69 1.5854777658 43.1430433567 A1 A' (1) + 110 138 1.6772400608 45.6400223486 E A'' (2) + 111 70 1.6772400608 45.6400223488 E A' (1) + 112 71 1.7006916293 46.2781719700 A1 A' (1) + 113 72 1.7942106045 48.8229526586 A1 A' (1) + 114 73 1.7989276177 48.9513091141 E A' (1) + 115 139 1.7989276177 48.9513091146 E A'' (2) + 116 74 2.1049311202 57.2780877414 A1 A' (1) + 117 140 2.1105196521 57.4301594263 E A'' (2) + 118 75 2.1105196521 57.4301594264 E A' (1) + 119 76 2.1195284234 57.6753005561 A1 A' (1) + 120 77 2.1884299999 59.5502077710 E A' (1) + 121 141 2.1884299999 59.5502077717 E A'' (2) + 122 78 2.3147179989 62.9866789307 A1 A' (1) + 123 79 2.4057379649 65.4634581241 E A' (1) + 124 142 2.4057379650 65.4634581247 E A'' (2) + 125 80 2.8527978250 77.6285753791 A1 A' (1) + 126 143 2.9360257098 79.8933212612 E A'' (2) + 127 81 2.9360257098 79.8933212612 E A' (1) + 128 144 2.9365360389 79.9072080235 A2 A'' (2) + 129 145 2.9395366294 79.9888582416 E A'' (2) + 130 82 2.9395366294 79.9888582422 E A' (1) + 131 83 2.9410747945 80.0307138403 E A' (1) + 132 146 2.9410747945 80.0307138409 E A'' (2) + 133 84 2.9548920973 80.4067017641 A1 A' (1) + 134 85 3.0634399423 83.3604387923 A1 A' (1) + 135 86 3.0730143099 83.6209705797 E A' (1) + 136 147 3.0730143099 83.6209705797 E A'' (2) + 137 148 3.2382655829 88.1176863270 A2 A'' (2) + 138 149 3.3005052710 89.8113143442 E A'' (2) + 139 87 3.3005052711 89.8113143444 E A' (1) + 140 88 3.4883029036 94.9215477256 E A' (1) + 141 150 3.4883029036 94.9215477258 E A'' (2) + 142 89 3.4923578999 95.0318897845 A1 A' (1) + 143 90 3.5698880484 97.1415923794 E A' (1) + 144 151 3.5698880484 97.1415923798 E A'' (2) + 145 152 3.7419448297 101.8234954220 E A'' (2) + 146 91 3.7419448297 101.8234954221 E A' (1) + 147 92 3.8396597105 104.4824525074 A1 A' (1) + 148 153 3.8526070520 104.8347675810 E A'' (2) + 149 93 3.8526070520 104.8347675813 E A' (1) + 150 94 3.8593964609 105.0195167889 A1 A' (1) + 151 154 3.9405067130 107.2266389582 A2 A'' (2) + 152 95 4.1623702635 113.2638530927 E A' (1) + 153 155 4.1623702635 113.2638530928 E A'' (2) + 154 96 4.2863625422 116.6378545277 A1 A' (1) + 155 97 4.4878747813 122.1212813247 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 306.56/ 28.95 seconds. +--executable xvscf finished with status 0 in 28.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11927991 AO integrals were read. + 7477568 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7653293 AO integrals were read. + 5301436 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14798817 AO integrals were read. + 10289880 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5156475 1 70 2.1049311 1 + 2 -1.5083252 1 71 2.1105197 1 + 3 -1.5081921 1 72 2.1195284 1 + 4 -0.8357764 1 73 2.1884300 1 + 5 -0.8054740 1 74 2.3147180 1 + 6 -0.8040284 1 75 2.4057380 1 + 7 -0.7026894 1 76 2.8527978 1 + 8 -0.6566710 1 77 2.9360257 1 + 9 -0.6430306 1 78 2.9395366 1 + 10 -0.6370630 1 79 2.9410748 1 + 11 -0.6308676 1 80 2.9548921 1 + 12 -0.6185906 1 81 3.0634399 1 + 13 -0.5997280 1 82 3.0730143 1 + 14 -0.4878932 1 83 3.3005053 1 + 15 -0.3284768 1 84 3.4883029 1 + 16 -1.5081921 2 85 3.4923579 1 + 17 -0.8054740 2 86 3.5698880 1 + 18 -0.6566710 2 87 3.7419448 1 + 19 -0.6430306 2 88 3.8396597 1 + 20 -0.6340433 2 89 3.8526071 1 + 21 -0.6308676 2 90 3.8593965 1 + 22 -0.6185906 2 91 4.1623703 1 + 23 -0.4878932 2 92 4.2863625 1 + 24 -0.3284768 2 93 4.4878748 1 + 25 0.0271036 1 94 0.1118179 2 + 26 0.0882580 1 95 0.1160072 2 + 27 0.1118179 1 96 0.1429539 2 + 28 0.1160072 1 97 0.1586447 2 + 29 0.1339029 1 98 0.1954069 2 + 30 0.1586447 1 99 0.3652912 2 + 31 0.1954069 1 100 0.3976856 2 + 32 0.2582533 1 101 0.5397990 2 + 33 0.3039258 1 102 0.6547642 2 + 34 0.3652912 1 103 0.7207564 2 + 35 0.3976856 1 104 0.7724092 2 + 36 0.4009852 1 105 0.7959292 2 + 37 0.5201984 1 106 0.8673768 2 + 38 0.5377241 1 107 0.9278602 2 + 39 0.5397990 1 108 1.0210772 2 + 40 0.6547642 1 109 1.2291039 2 + 41 0.6717880 1 110 1.2475905 2 + 42 0.7207564 1 111 1.2815256 2 + 43 0.7812715 1 112 1.2883734 2 + 44 0.7959292 1 113 1.3078214 2 + 45 0.8319947 1 114 1.3199657 2 + 46 0.8673768 1 115 1.3548663 2 + 47 0.9190803 1 116 1.4091143 2 + 48 0.9278602 1 117 1.4392003 2 + 49 0.9950239 1 118 1.4538352 2 + 50 1.0145497 1 119 1.4838782 2 + 51 1.0210772 1 120 1.5700406 2 + 52 1.1782029 1 121 1.6772401 2 + 53 1.2291039 1 122 1.7989276 2 + 54 1.2475905 1 123 2.1105197 2 + 55 1.2815256 1 124 2.1884300 2 + 56 1.3012019 1 125 2.4057380 2 + 57 1.3078214 1 126 2.9360257 2 + 58 1.3350114 1 127 2.9365360 2 + 59 1.3548663 1 128 2.9395366 2 + 60 1.4091143 1 129 2.9410748 2 + 61 1.4392003 1 130 3.0730143 2 + 62 1.4838782 1 131 3.2382656 2 + 63 1.5491698 1 132 3.3005053 2 + 64 1.5700406 1 133 3.4883029 2 + 65 1.5854778 1 134 3.5698880 2 + 66 1.6772401 1 135 3.7419448 2 + 67 1.7006916 1 136 3.8526071 2 + 68 1.7942106 1 137 3.9405067 2 + 69 1.7989276 1 138 4.1623703 2 +------------------------------------------------------------------------ + -1.5156474620169142 -1.5083251823441639 -1.5081920942901295 -0.83577639319394892 -0.80547396465575105 -0.80402844187856792 -0.70268940150723935 -0.65667098757234754 -0.64303057493699378 -0.63706304805098046 -0.63086761398554825 -0.61859059838587260 -0.59972795392985589 -0.48789324774004594 -0.32847684128315235 -1.5081920943122578 -0.80547396467468368 -0.65667098758165754 -0.64303057492057525 -0.63404328792624121 -0.63086761399643143 -0.61859059839271535 -0.48789324769900233 -0.32847684116803572 2.7103613161387218E-002 8.8257980045613693E-002 0.11181787718501335 0.11600718952607378 0.13390292881605043 0.15864466027665280 0.19540692301080856 0.25825333790374350 0.30392583563149006 0.36529121159937039 0.39768556636299690 0.40098520941714033 0.52019842880918254 0.53772409159844547 0.53979897712879532 0.65476424474676487 0.67178796840184651 0.72075639299593042 0.78127147526549856 0.79592918467744223 0.83199469648792168 0.86737677898814214 0.91908028676587283 0.92786020606231734 0.99502394825210960 1.0145497133411376 1.0210771747500640 1.1782029382007206 1.2291038643554277 1.2475905205584843 1.2815256486139530 1.3012019406765263 1.3078214134002193 1.3350114011090235 1.3548663324525037 1.4091143061976725 1.4392003169906209 1.4838782336628060 1.5491698288891815 1.5700405983104628 1.5854777657766510 1.6772400608212616 1.7006916292969445 1.7942106044710013 1.7989276176999727 2.1049311201657939 2.1105196520958378 2.1195284233914435 2.1884299998889887 2.3147179988897442 2.4057379649480697 2.8527978250115669 2.9360257097858566 2.9395366294442313 2.9410747944661813 2.9548920972591888 3.0634399422820766 3.0730143098734510 3.3005052710544756 3.4883029036138304 3.4923578999111218 3.5698880483736786 3.7419448296827280 3.8396597104792853 3.8526070519918507 3.8593964608546241 4.1623702634936812 4.2863625422186509 4.4878747812824979 0.11181787719172157 0.11600718954042213 0.14295386229697857 0.15864466033016811 0.19540692299752696 0.36529121160826877 0.39768556636998120 0.53979897715704872 0.65476424476452511 0.72075639298671967 0.77240921316514799 0.79592918467434082 0.86737677900390420 0.92786020606833375 1.0210771747372374 1.2291038643640810 1.2475905205466651 1.2815256486135791 1.2883733689518448 1.3078214133973876 1.3199657265139100 1.3548663324511980 1.4091143062030203 1.4392003170008631 1.4538351548685631 1.4838782336648124 1.5700405983663186 1.6772400608133211 1.7989276177193116 2.1105196520910918 2.1884299999114636 2.4057379649670376 2.9360257097853384 2.9365360389387498 2.9395366294248975 2.9410747944866662 3.0730143098756177 3.2382655828884128 3.3005052710476948 3.4883029036220781 3.5698880483875004 3.7419448296789719 3.8526070519806908 3.9405067130163483 4.1623702634975501 + @CHECKOUT-I, Total execution time (CPU/WALL): 163.50/ 22.08 seconds. +--executable xvtran finished with status 0 in 22.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774998 + PPPH 8992052 + PPHH 1877974 + PHPH 988425 + PHHH 412560 + HHHH 22875 + + TOTAL 23068884 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.233881654945 a.u. + E2(AA) = -0.271276601128 a.u. + E2(AB) = -1.207533881326 a.u. + E2(TOT) = -1.750087083583 a.u. + Total MP2 energy = -1714.983968738528 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.08159 [ 15 15 30 30]-0.08159 [ 24 15 97 30]-0.05783 +[ 15 24 30 97]-0.05783 [ 24 14 97 28]-0.04148 [ 14 24 28 97]-0.04148 +[ 23 15 95 30]-0.04148 [ 15 23 30 95]-0.04148 [ 15 14 30 28]-0.03827 +[ 14 15 28 30]-0.03827 [ 23 24 95 97]-0.03827 [ 24 23 97 95]-0.03827 +[ 14 14 28 28]-0.03504 [ 23 23 95 95]-0.03504 [ 15 15 30 27]-0.03299 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6826397733. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.14/ 3.02 seconds. +--executable xintprc finished with status 0 in 3.06 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.750087083583 a.u. + The total correlation energy is -1.414163236516 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.87050460E-01. + Largest element of DIIS residual : -0.87050460E-01. + The total correlation energy is -1.714734080073 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.78326003E-01. + Largest element of DIIS residual : -0.19886102E-01. + The total correlation energy is -1.592944115899 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33346831E-01. + Largest element of DIIS residual : -0.15700763E-01. + The total correlation energy is -1.597004469079 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.10567714E-01. + Largest element of DIIS residual : -0.74200775E-02. + The total correlation energy is -1.615693470401 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.38460668E-02. + Largest element of DIIS residual : -0.35344080E-02. + The total correlation energy is -1.616815978085 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35943736E-02. + Largest element of DIIS residual : -0.25212539E-02. + The total correlation energy is -1.617847372910 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14066673E-02. + Largest element of DIIS residual : -0.88053538E-03. + The total correlation energy is -1.619694185361 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.78866436E-03. + Largest element of DIIS residual : -0.37354263E-03. + The total correlation energy is -1.619202776719 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.32094526E-03. + Largest element of DIIS residual : -0.17556744E-03. + The total correlation energy is -1.619126924674 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.16577805E-03. + Largest element of DIIS residual : 0.11252302E-03. + The total correlation energy is -1.619305392854 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.84717277E-04. + Largest element of DIIS residual : 0.80946680E-04. + The total correlation energy is -1.619199629792 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.50991252E-04. + Largest element of DIIS residual : 0.32236591E-04. + The total correlation energy is -1.619247377551 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.25723295E-04. + Largest element of DIIS residual : -0.21424128E-04. + The total correlation energy is -1.619264245830 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12112671E-04. + Largest element of DIIS residual : 0.12366767E-04. + The total correlation energy is -1.619251050277 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12781850E-04. + Largest element of DIIS residual : 0.86613464E-05. + The total correlation energy is -1.619250689464 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10112618E-04. + Largest element of DIIS residual : 0.53810758E-05. + The total correlation energy is -1.619256778355 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.51499579E-05. + Largest element of DIIS residual : 0.47084629E-05. + The total correlation energy is -1.619249452272 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.27205201E-05. + Largest element of DIIS residual : -0.24343941E-05. + The total correlation energy is -1.619252342660 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.27551864E-05. + Largest element of DIIS residual : -0.19241825E-05. + The total correlation energy is -1.619251532710 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11305144E-05. + Largest element of DIIS residual : -0.11063509E-05. + The total correlation energy is -1.619250574675 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10666139E-05. + Largest element of DIIS residual : -0.67115902E-06. + The total correlation energy is -1.619250283912 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.44870449E-06. + Largest element of DIIS residual : 0.39351517E-06. + The total correlation energy is -1.619250516841 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.23664979E-06. + Largest element of DIIS residual : 0.16202709E-06. + The total correlation energy is -1.619250020887 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.11687872E-06. + Largest element of DIIS residual : -0.19701151E-06. + The total correlation energy is -1.619250238252 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18020575E-06. + Largest element of DIIS residual : -0.90136098E-07. + The total correlation energy is -1.619250132745 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.63657484E-07. + Largest element of DIIS residual : 0.72099305E-07. + The total correlation energy is -1.619250091163 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.74499548E-07. + Largest element of DIIS residual : -0.48154418E-07. + The total correlation energy is -1.619250101196 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.38177741E-07. + Largest element of DIIS residual : -0.39390078E-07. + The total correlation energy is -1.619250132953 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.27781824E-07. + Largest element of DIIS residual : 0.25473920E-07. + The total correlation energy is -1.619250110252 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.25559529E-07. + Largest element of DIIS residual : -0.27345443E-07. + The total correlation energy is -1.619250134388 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.10543289E-07. + Largest element of DIIS residual : -0.93275285E-08. + The total correlation energy is -1.619250130614 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.11662297E-07. + Largest element of DIIS residual : 0.78118744E-08. + The total correlation energy is -1.619250133181 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.59990447E-08. + Largest element of DIIS residual : -0.32541686E-08. + Amplitude equations converged in 33iterations. + The total correlation energy is -1.619250137216 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ]-0.10075 [ 23 95 ]-0.10075 [ 23 94 ] 0.08356 +[ 14 27 ] 0.08356 [ 13 33 ]-0.07986 [ 13 32 ] 0.07062 +[ 13 25 ]-0.06637 [ 8 28 ] 0.05540 [ 18 95 ] 0.05540 +[ 20 96 ] 0.04909 [ 10 32 ] 0.04776 [ 13 36 ]-0.04646 +[ 13 37 ]-0.04227 [ 13 29 ]-0.04184 [ 9 30 ] 0.03853 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3028336085. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.06102 [ 15 15 30 30]-0.06102 [ 14 14 28 28]-0.03477 +[ 23 23 95 95]-0.03477 [ 24 15 97 30]-0.03010 [ 15 24 30 97]-0.03010 +[ 18 18 98 98]-0.02931 [ 8 8 31 31]-0.02931 [ 20 20 96 96]-0.02825 +[ 24 14 97 28]-0.02784 [ 14 24 28 97]-0.02784 [ 23 15 95 30]-0.02784 +[ 15 23 30 95]-0.02784 [ 9 9 96 96]-0.02585 [ 19 19 96 96]-0.02585 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6777582550. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.750087083583 -1714.983968738528 DIIS + 1 -1.414163236516 -1714.648044891461 DIIS + 2 -1.714734080073 -1714.948615735019 DIIS + 3 -1.592944115899 -1714.826825770844 DIIS + 4 -1.597004469079 -1714.830886124024 DIIS + 5 -1.615693470401 -1714.849575125346 DIIS + 6 -1.616815978085 -1714.850697633031 DIIS + 7 -1.617847372910 -1714.851729027855 DIIS + 8 -1.619694185361 -1714.853575840307 DIIS + 9 -1.619202776719 -1714.853084431665 DIIS + 10 -1.619126924674 -1714.853008579619 DIIS + 11 -1.619305392854 -1714.853187047800 DIIS + 12 -1.619199629792 -1714.853081284738 DIIS + 13 -1.619247377551 -1714.853129032496 DIIS + 14 -1.619264245830 -1714.853145900775 DIIS + 15 -1.619251050277 -1714.853132705222 DIIS + 16 -1.619250689464 -1714.853132344410 DIIS + 17 -1.619256778355 -1714.853138433301 DIIS + 18 -1.619249452272 -1714.853131107218 DIIS + 19 -1.619252342660 -1714.853133997605 DIIS + 20 -1.619251532710 -1714.853133187656 DIIS + 21 -1.619250574675 -1714.853132229621 DIIS + 22 -1.619250283912 -1714.853131938857 DIIS + 23 -1.619250516841 -1714.853132171787 DIIS + 24 -1.619250020887 -1714.853131675833 DIIS + 25 -1.619250238252 -1714.853131893197 DIIS + 26 -1.619250132745 -1714.853131787690 DIIS + 27 -1.619250091163 -1714.853131746108 DIIS + 28 -1.619250101196 -1714.853131756141 DIIS + 29 -1.619250132953 -1714.853131787899 DIIS + 30 -1.619250110252 -1714.853131765198 DIIS + 31 -1.619250134388 -1714.853131789333 DIIS + 32 -1.619250130614 -1714.853131785560 DIIS + 33 -1.619250137216 -1714.853131792161 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.853131792161 + E(CCSD + T(CCSD)) = -1714.981057189643 + E(CCSD(T)) = -1714.948284330405 + @CHECKOUT-I, Total execution time (CPU/WALL): 29311.16/ 937.62 seconds. +--executable xvcc finished with status 0 in 937.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.57791966E-01. + Largest element of DIIS residual : 0.57791966E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.54912779E-01. + Largest element of DIIS residual : -0.73198623E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.62281095E-02. + Largest element of DIIS residual : 0.23437612E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.16413105E-02. + Largest element of DIIS residual : -0.17329713E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.73736888E-03. + Largest element of DIIS residual : 0.65627050E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.52023640E-03. + Largest element of DIIS residual : -0.45566317E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20200722E-03. + Largest element of DIIS residual : 0.13802085E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.95991674E-04. + Largest element of DIIS residual : 0.99071186E-04. + Convergence information after 9 iterations: + Largest element of residual vector : 0.46283281E-04. + Largest element of DIIS residual : 0.44698328E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.30566584E-04. + Largest element of DIIS residual : 0.28897950E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.18437262E-04. + Largest element of DIIS residual : 0.13547317E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.69440236E-05. + Largest element of DIIS residual : -0.52277805E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.68537876E-05. + Largest element of DIIS residual : -0.51387671E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.38033987E-05. + Largest element of DIIS residual : -0.44500922E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.20312214E-05. + Largest element of DIIS residual : -0.15455518E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.16475965E-05. + Largest element of DIIS residual : -0.98132017E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.61151810E-06. + Largest element of DIIS residual : 0.45897914E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.34839183E-06. + Largest element of DIIS residual : -0.31058455E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.24325344E-06. + Largest element of DIIS residual : -0.17888870E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.20809696E-06. + Largest element of DIIS residual : 0.17596614E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.64708696E-07. + Largest element of DIIS residual : 0.50625984E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.36401981E-07. + Largest element of DIIS residual : 0.24018161E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.20682054E-07. + Largest element of DIIS residual : -0.19913519E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.12065626E-07. + Largest element of DIIS residual : -0.11650658E-07. + Convergence information after 25 iterations: + Largest element of residual vector : -0.93378221E-08. + Largest element of DIIS residual : -0.76612570E-08. + Amplitude equations converged in 25 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2166.54/ 75.30 seconds. +--executable xlambda finished with status 0 in 75.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.233881654945435 0.0000000000D+00 + + + calling reload -8915122997662 -8915122997817 -8915122967173 -8915122943148 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000583 + E(SCF)= -1713.233881654945435 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3548411759 -7111.8267866823 A1 A' (1) + 2 2 -31.9223383193 -868.6509870297 A1 A' (1) + 3 3 -27.4084594915 -745.8220996255 A1 A' (1) + 4 4 -27.3987007238 -745.5565500565 E A' (1) + 5 98 -27.3987007238 -745.5565500563 E A'' (2) + 6 5 -20.6714371734 -562.4984023544 A1 A' (1) + 7 99 -20.6646505507 -562.3137289634 A'' (2) + 8 6 -20.6646505507 -562.3137289628 A' (1) + 9 7 -20.6646501569 -562.3137182470 A' (1) + 10 8 -11.3933861373 -310.0297984054 A1 A' (1) + 11 100 -11.3908710550 -309.9613595384 A'' (2) + 12 9 -11.3908710550 -309.9613595377 A' (1) + 13 10 -11.3908707561 -309.9613514035 A' (1) + 14 11 -4.1115095229 -111.8798619798 A1 A' (1) + 15 12 -2.7004195143 -73.4821507447 A1 A' (1) + 16 13 -2.6891790240 -73.1762814531 E A' (1) + 17 101 -2.6891790240 -73.1762814529 E A'' (2) + 18 14 -1.5156474620 -41.2428641882 A1 A' (1) + 19 15 -1.5083251823 -41.0436148286 A1 A' (1) + 20 102 -1.5081920943 -41.0399933192 E A'' (2) + 21 16 -1.5081920943 -41.0399933186 E A' (1) + 22 17 -0.8357763932 -22.7426318719 A1 A' (1) + 23 103 -0.8054739647 -21.9180608715 E A'' (2) + 24 18 -0.8054739647 -21.9180608710 E A' (1) + 25 19 -0.8040284419 -21.8787261965 A1 A' (1) + 26 20 -0.7026894015 -19.1211507155 A1 A' (1) + 27 104 -0.6566709876 -17.8689260107 E A'' (2) + 28 21 -0.6566709876 -17.8689260105 E A' (1) + 29 22 -0.6430305749 -17.4977515125 E A' (1) + 30 105 -0.6430305749 -17.4977515121 E A'' (2) + 31 23 -0.6370630481 -17.3353668505 A1 A' (1) + 32 106 -0.6340432879 -17.2531950000 A2 A'' (2) + 33 107 -0.6308676140 -17.1667805191 E A'' (2) + 34 24 -0.6308676140 -17.1667805188 E A' (1) + 35 108 -0.6185905984 -16.8327059405 E A'' (2) + 36 25 -0.6185905984 -16.8327059403 E A' (1) + 37 26 -0.5997279539 -16.3194272901 A1 A' (1) + 38 27 -0.4878932477 -13.2762502225 E A' (1) + 39 109 -0.4878932477 -13.2762502214 E A'' (2) + 40 28 -0.3284768413 -8.9383092662 E A' (1) + 41 110 -0.3284768412 -8.9383092630 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0271036132 0.7375268093 A1 A' (1) + 43 30 0.0882579800 2.4016217331 A1 A' (1) + 44 31 0.1118178772 3.0427191271 E A' (1) + 45 111 0.1118178772 3.0427191272 E A'' (2) + 46 32 0.1160071895 3.1567161114 E A' (1) + 47 112 0.1160071895 3.1567161117 E A'' (2) + 48 33 0.1339029288 3.6436839344 A1 A' (1) + 49 113 0.1429538623 3.8899723555 A2 A'' (2) + 50 34 0.1586446603 4.3169406752 E A' (1) + 51 114 0.1586446603 4.3169406766 E A'' (2) + 52 115 0.1954069230 5.3172927007 E A'' (2) + 53 35 0.1954069230 5.3172927011 E A' (1) + 54 36 0.2582533379 7.0274305920 A1 A' (1) + 55 37 0.3039258356 8.2702424385 A1 A' (1) + 56 38 0.3652912116 9.9400792115 E A' (1) + 57 116 0.3652912116 9.9400792117 E A'' (2) + 58 39 0.3976855664 10.8215744189 E A' (1) + 59 117 0.3976855664 10.8215744191 E A'' (2) + 60 40 0.4009852094 10.9113622712 A1 A' (1) + 61 41 0.5201984288 14.1553188904 A1 A' (1) + 62 42 0.5377240916 14.6322164199 A1 A' (1) + 63 43 0.5397989771 14.6886769256 E A' (1) + 64 118 0.5397989772 14.6886769263 E A'' (2) + 65 44 0.6547642447 17.8170409004 E A' (1) + 66 119 0.6547642448 17.8170409009 E A'' (2) + 67 45 0.6717879684 18.2802799717 A1 A' (1) + 68 120 0.7207563930 19.6127785476 E A'' (2) + 69 46 0.7207563930 19.6127785478 E A' (1) + 70 121 0.7724092132 21.0183232411 A2 A'' (2) + 71 47 0.7812714753 21.2594776529 A1 A' (1) + 72 122 0.7959291847 21.6583342034 E A'' (2) + 73 48 0.7959291847 21.6583342035 E A' (1) + 74 49 0.8319946965 22.6397266729 A1 A' (1) + 75 50 0.8673767790 23.6025220853 E A' (1) + 76 123 0.8673767790 23.6025220857 E A'' (2) + 77 51 0.9190802868 25.0094460586 A1 A' (1) + 78 52 0.9278602061 25.2483598088 E A' (1) + 79 124 0.9278602061 25.2483598089 E A'' (2) + 80 53 0.9950239483 27.0759781481 A1 A' (1) + 81 54 1.0145497133 27.6073012281 A1 A' (1) + 82 125 1.0210771747 27.7849224828 E A'' (2) + 83 55 1.0210771748 27.7849224831 E A' (1) + 84 56 1.1782029382 32.0605318744 A1 A' (1) + 85 57 1.2291038644 33.4456164914 E A' (1) + 86 126 1.2291038644 33.4456164916 E A'' (2) + 87 127 1.2475905205 33.9486639808 E A'' (2) + 88 58 1.2475905206 33.9486639811 E A' (1) + 89 128 1.2815256486 34.8720857614 E A'' (2) + 90 59 1.2815256486 34.8720857614 E A' (1) + 91 129 1.2883733690 35.0584217049 A2 A'' (2) + 92 60 1.3012019407 35.4075048886 A1 A' (1) + 93 130 1.3078214134 35.5876298987 E A'' (2) + 94 61 1.3078214134 35.5876298988 E A' (1) + 95 131 1.3199657265 35.9180934590 A2 A'' (2) + 96 62 1.3350114011 36.3275070789 A1 A' (1) + 97 132 1.3548663325 36.8677872281 E A'' (2) + 98 63 1.3548663325 36.8677872281 E A' (1) + 99 64 1.4091143062 38.3439496404 E A' (1) + 100 133 1.4091143062 38.3439496405 E A'' (2) + 101 65 1.4392003170 39.1626316150 E A' (1) + 102 134 1.4392003170 39.1626316153 E A'' (2) + 103 135 1.4538351549 39.5608657995 A2 A'' (2) + 104 66 1.4838782337 40.3783795351 E A' (1) + 105 136 1.4838782337 40.3783795352 E A'' (2) + 106 67 1.5491698289 42.1550541656 A1 A' (1) + 107 68 1.5700405983 42.7229766742 E A' (1) + 108 137 1.5700405984 42.7229766757 E A'' (2) + 109 69 1.5854777658 43.1430433567 A1 A' (1) + 110 138 1.6772400608 45.6400223486 E A'' (2) + 111 70 1.6772400608 45.6400223488 E A' (1) + 112 71 1.7006916293 46.2781719700 A1 A' (1) + 113 72 1.7942106045 48.8229526586 A1 A' (1) + 114 73 1.7989276177 48.9513091141 E A' (1) + 115 139 1.7989276177 48.9513091146 E A'' (2) + 116 74 2.1049311202 57.2780877414 A1 A' (1) + 117 140 2.1105196521 57.4301594263 E A'' (2) + 118 75 2.1105196521 57.4301594264 E A' (1) + 119 76 2.1195284234 57.6753005561 A1 A' (1) + 120 77 2.1884299999 59.5502077710 E A' (1) + 121 141 2.1884299999 59.5502077717 E A'' (2) + 122 78 2.3147179989 62.9866789307 A1 A' (1) + 123 79 2.4057379649 65.4634581241 E A' (1) + 124 142 2.4057379650 65.4634581247 E A'' (2) + 125 80 2.8527978250 77.6285753791 A1 A' (1) + 126 143 2.9360257098 79.8933212612 E A'' (2) + 127 81 2.9360257098 79.8933212612 E A' (1) + 128 144 2.9365360389 79.9072080235 A2 A'' (2) + 129 145 2.9395366294 79.9888582416 E A'' (2) + 130 82 2.9395366294 79.9888582422 E A' (1) + 131 83 2.9410747945 80.0307138403 E A' (1) + 132 146 2.9410747945 80.0307138409 E A'' (2) + 133 84 2.9548920973 80.4067017641 A1 A' (1) + 134 85 3.0634399423 83.3604387923 A1 A' (1) + 135 86 3.0730143099 83.6209705797 E A' (1) + 136 147 3.0730143099 83.6209705797 E A'' (2) + 137 148 3.2382655829 88.1176863270 A2 A'' (2) + 138 149 3.3005052710 89.8113143442 E A'' (2) + 139 87 3.3005052711 89.8113143444 E A' (1) + 140 88 3.4883029036 94.9215477256 E A' (1) + 141 150 3.4883029036 94.9215477258 E A'' (2) + 142 89 3.4923578999 95.0318897845 A1 A' (1) + 143 90 3.5698880484 97.1415923794 E A' (1) + 144 151 3.5698880484 97.1415923798 E A'' (2) + 145 152 3.7419448297 101.8234954220 E A'' (2) + 146 91 3.7419448297 101.8234954221 E A' (1) + 147 92 3.8396597105 104.4824525074 A1 A' (1) + 148 153 3.8526070520 104.8347675810 E A'' (2) + 149 93 3.8526070520 104.8347675813 E A' (1) + 150 94 3.8593964609 105.0195167889 A1 A' (1) + 151 154 3.9405067130 107.2266389582 A2 A'' (2) + 152 95 4.1623702635 113.2638530927 E A' (1) + 153 155 4.1623702635 113.2638530928 E A'' (2) + 154 96 4.2863625422 116.6378545277 A1 A' (1) + 155 97 4.4878747813 122.1212813247 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.41/ 0.75 seconds. +--executable xvscf finished with status 0 in 0.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11927991 AO integrals were read. + 12759506 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7653293 AO integrals were read. + 8131714 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14798817 AO integrals were read. + 15827284 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3548412 1 79 1.4838782 1 + 2 -31.9223383 1 80 1.5491698 1 + 3 -27.4084595 1 81 1.5700406 1 + 4 -27.3987007 1 82 1.5854778 1 + 5 -20.6714372 1 83 1.6772401 1 + 6 -20.6646506 1 84 1.7006916 1 + 7 -20.6646502 1 85 1.7942106 1 + 8 -11.3933861 1 86 1.7989276 1 + 9 -11.3908711 1 87 2.1049311 1 + 10 -11.3908708 1 88 2.1105197 1 + 11 -4.1115095 1 89 2.1195284 1 + 12 -2.7004195 1 90 2.1884300 1 + 13 -2.6891790 1 91 2.3147180 1 + 14 -1.5156475 1 92 2.4057380 1 + 15 -1.5083252 1 93 2.8527978 1 + 16 -1.5081921 1 94 2.9360257 1 + 17 -0.8357764 1 95 2.9395366 1 + 18 -0.8054740 1 96 2.9410748 1 + 19 -0.8040284 1 97 2.9548921 1 + 20 -0.7026894 1 98 3.0634399 1 + 21 -0.6566710 1 99 3.0730143 1 + 22 -0.6430306 1 100 3.3005053 1 + 23 -0.6370630 1 101 3.4883029 1 + 24 -0.6308676 1 102 3.4923579 1 + 25 -0.6185906 1 103 3.5698880 1 + 26 -0.5997280 1 104 3.7419448 1 + 27 -0.4878932 1 105 3.8396597 1 + 28 -0.3284768 1 106 3.8526071 1 + 29 -27.3987007 2 107 3.8593965 1 + 30 -20.6646506 2 108 4.1623703 1 + 31 -11.3908711 2 109 4.2863625 1 + 32 -2.6891790 2 110 4.4878748 1 + 33 -1.5081921 2 111 0.1118179 2 + 34 -0.8054740 2 112 0.1160072 2 + 35 -0.6566710 2 113 0.1429539 2 + 36 -0.6430306 2 114 0.1586447 2 + 37 -0.6340433 2 115 0.1954069 2 + 38 -0.6308676 2 116 0.3652912 2 + 39 -0.6185906 2 117 0.3976856 2 + 40 -0.4878932 2 118 0.5397990 2 + 41 -0.3284768 2 119 0.6547642 2 + 42 0.0271036 1 120 0.7207564 2 + 43 0.0882580 1 121 0.7724092 2 + 44 0.1118179 1 122 0.7959292 2 + 45 0.1160072 1 123 0.8673768 2 + 46 0.1339029 1 124 0.9278602 2 + 47 0.1586447 1 125 1.0210772 2 + 48 0.1954069 1 126 1.2291039 2 + 49 0.2582533 1 127 1.2475905 2 + 50 0.3039258 1 128 1.2815256 2 + 51 0.3652912 1 129 1.2883734 2 + 52 0.3976856 1 130 1.3078214 2 + 53 0.4009852 1 131 1.3199657 2 + 54 0.5201984 1 132 1.3548663 2 + 55 0.5377241 1 133 1.4091143 2 + 56 0.5397990 1 134 1.4392003 2 + 57 0.6547642 1 135 1.4538352 2 + 58 0.6717880 1 136 1.4838782 2 + 59 0.7207564 1 137 1.5700406 2 + 60 0.7812715 1 138 1.6772401 2 + 61 0.7959292 1 139 1.7989276 2 + 62 0.8319947 1 140 2.1105197 2 + 63 0.8673768 1 141 2.1884300 2 + 64 0.9190803 1 142 2.4057380 2 + 65 0.9278602 1 143 2.9360257 2 + 66 0.9950239 1 144 2.9365360 2 + 67 1.0145497 1 145 2.9395366 2 + 68 1.0210772 1 146 2.9410748 2 + 69 1.1782029 1 147 3.0730143 2 + 70 1.2291039 1 148 3.2382656 2 + 71 1.2475905 1 149 3.3005053 2 + 72 1.2815256 1 150 3.4883029 2 + 73 1.3012019 1 151 3.5698880 2 + 74 1.3078214 1 152 3.7419448 2 + 75 1.3350114 1 153 3.8526071 2 + 76 1.3548663 1 154 3.9405067 2 + 77 1.4091143 1 155 4.1623703 2 + 78 1.4392003 1 +------------------------------------------------------------------------ + -261.35484117585611 -31.922338319254273 -27.408459491462033 -27.398700723776159 -20.671437173399692 -20.664650550723355 -20.664650156926388 -11.393386137267523 -11.390871055006150 -11.390870756077488 -4.1115095228803167 -2.7004195143088561 -2.6891790239919993 -1.5156474620169142 -1.5083251823441639 -1.5081920942901295 -0.83577639319394892 -0.80547396465575105 -0.80402844187856792 -0.70268940150723935 -0.65667098757234754 -0.64303057493699378 -0.63706304805098046 -0.63086761398554825 -0.61859059838587260 -0.59972795392985589 -0.48789324774004594 -0.32847684128315235 -27.398700723766254 -20.664650550747467 -11.390871055030836 -2.6891790239861111 -1.5081920943122578 -0.80547396467468368 -0.65667098758165754 -0.64303057492057525 -0.63404328792624121 -0.63086761399643143 -0.61859059839271535 -0.48789324769900233 -0.32847684116803572 2.7103613161387218E-002 8.8257980045613693E-002 0.11181787718501335 0.11600718952607378 0.13390292881605043 0.15864466027665280 0.19540692301080856 0.25825333790374350 0.30392583563149006 0.36529121159937039 0.39768556636299690 0.40098520941714033 0.52019842880918254 0.53772409159844547 0.53979897712879532 0.65476424474676487 0.67178796840184651 0.72075639299593042 0.78127147526549856 0.79592918467744223 0.83199469648792168 0.86737677898814214 0.91908028676587283 0.92786020606231734 0.99502394825210960 1.0145497133411376 1.0210771747500640 1.1782029382007206 1.2291038643554277 1.2475905205584843 1.2815256486139530 1.3012019406765263 1.3078214134002193 1.3350114011090235 1.3548663324525037 1.4091143061976725 1.4392003169906209 1.4838782336628060 1.5491698288891815 1.5700405983104628 1.5854777657766510 1.6772400608212616 1.7006916292969445 1.7942106044710013 1.7989276176999727 2.1049311201657939 2.1105196520958378 2.1195284233914435 2.1884299998889887 2.3147179988897442 2.4057379649480697 2.8527978250115669 2.9360257097858566 2.9395366294442313 2.9410747944661813 2.9548920972591888 3.0634399422820766 3.0730143098734510 3.3005052710544756 3.4883029036138304 3.4923578999111218 3.5698880483736786 3.7419448296827280 3.8396597104792853 3.8526070519918507 3.8593964608546241 4.1623702634936812 4.2863625422186509 4.4878747812824979 0.11181787719172157 0.11600718954042213 0.14295386229697857 0.15864466033016811 0.19540692299752696 0.36529121160826877 0.39768556636998120 0.53979897715704872 0.65476424476452511 0.72075639298671967 0.77240921316514799 0.79592918467434082 0.86737677900390420 0.92786020606833375 1.0210771747372374 1.2291038643640810 1.2475905205466651 1.2815256486135791 1.2883733689518448 1.3078214133973876 1.3199657265139100 1.3548663324511980 1.4091143062030203 1.4392003170008631 1.4538351548685631 1.4838782336648124 1.5700405983663186 1.6772400608133211 1.7989276177193116 2.1105196520910918 2.1884299999114636 2.4057379649670376 2.9360257097853384 2.9365360389387498 2.9395366294248975 2.9410747944866662 3.0730143098756177 3.2382655828884128 3.3005052710476948 3.4883029036220781 3.5698880483875004 3.7419448296789719 3.8526070519806908 3.9405067130163483 4.1623702634975501 + @CHECKOUT-I, Total execution time (CPU/WALL): 215.05/ 26.61 seconds. +--executable xvtran finished with status 0 in 26.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774998 + PPPH 15380653 + PPHH 5495148 + PHPH 2843882 + PHHH 2033961 + HHHH 189862 + + TOTAL 36718504 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.82/ 4.19 seconds. +--executable xintprc finished with status 0 in 4.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98375 1.98363 1.98363 1.98353 1.96594 1.96594 1.96593 + 1.96488 1.95365 1.94299 1.94299 1.94240 1.94240 1.94051 1.93910 + 1.93910 1.93513 1.93409 1.93409 1.91740 1.90814 1.90814 1.87600 + 1.87600 0.12187 0.12187 0.10109 0.10109 0.08524 0.07696 0.06965 + 0.06675 0.06675 0.02710 0.02561 0.02561 0.02349 0.02349 0.02340 + 0.02133 0.01716 0.01716 0.01250 0.01214 0.01214 0.01172 0.01156 + 0.00927 0.00927 0.00923 0.00865 0.00865 0.00826 0.00800 0.00800 + 0.00789 0.00786 0.00786 0.00769 0.00769 0.00699 0.00687 0.00659 + 0.00659 0.00589 0.00565 0.00565 0.00521 0.00521 0.00491 0.00486 + 0.00486 0.00473 0.00473 0.00446 0.00443 0.00443 0.00430 0.00379 + 0.00379 0.00353 0.00328 0.00328 0.00313 0.00313 0.00281 0.00267 + 0.00258 0.00258 0.00239 0.00239 0.00235 0.00231 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00195 0.00195 0.00171 0.00153 0.00140 + 0.00140 0.00134 0.00130 0.00130 0.00119 0.00119 0.00115 0.00112 + 0.00112 0.00112 0.00099 0.00096 0.00091 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00043 + 0.00043 0.00038 0.00033 0.00028 0.00021 0.00021 0.00021 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 379.25/ 19.17 seconds. +--executable xdens finished with status 0 in 19.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.38/ 4.67 seconds. +--executable xanti finished with status 0 in 4.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.29/ 8.60 seconds. +--executable xbcktrn finished with status 0 in 8.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3445824564 + FE#1 y 0.0000000000 + C #2 x 1.3926944909 + C #2 y -0.0000000000 + C #3 x -0.0727220329 + C #3 y 1.4720638344 + C #3 z -2.5496893531 + C #4 x -0.0363610164 + C #4 y -1.4720638344 + O #5 x -1.7301581591 + O #5 y 0.0000000000 + O #6 x 0.0679761741 + O #6 y -1.7280648468 + O #6 z 2.9930961134 + O #7 x 0.0339880870 + O #7 y 1.7280648468 + + + FE#1 0.3445824564 0.0000000000 0.0000000000 + C #2 1.3926944909 -0.0000000000 0.0000000000 + C #3 1 -0.0363610164 0.7360319172 -1.2748446766 + C #3 2 -0.0363610164 0.7360319172 1.2748446766 + C #4 -0.0363610164 -1.4720638344 0.0000000000 + O #5 -1.7301581591 0.0000000000 0.0000000000 + O #6 1 0.0339880870 -0.8640324234 1.4965480567 + O #6 2 0.0339880870 -0.8640324234 -1.4965480567 + O #7 0.0339880870 1.7280648468 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -40.1512547553 + FE#1 y -0.0000000009 + C #2 x 3.9817511813 + C #2 y 0.0000000003 + C #3 x -7.1166031533 + C #3 y 2.2268605897 + C #3 z -3.8570356825 + C #4 x -3.5583015770 + C #4 y -2.2268605892 + O #5 x 57.8135498020 + O #5 y -0.0000000000 + O #6 x -7.3127609985 + O #6 y 55.1558838030 + O #6 z -95.5327930830 + O #7 x -3.6563804991 + O #7 y -55.1558838029 + + + FE#1 -40.1512547553 -0.0000000009 0.0000000000 + C #2 3.9817511813 0.0000000003 0.0000000000 + C #3 1 -3.5583015767 1.1134302949 -1.9285178412 + C #3 2 -3.5583015767 1.1134302949 1.9285178412 + C #4 -3.5583015770 -2.2268605892 0.0000000000 + O #5 57.8135498020 -0.0000000000 0.0000000000 + O #6 1 -3.6563804993 27.5779419015 -47.7663965415 + O #6 2 -3.6563804993 27.5779419015 47.7663965415 + O #7 -3.6563804991 -55.1558838029 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1059192549 + FE#1 y 0.0000000000 + C #2 x 0.7197211658 + C #2 y -0.0000000000 + C #3 x -0.0617411898 + C #3 y 0.7152841626 + C #3 z -1.2389085115 + C #4 x -0.0308705949 + C #4 y -0.7152841626 + O #5 x -0.7835889315 + O #5 y 0.0000000000 + O #6 x 0.0337068637 + O #6 y -0.7846645454 + O #6 z 1.3590788596 + O #7 x 0.0168534318 + O #7 y 0.7846645454 + + + FE#1 0.1059192549 0.0000000000 0.0000000000 + C #2 0.7197211658 -0.0000000000 0.0000000000 + C #3 1 -0.0308705949 0.3576420813 -0.6194542558 + C #3 2 -0.0308705949 0.3576420813 0.6194542558 + C #4 -0.0308705949 -0.7152841626 0.0000000000 + O #5 -0.7835889315 0.0000000000 0.0000000000 + O #6 1 0.0168534318 -0.3923322727 0.6795394298 + O #6 2 0.0168534318 -0.3923322727 -0.6795394298 + O #7 0.0168534318 0.7846645454 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.74253819 -4.42909105 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.45 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 21.5241844027 + FE#1 y 0.0000000009 + C #2 x 2.2640175168 + C #2 y -0.0000000003 + C #3 x 2.6335668430 + C #3 y 2.6681525587 + C #3 z -4.6213757943 + C #4 x 1.3167834218 + C #4 y -2.6681525592 + O #5 x -33.5345524966 + O #5 y 0.0000000000 + O #6 x 3.8640002083 + O #6 y -31.8763907675 + O #6 z 55.2115283711 + O #7 x 1.9320001040 + O #7 y 31.8763907674 + + + FE#1 21.5241844027 0.0000000009 0.0000000000 + C #2 2.2640175168 -0.0000000003 0.0000000000 + C #3 1 1.3167834215 1.3340762793 -2.3106878972 + C #3 2 1.3167834215 1.3340762793 2.3106878972 + C #4 1.3167834218 -2.6681525592 0.0000000000 + O #5 -33.5345524966 0.0000000000 0.0000000000 + O #6 1 1.9320001041 -15.9381953837 27.6057641855 + O #6 2 1.9320001041 -15.9381953837 -27.6057641855 + O #7 1.9320001040 31.8763907674 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.41 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0054790372 + FE#1 y 0.0000000000 + C #2 x 0.0281192100 + C #2 y 0.0000000000 + C #3 x -0.0007918824 + C #3 y 0.0179192500 + C #3 z -0.0310370515 + C #4 x -0.0003959412 + C #4 y -0.0179192500 + O #5 x -0.0217962487 + O #5 y -0.0000000000 + O #6 x 0.0002292663 + O #6 y -0.0181871593 + O #6 z 0.0315010840 + O #7 x 0.0001146332 + O #7 y 0.0181871593 + + + FE#1 -0.0054790372 0.0000000000 0.0000000000 + C #2 0.0281192100 0.0000000000 0.0000000000 + C #3 1 -0.0003959412 0.0089596250 -0.0155185257 + C #3 2 -0.0003959412 0.0089596250 0.0155185257 + C #4 -0.0003959412 -0.0179192500 0.0000000000 + O #5 -0.0217962487 -0.0000000000 0.0000000000 + O #6 1 0.0001146332 -0.0090935797 0.0157505420 + O #6 2 0.0001146332 -0.0090935797 -0.0157505420 + O #7 0.0001146332 0.0181871593 0.0000000000 + + + Molecular gradient norm 0.675E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.38970275 -0.99052576 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 86.82/ 51.34 seconds. +--executable xvdint finished with status 0 in 51.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + -0.005479037248365 0.000000000004887 0.000000000000000 + 0.028119210018604 0.000000000002226 0.000000000000000 + -0.000395941195920 0.008959624997385 -0.015518525725233 + -0.000395941195920 0.008959624997385 0.015518525725233 + -0.000395941213107 -0.017919250001064 0.000000000000000 + -0.021796248656581 -0.000000000000964 0.000000000000000 + 0.000114633161961 -0.009093579653925 0.015750541988129 + 0.000114633161961 -0.009093579653925 -0.015750541988129 + 0.000114633167077 0.018187159307708 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .31822E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.376941292433100 0.028119210018636 + [rFeCE] 3.495275967157309 0.017919923852100 + [aCAxC] 1.613207827618359 -0.000954654188496 + [rFeCE] 3.495275967157309 0.017919923852100 + [aCAxC] 1.613207827618359 -0.000954654188496 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.495275967157309 0.017919923852100 + [aCAxC] 1.613207827618359 -0.000954654188496 + [dnC ] -2.094395102393196 -0.000000000010957 + [rFeOA] 5.548539420923543 -0.021796248656549 + [aCAxC] 1.613207827618359 -0.000954654188496 + [d0 ] 0.000000000000000 0.000000000000404 + [rFeOE] 5.666911890178166 -0.018181049340542 + [aCAxO] 1.603776068340582 0.002749179103311 + [d0 ] 0.000000000000000 0.000000000000404 + [rFeOE] 5.666911890178167 -0.018181049340542 + [aCAxO] 1.603776068340582 0.002749179103311 + [d0 ] 0.000000000000000 0.000000000000404 + [rFeOE] 5.666911890178167 -0.018181049340542 + [aCAxO] 1.603776068340582 0.002749179103311 + [d0 ] -0.000000000000000 0.000000000000404 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 0.000000 + aCAxC 0.000000 0.000000 0.250000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 0.000000 0.000000 0.000000 0.000000 + + aCAxO + rFeCA 0.000000 + rFeCE 0.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.000000 0.000000 1.000000 0.000000 0.000000 + rFeCE 0.000000 0.000000 0.000000 0.000000 0.000000 + aCAxC 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 1.000000 0.000000 0.000000 0.000000 + + 6 + rFeCA 0.000000 + rFeCE 1.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.00191 0.00476 0.02812 -0.02180 -0.03149 0.03104 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.04531. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0281192100 -0.0148800451 1.7870003657 1.7721203207 + rFeCE 0.0179199239 -0.0094828153 1.8496203785 1.8401375633 + aCAxC -0.0009546542 0.2187906236 92.4300000000 92.6487906236 + rFeOA -0.0217962487 0.0115340780 2.9361606009 2.9476946789 + rFeOE -0.0181810493 0.0096209969 2.9988006137 3.0084216107 + aCAxO 0.0027491791 -0.6300654390 91.8896000000 91.2595345610 +-------------------------------------------------------------------------- + Minimum force: 0.000954654 / RMS force: 0.017916054 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303347483 0.0390251444 0.0390251444 + Rotational constants (in MHz): + 909.4130043526 1169.9445597059 1169.9445597059 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.69976778 0.00000000 -0.00000000 + C 6 2.64905431 0.00000000 -0.00000000 + C 6 -0.86046910 1.73682038 -3.00826114 + C 6 -0.86046910 -3.47364076 0.00000000 + C 6 -0.86046910 1.73682038 3.00826114 + O 8 4.87056789 0.00000000 -0.00000000 + O 8 -0.82473325 2.84185966 -4.92224532 + O 8 -0.82473325 -5.68371932 0.00000000 + O 8 -0.82473325 2.84185966 4.92224532 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77212 0.00000 + C [ 3] 1.84014 2.61303 0.00000 + C [ 4] 1.84014 2.61303 3.18381 0.00000 + C [ 5] 1.84014 2.61303 3.18381 3.18381 0.00000 + O [ 6] 2.94769 1.17557 3.54632 3.54632 3.54632 + O [ 7] 3.00842 3.52497 1.16968 4.23723 4.23723 + O [ 8] 3.00842 3.52497 4.23723 1.16968 4.23723 + O [ 9] 3.00842 3.52497 4.23723 4.23723 1.16968 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.25786 0.00000 + O [ 8] 4.25786 5.20948 0.00000 + O [ 9] 4.25786 5.20948 5.20948 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303347483 0.0390251444 0.0390251444 + Rotational constants (in MHz): + 909.4130043526 1169.9445597059 1169.9445597059 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.50/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.699767775314900 0.000000000000000 -0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.649054307099564 0.000000000000000 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.860469097331754 1.736820380538334 -3.008261142713507 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.860469097331754 -3.473640761076668 0.000000000000001 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.870567894265191 0.000000000000000 -0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.824733250718769 2.841859662304004 -4.922245323091069 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.824733250718769 -5.683719324608009 0.000000000000002 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 577.2848779260 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.72/ 0.07 SECONDS. + @TWOEL-I, 11923458 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14789689 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7650301 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34363448. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 51.20/ 17.87 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.10/ 17.95 seconds. +--executable xvmol finished with status 0 in 17.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.45/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.073069708397725 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.213325812488165 0.3730063138D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.211417334829093 0.8666311255D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.214607205629363 0.1165743554D+00 + current occupation vector + 28 13 + 28 13 + 4 -1713.214731692717578 0.2475258869D-01 + current occupation vector + 28 13 + 28 13 + 5 -1713.214757430652298 0.1320279893D-01 + current occupation vector + 28 13 + 28 13 + 6 -1713.214764342121725 0.1630490584D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.214765408895801 0.9370410218D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.214765556936072 0.4504518977D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.214765601740510 0.2725988959D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.214765620964045 0.1548779717D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.214765632791114 0.1712358805D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.214765639355392 0.1696517796D-03 + current occupation vector + 28 13 + 28 13 + 13 -1713.214765641258509 0.9374108917D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.214765641438589 0.4463821783D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.214765641515896 0.3632118284D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.214765641529993 0.6594132739D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.214765641525901 0.4156956453D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.214765641521353 0.2162228573D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.214765641526810 0.4910136042D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.214765641528174 0.1338506141D-05 + current occupation vector + 28 13 + 28 13 + 21 -1713.214765641544545 0.1580809328D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.214765641533177 0.3530378576D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.214765641546364 0.9902813980D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.214765641551367 0.6010604475D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.214765641524082 0.1186167176D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.214765641547274 0.6825696897D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.214765641531358 0.3417556460D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.214765641533631 0.1446988085D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.214765641542726 0.2377039010D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.214765641526810 0.1235560987D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.214765641537269 0.2508241170D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.214765641535905 0.1860629872D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.214765641535905 0.1806850669D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.214765641535450 0.4286002664D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.214765641549093 0.5069660247D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.214765641552731 0.1825428697D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.214765641538634 0.2077329420D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000554 + E(SCF)= -1713.214765641536815 0.9835909864D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3663866620 -7112.1409553321 A1 A' (1) + 2 2 -31.9349490926 -868.9941436172 A1 A' (1) + 3 3 -27.4209027424 -746.1606976981 A1 A' (1) + 4 4 -27.4111751539 -745.8959965585 E A' (1) + 5 98 -27.4111751539 -745.8959965585 E A'' (2) + 6 5 -20.6713510964 -562.4960600805 A1 A' (1) + 7 99 -20.6668930941 -562.3747516706 A'' (2) + 8 6 -20.6668930941 -562.3747516705 A' (1) + 9 7 -20.6668927092 -562.3747411962 A' (1) + 10 8 -11.4032854734 -310.2991730370 A1 A' (1) + 11 100 -11.4002953395 -310.2178073562 A'' (2) + 12 9 -11.4002953395 -310.2178073561 A' (1) + 13 10 -11.4002952776 -310.2178056713 A' (1) + 14 11 -4.1236822310 -112.2110982081 A1 A' (1) + 15 12 -2.7123979503 -73.8081005581 A1 A' (1) + 16 13 -2.7011934751 -73.5032112896 E A' (1) + 17 101 -2.7011934751 -73.5032112896 E A'' (2) + 18 14 -1.4974360624 -40.7473068119 A1 A' (1) + 19 102 -1.4959445002 -40.7067193402 E A'' (2) + 20 15 -1.4959445002 -40.7067193401 E A' (1) + 21 16 -1.4958006340 -40.7028045422 A1 A' (1) + 22 17 -0.8411518887 -22.8889065422 A1 A' (1) + 23 103 -0.8070625426 -21.9612882738 E A'' (2) + 24 18 -0.8070625426 -21.9612882737 E A' (1) + 25 19 -0.8037981908 -21.8724607454 A1 A' (1) + 26 20 -0.7020314986 -19.1032482661 A1 A' (1) + 27 104 -0.6515193732 -17.7287434564 E A'' (2) + 28 21 -0.6515193732 -17.7287434564 E A' (1) + 29 22 -0.6382990778 -17.3690009310 E A' (1) + 30 105 -0.6382990778 -17.3690009309 E A'' (2) + 31 23 -0.6346793293 -17.2705025667 A1 A' (1) + 32 106 -0.6293535981 -17.1255820527 E A'' (2) + 33 24 -0.6293535981 -17.1255820527 E A' (1) + 34 107 -0.6276671293 -17.0796909022 A2 A'' (2) + 35 108 -0.6135775830 -16.6962948558 E A'' (2) + 36 25 -0.6135775830 -16.6962948557 E A' (1) + 37 26 -0.6010730637 -16.3560295865 A1 A' (1) + 38 27 -0.4964431101 -13.5089038055 E A' (1) + 39 109 -0.4964431101 -13.5089038054 E A'' (2) + 40 28 -0.3379774139 -9.1968329896 E A' (1) + 41 110 -0.3379774139 -9.1968329892 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0202854365 0.5519947908 A1 A' (1) + 43 30 0.0868583489 2.3635358326 A1 A' (1) + 44 111 0.1036508190 2.8204821751 E A'' (2) + 45 31 0.1036508190 2.8204821752 E A' (1) + 46 32 0.1117021823 3.0395709094 E A' (1) + 47 112 0.1117021823 3.0395709095 E A'' (2) + 48 33 0.1294457137 3.5223969458 A1 A' (1) + 49 113 0.1311041492 3.5675252687 A2 A'' (2) + 50 34 0.1490939925 4.0570537914 E A' (1) + 51 114 0.1490939925 4.0570537915 E A'' (2) + 52 115 0.1853744816 5.0442960919 E A'' (2) + 53 35 0.1853744816 5.0442960919 E A' (1) + 54 36 0.2519684215 6.8564093233 A1 A' (1) + 55 37 0.2979556186 8.1077845747 A1 A' (1) + 56 116 0.3606528532 9.8138630633 E A'' (2) + 57 38 0.3606528532 9.8138630634 E A' (1) + 58 117 0.3926559909 10.6847127124 E A'' (2) + 59 39 0.3926559909 10.6847127124 E A' (1) + 60 40 0.3931696957 10.6986913323 A1 A' (1) + 61 41 0.5175986703 14.0845758647 A1 A' (1) + 62 118 0.5344506244 14.5431408494 E A'' (2) + 63 42 0.5344506244 14.5431408496 E A' (1) + 64 43 0.5352840829 14.5658204080 A1 A' (1) + 65 119 0.6446391216 17.5415222922 E A'' (2) + 66 44 0.6446391216 17.5415222928 E A' (1) + 67 45 0.6624160976 18.0252584028 A1 A' (1) + 68 120 0.7198046641 19.5868806867 E A'' (2) + 69 46 0.7198046641 19.5868806867 E A' (1) + 70 121 0.7731216701 21.0377101799 A2 A'' (2) + 71 47 0.7753401057 21.0980768819 A1 A' (1) + 72 122 0.7952235298 21.6391323586 E A'' (2) + 73 48 0.7952235298 21.6391323586 E A' (1) + 74 49 0.8195747324 22.3017622683 A1 A' (1) + 75 123 0.8690330567 23.6475916940 E A'' (2) + 76 50 0.8690330567 23.6475916941 E A' (1) + 77 51 0.8975984158 24.4248946311 A1 A' (1) + 78 124 0.9163469753 24.9350688729 E A'' (2) + 79 52 0.9163469753 24.9350688732 E A' (1) + 80 53 0.9878403484 26.8805024586 A1 A' (1) + 81 125 1.0179900631 27.7009179057 E A'' (2) + 82 54 1.0179900632 27.7009179058 E A' (1) + 83 55 1.0188796188 27.7251239455 A1 A' (1) + 84 56 1.1775283921 32.0421765415 A1 A' (1) + 85 126 1.2263194949 33.3698499456 E A'' (2) + 86 57 1.2263194949 33.3698499458 E A' (1) + 87 127 1.2471435196 33.9365004672 E A'' (2) + 88 58 1.2471435196 33.9365004673 E A' (1) + 89 59 1.2830535773 34.9136628151 E A' (1) + 90 128 1.2830535773 34.9136628151 E A'' (2) + 91 129 1.2889278280 35.0735093020 A2 A'' (2) + 92 130 1.2897401898 35.0956147915 E A'' (2) + 93 60 1.2897401898 35.0956147915 E A' (1) + 94 61 1.2913030367 35.1381420169 A1 A' (1) + 95 131 1.3167668273 35.8310469867 A2 A'' (2) + 96 62 1.3217390891 35.9663491089 A1 A' (1) + 97 132 1.3547524708 36.8646888961 E A'' (2) + 98 63 1.3547524708 36.8646888961 E A' (1) + 99 64 1.4016104724 38.1397599410 E A' (1) + 100 133 1.4016104724 38.1397599411 E A'' (2) + 101 65 1.4315189875 38.9536120122 E A' (1) + 102 134 1.4315189875 38.9536120122 E A'' (2) + 103 135 1.4364312012 39.0872801449 A2 A'' (2) + 104 136 1.4775349142 40.2057690369 E A'' (2) + 105 66 1.4775349142 40.2057690370 E A' (1) + 106 67 1.5360937395 41.7992356842 A1 A' (1) + 107 68 1.5685361795 42.6820393574 A1 A' (1) + 108 137 1.5712155203 42.7549479273 E A'' (2) + 109 69 1.5712155204 42.7549479300 E A' (1) + 110 138 1.6733844766 45.5351065678 E A'' (2) + 111 70 1.6733844766 45.5351065679 E A' (1) + 112 71 1.7007483824 46.2797162993 A1 A' (1) + 113 139 1.7785067305 48.3956285244 E A'' (2) + 114 72 1.7785067306 48.3956285245 E A' (1) + 115 73 1.7974118638 48.9100633524 A1 A' (1) + 116 74 2.1008475976 57.1669694425 A1 A' (1) + 117 75 2.1107970026 57.4377065176 E A' (1) + 118 140 2.1107970026 57.4377065176 E A'' (2) + 119 76 2.1170206151 57.6070596231 A1 A' (1) + 120 77 2.1755405648 59.1994684103 E A' (1) + 121 141 2.1755405648 59.1994684104 E A'' (2) + 122 78 2.2986093825 62.5483411940 A1 A' (1) + 123 142 2.3991438763 65.2840238491 E A'' (2) + 124 79 2.3991438763 65.2840238494 E A' (1) + 125 80 2.8258626225 76.8956312566 A1 A' (1) + 126 143 2.9328499676 79.8069049232 A2 A'' (2) + 127 144 2.9330397667 79.8120696197 E A'' (2) + 128 81 2.9330397667 79.8120696197 E A' (1) + 129 145 2.9351688351 79.8700045156 E A'' (2) + 130 82 2.9351688351 79.8700045156 E A' (1) + 131 83 2.9376110718 79.9364611541 E A' (1) + 132 146 2.9376110718 79.9364611542 E A'' (2) + 133 84 2.9491429191 80.2502586744 A1 A' (1) + 134 85 3.0516304295 83.0390856118 E A' (1) + 135 147 3.0516304295 83.0390856119 E A'' (2) + 136 86 3.0539638913 83.1025823363 A1 A' (1) + 137 148 3.2234379377 87.7142055884 A2 A'' (2) + 138 149 3.2822668555 89.3150218269 E A'' (2) + 139 87 3.2822668555 89.3150218269 E A' (1) + 140 88 3.4630447586 94.2342386568 E A' (1) + 141 150 3.4630447586 94.2342386568 E A'' (2) + 142 89 3.4675548211 94.3569636977 A1 A' (1) + 143 90 3.5507650368 96.6212287795 E A' (1) + 144 151 3.5507650368 96.6212287796 E A'' (2) + 145 152 3.7306825915 101.5170343397 E A'' (2) + 146 91 3.7306825915 101.5170343397 E A' (1) + 147 92 3.8094154889 103.6594653997 A1 A' (1) + 148 93 3.8223291130 104.0108629752 A1 A' (1) + 149 153 3.8249452063 104.0820504927 E A'' (2) + 150 94 3.8249452063 104.0820504927 E A' (1) + 151 154 3.9308676076 106.9643455663 A2 A'' (2) + 152 155 4.1545617994 113.0513739826 E A'' (2) + 153 95 4.1545617994 113.0513739827 E A' (1) + 154 96 4.2837172454 116.5658723414 A1 A' (1) + 155 97 4.4794525588 121.8921009983 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 97.25/ 11.66 seconds. +--executable xvscf finished with status 0 in 11.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11923458 AO integrals were read. + 7477525 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7650301 AO integrals were read. + 5301407 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14789689 AO integrals were read. + 10289809 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4974361 1 70 2.1008476 1 + 2 -1.4959445 1 71 2.1107970 1 + 3 -1.4958006 1 72 2.1170206 1 + 4 -0.8411519 1 73 2.1755406 1 + 5 -0.8070625 1 74 2.2986094 1 + 6 -0.8037982 1 75 2.3991439 1 + 7 -0.7020315 1 76 2.8258626 1 + 8 -0.6515194 1 77 2.9330398 1 + 9 -0.6382991 1 78 2.9351688 1 + 10 -0.6346793 1 79 2.9376111 1 + 11 -0.6293536 1 80 2.9491429 1 + 12 -0.6135776 1 81 3.0516304 1 + 13 -0.6010731 1 82 3.0539639 1 + 14 -0.4964431 1 83 3.2822669 1 + 15 -0.3379774 1 84 3.4630448 1 + 16 -1.4959445 2 85 3.4675548 1 + 17 -0.8070625 2 86 3.5507650 1 + 18 -0.6515194 2 87 3.7306826 1 + 19 -0.6382991 2 88 3.8094155 1 + 20 -0.6293536 2 89 3.8223291 1 + 21 -0.6276671 2 90 3.8249452 1 + 22 -0.6135776 2 91 4.1545618 1 + 23 -0.4964431 2 92 4.2837172 1 + 24 -0.3379774 2 93 4.4794526 1 + 25 0.0202854 1 94 0.1036508 2 + 26 0.0868583 1 95 0.1117022 2 + 27 0.1036508 1 96 0.1311041 2 + 28 0.1117022 1 97 0.1490940 2 + 29 0.1294457 1 98 0.1853745 2 + 30 0.1490940 1 99 0.3606529 2 + 31 0.1853745 1 100 0.3926560 2 + 32 0.2519684 1 101 0.5344506 2 + 33 0.2979556 1 102 0.6446391 2 + 34 0.3606529 1 103 0.7198047 2 + 35 0.3926560 1 104 0.7731217 2 + 36 0.3931697 1 105 0.7952235 2 + 37 0.5175987 1 106 0.8690331 2 + 38 0.5344506 1 107 0.9163470 2 + 39 0.5352841 1 108 1.0179901 2 + 40 0.6446391 1 109 1.2263195 2 + 41 0.6624161 1 110 1.2471435 2 + 42 0.7198047 1 111 1.2830536 2 + 43 0.7753401 1 112 1.2889278 2 + 44 0.7952235 1 113 1.2897402 2 + 45 0.8195747 1 114 1.3167668 2 + 46 0.8690331 1 115 1.3547525 2 + 47 0.8975984 1 116 1.4016105 2 + 48 0.9163470 1 117 1.4315190 2 + 49 0.9878403 1 118 1.4364312 2 + 50 1.0179901 1 119 1.4775349 2 + 51 1.0188796 1 120 1.5712155 2 + 52 1.1775284 1 121 1.6733845 2 + 53 1.2263195 1 122 1.7785067 2 + 54 1.2471435 1 123 2.1107970 2 + 55 1.2830536 1 124 2.1755406 2 + 56 1.2897402 1 125 2.3991439 2 + 57 1.2913030 1 126 2.9328500 2 + 58 1.3217391 1 127 2.9330398 2 + 59 1.3547525 1 128 2.9351688 2 + 60 1.4016105 1 129 2.9376111 2 + 61 1.4315190 1 130 3.0516304 2 + 62 1.4775349 1 131 3.2234379 2 + 63 1.5360937 1 132 3.2822669 2 + 64 1.5685362 1 133 3.4630448 2 + 65 1.5712155 1 134 3.5507650 2 + 66 1.6733845 1 135 3.7306826 2 + 67 1.7007484 1 136 3.8249452 2 + 68 1.7785067 1 137 3.9308676 2 + 69 1.7974119 1 138 4.1545618 2 +------------------------------------------------------------------------ + -1.4974360624342373 -1.4959445002031351 -1.4958006340185834 -0.84115188874294422 -0.80706254257281895 -0.80379819077506831 -0.70203149855697844 -0.65151937318932207 -0.63829907784032847 -0.63467932933793036 -0.62935359812374403 -0.61357758296527931 -0.60107306365575008 -0.49644311011111103 -0.33797741388049779 -1.4959445002060936 -0.80706254257549614 -0.65151937319054809 -0.63829907783820783 -0.62935359812448499 -0.62766712927102797 -0.61357758296688225 -0.49644311010836883 -0.33797741386526220 2.0285436526466860E-002 8.6858348870959209E-002 0.10365081898608772 0.11170218230685353 0.12944571373029798 0.14909399245624474 0.18537448161895281 0.25196842154358834 0.29795561862777803 0.36065285322568075 0.39265599089114245 0.39316969574877758 0.51759867029390239 0.53445062442413793 0.53528408291006468 0.64463912161132864 0.66241609762519893 0.71980466405568877 0.77534010571204515 0.79522352981944111 0.81957473240163659 0.86903305673524300 0.89759841578199639 0.91634697533340770 0.98784034841080581 1.0179900631502798 1.0188796187972256 1.1775283920893052 1.2263194948699201 1.2471435196224183 1.2830535773167577 1.2897401898173710 1.2913030366883789 1.3217390891233021 1.3547524708399770 1.4016104723670570 1.4315189874600582 1.4775349141923493 1.5360937395113692 1.5685361795105344 1.5712155204146643 1.6733844765824575 1.7007483823584753 1.7785067305518742 1.7974118637581322 2.1008475975706005 2.1107970026094578 2.1170206150960400 2.1755405647750523 2.2986093824986784 2.3991438762874466 2.8258626224993098 2.9330397667219996 2.9351688350999203 2.9376110717741772 2.9491429191493683 3.0516304294837497 3.0539638913135390 3.2822668555300853 3.4630447585678783 3.4675548211071319 3.5507650367949788 3.7306825914528665 3.8094154889489604 3.8223291130135730 3.8249452063018827 4.1545617994071193 4.2837172453856178 4.4794525587532901 0.10365081898520748 0.11170218231038219 0.13110414917983454 0.14909399246260657 0.18537448161734885 0.36065285322006690 0.39265599088773651 0.53445062441940028 0.64463912158817760 0.71980466405512988 0.77312167009708532 0.79522352981929589 0.86903305673256159 0.91634697532196452 1.0179900631459007 1.2263194948633369 1.2471435196210237 1.2830535773168794 1.2889278279767209 1.2897401898160661 1.3167668273244419 1.3547524708388299 1.4016104723679677 1.4315189874612295 1.4364312012481206 1.4775349141910772 1.5712155203148512 1.6733844765777031 1.7785067305467390 2.1107970026104552 2.1755405647770263 2.3991438762753319 2.9328499676073974 2.9330397667212842 2.9351688350991969 2.9376110717757209 3.0516304294883057 3.2234379376842597 3.2822668555290400 3.4630447585692070 3.5507650367980328 3.7306825914525721 3.8249452063015963 3.9308676076474272 4.1545617994058537 + @CHECKOUT-I, Total execution time (CPU/WALL): 155.43/ 21.81 seconds. +--executable xvtran finished with status 0 in 21.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774922 + PPPH 8991998 + PPHH 1877969 + PHPH 988420 + PHHH 412557 + HHHH 22875 + + TOTAL 23068741 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.214765641537 a.u. + E2(AA) = -0.275089487378 a.u. + E2(AB) = -1.221628841701 a.u. + E2(TOT) = -1.771807816456 a.u. + Total MP2 energy = -1714.986573457993 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07294 [ 15 15 30 30]-0.07294 [ 23 23 94 94]-0.05071 +[ 14 14 27 27]-0.05071 [ 24 15 97 30]-0.05009 [ 15 24 30 97]-0.05009 +[ 24 14 97 27] 0.04788 [ 14 24 27 97] 0.04788 [ 23 15 94 30] 0.04788 +[ 15 23 30 94] 0.04788 [ 15 15 28 30]-0.04680 [ 15 15 30 28]-0.04680 +[ 24 24 97 95]-0.04680 [ 24 24 95 97]-0.04680 [ 23 24 94 97] 0.04390 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6901433237. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.41/ 3.05 seconds. +--executable xintprc finished with status 0 in 3.08 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.771807816456 a.u. + The total correlation energy is -1.421673297893 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.11053209E+00. + Largest element of DIIS residual : 0.11053209E+00. + The total correlation energy is -1.734340791171 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.97578469E-01. + Largest element of DIIS residual : 0.18882221E-01. + The total correlation energy is -1.606630646558 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.42844782E-01. + Largest element of DIIS residual : 0.20497059E-01. + The total correlation energy is -1.611251518275 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10608706E-01. + Largest element of DIIS residual : 0.68982544E-02. + The total correlation energy is -1.630523070612 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.41597913E-02. + Largest element of DIIS residual : 0.34650304E-02. + The total correlation energy is -1.631713750053 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35150408E-02. + Largest element of DIIS residual : -0.26024685E-02. + The total correlation energy is -1.632729589267 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.16662428E-02. + Largest element of DIIS residual : -0.92366199E-03. + The total correlation energy is -1.634676609618 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79652110E-03. + Largest element of DIIS residual : -0.40202272E-03. + The total correlation energy is -1.634147132287 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.32323050E-03. + Largest element of DIIS residual : -0.16714247E-03. + The total correlation energy is -1.634082700456 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.20159104E-03. + Largest element of DIIS residual : 0.12167498E-03. + The total correlation energy is -1.634258582597 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.89915272E-04. + Largest element of DIIS residual : 0.85929672E-04. + The total correlation energy is -1.634151131214 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.53942763E-04. + Largest element of DIIS residual : 0.34577788E-04. + The total correlation energy is -1.634200560244 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28034756E-04. + Largest element of DIIS residual : -0.22192180E-04. + The total correlation energy is -1.634217259067 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.14699705E-04. + Largest element of DIIS residual : 0.13007073E-04. + The total correlation energy is -1.634203333738 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13846252E-04. + Largest element of DIIS residual : -0.73537630E-05. + The total correlation energy is -1.634205091193 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.10546546E-04. + Largest element of DIIS residual : -0.47002664E-05. + The total correlation energy is -1.634210499694 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.43254481E-05. + Largest element of DIIS residual : -0.32550151E-05. + The total correlation energy is -1.634203897794 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24997723E-05. + Largest element of DIIS residual : -0.21982352E-05. + The total correlation energy is -1.634206766096 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21160339E-05. + Largest element of DIIS residual : -0.17760258E-05. + The total correlation energy is -1.634206037619 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.92943213E-06. + Largest element of DIIS residual : -0.97930713E-06. + The total correlation energy is -1.634205159498 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.99462196E-06. + Largest element of DIIS residual : -0.64004676E-06. + The total correlation energy is -1.634204958003 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.45997096E-06. + Largest element of DIIS residual : -0.40640422E-06. + The total correlation energy is -1.634205127594 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.23280355E-06. + Largest element of DIIS residual : -0.15884365E-06. + The total correlation energy is -1.634204669464 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.10395190E-06. + Largest element of DIIS residual : 0.18145045E-06. + The total correlation energy is -1.634204883283 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.20068125E-06. + Largest element of DIIS residual : -0.66462185E-07. + The total correlation energy is -1.634204765714 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.48052037E-07. + Largest element of DIIS residual : 0.58640204E-07. + The total correlation energy is -1.634204731958 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.65321380E-07. + Largest element of DIIS residual : 0.38635830E-07. + The total correlation energy is -1.634204741485 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29307174E-07. + Largest element of DIIS residual : 0.28398214E-07. + The total correlation energy is -1.634204766017 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.23803672E-07. + Largest element of DIIS residual : 0.19271422E-07. + The total correlation energy is -1.634204747070 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.19237545E-07. + Largest element of DIIS residual : 0.23188369E-07. + The total correlation energy is -1.634204768684 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.77783296E-08. + Largest element of DIIS residual : 0.71556619E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.634204763667 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 27 ] 0.12680 [ 23 94 ] 0.12680 [ 13 25 ] 0.07472 +[ 13 33 ] 0.07383 [ 8 27 ]-0.06377 [ 18 94 ]-0.06377 +[ 13 32 ]-0.06293 [ 10 32 ] 0.05965 [ 21 96 ] 0.05239 +[ 10 33 ]-0.05076 [ 13 29 ] 0.04298 [ 13 36 ] 0.04295 +[ 11 27 ] 0.03923 [ 20 94 ] 0.03923 [ 13 39 ]-0.03820 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3104220659. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05453 [ 15 15 30 30]-0.05453 [ 14 14 27 27]-0.04866 +[ 23 23 94 94]-0.04866 [ 23 14 94 27]-0.03439 [ 14 23 27 94]-0.03439 +[ 15 15 30 28]-0.03392 [ 15 15 28 30]-0.03392 [ 24 24 97 95]-0.03392 +[ 24 24 95 97]-0.03392 [ 24 14 97 27] 0.03232 [ 14 24 27 97] 0.03232 +[ 23 15 94 30] 0.03232 [ 15 23 30 94] 0.03232 [ 21 21 96 96]-0.02890 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6842580717. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.771807816456 -1714.986573457993 DIIS + 1 -1.421673297893 -1714.636438939430 DIIS + 2 -1.734340791171 -1714.949106432708 DIIS + 3 -1.606630646558 -1714.821396288095 DIIS + 4 -1.611251518275 -1714.826017159812 DIIS + 5 -1.630523070612 -1714.845288712149 DIIS + 6 -1.631713750053 -1714.846479391590 DIIS + 7 -1.632729589267 -1714.847495230804 DIIS + 8 -1.634676609618 -1714.849442251155 DIIS + 9 -1.634147132287 -1714.848912773824 DIIS + 10 -1.634082700456 -1714.848848341993 DIIS + 11 -1.634258582597 -1714.849024224134 DIIS + 12 -1.634151131214 -1714.848916772751 DIIS + 13 -1.634200560244 -1714.848966201781 DIIS + 14 -1.634217259067 -1714.848982900604 DIIS + 15 -1.634203333738 -1714.848968975274 DIIS + 16 -1.634205091193 -1714.848970732730 DIIS + 17 -1.634210499694 -1714.848976141231 DIIS + 18 -1.634203897794 -1714.848969539330 DIIS + 19 -1.634206766096 -1714.848972407633 DIIS + 20 -1.634206037619 -1714.848971679156 DIIS + 21 -1.634205159498 -1714.848970801035 DIIS + 22 -1.634204958003 -1714.848970599540 DIIS + 23 -1.634205127594 -1714.848970769131 DIIS + 24 -1.634204669464 -1714.848970311001 DIIS + 25 -1.634204883283 -1714.848970524820 DIIS + 26 -1.634204765714 -1714.848970407251 DIIS + 27 -1.634204731958 -1714.848970373495 DIIS + 28 -1.634204741485 -1714.848970383022 DIIS + 29 -1.634204766017 -1714.848970407554 DIIS + 30 -1.634204747070 -1714.848970388607 DIIS + 31 -1.634204763667 -1714.848970405204 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.848970405204 + E(CCSD + T(CCSD)) = -1714.981881952343 + E(CCSD(T)) = -1714.947537043641 + @CHECKOUT-I, Total execution time (CPU/WALL): 29476.62/ 941.32 seconds. +--executable xvcc finished with status 0 in 941.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.69344721E-01. + Largest element of DIIS residual : -0.69344721E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.65340386E-01. + Largest element of DIIS residual : -0.74259123E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.82972461E-02. + Largest element of DIIS residual : 0.24461316E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17111544E-02. + Largest element of DIIS residual : -0.15728835E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.75776325E-03. + Largest element of DIIS residual : -0.57038171E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43053156E-03. + Largest element of DIIS residual : 0.37412149E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.21905422E-03. + Largest element of DIIS residual : -0.14906048E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.84813480E-04. + Largest element of DIIS residual : 0.66714850E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.57336218E-04. + Largest element of DIIS residual : -0.56708000E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.25050976E-04. + Largest element of DIIS residual : 0.24889886E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.23039694E-04. + Largest element of DIIS residual : -0.13851092E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.83587233E-05. + Largest element of DIIS residual : -0.40492103E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.56816275E-05. + Largest element of DIIS residual : -0.40727290E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.27081926E-05. + Largest element of DIIS residual : -0.33850654E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.16862591E-05. + Largest element of DIIS residual : -0.13452003E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.12425773E-05. + Largest element of DIIS residual : -0.89517549E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54689527E-06. + Largest element of DIIS residual : 0.34192765E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.38510019E-06. + Largest element of DIIS residual : -0.34361309E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.18494762E-06. + Largest element of DIIS residual : -0.13643639E-06. + Convergence information after 20 iterations: + Largest element of residual vector : -0.19073284E-06. + Largest element of DIIS residual : 0.13737445E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.48771068E-07. + Largest element of DIIS residual : -0.38720593E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.30648782E-07. + Largest element of DIIS residual : -0.18081299E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.14992709E-07. + Largest element of DIIS residual : 0.11888543E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88995800E-08. + Largest element of DIIS residual : -0.86057299E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2065.41/ 71.88 seconds. +--executable xlambda finished with status 0 in 71.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.214765641536815 0.0000000000D+00 + + + calling reload -8981958689694 -8981958689849 -8981958659205 -8981958635180 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000554 + E(SCF)= -1713.214765641536815 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3663866620 -7112.1409553321 A1 A' (1) + 2 2 -31.9349490926 -868.9941436172 A1 A' (1) + 3 3 -27.4209027424 -746.1606976981 A1 A' (1) + 4 4 -27.4111751539 -745.8959965585 E A' (1) + 5 98 -27.4111751539 -745.8959965585 E A'' (2) + 6 5 -20.6713510964 -562.4960600805 A1 A' (1) + 7 99 -20.6668930941 -562.3747516706 A'' (2) + 8 6 -20.6668930941 -562.3747516705 A' (1) + 9 7 -20.6668927092 -562.3747411962 A' (1) + 10 8 -11.4032854734 -310.2991730370 A1 A' (1) + 11 100 -11.4002953395 -310.2178073562 A'' (2) + 12 9 -11.4002953395 -310.2178073561 A' (1) + 13 10 -11.4002952776 -310.2178056713 A' (1) + 14 11 -4.1236822310 -112.2110982081 A1 A' (1) + 15 12 -2.7123979503 -73.8081005581 A1 A' (1) + 16 13 -2.7011934751 -73.5032112896 E A' (1) + 17 101 -2.7011934751 -73.5032112896 E A'' (2) + 18 14 -1.4974360624 -40.7473068119 A1 A' (1) + 19 102 -1.4959445002 -40.7067193402 E A'' (2) + 20 15 -1.4959445002 -40.7067193401 E A' (1) + 21 16 -1.4958006340 -40.7028045422 A1 A' (1) + 22 17 -0.8411518887 -22.8889065422 A1 A' (1) + 23 103 -0.8070625426 -21.9612882738 E A'' (2) + 24 18 -0.8070625426 -21.9612882737 E A' (1) + 25 19 -0.8037981908 -21.8724607454 A1 A' (1) + 26 20 -0.7020314986 -19.1032482661 A1 A' (1) + 27 104 -0.6515193732 -17.7287434564 E A'' (2) + 28 21 -0.6515193732 -17.7287434564 E A' (1) + 29 22 -0.6382990778 -17.3690009310 E A' (1) + 30 105 -0.6382990778 -17.3690009309 E A'' (2) + 31 23 -0.6346793293 -17.2705025667 A1 A' (1) + 32 106 -0.6293535981 -17.1255820527 E A'' (2) + 33 24 -0.6293535981 -17.1255820527 E A' (1) + 34 107 -0.6276671293 -17.0796909022 A2 A'' (2) + 35 108 -0.6135775830 -16.6962948558 E A'' (2) + 36 25 -0.6135775830 -16.6962948557 E A' (1) + 37 26 -0.6010730637 -16.3560295865 A1 A' (1) + 38 27 -0.4964431101 -13.5089038055 E A' (1) + 39 109 -0.4964431101 -13.5089038054 E A'' (2) + 40 28 -0.3379774139 -9.1968329896 E A' (1) + 41 110 -0.3379774139 -9.1968329892 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0202854365 0.5519947908 A1 A' (1) + 43 30 0.0868583489 2.3635358326 A1 A' (1) + 44 111 0.1036508190 2.8204821751 E A'' (2) + 45 31 0.1036508190 2.8204821752 E A' (1) + 46 32 0.1117021823 3.0395709094 E A' (1) + 47 112 0.1117021823 3.0395709095 E A'' (2) + 48 33 0.1294457137 3.5223969458 A1 A' (1) + 49 113 0.1311041492 3.5675252687 A2 A'' (2) + 50 34 0.1490939925 4.0570537914 E A' (1) + 51 114 0.1490939925 4.0570537915 E A'' (2) + 52 115 0.1853744816 5.0442960919 E A'' (2) + 53 35 0.1853744816 5.0442960919 E A' (1) + 54 36 0.2519684215 6.8564093233 A1 A' (1) + 55 37 0.2979556186 8.1077845747 A1 A' (1) + 56 116 0.3606528532 9.8138630633 E A'' (2) + 57 38 0.3606528532 9.8138630634 E A' (1) + 58 117 0.3926559909 10.6847127124 E A'' (2) + 59 39 0.3926559909 10.6847127124 E A' (1) + 60 40 0.3931696957 10.6986913323 A1 A' (1) + 61 41 0.5175986703 14.0845758647 A1 A' (1) + 62 118 0.5344506244 14.5431408494 E A'' (2) + 63 42 0.5344506244 14.5431408496 E A' (1) + 64 43 0.5352840829 14.5658204080 A1 A' (1) + 65 119 0.6446391216 17.5415222922 E A'' (2) + 66 44 0.6446391216 17.5415222928 E A' (1) + 67 45 0.6624160976 18.0252584028 A1 A' (1) + 68 120 0.7198046641 19.5868806867 E A'' (2) + 69 46 0.7198046641 19.5868806867 E A' (1) + 70 121 0.7731216701 21.0377101799 A2 A'' (2) + 71 47 0.7753401057 21.0980768819 A1 A' (1) + 72 122 0.7952235298 21.6391323586 E A'' (2) + 73 48 0.7952235298 21.6391323586 E A' (1) + 74 49 0.8195747324 22.3017622683 A1 A' (1) + 75 123 0.8690330567 23.6475916940 E A'' (2) + 76 50 0.8690330567 23.6475916941 E A' (1) + 77 51 0.8975984158 24.4248946311 A1 A' (1) + 78 124 0.9163469753 24.9350688729 E A'' (2) + 79 52 0.9163469753 24.9350688732 E A' (1) + 80 53 0.9878403484 26.8805024586 A1 A' (1) + 81 125 1.0179900631 27.7009179057 E A'' (2) + 82 54 1.0179900632 27.7009179058 E A' (1) + 83 55 1.0188796188 27.7251239455 A1 A' (1) + 84 56 1.1775283921 32.0421765415 A1 A' (1) + 85 126 1.2263194949 33.3698499456 E A'' (2) + 86 57 1.2263194949 33.3698499458 E A' (1) + 87 127 1.2471435196 33.9365004672 E A'' (2) + 88 58 1.2471435196 33.9365004673 E A' (1) + 89 59 1.2830535773 34.9136628151 E A' (1) + 90 128 1.2830535773 34.9136628151 E A'' (2) + 91 129 1.2889278280 35.0735093020 A2 A'' (2) + 92 130 1.2897401898 35.0956147915 E A'' (2) + 93 60 1.2897401898 35.0956147915 E A' (1) + 94 61 1.2913030367 35.1381420169 A1 A' (1) + 95 131 1.3167668273 35.8310469867 A2 A'' (2) + 96 62 1.3217390891 35.9663491089 A1 A' (1) + 97 132 1.3547524708 36.8646888961 E A'' (2) + 98 63 1.3547524708 36.8646888961 E A' (1) + 99 64 1.4016104724 38.1397599410 E A' (1) + 100 133 1.4016104724 38.1397599411 E A'' (2) + 101 65 1.4315189875 38.9536120122 E A' (1) + 102 134 1.4315189875 38.9536120122 E A'' (2) + 103 135 1.4364312012 39.0872801449 A2 A'' (2) + 104 136 1.4775349142 40.2057690369 E A'' (2) + 105 66 1.4775349142 40.2057690370 E A' (1) + 106 67 1.5360937395 41.7992356842 A1 A' (1) + 107 68 1.5685361795 42.6820393574 A1 A' (1) + 108 137 1.5712155203 42.7549479273 E A'' (2) + 109 69 1.5712155204 42.7549479300 E A' (1) + 110 138 1.6733844766 45.5351065678 E A'' (2) + 111 70 1.6733844766 45.5351065679 E A' (1) + 112 71 1.7007483824 46.2797162993 A1 A' (1) + 113 139 1.7785067305 48.3956285244 E A'' (2) + 114 72 1.7785067306 48.3956285245 E A' (1) + 115 73 1.7974118638 48.9100633524 A1 A' (1) + 116 74 2.1008475976 57.1669694425 A1 A' (1) + 117 75 2.1107970026 57.4377065176 E A' (1) + 118 140 2.1107970026 57.4377065176 E A'' (2) + 119 76 2.1170206151 57.6070596231 A1 A' (1) + 120 77 2.1755405648 59.1994684103 E A' (1) + 121 141 2.1755405648 59.1994684104 E A'' (2) + 122 78 2.2986093825 62.5483411940 A1 A' (1) + 123 142 2.3991438763 65.2840238491 E A'' (2) + 124 79 2.3991438763 65.2840238494 E A' (1) + 125 80 2.8258626225 76.8956312566 A1 A' (1) + 126 143 2.9328499676 79.8069049232 A2 A'' (2) + 127 144 2.9330397667 79.8120696197 E A'' (2) + 128 81 2.9330397667 79.8120696197 E A' (1) + 129 145 2.9351688351 79.8700045156 E A'' (2) + 130 82 2.9351688351 79.8700045156 E A' (1) + 131 83 2.9376110718 79.9364611541 E A' (1) + 132 146 2.9376110718 79.9364611542 E A'' (2) + 133 84 2.9491429191 80.2502586744 A1 A' (1) + 134 85 3.0516304295 83.0390856118 E A' (1) + 135 147 3.0516304295 83.0390856119 E A'' (2) + 136 86 3.0539638913 83.1025823363 A1 A' (1) + 137 148 3.2234379377 87.7142055884 A2 A'' (2) + 138 149 3.2822668555 89.3150218269 E A'' (2) + 139 87 3.2822668555 89.3150218269 E A' (1) + 140 88 3.4630447586 94.2342386568 E A' (1) + 141 150 3.4630447586 94.2342386568 E A'' (2) + 142 89 3.4675548211 94.3569636977 A1 A' (1) + 143 90 3.5507650368 96.6212287795 E A' (1) + 144 151 3.5507650368 96.6212287796 E A'' (2) + 145 152 3.7306825915 101.5170343397 E A'' (2) + 146 91 3.7306825915 101.5170343397 E A' (1) + 147 92 3.8094154889 103.6594653997 A1 A' (1) + 148 93 3.8223291130 104.0108629752 A1 A' (1) + 149 153 3.8249452063 104.0820504927 E A'' (2) + 150 94 3.8249452063 104.0820504927 E A' (1) + 151 154 3.9308676076 106.9643455663 A2 A'' (2) + 152 155 4.1545617994 113.0513739826 E A'' (2) + 153 95 4.1545617994 113.0513739827 E A' (1) + 154 96 4.2837172454 116.5658723414 A1 A' (1) + 155 97 4.4794525588 121.8921009983 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.93/ 0.72 seconds. +--executable xvscf finished with status 0 in 0.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11923458 AO integrals were read. + 12756973 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7650301 AO integrals were read. + 8131135 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14789689 AO integrals were read. + 15826001 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3663867 1 79 1.4775349 1 + 2 -31.9349491 1 80 1.5360937 1 + 3 -27.4209027 1 81 1.5685362 1 + 4 -27.4111752 1 82 1.5712155 1 + 5 -20.6713511 1 83 1.6733845 1 + 6 -20.6668931 1 84 1.7007484 1 + 7 -20.6668927 1 85 1.7785067 1 + 8 -11.4032855 1 86 1.7974119 1 + 9 -11.4002953 1 87 2.1008476 1 + 10 -11.4002953 1 88 2.1107970 1 + 11 -4.1236822 1 89 2.1170206 1 + 12 -2.7123980 1 90 2.1755406 1 + 13 -2.7011935 1 91 2.2986094 1 + 14 -1.4974361 1 92 2.3991439 1 + 15 -1.4959445 1 93 2.8258626 1 + 16 -1.4958006 1 94 2.9330398 1 + 17 -0.8411519 1 95 2.9351688 1 + 18 -0.8070625 1 96 2.9376111 1 + 19 -0.8037982 1 97 2.9491429 1 + 20 -0.7020315 1 98 3.0516304 1 + 21 -0.6515194 1 99 3.0539639 1 + 22 -0.6382991 1 100 3.2822669 1 + 23 -0.6346793 1 101 3.4630448 1 + 24 -0.6293536 1 102 3.4675548 1 + 25 -0.6135776 1 103 3.5507650 1 + 26 -0.6010731 1 104 3.7306826 1 + 27 -0.4964431 1 105 3.8094155 1 + 28 -0.3379774 1 106 3.8223291 1 + 29 -27.4111752 2 107 3.8249452 1 + 30 -20.6668931 2 108 4.1545618 1 + 31 -11.4002953 2 109 4.2837172 1 + 32 -2.7011935 2 110 4.4794526 1 + 33 -1.4959445 2 111 0.1036508 2 + 34 -0.8070625 2 112 0.1117022 2 + 35 -0.6515194 2 113 0.1311041 2 + 36 -0.6382991 2 114 0.1490940 2 + 37 -0.6293536 2 115 0.1853745 2 + 38 -0.6276671 2 116 0.3606529 2 + 39 -0.6135776 2 117 0.3926560 2 + 40 -0.4964431 2 118 0.5344506 2 + 41 -0.3379774 2 119 0.6446391 2 + 42 0.0202854 1 120 0.7198047 2 + 43 0.0868583 1 121 0.7731217 2 + 44 0.1036508 1 122 0.7952235 2 + 45 0.1117022 1 123 0.8690331 2 + 46 0.1294457 1 124 0.9163470 2 + 47 0.1490940 1 125 1.0179901 2 + 48 0.1853745 1 126 1.2263195 2 + 49 0.2519684 1 127 1.2471435 2 + 50 0.2979556 1 128 1.2830536 2 + 51 0.3606529 1 129 1.2889278 2 + 52 0.3926560 1 130 1.2897402 2 + 53 0.3931697 1 131 1.3167668 2 + 54 0.5175987 1 132 1.3547525 2 + 55 0.5344506 1 133 1.4016105 2 + 56 0.5352841 1 134 1.4315190 2 + 57 0.6446391 1 135 1.4364312 2 + 58 0.6624161 1 136 1.4775349 2 + 59 0.7198047 1 137 1.5712155 2 + 60 0.7753401 1 138 1.6733845 2 + 61 0.7952235 1 139 1.7785067 2 + 62 0.8195747 1 140 2.1107970 2 + 63 0.8690331 1 141 2.1755406 2 + 64 0.8975984 1 142 2.3991439 2 + 65 0.9163470 1 143 2.9328500 2 + 66 0.9878403 1 144 2.9330398 2 + 67 1.0179901 1 145 2.9351688 2 + 68 1.0188796 1 146 2.9376111 2 + 69 1.1775284 1 147 3.0516304 2 + 70 1.2263195 1 148 3.2234379 2 + 71 1.2471435 1 149 3.2822669 2 + 72 1.2830536 1 150 3.4630448 2 + 73 1.2897402 1 151 3.5507650 2 + 74 1.2913030 1 152 3.7306826 2 + 75 1.3217391 1 153 3.8249452 2 + 76 1.3547525 1 154 3.9308676 2 + 77 1.4016105 1 155 4.1545618 2 + 78 1.4315190 1 +------------------------------------------------------------------------ + -261.36638666199076 -31.934949092561808 -27.420902742418917 -27.411175153943457 -20.671351096411666 -20.666893094103724 -20.666892709182761 -11.403285473424104 -11.400295339491601 -11.400295277576584 -4.1236822310218040 -2.7123979502677180 -2.7011934751387656 -1.4974360624342373 -1.4959445002031351 -1.4958006340185834 -0.84115188874294422 -0.80706254257281895 -0.80379819077506831 -0.70203149855697844 -0.65151937318932207 -0.63829907784032847 -0.63467932933793036 -0.62935359812374403 -0.61357758296527931 -0.60107306365575008 -0.49644311011111103 -0.33797741388049779 -27.411175153942359 -20.666893094107088 -11.400295339495038 -2.7011934751382434 -1.4959445002060936 -0.80706254257549614 -0.65151937319054809 -0.63829907783820783 -0.62935359812448499 -0.62766712927102797 -0.61357758296688225 -0.49644311010836883 -0.33797741386526220 2.0285436526466860E-002 8.6858348870959209E-002 0.10365081898608772 0.11170218230685353 0.12944571373029798 0.14909399245624474 0.18537448161895281 0.25196842154358834 0.29795561862777803 0.36065285322568075 0.39265599089114245 0.39316969574877758 0.51759867029390239 0.53445062442413793 0.53528408291006468 0.64463912161132864 0.66241609762519893 0.71980466405568877 0.77534010571204515 0.79522352981944111 0.81957473240163659 0.86903305673524300 0.89759841578199639 0.91634697533340770 0.98784034841080581 1.0179900631502798 1.0188796187972256 1.1775283920893052 1.2263194948699201 1.2471435196224183 1.2830535773167577 1.2897401898173710 1.2913030366883789 1.3217390891233021 1.3547524708399770 1.4016104723670570 1.4315189874600582 1.4775349141923493 1.5360937395113692 1.5685361795105344 1.5712155204146643 1.6733844765824575 1.7007483823584753 1.7785067305518742 1.7974118637581322 2.1008475975706005 2.1107970026094578 2.1170206150960400 2.1755405647750523 2.2986093824986784 2.3991438762874466 2.8258626224993098 2.9330397667219996 2.9351688350999203 2.9376110717741772 2.9491429191493683 3.0516304294837497 3.0539638913135390 3.2822668555300853 3.4630447585678783 3.4675548211071319 3.5507650367949788 3.7306825914528665 3.8094154889489604 3.8223291130135730 3.8249452063018827 4.1545617994071193 4.2837172453856178 4.4794525587532901 0.10365081898520748 0.11170218231038219 0.13110414917983454 0.14909399246260657 0.18537448161734885 0.36065285322006690 0.39265599088773651 0.53445062441940028 0.64463912158817760 0.71980466405512988 0.77312167009708532 0.79522352981929589 0.86903305673256159 0.91634697532196452 1.0179900631459007 1.2263194948633369 1.2471435196210237 1.2830535773168794 1.2889278279767209 1.2897401898160661 1.3167668273244419 1.3547524708388299 1.4016104723679677 1.4315189874612295 1.4364312012481206 1.4775349141910772 1.5712155203148512 1.6733844765777031 1.7785067305467390 2.1107970026104552 2.1755405647770263 2.3991438762753319 2.9328499676073974 2.9330397667212842 2.9351688350991969 2.9376110717757209 3.0516304294883057 3.2234379376842597 3.2822668555290400 3.4630447585692070 3.5507650367980328 3.7306825914525721 3.8249452063015963 3.9308676076474272 4.1545617994058537 + @CHECKOUT-I, Total execution time (CPU/WALL): 213.84/ 27.00 seconds. +--executable xvtran finished with status 0 in 27.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774922 + PPPH 15379779 + PPHH 5493965 + PHPH 2843527 + PHHH 2032313 + HHHH 189603 + + TOTAL 36714109 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.68/ 3.60 seconds. +--executable xintprc finished with status 0 in 3.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98348 1.98337 1.98337 1.98322 1.96486 1.96479 1.96479 + 1.96325 1.95302 1.94169 1.94169 1.94107 1.94107 1.93889 1.93788 + 1.93788 1.93304 1.93178 1.93178 1.91617 1.90609 1.90609 1.87551 + 1.87551 0.12366 0.12366 0.10410 0.10410 0.08895 0.07972 0.07066 + 0.06935 0.06935 0.02863 0.02703 0.02703 0.02493 0.02340 0.02340 + 0.02132 0.01710 0.01710 0.01234 0.01207 0.01207 0.01165 0.01151 + 0.00944 0.00932 0.00932 0.00882 0.00882 0.00839 0.00803 0.00803 + 0.00800 0.00800 0.00791 0.00770 0.00770 0.00693 0.00686 0.00657 + 0.00657 0.00588 0.00565 0.00565 0.00517 0.00517 0.00486 0.00481 + 0.00481 0.00470 0.00470 0.00445 0.00440 0.00440 0.00430 0.00382 + 0.00382 0.00354 0.00330 0.00330 0.00313 0.00313 0.00283 0.00272 + 0.00260 0.00260 0.00243 0.00243 0.00235 0.00234 0.00223 0.00223 + 0.00205 0.00205 0.00204 0.00198 0.00198 0.00171 0.00155 0.00141 + 0.00141 0.00135 0.00131 0.00131 0.00123 0.00123 0.00119 0.00119 + 0.00114 0.00114 0.00102 0.00097 0.00093 0.00089 0.00089 0.00073 + 0.00073 0.00061 0.00061 0.00050 0.00050 0.00049 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 384.91/ 19.84 seconds. +--executable xdens finished with status 0 in 19.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.11/ 4.60 seconds. +--executable xanti finished with status 0 in 4.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 253.69/ 9.04 seconds. +--executable xbcktrn finished with status 0 in 9.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3525509441 + FE#1 y 0.0000000000 + C #2 x 1.2891470650 + C #2 y 0.0000000000 + C #3 x 0.0501467368 + C #3 y 1.4001100717 + C #3 z -2.4250617804 + C #4 x 0.0250733684 + C #4 y -1.4001100717 + O #5 x -1.6427053075 + O #5 y -0.0000000000 + O #6 x -0.0494752046 + O #6 y -1.6623933281 + O #6 z 2.8793497064 + O #7 x -0.0247376023 + O #7 y 1.6623933281 + + + FE#1 0.3525509441 0.0000000000 0.0000000000 + C #2 1.2891470650 0.0000000000 0.0000000000 + C #3 1 0.0250733684 0.7000550358 -1.2125308902 + C #3 2 0.0250733684 0.7000550358 1.2125308902 + C #4 0.0250733684 -1.4001100717 0.0000000000 + O #5 -1.6427053075 -0.0000000000 0.0000000000 + O #6 1 -0.0247376023 -0.8311966640 1.4396748532 + O #6 2 -0.0247376023 -0.8311966640 -1.4396748532 + O #7 -0.0247376023 1.6623933281 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -40.3201421518 + FE#1 y -0.0000000002 + C #2 x 5.3780459357 + C #2 y -0.0000000001 + C #3 x -9.9723930758 + C #3 y 3.1432633396 + C #3 z -5.4442918051 + C #4 x -4.9861965380 + C #4 y -3.1432633391 + O #5 x 56.8269530802 + O #5 y 0.0000000000 + O #6 x -4.6175115002 + O #6 y 54.4472267934 + O #6 z -94.3053631373 + O #7 x -2.3087557501 + O #7 y -54.4472267935 + + + FE#1 -40.3201421518 -0.0000000002 0.0000000000 + C #2 5.3780459357 -0.0000000001 0.0000000000 + C #3 1 -4.9861965379 1.5716316698 -2.7221459026 + C #3 2 -4.9861965379 1.5716316698 2.7221459026 + C #4 -4.9861965380 -3.1432633391 0.0000000000 + O #5 56.8269530802 0.0000000000 0.0000000000 + O #6 1 -2.3087557501 27.2236133967 -47.1526815687 + O #6 2 -2.3087557501 27.2236133967 47.1526815687 + O #7 -2.3087557501 -54.4472267935 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1023486232 + FE#1 y 0.0000000000 + C #2 x 0.6991973341 + C #2 y 0.0000000000 + C #3 x -0.0030512107 + C #3 y 0.7015647532 + C #3 z -1.2151457974 + C #4 x -0.0015256053 + C #4 y -0.7015647532 + O #5 x -0.7673825931 + O #5 y -0.0000000000 + O #6 x -0.0197243655 + O #6 y -0.7740559337 + O #6 z 1.3407042050 + O #7 x -0.0098621827 + O #7 y 0.7740559337 + + + FE#1 0.1023486232 0.0000000000 0.0000000000 + C #2 0.6991973341 0.0000000000 0.0000000000 + C #3 1 -0.0015256053 0.3507823766 -0.6075728987 + C #3 2 -0.0015256053 0.3507823766 0.6075728987 + C #4 -0.0015256053 -0.7015647532 0.0000000000 + O #5 -0.7673825931 -0.0000000000 0.0000000000 + O #6 1 -0.0098621827 -0.3870279668 0.6703521025 + O #6 2 -0.0098621827 -0.3870279668 -0.6703521025 + O #7 -0.0098621827 0.7740559337 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.86472621 -4.73966209 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.63 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 21.4671219178 + FE#1 y 0.0000000002 + C #2 x 1.6319068852 + C #2 y 0.0000000001 + C #3 x 4.4673584567 + C #3 y 2.2882793218 + C #3 z -3.9634160479 + C #4 x 2.2336792285 + C #4 y -2.2882793223 + O #5 x -33.1154664795 + O #5 y -0.0000000000 + O #6 x 2.2102666609 + O #6 y -31.5769048840 + O #6 z 54.6928036049 + O #7 x 1.1051333305 + O #7 y 31.5769048841 + + + FE#1 21.4671219178 0.0000000002 0.0000000000 + C #2 1.6319068852 0.0000000001 0.0000000000 + C #3 1 2.2336792283 1.1441396609 -1.9817080239 + C #3 2 2.2336792283 1.1441396609 1.9817080239 + C #4 2.2336792285 -2.2882793223 0.0000000000 + O #5 -33.1154664795 -0.0000000000 0.0000000000 + O #6 1 1.1051333305 -15.7884524420 27.3464018024 + O #6 2 1.1051333305 -15.7884524420 -27.3464018024 + O #7 1.1051333305 31.5769048841 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.92 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0027845170 + FE#1 y 0.0000000000 + C #2 x -0.0263914767 + C #2 y -0.0000000000 + C #3 x -0.0077825550 + C #3 y -0.0269502585 + C #3 z 0.0466792170 + C #4 x -0.0038912775 + C #4 y 0.0269502585 + O #5 x 0.0305443255 + O #5 y 0.0000000000 + O #6 x 0.0031576445 + O #6 y 0.0238503906 + O #6 z -0.0413100883 + O #7 x 0.0015788222 + O #7 y -0.0238503906 + + + FE#1 0.0027845170 0.0000000000 0.0000000000 + C #2 -0.0263914767 -0.0000000000 0.0000000000 + C #3 1 -0.0038912775 -0.0134751292 0.0233396085 + C #3 2 -0.0038912775 -0.0134751292 -0.0233396085 + C #4 -0.0038912775 0.0269502585 0.0000000000 + O #5 0.0305443255 0.0000000000 0.0000000000 + O #6 1 0.0015788222 0.0119251953 -0.0206550442 + O #6 2 0.0015788222 0.0119251953 0.0206550442 + O #7 0.0015788222 -0.0238503906 0.0000000000 + + + Molecular gradient norm 0.906E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.48186114 -1.22476907 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 87.50/ 51.29 seconds. +--executable xvdint finished with status 0 in 51.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.002784516960368 0.000000000000447 0.000000000000000 + -0.026391476728073 -0.000000000000578 0.000000000000000 + -0.003891277482918 -0.013475129249269 0.023339608497706 + -0.003891277482918 -0.013475129249269 -0.023339608497706 + -0.003891277484083 0.026950258498998 0.000000000000000 + 0.030544325483281 0.000000000000154 0.000000000000000 + 0.001578822244604 0.011925195308638 -0.020655044164493 + 0.001578822244604 0.011925195308638 0.020655044164493 + 0.001578822244949 -0.023850390617888 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .44620E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.348822082414464 -0.026391476728053 + [rFeCE] 3.477356043305210 -0.026741634117267 + [aCAxC] 1.617026444372343 0.013385881685987 + [rFeCE] 3.477356043305209 -0.026741634117267 + [aCAxC] 1.617026444372343 0.013385881685987 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.477356043305209 -0.026741634117267 + [aCAxC] 1.617026444372343 0.013385881685987 + [dnC ] -2.094395102393196 -0.000000000000439 + [rFeOA] 5.570335669580091 0.030544325483301 + [aCAxC] 1.617026444372343 0.013385881685987 + [d0 ] 0.000000000000000 0.000000000000371 + [rFeOE] 5.685092939518707 0.023809923464552 + [aCAxO] 1.592779351927339 -0.011954057904612 + [d0 ] 0.000000000000000 0.000000000000371 + [rFeOE] 5.685092939518707 0.023809923464552 + [aCAxO] 1.592779351927339 -0.011954057904612 + [d0 ] -0.000000000000000 0.000000000000371 + [rFeOE] 5.685092939518707 0.023809923464552 + [aCAxO] 1.592779351927339 -0.011954057904612 + [d0 ] 0.000000000000000 0.000000000000371 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.130523 0.260178 -0.177614 -0.169319 -0.225106 + rFeCE 0.260178 1.451952 -0.257142 -0.298379 -0.403387 + aCAxC -0.177614 -0.257142 0.350850 0.173530 0.240440 + rFeOA -0.169319 -0.298379 0.173530 1.196677 0.265410 + rFeOE -0.225106 -0.403387 0.240440 0.265410 1.357412 + aCAxO 0.131785 0.199708 -0.087787 -0.133988 -0.184462 + + aCAxO + rFeCA 0.131785 + rFeCE 0.199708 + aCAxC -0.087787 + rFeOA -0.133988 + rFeOE -0.184462 + aCAxO 0.323559 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.055557 0.126439 0.881231 0.287084 0.058684 + rFeCE 0.054917 0.143459 -0.445830 0.614695 -0.197238 + aCAxC 0.850560 0.476813 -0.036579 -0.000000 -0.000000 + rFeOA -0.039304 -0.100293 0.149500 0.245083 -0.865358 + rFeOE -0.057862 -0.144246 -0.022492 0.692580 0.456956 + aCAxO 0.515317 -0.839772 0.021759 -0.000000 -0.000000 + + 6 + rFeCA 0.344235 + rFeCE 0.600738 + aCAxC -0.218767 + rFeOA -0.396404 + rFeOE -0.535596 + aCAxO 0.169580 + The eigenvalues of the Hessian matrix: + 0.24508 0.27176 0.98654 1.00000 1.00000 2.30759 + Gradients along Hessian eigenvectors: + 0.00450 0.01116 -0.00040 0.00000 0.00000 -0.08047 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.03171. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0263914767 0.0032530048 1.7721203207 1.7753733255 + rFeCE -0.0267416341 0.0042375137 1.8401375633 1.8443750769 + aCAxC 0.0133858817 -1.2277434139 92.6487906236 91.4210472097 + rFeOA 0.0305443255 -0.0047218417 2.9476946789 2.9429728372 + rFeOE 0.0238099235 -0.0035747775 3.0084216107 3.0048468331 + aCAxO -0.0119540579 1.0232793162 91.2595345610 92.2828138772 +-------------------------------------------------------------------------- + Minimum force: 0.011954058 / RMS force: 0.023214847 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303763976 0.0389818894 0.0389818894 + Rotational constants (in MHz): + 910.6616191334 1168.6478092516 1168.6478092516 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.68635549 0.00000000 -0.00000000 + C 6 2.66861388 0.00000000 -0.00000000 + C 6 -0.77279046 1.74214593 -3.01748526 + C 6 -0.77279046 -3.48429185 0.00000000 + C 6 -0.77279046 1.74214593 3.01748526 + O 8 4.87505719 0.00000000 -0.00000000 + O 8 -0.91253548 2.83691560 -4.91368195 + O 8 -0.91253548 -5.67383119 0.00000000 + O 8 -0.91253548 2.83691560 4.91368195 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77537 0.00000 + C [ 3] 1.84438 2.59154 0.00000 + C [ 4] 1.84438 2.59154 3.19357 0.00000 + C [ 5] 1.84438 2.59154 3.19357 3.19357 0.00000 + O [ 6] 2.94297 1.16760 3.51170 3.51170 3.51170 + O [ 7] 3.00485 3.55050 1.16101 4.23743 4.23743 + O [ 8] 3.00485 3.55050 4.23743 1.16101 4.23743 + O [ 9] 3.00485 3.55050 4.23743 4.23743 1.16101 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.28890 0.00000 + O [ 8] 4.28890 5.20042 0.00000 + O [ 9] 4.28890 5.20042 5.20042 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303763976 0.0389818894 0.0389818894 + Rotational constants (in MHz): + 910.6616191334 1168.6478092515 1168.6478092515 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.41/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.686355490156422 0.000000000000000 -0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.668613880474171 0.000000000000000 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.912535475612571 -5.673831191400248 0.000000000000003 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 577.7569419723 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.79/ 0.07 SECONDS. + @TWOEL-I, 11932679 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14806316 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7656901 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34395896. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.73/ 17.75 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.70/ 17.84 seconds. +--executable xvmol finished with status 0 in 17.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.230807170711159 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.219417538266043 0.8265651210D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.220303612586576 0.9649805884D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.221191433673539 0.8448542715D-01 + current occupation vector + 28 13 + 28 13 + 4 -1713.221534390667330 0.2110881374D-01 + current occupation vector + 28 13 + 28 13 + 5 -1713.221570345315740 0.5067057781D-02 + current occupation vector + 28 13 + 28 13 + 6 -1713.221582352236965 0.5388030825D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.221584170406459 0.1007972318D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.221584328022800 0.7204766934D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.221584373540281 0.5065503011D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.221584407105638 0.5339136968D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.221584429745235 0.5119024424D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.221584431211340 0.2961990684D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.221584431729752 0.4111662460D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.221584431987594 0.1964989771D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.221584432083091 0.9499753343D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.221584432099007 0.1194058240D-04 + current occupation vector + 28 13 + 28 13 + 17 -1713.221584432098552 0.3131557677D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.221584432120380 0.3377952466D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.221584432104009 0.2374283624D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.221584432126747 0.7848272060D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.221584432132204 0.4559902802D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.221584432113104 0.8191881268D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.221584432134932 0.4639077122D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.221584432105374 0.3223324169D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.221584432114014 0.8161885057D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.221584432131294 0.1965122831D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.221584432119471 0.5244905843D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.221584432134932 0.4535196219D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.221584432135387 0.2134075583D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.221584432119016 0.1820492646D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.221584432101281 0.3059933196D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.221584432114014 0.1205273215D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.221584432116742 0.1568809083D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.221584432108557 0.9692890934D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.221584432109466 0.5799649649D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.221584432117197 0.2459961124D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.221584432110831 0.2500115670D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.221584432114923 0.2174269653D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.221584432118561 0.1581592635D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000099 + E(SCF)= -1713.221584432115378 0.7822364978D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3617845539 -7112.0157256044 A1 A' (1) + 2 2 -31.9296530141 -868.8500299956 A1 A' (1) + 3 3 -27.4155155868 -746.0141057407 A1 A' (1) + 4 4 -27.4060814636 -745.7573901970 E A' (1) + 5 98 -27.4060814636 -745.7573901970 E A'' (2) + 6 5 -20.6703021360 -562.4675164160 A1 A' (1) + 7 99 -20.6660593481 -562.3520642886 A'' (2) + 8 6 -20.6660593481 -562.3520642886 A' (1) + 9 7 -20.6660590164 -562.3520552614 A' (1) + 10 8 -11.3994600909 -310.1950790856 A1 A' (1) + 11 100 -11.3963288313 -310.1098731801 A'' (2) + 12 9 -11.3963288313 -310.1098731801 A' (1) + 13 10 -11.3963287123 -310.1098699417 A' (1) + 14 11 -4.1185500494 -112.0714444470 A1 A' (1) + 15 12 -2.7075008312 -73.6748431733 A1 A' (1) + 16 101 -2.6962324748 -73.3682156081 E A'' (2) + 17 13 -2.6962324748 -73.3682156081 E A' (1) + 18 14 -1.5024234364 -40.8830201566 A1 A' (1) + 19 102 -1.5012712207 -40.8516667730 E A'' (2) + 20 15 -1.5012712207 -40.8516667730 E A' (1) + 21 16 -1.5010474424 -40.8455774576 A1 A' (1) + 22 17 -0.8402366202 -22.8640008192 A1 A' (1) + 23 103 -0.8065707651 -21.9479063281 E A'' (2) + 24 18 -0.8065707651 -21.9479063280 E A' (1) + 25 19 -0.8030196246 -21.8512748823 A1 A' (1) + 26 20 -0.7035633024 -19.1449307665 A1 A' (1) + 27 104 -0.6541078402 -17.7991792238 E A'' (2) + 28 21 -0.6541078402 -17.7991792237 E A' (1) + 29 22 -0.6403146880 -17.4238484719 E A' (1) + 30 105 -0.6403146880 -17.4238484718 E A'' (2) + 31 23 -0.6356015658 -17.2955978959 A1 A' (1) + 32 106 -0.6304521366 -17.1554748035 A2 A'' (2) + 33 107 -0.6303351086 -17.1522903114 E A'' (2) + 34 24 -0.6303351086 -17.1522903114 E A' (1) + 35 108 -0.6139209123 -16.7056373216 E A'' (2) + 36 25 -0.6139209123 -16.7056373215 E A' (1) + 37 26 -0.5975379711 -16.2598348269 A1 A' (1) + 38 27 -0.4929357761 -13.4134643941 E A' (1) + 39 109 -0.4929357761 -13.4134643941 E A'' (2) + 40 28 -0.3343393517 -9.0978362837 E A' (1) + 41 110 -0.3343393517 -9.0978362836 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0239166119 0.6508040953 A1 A' (1) + 43 30 0.0854623184 2.3255479114 A1 A' (1) + 44 111 0.1066281527 2.9014995446 E A'' (2) + 45 31 0.1066281527 2.9014995446 E A' (1) + 46 112 0.1134177408 3.0862536287 E A'' (2) + 47 32 0.1134177408 3.0862536287 E A' (1) + 48 33 0.1318494490 3.5878059074 A1 A' (1) + 49 113 0.1358050028 3.6954419984 A2 A'' (2) + 50 34 0.1548844272 4.2146195301 E A' (1) + 51 114 0.1548844272 4.2146195301 E A'' (2) + 52 115 0.1883328856 5.1247983576 E A'' (2) + 53 35 0.1883328856 5.1247983576 E A' (1) + 54 36 0.2496030868 6.7920452932 A1 A' (1) + 55 37 0.2999802367 8.1628772344 A1 A' (1) + 56 116 0.3633544753 9.8873779379 E A'' (2) + 57 38 0.3633544753 9.8873779381 E A' (1) + 58 117 0.3902248111 10.6185569459 E A'' (2) + 59 39 0.3902248111 10.6185569463 E A' (1) + 60 40 0.4029606002 10.9651153879 A1 A' (1) + 61 41 0.5122011664 13.9377023168 A1 A' (1) + 62 42 0.5349579867 14.5569468803 A1 A' (1) + 63 118 0.5374589873 14.6250025646 E A'' (2) + 64 43 0.5374589873 14.6250025651 E A' (1) + 65 119 0.6496092565 17.6767665383 E A'' (2) + 66 44 0.6496092565 17.6767665387 E A' (1) + 67 45 0.6768146677 18.4170634143 A1 A' (1) + 68 120 0.7240538833 19.7025078205 E A'' (2) + 69 46 0.7240538833 19.7025078205 E A' (1) + 70 121 0.7724203142 21.0186253146 A2 A'' (2) + 71 47 0.7836104124 21.3231233671 A1 A' (1) + 72 48 0.7921112711 21.5544434925 E A' (1) + 73 122 0.7921112711 21.5544434925 E A'' (2) + 74 49 0.8284587543 22.5435087945 A1 A' (1) + 75 123 0.8689380042 23.6450051823 E A'' (2) + 76 50 0.8689380042 23.6450051825 E A' (1) + 77 51 0.9053276050 24.6352165619 A1 A' (1) + 78 124 0.9235403172 25.1308096572 E A'' (2) + 79 52 0.9235403172 25.1308096575 E A' (1) + 80 53 0.9865923729 26.8465433179 A1 A' (1) + 81 125 1.0187998012 27.7229519989 E A'' (2) + 82 54 1.0187998012 27.7229519990 E A' (1) + 83 55 1.0197079229 27.7476632458 A1 A' (1) + 84 56 1.1657259751 31.7210164488 A1 A' (1) + 85 126 1.2271397220 33.3921694619 E A'' (2) + 86 57 1.2271397221 33.3921694621 E A' (1) + 87 58 1.2433581854 33.8334962864 E A' (1) + 88 127 1.2433581854 33.8334962864 E A'' (2) + 89 128 1.2729920599 34.6398750064 E A'' (2) + 90 59 1.2729920599 34.6398750065 E A' (1) + 91 129 1.2876096993 35.0376411960 A2 A'' (2) + 92 60 1.2886501006 35.0659519562 A1 A' (1) + 93 130 1.3153209241 35.7917019588 E A'' (2) + 94 61 1.3153209241 35.7917019589 E A' (1) + 95 131 1.3189535048 35.8905495059 A2 A'' (2) + 96 62 1.3333538119 36.2824017846 A1 A' (1) + 97 132 1.3370845308 36.3839198057 E A'' (2) + 98 63 1.3370845308 36.3839198058 E A' (1) + 99 64 1.4158180603 38.5263680635 E A' (1) + 100 133 1.4158180603 38.5263680635 E A'' (2) + 101 65 1.4327162439 38.9861910150 E A' (1) + 102 134 1.4327162439 38.9861910151 E A'' (2) + 103 135 1.4430576929 39.2675961499 A2 A'' (2) + 104 136 1.4814904272 40.3134040179 E A'' (2) + 105 66 1.4814904272 40.3134040181 E A' (1) + 106 67 1.5408991758 41.9299982548 A1 A' (1) + 107 137 1.5527019523 42.2511681311 E A'' (2) + 108 68 1.5527019524 42.2511681336 E A' (1) + 109 69 1.5810050450 43.0213344378 A1 A' (1) + 110 138 1.6862671860 45.8856629124 E A'' (2) + 111 70 1.6862671860 45.8856629125 E A' (1) + 112 71 1.7131394789 46.6168951777 A1 A' (1) + 113 72 1.7822659930 48.4979232568 A1 A' (1) + 114 73 1.7949123378 48.8420477932 E A' (1) + 115 139 1.7949123378 48.8420477933 E A'' (2) + 116 140 2.0902671695 56.8790613582 E A'' (2) + 117 74 2.0902671695 56.8790613582 E A' (1) + 118 75 2.1070554345 57.3358932742 A1 A' (1) + 119 76 2.1152422080 57.5586667071 A1 A' (1) + 120 77 2.1981215531 59.8139283421 E A' (1) + 121 141 2.1981215531 59.8139283421 E A'' (2) + 122 78 2.3194052964 63.1142267793 A1 A' (1) + 123 142 2.3991831659 65.2850929754 E A'' (2) + 124 79 2.3991831660 65.2850929758 E A' (1) + 125 80 2.8517296276 77.5995082496 A1 A' (1) + 126 143 2.9341421315 79.8420664910 E A'' (2) + 127 81 2.9341421315 79.8420664910 E A' (1) + 128 144 2.9343295341 79.8471659739 A2 A'' (2) + 129 145 2.9364161308 79.9039451585 E A'' (2) + 130 82 2.9364161308 79.9039451585 E A' (1) + 131 83 2.9392032644 79.9797869186 E A' (1) + 132 146 2.9392032644 79.9797869186 E A'' (2) + 133 84 2.9506340821 80.2908352822 A1 A' (1) + 134 85 3.0400753524 82.7246559801 A1 A' (1) + 135 86 3.0631951527 83.3537777298 E A' (1) + 136 147 3.0631951527 83.3537777298 E A'' (2) + 137 148 3.2288913128 87.8625994703 A2 A'' (2) + 138 149 3.2960909785 89.6911953382 E A'' (2) + 139 87 3.2960909785 89.6911953382 E A' (1) + 140 150 3.4782780958 94.6487588358 E A'' (2) + 141 88 3.4782780958 94.6487588359 E A' (1) + 142 89 3.4785883273 94.6572006656 A1 A' (1) + 143 90 3.5510872765 96.6299973673 E A' (1) + 144 151 3.5510872765 96.6299973673 E A'' (2) + 145 91 3.7285810340 101.4598480539 E A' (1) + 146 152 3.7285810340 101.4598480539 E A'' (2) + 147 92 3.8181517411 103.8971909078 A1 A' (1) + 148 93 3.8382626638 104.4444369352 A1 A' (1) + 149 94 3.8450573526 104.6293298173 E A' (1) + 150 153 3.8450573526 104.6293298173 E A'' (2) + 151 154 3.9364692087 107.1167728804 A2 A'' (2) + 152 95 4.1553302975 113.0722858795 E A' (1) + 153 155 4.1553302975 113.0722858796 E A'' (2) + 154 96 4.2742589336 116.3084985940 A1 A' (1) + 155 97 4.4983521516 122.4063850646 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 98.61/ 12.24 seconds. +--executable xvscf finished with status 0 in 12.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11932679 AO integrals were read. + 7477417 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7656901 AO integrals were read. + 5301380 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14806316 AO integrals were read. + 10289712 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5024234 1 70 2.0902672 1 + 2 -1.5012712 1 71 2.1070554 1 + 3 -1.5010474 1 72 2.1152422 1 + 4 -0.8402366 1 73 2.1981216 1 + 5 -0.8065708 1 74 2.3194053 1 + 6 -0.8030196 1 75 2.3991832 1 + 7 -0.7035633 1 76 2.8517296 1 + 8 -0.6541078 1 77 2.9341421 1 + 9 -0.6403147 1 78 2.9364161 1 + 10 -0.6356016 1 79 2.9392033 1 + 11 -0.6303351 1 80 2.9506341 1 + 12 -0.6139209 1 81 3.0400754 1 + 13 -0.5975380 1 82 3.0631952 1 + 14 -0.4929358 1 83 3.2960910 1 + 15 -0.3343394 1 84 3.4782781 1 + 16 -1.5012712 2 85 3.4785883 1 + 17 -0.8065708 2 86 3.5510873 1 + 18 -0.6541078 2 87 3.7285810 1 + 19 -0.6403147 2 88 3.8181517 1 + 20 -0.6304521 2 89 3.8382627 1 + 21 -0.6303351 2 90 3.8450574 1 + 22 -0.6139209 2 91 4.1553303 1 + 23 -0.4929358 2 92 4.2742589 1 + 24 -0.3343394 2 93 4.4983522 1 + 25 0.0239166 1 94 0.1066282 2 + 26 0.0854623 1 95 0.1134177 2 + 27 0.1066282 1 96 0.1358050 2 + 28 0.1134177 1 97 0.1548844 2 + 29 0.1318494 1 98 0.1883329 2 + 30 0.1548844 1 99 0.3633545 2 + 31 0.1883329 1 100 0.3902248 2 + 32 0.2496031 1 101 0.5374590 2 + 33 0.2999802 1 102 0.6496093 2 + 34 0.3633545 1 103 0.7240539 2 + 35 0.3902248 1 104 0.7724203 2 + 36 0.4029606 1 105 0.7921113 2 + 37 0.5122012 1 106 0.8689380 2 + 38 0.5349580 1 107 0.9235403 2 + 39 0.5374590 1 108 1.0187998 2 + 40 0.6496093 1 109 1.2271397 2 + 41 0.6768147 1 110 1.2433582 2 + 42 0.7240539 1 111 1.2729921 2 + 43 0.7836104 1 112 1.2876097 2 + 44 0.7921113 1 113 1.3153209 2 + 45 0.8284588 1 114 1.3189535 2 + 46 0.8689380 1 115 1.3370845 2 + 47 0.9053276 1 116 1.4158181 2 + 48 0.9235403 1 117 1.4327162 2 + 49 0.9865924 1 118 1.4430577 2 + 50 1.0187998 1 119 1.4814904 2 + 51 1.0197079 1 120 1.5527020 2 + 52 1.1657260 1 121 1.6862672 2 + 53 1.2271397 1 122 1.7949123 2 + 54 1.2433582 1 123 2.0902672 2 + 55 1.2729921 1 124 2.1981216 2 + 56 1.2886501 1 125 2.3991832 2 + 57 1.3153209 1 126 2.9341421 2 + 58 1.3333538 1 127 2.9343295 2 + 59 1.3370845 1 128 2.9364161 2 + 60 1.4158181 1 129 2.9392033 2 + 61 1.4327162 1 130 3.0631952 2 + 62 1.4814904 1 131 3.2288913 2 + 63 1.5408992 1 132 3.2960910 2 + 64 1.5527020 1 133 3.4782781 2 + 65 1.5810050 1 134 3.5510873 2 + 66 1.6862672 1 135 3.7285810 2 + 67 1.7131395 1 136 3.8450574 2 + 68 1.7822660 1 137 3.9364692 2 + 69 1.7949123 1 138 4.1553303 2 +------------------------------------------------------------------------ + -1.5024234363828364 -1.5012712206692835 -1.5010474424310705 -0.84023662020707435 -0.80657076508806724 -0.80301962458500842 -0.70356330235311604 -0.65410784016768897 -0.64031468800132307 -0.63560156577181337 -0.63033510863016695 -0.61392091228809953 -0.59753797107385498 -0.49293577606464500 -0.33433935165898565 -1.5012712206701542 -0.80657076508902337 -0.65410784016805923 -0.64031468800063007 -0.63045213656920507 -0.63033510863057673 -0.61392091228851919 -0.49293577606415878 -0.33433935165488843 2.3916611873639609E-002 8.5462318370750773E-002 0.10662815270873012 0.11341774077814555 0.13184944898344844 0.15488442715808645 0.18833288562774053 0.24960308681638568 0.29998023674302648 0.36335447532266602 0.39022481107187740 0.40296060022847302 0.51220116639734647 0.53495798674839723 0.53745898729463770 0.64960925649699452 0.67681466772831322 0.72405388329002440 0.78361041236523954 0.79211127106758472 0.82845875430625626 0.86893800417785616 0.90532760498508347 0.92354031723105023 0.98659237287977408 1.0187998012251174 1.0197079228914394 1.1657259751390323 1.2271397220521645 1.2433581853977569 1.2729920598767117 1.2886501006124556 1.3153209240703587 1.3333538119406603 1.3370845307981560 1.4158180603002160 1.4327162438583925 1.4814904272066287 1.5408991758485870 1.5527019524352554 1.5810050450365001 1.6862671859778726 1.7131394788878402 1.7822659930196976 1.7949123377986358 2.0902671695201724 2.1070554345364929 2.1152422080494842 2.1981215531333458 2.3194052963617189 2.3991831659615350 2.8517296275923707 2.9341421315242457 2.9364161308492589 2.9392032644180204 2.9506340821398660 3.0400753524380364 3.0631951527227375 3.2960909785340573 3.4782780957711696 3.4785883273243532 3.5510872764835533 3.7285810339897218 3.8181517411489674 3.8382626638232429 3.8450573526267018 4.1553302975224540 4.2742589336337060 4.4983521515701996 0.10662815270802066 0.11341774077758948 0.13580500278500007 0.15488442716005194 0.18833288562689962 0.36335447531607901 0.39022481105945817 0.53745898727765917 0.64960925648084522 0.72405388328964770 0.77242031416025381 0.79211127106771240 0.86893800416823941 0.92354031722024899 1.0187998012207597 1.2271397220438456 1.2433581853977760 1.2729920598761688 1.2876096992538413 1.3153209240654897 1.3189535048021437 1.3370845307956112 1.4158180603011346 1.4327162438588876 1.4430576929036860 1.4814904271969469 1.5527019523416674 1.6862671859733795 1.7949123378003227 2.0902671695200730 2.1981215531340594 2.3991831659450349 2.9341421315241347 2.9343295340843358 2.9364161308488037 2.9392032644184942 3.0631951527249677 3.2288913128267120 3.2960909785338011 3.4782780957694386 3.5510872764849308 3.7285810339899372 3.8450573526271064 3.9364692087057973 4.1553302975238537 + @CHECKOUT-I, Total execution time (CPU/WALL): 166.14/ 22.19 seconds. +--executable xvtran finished with status 0 in 22.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774767 + PPPH 8991930 + PPHH 1877960 + PHPH 988420 + PHHH 412557 + HHHH 22875 + + TOTAL 23068509 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.221584432115 a.u. + E2(AA) = -0.273801586687 a.u. + E2(AB) = -1.216207183486 a.u. + E2(TOT) = -1.763810356860 a.u. + Total MP2 energy = -1714.985394788975 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.08290 [ 15 15 30 30]-0.08290 [ 24 15 97 30]-0.06009 +[ 15 24 30 97]-0.06009 [ 24 14 97 27] 0.04824 [ 14 24 27 97] 0.04824 +[ 23 15 94 30] 0.04824 [ 15 23 30 94] 0.04824 [ 24 23 97 94] 0.04498 +[ 23 24 94 97] 0.04498 [ 15 14 30 27] 0.04498 [ 14 15 27 30] 0.04498 +[ 15 15 30 28]-0.04356 [ 15 15 28 30]-0.04356 [ 24 24 97 95]-0.04356 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6870536968. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.00/ 3.05 seconds. +--executable xintprc finished with status 0 in 3.09 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.763810356860 a.u. + The total correlation energy is -1.419866464018 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10572731E+00. + Largest element of DIIS residual : 0.10572731E+00. + The total correlation energy is -1.726758745282 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.89950531E-01. + Largest element of DIIS residual : 0.19881448E-01. + The total correlation energy is -1.601848764196 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.40149755E-01. + Largest element of DIIS residual : 0.19607918E-01. + The total correlation energy is -1.606450769381 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10440299E-01. + Largest element of DIIS residual : -0.73819095E-02. + The total correlation energy is -1.625526307301 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.40388782E-02. + Largest element of DIIS residual : -0.36622273E-02. + The total correlation energy is -1.626724476682 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.37616352E-02. + Largest element of DIIS residual : -0.27706248E-02. + The total correlation energy is -1.627769960262 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14570833E-02. + Largest element of DIIS residual : 0.84341451E-03. + The total correlation energy is -1.629676421399 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.79202682E-03. + Largest element of DIIS residual : -0.41645025E-03. + The total correlation energy is -1.629139520387 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.27007993E-03. + Largest element of DIIS residual : -0.17280100E-03. + The total correlation energy is -1.629078992578 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.20749102E-03. + Largest element of DIIS residual : 0.11286841E-03. + The total correlation energy is -1.629250952824 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.83320143E-04. + Largest element of DIIS residual : 0.78136183E-04. + The total correlation energy is -1.629144209958 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52686871E-04. + Largest element of DIIS residual : 0.34317429E-04. + The total correlation energy is -1.629192324598 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.31212155E-04. + Largest element of DIIS residual : -0.21229448E-04. + The total correlation energy is -1.629208182244 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.15756296E-04. + Largest element of DIIS residual : 0.12533257E-04. + The total correlation energy is -1.629194853368 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12673262E-04. + Largest element of DIIS residual : -0.73054838E-05. + The total correlation energy is -1.629196316739 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.95837440E-05. + Largest element of DIIS residual : 0.44217744E-05. + The total correlation energy is -1.629201570443 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.45112872E-05. + Largest element of DIIS residual : 0.34451820E-05. + The total correlation energy is -1.629194937363 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.21369606E-05. + Largest element of DIIS residual : 0.18912470E-05. + The total correlation energy is -1.629197729594 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.17534395E-05. + Largest element of DIIS residual : -0.16804058E-05. + The total correlation energy is -1.629197006945 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.98504271E-06. + Largest element of DIIS residual : 0.94692284E-06. + The total correlation energy is -1.629196169651 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.92014876E-06. + Largest element of DIIS residual : -0.60590937E-06. + The total correlation energy is -1.629195948970 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.41289794E-06. + Largest element of DIIS residual : -0.36204091E-06. + The total correlation energy is -1.629196112711 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.23135461E-06. + Largest element of DIIS residual : 0.14144389E-06. + The total correlation energy is -1.629195673744 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.11395920E-06. + Largest element of DIIS residual : 0.17334705E-06. + The total correlation energy is -1.629195889696 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.18498773E-06. + Largest element of DIIS residual : -0.70518618E-07. + The total correlation energy is -1.629195779463 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.47482977E-07. + Largest element of DIIS residual : 0.60590906E-07. + The total correlation energy is -1.629195751056 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.62482066E-07. + Largest element of DIIS residual : -0.32384097E-07. + The total correlation energy is -1.629195758923 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.32638797E-07. + Largest element of DIIS residual : -0.31223736E-07. + The total correlation energy is -1.629195784062 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.19554042E-07. + Largest element of DIIS residual : 0.17072630E-07. + The total correlation energy is -1.629195766909 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.16622242E-07. + Largest element of DIIS residual : 0.20935196E-07. + The total correlation energy is -1.629195787958 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.80612814E-08. + Largest element of DIIS residual : -0.66727822E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.629195782917 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 27 ] 0.12249 [ 23 94 ] 0.12249 [ 13 32 ]-0.07796 +[ 13 33 ] 0.07419 [ 13 25 ] 0.06775 [ 10 32 ] 0.05737 +[ 8 27 ]-0.05388 [ 18 94 ]-0.05388 [ 20 96 ] 0.05087 +[ 23 95 ]-0.04858 [ 14 28 ]-0.04858 [ 13 36 ] 0.04407 +[ 13 37 ] 0.03916 [ 10 33 ]-0.03894 [ 13 29 ] 0.03839 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3094003652. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.06151 [ 15 15 30 30]-0.06151 [ 14 14 27 27]-0.03957 +[ 23 23 94 94]-0.03957 [ 24 14 97 27] 0.03326 [ 14 24 27 97] 0.03326 +[ 23 15 94 30] 0.03326 [ 15 23 30 94] 0.03326 [ 24 15 97 30]-0.03100 +[ 15 24 30 97]-0.03100 [ 15 15 30 28]-0.03062 [ 15 15 28 30]-0.03062 +[ 24 24 97 95]-0.03062 [ 24 24 95 97]-0.03062 [ 24 23 97 94] 0.02937 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6817347536. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.763810356860 -1714.985394788975 DIIS + 1 -1.419866464018 -1714.641450896134 DIIS + 2 -1.726758745282 -1714.948343177398 DIIS + 3 -1.601848764196 -1714.823433196311 DIIS + 4 -1.606450769381 -1714.828035201496 DIIS + 5 -1.625526307301 -1714.847110739416 DIIS + 6 -1.626724476682 -1714.848308908798 DIIS + 7 -1.627769960262 -1714.849354392377 DIIS + 8 -1.629676421399 -1714.851260853514 DIIS + 9 -1.629139520387 -1714.850723952502 DIIS + 10 -1.629078992578 -1714.850663424693 DIIS + 11 -1.629250952824 -1714.850835384940 DIIS + 12 -1.629144209958 -1714.850728642073 DIIS + 13 -1.629192324598 -1714.850776756714 DIIS + 14 -1.629208182244 -1714.850792614360 DIIS + 15 -1.629194853368 -1714.850779285484 DIIS + 16 -1.629196316739 -1714.850780748854 DIIS + 17 -1.629201570443 -1714.850786002558 DIIS + 18 -1.629194937363 -1714.850779369478 DIIS + 19 -1.629197729594 -1714.850782161709 DIIS + 20 -1.629197006945 -1714.850781439061 DIIS + 21 -1.629196169651 -1714.850780601766 DIIS + 22 -1.629195948970 -1714.850780381086 DIIS + 23 -1.629196112711 -1714.850780544826 DIIS + 24 -1.629195673744 -1714.850780105859 DIIS + 25 -1.629195889696 -1714.850780321811 DIIS + 26 -1.629195779463 -1714.850780211578 DIIS + 27 -1.629195751056 -1714.850780183171 DIIS + 28 -1.629195758923 -1714.850780191038 DIIS + 29 -1.629195784062 -1714.850780216178 DIIS + 30 -1.629195766909 -1714.850780199025 DIIS + 31 -1.629195782917 -1714.850780215033 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.850780215033 + E(CCSD + T(CCSD)) = -1714.981901049310 + E(CCSD(T)) = -1714.948014986483 + @CHECKOUT-I, Total execution time (CPU/WALL): 30661.31/ 982.84 seconds. +--executable xvcc finished with status 0 in 982.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.67206927E-01. + Largest element of DIIS residual : -0.67206927E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.61725259E-01. + Largest element of DIIS residual : -0.72568913E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.78240274E-02. + Largest element of DIIS residual : 0.24358619E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16994602E-02. + Largest element of DIIS residual : -0.18051589E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.87156730E-03. + Largest element of DIIS residual : 0.70273807E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.48274016E-03. + Largest element of DIIS residual : -0.43160012E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.24744244E-03. + Largest element of DIIS residual : -0.16158984E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.96727342E-04. + Largest element of DIIS residual : 0.71979501E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.61269537E-04. + Largest element of DIIS residual : -0.58201236E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25081164E-04. + Largest element of DIIS residual : 0.27134325E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.21899287E-04. + Largest element of DIIS residual : 0.13975660E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.73165548E-05. + Largest element of DIIS residual : -0.47919467E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.62781548E-05. + Largest element of DIIS residual : -0.47468008E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.27517959E-05. + Largest element of DIIS residual : -0.36712050E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.18515715E-05. + Largest element of DIIS residual : 0.14614207E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13589896E-05. + Largest element of DIIS residual : -0.94036280E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55050915E-06. + Largest element of DIIS residual : -0.46725945E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.39468827E-06. + Largest element of DIIS residual : -0.35060956E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.23292572E-06. + Largest element of DIIS residual : -0.13776059E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19369273E-06. + Largest element of DIIS residual : 0.16137669E-06. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46669732E-07. + Largest element of DIIS residual : -0.50292283E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.30941819E-07. + Largest element of DIIS residual : 0.18558630E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.15162588E-07. + Largest element of DIIS residual : -0.11861679E-07. + Convergence information after 24 iterations: + Largest element of residual vector : 0.87995877E-08. + Largest element of DIIS residual : 0.87247678E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2116.50/ 73.65 seconds. +--executable xlambda finished with status 0 in 73.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.221584432115378 0.0000000000D+00 + + + calling reload -8900032113054 -8900032113209 -8900032082565 -8900032058540 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000099 + E(SCF)= -1713.221584432115378 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3617845539 -7112.0157256044 A1 A' (1) + 2 2 -31.9296530141 -868.8500299956 A1 A' (1) + 3 3 -27.4155155868 -746.0141057407 A1 A' (1) + 4 4 -27.4060814636 -745.7573901970 E A' (1) + 5 98 -27.4060814636 -745.7573901970 E A'' (2) + 6 5 -20.6703021360 -562.4675164160 A1 A' (1) + 7 99 -20.6660593481 -562.3520642886 A'' (2) + 8 6 -20.6660593481 -562.3520642886 A' (1) + 9 7 -20.6660590164 -562.3520552614 A' (1) + 10 8 -11.3994600909 -310.1950790856 A1 A' (1) + 11 100 -11.3963288313 -310.1098731801 A'' (2) + 12 9 -11.3963288313 -310.1098731801 A' (1) + 13 10 -11.3963287123 -310.1098699417 A' (1) + 14 11 -4.1185500494 -112.0714444470 A1 A' (1) + 15 12 -2.7075008312 -73.6748431733 A1 A' (1) + 16 101 -2.6962324748 -73.3682156081 E A'' (2) + 17 13 -2.6962324748 -73.3682156081 E A' (1) + 18 14 -1.5024234364 -40.8830201566 A1 A' (1) + 19 102 -1.5012712207 -40.8516667730 E A'' (2) + 20 15 -1.5012712207 -40.8516667730 E A' (1) + 21 16 -1.5010474424 -40.8455774576 A1 A' (1) + 22 17 -0.8402366202 -22.8640008192 A1 A' (1) + 23 103 -0.8065707651 -21.9479063281 E A'' (2) + 24 18 -0.8065707651 -21.9479063280 E A' (1) + 25 19 -0.8030196246 -21.8512748823 A1 A' (1) + 26 20 -0.7035633024 -19.1449307665 A1 A' (1) + 27 104 -0.6541078402 -17.7991792238 E A'' (2) + 28 21 -0.6541078402 -17.7991792237 E A' (1) + 29 22 -0.6403146880 -17.4238484719 E A' (1) + 30 105 -0.6403146880 -17.4238484718 E A'' (2) + 31 23 -0.6356015658 -17.2955978959 A1 A' (1) + 32 106 -0.6304521366 -17.1554748035 A2 A'' (2) + 33 107 -0.6303351086 -17.1522903114 E A'' (2) + 34 24 -0.6303351086 -17.1522903114 E A' (1) + 35 108 -0.6139209123 -16.7056373216 E A'' (2) + 36 25 -0.6139209123 -16.7056373215 E A' (1) + 37 26 -0.5975379711 -16.2598348269 A1 A' (1) + 38 27 -0.4929357761 -13.4134643941 E A' (1) + 39 109 -0.4929357761 -13.4134643941 E A'' (2) + 40 28 -0.3343393517 -9.0978362837 E A' (1) + 41 110 -0.3343393517 -9.0978362836 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0239166119 0.6508040953 A1 A' (1) + 43 30 0.0854623184 2.3255479114 A1 A' (1) + 44 111 0.1066281527 2.9014995446 E A'' (2) + 45 31 0.1066281527 2.9014995446 E A' (1) + 46 112 0.1134177408 3.0862536287 E A'' (2) + 47 32 0.1134177408 3.0862536287 E A' (1) + 48 33 0.1318494490 3.5878059074 A1 A' (1) + 49 113 0.1358050028 3.6954419984 A2 A'' (2) + 50 34 0.1548844272 4.2146195301 E A' (1) + 51 114 0.1548844272 4.2146195301 E A'' (2) + 52 115 0.1883328856 5.1247983576 E A'' (2) + 53 35 0.1883328856 5.1247983576 E A' (1) + 54 36 0.2496030868 6.7920452932 A1 A' (1) + 55 37 0.2999802367 8.1628772344 A1 A' (1) + 56 116 0.3633544753 9.8873779379 E A'' (2) + 57 38 0.3633544753 9.8873779381 E A' (1) + 58 117 0.3902248111 10.6185569459 E A'' (2) + 59 39 0.3902248111 10.6185569463 E A' (1) + 60 40 0.4029606002 10.9651153879 A1 A' (1) + 61 41 0.5122011664 13.9377023168 A1 A' (1) + 62 42 0.5349579867 14.5569468803 A1 A' (1) + 63 118 0.5374589873 14.6250025646 E A'' (2) + 64 43 0.5374589873 14.6250025651 E A' (1) + 65 119 0.6496092565 17.6767665383 E A'' (2) + 66 44 0.6496092565 17.6767665387 E A' (1) + 67 45 0.6768146677 18.4170634143 A1 A' (1) + 68 120 0.7240538833 19.7025078205 E A'' (2) + 69 46 0.7240538833 19.7025078205 E A' (1) + 70 121 0.7724203142 21.0186253146 A2 A'' (2) + 71 47 0.7836104124 21.3231233671 A1 A' (1) + 72 48 0.7921112711 21.5544434925 E A' (1) + 73 122 0.7921112711 21.5544434925 E A'' (2) + 74 49 0.8284587543 22.5435087945 A1 A' (1) + 75 123 0.8689380042 23.6450051823 E A'' (2) + 76 50 0.8689380042 23.6450051825 E A' (1) + 77 51 0.9053276050 24.6352165619 A1 A' (1) + 78 124 0.9235403172 25.1308096572 E A'' (2) + 79 52 0.9235403172 25.1308096575 E A' (1) + 80 53 0.9865923729 26.8465433179 A1 A' (1) + 81 125 1.0187998012 27.7229519989 E A'' (2) + 82 54 1.0187998012 27.7229519990 E A' (1) + 83 55 1.0197079229 27.7476632458 A1 A' (1) + 84 56 1.1657259751 31.7210164488 A1 A' (1) + 85 126 1.2271397220 33.3921694619 E A'' (2) + 86 57 1.2271397221 33.3921694621 E A' (1) + 87 58 1.2433581854 33.8334962864 E A' (1) + 88 127 1.2433581854 33.8334962864 E A'' (2) + 89 128 1.2729920599 34.6398750064 E A'' (2) + 90 59 1.2729920599 34.6398750065 E A' (1) + 91 129 1.2876096993 35.0376411960 A2 A'' (2) + 92 60 1.2886501006 35.0659519562 A1 A' (1) + 93 130 1.3153209241 35.7917019588 E A'' (2) + 94 61 1.3153209241 35.7917019589 E A' (1) + 95 131 1.3189535048 35.8905495059 A2 A'' (2) + 96 62 1.3333538119 36.2824017846 A1 A' (1) + 97 132 1.3370845308 36.3839198057 E A'' (2) + 98 63 1.3370845308 36.3839198058 E A' (1) + 99 64 1.4158180603 38.5263680635 E A' (1) + 100 133 1.4158180603 38.5263680635 E A'' (2) + 101 65 1.4327162439 38.9861910150 E A' (1) + 102 134 1.4327162439 38.9861910151 E A'' (2) + 103 135 1.4430576929 39.2675961499 A2 A'' (2) + 104 136 1.4814904272 40.3134040179 E A'' (2) + 105 66 1.4814904272 40.3134040181 E A' (1) + 106 67 1.5408991758 41.9299982548 A1 A' (1) + 107 137 1.5527019523 42.2511681311 E A'' (2) + 108 68 1.5527019524 42.2511681336 E A' (1) + 109 69 1.5810050450 43.0213344378 A1 A' (1) + 110 138 1.6862671860 45.8856629124 E A'' (2) + 111 70 1.6862671860 45.8856629125 E A' (1) + 112 71 1.7131394789 46.6168951777 A1 A' (1) + 113 72 1.7822659930 48.4979232568 A1 A' (1) + 114 73 1.7949123378 48.8420477932 E A' (1) + 115 139 1.7949123378 48.8420477933 E A'' (2) + 116 140 2.0902671695 56.8790613582 E A'' (2) + 117 74 2.0902671695 56.8790613582 E A' (1) + 118 75 2.1070554345 57.3358932742 A1 A' (1) + 119 76 2.1152422080 57.5586667071 A1 A' (1) + 120 77 2.1981215531 59.8139283421 E A' (1) + 121 141 2.1981215531 59.8139283421 E A'' (2) + 122 78 2.3194052964 63.1142267793 A1 A' (1) + 123 142 2.3991831659 65.2850929754 E A'' (2) + 124 79 2.3991831660 65.2850929758 E A' (1) + 125 80 2.8517296276 77.5995082496 A1 A' (1) + 126 143 2.9341421315 79.8420664910 E A'' (2) + 127 81 2.9341421315 79.8420664910 E A' (1) + 128 144 2.9343295341 79.8471659739 A2 A'' (2) + 129 145 2.9364161308 79.9039451585 E A'' (2) + 130 82 2.9364161308 79.9039451585 E A' (1) + 131 83 2.9392032644 79.9797869186 E A' (1) + 132 146 2.9392032644 79.9797869186 E A'' (2) + 133 84 2.9506340821 80.2908352822 A1 A' (1) + 134 85 3.0400753524 82.7246559801 A1 A' (1) + 135 86 3.0631951527 83.3537777298 E A' (1) + 136 147 3.0631951527 83.3537777298 E A'' (2) + 137 148 3.2288913128 87.8625994703 A2 A'' (2) + 138 149 3.2960909785 89.6911953382 E A'' (2) + 139 87 3.2960909785 89.6911953382 E A' (1) + 140 150 3.4782780958 94.6487588358 E A'' (2) + 141 88 3.4782780958 94.6487588359 E A' (1) + 142 89 3.4785883273 94.6572006656 A1 A' (1) + 143 90 3.5510872765 96.6299973673 E A' (1) + 144 151 3.5510872765 96.6299973673 E A'' (2) + 145 91 3.7285810340 101.4598480539 E A' (1) + 146 152 3.7285810340 101.4598480539 E A'' (2) + 147 92 3.8181517411 103.8971909078 A1 A' (1) + 148 93 3.8382626638 104.4444369352 A1 A' (1) + 149 94 3.8450573526 104.6293298173 E A' (1) + 150 153 3.8450573526 104.6293298173 E A'' (2) + 151 154 3.9364692087 107.1167728804 A2 A'' (2) + 152 95 4.1553302975 113.0722858795 E A' (1) + 153 155 4.1553302975 113.0722858796 E A'' (2) + 154 96 4.2742589336 116.3084985940 A1 A' (1) + 155 97 4.4983521516 122.4063850646 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.41/ 0.76 seconds. +--executable xvscf finished with status 0 in 0.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11932679 AO integrals were read. + 12753439 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7656901 AO integrals were read. + 8130863 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14806316 AO integrals were read. + 15824939 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3617846 1 79 1.4814904 1 + 2 -31.9296530 1 80 1.5408992 1 + 3 -27.4155156 1 81 1.5527020 1 + 4 -27.4060815 1 82 1.5810050 1 + 5 -20.6703021 1 83 1.6862672 1 + 6 -20.6660593 1 84 1.7131395 1 + 7 -20.6660590 1 85 1.7822660 1 + 8 -11.3994601 1 86 1.7949123 1 + 9 -11.3963288 1 87 2.0902672 1 + 10 -11.3963287 1 88 2.1070554 1 + 11 -4.1185500 1 89 2.1152422 1 + 12 -2.7075008 1 90 2.1981216 1 + 13 -2.6962325 1 91 2.3194053 1 + 14 -1.5024234 1 92 2.3991832 1 + 15 -1.5012712 1 93 2.8517296 1 + 16 -1.5010474 1 94 2.9341421 1 + 17 -0.8402366 1 95 2.9364161 1 + 18 -0.8065708 1 96 2.9392033 1 + 19 -0.8030196 1 97 2.9506341 1 + 20 -0.7035633 1 98 3.0400754 1 + 21 -0.6541078 1 99 3.0631952 1 + 22 -0.6403147 1 100 3.2960910 1 + 23 -0.6356016 1 101 3.4782781 1 + 24 -0.6303351 1 102 3.4785883 1 + 25 -0.6139209 1 103 3.5510873 1 + 26 -0.5975380 1 104 3.7285810 1 + 27 -0.4929358 1 105 3.8181517 1 + 28 -0.3343394 1 106 3.8382627 1 + 29 -27.4060815 2 107 3.8450574 1 + 30 -20.6660593 2 108 4.1553303 1 + 31 -11.3963288 2 109 4.2742589 1 + 32 -2.6962325 2 110 4.4983522 1 + 33 -1.5012712 2 111 0.1066282 2 + 34 -0.8065708 2 112 0.1134177 2 + 35 -0.6541078 2 113 0.1358050 2 + 36 -0.6403147 2 114 0.1548844 2 + 37 -0.6304521 2 115 0.1883329 2 + 38 -0.6303351 2 116 0.3633545 2 + 39 -0.6139209 2 117 0.3902248 2 + 40 -0.4929358 2 118 0.5374590 2 + 41 -0.3343394 2 119 0.6496093 2 + 42 0.0239166 1 120 0.7240539 2 + 43 0.0854623 1 121 0.7724203 2 + 44 0.1066282 1 122 0.7921113 2 + 45 0.1134177 1 123 0.8689380 2 + 46 0.1318494 1 124 0.9235403 2 + 47 0.1548844 1 125 1.0187998 2 + 48 0.1883329 1 126 1.2271397 2 + 49 0.2496031 1 127 1.2433582 2 + 50 0.2999802 1 128 1.2729921 2 + 51 0.3633545 1 129 1.2876097 2 + 52 0.3902248 1 130 1.3153209 2 + 53 0.4029606 1 131 1.3189535 2 + 54 0.5122012 1 132 1.3370845 2 + 55 0.5349580 1 133 1.4158181 2 + 56 0.5374590 1 134 1.4327162 2 + 57 0.6496093 1 135 1.4430577 2 + 58 0.6768147 1 136 1.4814904 2 + 59 0.7240539 1 137 1.5527020 2 + 60 0.7836104 1 138 1.6862672 2 + 61 0.7921113 1 139 1.7949123 2 + 62 0.8284588 1 140 2.0902672 2 + 63 0.8689380 1 141 2.1981216 2 + 64 0.9053276 1 142 2.3991832 2 + 65 0.9235403 1 143 2.9341421 2 + 66 0.9865924 1 144 2.9343295 2 + 67 1.0187998 1 145 2.9364161 2 + 68 1.0197079 1 146 2.9392033 2 + 69 1.1657260 1 147 3.0631952 2 + 70 1.2271397 1 148 3.2288913 2 + 71 1.2433582 1 149 3.2960910 2 + 72 1.2729921 1 150 3.4782781 2 + 73 1.2886501 1 151 3.5510873 2 + 74 1.3153209 1 152 3.7285810 2 + 75 1.3333538 1 153 3.8450574 2 + 76 1.3370845 1 154 3.9364692 2 + 77 1.4158181 1 155 4.1553303 2 + 78 1.4327162 1 +------------------------------------------------------------------------ + -261.36178455390092 -31.929653014099959 -27.415515586787119 -27.406081463575337 -20.670302135981622 -20.666059348110728 -20.666059016366535 -11.399460090867755 -11.396328831265915 -11.396328712258292 -4.1185500494254139 -2.7075008311883062 -2.6962324748293649 -1.5024234363828364 -1.5012712206692835 -1.5010474424310705 -0.84023662020707435 -0.80657076508806724 -0.80301962458500842 -0.70356330235311604 -0.65410784016768897 -0.64031468800132307 -0.63560156577181337 -0.63033510863016695 -0.61392091228809953 -0.59753797107385498 -0.49293577606464500 -0.33433935165898565 -27.406081463574534 -20.666059348111631 -11.396328831267285 -2.6962324748294888 -1.5012712206701542 -0.80657076508902337 -0.65410784016805923 -0.64031468800063007 -0.63045213656920507 -0.63033510863057673 -0.61392091228851919 -0.49293577606415878 -0.33433935165488843 2.3916611873639609E-002 8.5462318370750773E-002 0.10662815270873012 0.11341774077814555 0.13184944898344844 0.15488442715808645 0.18833288562774053 0.24960308681638568 0.29998023674302648 0.36335447532266602 0.39022481107187740 0.40296060022847302 0.51220116639734647 0.53495798674839723 0.53745898729463770 0.64960925649699452 0.67681466772831322 0.72405388329002440 0.78361041236523954 0.79211127106758472 0.82845875430625626 0.86893800417785616 0.90532760498508347 0.92354031723105023 0.98659237287977408 1.0187998012251174 1.0197079228914394 1.1657259751390323 1.2271397220521645 1.2433581853977569 1.2729920598767117 1.2886501006124556 1.3153209240703587 1.3333538119406603 1.3370845307981560 1.4158180603002160 1.4327162438583925 1.4814904272066287 1.5408991758485870 1.5527019524352554 1.5810050450365001 1.6862671859778726 1.7131394788878402 1.7822659930196976 1.7949123377986358 2.0902671695201724 2.1070554345364929 2.1152422080494842 2.1981215531333458 2.3194052963617189 2.3991831659615350 2.8517296275923707 2.9341421315242457 2.9364161308492589 2.9392032644180204 2.9506340821398660 3.0400753524380364 3.0631951527227375 3.2960909785340573 3.4782780957711696 3.4785883273243532 3.5510872764835533 3.7285810339897218 3.8181517411489674 3.8382626638232429 3.8450573526267018 4.1553302975224540 4.2742589336337060 4.4983521515701996 0.10662815270802066 0.11341774077758948 0.13580500278500007 0.15488442716005194 0.18833288562689962 0.36335447531607901 0.39022481105945817 0.53745898727765917 0.64960925648084522 0.72405388328964770 0.77242031416025381 0.79211127106771240 0.86893800416823941 0.92354031722024899 1.0187998012207597 1.2271397220438456 1.2433581853977760 1.2729920598761688 1.2876096992538413 1.3153209240654897 1.3189535048021437 1.3370845307956112 1.4158180603011346 1.4327162438588876 1.4430576929036860 1.4814904271969469 1.5527019523416674 1.6862671859733795 1.7949123378003227 2.0902671695200730 2.1981215531340594 2.3991831659450349 2.9341421315241347 2.9343295340843358 2.9364161308488037 2.9392032644184942 3.0631951527249677 3.2288913128267120 3.2960909785338011 3.4782780957694386 3.5510872764849308 3.7285810339899372 3.8450573526271064 3.9364692087057973 4.1553302975238537 + @CHECKOUT-I, Total execution time (CPU/WALL): 222.49/ 27.09 seconds. +--executable xvtran finished with status 0 in 27.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774767 + PPPH 15379118 + PPHH 5492400 + PHPH 2842950 + PHHH 2030760 + HHHH 189246 + + TOTAL 36709241 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.78/ 4.39 seconds. +--executable xintprc finished with status 0 in 4.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.48/ 2.52 seconds. +--executable xfillfc finished with status 0 in 2.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00105 2.00105 2.00065 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98359 1.98348 1.98348 1.98333 1.96530 1.96528 1.96528 + 1.96376 1.95336 1.94218 1.94218 1.94159 1.94159 1.93963 1.93837 + 1.93837 1.93399 1.93267 1.93267 1.91590 1.90735 1.90735 1.87566 + 1.87566 0.12264 0.12264 0.10299 0.10299 0.08571 0.07870 0.07229 + 0.06828 0.06828 0.02796 0.02648 0.02648 0.02437 0.02350 0.02350 + 0.02125 0.01709 0.01709 0.01238 0.01209 0.01209 0.01167 0.01150 + 0.00939 0.00939 0.00937 0.00875 0.00875 0.00828 0.00801 0.00801 + 0.00797 0.00789 0.00789 0.00772 0.00772 0.00696 0.00686 0.00658 + 0.00658 0.00588 0.00563 0.00563 0.00522 0.00522 0.00488 0.00485 + 0.00485 0.00467 0.00467 0.00445 0.00445 0.00445 0.00426 0.00380 + 0.00380 0.00355 0.00328 0.00328 0.00317 0.00317 0.00281 0.00268 + 0.00261 0.00261 0.00241 0.00241 0.00234 0.00234 0.00223 0.00223 + 0.00205 0.00205 0.00198 0.00194 0.00194 0.00171 0.00157 0.00139 + 0.00139 0.00135 0.00132 0.00132 0.00122 0.00122 0.00120 0.00116 + 0.00113 0.00113 0.00100 0.00098 0.00091 0.00090 0.00090 0.00071 + 0.00071 0.00062 0.00062 0.00050 0.00050 0.00050 0.00047 0.00042 + 0.00042 0.00037 0.00032 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 427.09/ 22.85 seconds. +--executable xdens finished with status 0 in 22.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.71/ 4.50 seconds. +--executable xanti finished with status 0 in 4.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 243.12/ 8.98 seconds. +--executable xbcktrn finished with status 0 in 9.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3763430231 + FE#1 y -0.0000000000 + C #2 x 1.3216889021 + C #2 y 0.0000000000 + C #3 x -0.2458694875 + C #3 y 1.4257407010 + C #3 z -2.4694553325 + C #4 x -0.1229347438 + C #4 y -1.4257407009 + O #5 x -1.6695399458 + O #5 y 0.0000000000 + O #6 x 0.2268748346 + O #6 y -1.6871024718 + O #6 z 2.9221471987 + O #7 x 0.1134374173 + O #7 y 1.6871024718 + + + FE#1 0.3763430231 -0.0000000000 0.0000000000 + C #2 1.3216889021 0.0000000000 0.0000000000 + C #3 1 -0.1229347438 0.7128703505 -1.2347276662 + C #3 2 -0.1229347438 0.7128703505 1.2347276662 + C #4 -0.1229347438 -1.4257407009 0.0000000000 + O #5 -1.6695399458 0.0000000000 0.0000000000 + O #6 1 0.1134374173 -0.8435512359 1.4610735994 + O #6 2 0.1134374173 -0.8435512359 -1.4610735994 + O #7 0.1134374173 1.6871024718 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -41.9449965606 + FE#1 y 0.0000000008 + C #2 x 4.8480406922 + C #2 y -0.0000000001 + C #3 x -2.6856921479 + C #3 y 2.9379907017 + C #3 z -5.0887491688 + C #4 x -1.3428460742 + C #4 y -2.9379907024 + O #5 x 57.1823164657 + O #5 y -0.0000000000 + O #6 x -10.7045482502 + O #6 y 54.6164641345 + O #6 z -94.5984908107 + O #7 x -5.3522741251 + O #7 y -54.6164641346 + + + FE#1 -41.9449965606 0.0000000008 0.0000000000 + C #2 4.8480406922 -0.0000000001 0.0000000000 + C #3 1 -1.3428460739 1.4689953508 -2.5443745844 + C #3 2 -1.3428460739 1.4689953508 2.5443745844 + C #4 -1.3428460742 -2.9379907024 0.0000000000 + O #5 57.1823164657 -0.0000000000 0.0000000000 + O #6 1 -5.3522741251 27.3082320673 -47.2992454053 + O #6 2 -5.3522741251 27.3082320673 47.2992454053 + O #7 -5.3522741251 -54.6164641346 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1145777818 + FE#1 y -0.0000000000 + C #2 x 0.7093959918 + C #2 y 0.0000000000 + C #3 x -0.1402127112 + C #3 y 0.7065425029 + C #3 z -1.2237675127 + C #4 x -0.0701063556 + C #4 y -0.7065425029 + O #5 x -0.7727860088 + O #5 y 0.0000000000 + O #6 x 0.1060875347 + O #6 y -0.7774457734 + O #6 z 1.3465755796 + O #7 x 0.0530437674 + O #7 y 0.7774457734 + + + FE#1 0.1145777818 -0.0000000000 0.0000000000 + C #2 0.7093959918 0.0000000000 0.0000000000 + C #3 1 -0.0701063556 0.3532712514 -0.6118837563 + C #3 2 -0.0701063556 0.3532712514 0.6118837563 + C #4 -0.0701063556 -0.7065425029 0.0000000000 + O #5 -0.7727860088 0.0000000000 0.0000000000 + O #6 1 0.0530437674 -0.3887228867 0.6732877898 + O #6 2 0.0530437674 -0.3887228867 -0.6732877898 + O #7 0.0530437674 0.7774457734 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.73580579 -4.41197901 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.28 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.5800077847 + FE#1 y -0.0000000007 + C #2 x 1.9796085396 + C #2 y 0.0000000000 + C #3 x -0.1924140828 + C #3 y 2.3437206315 + C #3 z -4.0594432113 + C #4 x -0.0962070411 + C #4 y -2.3437206309 + O #5 x -33.2692384145 + O #5 y 0.0000000000 + O #6 x 5.9988288094 + O #6 y -31.6305715668 + O #6 z 54.7857570260 + O #7 x 2.9994144047 + O #7 y 31.6305715669 + + + FE#1 22.5800077847 -0.0000000007 0.0000000000 + C #2 1.9796085396 0.0000000000 0.0000000000 + C #3 1 -0.0962070414 1.1718603158 -2.0297216056 + C #3 2 -0.0962070414 1.1718603158 2.0297216056 + C #4 -0.0962070411 -2.3437206309 0.0000000000 + O #5 -33.2692384145 0.0000000000 0.0000000000 + O #6 1 2.9994144047 -15.8152857834 27.3928785130 + O #6 2 2.9994144047 -15.8152857834 -27.3928785130 + O #7 2.9994144047 31.6305715669 0.0000000000 + + + Evaluation of 2e integral derivatives required 82.23 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0158301968 + FE#1 y -0.0000000000 + C #2 x -0.0129697932 + C #2 y -0.0000000000 + C #3 x 0.0150668150 + C #3 y -0.0065675851 + C #3 z 0.0113753911 + C #4 x 0.0075334075 + C #4 y 0.0065675851 + O #5 x 0.0161237965 + O #5 y 0.0000000000 + O #6 x -0.0066160194 + O #6 y 0.0059925302 + O #6 z -0.0103793668 + O #7 x -0.0033080097 + O #7 y -0.0059925302 + + + FE#1 -0.0158301968 -0.0000000000 0.0000000000 + C #2 -0.0129697932 -0.0000000000 0.0000000000 + C #3 1 0.0075334075 -0.0032837926 0.0056876956 + C #3 2 0.0075334075 -0.0032837926 -0.0056876956 + C #4 0.0075334075 0.0065675851 0.0000000000 + O #5 0.0161237965 0.0000000000 0.0000000000 + O #6 1 -0.0033080097 0.0029962651 -0.0051896834 + O #6 2 -0.0033080097 0.0029962651 0.0051896834 + O #7 -0.0033080097 -0.0059925302 0.0000000000 + + + Molecular gradient norm 0.376E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.37998733 -0.96583163 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 85.46/ 51.12 seconds. +--executable xvdint finished with status 0 in 51.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.015830196832911 -0.000000000000018 0.000000000000000 + -0.012969793163417 -0.000000000000012 0.000000000000000 + 0.007533407516289 -0.003283792567192 0.005687695568020 + 0.007533407516289 -0.003283792567192 -0.005687695568020 + 0.007533407516120 0.006567585134916 0.000000000000000 + 0.016123796533739 0.000000000000033 0.000000000000000 + -0.003308009695343 0.002996265122012 -0.005189683424288 + -0.003308009695343 0.002996265122012 0.005189683424288 + -0.003308009695282 -0.005992530243912 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .64202E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.354969370630593 -0.012969793163432 + [rFeCE] 3.485363783663710 -0.006752389317644 + [aCAxC] 1.595598279429935 -0.019260691068040 + [rFeCE] 3.485363783663710 -0.006752389317644 + [aCAxC] 1.595598279429935 -0.019260691068040 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.485363783663710 -0.006752389317644 + [aCAxC] 1.595598279429935 -0.019260691068040 + [dnC ] -2.094395102393196 -0.000000000000458 + [rFeOA] 5.561412681893238 0.016123796533723 + [aCAxC] 1.595598279429935 -0.019260691068040 + [d0 ] 0.000000000000000 -0.000000000000006 + [rFeOE] 5.678337588971555 0.006119539399360 + [aCAxO] 1.610638945161843 0.017413698187432 + [d0 ] 0.000000000000000 -0.000000000000006 + [rFeOE] 5.678337588971554 0.006119539399360 + [aCAxO] 1.610638945161843 0.017413698187432 + [d0 ] 0.000000000000000 -0.000000000000006 + [rFeOE] 5.678337588971554 0.006119539399360 + [aCAxO] 1.610638945161843 0.017413698187432 + [d0 ] -0.000000000000000 -0.000000000000006 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 0.955685 -0.019272 -0.128190 0.035787 0.024168 + rFeCE -0.019272 1.032182 -0.303681 0.032153 -0.028449 + aCAxC -0.128190 -0.303681 0.923078 0.102923 0.279637 + rFeOA 0.035787 0.032153 0.102923 0.956336 -0.029379 + rFeOE 0.024168 -0.028449 0.279637 -0.029379 1.022527 + aCAxO 0.094475 0.238060 -0.534791 -0.080364 -0.216863 + + aCAxO + rFeCA 0.094475 + rFeCE 0.238060 + aCAxC -0.534791 + rFeOA -0.080364 + rFeOE -0.216863 + aCAxO 0.672733 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.010106 0.325976 0.736141 0.500618 0.289667 + rFeCE 0.006168 0.496226 -0.423931 -0.161489 0.604023 + aCAxC 0.626523 0.445208 -0.116455 0.033306 -0.000000 + rFeOA -0.003761 -0.307026 -0.469343 0.797761 0.201353 + rFeOE -0.008250 -0.465042 0.192171 -0.291198 0.714637 + aCAxO 0.779260 -0.372506 0.087207 -0.031225 0.000000 + + 6 + rFeCA 0.131184 + rFeCE 0.427880 + aCAxC -0.628163 + rFeOA -0.092045 + rFeOE -0.388891 + aCAxO 0.495392 + The eigenvalues of the Hessian matrix: + 0.24856 0.57513 0.98175 0.99045 1.00000 1.76666 + Gradients along Hessian eigenvectors: + -0.00098 -0.04830 -0.00300 0.00295 -0.00000 0.02683 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.05680. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0129697932 0.0138562196 1.7753733255 1.7892295450 + rFeCE -0.0067523893 0.0105040992 1.8443750769 1.8548791761 + aCAxC -0.0192606911 1.4021943084 91.4210472097 92.8232415181 + rFeOA 0.0161237965 -0.0149279935 2.9429728372 2.9280448437 + rFeOE 0.0061195394 -0.0096925143 3.0048468331 2.9951543188 + aCAxO 0.0174136982 -1.1698587381 92.2828138772 91.1129551391 +-------------------------------------------------------------------------- + Minimum force: 0.006119539 / RMS force: 0.014056120 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0304362803 0.0392142472 0.0392142472 + Rotational constants (in MHz): + 912.4568562376 1175.6137194821 1175.6137194821 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.70027423 0.00000000 -0.00000000 + C 6 2.68087960 0.00000000 -0.00000000 + C 6 -0.87292326 1.75047958 -3.03191957 + C 6 -0.87292326 -3.50095917 0.00000000 + C 6 -0.87292326 1.75047958 3.03191957 + O 8 4.83292863 0.00000000 -0.00000000 + O 8 -0.81021172 2.82947680 -4.90079758 + O 8 -0.81021172 -5.65895360 0.00000000 + O 8 -0.81021172 2.82947680 4.90079758 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.78923 0.00000 + C [ 3] 1.85488 2.63986 0.00000 + C [ 4] 1.85488 2.63986 3.20885 0.00000 + C [ 5] 1.85488 2.63986 3.20885 3.20885 0.00000 + O [ 6] 2.92804 1.13882 3.54246 3.54246 3.54246 + O [ 7] 2.99515 3.51859 1.14244 4.23660 4.23660 + O [ 8] 2.99515 3.51859 4.23660 1.14244 4.23660 + O [ 9] 2.99515 3.51859 4.23660 4.23660 1.14244 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.22908 0.00000 + O [ 8] 4.22908 5.18678 0.00000 + O [ 9] 4.22908 5.18678 5.18678 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0304362803 0.0392142472 0.0392142472 + Rotational constants (in MHz): + 912.4568562376 1175.6137194821 1175.6137194821 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.83/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.700274234663469 0.000000000000000 -0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.680879596184607 0.000000000000000 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.872923261555858 1.750479582611206 -3.031919574694572 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.872923261555858 -3.500959165222412 0.000000000000001 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.7102726458 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.63/ 0.07 SECONDS. + @TWOEL-I, 11930992 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14804064 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7655153 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34390209. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 46.66/ 17.82 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 47.45/ 17.91 seconds. +--executable xvmol finished with status 0 in 17.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.327565977589529 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.235042751185119 0.1180898274D+00 + current occupation vector + 28 13 + 28 13 + 2 -1713.236266654688279 0.3793203550D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.237616639959015 0.1005283236D+00 + current occupation vector + 28 13 + 28 13 + 4 -1713.238177485777669 0.3676388288D-01 + current occupation vector + 28 13 + 28 13 + 5 -1713.238277152041974 0.1545067018D-01 + current occupation vector + 28 13 + 28 13 + 6 -1713.238298636597392 0.3365603267D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.238303651428396 0.2860961265D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.238304252087346 0.1189779844D-02 + current occupation vector + 28 13 + 28 13 + 9 -1713.238304540134777 0.8501568165D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.238304813207378 0.1600075249D-02 + current occupation vector + 28 13 + 28 13 + 11 -1713.238304889281608 0.9378826089D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.238304891632197 0.8301975707D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.238304895201054 0.9050326622D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.238304896225145 0.3793929050D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.238304896812679 0.3927052031D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.238304897036414 0.2303191552D-04 + current occupation vector + 28 13 + 28 13 + 17 -1713.238304897058242 0.1028699085D-04 + current occupation vector + 28 13 + 28 13 + 18 -1713.238304897056878 0.4398510090D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.238304897055059 0.2773063457D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.238304897049602 0.1503657187D-05 + current occupation vector + 28 13 + 28 13 + 21 -1713.238304897051876 0.1480303108D-05 + current occupation vector + 28 13 + 28 13 + 22 -1713.238304897065973 0.1210313210D-05 + current occupation vector + 28 13 + 28 13 + 23 -1713.238304897069156 0.2341019369D-06 + current occupation vector + 28 13 + 28 13 + 24 -1713.238304897086437 0.1010851722D-06 + current occupation vector + 28 13 + 28 13 + 25 -1713.238304897058697 0.6289406551D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.238304897044600 0.3794046016D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.238304897060516 0.2790267850D-07 + current occupation vector + 28 13 + 28 13 + 28 -1713.238304897049147 0.4635755779D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.238304897075977 0.4580814394D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.238304897049147 0.7675664548D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.238304897066882 0.4214798732D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.238304897059152 0.3311861896D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.238304897055514 0.6757647775D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.238304897065063 0.1425133345D-08 + current occupation vector + 28 13 + 28 13 + 35 -1713.238304897042781 0.6116223084D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.238304897055059 0.9163776404D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.238304897067337 0.4383693408D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.238304897060971 0.2192686033D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.238304897058697 0.2345368344D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000156 + E(SCF)= -1713.238304897056878 0.8205258695D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3501559766 -7111.6992959282 A1 A' (1) + 2 2 -31.9172868580 -868.5135297806 A1 A' (1) + 3 3 -27.4036514676 -745.6912666461 A1 A' (1) + 4 98 -27.3935910396 -745.4175084803 E A'' (2) + 5 4 -27.3935910396 -745.4175084803 E A' (1) + 6 5 -20.6712062961 -562.4921198642 A1 A' (1) + 7 99 -20.6639746428 -562.2953365742 A'' (2) + 8 6 -20.6639746428 -562.2953365742 A' (1) + 9 7 -20.6639742773 -562.2953266272 A' (1) + 10 8 -11.3891729604 -309.9151520345 A1 A' (1) + 11 100 -11.3878046425 -309.8779182120 A'' (2) + 12 9 -11.3878046425 -309.8779182120 A' (1) + 13 10 -11.3878042134 -309.8779065349 A' (1) + 14 11 -4.1067072910 -111.7491866063 A1 A' (1) + 15 12 -2.6957994420 -73.3564321854 A1 A' (1) + 16 13 -2.6843510434 -73.0449054222 E A' (1) + 17 101 -2.6843510434 -73.0449054222 E A'' (2) + 18 14 -1.5226808688 -41.4342529164 A1 A' (1) + 19 15 -1.5126754234 -41.1619909060 A1 A' (1) + 20 102 -1.5125357034 -41.1581889306 E A'' (2) + 21 16 -1.5125357034 -41.1581889305 E A' (1) + 22 17 -0.8334246300 -22.6786371415 A1 A' (1) + 23 103 -0.8050231340 -21.9057931452 E A'' (2) + 24 18 -0.8050231340 -21.9057931452 E A' (1) + 25 19 -0.8042533566 -21.8848464377 A1 A' (1) + 26 20 -0.7018508637 -19.0983329411 A1 A' (1) + 27 104 -0.6589007391 -17.9296006351 E A'' (2) + 28 21 -0.6589007391 -17.9296006351 E A' (1) + 29 22 -0.6448225734 -17.5465142706 E A' (1) + 30 105 -0.6448225734 -17.5465142706 E A'' (2) + 31 23 -0.6378821428 -17.3576555528 A1 A' (1) + 32 106 -0.6363357251 -17.3155753857 A2 A'' (2) + 33 107 -0.6311392777 -17.1741728643 E A'' (2) + 34 24 -0.6311392777 -17.1741728643 E A' (1) + 35 108 -0.6200939051 -16.8736129949 E A'' (2) + 36 25 -0.6200939051 -16.8736129948 E A' (1) + 37 26 -0.6005993959 -16.3431404322 A1 A' (1) + 38 109 -0.4839871848 -13.1699608459 E A'' (2) + 39 27 -0.4839871848 -13.1699608459 E A' (1) + 40 28 -0.3248766944 -8.8403442883 E A' (1) + 41 110 -0.3248766944 -8.8403442882 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0291595206 0.7934708955 A1 A' (1) + 43 30 0.0904256262 2.4606063825 A1 A' (1) + 44 111 0.1132427962 3.0814931446 E A'' (2) + 45 31 0.1132427962 3.0814931447 E A' (1) + 46 112 0.1186465934 3.2285379423 E A'' (2) + 47 32 0.1186465934 3.2285379423 E A' (1) + 48 33 0.1354422639 3.6855713706 A1 A' (1) + 49 113 0.1471409601 4.0039090782 A2 A'' (2) + 50 34 0.1600908525 4.3562935664 E A' (1) + 51 114 0.1600908525 4.3562935664 E A'' (2) + 52 115 0.2014094942 5.4806309665 E A'' (2) + 53 35 0.2014094942 5.4806309665 E A' (1) + 54 36 0.2624687818 7.1421386527 A1 A' (1) + 55 37 0.3072849594 8.3616488424 A1 A' (1) + 56 116 0.3673368508 9.9957438841 E A'' (2) + 57 38 0.3673368508 9.9957438842 E A' (1) + 58 39 0.3980010040 10.8301579147 A1 A' (1) + 59 117 0.4003413073 10.8938408033 E A'' (2) + 60 40 0.4003413073 10.8938408034 E A' (1) + 61 41 0.5254808704 14.2990614337 A1 A' (1) + 62 42 0.5396571889 14.6848186716 A1 A' (1) + 63 118 0.5410398394 14.7224425053 E A'' (2) + 64 43 0.5410398395 14.7224425062 E A' (1) + 65 119 0.6567664135 17.8715226819 E A'' (2) + 66 44 0.6567664135 17.8715226819 E A' (1) + 67 45 0.6698865853 18.2285407066 A1 A' (1) + 68 46 0.7178813533 19.5345447405 E A' (1) + 69 120 0.7178813533 19.5345447405 E A'' (2) + 70 121 0.7719277989 21.0052232942 A2 A'' (2) + 71 47 0.7792856095 21.2054394994 A1 A' (1) + 72 48 0.7992763462 21.7494150989 E A' (1) + 73 122 0.7992763462 21.7494150989 E A'' (2) + 74 49 0.8350820949 22.7237390555 A1 A' (1) + 75 123 0.8658355676 23.5605835916 E A'' (2) + 76 50 0.8658355676 23.5605835917 E A' (1) + 77 51 0.9266122369 25.2144008428 A1 A' (1) + 78 124 0.9300790655 25.3087380440 E A'' (2) + 79 52 0.9300790655 25.3087380446 E A' (1) + 80 53 0.9991364218 27.1878842419 A1 A' (1) + 81 54 1.0145985801 27.6086309602 A1 A' (1) + 82 125 1.0228353810 27.8327657073 E A'' (2) + 83 55 1.0228353810 27.8327657073 E A' (1) + 84 56 1.1894426573 32.3663801811 A1 A' (1) + 85 126 1.2285197783 33.4297227012 E A'' (2) + 86 57 1.2285197783 33.4297227015 E A' (1) + 87 58 1.2479625178 33.9587865403 E A' (1) + 88 127 1.2479625178 33.9587865403 E A'' (2) + 89 128 1.2869583345 35.0199166601 E A'' (2) + 90 59 1.2869583345 35.0199166602 E A' (1) + 91 129 1.2878060837 35.0429850897 A2 A'' (2) + 92 130 1.2984042326 35.3313753825 E A'' (2) + 93 60 1.2984042326 35.3313753827 E A' (1) + 94 61 1.3014191123 35.4134144288 A1 A' (1) + 95 131 1.3209958243 35.9461238450 A2 A'' (2) + 96 62 1.3347787932 36.3211774947 A1 A' (1) + 97 63 1.3697252688 37.2721194418 E A' (1) + 98 132 1.3697252688 37.2721194419 E A'' (2) + 99 133 1.4051748957 38.2367528306 E A'' (2) + 100 64 1.4051748957 38.2367528306 E A' (1) + 101 134 1.4426891983 39.2575689026 E A'' (2) + 102 65 1.4426891983 39.2575689027 E A' (1) + 103 135 1.4605502137 39.7435918388 A2 A'' (2) + 104 136 1.4859473045 40.4346818158 E A'' (2) + 105 66 1.4859473046 40.4346818165 E A' (1) + 106 67 1.5464969219 42.0823206676 A1 A' (1) + 107 137 1.5798508175 42.9899263099 E A'' (2) + 108 68 1.5798508175 42.9899263111 E A' (1) + 109 69 1.5921196919 43.3237793548 A1 A' (1) + 110 70 1.6786665810 45.6788399361 E A' (1) + 111 138 1.6786665810 45.6788399362 E A'' (2) + 112 71 1.6958200291 46.1456089893 A1 A' (1) + 113 72 1.7988846403 48.9501396398 E A' (1) + 114 139 1.7988846403 48.9501396400 E A'' (2) + 115 73 1.8119741310 49.3063227900 A1 A' (1) + 116 74 2.1063121258 57.3156668148 A1 A' (1) + 117 75 2.1204058224 57.6991757965 E A' (1) + 118 140 2.1204058224 57.6991757966 E A'' (2) + 119 76 2.1247423163 57.8171777955 A1 A' (1) + 120 141 2.1825615190 59.3905182872 E A'' (2) + 121 77 2.1825615190 59.3905182873 E A' (1) + 122 78 2.3129401507 62.9383012223 A1 A' (1) + 123 142 2.4084711069 65.5378306985 E A'' (2) + 124 79 2.4084711069 65.5378306986 E A' (1) + 125 80 2.8486286820 77.5151272297 A1 A' (1) + 126 143 2.9371599727 79.9241861246 E A'' (2) + 127 81 2.9371599727 79.9241861246 E A' (1) + 128 144 2.9375553678 79.9349453712 A2 A'' (2) + 129 82 2.9402637130 80.0086431909 E A' (1) + 130 145 2.9402637130 80.0086431909 E A'' (2) + 131 83 2.9434367138 80.0949849316 E A' (1) + 132 146 2.9434367138 80.0949849316 E A'' (2) + 133 84 2.9556799479 80.4281402690 A1 A' (1) + 134 85 3.0727613887 83.6140882458 E A' (1) + 135 147 3.0727613887 83.6140882460 E A'' (2) + 136 86 3.0826244632 83.8824761457 A1 A' (1) + 137 148 3.2453456515 88.3103447877 A2 A'' (2) + 138 87 3.3020755395 89.8540435224 E A' (1) + 139 149 3.3020755395 89.8540435224 E A'' (2) + 140 150 3.4939652933 95.0756291818 E A'' (2) + 141 88 3.4939652933 95.0756291819 E A' (1) + 142 89 3.4977234975 95.1778951176 A1 A' (1) + 143 90 3.5816194626 97.4608203887 E A' (1) + 144 151 3.5816194626 97.4608203887 E A'' (2) + 145 91 3.7446911707 101.8982271616 E A' (1) + 146 152 3.7446911707 101.8982271616 E A'' (2) + 147 92 3.8522487503 104.8250176964 A1 A' (1) + 148 93 3.8596793499 105.0272145923 E A' (1) + 149 153 3.8596793499 105.0272145924 E A'' (2) + 150 94 3.8724464756 105.3746257426 A1 A' (1) + 151 154 3.9383349558 107.1675424407 A2 A'' (2) + 152 95 4.1631830067 113.2859689592 E A' (1) + 153 155 4.1631830067 113.2859689594 E A'' (2) + 154 96 4.2945758508 116.8613500178 A1 A' (1) + 155 97 4.4802044696 121.9125615324 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 121.42/ 11.84 seconds. +--executable xvscf finished with status 0 in 11.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11930992 AO integrals were read. + 7477332 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7655153 AO integrals were read. + 5301343 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14804064 AO integrals were read. + 10289435 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5226809 1 70 2.1063121 1 + 2 -1.5126754 1 71 2.1204058 1 + 3 -1.5125357 1 72 2.1247423 1 + 4 -0.8334246 1 73 2.1825615 1 + 5 -0.8050231 1 74 2.3129402 1 + 6 -0.8042534 1 75 2.4084711 1 + 7 -0.7018509 1 76 2.8486287 1 + 8 -0.6589007 1 77 2.9371600 1 + 9 -0.6448226 1 78 2.9402637 1 + 10 -0.6378821 1 79 2.9434367 1 + 11 -0.6311393 1 80 2.9556799 1 + 12 -0.6200939 1 81 3.0727614 1 + 13 -0.6005994 1 82 3.0826245 1 + 14 -0.4839872 1 83 3.3020755 1 + 15 -0.3248767 1 84 3.4939653 1 + 16 -1.5125357 2 85 3.4977235 1 + 17 -0.8050231 2 86 3.5816195 1 + 18 -0.6589007 2 87 3.7446912 1 + 19 -0.6448226 2 88 3.8522488 1 + 20 -0.6363357 2 89 3.8596793 1 + 21 -0.6311393 2 90 3.8724465 1 + 22 -0.6200939 2 91 4.1631830 1 + 23 -0.4839872 2 92 4.2945759 1 + 24 -0.3248767 2 93 4.4802045 1 + 25 0.0291595 1 94 0.1132428 2 + 26 0.0904256 1 95 0.1186466 2 + 27 0.1132428 1 96 0.1471410 2 + 28 0.1186466 1 97 0.1600909 2 + 29 0.1354423 1 98 0.2014095 2 + 30 0.1600909 1 99 0.3673369 2 + 31 0.2014095 1 100 0.4003413 2 + 32 0.2624688 1 101 0.5410398 2 + 33 0.3072850 1 102 0.6567664 2 + 34 0.3673369 1 103 0.7178814 2 + 35 0.3980010 1 104 0.7719278 2 + 36 0.4003413 1 105 0.7992763 2 + 37 0.5254809 1 106 0.8658356 2 + 38 0.5396572 1 107 0.9300791 2 + 39 0.5410398 1 108 1.0228354 2 + 40 0.6567664 1 109 1.2285198 2 + 41 0.6698866 1 110 1.2479625 2 + 42 0.7178814 1 111 1.2869583 2 + 43 0.7792856 1 112 1.2878061 2 + 44 0.7992763 1 113 1.2984042 2 + 45 0.8350821 1 114 1.3209958 2 + 46 0.8658356 1 115 1.3697253 2 + 47 0.9266122 1 116 1.4051749 2 + 48 0.9300791 1 117 1.4426892 2 + 49 0.9991364 1 118 1.4605502 2 + 50 1.0145986 1 119 1.4859473 2 + 51 1.0228354 1 120 1.5798508 2 + 52 1.1894427 1 121 1.6786666 2 + 53 1.2285198 1 122 1.7988846 2 + 54 1.2479625 1 123 2.1204058 2 + 55 1.2869583 1 124 2.1825615 2 + 56 1.2984042 1 125 2.4084711 2 + 57 1.3014191 1 126 2.9371600 2 + 58 1.3347788 1 127 2.9375554 2 + 59 1.3697253 1 128 2.9402637 2 + 60 1.4051749 1 129 2.9434367 2 + 61 1.4426892 1 130 3.0727614 2 + 62 1.4859473 1 131 3.2453457 2 + 63 1.5464969 1 132 3.3020755 2 + 64 1.5798508 1 133 3.4939653 2 + 65 1.5921197 1 134 3.5816195 2 + 66 1.6786666 1 135 3.7446912 2 + 67 1.6958200 1 136 3.8596793 2 + 68 1.7988846 1 137 3.9383350 2 + 69 1.8119741 1 138 4.1631830 2 +------------------------------------------------------------------------ + -1.5226808687850641 -1.5126754234033464 -1.5125357033683640 -0.83342462998437417 -0.80502313400132575 -0.80425335661736397 -0.70185086367722016 -0.65890073913364744 -0.64482257343041638 -0.63788214284002764 -0.63113927770106759 -0.62009390506943263 -0.60059939592160150 -0.48398718478434932 -0.32487669437173139 -1.5125357033685602 -0.80502313400166536 -0.65890073913381542 -0.64482257343007077 -0.63633572505824265 -0.63113927770129896 -0.62009390506961770 -0.48398718478448477 -0.32487669437004091 2.9159520624592886E-002 9.0425626153978853E-002 0.11324279620064495 0.11864659340709893 0.13544226386509131 0.16009085250544278 0.20140949418058759 0.26246878182109168 0.30728495936897288 0.36733685080494188 0.39800100404575206 0.40034130728554718 0.52548087039735669 0.53965718889459147 0.54103983946026157 0.65676641349603149 0.66988658527945888 0.71788135330485114 0.77928560954556425 0.79927634619596455 0.83508209492677044 0.86583556761569713 0.92661223694958172 0.93007906553710196 0.99913642177938311 1.0145985801003454 1.0228353809951631 1.1894426573361654 1.2285197782877146 1.2479625177858802 1.2869583345110012 1.2984042326437586 1.3014191122984200 1.3347787931540851 1.3697252687931718 1.4051748956872112 1.4426891983261159 1.4859473045567302 1.5464969218565705 1.5798508175493613 1.5921196918922047 1.6786665809914190 1.6958200291012175 1.7988846403098115 1.8119741310171851 2.1063121257847621 2.1204058223846056 2.1247423163152259 2.1825615189881589 2.3129401507138931 2.4084711069345204 2.8486286819849020 2.9371599727126281 2.9402637129763720 2.9434367137559252 2.9556799478639806 3.0727613887440426 3.0826244631765900 3.3020755395462436 3.4939652932862133 3.4977234974981335 3.5816194625617279 3.7446911707412118 3.8522487502943150 3.8596793499414450 3.8724464755661629 4.1631830066838624 4.2945758508489149 4.4802044695891370 0.11324279619758357 0.11864659340677859 0.14714096006765517 0.16009085250629937 0.20140949418034601 0.36733685080256689 0.40034130728235828 0.54103983942546330 0.65676641349540266 0.71788135330605474 0.77192779894600394 0.79927634619694732 0.86583556761174962 0.93007906551395070 1.0228353809929098 1.2285197782772168 1.2479625177868845 1.2869583345083073 1.2878060837461582 1.2984042326371494 1.3209958243059798 1.3697252687975519 1.4051748956869929 1.4426891983237926 1.4605502136563582 1.4859473045315956 1.5798508175025203 1.6786665809934656 1.7988846403163996 2.1204058223888635 2.1825615189871743 2.4084711069314917 2.9371599727126116 2.9375553677716506 2.9402637129764306 2.9434367137559589 3.0727613887499703 3.2453456514708279 3.3020755395462991 3.4939652932825140 3.5816194625631455 3.7446911707414050 3.8596793499447157 3.9383349558304142 4.1631830066881657 + @CHECKOUT-I, Total execution time (CPU/WALL): 165.37/ 22.05 seconds. +--executable xvtran finished with status 0 in 22.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774698 + PPPH 8991713 + PPHH 1877883 + PHPH 988396 + PHHH 412545 + HHHH 22875 + + TOTAL 23068110 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.238304897057 a.u. + E2(AA) = -0.269957650614 a.u. + E2(AB) = -1.202950494664 a.u. + E2(TOT) = -1.742865795892 a.u. + Total MP2 energy = -1714.981170692949 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07739 [ 15 15 30 30]-0.07739 [ 24 15 97 30]-0.05366 +[ 15 24 30 97]-0.05366 [ 23 15 95 30]-0.04555 [ 15 23 30 95]-0.04555 +[ 24 14 97 28]-0.04555 [ 14 24 28 97]-0.04555 [ 23 23 95 95]-0.04530 +[ 14 14 28 28]-0.04530 [ 24 23 97 95]-0.04155 [ 23 24 95 97]-0.04155 +[ 15 14 30 28]-0.04155 [ 14 15 28 30]-0.04155 [ 23 14 95 28]-0.03767 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6803753930. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.60/ 3.05 seconds. +--executable xintprc finished with status 0 in 3.08 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.742865795892 a.u. + The total correlation energy is -1.410598295627 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10357307E+00. + Largest element of DIIS residual : -0.10357307E+00. + The total correlation energy is -1.708712927844 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.93635699E-01. + Largest element of DIIS residual : -0.21419192E-01. + The total correlation energy is -1.588096067061 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.38745720E-01. + Largest element of DIIS residual : -0.18119464E-01. + The total correlation energy is -1.591814500840 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.11217077E-01. + Largest element of DIIS residual : -0.79274493E-02. + The total correlation energy is -1.610378471265 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.41901158E-02. + Largest element of DIIS residual : -0.37930510E-02. + The total correlation energy is -1.611449408716 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.38539240E-02. + Largest element of DIIS residual : -0.26739280E-02. + The total correlation energy is -1.612466429750 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14540553E-02. + Largest element of DIIS residual : -0.90003508E-03. + The total correlation energy is -1.614276221090 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.84297222E-03. + Largest element of DIIS residual : 0.35216987E-03. + The total correlation energy is -1.613815736920 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.31739887E-03. + Largest element of DIIS residual : -0.15920164E-03. + The total correlation energy is -1.613727779616 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.14254791E-03. + Largest element of DIIS residual : 0.10961934E-03. + The total correlation energy is -1.613910220793 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.83291201E-04. + Largest element of DIIS residual : 0.80209182E-04. + The total correlation energy is -1.613805297954 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.48549541E-04. + Largest element of DIIS residual : 0.29962700E-04. + The total correlation energy is -1.613852189868 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.25676211E-04. + Largest element of DIIS residual : -0.20175598E-04. + The total correlation energy is -1.613869973139 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12795347E-04. + Largest element of DIIS residual : 0.11890244E-04. + The total correlation energy is -1.613856773541 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13129445E-04. + Largest element of DIIS residual : 0.93374604E-05. + The total correlation energy is -1.613855320715 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.11368682E-04. + Largest element of DIIS residual : 0.53735915E-05. + The total correlation energy is -1.613861972398 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.56919104E-05. + Largest element of DIIS residual : 0.55701140E-05. + The total correlation energy is -1.613854303137 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.29777387E-05. + Largest element of DIIS residual : -0.27407249E-05. + The total correlation energy is -1.613857151446 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32665206E-05. + Largest element of DIIS residual : -0.20105273E-05. + The total correlation energy is -1.613856418031 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.12744479E-05. + Largest element of DIIS residual : -0.12105181E-05. + The total correlation energy is -1.613855347051 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11186549E-05. + Largest element of DIIS residual : 0.68967424E-06. + The total correlation energy is -1.613855025714 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.46857545E-06. + Largest element of DIIS residual : 0.44989380E-06. + The total correlation energy is -1.613855303326 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.28514320E-06. + Largest element of DIIS residual : 0.21828109E-06. + The total correlation energy is -1.613854761741 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.17258447E-06. + Largest element of DIIS residual : -0.26477120E-06. + The total correlation energy is -1.613854971490 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.23066263E-06. + Largest element of DIIS residual : -0.10042806E-06. + The total correlation energy is -1.613854879395 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.62245611E-07. + Largest element of DIIS residual : 0.72036940E-07. + The total correlation energy is -1.613854820868 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.91111043E-07. + Largest element of DIIS residual : -0.59263406E-07. + The total correlation energy is -1.613854834147 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.46883222E-07. + Largest element of DIIS residual : -0.51157095E-07. + The total correlation energy is -1.613854871410 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.33963887E-07. + Largest element of DIIS residual : 0.30758383E-07. + The total correlation energy is -1.613854844331 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.34606983E-07. + Largest element of DIIS residual : -0.36092108E-07. + The total correlation energy is -1.613854871406 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.14843160E-07. + Largest element of DIIS residual : -0.12890053E-07. + The total correlation energy is -1.613854869780 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.14468737E-07. + Largest element of DIIS residual : 0.90029773E-08. + The total correlation energy is -1.613854871332 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.80093327E-08. + Largest element of DIIS residual : -0.35530947E-08. + Amplitude equations converged in 33iterations. + The total correlation energy is -1.613854876795 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 95 ]-0.11751 [ 14 28 ]-0.11751 [ 13 33 ]-0.08510 +[ 13 25 ]-0.06559 [ 13 32 ] 0.06245 [ 18 95 ] 0.05897 +[ 8 28 ] 0.05897 [ 14 27 ] 0.05445 [ 23 94 ] 0.05445 +[ 13 35 ]-0.04961 [ 20 96 ] 0.04803 [ 13 29 ]-0.04462 +[ 13 37 ]-0.04224 [ 10 32 ] 0.04019 [ 9 30 ] 0.03893 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.2995050702. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05825 [ 15 15 30 30]-0.05825 [ 23 23 95 95]-0.04446 +[ 14 14 28 28]-0.04446 [ 23 14 95 28]-0.03054 [ 14 23 28 95]-0.03054 +[ 23 15 95 30]-0.03049 [ 15 23 30 95]-0.03049 [ 24 14 97 28]-0.03049 +[ 14 24 28 97]-0.03049 [ 18 18 98 98]-0.02965 [ 8 8 31 31]-0.02965 +[ 24 15 97 30]-0.02818 [ 15 24 30 97]-0.02818 [ 20 20 96 96]-0.02802 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6756219054. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.742865795892 -1714.981170692949 DIIS + 1 -1.410598295627 -1714.648903192684 DIIS + 2 -1.708712927844 -1714.947017824901 DIIS + 3 -1.588096067061 -1714.826400964117 DIIS + 4 -1.591814500840 -1714.830119397896 DIIS + 5 -1.610378471265 -1714.848683368322 DIIS + 6 -1.611449408716 -1714.849754305773 DIIS + 7 -1.612466429750 -1714.850771326807 DIIS + 8 -1.614276221090 -1714.852581118147 DIIS + 9 -1.613815736920 -1714.852120633977 DIIS + 10 -1.613727779616 -1714.852032676673 DIIS + 11 -1.613910220793 -1714.852215117850 DIIS + 12 -1.613805297954 -1714.852110195011 DIIS + 13 -1.613852189868 -1714.852157086925 DIIS + 14 -1.613869973139 -1714.852174870196 DIIS + 15 -1.613856773541 -1714.852161670598 DIIS + 16 -1.613855320715 -1714.852160217772 DIIS + 17 -1.613861972398 -1714.852166869455 DIIS + 18 -1.613854303137 -1714.852159200193 DIIS + 19 -1.613857151446 -1714.852162048503 DIIS + 20 -1.613856418031 -1714.852161315088 DIIS + 21 -1.613855347051 -1714.852160244108 DIIS + 22 -1.613855025714 -1714.852159922771 DIIS + 23 -1.613855303326 -1714.852160200383 DIIS + 24 -1.613854761741 -1714.852159658798 DIIS + 25 -1.613854971490 -1714.852159868547 DIIS + 26 -1.613854879395 -1714.852159776452 DIIS + 27 -1.613854820868 -1714.852159717925 DIIS + 28 -1.613854834147 -1714.852159731204 DIIS + 29 -1.613854871410 -1714.852159768467 DIIS + 30 -1.613854844331 -1714.852159741388 DIIS + 31 -1.613854871406 -1714.852159768463 DIIS + 32 -1.613854869780 -1714.852159766837 DIIS + 33 -1.613854876795 -1714.852159773852 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852159773852 + E(CCSD + T(CCSD)) = -1714.978492593259 + E(CCSD(T)) = -1714.946212631049 + @CHECKOUT-I, Total execution time (CPU/WALL): 27308.71/ 875.07 seconds. +--executable xvcc finished with status 0 in 875.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.69589566E-01. + Largest element of DIIS residual : 0.69589566E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.65808897E-01. + Largest element of DIIS residual : -0.73689965E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.70026202E-02. + Largest element of DIIS residual : 0.22717099E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.16126549E-02. + Largest element of DIIS residual : -0.14862327E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.79317388E-03. + Largest element of DIIS residual : 0.62909736E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45155372E-03. + Largest element of DIIS residual : -0.39050524E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.21951070E-03. + Largest element of DIIS residual : 0.14095994E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.84946065E-04. + Largest element of DIIS residual : 0.11449352E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.52158224E-04. + Largest element of DIIS residual : 0.49902179E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.30834169E-04. + Largest element of DIIS residual : 0.26012288E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.20573905E-04. + Largest element of DIIS residual : 0.16635867E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.83037935E-05. + Largest element of DIIS residual : -0.72232759E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.81156968E-05. + Largest element of DIIS residual : -0.49286501E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.41555561E-05. + Largest element of DIIS residual : -0.44432023E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.22893084E-05. + Largest element of DIIS residual : -0.17569546E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.15883425E-05. + Largest element of DIIS residual : -0.94504727E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.69521566E-06. + Largest element of DIIS residual : -0.51379215E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.41156022E-06. + Largest element of DIIS residual : -0.37963404E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.29801484E-06. + Largest element of DIIS residual : -0.22689890E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.24346561E-06. + Largest element of DIIS residual : 0.15940407E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.81199306E-07. + Largest element of DIIS residual : -0.58529476E-07. + Convergence information after 22 iterations: + Largest element of residual vector : -0.46871164E-07. + Largest element of DIIS residual : -0.30811208E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.25609869E-07. + Largest element of DIIS residual : -0.19648785E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.15639460E-07. + Largest element of DIIS residual : -0.15235985E-07. + Convergence information after 25 iterations: + Largest element of residual vector : -0.11702571E-07. + Largest element of DIIS residual : -0.94245592E-08. + Amplitude equations converged in 25 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2160.65/ 75.40 seconds. +--executable xlambda finished with status 0 in 75.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.238304897056878 0.0000000000D+00 + + + calling reload -8891339067806 -8891339067961 -8891339037317 -8891339013292 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000156 + E(SCF)= -1713.238304897056878 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3501559766 -7111.6992959282 A1 A' (1) + 2 2 -31.9172868580 -868.5135297806 A1 A' (1) + 3 3 -27.4036514676 -745.6912666461 A1 A' (1) + 4 98 -27.3935910396 -745.4175084803 E A'' (2) + 5 4 -27.3935910396 -745.4175084803 E A' (1) + 6 5 -20.6712062961 -562.4921198642 A1 A' (1) + 7 99 -20.6639746428 -562.2953365742 A'' (2) + 8 6 -20.6639746428 -562.2953365742 A' (1) + 9 7 -20.6639742773 -562.2953266272 A' (1) + 10 8 -11.3891729604 -309.9151520345 A1 A' (1) + 11 100 -11.3878046425 -309.8779182120 A'' (2) + 12 9 -11.3878046425 -309.8779182120 A' (1) + 13 10 -11.3878042134 -309.8779065349 A' (1) + 14 11 -4.1067072910 -111.7491866063 A1 A' (1) + 15 12 -2.6957994420 -73.3564321854 A1 A' (1) + 16 13 -2.6843510434 -73.0449054222 E A' (1) + 17 101 -2.6843510434 -73.0449054222 E A'' (2) + 18 14 -1.5226808688 -41.4342529164 A1 A' (1) + 19 15 -1.5126754234 -41.1619909060 A1 A' (1) + 20 102 -1.5125357034 -41.1581889306 E A'' (2) + 21 16 -1.5125357034 -41.1581889305 E A' (1) + 22 17 -0.8334246300 -22.6786371415 A1 A' (1) + 23 103 -0.8050231340 -21.9057931452 E A'' (2) + 24 18 -0.8050231340 -21.9057931452 E A' (1) + 25 19 -0.8042533566 -21.8848464377 A1 A' (1) + 26 20 -0.7018508637 -19.0983329411 A1 A' (1) + 27 104 -0.6589007391 -17.9296006351 E A'' (2) + 28 21 -0.6589007391 -17.9296006351 E A' (1) + 29 22 -0.6448225734 -17.5465142706 E A' (1) + 30 105 -0.6448225734 -17.5465142706 E A'' (2) + 31 23 -0.6378821428 -17.3576555528 A1 A' (1) + 32 106 -0.6363357251 -17.3155753857 A2 A'' (2) + 33 107 -0.6311392777 -17.1741728643 E A'' (2) + 34 24 -0.6311392777 -17.1741728643 E A' (1) + 35 108 -0.6200939051 -16.8736129949 E A'' (2) + 36 25 -0.6200939051 -16.8736129948 E A' (1) + 37 26 -0.6005993959 -16.3431404322 A1 A' (1) + 38 109 -0.4839871848 -13.1699608459 E A'' (2) + 39 27 -0.4839871848 -13.1699608459 E A' (1) + 40 28 -0.3248766944 -8.8403442883 E A' (1) + 41 110 -0.3248766944 -8.8403442882 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0291595206 0.7934708955 A1 A' (1) + 43 30 0.0904256262 2.4606063825 A1 A' (1) + 44 111 0.1132427962 3.0814931446 E A'' (2) + 45 31 0.1132427962 3.0814931447 E A' (1) + 46 112 0.1186465934 3.2285379423 E A'' (2) + 47 32 0.1186465934 3.2285379423 E A' (1) + 48 33 0.1354422639 3.6855713706 A1 A' (1) + 49 113 0.1471409601 4.0039090782 A2 A'' (2) + 50 34 0.1600908525 4.3562935664 E A' (1) + 51 114 0.1600908525 4.3562935664 E A'' (2) + 52 115 0.2014094942 5.4806309665 E A'' (2) + 53 35 0.2014094942 5.4806309665 E A' (1) + 54 36 0.2624687818 7.1421386527 A1 A' (1) + 55 37 0.3072849594 8.3616488424 A1 A' (1) + 56 116 0.3673368508 9.9957438841 E A'' (2) + 57 38 0.3673368508 9.9957438842 E A' (1) + 58 39 0.3980010040 10.8301579147 A1 A' (1) + 59 117 0.4003413073 10.8938408033 E A'' (2) + 60 40 0.4003413073 10.8938408034 E A' (1) + 61 41 0.5254808704 14.2990614337 A1 A' (1) + 62 42 0.5396571889 14.6848186716 A1 A' (1) + 63 118 0.5410398394 14.7224425053 E A'' (2) + 64 43 0.5410398395 14.7224425062 E A' (1) + 65 119 0.6567664135 17.8715226819 E A'' (2) + 66 44 0.6567664135 17.8715226819 E A' (1) + 67 45 0.6698865853 18.2285407066 A1 A' (1) + 68 46 0.7178813533 19.5345447405 E A' (1) + 69 120 0.7178813533 19.5345447405 E A'' (2) + 70 121 0.7719277989 21.0052232942 A2 A'' (2) + 71 47 0.7792856095 21.2054394994 A1 A' (1) + 72 48 0.7992763462 21.7494150989 E A' (1) + 73 122 0.7992763462 21.7494150989 E A'' (2) + 74 49 0.8350820949 22.7237390555 A1 A' (1) + 75 123 0.8658355676 23.5605835916 E A'' (2) + 76 50 0.8658355676 23.5605835917 E A' (1) + 77 51 0.9266122369 25.2144008428 A1 A' (1) + 78 124 0.9300790655 25.3087380440 E A'' (2) + 79 52 0.9300790655 25.3087380446 E A' (1) + 80 53 0.9991364218 27.1878842419 A1 A' (1) + 81 54 1.0145985801 27.6086309602 A1 A' (1) + 82 125 1.0228353810 27.8327657073 E A'' (2) + 83 55 1.0228353810 27.8327657073 E A' (1) + 84 56 1.1894426573 32.3663801811 A1 A' (1) + 85 126 1.2285197783 33.4297227012 E A'' (2) + 86 57 1.2285197783 33.4297227015 E A' (1) + 87 58 1.2479625178 33.9587865403 E A' (1) + 88 127 1.2479625178 33.9587865403 E A'' (2) + 89 128 1.2869583345 35.0199166601 E A'' (2) + 90 59 1.2869583345 35.0199166602 E A' (1) + 91 129 1.2878060837 35.0429850897 A2 A'' (2) + 92 130 1.2984042326 35.3313753825 E A'' (2) + 93 60 1.2984042326 35.3313753827 E A' (1) + 94 61 1.3014191123 35.4134144288 A1 A' (1) + 95 131 1.3209958243 35.9461238450 A2 A'' (2) + 96 62 1.3347787932 36.3211774947 A1 A' (1) + 97 63 1.3697252688 37.2721194418 E A' (1) + 98 132 1.3697252688 37.2721194419 E A'' (2) + 99 133 1.4051748957 38.2367528306 E A'' (2) + 100 64 1.4051748957 38.2367528306 E A' (1) + 101 134 1.4426891983 39.2575689026 E A'' (2) + 102 65 1.4426891983 39.2575689027 E A' (1) + 103 135 1.4605502137 39.7435918388 A2 A'' (2) + 104 136 1.4859473045 40.4346818158 E A'' (2) + 105 66 1.4859473046 40.4346818165 E A' (1) + 106 67 1.5464969219 42.0823206676 A1 A' (1) + 107 137 1.5798508175 42.9899263099 E A'' (2) + 108 68 1.5798508175 42.9899263111 E A' (1) + 109 69 1.5921196919 43.3237793548 A1 A' (1) + 110 70 1.6786665810 45.6788399361 E A' (1) + 111 138 1.6786665810 45.6788399362 E A'' (2) + 112 71 1.6958200291 46.1456089893 A1 A' (1) + 113 72 1.7988846403 48.9501396398 E A' (1) + 114 139 1.7988846403 48.9501396400 E A'' (2) + 115 73 1.8119741310 49.3063227900 A1 A' (1) + 116 74 2.1063121258 57.3156668148 A1 A' (1) + 117 75 2.1204058224 57.6991757965 E A' (1) + 118 140 2.1204058224 57.6991757966 E A'' (2) + 119 76 2.1247423163 57.8171777955 A1 A' (1) + 120 141 2.1825615190 59.3905182872 E A'' (2) + 121 77 2.1825615190 59.3905182873 E A' (1) + 122 78 2.3129401507 62.9383012223 A1 A' (1) + 123 142 2.4084711069 65.5378306985 E A'' (2) + 124 79 2.4084711069 65.5378306986 E A' (1) + 125 80 2.8486286820 77.5151272297 A1 A' (1) + 126 143 2.9371599727 79.9241861246 E A'' (2) + 127 81 2.9371599727 79.9241861246 E A' (1) + 128 144 2.9375553678 79.9349453712 A2 A'' (2) + 129 82 2.9402637130 80.0086431909 E A' (1) + 130 145 2.9402637130 80.0086431909 E A'' (2) + 131 83 2.9434367138 80.0949849316 E A' (1) + 132 146 2.9434367138 80.0949849316 E A'' (2) + 133 84 2.9556799479 80.4281402690 A1 A' (1) + 134 85 3.0727613887 83.6140882458 E A' (1) + 135 147 3.0727613887 83.6140882460 E A'' (2) + 136 86 3.0826244632 83.8824761457 A1 A' (1) + 137 148 3.2453456515 88.3103447877 A2 A'' (2) + 138 87 3.3020755395 89.8540435224 E A' (1) + 139 149 3.3020755395 89.8540435224 E A'' (2) + 140 150 3.4939652933 95.0756291818 E A'' (2) + 141 88 3.4939652933 95.0756291819 E A' (1) + 142 89 3.4977234975 95.1778951176 A1 A' (1) + 143 90 3.5816194626 97.4608203887 E A' (1) + 144 151 3.5816194626 97.4608203887 E A'' (2) + 145 91 3.7446911707 101.8982271616 E A' (1) + 146 152 3.7446911707 101.8982271616 E A'' (2) + 147 92 3.8522487503 104.8250176964 A1 A' (1) + 148 93 3.8596793499 105.0272145923 E A' (1) + 149 153 3.8596793499 105.0272145924 E A'' (2) + 150 94 3.8724464756 105.3746257426 A1 A' (1) + 151 154 3.9383349558 107.1675424407 A2 A'' (2) + 152 95 4.1631830067 113.2859689592 E A' (1) + 153 155 4.1631830067 113.2859689594 E A'' (2) + 154 96 4.2945758508 116.8613500178 A1 A' (1) + 155 97 4.4802044696 121.9125615324 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.85/ 0.76 seconds. +--executable xvscf finished with status 0 in 0.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11930992 AO integrals were read. + 12750559 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7655153 AO integrals were read. + 8130205 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14804064 AO integrals were read. + 15823103 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3501560 1 79 1.4859473 1 + 2 -31.9172869 1 80 1.5464969 1 + 3 -27.4036515 1 81 1.5798508 1 + 4 -27.3935910 1 82 1.5921197 1 + 5 -20.6712063 1 83 1.6786666 1 + 6 -20.6639746 1 84 1.6958200 1 + 7 -20.6639743 1 85 1.7988846 1 + 8 -11.3891730 1 86 1.8119741 1 + 9 -11.3878046 1 87 2.1063121 1 + 10 -11.3878042 1 88 2.1204058 1 + 11 -4.1067073 1 89 2.1247423 1 + 12 -2.6957994 1 90 2.1825615 1 + 13 -2.6843510 1 91 2.3129402 1 + 14 -1.5226809 1 92 2.4084711 1 + 15 -1.5126754 1 93 2.8486287 1 + 16 -1.5125357 1 94 2.9371600 1 + 17 -0.8334246 1 95 2.9402637 1 + 18 -0.8050231 1 96 2.9434367 1 + 19 -0.8042534 1 97 2.9556799 1 + 20 -0.7018509 1 98 3.0727614 1 + 21 -0.6589007 1 99 3.0826245 1 + 22 -0.6448226 1 100 3.3020755 1 + 23 -0.6378821 1 101 3.4939653 1 + 24 -0.6311393 1 102 3.4977235 1 + 25 -0.6200939 1 103 3.5816195 1 + 26 -0.6005994 1 104 3.7446912 1 + 27 -0.4839872 1 105 3.8522488 1 + 28 -0.3248767 1 106 3.8596793 1 + 29 -27.3935910 2 107 3.8724465 1 + 30 -20.6639746 2 108 4.1631830 1 + 31 -11.3878046 2 109 4.2945759 1 + 32 -2.6843510 2 110 4.4802045 1 + 33 -1.5125357 2 111 0.1132428 2 + 34 -0.8050231 2 112 0.1186466 2 + 35 -0.6589007 2 113 0.1471410 2 + 36 -0.6448226 2 114 0.1600909 2 + 37 -0.6363357 2 115 0.2014095 2 + 38 -0.6311393 2 116 0.3673369 2 + 39 -0.6200939 2 117 0.4003413 2 + 40 -0.4839872 2 118 0.5410398 2 + 41 -0.3248767 2 119 0.6567664 2 + 42 0.0291595 1 120 0.7178814 2 + 43 0.0904256 1 121 0.7719278 2 + 44 0.1132428 1 122 0.7992763 2 + 45 0.1186466 1 123 0.8658356 2 + 46 0.1354423 1 124 0.9300791 2 + 47 0.1600909 1 125 1.0228354 2 + 48 0.2014095 1 126 1.2285198 2 + 49 0.2624688 1 127 1.2479625 2 + 50 0.3072850 1 128 1.2869583 2 + 51 0.3673369 1 129 1.2878061 2 + 52 0.3980010 1 130 1.2984042 2 + 53 0.4003413 1 131 1.3209958 2 + 54 0.5254809 1 132 1.3697253 2 + 55 0.5396572 1 133 1.4051749 2 + 56 0.5410398 1 134 1.4426892 2 + 57 0.6567664 1 135 1.4605502 2 + 58 0.6698866 1 136 1.4859473 2 + 59 0.7178814 1 137 1.5798508 2 + 60 0.7792856 1 138 1.6786666 2 + 61 0.7992763 1 139 1.7988846 2 + 62 0.8350821 1 140 2.1204058 2 + 63 0.8658356 1 141 2.1825615 2 + 64 0.9266122 1 142 2.4084711 2 + 65 0.9300791 1 143 2.9371600 2 + 66 0.9991364 1 144 2.9375554 2 + 67 1.0145986 1 145 2.9402637 2 + 68 1.0228354 1 146 2.9434367 2 + 69 1.1894427 1 147 3.0727614 2 + 70 1.2285198 1 148 3.2453457 2 + 71 1.2479625 1 149 3.3020755 2 + 72 1.2869583 1 150 3.4939653 2 + 73 1.2984042 1 151 3.5816195 2 + 74 1.3014191 1 152 3.7446912 2 + 75 1.3347788 1 153 3.8596793 2 + 76 1.3697253 1 154 3.9383350 2 + 77 1.4051749 1 155 4.1631830 2 + 78 1.4426892 1 +------------------------------------------------------------------------ + -261.35015597656843 -31.917286857990490 -27.403651467646174 -27.393591039561162 -20.671206296119923 -20.663974642839424 -20.663974277296369 -11.389172960406814 -11.387804642522404 -11.387804213398566 -4.1067072909740849 -2.6957994419847440 -2.6843510434005222 -1.5226808687850641 -1.5126754234033464 -1.5125357033683640 -0.83342462998437417 -0.80502313400132575 -0.80425335661736397 -0.70185086367722016 -0.65890073913364744 -0.64482257343041638 -0.63788214284002764 -0.63113927770106759 -0.62009390506943263 -0.60059939592160150 -0.48398718478434932 -0.32487669437173139 -27.393591039561482 -20.663974642839960 -11.387804642523154 -2.6843510434004054 -1.5125357033685602 -0.80502313400166536 -0.65890073913381542 -0.64482257343007077 -0.63633572505824265 -0.63113927770129896 -0.62009390506961770 -0.48398718478448477 -0.32487669437004091 2.9159520624592886E-002 9.0425626153978853E-002 0.11324279620064495 0.11864659340709893 0.13544226386509131 0.16009085250544278 0.20140949418058759 0.26246878182109168 0.30728495936897288 0.36733685080494188 0.39800100404575206 0.40034130728554718 0.52548087039735669 0.53965718889459147 0.54103983946026157 0.65676641349603149 0.66988658527945888 0.71788135330485114 0.77928560954556425 0.79927634619596455 0.83508209492677044 0.86583556761569713 0.92661223694958172 0.93007906553710196 0.99913642177938311 1.0145985801003454 1.0228353809951631 1.1894426573361654 1.2285197782877146 1.2479625177858802 1.2869583345110012 1.2984042326437586 1.3014191122984200 1.3347787931540851 1.3697252687931718 1.4051748956872112 1.4426891983261159 1.4859473045567302 1.5464969218565705 1.5798508175493613 1.5921196918922047 1.6786665809914190 1.6958200291012175 1.7988846403098115 1.8119741310171851 2.1063121257847621 2.1204058223846056 2.1247423163152259 2.1825615189881589 2.3129401507138931 2.4084711069345204 2.8486286819849020 2.9371599727126281 2.9402637129763720 2.9434367137559252 2.9556799478639806 3.0727613887440426 3.0826244631765900 3.3020755395462436 3.4939652932862133 3.4977234974981335 3.5816194625617279 3.7446911707412118 3.8522487502943150 3.8596793499414450 3.8724464755661629 4.1631830066838624 4.2945758508489149 4.4802044695891370 0.11324279619758357 0.11864659340677859 0.14714096006765517 0.16009085250629937 0.20140949418034601 0.36733685080256689 0.40034130728235828 0.54103983942546330 0.65676641349540266 0.71788135330605474 0.77192779894600394 0.79927634619694732 0.86583556761174962 0.93007906551395070 1.0228353809929098 1.2285197782772168 1.2479625177868845 1.2869583345083073 1.2878060837461582 1.2984042326371494 1.3209958243059798 1.3697252687975519 1.4051748956869929 1.4426891983237926 1.4605502136563582 1.4859473045315956 1.5798508175025203 1.6786665809934656 1.7988846403163996 2.1204058223888635 2.1825615189871743 2.4084711069314917 2.9371599727126116 2.9375553677716506 2.9402637129764306 2.9434367137559589 3.0727613887499703 3.2453456514708279 3.3020755395462991 3.4939652932825140 3.5816194625631455 3.7446911707414050 3.8596793499447157 3.9383349558304142 4.1631830066881657 + @CHECKOUT-I, Total execution time (CPU/WALL): 226.40/ 26.88 seconds. +--executable xvtran finished with status 0 in 26.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774698 + PPPH 15378532 + PPHH 5491306 + PHPH 2842394 + PHHH 2028471 + HHHH 188466 + + TOTAL 36703867 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.55/ 4.17 seconds. +--executable xintprc finished with status 0 in 4.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00102 2.00102 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98385 1.98372 1.98372 1.98366 1.96633 1.96633 1.96631 + 1.96548 1.95376 1.94352 1.94352 1.94289 1.94289 1.94097 1.93943 + 1.93943 1.93576 1.93489 1.93489 1.91820 1.90852 1.90852 1.87604 + 1.87604 0.12160 0.12160 0.10008 0.10008 0.08532 0.07591 0.06791 + 0.06583 0.06583 0.02666 0.02513 0.02513 0.02353 0.02353 0.02288 + 0.02133 0.01715 0.01715 0.01255 0.01216 0.01216 0.01176 0.01159 + 0.00922 0.00922 0.00913 0.00862 0.00862 0.00826 0.00799 0.00799 + 0.00786 0.00786 0.00782 0.00765 0.00765 0.00700 0.00687 0.00660 + 0.00660 0.00589 0.00567 0.00567 0.00520 0.00520 0.00493 0.00487 + 0.00487 0.00477 0.00477 0.00451 0.00442 0.00442 0.00428 0.00380 + 0.00380 0.00351 0.00329 0.00329 0.00311 0.00311 0.00282 0.00266 + 0.00256 0.00256 0.00239 0.00239 0.00236 0.00229 0.00221 0.00221 + 0.00203 0.00203 0.00203 0.00196 0.00196 0.00171 0.00151 0.00140 + 0.00140 0.00134 0.00129 0.00129 0.00116 0.00116 0.00113 0.00111 + 0.00111 0.00110 0.00098 0.00094 0.00092 0.00085 0.00085 0.00074 + 0.00074 0.00062 0.00062 0.00051 0.00050 0.00050 0.00045 0.00042 + 0.00042 0.00039 0.00034 0.00028 0.00021 0.00021 0.00021 0.00014 + 0.00014 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 442.28/ 23.51 seconds. +--executable xdens finished with status 0 in 23.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.45/ 5.19 seconds. +--executable xanti finished with status 0 in 5.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 238.21/ 8.19 seconds. +--executable xbcktrn finished with status 0 in 8.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3327482628 + FE#1 y -0.0000000000 + C #2 x 1.4271826717 + C #2 y 0.0000000000 + C #3 x 0.1005729075 + C #3 y 1.4990328819 + C #3 z -2.5964011136 + C #4 x 0.0502864538 + C #4 y -1.4990328819 + O #5 x -1.7629890568 + O #5 y -0.0000000000 + O #6 x -0.0985341594 + O #6 y -1.7499147063 + O #6 z 3.0309411802 + O #7 x -0.0492670797 + O #7 y 1.7499147063 + + + FE#1 0.3327482628 -0.0000000000 0.0000000000 + C #2 1.4271826717 0.0000000000 0.0000000000 + C #3 1 0.0502864538 0.7495164409 -1.2982005568 + C #3 2 0.0502864538 0.7495164409 1.2982005568 + C #4 0.0502864538 -1.4990328819 0.0000000000 + O #5 -1.7629890568 -0.0000000000 0.0000000000 + O #6 1 -0.0492670797 -0.8749573531 1.5154705901 + O #6 2 -0.0492670797 -0.8749573531 -1.5154705901 + O #7 -0.0492670797 1.7499147063 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.8938212896 + FE#1 y -0.0000000001 + C #2 x 3.6124583134 + C #2 y -0.0000000001 + C #3 x -10.9957233726 + C #3 y 1.8027076076 + C #3 z -3.1223811673 + C #4 x -5.4978616863 + C #4 y -1.8027076072 + O #5 x 58.2413219006 + O #5 y 0.0000000000 + O #6 x -3.6442492436 + O #6 y 55.4735783235 + O #6 z -96.0830561341 + O #7 x -1.8221246218 + O #7 y -55.4735783238 + + + FE#1 -39.8938212896 -0.0000000001 0.0000000000 + C #2 3.6124583134 -0.0000000001 0.0000000000 + C #3 1 -5.4978616863 0.9013538038 -1.5611905836 + C #3 2 -5.4978616863 0.9013538038 1.5611905836 + C #4 -5.4978616863 -1.8027076072 0.0000000000 + O #5 58.2413219006 0.0000000000 0.0000000000 + O #6 1 -1.8221246218 27.7367891618 -48.0415280671 + O #6 2 -1.8221246218 27.7367891618 48.0415280671 + O #7 -1.8221246218 -55.4735783238 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1000398726 + FE#1 y 0.0000000000 + C #2 x 0.7238449443 + C #2 y 0.0000000000 + C #3 x 0.0163712352 + C #3 y 0.7193567901 + C #3 z -1.2459625093 + C #4 x 0.0081856176 + C #4 y -0.7193567901 + O #5 x -0.7877124100 + O #5 y -0.0000000000 + O #6 x -0.0404861732 + O #6 y -0.7877387655 + O #6 z 1.3644035649 + O #7 x -0.0202430866 + O #7 y 0.7877387655 + + + FE#1 0.1000398726 0.0000000000 0.0000000000 + C #2 0.7238449443 0.0000000000 0.0000000000 + C #3 1 0.0081856176 0.3596783951 -0.6229812546 + C #3 2 0.0081856176 0.3596783951 0.6229812546 + C #4 0.0081856176 -0.7193567901 0.0000000000 + O #5 -0.7877124100 -0.0000000000 0.0000000000 + O #6 1 -0.0202430866 -0.3938693827 0.6822017825 + O #6 2 -0.0202430866 -0.3938693827 -0.6822017825 + O #7 -0.0202430866 0.7877387655 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.79764177 -4.56915041 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.07 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 21.2785000261 + FE#1 y 0.0000000001 + C #2 x 2.3723924663 + C #2 y 0.0000000001 + C #3 x 5.1115538546 + C #3 y 2.8555263481 + C #3 z -4.9459167176 + C #4 x 2.5557769273 + C #4 y -2.8555263485 + O #5 x -33.7171145790 + O #5 y -0.0000000000 + O #6 x 1.5992608698 + O #6 y -32.0103749117 + O #6 z 55.4435957165 + O #7 x 0.7996304349 + O #7 y 32.0103749120 + + + FE#1 21.2785000261 0.0000000001 0.0000000000 + C #2 2.3723924663 0.0000000001 0.0000000000 + C #3 1 2.5557769273 1.4277631741 -2.4729583588 + C #3 2 2.5557769273 1.4277631741 2.4729583588 + C #4 2.5557769273 -2.8555263485 0.0000000000 + O #5 -33.7171145790 -0.0000000000 0.0000000000 + O #6 1 0.7996304349 -16.0051874559 27.7217978583 + O #6 2 0.7996304349 -16.0051874559 -27.7217978583 + O #7 0.7996304349 32.0103749120 0.0000000000 + + + Evaluation of 2e integral derivatives required 86.04 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0024119674 + FE#1 y 0.0000000000 + C #2 x 0.0527751740 + C #2 y -0.0000000000 + C #3 x -0.0077473944 + C #3 y 0.0339279416 + C #3 z -0.0587649186 + C #4 x -0.0038736972 + C #4 y -0.0339279416 + O #5 x -0.0460450964 + O #5 y 0.0000000000 + O #6 x 0.0016526977 + O #6 y -0.0336510960 + O #6 z 0.0582854080 + O #7 x 0.0008263488 + O #7 y 0.0336510960 + + + FE#1 0.0024119674 0.0000000000 0.0000000000 + C #2 0.0527751740 -0.0000000000 0.0000000000 + C #3 1 -0.0038736972 0.0169639708 -0.0293824593 + C #3 2 -0.0038736972 0.0169639708 0.0293824593 + C #4 -0.0038736972 -0.0339279416 0.0000000000 + O #5 -0.0460450964 0.0000000000 0.0000000000 + O #6 1 0.0008263488 -0.0168255480 0.0291427040 + O #6 2 0.0008263488 -0.0168255480 -0.0291427040 + O #7 0.0008263488 0.0336510960 0.0000000000 + + + Molecular gradient norm 0.128E+00 + + Total dipole moment + ------------------- + + au Debye + + x -0.41376519 -1.05168639 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 88.08/ 51.32 seconds. +--executable xvdint finished with status 0 in 51.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.002411967428097 0.000000000000152 0.000000000000000 + 0.052775174031718 -0.000000000000067 0.000000000000000 + -0.003873697190981 0.016963970795953 -0.029382459316646 + -0.003873697190981 0.016963970795953 0.029382459316646 + -0.003873697191073 -0.033927941591573 0.000000000000000 + -0.046045096386251 0.000000000000034 0.000000000000000 + 0.000826348833031 -0.016825548012230 0.029142704022592 + 0.000826348833031 -0.016825548012230 -0.029142704022592 + 0.000826348833056 0.033651096024113 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .19260E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.381153830848076 0.052775174031757 + [rFeCE] 3.505213654407061 0.034077559858048 + [aCAxC] 1.620071186864487 0.005778022187814 + [rFeCE] 3.505213654407061 0.034077559858048 + [aCAxC] 1.620071186864487 0.005778022187814 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.505213654407061 0.034077559858048 + [aCAxC] 1.620071186864487 0.005778022187814 + [dnC ] -2.094395102393196 0.000000000000608 + [rFeOA] 5.533202862515462 -0.046045096386212 + [aCAxC] 1.620071186864487 0.005778022187814 + [d0 ] 0.000000000000000 0.000000000000045 + [rFeOE] 5.660021391334670 -0.033660798199865 + [aCAxO] 1.590221058399078 -0.000976752927715 + [d0 ] 0.000000000000000 0.000000000000045 + [rFeOE] 5.660021391334669 -0.033660798199865 + [aCAxO] 1.590221058399078 -0.000976752927715 + [d0 ] 0.000000000000000 0.000000000000045 + [rFeOE] 5.660021391334669 -0.033660798199865 + [aCAxO] 1.590221058399078 -0.000976752927715 + [d0 ] -0.000000000000000 0.000000000000045 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.288560 0.345314 0.042529 -0.267821 -0.333345 + rFeCE 0.345314 1.430236 -0.100670 -0.302537 -0.418344 + aCAxC 0.042529 -0.100670 0.807102 -0.025360 0.075013 + rFeOA -0.267821 -0.302537 -0.025360 1.229555 0.299566 + rFeOE -0.333345 -0.418344 0.075013 0.299566 1.404279 + aCAxO 0.002249 0.123686 -0.412418 -0.019109 -0.100080 + + aCAxO + rFeCA 0.002249 + rFeCE 0.123686 + aCAxC -0.412418 + rFeOA -0.019109 + rFeOE -0.100080 + aCAxO 0.556838 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.009179 0.517612 0.511458 0.289566 0.427108 + rFeCE 0.021098 -0.469067 -0.138322 0.604080 -0.274454 + aCAxC -0.590857 -0.491358 0.037578 0.000001 0.635149 + rFeOA -0.016835 -0.274762 0.786904 0.201403 -0.318061 + rFeOE -0.016810 0.264212 -0.312096 0.714616 0.148575 + aCAxO -0.806097 0.354004 -0.035267 -0.000001 -0.464330 + + 6 + rFeCA 0.451813 + rFeCE 0.565827 + aCAxC -0.068038 + rFeOA -0.404077 + rFeOE -0.547499 + aCAxO 0.089681 + The eigenvalues of the Hessian matrix: + 0.24879 0.90881 0.98950 1.00000 1.21095 2.35852 + Gradients along Hessian eigenvectors: + -0.00198 -0.00940 0.00128 -0.00000 0.02045 0.10683 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.03767. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0527751740 -0.0121263420 1.7892295450 1.7771032030 + rFeCE 0.0340775599 -0.0077901991 1.8548791761 1.8470889771 + aCAxC 0.0057780222 -0.5006280326 92.8232415181 92.3226134855 + rFeOA -0.0460450964 0.0104125364 2.9280448437 2.9384573802 + rFeOE -0.0336607982 0.0077279130 2.9951543188 3.0028822318 + aCAxO -0.0009767529 0.0354920279 91.1129551391 91.1484471670 +-------------------------------------------------------------------------- + Minimum force: 0.000976753 / RMS force: 0.034722804 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303664670 0.0391576547 0.0391576547 + Rotational constants (in MHz): + 910.3639057754 1173.9171188640 1173.9171188640 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.70611311 0.00000000 -0.00000000 + C 6 2.65212525 0.00000000 -0.00000000 + C 6 -0.84756933 1.74381240 -3.02037167 + C 6 -0.84756933 -3.48762480 0.00000000 + C 6 -0.84756933 1.74381240 3.02037167 + O 8 4.84676659 0.00000000 -0.00000000 + O 8 -0.81984872 2.83674256 -4.91338224 + O 8 -0.81984872 -5.67348512 0.00000000 + O 8 -0.81984872 2.83674256 4.91338224 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77710 0.00000 + C [ 3] 1.84709 2.61455 0.00000 + C [ 4] 1.84709 2.61455 3.19662 0.00000 + C [ 5] 1.84709 2.61455 3.19662 3.19662 0.00000 + O [ 6] 2.93846 1.16135 3.53358 3.53358 3.53358 + O [ 7] 3.00288 3.51985 1.15680 4.23804 4.23804 + O [ 8] 3.00288 3.51985 4.23804 1.15680 4.23804 + O [ 9] 3.00288 3.51985 4.23804 4.23804 1.15680 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.24329 0.00000 + O [ 8] 4.24329 5.20010 0.00000 + O [ 9] 4.24329 5.20010 5.20010 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303664670 0.0391576547 0.0391576547 + Rotational constants (in MHz): + 910.3639057754 1173.9171188640 1173.9171188640 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.41/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.706113110779794 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 578.0917082411 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.79/ 0.10 SECONDS. + @TWOEL-I, 11923888 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14790584 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7650231 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34364703. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.16/ 18.76 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.09/ 18.89 seconds. +--executable xvmol finished with status 0 in 18.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.120419957025433 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.226061934088420 0.5702324841D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.225150824371894 0.4515328363D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.226645747295379 0.8237719450D-01 + current occupation vector + 28 13 + 28 13 + 4 -1713.226714183728063 0.1779249771D-01 + current occupation vector + 28 13 + 28 13 + 5 -1713.226724471680654 0.8599875647D-02 + current occupation vector + 28 13 + 28 13 + 6 -1713.226728124704778 0.1355035117D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.226728949766994 0.1252017296D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.226729221953292 0.7906485733D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.226729360347463 0.6978725615D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.226729398769066 0.4426316668D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.226729413319163 0.3389620613D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.226729414946249 0.1054540992D-03 + current occupation vector + 28 13 + 28 13 + 13 -1713.226729415325508 0.3018162509D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.226729415445106 0.8171092917D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.226729415498767 0.1332202623D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.226729415528325 0.6184813047D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.226729415534692 0.4272751611D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.226729415538330 0.1107613430D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.226729415533782 0.1104244333D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.226729415541968 0.1631398429D-05 + current occupation vector + 28 13 + 28 13 + 21 -1713.226729415524233 0.7771671791D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.226729415536965 0.2528465561D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.226729415535146 0.1559898192D-06 + current occupation vector + 28 13 + 28 13 + 24 -1713.226729415531054 0.3294607470D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.226729415546060 0.1763367052D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.226729415527871 0.7334942431D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.226729415551517 0.5679827941D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.226729415523323 0.4256536290D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.226729415540603 0.2257561693D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.226729415524687 0.6268501274D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.226729415549698 0.7854561446D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.226729415539694 0.1239002234D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.226729415530599 0.5116502777D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.226729415548789 0.3835003426D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.226729415546515 0.4018700928D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.226729415545151 0.3167417439D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.226729415542877 0.2603255389D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.226729415537420 0.1520032988D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.226729415530599 0.1944502337D-09 + current occupation vector + 28 13 + 28 13 + 40 -1713.226729415536056 0.2316538072D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000242 + E(SCF)= -1713.226729415524687 0.7583444983D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3592998069 -7111.9481122024 A1 A' (1) + 2 2 -31.9271817944 -868.7827846886 A1 A' (1) + 3 3 -27.4133178878 -745.9543033099 A1 A' (1) + 4 4 -27.4034565742 -745.6859633253 E A' (1) + 5 98 -27.4034565742 -745.6859633253 E A'' (2) + 6 5 -20.6705474255 -562.4741910843 A1 A' (1) + 7 6 -20.6657008383 -562.3423087409 A' (1) + 8 99 -20.6657008383 -562.3423087409 A'' (2) + 9 7 -20.6657004526 -562.3422982451 A' (1) + 10 8 -11.3971545062 -310.1323409366 A1 A' (1) + 11 9 -11.3946443235 -310.0640353930 A' (1) + 12 100 -11.3946443235 -310.0640353930 A'' (2) + 13 10 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51 0.9093634679 24.7450379759 A1 A' (1) + 78 52 0.9233586981 25.1258675484 E A' (1) + 79 124 0.9233586981 25.1258675490 E A'' (2) + 80 53 0.9926296361 27.0108256023 A1 A' (1) + 81 54 1.0175962855 27.6902026712 A1 A' (1) + 82 55 1.0197081367 27.7476690626 E A' (1) + 83 125 1.0197081367 27.7476690626 E A'' (2) + 84 56 1.1792721943 32.0896278118 A1 A' (1) + 85 57 1.2284906719 33.4289306768 E A' (1) + 86 126 1.2284906719 33.4289306772 E A'' (2) + 87 58 1.2465088231 33.9192294959 E A' (1) + 88 127 1.2465088231 33.9192294959 E A'' (2) + 89 128 1.2831574373 34.9164889877 E A'' (2) + 90 59 1.2831574373 34.9164889877 E A' (1) + 91 129 1.2883182340 35.0569214074 A2 A'' (2) + 92 60 1.2938669028 35.2079083602 A1 A' (1) + 93 61 1.2961987977 35.2713624481 E A' (1) + 94 130 1.2961987978 35.2713624482 E A'' (2) + 95 131 1.3185374274 35.8792274653 A2 A'' (2) + 96 62 1.3273445468 36.1188813659 A1 A' (1) + 97 63 1.3574396377 36.9378104243 E A' (1) + 98 132 1.3574396377 36.9378104244 E A'' (2) + 99 133 1.4053375006 38.2411775354 E A'' (2) + 100 64 1.4053375006 38.2411775354 E A' (1) + 101 134 1.4352381027 39.0548142826 E A'' (2) + 102 65 1.4352381027 39.0548142826 E A' (1) + 103 135 1.4471212034 39.3781698930 A2 A'' (2) + 104 66 1.4812848077 40.3078088279 E A' (1) + 105 136 1.4812848077 40.3078088281 E A'' (2) + 106 67 1.5429027750 41.9845189591 A1 A' (1) + 107 68 1.5702685224 42.7291788027 E A' (1) + 108 137 1.5702685226 42.7291788088 E A'' (2) + 109 69 1.5764257744 42.8967261482 A1 A' (1) + 110 70 1.6806574592 45.7330144865 E A' (1) + 111 138 1.6806574592 45.7330144866 E A'' (2) + 112 71 1.7029421754 46.3394124415 A1 A' (1) + 113 72 1.7880902738 48.6564099955 E A' (1) + 114 139 1.7880902739 48.6564099961 E A'' (2) + 115 73 1.8044129663 49.1005730378 A1 A' (1) + 116 74 2.1033766824 57.2357893391 A1 A' (1) + 117 140 2.1115712557 57.4587750154 E A'' (2) + 118 75 2.1115712557 57.4587750155 E A' (1) + 119 76 2.1196160273 57.6776843802 A1 A' (1) + 120 141 2.1817196612 59.3676101734 E A'' (2) + 121 77 2.1817196612 59.3676101734 E A' (1) + 122 78 2.3071698129 62.7812823474 A1 A' (1) + 123 79 2.4009476769 65.3331077591 E A' (1) + 124 142 2.4009476769 65.3331077599 E A'' (2) + 125 80 2.8410773342 77.3096446089 A1 A' (1) + 126 143 2.9349153326 79.8631063627 A2 A'' (2) + 127 81 2.9351404395 79.8692318329 E A' (1) + 128 144 2.9351404395 79.8692318329 E A'' (2) + 129 82 2.9378502532 79.9429696125 E A' (1) + 130 145 2.9378502532 79.9429696125 E A'' (2) + 131 83 2.9397756813 79.9953631749 E A' (1) + 132 146 2.9397756813 79.9953631749 E A'' (2) + 133 84 2.9525287120 80.3423907816 A1 A' (1) + 134 85 3.0610311212 83.2948914390 A1 A' (1) + 135 147 3.0631173860 83.3516615903 E A'' (2) + 136 86 3.0631173860 83.3516615904 E A' (1) + 137 148 3.2328689314 87.9708359732 A2 A'' (2) + 138 87 3.2935261490 89.6214027788 E A' (1) + 139 149 3.2935261490 89.6214027788 E A'' (2) + 140 88 3.4777939069 94.6355833857 E A' (1) + 141 150 3.4777939069 94.6355833857 E A'' (2) + 142 89 3.4831143967 94.7803612758 A1 A' (1) + 143 151 3.5624736909 96.9398374544 E A'' (2) + 144 90 3.5624736909 96.9398374544 E A' (1) + 145 91 3.7372973648 101.6970314746 E A' (1) + 146 152 3.7372973648 101.6970314746 E A'' (2) + 147 92 3.8283651176 104.1751110096 A1 A' (1) + 148 153 3.8424752788 104.5590680171 E A'' (2) + 149 93 3.8424752788 104.5590680172 E A' (1) + 150 94 3.8436706270 104.5915950956 A1 A' (1) + 151 154 3.9353225573 107.0855709095 A2 A'' (2) + 152 95 4.1584646150 113.1575749950 E A' (1) + 153 155 4.1584646150 113.1575749952 E A'' (2) + 154 96 4.2859484860 116.6265874859 A1 A' (1) + 155 97 4.4857289406 122.0628900324 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 128.36/ 12.52 seconds. +--executable xvscf finished with status 0 in 12.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11923888 AO integrals were read. + 7477302 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7650231 AO integrals were read. + 5301312 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14790584 AO integrals were read. + 10289497 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5064430 1 70 2.1033767 1 + 2 -1.5039099 1 71 2.1115713 1 + 3 -1.5039000 1 72 2.1196160 1 + 4 -0.8379102 1 73 2.1817197 1 + 5 -0.8062118 1 74 2.3071698 1 + 6 -0.8034554 1 75 2.4009477 1 + 7 -0.7024504 1 76 2.8410773 1 + 8 -0.6541091 1 77 2.9351404 1 + 9 -0.6413204 1 78 2.9378503 1 + 10 -0.6360193 1 79 2.9397757 1 + 11 -0.6298881 1 80 2.9525287 1 + 12 -0.6167088 1 81 3.0610311 1 + 13 -0.6004545 1 82 3.0631174 1 + 14 -0.4909057 1 83 3.2935261 1 + 15 -0.3323059 1 84 3.4777939 1 + 16 -1.5039000 2 85 3.4831144 1 + 17 -0.8062118 2 86 3.5624737 1 + 18 -0.6541091 2 87 3.7372974 1 + 19 -0.6413204 2 88 3.8283651 1 + 20 -0.6318376 2 89 3.8424753 1 + 21 -0.6298881 2 90 3.8436706 1 + 22 -0.6167088 2 91 4.1584646 1 + 23 -0.4909057 2 92 4.2859485 1 + 24 -0.3323059 2 93 4.4857289 1 + 25 0.0244779 1 94 0.1088932 2 + 26 0.0882782 1 95 0.1136939 2 + 27 0.1088932 1 96 0.1384003 2 + 28 0.1136939 1 97 0.1545253 2 + 29 0.1323022 1 98 0.1923127 2 + 30 0.1545253 1 99 0.3644001 2 + 31 0.1923127 1 100 0.3940325 2 + 32 0.2557714 1 101 0.5378461 2 + 33 0.3019179 1 102 0.6504121 2 + 34 0.3644001 1 103 0.7198345 2 + 35 0.3940325 1 104 0.7723331 2 + 36 0.3957762 1 105 0.7967300 2 + 37 0.5198448 1 106 0.8682112 2 + 38 0.5370380 1 107 0.9233587 2 + 39 0.5378461 1 108 1.0197081 2 + 40 0.6504121 1 109 1.2284907 2 + 41 0.6695306 1 110 1.2465088 2 + 42 0.7198345 1 111 1.2831574 2 + 43 0.7784318 1 112 1.2883182 2 + 44 0.7967300 1 113 1.2961988 2 + 45 0.8280054 1 114 1.3185374 2 + 46 0.8682112 1 115 1.3574396 2 + 47 0.9093635 1 116 1.4053375 2 + 48 0.9233587 1 117 1.4352381 2 + 49 0.9926296 1 118 1.4471212 2 + 50 1.0175963 1 119 1.4812848 2 + 51 1.0197081 1 120 1.5702685 2 + 52 1.1792722 1 121 1.6806575 2 + 53 1.2284907 1 122 1.7880903 2 + 54 1.2465088 1 123 2.1115713 2 + 55 1.2831574 1 124 2.1817197 2 + 56 1.2938669 1 125 2.4009477 2 + 57 1.2961988 1 126 2.9349153 2 + 58 1.3273445 1 127 2.9351404 2 + 59 1.3574396 1 128 2.9378503 2 + 60 1.4053375 1 129 2.9397757 2 + 61 1.4352381 1 130 3.0631174 2 + 62 1.4812848 1 131 3.2328689 2 + 63 1.5429028 1 132 3.2935261 2 + 64 1.5702685 1 133 3.4777939 2 + 65 1.5764258 1 134 3.5624737 2 + 66 1.6806575 1 135 3.7372974 2 + 67 1.7029422 1 136 3.8424753 2 + 68 1.7880903 1 137 3.9353226 2 + 69 1.8044130 1 138 4.1584646 2 +------------------------------------------------------------------------ + -1.5064430307501675 -1.5039099196312287 -1.5039000012076358 -0.83791017177252758 -0.80621183468874813 -0.80345543205737591 -0.70245043737537416 -0.65410907459494161 -0.64132043198256605 -0.63601934444142638 -0.62988813945140454 -0.61670884793609326 -0.60045445159681965 -0.49090566986371537 -0.33230594107790723 -1.5039000012074464 -0.80621183468852164 -0.65410907459475931 -0.64132043198284705 -0.63183756249722778 -0.62988813945118816 -0.61670884793589342 -0.49090566986388523 -0.33230594107977979 2.4477949636507068E-002 8.8278154951698218E-002 0.10889323602382993 0.11369389565123707 0.13230216968955383 0.15452527007051753 0.19231272752776668 0.25577142903258399 0.30191791167504489 0.36440013994348325 0.39403245326925340 0.39577618439077772 0.51984479388564475 0.53703803986397858 0.53784608662671540 0.65041212770197998 0.66953063879932706 0.71983454961548177 0.77843178039524485 0.79673001667380194 0.82800538646311728 0.86821119157122306 0.90936346793536227 0.92335869805146142 0.99262963610529609 1.0175962855002574 1.0197081366524914 1.1792721942923965 1.2284906719146791 1.2465088230649177 1.2831574372552472 1.2938669027848162 1.2961987977482172 1.3273445467649836 1.3574396377173317 1.4053375006060695 1.4352381026911016 1.4812848077356986 1.5429027749869950 1.5702685223548474 1.5764257743774515 1.6806574592034933 1.7029421753523410 1.7880902738483417 1.8044129662937767 2.1033766823872315 2.1115712557067199 2.1196160273200544 2.1817196612438581 2.3071698128886671 2.4009476768853948 2.8410773341597957 2.9351404395311955 2.9378502532328299 2.9397756813395750 2.9525287119964094 3.0610311212241088 3.0631173860292233 3.2935261490150314 3.4777939068568196 3.4831143967417573 3.5624736908613088 3.7372973648456234 3.8283651175762539 3.8424752788266612 3.8436706270371732 4.1584646150343696 4.2859484860265962 4.4857289406474266 0.10889323602434668 0.11369389565074806 0.13840025983940030 0.15452527006990666 0.19231272752878326 0.36440013995804860 0.39403245328393338 0.53784608664449618 0.65041212775592072 0.71983454961512239 0.77233312989090808 0.79673001667372956 0.86821119158389037 0.92335869807200288 1.0197081366538561 1.2284906719283233 1.2465088230656602 1.2831574372547889 1.2883182340310577 1.2961987977502436 1.3185374274379871 1.3574396377216904 1.4053375006058124 1.4352381026907644 1.4471212034368885 1.4812848077417742 1.5702685225753914 1.6806574592101418 1.7880902738712423 2.1115712557061768 2.1817196612438323 2.4009476769169784 2.9349153326285187 2.9351404395312835 2.9378502532328876 2.9397756813396563 3.0631173860248713 3.2328689313588699 3.2935261490152805 3.4777939068573733 3.5624736908600942 3.7372973648457042 3.8424752788253711 3.9353225573063213 4.1584646150411935 + @CHECKOUT-I, Total execution time (CPU/WALL): 153.11/ 21.61 seconds. +--executable xvtran finished with status 0 in 21.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774681 + PPPH 8991707 + PPHH 1877889 + PHPH 988406 + PHHH 412553 + HHHH 22875 + + TOTAL 23068111 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.226729415525 a.u. + E2(AA) = -0.272996828357 a.u. + E2(AB) = -1.213682459859 a.u. + E2(TOT) = -1.759676116574 a.u. + Total MP2 energy = -1714.986405532099 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07712 [ 15 15 30 30]-0.07712 [ 24 15 97 30]-0.05374 +[ 15 24 30 97]-0.05374 [ 24 14 97 27] 0.04439 [ 14 24 27 97] 0.04439 +[ 23 15 94 30] 0.04439 [ 15 23 30 94] 0.04439 [ 24 24 97 95]-0.04393 +[ 24 24 95 97]-0.04393 [ 15 15 30 28]-0.04393 [ 15 15 28 30]-0.04393 +[ 23 24 94 97] 0.04093 [ 24 23 97 94] 0.04093 [ 15 14 30 27] 0.04093 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6859061083. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.78/ 3.08 seconds. +--executable xintprc finished with status 0 in 3.12 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.759676116574 a.u. + The total correlation energy is -1.416941953291 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10306111E+00. + Largest element of DIIS residual : 0.10306111E+00. + The total correlation energy is -1.723649477891 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.90385835E-01. + Largest element of DIIS residual : 0.19798965E-01. + The total correlation energy is -1.598793540598 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38735533E-01. + Largest element of DIIS residual : 0.18484788E-01. + The total correlation energy is -1.603029159754 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10629000E-01. + Largest element of DIIS residual : 0.74477359E-02. + The total correlation energy is -1.622068973182 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38275379E-02. + Largest element of DIIS residual : 0.35546022E-02. + The total correlation energy is -1.623217180744 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36368279E-02. + Largest element of DIIS residual : 0.25927697E-02. + The total correlation energy is -1.624234575911 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13285002E-02. + Largest element of DIIS residual : 0.86431795E-03. + The total correlation energy is -1.626121618118 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.81138325E-03. + Largest element of DIIS residual : -0.41228894E-03. + The total correlation energy is -1.625617828552 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.25342294E-03. + Largest element of DIIS residual : -0.16110544E-03. + The total correlation energy is -1.625543310493 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19153753E-03. + Largest element of DIIS residual : 0.11706214E-03. + The total correlation energy is -1.625720664510 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.87202005E-04. + Largest element of DIIS residual : 0.83224759E-04. + The total correlation energy is -1.625614434907 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52280481E-04. + Largest element of DIIS residual : 0.33054073E-04. + The total correlation energy is -1.625662829446 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28849500E-04. + Largest element of DIIS residual : -0.24055217E-04. + The total correlation energy is -1.625679457323 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13523701E-04. + Largest element of DIIS residual : 0.12347020E-04. + The total correlation energy is -1.625666203165 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.14635747E-04. + Largest element of DIIS residual : -0.76631333E-05. + The total correlation energy is -1.625666726926 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.90619229E-05. + Largest element of DIIS residual : 0.44043395E-05. + The total correlation energy is -1.625672530300 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.47514244E-05. + Largest element of DIIS residual : 0.34803914E-05. + The total correlation energy is -1.625665684354 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.25994469E-05. + Largest element of DIIS residual : -0.23117342E-05. + The total correlation energy is -1.625668531703 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19706347E-05. + Largest element of DIIS residual : -0.18400097E-05. + The total correlation energy is -1.625667789808 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11487880E-05. + Largest element of DIIS residual : -0.10352194E-05. + The total correlation energy is -1.625666898951 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10238417E-05. + Largest element of DIIS residual : -0.64559406E-06. + The total correlation energy is -1.625666649374 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.41812830E-06. + Largest element of DIIS residual : -0.34769880E-06. + The total correlation energy is -1.625666858956 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.23004646E-06. + Largest element of DIIS residual : -0.15356065E-06. + The total correlation energy is -1.625666385291 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10853831E-06. + Largest element of DIIS residual : 0.18013038E-06. + The total correlation energy is -1.625666595071 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.19485712E-06. + Largest element of DIIS residual : -0.89516949E-07. + The total correlation energy is -1.625666485586 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.57332781E-07. + Largest element of DIIS residual : 0.71148664E-07. + The total correlation energy is -1.625666448614 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.80408841E-07. + Largest element of DIIS residual : -0.36760257E-07. + The total correlation energy is -1.625666457462 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.33606962E-07. + Largest element of DIIS residual : 0.34084646E-07. + The total correlation energy is -1.625666485401 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.23200812E-07. + Largest element of DIIS residual : 0.21507211E-07. + The total correlation energy is -1.625666464216 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.18211577E-07. + Largest element of DIIS residual : 0.22341961E-07. + The total correlation energy is -1.625666486811 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.90743237E-08. + Largest element of DIIS residual : 0.83071687E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.625666482247 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11644 [ 14 27 ] 0.11644 [ 13 33 ] 0.08015 +[ 13 25 ] 0.07014 [ 13 32 ]-0.06607 [ 23 95 ]-0.05691 +[ 14 28 ]-0.05691 [ 18 94 ]-0.05215 [ 8 27 ]-0.05215 +[ 10 32 ] 0.05066 [ 20 96 ] 0.05025 [ 13 36 ] 0.04617 +[ 10 33 ]-0.04354 [ 13 29 ] 0.04335 [ 18 95 ] 0.04056 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3063298491. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05773 [ 15 15 30 30]-0.05773 [ 23 23 94 94]-0.03779 +[ 14 14 27 27]-0.03779 [ 24 24 97 95]-0.03130 [ 24 24 95 97]-0.03130 +[ 15 15 30 28]-0.03130 [ 15 15 28 30]-0.03130 [ 24 14 97 27] 0.03022 +[ 14 24 27 97] 0.03022 [ 23 15 94 30] 0.03022 [ 15 23 30 94] 0.03022 +[ 20 20 96 96]-0.02850 [ 24 15 97 30]-0.02794 [ 15 24 30 97]-0.02794 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6804061220. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.759676116574 -1714.986405532099 DIIS + 1 -1.416941953291 -1714.643671368815 DIIS + 2 -1.723649477891 -1714.950378893416 DIIS + 3 -1.598793540598 -1714.825522956122 DIIS + 4 -1.603029159754 -1714.829758575279 DIIS + 5 -1.622068973182 -1714.848798388707 DIIS + 6 -1.623217180744 -1714.849946596268 DIIS + 7 -1.624234575911 -1714.850963991435 DIIS + 8 -1.626121618118 -1714.852851033643 DIIS + 9 -1.625617828552 -1714.852347244077 DIIS + 10 -1.625543310493 -1714.852272726018 DIIS + 11 -1.625720664510 -1714.852450080035 DIIS + 12 -1.625614434907 -1714.852343850431 DIIS + 13 -1.625662829446 -1714.852392244970 DIIS + 14 -1.625679457323 -1714.852408872847 DIIS + 15 -1.625666203165 -1714.852395618690 DIIS + 16 -1.625666726926 -1714.852396142451 DIIS + 17 -1.625672530300 -1714.852401945825 DIIS + 18 -1.625665684354 -1714.852395099879 DIIS + 19 -1.625668531703 -1714.852397947227 DIIS + 20 -1.625667789808 -1714.852397205332 DIIS + 21 -1.625666898951 -1714.852396314476 DIIS + 22 -1.625666649374 -1714.852396064898 DIIS + 23 -1.625666858956 -1714.852396274481 DIIS + 24 -1.625666385291 -1714.852395800816 DIIS + 25 -1.625666595071 -1714.852396010596 DIIS + 26 -1.625666485586 -1714.852395901110 DIIS + 27 -1.625666448614 -1714.852395864138 DIIS + 28 -1.625666457462 -1714.852395872987 DIIS + 29 -1.625666485401 -1714.852395900926 DIIS + 30 -1.625666464216 -1714.852395879741 DIIS + 31 -1.625666482247 -1714.852395897772 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852395897772 + E(CCSD + T(CCSD)) = -1714.982499511104 + E(CCSD(T)) = -1714.948977266049 + @CHECKOUT-I, Total execution time (CPU/WALL): 32459.21/ 1040.45 seconds. +--executable xvcc finished with status 0 in 1040.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.66309974E-01. + Largest element of DIIS residual : -0.66309974E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.61442143E-01. + Largest element of DIIS residual : -0.73971908E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.74371644E-02. + Largest element of DIIS residual : 0.23846288E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16871113E-02. + Largest element of DIIS residual : -0.17510697E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.73012785E-03. + Largest element of DIIS residual : -0.54934324E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43592684E-03. + Largest element of DIIS residual : -0.41931546E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20983330E-03. + Largest element of DIIS residual : -0.14757301E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.82672527E-04. + Largest element of DIIS residual : 0.86492067E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.49432038E-04. + Largest element of DIIS residual : -0.49844882E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.28723657E-04. + Largest element of DIIS residual : 0.27819278E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19783112E-04. + Largest element of DIIS residual : -0.14410013E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.73013529E-05. + Largest element of DIIS residual : -0.46599235E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59461505E-05. + Largest element of DIIS residual : -0.46167980E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.32253628E-05. + Largest element of DIIS residual : -0.39771672E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18355490E-05. + Largest element of DIIS residual : -0.13874041E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14662320E-05. + Largest element of DIIS residual : -0.93689044E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.58006972E-06. + Largest element of DIIS residual : -0.39577698E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.31938263E-06. + Largest element of DIIS residual : -0.30414064E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.22180967E-06. + Largest element of DIIS residual : -0.16050574E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18718081E-06. + Largest element of DIIS residual : 0.16226375E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.58191518E-07. + Largest element of DIIS residual : -0.49179534E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32439047E-07. + Largest element of DIIS residual : -0.20318391E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.18702475E-07. + Largest element of DIIS residual : -0.15808076E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.10399699E-07. + Largest element of DIIS residual : -0.10073391E-07. + Convergence information after 25 iterations: + Largest element of residual vector : -0.80850885E-08. + Largest element of DIIS residual : -0.66619721E-08. + Amplitude equations converged in 25 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2220.74/ 78.72 seconds. +--executable xlambda finished with status 0 in 78.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.226729415524687 0.0000000000D+00 + + + calling reload -9019006683038 -9019006683193 -9019006652549 -9019006628524 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000242 + E(SCF)= -1713.226729415524687 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3592998069 -7111.9481122024 A1 A' (1) + 2 2 -31.9271817944 -868.7827846886 A1 A' (1) + 3 3 -27.4133178878 -745.9543033099 A1 A' (1) + 4 4 -27.4034565742 -745.6859633253 E A' (1) + 5 98 -27.4034565742 -745.6859633253 E A'' (2) + 6 5 -20.6705474255 -562.4741910843 A1 A' (1) + 7 6 -20.6657008383 -562.3423087409 A' (1) + 8 99 -20.6657008383 -562.3423087409 A'' (2) + 9 7 -20.6657004526 -562.3422982451 A' (1) + 10 8 -11.3971545062 -310.1323409366 A1 A' (1) + 11 9 -11.3946443235 -310.0640353930 A' (1) + 12 100 -11.3946443235 -310.0640353930 A'' (2) + 13 10 -11.3946440939 -310.0640291468 A' (1) + 14 11 -4.1161518983 -112.0061874364 A1 A' (1) + 15 12 -2.7051469248 -73.6107901233 A1 A' (1) + 16 13 -2.6937059792 -73.2994661671 E A' (1) + 17 101 -2.6937059792 -73.2994661671 E A'' (2) + 18 14 -1.5064430308 -40.9923988800 A1 A' (1) + 19 15 -1.5039099196 -40.9234694221 A' (1) + 20 16 -1.5039000012 -40.9231995281 A' (1) + 21 102 -1.5039000012 -40.9231995281 A'' (2) + 22 17 -0.8379101718 -22.8006949389 A1 A' (1) + 23 18 -0.8062118347 -21.9381393353 E A' (1) + 24 103 -0.8062118347 -21.9381393353 E A'' (2) + 25 19 -0.8034554321 -21.8631338065 A1 A' (1) + 26 20 -0.7024504374 -19.1146481709 A1 A' (1) + 27 21 -0.6541090746 -17.7992128142 E A' (1) + 28 104 -0.6541090746 -17.7992128142 E A'' (2) + 29 105 -0.6413204320 -17.4512161569 E A'' (2) + 30 22 -0.6413204320 -17.4512161569 E A' (1) + 31 23 -0.6360193444 -17.3069662314 A1 A' (1) + 32 106 -0.6318375625 -17.1931741596 A2 A'' (2) + 33 24 -0.6298881395 -17.1401276617 E A' (1) + 34 107 -0.6298881395 -17.1401276617 E A'' (2) + 35 25 -0.6167088479 -16.7815009074 E A' (1) + 36 108 -0.6167088479 -16.7815009074 E A'' (2) + 37 26 -0.6004544516 -16.3391962966 A1 A' (1) + 38 109 -0.4909056699 -13.3582223959 E A'' (2) + 39 27 -0.4909056699 -13.3582223959 E A' (1) + 40 110 -0.3323059411 -9.0425043688 E A'' (2) + 41 28 -0.3323059411 -9.0425043688 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244779496 0.6660788724 A1 A' (1) + 43 30 0.0882781550 2.4021707202 A1 A' (1) + 44 31 0.1088932360 2.9631355951 E A' (1) + 45 111 0.1088932360 2.9631355951 E A'' (2) + 46 112 0.1136938957 3.0937681848 E A'' (2) + 47 32 0.1136938957 3.0937681848 E A' (1) + 48 33 0.1323021697 3.6001250641 A1 A' (1) + 49 113 0.1384002598 3.7660625331 A2 A'' (2) + 50 114 0.1545252701 4.2048463689 E A'' (2) + 51 34 0.1545252701 4.2048463689 E A' (1) + 52 35 0.1923127275 5.2330953615 E A' (1) + 53 115 0.1923127275 5.2330953615 E A'' (2) + 54 36 0.2557714290 6.9598944182 A1 A' (1) + 55 37 0.3019179117 8.2156040499 A1 A' (1) + 56 38 0.3644001399 9.9158319190 E A' (1) + 57 116 0.3644001400 9.9158319194 E A'' (2) + 58 39 0.3940324533 10.7221681580 E A' (1) + 59 117 0.3940324533 10.7221681584 E A'' (2) + 60 40 0.3957761844 10.7696174940 A1 A' (1) + 61 41 0.5198447939 14.1456959949 A1 A' (1) + 62 42 0.5370380399 14.6135480031 A1 A' (1) + 63 43 0.5378460866 14.6355360734 E A' (1) + 64 118 0.5378460866 14.6355360739 E A'' (2) + 65 44 0.6504121277 17.6986137749 E A' (1) + 66 119 0.6504121278 17.6986137764 E A'' (2) + 67 45 0.6695306388 18.2188549104 A1 A' (1) + 68 120 0.7198345496 19.5876939141 E A'' (2) + 69 46 0.7198345496 19.5876939142 E A' (1) + 70 121 0.7723331299 21.0162529100 A2 A'' (2) + 71 47 0.7784317804 21.1822056271 A1 A' (1) + 72 122 0.7967300167 21.6801259500 E A'' (2) + 73 48 0.7967300167 21.6801259500 E A' (1) + 74 49 0.8280053865 22.5311720283 A1 A' (1) + 75 50 0.8682111916 23.6252276060 E A' (1) + 76 123 0.8682111916 23.6252276064 E A'' (2) + 77 51 0.9093634679 24.7450379759 A1 A' (1) + 78 52 0.9233586981 25.1258675484 E A' (1) + 79 124 0.9233586981 25.1258675490 E A'' (2) + 80 53 0.9926296361 27.0108256023 A1 A' (1) + 81 54 1.0175962855 27.6902026712 A1 A' (1) + 82 55 1.0197081367 27.7476690626 E A' (1) + 83 125 1.0197081367 27.7476690626 E A'' (2) + 84 56 1.1792721943 32.0896278118 A1 A' (1) + 85 57 1.2284906719 33.4289306768 E A' (1) + 86 126 1.2284906719 33.4289306772 E A'' (2) + 87 58 1.2465088231 33.9192294959 E A' (1) + 88 127 1.2465088231 33.9192294959 E A'' (2) + 89 128 1.2831574373 34.9164889877 E A'' (2) + 90 59 1.2831574373 34.9164889877 E A' (1) + 91 129 1.2883182340 35.0569214074 A2 A'' (2) + 92 60 1.2938669028 35.2079083602 A1 A' (1) + 93 61 1.2961987977 35.2713624481 E A' (1) + 94 130 1.2961987978 35.2713624482 E A'' (2) + 95 131 1.3185374274 35.8792274653 A2 A'' (2) + 96 62 1.3273445468 36.1188813659 A1 A' (1) + 97 63 1.3574396377 36.9378104243 E A' (1) + 98 132 1.3574396377 36.9378104244 E A'' (2) + 99 133 1.4053375006 38.2411775354 E A'' (2) + 100 64 1.4053375006 38.2411775354 E A' (1) + 101 134 1.4352381027 39.0548142826 E A'' (2) + 102 65 1.4352381027 39.0548142826 E A' (1) + 103 135 1.4471212034 39.3781698930 A2 A'' (2) + 104 66 1.4812848077 40.3078088279 E A' (1) + 105 136 1.4812848077 40.3078088281 E A'' (2) + 106 67 1.5429027750 41.9845189591 A1 A' (1) + 107 68 1.5702685224 42.7291788027 E A' (1) + 108 137 1.5702685226 42.7291788088 E A'' (2) + 109 69 1.5764257744 42.8967261482 A1 A' (1) + 110 70 1.6806574592 45.7330144865 E A' (1) + 111 138 1.6806574592 45.7330144866 E A'' (2) + 112 71 1.7029421754 46.3394124415 A1 A' (1) + 113 72 1.7880902738 48.6564099955 E A' (1) + 114 139 1.7880902739 48.6564099961 E A'' (2) + 115 73 1.8044129663 49.1005730378 A1 A' (1) + 116 74 2.1033766824 57.2357893391 A1 A' (1) + 117 140 2.1115712557 57.4587750154 E A'' (2) + 118 75 2.1115712557 57.4587750155 E A' (1) + 119 76 2.1196160273 57.6776843802 A1 A' (1) + 120 141 2.1817196612 59.3676101734 E A'' (2) + 121 77 2.1817196612 59.3676101734 E A' (1) + 122 78 2.3071698129 62.7812823474 A1 A' (1) + 123 79 2.4009476769 65.3331077591 E A' (1) + 124 142 2.4009476769 65.3331077599 E A'' (2) + 125 80 2.8410773342 77.3096446089 A1 A' (1) + 126 143 2.9349153326 79.8631063627 A2 A'' (2) + 127 81 2.9351404395 79.8692318329 E A' (1) + 128 144 2.9351404395 79.8692318329 E A'' (2) + 129 82 2.9378502532 79.9429696125 E A' (1) + 130 145 2.9378502532 79.9429696125 E A'' (2) + 131 83 2.9397756813 79.9953631749 E A' (1) + 132 146 2.9397756813 79.9953631749 E A'' (2) + 133 84 2.9525287120 80.3423907816 A1 A' (1) + 134 85 3.0610311212 83.2948914390 A1 A' (1) + 135 147 3.0631173860 83.3516615903 E A'' (2) + 136 86 3.0631173860 83.3516615904 E A' (1) + 137 148 3.2328689314 87.9708359732 A2 A'' (2) + 138 87 3.2935261490 89.6214027788 E A' (1) + 139 149 3.2935261490 89.6214027788 E A'' (2) + 140 88 3.4777939069 94.6355833857 E A' (1) + 141 150 3.4777939069 94.6355833857 E A'' (2) + 142 89 3.4831143967 94.7803612758 A1 A' (1) + 143 151 3.5624736909 96.9398374544 E A'' (2) + 144 90 3.5624736909 96.9398374544 E A' (1) + 145 91 3.7372973648 101.6970314746 E A' (1) + 146 152 3.7372973648 101.6970314746 E A'' (2) + 147 92 3.8283651176 104.1751110096 A1 A' (1) + 148 153 3.8424752788 104.5590680171 E A'' (2) + 149 93 3.8424752788 104.5590680172 E A' (1) + 150 94 3.8436706270 104.5915950956 A1 A' (1) + 151 154 3.9353225573 107.0855709095 A2 A'' (2) + 152 95 4.1584646150 113.1575749950 E A' (1) + 153 155 4.1584646150 113.1575749952 E A'' (2) + 154 96 4.2859484860 116.6265874859 A1 A' (1) + 155 97 4.4857289406 122.0628900324 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.68/ 0.72 seconds. +--executable xvscf finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11923888 AO integrals were read. + 12751038 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7650231 AO integrals were read. + 8129926 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14790584 AO integrals were read. + 15822948 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3592998 1 79 1.4812848 1 + 2 -31.9271818 1 80 1.5429028 1 + 3 -27.4133179 1 81 1.5702685 1 + 4 -27.4034566 1 82 1.5764258 1 + 5 -20.6705474 1 83 1.6806575 1 + 6 -20.6657008 1 84 1.7029422 1 + 7 -20.6657005 1 85 1.7880903 1 + 8 -11.3971545 1 86 1.8044130 1 + 9 -11.3946443 1 87 2.1033767 1 + 10 -11.3946441 1 88 2.1115713 1 + 11 -4.1161519 1 89 2.1196160 1 + 12 -2.7051469 1 90 2.1817197 1 + 13 -2.6937060 1 91 2.3071698 1 + 14 -1.5064430 1 92 2.4009477 1 + 15 -1.5039099 1 93 2.8410773 1 + 16 -1.5039000 1 94 2.9351404 1 + 17 -0.8379102 1 95 2.9378503 1 + 18 -0.8062118 1 96 2.9397757 1 + 19 -0.8034554 1 97 2.9525287 1 + 20 -0.7024504 1 98 3.0610311 1 + 21 -0.6541091 1 99 3.0631174 1 + 22 -0.6413204 1 100 3.2935261 1 + 23 -0.6360193 1 101 3.4777939 1 + 24 -0.6298881 1 102 3.4831144 1 + 25 -0.6167088 1 103 3.5624737 1 + 26 -0.6004545 1 104 3.7372974 1 + 27 -0.4909057 1 105 3.8283651 1 + 28 -0.3323059 1 106 3.8424753 1 + 29 -27.4034566 2 107 3.8436706 1 + 30 -20.6657008 2 108 4.1584646 1 + 31 -11.3946443 2 109 4.2859485 1 + 32 -2.6937060 2 110 4.4857289 1 + 33 -1.5039000 2 111 0.1088932 2 + 34 -0.8062118 2 112 0.1136939 2 + 35 -0.6541091 2 113 0.1384003 2 + 36 -0.6413204 2 114 0.1545253 2 + 37 -0.6318376 2 115 0.1923127 2 + 38 -0.6298881 2 116 0.3644001 2 + 39 -0.6167088 2 117 0.3940325 2 + 40 -0.4909057 2 118 0.5378461 2 + 41 -0.3323059 2 119 0.6504121 2 + 42 0.0244779 1 120 0.7198345 2 + 43 0.0882782 1 121 0.7723331 2 + 44 0.1088932 1 122 0.7967300 2 + 45 0.1136939 1 123 0.8682112 2 + 46 0.1323022 1 124 0.9233587 2 + 47 0.1545253 1 125 1.0197081 2 + 48 0.1923127 1 126 1.2284907 2 + 49 0.2557714 1 127 1.2465088 2 + 50 0.3019179 1 128 1.2831574 2 + 51 0.3644001 1 129 1.2883182 2 + 52 0.3940325 1 130 1.2961988 2 + 53 0.3957762 1 131 1.3185374 2 + 54 0.5198448 1 132 1.3574396 2 + 55 0.5370380 1 133 1.4053375 2 + 56 0.5378461 1 134 1.4352381 2 + 57 0.6504121 1 135 1.4471212 2 + 58 0.6695306 1 136 1.4812848 2 + 59 0.7198345 1 137 1.5702685 2 + 60 0.7784318 1 138 1.6806575 2 + 61 0.7967300 1 139 1.7880903 2 + 62 0.8280054 1 140 2.1115713 2 + 63 0.8682112 1 141 2.1817197 2 + 64 0.9093635 1 142 2.4009477 2 + 65 0.9233587 1 143 2.9349153 2 + 66 0.9926296 1 144 2.9351404 2 + 67 1.0175963 1 145 2.9378503 2 + 68 1.0197081 1 146 2.9397757 2 + 69 1.1792722 1 147 3.0631174 2 + 70 1.2284907 1 148 3.2328689 2 + 71 1.2465088 1 149 3.2935261 2 + 72 1.2831574 1 150 3.4777939 2 + 73 1.2938669 1 151 3.5624737 2 + 74 1.2961988 1 152 3.7372974 2 + 75 1.3273445 1 153 3.8424753 2 + 76 1.3574396 1 154 3.9353226 2 + 77 1.4053375 1 155 4.1584646 2 + 78 1.4352381 1 +------------------------------------------------------------------------ + -261.35929980694846 -31.927181794388492 -27.413317887760932 -27.403456574182151 -20.670547425543301 -20.665700838307650 -20.665700452592866 -11.397154506176088 -11.394644323485025 -11.394644093941768 -4.1161518982667973 -2.7051469247717597 -2.6937059792073583 -1.5064430307501675 -1.5039099196312287 -1.5039000012076358 -0.83791017177252758 -0.80621183468874813 -0.80345543205737591 -0.70245043737537416 -0.65410907459494161 -0.64132043198256605 -0.63601934444142638 -0.62988813945140454 -0.61670884793609326 -0.60045445159681965 -0.49090566986371537 -0.33230594107790723 -27.403456574181401 -20.665700838307309 -11.394644323484755 -2.6937059792070341 -1.5039000012074464 -0.80621183468852164 -0.65410907459475931 -0.64132043198284705 -0.63183756249722778 -0.62988813945118816 -0.61670884793589342 -0.49090566986388523 -0.33230594107977979 2.4477949636507068E-002 8.8278154951698218E-002 0.10889323602382993 0.11369389565123707 0.13230216968955383 0.15452527007051753 0.19231272752776668 0.25577142903258399 0.30191791167504489 0.36440013994348325 0.39403245326925340 0.39577618439077772 0.51984479388564475 0.53703803986397858 0.53784608662671540 0.65041212770197998 0.66953063879932706 0.71983454961548177 0.77843178039524485 0.79673001667380194 0.82800538646311728 0.86821119157122306 0.90936346793536227 0.92335869805146142 0.99262963610529609 1.0175962855002574 1.0197081366524914 1.1792721942923965 1.2284906719146791 1.2465088230649177 1.2831574372552472 1.2938669027848162 1.2961987977482172 1.3273445467649836 1.3574396377173317 1.4053375006060695 1.4352381026911016 1.4812848077356986 1.5429027749869950 1.5702685223548474 1.5764257743774515 1.6806574592034933 1.7029421753523410 1.7880902738483417 1.8044129662937767 2.1033766823872315 2.1115712557067199 2.1196160273200544 2.1817196612438581 2.3071698128886671 2.4009476768853948 2.8410773341597957 2.9351404395311955 2.9378502532328299 2.9397756813395750 2.9525287119964094 3.0610311212241088 3.0631173860292233 3.2935261490150314 3.4777939068568196 3.4831143967417573 3.5624736908613088 3.7372973648456234 3.8283651175762539 3.8424752788266612 3.8436706270371732 4.1584646150343696 4.2859484860265962 4.4857289406474266 0.10889323602434668 0.11369389565074806 0.13840025983940030 0.15452527006990666 0.19231272752878326 0.36440013995804860 0.39403245328393338 0.53784608664449618 0.65041212775592072 0.71983454961512239 0.77233312989090808 0.79673001667372956 0.86821119158389037 0.92335869807200288 1.0197081366538561 1.2284906719283233 1.2465088230656602 1.2831574372547889 1.2883182340310577 1.2961987977502436 1.3185374274379871 1.3574396377216904 1.4053375006058124 1.4352381026907644 1.4471212034368885 1.4812848077417742 1.5702685225753914 1.6806574592101418 1.7880902738712423 2.1115712557061768 2.1817196612438323 2.4009476769169784 2.9349153326285187 2.9351404395312835 2.9378502532328876 2.9397756813396563 3.0631173860248713 3.2328689313588699 3.2935261490152805 3.4777939068573733 3.5624736908600942 3.7372973648457042 3.8424752788253711 3.9353225573063213 4.1584646150411935 + @CHECKOUT-I, Total execution time (CPU/WALL): 208.93/ 26.50 seconds. +--executable xvtran finished with status 0 in 26.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774681 + PPPH 15378229 + PPHH 5491145 + PHPH 2842420 + PHHH 2028716 + HHHH 188721 + + TOTAL 36703912 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.00/ 4.27 seconds. +--executable xintprc finished with status 0 in 4.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.49/ 2.49 seconds. +--executable xfillfc finished with status 0 in 2.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98353 1.98353 1.98339 1.96553 1.96553 1.96553 + 1.96414 1.95339 1.94248 1.94248 1.94188 1.94188 1.93987 1.93860 + 1.93860 1.93438 1.93321 1.93321 1.91682 1.90720 1.90720 1.87577 + 1.87577 0.12273 0.12273 0.10241 0.10241 0.08693 0.07794 0.06985 + 0.06772 0.06772 0.02770 0.02611 0.02611 0.02405 0.02349 0.02349 + 0.02134 0.01710 0.01710 0.01241 0.01211 0.01211 0.01170 0.01154 + 0.00930 0.00929 0.00929 0.00873 0.00873 0.00832 0.00801 0.00801 + 0.00792 0.00792 0.00788 0.00769 0.00769 0.00697 0.00686 0.00658 + 0.00658 0.00588 0.00566 0.00566 0.00519 0.00519 0.00489 0.00484 + 0.00484 0.00472 0.00472 0.00445 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00313 0.00313 0.00282 0.00269 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00232 0.00222 0.00222 + 0.00204 0.00204 0.00202 0.00197 0.00197 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00130 0.00130 0.00120 0.00120 0.00117 0.00115 + 0.00113 0.00113 0.00100 0.00096 0.00092 0.00087 0.00087 0.00073 + 0.00073 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00021 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 419.73/ 20.70 seconds. +--executable xdens finished with status 0 in 20.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.91/ 5.72 seconds. +--executable xanti finished with status 0 in 5.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 232.90/ 8.24 seconds. +--executable xbcktrn finished with status 0 in 8.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3539986019 + FE#1 y 0.0000000000 + C #2 x 1.3412579279 + C #2 y -0.0000000000 + C #3 x 0.0337720874 + C #3 y 1.4469140067 + C #3 z -2.5061285738 + C #4 x 0.0168860437 + C #4 y -1.4469140067 + O #5 x -1.6890616940 + O #5 y -0.0000000000 + O #6 x -0.0379019780 + O #6 y -1.7044121436 + O #6 z 2.9521284298 + O #7 x -0.0189509890 + O #7 y 1.7044121436 + + + FE#1 0.3539986019 0.0000000000 0.0000000000 + C #2 1.3412579279 -0.0000000000 0.0000000000 + C #3 1 0.0168860437 0.7234570034 -1.2530642869 + C #3 2 0.0168860437 0.7234570034 1.2530642869 + C #4 0.0168860437 -1.4469140067 0.0000000000 + O #5 -1.6890616940 -0.0000000000 0.0000000000 + O #6 1 -0.0189509890 -0.8522060718 1.4760642149 + O #6 2 -0.0189509890 -0.8522060718 -1.4760642149 + O #7 -0.0189509890 1.7044121436 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -40.9476096432 + FE#1 y -0.0000000007 + C #2 x 4.7026531288 + C #2 y 0.0000000000 + C #3 x -9.2873654294 + C #3 y 2.5421276620 + C #3 z -4.4030942691 + C #4 x -4.6436827145 + C #4 y -2.5421276614 + O #5 x 57.4239422435 + O #5 y 0.0000000000 + O #6 x -4.8319583901 + O #6 y 54.9446174148 + O #6 z -95.1668689648 + O #7 x -2.4159791951 + O #7 y -54.9446174146 + + + FE#1 -40.9476096432 -0.0000000007 0.0000000000 + C #2 4.7026531288 0.0000000000 0.0000000000 + C #3 1 -4.6436827147 1.2710638310 -2.2015471345 + C #3 2 -4.6436827147 1.2710638310 2.2015471345 + C #4 -4.6436827145 -2.5421276614 0.0000000000 + O #5 57.4239422435 0.0000000000 0.0000000000 + O #6 1 -2.4159791951 27.4723087074 -47.5834344824 + O #6 2 -2.4159791951 27.4723087074 47.5834344824 + O #7 -2.4159791951 -54.9446174146 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1045958209 + FE#1 y 0.0000000000 + C #2 x 0.7097223834 + C #2 y 0.0000000000 + C #3 x -0.0117670615 + C #3 y 0.7106275131 + C #3 z -1.2308429579 + C #4 x -0.0058835308 + C #4 y -0.7106275131 + O #5 x -0.7754809993 + O #5 y -0.0000000000 + O #6 x -0.0141244085 + O #6 y -0.7812294176 + O #6 z 1.3531290436 + O #7 x -0.0070622042 + O #7 y 0.7812294176 + + + FE#1 0.1045958209 0.0000000000 0.0000000000 + C #2 0.7097223834 0.0000000000 0.0000000000 + C #3 1 -0.0058835307 0.3553137565 -0.6154214790 + C #3 2 -0.0058835307 0.3553137565 0.6154214790 + C #4 -0.0058835308 -0.7106275131 0.0000000000 + O #5 -0.7754809993 -0.0000000000 0.0000000000 + O #6 1 -0.0070622042 -0.3906147088 0.6765645218 + O #6 2 -0.0070622042 -0.3906147088 -0.6765645218 + O #7 -0.0070622042 0.7812294176 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.84304285 -4.68454846 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.61 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 21.8551790805 + FE#1 y 0.0000000007 + C #2 x 1.9471658514 + C #2 y -0.0000000000 + C #3 x 4.0334761341 + C #3 y 2.5452322728 + C #3 z -4.4084716143 + C #4 x 2.0167380669 + C #4 y -2.5452322734 + O #5 x -33.3806797151 + O #5 y -0.0000000000 + O #6 x 2.3520803881 + O #6 y -31.7954719797 + O #6 z 55.0713729194 + O #7 x 1.1760401941 + O #7 y 31.7954719795 + + + FE#1 21.8551790805 0.0000000007 0.0000000000 + C #2 1.9471658514 -0.0000000000 0.0000000000 + C #3 1 2.0167380671 1.2726161364 -2.2042358072 + C #3 2 2.0167380671 1.2726161364 2.2042358072 + C #4 2.0167380669 -2.5452322734 0.0000000000 + O #5 -33.3806797151 -0.0000000000 0.0000000000 + O #6 1 1.1760401941 -15.8977359898 27.5356864597 + O #6 2 1.1760401941 -15.8977359898 -27.5356864597 + O #7 1.1760401941 31.7954719795 0.0000000000 + + + Evaluation of 2e integral derivatives required 82.29 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0007132583 + FE#1 y 0.0000000000 + C #2 x 0.0014455970 + C #2 y -0.0000000000 + C #3 x -0.0038016927 + C #3 y 0.0009641644 + C #3 z -0.0016699817 + C #4 x -0.0019008463 + C #4 y -0.0009641644 + O #5 x 0.0029993192 + O #5 y -0.0000000000 + O #6 x 0.0013139207 + O #6 y -0.0019787968 + O #6 z 0.0034273766 + O #7 x 0.0006569604 + O #7 y 0.0019787968 + + + FE#1 -0.0007132583 0.0000000000 0.0000000000 + C #2 0.0014455970 -0.0000000000 0.0000000000 + C #3 1 -0.0019008463 0.0004820822 -0.0008349908 + C #3 2 -0.0019008463 0.0004820822 0.0008349908 + C #4 -0.0019008463 -0.0009641644 0.0000000000 + O #5 0.0029993192 -0.0000000000 0.0000000000 + O #6 1 0.0006569604 -0.0009893984 0.0017136883 + O #6 2 0.0006569604 -0.0009893984 -0.0017136883 + O #7 0.0006569604 0.0019787968 0.0000000000 + + + Molecular gradient norm 0.749E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.44771678 -1.13798275 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 84.87/ 51.44 seconds. +--executable xvdint finished with status 0 in 51.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000713258319980 0.000000000000127 0.000000000000000 + 0.001445597044964 -0.000000000000005 0.000000000000000 + -0.001900846330770 0.000482082190094 -0.000834990846539 + -0.001900846330770 0.000482082190094 0.000834990846539 + -0.001900846330804 -0.000964164379689 0.000000000000000 + 0.002999319150007 -0.000000000000001 0.000000000000000 + 0.000656960372351 -0.000989398392566 0.001713688284881 + 0.000656960372351 -0.000989398392566 -0.001713688284881 + 0.000656960372340 0.001978796784322 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .16233E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.358238365376825 0.001445597044999 + [rFeCE] 3.490492311667694 0.001040406283623 + [aCAxC] 1.611333579368392 0.004869788811058 + [rFeCE] 3.490492311667694 0.001040406283623 + [aCAxC] 1.611333579368392 0.004869788811058 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.490492311667694 0.001040406283623 + [aCAxC] 1.611333579368392 0.004869788811058 + [dnC ] -2.094395102393196 0.000000000000473 + [rFeOA] 5.552879704684500 0.002999319150042 + [aCAxC] 1.611333579368392 0.004869788811058 + [d0 ] 0.000000000000000 0.000000000000025 + [rFeOE] 5.674625030450660 -0.001991566641329 + [aCAxO] 1.590840511143918 -0.003502195232209 + [d0 ] 0.000000000000000 0.000000000000025 + [rFeOE] 5.674625030450660 -0.001991566641329 + [aCAxO] 1.590840511143918 -0.003502195232209 + [d0 ] 0.000000000000000 0.000000000000025 + [rFeOE] 5.674625030450660 -0.001991566641329 + [aCAxO] 1.590840511143918 -0.003502195232209 + [d0 ] -0.000000000000000 0.000000000000025 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.288320 0.343148 -0.053974 -0.311220 -0.314119 + rFeCE 0.343148 1.425700 -0.208666 -0.349263 -0.394814 + aCAxC -0.053974 -0.208666 0.782558 0.057293 0.182293 + rFeOA -0.311220 -0.349263 0.057293 1.309088 0.329394 + rFeOE -0.314119 -0.394814 0.182293 0.329394 1.362776 + aCAxO 0.063871 0.192443 -0.407144 -0.076589 -0.166540 + + aCAxO + rFeCA 0.063871 + rFeCE 0.192443 + aCAxC -0.407144 + rFeOA -0.076589 + rFeOE -0.166540 + aCAxO 0.560113 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.005304 0.297917 0.639251 0.291099 0.485181 + rFeCE 0.015167 -0.455670 -0.213269 0.604410 -0.284510 + aCAxC -0.598437 -0.577770 0.006948 0.001273 0.520627 + rFeOA -0.015760 -0.258354 0.678128 0.221293 -0.477825 + rFeOE -0.010251 0.348994 -0.292841 0.707797 0.191327 + aCAxO -0.800788 0.425732 -0.014594 -0.000991 -0.384289 + + 6 + rFeCA 0.427125 + rFeCE 0.548082 + aCAxC -0.192234 + rFeOA -0.442560 + rFeOE -0.504737 + aCAxO 0.172040 + The eigenvalues of the Hessian matrix: + 0.24814 0.86133 0.98554 0.99999 1.16122 2.47232 + Gradients along Hessian eigenvectors: + -0.00095 -0.01058 0.00374 -0.00025 0.00550 -0.00090 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00806. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0014455970 -0.0004317592 1.7771032030 1.7766714438 + rFeCE 0.0010404063 -0.0009265765 1.8470889771 1.8461624006 + aCAxC 0.0048697888 -0.3421301113 92.3226134855 91.9804833742 + rFeOA 0.0029993192 -0.0019315352 2.9384573802 2.9365258450 + rFeOE -0.0019915666 0.0013583955 3.0028822318 3.0042406273 + aCAxO -0.0035021952 0.1358526232 91.1484471670 91.2842997901 +-------------------------------------------------------------------------- + Minimum force: 0.001040406 / RMS force: 0.002947164 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303511698 0.0391654349 0.0391654349 + Rotational constants (in MHz): + 909.9053066308 1174.1503639556 1174.1503639556 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.70632492 0.00000000 -0.00000000 + C 6 2.65109754 0.00000000 -0.00000000 + C 6 -0.82689259 1.74332868 -3.01953385 + C 6 -0.82689259 -3.48665736 0.00000000 + C 6 -0.82689259 1.74332868 3.01953385 + O 8 4.84290471 0.00000000 -0.00000000 + O 8 -0.83357000 2.83788293 -4.91535741 + O 8 -0.83357000 -5.67576585 0.00000000 + O 8 -0.83357000 2.83788293 4.91535741 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77667 0.00000 + C [ 3] 1.84616 2.60607 0.00000 + C [ 4] 1.84616 2.60607 3.19574 0.00000 + C [ 5] 1.84616 2.60607 3.19574 3.19574 0.00000 + O [ 6] 2.93653 1.15985 3.52225 3.52225 3.52225 + O [ 7] 3.00424 3.52438 1.15843 4.23873 4.23873 + O [ 8] 3.00424 3.52438 4.23873 1.15843 4.23873 + O [ 9] 3.00424 3.52438 4.23873 4.23873 1.15843 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.24784 0.00000 + O [ 8] 4.24784 5.20219 0.00000 + O [ 9] 4.24784 5.20219 5.20219 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303511698 0.0391654349 0.0391654349 + Rotational constants (in MHz): + 909.9053066308 1174.1503639556 1174.1503639556 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.50/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.706324922261495 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.651097536434411 0.000000000000001 -0.000000000000001 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.826892588096085 1.743328680059649 -3.019533848155302 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.826892588096084 -3.486657360119298 0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.842904709905540 0.000000000000001 -0.000000000000002 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.833570000932729 2.837882925229831 -4.915357412430259 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.833570000932727 -5.675765850459664 0.000000000000005 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.1590759862 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.67/ 0.09 SECONDS. + @TWOEL-I, 11916250 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14775999 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7644470 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34336719. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 46.46/ 18.51 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 47.47/ 18.64 seconds. +--executable xvmol finished with status 0 in 18.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.53/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 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. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.217807893785903 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225857364013336 0.1611833772D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.225924354429935 0.1070008357D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.225936876749529 0.2220500409D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225941548589617 0.1137820732D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.225942102808858 0.1537402271D-02 + current occupation vector + 28 13 + 28 13 + 6 -1713.225942531905275 0.1126177904D-02 + current occupation vector + 28 13 + 28 13 + 7 -1713.225942649176886 0.6139953708D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.225942661421414 0.1289459040D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.225942666226274 0.1652823923D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.225942670651420 0.1645803823D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.225942671525900 0.9532738519D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.225942671601842 0.1160855510D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.225942671619123 0.1060147806D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.225942671621851 0.4511340110D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.225942671616849 0.2758148859D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.225942671613666 0.2091385087D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.225942671614121 0.1724564079D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.225942671651865 0.1581874808D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.225942671630946 0.5676503996D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.225942671635039 0.8113679789D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225942671625944 0.3487838391D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.225942671626854 0.3658282399D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.225942671620487 0.1156331981D-06 + current occupation vector + 28 13 + 28 13 + 24 -1713.225942671635039 0.9845289806D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225942671639132 0.1630024471D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.225942671639132 0.6746180503D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225942671630492 0.6659389928D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.225942671624580 0.1858785126D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225942671616849 0.2170707336D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.225942671625489 0.1931139693D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.225942671625035 0.4611662163D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225942671631401 0.1686398576D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.225942671637313 0.2343227834D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225942671624125 0.1729576038D-08 + current occupation vector + 28 13 + 28 13 + 35 -1713.225942671625944 0.3993587683D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.225942671628673 0.6430265209D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.225942671613666 0.4625770877D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.225942671628218 0.4948117471D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.225942671616849 0.4439337786D-09 + current occupation vector + 28 13 + 28 13 + 40 -1713.225942671630946 0.5023279570D-09 + current occupation vector + 28 13 + 28 13 + 41 -1713.225942671625944 0.3436064766D-09 + current occupation vector + 28 13 + 28 13 + 42 -1713.225942671635039 0.2562958734D-09 + current occupation vector + 28 13 + 28 13 + 43 -1713.225942671635039 0.3600537646D-09 + current occupation vector + 28 13 + 28 13 + 44 -1713.225942671619123 0.4534137510D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999872 + E(SCF)= -1713.225942671619123 0.5509848133D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3599817088 -7111.9666676954 A1 A' (1) + 2 2 -31.9278831647 -868.8018699439 A1 A' (1) + 3 3 -27.4139128521 -745.9704931138 A1 A' (1) + 4 98 -27.4042125007 -745.7065331323 E A'' (2) + 5 4 -27.4042125007 -745.7065331323 E A' (1) + 6 5 -20.6710599768 -562.4881383121 A1 A' (1) + 7 6 -20.6655603646 -562.3384862572 A' (1) + 8 99 -20.6655603646 -562.3384862572 A'' (2) + 9 7 -20.6655599749 -562.3384756528 A' (1) + 10 8 -11.3972106592 -310.1338689386 A1 A' (1) + 11 9 -11.3950722196 -310.0756790392 A' (1) + 12 100 -11.3950722196 -310.0756790392 A'' (2) + 13 10 -11.3950720354 -310.0756740269 A' (1) + 14 11 -4.1168083619 -112.0240507202 A1 A' (1) + 15 12 -2.7057690341 -73.6277185781 A1 A' (1) + 16 101 -2.6944016621 -73.3183966611 E A'' (2) + 17 13 -2.6944016621 -73.3183966610 E A' (1) + 18 14 -1.5079531274 -41.0334907000 A1 A' (1) + 19 15 -1.5027490104 -40.8918794755 A1 A' (1) + 20 16 -1.5026422072 -40.8889732126 E A' (1) + 21 102 -1.5026422072 -40.8889732126 E A'' (2) + 22 17 -0.8386676644 -22.8213073613 A1 A' (1) + 23 18 -0.8061052841 -21.9352399461 E A' (1) + 24 103 -0.8061052841 -21.9352399461 E A'' (2) + 25 19 -0.8035642488 -21.8660948596 A1 A' (1) + 26 20 -0.7031633259 -19.1340468533 A1 A' (1) + 27 21 -0.6551254206 -17.8268689958 E A' (1) + 28 104 -0.6551254206 -17.8268689958 E A'' (2) + 29 22 -0.6407120391 -17.4346609448 E A' (1) + 30 105 -0.6407120391 -17.4346609448 E A'' (2) + 31 23 -0.6356966590 -17.2981855139 A1 A' (1) + 32 106 -0.6310823440 -17.1726236188 A2 A'' (2) + 33 24 -0.6296770501 -17.1343836286 E A' (1) + 34 107 -0.6296770501 -17.1343836286 E A'' (2) + 35 25 -0.6164828399 -16.7753509168 E A' (1) + 36 108 -0.6164828399 -16.7753509167 E A'' (2) + 37 26 -0.5995318523 -16.3140910939 A1 A' (1) + 38 109 -0.4915183050 -13.3748930455 E A'' (2) + 39 27 -0.4915183050 -13.3748930455 E A' (1) + 40 110 -0.3328164214 -9.0563952452 E A'' (2) + 41 28 -0.3328164214 -9.0563952451 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0243836832 0.6635137517 A1 A' (1) + 43 30 0.0876734078 2.3857147138 A1 A' (1) + 44 31 0.1084587483 2.9513125829 E A' (1) + 45 111 0.1084587483 2.9513125829 E A'' (2) + 46 112 0.1138013033 3.0966908956 E A'' (2) + 47 32 0.1138013033 3.0966908956 E A' (1) + 48 33 0.1322142863 3.5977336344 A1 A' (1) + 49 113 0.1375744258 3.7435904466 A2 A'' (2) + 50 114 0.1547145058 4.2099957357 E A'' (2) + 51 34 0.1547145058 4.2099957357 E A' (1) + 52 35 0.1918537550 5.2206060843 E A' (1) + 53 115 0.1918537550 5.2206060843 E A'' (2) + 54 36 0.2543119110 6.9201789121 A1 A' (1) + 55 37 0.3014356259 8.2024803880 A1 A' (1) + 56 38 0.3645447982 9.9197682696 E A' (1) + 57 116 0.3645447982 9.9197682696 E A'' (2) + 58 117 0.3924775453 10.6798569610 E A'' (2) + 59 39 0.3924775453 10.6798569610 E A' (1) + 60 40 0.3970008096 10.8029412411 A1 A' (1) + 61 41 0.5180774012 14.0976027944 A1 A' (1) + 62 42 0.5363084954 14.5936960890 A1 A' (1) + 63 118 0.5380457407 14.6409689369 E A'' (2) + 64 43 0.5380457407 14.6409689370 E A' (1) + 65 119 0.6500265711 17.6881222471 E A'' (2) + 66 44 0.6500265711 17.6881222475 E A' (1) + 67 45 0.6727443119 18.3063034003 A1 A' (1) + 68 46 0.7207044137 19.6113641189 E A' (1) + 69 120 0.7207044137 19.6113641189 E A'' (2) + 70 121 0.7725744260 21.0228189103 A2 A'' (2) + 71 47 0.7800557355 21.2263956916 A1 A' (1) + 72 122 0.7953418259 21.6423513592 E A'' (2) + 73 48 0.7953418259 21.6423513593 E A' (1) + 74 49 0.8282133340 22.5368305694 A1 A' (1) + 75 123 0.8688961165 23.6438653605 E A'' (2) + 76 50 0.8688961165 23.6438653606 E A' (1) + 77 51 0.9101891657 24.7675063532 A1 A' (1) + 78 124 0.9231548682 25.1203210566 E A'' (2) + 79 52 0.9231548682 25.1203210568 E A' (1) + 80 53 0.9913251900 26.9753298195 A1 A' (1) + 81 54 1.0174185136 27.6853652522 A1 A' (1) + 82 55 1.0196167543 27.7451824213 E A' (1) + 83 125 1.0196167543 27.7451824213 E A'' (2) + 84 56 1.1755940911 31.9895415363 A1 A' (1) + 85 126 1.2286476099 33.4332011767 E A'' (2) + 86 57 1.2286476099 33.4332011768 E A' (1) + 87 127 1.2453725404 33.8883096731 E A'' (2) + 88 58 1.2453725404 33.8883096731 E A' (1) + 89 128 1.2805941668 34.8467388535 E A'' (2) + 90 59 1.2805941668 34.8467388535 E A' (1) + 91 129 1.2886484776 35.0659077916 A2 A'' (2) + 92 60 1.2922336850 35.1634662459 A1 A' (1) + 93 130 1.3003264346 35.3836811567 E A'' (2) + 94 61 1.3003264346 35.3836811567 E A' (1) + 95 131 1.3185490439 35.8795435657 A2 A'' (2) + 96 62 1.3290826882 36.1661785994 A1 A' (1) + 97 132 1.3521021943 36.7925712049 E A'' (2) + 98 63 1.3521021943 36.7925712049 E A' (1) + 99 133 1.4077312647 38.3063151674 E A'' (2) + 100 64 1.4077312647 38.3063151674 E A' (1) + 101 65 1.4345159868 39.0351645090 E A' (1) + 102 134 1.4345159868 39.0351645091 E A'' (2) + 103 135 1.4457283809 39.3402692649 A2 A'' (2) + 104 66 1.4812493273 40.3068433555 E A' (1) + 105 136 1.4812493273 40.3068433556 E A'' (2) + 106 67 1.5451959483 42.0469193762 A1 A' (1) + 107 137 1.5655233437 42.6000559268 E A'' (2) + 108 68 1.5655233437 42.6000559284 E A' (1) + 109 69 1.5751982639 42.8633238889 A1 A' (1) + 110 138 1.6845379590 45.8386082551 E A'' (2) + 111 70 1.6845379590 45.8386082552 E A' (1) + 112 71 1.7063628128 46.4324927198 A1 A' (1) + 113 139 1.7886325192 48.6711652428 E A'' (2) + 114 72 1.7886325193 48.6711652432 E A' (1) + 115 73 1.8007820573 49.0017709803 A1 A' (1) + 116 74 2.1039538557 57.2514950244 A1 A' (1) + 117 140 2.1068699561 57.3308461506 E A'' (2) + 118 75 2.1068699561 57.3308461506 E A' (1) + 119 76 2.1182887070 57.6415661573 A1 A' (1) + 120 77 2.1856519996 59.4746145401 E A' (1) + 121 141 2.1856519996 59.4746145401 E A'' (2) + 122 78 2.3104608832 62.8708369239 A1 A' (1) + 123 142 2.3993084814 65.2885029809 E A'' (2) + 124 79 2.3993084814 65.2885029811 E A' (1) + 125 80 2.8461149637 77.4467254778 A1 A' (1) + 126 143 2.9349616996 79.8643680714 A2 A'' (2) + 127 144 2.9350005252 79.8654245704 E A'' (2) + 128 81 2.9350005252 79.8654245704 E A' (1) + 129 82 2.9380013201 79.9470803502 E A' (1) + 130 145 2.9380013201 79.9470803502 E A'' (2) + 131 146 2.9393515193 79.9838211393 E A'' (2) + 132 83 2.9393515193 79.9838211393 E A' (1) + 133 84 2.9527041749 80.3471653694 A1 A' (1) + 134 85 3.0559343816 83.1562021030 A1 A' (1) + 135 147 3.0641645298 83.3801558197 E A'' (2) + 136 86 3.0641645298 83.3801558197 E A' (1) + 137 148 3.2313575314 87.9297086883 A2 A'' (2) + 138 87 3.2946638854 89.6523621602 E A' (1) + 139 149 3.2946638854 89.6523621602 E A'' (2) + 140 88 3.4789676141 94.6675215829 E A' (1) + 141 150 3.4789676141 94.6675215830 E A'' (2) + 142 89 3.4835577740 94.7924261833 A1 A' (1) + 143 151 3.5593268391 96.8542072652 E A'' (2) + 144 90 3.5593268391 96.8542072652 E A' (1) + 145 152 3.7362544533 101.6686524098 E A'' (2) + 146 91 3.7362544533 101.6686524098 E A' (1) + 147 92 3.8260805538 104.1129448687 A1 A' (1) + 148 93 3.8426492384 104.5638016984 E A' (1) + 149 153 3.8426492384 104.5638016984 E A'' (2) + 150 94 3.8451561171 104.6320173350 A1 A' (1) + 151 154 3.9362165056 107.1098964783 A2 A'' (2) + 152 155 4.1583211780 113.1536718736 E A'' (2) + 153 95 4.1583211780 113.1536718737 E A' (1) + 154 96 4.2833280530 116.5552818771 A1 A' (1) + 155 97 4.4914150031 122.2176156588 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 102.09/ 13.93 seconds. +--executable xvscf finished with status 0 in 13.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11916250 AO integrals were read. + 7477357 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7644470 AO integrals were read. + 5301300 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14775999 AO integrals were read. + 10289383 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5079531 1 70 2.1039539 1 + 2 -1.5027490 1 71 2.1068700 1 + 3 -1.5026422 1 72 2.1182887 1 + 4 -0.8386677 1 73 2.1856520 1 + 5 -0.8061053 1 74 2.3104609 1 + 6 -0.8035642 1 75 2.3993085 1 + 7 -0.7031633 1 76 2.8461150 1 + 8 -0.6551254 1 77 2.9350005 1 + 9 -0.6407120 1 78 2.9380013 1 + 10 -0.6356967 1 79 2.9393515 1 + 11 -0.6296771 1 80 2.9527042 1 + 12 -0.6164828 1 81 3.0559344 1 + 13 -0.5995319 1 82 3.0641645 1 + 14 -0.4915183 1 83 3.2946639 1 + 15 -0.3328164 1 84 3.4789676 1 + 16 -1.5026422 2 85 3.4835578 1 + 17 -0.8061053 2 86 3.5593268 1 + 18 -0.6551254 2 87 3.7362545 1 + 19 -0.6407120 2 88 3.8260806 1 + 20 -0.6310823 2 89 3.8426492 1 + 21 -0.6296771 2 90 3.8451561 1 + 22 -0.6164828 2 91 4.1583212 1 + 23 -0.4915183 2 92 4.2833281 1 + 24 -0.3328164 2 93 4.4914150 1 + 25 0.0243837 1 94 0.1084587 2 + 26 0.0876734 1 95 0.1138013 2 + 27 0.1084587 1 96 0.1375744 2 + 28 0.1138013 1 97 0.1547145 2 + 29 0.1322143 1 98 0.1918538 2 + 30 0.1547145 1 99 0.3645448 2 + 31 0.1918538 1 100 0.3924775 2 + 32 0.2543119 1 101 0.5380457 2 + 33 0.3014356 1 102 0.6500266 2 + 34 0.3645448 1 103 0.7207044 2 + 35 0.3924775 1 104 0.7725744 2 + 36 0.3970008 1 105 0.7953418 2 + 37 0.5180774 1 106 0.8688961 2 + 38 0.5363085 1 107 0.9231549 2 + 39 0.5380457 1 108 1.0196168 2 + 40 0.6500266 1 109 1.2286476 2 + 41 0.6727443 1 110 1.2453725 2 + 42 0.7207044 1 111 1.2805942 2 + 43 0.7800557 1 112 1.2886485 2 + 44 0.7953418 1 113 1.3003264 2 + 45 0.8282133 1 114 1.3185490 2 + 46 0.8688961 1 115 1.3521022 2 + 47 0.9101892 1 116 1.4077313 2 + 48 0.9231549 1 117 1.4345160 2 + 49 0.9913252 1 118 1.4457284 2 + 50 1.0174185 1 119 1.4812493 2 + 51 1.0196168 1 120 1.5655233 2 + 52 1.1755941 1 121 1.6845380 2 + 53 1.2286476 1 122 1.7886325 2 + 54 1.2453725 1 123 2.1068700 2 + 55 1.2805942 1 124 2.1856520 2 + 56 1.2922337 1 125 2.3993085 2 + 57 1.3003264 1 126 2.9349617 2 + 58 1.3290827 1 127 2.9350005 2 + 59 1.3521022 1 128 2.9380013 2 + 60 1.4077313 1 129 2.9393515 2 + 61 1.4345160 1 130 3.0641645 2 + 62 1.4812493 1 131 3.2313575 2 + 63 1.5451959 1 132 3.2946639 2 + 64 1.5655233 1 133 3.4789676 2 + 65 1.5751983 1 134 3.5593268 2 + 66 1.6845380 1 135 3.7362545 2 + 67 1.7063628 1 136 3.8426492 2 + 68 1.7886325 1 137 3.9362165 2 + 69 1.8007821 1 138 4.1583212 2 +------------------------------------------------------------------------ + -1.5079531274394657 -1.5027490103820111 -1.5026422071807035 -0.83866766440604756 -0.80610528408802795 -0.80356424876190580 -0.70316332587929942 -0.65512542062945733 -0.64071203909363983 -0.63569665899195937 -0.62967705010414832 -0.61648283992613551 -0.59953185231713868 -0.49151830500017157 -0.33281642142268908 -1.5026422071805723 -0.80610528408775461 -0.65512542062940682 -0.64071203909362318 -0.63108234397339436 -0.62967705010408348 -0.61648283992605302 -0.49151830500056570 -0.33281642142307044 2.4383683179520554E-002 8.7673407807182968E-002 0.10845874829355315 0.11380130330173940 0.13221428626201473 0.15471450583085353 0.19185375500816701 0.25431191095180655 0.30143562594351753 0.36454479817286894 0.39247754529882600 0.39700080963412893 0.51807740118028789 0.53630849540044656 0.53804574070119815 0.65002657113970541 0.67274431186420536 0.72070441368502625 0.78005573548274620 0.79534182592395897 0.82821333403605979 0.86889611648916909 0.91018916565735009 0.92315486822279735 0.99132519001223951 1.0174185136121705 1.0196167542610328 1.1755940911227527 1.2286476099112900 1.2453725404168574 1.2805941668320306 1.2922336850369751 1.3003264345867738 1.3290826882187732 1.3521021942947347 1.4077312646821489 1.4345159867557316 1.4812493272778142 1.5451959482586877 1.5655233437490699 1.5751982638599455 1.6845379590361738 1.7063628128429325 1.7886325192559336 1.8007820572729227 2.1039538557381912 2.1068699561448003 2.1182887069714815 2.1856519996012653 2.3104608832172753 2.3993084813581920 2.8461149637030019 2.9350005251987676 2.9380013200736550 2.9393515193088167 2.9527041748797274 3.0559343816028015 3.0641645297506881 3.2946638854155714 3.4789676140810917 3.4835577739615151 3.5593268391192008 3.7362544533399964 3.8260805537973646 3.8426492384197148 3.8451561170891768 4.1583211779567772 4.2833280529605871 4.4914150031356463 0.10845874829368485 0.11380130330141688 0.13757442580464341 0.15471450583046212 0.19185375500850280 0.36454479817333452 0.39247754529796319 0.53804574069790156 0.65002657112626516 0.72070441368519522 0.77257442597606085 0.79534182592258829 0.86889611648767662 0.92315486821736203 1.0196167542634476 1.2286476099090373 1.2453725404159759 1.2805941668319261 1.2886484775935267 1.3003264345867005 1.3185490439155660 1.3521021942939737 1.4077312646817608 1.4345159867563280 1.4457283808984234 1.4812493272806149 1.5655233436883340 1.6845379590329959 1.7886325192431234 2.1068699561442217 2.1856519996013222 2.3993084813515653 2.9349616995733667 2.9350005251986686 2.9380013200738619 2.9393515193086066 3.0641645297505882 3.2313575313581056 3.2946638854156030 3.4789676140813843 3.5593268391188788 3.7362544533398916 3.8426492384200635 3.9362165055633773 4.1583211779528915 + @CHECKOUT-I, Total execution time (CPU/WALL): 164.04/ 22.06 seconds. +--executable xvtran finished with status 0 in 22.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774741 + PPPH 8991624 + PPHH 1877853 + PHPH 988403 + PHHH 412544 + HHHH 22875 + + TOTAL 23068040 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225942671619 a.u. + E2(AA) = -0.273180673913 a.u. + E2(AB) = -1.214182557256 a.u. + E2(TOT) = -1.760543905082 a.u. + Total MP2 energy = -1714.986486576701 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07923 [ 24 24 97 97]-0.07923 [ 24 15 97 30]-0.05579 +[ 15 24 30 97]-0.05579 [ 23 15 94 30] 0.04501 [ 15 23 30 94] 0.04501 +[ 24 14 97 27] 0.04501 [ 14 24 27 97] 0.04501 [ 15 15 30 28]-0.04352 +[ 15 15 28 30]-0.04352 [ 24 24 97 95]-0.04352 [ 24 24 95 97]-0.04352 +[ 15 14 30 27] 0.04160 [ 14 15 27 30] 0.04160 [ 24 23 97 94] 0.04160 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6860935143. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.46/ 3.04 seconds. +--executable xintprc finished with status 0 in 3.07 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.760543905082 a.u. + The total correlation energy is -1.417611348507 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10267160E+00. + Largest element of DIIS residual : 0.10267160E+00. + The total correlation energy is -1.724267032360 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.89133203E-01. + Largest element of DIIS residual : 0.19500573E-01. + The total correlation energy is -1.599418836629 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38614813E-01. + Largest element of DIIS residual : 0.18562683E-01. + The total correlation energy is -1.603756981588 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10456676E-01. + Largest element of DIIS residual : 0.73008476E-02. + The total correlation energy is -1.622795203516 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.37293296E-02. + Largest element of DIIS residual : 0.34725557E-02. + The total correlation energy is -1.623956738285 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35496276E-02. + Largest element of DIIS residual : -0.25334749E-02. + The total correlation energy is -1.624979274641 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13216455E-02. + Largest element of DIIS residual : 0.85092361E-03. + The total correlation energy is -1.626867405222 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.78629161E-03. + Largest element of DIIS residual : -0.41414614E-03. + The total correlation energy is -1.626355100803 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.26304945E-03. + Largest element of DIIS residual : -0.16642670E-03. + The total correlation energy is -1.626284307523 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19519585E-03. + Largest element of DIIS residual : 0.11533350E-03. + The total correlation energy is -1.626459691611 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.85034312E-04. + Largest element of DIIS residual : 0.81016012E-04. + The total correlation energy is -1.626353741219 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52362240E-04. + Largest element of DIIS residual : 0.33404299E-04. + The total correlation energy is -1.626401641629 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.29345587E-04. + Largest element of DIIS residual : -0.22769537E-04. + The total correlation energy is -1.626417955750 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13866001E-04. + Largest element of DIIS residual : 0.12478895E-04. + The total correlation energy is -1.626404795212 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13912380E-04. + Largest element of DIIS residual : -0.75375241E-05. + The total correlation energy is -1.626405502553 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.90450058E-05. + Largest element of DIIS residual : 0.44928900E-05. + The total correlation energy is -1.626411103189 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.46455366E-05. + Largest element of DIIS residual : 0.34660352E-05. + The total correlation energy is -1.626404308324 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24631726E-05. + Largest element of DIIS residual : -0.21599289E-05. + The total correlation energy is -1.626407141772 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19345031E-05. + Largest element of DIIS residual : -0.18109939E-05. + The total correlation energy is -1.626406393024 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10466027E-05. + Largest element of DIIS residual : -0.98990403E-06. + The total correlation energy is -1.626405523099 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.99958612E-06. + Largest element of DIIS residual : -0.63639527E-06. + The total correlation energy is -1.626405277370 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.41278645E-06. + Largest element of DIIS residual : -0.34980332E-06. + The total correlation energy is -1.626405473286 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.23089713E-06. + Largest element of DIIS residual : -0.14395498E-06. + The total correlation energy is -1.626405015937 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10588391E-06. + Largest element of DIIS residual : 0.17550826E-06. + The total correlation energy is -1.626405226442 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.18847413E-06. + Largest element of DIIS residual : -0.83062929E-07. + The total correlation energy is -1.626405116795 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.53090561E-07. + Largest element of DIIS residual : 0.66613900E-07. + The total correlation energy is -1.626405083463 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.73923811E-07. + Largest element of DIIS residual : -0.35068560E-07. + The total correlation energy is -1.626405091902 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31942124E-07. + Largest element of DIIS residual : 0.31519330E-07. + The total correlation energy is -1.626405118688 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.21849013E-07. + Largest element of DIIS residual : 0.19912094E-07. + The total correlation energy is -1.626405099215 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.16767014E-07. + Largest element of DIIS residual : 0.20869791E-07. + The total correlation energy is -1.626405120754 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.83772464E-08. + Largest element of DIIS residual : 0.74029176E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.626405116152 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 27 ] 0.11667 [ 23 94 ] 0.11667 [ 13 33 ] 0.07876 +[ 13 25 ] 0.06949 [ 13 32 ]-0.06844 [ 14 28 ]-0.05823 +[ 23 95 ]-0.05823 [ 10 32 ] 0.05272 [ 8 27 ]-0.05110 +[ 18 94 ]-0.05110 [ 20 96 ] 0.05052 [ 13 36 ] 0.04542 +[ 10 33 ]-0.04319 [ 13 29 ] 0.04227 [ 18 95 ] 0.04103 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3070140019. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05918 [ 24 24 97 97]-0.05918 [ 14 14 27 27]-0.03718 +[ 23 23 94 94]-0.03718 [ 24 24 97 95]-0.03086 [ 24 24 95 97]-0.03086 +[ 15 15 30 28]-0.03086 [ 15 15 28 30]-0.03086 [ 23 15 94 30] 0.03076 +[ 15 23 30 94] 0.03076 [ 24 14 97 27] 0.03076 [ 14 24 27 97] 0.03076 +[ 24 15 97 30]-0.02893 [ 15 24 30 97]-0.02893 [ 20 20 96 96]-0.02855 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805772850. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.760543905082 -1714.986486576701 DIIS + 1 -1.417611348507 -1714.643554020126 DIIS + 2 -1.724267032360 -1714.950209703979 DIIS + 3 -1.599418836629 -1714.825361508248 DIIS + 4 -1.603756981588 -1714.829699653207 DIIS + 5 -1.622795203516 -1714.848737875135 DIIS + 6 -1.623956738285 -1714.849899409904 DIIS + 7 -1.624979274641 -1714.850921946260 DIIS + 8 -1.626867405222 -1714.852810076841 DIIS + 9 -1.626355100803 -1714.852297772422 DIIS + 10 -1.626284307523 -1714.852226979143 DIIS + 11 -1.626459691611 -1714.852402363230 DIIS + 12 -1.626353741219 -1714.852296412839 DIIS + 13 -1.626401641629 -1714.852344313249 DIIS + 14 -1.626417955750 -1714.852360627369 DIIS + 15 -1.626404795212 -1714.852347466832 DIIS + 16 -1.626405502553 -1714.852348174172 DIIS + 17 -1.626411103189 -1714.852353774808 DIIS + 18 -1.626404308324 -1714.852346979943 DIIS + 19 -1.626407141772 -1714.852349813391 DIIS + 20 -1.626406393024 -1714.852349064643 DIIS + 21 -1.626405523099 -1714.852348194719 DIIS + 22 -1.626405277370 -1714.852347948989 DIIS + 23 -1.626405473286 -1714.852348144905 DIIS + 24 -1.626405015937 -1714.852347687556 DIIS + 25 -1.626405226442 -1714.852347898061 DIIS + 26 -1.626405116795 -1714.852347788414 DIIS + 27 -1.626405083463 -1714.852347755082 DIIS + 28 -1.626405091902 -1714.852347763521 DIIS + 29 -1.626405118688 -1714.852347790307 DIIS + 30 -1.626405099215 -1714.852347770834 DIIS + 31 -1.626405116152 -1714.852347787771 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852347787771 + E(CCSD + T(CCSD)) = -1714.982624527930 + E(CCSD(T)) = -1714.949041494437 + @CHECKOUT-I, Total execution time (CPU/WALL): 27622.80/ 883.01 seconds. +--executable xvcc finished with status 0 in 883.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.65782292E-01. + Largest element of DIIS residual : -0.65782292E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.60725505E-01. + Largest element of DIIS residual : -0.73623423E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.74333297E-02. + Largest element of DIIS residual : 0.24013251E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16855770E-02. + Largest element of DIIS residual : -0.17767164E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.70597449E-03. + Largest element of DIIS residual : 0.57858832E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45644181E-03. + Largest element of DIIS residual : -0.42685194E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.19980408E-03. + Largest element of DIIS residual : -0.14522633E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.82851530E-04. + Largest element of DIIS residual : 0.81210825E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51438547E-04. + Largest element of DIIS residual : -0.51342017E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27665578E-04. + Largest element of DIIS residual : 0.27752154E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19954969E-04. + Largest element of DIIS residual : -0.13872981E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.68812399E-05. + Largest element of DIIS residual : -0.45217016E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.60969862E-05. + Largest element of DIIS residual : -0.46946399E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31193778E-05. + Largest element of DIIS residual : -0.39145939E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.17949785E-05. + Largest element of DIIS residual : 0.13646855E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14478991E-05. + Largest element of DIIS residual : -0.93231346E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55413593E-06. + Largest element of DIIS residual : 0.38873224E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.32992183E-06. + Largest element of DIIS residual : -0.30873024E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21236621E-06. + Largest element of DIIS residual : -0.15453981E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19080103E-06. + Largest element of DIIS residual : 0.16287314E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.55049884E-07. + Largest element of DIIS residual : -0.48788546E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32003036E-07. + Largest element of DIIS residual : 0.19027211E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.17407644E-07. + Largest element of DIIS residual : -0.14674229E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.96195151E-08. + Largest element of DIIS residual : -0.93964473E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1949.56/ 67.56 seconds. +--executable xlambda finished with status 0 in 67.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225942671619123 0.0000000000D+00 + + + calling reload -8899717456798 -8899717456953 -8899717426309 -8899717402284 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999872 + E(SCF)= -1713.225942671619123 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3599817088 -7111.9666676954 A1 A' (1) + 2 2 -31.9278831647 -868.8018699439 A1 A' (1) + 3 3 -27.4139128521 -745.9704931138 A1 A' (1) + 4 98 -27.4042125007 -745.7065331323 E A'' (2) + 5 4 -27.4042125007 -745.7065331323 E A' (1) + 6 5 -20.6710599768 -562.4881383121 A1 A' (1) + 7 6 -20.6655603646 -562.3384862572 A' (1) + 8 99 -20.6655603646 -562.3384862572 A'' (2) + 9 7 -20.6655599749 -562.3384756528 A' (1) + 10 8 -11.3972106592 -310.1338689386 A1 A' (1) + 11 9 -11.3950722196 -310.0756790392 A' (1) + 12 100 -11.3950722196 -310.0756790392 A'' (2) + 13 10 -11.3950720354 -310.0756740269 A' (1) + 14 11 -4.1168083619 -112.0240507202 A1 A' (1) + 15 12 -2.7057690341 -73.6277185781 A1 A' (1) + 16 101 -2.6944016621 -73.3183966611 E A'' (2) + 17 13 -2.6944016621 -73.3183966610 E A' (1) + 18 14 -1.5079531274 -41.0334907000 A1 A' (1) + 19 15 -1.5027490104 -40.8918794755 A1 A' (1) + 20 16 -1.5026422072 -40.8889732126 E A' (1) + 21 102 -1.5026422072 -40.8889732126 E A'' (2) + 22 17 -0.8386676644 -22.8213073613 A1 A' (1) + 23 18 -0.8061052841 -21.9352399461 E A' (1) + 24 103 -0.8061052841 -21.9352399461 E A'' (2) + 25 19 -0.8035642488 -21.8660948596 A1 A' (1) + 26 20 -0.7031633259 -19.1340468533 A1 A' (1) + 27 21 -0.6551254206 -17.8268689958 E A' (1) + 28 104 -0.6551254206 -17.8268689958 E A'' (2) + 29 22 -0.6407120391 -17.4346609448 E A' (1) + 30 105 -0.6407120391 -17.4346609448 E A'' (2) + 31 23 -0.6356966590 -17.2981855139 A1 A' (1) + 32 106 -0.6310823440 -17.1726236188 A2 A'' (2) + 33 24 -0.6296770501 -17.1343836286 E A' (1) + 34 107 -0.6296770501 -17.1343836286 E A'' (2) + 35 25 -0.6164828399 -16.7753509168 E A' (1) + 36 108 -0.6164828399 -16.7753509167 E A'' (2) + 37 26 -0.5995318523 -16.3140910939 A1 A' (1) + 38 109 -0.4915183050 -13.3748930455 E A'' (2) + 39 27 -0.4915183050 -13.3748930455 E A' (1) + 40 110 -0.3328164214 -9.0563952452 E A'' (2) + 41 28 -0.3328164214 -9.0563952451 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0243836832 0.6635137517 A1 A' (1) + 43 30 0.0876734078 2.3857147138 A1 A' (1) + 44 31 0.1084587483 2.9513125829 E A' (1) + 45 111 0.1084587483 2.9513125829 E A'' (2) + 46 112 0.1138013033 3.0966908956 E A'' (2) + 47 32 0.1138013033 3.0966908956 E A' (1) + 48 33 0.1322142863 3.5977336344 A1 A' (1) + 49 113 0.1375744258 3.7435904466 A2 A'' (2) + 50 114 0.1547145058 4.2099957357 E A'' (2) + 51 34 0.1547145058 4.2099957357 E A' (1) + 52 35 0.1918537550 5.2206060843 E A' (1) + 53 115 0.1918537550 5.2206060843 E A'' (2) + 54 36 0.2543119110 6.9201789121 A1 A' (1) + 55 37 0.3014356259 8.2024803880 A1 A' (1) + 56 38 0.3645447982 9.9197682696 E A' (1) + 57 116 0.3645447982 9.9197682696 E A'' (2) + 58 117 0.3924775453 10.6798569610 E A'' (2) + 59 39 0.3924775453 10.6798569610 E A' (1) + 60 40 0.3970008096 10.8029412411 A1 A' (1) + 61 41 0.5180774012 14.0976027944 A1 A' (1) + 62 42 0.5363084954 14.5936960890 A1 A' (1) + 63 118 0.5380457407 14.6409689369 E A'' (2) + 64 43 0.5380457407 14.6409689370 E A' (1) + 65 119 0.6500265711 17.6881222471 E A'' (2) + 66 44 0.6500265711 17.6881222475 E A' (1) + 67 45 0.6727443119 18.3063034003 A1 A' (1) + 68 46 0.7207044137 19.6113641189 E A' (1) + 69 120 0.7207044137 19.6113641189 E A'' (2) + 70 121 0.7725744260 21.0228189103 A2 A'' (2) + 71 47 0.7800557355 21.2263956916 A1 A' (1) + 72 122 0.7953418259 21.6423513592 E A'' (2) + 73 48 0.7953418259 21.6423513593 E A' (1) + 74 49 0.8282133340 22.5368305694 A1 A' (1) + 75 123 0.8688961165 23.6438653605 E A'' (2) + 76 50 0.8688961165 23.6438653606 E A' (1) + 77 51 0.9101891657 24.7675063532 A1 A' (1) + 78 124 0.9231548682 25.1203210566 E A'' (2) + 79 52 0.9231548682 25.1203210568 E A' (1) + 80 53 0.9913251900 26.9753298195 A1 A' (1) + 81 54 1.0174185136 27.6853652522 A1 A' (1) + 82 55 1.0196167543 27.7451824213 E A' (1) + 83 125 1.0196167543 27.7451824213 E A'' (2) + 84 56 1.1755940911 31.9895415363 A1 A' (1) + 85 126 1.2286476099 33.4332011767 E A'' (2) + 86 57 1.2286476099 33.4332011768 E A' (1) + 87 127 1.2453725404 33.8883096731 E A'' (2) + 88 58 1.2453725404 33.8883096731 E A' (1) + 89 128 1.2805941668 34.8467388535 E A'' (2) + 90 59 1.2805941668 34.8467388535 E A' (1) + 91 129 1.2886484776 35.0659077916 A2 A'' (2) + 92 60 1.2922336850 35.1634662459 A1 A' (1) + 93 130 1.3003264346 35.3836811567 E A'' (2) + 94 61 1.3003264346 35.3836811567 E A' (1) + 95 131 1.3185490439 35.8795435657 A2 A'' (2) + 96 62 1.3290826882 36.1661785994 A1 A' (1) + 97 132 1.3521021943 36.7925712049 E A'' (2) + 98 63 1.3521021943 36.7925712049 E A' (1) + 99 133 1.4077312647 38.3063151674 E A'' (2) + 100 64 1.4077312647 38.3063151674 E A' (1) + 101 65 1.4345159868 39.0351645090 E A' (1) + 102 134 1.4345159868 39.0351645091 E A'' (2) + 103 135 1.4457283809 39.3402692649 A2 A'' (2) + 104 66 1.4812493273 40.3068433555 E A' (1) + 105 136 1.4812493273 40.3068433556 E A'' (2) + 106 67 1.5451959483 42.0469193762 A1 A' (1) + 107 137 1.5655233437 42.6000559268 E A'' (2) + 108 68 1.5655233437 42.6000559284 E A' (1) + 109 69 1.5751982639 42.8633238889 A1 A' (1) + 110 138 1.6845379590 45.8386082551 E A'' (2) + 111 70 1.6845379590 45.8386082552 E A' (1) + 112 71 1.7063628128 46.4324927198 A1 A' (1) + 113 139 1.7886325192 48.6711652428 E A'' (2) + 114 72 1.7886325193 48.6711652432 E A' (1) + 115 73 1.8007820573 49.0017709803 A1 A' (1) + 116 74 2.1039538557 57.2514950244 A1 A' (1) + 117 140 2.1068699561 57.3308461506 E A'' (2) + 118 75 2.1068699561 57.3308461506 E A' (1) + 119 76 2.1182887070 57.6415661573 A1 A' (1) + 120 77 2.1856519996 59.4746145401 E A' (1) + 121 141 2.1856519996 59.4746145401 E A'' (2) + 122 78 2.3104608832 62.8708369239 A1 A' (1) + 123 142 2.3993084814 65.2885029809 E A'' (2) + 124 79 2.3993084814 65.2885029811 E A' (1) + 125 80 2.8461149637 77.4467254778 A1 A' (1) + 126 143 2.9349616996 79.8643680714 A2 A'' (2) + 127 144 2.9350005252 79.8654245704 E A'' (2) + 128 81 2.9350005252 79.8654245704 E A' (1) + 129 82 2.9380013201 79.9470803502 E A' (1) + 130 145 2.9380013201 79.9470803502 E A'' (2) + 131 146 2.9393515193 79.9838211393 E A'' (2) + 132 83 2.9393515193 79.9838211393 E A' (1) + 133 84 2.9527041749 80.3471653694 A1 A' (1) + 134 85 3.0559343816 83.1562021030 A1 A' (1) + 135 147 3.0641645298 83.3801558197 E A'' (2) + 136 86 3.0641645298 83.3801558197 E A' (1) + 137 148 3.2313575314 87.9297086883 A2 A'' (2) + 138 87 3.2946638854 89.6523621602 E A' (1) + 139 149 3.2946638854 89.6523621602 E A'' (2) + 140 88 3.4789676141 94.6675215829 E A' (1) + 141 150 3.4789676141 94.6675215830 E A'' (2) + 142 89 3.4835577740 94.7924261833 A1 A' (1) + 143 151 3.5593268391 96.8542072652 E A'' (2) + 144 90 3.5593268391 96.8542072652 E A' (1) + 145 152 3.7362544533 101.6686524098 E A'' (2) + 146 91 3.7362544533 101.6686524098 E A' (1) + 147 92 3.8260805538 104.1129448687 A1 A' (1) + 148 93 3.8426492384 104.5638016984 E A' (1) + 149 153 3.8426492384 104.5638016984 E A'' (2) + 150 94 3.8451561171 104.6320173350 A1 A' (1) + 151 154 3.9362165056 107.1098964783 A2 A'' (2) + 152 155 4.1583211780 113.1536718736 E A'' (2) + 153 95 4.1583211780 113.1536718737 E A' (1) + 154 96 4.2833280530 116.5552818771 A1 A' (1) + 155 97 4.4914150031 122.2176156588 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.36/ 0.71 seconds. +--executable xvscf finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11916250 AO integrals were read. + 12749644 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7644470 AO integrals were read. + 8129218 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14775999 AO integrals were read. + 15821493 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3599817 1 79 1.4812493 1 + 2 -31.9278832 1 80 1.5451959 1 + 3 -27.4139129 1 81 1.5655233 1 + 4 -27.4042125 1 82 1.5751983 1 + 5 -20.6710600 1 83 1.6845380 1 + 6 -20.6655604 1 84 1.7063628 1 + 7 -20.6655600 1 85 1.7886325 1 + 8 -11.3972107 1 86 1.8007821 1 + 9 -11.3950722 1 87 2.1039539 1 + 10 -11.3950720 1 88 2.1068700 1 + 11 -4.1168084 1 89 2.1182887 1 + 12 -2.7057690 1 90 2.1856520 1 + 13 -2.6944017 1 91 2.3104609 1 + 14 -1.5079531 1 92 2.3993085 1 + 15 -1.5027490 1 93 2.8461150 1 + 16 -1.5026422 1 94 2.9350005 1 + 17 -0.8386677 1 95 2.9380013 1 + 18 -0.8061053 1 96 2.9393515 1 + 19 -0.8035642 1 97 2.9527042 1 + 20 -0.7031633 1 98 3.0559344 1 + 21 -0.6551254 1 99 3.0641645 1 + 22 -0.6407120 1 100 3.2946639 1 + 23 -0.6356967 1 101 3.4789676 1 + 24 -0.6296771 1 102 3.4835578 1 + 25 -0.6164828 1 103 3.5593268 1 + 26 -0.5995319 1 104 3.7362545 1 + 27 -0.4915183 1 105 3.8260806 1 + 28 -0.3328164 1 106 3.8426492 1 + 29 -27.4042125 2 107 3.8451561 1 + 30 -20.6655604 2 108 4.1583212 1 + 31 -11.3950722 2 109 4.2833281 1 + 32 -2.6944017 2 110 4.4914150 1 + 33 -1.5026422 2 111 0.1084587 2 + 34 -0.8061053 2 112 0.1138013 2 + 35 -0.6551254 2 113 0.1375744 2 + 36 -0.6407120 2 114 0.1547145 2 + 37 -0.6310823 2 115 0.1918538 2 + 38 -0.6296771 2 116 0.3645448 2 + 39 -0.6164828 2 117 0.3924775 2 + 40 -0.4915183 2 118 0.5380457 2 + 41 -0.3328164 2 119 0.6500266 2 + 42 0.0243837 1 120 0.7207044 2 + 43 0.0876734 1 121 0.7725744 2 + 44 0.1084587 1 122 0.7953418 2 + 45 0.1138013 1 123 0.8688961 2 + 46 0.1322143 1 124 0.9231549 2 + 47 0.1547145 1 125 1.0196168 2 + 48 0.1918538 1 126 1.2286476 2 + 49 0.2543119 1 127 1.2453725 2 + 50 0.3014356 1 128 1.2805942 2 + 51 0.3645448 1 129 1.2886485 2 + 52 0.3924775 1 130 1.3003264 2 + 53 0.3970008 1 131 1.3185490 2 + 54 0.5180774 1 132 1.3521022 2 + 55 0.5363085 1 133 1.4077313 2 + 56 0.5380457 1 134 1.4345160 2 + 57 0.6500266 1 135 1.4457284 2 + 58 0.6727443 1 136 1.4812493 2 + 59 0.7207044 1 137 1.5655233 2 + 60 0.7800557 1 138 1.6845380 2 + 61 0.7953418 1 139 1.7886325 2 + 62 0.8282133 1 140 2.1068700 2 + 63 0.8688961 1 141 2.1856520 2 + 64 0.9101892 1 142 2.3993085 2 + 65 0.9231549 1 143 2.9349617 2 + 66 0.9913252 1 144 2.9350005 2 + 67 1.0174185 1 145 2.9380013 2 + 68 1.0196168 1 146 2.9393515 2 + 69 1.1755941 1 147 3.0641645 2 + 70 1.2286476 1 148 3.2313575 2 + 71 1.2453725 1 149 3.2946639 2 + 72 1.2805942 1 150 3.4789676 2 + 73 1.2922337 1 151 3.5593268 2 + 74 1.3003264 1 152 3.7362545 2 + 75 1.3290827 1 153 3.8426492 2 + 76 1.3521022 1 154 3.9362165 2 + 77 1.4077313 1 155 4.1583212 2 + 78 1.4345160 1 +------------------------------------------------------------------------ + -261.35998170880993 -31.927883164656620 -27.413912852141252 -27.404212500726270 -20.671059976763651 -20.665560364607888 -20.665559974902365 -11.397210659220478 -11.395072219634903 -11.395072035436247 -4.1168083619088769 -2.7057690340754101 -2.6944016621017508 -1.5079531274394657 -1.5027490103820111 -1.5026422071807035 -0.83866766440604756 -0.80610528408802795 -0.80356424876190580 -0.70316332587929942 -0.65512542062945733 -0.64071203909363983 -0.63569665899195937 -0.62967705010414832 -0.61648283992613551 -0.59953185231713868 -0.49151830500017157 -0.33281642142268908 -27.404212500726636 -20.665560364607579 -11.395072219634702 -2.6944016621019253 -1.5026422071805723 -0.80610528408775461 -0.65512542062940682 -0.64071203909362318 -0.63108234397339436 -0.62967705010408348 -0.61648283992605302 -0.49151830500056570 -0.33281642142307044 2.4383683179520554E-002 8.7673407807182968E-002 0.10845874829355315 0.11380130330173940 0.13221428626201473 0.15471450583085353 0.19185375500816701 0.25431191095180655 0.30143562594351753 0.36454479817286894 0.39247754529882600 0.39700080963412893 0.51807740118028789 0.53630849540044656 0.53804574070119815 0.65002657113970541 0.67274431186420536 0.72070441368502625 0.78005573548274620 0.79534182592395897 0.82821333403605979 0.86889611648916909 0.91018916565735009 0.92315486822279735 0.99132519001223951 1.0174185136121705 1.0196167542610328 1.1755940911227527 1.2286476099112900 1.2453725404168574 1.2805941668320306 1.2922336850369751 1.3003264345867738 1.3290826882187732 1.3521021942947347 1.4077312646821489 1.4345159867557316 1.4812493272778142 1.5451959482586877 1.5655233437490699 1.5751982638599455 1.6845379590361738 1.7063628128429325 1.7886325192559336 1.8007820572729227 2.1039538557381912 2.1068699561448003 2.1182887069714815 2.1856519996012653 2.3104608832172753 2.3993084813581920 2.8461149637030019 2.9350005251987676 2.9380013200736550 2.9393515193088167 2.9527041748797274 3.0559343816028015 3.0641645297506881 3.2946638854155714 3.4789676140810917 3.4835577739615151 3.5593268391192008 3.7362544533399964 3.8260805537973646 3.8426492384197148 3.8451561170891768 4.1583211779567772 4.2833280529605871 4.4914150031356463 0.10845874829368485 0.11380130330141688 0.13757442580464341 0.15471450583046212 0.19185375500850280 0.36454479817333452 0.39247754529796319 0.53804574069790156 0.65002657112626516 0.72070441368519522 0.77257442597606085 0.79534182592258829 0.86889611648767662 0.92315486821736203 1.0196167542634476 1.2286476099090373 1.2453725404159759 1.2805941668319261 1.2886484775935267 1.3003264345867005 1.3185490439155660 1.3521021942939737 1.4077312646817608 1.4345159867563280 1.4457283808984234 1.4812493272806149 1.5655233436883340 1.6845379590329959 1.7886325192431234 2.1068699561442217 2.1856519996013222 2.3993084813515653 2.9349616995733667 2.9350005251986686 2.9380013200738619 2.9393515193086066 3.0641645297505882 3.2313575313581056 3.2946638854156030 3.4789676140813843 3.5593268391188788 3.7362544533398916 3.8426492384200635 3.9362165055633773 4.1583211779528915 + @CHECKOUT-I, Total execution time (CPU/WALL): 215.44/ 26.63 seconds. +--executable xvtran finished with status 0 in 26.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774741 + PPPH 15377962 + PPHH 5490313 + PHPH 2842071 + PHHH 2027219 + HHHH 188049 + + TOTAL 36700355 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.57/ 4.32 seconds. +--executable xintprc finished with status 0 in 4.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.52/ 2.53 seconds. +--executable xfillfc finished with status 0 in 2.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98363 1.98351 1.98351 1.98340 1.96546 1.96543 1.96543 + 1.96421 1.95343 1.94246 1.94246 1.94184 1.94184 1.93978 1.93857 + 1.93857 1.93428 1.93314 1.93314 1.91663 1.90729 1.90729 1.87580 + 1.87580 0.12266 0.12266 0.10244 0.10244 0.08662 0.07823 0.07041 + 0.06771 0.06771 0.02771 0.02623 0.02623 0.02401 0.02350 0.02350 + 0.02129 0.01709 0.01709 0.01240 0.01210 0.01210 0.01170 0.01153 + 0.00932 0.00932 0.00932 0.00873 0.00873 0.00831 0.00801 0.00801 + 0.00791 0.00791 0.00790 0.00770 0.00770 0.00697 0.00686 0.00658 + 0.00658 0.00588 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00443 0.00442 0.00442 0.00431 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00260 0.00260 0.00241 0.00241 0.00234 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00113 0.00113 0.00100 0.00096 0.00092 0.00088 0.00088 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 444.66/ 23.51 seconds. +--executable xdens finished with status 0 in 23.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.23/ 5.08 seconds. +--executable xanti finished with status 0 in 5.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 228.89/ 7.79 seconds. +--executable xbcktrn finished with status 0 in 7.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3611477573 + FE#1 y -0.0000000000 + C #2 x 1.3468411614 + C #2 y -0.0000000000 + C #3 x -0.0262946775 + C #3 y 1.4403640872 + C #3 z -2.4947837804 + C #4 x -0.0131473388 + C #4 y -1.4403640872 + O #5 x -1.6944969204 + O #5 y -0.0000000000 + O #6 x 0.0173000120 + O #6 y -1.6991788860 + O #6 z 2.9430641618 + O #7 x 0.0086500060 + O #7 y 1.6991788860 + + + FE#1 0.3611477573 -0.0000000000 0.0000000000 + C #2 1.3468411614 -0.0000000000 0.0000000000 + C #3 1 -0.0131473388 0.7201820436 -1.2473918902 + C #3 2 -0.0131473388 0.7201820436 1.2473918902 + C #4 -0.0131473388 -1.4403640872 0.0000000000 + O #5 -1.6944969204 -0.0000000000 0.0000000000 + O #6 1 0.0086500060 -0.8495894430 1.4715320809 + O #6 2 0.0086500060 -0.8495894430 -1.4715320809 + O #7 0.0086500060 1.6991788860 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -41.4979953479 + FE#1 y 0.0000000003 + C #2 x 4.6160948710 + C #2 y -0.0000000000 + C #3 x -7.7557355280 + C #3 y 2.6616206903 + C #3 z -4.6100622666 + C #4 x -3.8778677639 + C #4 y -2.6616206905 + O #5 x 57.5239771912 + O #5 y 0.0000000000 + O #6 x -6.0056489482 + O #6 y 54.8679634795 + O #6 z -95.0341004543 + O #7 x -3.0028244741 + O #7 y -54.8679634795 + + + FE#1 -41.4979953479 0.0000000003 0.0000000000 + C #2 4.6160948710 -0.0000000000 0.0000000000 + C #3 1 -3.8778677640 1.3308103452 -2.3050311333 + C #3 2 -3.8778677640 1.3308103452 2.3050311333 + C #4 -3.8778677639 -2.6616206905 0.0000000000 + O #5 57.5239771912 0.0000000000 0.0000000000 + O #6 1 -3.0028244741 27.4339817397 -47.5170502272 + O #6 2 -3.0028244741 27.4339817397 47.5170502272 + O #7 -3.0028244741 -54.8679634795 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1075540916 + FE#1 y 0.0000000000 + C #2 x 0.7120240452 + C #2 y 0.0000000000 + C #3 x -0.0391694190 + C #3 y 0.7095729256 + C #3 z -1.2290163588 + C #4 x -0.0195847095 + C #4 y -0.7095729256 + O #5 x -0.7769831197 + O #5 y -0.0000000000 + O #6 x 0.0107727409 + O #6 y -0.7802221472 + O #6 z 1.3513844002 + O #7 x 0.0053863705 + O #7 y 0.7802221472 + + + FE#1 0.1075540916 0.0000000000 0.0000000000 + C #2 0.7120240452 0.0000000000 0.0000000000 + C #3 1 -0.0195847095 0.3547864628 -0.6145081794 + C #3 2 -0.0195847095 0.3547864628 0.6145081794 + C #4 -0.0195847095 -0.7095729256 0.0000000000 + O #5 -0.7769831197 -0.0000000000 0.0000000000 + O #6 1 0.0053863705 -0.3901110736 0.6756922001 + O #6 2 0.0053863705 -0.3901110736 -0.6756922001 + O #7 0.0053863705 0.7802221472 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.81599454 -4.61579851 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.34 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.1937250227 + FE#1 y -0.0000000003 + C #2 x 2.0195285430 + C #2 y 0.0000000000 + C #3 x 3.0574912578 + C #3 y 2.4892108475 + C #3 z -4.3114396582 + C #4 x 1.5287456288 + C #4 y -2.4892108473 + O #5 x -33.4302142646 + O #5 y -0.0000000000 + O #6 x 3.0871492082 + O #6 y -31.7619809443 + O #6 z 55.0133647446 + O #7 x 1.5435746041 + O #7 y 31.7619809443 + + + FE#1 22.1937250227 -0.0000000003 0.0000000000 + C #2 2.0195285430 0.0000000000 0.0000000000 + C #3 1 1.5287456289 1.2446054238 -2.1557198291 + C #3 2 1.5287456289 1.2446054238 2.1557198291 + C #4 1.5287456288 -2.4892108473 0.0000000000 + O #5 -33.4302142646 -0.0000000000 0.0000000000 + O #6 1 1.5435746041 -15.8809904721 27.5066823723 + O #6 2 1.5435746041 -15.8809904721 -27.5066823723 + O #7 1.5435746041 31.7619809443 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.48 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0045109910 + FE#1 y 0.0000000000 + C #2 x 0.0034847497 + C #2 y -0.0000000000 + C #3 x 0.0009368926 + C #3 y -0.0019963218 + C #3 z 0.0034577307 + C #4 x 0.0004684463 + C #4 y 0.0019963218 + O #5 x 0.0003061675 + O #5 y 0.0000000000 + O #6 x -0.0004568434 + O #6 y 0.0012075810 + O #6 z -0.0020915917 + O #7 x -0.0002284217 + O #7 y -0.0012075810 + + + FE#1 -0.0045109910 0.0000000000 0.0000000000 + C #2 0.0034847497 -0.0000000000 0.0000000000 + C #3 1 0.0004684463 -0.0009981609 0.0017288654 + C #3 2 0.0004684463 -0.0009981609 -0.0017288654 + C #4 0.0004684463 0.0019963218 0.0000000000 + O #5 0.0003061675 0.0000000000 0.0000000000 + O #6 1 -0.0002284217 0.0006037905 -0.0010457958 + O #6 2 -0.0002284217 0.0006037905 0.0010457958 + O #7 -0.0002284217 -0.0012075810 0.0000000000 + + + Molecular gradient norm 0.782E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.42036623 -1.06846456 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 86.79/ 51.53 seconds. +--executable xvdint finished with status 0 in 51.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.004510990961934 0.000000000000117 0.000000000000000 + 0.003484749732013 -0.000000000000104 0.000000000000000 + 0.000468446276431 -0.000998160879446 0.001728865357510 + 0.000468446276431 -0.000998160879446 -0.001728865357510 + 0.000468446276546 0.001996321759203 0.000000000000000 + 0.000306167454118 0.000000000000032 0.000000000000000 + -0.000228421684476 0.000603790511273 -0.001045795843142 + -0.000228421684476 0.000603790511273 0.001045795843142 + -0.000228421684515 -0.001207581023291 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .34815E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.357422458695905 0.003484749731998 + [rFeCE] 3.488741335914556 -0.002011318338915 + [aCAxC] 1.605362282455703 -0.001044464852151 + [rFeCE] 3.488741335914556 -0.002011318338915 + [aCAxC] 1.605362282455703 -0.001044464852151 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.488741335914556 -0.002011318338915 + [aCAxC] 1.605362282455703 -0.001044464852151 + [dnC ] -2.094395102393196 -0.000000000000694 + [rFeOA] 5.549229632167035 0.000306167454103 + [aCAxC] 1.605362282455703 -0.001044464852151 + [d0 ] 0.000000000000000 0.000000000000067 + [rFeOE] 5.677192025930615 0.001212397367611 + [aCAxO] 1.593211586715603 0.001142809254130 + [d0 ] 0.000000000000000 0.000000000000067 + [rFeOE] 5.677192025930615 0.001212397367611 + [aCAxO] 1.593211586715603 0.001142809254130 + [d0 ] -0.000000000000000 0.000000000000067 + [rFeOE] 5.677192025930615 0.001212397367611 + [aCAxO] 1.593211586715603 0.001142809254130 + [d0 ] 0.000000000000000 0.000000000000067 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.294952 0.279895 -0.242895 -0.360724 -0.234781 + rFeCE 0.279895 1.532243 -0.029293 -0.316512 -0.490556 + aCAxC -0.242895 -0.029293 0.864805 0.032299 0.081077 + rFeOA -0.360724 -0.316512 0.032299 1.289933 0.321833 + rFeOE -0.234781 -0.490556 0.081077 0.321833 1.432444 + aCAxO 0.187732 0.064659 -0.494324 -0.069209 -0.086632 + + aCAxO + rFeCA 0.187732 + rFeCE 0.064659 + aCAxC -0.494324 + rFeOA -0.069209 + rFeOE -0.086632 + aCAxO 0.638866 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.022574 0.676779 0.213774 0.258902 0.497375 + rFeCE -0.021288 -0.153484 0.650221 -0.262499 -0.412745 + aCAxC 0.625204 0.324091 0.036009 0.403255 -0.562379 + rFeOA 0.033310 0.518161 0.183625 -0.711193 -0.043036 + rFeOE 0.000794 -0.226676 0.704151 0.317303 0.285822 + aCAxO 0.779132 -0.305787 -0.025891 -0.308178 0.427134 + + 6 + rFeCA 0.425851 + rFeCE 0.560302 + aCAxC -0.154607 + rFeOA -0.434781 + rFeOE -0.520013 + aCAxO 0.146151 + The eigenvalues of the Hessian matrix: + 0.24283 0.83279 0.99944 1.11254 1.39484 2.47081 + Gradients along Hessian eigenvectors: + 0.00040 0.00129 -0.00011 0.00081 0.00578 -0.00108 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00378. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0034847497 -0.0016551908 1.7766714438 1.7750162530 + rFeCE -0.0020113183 0.0007616726 1.8461624006 1.8469240732 + aCAxC -0.0010444649 0.0124895397 91.9804833742 91.9929729139 + rFeOA 0.0003061675 -0.0001754248 2.9365258450 2.9363504202 + rFeOE 0.0012123974 -0.0003708563 3.0042406273 3.0038697710 + aCAxO 0.0011428093 -0.0759073811 91.2842997901 91.2083924091 +-------------------------------------------------------------------------- + Minimum force: 0.000306167 / RMS force: 0.001832550 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303502204 0.0391851026 0.0391851026 + Rotational constants (in MHz): + 909.8768447836 1174.7399871477 1174.7399871477 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.70804921 0.00000000 -0.00000000 + C 6 2.64624539 0.00000000 -0.00000000 + C 6 -0.82942696 1.74403474 -3.02075678 + C 6 -0.82942696 -3.48806948 0.00000000 + C 6 -0.82942696 1.74403474 3.02075678 + O 8 4.84084892 0.00000000 -0.00000000 + O 8 -0.82775996 2.83761439 -4.91489230 + O 8 -0.82775996 -5.67522879 0.00000000 + O 8 -0.82775996 2.83761439 4.91489230 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77502 0.00000 + C [ 3] 1.84692 2.60573 0.00000 + C [ 4] 1.84692 2.60573 3.19703 0.00000 + C [ 5] 1.84692 2.60573 3.19703 3.19703 0.00000 + O [ 6] 2.93635 1.16133 3.52285 3.52285 3.52285 + O [ 7] 3.00387 3.52119 1.15740 4.23905 4.23905 + O [ 8] 3.00387 3.52119 4.23905 1.15740 4.23905 + O [ 9] 3.00387 3.52119 4.23905 4.23905 1.15740 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.24469 0.00000 + O [ 8] 4.24469 5.20170 0.00000 + O [ 9] 4.24469 5.20170 5.20170 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303502204 0.0391851026 0.0391851026 + Rotational constants (in MHz): + 909.8768447836 1174.7399871477 1174.7399871477 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.42/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.708049211325634 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.646245390109821 0.000000000000001 -0.000000000000002 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.829426964634544 1.744034738689648 -3.020756777575582 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.829426964634542 -3.488069477379296 0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.840848916069434 0.000000000000001 -0.000000000000002 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.827759955078106 2.837614393510598 -4.914892301849105 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.827759955078103 -5.675228787021200 0.000000000000005 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.2221577817 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.19/ 0.11 SECONDS. + @TWOEL-I, 11908076 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14759697 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7637938 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34305711. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 47.98/ 18.74 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 49.55/ 18.87 seconds. +--executable xvmol finished with status 0 in 18.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.228530859071043 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.226046481096319 0.4039132168D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.226050406507284 0.1864192347D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.226052593003033 0.4198841469D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.226054009218615 0.2793538401D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.226054351296852 0.6853950325D-03 + current occupation vector + 28 13 + 28 13 + 6 -1713.226054423047799 0.2065494440D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.226054455031999 0.2142122637D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.226054461726790 0.1029841840D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.226054464428444 0.6129776022D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.226054466067808 0.6672576649D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.226054466422056 0.4038010982D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.226054466429332 0.5444399476D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.226054466471169 0.1454607022D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.226054466467986 0.6255902326D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.226054466479354 0.7893422232D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.226054466492087 0.3546645194D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.226054466488449 0.1018499490D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.226054466478899 0.2309710932D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.226054466474352 0.1445700137D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.226054466477080 0.1729135677D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.226054466483447 0.1161681269D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.226054466467986 0.4614952953D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.226054466480718 0.2453005532D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.226054466475262 0.1696229290D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.226054466492997 0.1639517633D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.226054466490268 0.1030588459D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.226054466501182 0.4033379852D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.226054466493906 0.2100119190D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.226054466489359 0.1704491215D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.226054466478899 0.1497491908D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.226054466471624 0.3183835862D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.226054466500273 0.9425029646D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.226054466501182 0.1639870462D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.226054466500273 0.3170392837D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.226054466492542 0.4204543380D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.226054466488449 0.3975544338D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.226054466487085 0.2628604001D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.226054466491632 0.1793973858D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.226054466482992 0.1735687150D-09 + current occupation vector + 28 13 + 28 13 + 40 -1713.226054466489359 0.1181557074D-09 + current occupation vector + 28 13 + 28 13 + 41 -1713.226054466495725 0.1431050833D-09 + current occupation vector + 28 13 + 28 13 + 42 -1713.226054466500273 0.1238706915D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000384 + E(SCF)= -1713.226054466495270 0.5429878769D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596976854 -7111.9589390264 A1 A' (1) + 2 2 -31.9275736097 -868.7934465263 A1 A' (1) + 3 3 -27.4136620334 -745.9636679883 A1 A' (1) + 4 4 -27.4038777323 -745.6974236208 E A' (1) + 5 98 -27.4038777323 -745.6974236208 E A'' (2) + 6 5 -20.6703671233 -562.4692848105 A1 A' (1) + 7 99 -20.6656977625 -562.3422250447 A'' (2) + 8 6 -20.6656977625 -562.3422250447 A' (1) + 9 7 -20.6656973730 -562.3422144460 A' (1) + 10 8 -11.3970730339 -310.1301239641 A1 A' (1) + 11 9 -11.3948697880 -310.0701705947 A' (1) + 12 100 -11.3948697880 -310.0701705947 A'' (2) + 13 10 -11.3948695791 -310.0701649102 A' (1) + 14 11 -4.1164977594 -112.0155987955 A1 A' (1) + 15 12 -2.7055476505 -73.6216944260 A1 A' (1) + 16 13 -2.6940583474 -73.3090545918 E A' (1) + 17 101 -2.6940583474 -73.3090545918 E A'' (2) + 18 14 -1.5063856419 -40.9908372493 A1 A' (1) + 19 15 -1.5035237481 -40.9129611614 A1 A' (1) + 20 16 -1.5034938020 -40.9121462860 E A' (1) + 21 102 -1.5034938020 -40.9121462860 E A'' (2) + 22 17 -0.8384495183 -22.8153713053 A1 A' (1) + 23 18 -0.8062362979 -21.9388050144 E A' (1) + 24 103 -0.8062362979 -21.9388050144 E A'' (2) + 25 19 -0.8032880389 -21.8585788081 A1 A' (1) + 26 20 -0.7029191120 -19.1274014546 A1 A' (1) + 27 104 -0.6546140885 -17.8129549404 E A'' (2) + 28 21 -0.6546140885 -17.8129549404 E A' (1) + 29 105 -0.6411332059 -17.4461214761 E A'' (2) + 30 22 -0.6411332059 -17.4461214761 E A' (1) + 31 23 -0.6359647718 -17.3054812333 A1 A' (1) + 32 106 -0.6315997843 -17.1867038854 A2 A'' (2) + 33 24 -0.6299053560 -17.1405961466 E A' (1) + 34 107 -0.6299053560 -17.1405961466 E A'' (2) + 35 108 -0.6162226584 -16.7682710180 E A'' (2) + 36 25 -0.6162226584 -16.7682710180 E A' (1) + 37 26 -0.5996431632 -16.3171200165 A1 A' (1) + 38 109 -0.4911355632 -13.3644781117 E A'' (2) + 39 27 -0.4911355632 -13.3644781117 E A' (1) + 40 110 -0.3326402530 -9.0516014573 E A'' (2) + 41 28 -0.3326402530 -9.0516014573 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244688553 0.6658314027 A1 A' (1) + 43 30 0.0878687545 2.3910303669 A1 A' (1) + 44 31 0.1085327439 2.9533261053 E A' (1) + 45 111 0.1085327439 2.9533261053 E A'' (2) + 46 32 0.1138825691 3.0989022510 E A' (1) + 47 112 0.1138825691 3.0989022510 E A'' (2) + 48 33 0.1323713572 3.6020077518 A1 A' (1) + 49 113 0.1380181698 3.7556653340 A2 A'' (2) + 50 34 0.1548018937 4.2123736816 E A' (1) + 51 114 0.1548018937 4.2123736816 E A'' (2) + 52 115 0.1920978333 5.2272477923 E A'' (2) + 53 35 0.1920978333 5.2272477923 E A' (1) + 54 36 0.2546666421 6.9298316369 A1 A' (1) + 55 37 0.3016224465 8.2075640343 A1 A' (1) + 56 116 0.3647174761 9.9244670745 E A'' (2) + 57 38 0.3647174761 9.9244670746 E A' (1) + 58 117 0.3924316094 10.6786069826 E A'' (2) + 59 39 0.3924316094 10.6786069827 E A' (1) + 60 40 0.3965609381 10.7909717295 A1 A' (1) + 61 41 0.5183445645 14.1048726778 A1 A' (1) + 62 42 0.5366335751 14.6025419561 A1 A' (1) + 63 118 0.5381032516 14.6425338885 E A'' (2) + 64 43 0.5381032516 14.6425338888 E A' (1) + 65 119 0.6502472971 17.6941285050 E A'' (2) + 66 44 0.6502472971 17.6941285054 E A' (1) + 67 45 0.6726567638 18.3039210962 A1 A' (1) + 68 46 0.7206754751 19.6105766604 E A' (1) + 69 120 0.7206754751 19.6105766604 E A'' (2) + 70 121 0.7723021954 21.0154111384 A2 A'' (2) + 71 47 0.7798256783 21.2201355187 A1 A' (1) + 72 48 0.7958103879 21.6551015784 E A' (1) + 73 122 0.7958103879 21.6551015784 E A'' (2) + 74 49 0.8285687746 22.5465025977 A1 A' (1) + 75 50 0.8687295366 23.6393324912 E A' (1) + 76 123 0.8687295366 23.6393324913 E A'' (2) + 77 51 0.9094643773 24.7477838581 A1 A' (1) + 78 124 0.9235467298 25.1309841530 E A'' (2) + 79 52 0.9235467298 25.1309841536 E A' (1) + 80 53 0.9917689771 26.9874058789 A1 A' (1) + 81 54 1.0182100378 27.7069037208 A1 A' (1) + 82 125 1.0196303615 27.7455526921 E A'' (2) + 83 55 1.0196303615 27.7455526922 E A' (1) + 84 56 1.1762785034 32.0081653423 A1 A' (1) + 85 126 1.2289512993 33.4414649844 E A'' (2) + 86 57 1.2289512993 33.4414649846 E A' (1) + 87 58 1.2453739458 33.8883479148 E A' (1) + 88 127 1.2453739458 33.8883479148 E A'' (2) + 89 59 1.2811498405 34.8618595038 E A' (1) + 90 128 1.2811498405 34.8618595039 E A'' (2) + 91 129 1.2884146003 35.0595436676 A2 A'' (2) + 92 60 1.2917706905 35.1508675236 A1 A' (1) + 93 130 1.2993683229 35.3576096114 E A'' (2) + 94 61 1.2993683229 35.3576096115 E A' (1) + 95 131 1.3184740570 35.8775030691 A2 A'' (2) + 96 62 1.3287069702 36.1559547917 A1 A' (1) + 97 63 1.3531233148 36.8203573063 E A' (1) + 98 132 1.3531233148 36.8203573064 E A'' (2) + 99 64 1.4075380227 38.3010567853 E A' (1) + 100 133 1.4075380227 38.3010567853 E A'' (2) + 101 134 1.4345738111 39.0367379900 E A'' (2) + 102 65 1.4345738111 39.0367379900 E A' (1) + 103 135 1.4464105254 39.3588313603 A2 A'' (2) + 104 136 1.4813361622 40.3092062536 E A'' (2) + 105 66 1.4813361622 40.3092062539 E A' (1) + 106 67 1.5451840792 42.0465964035 A1 A' (1) + 107 137 1.5658046762 42.6077113747 E A'' (2) + 108 68 1.5658046763 42.6077113770 E A' (1) + 109 69 1.5748768791 42.8545785637 A1 A' (1) + 110 138 1.6850699428 45.8530842702 E A'' (2) + 111 70 1.6850699428 45.8530842703 E A' (1) + 112 71 1.7065155447 46.4366487661 A1 A' (1) + 113 139 1.7886282672 48.6710495376 E A'' (2) + 114 72 1.7886282672 48.6710495377 E A' (1) + 115 73 1.8028442095 49.0578849950 A1 A' (1) + 116 74 2.1037612826 57.2462548441 A1 A' (1) + 117 140 2.1075249216 57.3486686663 E A'' (2) + 118 75 2.1075249216 57.3486686663 E A' (1) + 119 76 2.1190959807 57.6635331932 A1 A' (1) + 120 77 2.1853216298 59.4656247196 E A' (1) + 121 141 2.1853216298 59.4656247196 E A'' (2) + 122 78 2.3103648795 62.8682245293 A1 A' (1) + 123 142 2.3992769203 65.2876441624 E A'' (2) + 124 79 2.3992769204 65.2876441629 E A' (1) + 125 80 2.8457170320 77.4358972055 A1 A' (1) + 126 143 2.9349235246 79.8633292776 A2 A'' (2) + 127 81 2.9353225343 79.8741868842 E A' (1) + 128 144 2.9353225343 79.8741868842 E A'' (2) + 129 145 2.9381126976 79.9501110875 E A'' (2) + 130 82 2.9381126976 79.9501110875 E A' (1) + 131 146 2.9393910732 79.9848974550 E A'' (2) + 132 83 2.9393910732 79.9848974550 E A' (1) + 133 84 2.9527662553 80.3488546633 A1 A' (1) + 134 85 3.0566100872 83.1745889881 A1 A' (1) + 135 86 3.0644119632 83.3868888259 E A' (1) + 136 147 3.0644119632 83.3868888260 E A'' (2) + 137 148 3.2320142102 87.9475778277 A2 A'' (2) + 138 87 3.2950196354 89.6620426106 E A' (1) + 139 149 3.2950196354 89.6620426106 E A'' (2) + 140 150 3.4788795500 94.6651252366 E A'' (2) + 141 88 3.4788795500 94.6651252366 E A' (1) + 142 89 3.4839944217 94.8043079713 A1 A' (1) + 143 90 3.5601114991 96.8755589480 E A' (1) + 144 151 3.5601114991 96.8755589480 E A'' (2) + 145 91 3.7365841398 101.6776236355 E A' (1) + 146 152 3.7365841398 101.6776236355 E A'' (2) + 147 92 3.8270949678 104.1405484770 A1 A' (1) + 148 153 3.8436851374 104.5919899432 E A'' (2) + 149 93 3.8436851374 104.5919899432 E A' (1) + 150 94 3.8443039099 104.6088275995 A1 A' (1) + 151 154 3.9358737583 107.1005698499 A2 A'' (2) + 152 95 4.1585042887 113.1586545703 E A' (1) + 153 155 4.1585042887 113.1586545705 E A'' (2) + 154 96 4.2843004174 116.5817412593 A1 A' (1) + 155 97 4.4911896198 122.2114826654 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 118.23/ 12.93 seconds. +--executable xvscf finished with status 0 in 12.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11908076 AO integrals were read. + 7477333 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7637938 AO integrals were read. + 5301274 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14759697 AO integrals were read. + 10289356 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5063856 1 70 2.1037613 1 + 2 -1.5035237 1 71 2.1075249 1 + 3 -1.5034938 1 72 2.1190960 1 + 4 -0.8384495 1 73 2.1853216 1 + 5 -0.8062363 1 74 2.3103649 1 + 6 -0.8032880 1 75 2.3992769 1 + 7 -0.7029191 1 76 2.8457170 1 + 8 -0.6546141 1 77 2.9353225 1 + 9 -0.6411332 1 78 2.9381127 1 + 10 -0.6359648 1 79 2.9393911 1 + 11 -0.6299054 1 80 2.9527663 1 + 12 -0.6162227 1 81 3.0566101 1 + 13 -0.5996432 1 82 3.0644120 1 + 14 -0.4911356 1 83 3.2950196 1 + 15 -0.3326403 1 84 3.4788795 1 + 16 -1.5034938 2 85 3.4839944 1 + 17 -0.8062363 2 86 3.5601115 1 + 18 -0.6546141 2 87 3.7365841 1 + 19 -0.6411332 2 88 3.8270950 1 + 20 -0.6315998 2 89 3.8436851 1 + 21 -0.6299054 2 90 3.8443039 1 + 22 -0.6162227 2 91 4.1585043 1 + 23 -0.4911356 2 92 4.2843004 1 + 24 -0.3326403 2 93 4.4911896 1 + 25 0.0244689 1 94 0.1085327 2 + 26 0.0878688 1 95 0.1138826 2 + 27 0.1085327 1 96 0.1380182 2 + 28 0.1138826 1 97 0.1548019 2 + 29 0.1323714 1 98 0.1920978 2 + 30 0.1548019 1 99 0.3647175 2 + 31 0.1920978 1 100 0.3924316 2 + 32 0.2546666 1 101 0.5381033 2 + 33 0.3016224 1 102 0.6502473 2 + 34 0.3647175 1 103 0.7206755 2 + 35 0.3924316 1 104 0.7723022 2 + 36 0.3965609 1 105 0.7958104 2 + 37 0.5183446 1 106 0.8687295 2 + 38 0.5366336 1 107 0.9235467 2 + 39 0.5381033 1 108 1.0196304 2 + 40 0.6502473 1 109 1.2289513 2 + 41 0.6726568 1 110 1.2453739 2 + 42 0.7206755 1 111 1.2811498 2 + 43 0.7798257 1 112 1.2884146 2 + 44 0.7958104 1 113 1.2993683 2 + 45 0.8285688 1 114 1.3184741 2 + 46 0.8687295 1 115 1.3531233 2 + 47 0.9094644 1 116 1.4075380 2 + 48 0.9235467 1 117 1.4345738 2 + 49 0.9917690 1 118 1.4464105 2 + 50 1.0182100 1 119 1.4813362 2 + 51 1.0196304 1 120 1.5658047 2 + 52 1.1762785 1 121 1.6850699 2 + 53 1.2289513 1 122 1.7886283 2 + 54 1.2453739 1 123 2.1075249 2 + 55 1.2811498 1 124 2.1853216 2 + 56 1.2917707 1 125 2.3992769 2 + 57 1.2993683 1 126 2.9349235 2 + 58 1.3287070 1 127 2.9353225 2 + 59 1.3531233 1 128 2.9381127 2 + 60 1.4075380 1 129 2.9393911 2 + 61 1.4345738 1 130 3.0644120 2 + 62 1.4813362 1 131 3.2320142 2 + 63 1.5451841 1 132 3.2950196 2 + 64 1.5658047 1 133 3.4788795 2 + 65 1.5748769 1 134 3.5601115 2 + 66 1.6850699 1 135 3.7365841 2 + 67 1.7065155 1 136 3.8436851 2 + 68 1.7886283 1 137 3.9358738 2 + 69 1.8028442 1 138 4.1585043 2 +------------------------------------------------------------------------ + -1.5063856418753589 -1.5035237481293116 -1.5034938020088413 -0.83844951834593895 -0.80623629794724616 -0.80328803893504996 -0.70291911195539403 -0.65461408847102298 -0.64113320589582989 -0.63596477176264665 -0.62990535595605079 -0.61622265841896062 -0.59964316318148159 -0.49113556320404750 -0.33264025295003014 -1.5034938020087532 -0.80623629794720142 -0.65461408847105018 -0.64113320589591138 -0.63159978428169450 -0.62990535595602237 -0.61622265841896284 -0.49113556320416357 -0.33264025295007232 2.4468855293382219E-002 8.7868754475668512E-002 0.10853274388422125 0.11388256912391741 0.13237135719513130 0.15480189373872710 0.19209783330174893 0.25466664208165884 0.30162244652117770 0.36471747608999916 0.39243160943779459 0.39656093814998195 0.51834456449628141 0.53663357505244225 0.53810325162697514 0.65024729707169326 0.67265676379561390 0.72067547511679397 0.77982567834790317 0.79581038788219294 0.82856877455433664 0.86872953659676699 0.90946437725537776 0.92354672984448294 0.99176897705474110 1.0182100378168129 1.0196303614667455 1.1762785034409293 1.2289512992802245 1.2453739457712445 1.2811498405422486 1.2917706904807766 1.2993683228721493 1.3287069701758327 1.3531233147931958 1.4075380226826253 1.4345738111208013 1.4813361621989305 1.5451840792297653 1.5658046763263254 1.5748768790536614 1.6850699428345968 1.7065155447460394 1.7886282671582299 1.8028442094945438 2.1037612826439904 2.1075249215858221 2.1190959807344618 2.1853216297552458 2.3103648794747018 2.3992769203694158 2.8457170319946887 2.9353225343249423 2.9381126976251331 2.9393910731865809 2.9527662552912854 3.0566100872350646 3.0644119631901647 3.2950196354457555 3.4788795499688776 3.4839944216635024 3.5601114990719429 3.7365841398385684 3.8270949677981756 3.8436851374198095 3.8443039099389846 4.1585042886991959 4.2843004174222052 4.4911896197612151 0.10853274388438132 0.11388256912401240 0.13801816977978443 0.15480189373875353 0.19209783330166580 0.36471747608903154 0.39243160943627275 0.53810325161576023 0.65024729705566420 0.72067547511823837 0.77230219535250966 0.79581038788393266 0.86872953660024554 0.92354672982160735 1.0196303614647868 1.2289512992728120 1.2453739457719359 1.2811498405429875 1.2884146003261128 1.2993683228696817 1.3184740570407421 1.3531233147972321 1.4075380226828522 1.4345738111206685 1.4464105253959625 1.4813361621886210 1.5658046762391480 1.6850699428318721 1.7886282671544591 2.1075249215846772 2.1853216297559590 2.3992769203493167 2.9349235245998244 2.9353225343249543 2.9381126976251029 2.9393910731863260 3.0644119631944324 3.2320142101898459 3.2950196354457986 3.4788795499682514 3.5601114990730665 3.7365841398389743 3.8436851374194667 3.9358737582550782 4.1585042887057329 + @CHECKOUT-I, Total execution time (CPU/WALL): 165.49/ 22.20 seconds. +--executable xvtran finished with status 0 in 22.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774721 + PPPH 8991601 + PPHH 1877852 + PHPH 988384 + PHHH 412531 + HHHH 22874 + + TOTAL 23067963 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.226054466495 a.u. + E2(AA) = -0.273204591633 a.u. + E2(AB) = -1.214185343520 a.u. + E2(TOT) = -1.760594526787 a.u. + Total MP2 energy = -1714.986648993282 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07885 [ 24 24 97 97]-0.07885 [ 24 15 97 30]-0.05545 +[ 15 24 30 97]-0.05545 [ 23 15 94 30] 0.04452 [ 15 23 30 94] 0.04452 +[ 24 14 97 27] 0.04452 [ 14 24 27 97] 0.04452 [ 24 24 97 95]-0.04337 +[ 24 24 95 97]-0.04337 [ 15 15 30 28]-0.04337 [ 15 15 28 30]-0.04337 +[ 24 23 97 94] 0.04116 [ 23 24 94 97] 0.04116 [ 15 14 30 27] 0.04116 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6860974182. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.71/ 3.13 seconds. +--executable xintprc finished with status 0 in 3.17 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.760594526787 a.u. + The total correlation energy is -1.417341356730 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10205116E+00. + Largest element of DIIS residual : 0.10205116E+00. + The total correlation energy is -1.724436151924 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.88846409E-01. + Largest element of DIIS residual : 0.19722343E-01. + The total correlation energy is -1.599346303007 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38360436E-01. + Largest element of DIIS residual : 0.18402329E-01. + The total correlation energy is -1.603652614072 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10586397E-01. + Largest element of DIIS residual : 0.73876411E-02. + The total correlation energy is -1.622731688600 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.37818413E-02. + Largest element of DIIS residual : 0.35163544E-02. + The total correlation energy is -1.623889426163 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35900311E-02. + Largest element of DIIS residual : 0.25525417E-02. + The total correlation energy is -1.624907577043 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13139637E-02. + Largest element of DIIS residual : 0.85905429E-03. + The total correlation energy is -1.626793547247 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79336764E-03. + Largest element of DIIS residual : -0.41042974E-03. + The total correlation energy is -1.626284080552 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.26585754E-03. + Largest element of DIIS residual : -0.16801098E-03. + The total correlation energy is -1.626211471557 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19224058E-03. + Largest element of DIIS residual : 0.11595332E-03. + The total correlation energy is -1.626387093026 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.85591528E-04. + Largest element of DIIS residual : 0.81435539E-04. + The total correlation energy is -1.626281165474 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52458037E-04. + Largest element of DIIS residual : 0.33339783E-04. + The total correlation energy is -1.626329196178 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28854650E-04. + Largest element of DIIS residual : -0.22846724E-04. + The total correlation energy is -1.626345529544 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13340566E-04. + Largest element of DIIS residual : 0.12267830E-04. + The total correlation energy is -1.626332422696 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13984984E-04. + Largest element of DIIS residual : -0.75208517E-05. + The total correlation energy is -1.626333114535 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.88060350E-05. + Largest element of DIIS residual : 0.44914515E-05. + The total correlation energy is -1.626338748524 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.46189755E-05. + Largest element of DIIS residual : 0.35040681E-05. + The total correlation energy is -1.626332021913 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24624893E-05. + Largest element of DIIS residual : -0.21659128E-05. + The total correlation energy is -1.626334836630 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19605194E-05. + Largest element of DIIS residual : -0.18013835E-05. + The total correlation energy is -1.626334109507 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10483273E-05. + Largest element of DIIS residual : -0.99105608E-06. + The total correlation energy is -1.626333245591 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.99516020E-06. + Largest element of DIIS residual : -0.63189315E-06. + The total correlation energy is -1.626333002462 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.40984783E-06. + Largest element of DIIS residual : -0.34577052E-06. + The total correlation energy is -1.626333201415 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.22933075E-06. + Largest element of DIIS residual : -0.14534218E-06. + The total correlation energy is -1.626332743622 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10298190E-06. + Largest element of DIIS residual : 0.17094488E-06. + The total correlation energy is -1.626332951048 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.18725725E-06. + Largest element of DIIS residual : -0.83847787E-07. + The total correlation energy is -1.626332842858 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54372367E-07. + Largest element of DIIS residual : 0.67753751E-07. + The total correlation energy is -1.626332808692 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.74479960E-07. + Largest element of DIIS residual : -0.35601919E-07. + The total correlation energy is -1.626332817129 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31925426E-07. + Largest element of DIIS residual : 0.31849725E-07. + The total correlation energy is -1.626332843847 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.21766557E-07. + Largest element of DIIS residual : 0.19880714E-07. + The total correlation energy is -1.626332824019 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.16867498E-07. + Largest element of DIIS residual : 0.20934640E-07. + The total correlation energy is -1.626332845580 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.83484007E-08. + Largest element of DIIS residual : 0.75704847E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.626332841001 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11572 [ 14 27 ] 0.11572 [ 13 33 ] 0.07975 +[ 13 25 ] 0.06957 [ 13 32 ]-0.06824 [ 14 28 ]-0.05974 +[ 23 95 ]-0.05974 [ 10 32 ] 0.05171 [ 18 94 ]-0.05089 +[ 8 27 ]-0.05089 [ 20 96 ] 0.05033 [ 13 36 ] 0.04575 +[ 10 33 ]-0.04289 [ 13 29 ] 0.04257 [ 8 28 ] 0.04197 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3070244450. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05892 [ 24 24 97 97]-0.05892 [ 23 23 94 94]-0.03661 +[ 14 14 27 27]-0.03661 [ 24 24 97 95]-0.03074 [ 24 24 95 97]-0.03074 +[ 15 15 30 28]-0.03074 [ 15 15 28 30]-0.03074 [ 23 15 94 30] 0.03040 +[ 15 23 30 94] 0.03040 [ 24 14 97 27] 0.03040 [ 14 24 27 97] 0.03040 +[ 24 15 97 30]-0.02877 [ 15 24 30 97]-0.02877 [ 20 20 96 96]-0.02852 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805077986. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.760594526787 -1714.986648993282 DIIS + 1 -1.417341356730 -1714.643395823225 DIIS + 2 -1.724436151924 -1714.950490618419 DIIS + 3 -1.599346303007 -1714.825400769503 DIIS + 4 -1.603652614072 -1714.829707080567 DIIS + 5 -1.622731688600 -1714.848786155095 DIIS + 6 -1.623889426163 -1714.849943892658 DIIS + 7 -1.624907577043 -1714.850962043538 DIIS + 8 -1.626793547247 -1714.852848013742 DIIS + 9 -1.626284080552 -1714.852338547047 DIIS + 10 -1.626211471557 -1714.852265938053 DIIS + 11 -1.626387093026 -1714.852441559521 DIIS + 12 -1.626281165474 -1714.852335631969 DIIS + 13 -1.626329196178 -1714.852383662673 DIIS + 14 -1.626345529544 -1714.852399996039 DIIS + 15 -1.626332422696 -1714.852386889191 DIIS + 16 -1.626333114535 -1714.852387581030 DIIS + 17 -1.626338748524 -1714.852393215019 DIIS + 18 -1.626332021913 -1714.852386488408 DIIS + 19 -1.626334836630 -1714.852389303125 DIIS + 20 -1.626334109507 -1714.852388576003 DIIS + 21 -1.626333245591 -1714.852387712086 DIIS + 22 -1.626333002462 -1714.852387468957 DIIS + 23 -1.626333201415 -1714.852387667910 DIIS + 24 -1.626332743622 -1714.852387210118 DIIS + 25 -1.626332951048 -1714.852387417543 DIIS + 26 -1.626332842858 -1714.852387309353 DIIS + 27 -1.626332808692 -1714.852387275188 DIIS + 28 -1.626332817129 -1714.852387283624 DIIS + 29 -1.626332843847 -1714.852387310342 DIIS + 30 -1.626332824019 -1714.852387290514 DIIS + 31 -1.626332841001 -1714.852387307496 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852387307496 + E(CCSD + T(CCSD)) = -1714.982666605174 + E(CCSD(T)) = -1714.949056777067 + @CHECKOUT-I, Total execution time (CPU/WALL): 28744.70/ 919.47 seconds. +--executable xvcc finished with status 0 in 919.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.65444733E-01. + Largest element of DIIS residual : -0.65444733E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.60407271E-01. + Largest element of DIIS residual : -0.73658653E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.73932031E-02. + Largest element of DIIS residual : 0.23932186E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16935014E-02. + Largest element of DIIS residual : -0.17843933E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.70455076E-03. + Largest element of DIIS residual : 0.57524884E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45934576E-03. + Largest element of DIIS residual : -0.43017440E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20112300E-03. + Largest element of DIIS residual : -0.14752699E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.83311645E-04. + Largest element of DIIS residual : 0.82772394E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51399125E-04. + Largest element of DIIS residual : -0.51177288E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27849641E-04. + Largest element of DIIS residual : 0.27702955E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19937976E-04. + Largest element of DIIS residual : -0.14153969E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.71388714E-05. + Largest element of DIIS residual : -0.45104918E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.60936553E-05. + Largest element of DIIS residual : -0.46744816E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31511336E-05. + Largest element of DIIS residual : -0.39286501E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.17932754E-05. + Largest element of DIIS residual : -0.13683106E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14555139E-05. + Largest element of DIIS residual : -0.93652395E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55800368E-06. + Largest element of DIIS residual : 0.38515607E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33552001E-06. + Largest element of DIIS residual : -0.31164023E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21405558E-06. + Largest element of DIIS residual : -0.15567836E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19131397E-06. + Largest element of DIIS residual : 0.16214006E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.55223678E-07. + Largest element of DIIS residual : -0.49235813E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32200887E-07. + Largest element of DIIS residual : 0.18907958E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.17768035E-07. + Largest element of DIIS residual : -0.14986685E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.95777738E-08. + Largest element of DIIS residual : -0.93641170E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2096.94/ 73.01 seconds. +--executable xlambda finished with status 0 in 73.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.226054466495270 0.0000000000D+00 + + + calling reload -8874439393694 -8874439393849 -8874439363205 -8874439339180 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000384 + E(SCF)= -1713.226054466495270 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596976854 -7111.9589390264 A1 A' (1) + 2 2 -31.9275736097 -868.7934465263 A1 A' (1) + 3 3 -27.4136620334 -745.9636679883 A1 A' (1) + 4 4 -27.4038777323 -745.6974236208 E A' (1) + 5 98 -27.4038777323 -745.6974236208 E A'' (2) + 6 5 -20.6703671233 -562.4692848105 A1 A' (1) + 7 99 -20.6656977625 -562.3422250447 A'' (2) + 8 6 -20.6656977625 -562.3422250447 A' (1) + 9 7 -20.6656973730 -562.3422144460 A' (1) + 10 8 -11.3970730339 -310.1301239641 A1 A' (1) + 11 9 -11.3948697880 -310.0701705947 A' (1) + 12 100 -11.3948697880 -310.0701705947 A'' (2) + 13 10 -11.3948695791 -310.0701649102 A' (1) + 14 11 -4.1164977594 -112.0155987955 A1 A' (1) + 15 12 -2.7055476505 -73.6216944260 A1 A' (1) + 16 13 -2.6940583474 -73.3090545918 E A' (1) + 17 101 -2.6940583474 -73.3090545918 E A'' (2) + 18 14 -1.5063856419 -40.9908372493 A1 A' (1) + 19 15 -1.5035237481 -40.9129611614 A1 A' (1) + 20 16 -1.5034938020 -40.9121462860 E A' (1) + 21 102 -1.5034938020 -40.9121462860 E A'' (2) + 22 17 -0.8384495183 -22.8153713053 A1 A' (1) + 23 18 -0.8062362979 -21.9388050144 E A' (1) + 24 103 -0.8062362979 -21.9388050144 E A'' (2) + 25 19 -0.8032880389 -21.8585788081 A1 A' (1) + 26 20 -0.7029191120 -19.1274014546 A1 A' (1) + 27 104 -0.6546140885 -17.8129549404 E A'' (2) + 28 21 -0.6546140885 -17.8129549404 E A' (1) + 29 105 -0.6411332059 -17.4461214761 E A'' (2) + 30 22 -0.6411332059 -17.4461214761 E A' (1) + 31 23 -0.6359647718 -17.3054812333 A1 A' (1) + 32 106 -0.6315997843 -17.1867038854 A2 A'' (2) + 33 24 -0.6299053560 -17.1405961466 E A' (1) + 34 107 -0.6299053560 -17.1405961466 E A'' (2) + 35 108 -0.6162226584 -16.7682710180 E A'' (2) + 36 25 -0.6162226584 -16.7682710180 E A' (1) + 37 26 -0.5996431632 -16.3171200165 A1 A' (1) + 38 109 -0.4911355632 -13.3644781117 E A'' (2) + 39 27 -0.4911355632 -13.3644781117 E A' (1) + 40 110 -0.3326402530 -9.0516014573 E A'' (2) + 41 28 -0.3326402530 -9.0516014573 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244688553 0.6658314027 A1 A' (1) + 43 30 0.0878687545 2.3910303669 A1 A' (1) + 44 31 0.1085327439 2.9533261053 E A' (1) + 45 111 0.1085327439 2.9533261053 E A'' (2) + 46 32 0.1138825691 3.0989022510 E A' (1) + 47 112 0.1138825691 3.0989022510 E A'' (2) + 48 33 0.1323713572 3.6020077518 A1 A' (1) + 49 113 0.1380181698 3.7556653340 A2 A'' (2) + 50 34 0.1548018937 4.2123736816 E A' (1) + 51 114 0.1548018937 4.2123736816 E A'' (2) + 52 115 0.1920978333 5.2272477923 E A'' (2) + 53 35 0.1920978333 5.2272477923 E A' (1) + 54 36 0.2546666421 6.9298316369 A1 A' (1) + 55 37 0.3016224465 8.2075640343 A1 A' (1) + 56 116 0.3647174761 9.9244670745 E A'' (2) + 57 38 0.3647174761 9.9244670746 E A' (1) + 58 117 0.3924316094 10.6786069826 E A'' (2) + 59 39 0.3924316094 10.6786069827 E A' (1) + 60 40 0.3965609381 10.7909717295 A1 A' (1) + 61 41 0.5183445645 14.1048726778 A1 A' (1) + 62 42 0.5366335751 14.6025419561 A1 A' (1) + 63 118 0.5381032516 14.6425338885 E A'' (2) + 64 43 0.5381032516 14.6425338888 E A' (1) + 65 119 0.6502472971 17.6941285050 E A'' (2) + 66 44 0.6502472971 17.6941285054 E A' (1) + 67 45 0.6726567638 18.3039210962 A1 A' (1) + 68 46 0.7206754751 19.6105766604 E A' (1) + 69 120 0.7206754751 19.6105766604 E A'' (2) + 70 121 0.7723021954 21.0154111384 A2 A'' (2) + 71 47 0.7798256783 21.2201355187 A1 A' (1) + 72 48 0.7958103879 21.6551015784 E A' (1) + 73 122 0.7958103879 21.6551015784 E A'' (2) + 74 49 0.8285687746 22.5465025977 A1 A' (1) + 75 50 0.8687295366 23.6393324912 E A' (1) + 76 123 0.8687295366 23.6393324913 E A'' (2) + 77 51 0.9094643773 24.7477838581 A1 A' (1) + 78 124 0.9235467298 25.1309841530 E A'' (2) + 79 52 0.9235467298 25.1309841536 E A' (1) + 80 53 0.9917689771 26.9874058789 A1 A' (1) + 81 54 1.0182100378 27.7069037208 A1 A' (1) + 82 125 1.0196303615 27.7455526921 E A'' (2) + 83 55 1.0196303615 27.7455526922 E A' (1) + 84 56 1.1762785034 32.0081653423 A1 A' (1) + 85 126 1.2289512993 33.4414649844 E A'' (2) + 86 57 1.2289512993 33.4414649846 E A' (1) + 87 58 1.2453739458 33.8883479148 E A' (1) + 88 127 1.2453739458 33.8883479148 E A'' (2) + 89 59 1.2811498405 34.8618595038 E A' (1) + 90 128 1.2811498405 34.8618595039 E A'' (2) + 91 129 1.2884146003 35.0595436676 A2 A'' (2) + 92 60 1.2917706905 35.1508675236 A1 A' (1) + 93 130 1.2993683229 35.3576096114 E A'' (2) + 94 61 1.2993683229 35.3576096115 E A' (1) + 95 131 1.3184740570 35.8775030691 A2 A'' (2) + 96 62 1.3287069702 36.1559547917 A1 A' (1) + 97 63 1.3531233148 36.8203573063 E A' (1) + 98 132 1.3531233148 36.8203573064 E A'' (2) + 99 64 1.4075380227 38.3010567853 E A' (1) + 100 133 1.4075380227 38.3010567853 E A'' (2) + 101 134 1.4345738111 39.0367379900 E A'' (2) + 102 65 1.4345738111 39.0367379900 E A' (1) + 103 135 1.4464105254 39.3588313603 A2 A'' (2) + 104 136 1.4813361622 40.3092062536 E A'' (2) + 105 66 1.4813361622 40.3092062539 E A' (1) + 106 67 1.5451840792 42.0465964035 A1 A' (1) + 107 137 1.5658046762 42.6077113747 E A'' (2) + 108 68 1.5658046763 42.6077113770 E A' (1) + 109 69 1.5748768791 42.8545785637 A1 A' (1) + 110 138 1.6850699428 45.8530842702 E A'' (2) + 111 70 1.6850699428 45.8530842703 E A' (1) + 112 71 1.7065155447 46.4366487661 A1 A' (1) + 113 139 1.7886282672 48.6710495376 E A'' (2) + 114 72 1.7886282672 48.6710495377 E A' (1) + 115 73 1.8028442095 49.0578849950 A1 A' (1) + 116 74 2.1037612826 57.2462548441 A1 A' (1) + 117 140 2.1075249216 57.3486686663 E A'' (2) + 118 75 2.1075249216 57.3486686663 E A' (1) + 119 76 2.1190959807 57.6635331932 A1 A' (1) + 120 77 2.1853216298 59.4656247196 E A' (1) + 121 141 2.1853216298 59.4656247196 E A'' (2) + 122 78 2.3103648795 62.8682245293 A1 A' (1) + 123 142 2.3992769203 65.2876441624 E A'' (2) + 124 79 2.3992769204 65.2876441629 E A' (1) + 125 80 2.8457170320 77.4358972055 A1 A' (1) + 126 143 2.9349235246 79.8633292776 A2 A'' (2) + 127 81 2.9353225343 79.8741868842 E A' (1) + 128 144 2.9353225343 79.8741868842 E A'' (2) + 129 145 2.9381126976 79.9501110875 E A'' (2) + 130 82 2.9381126976 79.9501110875 E A' (1) + 131 146 2.9393910732 79.9848974550 E A'' (2) + 132 83 2.9393910732 79.9848974550 E A' (1) + 133 84 2.9527662553 80.3488546633 A1 A' (1) + 134 85 3.0566100872 83.1745889881 A1 A' (1) + 135 86 3.0644119632 83.3868888259 E A' (1) + 136 147 3.0644119632 83.3868888260 E A'' (2) + 137 148 3.2320142102 87.9475778277 A2 A'' (2) + 138 87 3.2950196354 89.6620426106 E A' (1) + 139 149 3.2950196354 89.6620426106 E A'' (2) + 140 150 3.4788795500 94.6651252366 E A'' (2) + 141 88 3.4788795500 94.6651252366 E A' (1) + 142 89 3.4839944217 94.8043079713 A1 A' (1) + 143 90 3.5601114991 96.8755589480 E A' (1) + 144 151 3.5601114991 96.8755589480 E A'' (2) + 145 91 3.7365841398 101.6776236355 E A' (1) + 146 152 3.7365841398 101.6776236355 E A'' (2) + 147 92 3.8270949678 104.1405484770 A1 A' (1) + 148 153 3.8436851374 104.5919899432 E A'' (2) + 149 93 3.8436851374 104.5919899432 E A' (1) + 150 94 3.8443039099 104.6088275995 A1 A' (1) + 151 154 3.9358737583 107.1005698499 A2 A'' (2) + 152 95 4.1585042887 113.1586545703 E A' (1) + 153 155 4.1585042887 113.1586545705 E A'' (2) + 154 96 4.2843004174 116.5817412593 A1 A' (1) + 155 97 4.4911896198 122.2114826654 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.94/ 0.71 seconds. +--executable xvscf finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11908076 AO integrals were read. + 12748779 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7637938 AO integrals were read. + 8129059 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14759697 AO integrals were read. + 15821657 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3596977 1 79 1.4813362 1 + 2 -31.9275736 1 80 1.5451841 1 + 3 -27.4136620 1 81 1.5658047 1 + 4 -27.4038777 1 82 1.5748769 1 + 5 -20.6703671 1 83 1.6850699 1 + 6 -20.6656978 1 84 1.7065155 1 + 7 -20.6656974 1 85 1.7886283 1 + 8 -11.3970730 1 86 1.8028442 1 + 9 -11.3948698 1 87 2.1037613 1 + 10 -11.3948696 1 88 2.1075249 1 + 11 -4.1164978 1 89 2.1190960 1 + 12 -2.7055477 1 90 2.1853216 1 + 13 -2.6940583 1 91 2.3103649 1 + 14 -1.5063856 1 92 2.3992769 1 + 15 -1.5035237 1 93 2.8457170 1 + 16 -1.5034938 1 94 2.9353225 1 + 17 -0.8384495 1 95 2.9381127 1 + 18 -0.8062363 1 96 2.9393911 1 + 19 -0.8032880 1 97 2.9527663 1 + 20 -0.7029191 1 98 3.0566101 1 + 21 -0.6546141 1 99 3.0644120 1 + 22 -0.6411332 1 100 3.2950196 1 + 23 -0.6359648 1 101 3.4788795 1 + 24 -0.6299054 1 102 3.4839944 1 + 25 -0.6162227 1 103 3.5601115 1 + 26 -0.5996432 1 104 3.7365841 1 + 27 -0.4911356 1 105 3.8270950 1 + 28 -0.3326403 1 106 3.8436851 1 + 29 -27.4038777 2 107 3.8443039 1 + 30 -20.6656978 2 108 4.1585043 1 + 31 -11.3948698 2 109 4.2843004 1 + 32 -2.6940583 2 110 4.4911896 1 + 33 -1.5034938 2 111 0.1085327 2 + 34 -0.8062363 2 112 0.1138826 2 + 35 -0.6546141 2 113 0.1380182 2 + 36 -0.6411332 2 114 0.1548019 2 + 37 -0.6315998 2 115 0.1920978 2 + 38 -0.6299054 2 116 0.3647175 2 + 39 -0.6162227 2 117 0.3924316 2 + 40 -0.4911356 2 118 0.5381033 2 + 41 -0.3326403 2 119 0.6502473 2 + 42 0.0244689 1 120 0.7206755 2 + 43 0.0878688 1 121 0.7723022 2 + 44 0.1085327 1 122 0.7958104 2 + 45 0.1138826 1 123 0.8687295 2 + 46 0.1323714 1 124 0.9235467 2 + 47 0.1548019 1 125 1.0196304 2 + 48 0.1920978 1 126 1.2289513 2 + 49 0.2546666 1 127 1.2453739 2 + 50 0.3016224 1 128 1.2811498 2 + 51 0.3647175 1 129 1.2884146 2 + 52 0.3924316 1 130 1.2993683 2 + 53 0.3965609 1 131 1.3184741 2 + 54 0.5183446 1 132 1.3531233 2 + 55 0.5366336 1 133 1.4075380 2 + 56 0.5381033 1 134 1.4345738 2 + 57 0.6502473 1 135 1.4464105 2 + 58 0.6726568 1 136 1.4813362 2 + 59 0.7206755 1 137 1.5658047 2 + 60 0.7798257 1 138 1.6850699 2 + 61 0.7958104 1 139 1.7886283 2 + 62 0.8285688 1 140 2.1075249 2 + 63 0.8687295 1 141 2.1853216 2 + 64 0.9094644 1 142 2.3992769 2 + 65 0.9235467 1 143 2.9349235 2 + 66 0.9917690 1 144 2.9353225 2 + 67 1.0182100 1 145 2.9381127 2 + 68 1.0196304 1 146 2.9393911 2 + 69 1.1762785 1 147 3.0644120 2 + 70 1.2289513 1 148 3.2320142 2 + 71 1.2453739 1 149 3.2950196 2 + 72 1.2811498 1 150 3.4788795 2 + 73 1.2917707 1 151 3.5601115 2 + 74 1.2993683 1 152 3.7365841 2 + 75 1.3287070 1 153 3.8436851 2 + 76 1.3531233 1 154 3.9358738 2 + 77 1.4075380 1 155 4.1585043 2 + 78 1.4345738 1 +------------------------------------------------------------------------ + -261.35969768543254 -31.927573609737781 -27.413662033377729 -27.403877732317362 -20.670367123286187 -20.665697762528662 -20.665697373032899 -11.397073033931928 -11.394869788014796 -11.394869579109953 -4.1164977593704855 -2.7055476505456406 -2.6940583473527435 -1.5063856418753589 -1.5035237481293116 -1.5034938020088413 -0.83844951834593895 -0.80623629794724616 -0.80328803893504996 -0.70291911195539403 -0.65461408847102298 -0.64113320589582989 -0.63596477176264665 -0.62990535595605079 -0.61622265841896062 -0.59964316318148159 -0.49113556320404750 -0.33264025295003014 -27.403877732317198 -20.665697762528801 -11.394869788014546 -2.6940583473526809 -1.5034938020087532 -0.80623629794720142 -0.65461408847105018 -0.64113320589591138 -0.63159978428169450 -0.62990535595602237 -0.61622265841896284 -0.49113556320416357 -0.33264025295007232 2.4468855293382219E-002 8.7868754475668512E-002 0.10853274388422125 0.11388256912391741 0.13237135719513130 0.15480189373872710 0.19209783330174893 0.25466664208165884 0.30162244652117770 0.36471747608999916 0.39243160943779459 0.39656093814998195 0.51834456449628141 0.53663357505244225 0.53810325162697514 0.65024729707169326 0.67265676379561390 0.72067547511679397 0.77982567834790317 0.79581038788219294 0.82856877455433664 0.86872953659676699 0.90946437725537776 0.92354672984448294 0.99176897705474110 1.0182100378168129 1.0196303614667455 1.1762785034409293 1.2289512992802245 1.2453739457712445 1.2811498405422486 1.2917706904807766 1.2993683228721493 1.3287069701758327 1.3531233147931958 1.4075380226826253 1.4345738111208013 1.4813361621989305 1.5451840792297653 1.5658046763263254 1.5748768790536614 1.6850699428345968 1.7065155447460394 1.7886282671582299 1.8028442094945438 2.1037612826439904 2.1075249215858221 2.1190959807344618 2.1853216297552458 2.3103648794747018 2.3992769203694158 2.8457170319946887 2.9353225343249423 2.9381126976251331 2.9393910731865809 2.9527662552912854 3.0566100872350646 3.0644119631901647 3.2950196354457555 3.4788795499688776 3.4839944216635024 3.5601114990719429 3.7365841398385684 3.8270949677981756 3.8436851374198095 3.8443039099389846 4.1585042886991959 4.2843004174222052 4.4911896197612151 0.10853274388438132 0.11388256912401240 0.13801816977978443 0.15480189373875353 0.19209783330166580 0.36471747608903154 0.39243160943627275 0.53810325161576023 0.65024729705566420 0.72067547511823837 0.77230219535250966 0.79581038788393266 0.86872953660024554 0.92354672982160735 1.0196303614647868 1.2289512992728120 1.2453739457719359 1.2811498405429875 1.2884146003261128 1.2993683228696817 1.3184740570407421 1.3531233147972321 1.4075380226828522 1.4345738111206685 1.4464105253959625 1.4813361621886210 1.5658046762391480 1.6850699428318721 1.7886282671544591 2.1075249215846772 2.1853216297559590 2.3992769203493167 2.9349235245998244 2.9353225343249543 2.9381126976251029 2.9393910731863260 3.0644119631944324 3.2320142101898459 3.2950196354457986 3.4788795499682514 3.5601114990730665 3.7365841398389743 3.8436851374194667 3.9358737582550782 4.1585042887057329 + @CHECKOUT-I, Total execution time (CPU/WALL): 197.93/ 25.92 seconds. +--executable xvtran finished with status 0 in 25.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774721 + PPPH 15378097 + PPHH 5490534 + PHPH 2841875 + PHHH 2026701 + HHHH 187567 + + TOTAL 36699495 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.04/ 4.26 seconds. +--executable xintprc finished with status 0 in 4.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.48/ 2.48 seconds. +--executable xfillfc finished with status 0 in 2.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98339 1.96550 1.96549 1.96549 + 1.96413 1.95342 1.94247 1.94247 1.94187 1.94187 1.93984 1.93858 + 1.93858 1.93436 1.93318 1.93318 1.91663 1.90725 1.90725 1.87578 + 1.87578 0.12270 0.12270 0.10247 0.10247 0.08665 0.07807 0.07030 + 0.06770 0.06770 0.02771 0.02616 0.02616 0.02405 0.02350 0.02350 + 0.02130 0.01709 0.01709 0.01239 0.01211 0.01211 0.01170 0.01153 + 0.00932 0.00932 0.00931 0.00873 0.00873 0.00831 0.00801 0.00801 + 0.00791 0.00791 0.00789 0.00770 0.00770 0.00697 0.00686 0.00659 + 0.00659 0.00588 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00443 0.00442 0.00442 0.00431 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00113 0.00113 0.00100 0.00096 0.00092 0.00088 0.00088 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 429.87/ 23.87 seconds. +--executable xdens finished with status 0 in 23.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.79/ 4.62 seconds. +--executable xanti finished with status 0 in 4.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 246.36/ 8.37 seconds. +--executable xbcktrn finished with status 0 in 8.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3623446528 + FE#1 y -0.0000000000 + C #2 x 1.3398255397 + C #2 y 0.0000000000 + C #3 x -0.0128660708 + C #3 y 1.4444960326 + C #3 z -2.5019405198 + C #4 x -0.0064330354 + C #4 y -1.4444960326 + O #5 x -1.6891605317 + O #5 y 0.0000000000 + O #6 x 0.0041929636 + O #6 y -1.7026677360 + O #6 z 2.9491070271 + O #7 x 0.0020964818 + O #7 y 1.7026677360 + + + FE#1 0.3623446528 -0.0000000000 0.0000000000 + C #2 1.3398255397 0.0000000000 0.0000000000 + C #3 1 -0.0064330354 0.7222480163 -1.2509702599 + C #3 2 -0.0064330354 0.7222480163 1.2509702599 + C #4 -0.0064330354 -1.4444960326 0.0000000000 + O #5 -1.6891605317 0.0000000000 0.0000000000 + O #6 1 0.0020964818 -0.8513338680 1.4745535136 + O #6 2 0.0020964818 -0.8513338680 -1.4745535136 + O #7 0.0020964818 1.7026677360 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -41.5655558463 + FE#1 y 0.0000000004 + C #2 x 4.7227217199 + C #2 y -0.0000000002 + C #3 x -8.0460758282 + C #3 y 2.6022115075 + C #3 z -4.5071625431 + C #4 x -4.0230379141 + C #4 y -2.6022115077 + O #5 x 57.4720564489 + O #5 y 0.0000000000 + O #6 x -5.7067390534 + O #6 y 54.9157496570 + O #6 z -95.1168685416 + O #7 x -2.8533695267 + O #7 y -54.9157496570 + + + FE#1 -41.5655558463 0.0000000004 0.0000000000 + C #2 4.7227217199 -0.0000000002 0.0000000000 + C #3 1 -4.0230379141 1.3011057538 -2.2535812716 + C #3 2 -4.0230379141 1.3011057538 2.2535812716 + C #4 -4.0230379141 -2.6022115077 0.0000000000 + O #5 57.4720564489 0.0000000000 0.0000000000 + O #6 1 -2.8533695267 27.4578748285 -47.5584342708 + O #6 2 -2.8533695267 27.4578748285 47.5584342708 + O #7 -2.8533695267 -54.9157496570 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1072401164 + FE#1 y -0.0000000000 + C #2 x 0.7103482520 + C #2 y 0.0000000000 + C #3 x -0.0329111358 + C #3 y 0.7103803486 + C #3 z -1.2304148565 + C #4 x -0.0164555679 + C #4 y -0.7103803486 + O #5 x -0.7754715503 + O #5 y -0.0000000000 + O #6 x 0.0048332571 + O #6 y -0.7809541389 + O #6 z 1.3526522470 + O #7 x 0.0024166285 + O #7 y 0.7809541389 + + + FE#1 0.1072401164 -0.0000000000 0.0000000000 + C #2 0.7103482520 0.0000000000 0.0000000000 + C #3 1 -0.0164555679 0.3551901743 -0.6152074283 + C #3 2 -0.0164555679 0.3551901743 0.6152074283 + C #4 -0.0164555679 -0.7103803486 0.0000000000 + O #5 -0.7754715503 -0.0000000000 0.0000000000 + O #6 1 0.0024166285 -0.3904770695 0.6763261235 + O #6 2 0.0024166285 -0.3904770695 -0.6763261235 + O #7 0.0024166285 0.7809541389 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.83177941 -4.65591966 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.23 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.2163696100 + FE#1 y -0.0000000004 + C #2 x 1.9683665760 + C #2 y 0.0000000001 + C #3 x 3.2445796474 + C #3 y 2.5165394480 + C #3 z -4.3587741830 + C #4 x 1.6222898237 + C #4 y -2.5165394478 + O #5 x -33.4065692079 + O #5 y -0.0000000000 + O #6 x 2.9033090339 + O #6 y -31.7839721767 + O #6 z 55.0514546763 + O #7 x 1.4516545170 + O #7 y 31.7839721767 + + + FE#1 22.2163696100 -0.0000000004 0.0000000000 + C #2 1.9683665760 0.0000000001 0.0000000000 + C #3 1 1.6222898237 1.2582697240 -2.1793870915 + C #3 2 1.6222898237 1.2582697240 2.1793870915 + C #4 1.6222898237 -2.5165394478 0.0000000000 + O #5 -33.4065692079 -0.0000000000 0.0000000000 + O #6 1 1.4516545170 -15.8919860883 27.5257273382 + O #6 2 1.4516545170 -15.8919860883 -27.5257273382 + O #7 1.4516545170 31.7839721767 0.0000000000 + + + Evaluation of 2e integral derivatives required 85.05 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0036461894 + FE#1 y 0.0000000000 + C #2 x 0.0004558804 + C #2 y 0.0000000000 + C #3 x 0.0003551016 + C #3 y 0.0001870633 + C #3 z -0.0003240032 + C #4 x 0.0001775508 + C #4 y -0.0001870633 + O #5 x 0.0029569379 + O #5 y -0.0000000000 + O #6 x -0.0001995209 + O #6 y -0.0008357732 + O #6 z 0.0014476017 + O #7 x -0.0000997604 + O #7 y 0.0008357732 + + + FE#1 -0.0036461894 0.0000000000 0.0000000000 + C #2 0.0004558804 0.0000000000 0.0000000000 + C #3 1 0.0001775508 0.0000935317 -0.0001620016 + C #3 2 0.0001775508 0.0000935317 0.0001620016 + C #4 0.0001775508 -0.0001870633 0.0000000000 + O #5 0.0029569379 -0.0000000000 0.0000000000 + O #6 1 -0.0000997604 -0.0004178866 0.0007238008 + O #6 2 -0.0000997604 -0.0004178866 -0.0007238008 + O #7 -0.0000997604 0.0008357732 0.0000000000 + + + Molecular gradient norm 0.511E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.43271952 -1.09986350 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 87.26/ 51.54 seconds. +--executable xvdint finished with status 0 in 51.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.003646189360795 0.000000000000100 0.000000000000000 + 0.000455880387692 0.000000000000069 0.000000000000000 + 0.000177550783512 0.000093531666358 -0.000162001598342 + 0.000177550783512 0.000093531666358 0.000162001598342 + 0.000177550783452 -0.000187063333155 0.000000000000000 + 0.002956937904367 -0.000000000000020 0.000000000000000 + -0.000099760427269 -0.000417886603322 0.000723800828891 + -0.000099760427269 -0.000417886603322 -0.000723800828891 + -0.000099760427262 0.000835773206757 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .16050E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.354294601435455 0.000455880387699 + [rFeCE] 3.490180688449152 0.000180775507919 + [aCAxC] 1.605580266045907 -0.000481511096761 + [rFeCE] 3.490180688449152 0.000180775507919 + [aCAxC] 1.605580266045907 -0.000481511096761 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.490180688449152 0.000180775507919 + [aCAxC] 1.605580266045907 -0.000481511096761 + [dnC ] -2.094395102393196 0.000000000000389 + [rFeOA] 5.548898127395068 0.002956937904373 + [aCAxC] 1.605580266045907 -0.000481511096761 + [d0 ] 0.000000000000000 -0.000000000000009 + [rFeOE] 5.676491209118876 -0.000833483501195 + [aCAxO] 1.591886752989591 0.000666214280779 + [d0 ] 0.000000000000000 -0.000000000000009 + [rFeOE] 5.676491209118876 -0.000833483501195 + [aCAxO] 1.591886752989591 0.000666214280779 + [d0 ] -0.000000000000000 -0.000000000000009 + [rFeOE] 5.676491209118876 -0.000833483501195 + [aCAxO] 1.591886752989591 0.000666214280779 + [d0 ] 0.000000000000000 -0.000000000000009 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.227082 0.253642 -0.117790 -0.723692 -0.065366 + rFeCE 0.253642 1.676449 -0.119380 0.128702 -0.770013 + aCAxC -0.117790 -0.119380 0.758430 0.175998 0.078287 + rFeOA -0.723692 0.128702 0.175998 1.570482 -0.080954 + rFeOE -0.065366 -0.770013 0.078287 -0.080954 1.780587 + aCAxO 0.039643 0.187057 -0.382544 -0.179518 -0.118553 + + aCAxO + rFeCA 0.039643 + rFeCE 0.187057 + aCAxC -0.382544 + rFeOA -0.179518 + rFeOE -0.118553 + aCAxO 0.524895 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.145519 0.675523 0.385644 0.105908 0.569329 + rFeCE -0.095840 -0.327767 0.234774 0.604161 -0.090274 + aCAxC 0.548199 -0.317217 0.705741 -0.251095 -0.154560 + rFeOA 0.123407 0.566702 0.064774 0.233593 -0.776548 + rFeOE -0.000865 -0.115918 0.115006 0.686198 0.169202 + aCAxO 0.808633 -0.031969 -0.529781 0.187858 0.110319 + + 6 + rFeCA 0.196011 + rFeCE 0.674615 + aCAxC -0.117658 + rFeOA -0.042785 + rFeOE -0.688359 + aCAxO 0.130240 + The eigenvalues of the Hessian matrix: + 0.22325 0.56156 0.97043 1.00388 2.19419 2.58462 + Gradients along Hessian eigenvectors: + 0.00081 0.00232 -0.00102 0.00040 -0.00203 0.00143 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00483. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0004558804 -0.0013402284 1.7750162530 1.7736760246 + rFeCE 0.0001807755 0.0003816737 1.8469240732 1.8473057468 + aCAxC -0.0004815111 0.0024533602 91.9929729139 91.9954262742 + rFeOA 0.0029569379 -0.0018546777 2.9363504202 2.9344957425 + rFeOE -0.0008334835 0.0002655153 3.0038697710 3.0041352862 + aCAxO 0.0006662143 -0.1122153157 91.2083924091 91.0961770934 +-------------------------------------------------------------------------- + Minimum force: 0.000180776 / RMS force: 0.001313670 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303414283 0.0392178544 0.0392178544 + Rotational constants (in MHz): + 909.6132650499 1175.7218624516 1175.7218624516 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71067062 0.00000000 -0.00000000 + C 6 2.64109132 0.00000000 -0.00000000 + C 6 -0.83222284 1.74439255 -3.02137652 + C 6 -0.83222284 -3.48878510 0.00000000 + C 6 -0.83222284 1.74439255 3.02137652 + O 8 4.83472268 0.00000000 -0.00000000 + O 8 -0.81927565 2.83797701 -4.91552037 + O 8 -0.81927565 -5.67595402 0.00000000 + O 8 -0.81927565 2.83797701 4.91552037 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77368 0.00000 + C [ 3] 1.84731 2.60512 0.00000 + C [ 4] 1.84731 2.60512 3.19769 0.00000 + C [ 5] 1.84731 2.60512 3.19769 3.19769 0.00000 + O [ 6] 2.93450 1.16082 3.52155 3.52155 3.52155 + O [ 7] 3.00414 3.51776 1.15742 4.23971 4.23971 + O [ 8] 3.00414 3.51776 4.23971 1.15742 4.23971 + O [ 9] 3.00414 3.51776 4.23971 4.23971 1.15742 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23950 0.00000 + O [ 8] 4.23950 5.20236 0.00000 + O [ 9] 4.23950 5.20236 5.20236 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303414283 0.0392178544 0.0392178544 + Rotational constants (in MHz): + 909.6132650499 1175.7218624516 1175.7218624516 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.52/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710670617021925 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.641091319839751 0.000000000000001 -0.000000000000002 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.832222840637677 1.744392549108678 -3.021376523400821 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.832222840637675 -3.488785098217356 0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.834722677411778 0.000000000000001 -0.000000000000002 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.819275649876397 2.837977009138287 -4.915520370539880 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.819275649876395 -5.675954018276576 0.000000000000005 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.3036621614 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.77/ 0.09 SECONDS. + @TWOEL-I, 11919445 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782252 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7646872 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34348569. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.58/ 18.65 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.74/ 18.78 seconds. +--executable xvmol finished with status 0 in 18.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.44/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.226574358923017 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225994254991519 0.5535302648D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.226000381371477 0.1640508271D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.226000291725768 0.3679507311D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.226002298622234 0.2640457894D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.226002403047232 0.2467823210D-03 + current occupation vector + 28 13 + 28 13 + 6 -1713.226002453939373 0.2124540347D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.226002456730612 0.8466894957D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.226002457423647 0.1511253010D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.226002458180346 0.4186923631D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.226002458395442 0.1901031677D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.226002458414996 0.8486448967D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.226002458390894 0.3473157997D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.226002458419543 0.2488420799D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.226002458406356 0.2235910825D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.226002458394078 0.1664017602D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.226002458399989 0.1275944587D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.226002458419089 0.2743516108D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.226002458424546 0.1146518642D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.226002458418634 0.7400538099D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.226002458414541 0.2984044550D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.226002458419089 0.1680161688D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.226002458416815 0.5118281354D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.226002458419543 0.4406979892D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.226002458413632 0.3195703702D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.226002458410449 0.2982416092D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.226002458413177 0.5449069640D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.226002458419543 0.1616531797D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.226002458408630 0.2606420413D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.226002458416815 0.1983076814D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.226002458411813 0.6673985808D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.226002458429093 0.1039637709D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.226002458405901 0.9246501342D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.226002458414087 0.1260168858D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.226002458414996 0.6167493183D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000071 + E(SCF)= -1713.226002458425000 0.3216032995D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596302245 -7111.9571033222 A1 A' (1) + 2 2 -31.9275052061 -868.7915851681 A1 A' (1) + 3 3 -27.4136172320 -745.9624488813 A1 A' (1) + 4 4 -27.4037968541 -745.6952228131 E A' (1) + 5 98 -27.4037968541 -745.6952228131 E A'' (2) + 6 5 -20.6702211205 -562.4653118716 A1 A' (1) + 7 6 -20.6657134930 -562.3426530920 A' (1) + 8 99 -20.6657134930 -562.3426530919 A'' (2) + 9 7 -20.6657131059 -562.3426425577 A' (1) + 10 8 -11.3967526169 -310.1214049742 A1 A' (1) + 11 9 -11.3949093278 -310.0712465276 A' (1) + 12 100 -11.3949093278 -310.0712465276 A'' (2) + 13 10 -11.3949091130 -310.0712406814 A' (1) + 14 11 -4.1164265764 -112.0136618080 A1 A' (1) + 15 12 -2.7055244488 -73.6210630756 A1 A' (1) + 16 13 -2.6939678849 -73.3065929838 E A' (1) + 17 101 -2.6939678849 -73.3065929838 E A'' (2) + 18 14 -1.5066158113 -40.9971004770 A1 A' (1) + 19 15 -1.5035302354 -40.9131376880 A1 A' (1) + 20 16 -1.5034901680 -40.9120473996 E A' (1) + 21 102 -1.5034901680 -40.9120473995 E A'' (2) + 22 17 -0.8384041629 -22.8141371215 A1 A' (1) + 23 18 -0.8062403324 -21.9389147969 E A' (1) + 24 103 -0.8062403324 -21.9389147969 E A'' (2) + 25 19 -0.8032483713 -21.8574993972 A1 A' (1) + 26 20 -0.7029040117 -19.1269905546 A1 A' (1) + 27 21 -0.6547384462 -17.8163388863 E A' (1) + 28 104 -0.6547384462 -17.8163388863 E A'' (2) + 29 105 -0.6411113996 -17.4455280974 E A'' (2) + 30 22 -0.6411113996 -17.4455280974 E A' (1) + 31 23 -0.6359351530 -17.3046752665 A1 A' (1) + 32 106 -0.6315928407 -17.1865149421 A2 A'' (2) + 33 24 -0.6298069588 -17.1379186245 E A' (1) + 34 107 -0.6298069588 -17.1379186245 E A'' (2) + 35 25 -0.6162961079 -16.7702696796 E A' (1) + 36 108 -0.6162961079 -16.7702696796 E A'' (2) + 37 26 -0.5997154230 -16.3190863052 A1 A' (1) + 38 27 -0.4910085629 -13.3610222567 E A' (1) + 39 109 -0.4910085629 -13.3610222567 E A'' (2) + 40 110 -0.3326196078 -9.0510396743 E A'' (2) + 41 28 -0.3326196078 -9.0510396742 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244487741 0.6652849654 A1 A' (1) + 43 30 0.0880269858 2.3953360596 A1 A' (1) + 44 31 0.1085636909 2.9541682172 E A' (1) + 45 111 0.1085636909 2.9541682172 E A'' (2) + 46 112 0.1139538728 3.1008425215 E A'' (2) + 47 32 0.1139538728 3.1008425215 E A' (1) + 48 33 0.1323864333 3.6024179928 A1 A' (1) + 49 113 0.1379989506 3.7551423544 A2 A'' (2) + 50 114 0.1546287340 4.2076617654 E A'' (2) + 51 34 0.1546287340 4.2076617655 E A' (1) + 52 35 0.1924874958 5.2378510475 E A' (1) + 53 115 0.1924874958 5.2378510475 E A'' (2) + 54 36 0.2548413139 6.9345846990 A1 A' (1) + 55 37 0.3017561713 8.2112028717 A1 A' (1) + 56 38 0.3648582501 9.9282977299 E A' (1) + 57 116 0.3648582501 9.9282977301 E A'' (2) + 58 39 0.3922546625 10.6737920123 E A' (1) + 59 117 0.3922546625 10.6737920125 E A'' (2) + 60 40 0.3959380582 10.7740223045 A1 A' (1) + 61 41 0.5186910651 14.1143014398 A1 A' (1) + 62 42 0.5367442715 14.6055541595 A1 A' (1) + 63 43 0.5381104975 14.6427310578 E A' (1) + 64 118 0.5381104975 14.6427310580 E A'' (2) + 65 44 0.6500851827 17.6897171501 E A' (1) + 66 119 0.6500851828 17.6897171509 E A'' (2) + 67 45 0.6728248818 18.3084958204 A1 A' (1) + 68 46 0.7205332724 19.6067071274 E A' (1) + 69 120 0.7205332724 19.6067071275 E A'' (2) + 70 121 0.7722500721 21.0139927938 A2 A'' (2) + 71 47 0.7796628477 21.2157046718 A1 A' (1) + 72 48 0.7960397222 21.6613420826 E A' (1) + 73 122 0.7960397222 21.6613420826 E A'' (2) + 74 49 0.8286043369 22.5474702991 A1 A' (1) + 75 50 0.8687384494 23.6395750198 E A' (1) + 76 123 0.8687384494 23.6395750198 E A'' (2) + 77 51 0.9097826597 24.7564447644 A1 A' (1) + 78 52 0.9234350350 25.1279447812 E A' (1) + 79 124 0.9234350350 25.1279447814 E A'' (2) + 80 53 0.9919606142 26.9926205915 A1 A' (1) + 81 54 1.0184200734 27.7126190782 A1 A' (1) + 82 55 1.0196484025 27.7460436132 E A' (1) + 83 125 1.0196484025 27.7460436132 E A'' (2) + 84 56 1.1770616194 32.0294750122 A1 A' (1) + 85 57 1.2288471004 33.4386295882 E A' (1) + 86 126 1.2288471004 33.4386295883 E A'' (2) + 87 58 1.2453329167 33.8872314580 E A' (1) + 88 127 1.2453329167 33.8872314580 E A'' (2) + 89 59 1.2816128991 34.8744599676 E A' (1) + 90 128 1.2816128991 34.8744599676 E A'' (2) + 91 129 1.2883696449 35.0583203672 A2 A'' (2) + 92 60 1.2913648382 35.1398237218 A1 A' (1) + 93 61 1.2980382056 35.3214152809 E A' (1) + 94 130 1.2980382056 35.3214152810 E A'' (2) + 95 131 1.3184739343 35.8774997278 A2 A'' (2) + 96 62 1.3282075868 36.1423658783 A1 A' (1) + 97 63 1.3542121210 36.8499852289 E A' (1) + 98 132 1.3542121210 36.8499852290 E A'' (2) + 99 64 1.4070899698 38.2888646456 E A' (1) + 100 133 1.4070899698 38.2888646456 E A'' (2) + 101 65 1.4345733282 39.0367248496 E A' (1) + 102 134 1.4345733282 39.0367248496 E A'' (2) + 103 135 1.4463971212 39.3584666148 A2 A'' (2) + 104 136 1.4812858444 40.3078370370 E A'' (2) + 105 66 1.4812858444 40.3078370370 E A' (1) + 106 67 1.5445874088 42.0303601746 A1 A' (1) + 107 68 1.5662901618 42.6209221075 E A' (1) + 108 137 1.5662901619 42.6209221105 E A'' (2) + 109 69 1.5751356032 42.8616188066 A1 A' (1) + 110 70 1.6860248428 45.8790684206 E A' (1) + 111 138 1.6860248429 45.8790684208 E A'' (2) + 112 71 1.7066489976 46.4402802022 A1 A' (1) + 113 72 1.7877936917 48.6483395841 E A' (1) + 114 139 1.7877936917 48.6483395847 E A'' (2) + 115 73 1.8049952853 49.1164187436 A1 A' (1) + 116 74 2.1035429859 57.2403146883 A1 A' (1) + 117 75 2.1081879738 57.3667112351 E A' (1) + 118 140 2.1081879738 57.3667112351 E A'' (2) + 119 76 2.1199590545 57.6870186255 A1 A' (1) + 120 77 2.1847989763 59.4514025956 E A' (1) + 121 141 2.1847989763 59.4514025956 E A'' (2) + 122 78 2.3103150691 62.8668691206 A1 A' (1) + 123 79 2.3988667502 65.2764828666 E A' (1) + 124 142 2.3988667503 65.2764828669 E A'' (2) + 125 80 2.8451825371 77.4213528613 A1 A' (1) + 126 143 2.9348959893 79.8625800034 A2 A'' (2) + 127 81 2.9353943932 79.8761422634 E A' (1) + 128 144 2.9353943932 79.8761422634 E A'' (2) + 129 82 2.9381628678 79.9514762875 E A' (1) + 130 145 2.9381628678 79.9514762875 E A'' (2) + 131 146 2.9394528057 79.9865772810 E A'' (2) + 132 83 2.9394528057 79.9865772810 E A' (1) + 133 84 2.9527353853 80.3480146477 A1 A' (1) + 134 85 3.0580852488 83.2147301738 A1 A' (1) + 135 86 3.0639261320 83.3736686882 E A' (1) + 136 147 3.0639261320 83.3736686884 E A'' (2) + 137 148 3.2321261811 87.9506247113 A2 A'' (2) + 138 87 3.2948608831 89.6577227403 E A' (1) + 139 149 3.2948608831 89.6577227403 E A'' (2) + 140 88 3.4790262568 94.6691173325 E A' (1) + 141 150 3.4790262568 94.6691173325 E A'' (2) + 142 89 3.4840781956 94.8065875758 A1 A' (1) + 143 90 3.5604118351 96.8837315068 E A' (1) + 144 151 3.5604118351 96.8837315068 E A'' (2) + 145 91 3.7364504762 101.6739864623 E A' (1) + 146 152 3.7364504762 101.6739864623 E A'' (2) + 147 92 3.8273917424 104.1486241257 A1 A' (1) + 148 93 3.8437934256 104.5949366145 E A' (1) + 149 153 3.8437934256 104.5949366145 E A'' (2) + 150 94 3.8449771834 104.6271483031 A1 A' (1) + 151 154 3.9352202730 107.0827876126 A2 A'' (2) + 152 95 4.1584938538 113.1583706219 E A' (1) + 153 155 4.1584938538 113.1583706222 E A'' (2) + 154 96 4.2854709852 116.6135940283 A1 A' (1) + 155 97 4.4911357141 122.2100158178 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 90.29/ 11.32 seconds. +--executable xvscf finished with status 0 in 11.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919445 AO integrals were read. + 7477413 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7646872 AO integrals were read. + 5301332 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782252 AO integrals were read. + 10289556 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5066158 1 70 2.1035430 1 + 2 -1.5035302 1 71 2.1081880 1 + 3 -1.5034902 1 72 2.1199591 1 + 4 -0.8384042 1 73 2.1847990 1 + 5 -0.8062403 1 74 2.3103151 1 + 6 -0.8032484 1 75 2.3988668 1 + 7 -0.7029040 1 76 2.8451825 1 + 8 -0.6547384 1 77 2.9353944 1 + 9 -0.6411114 1 78 2.9381629 1 + 10 -0.6359352 1 79 2.9394528 1 + 11 -0.6298070 1 80 2.9527354 1 + 12 -0.6162961 1 81 3.0580852 1 + 13 -0.5997154 1 82 3.0639261 1 + 14 -0.4910086 1 83 3.2948609 1 + 15 -0.3326196 1 84 3.4790263 1 + 16 -1.5034902 2 85 3.4840782 1 + 17 -0.8062403 2 86 3.5604118 1 + 18 -0.6547384 2 87 3.7364505 1 + 19 -0.6411114 2 88 3.8273917 1 + 20 -0.6315928 2 89 3.8437934 1 + 21 -0.6298070 2 90 3.8449772 1 + 22 -0.6162961 2 91 4.1584939 1 + 23 -0.4910086 2 92 4.2854710 1 + 24 -0.3326196 2 93 4.4911357 1 + 25 0.0244488 1 94 0.1085637 2 + 26 0.0880270 1 95 0.1139539 2 + 27 0.1085637 1 96 0.1379990 2 + 28 0.1139539 1 97 0.1546287 2 + 29 0.1323864 1 98 0.1924875 2 + 30 0.1546287 1 99 0.3648583 2 + 31 0.1924875 1 100 0.3922547 2 + 32 0.2548413 1 101 0.5381105 2 + 33 0.3017562 1 102 0.6500852 2 + 34 0.3648583 1 103 0.7205333 2 + 35 0.3922547 1 104 0.7722501 2 + 36 0.3959381 1 105 0.7960397 2 + 37 0.5186911 1 106 0.8687384 2 + 38 0.5367443 1 107 0.9234350 2 + 39 0.5381105 1 108 1.0196484 2 + 40 0.6500852 1 109 1.2288471 2 + 41 0.6728249 1 110 1.2453329 2 + 42 0.7205333 1 111 1.2816129 2 + 43 0.7796628 1 112 1.2883696 2 + 44 0.7960397 1 113 1.2980382 2 + 45 0.8286043 1 114 1.3184739 2 + 46 0.8687384 1 115 1.3542121 2 + 47 0.9097827 1 116 1.4070900 2 + 48 0.9234350 1 117 1.4345733 2 + 49 0.9919606 1 118 1.4463971 2 + 50 1.0184201 1 119 1.4812858 2 + 51 1.0196484 1 120 1.5662902 2 + 52 1.1770616 1 121 1.6860248 2 + 53 1.2288471 1 122 1.7877937 2 + 54 1.2453329 1 123 2.1081880 2 + 55 1.2816129 1 124 2.1847990 2 + 56 1.2913648 1 125 2.3988668 2 + 57 1.2980382 1 126 2.9348960 2 + 58 1.3282076 1 127 2.9353944 2 + 59 1.3542121 1 128 2.9381629 2 + 60 1.4070900 1 129 2.9394528 2 + 61 1.4345733 1 130 3.0639261 2 + 62 1.4812858 1 131 3.2321262 2 + 63 1.5445874 1 132 3.2948609 2 + 64 1.5662902 1 133 3.4790263 2 + 65 1.5751356 1 134 3.5604118 2 + 66 1.6860248 1 135 3.7364505 2 + 67 1.7066490 1 136 3.8437934 2 + 68 1.7877937 1 137 3.9352203 2 + 69 1.8049953 1 138 4.1584939 2 +------------------------------------------------------------------------ + -1.5066158112702868 -1.5035302353655242 -1.5034901679990451 -0.83840416292422526 -0.80624033237797488 -0.80324837131286475 -0.70290401165716598 -0.65473844620246491 -0.64111139962837826 -0.63593515302654757 -0.62980695882260862 -0.61629610788600042 -0.59971542296645930 -0.49100856286001549 -0.33261960780043254 -1.5034901679986925 -0.80624033237761006 -0.65473844620225696 -0.64111139962884633 -0.63159284074096422 -0.62980695882238003 -0.61629610788579658 -0.49100856286000127 -0.33261960780244793 2.4448774087852679E-002 8.8026985778555958E-002 0.10856369092778130 0.11395387275766465 0.13238643327310026 0.15462873399706240 0.19248749578379254 0.25484131391037113 0.30175617134346128 0.36485825009151474 0.39225466252096158 0.39593805820492656 0.51869106514549856 0.53674427149962045 0.53811049745569473 0.65008518273493487 0.67282488182447309 0.72053327238926679 0.77966284771046435 0.79603972220591890 0.82860433692843483 0.86873844935611888 0.90978265972238259 0.92343503495729351 0.99196061423055548 1.0184200733519364 1.0196484024857229 1.1770616194464587 1.2288471003724570 1.2453329167375293 1.2816128990928009 1.2913648382111256 1.2980382056189588 1.3282075867675174 1.3542121209797402 1.4070899697672781 1.4345733282180813 1.4812858444006161 1.5445874087610094 1.5662901617669920 1.5751356032350856 1.6860248428451003 1.7066489975730177 1.7877936916680406 1.8049952853042539 2.1035429859205643 2.1081879738261695 2.1199590545448919 2.1847989762857303 2.3103150691206396 2.3988667502496752 2.8451825371486734 2.9353943931939503 2.9381628678065392 2.9394528056595890 2.9527353852850182 3.0580852487572527 3.0639261320404274 3.2948608831216957 3.4790262568021011 3.4840781955898068 3.5604118350995924 3.7364504761735660 3.8273917424472672 3.8437934256038311 3.8449771834499806 4.1584938537853118 4.2854709852148716 4.4911357141004480 0.10856369092800545 0.11395387275713513 0.13799895062908285 0.15462873399608409 0.19248749578445479 0.36485825009954320 0.39225466252956687 0.53811049746209705 0.65008518276515059 0.72053327238990472 0.77225007214500840 0.79603972220738817 0.86873844935857891 0.92343503496445001 1.0196484024859882 1.2288471003762220 1.2453329167397518 1.2816128990930189 1.2883696448609567 1.2980382056199071 1.3184739342523528 1.3542121209832119 1.4070899697673489 1.4345733282182032 1.4463971212433240 1.4812858444005872 1.5662901618787144 1.6860248428517672 1.7877936916915549 2.1081879738271514 2.1847989762858266 2.3988667502621395 2.9348959892796906 2.9353943931940254 2.9381628678068830 2.9394528056593177 3.0639261320451414 3.2321261811081823 3.2948608831219106 3.4790262568026074 3.5604118351008536 3.7364504761739648 3.8437934256041877 3.9352202730200307 4.1584938537949299 + @CHECKOUT-I, Total execution time (CPU/WALL): 160.84/ 21.98 seconds. +--executable xvtran finished with status 0 in 22.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774726 + PPPH 8991803 + PPHH 1877923 + PHPH 988417 + PHHH 412557 + HHHH 22875 + + TOTAL 23068301 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.226002458425 a.u. + E2(AA) = -0.273245905091 a.u. + E2(AB) = -1.214296463077 a.u. + E2(TOT) = -1.760788273258 a.u. + Total MP2 energy = -1714.986790731683 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07832 [ 24 24 97 97]-0.07832 [ 24 15 97 30]-0.05494 +[ 15 24 30 97]-0.05494 [ 24 14 97 27] 0.04402 [ 14 24 27 97] 0.04402 +[ 23 15 94 30] 0.04402 [ 15 23 30 94] 0.04402 [ 15 15 30 28]-0.04326 +[ 15 15 28 30]-0.04326 [ 24 24 97 95]-0.04326 [ 24 24 95 97]-0.04326 +[ 15 14 30 27] 0.04067 [ 14 15 27 30] 0.04067 [ 23 24 94 97] 0.04067 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6861563411. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.35/ 3.11 seconds. +--executable xintprc finished with status 0 in 3.15 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.760788273258 a.u. + The total correlation energy is -1.417234064489 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10147476E+00. + Largest element of DIIS residual : 0.10147476E+00. + The total correlation energy is -1.724683027879 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.88478268E-01. + Largest element of DIIS residual : 0.19871522E-01. + The total correlation energy is -1.599401629601 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38123453E-01. + Largest element of DIIS residual : 0.18268468E-01. + The total correlation energy is -1.603694201352 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10656876E-01. + Largest element of DIIS residual : 0.74360920E-02. + The total correlation energy is -1.622797047904 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38101796E-02. + Largest element of DIIS residual : 0.35395904E-02. + The total correlation energy is -1.623951825124 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36146556E-02. + Largest element of DIIS residual : 0.25691229E-02. + The total correlation energy is -1.624966031019 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13156682E-02. + Largest element of DIIS residual : 0.85891076E-03. + The total correlation energy is -1.626849791323 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79853266E-03. + Largest element of DIIS residual : -0.40806738E-03. + The total correlation energy is -1.626342105576 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.26711605E-03. + Largest element of DIIS residual : -0.16840824E-03. + The total correlation energy is -1.626268468664 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19035876E-03. + Largest element of DIIS residual : 0.11553282E-03. + The total correlation energy is -1.626444068374 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.84907882E-04. + Largest element of DIIS residual : 0.80810151E-04. + The total correlation energy is -1.626338316427 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52256164E-04. + Largest element of DIIS residual : 0.33161408E-04. + The total correlation energy is -1.626386236213 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28575974E-04. + Largest element of DIIS residual : -0.22806997E-04. + The total correlation energy is -1.626402545053 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13110427E-04. + Largest element of DIIS residual : 0.12201573E-04. + The total correlation energy is -1.626389504516 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13985512E-04. + Largest element of DIIS residual : -0.74758959E-05. + The total correlation energy is -1.626390172639 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.86665794E-05. + Largest element of DIIS residual : 0.44913307E-05. + The total correlation energy is -1.626395805089 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.46092527E-05. + Largest element of DIIS residual : 0.35280027E-05. + The total correlation energy is -1.626389112773 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24464484E-05. + Largest element of DIIS residual : -0.21526829E-05. + The total correlation energy is -1.626391918705 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19747136E-05. + Largest element of DIIS residual : -0.17973867E-05. + The total correlation energy is -1.626391200076 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10429541E-05. + Largest element of DIIS residual : -0.98153554E-06. + The total correlation energy is -1.626390341650 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.99122201E-06. + Largest element of DIIS residual : -0.62685907E-06. + The total correlation energy is -1.626390098826 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.40301236E-06. + Largest element of DIIS residual : -0.34071495E-06. + The total correlation energy is -1.626390298428 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.22711302E-06. + Largest element of DIIS residual : -0.14593332E-06. + The total correlation energy is -1.626389842687 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10147632E-06. + Largest element of DIIS residual : 0.16827385E-06. + The total correlation energy is -1.626390048166 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.18525856E-06. + Largest element of DIIS residual : -0.83151095E-07. + The total correlation energy is -1.626389940656 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54338237E-07. + Largest element of DIIS residual : 0.67722353E-07. + The total correlation energy is -1.626389906400 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.74041040E-07. + Largest element of DIIS residual : -0.35691410E-07. + The total correlation energy is -1.626389914845 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31665804E-07. + Largest element of DIIS residual : 0.31678914E-07. + The total correlation energy is -1.626389941368 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.21509057E-07. + Largest element of DIIS residual : 0.19517212E-07. + The total correlation energy is -1.626389921629 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16661316E-07. + Largest element of DIIS residual : 0.20581579E-07. + The total correlation energy is -1.626389942955 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.83531579E-08. + Largest element of DIIS residual : 0.75874409E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.626389938422 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 27 ] 0.11487 [ 23 94 ] 0.11487 [ 13 33 ] 0.08028 +[ 13 25 ] 0.06978 [ 13 32 ]-0.06735 [ 23 95 ]-0.06098 +[ 14 28 ]-0.06098 [ 10 32 ] 0.05128 [ 8 27 ]-0.05041 +[ 18 94 ]-0.05041 [ 20 96 ] 0.05033 [ 13 36 ] 0.04590 +[ 10 33 ]-0.04337 [ 13 29 ] 0.04289 [ 18 95 ] 0.04255 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3070115311. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05856 [ 24 24 97 97]-0.05856 [ 14 14 27 27]-0.03613 +[ 23 23 94 94]-0.03613 [ 15 15 30 28]-0.03067 [ 15 15 28 30]-0.03067 +[ 24 24 97 95]-0.03067 [ 24 24 95 97]-0.03067 [ 24 14 97 27] 0.03004 +[ 14 24 27 97] 0.03004 [ 23 15 94 30] 0.03004 [ 15 23 30 94] 0.03004 +[ 24 15 97 30]-0.02852 [ 15 24 30 97]-0.02852 [ 20 20 96 96]-0.02852 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6804924958. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.760788273258 -1714.986790731683 DIIS + 1 -1.417234064489 -1714.643236522914 DIIS + 2 -1.724683027879 -1714.950685486304 DIIS + 3 -1.599401629601 -1714.825404088026 DIIS + 4 -1.603694201352 -1714.829696659777 DIIS + 5 -1.622797047904 -1714.848799506329 DIIS + 6 -1.623951825124 -1714.849954283549 DIIS + 7 -1.624966031019 -1714.850968489444 DIIS + 8 -1.626849791323 -1714.852852249748 DIIS + 9 -1.626342105576 -1714.852344564001 DIIS + 10 -1.626268468664 -1714.852270927089 DIIS + 11 -1.626444068374 -1714.852446526799 DIIS + 12 -1.626338316427 -1714.852340774852 DIIS + 13 -1.626386236213 -1714.852388694638 DIIS + 14 -1.626402545053 -1714.852405003478 DIIS + 15 -1.626389504516 -1714.852391962941 DIIS + 16 -1.626390172639 -1714.852392631065 DIIS + 17 -1.626395805089 -1714.852398263514 DIIS + 18 -1.626389112773 -1714.852391571198 DIIS + 19 -1.626391918705 -1714.852394377130 DIIS + 20 -1.626391200076 -1714.852393658501 DIIS + 21 -1.626390341650 -1714.852392800075 DIIS + 22 -1.626390098826 -1714.852392557251 DIIS + 23 -1.626390298428 -1714.852392756853 DIIS + 24 -1.626389842687 -1714.852392301112 DIIS + 25 -1.626390048166 -1714.852392506591 DIIS + 26 -1.626389940656 -1714.852392399081 DIIS + 27 -1.626389906400 -1714.852392364825 DIIS + 28 -1.626389914845 -1714.852392373271 DIIS + 29 -1.626389941368 -1714.852392399793 DIIS + 30 -1.626389921629 -1714.852392380054 DIIS + 31 -1.626389938422 -1714.852392396847 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852392396847 + E(CCSD + T(CCSD)) = -1714.982691219052 + E(CCSD(T)) = -1714.949068939962 + @CHECKOUT-I, Total execution time (CPU/WALL): 30666.86/ 978.06 seconds. +--executable xvcc finished with status 0 in 978.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.65069996E-01. + Largest element of DIIS residual : -0.65069996E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.60061733E-01. + Largest element of DIIS residual : -0.73765286E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.73488393E-02. + Largest element of DIIS residual : 0.23925631E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16967325E-02. + Largest element of DIIS residual : -0.17844186E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.70830010E-03. + Largest element of DIIS residual : 0.56860532E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45814417E-03. + Largest element of DIIS residual : -0.43004835E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20245484E-03. + Largest element of DIIS residual : -0.14891921E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.84607507E-04. + Largest element of DIIS residual : 0.82932864E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.50932913E-04. + Largest element of DIIS residual : -0.50739462E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27797327E-04. + Largest element of DIIS residual : 0.27481297E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19775841E-04. + Largest element of DIIS residual : -0.14313827E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.72638151E-05. + Largest element of DIIS residual : -0.45026727E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.60315783E-05. + Largest element of DIIS residual : -0.46230331E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31358687E-05. + Largest element of DIIS residual : -0.38950536E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.17916757E-05. + Largest element of DIIS residual : -0.13734236E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14448189E-05. + Largest element of DIIS residual : -0.93807946E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55825249E-06. + Largest element of DIIS residual : -0.38592253E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33379221E-06. + Largest element of DIIS residual : -0.30914828E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21518081E-06. + Largest element of DIIS residual : -0.15623438E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19067373E-06. + Largest element of DIIS residual : 0.15977406E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.55442475E-07. + Largest element of DIIS residual : -0.48828527E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32183139E-07. + Largest element of DIIS residual : 0.18743836E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.17710518E-07. + Largest element of DIIS residual : -0.15030676E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.95688927E-08. + Largest element of DIIS residual : -0.93492682E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1952.84/ 67.32 seconds. +--executable xlambda finished with status 0 in 67.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.022 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.226002458425000 0.0000000000D+00 + + + calling reload -8905647505310 -8905647505465 -8905647474821 -8905647450796 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000071 + E(SCF)= -1713.226002458425000 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596302245 -7111.9571033222 A1 A' (1) + 2 2 -31.9275052061 -868.7915851681 A1 A' (1) + 3 3 -27.4136172320 -745.9624488813 A1 A' (1) + 4 4 -27.4037968541 -745.6952228131 E A' (1) + 5 98 -27.4037968541 -745.6952228131 E A'' (2) + 6 5 -20.6702211205 -562.4653118716 A1 A' (1) + 7 6 -20.6657134930 -562.3426530920 A' (1) + 8 99 -20.6657134930 -562.3426530919 A'' (2) + 9 7 -20.6657131059 -562.3426425577 A' (1) + 10 8 -11.3967526169 -310.1214049742 A1 A' (1) + 11 9 -11.3949093278 -310.0712465276 A' (1) + 12 100 -11.3949093278 -310.0712465276 A'' (2) + 13 10 -11.3949091130 -310.0712406814 A' (1) + 14 11 -4.1164265764 -112.0136618080 A1 A' (1) + 15 12 -2.7055244488 -73.6210630756 A1 A' (1) + 16 13 -2.6939678849 -73.3065929838 E A' (1) + 17 101 -2.6939678849 -73.3065929838 E A'' (2) + 18 14 -1.5066158113 -40.9971004770 A1 A' (1) + 19 15 -1.5035302354 -40.9131376880 A1 A' (1) + 20 16 -1.5034901680 -40.9120473996 E A' (1) + 21 102 -1.5034901680 -40.9120473995 E A'' (2) + 22 17 -0.8384041629 -22.8141371215 A1 A' (1) + 23 18 -0.8062403324 -21.9389147969 E A' (1) + 24 103 -0.8062403324 -21.9389147969 E A'' (2) + 25 19 -0.8032483713 -21.8574993972 A1 A' (1) + 26 20 -0.7029040117 -19.1269905546 A1 A' (1) + 27 21 -0.6547384462 -17.8163388863 E A' (1) + 28 104 -0.6547384462 -17.8163388863 E A'' (2) + 29 105 -0.6411113996 -17.4455280974 E A'' (2) + 30 22 -0.6411113996 -17.4455280974 E A' (1) + 31 23 -0.6359351530 -17.3046752665 A1 A' (1) + 32 106 -0.6315928407 -17.1865149421 A2 A'' (2) + 33 24 -0.6298069588 -17.1379186245 E A' (1) + 34 107 -0.6298069588 -17.1379186245 E A'' (2) + 35 25 -0.6162961079 -16.7702696796 E A' (1) + 36 108 -0.6162961079 -16.7702696796 E A'' (2) + 37 26 -0.5997154230 -16.3190863052 A1 A' (1) + 38 27 -0.4910085629 -13.3610222567 E A' (1) + 39 109 -0.4910085629 -13.3610222567 E A'' (2) + 40 110 -0.3326196078 -9.0510396743 E A'' (2) + 41 28 -0.3326196078 -9.0510396742 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0244487741 0.6652849654 A1 A' (1) + 43 30 0.0880269858 2.3953360596 A1 A' (1) + 44 31 0.1085636909 2.9541682172 E A' (1) + 45 111 0.1085636909 2.9541682172 E A'' (2) + 46 112 0.1139538728 3.1008425215 E A'' (2) + 47 32 0.1139538728 3.1008425215 E A' (1) + 48 33 0.1323864333 3.6024179928 A1 A' (1) + 49 113 0.1379989506 3.7551423544 A2 A'' (2) + 50 114 0.1546287340 4.2076617654 E A'' (2) + 51 34 0.1546287340 4.2076617655 E A' (1) + 52 35 0.1924874958 5.2378510475 E A' (1) + 53 115 0.1924874958 5.2378510475 E A'' (2) + 54 36 0.2548413139 6.9345846990 A1 A' (1) + 55 37 0.3017561713 8.2112028717 A1 A' (1) + 56 38 0.3648582501 9.9282977299 E A' (1) + 57 116 0.3648582501 9.9282977301 E A'' (2) + 58 39 0.3922546625 10.6737920123 E A' (1) + 59 117 0.3922546625 10.6737920125 E A'' (2) + 60 40 0.3959380582 10.7740223045 A1 A' (1) + 61 41 0.5186910651 14.1143014398 A1 A' (1) + 62 42 0.5367442715 14.6055541595 A1 A' (1) + 63 43 0.5381104975 14.6427310578 E A' (1) + 64 118 0.5381104975 14.6427310580 E A'' (2) + 65 44 0.6500851827 17.6897171501 E A' (1) + 66 119 0.6500851828 17.6897171509 E A'' (2) + 67 45 0.6728248818 18.3084958204 A1 A' (1) + 68 46 0.7205332724 19.6067071274 E A' (1) + 69 120 0.7205332724 19.6067071275 E A'' (2) + 70 121 0.7722500721 21.0139927938 A2 A'' (2) + 71 47 0.7796628477 21.2157046718 A1 A' (1) + 72 48 0.7960397222 21.6613420826 E A' (1) + 73 122 0.7960397222 21.6613420826 E A'' (2) + 74 49 0.8286043369 22.5474702991 A1 A' (1) + 75 50 0.8687384494 23.6395750198 E A' (1) + 76 123 0.8687384494 23.6395750198 E A'' (2) + 77 51 0.9097826597 24.7564447644 A1 A' (1) + 78 52 0.9234350350 25.1279447812 E A' (1) + 79 124 0.9234350350 25.1279447814 E A'' (2) + 80 53 0.9919606142 26.9926205915 A1 A' (1) + 81 54 1.0184200734 27.7126190782 A1 A' (1) + 82 55 1.0196484025 27.7460436132 E A' (1) + 83 125 1.0196484025 27.7460436132 E A'' (2) + 84 56 1.1770616194 32.0294750122 A1 A' (1) + 85 57 1.2288471004 33.4386295882 E A' (1) + 86 126 1.2288471004 33.4386295883 E A'' (2) + 87 58 1.2453329167 33.8872314580 E A' (1) + 88 127 1.2453329167 33.8872314580 E A'' (2) + 89 59 1.2816128991 34.8744599676 E A' (1) + 90 128 1.2816128991 34.8744599676 E A'' (2) + 91 129 1.2883696449 35.0583203672 A2 A'' (2) + 92 60 1.2913648382 35.1398237218 A1 A' (1) + 93 61 1.2980382056 35.3214152809 E A' (1) + 94 130 1.2980382056 35.3214152810 E A'' (2) + 95 131 1.3184739343 35.8774997278 A2 A'' (2) + 96 62 1.3282075868 36.1423658783 A1 A' (1) + 97 63 1.3542121210 36.8499852289 E A' (1) + 98 132 1.3542121210 36.8499852290 E A'' (2) + 99 64 1.4070899698 38.2888646456 E A' (1) + 100 133 1.4070899698 38.2888646456 E A'' (2) + 101 65 1.4345733282 39.0367248496 E A' (1) + 102 134 1.4345733282 39.0367248496 E A'' (2) + 103 135 1.4463971212 39.3584666148 A2 A'' (2) + 104 136 1.4812858444 40.3078370370 E A'' (2) + 105 66 1.4812858444 40.3078370370 E A' (1) + 106 67 1.5445874088 42.0303601746 A1 A' (1) + 107 68 1.5662901618 42.6209221075 E A' (1) + 108 137 1.5662901619 42.6209221105 E A'' (2) + 109 69 1.5751356032 42.8616188066 A1 A' (1) + 110 70 1.6860248428 45.8790684206 E A' (1) + 111 138 1.6860248429 45.8790684208 E A'' (2) + 112 71 1.7066489976 46.4402802022 A1 A' (1) + 113 72 1.7877936917 48.6483395841 E A' (1) + 114 139 1.7877936917 48.6483395847 E A'' (2) + 115 73 1.8049952853 49.1164187436 A1 A' (1) + 116 74 2.1035429859 57.2403146883 A1 A' (1) + 117 75 2.1081879738 57.3667112351 E A' (1) + 118 140 2.1081879738 57.3667112351 E A'' (2) + 119 76 2.1199590545 57.6870186255 A1 A' (1) + 120 77 2.1847989763 59.4514025956 E A' (1) + 121 141 2.1847989763 59.4514025956 E A'' (2) + 122 78 2.3103150691 62.8668691206 A1 A' (1) + 123 79 2.3988667502 65.2764828666 E A' (1) + 124 142 2.3988667503 65.2764828669 E A'' (2) + 125 80 2.8451825371 77.4213528613 A1 A' (1) + 126 143 2.9348959893 79.8625800034 A2 A'' (2) + 127 81 2.9353943932 79.8761422634 E A' (1) + 128 144 2.9353943932 79.8761422634 E A'' (2) + 129 82 2.9381628678 79.9514762875 E A' (1) + 130 145 2.9381628678 79.9514762875 E A'' (2) + 131 146 2.9394528057 79.9865772810 E A'' (2) + 132 83 2.9394528057 79.9865772810 E A' (1) + 133 84 2.9527353853 80.3480146477 A1 A' (1) + 134 85 3.0580852488 83.2147301738 A1 A' (1) + 135 86 3.0639261320 83.3736686882 E A' (1) + 136 147 3.0639261320 83.3736686884 E A'' (2) + 137 148 3.2321261811 87.9506247113 A2 A'' (2) + 138 87 3.2948608831 89.6577227403 E A' (1) + 139 149 3.2948608831 89.6577227403 E A'' (2) + 140 88 3.4790262568 94.6691173325 E A' (1) + 141 150 3.4790262568 94.6691173325 E A'' (2) + 142 89 3.4840781956 94.8065875758 A1 A' (1) + 143 90 3.5604118351 96.8837315068 E A' (1) + 144 151 3.5604118351 96.8837315068 E A'' (2) + 145 91 3.7364504762 101.6739864623 E A' (1) + 146 152 3.7364504762 101.6739864623 E A'' (2) + 147 92 3.8273917424 104.1486241257 A1 A' (1) + 148 93 3.8437934256 104.5949366145 E A' (1) + 149 153 3.8437934256 104.5949366145 E A'' (2) + 150 94 3.8449771834 104.6271483031 A1 A' (1) + 151 154 3.9352202730 107.0827876126 A2 A'' (2) + 152 95 4.1584938538 113.1583706219 E A' (1) + 153 155 4.1584938538 113.1583706222 E A'' (2) + 154 96 4.2854709852 116.6135940283 A1 A' (1) + 155 97 4.4911357141 122.2100158178 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.63/ 0.81 seconds. +--executable xvscf finished with status 0 in 0.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919445 AO integrals were read. + 12751655 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7646872 AO integrals were read. + 8129911 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782252 AO integrals were read. + 15822696 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3596302 1 79 1.4812858 1 + 2 -31.9275052 1 80 1.5445874 1 + 3 -27.4136172 1 81 1.5662902 1 + 4 -27.4037969 1 82 1.5751356 1 + 5 -20.6702211 1 83 1.6860248 1 + 6 -20.6657135 1 84 1.7066490 1 + 7 -20.6657131 1 85 1.7877937 1 + 8 -11.3967526 1 86 1.8049953 1 + 9 -11.3949093 1 87 2.1035430 1 + 10 -11.3949091 1 88 2.1081880 1 + 11 -4.1164266 1 89 2.1199591 1 + 12 -2.7055244 1 90 2.1847990 1 + 13 -2.6939679 1 91 2.3103151 1 + 14 -1.5066158 1 92 2.3988668 1 + 15 -1.5035302 1 93 2.8451825 1 + 16 -1.5034902 1 94 2.9353944 1 + 17 -0.8384042 1 95 2.9381629 1 + 18 -0.8062403 1 96 2.9394528 1 + 19 -0.8032484 1 97 2.9527354 1 + 20 -0.7029040 1 98 3.0580852 1 + 21 -0.6547384 1 99 3.0639261 1 + 22 -0.6411114 1 100 3.2948609 1 + 23 -0.6359352 1 101 3.4790263 1 + 24 -0.6298070 1 102 3.4840782 1 + 25 -0.6162961 1 103 3.5604118 1 + 26 -0.5997154 1 104 3.7364505 1 + 27 -0.4910086 1 105 3.8273917 1 + 28 -0.3326196 1 106 3.8437934 1 + 29 -27.4037969 2 107 3.8449772 1 + 30 -20.6657135 2 108 4.1584939 1 + 31 -11.3949093 2 109 4.2854710 1 + 32 -2.6939679 2 110 4.4911357 1 + 33 -1.5034902 2 111 0.1085637 2 + 34 -0.8062403 2 112 0.1139539 2 + 35 -0.6547384 2 113 0.1379990 2 + 36 -0.6411114 2 114 0.1546287 2 + 37 -0.6315928 2 115 0.1924875 2 + 38 -0.6298070 2 116 0.3648583 2 + 39 -0.6162961 2 117 0.3922547 2 + 40 -0.4910086 2 118 0.5381105 2 + 41 -0.3326196 2 119 0.6500852 2 + 42 0.0244488 1 120 0.7205333 2 + 43 0.0880270 1 121 0.7722501 2 + 44 0.1085637 1 122 0.7960397 2 + 45 0.1139539 1 123 0.8687384 2 + 46 0.1323864 1 124 0.9234350 2 + 47 0.1546287 1 125 1.0196484 2 + 48 0.1924875 1 126 1.2288471 2 + 49 0.2548413 1 127 1.2453329 2 + 50 0.3017562 1 128 1.2816129 2 + 51 0.3648583 1 129 1.2883696 2 + 52 0.3922547 1 130 1.2980382 2 + 53 0.3959381 1 131 1.3184739 2 + 54 0.5186911 1 132 1.3542121 2 + 55 0.5367443 1 133 1.4070900 2 + 56 0.5381105 1 134 1.4345733 2 + 57 0.6500852 1 135 1.4463971 2 + 58 0.6728249 1 136 1.4812858 2 + 59 0.7205333 1 137 1.5662902 2 + 60 0.7796628 1 138 1.6860248 2 + 61 0.7960397 1 139 1.7877937 2 + 62 0.8286043 1 140 2.1081880 2 + 63 0.8687384 1 141 2.1847990 2 + 64 0.9097827 1 142 2.3988668 2 + 65 0.9234350 1 143 2.9348960 2 + 66 0.9919606 1 144 2.9353944 2 + 67 1.0184201 1 145 2.9381629 2 + 68 1.0196484 1 146 2.9394528 2 + 69 1.1770616 1 147 3.0639261 2 + 70 1.2288471 1 148 3.2321262 2 + 71 1.2453329 1 149 3.2948609 2 + 72 1.2816129 1 150 3.4790263 2 + 73 1.2913648 1 151 3.5604118 2 + 74 1.2980382 1 152 3.7364505 2 + 75 1.3282076 1 153 3.8437934 2 + 76 1.3542121 1 154 3.9352203 2 + 77 1.4070900 1 155 4.1584939 2 + 78 1.4345733 1 +------------------------------------------------------------------------ + -261.35963022454058 -31.927505206078461 -27.413617232019309 -27.403796854118045 -20.670221120460759 -20.665713492977126 -20.665713105850834 -11.396752616928520 -11.394909327820908 -11.394909112979883 -4.1164265763862637 -2.7055244488457397 -2.6939678849172486 -1.5066158112702868 -1.5035302353655242 -1.5034901679990451 -0.83840416292422526 -0.80624033237797488 -0.80324837131286475 -0.70290401165716598 -0.65473844620246491 -0.64111139962837826 -0.63593515302654757 -0.62980695882260862 -0.61629610788600042 -0.59971542296645930 -0.49100856286001549 -0.33261960780043254 -27.403796854117683 -20.665713492976828 -11.394909327820328 -2.6939678849171180 -1.5034901679986925 -0.80624033237761006 -0.65473844620225696 -0.64111139962884633 -0.63159284074096422 -0.62980695882238003 -0.61629610788579658 -0.49100856286000127 -0.33261960780244793 2.4448774087852679E-002 8.8026985778555958E-002 0.10856369092778130 0.11395387275766465 0.13238643327310026 0.15462873399706240 0.19248749578379254 0.25484131391037113 0.30175617134346128 0.36485825009151474 0.39225466252096158 0.39593805820492656 0.51869106514549856 0.53674427149962045 0.53811049745569473 0.65008518273493487 0.67282488182447309 0.72053327238926679 0.77966284771046435 0.79603972220591890 0.82860433692843483 0.86873844935611888 0.90978265972238259 0.92343503495729351 0.99196061423055548 1.0184200733519364 1.0196484024857229 1.1770616194464587 1.2288471003724570 1.2453329167375293 1.2816128990928009 1.2913648382111256 1.2980382056189588 1.3282075867675174 1.3542121209797402 1.4070899697672781 1.4345733282180813 1.4812858444006161 1.5445874087610094 1.5662901617669920 1.5751356032350856 1.6860248428451003 1.7066489975730177 1.7877936916680406 1.8049952853042539 2.1035429859205643 2.1081879738261695 2.1199590545448919 2.1847989762857303 2.3103150691206396 2.3988667502496752 2.8451825371486734 2.9353943931939503 2.9381628678065392 2.9394528056595890 2.9527353852850182 3.0580852487572527 3.0639261320404274 3.2948608831216957 3.4790262568021011 3.4840781955898068 3.5604118350995924 3.7364504761735660 3.8273917424472672 3.8437934256038311 3.8449771834499806 4.1584938537853118 4.2854709852148716 4.4911357141004480 0.10856369092800545 0.11395387275713513 0.13799895062908285 0.15462873399608409 0.19248749578445479 0.36485825009954320 0.39225466252956687 0.53811049746209705 0.65008518276515059 0.72053327238990472 0.77225007214500840 0.79603972220738817 0.86873844935857891 0.92343503496445001 1.0196484024859882 1.2288471003762220 1.2453329167397518 1.2816128990930189 1.2883696448609567 1.2980382056199071 1.3184739342523528 1.3542121209832119 1.4070899697673489 1.4345733282182032 1.4463971212433240 1.4812858444005872 1.5662901618787144 1.6860248428517672 1.7877936916915549 2.1081879738271514 2.1847989762858266 2.3988667502621395 2.9348959892796906 2.9353943931940254 2.9381628678068830 2.9394528056593177 3.0639261320451414 3.2321261811081823 3.2948608831219106 3.4790262568026074 3.5604118351008536 3.7364504761739648 3.8437934256041877 3.9352202730200307 4.1584938537949299 + @CHECKOUT-I, Total execution time (CPU/WALL): 216.10/ 26.65 seconds. +--executable xvtran finished with status 0 in 26.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774726 + PPPH 15378148 + PPHH 5491205 + PHPH 2842459 + PHHH 2028915 + HHHH 188809 + + TOTAL 36704262 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.80/ 4.20 seconds. +--executable xintprc finished with status 0 in 4.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96550 1.96549 1.96549 + 1.96416 1.95341 1.94249 1.94249 1.94188 1.94188 1.93983 1.93858 + 1.93858 1.93436 1.93319 1.93319 1.91665 1.90722 1.90722 1.87577 + 1.87577 0.12273 0.12273 0.10246 0.10246 0.08676 0.07807 0.07019 + 0.06767 0.06767 0.02770 0.02616 0.02616 0.02403 0.02351 0.02351 + 0.02130 0.01708 0.01708 0.01239 0.01211 0.01211 0.01170 0.01154 + 0.00932 0.00932 0.00931 0.00873 0.00873 0.00832 0.00801 0.00801 + 0.00791 0.00791 0.00789 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00443 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 425.46/ 21.32 seconds. +--executable xdens finished with status 0 in 21.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.58/ 4.71 seconds. +--executable xanti finished with status 0 in 4.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 230.74/ 7.77 seconds. +--executable xbcktrn finished with status 0 in 7.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3631450414 + FE#1 y 0.0000000000 + C #2 x 1.3399975598 + C #2 y -0.0000000000 + C #3 x 0.0052688455 + C #3 y 1.4447405473 + C #3 z -2.5023640317 + C #4 x 0.0026344227 + C #4 y -1.4447405473 + O #5 x -1.6906374814 + O #5 y -0.0000000000 + O #6 x -0.0136055919 + O #6 y -1.7025690735 + O #6 z 2.9489361386 + O #7 x -0.0068027960 + O #7 y 1.7025690735 + + + FE#1 0.3631450414 0.0000000000 0.0000000000 + C #2 1.3399975598 -0.0000000000 0.0000000000 + C #3 1 0.0026344227 0.7223702736 -1.2511820158 + C #3 2 0.0026344227 0.7223702736 1.2511820158 + C #4 0.0026344227 -1.4447405473 0.0000000000 + O #5 -1.6906374814 -0.0000000000 0.0000000000 + O #6 1 -0.0068027960 -0.8512845367 1.4744680693 + O #6 2 -0.0068027960 -0.8512845367 -1.4744680693 + O #7 -0.0068027960 1.7025690735 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -41.6688655757 + FE#1 y -0.0000000005 + C #2 x 4.7435080771 + C #2 y 0.0000000001 + C #3 x -8.4307789372 + C #3 y 2.5938599484 + C #3 z -4.4926972173 + C #4 x -4.2153894685 + C #4 y -2.5938599481 + O #5 x 57.5147817766 + O #5 y -0.0000000000 + O #6 x -5.2955039149 + O #6 y 54.9225634446 + O #6 z -95.1286703679 + O #7 x -2.6477519575 + O #7 y -54.9225634446 + + + FE#1 -41.6688655757 -0.0000000005 0.0000000000 + C #2 4.7435080771 0.0000000001 0.0000000000 + C #3 1 -4.2153894686 1.2969299742 -2.2463486086 + C #3 2 -4.2153894686 1.2969299742 2.2463486086 + C #4 -4.2153894685 -2.5938599481 0.0000000000 + O #5 57.5147817766 -0.0000000000 0.0000000000 + O #6 1 -2.6477519575 27.4612817223 -47.5643351840 + O #6 2 -2.6477519575 27.4612817223 47.5643351840 + O #7 -2.6477519575 -54.9225634446 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1068331023 + FE#1 y -0.0000000000 + C #2 x 0.7102451573 + C #2 y -0.0000000000 + C #3 x -0.0244769171 + C #3 y 0.7103643103 + C #3 z -1.2303870774 + C #4 x -0.0122384586 + C #4 y -0.7103643103 + O #5 x -0.7754931917 + O #5 y 0.0000000000 + O #6 x -0.0032464614 + O #6 y -0.7809466821 + O #6 z 1.3526393314 + O #7 x -0.0016232307 + O #7 y 0.7809466821 + + + FE#1 0.1068331023 -0.0000000000 0.0000000000 + C #2 0.7102451573 -0.0000000000 0.0000000000 + C #3 1 -0.0122384586 0.3551821552 -0.6151935387 + C #3 2 -0.0122384586 0.3551821552 0.6151935387 + C #4 -0.0122384586 -0.7103643103 0.0000000000 + O #5 -0.7754931917 0.0000000000 0.0000000000 + O #6 1 -0.0016232307 -0.3904733411 0.6763196657 + O #6 2 -0.0016232307 -0.3904733411 -0.6763196657 + O #7 -0.0016232307 0.7809466821 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.84164757 -4.68100203 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.65 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.2540083814 + FE#1 y 0.0000000005 + C #2 x 1.9587495483 + C #2 y -0.0000000001 + C #3 x 3.4925090151 + C #3 y 2.5206189243 + C #3 z -4.3658400445 + C #4 x 1.7462545074 + C #4 y -2.5206189246 + O #5 x -33.4279022927 + O #5 y 0.0000000000 + O #6 x 2.6509205603 + O #6 y -31.7875267789 + O #6 z 55.0576114281 + O #7 x 1.3254602801 + O #7 y 31.7875267790 + + + FE#1 22.2540083814 0.0000000005 0.0000000000 + C #2 1.9587495483 -0.0000000001 0.0000000000 + C #3 1 1.7462545075 1.2603094621 -2.1829200222 + C #3 2 1.7462545075 1.2603094621 2.1829200222 + C #4 1.7462545074 -2.5206189246 0.0000000000 + O #5 -33.4279022927 0.0000000000 0.0000000000 + O #6 1 1.3254602801 -15.8937633895 27.5288057140 + O #6 2 1.3254602801 -15.8937633895 -27.5288057140 + O #7 1.3254602801 31.7875267790 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.91 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0025265552 + FE#1 y 0.0000000000 + C #2 x 0.0011921548 + C #2 y 0.0000000000 + C #3 x -0.0003991607 + C #3 y 0.0001907577 + C #3 z -0.0003304021 + C #4 x -0.0001995804 + C #4 y -0.0001907577 + O #5 x 0.0017319909 + O #5 y -0.0000000000 + O #6 x 0.0001341003 + O #6 y -0.0007461283 + O #6 z 0.0012923322 + O #7 x 0.0000670502 + O #7 y 0.0007461283 + + + FE#1 -0.0025265552 0.0000000000 0.0000000000 + C #2 0.0011921548 0.0000000000 0.0000000000 + C #3 1 -0.0001995804 0.0000953789 -0.0001652011 + C #3 2 -0.0001995804 0.0000953789 0.0001652011 + C #4 -0.0001995804 -0.0001907577 0.0000000000 + O #5 0.0017319909 -0.0000000000 0.0000000000 + O #6 1 0.0000670502 -0.0003730642 0.0006461661 + O #6 2 0.0000670502 -0.0003730642 -0.0006461661 + O #7 0.0000670502 0.0007461283 0.0000000000 + + + Molecular gradient norm 0.374E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.43738101 -1.11171182 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 88.53/ 51.09 seconds. +--executable xvdint finished with status 0 in 51.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.002526555160385 0.000000000000203 0.000000000000000 + 0.001192154830297 0.000000000000010 0.000000000000000 + -0.000199580357867 0.000095378872572 -0.000165201053263 + -0.000199580357867 0.000095378872572 0.000165201053263 + -0.000199580357838 -0.000190757744760 0.000000000000000 + 0.001731990913611 -0.000000000000014 0.000000000000000 + 0.000067050163299 -0.000373064170604 0.000646166097996 + 0.000067050163299 -0.000373064170604 -0.000646166097996 + 0.000067050163298 0.000746128340570 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .16828E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.351761936861676 0.001192154830314 + [rFeCE] 3.490901947149108 0.000197591403284 + [aCAxC] 1.605623085259838 0.000504829462689 + [rFeCE] 3.490901947149107 0.000197591403284 + [aCAxC] 1.605623085259838 0.000504829462689 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.490901947149107 0.000197591403284 + [aCAxC] 1.605623085259838 0.000504829462689 + [dnC ] -2.094395102393196 0.000000000000135 + [rFeOA] 5.545393294433702 0.001731990913628 + [aCAxC] 1.605623085259838 0.000504829462689 + [d0 ] 0.000000000000000 -0.000000000000016 + [rFeOE] 5.676992960252050 -0.000747274511383 + [aCAxO] 1.589928226260025 -0.000299540350910 + [d0 ] 0.000000000000000 -0.000000000000016 + [rFeOE] 5.676992960252050 -0.000747274511383 + [aCAxO] 1.589928226260025 -0.000299540350910 + [d0 ] 0.000000000000000 -0.000000000000016 + [rFeOE] 5.676992960252050 -0.000747274511383 + [aCAxO] 1.589928226260025 -0.000299540350910 + [d0 ] -0.000000000000000 -0.000000000000016 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.278638 0.247468 0.081146 -0.912881 -0.012155 + rFeCE 0.247468 1.670564 -0.094160 0.067945 -0.741899 + aCAxC 0.081146 -0.094160 1.162993 0.063484 0.028312 + rFeOA -0.912881 0.067945 0.063484 1.214470 0.158001 + rFeOE -0.012155 -0.741899 0.028312 0.158001 1.655984 + aCAxO -0.138433 0.159223 -0.705759 -0.145011 -0.046445 + + aCAxO + rFeCA -0.138433 + rFeCE 0.159223 + aCAxC -0.705759 + rFeOA -0.145011 + rFeOE -0.046445 + aCAxO 0.775200 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.480325 0.442035 0.225252 0.024171 0.647521 + rFeCE -0.204187 -0.161221 0.652223 0.114680 -0.287813 + aCAxC 0.324441 -0.533176 0.011927 0.758983 0.146794 + rFeOA 0.493556 0.448455 0.238975 0.178252 -0.621130 + rFeOE -0.133448 -0.146645 0.683027 -0.201157 0.274332 + aCAxO 0.600772 -0.521267 -0.009467 -0.581353 -0.123578 + + 6 + rFeCA 0.321383 + rFeCE 0.641040 + aCAxC -0.112759 + rFeOA -0.283910 + rFeOE -0.615174 + aCAxO 0.118413 + The eigenvalues of the Hessian matrix: + 0.12045 0.33164 0.99995 1.69934 2.08398 2.52248 + Gradients along Hessian eigenvectors: + 0.00155 0.00117 0.00004 0.00171 -0.00055 0.00073 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01195. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0011921548 -0.0040654296 1.7736760246 1.7696105951 + rFeCE 0.0001975914 0.0008519683 1.8473057468 1.8481577151 + aCAxC 0.0005048295 -0.0851961581 91.9954262742 91.9102301160 + rFeOA 0.0017319909 -0.0043320704 2.9344957425 2.9301636721 + rFeOE -0.0007472745 0.0008115425 3.0041352862 3.0049468287 + aCAxO -0.0002995404 -0.1771472593 91.0961770934 90.9190298341 +-------------------------------------------------------------------------- + Minimum force: 0.000197591 / RMS force: 0.000945433 + Updating structure... + Rotational constants (in cm-1): + 0.0303192353 0.0392869287 0.0392869287 + Rotational constants (in MHz): + 908.9479347696 1177.7926570276 1177.7926570276 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71545055 0.00000000 -0.00000000 + C 6 2.62862884 0.00000000 -0.00000000 + C 6 -0.83186865 1.74528554 -3.02292323 + C 6 -0.83186865 -3.49057108 0.00000000 + C 6 -0.83186865 1.74528554 3.02292323 + O 8 4.82175631 0.00000000 -0.00000000 + O 8 -0.80653076 2.83889803 -4.91711563 + O 8 -0.80653076 -5.67779607 0.00000000 + O 8 -0.80653076 2.83889803 4.91711563 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76961 0.00000 + C [ 3] 1.84816 2.60101 0.00000 + C [ 4] 1.84816 2.60101 3.19932 0.00000 + C [ 5] 1.84816 2.60101 3.19932 3.19932 0.00000 + O [ 6] 2.93016 1.16055 3.51605 3.51605 3.51605 + O [ 7] 3.00495 3.51167 1.15751 4.24138 4.24138 + O [ 8] 3.00495 3.51167 4.24138 1.15751 4.24138 + O [ 9] 3.00495 3.51167 4.24138 4.24138 1.15751 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23060 0.00000 + O [ 8] 4.23060 5.20405 0.00000 + O [ 9] 4.23060 5.20405 5.20405 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303192353 0.0392869287 0.0392869287 + Rotational constants (in MHz): + 908.9479347696 1177.7926570276 1177.7926570276 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.715450552870486 0.000000000000000 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.628628835494018 0.000000000000001 -0.000000000000002 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.831868649613413 1.745285537885238 -3.022923225332411 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.831868649613411 -3.490571075770476 0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5015623457 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.57/ 0.07 SECONDS. + @TWOEL-I, 11922519 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14787630 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7649303 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34359452. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 54.73/ 19.01 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 55.46/ 19.10 seconds. +--executable xvmol finished with status 0 in 19.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.008 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224979003227645 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225496741737288 0.6443138002D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.225503308290854 0.1928072642D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.225505464962453 0.5224117630D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225507807610711 0.2318502270D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.225507980394241 0.2714236744D-03 + current occupation vector + 28 13 + 28 13 + 6 -1713.225508056073750 0.4135522159D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.225508075498738 0.1594515205D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.225508082686929 0.1014990670D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.225508088963352 0.1603940264D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.225508089513141 0.5027035706D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.225508089586810 0.1063600743D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.225508089598179 0.2155096108D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.225508089618643 0.3876854413D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.225508089623645 0.9753280241D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.225508089634559 0.4611954167D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.225508089645928 0.1369266848D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.225508089637742 0.3666784047D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.225508089640471 0.3032340649D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.225508089626373 0.1984226706D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.225508089622281 0.1086639770D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.225508089624554 0.4603332115D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.225508089638652 0.1732239274D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.225508089639106 0.8569162269D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225508089626828 0.3396766424D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225508089631376 0.4409067333D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225508089630011 0.1170730624D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225508089627283 0.9891696351D-09 + current occupation vector + 28 13 + 28 13 + 28 -1713.225508089623190 0.1953333495D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225508089656387 0.3473978438D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.225508089628647 0.1159642604D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.225508089641380 0.9704028692D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225508089637742 0.5455578211D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225508089623645 0.1017256057D-08 + current occupation vector + 28 13 + 28 13 + 34 -1713.225508089635923 0.2649787056D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999972 + E(SCF)= -1713.225508089626828 0.6432099298D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596416915 -7111.9574153536 A1 A' (1) + 2 2 -31.9275145259 -868.7918387723 A1 A' (1) + 3 3 -27.4136739301 -745.9639917134 A1 A' (1) + 4 98 -27.4037822175 -745.6948245306 E A'' (2) + 5 4 -27.4037822175 -745.6948245306 E A' (1) + 6 5 -20.6696088815 -562.4486520023 A1 A' (1) + 7 6 -20.6658232279 -562.3456391299 A' (1) + 8 99 -20.6658232279 -562.3456391299 A'' (2) + 9 7 -20.6658228451 -562.3456287146 A' (1) + 10 8 -11.3961153077 -310.1040629092 A1 A' (1) + 11 9 -11.3950848685 -310.0760232317 A' (1) + 12 100 -11.3950848685 -310.0760232317 A'' (2) + 13 10 -11.3950846389 -310.0760169836 A' (1) + 14 11 -4.1164135109 -112.0133062774 A1 A' (1) + 15 12 -2.7056553687 -73.6246255860 A1 A' (1) + 16 13 -2.6939063883 -73.3049195748 E A' (1) + 17 101 -2.6939063883 -73.3049195748 E A'' (2) + 18 14 -1.5063455008 -40.9897449564 A1 A' (1) + 19 15 -1.5035451971 -40.9135448181 A1 A' (1) + 20 16 -1.5035292594 -40.9131111318 E A' (1) + 21 102 -1.5035292594 -40.9131111318 E A'' (2) + 22 17 -0.8384572780 -22.8155824563 A1 A' (1) + 23 18 -0.8063241795 -21.9411963936 E A' (1) + 24 103 -0.8063241795 -21.9411963936 E A'' (2) + 25 19 -0.8030173381 -21.8512126641 A1 A' (1) + 26 20 -0.7029289621 -19.1276694917 A1 A' (1) + 27 21 -0.6549107412 -17.8210272719 E A' (1) + 28 104 -0.6549107412 -17.8210272719 E A'' (2) + 29 105 -0.6411122503 -17.4455512455 E A'' (2) + 30 22 -0.6411122503 -17.4455512455 E A' (1) + 31 23 -0.6359332021 -17.3046221788 A1 A' (1) + 32 106 -0.6316237241 -17.1873553213 A2 A'' (2) + 33 24 -0.6297189613 -17.1355240915 E A' (1) + 34 107 -0.6297189613 -17.1355240915 E A'' (2) + 35 25 -0.6161242240 -16.7655924809 E A' (1) + 36 108 -0.6161242240 -16.7655924809 E A'' (2) + 37 26 -0.5996329903 -16.3168431983 A1 A' (1) + 38 27 -0.4907918554 -13.3551253459 E A' (1) + 39 109 -0.4907918554 -13.3551253459 E A'' (2) + 40 110 -0.3327170927 -9.0536923730 E A'' (2) + 41 28 -0.3327170927 -9.0536923730 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0243687237 0.6631066844 A1 A' (1) + 43 30 0.0881866430 2.3996805540 A1 A' (1) + 44 31 0.1084778357 2.9518319772 E A' (1) + 45 111 0.1084778357 2.9518319772 E A'' (2) + 46 32 0.1141576769 3.1063883138 E A' (1) + 47 112 0.1141576769 3.1063883139 E A'' (2) + 48 33 0.1324396486 3.6038660557 A1 A' (1) + 49 113 0.1378697544 3.7516267459 A2 A'' (2) + 50 114 0.1543564921 4.2002536865 E A'' (2) + 51 34 0.1543564921 4.2002536866 E A' (1) + 52 35 0.1930854609 5.2541225052 E A' (1) + 53 115 0.1930854609 5.2541225052 E A'' (2) + 54 36 0.2548506177 6.9348378676 A1 A' (1) + 55 37 0.3019095062 8.2153753252 A1 A' (1) + 56 38 0.3651502854 9.9362444141 E A' (1) + 57 116 0.3651502854 9.9362444146 E A'' (2) + 58 39 0.3914355989 10.6515041575 E A' (1) + 59 117 0.3914355989 10.6515041583 E A'' (2) + 60 40 0.3949876797 10.7481611906 A1 A' (1) + 61 41 0.5188280830 14.1180298859 A1 A' (1) + 62 42 0.5369055903 14.6099438668 A1 A' (1) + 63 43 0.5381532242 14.6438937127 E A' (1) + 64 118 0.5381532243 14.6438937136 E A'' (2) + 65 44 0.6497477310 17.6805346227 E A' (1) + 66 119 0.6497477311 17.6805346247 E A'' (2) + 67 45 0.6740527040 18.3419065604 A1 A' (1) + 68 46 0.7206392388 19.6095906211 E A' (1) + 69 120 0.7206392388 19.6095906212 E A'' (2) + 70 121 0.7720518982 21.0086002066 A2 A'' (2) + 71 47 0.7797849639 21.2190276226 A1 A' (1) + 72 48 0.7962350390 21.6666569221 E A' (1) + 73 122 0.7962350390 21.6666569222 E A'' (2) + 74 49 0.8288473794 22.5540838214 A1 A' (1) + 75 50 0.8688519367 23.6426631682 E A' (1) + 76 123 0.8688519367 23.6426631685 E A'' (2) + 77 51 0.9100262996 24.7630745437 A1 A' (1) + 78 52 0.9233608027 25.1259248179 E A' (1) + 79 124 0.9233608027 25.1259248186 E A'' (2) + 80 53 0.9920359441 26.9946704222 A1 A' (1) + 81 54 1.0193536214 27.7380222118 A1 A' (1) + 82 125 1.0196128616 27.7450764973 E A'' (2) + 83 55 1.0196128616 27.7450764973 E A' (1) + 84 56 1.1776540682 32.0455963627 A1 A' (1) + 85 57 1.2288340089 33.4382733521 E A' (1) + 86 126 1.2288340090 33.4382733525 E A'' (2) + 87 58 1.2449064740 33.8756273606 E A' (1) + 88 127 1.2449064740 33.8756273607 E A'' (2) + 89 59 1.2818814946 34.8817688223 E A' (1) + 90 128 1.2818814946 34.8817688223 E A'' (2) + 91 129 1.2882175581 35.0541818747 A2 A'' (2) + 92 60 1.2898757456 35.0993034522 A1 A' (1) + 93 61 1.2965102832 35.2798383992 E A' (1) + 94 130 1.2965102832 35.2798383993 E A'' (2) + 95 131 1.3184128481 35.8758374890 A2 A'' (2) + 96 62 1.3276611629 36.1274969289 A1 A' (1) + 97 63 1.3548915151 36.8684724825 E A' (1) + 98 132 1.3548915151 36.8684724828 E A'' (2) + 99 64 1.4069917444 38.2861917977 E A' (1) + 100 133 1.4069917444 38.2861917977 E A'' (2) + 101 134 1.4344240802 39.0326636040 E A'' (2) + 102 65 1.4344240802 39.0326636040 E A' (1) + 103 135 1.4461980520 39.3530496661 A2 A'' (2) + 104 66 1.4811895299 40.3052161862 E A' (1) + 105 136 1.4811895299 40.3052161863 E A'' (2) + 106 67 1.5440417276 42.0155114347 A1 A' (1) + 107 68 1.5657280978 42.6056275691 E A' (1) + 108 137 1.5657280982 42.6056275800 E A'' (2) + 109 69 1.5752177862 42.8638551198 A1 A' (1) + 110 70 1.6891925011 45.9652647828 E A' (1) + 111 138 1.6891925011 45.9652647833 E A'' (2) + 112 71 1.7080592850 46.4786560746 A1 A' (1) + 113 72 1.7864634854 48.6121428321 E A' (1) + 114 139 1.7864634855 48.6121428338 E A'' (2) + 115 73 1.8085723031 49.2137543476 A1 A' (1) + 116 74 2.1031523844 57.2296858812 A1 A' (1) + 117 75 2.1080385182 57.3626443395 E A' (1) + 118 140 2.1080385182 57.3626443396 E A'' (2) + 119 76 2.1217742422 57.7364123928 A1 A' (1) + 120 141 2.1851142101 59.4599805451 E A'' (2) + 121 77 2.1851142101 59.4599805452 E A' (1) + 122 78 2.3114622893 62.8980865680 A1 A' (1) + 123 79 2.3976293678 65.2428119786 E A' (1) + 124 142 2.3976293679 65.2428119797 E A'' (2) + 125 80 2.8454569592 77.4288202648 A1 A' (1) + 126 143 2.9347884604 79.8596539934 A2 A'' (2) + 127 81 2.9356306098 79.8825700454 E A' (1) + 128 144 2.9356306098 79.8825700454 E A'' (2) + 129 82 2.9383550368 79.9567054711 E A' (1) + 130 145 2.9383550368 79.9567054711 E A'' (2) + 131 146 2.9394396421 79.9862190820 E A'' (2) + 132 83 2.9394396421 79.9862190821 E A' (1) + 133 84 2.9526832897 80.3465970544 A1 A' (1) + 134 85 3.0595044583 83.2533488284 A1 A' (1) + 135 86 3.0634245838 83.3600208661 E A' (1) + 136 147 3.0634245838 83.3600208662 E A'' (2) + 137 148 3.2321320519 87.9507844633 A2 A'' (2) + 138 87 3.2950263334 89.6622248717 E A' (1) + 139 149 3.2950263334 89.6622248717 E A'' (2) + 140 150 3.4794919471 94.6817894101 E A'' (2) + 141 88 3.4794919471 94.6817894101 E A' (1) + 142 89 3.4843599435 94.8142543259 A1 A' (1) + 143 90 3.5602729735 96.8799528917 E A' (1) + 144 151 3.5602729735 96.8799528918 E A'' (2) + 145 91 3.7358146178 101.6566838760 E A' (1) + 146 152 3.7358146178 101.6566838761 E A'' (2) + 147 92 3.8274871132 104.1512192959 A1 A' (1) + 148 93 3.8446753762 104.6189357106 E A' (1) + 149 153 3.8446753762 104.6189357106 E A'' (2) + 150 94 3.8460123898 104.6553177013 A1 A' (1) + 151 154 3.9339191731 107.0473828831 A2 A'' (2) + 152 95 4.1585590330 113.1601442392 E A' (1) + 153 155 4.1585590330 113.1601442394 E A'' (2) + 154 96 4.2875235944 116.6694483649 A1 A' (1) + 155 97 4.4927633544 122.2543061628 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 85.52/ 10.86 seconds. +--executable xvscf finished with status 0 in 10.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11922519 AO integrals were read. + 7477418 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7649303 AO integrals were read. + 5301318 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14787630 AO integrals were read. + 10289572 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5063455 1 70 2.1031524 1 + 2 -1.5035452 1 71 2.1080385 1 + 3 -1.5035293 1 72 2.1217742 1 + 4 -0.8384573 1 73 2.1851142 1 + 5 -0.8063242 1 74 2.3114623 1 + 6 -0.8030173 1 75 2.3976294 1 + 7 -0.7029290 1 76 2.8454570 1 + 8 -0.6549107 1 77 2.9356306 1 + 9 -0.6411123 1 78 2.9383550 1 + 10 -0.6359332 1 79 2.9394396 1 + 11 -0.6297190 1 80 2.9526833 1 + 12 -0.6161242 1 81 3.0595045 1 + 13 -0.5996330 1 82 3.0634246 1 + 14 -0.4907919 1 83 3.2950263 1 + 15 -0.3327171 1 84 3.4794919 1 + 16 -1.5035293 2 85 3.4843599 1 + 17 -0.8063242 2 86 3.5602730 1 + 18 -0.6549107 2 87 3.7358146 1 + 19 -0.6411123 2 88 3.8274871 1 + 20 -0.6316237 2 89 3.8446754 1 + 21 -0.6297190 2 90 3.8460124 1 + 22 -0.6161242 2 91 4.1585590 1 + 23 -0.4907919 2 92 4.2875236 1 + 24 -0.3327171 2 93 4.4927634 1 + 25 0.0243687 1 94 0.1084778 2 + 26 0.0881866 1 95 0.1141577 2 + 27 0.1084778 1 96 0.1378698 2 + 28 0.1141577 1 97 0.1543565 2 + 29 0.1324396 1 98 0.1930855 2 + 30 0.1543565 1 99 0.3651503 2 + 31 0.1930855 1 100 0.3914356 2 + 32 0.2548506 1 101 0.5381532 2 + 33 0.3019095 1 102 0.6497477 2 + 34 0.3651503 1 103 0.7206392 2 + 35 0.3914356 1 104 0.7720519 2 + 36 0.3949877 1 105 0.7962350 2 + 37 0.5188281 1 106 0.8688519 2 + 38 0.5369056 1 107 0.9233608 2 + 39 0.5381532 1 108 1.0196129 2 + 40 0.6497477 1 109 1.2288340 2 + 41 0.6740527 1 110 1.2449065 2 + 42 0.7206392 1 111 1.2818815 2 + 43 0.7797850 1 112 1.2882176 2 + 44 0.7962350 1 113 1.2965103 2 + 45 0.8288474 1 114 1.3184128 2 + 46 0.8688519 1 115 1.3548915 2 + 47 0.9100263 1 116 1.4069917 2 + 48 0.9233608 1 117 1.4344241 2 + 49 0.9920359 1 118 1.4461981 2 + 50 1.0193536 1 119 1.4811895 2 + 51 1.0196129 1 120 1.5657281 2 + 52 1.1776541 1 121 1.6891925 2 + 53 1.2288340 1 122 1.7864635 2 + 54 1.2449065 1 123 2.1080385 2 + 55 1.2818815 1 124 2.1851142 2 + 56 1.2898757 1 125 2.3976294 2 + 57 1.2965103 1 126 2.9347885 2 + 58 1.3276612 1 127 2.9356306 2 + 59 1.3548915 1 128 2.9383550 2 + 60 1.4069917 1 129 2.9394396 2 + 61 1.4344241 1 130 3.0634246 2 + 62 1.4811895 1 131 3.2321321 2 + 63 1.5440417 1 132 3.2950263 2 + 64 1.5657281 1 133 3.4794919 2 + 65 1.5752178 1 134 3.5602730 2 + 66 1.6891925 1 135 3.7358146 2 + 67 1.7080593 1 136 3.8446754 2 + 68 1.7864635 1 137 3.9339192 2 + 69 1.8085723 1 138 4.1585590 2 +------------------------------------------------------------------------ + -1.5063455008450317 -1.5035451971219511 -1.5035292594432388 -0.83845727800395564 -0.80632417952048296 -0.80301733810706921 -0.70292896213788481 -0.65491074121324466 -0.64111225030585151 -0.63593320208645798 -0.62971896134990291 -0.61612422398605859 -0.59963299029875217 -0.49079185536212122 -0.33271709269156763 -1.5035292594425544 -0.80632417952004531 -0.65491074121303394 -0.64111225030625207 -0.63162372410896173 -0.62971896134956695 -0.61612422398587940 -0.49079185536210118 -0.33271709269408722 2.4368723729243067E-002 8.8186643021574779E-002 0.10847783568326910 0.11415767688753957 0.13243964861023952 0.15435649209100433 0.19308546088790107 0.25485061768661255 0.30190950619403256 0.36515028538040162 0.39143559887993629 0.39498767970123971 0.51882808302569894 0.53690559028310925 0.53815322423977086 0.64974773104232109 0.67405270400058748 0.72063923883960612 0.77978496391244745 0.79623503897769121 0.82884737941655540 0.86885193673207728 0.91002629964328330 0.92336080266679410 0.99203594412596241 1.0193536213880239 1.0196128616282842 1.1776540682114496 1.2288340089336467 1.2449064739790803 1.2818814945760819 1.2898757456119672 1.2965102832383848 1.3276611628994599 1.3548915150878522 1.4069917444071998 1.4344240801802468 1.4811895298994235 1.5440417275778260 1.5657280977879711 1.5752177862369350 1.6891925010614810 1.7080592850180938 1.7864634854292241 1.8085723031477798 2.1031523844254534 2.1080385181560439 2.1217742422020378 2.1851142101489427 2.3114622892706898 2.3976293678120584 2.8454569591942556 2.9356306098493530 2.9383550367770170 2.9394396420893130 2.9526832896835811 3.0595044582852364 3.0634245837744847 3.2950263334176433 3.4794919471136305 3.4843599434895673 3.5602729735426744 3.7358146177909344 3.8274871132031136 3.8446753762100139 3.8460123898486938 4.1585590330276423 4.2875235944418151 4.4927633544274554 0.10847783568503484 0.11415767688885939 0.13786975438861954 0.15435649209032895 0.19308546088911843 0.36515028539947153 0.39143559890845431 0.53815322427128565 0.64974773111537654 0.72063923884081049 0.77205189819827713 0.79623503898040449 0.86885193674235839 0.92336080269350251 1.0196128616282831 1.2288340089509158 1.2449064739843143 1.2818814945764547 1.2882175580502679 1.2965102832397366 1.3184128480946207 1.3548915150987999 1.4069917444078988 1.4344240801795565 1.4461980520276425 1.4811895299034390 1.5657280981917414 1.6891925010813449 1.7864634854927735 2.1080385181590340 2.1851142101487562 2.3976293678526934 2.9347884603827881 2.9356306098496794 2.9383550367772435 2.9394396420892441 3.0634245837796317 3.2321320518867860 3.2950263334178209 3.4794919471127814 3.5602729735442233 3.7358146177916876 3.8446753762107693 3.9339191730741523 4.1585590330331232 + @CHECKOUT-I, Total execution time (CPU/WALL): 157.03/ 21.80 seconds. +--executable xvtran finished with status 0 in 21.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774706 + PPPH 8991831 + PPHH 1877930 + PHPH 988409 + PHHH 412557 + HHHH 22875 + + TOTAL 23068308 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225508089627 a.u. + E2(AA) = -0.273438029002 a.u. + E2(AB) = -1.214806734967 a.u. + E2(TOT) = -1.761682792972 a.u. + Total MP2 energy = -1714.987190882598 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.07777 [ 15 15 30 30]-0.07777 [ 24 15 97 30]-0.05446 +[ 15 24 30 97]-0.05446 [ 23 15 94 30] 0.04310 [ 15 23 30 94] 0.04310 +[ 14 24 27 97] 0.04310 [ 24 14 97 27] 0.04310 [ 24 24 97 95]-0.04288 +[ 24 24 95 97]-0.04288 [ 15 15 30 28]-0.04288 [ 15 15 28 30]-0.04288 +[ 24 23 97 94] 0.03980 [ 23 24 94 97] 0.03980 [ 14 15 27 30] 0.03980 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6863986709. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.49/ 3.09 seconds. +--executable xintprc finished with status 0 in 3.12 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.761682792972 a.u. + The total correlation energy is -1.417156965109 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10006007E+00. + Largest element of DIIS residual : 0.10006007E+00. + The total correlation energy is -1.725644023879 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.87351864E-01. + Largest element of DIIS residual : 0.20182549E-01. + The total correlation energy is -1.599797928335 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.37563463E-01. + Largest element of DIIS residual : 0.17985512E-01. + The total correlation energy is -1.604085102785 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10797828E-01. + Largest element of DIIS residual : 0.75204176E-02. + The total correlation energy is -1.623262971238 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38562513E-02. + Largest element of DIIS residual : 0.35775423E-02. + The total correlation energy is -1.624414176971 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36510235E-02. + Largest element of DIIS residual : 0.25900782E-02. + The total correlation energy is -1.625419227387 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13173609E-02. + Largest element of DIIS residual : 0.85935185E-03. + The total correlation energy is -1.627297918020 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.80311747E-03. + Largest element of DIIS residual : -0.40194469E-03. + The total correlation energy is -1.626792227236 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27265225E-03. + Largest element of DIIS residual : -0.17133714E-03. + The total correlation energy is -1.626716898366 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18642279E-03. + Largest element of DIIS residual : 0.11443730E-03. + The total correlation energy is -1.626891890793 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.83118463E-04. + Largest element of DIIS residual : 0.79008725E-04. + The total correlation energy is -1.626786577810 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51939661E-04. + Largest element of DIIS residual : 0.32893768E-04. + The total correlation energy is -1.626834213371 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27943468E-04. + Largest element of DIIS residual : -0.22301372E-04. + The total correlation energy is -1.626850384640 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12623622E-04. + Largest element of DIIS residual : 0.11987591E-04. + The total correlation energy is -1.626837528484 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13769411E-04. + Largest element of DIIS residual : -0.73263652E-05. + The total correlation energy is -1.626838225009 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.82791582E-05. + Largest element of DIIS residual : 0.44880570E-05. + The total correlation energy is -1.626843800811 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.45238023E-05. + Largest element of DIIS residual : 0.35597975E-05. + The total correlation energy is -1.626837241866 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23617736E-05. + Largest element of DIIS residual : -0.20726855E-05. + The total correlation energy is -1.626840012869 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19853239E-05. + Largest element of DIIS residual : -0.17698565E-05. + The total correlation energy is -1.626839323106 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.99468679E-06. + Largest element of DIIS residual : -0.94597013E-06. + The total correlation energy is -1.626838486128 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.97047990E-06. + Largest element of DIIS residual : -0.61004231E-06. + The total correlation energy is -1.626838247894 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.38578872E-06. + Largest element of DIIS residual : -0.32973780E-06. + The total correlation energy is -1.626838445293 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.22192269E-06. + Largest element of DIIS residual : -0.14449343E-06. + The total correlation energy is -1.626837999047 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.95967571E-07. + Largest element of DIIS residual : 0.15916605E-06. + The total correlation energy is -1.626838199028 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17877785E-06. + Largest element of DIIS residual : -0.79726619E-07. + The total correlation energy is -1.626838093747 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.53215487E-07. + Largest element of DIIS residual : 0.66335348E-07. + The total correlation energy is -1.626838060002 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.71085789E-07. + Largest element of DIIS residual : -0.35315802E-07. + The total correlation energy is -1.626838068373 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.30518194E-07. + Largest element of DIIS residual : 0.30621569E-07. + The total correlation energy is -1.626838094043 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.20446853E-07. + Largest element of DIIS residual : 0.18231157E-07. + The total correlation energy is -1.626838074857 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16652982E-07. + Largest element of DIIS residual : 0.19511793E-07. + The total correlation energy is -1.626838095377 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.81626891E-08. + Largest element of DIIS residual : 0.74074824E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.626838090931 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11301 [ 14 27 ] 0.11301 [ 13 33 ] 0.08131 +[ 13 25 ] 0.07008 [ 13 32 ]-0.06643 [ 14 28 ]-0.06397 +[ 23 95 ]-0.06397 [ 10 32 ] 0.05067 [ 20 96 ] 0.05032 +[ 18 94 ]-0.04925 [ 8 27 ]-0.04925 [ 13 36 ] 0.04607 +[ 8 28 ] 0.04407 [ 18 95 ] 0.04407 [ 10 33 ]-0.04395 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3072726538. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 97 97]-0.05817 [ 15 15 30 30]-0.05817 [ 23 23 94 94]-0.03487 +[ 14 14 27 27]-0.03487 [ 24 24 97 95]-0.03036 [ 24 24 95 97]-0.03036 +[ 15 15 30 28]-0.03036 [ 15 15 28 30]-0.03036 [ 23 15 94 30] 0.02939 +[ 15 23 30 94] 0.02939 [ 24 14 97 27] 0.02939 [ 14 24 27 97] 0.02939 +[ 20 20 96 96]-0.02853 [ 24 15 97 30]-0.02829 [ 15 24 30 97]-0.02829 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805318463. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.761682792972 -1714.987190882598 DIIS + 1 -1.417156965109 -1714.642665054736 DIIS + 2 -1.725644023879 -1714.951152113506 DIIS + 3 -1.599797928335 -1714.825306017962 DIIS + 4 -1.604085102785 -1714.829593192412 DIIS + 5 -1.623262971238 -1714.848771060865 DIIS + 6 -1.624414176971 -1714.849922266598 DIIS + 7 -1.625419227387 -1714.850927317014 DIIS + 8 -1.627297918020 -1714.852806007647 DIIS + 9 -1.626792227236 -1714.852300316863 DIIS + 10 -1.626716898366 -1714.852224987992 DIIS + 11 -1.626891890793 -1714.852399980420 DIIS + 12 -1.626786577810 -1714.852294667437 DIIS + 13 -1.626834213371 -1714.852342302998 DIIS + 14 -1.626850384640 -1714.852358474267 DIIS + 15 -1.626837528484 -1714.852345618111 DIIS + 16 -1.626838225009 -1714.852346314636 DIIS + 17 -1.626843800811 -1714.852351890438 DIIS + 18 -1.626837241866 -1714.852345331493 DIIS + 19 -1.626840012869 -1714.852348102496 DIIS + 20 -1.626839323106 -1714.852347412733 DIIS + 21 -1.626838486128 -1714.852346575755 DIIS + 22 -1.626838247894 -1714.852346337521 DIIS + 23 -1.626838445293 -1714.852346534920 DIIS + 24 -1.626837999047 -1714.852346088673 DIIS + 25 -1.626838199028 -1714.852346288655 DIIS + 26 -1.626838093747 -1714.852346183374 DIIS + 27 -1.626838060002 -1714.852346149629 DIIS + 28 -1.626838068373 -1714.852346158000 DIIS + 29 -1.626838094043 -1714.852346183670 DIIS + 30 -1.626838074857 -1714.852346164484 DIIS + 31 -1.626838090931 -1714.852346180558 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852346180558 + E(CCSD + T(CCSD)) = -1714.982779547620 + E(CCSD(T)) = -1714.949086566410 + @CHECKOUT-I, Total execution time (CPU/WALL): 29060.42/ 929.42 seconds. +--executable xvcc finished with status 0 in 929.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.64070977E-01. + Largest element of DIIS residual : -0.64070977E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59067309E-01. + Largest element of DIIS residual : -0.73868986E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.72574807E-02. + Largest element of DIIS residual : 0.23937970E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17090398E-02. + Largest element of DIIS residual : -0.17944672E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.70788939E-03. + Largest element of DIIS residual : 0.57070217E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.46263798E-03. + Largest element of DIIS residual : -0.43288921E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20245639E-03. + Largest element of DIIS residual : -0.15244032E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.87997127E-04. + Largest element of DIIS residual : 0.81988205E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51020765E-04. + Largest element of DIIS residual : -0.50434783E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27380109E-04. + Largest element of DIIS residual : 0.26985216E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19559820E-04. + Largest element of DIIS residual : -0.14604977E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.75151143E-05. + Largest element of DIIS residual : -0.44133829E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59482892E-05. + Largest element of DIIS residual : -0.45300419E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30729398E-05. + Largest element of DIIS residual : -0.38061072E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18048984E-05. + Largest element of DIIS residual : -0.14022373E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14178111E-05. + Largest element of DIIS residual : -0.94636257E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55120610E-06. + Largest element of DIIS residual : -0.38437782E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33787311E-06. + Largest element of DIIS residual : -0.30810518E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21366766E-06. + Largest element of DIIS residual : -0.15483966E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19033006E-06. + Largest element of DIIS residual : 0.15453598E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.54512601E-07. + Largest element of DIIS residual : -0.48013746E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.32081054E-07. + Largest element of DIIS residual : 0.18048204E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.17271261E-07. + Largest element of DIIS residual : -0.14808241E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.92090012E-08. + Largest element of DIIS residual : -0.90158438E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2103.61/ 73.07 seconds. +--executable xlambda finished with status 0 in 73.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225508089626828 0.0000000000D+00 + + + calling reload -8918295985566 -8918295985721 -8918295955077 -8918295931052 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999972 + E(SCF)= -1713.225508089626828 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3596416915 -7111.9574153536 A1 A' (1) + 2 2 -31.9275145259 -868.7918387723 A1 A' (1) + 3 3 -27.4136739301 -745.9639917134 A1 A' (1) + 4 98 -27.4037822175 -745.6948245306 E A'' (2) + 5 4 -27.4037822175 -745.6948245306 E A' (1) + 6 5 -20.6696088815 -562.4486520023 A1 A' (1) + 7 6 -20.6658232279 -562.3456391299 A' (1) + 8 99 -20.6658232279 -562.3456391299 A'' (2) + 9 7 -20.6658228451 -562.3456287146 A' (1) + 10 8 -11.3961153077 -310.1040629092 A1 A' (1) + 11 9 -11.3950848685 -310.0760232317 A' (1) + 12 100 -11.3950848685 -310.0760232317 A'' (2) + 13 10 -11.3950846389 -310.0760169836 A' (1) + 14 11 -4.1164135109 -112.0133062774 A1 A' (1) + 15 12 -2.7056553687 -73.6246255860 A1 A' (1) + 16 13 -2.6939063883 -73.3049195748 E A' (1) + 17 101 -2.6939063883 -73.3049195748 E A'' (2) + 18 14 -1.5063455008 -40.9897449564 A1 A' (1) + 19 15 -1.5035451971 -40.9135448181 A1 A' (1) + 20 16 -1.5035292594 -40.9131111318 E A' (1) + 21 102 -1.5035292594 -40.9131111318 E A'' (2) + 22 17 -0.8384572780 -22.8155824563 A1 A' (1) + 23 18 -0.8063241795 -21.9411963936 E A' (1) + 24 103 -0.8063241795 -21.9411963936 E A'' (2) + 25 19 -0.8030173381 -21.8512126641 A1 A' (1) + 26 20 -0.7029289621 -19.1276694917 A1 A' (1) + 27 21 -0.6549107412 -17.8210272719 E A' (1) + 28 104 -0.6549107412 -17.8210272719 E A'' (2) + 29 105 -0.6411122503 -17.4455512455 E A'' (2) + 30 22 -0.6411122503 -17.4455512455 E A' (1) + 31 23 -0.6359332021 -17.3046221788 A1 A' (1) + 32 106 -0.6316237241 -17.1873553213 A2 A'' (2) + 33 24 -0.6297189613 -17.1355240915 E A' (1) + 34 107 -0.6297189613 -17.1355240915 E A'' (2) + 35 25 -0.6161242240 -16.7655924809 E A' (1) + 36 108 -0.6161242240 -16.7655924809 E A'' (2) + 37 26 -0.5996329903 -16.3168431983 A1 A' (1) + 38 27 -0.4907918554 -13.3551253459 E A' (1) + 39 109 -0.4907918554 -13.3551253459 E A'' (2) + 40 110 -0.3327170927 -9.0536923730 E A'' (2) + 41 28 -0.3327170927 -9.0536923730 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0243687237 0.6631066844 A1 A' (1) + 43 30 0.0881866430 2.3996805540 A1 A' (1) + 44 31 0.1084778357 2.9518319772 E A' (1) + 45 111 0.1084778357 2.9518319772 E A'' (2) + 46 32 0.1141576769 3.1063883138 E A' (1) + 47 112 0.1141576769 3.1063883139 E A'' (2) + 48 33 0.1324396486 3.6038660557 A1 A' (1) + 49 113 0.1378697544 3.7516267459 A2 A'' (2) + 50 114 0.1543564921 4.2002536865 E A'' (2) + 51 34 0.1543564921 4.2002536866 E A' (1) + 52 35 0.1930854609 5.2541225052 E A' (1) + 53 115 0.1930854609 5.2541225052 E A'' (2) + 54 36 0.2548506177 6.9348378676 A1 A' (1) + 55 37 0.3019095062 8.2153753252 A1 A' (1) + 56 38 0.3651502854 9.9362444141 E A' (1) + 57 116 0.3651502854 9.9362444146 E A'' (2) + 58 39 0.3914355989 10.6515041575 E A' (1) + 59 117 0.3914355989 10.6515041583 E A'' (2) + 60 40 0.3949876797 10.7481611906 A1 A' (1) + 61 41 0.5188280830 14.1180298859 A1 A' (1) + 62 42 0.5369055903 14.6099438668 A1 A' (1) + 63 43 0.5381532242 14.6438937127 E A' (1) + 64 118 0.5381532243 14.6438937136 E A'' (2) + 65 44 0.6497477310 17.6805346227 E A' (1) + 66 119 0.6497477311 17.6805346247 E A'' (2) + 67 45 0.6740527040 18.3419065604 A1 A' (1) + 68 46 0.7206392388 19.6095906211 E A' (1) + 69 120 0.7206392388 19.6095906212 E A'' (2) + 70 121 0.7720518982 21.0086002066 A2 A'' (2) + 71 47 0.7797849639 21.2190276226 A1 A' (1) + 72 48 0.7962350390 21.6666569221 E A' (1) + 73 122 0.7962350390 21.6666569222 E A'' (2) + 74 49 0.8288473794 22.5540838214 A1 A' (1) + 75 50 0.8688519367 23.6426631682 E A' (1) + 76 123 0.8688519367 23.6426631685 E A'' (2) + 77 51 0.9100262996 24.7630745437 A1 A' (1) + 78 52 0.9233608027 25.1259248179 E A' (1) + 79 124 0.9233608027 25.1259248186 E A'' (2) + 80 53 0.9920359441 26.9946704222 A1 A' (1) + 81 54 1.0193536214 27.7380222118 A1 A' (1) + 82 125 1.0196128616 27.7450764973 E A'' (2) + 83 55 1.0196128616 27.7450764973 E A' (1) + 84 56 1.1776540682 32.0455963627 A1 A' (1) + 85 57 1.2288340089 33.4382733521 E A' (1) + 86 126 1.2288340090 33.4382733525 E A'' (2) + 87 58 1.2449064740 33.8756273606 E A' (1) + 88 127 1.2449064740 33.8756273607 E A'' (2) + 89 59 1.2818814946 34.8817688223 E A' (1) + 90 128 1.2818814946 34.8817688223 E A'' (2) + 91 129 1.2882175581 35.0541818747 A2 A'' (2) + 92 60 1.2898757456 35.0993034522 A1 A' (1) + 93 61 1.2965102832 35.2798383992 E A' (1) + 94 130 1.2965102832 35.2798383993 E A'' (2) + 95 131 1.3184128481 35.8758374890 A2 A'' (2) + 96 62 1.3276611629 36.1274969289 A1 A' (1) + 97 63 1.3548915151 36.8684724825 E A' (1) + 98 132 1.3548915151 36.8684724828 E A'' (2) + 99 64 1.4069917444 38.2861917977 E A' (1) + 100 133 1.4069917444 38.2861917977 E A'' (2) + 101 134 1.4344240802 39.0326636040 E A'' (2) + 102 65 1.4344240802 39.0326636040 E A' (1) + 103 135 1.4461980520 39.3530496661 A2 A'' (2) + 104 66 1.4811895299 40.3052161862 E A' (1) + 105 136 1.4811895299 40.3052161863 E A'' (2) + 106 67 1.5440417276 42.0155114347 A1 A' (1) + 107 68 1.5657280978 42.6056275691 E A' (1) + 108 137 1.5657280982 42.6056275800 E A'' (2) + 109 69 1.5752177862 42.8638551198 A1 A' (1) + 110 70 1.6891925011 45.9652647828 E A' (1) + 111 138 1.6891925011 45.9652647833 E A'' (2) + 112 71 1.7080592850 46.4786560746 A1 A' (1) + 113 72 1.7864634854 48.6121428321 E A' (1) + 114 139 1.7864634855 48.6121428338 E A'' (2) + 115 73 1.8085723031 49.2137543476 A1 A' (1) + 116 74 2.1031523844 57.2296858812 A1 A' (1) + 117 75 2.1080385182 57.3626443395 E A' (1) + 118 140 2.1080385182 57.3626443396 E A'' (2) + 119 76 2.1217742422 57.7364123928 A1 A' (1) + 120 141 2.1851142101 59.4599805451 E A'' (2) + 121 77 2.1851142101 59.4599805452 E A' (1) + 122 78 2.3114622893 62.8980865680 A1 A' (1) + 123 79 2.3976293678 65.2428119786 E A' (1) + 124 142 2.3976293679 65.2428119797 E A'' (2) + 125 80 2.8454569592 77.4288202648 A1 A' (1) + 126 143 2.9347884604 79.8596539934 A2 A'' (2) + 127 81 2.9356306098 79.8825700454 E A' (1) + 128 144 2.9356306098 79.8825700454 E A'' (2) + 129 82 2.9383550368 79.9567054711 E A' (1) + 130 145 2.9383550368 79.9567054711 E A'' (2) + 131 146 2.9394396421 79.9862190820 E A'' (2) + 132 83 2.9394396421 79.9862190821 E A' (1) + 133 84 2.9526832897 80.3465970544 A1 A' (1) + 134 85 3.0595044583 83.2533488284 A1 A' (1) + 135 86 3.0634245838 83.3600208661 E A' (1) + 136 147 3.0634245838 83.3600208662 E A'' (2) + 137 148 3.2321320519 87.9507844633 A2 A'' (2) + 138 87 3.2950263334 89.6622248717 E A' (1) + 139 149 3.2950263334 89.6622248717 E A'' (2) + 140 150 3.4794919471 94.6817894101 E A'' (2) + 141 88 3.4794919471 94.6817894101 E A' (1) + 142 89 3.4843599435 94.8142543259 A1 A' (1) + 143 90 3.5602729735 96.8799528917 E A' (1) + 144 151 3.5602729735 96.8799528918 E A'' (2) + 145 91 3.7358146178 101.6566838760 E A' (1) + 146 152 3.7358146178 101.6566838761 E A'' (2) + 147 92 3.8274871132 104.1512192959 A1 A' (1) + 148 93 3.8446753762 104.6189357106 E A' (1) + 149 153 3.8446753762 104.6189357106 E A'' (2) + 150 94 3.8460123898 104.6553177013 A1 A' (1) + 151 154 3.9339191731 107.0473828831 A2 A'' (2) + 152 95 4.1585590330 113.1601442392 E A' (1) + 153 155 4.1585590330 113.1601442394 E A'' (2) + 154 96 4.2875235944 116.6694483649 A1 A' (1) + 155 97 4.4927633544 122.2543061628 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.04/ 0.71 seconds. +--executable xvscf finished with status 0 in 0.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11922519 AO integrals were read. + 12753072 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7649303 AO integrals were read. + 8130077 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14787630 AO integrals were read. + 15823677 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3596417 1 79 1.4811895 1 + 2 -31.9275145 1 80 1.5440417 1 + 3 -27.4136739 1 81 1.5657281 1 + 4 -27.4037822 1 82 1.5752178 1 + 5 -20.6696089 1 83 1.6891925 1 + 6 -20.6658232 1 84 1.7080593 1 + 7 -20.6658228 1 85 1.7864635 1 + 8 -11.3961153 1 86 1.8085723 1 + 9 -11.3950849 1 87 2.1031524 1 + 10 -11.3950846 1 88 2.1080385 1 + 11 -4.1164135 1 89 2.1217742 1 + 12 -2.7056554 1 90 2.1851142 1 + 13 -2.6939064 1 91 2.3114623 1 + 14 -1.5063455 1 92 2.3976294 1 + 15 -1.5035452 1 93 2.8454570 1 + 16 -1.5035293 1 94 2.9356306 1 + 17 -0.8384573 1 95 2.9383550 1 + 18 -0.8063242 1 96 2.9394396 1 + 19 -0.8030173 1 97 2.9526833 1 + 20 -0.7029290 1 98 3.0595045 1 + 21 -0.6549107 1 99 3.0634246 1 + 22 -0.6411123 1 100 3.2950263 1 + 23 -0.6359332 1 101 3.4794919 1 + 24 -0.6297190 1 102 3.4843599 1 + 25 -0.6161242 1 103 3.5602730 1 + 26 -0.5996330 1 104 3.7358146 1 + 27 -0.4907919 1 105 3.8274871 1 + 28 -0.3327171 1 106 3.8446754 1 + 29 -27.4037822 2 107 3.8460124 1 + 30 -20.6658232 2 108 4.1585590 1 + 31 -11.3950849 2 109 4.2875236 1 + 32 -2.6939064 2 110 4.4927634 1 + 33 -1.5035293 2 111 0.1084778 2 + 34 -0.8063242 2 112 0.1141577 2 + 35 -0.6549107 2 113 0.1378698 2 + 36 -0.6411123 2 114 0.1543565 2 + 37 -0.6316237 2 115 0.1930855 2 + 38 -0.6297190 2 116 0.3651503 2 + 39 -0.6161242 2 117 0.3914356 2 + 40 -0.4907919 2 118 0.5381532 2 + 41 -0.3327171 2 119 0.6497477 2 + 42 0.0243687 1 120 0.7206392 2 + 43 0.0881866 1 121 0.7720519 2 + 44 0.1084778 1 122 0.7962350 2 + 45 0.1141577 1 123 0.8688519 2 + 46 0.1324396 1 124 0.9233608 2 + 47 0.1543565 1 125 1.0196129 2 + 48 0.1930855 1 126 1.2288340 2 + 49 0.2548506 1 127 1.2449065 2 + 50 0.3019095 1 128 1.2818815 2 + 51 0.3651503 1 129 1.2882176 2 + 52 0.3914356 1 130 1.2965103 2 + 53 0.3949877 1 131 1.3184128 2 + 54 0.5188281 1 132 1.3548915 2 + 55 0.5369056 1 133 1.4069917 2 + 56 0.5381532 1 134 1.4344241 2 + 57 0.6497477 1 135 1.4461981 2 + 58 0.6740527 1 136 1.4811895 2 + 59 0.7206392 1 137 1.5657281 2 + 60 0.7797850 1 138 1.6891925 2 + 61 0.7962350 1 139 1.7864635 2 + 62 0.8288474 1 140 2.1080385 2 + 63 0.8688519 1 141 2.1851142 2 + 64 0.9100263 1 142 2.3976294 2 + 65 0.9233608 1 143 2.9347885 2 + 66 0.9920359 1 144 2.9356306 2 + 67 1.0193536 1 145 2.9383550 2 + 68 1.0196129 1 146 2.9394396 2 + 69 1.1776541 1 147 3.0634246 2 + 70 1.2288340 1 148 3.2321321 2 + 71 1.2449065 1 149 3.2950263 2 + 72 1.2818815 1 150 3.4794919 2 + 73 1.2898757 1 151 3.5602730 2 + 74 1.2965103 1 152 3.7358146 2 + 75 1.3276612 1 153 3.8446754 2 + 76 1.3548915 1 154 3.9339192 2 + 77 1.4069917 1 155 4.1585590 2 + 78 1.4344241 1 +------------------------------------------------------------------------ + -261.35964169148565 -31.927514525860659 -27.413673930057623 -27.403782217502229 -20.669608881490824 -20.665823227859324 -20.665822845104000 -11.396115307727550 -11.395084868477813 -11.395084638864592 -4.1164135108747049 -2.7056553687006888 -2.6939063882659120 -1.5063455008450317 -1.5035451971219511 -1.5035292594432388 -0.83845727800395564 -0.80632417952048296 -0.80301733810706921 -0.70292896213788481 -0.65491074121324466 -0.64111225030585151 -0.63593320208645798 -0.62971896134990291 -0.61612422398605859 -0.59963299029875217 -0.49079185536212122 -0.33271709269156763 -27.403782217503291 -20.665823227858660 -11.395084868476948 -2.6939063882657095 -1.5035292594425544 -0.80632417952004531 -0.65491074121303394 -0.64111225030625207 -0.63162372410896173 -0.62971896134956695 -0.61612422398587940 -0.49079185536210118 -0.33271709269408722 2.4368723729243067E-002 8.8186643021574779E-002 0.10847783568326910 0.11415767688753957 0.13243964861023952 0.15435649209100433 0.19308546088790107 0.25485061768661255 0.30190950619403256 0.36515028538040162 0.39143559887993629 0.39498767970123971 0.51882808302569894 0.53690559028310925 0.53815322423977086 0.64974773104232109 0.67405270400058748 0.72063923883960612 0.77978496391244745 0.79623503897769121 0.82884737941655540 0.86885193673207728 0.91002629964328330 0.92336080266679410 0.99203594412596241 1.0193536213880239 1.0196128616282842 1.1776540682114496 1.2288340089336467 1.2449064739790803 1.2818814945760819 1.2898757456119672 1.2965102832383848 1.3276611628994599 1.3548915150878522 1.4069917444071998 1.4344240801802468 1.4811895298994235 1.5440417275778260 1.5657280977879711 1.5752177862369350 1.6891925010614810 1.7080592850180938 1.7864634854292241 1.8085723031477798 2.1031523844254534 2.1080385181560439 2.1217742422020378 2.1851142101489427 2.3114622892706898 2.3976293678120584 2.8454569591942556 2.9356306098493530 2.9383550367770170 2.9394396420893130 2.9526832896835811 3.0595044582852364 3.0634245837744847 3.2950263334176433 3.4794919471136305 3.4843599434895673 3.5602729735426744 3.7358146177909344 3.8274871132031136 3.8446753762100139 3.8460123898486938 4.1585590330276423 4.2875235944418151 4.4927633544274554 0.10847783568503484 0.11415767688885939 0.13786975438861954 0.15435649209032895 0.19308546088911843 0.36515028539947153 0.39143559890845431 0.53815322427128565 0.64974773111537654 0.72063923884081049 0.77205189819827713 0.79623503898040449 0.86885193674235839 0.92336080269350251 1.0196128616282831 1.2288340089509158 1.2449064739843143 1.2818814945764547 1.2882175580502679 1.2965102832397366 1.3184128480946207 1.3548915150987999 1.4069917444078988 1.4344240801795565 1.4461980520276425 1.4811895299034390 1.5657280981917414 1.6891925010813449 1.7864634854927735 2.1080385181590340 2.1851142101487562 2.3976293678526934 2.9347884603827881 2.9356306098496794 2.9383550367772435 2.9394396420892441 3.0634245837796317 3.2321320518867860 3.2950263334178209 3.4794919471127814 3.5602729735442233 3.7358146177916876 3.8446753762107693 3.9339191730741523 4.1585590330331232 + @CHECKOUT-I, Total execution time (CPU/WALL): 216.92/ 26.78 seconds. +--executable xvtran finished with status 0 in 26.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774706 + PPPH 15378702 + PPHH 5492165 + PHPH 2842626 + PHHH 2029760 + HHHH 188867 + + TOTAL 36706826 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.60/ 4.28 seconds. +--executable xintprc finished with status 0 in 4.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.51/ 2.51 seconds. +--executable xfillfc finished with status 0 in 2.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96550 1.96548 1.96548 + 1.96416 1.95340 1.94253 1.94253 1.94189 1.94189 1.93980 1.93857 + 1.93857 1.93435 1.93319 1.93319 1.91662 1.90716 1.90716 1.87575 + 1.87575 0.12281 0.12281 0.10250 0.10250 0.08690 0.07808 0.07012 + 0.06762 0.06762 0.02769 0.02616 0.02616 0.02401 0.02353 0.02353 + 0.02129 0.01705 0.01705 0.01237 0.01211 0.01211 0.01170 0.01154 + 0.00933 0.00933 0.00930 0.00874 0.00874 0.00832 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00519 0.00519 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00443 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00197 0.00197 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 437.77/ 23.82 seconds. +--executable xdens finished with status 0 in 23.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.14/ 4.78 seconds. +--executable xanti finished with status 0 in 4.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.81/ 8.43 seconds. +--executable xbcktrn finished with status 0 in 8.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3679004440 + FE#1 y 0.0000000000 + C #2 x 1.3364908761 + C #2 y -0.0000000000 + C #3 x 0.0238978070 + C #3 y 1.4450295049 + C #3 z -2.5028645210 + C #4 x 0.0119489035 + C #4 y -1.4450295049 + O #5 x -1.6909456260 + O #5 y 0.0000000000 + O #6 x -0.0328616031 + O #6 y -1.7022791030 + O #6 z 2.9484338951 + O #7 x -0.0164308015 + O #7 y 1.7022791030 + + + FE#1 0.3679004440 0.0000000000 0.0000000000 + C #2 1.3364908761 -0.0000000000 0.0000000000 + C #3 1 0.0119489035 0.7225147524 -1.2514322605 + C #3 2 0.0119489035 0.7225147524 1.2514322605 + C #4 0.0119489035 -1.4450295049 0.0000000000 + O #5 -1.6909456260 0.0000000000 0.0000000000 + O #6 1 -0.0164308015 -0.8511395515 1.4742169475 + O #6 2 -0.0164308015 -0.8511395515 -1.4742169475 + O #7 -0.0164308015 1.7022791030 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.0506335976 + FE#1 y -0.0000000012 + C #2 x 4.8412115425 + C #2 y 0.0000000001 + C #3 x -8.7595872364 + C #3 y 2.5879018423 + C #3 z -4.4823774727 + C #4 x -4.3797936180 + C #4 y -2.5879018410 + O #5 x 57.5844894055 + O #5 y -0.0000000000 + O #6 x -4.8237909973 + O #6 y 54.9297434868 + O #6 z -95.1411065660 + O #7 x -2.4118954986 + O #7 y -54.9297434870 + + + FE#1 -42.0506335976 -0.0000000012 0.0000000000 + C #2 4.8412115425 0.0000000001 0.0000000000 + C #3 1 -4.3797936182 1.2939509211 -2.2411887363 + C #3 2 -4.3797936182 1.2939509211 2.2411887363 + C #4 -4.3797936180 -2.5879018410 0.0000000000 + O #5 57.5844894055 -0.0000000000 0.0000000000 + O #6 1 -2.4118954986 27.4648717434 -47.5705532830 + O #6 2 -2.4118954986 27.4648717434 47.5705532830 + O #7 -2.4118954986 -54.9297434870 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1068136514 + FE#1 y -0.0000000000 + C #2 x 0.7094944371 + C #2 y 0.0000000000 + C #3 x -0.0156022532 + C #3 y 0.7103725072 + C #3 z -1.2304012748 + C #4 x -0.0078011266 + C #4 y -0.7103725072 + O #5 x -0.7748627832 + O #5 y -0.0000000000 + O #6 x -0.0120279503 + O #6 y -0.7809691178 + O #6 z 1.3526781911 + O #7 x -0.0060139752 + O #7 y 0.7809691178 + + + FE#1 0.1068136514 -0.0000000000 0.0000000000 + C #2 0.7094944371 0.0000000000 0.0000000000 + C #3 1 -0.0078011266 0.3551862536 -0.6152006374 + C #3 2 -0.0078011266 0.3551862536 0.6152006374 + C #4 -0.0078011266 -0.7103725072 0.0000000000 + O #5 -0.7748627832 -0.0000000000 0.0000000000 + O #6 1 -0.0060139752 -0.3904845589 0.6763390955 + O #6 2 -0.0060139752 -0.3904845589 -0.6763390955 + O #7 -0.0060139752 0.7809691178 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85906073 -4.72526187 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.59 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4303759005 + FE#1 y 0.0000000012 + C #2 x 1.9237937168 + C #2 y -0.0000000001 + C #3 x 3.7077678144 + C #3 y 2.5230861750 + C #3 z -4.3701134500 + C #4 x 1.8538839070 + C #4 y -2.5230861762 + O #5 x -33.4641867910 + O #5 y 0.0000000000 + O #6 x 2.3655769682 + O #6 y -31.7918902158 + O #6 z 55.0651691224 + O #7 x 1.1827884841 + O #7 y 31.7918902159 + + + FE#1 22.4303759005 0.0000000012 0.0000000000 + C #2 1.9237937168 -0.0000000001 0.0000000000 + C #3 1 1.8538839072 1.2615430875 -2.1850567250 + C #3 2 1.8538839072 1.2615430875 2.1850567250 + C #4 1.8538839070 -2.5230861762 0.0000000000 + O #5 -33.4641867910 0.0000000000 0.0000000000 + O #6 1 1.1827884841 -15.8959451079 27.5325845612 + O #6 2 1.1827884841 -15.8959451079 -27.5325845612 + O #7 1.1827884841 31.7918902159 0.0000000000 + + + Evaluation of 2e integral derivatives required 85.39 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0010279533 + FE#1 y 0.0000000000 + C #2 x 0.0007000422 + C #2 y 0.0000000000 + C #3 x -0.0005300713 + C #3 y 0.0002631447 + C #3 z -0.0004557799 + C #4 x -0.0002650356 + C #4 y -0.0002631447 + O #5 x 0.0007040750 + O #5 y -0.0000000000 + O #6 x 0.0002792953 + O #6 y -0.0004917541 + O #6 z 0.0008517431 + O #7 x 0.0001396477 + O #7 y 0.0004917541 + + + FE#1 -0.0010279533 0.0000000000 0.0000000000 + C #2 0.0007000422 0.0000000000 0.0000000000 + C #3 1 -0.0002650356 0.0001315723 -0.0002278900 + C #3 2 -0.0002650356 0.0001315723 0.0002278900 + C #4 -0.0002650356 -0.0002631447 0.0000000000 + O #5 0.0007040750 -0.0000000000 0.0000000000 + O #6 1 0.0001396477 -0.0002458771 0.0004258716 + O #6 2 0.0001396477 -0.0002458771 -0.0004258716 + O #7 0.0001396477 0.0004917541 0.0000000000 + + + Molecular gradient norm 0.201E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.44532553 -1.13190480 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 87.93/ 51.35 seconds. +--executable xvdint finished with status 0 in 51.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 9. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.001027953273734 0.000000000000364 0.000000000000000 + 0.000700042151916 0.000000000000094 0.000000000000000 + -0.000265035634580 0.000131572331016 -0.000227889962302 + -0.000265035634580 0.000131572331016 0.000227889962302 + -0.000265035634579 -0.000263144662131 0.000000000000000 + 0.000704075015413 -0.000000000000055 0.000000000000000 + 0.000139647670208 -0.000245877054735 0.000425871550786 + 0.000139647670208 -0.000245877054735 -0.000425871550786 + 0.000139647670212 0.000491754109089 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .22362E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.344079388364503 0.000700042151862 + [rFeCE] 3.492511933874344 0.000271833026916 + [aCAxC] 1.604136131790169 0.000670868189675 + [rFeCE] 3.492511933874344 0.000271833026916 + [aCAxC] 1.604136131790169 0.000670868189675 + [dC ] 2.094395102393197 0.000000000000000 + [rFeCE] 3.492511933874344 0.000271833026916 + [aCAxC] 1.604136131790169 0.000670868189675 + [dnC ] -2.094395102393197 -0.000000000001337 + [rFeOA] 5.537206867797321 0.000704075015360 + [aCAxC] 1.604136131790169 0.000670868189675 + [d0 ] 0.000000000000000 -0.000000000000064 + [rFeOE] 5.678526553307833 -0.000493930716107 + [aCAxO] 1.586836423324796 -0.000748101926075 + [d0 ] 0.000000000000000 -0.000000000000064 + [rFeOE] 5.678526553307834 -0.000493930716107 + [aCAxO] 1.586836423324796 -0.000748101926075 + [d0 ] 0.000000000000000 -0.000000000000064 + [rFeOE] 5.678526553307834 -0.000493930716107 + [aCAxO] 1.586836423324796 -0.000748101926075 + [d0 ] -0.000000000000000 -0.000000000000064 + 8 -1 0 **** + Hessian from cycle 8 read. + BFGS update using last two gradients and previous step. + Optimization cycle 9. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.238407 0.228058 0.025258 -0.962213 0.034306 + rFeCE 0.228058 1.667046 -0.104900 0.037362 -0.721552 + aCAxC 0.025258 -0.104900 1.130381 -0.023864 0.087113 + rFeOA -0.962213 0.037362 -0.023864 1.161843 0.217370 + rFeOE 0.034306 -0.721552 0.087113 0.217370 1.603062 + aCAxO -0.092053 0.160126 -0.700920 -0.063234 -0.092408 + + aCAxO + rFeCA -0.092053 + rFeCE 0.160126 + aCAxC -0.700920 + rFeOA -0.063234 + rFeOE -0.092408 + aCAxO 0.800598 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.564794 0.335886 0.219769 0.097263 0.638452 + rFeCE -0.204973 -0.100456 0.655230 -0.204815 -0.277616 + aCAxC 0.283347 -0.552884 0.012625 -0.736020 0.223110 + rFeOA 0.584276 0.348223 0.235477 -0.151368 -0.601185 + rFeOE -0.184904 -0.132030 0.683116 0.240068 0.260964 + aCAxO 0.427950 -0.657812 -0.010911 0.571244 -0.189750 + + 6 + rFeCA 0.320639 + rFeCE 0.632098 + aCAxC -0.149570 + rFeOA -0.312374 + rFeOE -0.596654 + aCAxO 0.147300 + The eigenvalues of the Hessian matrix: + 0.09193 0.29787 1.00002 1.60853 2.09550 2.50749 + Gradients along Hessian eigenvectors: + 0.00069 0.00066 0.00007 -0.00207 0.00021 0.00042 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00750. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0007000422 -0.0026540536 1.7696105951 1.7669565414 + rFeCE 0.0002718330 0.0004213242 1.8481577151 1.8485790393 + aCAxC 0.0006708682 -0.0534513832 91.9102301160 91.8567787328 + rFeOA 0.0007040750 -0.0027925351 2.9301636721 2.9273711370 + rFeOE -0.0004939307 0.0006165607 3.0049468287 3.0055633895 + aCAxO -0.0007481019 -0.0347798517 90.9190298341 90.8842499824 +-------------------------------------------------------------------------- + Minimum force: 0.000271833 / RMS force: 0.000620935 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303056302 0.0393162306 0.0393162306 + Rotational constants (in MHz): + 908.5400643945 1178.6711053879 1178.6711053879 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71626186 0.00000000 -0.00000000 + C 6 2.62280210 0.00000000 -0.00000000 + C 6 -0.82944934 1.74573697 -3.02370512 + C 6 -0.82944934 -3.49147393 0.00000000 + C 6 -0.82944934 1.74573697 3.02370512 + O 8 4.81566788 0.00000000 -0.00000000 + O 8 -0.80391348 2.83950765 -4.91817152 + O 8 -0.80391348 -5.67901530 0.00000000 + O 8 -0.80391348 2.83950765 4.91817152 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76696 0.00000 + C [ 3] 1.84858 2.59828 0.00000 + C [ 4] 1.84858 2.59828 3.20015 0.00000 + C [ 5] 1.84858 2.59828 3.20015 3.20015 0.00000 + O [ 6] 2.92737 1.16041 3.51247 3.51247 3.51247 + O [ 7] 3.00556 3.50991 1.15768 4.24235 4.24235 + O [ 8] 3.00556 3.50991 4.24235 1.15768 4.24235 + O [ 9] 3.00556 3.50991 4.24235 4.24235 1.15768 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.22782 0.00000 + O [ 8] 4.22782 5.20517 0.00000 + O [ 9] 4.22782 5.20517 5.20517 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303056302 0.0393162306 0.0393162306 + Rotational constants (in MHz): + 908.5400643945 1178.6711053879 1178.6711053879 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.716261856264543 0.000000000000001 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.622802097608317 0.000000000000001 -0.000000000000002 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.829449337345738 1.745736966433630 -3.023705122514215 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.6021909257 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.77/ 0.09 SECONDS. + @TWOEL-I, 11922354 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14787388 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7649204 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34358946. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 53.50/ 18.71 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 54.68/ 18.85 seconds. +--executable xvmol finished with status 0 in 18.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224256283333943 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225113003136357 0.4654379684D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.225113043441070 0.1738608956D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.225113454771872 0.1511237458D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225113541365317 0.1527895492D-03 + current occupation vector + 28 13 + 28 13 + 5 -1713.225113571669226 0.1871718298D-03 + current occupation vector + 28 13 + 28 13 + 6 -1713.225113584203882 0.2175487320D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.225113589111970 0.1444205380D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.225113590389356 0.7599975819D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.225113590546698 0.2022002055D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.225113590559886 0.4497400639D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.225113590594447 0.7679661308D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.225113590579895 0.1566391941D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.225113590586261 0.5188963466D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.225113590583078 0.1123868129D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.225113590575347 0.9639992866D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.225113590558976 0.4588899136D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.225113590600813 0.2974712605D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.225113590580349 0.1817640790D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.225113590590354 0.1228077497D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.225113590595356 0.2872420835D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225113590596266 0.1569868813D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.225113590579895 0.1734517330D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.225113590584897 0.6684182541D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225113590592628 0.2374660468D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225113590571254 0.2248445430D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225113590567616 0.3160578910D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225113590573983 0.1789380200D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.225113590566252 0.2425053491D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225113590576711 0.8665432816D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225113590568981 0.5065730058D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.225113590575802 0.3668860771D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225113590588535 0.1492478363D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225113590573983 0.5538285386D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000725 + E(SCF)= -1713.225113590573528 0.9593659200D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597244950 -7111.9596685506 A1 A' (1) + 2 2 -31.9276035623 -868.7942615777 A1 A' (1) + 3 3 -27.4137840021 -745.9669869269 A1 A' (1) + 4 98 -27.4038593695 -745.6969239426 E A'' (2) + 5 4 -27.4038593695 -745.6969239426 E A' (1) + 6 5 -20.6692130267 -562.4378802470 A1 A' (1) + 7 6 -20.6659058843 -562.3478883252 A' (1) + 8 99 -20.6659058843 -562.3478883252 A'' (2) + 9 7 -20.6659055025 -562.3478779358 A' (1) + 10 8 -11.3957233612 -310.0933975010 A1 A' (1) + 11 9 -11.3952385796 -310.0802059244 A' (1) + 12 100 -11.3952385796 -310.0802059244 A'' (2) + 13 10 -11.3952383301 -310.0801991344 A' (1) + 14 11 -4.1164848710 -112.0152480861 A1 A' (1) + 15 12 -2.7058163231 -73.6290053778 A1 A' (1) + 16 13 -2.6939482412 -73.3060584522 E A' (1) + 17 101 -2.6939482412 -73.3060584522 E A'' (2) + 18 14 -1.5061532624 -40.9845138833 A1 A' (1) + 19 15 -1.5034868229 -40.9119563746 A' (1) + 20 16 -1.5034841290 -40.9118830694 A' (1) + 21 102 -1.5034841290 -40.9118830694 A'' (2) + 22 17 -0.8385246822 -22.8174166168 A1 A' (1) + 23 18 -0.8063869214 -21.9429036865 E A' (1) + 24 103 -0.8063869214 -21.9429036865 E A'' (2) + 25 19 -0.8028750603 -21.8473410888 A1 A' (1) + 26 20 -0.7029684153 -19.1287430669 A1 A' (1) + 27 21 -0.6550172557 -17.8239256798 E A' (1) + 28 104 -0.6550172557 -17.8239256798 E A'' (2) + 29 105 -0.6410888541 -17.4449146011 E A'' (2) + 30 22 -0.6410888541 -17.4449146011 E A' (1) + 31 23 -0.6359289864 -17.3045074644 A1 A' (1) + 32 106 -0.6316086087 -17.1869440104 A2 A'' (2) + 33 24 -0.6297093375 -17.1352622143 E A' (1) + 34 107 -0.6297093375 -17.1352622143 E A'' (2) + 35 25 -0.6159698859 -16.7613927283 E A' (1) + 36 108 -0.6159698859 -16.7613927283 E A'' (2) + 37 26 -0.5995368959 -16.3142283377 A1 A' (1) + 38 27 -0.4907287227 -13.3534074200 E A' (1) + 39 109 -0.4907287227 -13.3534074200 E A'' (2) + 40 110 -0.3328277062 -9.0567023193 E A'' (2) + 41 28 -0.3328277062 -9.0567023193 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242885509 0.6609250712 A1 A' (1) + 43 30 0.0881647549 2.3990849481 A1 A' (1) + 44 31 0.1084202931 2.9502661640 E A' (1) + 45 111 0.1084202931 2.9502661641 E A'' (2) + 46 32 0.1142994667 3.1102466103 E A' (1) + 47 112 0.1142994667 3.1102466104 E A'' (2) + 48 33 0.1324471998 3.6040715332 A1 A' (1) + 49 113 0.1377217199 3.7475985238 A2 A'' (2) + 50 114 0.1542332753 4.1969007873 E A'' (2) + 51 34 0.1542332753 4.1969007873 E A' (1) + 52 35 0.1932769760 5.2593338952 E A' (1) + 53 115 0.1932769760 5.2593338952 E A'' (2) + 54 36 0.2547688261 6.9326122043 A1 A' (1) + 55 37 0.3019158259 8.2155472934 A1 A' (1) + 56 38 0.3652091058 9.9378449982 E A' (1) + 57 116 0.3652091058 9.9378449983 E A'' (2) + 58 39 0.3909731039 10.6389190305 E A' (1) + 59 117 0.3909731040 10.6389190307 E A'' (2) + 60 40 0.3947119517 10.7406582516 A1 A' (1) + 61 41 0.5187040736 14.1146554190 A1 A' (1) + 62 42 0.5369341241 14.6107203107 A1 A' (1) + 63 43 0.5381585358 14.6440382483 E A' (1) + 64 118 0.5381585359 14.6440382493 E A'' (2) + 65 44 0.6496447863 17.6777333546 E A' (1) + 66 119 0.6496447863 17.6777333547 E A'' (2) + 67 45 0.6749308678 18.3658026135 A1 A' (1) + 68 120 0.7208534144 19.6154186354 E A'' (2) + 69 46 0.7208534144 19.6154186354 E A' (1) + 70 121 0.7719427186 21.0056292792 A2 A'' (2) + 71 47 0.7800728900 21.2268624893 A1 A' (1) + 72 122 0.7961617040 21.6646613770 E A'' (2) + 73 48 0.7961617040 21.6646613770 E A' (1) + 74 49 0.8289397924 22.5565985062 A1 A' (1) + 75 123 0.8689348810 23.6449201976 E A'' (2) + 76 50 0.8689348810 23.6449201976 E A' (1) + 77 51 0.9101832284 24.7673447920 A1 A' (1) + 78 52 0.9233563996 25.1258050033 E A' (1) + 79 124 0.9233563996 25.1258050034 E A'' (2) + 80 53 0.9918984607 26.9909293069 A1 A' (1) + 81 54 1.0195533080 27.7434559606 E A' (1) + 82 125 1.0195533080 27.7434559607 E A'' (2) + 83 55 1.0199321446 27.7537646276 A1 A' (1) + 84 56 1.1775742276 32.0434237902 A1 A' (1) + 85 57 1.2288788601 33.4394938144 E A' (1) + 86 126 1.2288788601 33.4394938145 E A'' (2) + 87 127 1.2446258721 33.8679917957 E A'' (2) + 88 58 1.2446258721 33.8679917957 E A' (1) + 89 128 1.2817248039 34.8775050527 E A'' (2) + 90 59 1.2817248039 34.8775050527 E A' (1) + 91 129 1.2881524266 35.0524095584 A2 A'' (2) + 92 60 1.2891959466 35.0808051801 A1 A' (1) + 93 61 1.2963769683 35.2762107148 E A' (1) + 94 130 1.2963769683 35.2762107150 E A'' (2) + 95 131 1.3183489034 35.8740974652 A2 A'' (2) + 96 62 1.3276895408 36.1282691317 A1 A' (1) + 97 132 1.3545435998 36.8590052268 E A'' (2) + 98 63 1.3545435998 36.8590052269 E A' (1) + 99 133 1.4072707432 38.2937837417 E A'' (2) + 100 64 1.4072707432 38.2937837417 E A' (1) + 101 65 1.4343786039 39.0314261322 E A' (1) + 102 134 1.4343786039 39.0314261322 E A'' (2) + 103 135 1.4459575790 39.3465060610 A2 A'' (2) + 104 66 1.4811301025 40.3035990849 E A' (1) + 105 136 1.4811301025 40.3035990853 E A'' (2) + 106 67 1.5443328270 42.0234326538 A1 A' (1) + 107 68 1.5649376925 42.5841195485 E A' (1) + 108 137 1.5649376925 42.5841195490 E A'' (2) + 109 69 1.5750967310 42.8605610405 A1 A' (1) + 110 138 1.6909456365 46.0129700229 E A'' (2) + 111 70 1.6909456365 46.0129700230 E A' (1) + 112 71 1.7089955821 46.5041340145 A1 A' (1) + 113 72 1.7860175573 48.6000085097 E A' (1) + 114 139 1.7860175573 48.6000085098 E A'' (2) + 115 73 1.8094852686 49.2385973993 A1 A' (1) + 116 74 2.1029469217 57.2240949567 A1 A' (1) + 117 75 2.1074083765 57.3454973143 E A' (1) + 118 140 2.1074083765 57.3454973143 E A'' (2) + 119 76 2.1227652195 57.7633782558 A1 A' (1) + 120 77 2.1858755538 59.4806977601 E A' (1) + 121 141 2.1858755538 59.4806977601 E A'' (2) + 122 78 2.3127367058 62.9327652045 A1 A' (1) + 123 79 2.3970329474 65.2265825539 E A' (1) + 124 142 2.3970329474 65.2265825540 E A'' (2) + 125 80 2.8461695886 77.4482118973 A1 A' (1) + 126 143 2.9347105903 79.8575350412 A2 A'' (2) + 127 81 2.9357780079 79.8865809492 E A' (1) + 128 144 2.9357780079 79.8865809492 E A'' (2) + 129 82 2.9385015886 79.9606933502 E A' (1) + 130 145 2.9385015886 79.9606933502 E A'' (2) + 131 146 2.9393481524 79.9837295199 E A'' (2) + 132 83 2.9393481524 79.9837295199 E A' (1) + 133 84 2.9526387743 80.3453857305 A1 A' (1) + 134 85 3.0598514296 83.2627903973 A1 A' (1) + 135 147 3.0634703756 83.3612669262 E A'' (2) + 136 86 3.0634703756 83.3612669262 E A' (1) + 137 148 3.2319755248 87.9465251455 A2 A'' (2) + 138 149 3.2952060344 89.6671147837 E A'' (2) + 139 87 3.2952060344 89.6671147837 E A' (1) + 140 88 3.4798815422 94.6923908311 E A' (1) + 141 150 3.4798815422 94.6923908311 E A'' (2) + 142 89 3.4844893309 94.8177751358 A1 A' (1) + 143 151 3.5599601137 96.8714395429 E A'' (2) + 144 90 3.5599601137 96.8714395429 E A' (1) + 145 152 3.7352961447 101.6425755049 E A'' (2) + 146 91 3.7352961447 101.6425755049 E A' (1) + 147 92 3.8272640313 104.1451489277 A1 A' (1) + 148 93 3.8453404622 104.6370336196 E A' (1) + 149 153 3.8453404622 104.6370336196 E A'' (2) + 150 94 3.8467260678 104.6747378663 A1 A' (1) + 151 154 3.9332373309 107.0288290135 A2 A'' (2) + 152 155 4.1587567100 113.1655233040 E A'' (2) + 153 95 4.1587567100 113.1655233040 E A' (1) + 154 96 4.2887341605 116.7023895408 A1 A' (1) + 155 97 4.4942184626 122.2939016703 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 75.10/ 10.62 seconds. +--executable xvscf finished with status 0 in 10.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11922354 AO integrals were read. + 7477350 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7649204 AO integrals were read. + 5301303 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14787388 AO integrals were read. + 10289481 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061533 1 70 2.1029469 1 + 2 -1.5034868 1 71 2.1074084 1 + 3 -1.5034841 1 72 2.1227652 1 + 4 -0.8385247 1 73 2.1858756 1 + 5 -0.8063869 1 74 2.3127367 1 + 6 -0.8028751 1 75 2.3970329 1 + 7 -0.7029684 1 76 2.8461696 1 + 8 -0.6550173 1 77 2.9357780 1 + 9 -0.6410889 1 78 2.9385016 1 + 10 -0.6359290 1 79 2.9393482 1 + 11 -0.6297093 1 80 2.9526388 1 + 12 -0.6159699 1 81 3.0598514 1 + 13 -0.5995369 1 82 3.0634704 1 + 14 -0.4907287 1 83 3.2952060 1 + 15 -0.3328277 1 84 3.4798815 1 + 16 -1.5034841 2 85 3.4844893 1 + 17 -0.8063869 2 86 3.5599601 1 + 18 -0.6550173 2 87 3.7352961 1 + 19 -0.6410889 2 88 3.8272640 1 + 20 -0.6316086 2 89 3.8453405 1 + 21 -0.6297093 2 90 3.8467261 1 + 22 -0.6159699 2 91 4.1587567 1 + 23 -0.4907287 2 92 4.2887342 1 + 24 -0.3328277 2 93 4.4942185 1 + 25 0.0242886 1 94 0.1084203 2 + 26 0.0881648 1 95 0.1142995 2 + 27 0.1084203 1 96 0.1377217 2 + 28 0.1142995 1 97 0.1542333 2 + 29 0.1324472 1 98 0.1932770 2 + 30 0.1542333 1 99 0.3652091 2 + 31 0.1932770 1 100 0.3909731 2 + 32 0.2547688 1 101 0.5381585 2 + 33 0.3019158 1 102 0.6496448 2 + 34 0.3652091 1 103 0.7208534 2 + 35 0.3909731 1 104 0.7719427 2 + 36 0.3947120 1 105 0.7961617 2 + 37 0.5187041 1 106 0.8689349 2 + 38 0.5369341 1 107 0.9233564 2 + 39 0.5381585 1 108 1.0195533 2 + 40 0.6496448 1 109 1.2288789 2 + 41 0.6749309 1 110 1.2446259 2 + 42 0.7208534 1 111 1.2817248 2 + 43 0.7800729 1 112 1.2881524 2 + 44 0.7961617 1 113 1.2963770 2 + 45 0.8289398 1 114 1.3183489 2 + 46 0.8689349 1 115 1.3545436 2 + 47 0.9101832 1 116 1.4072707 2 + 48 0.9233564 1 117 1.4343786 2 + 49 0.9918985 1 118 1.4459576 2 + 50 1.0195533 1 119 1.4811301 2 + 51 1.0199321 1 120 1.5649377 2 + 52 1.1775742 1 121 1.6909456 2 + 53 1.2288789 1 122 1.7860176 2 + 54 1.2446259 1 123 2.1074084 2 + 55 1.2817248 1 124 2.1858756 2 + 56 1.2891959 1 125 2.3970329 2 + 57 1.2963770 1 126 2.9347106 2 + 58 1.3276895 1 127 2.9357780 2 + 59 1.3545436 1 128 2.9385016 2 + 60 1.4072707 1 129 2.9393482 2 + 61 1.4343786 1 130 3.0634704 2 + 62 1.4811301 1 131 3.2319755 2 + 63 1.5443328 1 132 3.2952060 2 + 64 1.5649377 1 133 3.4798815 2 + 65 1.5750967 1 134 3.5599601 2 + 66 1.6909456 1 135 3.7352961 2 + 67 1.7089956 1 136 3.8453405 2 + 68 1.7860176 1 137 3.9332373 2 + 69 1.8094853 1 138 4.1587567 2 +------------------------------------------------------------------------ + -1.5061532624363476 -1.5034868228937668 -1.5034841289766125 -0.83852468216598597 -0.80638692138321366 -0.80287506032641220 -0.70296841530258392 -0.65501725574806768 -0.64108885405127758 -0.63592898640916551 -0.62970933753740177 -0.61596988590730373 -0.59953689593261461 -0.49072872274334389 -0.33282770618931051 -1.5034841289763683 -0.80638692138298695 -0.65501725574788838 -0.64108885405150373 -0.63160860871303581 -0.62970933753723568 -0.61596988590714696 -0.49072872274298318 -0.33282770619083463 2.4288550915696906E-002 8.8164754906486315E-002 0.10842029310488788 0.11429946668303155 0.13244719976840805 0.15423327530332917 0.19327697595834645 0.25476882606009793 0.30191582590993982 0.36520910576580062 0.39097310394371065 0.39471195174877616 0.51870407364000237 0.53693412407179630 0.53815853582521889 0.64964478632985345 0.67493086784890888 0.72085341443635487 0.78007288998418978 0.79616170403913067 0.82893979238859106 0.86893488104114602 0.91018322839105836 0.92335639955941673 0.99189846066049348 1.0195533079936336 1.0199321445583120 1.1775742276381682 1.2288788601006702 1.2446258721156338 1.2817248039167806 1.2891959465792995 1.2963769682816482 1.3276895408302147 1.3545435998273008 1.4072707432316649 1.4343786039263688 1.4811301025183619 1.5443328270420404 1.5649376925270491 1.5750967310417125 1.6909456364854463 1.7089955821378187 1.7860175572582768 1.8094852685566329 2.1029469217190595 2.1074083765355955 2.1227652194924893 2.1858755538343737 2.3127367057895034 2.3970329473926792 2.8461695886176512 2.9357780078619595 2.9385015886477768 2.9393481523575251 2.9526387743481184 3.0598514295792953 3.0634703756459229 3.2952060343888037 3.4798815421886422 3.4844893308793292 3.5599601137111008 3.7352961446599990 3.8272640312630153 3.8453404621678775 3.8467260678224622 4.1587567100319651 4.2887341604556877 4.4942184626424693 0.10842029310613138 0.11429946668431756 0.13772171994083979 0.15423327530252695 0.19327697595892510 0.36520910577117843 0.39097310395011287 0.53815853585953766 0.64964478633279510 0.72085341443492834 0.77194271861876884 0.79616170403803332 0.86893488103779637 0.92335639956645355 1.0195533079980910 1.2288788601054641 1.2446258721140830 1.2817248039167253 1.2881524266190012 1.2963769682864179 1.3183489033946971 1.3545435998230388 1.4072707432316105 1.4343786039273336 1.4459575789521117 1.4811301025333403 1.5649376925473415 1.6909456364843864 1.7860175572615975 2.1074083765367329 2.1858755538344545 2.3970329473967005 2.9347105903195017 2.9357780078620008 2.9385015886478163 2.9393481523573235 3.0634703756426478 3.2319755248286253 3.2952060343887939 3.4798815421893394 3.5599601137096313 3.7352961446596420 3.8453404621680507 3.9332373308686739 4.1587567100308629 + @CHECKOUT-I, Total execution time (CPU/WALL): 158.11/ 21.95 seconds. +--executable xvtran finished with status 0 in 21.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774660 + PPPH 8991718 + PPHH 1877916 + PHPH 988411 + PHHH 412555 + HHHH 22874 + + TOTAL 23068134 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225113590574 a.u. + E2(AA) = -0.273575353707 a.u. + E2(AB) = -1.215174110271 a.u. + E2(TOT) = -1.762324817685 a.u. + Total MP2 energy = -1714.987438408258 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07774 [ 24 24 97 97]-0.07774 [ 24 15 97 30]-0.05446 +[ 15 24 30 97]-0.05446 [ 23 15 94 30] 0.04259 [ 15 23 30 94] 0.04259 +[ 24 14 97 27] 0.04259 [ 14 24 27 97] 0.04259 [ 24 24 97 95]-0.04253 +[ 24 24 95 97]-0.04253 [ 15 15 30 28]-0.04253 [ 15 15 28 30]-0.04253 +[ 23 24 94 97] 0.03934 [ 24 23 97 94] 0.03934 [ 15 14 30 27] 0.03934 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865652168. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.19/ 3.02 seconds. +--executable xintprc finished with status 0 in 3.06 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762324817685 a.u. + The total correlation energy is -1.417186510602 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.99065946E-01. + Largest element of DIIS residual : 0.99065946E-01. + The total correlation energy is -1.726291160489 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.86442944E-01. + Largest element of DIIS residual : 0.20308680E-01. + The total correlation energy is -1.600108744793 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.37168514E-01. + Largest element of DIIS residual : 0.17803525E-01. + The total correlation energy is -1.604404452499 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10851802E-01. + Largest element of DIIS residual : 0.75462428E-02. + The total correlation energy is -1.623625530788 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38687450E-02. + Largest element of DIIS residual : 0.35874453E-02. + The total correlation energy is -1.624775167629 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36587500E-02. + Largest element of DIIS residual : 0.25922298E-02. + The total correlation energy is -1.625774724371 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13169468E-02. + Largest element of DIIS residual : 0.85929375E-03. + The total correlation energy is -1.627649851763 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.80228619E-03. + Largest element of DIIS residual : -0.39869309E-03. + The total correlation energy is -1.627144582311 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27650271E-03. + Largest element of DIIS residual : -0.17327921E-03. + The total correlation energy is -1.627068666233 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18450560E-03. + Largest element of DIIS residual : 0.11355303E-03. + The total correlation energy is -1.627243092658 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81800737E-04. + Largest element of DIIS residual : 0.77653400E-04. + The total correlation energy is -1.627138076431 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51762905E-04. + Largest element of DIIS residual : 0.32773272E-04. + The total correlation energy is -1.627185511088 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27639605E-04. + Largest element of DIIS residual : -0.21858738E-04. + The total correlation energy is -1.627201578950 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12573311E-04. + Largest element of DIIS residual : 0.11868012E-04. + The total correlation energy is -1.627188837000 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13549614E-04. + Largest element of DIIS residual : -0.72335528E-05. + The total correlation energy is -1.627189572195 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.80379063E-05. + Largest element of DIIS residual : 0.44859711E-05. + The total correlation energy is -1.627195095311 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44577134E-05. + Largest element of DIIS residual : 0.35682944E-05. + The total correlation energy is -1.627188622068 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22953853E-05. + Largest element of DIIS residual : -0.20083854E-05. + The total correlation energy is -1.627191370010 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19836164E-05. + Largest element of DIIS residual : -0.17492757E-05. + The total correlation energy is -1.627190696581 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.95592158E-06. + Largest element of DIIS residual : -0.91997610E-06. + The total correlation energy is -1.627189873862 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95504546E-06. + Largest element of DIIS residual : -0.59866979E-06. + The total correlation energy is -1.627189638878 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37517645E-06. + Largest element of DIIS residual : -0.32372621E-06. + The total correlation energy is -1.627189833498 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21873428E-06. + Largest element of DIIS residual : -0.14256365E-06. + The total correlation energy is -1.627189394325 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92837531E-07. + Largest element of DIIS residual : 0.15342191E-06. + The total correlation energy is -1.627189591075 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17415415E-06. + Largest element of DIIS residual : -0.77031209E-07. + The total correlation energy is -1.627189487173 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.52044336E-07. + Largest element of DIIS residual : 0.64888277E-07. + The total correlation energy is -1.627189454020 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.68646589E-07. + Largest element of DIIS residual : -0.34861500E-07. + The total correlation energy is -1.627189462346 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29685918E-07. + Largest element of DIIS residual : 0.29774510E-07. + The total correlation energy is -1.627189487413 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19840257E-07. + Largest element of DIIS residual : 0.17355201E-07. + The total correlation energy is -1.627189468708 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16504552E-07. + Largest element of DIIS residual : 0.18710386E-07. + The total correlation energy is -1.627189488659 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.79606011E-08. + Largest element of DIIS residual : 0.72218398E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627189484270 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11177 [ 14 27 ] 0.11177 [ 13 33 ] 0.08168 +[ 13 25 ] 0.07022 [ 13 32 ]-0.06634 [ 14 28 ]-0.06598 +[ 23 95 ]-0.06598 [ 10 32 ] 0.05058 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04838 [ 8 27 ]-0.04838 [ 13 36 ] 0.04602 +[ 8 28 ] 0.04505 [ 18 95 ] 0.04505 [ 10 33 ]-0.04413 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3074682674. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05814 [ 24 24 97 97]-0.05814 [ 23 23 94 94]-0.03399 +[ 14 14 27 27]-0.03399 [ 24 24 97 95]-0.03007 [ 24 24 95 97]-0.03007 +[ 15 15 30 28]-0.03007 [ 15 15 28 30]-0.03007 [ 23 15 94 30] 0.02905 +[ 15 23 30 94] 0.02905 [ 24 14 97 27] 0.02905 [ 14 24 27 97] 0.02905 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02828 [ 15 24 30 97]-0.02828 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805745126. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762324817685 -1714.987438408258 DIIS + 1 -1.417186510602 -1714.642300101175 DIIS + 2 -1.726291160489 -1714.951404751062 DIIS + 3 -1.600108744793 -1714.825222335366 DIIS + 4 -1.604404452499 -1714.829518043073 DIIS + 5 -1.623625530788 -1714.848739121362 DIIS + 6 -1.624775167629 -1714.849888758202 DIIS + 7 -1.625774724371 -1714.850888314945 DIIS + 8 -1.627649851763 -1714.852763442337 DIIS + 9 -1.627144582311 -1714.852258172884 DIIS + 10 -1.627068666233 -1714.852182256806 DIIS + 11 -1.627243092658 -1714.852356683232 DIIS + 12 -1.627138076431 -1714.852251667005 DIIS + 13 -1.627185511088 -1714.852299101661 DIIS + 14 -1.627201578950 -1714.852315169524 DIIS + 15 -1.627188837000 -1714.852302427574 DIIS + 16 -1.627189572195 -1714.852303162769 DIIS + 17 -1.627195095311 -1714.852308685885 DIIS + 18 -1.627188622068 -1714.852302212641 DIIS + 19 -1.627191370010 -1714.852304960584 DIIS + 20 -1.627190696581 -1714.852304287155 DIIS + 21 -1.627189873862 -1714.852303464436 DIIS + 22 -1.627189638878 -1714.852303229452 DIIS + 23 -1.627189833498 -1714.852303424072 DIIS + 24 -1.627189394325 -1714.852302984899 DIIS + 25 -1.627189591075 -1714.852303181648 DIIS + 26 -1.627189487173 -1714.852303077746 DIIS + 27 -1.627189454020 -1714.852303044594 DIIS + 28 -1.627189462346 -1714.852303052920 DIIS + 29 -1.627189487413 -1714.852303077987 DIIS + 30 -1.627189468708 -1714.852303059282 DIIS + 31 -1.627189484270 -1714.852303074844 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852303074844 + E(CCSD + T(CCSD)) = -1714.982828155412 + E(CCSD(T)) = -1714.949092156104 + @CHECKOUT-I, Total execution time (CPU/WALL): 31982.41/ 1026.44 seconds. +--executable xvcc finished with status 0 in 1026.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.63336059E-01. + Largest element of DIIS residual : -0.63336059E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.58313613E-01. + Largest element of DIIS residual : -0.73880131E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71944108E-02. + Largest element of DIIS residual : 0.23973479E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17174232E-02. + Largest element of DIIS residual : -0.18018627E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.70517522E-03. + Largest element of DIIS residual : 0.57823924E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.46758586E-03. + Largest element of DIIS residual : -0.43524171E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20154876E-03. + Largest element of DIIS residual : -0.15443912E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89785754E-04. + Largest element of DIIS residual : 0.80863405E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51362490E-04. + Largest element of DIIS residual : -0.50315560E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27049199E-04. + Largest element of DIIS residual : 0.26728638E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19405832E-04. + Largest element of DIIS residual : -0.14714520E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76175206E-05. + Largest element of DIIS residual : -0.43380897E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59203617E-05. + Largest element of DIIS residual : -0.44885262E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30223993E-05. + Largest element of DIIS residual : -0.37482599E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18243020E-05. + Largest element of DIIS residual : -0.14211326E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14007387E-05. + Largest element of DIIS residual : -0.94979300E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54427300E-06. + Largest element of DIIS residual : -0.38017054E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.34037309E-06. + Largest element of DIIS residual : -0.30716579E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21085625E-06. + Largest element of DIIS residual : -0.15268461E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.19003701E-06. + Largest element of DIIS residual : 0.15146762E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.53432709E-07. + Largest element of DIIS residual : -0.47313374E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31960175E-07. + Largest element of DIIS residual : 0.17551813E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16873990E-07. + Largest element of DIIS residual : -0.14585634E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88997804E-08. + Largest element of DIIS residual : -0.87290073E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1932.66/ 66.76 seconds. +--executable xlambda finished with status 0 in 66.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.17 seconds. +--executable xprepfc2f finished with status 0 in 0.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225113590573528 0.0000000000D+00 + + + calling reload -8865334063006 -8865334063161 -8865334032517 -8865334008492 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000725 + E(SCF)= -1713.225113590573528 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597244950 -7111.9596685506 A1 A' (1) + 2 2 -31.9276035623 -868.7942615777 A1 A' (1) + 3 3 -27.4137840021 -745.9669869269 A1 A' (1) + 4 98 -27.4038593695 -745.6969239426 E A'' (2) + 5 4 -27.4038593695 -745.6969239426 E A' (1) + 6 5 -20.6692130267 -562.4378802470 A1 A' (1) + 7 6 -20.6659058843 -562.3478883252 A' (1) + 8 99 -20.6659058843 -562.3478883252 A'' (2) + 9 7 -20.6659055025 -562.3478779358 A' (1) + 10 8 -11.3957233612 -310.0933975010 A1 A' (1) + 11 9 -11.3952385796 -310.0802059244 A' (1) + 12 100 -11.3952385796 -310.0802059244 A'' (2) + 13 10 -11.3952383301 -310.0801991344 A' (1) + 14 11 -4.1164848710 -112.0152480861 A1 A' (1) + 15 12 -2.7058163231 -73.6290053778 A1 A' (1) + 16 13 -2.6939482412 -73.3060584522 E A' (1) + 17 101 -2.6939482412 -73.3060584522 E A'' (2) + 18 14 -1.5061532624 -40.9845138833 A1 A' (1) + 19 15 -1.5034868229 -40.9119563746 A' (1) + 20 16 -1.5034841290 -40.9118830694 A' (1) + 21 102 -1.5034841290 -40.9118830694 A'' (2) + 22 17 -0.8385246822 -22.8174166168 A1 A' (1) + 23 18 -0.8063869214 -21.9429036865 E A' (1) + 24 103 -0.8063869214 -21.9429036865 E A'' (2) + 25 19 -0.8028750603 -21.8473410888 A1 A' (1) + 26 20 -0.7029684153 -19.1287430669 A1 A' (1) + 27 21 -0.6550172557 -17.8239256798 E A' (1) + 28 104 -0.6550172557 -17.8239256798 E A'' (2) + 29 105 -0.6410888541 -17.4449146011 E A'' (2) + 30 22 -0.6410888541 -17.4449146011 E A' (1) + 31 23 -0.6359289864 -17.3045074644 A1 A' (1) + 32 106 -0.6316086087 -17.1869440104 A2 A'' (2) + 33 24 -0.6297093375 -17.1352622143 E A' (1) + 34 107 -0.6297093375 -17.1352622143 E A'' (2) + 35 25 -0.6159698859 -16.7613927283 E A' (1) + 36 108 -0.6159698859 -16.7613927283 E A'' (2) + 37 26 -0.5995368959 -16.3142283377 A1 A' (1) + 38 27 -0.4907287227 -13.3534074200 E A' (1) + 39 109 -0.4907287227 -13.3534074200 E A'' (2) + 40 110 -0.3328277062 -9.0567023193 E A'' (2) + 41 28 -0.3328277062 -9.0567023193 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242885509 0.6609250712 A1 A' (1) + 43 30 0.0881647549 2.3990849481 A1 A' (1) + 44 31 0.1084202931 2.9502661640 E A' (1) + 45 111 0.1084202931 2.9502661641 E A'' (2) + 46 32 0.1142994667 3.1102466103 E A' (1) + 47 112 0.1142994667 3.1102466104 E A'' (2) + 48 33 0.1324471998 3.6040715332 A1 A' (1) + 49 113 0.1377217199 3.7475985238 A2 A'' (2) + 50 114 0.1542332753 4.1969007873 E A'' (2) + 51 34 0.1542332753 4.1969007873 E A' (1) + 52 35 0.1932769760 5.2593338952 E A' (1) + 53 115 0.1932769760 5.2593338952 E A'' (2) + 54 36 0.2547688261 6.9326122043 A1 A' (1) + 55 37 0.3019158259 8.2155472934 A1 A' (1) + 56 38 0.3652091058 9.9378449982 E A' (1) + 57 116 0.3652091058 9.9378449983 E A'' (2) + 58 39 0.3909731039 10.6389190305 E A' (1) + 59 117 0.3909731040 10.6389190307 E A'' (2) + 60 40 0.3947119517 10.7406582516 A1 A' (1) + 61 41 0.5187040736 14.1146554190 A1 A' (1) + 62 42 0.5369341241 14.6107203107 A1 A' (1) + 63 43 0.5381585358 14.6440382483 E A' (1) + 64 118 0.5381585359 14.6440382493 E A'' (2) + 65 44 0.6496447863 17.6777333546 E A' (1) + 66 119 0.6496447863 17.6777333547 E A'' (2) + 67 45 0.6749308678 18.3658026135 A1 A' (1) + 68 120 0.7208534144 19.6154186354 E A'' (2) + 69 46 0.7208534144 19.6154186354 E A' (1) + 70 121 0.7719427186 21.0056292792 A2 A'' (2) + 71 47 0.7800728900 21.2268624893 A1 A' (1) + 72 122 0.7961617040 21.6646613770 E A'' (2) + 73 48 0.7961617040 21.6646613770 E A' (1) + 74 49 0.8289397924 22.5565985062 A1 A' (1) + 75 123 0.8689348810 23.6449201976 E A'' (2) + 76 50 0.8689348810 23.6449201976 E A' (1) + 77 51 0.9101832284 24.7673447920 A1 A' (1) + 78 52 0.9233563996 25.1258050033 E A' (1) + 79 124 0.9233563996 25.1258050034 E A'' (2) + 80 53 0.9918984607 26.9909293069 A1 A' (1) + 81 54 1.0195533080 27.7434559606 E A' (1) + 82 125 1.0195533080 27.7434559607 E A'' (2) + 83 55 1.0199321446 27.7537646276 A1 A' (1) + 84 56 1.1775742276 32.0434237902 A1 A' (1) + 85 57 1.2288788601 33.4394938144 E A' (1) + 86 126 1.2288788601 33.4394938145 E A'' (2) + 87 127 1.2446258721 33.8679917957 E A'' (2) + 88 58 1.2446258721 33.8679917957 E A' (1) + 89 128 1.2817248039 34.8775050527 E A'' (2) + 90 59 1.2817248039 34.8775050527 E A' (1) + 91 129 1.2881524266 35.0524095584 A2 A'' (2) + 92 60 1.2891959466 35.0808051801 A1 A' (1) + 93 61 1.2963769683 35.2762107148 E A' (1) + 94 130 1.2963769683 35.2762107150 E A'' (2) + 95 131 1.3183489034 35.8740974652 A2 A'' (2) + 96 62 1.3276895408 36.1282691317 A1 A' (1) + 97 132 1.3545435998 36.8590052268 E A'' (2) + 98 63 1.3545435998 36.8590052269 E A' (1) + 99 133 1.4072707432 38.2937837417 E A'' (2) + 100 64 1.4072707432 38.2937837417 E A' (1) + 101 65 1.4343786039 39.0314261322 E A' (1) + 102 134 1.4343786039 39.0314261322 E A'' (2) + 103 135 1.4459575790 39.3465060610 A2 A'' (2) + 104 66 1.4811301025 40.3035990849 E A' (1) + 105 136 1.4811301025 40.3035990853 E A'' (2) + 106 67 1.5443328270 42.0234326538 A1 A' (1) + 107 68 1.5649376925 42.5841195485 E A' (1) + 108 137 1.5649376925 42.5841195490 E A'' (2) + 109 69 1.5750967310 42.8605610405 A1 A' (1) + 110 138 1.6909456365 46.0129700229 E A'' (2) + 111 70 1.6909456365 46.0129700230 E A' (1) + 112 71 1.7089955821 46.5041340145 A1 A' (1) + 113 72 1.7860175573 48.6000085097 E A' (1) + 114 139 1.7860175573 48.6000085098 E A'' (2) + 115 73 1.8094852686 49.2385973993 A1 A' (1) + 116 74 2.1029469217 57.2240949567 A1 A' (1) + 117 75 2.1074083765 57.3454973143 E A' (1) + 118 140 2.1074083765 57.3454973143 E A'' (2) + 119 76 2.1227652195 57.7633782558 A1 A' (1) + 120 77 2.1858755538 59.4806977601 E A' (1) + 121 141 2.1858755538 59.4806977601 E A'' (2) + 122 78 2.3127367058 62.9327652045 A1 A' (1) + 123 79 2.3970329474 65.2265825539 E A' (1) + 124 142 2.3970329474 65.2265825540 E A'' (2) + 125 80 2.8461695886 77.4482118973 A1 A' (1) + 126 143 2.9347105903 79.8575350412 A2 A'' (2) + 127 81 2.9357780079 79.8865809492 E A' (1) + 128 144 2.9357780079 79.8865809492 E A'' (2) + 129 82 2.9385015886 79.9606933502 E A' (1) + 130 145 2.9385015886 79.9606933502 E A'' (2) + 131 146 2.9393481524 79.9837295199 E A'' (2) + 132 83 2.9393481524 79.9837295199 E A' (1) + 133 84 2.9526387743 80.3453857305 A1 A' (1) + 134 85 3.0598514296 83.2627903973 A1 A' (1) + 135 147 3.0634703756 83.3612669262 E A'' (2) + 136 86 3.0634703756 83.3612669262 E A' (1) + 137 148 3.2319755248 87.9465251455 A2 A'' (2) + 138 149 3.2952060344 89.6671147837 E A'' (2) + 139 87 3.2952060344 89.6671147837 E A' (1) + 140 88 3.4798815422 94.6923908311 E A' (1) + 141 150 3.4798815422 94.6923908311 E A'' (2) + 142 89 3.4844893309 94.8177751358 A1 A' (1) + 143 151 3.5599601137 96.8714395429 E A'' (2) + 144 90 3.5599601137 96.8714395429 E A' (1) + 145 152 3.7352961447 101.6425755049 E A'' (2) + 146 91 3.7352961447 101.6425755049 E A' (1) + 147 92 3.8272640313 104.1451489277 A1 A' (1) + 148 93 3.8453404622 104.6370336196 E A' (1) + 149 153 3.8453404622 104.6370336196 E A'' (2) + 150 94 3.8467260678 104.6747378663 A1 A' (1) + 151 154 3.9332373309 107.0288290135 A2 A'' (2) + 152 155 4.1587567100 113.1655233040 E A'' (2) + 153 95 4.1587567100 113.1655233040 E A' (1) + 154 96 4.2887341605 116.7023895408 A1 A' (1) + 155 97 4.4942184626 122.2939016703 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 9.03/ 0.96 seconds. +--executable xvscf finished with status 0 in 0.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11922354 AO integrals were read. + 12751800 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7649204 AO integrals were read. + 8129919 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14787388 AO integrals were read. + 15822930 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597245 1 79 1.4811301 1 + 2 -31.9276036 1 80 1.5443328 1 + 3 -27.4137840 1 81 1.5649377 1 + 4 -27.4038594 1 82 1.5750967 1 + 5 -20.6692130 1 83 1.6909456 1 + 6 -20.6659059 1 84 1.7089956 1 + 7 -20.6659055 1 85 1.7860176 1 + 8 -11.3957234 1 86 1.8094853 1 + 9 -11.3952386 1 87 2.1029469 1 + 10 -11.3952383 1 88 2.1074084 1 + 11 -4.1164849 1 89 2.1227652 1 + 12 -2.7058163 1 90 2.1858756 1 + 13 -2.6939482 1 91 2.3127367 1 + 14 -1.5061533 1 92 2.3970329 1 + 15 -1.5034868 1 93 2.8461696 1 + 16 -1.5034841 1 94 2.9357780 1 + 17 -0.8385247 1 95 2.9385016 1 + 18 -0.8063869 1 96 2.9393482 1 + 19 -0.8028751 1 97 2.9526388 1 + 20 -0.7029684 1 98 3.0598514 1 + 21 -0.6550173 1 99 3.0634704 1 + 22 -0.6410889 1 100 3.2952060 1 + 23 -0.6359290 1 101 3.4798815 1 + 24 -0.6297093 1 102 3.4844893 1 + 25 -0.6159699 1 103 3.5599601 1 + 26 -0.5995369 1 104 3.7352961 1 + 27 -0.4907287 1 105 3.8272640 1 + 28 -0.3328277 1 106 3.8453405 1 + 29 -27.4038594 2 107 3.8467261 1 + 30 -20.6659059 2 108 4.1587567 1 + 31 -11.3952386 2 109 4.2887342 1 + 32 -2.6939482 2 110 4.4942185 1 + 33 -1.5034841 2 111 0.1084203 2 + 34 -0.8063869 2 112 0.1142995 2 + 35 -0.6550173 2 113 0.1377217 2 + 36 -0.6410889 2 114 0.1542333 2 + 37 -0.6316086 2 115 0.1932770 2 + 38 -0.6297093 2 116 0.3652091 2 + 39 -0.6159699 2 117 0.3909731 2 + 40 -0.4907287 2 118 0.5381585 2 + 41 -0.3328277 2 119 0.6496448 2 + 42 0.0242886 1 120 0.7208534 2 + 43 0.0881648 1 121 0.7719427 2 + 44 0.1084203 1 122 0.7961617 2 + 45 0.1142995 1 123 0.8689349 2 + 46 0.1324472 1 124 0.9233564 2 + 47 0.1542333 1 125 1.0195533 2 + 48 0.1932770 1 126 1.2288789 2 + 49 0.2547688 1 127 1.2446259 2 + 50 0.3019158 1 128 1.2817248 2 + 51 0.3652091 1 129 1.2881524 2 + 52 0.3909731 1 130 1.2963770 2 + 53 0.3947120 1 131 1.3183489 2 + 54 0.5187041 1 132 1.3545436 2 + 55 0.5369341 1 133 1.4072707 2 + 56 0.5381585 1 134 1.4343786 2 + 57 0.6496448 1 135 1.4459576 2 + 58 0.6749309 1 136 1.4811301 2 + 59 0.7208534 1 137 1.5649377 2 + 60 0.7800729 1 138 1.6909456 2 + 61 0.7961617 1 139 1.7860176 2 + 62 0.8289398 1 140 2.1074084 2 + 63 0.8689349 1 141 2.1858756 2 + 64 0.9101832 1 142 2.3970329 2 + 65 0.9233564 1 143 2.9347106 2 + 66 0.9918985 1 144 2.9357780 2 + 67 1.0195533 1 145 2.9385016 2 + 68 1.0199321 1 146 2.9393482 2 + 69 1.1775742 1 147 3.0634704 2 + 70 1.2288789 1 148 3.2319755 2 + 71 1.2446259 1 149 3.2952060 2 + 72 1.2817248 1 150 3.4798815 2 + 73 1.2891959 1 151 3.5599601 2 + 74 1.2963770 1 152 3.7352961 2 + 75 1.3276895 1 153 3.8453405 2 + 76 1.3545436 1 154 3.9332373 2 + 77 1.4072707 1 155 4.1587567 2 + 78 1.4343786 1 +------------------------------------------------------------------------ + -261.35972449495659 -31.927603562326166 -27.413784002135479 -27.403859369478639 -20.669213026743556 -20.665905884271890 -20.665905502465566 -11.395723361163476 -11.395238579614437 -11.395238330086498 -4.1164848710373780 -2.7058163230991985 -2.6939482412431004 -1.5061532624363476 -1.5034868228937668 -1.5034841289766125 -0.83852468216598597 -0.80638692138321366 -0.80287506032641220 -0.70296841530258392 -0.65501725574806768 -0.64108885405127758 -0.63592898640916551 -0.62970933753740177 -0.61596988590730373 -0.59953689593261461 -0.49072872274334389 -0.33282770618931051 -27.403859369479456 -20.665905884271407 -11.395238579614126 -2.6939482412430671 -1.5034841289763683 -0.80638692138298695 -0.65501725574788838 -0.64108885405150373 -0.63160860871303581 -0.62970933753723568 -0.61596988590714696 -0.49072872274298318 -0.33282770619083463 2.4288550915696906E-002 8.8164754906486315E-002 0.10842029310488788 0.11429946668303155 0.13244719976840805 0.15423327530332917 0.19327697595834645 0.25476882606009793 0.30191582590993982 0.36520910576580062 0.39097310394371065 0.39471195174877616 0.51870407364000237 0.53693412407179630 0.53815853582521889 0.64964478632985345 0.67493086784890888 0.72085341443635487 0.78007288998418978 0.79616170403913067 0.82893979238859106 0.86893488104114602 0.91018322839105836 0.92335639955941673 0.99189846066049348 1.0195533079936336 1.0199321445583120 1.1775742276381682 1.2288788601006702 1.2446258721156338 1.2817248039167806 1.2891959465792995 1.2963769682816482 1.3276895408302147 1.3545435998273008 1.4072707432316649 1.4343786039263688 1.4811301025183619 1.5443328270420404 1.5649376925270491 1.5750967310417125 1.6909456364854463 1.7089955821378187 1.7860175572582768 1.8094852685566329 2.1029469217190595 2.1074083765355955 2.1227652194924893 2.1858755538343737 2.3127367057895034 2.3970329473926792 2.8461695886176512 2.9357780078619595 2.9385015886477768 2.9393481523575251 2.9526387743481184 3.0598514295792953 3.0634703756459229 3.2952060343888037 3.4798815421886422 3.4844893308793292 3.5599601137111008 3.7352961446599990 3.8272640312630153 3.8453404621678775 3.8467260678224622 4.1587567100319651 4.2887341604556877 4.4942184626424693 0.10842029310613138 0.11429946668431756 0.13772171994083979 0.15423327530252695 0.19327697595892510 0.36520910577117843 0.39097310395011287 0.53815853585953766 0.64964478633279510 0.72085341443492834 0.77194271861876884 0.79616170403803332 0.86893488103779637 0.92335639956645355 1.0195533079980910 1.2288788601054641 1.2446258721140830 1.2817248039167253 1.2881524266190012 1.2963769682864179 1.3183489033946971 1.3545435998230388 1.4072707432316105 1.4343786039273336 1.4459575789521117 1.4811301025333403 1.5649376925473415 1.6909456364843864 1.7860175572615975 2.1074083765367329 2.1858755538344545 2.3970329473967005 2.9347105903195017 2.9357780078620008 2.9385015886478163 2.9393481523573235 3.0634703756426478 3.2319755248286253 3.2952060343887939 3.4798815421893394 3.5599601137096313 3.7352961446596420 3.8453404621680507 3.9332373308686739 4.1587567100308629 + @CHECKOUT-I, Total execution time (CPU/WALL): 223.10/ 26.88 seconds. +--executable xvtran finished with status 0 in 26.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774660 + PPPH 15378257 + PPHH 5491490 + PHPH 2842328 + PHHH 2029155 + HHHH 188759 + + TOTAL 36704649 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.60/ 4.25 seconds. +--executable xintprc finished with status 0 in 4.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.53/ 2.65 seconds. +--executable xfillfc finished with status 0 in 2.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94256 1.94256 1.94189 1.94189 1.93979 1.93857 + 1.93857 1.93433 1.93318 1.93318 1.91659 1.90713 1.90713 1.87574 + 1.87574 0.12284 0.12284 0.10253 0.10253 0.08693 0.07810 0.07014 + 0.06761 0.06761 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01703 0.01703 0.01235 0.01210 0.01210 0.01171 0.01154 + 0.00934 0.00934 0.00930 0.00875 0.00875 0.00832 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00519 0.00519 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00197 0.00197 0.00171 0.00154 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 410.84/ 20.51 seconds. +--executable xdens finished with status 0 in 20.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.39/ 5.62 seconds. +--executable xanti finished with status 0 in 5.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.44/ 8.72 seconds. +--executable xbcktrn finished with status 0 in 8.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3711706607 + FE#1 y 0.0000000000 + C #2 x 1.3341865891 + C #2 y -0.0000000000 + C #3 x 0.0234412645 + C #3 y 1.4447465413 + C #3 z -2.5023744136 + C #4 x 0.0117206323 + C #4 y -1.4447465413 + O #5 x -1.6910808361 + O #5 y 0.0000000000 + O #6 x -0.0329588737 + O #6 y -1.7017842852 + O #6 z 2.9475768455 + O #7 x -0.0164794369 + O #7 y 1.7017842852 + + + FE#1 0.3711706607 0.0000000000 0.0000000000 + C #2 1.3341865891 -0.0000000000 0.0000000000 + C #3 1 0.0117206323 0.7223732706 -1.2511872068 + C #3 2 0.0117206323 0.7223732706 1.2511872068 + C #4 0.0117206323 -1.4447465413 0.0000000000 + O #5 -1.6910808361 0.0000000000 0.0000000000 + O #6 1 -0.0164794369 -0.8508921426 1.4737884228 + O #6 2 -0.0164794369 -0.8508921426 -1.4737884228 + O #7 -0.0164794369 1.7017842852 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.2530277566 + FE#1 y -0.0000000005 + C #2 x 4.9043848227 + C #2 y 0.0000000002 + C #3 x -8.7129162729 + C #3 y 2.5923447715 + C #3 z -4.4900728544 + C #4 x -4.3564581363 + C #4 y -2.5923447712 + O #5 x 57.6246929902 + O #5 y -0.0000000000 + O #6 x -4.8044504314 + O #6 y 54.9241834379 + O #6 z -95.1314762788 + O #7 x -2.4022252157 + O #7 y -54.9241834379 + + + FE#1 -42.2530277566 -0.0000000005 0.0000000000 + C #2 4.9043848227 0.0000000002 0.0000000000 + C #3 1 -4.3564581364 1.2961723858 -2.2450364272 + C #3 2 -4.3564581364 1.2961723858 2.2450364272 + C #4 -4.3564581363 -2.5923447712 0.0000000000 + O #5 57.6246929902 -0.0000000000 0.0000000000 + O #6 1 -2.4022252157 27.4620917190 -47.5657381394 + O #6 2 -2.4022252157 27.4620917190 47.5657381394 + O #7 -2.4022252157 -54.9241834379 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1070241177 + FE#1 y 0.0000000000 + C #2 x 0.7090674909 + C #2 y -0.0000000000 + C #3 x -0.0156414367 + C #3 y 0.7103353294 + C #3 z -1.2303368810 + C #4 x -0.0078207183 + C #4 y -0.7103353295 + O #5 x -0.7744786293 + O #5 y 0.0000000000 + O #6 x -0.0121005495 + O #6 y -0.7809576444 + O #6 z 1.3526583187 + O #7 x -0.0060502748 + O #7 y 0.7809576444 + + + FE#1 0.1070241177 0.0000000000 0.0000000000 + C #2 0.7090674909 -0.0000000000 0.0000000000 + C #3 1 -0.0078207183 0.3551676647 -0.6151684405 + C #3 2 -0.0078207183 0.3551676647 0.6151684405 + C #4 -0.0078207183 -0.7103353295 0.0000000000 + O #5 -0.7744786293 0.0000000000 0.0000000000 + O #6 1 -0.0060502748 -0.3904788222 0.6763291594 + O #6 2 -0.0060502748 -0.3904788222 -0.6763291594 + O #7 -0.0060502748 0.7809576444 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.86294830 -4.73514309 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.69 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.5268232201 + FE#1 y 0.0000000005 + C #2 x 1.9032051683 + C #2 y -0.0000000002 + C #3 x 3.6799813667 + C #3 y 2.5203841723 + C #3 z -4.3654334415 + C #4 x 1.8399906832 + C #4 y -2.5203841725 + O #5 x -33.4846697747 + O #5 y 0.0000000000 + O #6 x 2.3564462242 + O #6 y -31.7899432614 + O #6 z 55.0617968985 + O #7 x 1.1782231121 + O #7 y 31.7899432613 + + + FE#1 22.5268232201 0.0000000005 0.0000000000 + C #2 1.9032051683 -0.0000000002 0.0000000000 + C #3 1 1.8399906833 1.2601920861 -2.1827167207 + C #3 2 1.8399906833 1.2601920861 2.1827167207 + C #4 1.8399906832 -2.5203841725 0.0000000000 + O #5 -33.4846697747 0.0000000000 0.0000000000 + O #6 1 1.1782231121 -15.8949716307 27.5308984492 + O #6 2 1.1782231121 -15.8949716307 -27.5308984492 + O #7 1.1782231121 31.7899432613 0.0000000000 + + + Evaluation of 2e integral derivatives required 84.51 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0003978713 + FE#1 y -0.0000000000 + C #2 x 0.0002089547 + C #2 y 0.0000000000 + C #3 x -0.0001127496 + C #3 y 0.0000890462 + C #3 z -0.0001542325 + C #4 x -0.0000563748 + C #4 y -0.0000890462 + O #5 x 0.0001378365 + O #5 y -0.0000000000 + O #6 x 0.0001468031 + O #6 y -0.0001082157 + O #6 z 0.0001874350 + O #7 x 0.0000734015 + O #7 y 0.0001082157 + + + FE#1 -0.0003978713 -0.0000000000 0.0000000000 + C #2 0.0002089547 0.0000000000 0.0000000000 + C #3 1 -0.0000563748 0.0000445231 -0.0000771163 + C #3 2 -0.0000563748 0.0000445231 0.0000771163 + C #4 -0.0000563748 -0.0000890462 0.0000000000 + O #5 0.0001378365 -0.0000000000 0.0000000000 + O #6 1 0.0000734015 -0.0000541078 0.0000937175 + O #6 2 0.0000734015 -0.0000541078 -0.0000937175 + O #7 0.0000734015 0.0001082157 0.0000000000 + + + Molecular gradient norm 0.602E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.44761241 -1.13771745 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 88.19/ 53.87 seconds. +--executable xvdint finished with status 0 in 53.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 10. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000397871271702 -0.000000000000020 0.000000000000000 + 0.000208954650991 0.000000000000057 0.000000000000000 + -0.000056374817304 0.000044523097691 -0.000077116267511 + -0.000056374817304 0.000044523097691 0.000077116267511 + -0.000056374817267 -0.000089046194727 0.000000000000000 + 0.000137836495003 -0.000000000000036 0.000000000000000 + 0.000073401525894 -0.000054107833314 0.000093717516357 + 0.000073401525894 -0.000054107833314 -0.000093717516357 + 0.000073401525864 0.000108215665838 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .46688E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.339063953872860 0.000208954650983 + [rFeCE] 3.493308121217637 0.000090826054328 + [aCAxC] 1.603203229163885 0.000140064217895 + [rFeCE] 3.493308121217637 0.000090826054328 + [aCAxC] 1.603203229163885 0.000140064217895 + [dC ] 2.094395102393197 0.000000000000000 + [rFeCE] 3.493308121217637 0.000090826054328 + [aCAxC] 1.603203229163885 0.000140064217895 + [dnC ] -2.094395102393197 -0.000000000000310 + [rFeOA] 5.531929741209297 0.000137836494995 + [aCAxC] 1.603203229163885 0.000140064217895 + [d0 ] 0.000000000000000 -0.000000000000030 + [rFeOE] 5.679691684230626 -0.000109335545395 + [aCAxO] 1.586229400399282 -0.000407363110286 + [d0 ] 0.000000000000000 -0.000000000000030 + [rFeOE] 5.679691684230626 -0.000109335545395 + [aCAxO] 1.586229400399282 -0.000407363110286 + [d0 ] 0.000000000000000 -0.000000000000030 + [rFeOE] 5.679691684230626 -0.000109335545395 + [aCAxO] 1.586229400399282 -0.000407363110286 + [d0 ] -0.000000000000000 -0.000000000000030 + 9 -1 0 **** + Hessian from cycle 9 read. + BFGS update using last two gradients and previous step. + Optimization cycle 10. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.217746 0.213095 -0.006689 -0.978394 0.055360 + rFeCE 0.213095 1.656301 -0.128692 0.025249 -0.705944 + aCAxC -0.006689 -0.128692 1.085695 -0.046053 0.117084 + rFeOA -0.978394 0.025249 -0.046053 1.150870 0.232308 + rFeOE 0.055360 -0.705944 0.117084 0.232308 1.583023 + aCAxO -0.033539 0.200764 -0.597967 -0.009909 -0.158875 + + aCAxO + rFeCA -0.033539 + rFeCE 0.200764 + aCAxC -0.597967 + rFeOA -0.009909 + rFeOE -0.158875 + aCAxO 0.667929 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.622721 0.216663 0.211919 0.102232 0.642509 + rFeCE -0.209842 -0.031133 0.664673 -0.197854 -0.279120 + aCAxC 0.195324 -0.533062 0.041415 -0.783214 0.183715 + rFeOA 0.642833 0.230407 0.230979 -0.061502 -0.616362 + rFeOE -0.210497 -0.111715 0.676477 0.250354 0.266435 + aCAxO 0.269239 -0.776122 -0.024750 0.520114 -0.156951 + + 6 + rFeCA 0.311604 + rFeCE 0.629407 + aCAxC -0.169715 + rFeOA -0.310873 + rFeOE -0.593232 + aCAxO 0.171406 + The eigenvalues of the Hessian matrix: + 0.10063 0.25472 0.99904 1.41011 2.09299 2.50407 + Gradients along Hessian eigenvectors: + 0.00009 0.00049 0.00008 -0.00065 0.00012 0.00007 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00171. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0002089547 -0.0005245129 1.7669565414 1.7664320286 + rFeCE 0.0000908261 0.0000311266 1.8485790393 1.8486101659 + aCAxC 0.0001400642 0.0138086634 91.8567787328 91.8705873962 + rFeOA 0.0001378365 -0.0005431392 2.9273711370 2.9268279977 + rFeOE -0.0001093355 0.0001422316 3.0055633895 3.0057056211 + aCAxO -0.0004073631 0.0497187602 90.8842499824 90.9339687427 +-------------------------------------------------------------------------- + Minimum force: 0.000090826 / RMS force: 0.000211513 + Updating structure... + Rotational constants (in cm-1): + 0.0303039254 0.0393093767 0.0393093767 + Rotational constants (in MHz): + 908.4889570330 1178.4656316444 1178.4656316444 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71450292 0.00000000 -0.00000000 + C 6 2.62356984 0.00000000 -0.00000000 + C 6 -0.82853379 1.74575267 -3.02373232 + C 6 -0.82853379 -3.49150534 0.00000000 + C 6 -0.82853379 1.74575267 3.02373232 + O 8 4.81640043 0.00000000 -0.00000000 + O 8 -0.80708689 2.83960292 -4.91833654 + O 8 -0.80708689 -5.67920585 0.00000000 + O 8 -0.80708689 2.83960292 4.91833654 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76643 0.00000 + C [ 3] 1.84861 2.59823 0.00000 + C [ 4] 1.84861 2.59823 3.20018 0.00000 + C [ 5] 1.84861 2.59823 3.20018 3.20018 0.00000 + O [ 6] 2.92683 1.16040 3.51239 3.51239 3.51239 + O [ 7] 3.00571 3.51107 1.15774 4.24245 4.24245 + O [ 8] 3.00571 3.51107 4.24245 1.15774 4.24245 + O [ 9] 3.00571 3.51107 4.24245 4.24245 1.15774 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.22935 0.00000 + O [ 8] 4.22935 5.20534 0.00000 + O [ 9] 4.22935 5.20534 5.20534 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303039254 0.0393093767 0.0393093767 + Rotational constants (in MHz): + 908.4889570330 1178.4656316444 1178.4656316444 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.48/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.714502923693986 0.000000000000001 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 578.5957591443 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.69/ 0.10 SECONDS. + @TWOEL-I, 11921461 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14785623 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7648521 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34355605. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 54.39/ 19.07 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 55.48/ 19.21 seconds. +--executable xvmol finished with status 0 in 19.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.19/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224748693301080 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225035157892762 0.2029665582D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.225035971568559 0.5984753915D-03 + current occupation vector + 28 13 + 28 13 + 3 -1713.225035947591550 0.1216935610D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225036219814228 0.1010052217D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.225036232215643 0.9769641046D-04 + current occupation vector + 28 13 + 28 13 + 6 -1713.225036237316999 0.1301697619D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.225036237606218 0.1282533225D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.225036237614859 0.1002823702D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.225036237639870 0.7535397988D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.225036237628501 0.6821000595D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.225036237636232 0.3727321862D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.225036237636687 0.4004918411D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.225036237644417 0.1306906650D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.225036237645782 0.3059068714D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.225036237635777 0.3119820553D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.225036237631230 0.1321192585D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.225036237658060 0.1007701913D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.225036237634413 0.3516190716D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.225036237633958 0.1762229995D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.225036237632139 0.1362713276D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225036237660333 0.1786550907D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.225036237643963 0.5784465795D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.225036237637596 0.9006331236D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225036237632139 0.2529536580D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225036237615768 0.3941376558D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225036237625318 0.4215200189D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225036237632594 0.9275296087D-09 + current occupation vector + 28 13 + 28 13 + 28 -1713.225036237635777 0.3483165312D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225036237632139 0.6020810517D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225036237631684 0.1085065815D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.225036237620770 0.7467373386D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225036237635322 0.7942313474D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225036237633958 0.3812550275D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225036237638051 0.3900200163D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.225036237631230 0.2706892488D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.225036237632594 0.3036060292D-09 + current occupation vector + 28 13 + 28 13 + 37 -1713.225036237628046 0.1938205152D-09 + current occupation vector + 28 13 + 28 13 + 38 -1713.225036237638960 0.1421667228D-09 + current occupation vector + 28 13 + 28 13 + 39 -1713.225036237629865 0.1788706960D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999943 + E(SCF)= -1713.225036237642144 0.4703970546D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597629769 -7111.9607156972 A1 A' (1) + 2 2 -31.9276489287 -868.7954960606 A1 A' (1) + 3 3 -27.4138312884 -745.9682736525 A1 A' (1) + 4 98 -27.4039023119 -745.6980924653 E A'' (2) + 5 4 -27.4039023119 -745.6980924653 E A' (1) + 6 5 -20.6691253063 -562.4354932526 A1 A' (1) + 7 6 -20.6659352201 -562.3486865937 A' (1) + 8 99 -20.6659352201 -562.3486865936 A'' (2) + 9 7 -20.6659348373 -562.3486761760 A' (1) + 10 8 -11.3956390676 -310.0911037570 A1 A' (1) + 11 9 -11.3952821065 -310.0813903499 A' (1) + 12 100 -11.3952821065 -310.0813903499 A'' (2) + 13 10 -11.3952818448 -310.0813832287 A' (1) + 14 11 -4.1165261391 -112.0163710472 A1 A' (1) + 15 12 -2.7058727338 -73.6305403910 A1 A' (1) + 16 13 -2.6939830425 -73.3070054424 E A' (1) + 17 101 -2.6939830425 -73.3070054424 E A'' (2) + 18 14 -1.5061001224 -40.9830678699 A1 A' (1) + 19 15 -1.5034656875 -40.9113812519 A' (1) + 20 16 -1.5034647405 -40.9113554825 A' (1) + 21 102 -1.5034647405 -40.9113554824 A'' (2) + 22 17 -0.8385176363 -22.8172248888 A1 A' (1) + 23 18 -0.8064067046 -21.9434420150 E A' (1) + 24 103 -0.8064067046 -21.9434420150 E A'' (2) + 25 19 -0.8028574631 -21.8468622429 A1 A' (1) + 26 20 -0.7029599363 -19.1285123405 A1 A' (1) + 27 21 -0.6549983432 -17.8234110431 E A' (1) + 28 104 -0.6549983432 -17.8234110431 E A'' (2) + 29 105 -0.6410853759 -17.4448199555 E A'' (2) + 30 22 -0.6410853759 -17.4448199555 E A' (1) + 31 23 -0.6359338559 -17.3046399686 A1 A' (1) + 32 106 -0.6316044508 -17.1868308673 A2 A'' (2) + 33 24 -0.6297451655 -17.1362371432 E A' (1) + 34 107 -0.6297451655 -17.1362371431 E A'' (2) + 35 25 -0.6159391409 -16.7605561141 E A' (1) + 36 108 -0.6159391409 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57 116 0.3651125243 9.9352168818 E A'' (2) + 58 39 0.3910282117 10.6404185901 E A' (1) + 59 117 0.3910282118 10.6404185905 E A'' (2) + 60 40 0.3948491835 10.7443925175 A1 A' (1) + 61 41 0.5186373744 14.1128404391 A1 A' (1) + 62 42 0.5369114469 14.6101032346 A1 A' (1) + 63 43 0.5381299056 14.6432591808 E A' (1) + 64 118 0.5381299056 14.6432591816 E A'' (2) + 65 44 0.6497548625 17.6807286806 E A' (1) + 66 119 0.6497548626 17.6807286813 E A'' (2) + 67 45 0.6749855711 18.3672911638 A1 A' (1) + 68 46 0.7209377876 19.6177145449 E A' (1) + 69 120 0.7209377876 19.6177145449 E A'' (2) + 70 121 0.7719296576 21.0052738708 A2 A'' (2) + 71 47 0.7802017349 21.2303685367 A1 A' (1) + 72 48 0.7960673818 21.6620947384 E A' (1) + 73 122 0.7960673818 21.6620947385 E A'' (2) + 74 49 0.8288739178 22.5548059667 A1 A' (1) + 75 50 0.8689193250 23.6444968952 E A' (1) + 76 123 0.8689193250 23.6444968954 E A'' (2) + 77 51 0.9102224442 24.7684119082 A1 A' (1) + 78 124 0.9233859792 25.1266099071 E A'' (2) + 79 52 0.9233859792 25.1266099072 E A' (1) + 80 53 0.9917957744 26.9881350711 A1 A' (1) + 81 54 1.0195182321 27.7425014969 E A' (1) + 82 125 1.0195182321 27.7425014969 E A'' (2) + 83 55 1.0200032858 27.7557004782 A1 A' (1) + 84 56 1.1774331058 32.0395836700 A1 A' (1) + 85 57 1.2289043879 33.4401884602 E A' (1) + 86 126 1.2289043879 33.4401884604 E A'' (2) + 87 58 1.2446515853 33.8686914862 E A' (1) + 88 127 1.2446515853 33.8686914863 E A'' (2) + 89 59 1.2815885516 34.8737974396 E A' (1) + 90 128 1.2815885516 34.8737974396 E A'' (2) + 91 129 1.2881529017 35.0524224854 A2 A'' (2) + 92 60 1.2894197820 35.0868960523 A1 A' (1) + 93 61 1.2967820676 35.2872340290 E A' (1) + 94 130 1.2967820677 35.2872340291 E A'' (2) + 95 131 1.3183204043 35.8733219644 A2 A'' (2) + 96 62 1.3278891836 36.1337016879 A1 A' (1) + 97 63 1.3541855205 36.8492613935 E A' (1) + 98 132 1.3541855205 36.8492613936 E A'' (2) + 99 64 1.4074563734 38.2988349944 E A' (1) + 100 133 1.4074563734 38.2988349944 E A'' (2) + 101 134 1.4344291240 39.0328008534 E A'' (2) + 102 65 1.4344291240 39.0328008534 E A' (1) + 103 135 1.4458816025 39.3444386365 A2 A'' (2) + 104 66 1.4811151418 40.3031919839 E A' (1) + 105 136 1.4811151418 40.3031919839 E A'' (2) + 106 67 1.5448398510 42.0372294765 A1 A' (1) + 107 68 1.5647388190 42.5787079247 E A' (1) + 108 137 1.5647388191 42.5787079278 E A'' (2) + 109 69 1.5749795970 42.8573736603 A1 A' (1) + 110 70 1.6908032657 46.0090959181 E A' (1) + 111 138 1.6908032657 46.0090959182 E A'' (2) + 112 71 1.7089813785 46.5037475144 A1 A' (1) + 113 72 1.7862085588 48.6052059269 E A' (1) + 114 139 1.7862085589 48.6052059275 E A'' (2) + 115 73 1.8087180820 49.2177211921 A1 A' (1) + 116 74 2.1029272507 57.2235596801 A1 A' (1) + 117 75 2.1071507978 57.3384882401 E A' (1) + 118 140 2.1071507978 57.3384882402 E A'' (2) + 119 76 2.1228787782 57.7664683454 A1 A' (1) + 120 141 2.1862332856 59.4904321364 E A'' (2) + 121 77 2.1862332856 59.4904321364 E A' (1) + 122 78 2.3132306377 62.9462057759 A1 A' (1) + 123 79 2.3971901269 65.2308596245 E A' (1) + 124 142 2.3971901269 65.2308596248 E A'' (2) + 125 80 2.8464394934 77.4555563792 A1 A' (1) + 126 143 2.9346866754 79.8568842838 A2 A'' (2) + 127 81 2.9358306359 79.8880130318 E A' (1) + 128 144 2.9358306359 79.8880130318 E A'' (2) + 129 82 2.9385173621 79.9611225675 E A' (1) + 130 145 2.9385173621 79.9611225675 E A'' (2) + 131 146 2.9392834368 79.9819685193 E A'' (2) + 132 83 2.9392834368 79.9819685193 E A' (1) + 133 84 2.9526140585 80.3447131773 A1 A' (1) + 134 85 3.0598302038 83.2622128157 A1 A' (1) + 135 86 3.0636837931 83.3670743102 E A' (1) + 136 147 3.0636837931 83.3670743103 E A'' (2) + 137 148 3.2318917241 87.9442448118 A2 A'' (2) + 138 87 3.2952147436 89.6673517735 E A' (1) + 139 149 3.2952147436 89.6673517735 E A'' (2) + 140 150 3.4799883493 94.6952971999 E A'' (2) + 141 88 3.4799883493 94.6952971999 E A' (1) + 142 89 3.4844421496 94.8164912677 A1 A' (1) + 143 90 3.5599153363 96.8702210881 E A' (1) + 144 151 3.5599153363 96.8702210881 E A'' (2) + 145 91 3.7351372136 101.6382507715 E A' (1) + 146 152 3.7351372136 101.6382507715 E A'' (2) + 147 92 3.8271394602 104.1417591761 A1 A' (1) + 148 93 3.8455024597 104.6414417978 E A' (1) + 149 153 3.8455024597 104.6414417979 E A'' (2) + 150 94 3.8468848880 104.6790595824 A1 A' (1) + 151 154 3.9331573805 107.0266534533 A2 A'' (2) + 152 95 4.1589221825 113.1700260398 E A' (1) + 153 155 4.1589221825 113.1700260400 E A'' (2) + 154 96 4.2891425934 116.7135035658 A1 A' (1) + 155 97 4.4944367594 122.2998418277 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 110.21/ 11.85 seconds. +--executable xvscf finished with status 0 in 11.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11921461 AO integrals were read. + 7477438 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7648521 AO integrals were read. + 5301342 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14785623 AO integrals were read. + 10289627 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061001 1 70 2.1029273 1 + 2 -1.5034657 1 71 2.1071508 1 + 3 -1.5034647 1 72 2.1228788 1 + 4 -0.8385176 1 73 2.1862333 1 + 5 -0.8064067 1 74 2.3132306 1 + 6 -0.8028575 1 75 2.3971901 1 + 7 -0.7029599 1 76 2.8464395 1 + 8 -0.6549983 1 77 2.9358306 1 + 9 -0.6410854 1 78 2.9385174 1 + 10 -0.6359339 1 79 2.9392834 1 + 11 -0.6297452 1 80 2.9526141 1 + 12 -0.6159391 1 81 3.0598302 1 + 13 -0.5995430 1 82 3.0636838 1 + 14 -0.4907483 1 83 3.2952147 1 + 15 -0.3328570 1 84 3.4799883 1 + 16 -1.5034647 2 85 3.4844421 1 + 17 -0.8064067 2 86 3.5599153 1 + 18 -0.6549983 2 87 3.7351372 1 + 19 -0.6410854 2 88 3.8271395 1 + 20 -0.6316045 2 89 3.8455025 1 + 21 -0.6297452 2 90 3.8468849 1 + 22 -0.6159391 2 91 4.1589222 1 + 23 -0.4907483 2 92 4.2891426 1 + 24 -0.3328570 2 93 4.4944368 1 + 25 0.0242533 1 94 0.1084442 2 + 26 0.0880950 1 95 0.1143296 2 + 27 0.1084442 1 96 0.1376756 2 + 28 0.1143296 1 97 0.1542307 2 + 29 0.1324277 1 98 0.1931930 2 + 30 0.1542307 1 99 0.3651125 2 + 31 0.1931930 1 100 0.3910282 2 + 32 0.2547735 1 101 0.5381299 2 + 33 0.3018717 1 102 0.6497549 2 + 34 0.3651125 1 103 0.7209378 2 + 35 0.3910282 1 104 0.7719297 2 + 36 0.3948492 1 105 0.7960674 2 + 37 0.5186374 1 106 0.8689193 2 + 38 0.5369114 1 107 0.9233860 2 + 39 0.5381299 1 108 1.0195182 2 + 40 0.6497549 1 109 1.2289044 2 + 41 0.6749856 1 110 1.2446516 2 + 42 0.7209378 1 111 1.2815886 2 + 43 0.7802017 1 112 1.2881529 2 + 44 0.7960674 1 113 1.2967821 2 + 45 0.8288739 1 114 1.3183204 2 + 46 0.8689193 1 115 1.3541855 2 + 47 0.9102224 1 116 1.4074564 2 + 48 0.9233860 1 117 1.4344291 2 + 49 0.9917958 1 118 1.4458816 2 + 50 1.0195182 1 119 1.4811151 2 + 51 1.0200033 1 120 1.5647388 2 + 52 1.1774331 1 121 1.6908033 2 + 53 1.2289044 1 122 1.7862086 2 + 54 1.2446516 1 123 2.1071508 2 + 55 1.2815886 1 124 2.1862333 2 + 56 1.2894198 1 125 2.3971901 2 + 57 1.2967821 1 126 2.9346867 2 + 58 1.3278892 1 127 2.9358306 2 + 59 1.3541855 1 128 2.9385174 2 + 60 1.4074564 1 129 2.9392834 2 + 61 1.4344291 1 130 3.0636838 2 + 62 1.4811151 1 131 3.2318917 2 + 63 1.5448399 1 132 3.2952147 2 + 64 1.5647388 1 133 3.4799883 2 + 65 1.5749796 1 134 3.5599153 2 + 66 1.6908033 1 135 3.7351372 2 + 67 1.7089814 1 136 3.8455025 2 + 68 1.7862086 1 137 3.9331574 2 + 69 1.8087181 1 138 4.1589222 2 +------------------------------------------------------------------------ + -1.5061001224177102 -1.5034656875225376 -1.5034647405126926 -0.83851763629162746 -0.80640670459372787 -0.80285746306083994 -0.70295993626480835 -0.65499834319726735 -0.64108537588931080 -0.63593385585162088 -0.62974516551619308 -0.61593914089949964 -0.59954303923994701 -0.49074825371813785 -0.33285701508928867 -1.5034647405118249 -0.80640670459302100 -0.65499834319702421 -0.64108537588992964 -0.63160445077833760 -0.62974516551566850 -0.61593914089924306 -0.49074825371812197 -0.33285701509274002 2.4253314058768207E-002 8.8094985514354948E-002 0.10844416008375043 0.11432957874641786 0.13242774223005518 0.15423065406010680 0.19319304011806235 0.25477353001861242 0.30187169774649175 0.36511252424798740 0.39102821174792141 0.39484918350517662 0.51863737435307344 0.53691144694153048 0.53812990562052787 0.64975486254010095 0.67498557106811241 0.72093778756082694 0.78020173486196920 0.79606738180193404 0.82887391777096675 0.86891932496265012 0.91022244419194898 0.92338597923608967 0.99179577437739896 1.0195182320976410 1.0200032857653487 1.1774331058094398 1.2289043878674537 1.2446515852706594 1.2815885516360568 1.2894197820274815 1.2967820676487114 1.3278891836107969 1.3541855205161148 1.4074563733650540 1.4344291240050258 1.4811151418292527 1.5448398509759000 1.5647388189994440 1.5749795969691738 1.6908032657415690 1.7089813785196382 1.7862085588371555 1.8087180820122557 2.1029272506614474 2.1071507977852182 2.1228787782043597 2.1862332856041951 2.3132306377287040 2.3971901268545048 2.8464394933780999 2.9358306359311319 2.9385173620927145 2.9392834367733598 2.9526140584720597 3.0598302038423197 3.0636837930936571 3.2952147436015160 3.4799883492837398 3.4844421495919984 3.5599153363174847 3.7351372136241392 3.8271394601753834 3.8455024597476810 3.8468848879774256 4.1589221825383671 4.2891425933808636 4.4944367594225900 0.10844416008557066 0.11432957874789390 0.13767564632722662 0.15423065405843916 0.19319304011910607 0.36511252425927410 0.39102821176371033 0.53812990564979180 0.64975486256743065 0.72093778756117444 0.77192965760182364 0.79606738180280379 0.86891932496939228 0.92338597923496735 1.0195182320988609 1.2289043878737638 1.2446515852726141 1.2815885516364143 1.2881529016790738 1.2967820676504263 1.3183204042616923 1.3541855205188909 1.4074563733650662 1.4344291240048017 1.4458816024955810 1.4811151418304198 1.5647388191150426 1.6908032657472094 1.7862085588607690 2.1071507977855770 2.1862332856039934 2.3971901268648357 2.9346866754231442 2.9358306359315045 2.9385173620929268 2.9392834367729135 3.0636837930959198 3.2318917240997282 3.2952147436018571 3.4799883492830288 3.5599153363179679 3.7351372136246130 3.8455024597490781 3.9331573804976823 4.1589221825447655 + @CHECKOUT-I, Total execution time (CPU/WALL): 123.46/ 19.80 seconds. +--executable xvtran finished with status 0 in 19.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774756 + PPPH 8991861 + PPHH 1877943 + PHPH 988417 + PHHH 412555 + HHHH 22875 + + TOTAL 23068407 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225036237642 a.u. + E2(AA) = -0.273600132638 a.u. + E2(AB) = -1.215242807248 a.u. + E2(TOT) = -1.762443072525 a.u. + Total MP2 energy = -1714.987479310167 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07785 [ 24 24 97 97]-0.07785 [ 24 15 97 30]-0.05458 +[ 15 24 30 97]-0.05458 [ 23 15 94 30] 0.04247 [ 15 23 30 94] 0.04247 +[ 24 14 97 27] 0.04247 [ 14 24 27 97] 0.04247 [ 24 24 97 95]-0.04237 +[ 24 24 95 97]-0.04237 [ 15 15 30 28]-0.04237 [ 15 15 28 30]-0.04237 +[ 24 23 97 94] 0.03925 [ 23 24 94 97] 0.03925 [ 15 14 30 27] 0.03925 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865933012. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.23/ 3.13 seconds. +--executable xintprc finished with status 0 in 3.17 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762443072525 a.u. + The total correlation energy is -1.417216101013 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98724144E-01. + Largest element of DIIS residual : 0.98724144E-01. + The total correlation energy is -1.726394203244 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.86096410E-01. + Largest element of DIIS residual : 0.20290315E-01. + The total correlation energy is -1.600172941260 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.37027761E-01. + Largest element of DIIS residual : 0.17743249E-01. + The total correlation energy is -1.604473984624 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10840875E-01. + Largest element of DIIS residual : 0.75361331E-02. + The total correlation energy is -1.623698400744 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38627050E-02. + Largest element of DIIS residual : 0.35820875E-02. + The total correlation energy is -1.624847491782 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36525818E-02. + Largest element of DIIS residual : 0.25873092E-02. + The total correlation energy is -1.625846082129 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13169502E-02. + Largest element of DIIS residual : 0.85954271E-03. + The total correlation energy is -1.627720161806 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.80063445E-03. + Largest element of DIIS residual : -0.39851664E-03. + The total correlation energy is -1.627214812239 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27745387E-03. + Largest element of DIIS residual : -0.17352892E-03. + The total correlation energy is -1.627138966491 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18438105E-03. + Largest element of DIIS residual : 0.11328712E-03. + The total correlation energy is -1.627313254166 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81460443E-04. + Largest element of DIIS residual : 0.77291974E-04. + The total correlation energy is -1.627208300313 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51737753E-04. + Largest element of DIIS residual : 0.32771713E-04. + The total correlation energy is -1.627255698113 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27632352E-04. + Largest element of DIIS residual : -0.21756494E-04. + The total correlation energy is -1.627271749492 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12571498E-04. + Largest element of DIIS residual : 0.11856352E-04. + The total correlation energy is -1.627259023325 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13481079E-04. + Largest element of DIIS residual : -0.72247028E-05. + The total correlation energy is -1.627259768881 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79852866E-05. + Largest element of DIIS residual : 0.44906265E-05. + The total correlation energy is -1.627265279549 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44438644E-05. + Largest element of DIIS residual : 0.35700217E-05. + The total correlation energy is -1.627258818340 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22792158E-05. + Largest element of DIIS residual : -0.19924538E-05. + The total correlation energy is -1.627261562729 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19839413E-05. + Largest element of DIIS residual : -0.17457683E-05. + The total correlation energy is -1.627260890462 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94806207E-06. + Largest element of DIIS residual : -0.91413448E-06. + The total correlation energy is -1.627260069948 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95202368E-06. + Largest element of DIIS residual : -0.59652128E-06. + The total correlation energy is -1.627259835216 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37333217E-06. + Largest element of DIIS residual : -0.32303157E-06. + The total correlation energy is -1.627260028957 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21810197E-06. + Largest element of DIIS residual : -0.14194242E-06. + The total correlation energy is -1.627259591094 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92320548E-07. + Largest element of DIIS residual : 0.15246197E-06. + The total correlation energy is -1.627259787468 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17297851E-06. + Largest element of DIIS residual : -0.76409811E-07. + The total correlation energy is -1.627259683728 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51709614E-07. + Largest element of DIIS residual : 0.64453568E-07. + The total correlation energy is -1.627259650752 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.68061176E-07. + Largest element of DIIS residual : -0.34755935E-07. + The total correlation energy is -1.627259659084 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29528126E-07. + Largest element of DIIS residual : 0.29587353E-07. + The total correlation energy is -1.627259684049 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19787330E-07. + Largest element of DIIS residual : 0.17185217E-07. + The total correlation energy is -1.627259665472 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16459530E-07. + Largest element of DIIS residual : 0.18471766E-07. + The total correlation energy is -1.627259685309 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.79007199E-08. + Largest element of DIIS residual : 0.71715377E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627259680937 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11137 [ 14 27 ] 0.11137 [ 13 33 ] 0.08159 +[ 13 25 ] 0.07025 [ 14 28 ]-0.06666 [ 23 95 ]-0.06666 +[ 13 32 ]-0.06656 [ 10 32 ] 0.05070 [ 20 96 ] 0.05034 +[ 18 94 ]-0.04807 [ 8 27 ]-0.04807 [ 13 36 ] 0.04593 +[ 8 28 ] 0.04534 [ 18 95 ] 0.04534 [ 10 33 ]-0.04405 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3074792725. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05822 [ 24 24 97 97]-0.05822 [ 23 23 94 94]-0.03370 +[ 14 14 27 27]-0.03370 [ 24 24 97 95]-0.02993 [ 24 24 95 97]-0.02993 +[ 15 15 30 28]-0.02993 [ 15 15 28 30]-0.02993 [ 23 15 94 30] 0.02897 +[ 15 23 30 94] 0.02897 [ 24 14 97 27] 0.02897 [ 14 24 27 97] 0.02897 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02834 [ 15 24 30 97]-0.02834 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805853514. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762443072525 -1714.987479310167 DIIS + 1 -1.417216101013 -1714.642252338655 DIIS + 2 -1.726394203244 -1714.951430440886 DIIS + 3 -1.600172941260 -1714.825209178902 DIIS + 4 -1.604473984624 -1714.829510222266 DIIS + 5 -1.623698400744 -1714.848734638386 DIIS + 6 -1.624847491782 -1714.849883729424 DIIS + 7 -1.625846082129 -1714.850882319771 DIIS + 8 -1.627720161806 -1714.852756399448 DIIS + 9 -1.627214812239 -1714.852251049881 DIIS + 10 -1.627138966491 -1714.852175204133 DIIS + 11 -1.627313254166 -1714.852349491809 DIIS + 12 -1.627208300313 -1714.852244537955 DIIS + 13 -1.627255698113 -1714.852291935755 DIIS + 14 -1.627271749492 -1714.852307987134 DIIS + 15 -1.627259023325 -1714.852295260967 DIIS + 16 -1.627259768881 -1714.852296006523 DIIS + 17 -1.627265279549 -1714.852301517191 DIIS + 18 -1.627258818340 -1714.852295055982 DIIS + 19 -1.627261562729 -1714.852297800372 DIIS + 20 -1.627260890462 -1714.852297128104 DIIS + 21 -1.627260069948 -1714.852296307590 DIIS + 22 -1.627259835216 -1714.852296072858 DIIS + 23 -1.627260028957 -1714.852296266599 DIIS + 24 -1.627259591094 -1714.852295828736 DIIS + 25 -1.627259787468 -1714.852296025110 DIIS + 26 -1.627259683728 -1714.852295921370 DIIS + 27 -1.627259650752 -1714.852295888394 DIIS + 28 -1.627259659084 -1714.852295896726 DIIS + 29 -1.627259684049 -1714.852295921692 DIIS + 30 -1.627259665472 -1714.852295903115 DIIS + 31 -1.627259680937 -1714.852295918580 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852295918580 + E(CCSD + T(CCSD)) = -1714.982830070640 + E(CCSD(T)) = -1714.949093106636 + @CHECKOUT-I, Total execution time (CPU/WALL): 28428.63/ 909.13 seconds. +--executable xvcc finished with status 0 in 909.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.63078945E-01. + Largest element of DIIS residual : -0.63078945E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.58047964E-01. + Largest element of DIIS residual : -0.73862928E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71707487E-02. + Largest element of DIIS residual : 0.23995866E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17193155E-02. + Largest element of DIIS residual : -0.18031499E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.70728108E-03. + Largest element of DIIS residual : 0.58210817E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.46938523E-03. + Largest element of DIIS residual : -0.43592110E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20128798E-03. + Largest element of DIIS residual : -0.15474292E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89890091E-04. + Largest element of DIIS residual : 0.80499279E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51438906E-04. + Largest element of DIIS residual : -0.50211689E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.26993073E-04. + Largest element of DIIS residual : 0.26728719E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19328957E-04. + Largest element of DIIS residual : -0.14707242E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76152312E-05. + Largest element of DIIS residual : -0.43273203E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59249329E-05. + Largest element of DIIS residual : -0.44898031E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30095977E-05. + Largest element of DIIS residual : -0.37377702E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18276581E-05. + Largest element of DIIS residual : -0.14247490E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13982916E-05. + Largest element of DIIS residual : -0.94962579E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54255123E-06. + Largest element of DIIS residual : -0.37775865E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33980793E-06. + Largest element of DIIS residual : -0.30618029E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20943811E-06. + Largest element of DIIS residual : -0.15164341E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18978491E-06. + Largest element of DIIS residual : 0.15100118E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.53044372E-07. + Largest element of DIIS residual : -0.47021233E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31915245E-07. + Largest element of DIIS residual : 0.17450983E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16759905E-07. + Largest element of DIIS residual : -0.14548585E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88237054E-08. + Largest element of DIIS residual : -0.86566956E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1923.10/ 67.09 seconds. +--executable xlambda finished with status 0 in 67.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.13 seconds. +--executable xprepfc2f finished with status 0 in 0.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225036237642144 0.0000000000D+00 + + + calling reload -8960904014238 -8960904014393 -8960903983749 -8960903959724 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999943 + E(SCF)= -1713.225036237642144 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597629769 -7111.9607156972 A1 A' (1) + 2 2 -31.9276489287 -868.7954960606 A1 A' (1) + 3 3 -27.4138312884 -745.9682736525 A1 A' (1) + 4 98 -27.4039023119 -745.6980924653 E A'' (2) + 5 4 -27.4039023119 -745.6980924653 E A' (1) + 6 5 -20.6691253063 -562.4354932526 A1 A' (1) + 7 6 -20.6659352201 -562.3486865937 A' (1) + 8 99 -20.6659352201 -562.3486865936 A'' (2) + 9 7 -20.6659348373 -562.3486761760 A' (1) + 10 8 -11.3956390676 -310.0911037570 A1 A' (1) + 11 9 -11.3952821065 -310.0813903499 A' (1) + 12 100 -11.3952821065 -310.0813903499 A'' (2) + 13 10 -11.3952818448 -310.0813832287 A' (1) + 14 11 -4.1165261391 -112.0163710472 A1 A' (1) + 15 12 -2.7058727338 -73.6305403910 A1 A' (1) + 16 13 -2.6939830425 -73.3070054424 E A' (1) + 17 101 -2.6939830425 -73.3070054424 E A'' (2) + 18 14 -1.5061001224 -40.9830678699 A1 A' (1) + 19 15 -1.5034656875 -40.9113812519 A' (1) + 20 16 -1.5034647405 -40.9113554825 A' (1) + 21 102 -1.5034647405 -40.9113554824 A'' (2) + 22 17 -0.8385176363 -22.8172248888 A1 A' (1) + 23 18 -0.8064067046 -21.9434420150 E A' (1) + 24 103 -0.8064067046 -21.9434420150 E A'' (2) + 25 19 -0.8028574631 -21.8468622429 A1 A' (1) + 26 20 -0.7029599363 -19.1285123405 A1 A' (1) + 27 21 -0.6549983432 -17.8234110431 E A' (1) + 28 104 -0.6549983432 -17.8234110431 E A'' (2) + 29 105 -0.6410853759 -17.4448199555 E A'' (2) + 30 22 -0.6410853759 -17.4448199555 E A' (1) + 31 23 -0.6359338559 -17.3046399686 A1 A' (1) + 32 106 -0.6316044508 -17.1868308673 A2 A'' (2) + 33 24 -0.6297451655 -17.1362371432 E A' (1) + 34 107 -0.6297451655 -17.1362371431 E A'' (2) + 35 25 -0.6159391409 -16.7605561141 E A' (1) + 36 108 -0.6159391409 -16.7605561141 E A'' (2) + 37 26 -0.5995430392 -16.3143955056 A1 A' (1) + 38 27 -0.4907482537 -13.3539388848 E A' (1) + 39 109 -0.4907482537 -13.3539388848 E A'' (2) + 40 110 -0.3328570151 -9.0574998551 E A'' (2) + 41 28 -0.3328570151 -9.0574998550 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242533141 0.6599662276 A1 A' (1) + 43 30 0.0880949855 2.3971864264 A1 A' (1) + 44 31 0.1084441601 2.9509156175 E A' (1) + 45 111 0.1084441601 2.9509156176 E A'' (2) + 46 32 0.1143295787 3.1110660012 E A' (1) + 47 112 0.1143295787 3.1110660013 E A'' (2) + 48 33 0.1324277422 3.6035420666 A1 A' (1) + 49 113 0.1376756463 3.7463447971 A2 A'' (2) + 50 114 0.1542306541 4.1968294596 E A'' (2) + 51 34 0.1542306541 4.1968294597 E A' (1) + 52 35 0.1931930401 5.2570498849 E A' (1) + 53 115 0.1931930401 5.2570498849 E A'' (2) + 54 36 0.2547735300 6.9327402055 A1 A' (1) + 55 37 0.3018716977 8.2143465050 A1 A' (1) + 56 38 0.3651125242 9.9352168815 E A' (1) + 57 116 0.3651125243 9.9352168818 E A'' (2) + 58 39 0.3910282117 10.6404185901 E A' (1) + 59 117 0.3910282118 10.6404185905 E A'' (2) + 60 40 0.3948491835 10.7443925175 A1 A' (1) + 61 41 0.5186373744 14.1128404391 A1 A' (1) + 62 42 0.5369114469 14.6101032346 A1 A' (1) + 63 43 0.5381299056 14.6432591808 E A' (1) + 64 118 0.5381299056 14.6432591816 E A'' (2) + 65 44 0.6497548625 17.6807286806 E A' (1) + 66 119 0.6497548626 17.6807286813 E A'' (2) + 67 45 0.6749855711 18.3672911638 A1 A' (1) + 68 46 0.7209377876 19.6177145449 E A' (1) + 69 120 0.7209377876 19.6177145449 E A'' (2) + 70 121 0.7719296576 21.0052738708 A2 A'' (2) + 71 47 0.7802017349 21.2303685367 A1 A' (1) + 72 48 0.7960673818 21.6620947384 E A' (1) + 73 122 0.7960673818 21.6620947385 E A'' (2) + 74 49 0.8288739178 22.5548059667 A1 A' (1) + 75 50 0.8689193250 23.6444968952 E A' (1) + 76 123 0.8689193250 23.6444968954 E A'' (2) + 77 51 0.9102224442 24.7684119082 A1 A' (1) + 78 124 0.9233859792 25.1266099071 E A'' (2) + 79 52 0.9233859792 25.1266099072 E A' (1) + 80 53 0.9917957744 26.9881350711 A1 A' (1) + 81 54 1.0195182321 27.7425014969 E A' (1) + 82 125 1.0195182321 27.7425014969 E A'' (2) + 83 55 1.0200032858 27.7557004782 A1 A' (1) + 84 56 1.1774331058 32.0395836700 A1 A' (1) + 85 57 1.2289043879 33.4401884602 E A' (1) + 86 126 1.2289043879 33.4401884604 E A'' (2) + 87 58 1.2446515853 33.8686914862 E A' (1) + 88 127 1.2446515853 33.8686914863 E A'' (2) + 89 59 1.2815885516 34.8737974396 E A' (1) + 90 128 1.2815885516 34.8737974396 E A'' (2) + 91 129 1.2881529017 35.0524224854 A2 A'' (2) + 92 60 1.2894197820 35.0868960523 A1 A' (1) + 93 61 1.2967820676 35.2872340290 E A' (1) + 94 130 1.2967820677 35.2872340291 E A'' (2) + 95 131 1.3183204043 35.8733219644 A2 A'' (2) + 96 62 1.3278891836 36.1337016879 A1 A' (1) + 97 63 1.3541855205 36.8492613935 E A' (1) + 98 132 1.3541855205 36.8492613936 E A'' (2) + 99 64 1.4074563734 38.2988349944 E A' (1) + 100 133 1.4074563734 38.2988349944 E A'' (2) + 101 134 1.4344291240 39.0328008534 E A'' (2) + 102 65 1.4344291240 39.0328008534 E A' (1) + 103 135 1.4458816025 39.3444386365 A2 A'' (2) + 104 66 1.4811151418 40.3031919839 E A' (1) + 105 136 1.4811151418 40.3031919839 E A'' (2) + 106 67 1.5448398510 42.0372294765 A1 A' (1) + 107 68 1.5647388190 42.5787079247 E A' (1) + 108 137 1.5647388191 42.5787079278 E A'' (2) + 109 69 1.5749795970 42.8573736603 A1 A' (1) + 110 70 1.6908032657 46.0090959181 E A' (1) + 111 138 1.6908032657 46.0090959182 E A'' (2) + 112 71 1.7089813785 46.5037475144 A1 A' (1) + 113 72 1.7862085588 48.6052059269 E A' (1) + 114 139 1.7862085589 48.6052059275 E A'' (2) + 115 73 1.8087180820 49.2177211921 A1 A' (1) + 116 74 2.1029272507 57.2235596801 A1 A' (1) + 117 75 2.1071507978 57.3384882401 E A' (1) + 118 140 2.1071507978 57.3384882402 E A'' (2) + 119 76 2.1228787782 57.7664683454 A1 A' (1) + 120 141 2.1862332856 59.4904321364 E A'' (2) + 121 77 2.1862332856 59.4904321364 E A' (1) + 122 78 2.3132306377 62.9462057759 A1 A' (1) + 123 79 2.3971901269 65.2308596245 E A' (1) + 124 142 2.3971901269 65.2308596248 E A'' (2) + 125 80 2.8464394934 77.4555563792 A1 A' (1) + 126 143 2.9346866754 79.8568842838 A2 A'' (2) + 127 81 2.9358306359 79.8880130318 E A' (1) + 128 144 2.9358306359 79.8880130318 E A'' (2) + 129 82 2.9385173621 79.9611225675 E A' (1) + 130 145 2.9385173621 79.9611225675 E A'' (2) + 131 146 2.9392834368 79.9819685193 E A'' (2) + 132 83 2.9392834368 79.9819685193 E A' (1) + 133 84 2.9526140585 80.3447131773 A1 A' (1) + 134 85 3.0598302038 83.2622128157 A1 A' (1) + 135 86 3.0636837931 83.3670743102 E A' (1) + 136 147 3.0636837931 83.3670743103 E A'' (2) + 137 148 3.2318917241 87.9442448118 A2 A'' (2) + 138 87 3.2952147436 89.6673517735 E A' (1) + 139 149 3.2952147436 89.6673517735 E A'' (2) + 140 150 3.4799883493 94.6952971999 E A'' (2) + 141 88 3.4799883493 94.6952971999 E A' (1) + 142 89 3.4844421496 94.8164912677 A1 A' (1) + 143 90 3.5599153363 96.8702210881 E A' (1) + 144 151 3.5599153363 96.8702210881 E A'' (2) + 145 91 3.7351372136 101.6382507715 E A' (1) + 146 152 3.7351372136 101.6382507715 E A'' (2) + 147 92 3.8271394602 104.1417591761 A1 A' (1) + 148 93 3.8455024597 104.6414417978 E A' (1) + 149 153 3.8455024597 104.6414417979 E A'' (2) + 150 94 3.8468848880 104.6790595824 A1 A' (1) + 151 154 3.9331573805 107.0266534533 A2 A'' (2) + 152 95 4.1589221825 113.1700260398 E A' (1) + 153 155 4.1589221825 113.1700260400 E A'' (2) + 154 96 4.2891425934 116.7135035658 A1 A' (1) + 155 97 4.4944367594 122.2998418277 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.82/ 0.89 seconds. +--executable xvscf finished with status 0 in 0.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11921461 AO integrals were read. + 12754408 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7648521 AO integrals were read. + 8130419 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14785623 AO integrals were read. + 15824266 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597630 1 79 1.4811151 1 + 2 -31.9276489 1 80 1.5448399 1 + 3 -27.4138313 1 81 1.5647388 1 + 4 -27.4039023 1 82 1.5749796 1 + 5 -20.6691253 1 83 1.6908033 1 + 6 -20.6659352 1 84 1.7089814 1 + 7 -20.6659348 1 85 1.7862086 1 + 8 -11.3956391 1 86 1.8087181 1 + 9 -11.3952821 1 87 2.1029273 1 + 10 -11.3952818 1 88 2.1071508 1 + 11 -4.1165261 1 89 2.1228788 1 + 12 -2.7058727 1 90 2.1862333 1 + 13 -2.6939830 1 91 2.3132306 1 + 14 -1.5061001 1 92 2.3971901 1 + 15 -1.5034657 1 93 2.8464395 1 + 16 -1.5034647 1 94 2.9358306 1 + 17 -0.8385176 1 95 2.9385174 1 + 18 -0.8064067 1 96 2.9392834 1 + 19 -0.8028575 1 97 2.9526141 1 + 20 -0.7029599 1 98 3.0598302 1 + 21 -0.6549983 1 99 3.0636838 1 + 22 -0.6410854 1 100 3.2952147 1 + 23 -0.6359339 1 101 3.4799883 1 + 24 -0.6297452 1 102 3.4844421 1 + 25 -0.6159391 1 103 3.5599153 1 + 26 -0.5995430 1 104 3.7351372 1 + 27 -0.4907483 1 105 3.8271395 1 + 28 -0.3328570 1 106 3.8455025 1 + 29 -27.4039023 2 107 3.8468849 1 + 30 -20.6659352 2 108 4.1589222 1 + 31 -11.3952821 2 109 4.2891426 1 + 32 -2.6939830 2 110 4.4944368 1 + 33 -1.5034647 2 111 0.1084442 2 + 34 -0.8064067 2 112 0.1143296 2 + 35 -0.6549983 2 113 0.1376756 2 + 36 -0.6410854 2 114 0.1542307 2 + 37 -0.6316045 2 115 0.1931930 2 + 38 -0.6297452 2 116 0.3651125 2 + 39 -0.6159391 2 117 0.3910282 2 + 40 -0.4907483 2 118 0.5381299 2 + 41 -0.3328570 2 119 0.6497549 2 + 42 0.0242533 1 120 0.7209378 2 + 43 0.0880950 1 121 0.7719297 2 + 44 0.1084442 1 122 0.7960674 2 + 45 0.1143296 1 123 0.8689193 2 + 46 0.1324277 1 124 0.9233860 2 + 47 0.1542307 1 125 1.0195182 2 + 48 0.1931930 1 126 1.2289044 2 + 49 0.2547735 1 127 1.2446516 2 + 50 0.3018717 1 128 1.2815886 2 + 51 0.3651125 1 129 1.2881529 2 + 52 0.3910282 1 130 1.2967821 2 + 53 0.3948492 1 131 1.3183204 2 + 54 0.5186374 1 132 1.3541855 2 + 55 0.5369114 1 133 1.4074564 2 + 56 0.5381299 1 134 1.4344291 2 + 57 0.6497549 1 135 1.4458816 2 + 58 0.6749856 1 136 1.4811151 2 + 59 0.7209378 1 137 1.5647388 2 + 60 0.7802017 1 138 1.6908033 2 + 61 0.7960674 1 139 1.7862086 2 + 62 0.8288739 1 140 2.1071508 2 + 63 0.8689193 1 141 2.1862333 2 + 64 0.9102224 1 142 2.3971901 2 + 65 0.9233860 1 143 2.9346867 2 + 66 0.9917958 1 144 2.9358306 2 + 67 1.0195182 1 145 2.9385174 2 + 68 1.0200033 1 146 2.9392834 2 + 69 1.1774331 1 147 3.0636838 2 + 70 1.2289044 1 148 3.2318917 2 + 71 1.2446516 1 149 3.2952147 2 + 72 1.2815886 1 150 3.4799883 2 + 73 1.2894198 1 151 3.5599153 2 + 74 1.2967821 1 152 3.7351372 2 + 75 1.3278892 1 153 3.8455025 2 + 76 1.3541855 1 154 3.9331574 2 + 77 1.4074564 1 155 4.1589222 2 + 78 1.4344291 1 +------------------------------------------------------------------------ + -261.35976297688660 -31.927648928740290 -27.413831288435084 -27.403902311901707 -20.669125306309684 -20.665935220098355 -20.665934837255698 -11.395639067618587 -11.395282106456564 -11.395281844754251 -4.1165261391019401 -2.7058727338004411 -2.6939830424934472 -1.5061001224177102 -1.5034656875225376 -1.5034647405126926 -0.83851763629162746 -0.80640670459372787 -0.80285746306083994 -0.70295993626480835 -0.65499834319726735 -0.64108537588931080 -0.63593385585162088 -0.62974516551619308 -0.61593914089949964 -0.59954303923994701 -0.49074825371813785 -0.33285701508928867 -27.403902311901824 -20.665935220097161 -11.395282106455635 -2.6939830424933211 -1.5034647405118249 -0.80640670459302100 -0.65499834319702421 -0.64108537588992964 -0.63160445077833760 -0.62974516551566850 -0.61593914089924306 -0.49074825371812197 -0.33285701509274002 2.4253314058768207E-002 8.8094985514354948E-002 0.10844416008375043 0.11432957874641786 0.13242774223005518 0.15423065406010680 0.19319304011806235 0.25477353001861242 0.30187169774649175 0.36511252424798740 0.39102821174792141 0.39484918350517662 0.51863737435307344 0.53691144694153048 0.53812990562052787 0.64975486254010095 0.67498557106811241 0.72093778756082694 0.78020173486196920 0.79606738180193404 0.82887391777096675 0.86891932496265012 0.91022244419194898 0.92338597923608967 0.99179577437739896 1.0195182320976410 1.0200032857653487 1.1774331058094398 1.2289043878674537 1.2446515852706594 1.2815885516360568 1.2894197820274815 1.2967820676487114 1.3278891836107969 1.3541855205161148 1.4074563733650540 1.4344291240050258 1.4811151418292527 1.5448398509759000 1.5647388189994440 1.5749795969691738 1.6908032657415690 1.7089813785196382 1.7862085588371555 1.8087180820122557 2.1029272506614474 2.1071507977852182 2.1228787782043597 2.1862332856041951 2.3132306377287040 2.3971901268545048 2.8464394933780999 2.9358306359311319 2.9385173620927145 2.9392834367733598 2.9526140584720597 3.0598302038423197 3.0636837930936571 3.2952147436015160 3.4799883492837398 3.4844421495919984 3.5599153363174847 3.7351372136241392 3.8271394601753834 3.8455024597476810 3.8468848879774256 4.1589221825383671 4.2891425933808636 4.4944367594225900 0.10844416008557066 0.11432957874789390 0.13767564632722662 0.15423065405843916 0.19319304011910607 0.36511252425927410 0.39102821176371033 0.53812990564979180 0.64975486256743065 0.72093778756117444 0.77192965760182364 0.79606738180280379 0.86891932496939228 0.92338597923496735 1.0195182320988609 1.2289043878737638 1.2446515852726141 1.2815885516364143 1.2881529016790738 1.2967820676504263 1.3183204042616923 1.3541855205188909 1.4074563733650662 1.4344291240048017 1.4458816024955810 1.4811151418304198 1.5647388191150426 1.6908032657472094 1.7862085588607690 2.1071507977855770 2.1862332856039934 2.3971901268648357 2.9346866754231442 2.9358306359315045 2.9385173620929268 2.9392834367729135 3.0636837930959198 3.2318917240997282 3.2952147436018571 3.4799883492830288 3.5599153363179679 3.7351372136246130 3.8455024597490781 3.9331573804976823 4.1589221825447655 + @CHECKOUT-I, Total execution time (CPU/WALL): 193.72/ 24.32 seconds. +--executable xvtran finished with status 0 in 24.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774756 + PPPH 15378884 + PPHH 5492768 + PHPH 2842750 + PHHH 2030790 + HHHH 189145 + + TOTAL 36709093 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.18/ 4.25 seconds. +--executable xintprc finished with status 0 in 4.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.51/ 2.51 seconds. +--executable xfillfc finished with status 0 in 2.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94256 1.94256 1.94188 1.94188 1.93978 1.93857 + 1.93857 1.93432 1.93317 1.93317 1.91660 1.90713 1.90713 1.87573 + 1.87573 0.12284 0.12284 0.10253 0.10253 0.08692 0.07811 0.07017 + 0.06762 0.06762 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02128 0.01702 0.01702 0.01235 0.01210 0.01210 0.01171 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00832 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00120 0.00120 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 409.90/ 21.73 seconds. +--executable xdens finished with status 0 in 21.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.54/ 4.70 seconds. +--executable xanti finished with status 0 in 4.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 239.51/ 8.18 seconds. +--executable xbcktrn finished with status 0 in 8.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3714915449 + FE#1 y 0.0000000000 + C #2 x 1.3337412755 + C #2 y -0.0000000000 + C #3 x 0.0170923323 + C #3 y 1.4445825334 + C #3 z -2.5020903436 + C #4 x 0.0085461661 + C #4 y -1.4445825334 + O #5 x -1.6910950548 + O #5 y 0.0000000000 + O #6 x -0.0265175094 + O #6 y -1.7016338653 + O #6 z 2.9473163106 + O #7 x -0.0132587547 + O #7 y 1.7016338653 + + + FE#1 0.3714915449 0.0000000000 0.0000000000 + C #2 1.3337412755 -0.0000000000 0.0000000000 + C #3 1 0.0085461661 0.7222912667 -1.2510451718 + C #3 2 0.0085461661 0.7222912667 1.2510451718 + C #4 0.0085461661 -1.4445825334 0.0000000000 + O #5 -1.6910950548 0.0000000000 0.0000000000 + O #6 1 -0.0132587547 -0.8508169326 1.4736581553 + O #6 2 -0.0132587547 -0.8508169326 -1.4736581553 + O #7 -0.0132587547 1.7016338653 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.2207025968 + FE#1 y -0.0000000007 + C #2 x 4.9183480596 + C #2 y 0.0000000000 + C #3 x -8.5931932536 + C #3 y 2.5941126775 + C #3 z -4.4931349565 + C #4 x -4.2965966267 + C #4 y -2.5941126767 + O #5 x 57.6276126612 + O #5 y -0.0000000000 + O #6 x -4.9569788290 + O #6 y 54.9178608898 + O #6 z -95.1205253041 + O #7 x -2.4784894145 + O #7 y -54.9178608899 + + + FE#1 -42.2207025968 -0.0000000007 0.0000000000 + C #2 4.9183480596 0.0000000000 0.0000000000 + C #3 1 -4.2965966268 1.2970563387 -2.2465674783 + C #3 2 -4.2965966268 1.2970563387 2.2465674783 + C #4 -4.2965966267 -2.5941126767 0.0000000000 + O #5 57.6276126612 -0.0000000000 0.0000000000 + O #6 1 -2.4784894145 27.4589304449 -47.5602626521 + O #6 2 -2.4784894145 27.4589304449 47.5602626521 + O #7 -2.4784894145 -54.9178608899 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1070594614 + FE#1 y 0.0000000000 + C #2 x 0.7089616807 + C #2 y 0.0000000000 + C #3 x -0.0185716310 + C #3 y 0.7103273949 + C #3 z -1.2303231380 + C #4 x -0.0092858155 + C #4 y -0.7103273949 + O #5 x -0.7744069710 + O #5 y 0.0000000000 + O #6 x -0.0091711497 + O #6 y -0.7809705664 + O #6 z 1.3526807003 + O #7 x -0.0045855749 + O #7 y 0.7809705664 + + + FE#1 0.1070594614 0.0000000000 0.0000000000 + C #2 0.7089616807 0.0000000000 0.0000000000 + C #3 1 -0.0092858155 0.3551636975 -0.6151615690 + C #3 2 -0.0092858155 0.3551636975 0.6151615690 + C #4 -0.0092858155 -0.7103273949 0.0000000000 + O #5 -0.7744069710 0.0000000000 0.0000000000 + O #6 1 -0.0045855749 -0.3904852832 0.6763403501 + O #6 2 -0.0045855749 -0.3904852832 -0.6763403501 + O #7 -0.0045855749 0.7809705664 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85897221 -4.72503686 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.74 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.5093670414 + FE#1 y 0.0000000007 + C #2 x 1.8979232153 + C #2 y -0.0000000000 + C #3 x 3.6025594363 + C #3 y 2.5190227784 + C #3 z -4.3630754390 + C #4 x 1.8012797181 + C #4 y -2.5190227791 + O #5 x -33.4856249178 + O #5 y 0.0000000000 + O #6 x 2.4496636712 + O #6 y -31.7869616856 + O #6 z 55.0566326577 + O #7 x 1.2248318356 + O #7 y 31.7869616857 + + + FE#1 22.5093670414 0.0000000007 0.0000000000 + C #2 1.8979232153 -0.0000000000 0.0000000000 + C #3 1 1.8012797181 1.2595113892 -2.1815377195 + C #3 2 1.8012797181 1.2595113892 2.1815377195 + C #4 1.8012797181 -2.5190227791 0.0000000000 + O #5 -33.4856249178 0.0000000000 0.0000000000 + O #6 1 1.2248318356 -15.8934808428 27.5283163289 + O #6 2 1.2248318356 -15.8934808428 -27.5283163289 + O #7 1.2248318356 31.7869616857 0.0000000000 + + + Evaluation of 2e integral derivatives required 87.42 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0002884524 + FE#1 y -0.0000000000 + C #2 x 0.0000655524 + C #2 y -0.0000000000 + C #3 x 0.0000645889 + C #3 y -0.0000139234 + C #3 z 0.0000241160 + C #4 x 0.0000322945 + C #4 y 0.0000139234 + O #5 x 0.0000517725 + O #5 y -0.0000000000 + O #6 x 0.0000494961 + O #6 y 0.0000234428 + O #6 z -0.0000406041 + O #7 x 0.0000247480 + O #7 y -0.0000234428 + + + FE#1 -0.0002884524 -0.0000000000 0.0000000000 + C #2 0.0000655524 -0.0000000000 0.0000000000 + C #3 1 0.0000322945 -0.0000069617 0.0000120580 + C #3 2 0.0000322945 -0.0000069617 -0.0000120580 + C #4 0.0000322945 0.0000139234 0.0000000000 + O #5 0.0000517725 -0.0000000000 0.0000000000 + O #6 1 0.0000247480 0.0000117214 -0.0000203021 + O #6 2 0.0000247480 0.0000117214 0.0000203021 + O #7 0.0000247480 -0.0000234428 0.0000000000 + + + Molecular gradient norm 0.320E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.44711930 -1.13646411 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 92.14/ 54.39 seconds. +--executable xvdint finished with status 0 in 54.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 11. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000288452426502 -0.000000000000713 0.000000000000000 + 0.000065552431781 -0.000000000000201 0.000000000000000 + 0.000032294459241 -0.000006961702005 0.000012058021898 + 0.000032294459241 -0.000006961702005 -0.000012058021898 + 0.000032294459504 0.000013923409923 0.000000000000000 + 0.000051772499977 -0.000000000000005 0.000000000000000 + 0.000024748039001 0.000011721400982 -0.000020302061948 + 0.000024748039001 0.000011721400982 0.000020302061948 + 0.000024748039008 -0.000023442807109 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .27792E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.338072768207636 0.000065552431753 + [rFeCE] 3.493366941939558 -0.000014970145719 + [aCAxC] 1.603444235805248 -0.000083376434322 + [rFeCE] 3.493366941939557 -0.000014970145719 + [aCAxC] 1.603444235805248 -0.000083376434322 + [dC ] 2.094395102393197 0.000000000000000 + [rFeCE] 3.493366941939557 -0.000014970145719 + [aCAxC] 1.603444235805248 -0.000083376434322 + [dnC ] -2.094395102393197 0.000000000000953 + [rFeOA] 5.530903356778494 0.000051772499949 + [aCAxC] 1.603444235805248 -0.000083376434322 + [d0 ] 0.000000000000000 0.000000000000003 + [rFeOE] 5.679960463016462 0.000023036293418 + [aCAxO] 1.587097156465147 -0.000142719635463 + [d0 ] 0.000000000000000 0.000000000000003 + [rFeOE] 5.679960463016463 0.000023036293418 + [aCAxO] 1.587097156465147 -0.000142719635463 + [d0 ] 0.000000000000000 0.000000000000003 + [rFeOE] 5.679960463016463 0.000023036293418 + [aCAxO] 1.587097156465147 -0.000142719635463 + [d0 ] -0.000000000000000 0.000000000000003 + 10 -1 0 **** + Hessian from cycle 10 read. + BFGS update using last two gradients and previous step. + Optimization cycle 11. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.211274 0.221852 0.030735 -0.984208 0.043245 + rFeCE 0.221852 1.680310 -0.058044 0.029052 -0.736856 + aCAxC 0.030735 -0.058044 1.279529 -0.026180 0.027137 + rFeOA -0.984208 0.029052 -0.026180 1.146108 0.226786 + rFeOE 0.043245 -0.736856 0.027137 0.226786 1.622749 + aCAxO -0.007006 0.177174 -0.709753 0.012530 -0.125451 + + aCAxO + rFeCA -0.007006 + rFeCE 0.177174 + aCAxC -0.709753 + rFeOA 0.012530 + rFeOE -0.125451 + aCAxO 0.563377 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.661712 0.016371 0.209159 0.133307 0.631987 + rFeCE -0.212999 0.057292 0.662725 -0.151686 -0.286538 + aCAxC 0.005025 -0.516662 0.051386 -0.820382 0.216093 + rFeOA 0.682957 0.019440 0.226426 -0.115495 -0.610105 + rFeOE -0.223356 -0.037101 0.680507 0.212062 0.269796 + aCAxO 0.020627 -0.853086 -0.007036 0.477372 -0.163626 + + 6 + rFeCA 0.317717 + rFeCE 0.637991 + aCAxC -0.103302 + rFeOA -0.310412 + rFeOE -0.606536 + aCAxO 0.130812 + The eigenvalues of the Hessian matrix: + 0.10947 0.11602 0.99724 1.66610 2.09160 2.52291 + Gradients along Hessian eigenvectors: + 0.00007 0.00030 0.00003 0.00003 0.00003 -0.00005 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00157. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000655524 -0.0002505195 1.7664320286 1.7661815091 + rFeCE -0.0000149701 -0.0000029717 1.8486101659 1.8486071942 + aCAxC -0.0000833764 0.0379716419 91.8705873962 91.9085590381 + rFeOA 0.0000517725 -0.0002559069 2.9268279977 2.9265720908 + rFeOE 0.0000230363 0.0000598914 3.0057056211 3.0057655125 + aCAxO -0.0001427196 0.0714587226 90.9339687427 91.0054274653 +-------------------------------------------------------------------------- + Minimum force: 0.000014970 / RMS force: 0.000076434 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303042956 0.0392947047 0.0392947047 + Rotational constants (in MHz): + 908.5000550770 1178.0257751036 1178.0257751037 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71190232 0.00000000 -0.00000000 + C 6 2.62569704 0.00000000 -0.00000000 + C 6 -0.82824690 1.74571170 -3.02366135 + C 6 -0.82824690 -3.49142339 0.00000000 + C 6 -0.82824690 1.74571170 3.02366135 + O 8 4.81851745 0.00000000 -0.00000000 + O 8 -0.81157125 2.83959956 -4.91833071 + O 8 -0.81157125 -5.67919912 0.00000000 + O 8 -0.81157125 2.83959956 4.91833071 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76618 0.00000 + C [ 3] 1.84861 2.59889 0.00000 + C [ 4] 1.84861 2.59889 3.20011 0.00000 + C [ 5] 1.84861 2.59889 3.20011 3.20011 0.00000 + O [ 6] 2.92657 1.16039 3.51319 3.51319 3.51319 + O [ 7] 3.00577 3.51288 1.15775 4.24241 4.24241 + O [ 8] 3.00577 3.51288 4.24241 1.15775 4.24241 + O [ 9] 3.00577 3.51288 4.24241 4.24241 1.15775 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23180 0.00000 + O [ 8] 4.23180 5.20534 0.00000 + O [ 9] 4.23180 5.20534 5.20534 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303042956 0.0392947047 0.0392947047 + Rotational constants (in MHz): + 908.5000550770 1178.0257751036 1178.0257751036 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.54/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.711902317605516 0.000000000000001 -0.000000000000001 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.625697037342226 0.000000000000002 -0.000000000000003 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.828246897533635 1.745711695480346 -3.023661351939174 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.828246897533631 -3.491423390960695 0.000000000000007 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.818517445219203 0.000000000000003 -0.000000000000004 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.811571246119849 2.839599561366791 -4.918330713437589 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.811571246119843 -5.679199122733588 0.000000000000012 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5680140418 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.79/ 0.09 SECONDS. + @TWOEL-I, 11920197 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14783595 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647596 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34351388. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 49.73/ 19.05 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 51.23/ 19.18 seconds. +--executable xvmol finished with status 0 in 19.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224999581467273 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225025413643380 0.2414819719D-02 + current occupation vector + 28 13 + 28 13 + 2 -1713.225026453641931 0.7090112483D-03 + current occupation vector + 28 13 + 28 13 + 3 -1713.225026518480263 0.1713990413D-02 + current occupation vector + 28 13 + 28 13 + 4 -1713.225026889785113 0.1133541920D-02 + current occupation vector + 28 13 + 28 13 + 5 -1713.225026906473886 0.8231410569D-04 + current occupation vector + 28 13 + 28 13 + 6 -1713.225026913077272 0.1773826011D-03 + current occupation vector + 28 13 + 28 13 + 7 -1713.225026913446982 0.1565348364D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.225026913495640 0.6611529605D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.225026913488364 0.6982902564D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.225026913532020 0.5197482004D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.225026913508373 0.3531459895D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.225026913519287 0.1263278917D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.225026913514739 0.4183627901D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.225026913517013 0.6658377631D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.225026913520651 0.2770677487D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.225026913532474 0.2115212641D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.225026913502006 0.5482770682D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.225026913515194 0.6591930646D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.225026913538841 0.1796866611D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.225026913512011 0.1290536178D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225026913503825 0.1215678325D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.225026913496549 0.9592985462D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.225026913526563 0.6189122104D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225026913496549 0.2958389533D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225026913501551 0.5027241290D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225026913511101 0.9855645189D-09 + current occupation vector + 28 13 + 28 13 + 27 -1713.225026913513375 0.1779013381D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.225026913510646 0.6881379910D-09 + current occupation vector + 28 13 + 28 13 + 29 -1713.225026913517468 0.8778138216D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225026913526563 0.5763274302D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.225026913509737 0.6750910941D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225026913524289 0.4691038669D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225026913515649 0.2801545662D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225026913521560 0.2021987022D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.225026913521106 0.2011648625D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000782 + E(SCF)= -1713.225026913513375 0.8688338937D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597811689 -7111.9612107275 A1 A' (1) + 2 2 -31.9276748755 -868.7962021078 A1 A' (1) + 3 3 -27.4138589282 -745.9690257678 A1 A' (1) + 4 98 -27.4039256142 -745.6987265525 E A'' (2) + 5 4 -27.4039256142 -745.6987265524 E A' (1) + 6 5 -20.6690656503 -562.4338699305 A1 A' (1) + 7 6 -20.6659629293 -562.3494405986 A' (1) + 8 99 -20.6659629293 -562.3494405986 A'' (2) + 9 7 -20.6659625451 -562.3494301443 A' (1) + 10 8 -11.3955791952 -310.0894745453 A1 A' (1) + 11 9 -11.3953038400 -310.0819817508 A' (1) + 12 100 -11.3953038400 -310.0819817508 A'' (2) + 13 10 -11.3953035642 -310.0819742448 A' (1) + 14 11 -4.1165506482 -112.0170379742 A1 A' (1) + 15 12 -2.7059033050 -73.6313722744 A1 A' (1) + 16 101 -2.6940027447 -73.3075415672 E A'' (2) + 17 13 -2.6940027447 -73.3075415671 E A' (1) + 18 14 -1.5060557353 -40.9818600339 A1 A' (1) + 19 15 -1.5034728496 -40.9115761408 A' (1) + 20 102 -1.5034728496 -40.9115761408 A'' (2) + 21 16 -1.5034714178 -40.9115371804 A' (1) + 22 17 -0.8384743278 -22.8160464046 A1 A' (1) + 23 18 -0.8064236555 -21.9439032725 E A' (1) + 24 103 -0.8064236555 -21.9439032725 E A'' (2) + 25 19 -0.8028584126 -21.8468880819 A1 A' (1) + 26 20 -0.7029250286 -19.1275624557 A1 A' (1) + 27 21 -0.6549368889 -17.8217387862 E A' (1) + 28 104 -0.6549368889 -17.8217387862 E A'' (2) + 29 105 -0.6410967457 -17.4451293429 E A'' (2) + 30 22 -0.6410967457 -17.4451293429 E A' (1) + 31 23 -0.6359468949 -17.3049947791 A1 A' (1) + 32 106 -0.6316170429 -17.1871735167 A2 A'' (2) + 33 24 -0.6297983153 -17.1376834235 E A' (1) + 34 107 -0.6297983153 -17.1376834235 E A'' (2) + 35 25 -0.6159369158 -16.7604955647 E A' (1) + 36 108 -0.6159369157 -16.7604955647 E A'' (2) + 37 26 -0.5995928631 -16.3157512810 A1 A' (1) + 38 27 -0.4907693688 -13.3545134549 E A' (1) + 39 109 -0.4907693688 -13.3545134549 E A'' (2) + 40 110 -0.3328622904 -9.0576434032 E A'' (2) + 41 28 -0.3328622904 -9.0576434031 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242223656 0.6591240770 A1 A' (1) + 43 30 0.0880186764 2.3951099506 A1 A' (1) + 44 31 0.1085034038 2.9525277213 E A' (1) + 45 111 0.1085034038 2.9525277213 E A'' (2) + 46 32 0.1143460379 3.1115138788 E A' (1) + 47 112 0.1143460379 3.1115138788 E A'' (2) + 48 33 0.1324016634 3.6028324266 A1 A' (1) + 49 113 0.1376580416 3.7458657468 A2 A'' (2) + 50 114 0.1542437447 4.1971856750 E A'' (2) + 51 34 0.1542437447 4.1971856750 E A' (1) + 52 35 0.1930617819 5.2534781658 E A' (1) + 53 115 0.1930617819 5.2534781659 E A'' (2) + 54 36 0.2548330578 6.9343600401 A1 A' (1) + 55 37 0.3018260104 8.2131032896 A1 A' (1) + 56 38 0.3649667104 9.9312490840 E A' (1) + 57 116 0.3649667104 9.9312490844 E A'' (2) + 58 39 0.3912290124 10.6458826544 E A' (1) + 59 117 0.3912290124 10.6458826547 E A'' (2) + 60 40 0.3950548793 10.7499897844 A1 A' (1) + 61 41 0.5186163529 14.1122684170 A1 A' (1) + 62 42 0.5368939516 14.6096271623 A1 A' (1) + 63 43 0.5380852950 14.6420452650 E A' (1) + 64 118 0.5380852951 14.6420452656 E A'' (2) + 65 44 0.6499307644 17.6855152144 E A' (1) + 66 119 0.6499307645 17.6855152155 E A'' (2) + 67 45 0.6748319757 18.3631116207 A1 A' (1) + 68 120 0.7209963277 19.6193075025 E A'' (2) + 69 46 0.7209963277 19.6193075025 E A' (1) + 70 121 0.7719262230 21.0051804103 A2 A'' (2) + 71 47 0.7802885105 21.2327298213 A1 A' (1) + 72 122 0.7959845335 21.6598403213 E A'' (2) + 73 48 0.7959845335 21.6598403213 E A' (1) + 74 49 0.8287585784 22.5516674221 A1 A' (1) + 75 50 0.8688660268 23.6430465777 E A' (1) + 76 123 0.8688660268 23.6430465781 E A'' (2) + 77 51 0.9102549137 24.7692954478 A1 A' (1) + 78 52 0.9234306639 25.1278258381 E A' (1) + 79 124 0.9234306639 25.1278258387 E A'' (2) + 80 53 0.9917137395 26.9859027895 A1 A' (1) + 81 54 1.0194834708 27.7415555947 E A' (1) + 82 125 1.0194834708 27.7415555948 E A'' (2) + 83 55 1.0199941320 27.7554513907 A1 A' (1) + 84 56 1.1773565300 32.0374999354 A1 A' (1) + 85 57 1.2289143251 33.4404588660 E A' (1) + 86 126 1.2289143251 33.4404588664 E A'' (2) + 87 58 1.2447799838 33.8721853866 E A' (1) + 88 127 1.2447799838 33.8721853866 E A'' (2) + 89 128 1.2814968971 34.8713033923 E A'' (2) + 90 59 1.2814968971 34.8713033923 E A' (1) + 91 129 1.2881551202 35.0524828541 A2 A'' (2) + 92 60 1.2899045215 35.1000864850 A1 A' (1) + 93 61 1.2972608023 35.3002610616 E A' (1) + 94 130 1.2972608023 35.3002610617 E A'' (2) + 95 131 1.3182975076 35.8726989148 A2 A'' (2) + 96 62 1.3281167920 36.1398952276 A1 A' (1) + 97 63 1.3538976568 36.8414282234 E A' (1) + 98 132 1.3538976568 36.8414282235 E A'' (2) + 99 133 1.4075982939 38.3026968483 E A'' (2) + 100 64 1.4075982939 38.3026968483 E A' (1) + 101 134 1.4345287096 39.0355107162 E A'' (2) + 102 65 1.4345287096 39.0355107162 E A' (1) + 103 135 1.4458527040 39.3436522684 A2 A'' (2) + 104 66 1.4811014663 40.3028198550 E A' (1) + 105 136 1.4811014664 40.3028198552 E A'' (2) + 106 67 1.5453905890 42.0522158188 A1 A' (1) + 107 68 1.5647304823 42.5784810727 E A' (1) + 108 137 1.5647304825 42.5784810782 E A'' (2) + 109 69 1.5749315854 42.8560671983 A1 A' (1) + 110 70 1.6901970522 45.9926000082 E A' (1) + 111 138 1.6901970522 45.9926000084 E A'' (2) + 112 71 1.7087056762 46.4962452738 A1 A' (1) + 113 72 1.7865325521 48.6140222308 E A' (1) + 114 139 1.7865325521 48.6140222310 E A'' (2) + 115 73 1.8075862859 49.1869234549 A1 A' (1) + 116 74 2.1029197456 57.2233554575 A1 A' (1) + 117 75 2.1070288079 57.3351687258 E A' (1) + 118 140 2.1070288079 57.3351687259 E A'' (2) + 119 76 2.1229043884 57.7671652345 A1 A' (1) + 120 141 2.1865009376 59.4977153165 E A'' (2) + 121 77 2.1865009376 59.4977153165 E A' (1) + 122 78 2.3136122906 62.9565910774 A1 A' (1) + 123 79 2.3975496315 65.2406422424 E A' (1) + 124 142 2.3975496315 65.2406422434 E A'' (2) + 125 80 2.8465647582 77.4589650071 A1 A' (1) + 126 143 2.9346672567 79.8563558737 A2 A'' (2) + 127 81 2.9358784541 79.8893142311 E A' (1) + 128 144 2.9358784541 79.8893142311 E A'' (2) + 129 82 2.9385074739 79.9608534949 E A' (1) + 130 145 2.9385074739 79.9608534949 E A'' (2) + 131 146 2.9392278730 79.9804565520 E A'' (2) + 132 83 2.9392278730 79.9804565520 E A' (1) + 133 84 2.9525874834 80.3439900339 A1 A' (1) + 134 85 3.0598890529 83.2638141807 A1 A' (1) + 135 147 3.0639330308 83.3738564128 E A'' (2) + 136 86 3.0639330308 83.3738564130 E A' (1) + 137 148 3.2318427849 87.9429131072 A2 A'' (2) + 138 87 3.2951719884 89.6661883452 E A' (1) + 139 149 3.2951719884 89.6661883452 E A'' (2) + 140 88 3.4800507560 94.6969953735 E A' (1) + 141 150 3.4800507560 94.6969953735 E A'' (2) + 142 89 3.4843488599 94.8139527254 A1 A' (1) + 143 151 3.5599922931 96.8723151884 E A'' (2) + 144 90 3.5599922931 96.8723151885 E A' (1) + 145 152 3.7350308811 101.6353573156 E A'' (2) + 146 91 3.7350308811 101.6353573156 E A' (1) + 147 92 3.8270732233 104.1399567781 A1 A' (1) + 148 93 3.8456021828 104.6441554005 E A' (1) + 149 153 3.8456021828 104.6441554005 E A'' (2) + 150 94 3.8469817628 104.6816956806 A1 A' (1) + 151 154 3.9331361143 107.0260747711 A2 A'' (2) + 152 155 4.1591219369 113.1754616314 E A'' (2) + 153 95 4.1591219369 113.1754616314 E A' (1) + 154 96 4.2895902169 116.7256840220 A1 A' (1) + 155 97 4.4943273873 122.2968656614 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 79.95/ 11.34 seconds. +--executable xvscf finished with status 0 in 11.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11920197 AO integrals were read. + 7477359 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647596 AO integrals were read. + 5301323 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14783595 AO integrals were read. + 10289493 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5060557 1 70 2.1029197 1 + 2 -1.5034728 1 71 2.1070288 1 + 3 -1.5034714 1 72 2.1229044 1 + 4 -0.8384743 1 73 2.1865009 1 + 5 -0.8064237 1 74 2.3136123 1 + 6 -0.8028584 1 75 2.3975496 1 + 7 -0.7029250 1 76 2.8465648 1 + 8 -0.6549369 1 77 2.9358785 1 + 9 -0.6410967 1 78 2.9385075 1 + 10 -0.6359469 1 79 2.9392279 1 + 11 -0.6297983 1 80 2.9525875 1 + 12 -0.6159369 1 81 3.0598891 1 + 13 -0.5995929 1 82 3.0639330 1 + 14 -0.4907694 1 83 3.2951720 1 + 15 -0.3328623 1 84 3.4800508 1 + 16 -1.5034728 2 85 3.4843489 1 + 17 -0.8064237 2 86 3.5599923 1 + 18 -0.6549369 2 87 3.7350309 1 + 19 -0.6410967 2 88 3.8270732 1 + 20 -0.6316170 2 89 3.8456022 1 + 21 -0.6297983 2 90 3.8469818 1 + 22 -0.6159369 2 91 4.1591219 1 + 23 -0.4907694 2 92 4.2895902 1 + 24 -0.3328623 2 93 4.4943274 1 + 25 0.0242224 1 94 0.1085034 2 + 26 0.0880187 1 95 0.1143460 2 + 27 0.1085034 1 96 0.1376580 2 + 28 0.1143460 1 97 0.1542437 2 + 29 0.1324017 1 98 0.1930618 2 + 30 0.1542437 1 99 0.3649667 2 + 31 0.1930618 1 100 0.3912290 2 + 32 0.2548331 1 101 0.5380853 2 + 33 0.3018260 1 102 0.6499308 2 + 34 0.3649667 1 103 0.7209963 2 + 35 0.3912290 1 104 0.7719262 2 + 36 0.3950549 1 105 0.7959845 2 + 37 0.5186164 1 106 0.8688660 2 + 38 0.5368940 1 107 0.9234307 2 + 39 0.5380853 1 108 1.0194835 2 + 40 0.6499308 1 109 1.2289143 2 + 41 0.6748320 1 110 1.2447800 2 + 42 0.7209963 1 111 1.2814969 2 + 43 0.7802885 1 112 1.2881551 2 + 44 0.7959845 1 113 1.2972608 2 + 45 0.8287586 1 114 1.3182975 2 + 46 0.8688660 1 115 1.3538977 2 + 47 0.9102549 1 116 1.4075983 2 + 48 0.9234307 1 117 1.4345287 2 + 49 0.9917137 1 118 1.4458527 2 + 50 1.0194835 1 119 1.4811015 2 + 51 1.0199941 1 120 1.5647305 2 + 52 1.1773565 1 121 1.6901971 2 + 53 1.2289143 1 122 1.7865326 2 + 54 1.2447800 1 123 2.1070288 2 + 55 1.2814969 1 124 2.1865009 2 + 56 1.2899045 1 125 2.3975496 2 + 57 1.2972608 1 126 2.9346673 2 + 58 1.3281168 1 127 2.9358785 2 + 59 1.3538977 1 128 2.9385075 2 + 60 1.4075983 1 129 2.9392279 2 + 61 1.4345287 1 130 3.0639330 2 + 62 1.4811015 1 131 3.2318428 2 + 63 1.5453906 1 132 3.2951720 2 + 64 1.5647305 1 133 3.4800508 2 + 65 1.5749316 1 134 3.5599923 2 + 66 1.6901971 1 135 3.7350309 2 + 67 1.7087057 1 136 3.8456022 2 + 68 1.7865326 1 137 3.9331361 2 + 69 1.8075863 1 138 4.1591219 2 +------------------------------------------------------------------------ + -1.5060557352579431 -1.5034728495573706 -1.5034714177892385 -0.83847432779017084 -0.80642365549450412 -0.80285841262814883 -0.70292502863644613 -0.65493688888183721 -0.64109674566901997 -0.63594689489647926 -0.62979831534539266 -0.61593691575002785 -0.59959286307402493 -0.49076936878359151 -0.33286229038644394 -1.5034728495568093 -0.80642365549414274 -0.65493688888166623 -0.64109674566943575 -0.63161704291283738 -0.62979831534513953 -0.61593691574990472 -0.49076936878329175 -0.33286229038884269 2.4222365594442352E-002 8.8018676424730602E-002 0.10850340380911716 0.11434603794392538 0.13240166343877857 0.15424374473406788 0.19306178185064835 0.25483305784640375 0.30182601041978402 0.36496671036715433 0.39122901242710778 0.39505487928965372 0.51861635292763353 0.53689395160579723 0.53808529503178126 0.64993076443049780 0.67483197567449549 0.72099632768023247 0.78028851048195169 0.79598453349183307 0.82875857837275879 0.86886602677186942 0.91025491367650224 0.92343066387748662 0.99171373953301212 1.0194834708296254 1.0199941319679566 1.1773565299663229 1.2289143250979579 1.2447799837557623 1.2814968970793850 1.2899045215410825 1.2972608023144663 1.3281167920204389 1.3538976567963661 1.4075982938924971 1.4345287096348986 1.4811014663455910 1.5453905889546522 1.5647304823423562 1.5749315853713852 1.6901970521711764 1.7087056762340180 1.7865325520644735 1.8075862859270935 2.1029197456214237 2.1070288078683377 2.1229043884081111 2.1865009375652891 2.3136122905611658 2.3975496314687494 2.8465647581562070 2.9358784541275891 2.9385074738562045 2.9392278729946315 2.9525874834384940 3.0598890529277325 3.0639330307986641 3.2951719883976569 3.4800507560184020 3.4843488598732959 3.5599922930959558 3.7350308810675021 3.8270732232653502 3.8456021828156972 3.8469817628084000 4.1591219368670327 4.2895902169378859 4.4943273873163632 0.10850340381055722 0.11434603794475232 0.13765804155295258 0.15424374473298830 0.19306178185181233 0.36496671037886563 0.39122901243998326 0.53808529505315639 0.64993076447087839 0.72099632767986210 0.77192622299074964 0.79598453349099296 0.86886602678403702 0.92343066390080131 1.0194834708320641 1.2289143251146313 1.2447799837558984 1.2814968970791503 1.2881551201883368 1.2972608023185255 1.3182975076092027 1.3538976567973853 1.4075982938922702 1.4345287096347017 1.4458527039977720 1.4811014663528341 1.5647304825432262 1.6901970521775129 1.7865325520721411 2.1070288078724859 2.1865009375651820 2.3975496315035958 2.9346672567083418 2.9358784541276646 2.9385074738563675 2.9392278729946115 3.0639330307920880 3.2318427848533791 3.2951719883978350 3.4800507560186054 3.5599922930933192 3.7350308810672468 3.8456021828161364 3.9331361143164658 4.1591219368641674 + @CHECKOUT-I, Total execution time (CPU/WALL): 149.83/ 21.60 seconds. +--executable xvtran finished with status 0 in 21.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774668 + PPPH 8991751 + PPHH 1877917 + PHPH 988411 + PHHH 412553 + HHHH 22875 + + TOTAL 23068175 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225026913513 a.u. + E2(AA) = -0.273604195906 a.u. + E2(AB) = -1.215256041305 a.u. + E2(TOT) = -1.762464433118 a.u. + Total MP2 energy = -1714.987491346631 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07795 [ 24 24 97 97]-0.07795 [ 24 15 97 30]-0.05469 +[ 15 24 30 97]-0.05469 [ 23 15 94 30] 0.04236 [ 15 23 30 94] 0.04236 +[ 24 14 97 27] 0.04236 [ 14 24 27 97] 0.04236 [ 24 24 97 95]-0.04221 +[ 24 24 95 97]-0.04221 [ 15 15 30 28]-0.04221 [ 15 15 28 30]-0.04221 +[ 24 23 97 94] 0.03915 [ 23 24 94 97] 0.03915 [ 15 14 30 27] 0.03915 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865958790. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.92/ 3.03 seconds. +--executable xintprc finished with status 0 in 3.06 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762464433118 a.u. + The total correlation energy is -1.417231830871 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98385350E-01. + Largest element of DIIS residual : 0.98385350E-01. + The total correlation energy is -1.726400689877 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85762854E-01. + Largest element of DIIS residual : 0.20251649E-01. + The total correlation energy is -1.600186548032 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36884663E-01. + Largest element of DIIS residual : 0.17679948E-01. + The total correlation energy is -1.604490592922 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10820289E-01. + Largest element of DIIS residual : 0.75211876E-02. + The total correlation energy is -1.623711738725 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38546393E-02. + Largest element of DIIS residual : 0.35749388E-02. + The total correlation energy is -1.624859949773 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36448728E-02. + Largest element of DIIS residual : 0.25817119E-02. + The total correlation energy is -1.625858025647 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13176300E-02. + Largest element of DIIS residual : 0.86017918E-03. + The total correlation energy is -1.627731185606 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79913547E-03. + Largest element of DIIS residual : -0.39875306E-03. + The total correlation energy is -1.627225901612 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27801596E-03. + Largest element of DIIS residual : -0.17343511E-03. + The total correlation energy is -1.627150152737 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18441525E-03. + Largest element of DIIS residual : 0.11309598E-03. + The total correlation energy is -1.627324398665 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81244268E-04. + Largest element of DIIS residual : 0.77058025E-04. + The total correlation energy is -1.627219475614 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51727011E-04. + Largest element of DIIS residual : 0.32780315E-04. + The total correlation energy is -1.627266865246 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27658929E-04. + Largest element of DIIS residual : -0.21723496E-04. + The total correlation energy is -1.627282919719 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12568477E-04. + Largest element of DIIS residual : 0.11859193E-04. + The total correlation energy is -1.627270193960 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13440643E-04. + Largest element of DIIS residual : -0.72322214E-05. + The total correlation energy is -1.627270940798 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79496714E-05. + Largest element of DIIS residual : 0.44978109E-05. + The total correlation energy is -1.627276448547 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44392780E-05. + Largest element of DIIS residual : 0.35741318E-05. + The total correlation energy is -1.627269987094 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22713294E-05. + Largest element of DIIS residual : -0.19848408E-05. + The total correlation energy is -1.627272731076 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19872917E-05. + Largest element of DIIS residual : -0.17455809E-05. + The total correlation energy is -1.627272057601 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94636223E-06. + Largest element of DIIS residual : -0.91147143E-06. + The total correlation energy is -1.627271237104 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95122966E-06. + Largest element of DIIS residual : -0.59577077E-06. + The total correlation energy is -1.627271001931 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37263474E-06. + Largest element of DIIS residual : -0.32298672E-06. + The total correlation energy is -1.627271195295 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21775866E-06. + Largest element of DIIS residual : -0.14163712E-06. + The total correlation energy is -1.627270757628 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92217642E-07. + Largest element of DIIS residual : 0.15217485E-06. + The total correlation energy is -1.627270954042 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17221373E-06. + Largest element of DIIS residual : -0.76151249E-07. + The total correlation energy is -1.627270850280 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51553179E-07. + Largest element of DIIS residual : 0.64212463E-07. + The total correlation energy is -1.627270817362 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67809390E-07. + Largest element of DIIS residual : -0.34748780E-07. + The total correlation energy is -1.627270825723 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29490557E-07. + Largest element of DIIS residual : 0.29530993E-07. + The total correlation energy is -1.627270850682 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19788700E-07. + Largest element of DIIS residual : 0.17131227E-07. + The total correlation energy is -1.627270832164 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16463949E-07. + Largest element of DIIS residual : 0.18293305E-07. + The total correlation energy is -1.627270851962 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.78743056E-08. + Largest element of DIIS residual : 0.71543858E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627270847605 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11095 [ 14 27 ] 0.11095 [ 13 33 ] 0.08143 +[ 13 25 ] 0.07029 [ 14 28 ]-0.06732 [ 23 95 ]-0.06732 +[ 13 32 ]-0.06680 [ 10 32 ] 0.05084 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04778 [ 8 27 ]-0.04778 [ 13 36 ] 0.04583 +[ 8 28 ] 0.04560 [ 18 95 ] 0.04560 [ 10 33 ]-0.04394 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3074372530. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05829 [ 24 24 97 97]-0.05829 [ 23 23 94 94]-0.03343 +[ 14 14 27 27]-0.03343 [ 24 24 97 95]-0.02980 [ 24 24 95 97]-0.02980 +[ 15 15 30 28]-0.02980 [ 15 15 28 30]-0.02980 [ 23 15 94 30] 0.02890 +[ 15 23 30 94] 0.02890 [ 24 14 97 27] 0.02890 [ 14 24 27 97] 0.02890 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02839 [ 15 24 30 97]-0.02839 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805861342. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762464433118 -1714.987491346631 DIIS + 1 -1.417231830871 -1714.642258744385 DIIS + 2 -1.726400689877 -1714.951427603390 DIIS + 3 -1.600186548032 -1714.825213461545 DIIS + 4 -1.604490592922 -1714.829517506435 DIIS + 5 -1.623711738725 -1714.848738652238 DIIS + 6 -1.624859949773 -1714.849886863287 DIIS + 7 -1.625858025647 -1714.850884939160 DIIS + 8 -1.627731185606 -1714.852758099119 DIIS + 9 -1.627225901612 -1714.852252815125 DIIS + 10 -1.627150152737 -1714.852177066251 DIIS + 11 -1.627324398665 -1714.852351312179 DIIS + 12 -1.627219475614 -1714.852246389127 DIIS + 13 -1.627266865246 -1714.852293778760 DIIS + 14 -1.627282919719 -1714.852309833233 DIIS + 15 -1.627270193960 -1714.852297107473 DIIS + 16 -1.627270940798 -1714.852297854311 DIIS + 17 -1.627276448547 -1714.852303362060 DIIS + 18 -1.627269987094 -1714.852296900608 DIIS + 19 -1.627272731076 -1714.852299644590 DIIS + 20 -1.627272057601 -1714.852298971114 DIIS + 21 -1.627271237104 -1714.852298150617 DIIS + 22 -1.627271001931 -1714.852297915445 DIIS + 23 -1.627271195295 -1714.852298108808 DIIS + 24 -1.627270757628 -1714.852297671142 DIIS + 25 -1.627270954042 -1714.852297867555 DIIS + 26 -1.627270850280 -1714.852297763793 DIIS + 27 -1.627270817362 -1714.852297730875 DIIS + 28 -1.627270825723 -1714.852297739236 DIIS + 29 -1.627270850682 -1714.852297764196 DIIS + 30 -1.627270832164 -1714.852297745677 DIIS + 31 -1.627270847605 -1714.852297761118 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852297761118 + E(CCSD + T(CCSD)) = -1714.982821810611 + E(CCSD(T)) = -1714.949093611621 + @CHECKOUT-I, Total execution time (CPU/WALL): 29282.39/ 935.45 seconds. +--executable xvcc finished with status 0 in 935.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.62832812E-01. + Largest element of DIIS residual : -0.62832812E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.57798849E-01. + Largest element of DIIS residual : -0.73847739E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71452273E-02. + Largest element of DIIS residual : 0.24016925E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17204519E-02. + Largest element of DIIS residual : -0.18030176E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71019060E-03. + Largest element of DIIS residual : 0.58502408E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47056019E-03. + Largest element of DIIS residual : -0.43628920E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20135537E-03. + Largest element of DIIS residual : -0.15487371E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89763863E-04. + Largest element of DIIS residual : 0.80325867E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51474712E-04. + Largest element of DIIS residual : -0.50019167E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27001133E-04. + Largest element of DIIS residual : 0.26775431E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19231366E-04. + Largest element of DIIS residual : -0.14692159E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76051072E-05. + Largest element of DIIS residual : -0.43367463E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59319788E-05. + Largest element of DIIS residual : -0.44965393E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30032002E-05. + Largest element of DIIS residual : -0.37344173E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18293928E-05. + Largest element of DIIS residual : -0.14263510E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13982563E-05. + Largest element of DIIS residual : -0.94919388E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54207188E-06. + Largest element of DIIS residual : -0.37555747E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33807995E-06. + Largest element of DIIS residual : -0.30467505E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20821512E-06. + Largest element of DIIS residual : -0.15072884E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18939468E-06. + Largest element of DIIS residual : 0.15086591E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.52776184E-07. + Largest element of DIIS residual : -0.46737149E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31885152E-07. + Largest element of DIIS residual : 0.17415098E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16703678E-07. + Largest element of DIIS residual : -0.14573324E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.87919049E-08. + Largest element of DIIS residual : -0.86241554E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2087.45/ 72.66 seconds. +--executable xlambda finished with status 0 in 72.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.008 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225026913513375 0.0000000000D+00 + + + calling reload -8881436373918 -8881436374073 -8881436343429 -8881436319404 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000782 + E(SCF)= -1713.225026913513375 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597811689 -7111.9612107275 A1 A' (1) + 2 2 -31.9276748755 -868.7962021078 A1 A' (1) + 3 3 -27.4138589282 -745.9690257678 A1 A' (1) + 4 98 -27.4039256142 -745.6987265525 E A'' (2) + 5 4 -27.4039256142 -745.6987265524 E A' (1) + 6 5 -20.6690656503 -562.4338699305 A1 A' (1) + 7 6 -20.6659629293 -562.3494405986 A' (1) + 8 99 -20.6659629293 -562.3494405986 A'' (2) + 9 7 -20.6659625451 -562.3494301443 A' (1) + 10 8 -11.3955791952 -310.0894745453 A1 A' (1) + 11 9 -11.3953038400 -310.0819817508 A' (1) + 12 100 -11.3953038400 -310.0819817508 A'' (2) + 13 10 -11.3953035642 -310.0819742448 A' (1) + 14 11 -4.1165506482 -112.0170379742 A1 A' (1) + 15 12 -2.7059033050 -73.6313722744 A1 A' (1) + 16 101 -2.6940027447 -73.3075415672 E A'' (2) + 17 13 -2.6940027447 -73.3075415671 E A' (1) + 18 14 -1.5060557353 -40.9818600339 A1 A' (1) + 19 15 -1.5034728496 -40.9115761408 A' (1) + 20 102 -1.5034728496 -40.9115761408 A'' (2) + 21 16 -1.5034714178 -40.9115371804 A' (1) + 22 17 -0.8384743278 -22.8160464046 A1 A' (1) + 23 18 -0.8064236555 -21.9439032725 E A' (1) + 24 103 -0.8064236555 -21.9439032725 E A'' (2) + 25 19 -0.8028584126 -21.8468880819 A1 A' (1) + 26 20 -0.7029250286 -19.1275624557 A1 A' (1) + 27 21 -0.6549368889 -17.8217387862 E A' (1) + 28 104 -0.6549368889 -17.8217387862 E A'' (2) + 29 105 -0.6410967457 -17.4451293429 E A'' (2) + 30 22 -0.6410967457 -17.4451293429 E A' (1) + 31 23 -0.6359468949 -17.3049947791 A1 A' (1) + 32 106 -0.6316170429 -17.1871735167 A2 A'' (2) + 33 24 -0.6297983153 -17.1376834235 E A' (1) + 34 107 -0.6297983153 -17.1376834235 E A'' (2) + 35 25 -0.6159369158 -16.7604955647 E A' (1) + 36 108 -0.6159369157 -16.7604955647 E A'' (2) + 37 26 -0.5995928631 -16.3157512810 A1 A' (1) + 38 27 -0.4907693688 -13.3545134549 E A' (1) + 39 109 -0.4907693688 -13.3545134549 E A'' (2) + 40 110 -0.3328622904 -9.0576434032 E A'' (2) + 41 28 -0.3328622904 -9.0576434031 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242223656 0.6591240770 A1 A' (1) + 43 30 0.0880186764 2.3951099506 A1 A' (1) + 44 31 0.1085034038 2.9525277213 E A' (1) + 45 111 0.1085034038 2.9525277213 E A'' (2) + 46 32 0.1143460379 3.1115138788 E A' (1) + 47 112 0.1143460379 3.1115138788 E A'' (2) + 48 33 0.1324016634 3.6028324266 A1 A' (1) + 49 113 0.1376580416 3.7458657468 A2 A'' (2) + 50 114 0.1542437447 4.1971856750 E A'' (2) + 51 34 0.1542437447 4.1971856750 E A' (1) + 52 35 0.1930617819 5.2534781658 E A' (1) + 53 115 0.1930617819 5.2534781659 E A'' (2) + 54 36 0.2548330578 6.9343600401 A1 A' (1) + 55 37 0.3018260104 8.2131032896 A1 A' (1) + 56 38 0.3649667104 9.9312490840 E A' (1) + 57 116 0.3649667104 9.9312490844 E A'' (2) + 58 39 0.3912290124 10.6458826544 E A' (1) + 59 117 0.3912290124 10.6458826547 E A'' (2) + 60 40 0.3950548793 10.7499897844 A1 A' (1) + 61 41 0.5186163529 14.1122684170 A1 A' (1) + 62 42 0.5368939516 14.6096271623 A1 A' (1) + 63 43 0.5380852950 14.6420452650 E A' (1) + 64 118 0.5380852951 14.6420452656 E A'' (2) + 65 44 0.6499307644 17.6855152144 E A' (1) + 66 119 0.6499307645 17.6855152155 E A'' (2) + 67 45 0.6748319757 18.3631116207 A1 A' (1) + 68 120 0.7209963277 19.6193075025 E A'' (2) + 69 46 0.7209963277 19.6193075025 E A' (1) + 70 121 0.7719262230 21.0051804103 A2 A'' (2) + 71 47 0.7802885105 21.2327298213 A1 A' (1) + 72 122 0.7959845335 21.6598403213 E A'' (2) + 73 48 0.7959845335 21.6598403213 E A' (1) + 74 49 0.8287585784 22.5516674221 A1 A' (1) + 75 50 0.8688660268 23.6430465777 E A' (1) + 76 123 0.8688660268 23.6430465781 E A'' (2) + 77 51 0.9102549137 24.7692954478 A1 A' (1) + 78 52 0.9234306639 25.1278258381 E A' (1) + 79 124 0.9234306639 25.1278258387 E A'' (2) + 80 53 0.9917137395 26.9859027895 A1 A' (1) + 81 54 1.0194834708 27.7415555947 E A' (1) + 82 125 1.0194834708 27.7415555948 E A'' (2) + 83 55 1.0199941320 27.7554513907 A1 A' (1) + 84 56 1.1773565300 32.0374999354 A1 A' (1) + 85 57 1.2289143251 33.4404588660 E A' (1) + 86 126 1.2289143251 33.4404588664 E A'' (2) + 87 58 1.2447799838 33.8721853866 E A' (1) + 88 127 1.2447799838 33.8721853866 E A'' (2) + 89 128 1.2814968971 34.8713033923 E A'' (2) + 90 59 1.2814968971 34.8713033923 E A' (1) + 91 129 1.2881551202 35.0524828541 A2 A'' (2) + 92 60 1.2899045215 35.1000864850 A1 A' (1) + 93 61 1.2972608023 35.3002610616 E A' (1) + 94 130 1.2972608023 35.3002610617 E A'' (2) + 95 131 1.3182975076 35.8726989148 A2 A'' (2) + 96 62 1.3281167920 36.1398952276 A1 A' (1) + 97 63 1.3538976568 36.8414282234 E A' (1) + 98 132 1.3538976568 36.8414282235 E A'' (2) + 99 133 1.4075982939 38.3026968483 E A'' (2) + 100 64 1.4075982939 38.3026968483 E A' (1) + 101 134 1.4345287096 39.0355107162 E A'' (2) + 102 65 1.4345287096 39.0355107162 E A' (1) + 103 135 1.4458527040 39.3436522684 A2 A'' (2) + 104 66 1.4811014663 40.3028198550 E A' (1) + 105 136 1.4811014664 40.3028198552 E A'' (2) + 106 67 1.5453905890 42.0522158188 A1 A' (1) + 107 68 1.5647304823 42.5784810727 E A' (1) + 108 137 1.5647304825 42.5784810782 E A'' (2) + 109 69 1.5749315854 42.8560671983 A1 A' (1) + 110 70 1.6901970522 45.9926000082 E A' (1) + 111 138 1.6901970522 45.9926000084 E A'' (2) + 112 71 1.7087056762 46.4962452738 A1 A' (1) + 113 72 1.7865325521 48.6140222308 E A' (1) + 114 139 1.7865325521 48.6140222310 E A'' (2) + 115 73 1.8075862859 49.1869234549 A1 A' (1) + 116 74 2.1029197456 57.2233554575 A1 A' (1) + 117 75 2.1070288079 57.3351687258 E A' (1) + 118 140 2.1070288079 57.3351687259 E A'' (2) + 119 76 2.1229043884 57.7671652345 A1 A' (1) + 120 141 2.1865009376 59.4977153165 E A'' (2) + 121 77 2.1865009376 59.4977153165 E A' (1) + 122 78 2.3136122906 62.9565910774 A1 A' (1) + 123 79 2.3975496315 65.2406422424 E A' (1) + 124 142 2.3975496315 65.2406422434 E A'' (2) + 125 80 2.8465647582 77.4589650071 A1 A' (1) + 126 143 2.9346672567 79.8563558737 A2 A'' (2) + 127 81 2.9358784541 79.8893142311 E A' (1) + 128 144 2.9358784541 79.8893142311 E A'' (2) + 129 82 2.9385074739 79.9608534949 E A' (1) + 130 145 2.9385074739 79.9608534949 E A'' (2) + 131 146 2.9392278730 79.9804565520 E A'' (2) + 132 83 2.9392278730 79.9804565520 E A' (1) + 133 84 2.9525874834 80.3439900339 A1 A' (1) + 134 85 3.0598890529 83.2638141807 A1 A' (1) + 135 147 3.0639330308 83.3738564128 E A'' (2) + 136 86 3.0639330308 83.3738564130 E A' (1) + 137 148 3.2318427849 87.9429131072 A2 A'' (2) + 138 87 3.2951719884 89.6661883452 E A' (1) + 139 149 3.2951719884 89.6661883452 E A'' (2) + 140 88 3.4800507560 94.6969953735 E A' (1) + 141 150 3.4800507560 94.6969953735 E A'' (2) + 142 89 3.4843488599 94.8139527254 A1 A' (1) + 143 151 3.5599922931 96.8723151884 E A'' (2) + 144 90 3.5599922931 96.8723151885 E A' (1) + 145 152 3.7350308811 101.6353573156 E A'' (2) + 146 91 3.7350308811 101.6353573156 E A' (1) + 147 92 3.8270732233 104.1399567781 A1 A' (1) + 148 93 3.8456021828 104.6441554005 E A' (1) + 149 153 3.8456021828 104.6441554005 E A'' (2) + 150 94 3.8469817628 104.6816956806 A1 A' (1) + 151 154 3.9331361143 107.0260747711 A2 A'' (2) + 152 155 4.1591219369 113.1754616314 E A'' (2) + 153 95 4.1591219369 113.1754616314 E A' (1) + 154 96 4.2895902169 116.7256840220 A1 A' (1) + 155 97 4.4943273873 122.2968656614 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.19/ 0.81 seconds. +--executable xvscf finished with status 0 in 0.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11920197 AO integrals were read. + 12752067 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647596 AO integrals were read. + 8130007 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14783595 AO integrals were read. + 15823072 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597812 1 79 1.4811015 1 + 2 -31.9276749 1 80 1.5453906 1 + 3 -27.4138589 1 81 1.5647305 1 + 4 -27.4039256 1 82 1.5749316 1 + 5 -20.6690657 1 83 1.6901971 1 + 6 -20.6659629 1 84 1.7087057 1 + 7 -20.6659625 1 85 1.7865326 1 + 8 -11.3955792 1 86 1.8075863 1 + 9 -11.3953038 1 87 2.1029197 1 + 10 -11.3953036 1 88 2.1070288 1 + 11 -4.1165506 1 89 2.1229044 1 + 12 -2.7059033 1 90 2.1865009 1 + 13 -2.6940027 1 91 2.3136123 1 + 14 -1.5060557 1 92 2.3975496 1 + 15 -1.5034728 1 93 2.8465648 1 + 16 -1.5034714 1 94 2.9358785 1 + 17 -0.8384743 1 95 2.9385075 1 + 18 -0.8064237 1 96 2.9392279 1 + 19 -0.8028584 1 97 2.9525875 1 + 20 -0.7029250 1 98 3.0598891 1 + 21 -0.6549369 1 99 3.0639330 1 + 22 -0.6410967 1 100 3.2951720 1 + 23 -0.6359469 1 101 3.4800508 1 + 24 -0.6297983 1 102 3.4843489 1 + 25 -0.6159369 1 103 3.5599923 1 + 26 -0.5995929 1 104 3.7350309 1 + 27 -0.4907694 1 105 3.8270732 1 + 28 -0.3328623 1 106 3.8456022 1 + 29 -27.4039256 2 107 3.8469818 1 + 30 -20.6659629 2 108 4.1591219 1 + 31 -11.3953038 2 109 4.2895902 1 + 32 -2.6940027 2 110 4.4943274 1 + 33 -1.5034728 2 111 0.1085034 2 + 34 -0.8064237 2 112 0.1143460 2 + 35 -0.6549369 2 113 0.1376580 2 + 36 -0.6410967 2 114 0.1542437 2 + 37 -0.6316170 2 115 0.1930618 2 + 38 -0.6297983 2 116 0.3649667 2 + 39 -0.6159369 2 117 0.3912290 2 + 40 -0.4907694 2 118 0.5380853 2 + 41 -0.3328623 2 119 0.6499308 2 + 42 0.0242224 1 120 0.7209963 2 + 43 0.0880187 1 121 0.7719262 2 + 44 0.1085034 1 122 0.7959845 2 + 45 0.1143460 1 123 0.8688660 2 + 46 0.1324017 1 124 0.9234307 2 + 47 0.1542437 1 125 1.0194835 2 + 48 0.1930618 1 126 1.2289143 2 + 49 0.2548331 1 127 1.2447800 2 + 50 0.3018260 1 128 1.2814969 2 + 51 0.3649667 1 129 1.2881551 2 + 52 0.3912290 1 130 1.2972608 2 + 53 0.3950549 1 131 1.3182975 2 + 54 0.5186164 1 132 1.3538977 2 + 55 0.5368940 1 133 1.4075983 2 + 56 0.5380853 1 134 1.4345287 2 + 57 0.6499308 1 135 1.4458527 2 + 58 0.6748320 1 136 1.4811015 2 + 59 0.7209963 1 137 1.5647305 2 + 60 0.7802885 1 138 1.6901971 2 + 61 0.7959845 1 139 1.7865326 2 + 62 0.8287586 1 140 2.1070288 2 + 63 0.8688660 1 141 2.1865009 2 + 64 0.9102549 1 142 2.3975496 2 + 65 0.9234307 1 143 2.9346673 2 + 66 0.9917137 1 144 2.9358785 2 + 67 1.0194835 1 145 2.9385075 2 + 68 1.0199941 1 146 2.9392279 2 + 69 1.1773565 1 147 3.0639330 2 + 70 1.2289143 1 148 3.2318428 2 + 71 1.2447800 1 149 3.2951720 2 + 72 1.2814969 1 150 3.4800508 2 + 73 1.2899045 1 151 3.5599923 2 + 74 1.2972608 1 152 3.7350309 2 + 75 1.3281168 1 153 3.8456022 2 + 76 1.3538977 1 154 3.9331361 2 + 77 1.4075983 1 155 4.1591219 2 + 78 1.4345287 1 +------------------------------------------------------------------------ + -261.35978116891744 -31.927674875502369 -27.413858928164856 -27.403925614176707 -20.669065650315101 -20.665962929273036 -20.665962545083516 -11.395579195185956 -11.395303840040748 -11.395303564198818 -4.1165506482190599 -2.7059033049521259 -2.6940027447169661 -1.5060557352579431 -1.5034728495573706 -1.5034714177892385 -0.83847432779017084 -0.80642365549450412 -0.80285841262814883 -0.70292502863644613 -0.65493688888183721 -0.64109674566901997 -0.63594689489647926 -0.62979831534539266 -0.61593691575002785 -0.59959286307402493 -0.49076936878359151 -0.33286229038644394 -27.403925614177307 -20.665962929272411 -11.395303840040388 -2.6940027447171291 -1.5034728495568093 -0.80642365549414274 -0.65493688888166623 -0.64109674566943575 -0.63161704291283738 -0.62979831534513953 -0.61593691574990472 -0.49076936878329175 -0.33286229038884269 2.4222365594442352E-002 8.8018676424730602E-002 0.10850340380911716 0.11434603794392538 0.13240166343877857 0.15424374473406788 0.19306178185064835 0.25483305784640375 0.30182601041978402 0.36496671036715433 0.39122901242710778 0.39505487928965372 0.51861635292763353 0.53689395160579723 0.53808529503178126 0.64993076443049780 0.67483197567449549 0.72099632768023247 0.78028851048195169 0.79598453349183307 0.82875857837275879 0.86886602677186942 0.91025491367650224 0.92343066387748662 0.99171373953301212 1.0194834708296254 1.0199941319679566 1.1773565299663229 1.2289143250979579 1.2447799837557623 1.2814968970793850 1.2899045215410825 1.2972608023144663 1.3281167920204389 1.3538976567963661 1.4075982938924971 1.4345287096348986 1.4811014663455910 1.5453905889546522 1.5647304823423562 1.5749315853713852 1.6901970521711764 1.7087056762340180 1.7865325520644735 1.8075862859270935 2.1029197456214237 2.1070288078683377 2.1229043884081111 2.1865009375652891 2.3136122905611658 2.3975496314687494 2.8465647581562070 2.9358784541275891 2.9385074738562045 2.9392278729946315 2.9525874834384940 3.0598890529277325 3.0639330307986641 3.2951719883976569 3.4800507560184020 3.4843488598732959 3.5599922930959558 3.7350308810675021 3.8270732232653502 3.8456021828156972 3.8469817628084000 4.1591219368670327 4.2895902169378859 4.4943273873163632 0.10850340381055722 0.11434603794475232 0.13765804155295258 0.15424374473298830 0.19306178185181233 0.36496671037886563 0.39122901243998326 0.53808529505315639 0.64993076447087839 0.72099632767986210 0.77192622299074964 0.79598453349099296 0.86886602678403702 0.92343066390080131 1.0194834708320641 1.2289143251146313 1.2447799837558984 1.2814968970791503 1.2881551201883368 1.2972608023185255 1.3182975076092027 1.3538976567973853 1.4075982938922702 1.4345287096347017 1.4458527039977720 1.4811014663528341 1.5647304825432262 1.6901970521775129 1.7865325520721411 2.1070288078724859 2.1865009375651820 2.3975496315035958 2.9346672567083418 2.9358784541276646 2.9385074738563675 2.9392278729946115 3.0639330307920880 3.2318427848533791 3.2951719883978350 3.4800507560186054 3.5599922930933192 3.7350308810672468 3.8456021828161364 3.9331361143164658 4.1591219368641674 + @CHECKOUT-I, Total execution time (CPU/WALL): 212.94/ 26.49 seconds. +--executable xvtran finished with status 0 in 26.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774668 + PPPH 15378240 + PPHH 5491609 + PHPH 2842459 + PHHH 2029332 + HHHH 188838 + + TOTAL 36705146 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.63/ 4.20 seconds. +--executable xintprc finished with status 0 in 4.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 2.50 seconds. +--executable xfillfc finished with status 0 in 2.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94255 1.94255 1.94189 1.94189 1.93978 1.93857 + 1.93857 1.93431 1.93317 1.93317 1.91661 1.90714 1.90714 1.87573 + 1.87573 0.12283 0.12283 0.10253 0.10253 0.08690 0.07811 0.07019 + 0.06764 0.06764 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01702 0.01702 0.01235 0.01210 0.01210 0.01170 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00832 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 428.75/ 23.42 seconds. +--executable xdens finished with status 0 in 23.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.32/ 6.47 seconds. +--executable xanti finished with status 0 in 6.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 251.64/ 8.40 seconds. +--executable xbcktrn finished with status 0 in 8.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3711623615 + FE#1 y 0.0000000000 + C #2 x 1.3335296315 + C #2 y -0.0000000000 + C #3 x 0.0100043758 + C #3 y 1.4445465384 + C #3 z -2.5020279985 + C #4 x 0.0050021879 + C #4 y -1.4445465384 + O #5 x -1.6910926831 + O #5 y 0.0000000000 + O #6 x -0.0190705824 + O #6 y -1.7016173491 + O #6 z 2.9472877037 + O #7 x -0.0095352912 + O #7 y 1.7016173491 + + + FE#1 0.3711623615 0.0000000000 0.0000000000 + C #2 1.3335296315 -0.0000000000 0.0000000000 + C #3 1 0.0050021879 0.7222732692 -1.2510139992 + C #3 2 0.0050021879 0.7222732692 1.2510139992 + C #4 0.0050021879 -1.4445465384 0.0000000000 + O #5 -1.6910926831 0.0000000000 0.0000000000 + O #6 1 -0.0095352912 -0.8508086746 1.4736438519 + O #6 2 -0.0095352912 -0.8508086746 -1.4736438519 + O #7 -0.0095352912 1.7016173491 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.1254641020 + FE#1 y -0.0000000005 + C #2 x 4.9272907716 + C #2 y 0.0000000001 + C #3 x -8.4772006993 + C #3 y 2.5930527661 + C #3 z -4.4912991374 + C #4 x -4.2386003496 + C #4 y -2.5930527659 + O #5 x 57.6239574076 + O #5 y -0.0000000000 + O #6 x -5.1399886856 + O #6 y 54.9115587987 + O #6 z -95.1096097621 + O #7 x -2.5699943428 + O #7 y -54.9115587985 + + + FE#1 -42.1254641020 -0.0000000005 0.0000000000 + C #2 4.9272907716 0.0000000001 0.0000000000 + C #3 1 -4.2386003496 1.2965263831 -2.2456495687 + C #3 2 -4.2386003496 1.2965263831 2.2456495687 + C #4 -4.2386003496 -2.5930527659 0.0000000000 + O #5 57.6239574076 -0.0000000000 0.0000000000 + O #6 1 -2.5699943428 27.4557793993 -47.5548048811 + O #6 2 -2.5699943428 27.4557793993 47.5548048811 + O #7 -2.5699943428 -54.9115587985 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1069910664 + FE#1 y 0.0000000000 + C #2 x 0.7088584515 + C #2 y -0.0000000000 + C #3 x -0.0218831774 + C #3 y 0.7103400445 + C #3 z -1.2303450477 + C #4 x -0.0109415887 + C #4 y -0.7103400445 + O #5 x -0.7743642785 + O #5 y 0.0000000000 + O #6 x -0.0057736488 + O #6 y -0.7810063823 + O #6 z 1.3527427353 + O #7 x -0.0028868244 + O #7 y 0.7810063823 + + + FE#1 0.1069910664 0.0000000000 0.0000000000 + C #2 0.7088584515 -0.0000000000 0.0000000000 + C #3 1 -0.0109415887 0.3551700222 -0.6151725238 + C #3 2 -0.0109415887 0.3551700222 0.6151725238 + C #4 -0.0109415887 -0.7103400445 0.0000000000 + O #5 -0.7743642785 0.0000000000 0.0000000000 + O #6 1 -0.0028868244 -0.3905031912 0.6763713676 + O #6 2 -0.0028868244 -0.3905031912 -0.6763713676 + O #7 -0.0028868244 0.7810063823 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85333840 -4.71071715 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.80 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4590270807 + FE#1 y 0.0000000004 + C #2 x 1.8930378156 + C #2 y -0.0000000001 + C #3 x 3.5267291285 + C #3 y 2.5188115174 + C #3 z -4.3627095230 + C #4 x 1.7633645642 + C #4 y -2.5188115176 + O #5 x -33.4829705535 + O #5 y 0.0000000000 + O #6 x 2.5605413096 + O #6 y -31.7837528326 + O #6 z 55.0510747613 + O #7 x 1.2802706548 + O #7 y 31.7837528325 + + + FE#1 22.4590270807 0.0000000004 0.0000000000 + C #2 1.8930378156 -0.0000000001 0.0000000000 + C #3 1 1.7633645643 1.2594057587 -2.1813547615 + C #3 2 1.7633645643 1.2594057587 2.1813547615 + C #4 1.7633645642 -2.5188115176 0.0000000000 + O #5 -33.4829705535 0.0000000000 0.0000000000 + O #6 1 1.2802706548 -15.8918764163 27.5255373807 + O #6 2 1.2802706548 -15.8918764163 -27.5255373807 + O #7 1.2802706548 31.7837528325 0.0000000000 + + + Evaluation of 2e integral derivatives required 86.26 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0001376938 + FE#1 y 0.0000000000 + C #2 x -0.0000174237 + C #2 y 0.0000000000 + C #3 x 0.0001070093 + C #3 y -0.0000569558 + C #3 z 0.0000986503 + C #4 x 0.0000535047 + C #4 y 0.0000569557 + O #5 x 0.0000160693 + O #5 y -0.0000000000 + O #6 x -0.0000143106 + O #6 y 0.0000659319 + O #6 z -0.0001141974 + O #7 x -0.0000071553 + O #7 y -0.0000659319 + + + FE#1 -0.0001376938 0.0000000000 0.0000000000 + C #2 -0.0000174237 0.0000000000 0.0000000000 + C #3 1 0.0000535047 -0.0000284779 0.0000493251 + C #3 2 0.0000535047 -0.0000284779 -0.0000493251 + C #4 0.0000535047 0.0000569557 0.0000000000 + O #5 0.0000160693 -0.0000000000 0.0000000000 + O #6 1 -0.0000071553 0.0000329660 -0.0000570987 + O #6 2 -0.0000071553 0.0000329660 0.0000570987 + O #7 -0.0000071553 -0.0000659319 0.0000000000 + + + Molecular gradient norm 0.268E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.44663093 -1.13522279 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 90.04/ 55.12 seconds. +--executable xvdint finished with status 0 in 55.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 12. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000137693760851 0.000000000001008 0.000000000000000 + -0.000017423683989 0.000000000000277 0.000000000000000 + 0.000053504673744 -0.000028477875686 0.000049325126713 + 0.000053504673744 -0.000028477875686 -0.000049325126713 + 0.000053504673514 0.000056955744787 0.000000000000000 + 0.000016069306723 -0.000000000000018 0.000000000000000 + -0.000007155294186 0.000032965953429 -0.000057098706097 + -0.000007155294186 0.000032965953429 0.000057098706097 + -0.000007155294203 -0.000065931901560 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .45045E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337599354947741 -0.000017423684024 + [rFeCE] 3.493361326319700 -0.000058706097881 + [aCAxC] 1.604106965978558 -0.000135135732295 + [rFeCE] 3.493361326319700 -0.000058706097881 + [aCAxC] 1.604106965978558 -0.000135135732295 + [dC ] 2.094395102393197 -0.000000000000000 + [rFeCE] 3.493361326319700 -0.000058706097881 + [aCAxC] 1.604106965978558 -0.000135135732295 + [dnC ] -2.094395102393197 -0.000000000001021 + [rFeOA] 5.530419762824718 0.000016069306689 + [aCAxC] 1.604106965978558 -0.000135135732295 + [d0 ] 0.000000000000000 -0.000000000000029 + [rFeOE] 5.680073641333284 0.000066047308754 + [aCAxO] 1.588344346454016 0.000034064978364 + [d0 ] 0.000000000000000 -0.000000000000029 + [rFeOE] 5.680073641333284 0.000066047308754 + [aCAxO] 1.588344346454016 0.000034064978364 + [d0 ] -0.000000000000000 -0.000000000000029 + [rFeOE] 5.680073641333284 0.000066047308754 + [aCAxO] 1.588344346454016 0.000034064978364 + [d0 ] 0.000000000000000 -0.000000000000029 + 11 -1 0 **** + Hessian from cycle 11 read. + BFGS update using last two gradients and previous step. + Optimization cycle 12. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.217473 0.234512 0.058757 -0.983465 0.029619 + rFeCE 0.234512 1.689099 -0.050274 0.035261 -0.745034 + aCAxC 0.058757 -0.050274 1.262877 -0.009229 0.022486 + rFeOA -0.983465 0.035261 -0.009229 1.144909 0.219752 + rFeOE 0.029619 -0.745034 0.022486 0.219752 1.630076 + aCAxO -0.029447 0.130282 -0.814258 0.010129 -0.074903 + + aCAxO + rFeCA -0.029447 + rFeCE 0.130282 + aCAxC -0.814258 + rFeOA 0.010129 + rFeOE -0.074903 + aCAxO 0.644559 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.035953 0.660409 0.210408 0.178718 0.613826 + rFeCE 0.032518 -0.220389 0.657995 -0.166263 -0.286306 + aCAxC -0.565102 0.005380 0.036238 -0.770072 0.282527 + rFeOA 0.039579 0.681968 0.226656 -0.196110 -0.587057 + rFeOE -0.022189 -0.217114 0.685622 0.208202 0.266384 + aCAxO -0.822345 0.055142 0.002724 0.515363 -0.214076 + + 6 + rFeCA 0.331019 + rFeCE 0.638592 + aCAxC -0.080533 + rFeOA -0.314459 + rFeOE -0.606616 + aCAxO 0.096298 + The eigenvalues of the Hessian matrix: + 0.07864 0.11192 0.99769 1.77489 2.09883 2.52701 + Gradients along Hessian eigenvectors: + 0.00010 -0.00000 0.00000 0.00027 -0.00005 -0.00012 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00069. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000174237 -0.0000190566 1.7661815091 1.7661624525 + rFeCE -0.0000587061 0.0000013238 1.8486071942 1.8486085180 + aCAxC -0.0001351357 0.0237277285 91.9085590381 91.9322867666 + rFeOA 0.0000160693 -0.0000217522 2.9265720908 2.9265503386 + rFeOE 0.0000660473 -0.0000091047 3.0057655125 3.0057564077 + aCAxO 0.0000340650 0.0314071626 91.0054274653 91.0368346278 +-------------------------------------------------------------------------- + Minimum force: 0.000016069 / RMS force: 0.000068059 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303050764 0.0392871455 0.0392871455 + Rotational constants (in MHz): + 908.5234606108 1177.7991554629 1177.7991554629 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71069629 0.00000000 -0.00000000 + C 6 2.62686706 0.00000000 -0.00000000 + C 6 -0.82848683 1.74568871 -3.02362153 + C 6 -0.82848683 -3.49137741 0.00000000 + C 6 -0.82848683 1.74568871 3.02362153 + O 8 4.81968237 0.00000000 -0.00000000 + O 8 -0.81347799 2.83956322 -4.91826776 + O 8 -0.81347799 -5.67912643 0.00000000 + O 8 -0.81347799 2.83956322 4.91826776 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76616 0.00000 + C [ 3] 1.84861 2.59940 0.00000 + C [ 4] 1.84861 2.59940 3.20006 0.00000 + C [ 5] 1.84861 2.59940 3.20006 3.20006 0.00000 + O [ 6] 2.92655 1.16039 3.51381 3.51381 3.51381 + O [ 7] 3.00576 3.51369 1.15773 4.24235 4.24235 + O [ 8] 3.00576 3.51369 4.24235 1.15773 4.24235 + O [ 9] 3.00576 3.51369 4.24235 4.24235 1.15773 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23292 0.00000 + O [ 8] 4.23292 5.20527 0.00000 + O [ 9] 4.23292 5.20527 5.20527 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303050764 0.0392871455 0.0392871455 + Rotational constants (in MHz): + 908.5234606108 1177.7991554629 1177.7991554629 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.63/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710696287206087 0.000000000000001 -0.000000000000002 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.626867055962518 0.000000000000003 -0.000000000000004 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 -0.828486834114805 1.745688705164301 -3.023621531543703 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.828486834114801 -3.491377410328607 0.000000000000009 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 4.819682369838004 0.000000000000004 -0.000000000000006 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -0.813477989932951 2.839563216244582 -4.918267761839318 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.813477989932944 -5.679126432489170 0.000000000000016 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5517587626 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.82/ 0.07 SECONDS. + @TWOEL-I, 11919792 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782829 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647288 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34349909. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 52.19/ 19.07 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 53.17/ 19.15 seconds. +--executable xvmol finished with status 0 in 19.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.020 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.225214127430263 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225053037182079 0.8655126500D-03 + current occupation vector + 28 13 + 28 13 + 2 -1713.225053161018877 0.3366913627D-03 + current occupation vector + 28 13 + 28 13 + 3 -1713.225053187974481 0.6737010669D-03 + current occupation vector + 28 13 + 28 13 + 4 -1713.225053231039965 0.3669269111D-03 + current occupation vector + 28 13 + 28 13 + 5 -1713.225053233396466 0.3236430311D-04 + current occupation vector + 28 13 + 28 13 + 6 -1713.225053234194093 0.6809716439D-04 + current occupation vector + 28 13 + 28 13 + 7 -1713.225053234281404 0.7271615461D-05 + current occupation vector + 28 13 + 28 13 + 8 -1713.225053234303232 0.5567329474D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.225053234318693 0.5482332780D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.225053234339612 0.6270806290D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.225053234332336 0.2534417824D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.225053234334609 0.1779041364D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.225053234331426 0.8413615222D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.225053234336883 0.1075476170D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.225053234333245 0.2101574097D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.225053234343250 0.3965976614D-07 + current occupation vector + 28 13 + 28 13 + 17 -1713.225053234343250 0.2931240140D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.225053234340066 0.1751228540D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.225053234332336 0.9415067115D-08 + current occupation vector + 28 13 + 28 13 + 20 -1713.225053234323696 0.1000223726D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.225053234337338 0.3179101205D-08 + current occupation vector + 28 13 + 28 13 + 22 -1713.225053234342340 0.2365334928D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.225053234344159 0.1120008419D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225053234331426 0.1008711781D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225053234341885 0.1617472378D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225053234329607 0.2293803814D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225053234337338 0.1042532727D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.225053234330971 0.1606995870D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.225053234347797 0.3638986890D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225053234341431 0.5295466288D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.225053234332790 0.6514255801D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225053234338702 0.8425478093D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225053234348707 0.4883125015D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225053234344614 0.2083826445D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.225053234338702 0.2956843659D-09 + current occupation vector + 28 13 + 28 13 + 36 -1713.225053234338247 0.1340376699D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000284 + E(SCF)= -1713.225053234340521 0.8975309385D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597740997 -7111.9610183654 A1 A' (1) + 2 2 -31.9276705870 -868.7960854110 A1 A' (1) + 3 3 -27.4138561938 -745.9689513607 A1 A' (1) + 4 98 -27.4039198091 -745.6985685895 E A'' (2) + 5 4 -27.4039198091 -745.6985685895 E A' (1) + 6 5 -20.6690473560 -562.4333721157 A1 A' (1) + 7 6 -20.6659732732 -562.3497220710 A' (1) + 8 99 -20.6659732732 -562.3497220709 A'' (2) + 9 7 -20.6659728885 -562.3497116019 A' (1) + 10 8 -11.3955574277 -310.0888822211 A1 A' (1) + 11 9 -11.3953010477 -310.0819057687 A' (1) + 12 100 -11.3953010477 -310.0819057687 A'' (2) + 13 10 -11.3953007669 -310.0818981252 A' (1) + 14 11 -4.1165469540 -112.0169374486 A1 A' (1) + 15 12 -2.7058999212 -73.6312801980 A1 A' (1) + 16 101 -2.6939973064 -73.3073935818 E A'' (2) + 17 13 -2.6939973064 -73.3073935818 E A' (1) + 18 14 -1.5060414245 -40.9814706189 A1 A' (1) + 19 15 -1.5034944595 -40.9121641769 A' (1) + 20 102 -1.5034944595 -40.9121641769 A'' (2) + 21 16 -1.5034910459 -40.9120712895 A' (1) + 22 17 -0.8384404767 -22.8151252687 A1 A' (1) + 23 103 -0.8064293876 -21.9440592509 E A'' (2) + 24 18 -0.8064293876 -21.9440592509 E A' (1) + 25 19 -0.8028635269 -21.8470272476 A1 A' (1) + 26 20 -0.7028995318 -19.1268686523 A1 A' (1) + 27 21 -0.6548976114 -17.8206699911 E A' (1) + 28 104 -0.6548976114 -17.8206699911 E A'' (2) + 29 105 -0.6411099305 -17.4454881201 E A'' (2) + 30 22 -0.6411099305 -17.4454881200 E A' (1) + 31 23 -0.6359563914 -17.3052531931 A1 A' (1) + 32 106 -0.6316326810 -17.1875990518 A2 A'' (2) + 33 107 -0.6298239160 -17.1383800540 E A'' (2) + 34 24 -0.6298239160 -17.1383800540 E A' (1) + 35 25 -0.6159484436 -16.7608092545 E A' (1) + 36 108 -0.6159484436 -16.7608092545 E A'' (2) + 37 26 -0.5996309914 -16.3167888057 A1 A' (1) + 38 109 -0.4907705319 -13.3545451049 E A'' (2) + 39 27 -0.4907705319 -13.3545451049 E A' (1) + 40 110 -0.3328512725 -9.0573435925 E A'' (2) + 41 28 -0.3328512725 -9.0573435925 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242140010 0.6588964636 A1 A' (1) + 43 30 0.0879940696 2.3944403642 A1 A' (1) + 44 31 0.1085413654 2.9535607089 E A' (1) + 45 111 0.1085413654 2.9535607089 E A'' (2) + 46 32 0.1143494239 3.1116060164 E A' (1) + 47 112 0.1143494239 3.1116060165 E A'' (2) + 48 33 0.1323916025 3.6025586558 A1 A' (1) + 49 113 0.1376675853 3.7461254451 A2 A'' (2) + 50 114 0.1542525407 4.1974250252 E A'' (2) + 51 34 0.1542525407 4.1974250252 E A' (1) + 52 35 0.1930078456 5.2520104867 E A' (1) + 53 115 0.1930078456 5.2520104867 E A'' (2) + 54 36 0.2548844308 6.9357579680 A1 A' (1) + 55 37 0.3018147849 8.2127978286 A1 A' (1) + 56 38 0.3648987776 9.9294005381 E A' (1) + 57 116 0.3648987776 9.9294005382 E A'' (2) + 58 39 0.3913579548 10.6493913541 E A' (1) + 59 117 0.3913579548 10.6493913543 E A'' (2) + 60 40 0.3951394163 10.7522901533 A1 A' (1) + 61 41 0.5186373706 14.1128403383 A1 A' (1) + 62 42 0.5368956152 14.6096724301 A1 A' (1) + 63 43 0.5380638174 14.6414608284 E A' (1) + 64 118 0.5380638174 14.6414608291 E A'' (2) + 65 119 0.6500179222 17.6878868968 E A'' (2) + 66 44 0.6500179222 17.6878868970 E A' (1) + 67 45 0.6746957758 18.3594054342 A1 A' (1) + 68 120 0.7210045640 19.6195316238 E A'' (2) + 69 46 0.7210045640 19.6195316238 E A' (1) + 70 121 0.7719256629 21.0051651695 A2 A'' (2) + 71 47 0.7802972608 21.2329679303 A1 A' (1) + 72 122 0.7959681155 21.6593935654 E A'' (2) + 73 48 0.7959681155 21.6593935654 E A' (1) + 74 49 0.8287016346 22.5501179023 A1 A' (1) + 75 50 0.8688301991 23.6420716575 E A' (1) + 76 123 0.8688301991 23.6420716575 E A'' (2) + 77 51 0.9102701126 24.7697090326 A1 A' (1) + 78 52 0.9234544128 25.1284720793 E A' (1) + 79 124 0.9234544128 25.1284720795 E A'' (2) + 80 53 0.9917017875 26.9855775576 A1 A' (1) + 81 54 1.0194720458 27.7412447038 E A' (1) + 82 125 1.0194720458 27.7412447039 E A'' (2) + 83 55 1.0199677073 27.7547323381 A1 A' (1) + 84 56 1.1773798835 32.0381354165 A1 A' (1) + 85 57 1.2289106908 33.4403599706 E A' (1) + 86 126 1.2289106908 33.4403599708 E A'' (2) + 87 127 1.2448679548 33.8745792016 E A'' (2) + 88 58 1.2448679548 33.8745792017 E A' (1) + 89 59 1.2814976708 34.8713244473 E A' (1) + 90 128 1.2814976708 34.8713244474 E A'' (2) + 91 129 1.2881536680 35.0524433388 A2 A'' (2) + 92 60 1.2901745557 35.1074344889 A1 A' (1) + 93 61 1.2974257258 35.3047488588 E A' (1) + 94 130 1.2974257258 35.3047488590 E A'' (2) + 95 131 1.3182917051 35.8725410194 A2 A'' (2) + 96 62 1.3281974929 36.1420912101 A1 A' (1) + 97 132 1.3538569239 36.8403198246 E A'' (2) + 98 63 1.3538569239 36.8403198247 E A' (1) + 99 133 1.4076182130 38.3032388742 E A'' (2) + 100 64 1.4076182130 38.3032388742 E A' (1) + 101 65 1.4345887288 39.0371439220 E A' (1) + 102 134 1.4345887289 39.0371439221 E A'' (2) + 103 135 1.4458684118 39.3440797001 A2 A'' (2) + 104 66 1.4810967185 40.3026906587 E A' (1) + 105 136 1.4810967185 40.3026906590 E A'' (2) + 106 67 1.5455806112 42.0573865858 A1 A' (1) + 107 68 1.5648203642 42.5809268813 E A' (1) + 108 137 1.5648203642 42.5809268817 E A'' (2) + 109 69 1.5749610189 42.8568681264 A1 A' (1) + 110 138 1.6898155863 45.9822197935 E A'' (2) + 111 70 1.6898155863 45.9822197936 E A' (1) + 112 71 1.7085029021 46.4907275079 A1 A' (1) + 113 139 1.7866850720 48.6181725089 E A'' (2) + 114 72 1.7866850720 48.6181725091 E A' (1) + 115 73 1.8070975675 49.1736247493 A1 A' (1) + 116 74 2.1029133671 57.2231818891 A1 A' (1) + 117 140 2.1070615698 57.3360602235 E A'' (2) + 118 75 2.1070615698 57.3360602236 E A' (1) + 119 76 2.1229064893 57.7672224037 A1 A' (1) + 120 77 2.1865468125 59.4989636383 E A' (1) + 121 141 2.1865468125 59.4989636383 E A'' (2) + 122 78 2.3137022588 62.9590392388 A1 A' (1) + 123 142 2.3977508657 65.2461181050 E A'' (2) + 124 79 2.3977508657 65.2461181051 E A' (1) + 125 80 2.8465384837 77.4582500417 A1 A' (1) + 126 143 2.9346616751 79.8562039916 A2 A'' (2) + 127 144 2.9358954428 79.8897765171 E A'' (2) + 128 81 2.9358954428 79.8897765171 E A' (1) + 129 82 2.9384971329 79.9605721025 E A' (1) + 130 145 2.9384971329 79.9605721025 E A'' (2) + 131 146 2.9392155185 79.9801203682 E A'' (2) + 132 83 2.9392155185 79.9801203682 E A' (1) + 133 84 2.9525780034 80.3437320683 A1 A' (1) + 134 85 3.0599838379 83.2663934122 A1 A' (1) + 135 86 3.0640292474 83.3764746005 E A' (1) + 136 147 3.0640292474 83.3764746005 E A'' (2) + 137 148 3.2318488619 87.9430784711 A2 A'' (2) + 138 87 3.2951366077 89.6652255887 E A' (1) + 139 149 3.2951366077 89.6652255887 E A'' (2) + 140 88 3.4800603383 94.6972561201 E A' (1) + 141 150 3.4800603383 94.6972561202 E A'' (2) + 142 89 3.4843045517 94.8127470377 A1 A' (1) + 143 90 3.5600849083 96.8748353756 E A' (1) + 144 151 3.5600849083 96.8748353756 E A'' (2) + 145 152 3.7350156795 101.6349436589 E A'' (2) + 146 91 3.7350156795 101.6349436589 E A' (1) + 147 92 3.8270904489 104.1404255121 A1 A' (1) + 148 153 3.8456255320 104.6447907637 E A'' (2) + 149 93 3.8456255320 104.6447907637 E A' (1) + 150 94 3.8470082447 104.6824162887 A1 A' (1) + 151 154 3.9331345469 107.0260321198 A2 A'' (2) + 152 155 4.1592100148 113.1778583526 E A'' (2) + 153 95 4.1592100148 113.1778583527 E A' (1) + 154 96 4.2898007502 116.7314129223 A1 A' (1) + 155 97 4.4941516553 122.2920837504 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 115.57/ 11.04 seconds. +--executable xvscf finished with status 0 in 11.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919792 AO integrals were read. + 7477361 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647288 AO integrals were read. + 5301296 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782829 AO integrals were read. + 10289486 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5060414 1 70 2.1029134 1 + 2 -1.5034945 1 71 2.1070616 1 + 3 -1.5034910 1 72 2.1229065 1 + 4 -0.8384405 1 73 2.1865468 1 + 5 -0.8064294 1 74 2.3137023 1 + 6 -0.8028635 1 75 2.3977509 1 + 7 -0.7028995 1 76 2.8465385 1 + 8 -0.6548976 1 77 2.9358954 1 + 9 -0.6411099 1 78 2.9384971 1 + 10 -0.6359564 1 79 2.9392155 1 + 11 -0.6298239 1 80 2.9525780 1 + 12 -0.6159484 1 81 3.0599838 1 + 13 -0.5996310 1 82 3.0640292 1 + 14 -0.4907705 1 83 3.2951366 1 + 15 -0.3328513 1 84 3.4800603 1 + 16 -1.5034945 2 85 3.4843046 1 + 17 -0.8064294 2 86 3.5600849 1 + 18 -0.6548976 2 87 3.7350157 1 + 19 -0.6411099 2 88 3.8270904 1 + 20 -0.6316327 2 89 3.8456255 1 + 21 -0.6298239 2 90 3.8470082 1 + 22 -0.6159484 2 91 4.1592100 1 + 23 -0.4907705 2 92 4.2898008 1 + 24 -0.3328513 2 93 4.4941517 1 + 25 0.0242140 1 94 0.1085414 2 + 26 0.0879941 1 95 0.1143494 2 + 27 0.1085414 1 96 0.1376676 2 + 28 0.1143494 1 97 0.1542525 2 + 29 0.1323916 1 98 0.1930078 2 + 30 0.1542525 1 99 0.3648988 2 + 31 0.1930078 1 100 0.3913580 2 + 32 0.2548844 1 101 0.5380638 2 + 33 0.3018148 1 102 0.6500179 2 + 34 0.3648988 1 103 0.7210046 2 + 35 0.3913580 1 104 0.7719257 2 + 36 0.3951394 1 105 0.7959681 2 + 37 0.5186374 1 106 0.8688302 2 + 38 0.5368956 1 107 0.9234544 2 + 39 0.5380638 1 108 1.0194720 2 + 40 0.6500179 1 109 1.2289107 2 + 41 0.6746958 1 110 1.2448680 2 + 42 0.7210046 1 111 1.2814977 2 + 43 0.7802973 1 112 1.2881537 2 + 44 0.7959681 1 113 1.2974257 2 + 45 0.8287016 1 114 1.3182917 2 + 46 0.8688302 1 115 1.3538569 2 + 47 0.9102701 1 116 1.4076182 2 + 48 0.9234544 1 117 1.4345887 2 + 49 0.9917018 1 118 1.4458684 2 + 50 1.0194720 1 119 1.4810967 2 + 51 1.0199677 1 120 1.5648204 2 + 52 1.1773799 1 121 1.6898156 2 + 53 1.2289107 1 122 1.7866851 2 + 54 1.2448680 1 123 2.1070616 2 + 55 1.2814977 1 124 2.1865468 2 + 56 1.2901746 1 125 2.3977509 2 + 57 1.2974257 1 126 2.9346617 2 + 58 1.3281975 1 127 2.9358954 2 + 59 1.3538569 1 128 2.9384971 2 + 60 1.4076182 1 129 2.9392155 2 + 61 1.4345887 1 130 3.0640292 2 + 62 1.4810967 1 131 3.2318489 2 + 63 1.5455806 1 132 3.2951366 2 + 64 1.5648204 1 133 3.4800603 2 + 65 1.5749610 1 134 3.5600849 2 + 66 1.6898156 1 135 3.7350157 2 + 67 1.7085029 1 136 3.8456255 2 + 68 1.7866851 1 137 3.9331345 2 + 69 1.8070976 1 138 4.1592100 2 +------------------------------------------------------------------------ + -1.5060414245209299 -1.5034944594866777 -1.5034910459372333 -0.83844047666848098 -0.80642938759649541 -0.80286352687148455 -0.70289953182905462 -0.65489761138256186 -0.64110993048773901 -0.63595639143828842 -0.62982391604528964 -0.61594844363904278 -0.59963099140843168 -0.49077053189679581 -0.33285127254721053 -1.5034944594866197 -0.80642938759651694 -0.65489761138246561 -0.64110993048793186 -0.63163268104297488 -0.62982391604533050 -0.61594844363895462 -0.49077053189699538 -0.33285127254761859 2.4214000954678724E-002 8.7994069577657846E-002 0.10854136540950074 0.11434942394158008 0.13239160254346521 0.15425254069140312 0.19300784563046189 0.25488443075462158 0.30181478493154251 0.36489877755038980 0.39135795477921526 0.39513941629598576 0.51863737064939786 0.53689561516747319 0.53806381737868747 0.65001792216878851 0.67469577581954643 0.72100456398722379 0.78029726082758488 0.79596811551178204 0.82870163456258639 0.86883019910940140 0.91027011264147073 0.92345441280603047 0.99170178748233184 1.0194720457966433 1.0199677072670337 1.1773798834699254 1.2289106907604714 1.2448679548447266 1.2814976708363899 1.2901745557300368 1.2974257258392419 1.3281974928963927 1.3538569238878617 1.4076182129802379 1.4345887288494568 1.4810967184667596 1.5455806111588541 1.5648203641616953 1.5749610189391579 1.6898155862806969 1.7085029020587861 1.7866850719929561 1.8070975674579794 2.1029133670973978 2.1070615698123030 2.1229064893372818 2.1865468125493792 2.3137022588406158 2.3977508657304578 2.8465384836573260 2.9358954428289583 2.9384971328767566 2.9392155184644588 2.9525780033754976 3.0599838379473305 3.0640292474238988 3.2951366077427191 3.4800603382812976 3.4843045516651459 3.5600849082746877 3.7350156794651768 3.8270904489210595 3.8456255319857844 3.8470082446710268 4.1592100147582434 4.2898007501627715 4.4941516553108070 0.10854136541046130 0.11434942394263668 0.13766758529148965 0.15425254069101979 0.19300784563077061 0.36489877755354994 0.39135795478626495 0.53806381740440590 0.65001792215965892 0.72100456398677504 0.77192566290097264 0.79596811551175828 0.86883019911098236 0.92345441281371721 1.0194720458004036 1.2289106907669880 1.2448679548432713 1.2814976708372803 1.2881536680283081 1.2974257258446984 1.3182917050574370 1.3538569238858758 1.4076182129799570 1.4345887288502550 1.4458684118243792 1.4810967184796564 1.5648203641743934 1.6898155862777877 1.7866850719883556 2.1070615698113140 2.1865468125497336 2.3977508657276303 2.9346616751414496 2.9358954428289552 2.9384971328768157 2.9392155184643660 3.0640292474258710 3.2318488618664496 3.2951366077427764 3.4800603382840238 3.5600849082749892 3.7350156794651181 3.8456255319857275 3.9331345469106931 4.1592100147552564 + @CHECKOUT-I, Total execution time (CPU/WALL): 151.10/ 21.58 seconds. +--executable xvtran finished with status 0 in 21.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774735 + PPPH 8991706 + PPHH 1877878 + PHPH 988401 + PHHH 412549 + HHHH 22874 + + TOTAL 23068143 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225053234341 a.u. + E2(AA) = -0.273597790736 a.u. + E2(AB) = -1.215238871070 a.u. + E2(TOT) = -1.762434452542 a.u. + Total MP2 energy = -1714.987487686883 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07797 [ 24 24 97 97]-0.07797 [ 24 15 97 30]-0.05471 +[ 15 24 30 97]-0.05471 [ 23 15 94 30] 0.04231 [ 15 23 30 94] 0.04231 +[ 24 14 97 27] 0.04231 [ 14 24 27 97] 0.04231 [ 24 24 97 95]-0.04215 +[ 24 24 95 97]-0.04215 [ 15 15 30 28]-0.04215 [ 15 15 28 30]-0.04215 +[ 24 23 97 94] 0.03910 [ 23 24 94 97] 0.03910 [ 15 14 30 27] 0.03910 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865868406. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.05/ 3.10 seconds. +--executable xintprc finished with status 0 in 3.14 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762434452542 a.u. + The total correlation energy is -1.417226149371 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98239964E-01. + Largest element of DIIS residual : 0.98239964E-01. + The total correlation energy is -1.726367970416 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85631273E-01. + Largest element of DIIS residual : 0.20235495E-01. + The total correlation energy is -1.600169634895 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36822017E-01. + Largest element of DIIS residual : 0.17650314E-01. + The total correlation energy is -1.604473136514 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10811657E-01. + Largest element of DIIS residual : 0.75156834E-02. + The total correlation energy is -1.623691189387 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38520238E-02. + Largest element of DIIS residual : 0.35725374E-02. + The total correlation energy is -1.624838835977 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36423737E-02. + Largest element of DIIS residual : 0.25799885E-02. + The total correlation energy is -1.625836783258 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13182782E-02. + Largest element of DIIS residual : 0.86062975E-03. + The total correlation energy is -1.627709581956 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79883164E-03. + Largest element of DIIS residual : -0.39891466E-03. + The total correlation energy is -1.627204451960 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27811553E-03. + Largest element of DIIS residual : -0.17328268E-03. + The total correlation energy is -1.627128709033 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18442031E-03. + Largest element of DIIS residual : 0.11305067E-03. + The total correlation energy is -1.627302982063 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81203260E-04. + Largest element of DIIS residual : 0.77012859E-04. + The total correlation energy is -1.627198061435 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51724307E-04. + Largest element of DIIS residual : 0.32782408E-04. + The total correlation energy is -1.627245458029 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27671516E-04. + Largest element of DIIS residual : -0.21739303E-04. + The total correlation energy is -1.627261521497 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12563595E-04. + Largest element of DIIS residual : 0.11863148E-04. + The total correlation energy is -1.627248791499 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13437923E-04. + Largest element of DIIS residual : -0.72407839E-05. + The total correlation energy is -1.627249534071 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79382979E-05. + Largest element of DIIS residual : 0.45013975E-05. + The total correlation energy is -1.627255045031 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44410639E-05. + Largest element of DIIS residual : 0.35776335E-05. + The total correlation energy is -1.627248579620 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22715260E-05. + Largest element of DIIS residual : -0.19852698E-05. + The total correlation energy is -1.627251324413 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19903787E-05. + Largest element of DIIS residual : -0.17467416E-05. + The total correlation energy is -1.627250649886 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94815122E-06. + Largest element of DIIS residual : -0.91161765E-06. + The total correlation energy is -1.627249828631 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95175006E-06. + Largest element of DIIS residual : -0.59593330E-06. + The total correlation energy is -1.627249593033 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37267741E-06. + Largest element of DIIS residual : -0.32309361E-06. + The total correlation energy is -1.627249786515 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21769762E-06. + Largest element of DIIS residual : -0.14167585E-06. + The total correlation energy is -1.627249348500 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92378989E-07. + Largest element of DIIS residual : 0.15224809E-06. + The total correlation energy is -1.627249545030 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17204363E-06. + Largest element of DIIS residual : -0.76195946E-07. + The total correlation energy is -1.627249441216 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51578380E-07. + Largest element of DIIS residual : 0.64210284E-07. + The total correlation energy is -1.627249408258 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67847282E-07. + Largest element of DIIS residual : -0.34794030E-07. + The total correlation energy is -1.627249416641 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29520911E-07. + Largest element of DIIS residual : 0.29564242E-07. + The total correlation energy is -1.627249441634 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19817273E-07. + Largest element of DIIS residual : 0.17152114E-07. + The total correlation energy is -1.627249423106 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16494389E-07. + Largest element of DIIS residual : 0.18244760E-07. + The total correlation energy is -1.627249442917 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.78808279E-08. + Largest element of DIIS residual : 0.71637770E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627249438565 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11076 [ 14 27 ] 0.11076 [ 13 33 ] 0.08136 +[ 13 25 ] 0.07031 [ 14 28 ]-0.06760 [ 23 95 ]-0.06760 +[ 13 32 ]-0.06687 [ 10 32 ] 0.05087 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04766 [ 8 27 ]-0.04766 [ 13 36 ] 0.04579 +[ 8 28 ] 0.04570 [ 18 95 ] 0.04570 [ 10 33 ]-0.04388 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3073989841. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05830 [ 24 24 97 97]-0.05830 [ 23 23 94 94]-0.03332 +[ 14 14 27 27]-0.03332 [ 24 24 97 95]-0.02975 [ 24 24 95 97]-0.02975 +[ 15 15 30 28]-0.02975 [ 15 15 28 30]-0.02975 [ 23 15 94 30] 0.02886 +[ 15 23 30 94] 0.02886 [ 24 14 97 27] 0.02886 [ 14 24 27 97] 0.02886 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02840 [ 15 24 30 97]-0.02840 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805805935. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762434452542 -1714.987487686883 DIIS + 1 -1.417226149371 -1714.642279383711 DIIS + 2 -1.726367970416 -1714.951421204757 DIIS + 3 -1.600169634895 -1714.825222869236 DIIS + 4 -1.604473136514 -1714.829526370854 DIIS + 5 -1.623691189387 -1714.848744423728 DIIS + 6 -1.624838835977 -1714.849892070317 DIIS + 7 -1.625836783258 -1714.850890017598 DIIS + 8 -1.627709581956 -1714.852762816297 DIIS + 9 -1.627204451960 -1714.852257686300 DIIS + 10 -1.627128709033 -1714.852181943373 DIIS + 11 -1.627302982063 -1714.852356216403 DIIS + 12 -1.627198061435 -1714.852251295775 DIIS + 13 -1.627245458029 -1714.852298692370 DIIS + 14 -1.627261521497 -1714.852314755838 DIIS + 15 -1.627248791499 -1714.852302025839 DIIS + 16 -1.627249534071 -1714.852302768411 DIIS + 17 -1.627255045031 -1714.852308279372 DIIS + 18 -1.627248579620 -1714.852301813960 DIIS + 19 -1.627251324413 -1714.852304558754 DIIS + 20 -1.627250649886 -1714.852303884226 DIIS + 21 -1.627249828631 -1714.852303062971 DIIS + 22 -1.627249593033 -1714.852302827374 DIIS + 23 -1.627249786515 -1714.852303020856 DIIS + 24 -1.627249348500 -1714.852302582841 DIIS + 25 -1.627249545030 -1714.852302779371 DIIS + 26 -1.627249441216 -1714.852302675556 DIIS + 27 -1.627249408258 -1714.852302642598 DIIS + 28 -1.627249416641 -1714.852302650981 DIIS + 29 -1.627249441634 -1714.852302675974 DIIS + 30 -1.627249423106 -1714.852302657447 DIIS + 31 -1.627249438565 -1714.852302672906 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852302672906 + E(CCSD + T(CCSD)) = -1714.982815042480 + E(CCSD(T)) = -1714.949093715383 + @CHECKOUT-I, Total execution time (CPU/WALL): 31252.40/ 1003.16 seconds. +--executable xvcc finished with status 0 in 1003.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.62733556E-01. + Largest element of DIIS residual : -0.62733556E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.57701653E-01. + Largest element of DIIS residual : -0.73845975E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71334064E-02. + Largest element of DIIS residual : 0.24023039E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17206784E-02. + Largest element of DIIS residual : -0.18024152E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71046106E-03. + Largest element of DIIS residual : 0.58553978E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47071524E-03. + Largest element of DIIS residual : -0.43630999E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20155554E-03. + Largest element of DIIS residual : -0.15489835E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89674679E-04. + Largest element of DIIS residual : 0.80361808E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51491398E-04. + Largest element of DIIS residual : -0.49896873E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27031228E-04. + Largest element of DIIS residual : 0.26806232E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19181607E-04. + Largest element of DIIS residual : -0.14689386E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76031510E-05. + Largest element of DIIS residual : -0.43400941E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59341888E-05. + Largest element of DIIS residual : -0.44998774E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30035071E-05. + Largest element of DIIS residual : -0.37355707E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18298014E-05. + Largest element of DIIS residual : -0.14263956E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13990766E-05. + Largest element of DIIS residual : -0.94911073E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54245504E-06. + Largest element of DIIS residual : -0.37493153E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33693326E-06. + Largest element of DIIS residual : -0.30384822E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20789647E-06. + Largest element of DIIS residual : -0.15047232E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18917952E-06. + Largest element of DIIS residual : 0.15089672E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.52735052E-07. + Largest element of DIIS residual : -0.46631432E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31881918E-07. + Largest element of DIIS residual : 0.17424677E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16710929E-07. + Largest element of DIIS residual : -0.14614061E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.87981996E-08. + Largest element of DIIS residual : -0.86282869E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 2035.91/ 71.35 seconds. +--executable xlambda finished with status 0 in 71.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225053234340521 0.0000000000D+00 + + + calling reload -8965585515422 -8965585515577 -8965585484933 -8965585460908 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000284 + E(SCF)= -1713.225053234340521 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597740997 -7111.9610183654 A1 A' (1) + 2 2 -31.9276705870 -868.7960854110 A1 A' (1) + 3 3 -27.4138561938 -745.9689513607 A1 A' (1) + 4 98 -27.4039198091 -745.6985685895 E A'' (2) + 5 4 -27.4039198091 -745.6985685895 E A' (1) + 6 5 -20.6690473560 -562.4333721157 A1 A' (1) + 7 6 -20.6659732732 -562.3497220710 A' (1) + 8 99 -20.6659732732 -562.3497220709 A'' (2) + 9 7 -20.6659728885 -562.3497116019 A' (1) + 10 8 -11.3955574277 -310.0888822211 A1 A' (1) + 11 9 -11.3953010477 -310.0819057687 A' (1) + 12 100 -11.3953010477 -310.0819057687 A'' (2) + 13 10 -11.3953007669 -310.0818981252 A' (1) + 14 11 -4.1165469540 -112.0169374486 A1 A' (1) + 15 12 -2.7058999212 -73.6312801980 A1 A' (1) + 16 101 -2.6939973064 -73.3073935818 E A'' (2) + 17 13 -2.6939973064 -73.3073935818 E A' (1) + 18 14 -1.5060414245 -40.9814706189 A1 A' (1) + 19 15 -1.5034944595 -40.9121641769 A' (1) + 20 102 -1.5034944595 -40.9121641769 A'' (2) + 21 16 -1.5034910459 -40.9120712895 A' (1) + 22 17 -0.8384404767 -22.8151252687 A1 A' (1) + 23 103 -0.8064293876 -21.9440592509 E A'' (2) + 24 18 -0.8064293876 -21.9440592509 E A' (1) + 25 19 -0.8028635269 -21.8470272476 A1 A' (1) + 26 20 -0.7028995318 -19.1268686523 A1 A' (1) + 27 21 -0.6548976114 -17.8206699911 E A' (1) + 28 104 -0.6548976114 -17.8206699911 E A'' (2) + 29 105 -0.6411099305 -17.4454881201 E A'' (2) + 30 22 -0.6411099305 -17.4454881200 E A' (1) + 31 23 -0.6359563914 -17.3052531931 A1 A' (1) + 32 106 -0.6316326810 -17.1875990518 A2 A'' (2) + 33 107 -0.6298239160 -17.1383800540 E A'' (2) + 34 24 -0.6298239160 -17.1383800540 E A' (1) + 35 25 -0.6159484436 -16.7608092545 E A' (1) + 36 108 -0.6159484436 -16.7608092545 E A'' (2) + 37 26 -0.5996309914 -16.3167888057 A1 A' (1) + 38 109 -0.4907705319 -13.3545451049 E A'' (2) + 39 27 -0.4907705319 -13.3545451049 E A' (1) + 40 110 -0.3328512725 -9.0573435925 E A'' (2) + 41 28 -0.3328512725 -9.0573435925 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242140010 0.6588964636 A1 A' (1) + 43 30 0.0879940696 2.3944403642 A1 A' (1) + 44 31 0.1085413654 2.9535607089 E A' (1) + 45 111 0.1085413654 2.9535607089 E A'' (2) + 46 32 0.1143494239 3.1116060164 E A' (1) + 47 112 0.1143494239 3.1116060165 E A'' (2) + 48 33 0.1323916025 3.6025586558 A1 A' (1) + 49 113 0.1376675853 3.7461254451 A2 A'' (2) + 50 114 0.1542525407 4.1974250252 E A'' (2) + 51 34 0.1542525407 4.1974250252 E A' (1) + 52 35 0.1930078456 5.2520104867 E A' (1) + 53 115 0.1930078456 5.2520104867 E A'' (2) + 54 36 0.2548844308 6.9357579680 A1 A' (1) + 55 37 0.3018147849 8.2127978286 A1 A' (1) + 56 38 0.3648987776 9.9294005381 E A' (1) + 57 116 0.3648987776 9.9294005382 E A'' (2) + 58 39 0.3913579548 10.6493913541 E A' (1) + 59 117 0.3913579548 10.6493913543 E A'' (2) + 60 40 0.3951394163 10.7522901533 A1 A' (1) + 61 41 0.5186373706 14.1128403383 A1 A' (1) + 62 42 0.5368956152 14.6096724301 A1 A' (1) + 63 43 0.5380638174 14.6414608284 E A' (1) + 64 118 0.5380638174 14.6414608291 E A'' (2) + 65 119 0.6500179222 17.6878868968 E A'' (2) + 66 44 0.6500179222 17.6878868970 E A' (1) + 67 45 0.6746957758 18.3594054342 A1 A' (1) + 68 120 0.7210045640 19.6195316238 E A'' (2) + 69 46 0.7210045640 19.6195316238 E A' (1) + 70 121 0.7719256629 21.0051651695 A2 A'' (2) + 71 47 0.7802972608 21.2329679303 A1 A' (1) + 72 122 0.7959681155 21.6593935654 E A'' (2) + 73 48 0.7959681155 21.6593935654 E A' (1) + 74 49 0.8287016346 22.5501179023 A1 A' (1) + 75 50 0.8688301991 23.6420716575 E A' (1) + 76 123 0.8688301991 23.6420716575 E A'' (2) + 77 51 0.9102701126 24.7697090326 A1 A' (1) + 78 52 0.9234544128 25.1284720793 E A' (1) + 79 124 0.9234544128 25.1284720795 E A'' (2) + 80 53 0.9917017875 26.9855775576 A1 A' (1) + 81 54 1.0194720458 27.7412447038 E A' (1) + 82 125 1.0194720458 27.7412447039 E A'' (2) + 83 55 1.0199677073 27.7547323381 A1 A' (1) + 84 56 1.1773798835 32.0381354165 A1 A' (1) + 85 57 1.2289106908 33.4403599706 E A' (1) + 86 126 1.2289106908 33.4403599708 E A'' (2) + 87 127 1.2448679548 33.8745792016 E A'' (2) + 88 58 1.2448679548 33.8745792017 E A' (1) + 89 59 1.2814976708 34.8713244473 E A' (1) + 90 128 1.2814976708 34.8713244474 E A'' (2) + 91 129 1.2881536680 35.0524433388 A2 A'' (2) + 92 60 1.2901745557 35.1074344889 A1 A' (1) + 93 61 1.2974257258 35.3047488588 E A' (1) + 94 130 1.2974257258 35.3047488590 E A'' (2) + 95 131 1.3182917051 35.8725410194 A2 A'' (2) + 96 62 1.3281974929 36.1420912101 A1 A' (1) + 97 132 1.3538569239 36.8403198246 E A'' (2) + 98 63 1.3538569239 36.8403198247 E A' (1) + 99 133 1.4076182130 38.3032388742 E A'' (2) + 100 64 1.4076182130 38.3032388742 E A' (1) + 101 65 1.4345887288 39.0371439220 E A' (1) + 102 134 1.4345887289 39.0371439221 E A'' (2) + 103 135 1.4458684118 39.3440797001 A2 A'' (2) + 104 66 1.4810967185 40.3026906587 E A' (1) + 105 136 1.4810967185 40.3026906590 E A'' (2) + 106 67 1.5455806112 42.0573865858 A1 A' (1) + 107 68 1.5648203642 42.5809268813 E A' (1) + 108 137 1.5648203642 42.5809268817 E A'' (2) + 109 69 1.5749610189 42.8568681264 A1 A' (1) + 110 138 1.6898155863 45.9822197935 E A'' (2) + 111 70 1.6898155863 45.9822197936 E A' (1) + 112 71 1.7085029021 46.4907275079 A1 A' (1) + 113 139 1.7866850720 48.6181725089 E A'' (2) + 114 72 1.7866850720 48.6181725091 E A' (1) + 115 73 1.8070975675 49.1736247493 A1 A' (1) + 116 74 2.1029133671 57.2231818891 A1 A' (1) + 117 140 2.1070615698 57.3360602235 E A'' (2) + 118 75 2.1070615698 57.3360602236 E A' (1) + 119 76 2.1229064893 57.7672224037 A1 A' (1) + 120 77 2.1865468125 59.4989636383 E A' (1) + 121 141 2.1865468125 59.4989636383 E A'' (2) + 122 78 2.3137022588 62.9590392388 A1 A' (1) + 123 142 2.3977508657 65.2461181050 E A'' (2) + 124 79 2.3977508657 65.2461181051 E A' (1) + 125 80 2.8465384837 77.4582500417 A1 A' (1) + 126 143 2.9346616751 79.8562039916 A2 A'' (2) + 127 144 2.9358954428 79.8897765171 E A'' (2) + 128 81 2.9358954428 79.8897765171 E A' (1) + 129 82 2.9384971329 79.9605721025 E A' (1) + 130 145 2.9384971329 79.9605721025 E A'' (2) + 131 146 2.9392155185 79.9801203682 E A'' (2) + 132 83 2.9392155185 79.9801203682 E A' (1) + 133 84 2.9525780034 80.3437320683 A1 A' (1) + 134 85 3.0599838379 83.2663934122 A1 A' (1) + 135 86 3.0640292474 83.3764746005 E A' (1) + 136 147 3.0640292474 83.3764746005 E A'' (2) + 137 148 3.2318488619 87.9430784711 A2 A'' (2) + 138 87 3.2951366077 89.6652255887 E A' (1) + 139 149 3.2951366077 89.6652255887 E A'' (2) + 140 88 3.4800603383 94.6972561201 E A' (1) + 141 150 3.4800603383 94.6972561202 E A'' (2) + 142 89 3.4843045517 94.8127470377 A1 A' (1) + 143 90 3.5600849083 96.8748353756 E A' (1) + 144 151 3.5600849083 96.8748353756 E A'' (2) + 145 152 3.7350156795 101.6349436589 E A'' (2) + 146 91 3.7350156795 101.6349436589 E A' (1) + 147 92 3.8270904489 104.1404255121 A1 A' (1) + 148 153 3.8456255320 104.6447907637 E A'' (2) + 149 93 3.8456255320 104.6447907637 E A' (1) + 150 94 3.8470082447 104.6824162887 A1 A' (1) + 151 154 3.9331345469 107.0260321198 A2 A'' (2) + 152 155 4.1592100148 113.1778583526 E A'' (2) + 153 95 4.1592100148 113.1778583527 E A' (1) + 154 96 4.2898007502 116.7314129223 A1 A' (1) + 155 97 4.4941516553 122.2920837504 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.76/ 0.70 seconds. +--executable xvscf finished with status 0 in 0.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919792 AO integrals were read. + 12751713 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647288 AO integrals were read. + 8129760 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782829 AO integrals were read. + 15822258 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597741 1 79 1.4810967 1 + 2 -31.9276706 1 80 1.5455806 1 + 3 -27.4138562 1 81 1.5648204 1 + 4 -27.4039198 1 82 1.5749610 1 + 5 -20.6690474 1 83 1.6898156 1 + 6 -20.6659733 1 84 1.7085029 1 + 7 -20.6659729 1 85 1.7866851 1 + 8 -11.3955574 1 86 1.8070976 1 + 9 -11.3953010 1 87 2.1029134 1 + 10 -11.3953008 1 88 2.1070616 1 + 11 -4.1165470 1 89 2.1229065 1 + 12 -2.7058999 1 90 2.1865468 1 + 13 -2.6939973 1 91 2.3137023 1 + 14 -1.5060414 1 92 2.3977509 1 + 15 -1.5034945 1 93 2.8465385 1 + 16 -1.5034910 1 94 2.9358954 1 + 17 -0.8384405 1 95 2.9384971 1 + 18 -0.8064294 1 96 2.9392155 1 + 19 -0.8028635 1 97 2.9525780 1 + 20 -0.7028995 1 98 3.0599838 1 + 21 -0.6548976 1 99 3.0640292 1 + 22 -0.6411099 1 100 3.2951366 1 + 23 -0.6359564 1 101 3.4800603 1 + 24 -0.6298239 1 102 3.4843046 1 + 25 -0.6159484 1 103 3.5600849 1 + 26 -0.5996310 1 104 3.7350157 1 + 27 -0.4907705 1 105 3.8270904 1 + 28 -0.3328513 1 106 3.8456255 1 + 29 -27.4039198 2 107 3.8470082 1 + 30 -20.6659733 2 108 4.1592100 1 + 31 -11.3953010 2 109 4.2898008 1 + 32 -2.6939973 2 110 4.4941517 1 + 33 -1.5034945 2 111 0.1085414 2 + 34 -0.8064294 2 112 0.1143494 2 + 35 -0.6548976 2 113 0.1376676 2 + 36 -0.6411099 2 114 0.1542525 2 + 37 -0.6316327 2 115 0.1930078 2 + 38 -0.6298239 2 116 0.3648988 2 + 39 -0.6159484 2 117 0.3913580 2 + 40 -0.4907705 2 118 0.5380638 2 + 41 -0.3328513 2 119 0.6500179 2 + 42 0.0242140 1 120 0.7210046 2 + 43 0.0879941 1 121 0.7719257 2 + 44 0.1085414 1 122 0.7959681 2 + 45 0.1143494 1 123 0.8688302 2 + 46 0.1323916 1 124 0.9234544 2 + 47 0.1542525 1 125 1.0194720 2 + 48 0.1930078 1 126 1.2289107 2 + 49 0.2548844 1 127 1.2448680 2 + 50 0.3018148 1 128 1.2814977 2 + 51 0.3648988 1 129 1.2881537 2 + 52 0.3913580 1 130 1.2974257 2 + 53 0.3951394 1 131 1.3182917 2 + 54 0.5186374 1 132 1.3538569 2 + 55 0.5368956 1 133 1.4076182 2 + 56 0.5380638 1 134 1.4345887 2 + 57 0.6500179 1 135 1.4458684 2 + 58 0.6746958 1 136 1.4810967 2 + 59 0.7210046 1 137 1.5648204 2 + 60 0.7802973 1 138 1.6898156 2 + 61 0.7959681 1 139 1.7866851 2 + 62 0.8287016 1 140 2.1070616 2 + 63 0.8688302 1 141 2.1865468 2 + 64 0.9102701 1 142 2.3977509 2 + 65 0.9234544 1 143 2.9346617 2 + 66 0.9917018 1 144 2.9358954 2 + 67 1.0194720 1 145 2.9384971 2 + 68 1.0199677 1 146 2.9392155 2 + 69 1.1773799 1 147 3.0640292 2 + 70 1.2289107 1 148 3.2318489 2 + 71 1.2448680 1 149 3.2951366 2 + 72 1.2814977 1 150 3.4800603 2 + 73 1.2901746 1 151 3.5600849 2 + 74 1.2974257 1 152 3.7350157 2 + 75 1.3281975 1 153 3.8456255 2 + 76 1.3538569 1 154 3.9331345 2 + 77 1.4076182 1 155 4.1592100 2 + 78 1.4345887 1 +------------------------------------------------------------------------ + -261.35977409974112 -31.927670586973065 -27.413856193753510 -27.403919809143829 -20.669047355955115 -20.665973273190978 -20.665972888459955 -11.395557427670219 -11.395301047748900 -11.395300766853925 -4.1165469539705644 -2.7058999212067079 -2.6939973063566267 -1.5060414245209299 -1.5034944594866777 -1.5034910459372333 -0.83844047666848098 -0.80642938759649541 -0.80286352687148455 -0.70289953182905462 -0.65489761138256186 -0.64110993048773901 -0.63595639143828842 -0.62982391604528964 -0.61594844363904278 -0.59963099140843168 -0.49077053189679581 -0.33285127254721053 -27.403919809143861 -20.665973273190751 -11.395301047748729 -2.6939973063566405 -1.5034944594866197 -0.80642938759651694 -0.65489761138246561 -0.64110993048793186 -0.63163268104297488 -0.62982391604533050 -0.61594844363895462 -0.49077053189699538 -0.33285127254761859 2.4214000954678724E-002 8.7994069577657846E-002 0.10854136540950074 0.11434942394158008 0.13239160254346521 0.15425254069140312 0.19300784563046189 0.25488443075462158 0.30181478493154251 0.36489877755038980 0.39135795477921526 0.39513941629598576 0.51863737064939786 0.53689561516747319 0.53806381737868747 0.65001792216878851 0.67469577581954643 0.72100456398722379 0.78029726082758488 0.79596811551178204 0.82870163456258639 0.86883019910940140 0.91027011264147073 0.92345441280603047 0.99170178748233184 1.0194720457966433 1.0199677072670337 1.1773798834699254 1.2289106907604714 1.2448679548447266 1.2814976708363899 1.2901745557300368 1.2974257258392419 1.3281974928963927 1.3538569238878617 1.4076182129802379 1.4345887288494568 1.4810967184667596 1.5455806111588541 1.5648203641616953 1.5749610189391579 1.6898155862806969 1.7085029020587861 1.7866850719929561 1.8070975674579794 2.1029133670973978 2.1070615698123030 2.1229064893372818 2.1865468125493792 2.3137022588406158 2.3977508657304578 2.8465384836573260 2.9358954428289583 2.9384971328767566 2.9392155184644588 2.9525780033754976 3.0599838379473305 3.0640292474238988 3.2951366077427191 3.4800603382812976 3.4843045516651459 3.5600849082746877 3.7350156794651768 3.8270904489210595 3.8456255319857844 3.8470082446710268 4.1592100147582434 4.2898007501627715 4.4941516553108070 0.10854136541046130 0.11434942394263668 0.13766758529148965 0.15425254069101979 0.19300784563077061 0.36489877755354994 0.39135795478626495 0.53806381740440590 0.65001792215965892 0.72100456398677504 0.77192566290097264 0.79596811551175828 0.86883019911098236 0.92345441281371721 1.0194720458004036 1.2289106907669880 1.2448679548432713 1.2814976708372803 1.2881536680283081 1.2974257258446984 1.3182917050574370 1.3538569238858758 1.4076182129799570 1.4345887288502550 1.4458684118243792 1.4810967184796564 1.5648203641743934 1.6898155862777877 1.7866850719883556 2.1070615698113140 2.1865468125497336 2.3977508657276303 2.9346616751414496 2.9358954428289552 2.9384971328768157 2.9392155184643660 3.0640292474258710 3.2318488618664496 3.2951366077427764 3.4800603382840238 3.5600849082749892 3.7350156794651181 3.8456255319857275 3.9331345469106931 4.1592100147552564 + @CHECKOUT-I, Total execution time (CPU/WALL): 203.41/ 26.29 seconds. +--executable xvtran finished with status 0 in 26.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774735 + PPPH 15378321 + PPHH 5491224 + PHPH 2842360 + PHHH 2028780 + HHHH 188311 + + TOTAL 36703731 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.84/ 4.20 seconds. +--executable xintprc finished with status 0 in 4.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.51/ 2.51 seconds. +--executable xfillfc finished with status 0 in 2.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94255 1.94255 1.94189 1.94189 1.93979 1.93858 + 1.93858 1.93431 1.93317 1.93317 1.91662 1.90714 1.90714 1.87573 + 1.87573 0.12283 0.12283 0.10253 0.10253 0.08689 0.07811 0.07019 + 0.06765 0.06765 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01702 0.01702 0.01235 0.01210 0.01210 0.01170 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00831 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 440.77/ 23.62 seconds. +--executable xdens finished with status 0 in 23.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.66/ 4.62 seconds. +--executable xanti finished with status 0 in 4.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 234.04/ 7.91 seconds. +--executable xbcktrn finished with status 0 in 7.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3708026059 + FE#1 y 0.0000000000 + C #2 x 1.3335203000 + C #2 y 0.0000000000 + C #3 x 0.0076809292 + C #3 y 1.4446298985 + C #3 z -2.5021723823 + C #4 x 0.0038404646 + C #4 y -1.4446298985 + O #5 x -1.6910968908 + O #5 y 0.0000000000 + O #6 x -0.0164982726 + O #6 y -1.7016959525 + O #6 z 2.9474238487 + O #7 x -0.0082491363 + O #7 y 1.7016959525 + + + FE#1 0.3708026059 0.0000000000 0.0000000000 + C #2 1.3335203000 0.0000000000 0.0000000000 + C #3 1 0.0038404646 0.7223149492 -1.2510861911 + C #3 2 0.0038404646 0.7223149492 1.2510861911 + C #4 0.0038404646 -1.4446298985 0.0000000000 + O #5 -1.6910968908 0.0000000000 0.0000000000 + O #6 1 -0.0082491363 -0.8508479762 1.4737119243 + O #6 2 -0.0082491363 -0.8508479762 -1.4737119243 + O #7 -0.0082491363 1.7016959525 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.0682781826 + FE#1 y -0.0000000005 + C #2 x 4.9294682794 + C #2 y -0.0000000001 + C #3 x -8.4482724398 + C #3 y 2.5907651352 + C #3 z -4.4873368438 + C #4 x -4.2241362199 + C #4 y -2.5907651347 + O #5 x 57.6207633437 + O #5 y -0.0000000000 + O #6 x -5.2063631872 + O #6 y 54.9098718184 + O #6 z -95.1066878267 + O #7 x -2.6031815936 + O #7 y -54.9098718184 + + + FE#1 -42.0682781826 -0.0000000005 0.0000000000 + C #2 4.9294682794 -0.0000000001 0.0000000000 + C #3 1 -4.2241362199 1.2953825676 -2.2436684219 + C #3 2 -4.2241362199 1.2953825676 2.2436684219 + C #4 -4.2241362199 -2.5907651347 0.0000000000 + O #5 57.6207633437 -0.0000000000 0.0000000000 + O #6 1 -2.6031815936 27.4549359092 -47.5533439133 + O #6 2 -2.6031815936 27.4549359092 47.5533439133 + O #7 -2.6031815936 -54.9098718184 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1069114601 + FE#1 y 0.0000000000 + C #2 x 0.7088112699 + C #2 y 0.0000000000 + C #3 x -0.0229844557 + C #3 y 0.7103599294 + C #3 z -1.2303794894 + C #4 x -0.0114922279 + C #4 y -0.7103599294 + O #5 x -0.7743532106 + O #5 y 0.0000000000 + O #6 x -0.0045952239 + O #6 y -0.7810345657 + O #6 z 1.3527915502 + O #7 x -0.0022976119 + O #7 y 0.7810345657 + + + FE#1 0.1069114601 0.0000000000 0.0000000000 + C #2 0.7088112699 0.0000000000 0.0000000000 + C #3 1 -0.0114922279 0.3551799647 -0.6151897447 + C #3 2 -0.0114922279 0.3551799647 0.6151897447 + C #4 -0.0114922279 -0.7103599294 0.0000000000 + O #5 -0.7743532106 0.0000000000 0.0000000000 + O #6 1 -0.0022976119 -0.3905172828 0.6763957751 + O #6 2 -0.0022976119 -0.3905172828 -0.6763957751 + O #7 -0.0022976119 0.7810345657 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85096781 -4.70469171 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.33 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4284544083 + FE#1 y 0.0000000004 + C #2 x 1.8909562497 + C #2 y 0.0000000001 + C #3 x 3.5073676379 + C #3 y 2.5195506801 + C #3 z -4.3639897910 + C #4 x 1.7536838189 + C #4 y -2.5195506806 + O #5 x -33.4809470470 + O #5 y 0.0000000000 + O #6 x 2.6003232881 + O #6 y -31.7827723534 + O #6 z 55.0493765216 + O #7 x 1.3001616441 + O #7 y 31.7827723534 + + + FE#1 22.4284544083 0.0000000004 0.0000000000 + C #2 1.8909562497 0.0000000001 0.0000000000 + C #3 1 1.7536838190 1.2597753400 -2.1819948955 + C #3 2 1.7536838190 1.2597753400 2.1819948955 + C #4 1.7536838189 -2.5195506806 0.0000000000 + O #5 -33.4809470470 0.0000000000 0.0000000000 + O #6 1 1.3001616441 -15.8913861767 27.5246882608 + O #6 2 1.3001616441 -15.8913861767 -27.5246882608 + O #7 1.3001616441 31.7827723534 0.0000000000 + + + Evaluation of 2e integral derivatives required 86.55 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0000335795 + FE#1 y 0.0000000000 + C #2 x -0.0000175272 + C #2 y 0.0000000000 + C #3 x 0.0000445268 + C #3 y -0.0000267132 + C #3 z 0.0000462685 + C #4 x 0.0000222634 + C #4 y 0.0000267132 + O #5 x 0.0000044296 + O #5 y 0.0000000000 + O #6 x -0.0000134087 + O #6 y 0.0000271539 + O #6 z -0.0000470320 + O #7 x -0.0000067044 + O #7 y -0.0000271539 + + + FE#1 -0.0000335795 0.0000000000 0.0000000000 + C #2 -0.0000175272 0.0000000000 0.0000000000 + C #3 1 0.0000222634 -0.0000133566 0.0000231343 + C #3 2 0.0000222634 -0.0000133566 -0.0000231343 + C #4 0.0000222634 0.0000267132 0.0000000000 + O #5 0.0000044296 0.0000000000 0.0000000000 + O #6 1 -0.0000067044 0.0000135770 -0.0000235160 + O #6 2 -0.0000067044 0.0000135770 0.0000235160 + O #7 -0.0000067044 -0.0000271539 0.0000000000 + + + Molecular gradient norm 0.107E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.44664475 -1.13525792 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 88.83/ 56.30 seconds. +--executable xvdint finished with status 0 in 56.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 13. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000033579501707 0.000000000000359 0.000000000000000 + -0.000017527227485 0.000000000000010 0.000000000000000 + 0.000022263416427 -0.000013356578340 0.000023134272075 + 0.000022263416427 -0.000013356578340 -0.000023134272075 + 0.000022263416475 0.000026713153176 0.000000000000000 + 0.000004429558072 0.000000000000032 0.000000000000000 + -0.000006704359361 0.000013576964243 -0.000023515991673 + -0.000006704359361 0.000013576964243 0.000023515991673 + -0.000006704359386 -0.000027153925686 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .18646E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337563343168605 -0.000017527227496 + [rFeCE] 3.493363827930602 -0.000027448651781 + [aCAxC] 1.604521092965286 -0.000055937574019 + [rFeCE] 3.493363827930602 -0.000027448651781 + [aCAxC] 1.604521092965286 -0.000055937574019 + [dC ] 2.094395102393197 -0.000000000000000 + [rFeCE] 3.493363827930602 -0.000027448651781 + [aCAxC] 1.604521092965286 -0.000055937574019 + [dnC ] -2.094395102393197 0.000000000000518 + [rFeOA] 5.530378657044091 0.000004429558061 + [aCAxC] 1.604521092965286 -0.000055937574019 + [d0 ] 0.000000000000000 0.000000000000043 + [rFeOE] 5.680056435865107 0.000027270798142 + [aCAxO] 1.588892504849508 0.000035283977675 + [d0 ] 0.000000000000000 0.000000000000043 + [rFeOE] 5.680056435865107 0.000027270798142 + [aCAxO] 1.588892504849508 0.000035283977675 + [d0 ] 0.000000000000000 0.000000000000043 + [rFeOE] 5.680056435865107 0.000027270798142 + [aCAxO] 1.588892504849508 0.000035283977675 + [d0 ] -0.000000000000000 0.000000000000043 + 12 -1 0 **** + Hessian from cycle 12 read. + BFGS update using last two gradients and previous step. + Optimization cycle 13. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.215705 0.224154 0.031212 -0.981825 0.041278 + rFeCE 0.224154 1.650454 -0.147220 0.040140 -0.704047 + aCAxC 0.031212 -0.147220 1.022084 0.002498 0.124268 + rFeOA -0.981825 0.040140 0.002498 1.144402 0.214798 + rFeOE 0.041278 -0.704047 0.124268 0.214798 1.587054 + aCAxO -0.023462 0.166061 -0.718931 0.004426 -0.115254 + + aCAxO + rFeCA -0.023462 + rFeCE 0.166061 + aCAxC -0.718931 + rFeOA 0.004426 + rFeOE -0.115254 + aCAxO 0.624319 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.037490 0.660136 0.210298 0.079727 0.639794 + rFeCE -0.040006 -0.215981 0.660836 -0.206079 -0.280918 + aCAxC 0.599989 -0.055433 0.040966 -0.750878 0.194216 + rFeOA 0.033862 0.682295 0.227627 -0.094273 -0.614266 + rFeOE -0.013007 -0.218868 0.682306 0.256550 0.266722 + aCAxO 0.797302 -0.032711 -0.006095 0.559153 -0.159892 + + 6 + rFeCA 0.320776 + rFeCE 0.627427 + aCAxC -0.183643 + rFeOA -0.308711 + rFeOE -0.591124 + aCAxO 0.158063 + The eigenvalues of the Hessian matrix: + 0.07594 0.11244 0.99803 1.47158 2.09248 2.49354 + Gradients along Hessian eigenvectors: + -0.00002 -0.00000 -0.00001 0.00014 -0.00002 -0.00003 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00014. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000175272 0.0000206200 1.7661624525 1.7661830725 + rFeCE -0.0000274487 0.0000037254 1.8486085180 1.8486122434 + aCAxC -0.0000559376 0.0059335237 91.9322867666 91.9382202903 + rFeOA 0.0000044296 0.0000185581 2.9265503386 2.9265688967 + rFeOE 0.0000272708 -0.0000112306 3.0057564077 3.0057451771 + aCAxO 0.0000352840 0.0043600704 91.0368346278 91.0411946983 +-------------------------------------------------------------------------- + Minimum force: 0.000004430 / RMS force: 0.000032140 + Updating structure... + Rotational constants (in cm-1): + 0.0303053378 0.0392857458 0.0392857458 + Rotational constants (in MHz): + 908.5312994282 1177.7571948225 1177.7571948225 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71050145 0.00000000 -0.00000000 + C 6 2.62710086 0.00000000 -0.00000000 + C 6 -0.82865380 1.74568611 -3.02361704 + C 6 -0.82865380 -3.49137223 0.00000000 + C 6 -0.82865380 1.74568611 3.02361704 + O 8 4.81991227 0.00000000 -0.00000000 + O 8 -0.81371494 2.83954869 -4.91824260 + O 8 -0.81371494 -5.67909738 0.00000000 + O 8 -0.81371494 2.83954869 4.91824260 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76618 0.00000 + C [ 3] 1.84861 2.59954 0.00000 + C [ 4] 1.84861 2.59954 3.20006 0.00000 + C [ 5] 1.84861 2.59954 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51399 3.51399 3.51399 + O [ 7] 3.00575 3.51381 1.15772 4.24233 4.24233 + O [ 8] 3.00575 3.51381 4.24233 1.15772 4.24233 + O [ 9] 3.00575 3.51381 4.24233 4.24233 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23308 0.00000 + O [ 8] 4.23308 5.20524 0.00000 + O [ 9] 4.23308 5.20524 5.20524 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303053378 0.0392857458 0.0392857458 + Rotational constants (in MHz): + 908.5312994282 1177.7571948225 1177.7571948225 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 155 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.40/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710501454161147 0.000000000000001 -0.000000000000002 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 2.627100855224663 0.000000000000003 -0.000000000000004 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.813714938749346 -5.679097375407813 0.000000000000015 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 578.5481735446 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.70/ 0.11 SECONDS. + @TWOEL-I, 11919822 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 14782792 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 7647257 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34349871. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 50.20/ 19.12 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 51.57/ 19.28 seconds. +--executable xvmol finished with status 0 in 19.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.38/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.225150398996220 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.225067148728840 0.2205006820D-03 + current occupation vector + 28 13 + 28 13 + 2 -1713.225067149374581 0.1105653563D-03 + current occupation vector + 28 13 + 28 13 + 3 -1713.225067150141285 0.7938897572D-04 + current occupation vector + 28 13 + 28 13 + 4 -1713.225067150405494 0.2705479233D-04 + current occupation vector + 28 13 + 28 13 + 5 -1713.225067150450059 0.8790928756D-05 + current occupation vector + 28 13 + 28 13 + 6 -1713.225067150464156 0.6608838464D-05 + current occupation vector + 28 13 + 28 13 + 7 -1713.225067150480072 0.8391237584D-05 + current occupation vector + 28 13 + 28 13 + 8 -1713.225067150491896 0.3491267023D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.225067150488712 0.2368208637D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.225067150495533 0.7421139384D-06 + current occupation vector + 28 13 + 28 13 + 11 -1713.225067150475979 0.4621931675D-06 + current occupation vector + 28 13 + 28 13 + 12 -1713.225067150454151 0.1354014376D-06 + current occupation vector + 28 13 + 28 13 + 13 -1713.225067150471432 0.7579047079D-07 + current occupation vector + 28 13 + 28 13 + 14 -1713.225067150474160 0.3603351839D-07 + current occupation vector + 28 13 + 28 13 + 15 -1713.225067150460063 0.1680037798D-07 + current occupation vector + 28 13 + 28 13 + 16 -1713.225067150475979 0.7611604735D-08 + current occupation vector + 28 13 + 28 13 + 17 -1713.225067150486439 0.6279171627D-08 + current occupation vector + 28 13 + 28 13 + 18 -1713.225067150483255 0.6279245124D-08 + current occupation vector + 28 13 + 28 13 + 19 -1713.225067150468703 0.1693770901D-08 + current occupation vector + 28 13 + 28 13 + 20 -1713.225067150466430 0.8633780357D-08 + current occupation vector + 28 13 + 28 13 + 21 -1713.225067150462337 0.2011770750D-08 + current occupation vector + 28 13 + 28 13 + 22 -1713.225067150462337 0.1533201122D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.225067150468249 0.2562825507D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.225067150465975 0.3809056626D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.225067150466430 0.3184757791D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.225067150465065 0.2244162634D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.225067150467794 0.4962155131D-09 + current occupation vector + 28 13 + 28 13 + 28 -1713.225067150469158 0.4052358449D-09 + current occupation vector + 28 13 + 28 13 + 29 -1713.225067150468249 0.9139582424D-09 + current occupation vector + 28 13 + 28 13 + 30 -1713.225067150470522 0.5862639263D-09 + current occupation vector + 28 13 + 28 13 + 31 -1713.225067150469158 0.7360316800D-09 + current occupation vector + 28 13 + 28 13 + 32 -1713.225067150471432 0.1770197322D-09 + current occupation vector + 28 13 + 28 13 + 33 -1713.225067150470068 0.2917932562D-09 + current occupation vector + 28 13 + 28 13 + 34 -1713.225067150460063 0.2916209496D-09 + current occupation vector + 28 13 + 28 13 + 35 -1713.225067150469613 0.1921729442D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000355 + E(SCF)= -1713.225067150473251 0.8853584532D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597675074 -7111.9608389799 A1 A' (1) + 2 2 -31.9276641507 -868.7959102701 A1 A' (1) + 3 3 -27.4138503972 -745.9687936291 A1 A' (1) + 4 98 -27.4039129654 -745.6983823629 E A'' (2) + 5 4 -27.4039129654 -745.6983823629 E A' (1) + 6 5 -20.6690461173 -562.4333384090 A1 A' (1) + 7 6 -20.6659744196 -562.3497532675 A' (1) + 8 99 -20.6659744196 -562.3497532675 A'' (2) + 9 7 -20.6659740349 -562.3497427968 A' (1) + 10 8 -11.3955540484 -310.0887902657 A1 A' (1) + 11 9 -11.3952966393 -310.0817858079 A' (1) + 12 100 -11.3952966393 -310.0817858079 A'' (2) + 13 10 -11.3952963583 -310.0817781633 A' (1) + 14 11 -4.1165409971 -112.0167753537 A1 A' (1) + 15 12 -2.7058935127 -73.6311058131 A1 A' (1) + 16 101 -2.6939911001 -73.3072247017 E A'' (2) + 17 13 -2.6939911001 -73.3072247017 E A' (1) + 18 14 -1.5060411818 -40.9814640145 A1 A' (1) + 19 15 -1.5035041398 -40.9124275917 A' (1) + 20 102 -1.5035041398 -40.9124275917 A'' (2) + 21 16 -1.5035000882 -40.9123173417 A' (1) + 22 17 -0.8384300680 -22.8148420332 A1 A' (1) + 23 18 -0.8064297882 -21.9440701516 E A' (1) + 24 103 -0.8064297882 -21.9440701516 E A'' (2) + 25 19 -0.8028655173 -21.8470814110 A1 A' (1) + 26 20 -0.7028920698 -19.1266656011 A1 A' (1) + 27 21 -0.6548878367 -17.8204040095 E A' (1) + 28 104 -0.6548878367 -17.8204040095 E A'' (2) + 29 105 -0.6411147406 -17.4456190106 E A'' (2) + 30 22 -0.6411147406 -17.4456190106 E A' (1) + 31 23 -0.6359590642 -17.3053259223 A1 A' (1) + 32 106 -0.6316386403 -17.1877612110 A2 A'' (2) + 33 24 -0.6298282776 -17.1384987380 E A' (1) + 34 107 -0.6298282776 -17.1384987380 E A'' (2) + 35 25 -0.6159544188 -16.7609718477 E A' (1) + 36 108 -0.6159544188 -16.7609718477 E A'' (2) + 37 26 -0.5996423785 -16.3170986639 A1 A' (1) + 38 27 -0.4907672054 -13.3544545854 E A' (1) + 39 109 -0.4907672054 -13.3544545854 E A'' (2) + 40 110 -0.3328449061 -9.0571703537 E A'' (2) + 41 28 -0.3328449061 -9.0571703537 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242144620 0.6589090090 A1 A' (1) + 43 30 0.0879938937 2.3944355789 A1 A' (1) + 44 31 0.1085512688 2.9538301938 E A' (1) + 45 111 0.1085512688 2.9538301938 E A'' (2) + 46 32 0.1143490606 3.1115961287 E A' (1) + 47 112 0.1143490606 3.1115961287 E A'' (2) + 48 33 0.1323907241 3.6025347524 A1 A' (1) + 49 113 0.1376748468 3.7463230407 A2 A'' (2) + 50 114 0.1542542724 4.1974721470 E A'' (2) + 51 34 0.1542542724 4.1974721471 E A' (1) + 52 35 0.1930024785 5.2518644407 E A' (1) + 53 115 0.1930024785 5.2518644407 E A'' (2) + 54 36 0.2549013968 6.9362196381 A1 A' (1) + 55 37 0.3018166552 8.2128487215 A1 A' (1) + 56 116 0.3648879084 9.9291047725 E A'' (2) + 57 38 0.3648879084 9.9291047727 E A' (1) + 58 117 0.3913900856 10.6502656793 E A'' (2) + 59 39 0.3913900856 10.6502656795 E A' (1) + 60 40 0.3951476661 10.7525146431 A1 A' (1) + 61 41 0.5186519246 14.1132363717 A1 A' (1) + 62 42 0.5368995331 14.6097790426 A1 A' (1) + 63 118 0.5380600143 14.6413573414 E A'' (2) + 64 43 0.5380600143 14.6413573417 E A' (1) + 65 119 0.6500344782 17.6883374105 E A'' (2) + 66 44 0.6500344783 17.6883374117 E A' (1) + 67 45 0.6746532563 18.3582484183 A1 A' (1) + 68 46 0.7209992463 19.6193869223 E A' (1) + 69 120 0.7209992463 19.6193869223 E A'' (2) + 70 121 0.7719254493 21.0051593570 A2 A'' (2) + 71 47 0.7802883773 21.2327261968 A1 A' (1) + 72 122 0.7959731472 21.6595304858 E A'' (2) + 73 48 0.7959731472 21.6595304858 E A' (1) + 74 49 0.8286913162 22.5498371243 A1 A' (1) + 75 123 0.8688204798 23.6418071818 E A'' (2) + 76 50 0.8688204798 23.6418071820 E A' (1) + 77 51 0.9102738656 24.7698111572 A1 A' (1) + 78 124 0.9234592962 25.1286049629 E A'' (2) + 79 52 0.9234592962 25.1286049635 E A' (1) + 80 53 0.9917087457 26.9857669003 A1 A' (1) + 81 125 1.0194716080 27.7412327911 E A'' (2) + 82 54 1.0194716080 27.7412327911 E A' (1) + 83 55 1.0199575928 27.7544571098 A1 A' (1) + 84 56 1.1774052614 32.0388259855 A1 A' (1) + 85 126 1.2289077973 33.4402812367 E A'' (2) + 86 57 1.2289077973 33.4402812369 E A' (1) + 87 127 1.2448910233 33.8752069265 E A'' (2) + 88 58 1.2448910233 33.8752069265 E A' (1) + 89 59 1.2815131364 34.8717452868 E A' (1) + 90 128 1.2815131364 34.8717452869 E A'' (2) + 91 129 1.2881524672 35.0524106629 A2 A'' (2) + 92 60 1.2902327399 35.1090177608 A1 A' (1) + 93 61 1.2974308146 35.3048873301 E A' (1) + 94 130 1.2974308146 35.3048873301 E A'' (2) + 95 131 1.3182920154 35.8725494634 A2 A'' (2) + 96 62 1.3282015475 36.1422015414 A1 A' (1) + 97 132 1.3538829708 36.8410285964 E A'' (2) + 98 63 1.3538829708 36.8410285965 E A' (1) + 99 133 1.4076056957 38.3028982622 E A'' (2) + 100 64 1.4076056957 38.3028982622 E A' (1) + 101 134 1.4346033407 39.0375415298 E A'' (2) + 102 65 1.4346033407 39.0375415298 E A' (1) + 103 135 1.4458803885 39.3444056029 A2 A'' (2) + 104 136 1.4810962824 40.3026787933 E A'' (2) + 105 66 1.4810962824 40.3026787934 E A' (1) + 106 67 1.5455915160 42.0576833228 A1 A' (1) + 107 137 1.5648663548 42.5821783500 E A'' (2) + 108 68 1.5648663550 42.5821783547 E A' (1) + 109 69 1.5749818589 42.8574352107 A1 A' (1) + 110 138 1.6897234393 45.9797123471 E A'' (2) + 111 70 1.6897234393 45.9797123473 E A' (1) + 112 71 1.7084456854 46.4891705644 A1 A' (1) + 113 139 1.7867083936 48.6188071228 E A'' (2) + 114 72 1.7867083936 48.6188071234 E A' (1) + 115 73 1.8070344238 49.1719065226 A1 A' (1) + 116 74 2.1029100445 57.2230914773 A1 A' (1) + 117 140 2.1070971637 57.3370287835 E A'' (2) + 118 75 2.1070971637 57.3370287836 E A' (1) + 119 76 2.1229075566 57.7672514461 A1 A' (1) + 120 141 2.1865281024 59.4984545096 E A'' (2) + 121 77 2.1865281024 59.4984545096 E A' (1) + 122 78 2.3136905444 62.9587204727 A1 A' (1) + 123 142 2.3977939222 65.2472897302 E A'' (2) + 124 79 2.3977939222 65.2472897311 E A' (1) + 125 80 2.8465061541 77.4573703092 A1 A' (1) + 126 143 2.9346616544 79.8562034283 A2 A'' (2) + 127 81 2.9358968969 79.8898160846 E A' (1) + 128 144 2.9358968969 79.8898160846 E A'' (2) + 129 82 2.9384941617 79.9604912535 E A' (1) + 130 145 2.9384941617 79.9604912535 E A'' (2) + 131 146 2.9392178609 79.9801841078 E A'' (2) + 132 83 2.9392178609 79.9801841078 E A' (1) + 133 84 2.9525771809 80.3437096885 A1 A' (1) + 134 85 3.0600266695 83.2675589177 A1 A' (1) + 135 86 3.0640381501 83.3767168550 E A' (1) + 136 147 3.0640381501 83.3767168550 E A'' (2) + 137 148 3.2318596185 87.9433711741 A2 A'' (2) + 138 87 3.2951254392 89.6649216782 E A' (1) + 139 149 3.2951254392 89.6649216783 E A'' (2) + 140 150 3.4800565900 94.6971541242 E A'' (2) + 141 88 3.4800565900 94.6971541243 E A' (1) + 142 89 3.4842971385 94.8125453162 A1 A' (1) + 143 90 3.5601197436 96.8757832921 E A' (1) + 144 151 3.5601197436 96.8757832921 E A'' (2) + 145 91 3.7350225330 101.6351301543 E A' (1) + 146 152 3.7350225330 101.6351301543 E A'' (2) + 147 92 3.8271095564 104.1409454528 A1 A' (1) + 148 153 3.8456236734 104.6447401882 E A'' (2) + 149 93 3.8456236734 104.6447401882 E A' (1) + 150 94 3.8470100044 104.6824641728 A1 A' (1) + 151 154 3.9331333292 107.0259989848 A2 A'' (2) + 152 155 4.1592233603 113.1782215022 E A'' (2) + 153 95 4.1592233603 113.1782215023 E A' (1) + 154 96 4.2898419032 116.7325327533 A1 A' (1) + 155 97 4.4940828029 122.2902101824 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 110.97/ 10.75 seconds. +--executable xvscf finished with status 0 in 10.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 138 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919822 AO integrals were read. + 7477416 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647257 AO integrals were read. + 5301362 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782792 AO integrals were read. + 10289605 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5060412 1 70 2.1029100 1 + 2 -1.5035041 1 71 2.1070972 1 + 3 -1.5035001 1 72 2.1229076 1 + 4 -0.8384301 1 73 2.1865281 1 + 5 -0.8064298 1 74 2.3136905 1 + 6 -0.8028655 1 75 2.3977939 1 + 7 -0.7028921 1 76 2.8465062 1 + 8 -0.6548878 1 77 2.9358969 1 + 9 -0.6411147 1 78 2.9384942 1 + 10 -0.6359591 1 79 2.9392179 1 + 11 -0.6298283 1 80 2.9525772 1 + 12 -0.6159544 1 81 3.0600267 1 + 13 -0.5996424 1 82 3.0640382 1 + 14 -0.4907672 1 83 3.2951254 1 + 15 -0.3328449 1 84 3.4800566 1 + 16 -1.5035041 2 85 3.4842971 1 + 17 -0.8064298 2 86 3.5601197 1 + 18 -0.6548878 2 87 3.7350225 1 + 19 -0.6411147 2 88 3.8271096 1 + 20 -0.6316386 2 89 3.8456237 1 + 21 -0.6298283 2 90 3.8470100 1 + 22 -0.6159544 2 91 4.1592234 1 + 23 -0.4907672 2 92 4.2898419 1 + 24 -0.3328449 2 93 4.4940828 1 + 25 0.0242145 1 94 0.1085513 2 + 26 0.0879939 1 95 0.1143491 2 + 27 0.1085513 1 96 0.1376748 2 + 28 0.1143491 1 97 0.1542543 2 + 29 0.1323907 1 98 0.1930025 2 + 30 0.1542543 1 99 0.3648879 2 + 31 0.1930025 1 100 0.3913901 2 + 32 0.2549014 1 101 0.5380600 2 + 33 0.3018167 1 102 0.6500345 2 + 34 0.3648879 1 103 0.7209992 2 + 35 0.3913901 1 104 0.7719254 2 + 36 0.3951477 1 105 0.7959731 2 + 37 0.5186519 1 106 0.8688205 2 + 38 0.5368995 1 107 0.9234593 2 + 39 0.5380600 1 108 1.0194716 2 + 40 0.6500345 1 109 1.2289078 2 + 41 0.6746533 1 110 1.2448910 2 + 42 0.7209992 1 111 1.2815131 2 + 43 0.7802884 1 112 1.2881525 2 + 44 0.7959731 1 113 1.2974308 2 + 45 0.8286913 1 114 1.3182920 2 + 46 0.8688205 1 115 1.3538830 2 + 47 0.9102739 1 116 1.4076057 2 + 48 0.9234593 1 117 1.4346033 2 + 49 0.9917087 1 118 1.4458804 2 + 50 1.0194716 1 119 1.4810963 2 + 51 1.0199576 1 120 1.5648664 2 + 52 1.1774053 1 121 1.6897234 2 + 53 1.2289078 1 122 1.7867084 2 + 54 1.2448910 1 123 2.1070972 2 + 55 1.2815131 1 124 2.1865281 2 + 56 1.2902327 1 125 2.3977939 2 + 57 1.2974308 1 126 2.9346617 2 + 58 1.3282015 1 127 2.9358969 2 + 59 1.3538830 1 128 2.9384942 2 + 60 1.4076057 1 129 2.9392179 2 + 61 1.4346033 1 130 3.0640382 2 + 62 1.4810963 1 131 3.2318596 2 + 63 1.5455915 1 132 3.2951254 2 + 64 1.5648664 1 133 3.4800566 2 + 65 1.5749819 1 134 3.5601197 2 + 66 1.6897234 1 135 3.7350225 2 + 67 1.7084457 1 136 3.8456237 2 + 68 1.7867084 1 137 3.9331333 2 + 69 1.8070344 1 138 4.1592234 2 +------------------------------------------------------------------------ + -1.5060411818128412 -1.5035041398038860 -1.5035000881916991 -0.83843006795315134 -0.80642978819086042 -0.80286551734027067 -0.70289206983362296 -0.65488783673869044 -0.64111474062856266 -0.63595906418697157 -0.62982827760349280 -0.61595441882986146 -0.59964237848759205 -0.49076720536879637 -0.33284490613806078 -1.5035041398035025 -0.80642978819045164 -0.65488783673836937 -0.64111474062891827 -0.63163864028179106 -0.62982827760313764 -0.61595441882956059 -0.49076720536858576 -0.33284490613983825 2.4214461989903287E-002 8.7993893722385599E-002 0.10855126879710285 0.11434906057420027 0.13239072411312239 0.15425427238947281 0.19300247853975078 0.25490139681977225 0.30181665521114964 0.36488790836889262 0.39139008564701888 0.39514766614697805 0.51865192460979070 0.53689953310318994 0.53806001431211137 0.65003447828047178 0.67465325626637274 0.72099924630260015 0.78028837728275668 0.79597314724585988 0.82869131616031400 0.86882047981274346 0.91027386564885315 0.92345929620957290 0.99170874569858170 1.0194716080150525 1.0199575928124329 1.1774052614148383 1.2289077973493523 1.2448910233098673 1.2815131364047330 1.2902327399051545 1.2974308145635107 1.3282015474978730 1.3538829707769831 1.4076056957182268 1.4346033406679388 1.4810962824260101 1.5455915160417375 1.5648663549638191 1.5749818589030189 1.6897234393214333 1.7084456854328307 1.7867083936427852 1.8070344237863969 2.1029100445257809 2.1070971637393394 2.1229075566250852 2.1865281024115180 2.3136905444041114 2.3977939221973070 2.8465061540834862 2.9358968969070061 2.9384941617290252 2.9392178608546717 2.9525771809349988 3.0600266694896510 3.0640381501130087 3.2951254392397771 3.4800565900029659 3.4842971385368773 3.5601197435667062 3.7350225330422830 3.8271095563907740 3.8456236733699756 3.8470100043789976 4.1592233602611071 4.2898419031973845 4.4940828029481326 0.10855126879747436 0.11434906057436452 0.13767484679468256 0.15425427238813097 0.19300247853979682 0.36488790836338203 0.39139008563804917 0.53806001430222228 0.65003447823576344 0.72099924630279710 0.77192544929552664 0.79597314724519341 0.86882047980790256 0.92345929619040845 1.0194716080140274 1.2289077973415661 1.2448910233085848 1.2815131364053498 1.2881524672087934 1.2974308145637010 1.3182920153685387 1.3538829707734494 1.4076056957179000 1.4346033406675527 1.4458803885331692 1.4810962824212495 1.5648663547911441 1.6897234393137757 1.7867083936205230 2.1070971637361948 2.1865281024114238 2.3977939221640678 2.9346616544425470 2.9358968969072459 2.9384941617291784 2.9392178608539634 3.0640381501158149 3.2318596185048984 3.2951254392399387 3.4800565900022886 3.5601197435669341 3.7350225330423878 3.8456236733693503 3.9331333292237476 4.1592233602559858 + @CHECKOUT-I, Total execution time (CPU/WALL): 167.70/ 22.06 seconds. +--executable xvtran finished with status 0 in 22.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774786 + PPPH 8991820 + PPHH 1877932 + PHPH 988413 + PHHH 412557 + HHHH 22875 + + TOTAL 23068383 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.225067150473 a.u. + E2(AA) = -0.273594274337 a.u. + E2(AB) = -1.215229095216 a.u. + E2(TOT) = -1.762417643891 a.u. + Total MP2 energy = -1714.987484794364 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07797 [ 24 24 97 97]-0.07797 [ 15 24 30 97]-0.05470 +[ 24 15 97 30]-0.05470 [ 23 15 94 30] 0.04229 [ 15 23 30 94] 0.04229 +[ 24 14 97 27] 0.04229 [ 14 24 27 97] 0.04229 [ 24 24 97 95]-0.04214 +[ 24 24 95 97]-0.04214 [ 15 15 30 28]-0.04214 [ 15 15 28 30]-0.04214 +[ 15 14 30 27] 0.03909 [ 14 15 27 30] 0.03909 [ 24 23 97 94] 0.03909 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6865823773. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.87/ 3.10 seconds. +--executable xintprc finished with status 0 in 3.14 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.762417643891 a.u. + The total correlation energy is -1.417220495824 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98216467E-01. + Largest element of DIIS residual : 0.98216467E-01. + The total correlation energy is -1.726352319576 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85614569E-01. + Largest element of DIIS residual : 0.20234115E-01. + The total correlation energy is -1.600159653813 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36811508E-01. + Largest element of DIIS residual : 0.17644613E-01. + The total correlation energy is -1.604462380017 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10810842E-01. + Largest element of DIIS residual : 0.75154395E-02. + The total correlation energy is -1.623679542650 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38520758E-02. + Largest element of DIIS residual : 0.35725335E-02. + The total correlation energy is -1.624827030091 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36424046E-02. + Largest element of DIIS residual : 0.25800444E-02. + The total correlation energy is -1.625824970498 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13185045E-02. + Largest element of DIIS residual : 0.86075965E-03. + The total correlation energy is -1.627697716915 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.79892540E-03. + Largest element of DIIS residual : -0.39894784E-03. + The total correlation energy is -1.627192660955 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27808811E-03. + Largest element of DIIS residual : -0.17322525E-03. + The total correlation energy is -1.627116901638 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18440932E-03. + Largest element of DIIS residual : 0.11305483E-03. + The total correlation energy is -1.627291193806 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.81211831E-04. + Largest element of DIIS residual : 0.77022174E-04. + The total correlation energy is -1.627186270633 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.51723810E-04. + Largest element of DIIS residual : 0.32781445E-04. + The total correlation energy is -1.627233671401 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27672585E-04. + Largest element of DIIS residual : -0.21751542E-04. + The total correlation energy is -1.627249738678 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12561233E-04. + Largest element of DIIS residual : 0.11864247E-04. + The total correlation energy is -1.627237006884 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13442525E-04. + Largest element of DIIS residual : -0.72436385E-05. + The total correlation energy is -1.627237747110 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.79373150E-05. + Largest element of DIIS residual : 0.45020555E-05. + The total correlation energy is -1.627243260058 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.44425203E-05. + Largest element of DIIS residual : 0.35788377E-05. + The total correlation energy is -1.627236792951 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22726816E-05. + Largest element of DIIS residual : -0.19865155E-05. + The total correlation energy is -1.627239538147 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.19914450E-05. + Largest element of DIIS residual : -0.17473074E-05. + The total correlation energy is -1.627238863337 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.94922943E-06. + Largest element of DIIS residual : -0.91203533E-06. + The total correlation energy is -1.627238041737 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.95209746E-06. + Largest element of DIIS residual : -0.59609896E-06. + The total correlation energy is -1.627237806003 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37277127E-06. + Largest element of DIIS residual : -0.32313082E-06. + The total correlation energy is -1.627237999600 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21771009E-06. + Largest element of DIIS residual : -0.14174111E-06. + The total correlation energy is -1.627237561397 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92442646E-07. + Largest element of DIIS residual : 0.15231325E-06. + The total correlation energy is -1.627237757968 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.17206412E-06. + Largest element of DIIS residual : -0.76252084E-07. + The total correlation energy is -1.627237654135 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.51613573E-07. + Largest element of DIIS residual : 0.64244207E-07. + The total correlation energy is -1.627237621148 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67900103E-07. + Largest element of DIIS residual : -0.34817377E-07. + The total correlation energy is -1.627237629538 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29539945E-07. + Largest element of DIIS residual : 0.29588034E-07. + The total correlation energy is -1.627237654547 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.19831312E-07. + Largest element of DIIS residual : 0.17168668E-07. + The total correlation energy is -1.627237636007 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16509267E-07. + Largest element of DIIS residual : 0.18245879E-07. + The total correlation energy is -1.627237655828 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.78880036E-08. + Largest element of DIIS residual : 0.71709935E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.627237651477 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 94 ] 0.11073 [ 14 27 ] 0.11073 [ 13 33 ] 0.08135 +[ 13 25 ] 0.07031 [ 14 28 ]-0.06764 [ 23 95 ]-0.06764 +[ 13 32 ]-0.06686 [ 10 32 ] 0.05087 [ 20 96 ] 0.05033 +[ 18 94 ]-0.04764 [ 8 27 ]-0.04764 [ 13 36 ] 0.04579 +[ 8 28 ] 0.04572 [ 18 95 ] 0.04572 [ 10 33 ]-0.04388 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1440 symmetry allowed elements): 0.3073866059. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05830 [ 24 24 97 97]-0.05830 [ 23 23 94 94]-0.03331 +[ 14 14 27 27]-0.03331 [ 24 24 97 95]-0.02975 [ 24 24 95 97]-0.02975 +[ 15 15 30 28]-0.02975 [ 15 15 28 30]-0.02975 [ 23 15 94 30] 0.02886 +[ 15 23 30 94] 0.02886 [ 24 14 97 27] 0.02886 [ 14 24 27 97] 0.02886 +[ 20 20 96 96]-0.02854 [ 24 15 97 30]-0.02840 [ 15 24 30 97]-0.02840 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3753216 symmetry allowed elements): 0.6805777395. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.762417643891 -1714.987484794364 DIIS + 1 -1.417220495824 -1714.642287646298 DIIS + 2 -1.726352319576 -1714.951419470049 DIIS + 3 -1.600159653813 -1714.825226804287 DIIS + 4 -1.604462380017 -1714.829529530490 DIIS + 5 -1.623679542650 -1714.848746693123 DIIS + 6 -1.624827030091 -1714.849894180564 DIIS + 7 -1.625824970498 -1714.850892120971 DIIS + 8 -1.627697716915 -1714.852764867388 DIIS + 9 -1.627192660955 -1714.852259811428 DIIS + 10 -1.627116901638 -1714.852184052111 DIIS + 11 -1.627291193806 -1714.852358344280 DIIS + 12 -1.627186270633 -1714.852253421106 DIIS + 13 -1.627233671401 -1714.852300821874 DIIS + 14 -1.627249738678 -1714.852316889152 DIIS + 15 -1.627237006884 -1714.852304157357 DIIS + 16 -1.627237747110 -1714.852304897583 DIIS + 17 -1.627243260058 -1714.852310410531 DIIS + 18 -1.627236792951 -1714.852303943424 DIIS + 19 -1.627239538147 -1714.852306688621 DIIS + 20 -1.627238863337 -1714.852306013811 DIIS + 21 -1.627238041737 -1714.852305192211 DIIS + 22 -1.627237806003 -1714.852304956476 DIIS + 23 -1.627237999600 -1714.852305150073 DIIS + 24 -1.627237561397 -1714.852304711870 DIIS + 25 -1.627237757968 -1714.852304908442 DIIS + 26 -1.627237654135 -1714.852304804608 DIIS + 27 -1.627237621148 -1714.852304771621 DIIS + 28 -1.627237629538 -1714.852304780011 DIIS + 29 -1.627237654547 -1714.852304805020 DIIS + 30 -1.627237636007 -1714.852304786480 DIIS + 31 -1.627237651477 -1714.852304801951 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.852304801951 + E(CCSD + T(CCSD)) = -1714.982813081524 + E(CCSD(T)) = -1714.949093725169 + @CHECKOUT-I, Total execution time (CPU/WALL): 28130.10/ 898.22 seconds. +--executable xvcc finished with status 0 in 898.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.62719800E-01. + Largest element of DIIS residual : -0.62719800E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.57689404E-01. + Largest element of DIIS residual : -0.73847860E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.71312152E-02. + Largest element of DIIS residual : 0.24022881E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17206419E-02. + Largest element of DIIS residual : -0.18021521E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71014626E-03. + Largest element of DIIS residual : 0.58534875E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47061752E-03. + Largest element of DIIS residual : -0.43626875E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20164736E-03. + Largest element of DIIS residual : -0.15489807E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89656940E-04. + Largest element of DIIS residual : 0.80405711E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51496994E-04. + Largest element of DIIS residual : -0.49864214E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.27044384E-04. + Largest element of DIIS residual : 0.26813401E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19171132E-04. + Largest element of DIIS residual : -0.14691014E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.76043241E-05. + Largest element of DIIS residual : -0.43401428E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.59340390E-05. + Largest element of DIIS residual : -0.45003128E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30045440E-05. + Largest element of DIIS residual : -0.37365033E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.18298029E-05. + Largest element of DIIS residual : -0.14262238E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13994458E-05. + Largest element of DIIS residual : -0.94915188E-06. + Convergence information after 17 iterations: + Largest element of residual vector : -0.54271201E-06. + Largest element of DIIS residual : -0.37495823E-06. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33662790E-06. + Largest element of DIIS residual : -0.30366051E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.20792488E-06. + Largest element of DIIS residual : -0.15048360E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18913101E-06. + Largest element of DIIS residual : 0.15092168E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.52754788E-07. + Largest element of DIIS residual : -0.46620734E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31884886E-07. + Largest element of DIIS residual : 0.17433788E-07. + Convergence information after 23 iterations: + Largest element of residual vector : -0.16722824E-07. + Largest element of DIIS residual : -0.14630688E-07. + Convergence information after 24 iterations: + Largest element of residual vector : -0.88057140E-08. + Largest element of DIIS residual : -0.86348620E-08. + Amplitude equations converged in 24 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1994.74/ 69.23 seconds. +--executable xlambda finished with status 0 in 69.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 155 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 97 + 2 58 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1051790 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.225067150473251 0.0000000000D+00 + + + calling reload -8850655420318 -8850655420473 -8850655389829 -8850655365804 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000355 + E(SCF)= -1713.225067150473251 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 24 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 14 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3597675074 -7111.9608389799 A1 A' (1) + 2 2 -31.9276641507 -868.7959102701 A1 A' (1) + 3 3 -27.4138503972 -745.9687936291 A1 A' (1) + 4 98 -27.4039129654 -745.6983823629 E A'' (2) + 5 4 -27.4039129654 -745.6983823629 E A' (1) + 6 5 -20.6690461173 -562.4333384090 A1 A' (1) + 7 6 -20.6659744196 -562.3497532675 A' (1) + 8 99 -20.6659744196 -562.3497532675 A'' (2) + 9 7 -20.6659740349 -562.3497427968 A' (1) + 10 8 -11.3955540484 -310.0887902657 A1 A' (1) + 11 9 -11.3952966393 -310.0817858079 A' (1) + 12 100 -11.3952966393 -310.0817858079 A'' (2) + 13 10 -11.3952963583 -310.0817781633 A' (1) + 14 11 -4.1165409971 -112.0167753537 A1 A' (1) + 15 12 -2.7058935127 -73.6311058131 A1 A' (1) + 16 101 -2.6939911001 -73.3072247017 E A'' (2) + 17 13 -2.6939911001 -73.3072247017 E A' (1) + 18 14 -1.5060411818 -40.9814640145 A1 A' (1) + 19 15 -1.5035041398 -40.9124275917 A' (1) + 20 102 -1.5035041398 -40.9124275917 A'' (2) + 21 16 -1.5035000882 -40.9123173417 A' (1) + 22 17 -0.8384300680 -22.8148420332 A1 A' (1) + 23 18 -0.8064297882 -21.9440701516 E A' (1) + 24 103 -0.8064297882 -21.9440701516 E A'' (2) + 25 19 -0.8028655173 -21.8470814110 A1 A' (1) + 26 20 -0.7028920698 -19.1266656011 A1 A' (1) + 27 21 -0.6548878367 -17.8204040095 E A' (1) + 28 104 -0.6548878367 -17.8204040095 E A'' (2) + 29 105 -0.6411147406 -17.4456190106 E A'' (2) + 30 22 -0.6411147406 -17.4456190106 E A' (1) + 31 23 -0.6359590642 -17.3053259223 A1 A' (1) + 32 106 -0.6316386403 -17.1877612110 A2 A'' (2) + 33 24 -0.6298282776 -17.1384987380 E A' (1) + 34 107 -0.6298282776 -17.1384987380 E A'' (2) + 35 25 -0.6159544188 -16.7609718477 E A' (1) + 36 108 -0.6159544188 -16.7609718477 E A'' (2) + 37 26 -0.5996423785 -16.3170986639 A1 A' (1) + 38 27 -0.4907672054 -13.3544545854 E A' (1) + 39 109 -0.4907672054 -13.3544545854 E A'' (2) + 40 110 -0.3328449061 -9.0571703537 E A'' (2) + 41 28 -0.3328449061 -9.0571703537 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0242144620 0.6589090090 A1 A' (1) + 43 30 0.0879938937 2.3944355789 A1 A' (1) + 44 31 0.1085512688 2.9538301938 E A' (1) + 45 111 0.1085512688 2.9538301938 E A'' (2) + 46 32 0.1143490606 3.1115961287 E A' (1) + 47 112 0.1143490606 3.1115961287 E A'' (2) + 48 33 0.1323907241 3.6025347524 A1 A' (1) + 49 113 0.1376748468 3.7463230407 A2 A'' (2) + 50 114 0.1542542724 4.1974721470 E A'' (2) + 51 34 0.1542542724 4.1974721471 E A' (1) + 52 35 0.1930024785 5.2518644407 E A' (1) + 53 115 0.1930024785 5.2518644407 E A'' (2) + 54 36 0.2549013968 6.9362196381 A1 A' (1) + 55 37 0.3018166552 8.2128487215 A1 A' (1) + 56 116 0.3648879084 9.9291047725 E A'' (2) + 57 38 0.3648879084 9.9291047727 E A' (1) + 58 117 0.3913900856 10.6502656793 E A'' (2) + 59 39 0.3913900856 10.6502656795 E A' (1) + 60 40 0.3951476661 10.7525146431 A1 A' (1) + 61 41 0.5186519246 14.1132363717 A1 A' (1) + 62 42 0.5368995331 14.6097790426 A1 A' (1) + 63 118 0.5380600143 14.6413573414 E A'' (2) + 64 43 0.5380600143 14.6413573417 E A' (1) + 65 119 0.6500344782 17.6883374105 E A'' (2) + 66 44 0.6500344783 17.6883374117 E A' (1) + 67 45 0.6746532563 18.3582484183 A1 A' (1) + 68 46 0.7209992463 19.6193869223 E A' (1) + 69 120 0.7209992463 19.6193869223 E A'' (2) + 70 121 0.7719254493 21.0051593570 A2 A'' (2) + 71 47 0.7802883773 21.2327261968 A1 A' (1) + 72 122 0.7959731472 21.6595304858 E A'' (2) + 73 48 0.7959731472 21.6595304858 E A' (1) + 74 49 0.8286913162 22.5498371243 A1 A' (1) + 75 123 0.8688204798 23.6418071818 E A'' (2) + 76 50 0.8688204798 23.6418071820 E A' (1) + 77 51 0.9102738656 24.7698111572 A1 A' (1) + 78 124 0.9234592962 25.1286049629 E A'' (2) + 79 52 0.9234592962 25.1286049635 E A' (1) + 80 53 0.9917087457 26.9857669003 A1 A' (1) + 81 125 1.0194716080 27.7412327911 E A'' (2) + 82 54 1.0194716080 27.7412327911 E A' (1) + 83 55 1.0199575928 27.7544571098 A1 A' (1) + 84 56 1.1774052614 32.0388259855 A1 A' (1) + 85 126 1.2289077973 33.4402812367 E A'' (2) + 86 57 1.2289077973 33.4402812369 E A' (1) + 87 127 1.2448910233 33.8752069265 E A'' (2) + 88 58 1.2448910233 33.8752069265 E A' (1) + 89 59 1.2815131364 34.8717452868 E A' (1) + 90 128 1.2815131364 34.8717452869 E A'' (2) + 91 129 1.2881524672 35.0524106629 A2 A'' (2) + 92 60 1.2902327399 35.1090177608 A1 A' (1) + 93 61 1.2974308146 35.3048873301 E A' (1) + 94 130 1.2974308146 35.3048873301 E A'' (2) + 95 131 1.3182920154 35.8725494634 A2 A'' (2) + 96 62 1.3282015475 36.1422015414 A1 A' (1) + 97 132 1.3538829708 36.8410285964 E A'' (2) + 98 63 1.3538829708 36.8410285965 E A' (1) + 99 133 1.4076056957 38.3028982622 E A'' (2) + 100 64 1.4076056957 38.3028982622 E A' (1) + 101 134 1.4346033407 39.0375415298 E A'' (2) + 102 65 1.4346033407 39.0375415298 E A' (1) + 103 135 1.4458803885 39.3444056029 A2 A'' (2) + 104 136 1.4810962824 40.3026787933 E A'' (2) + 105 66 1.4810962824 40.3026787934 E A' (1) + 106 67 1.5455915160 42.0576833228 A1 A' (1) + 107 137 1.5648663548 42.5821783500 E A'' (2) + 108 68 1.5648663550 42.5821783547 E A' (1) + 109 69 1.5749818589 42.8574352107 A1 A' (1) + 110 138 1.6897234393 45.9797123471 E A'' (2) + 111 70 1.6897234393 45.9797123473 E A' (1) + 112 71 1.7084456854 46.4891705644 A1 A' (1) + 113 139 1.7867083936 48.6188071228 E A'' (2) + 114 72 1.7867083936 48.6188071234 E A' (1) + 115 73 1.8070344238 49.1719065226 A1 A' (1) + 116 74 2.1029100445 57.2230914773 A1 A' (1) + 117 140 2.1070971637 57.3370287835 E A'' (2) + 118 75 2.1070971637 57.3370287836 E A' (1) + 119 76 2.1229075566 57.7672514461 A1 A' (1) + 120 141 2.1865281024 59.4984545096 E A'' (2) + 121 77 2.1865281024 59.4984545096 E A' (1) + 122 78 2.3136905444 62.9587204727 A1 A' (1) + 123 142 2.3977939222 65.2472897302 E A'' (2) + 124 79 2.3977939222 65.2472897311 E A' (1) + 125 80 2.8465061541 77.4573703092 A1 A' (1) + 126 143 2.9346616544 79.8562034283 A2 A'' (2) + 127 81 2.9358968969 79.8898160846 E A' (1) + 128 144 2.9358968969 79.8898160846 E A'' (2) + 129 82 2.9384941617 79.9604912535 E A' (1) + 130 145 2.9384941617 79.9604912535 E A'' (2) + 131 146 2.9392178609 79.9801841078 E A'' (2) + 132 83 2.9392178609 79.9801841078 E A' (1) + 133 84 2.9525771809 80.3437096885 A1 A' (1) + 134 85 3.0600266695 83.2675589177 A1 A' (1) + 135 86 3.0640381501 83.3767168550 E A' (1) + 136 147 3.0640381501 83.3767168550 E A'' (2) + 137 148 3.2318596185 87.9433711741 A2 A'' (2) + 138 87 3.2951254392 89.6649216782 E A' (1) + 139 149 3.2951254392 89.6649216783 E A'' (2) + 140 150 3.4800565900 94.6971541242 E A'' (2) + 141 88 3.4800565900 94.6971541243 E A' (1) + 142 89 3.4842971385 94.8125453162 A1 A' (1) + 143 90 3.5601197436 96.8757832921 E A' (1) + 144 151 3.5601197436 96.8757832921 E A'' (2) + 145 91 3.7350225330 101.6351301543 E A' (1) + 146 152 3.7350225330 101.6351301543 E A'' (2) + 147 92 3.8271095564 104.1409454528 A1 A' (1) + 148 153 3.8456236734 104.6447401882 E A'' (2) + 149 93 3.8456236734 104.6447401882 E A' (1) + 150 94 3.8470100044 104.6824641728 A1 A' (1) + 151 154 3.9331333292 107.0259989848 A2 A'' (2) + 152 155 4.1592233603 113.1782215022 E A'' (2) + 153 95 4.1592233603 113.1782215023 E A' (1) + 154 96 4.2898419032 116.7325327533 A1 A' (1) + 155 97 4.4940828029 122.2902101824 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.92/ 0.79 seconds. +--executable xvscf finished with status 0 in 0.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11919822 AO integrals were read. + 12752369 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 7647257 AO integrals were read. + 8130320 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 14782792 AO integrals were read. + 15823736 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3597675 1 79 1.4810963 1 + 2 -31.9276642 1 80 1.5455915 1 + 3 -27.4138504 1 81 1.5648664 1 + 4 -27.4039130 1 82 1.5749819 1 + 5 -20.6690461 1 83 1.6897234 1 + 6 -20.6659744 1 84 1.7084457 1 + 7 -20.6659740 1 85 1.7867084 1 + 8 -11.3955540 1 86 1.8070344 1 + 9 -11.3952966 1 87 2.1029100 1 + 10 -11.3952964 1 88 2.1070972 1 + 11 -4.1165410 1 89 2.1229076 1 + 12 -2.7058935 1 90 2.1865281 1 + 13 -2.6939911 1 91 2.3136905 1 + 14 -1.5060412 1 92 2.3977939 1 + 15 -1.5035041 1 93 2.8465062 1 + 16 -1.5035001 1 94 2.9358969 1 + 17 -0.8384301 1 95 2.9384942 1 + 18 -0.8064298 1 96 2.9392179 1 + 19 -0.8028655 1 97 2.9525772 1 + 20 -0.7028921 1 98 3.0600267 1 + 21 -0.6548878 1 99 3.0640382 1 + 22 -0.6411147 1 100 3.2951254 1 + 23 -0.6359591 1 101 3.4800566 1 + 24 -0.6298283 1 102 3.4842971 1 + 25 -0.6159544 1 103 3.5601197 1 + 26 -0.5996424 1 104 3.7350225 1 + 27 -0.4907672 1 105 3.8271096 1 + 28 -0.3328449 1 106 3.8456237 1 + 29 -27.4039130 2 107 3.8470100 1 + 30 -20.6659744 2 108 4.1592234 1 + 31 -11.3952966 2 109 4.2898419 1 + 32 -2.6939911 2 110 4.4940828 1 + 33 -1.5035041 2 111 0.1085513 2 + 34 -0.8064298 2 112 0.1143491 2 + 35 -0.6548878 2 113 0.1376748 2 + 36 -0.6411147 2 114 0.1542543 2 + 37 -0.6316386 2 115 0.1930025 2 + 38 -0.6298283 2 116 0.3648879 2 + 39 -0.6159544 2 117 0.3913901 2 + 40 -0.4907672 2 118 0.5380600 2 + 41 -0.3328449 2 119 0.6500345 2 + 42 0.0242145 1 120 0.7209992 2 + 43 0.0879939 1 121 0.7719254 2 + 44 0.1085513 1 122 0.7959731 2 + 45 0.1143491 1 123 0.8688205 2 + 46 0.1323907 1 124 0.9234593 2 + 47 0.1542543 1 125 1.0194716 2 + 48 0.1930025 1 126 1.2289078 2 + 49 0.2549014 1 127 1.2448910 2 + 50 0.3018167 1 128 1.2815131 2 + 51 0.3648879 1 129 1.2881525 2 + 52 0.3913901 1 130 1.2974308 2 + 53 0.3951477 1 131 1.3182920 2 + 54 0.5186519 1 132 1.3538830 2 + 55 0.5368995 1 133 1.4076057 2 + 56 0.5380600 1 134 1.4346033 2 + 57 0.6500345 1 135 1.4458804 2 + 58 0.6746533 1 136 1.4810963 2 + 59 0.7209992 1 137 1.5648664 2 + 60 0.7802884 1 138 1.6897234 2 + 61 0.7959731 1 139 1.7867084 2 + 62 0.8286913 1 140 2.1070972 2 + 63 0.8688205 1 141 2.1865281 2 + 64 0.9102739 1 142 2.3977939 2 + 65 0.9234593 1 143 2.9346617 2 + 66 0.9917087 1 144 2.9358969 2 + 67 1.0194716 1 145 2.9384942 2 + 68 1.0199576 1 146 2.9392179 2 + 69 1.1774053 1 147 3.0640382 2 + 70 1.2289078 1 148 3.2318596 2 + 71 1.2448910 1 149 3.2951254 2 + 72 1.2815131 1 150 3.4800566 2 + 73 1.2902327 1 151 3.5601197 2 + 74 1.2974308 1 152 3.7350225 2 + 75 1.3282015 1 153 3.8456237 2 + 76 1.3538830 1 154 3.9331333 2 + 77 1.4076057 1 155 4.1592234 2 + 78 1.4346033 1 +------------------------------------------------------------------------ + -261.35976750744186 -31.927664150662437 -27.413850397223900 -27.403912965442405 -20.669046117257327 -20.665974419643220 -20.665974034850155 -11.395554048374452 -11.395296639271086 -11.395296358336463 -4.1165409970939058 -2.7058935126800296 -2.6939911001252255 -1.5060411818128412 -1.5035041398038860 -1.5035000881916991 -0.83843006795315134 -0.80642978819086042 -0.80286551734027067 -0.70289206983362296 -0.65488783673869044 -0.64111474062856266 -0.63595906418697157 -0.62982827760349280 -0.61595441882986146 -0.59964237848759205 -0.49076720536879637 -0.33284490613806078 -27.403912965443119 -20.665974419642588 -11.395296639270688 -2.6939911001254124 -1.5035041398035025 -0.80642978819045164 -0.65488783673836937 -0.64111474062891827 -0.63163864028179106 -0.62982827760313764 -0.61595441882956059 -0.49076720536858576 -0.33284490613983825 2.4214461989903287E-002 8.7993893722385599E-002 0.10855126879710285 0.11434906057420027 0.13239072411312239 0.15425427238947281 0.19300247853975078 0.25490139681977225 0.30181665521114964 0.36488790836889262 0.39139008564701888 0.39514766614697805 0.51865192460979070 0.53689953310318994 0.53806001431211137 0.65003447828047178 0.67465325626637274 0.72099924630260015 0.78028837728275668 0.79597314724585988 0.82869131616031400 0.86882047981274346 0.91027386564885315 0.92345929620957290 0.99170874569858170 1.0194716080150525 1.0199575928124329 1.1774052614148383 1.2289077973493523 1.2448910233098673 1.2815131364047330 1.2902327399051545 1.2974308145635107 1.3282015474978730 1.3538829707769831 1.4076056957182268 1.4346033406679388 1.4810962824260101 1.5455915160417375 1.5648663549638191 1.5749818589030189 1.6897234393214333 1.7084456854328307 1.7867083936427852 1.8070344237863969 2.1029100445257809 2.1070971637393394 2.1229075566250852 2.1865281024115180 2.3136905444041114 2.3977939221973070 2.8465061540834862 2.9358968969070061 2.9384941617290252 2.9392178608546717 2.9525771809349988 3.0600266694896510 3.0640381501130087 3.2951254392397771 3.4800565900029659 3.4842971385368773 3.5601197435667062 3.7350225330422830 3.8271095563907740 3.8456236733699756 3.8470100043789976 4.1592233602611071 4.2898419031973845 4.4940828029481326 0.10855126879747436 0.11434906057436452 0.13767484679468256 0.15425427238813097 0.19300247853979682 0.36488790836338203 0.39139008563804917 0.53806001430222228 0.65003447823576344 0.72099924630279710 0.77192544929552664 0.79597314724519341 0.86882047980790256 0.92345929619040845 1.0194716080140274 1.2289077973415661 1.2448910233085848 1.2815131364053498 1.2881524672087934 1.2974308145637010 1.3182920153685387 1.3538829707734494 1.4076056957179000 1.4346033406675527 1.4458803885331692 1.4810962824212495 1.5648663547911441 1.6897234393137757 1.7867083936205230 2.1070971637361948 2.1865281024114238 2.3977939221640678 2.9346616544425470 2.9358968969072459 2.9384941617291784 2.9392178608539634 3.0640381501158149 3.2318596185048984 3.2951254392399387 3.4800565900022886 3.5601197435669341 3.7350225330423878 3.8456236733693503 3.9331333292237476 4.1592233602559858 + @CHECKOUT-I, Total execution time (CPU/WALL): 188.37/ 25.68 seconds. +--executable xvtran finished with status 0 in 25.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10774786 + PPPH 15378641 + PPHH 5491761 + PHPH 2842662 + PHHH 2029690 + HHHH 188885 + + TOTAL 36706425 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.17/ 4.27 seconds. +--executable xintprc finished with status 0 in 4.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.49/ 2.49 seconds. +--executable xfillfc finished with status 0 in 2.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00104 2.00104 2.00067 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98364 1.98352 1.98352 1.98340 1.96549 1.96547 1.96547 + 1.96416 1.95339 1.94255 1.94255 1.94189 1.94189 1.93979 1.93858 + 1.93858 1.93431 1.93317 1.93317 1.91662 1.90714 1.90714 1.87573 + 1.87573 0.12283 0.12283 0.10252 0.10252 0.08689 0.07811 0.07019 + 0.06765 0.06765 0.02769 0.02618 0.02618 0.02400 0.02353 0.02353 + 0.02129 0.01702 0.01702 0.01235 0.01210 0.01210 0.01170 0.01154 + 0.00934 0.00934 0.00931 0.00875 0.00875 0.00831 0.00802 0.00802 + 0.00791 0.00791 0.00788 0.00769 0.00769 0.00697 0.00686 0.00659 + 0.00659 0.00587 0.00565 0.00565 0.00520 0.00520 0.00489 0.00484 + 0.00484 0.00471 0.00471 0.00442 0.00442 0.00442 0.00430 0.00380 + 0.00380 0.00353 0.00329 0.00329 0.00314 0.00314 0.00282 0.00268 + 0.00259 0.00259 0.00241 0.00241 0.00235 0.00233 0.00222 0.00222 + 0.00204 0.00204 0.00201 0.00196 0.00196 0.00171 0.00155 0.00140 + 0.00140 0.00135 0.00131 0.00131 0.00121 0.00121 0.00117 0.00115 + 0.00112 0.00112 0.00100 0.00096 0.00092 0.00087 0.00087 0.00072 + 0.00072 0.00062 0.00062 0.00050 0.00050 0.00050 0.00046 0.00042 + 0.00042 0.00038 0.00033 0.00028 0.00021 0.00021 0.00020 0.00013 + 0.00013 0.00011 0.00007 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 441.49/ 23.80 seconds. +--executable xdens finished with status 0 in 23.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.46/ 5.24 seconds. +--executable xanti finished with status 0 in 5.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.63/ 8.36 seconds. +--executable xbcktrn finished with status 0 in 8.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3706816128 + FE#1 y -0.0000000000 + C #2 x 1.3335440446 + C #2 y 0.0000000000 + C #3 x 0.0076553038 + C #3 y 1.4446794571 + C #3 z -2.5022582204 + C #4 x 0.0038276519 + C #4 y -1.4446794571 + O #5 x -1.6911031657 + O #5 y -0.0000000000 + O #6 x -0.0164036317 + O #6 y -1.7017383066 + O #6 z 2.9474972082 + O #7 x -0.0082018158 + O #7 y 1.7017383066 + + + FE#1 0.3706816128 -0.0000000000 0.0000000000 + C #2 1.3335440446 0.0000000000 0.0000000000 + C #3 1 0.0038276519 0.7223397286 -1.2511291102 + C #3 2 0.0038276519 0.7223397286 1.2511291102 + C #4 0.0038276519 -1.4446794571 0.0000000000 + O #5 -1.6911031657 -0.0000000000 0.0000000000 + O #6 1 -0.0082018158 -0.8508691533 1.4737486041 + O #6 2 -0.0082018158 -0.8508691533 -1.4737486041 + O #7 -0.0082018158 1.7017383066 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -42.0549756745 + FE#1 y 0.0000000004 + C #2 x 4.9293521514 + C #2 y -0.0000000001 + C #3 x -8.4525497409 + C #3 y 2.5897233837 + C #3 z -4.4855324783 + C #4 x -4.2262748705 + C #4 y -2.5897233837 + O #5 x 57.6199035566 + O #5 y 0.0000000000 + O #6 x -5.2103036147 + O #6 y 54.9100184932 + O #6 z -95.1069418749 + O #7 x -2.6051518073 + O #7 y -54.9100184934 + + + FE#1 -42.0549756745 0.0000000004 0.0000000000 + C #2 4.9293521514 -0.0000000001 0.0000000000 + C #3 1 -4.2262748704 1.2948616918 -2.2427662392 + C #3 2 -4.2262748704 1.2948616918 2.2427662392 + C #4 -4.2262748705 -2.5897233837 0.0000000000 + O #5 57.6199035566 0.0000000000 0.0000000000 + O #6 1 -2.6051518073 27.4550092466 -47.5534709374 + O #6 2 -2.6051518073 27.4550092466 47.5534709374 + O #7 -2.6051518073 -54.9100184934 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.1068815507 + FE#1 y -0.0000000000 + C #2 x 0.7088023881 + C #2 y 0.0000000000 + C #3 x -0.0230040954 + C #3 y 0.7103684491 + C #3 z -1.2303942460 + C #4 x -0.0115020477 + C #4 y -0.7103684491 + O #5 x -0.7743534077 + O #5 y -0.0000000000 + O #6 x -0.0045495921 + O #6 y -0.7810436966 + O #6 z 1.3528073655 + O #7 x -0.0022747960 + O #7 y 0.7810436966 + + + FE#1 0.1068815507 -0.0000000000 0.0000000000 + C #2 0.7088023881 0.0000000000 0.0000000000 + C #3 1 -0.0115020477 0.3551842246 -0.6151971230 + C #3 2 -0.0115020477 0.3551842246 0.6151971230 + C #4 -0.0115020477 -0.7103684491 0.0000000000 + O #5 -0.7743534077 -0.0000000000 0.0000000000 + O #6 1 -0.0022747960 -0.3905218483 0.6764036827 + O #6 2 -0.0022747960 -0.3905218483 -0.6764036827 + O #7 -0.0022747960 0.7810436966 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.85068304 -4.70396789 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.63 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 22.4211871855 + FE#1 y -0.0000000004 + C #2 x 1.8906028638 + C #2 y 0.0000000001 + C #3 x 3.5099348521 + C #3 y 2.5199808093 + C #3 z -4.3647347956 + C #4 x 1.7549674262 + C #4 y -2.5199808092 + O #5 x -33.4804302666 + O #5 y -0.0000000000 + O #6 x 2.6024919593 + O #6 y -31.7827889553 + O #6 z 55.0494052770 + O #7 x 1.3012459797 + O #7 y 31.7827889556 + + + FE#1 22.4211871855 -0.0000000004 0.0000000000 + C #2 1.8906028638 0.0000000001 0.0000000000 + C #3 1 1.7549674261 1.2599904047 -2.1823673978 + C #3 2 1.7549674261 1.2599904047 2.1823673978 + C #4 1.7549674262 -2.5199808092 0.0000000000 + O #5 -33.4804302666 -0.0000000000 0.0000000000 + O #6 1 1.3012459797 -15.8913944777 27.5247026385 + O #6 2 1.3012459797 -15.8913944777 -27.5247026385 + O #7 1.3012459797 31.7827889556 0.0000000000 + + + Evaluation of 2e integral derivatives required 90.64 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0000005838 + FE#1 y -0.0000000000 + C #2 x -0.0000039054 + C #2 y -0.0000000000 + C #3 x 0.0000055615 + C #3 y -0.0000045425 + C #3 z 0.0000078679 + C #4 x 0.0000027807 + C #4 y 0.0000045425 + O #5 x -0.0000001116 + O #5 y 0.0000000000 + O #6 x -0.0000024942 + O #6 y 0.0000016915 + O #6 z -0.0000029297 + O #7 x -0.0000012471 + O #7 y -0.0000016915 + + + FE#1 -0.0000005838 -0.0000000000 0.0000000000 + C #2 -0.0000039054 -0.0000000000 0.0000000000 + C #3 1 0.0000027807 -0.0000022713 0.0000039340 + C #3 2 0.0000027807 -0.0000022713 -0.0000039340 + C #4 0.0000027807 0.0000045425 0.0000000000 + O #5 -0.0000001116 0.0000000000 0.0000000000 + O #6 1 -0.0000012471 0.0000008457 -0.0000014649 + O #6 2 -0.0000012471 0.0000008457 0.0000014649 + O #7 -0.0000012471 -0.0000016915 0.0000000000 + + + Molecular gradient norm 0.134E-04 + + Total dipole moment + ------------------- + + au Debye + + x -0.44674453 -1.13551153 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 94.24/ 56.14 seconds. +--executable xvdint finished with status 0 in 56.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 14. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000000583824484 -0.000000000000279 0.000000000000000 + -0.000003905441619 -0.000000000000118 0.000000000000000 + 0.000002780742488 -0.000002271270886 0.000003933956756 + 0.000002780742488 -0.000002271270886 -0.000003933956756 + 0.000002780742451 0.000004542543263 0.000000000000000 + -0.000000111599336 0.000000000000034 0.000000000000000 + -0.000001247120682 0.000000845738095 -0.000001464861028 + -0.000001247120682 0.000000845738095 0.000001464861028 + -0.000001247120647 -0.000001691477088 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .22930E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337602309385810 -0.000003905441617 + [rFeCE] 3.493370867850572 -0.000004633993403 + [aCAxC] 1.604624652489477 -0.000006878921258 + [rFeCE] 3.493370867850572 -0.000004633993403 + [aCAxC] 1.604624652489477 -0.000006878921258 + [dC ] 2.094395102393197 0.000000000000000 + [rFeCE] 3.493370867850572 -0.000004633993403 + [aCAxC] 1.604624652489477 -0.000006878921258 + [dnC ] -2.094395102393197 0.000000000000999 + [rFeOA] 5.530413726803109 -0.000000111599334 + [aCAxC] 1.604624652489477 -0.000006878921258 + [d0 ] 0.000000000000000 0.000000000000034 + [rFeOE] 5.680035213162393 0.000001713858795 + [aCAxO] 1.588968602433894 0.000006907936549 + [d0 ] 0.000000000000000 0.000000000000034 + [rFeOE] 5.680035213162393 0.000001713858795 + [aCAxO] 1.588968602433894 0.000006907936549 + [d0 ] -0.000000000000000 0.000000000000034 + [rFeOE] 5.680035213162393 0.000001713858795 + [aCAxO] 1.588968602433894 0.000006907936549 + [d0 ] 0.000000000000000 0.000000000000034 + 13 -1 0 **** + Hessian from cycle 13 read. + BFGS update using last two gradients and previous step. + Optimization cycle 14. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.209967 0.210731 0.003906 -0.981292 0.050436 + rFeCE 0.210731 1.620258 -0.205858 0.040872 -0.686165 + aCAxC 0.003906 -0.205858 0.914929 0.002796 0.152439 + rFeOA -0.981292 0.040872 0.002796 1.144573 0.215462 + rFeOE 0.050436 -0.686165 0.152439 0.215462 1.582861 + aCAxO -0.004832 0.208864 -0.633653 0.003026 -0.142708 + + aCAxO + rFeCA -0.004832 + rFeCE 0.208864 + aCAxC -0.633653 + rFeOA 0.003026 + rFeOE -0.142708 + aCAxO 0.564338 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.050512 0.660017 0.204833 0.073875 0.646481 + rFeCE -0.042053 -0.211704 0.686508 -0.125475 -0.282479 + aCAxC 0.597496 -0.059203 0.137765 -0.742752 0.156247 + rFeOA 0.046901 0.681805 0.227063 -0.019813 -0.623920 + rFeOE -0.012484 -0.220177 0.639745 0.349812 0.266748 + aCAxO 0.797699 -0.052143 -0.083306 0.551686 -0.132003 + + 6 + rFeCA 0.310604 + rFeCE 0.621756 + aCAxC -0.210764 + rFeOA -0.302848 + rFeOE -0.590398 + aCAxO 0.179543 + The eigenvalues of the Hessian matrix: + 0.08081 0.11189 0.99057 1.27870 2.08768 2.48728 + Gradients along Hessian eigenvectors: + 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00002. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000039054 0.0000048902 1.7661830725 1.7661879627 + rFeCE -0.0000046340 0.0000016058 1.8486122434 1.8486138492 + aCAxC -0.0000068789 0.0000153736 91.9382202903 91.9382356638 + rFeOA -0.0000001116 0.0000044958 2.9265688967 2.9265733924 + rFeOE 0.0000017139 -0.0000009783 3.0057451771 3.0057441988 + aCAxO 0.0000069079 -0.0007714351 91.0411946983 91.0404232632 +-------------------------------------------------------------------------- + Minimum force: 0.000000112 / RMS force: 0.000004738 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76618 0.00000 + C [ 3] 1.84861 2.59954 0.00000 + C [ 4] 1.84861 2.59954 3.20006 0.00000 + C [ 5] 1.84861 2.59954 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51399 3.51399 3.51399 + O [ 7] 3.00575 3.51381 1.15772 4.24233 4.24233 + O [ 8] 3.00575 3.51381 4.24233 1.15772 4.24233 + O [ 9] 3.00575 3.51381 4.24233 4.24233 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23308 0.00000 + O [ 8] 4.23308 5.20524 0.00000 + O [ 9] 4.23308 5.20524 5.20524 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCA= 1.766187962670023 +rFeCE= 1.848613849159921 +aCAxC= 91.938235663845120 +dC = 120.000000000000114 +dnC = -120.000000000000114 +rFeOA= 2.926573392448320 +d0 = 0.000000000000000 +rFeOE= 3.005744198822011 +aCAxO= 91.040423263180415 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.7105015 0.0000000 -0.0000000 + Electron density 2.6271009 0.0000000 -0.0000000 + Electron density -0.8286538 1.7456861 -3.0236170 + Electron density -0.8286538 1.7456861 3.0236170 + Electron density -0.8286538 -3.4913722 0.0000000 + Electron density 4.8199123 0.0000000 -0.0000000 + Electron density -0.8137149 2.8395487 -4.9182426 + Electron density -0.8137149 2.8395487 4.9182426 + Electron density -0.8137149 -5.6790974 0.0000000 + Field gradient -0.7105015 0.0000000 -0.0000000 + Field gradient 2.6271009 0.0000000 -0.0000000 + Field gradient -0.8286538 1.7456861 -3.0236170 + Field gradient -0.8286538 1.7456861 3.0236170 + Field gradient -0.8286538 -3.4913722 0.0000000 + Field gradient 4.8199123 0.0000000 -0.0000000 + Field gradient -0.8137149 2.8395487 -4.9182426 + Field gradient -0.8137149 2.8395487 4.9182426 + Field gradient -0.8137149 -5.6790974 0.0000000 + Potential -0.7105015 0.0000000 -0.0000000 + Potential 2.6271009 0.0000000 -0.0000000 + Potential -0.8286538 1.7456861 -3.0236170 + Potential -0.8286538 1.7456861 3.0236170 + Potential -0.8286538 -3.4913722 0.0000000 + Potential 4.8199123 0.0000000 -0.0000000 + Potential -0.8137149 2.8395487 -4.9182426 + Potential -0.8137149 2.8395487 4.9182426 + Potential -0.8137149 -5.6790974 0.0000000 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.21/ 3.42 seconds. +--executable xvprop finished with status 0 in 3.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 28 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.6518390398 Y = -0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 310.6283100039 YY = 544.3813620244 ZZ = 544.3813620244 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 5.6588521378 YY = -2.8294260689 ZZ = -2.8294260689 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -44.3763354440 YYY = 50.0247380462 ZZZ = 0.0000000000 + XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 22.1881677220 + YYZ = -0.0000000000 XZZ = 22.1881677220 YZZ = -50.0247380462 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7543619975 p**4 = -35.7996395711 Total = -9.0452775736 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.7340216250 + 3 121.6238250644 + 5 121.6238250644 + 4 121.6238250644 + 6 297.8318298656 + 7 297.8536488445 + 9 297.8536488445 + 8 297.8536488445 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 2.3675871610 YY = -1.1837935786 ZZ = -1.1837935786 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.9568464229 YY = 0.4784232114 ZZ = 0.4784232114 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.4965661400 YY = 0.0745589465 ZZ = -0.5711250865 + XY = -0.0140233897 XZ = 0.0242892235 YZ = 0.5591787754 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.4965661400 YY = 0.0745589465 ZZ = -0.5711250865 + XY = -0.0140233897 XZ = -0.0242892235 YZ = -0.5591787754 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.4965661400 YY = -0.8939671030 ZZ = 0.3974009630 + XY = 0.0280467795 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = -0.0795501617 YY = 0.0397750809 ZZ = 0.0397750809 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.4396189368 YY = -0.2632436154 ZZ = -0.1763753213 + XY = -0.0074803036 XZ = 0.0129562659 YZ = -0.0752301495 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.4396189368 YY = -0.2632436154 ZZ = -0.1763753213 + XY = -0.0074803036 XZ = -0.0129562659 YZ = 0.0752301495 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.4396189368 YY = -0.1329411743 ZZ = -0.3066777625 + XY = 0.0149606072 XZ = -0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6710095952 + 2 -14.6045037592 + 3 -14.5995016128 + 5 -14.5995016128 + 4 -14.5995016128 + 6 -22.2367857215 + 7 -22.2404639776 + 9 -22.2404639776 + 8 -22.2404639776 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.4467445317 Y = -0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 310.5161315886 YY = 542.3240135608 ZZ = 542.3240135607 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 3.7136820896 YY = -1.8568410448 ZZ = -1.8568410448 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -30.6347629431 YYY = 26.6090679666 ZZZ = 0.0000000000 + XXY = -0.0000000001 XXZ = 0.0000000000 XYY = 15.3173814716 + YYZ = -0.0000000000 XZZ = 15.3173814715 YZZ = -26.6090679665 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7549346567 p**4 = -35.8014884576 Total = -9.0465538009 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.4157899290 + 3 121.4722232401 + 5 121.4722232401 + 4 121.4722232401 + 6 297.8129671807 + 7 297.8550167864 + 9 297.8550167864 + 8 297.8550167865 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 2.9816236174 YY = -1.4908118069 ZZ = -1.4908118069 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.5612990053 YY = 0.2806495027 ZZ = 0.2806495027 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.3540389626 YY = 0.0366418300 ZZ = -0.3906807925 + XY = -0.0122243064 XZ = 0.0211731197 YZ = 0.3700722466 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.3540389626 YY = 0.0366418300 ZZ = -0.3906807925 + XY = -0.0122243064 XZ = -0.0211731197 YZ = -0.3700722466 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3540389626 YY = -0.6043421037 ZZ = 0.2503031412 + XY = 0.0244486127 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = 0.0462281524 YY = -0.0231140761 ZZ = -0.0231140761 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.3281484303 YY = -0.1705983445 ZZ = -0.1575500857 + XY = -0.0005208757 XZ = 0.0009021831 YZ = -0.0113001235 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.3281484303 YY = -0.1705983445 ZZ = -0.1575500857 + XY = -0.0005208757 XZ = -0.0009021831 YZ = 0.0113001235 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.3281484303 YY = -0.1510259564 ZZ = -0.1771224738 + XY = 0.0010417514 XZ = -0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6600599032 + 2 -14.6352428220 + 3 -14.6451393331 + 5 -14.6451393331 + 4 -14.6451393331 + 6 -22.2338923516 + 7 -22.2315081208 + 9 -22.2315081208 + 8 -22.2315081208 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99999525 + 1 S 1.99987885 + 1 S 2.01187413 + 1 S 0.19438190 + 1 S 0.02014110 + 1 S -0.01143866 + 1 P 1.99995862 + 1 P 1.99830293 + 1 P 0.40187719 + 1 P -0.45456845 + 1 P 0.11001421 + 1 P 1.99997376 + 1 P 2.00044277 + 1 P 0.07517385 + 1 P 0.50814933 + 1 P -0.11609411 + 1 P 1.99997376 + 1 P 2.00044277 + 1 P 0.07517385 + 1 P 0.50814933 + 1 P -0.11609411 + 1 D 0.15788317 + 1 D 0.02137235 + 1 D -0.02642197 + 1 D 1.84804205 + 1 D 0.00733284 + 1 D 0.00540064 + 1 D 1.84804205 + 1 D 0.00733284 + 1 D 0.00540064 + 1 D 0.75645043 + 1 D 0.01804326 + 1 D -0.01021478 + 1 D 1.43395926 + 1 D 0.02540035 + 1 D -0.00721857 + 1 D 0.75645043 + 1 D 0.01804326 + 1 D -0.01021478 + 1 F 0.00072402 + 1 F 0.00092144 + 1 F 0.00092144 + 1 F 0.00063602 + 1 F 0.00018602 + 1 F 0.00063602 + 1 F 0.00060372 + 1 F 0.00031267 + 1 F 0.00135043 + 1 F 0.00025780 + 2 S 2.00286711 + 2 S 1.68653540 + 2 S -0.10401374 + 2 P 1.21172440 + 2 P -0.23163620 + 2 P 0.65347539 + 2 P -0.10101880 + 2 P 0.65347539 + 2 P -0.10101880 + 2 D 0.02234485 + 2 D 0.06044462 + 2 D 0.06044462 + 2 D 0.00605946 + 2 D 0.00094649 + 2 D 0.00605946 + 3 S 2.00279958 + 5 S 2.00279958 + 3 S 1.68134019 + 5 S 1.68134019 + 3 S -0.11482215 + 5 S -0.11482215 + 3 P 0.62397342 + 5 P 0.62397342 + 3 P -0.07636714 + 5 P -0.07636714 + 3 P 0.82399002 + 5 P 0.82399002 + 3 P -0.13491089 + 5 P -0.13491089 + 3 P 1.07827217 + 5 P 1.07827217 + 3 P -0.20647529 + 5 P -0.20647529 + 3 D 0.00621824 + 5 D 0.00621824 + 3 D 0.01325670 + 5 D 0.01325670 + 3 D 0.03904614 + 5 D 0.03904614 + 3 D 0.02382598 + 5 D 0.02382598 + 3 D 0.03832185 + 5 D 0.03832185 + 3 D 0.03337121 + 5 D 0.03337121 + 4 S 2.00279958 + 4 S 1.68134019 + 4 S -0.11482215 + 4 P 0.62397342 + 4 P -0.07636714 + 4 P 1.20541324 + 4 P -0.24225750 + 4 P 0.69684895 + 4 P -0.09912868 + 4 D 0.00621824 + 4 D 0.05194085 + 4 D 0.00036198 + 4 D 0.02631916 + 4 D 0.06197118 + 4 D 0.00722869 + 6 S 2.00198746 + 6 S 1.85017490 + 6 S -0.08161764 + 6 P 1.52230363 + 6 P -0.15278865 + 6 P 1.51194916 + 6 P -0.01489555 + 6 P 1.51194916 + 6 P -0.01489555 + 6 D 0.00693769 + 6 D 0.00709899 + 6 D 0.00709899 + 6 D 0.00173462 + 6 D 0.00000039 + 6 D 0.00173462 + 7 S 2.00194686 + 9 S 2.00194686 + 7 S 1.85214994 + 9 S 1.85214994 + 7 S -0.08696064 + 9 S -0.08696064 + 7 P 1.45372805 + 9 P 1.45372805 + 7 P -0.01654741 + 9 P -0.01654741 + 7 P 1.55278224 + 9 P 1.55278224 + 7 P -0.04981174 + 9 P -0.04981174 + 7 P 1.53638537 + 9 P 1.53638537 + 7 P -0.11774508 + 9 P -0.11774508 + 7 D 0.00171229 + 9 D 0.00171229 + 7 D 0.00184263 + 9 D 0.00184263 + 7 D 0.00552675 + 9 D 0.00552675 + 7 D 0.00268465 + 9 D 0.00268465 + 7 D 0.00759082 + 9 D 0.00759082 + 7 D 0.00527419 + 9 D 0.00527419 + 8 S 2.00194686 + 8 S 1.85214994 + 8 S -0.08696064 + 8 P 1.45372805 + 8 P -0.01654741 + 8 P 1.52818693 + 8 P -0.15171175 + 8 P 1.56098067 + 8 P -0.01584507 + 8 D 0.00171229 + 8 D 0.00736880 + 8 D 0.00000057 + 8 D 0.00693505 + 8 D 0.00685865 + 8 D 0.00175597 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.06734131 + 2 5.82668964 + 3 5.83184003 + 5 5.83184003 + 4 5.83184003 + 6 8.15877223 + 7 8.15055891 + 9 8.15055891 + 8 8.15055891 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99999578 + 1 S 1.99988781 + 1 S 2.00839160 + 1 S 0.30262870 + 1 S 0.03323589 + 1 S -0.01050255 + 1 P 1.99996728 + 1 P 1.99828328 + 1 P 0.36713023 + 1 P -0.37536234 + 1 P 0.09322656 + 1 P 1.99998206 + 1 P 1.99857212 + 1 P 0.20473607 + 1 P 0.33394591 + 1 P -0.06092306 + 1 P 1.99998206 + 1 P 1.99857212 + 1 P 0.20473607 + 1 P 0.33394591 + 1 P -0.06092306 + 1 D 0.36140543 + 1 D 0.01454800 + 1 D -0.02059096 + 1 D 1.60754451 + 1 D 0.03430727 + 1 D 0.03870096 + 1 D 1.60754451 + 1 D 0.03430727 + 1 D 0.03870096 + 1 D 0.79826072 + 1 D 0.02212406 + 1 D -0.00081293 + 1 D 1.41581872 + 1 D 0.03697411 + 1 D 0.00866963 + 1 D 0.79826072 + 1 D 0.02212406 + 1 D -0.00081293 + 1 F 0.00134766 + 1 F 0.00274818 + 1 F 0.00274818 + 1 F 0.00272744 + 1 F 0.00343340 + 1 F 0.00272744 + 1 F 0.00165853 + 1 F 0.00290638 + 1 F 0.00360150 + 1 F 0.00142682 + 2 S 2.00335036 + 2 S 1.57982448 + 2 S -0.15175823 + 2 P 1.10878854 + 2 P -0.20970830 + 2 P 0.81085671 + 2 P -0.11390752 + 2 P 0.81085671 + 2 P -0.11390752 + 2 D 0.02367070 + 2 D 0.06087796 + 2 D 0.06087796 + 2 D 0.00820105 + 2 D 0.00456675 + 2 D 0.00820105 + 3 S 2.00333115 + 5 S 2.00333115 + 3 S 1.62876881 + 5 S 1.62876881 + 3 S -0.13612388 + 5 S -0.13612388 + 3 P 0.74651697 + 5 P 0.74651697 + 3 P -0.09195904 + 5 P -0.09195904 + 3 P 0.89465828 + 5 P 0.89465828 + 3 P -0.13483029 + 5 P -0.13483029 + 3 P 1.05555742 + 5 P 1.05555742 + 3 P -0.19392921 + 5 P -0.19392921 + 3 D 0.00860163 + 5 D 0.00860163 + 3 D 0.01581502 + 5 D 0.01581502 + 3 D 0.03937063 + 5 D 0.03937063 + 3 D 0.02305270 + 5 D 0.02305270 + 3 D 0.03877795 + 5 D 0.03877795 + 3 D 0.03232426 + 5 D 0.03232426 + 4 S 2.00333115 + 4 S 1.62876881 + 4 S -0.13612388 + 4 P 0.74651697 + 4 P -0.09195904 + 4 P 1.13600699 + 4 P -0.22347867 + 4 P 0.81420871 + 4 P -0.10528082 + 4 D 0.00860163 + 4 D 0.05114844 + 4 D 0.00403722 + 4 D 0.02773640 + 4 D 0.05722524 + 4 D 0.00919327 + 6 S 2.00213991 + 6 S 1.86358253 + 6 S -0.11814496 + 6 P 1.49955176 + 6 P -0.14146583 + 6 P 1.48981328 + 6 P -0.04147017 + 6 P 1.48981328 + 6 P -0.04147017 + 6 D 0.00884755 + 6 D 0.01045540 + 6 D 0.01045540 + 6 D 0.00407113 + 6 D 0.00371848 + 6 D 0.00407113 + 7 S 2.00209211 + 9 S 2.00209211 + 7 S 1.86694812 + 9 S 1.86694812 + 7 S -0.12507853 + 9 S -0.12507853 + 7 P 1.43811508 + 9 P 1.43811508 + 7 P -0.04866406 + 9 P -0.04866406 + 7 P 1.51321496 + 9 P 1.51321496 + 7 P -0.06711858 + 9 P -0.06711858 + 7 P 1.51708365 + 9 P 1.51708365 + 7 P -0.11673740 + 9 P -0.11673740 + 7 D 0.00401593 + 9 D 0.00401593 + 7 D 0.00536835 + 9 D 0.00536835 + 7 D 0.00871494 + 9 D 0.00871494 + 7 D 0.00506211 + 9 D 0.00506211 + 7 D 0.01073853 + 9 D 0.01073853 + 7 D 0.00742319 + 9 D 0.00742319 + 8 S 2.00209211 + 8 S 1.86694812 + 8 S -0.12507853 + 8 P 1.43811508 + 8 P -0.04866406 + 8 P 1.51901799 + 8 P -0.14154681 + 8 P 1.51128062 + 8 P -0.04230917 + 8 D 0.00401593 + 8 D 0.01038824 + 8 D 0.00369506 + 8 D 0.00879963 + 8 D 0.01034674 + 8 D 0.00407747 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.21190808 + 2 5.89079071 + 3 5.92993242 + 5 5.92993242 + 4 5.92993242 + 6 8.04396872 + 7 8.02117841 + 9 8.02117841 + 8 8.02117841 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.32/ 0.19 seconds. +--executable xprops finished with status 0 in 0.21 seconds (walltime). + The final electronic energy is -1714.949093725168723 a.u. + This computation required 16778.36 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Tue 04 Mar 2025 07:41:23 PM PST +Total of 16779 seconds elapsed for this process. diff --git a/14433/Opt/VDZ/FeCO4-C3v-S0/ZMAT b/14433/Opt/VDZ/FeCO4-C3v-S0/ZMAT new file mode 100644 index 0000000..133dd20 --- /dev/null +++ b/14433/Opt/VDZ/FeCO4-C3v-S0/ZMAT @@ -0,0 +1,43 @@ +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Opt/VDZ/FeCO5/GENBAS b/14433/Opt/VDZ/FeCO5/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Opt/VDZ/FeCO5/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/Opt/VDZ/FeCO5/Opt_FeCO5.err b/14433/Opt/VDZ/FeCO5/Opt_FeCO5.err new file mode 100644 index 0000000..69055f8 --- /dev/null +++ b/14433/Opt/VDZ/FeCO5/Opt_FeCO5.err @@ -0,0 +1,3 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/VDZ/FeCO5/Opt_FeCO5.out b/14433/Opt/VDZ/FeCO5/Opt_FeCO5.out new file mode 100644 index 0000000..8936024 --- /dev/null +++ b/14433/Opt/VDZ/FeCO5/Opt_FeCO5.out @@ -0,0 +1,3101 @@ + --invoking executable-- +/opt/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 + + node025 + Wed 05 Mar 2025 08:05:42 AM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 11 entries found in Z-matrix + Job Title : Optimization on FeCO5 + There are 9 unique internal coordinates. + Of these, 4 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 a90 + C 1 rFeCE 3 a120 2 dn90 + C 1 rFeCE 3 a120 2 d90 + C 1 rFeCA 3 a90 4 dn90 + O 1 rFeOA 3 a90 4 d90 + O 1 rFeOA 3 a90 4 dn90 + O 1 rFeOE 2 a90 3 d0 + O 1 rFeOE 2 a90 4 d0 + O 1 rFeOE 2 a90 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.8295658558 + rFeCE 1.8304279377 + a90 90.0000000000 + a120 120.0000000000 + dn90 -90.0000000000 + d90 90.0000000000 + rFeOA 2.9838000837 + rFeOE 2.9875299886 + d0 0.0000000000 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263568807 0.0263568807 0.0307118455 + Rotational constants (in MHz): + 790.1595147912 790.1595147912 920.7180943059 +******************************************************************************** + The full molecular point group is D3h . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 794.324169968254409 a.u. + *There are 4 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 4 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45737912 0.00000000 + C 6 -2.99558899 0.00000000 -1.72950411 + C 6 -0.00000000 0.00000000 3.45900822 + C 6 2.99558899 -0.00000000 -1.72950411 + C 6 -0.00000000 3.45737912 0.00000000 + O 8 -0.00000000 -5.63856615 0.00000000 + O 8 -0.00000000 5.63856615 0.00000000 + O 8 -4.88924571 -0.00000000 -2.82280733 + O 8 -0.00000000 -0.00000000 5.64561465 + O 8 4.88924571 -0.00000000 -2.82280733 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83043 2.58801 0.00000 + C [ 4] 1.83043 2.58801 3.17039 0.00000 + C [ 5] 1.83043 2.58801 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65913 2.58801 2.58801 2.58801 + O [ 7] 2.98380 1.15423 3.50050 3.50050 3.50050 + O [ 8] 2.98380 4.81337 3.50050 3.50050 3.50050 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15423 5.96760 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263568807 0.0307118455 0.0263568807 + Rotational constants (in MHz): + 790.1595147912 920.7180943059 790.1595147912 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.19/ 0.49 seconds. +--executable xjoda finished with status 0 in 0.52 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 794.3241699683 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.83/ 0.14 SECONDS. + @TWOEL-I, 4283576 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6960296 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8577160 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33119538. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 52.03/ 17.24 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.96/ 17.39 seconds. +--executable xvmol finished with status 0 in 17.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 23 10 11 4 + Beta population by irrep: 23 10 11 4 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 794.324169968254751 0.0000000000D+00 + current occupation vector + 23 10 11 4 + 23 10 11 4 + 1 -1388.920728077110653 0.9505664645D+03 + current occupation vector + 23 10 11 4 + 23 10 11 4 + 2 -1256.093590415159724 0.9134290242D+03 + current occupation vector + 21 12 11 4 + 21 12 11 4 + 3 -1384.980552247458490 0.9683702982D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1253.997169047741409 0.9728549551D+03 + current occupation vector + 22 11 11 4 + 22 11 11 4 + 5 -1383.582580278073237 0.9946327999D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1251.312683003712664 0.9963916493D+03 + current occupation vector + 23 11 10 4 + 23 11 10 4 + 7 -1383.670815039581157 0.1054079549D+04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1251.266071466603535 0.1054277972D+04 + current occupation vector + 23 11 10 4 + 23 11 10 4 + 9 -1690.202118206814703 0.1415608018D+03 + current occupation vector + 22 11 12 3 + 22 11 12 3 + 10 -1803.814749722133456 0.1204422086D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1824.734979778326306 0.2858654619D+02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1822.734824312879027 0.2711245624D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.904016273837442 0.1804631796D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.706054066026354 0.1630575232D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1825.859481318046619 0.1636135556D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1825.980055274183542 0.5882962545D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1825.984778237814226 0.7764612210D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1825.985879767240021 0.6305859234D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1825.986861683011739 0.9503901716D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1825.987259284018819 0.8017372553D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1825.987396717705451 0.4687712712D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1825.987407287347196 0.1267614832D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1825.987408799820969 0.4082269764D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1825.987409940000362 0.4277944594D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 25 -1825.987410175906916 0.1310442209D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 26 -1825.987410495127733 0.2852591781D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 27 -1825.987410697809082 0.2720224037D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 28 -1825.987410888264094 0.4054275709D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 29 -1825.987410953518975 0.2092793430D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 30 -1825.987411016554233 0.2668496983D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 31 -1825.987411042827262 0.1386475720D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 32 -1825.987411092813545 0.3572086018D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 33 -1825.987411100089048 0.8040659894D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 34 -1825.987411105472347 0.1184120687D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 35 -1825.987411106267700 0.3485719726D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 36 -1825.987411106480977 0.1204931897D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 37 -1825.987411106565105 0.6727521958D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 38 -1825.987411106583750 0.3361891208D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 39 -1825.987411106591480 0.1625681555D-04 + current occupation vector + 23 11 11 3 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-1825.987411106661057 0.1343396505D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 71 -1825.987411106661511 0.1250452186D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 72 -1825.987411106655145 0.6147020670D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 73 -1825.987411106645595 0.4808597964D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 74 -1825.987411106657873 0.4332223469D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 75 -1825.987411106649233 0.7471809838D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 76 -1825.987411106651962 0.8938361162D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 77 -1825.987411106648779 0.7729639151D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 78 -1825.987411106658783 0.2541575839D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 79 -1825.987411106649688 0.9502958420D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 80 -1825.987411106638319 0.1278173123D-08 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 81 -1825.987411106661966 0.3596536402D-09 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000384 + E(SCF)= -1825.987411106661966 0.9686407232D-10 + + + Final occupancies: + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3755073404 -7112.3891416086 A1' A1 (1) + 2 2 -31.9486350229 -869.3665567150 A1' A1 (1) + 3 118 -27.4346435329 -746.5346036156 A2'' B2 (3) + 4 3 -27.4242106587 -746.2507106767 E' A1 (1) + 5 74 -27.4242106587 -746.2507106766 E' B1 (2) + 6 119 -20.6897490808 -562.9966946877 E B2 (3) + 7 4 -20.6897480707 -562.9966672002 E A1 (1) + 8 75 -20.6650483504 -562.3245536420 B1 (2) + 9 5 -20.6650483504 -562.3245536416 A1 (1) + 10 6 -20.6650478151 -562.3245390773 A1 (1) + 11 120 -11.4136560174 -310.5813698846 E B2 (3) + 12 7 -11.4136540595 -310.5813166081 E A1 (1) + 13 76 -11.3979047469 -310.1527560238 B1 (2) + 14 8 -11.3979047469 -310.1527560235 A1 (1) + 15 9 -11.3979046788 -310.1527541728 A1 (1) + 16 10 -4.1282002643 -112.3340401443 A1' A1 (1) + 17 121 -2.7175145376 -73.9473299764 A2'' B2 (3) + 18 11 -2.7046383068 -73.5969499245 E' A1 (1) + 19 77 -2.7046383068 -73.5969499244 E' B1 (2) + 20 12 -1.5282770058 -41.5865315468 A1' A1 (1) + 21 122 -1.5281780366 -41.5838384562 A2'' B2 (3) + 22 13 -1.5046423181 -40.9433989978 A1' A1 (1) + 23 78 -1.5044699072 -40.9387074591 E' B1 (2) + 24 14 -1.5044699072 -40.9387074587 E' A1 (1) + 25 15 -0.8645320753 -23.5251137616 A1' A1 (1) + 26 123 -0.8280255523 -22.5317207679 A2'' B2 (3) + 27 79 -0.8077997918 -21.9813498448 E' B1 (2) + 28 16 -0.8077997918 -21.9813498444 E' A1 (1) + 29 17 -0.8075762920 -21.9752681056 A1' A1 (1) + 30 18 -0.7283537012 -19.8195118134 A1' A1 (1) + 31 162 -0.6681160696 -18.1803625263 E'' A2 (4) + 32 124 -0.6681160696 -18.1803625262 E'' B2 (3) + 33 125 -0.6664192438 -18.1341895474 A2'' B2 (3) + 34 80 -0.6648564868 -18.0916647692 E' B1 (2) + 35 19 -0.6648564868 -18.0916647691 E' A1 (1) + 36 20 -0.6427823863 -17.4909979553 E' A1 (1) + 37 81 -0.6427823862 -17.4909979550 E' B1 (2) + 38 82 -0.6319158498 -17.1953044648 A2' B1 (2) + 39 163 -0.6254837278 -17.0202775263 E'' A2 (4) + 40 126 -0.6254837277 -17.0202775260 E'' B2 (3) + 41 83 -0.6218497255 -16.9213912985 E' B1 (2) + 42 21 -0.6218497255 -16.9213912985 E' A1 (1) + 43 22 -0.6041853528 -16.4407192809 A1' A1 (1) + 44 127 -0.6006491038 -16.3444930536 A2'' B2 (3) + 45 128 -0.4813171617 -13.0973058230 E'' B2 (3) + 46 164 -0.4813171616 -13.0973058226 E'' A2 (4) + 47 23 -0.3438166194 -9.3557258492 E' A1 (1) + 48 84 -0.3438166193 -9.3557258476 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819438651 2.2298059315 A1' A1 (1) + 50 165 0.0916296423 2.4933693273 E'' A2 (4) + 51 129 0.0916296423 2.4933693274 E'' B2 (3) + 52 130 0.1045467967 2.8448629682 A2'' B2 (3) + 53 25 0.1100105531 2.9935393397 E' A1 (1) + 54 85 0.1100105532 2.9935393401 E' B1 (2) + 55 86 0.1336205734 3.6360006538 E' B1 (2) + 56 26 0.1336205734 3.6360006538 E' A1 (1) + 57 87 0.1380669552 3.7569928534 A2' B1 (2) + 58 131 0.1482083475 4.0329541664 A2'' B2 (3) + 59 27 0.1518514716 4.1320886125 E' A1 (1) + 60 88 0.1518514716 4.1320886132 E' B1 (2) + 61 166 0.2123079043 5.7771917831 E'' A2 (4) + 62 132 0.2123079043 5.7771917833 E'' B2 (3) + 63 28 0.2708733223 7.3708378256 A1' A1 (1) + 64 29 0.3474592986 9.4548481892 A1' A1 (1) + 65 30 0.3740655423 10.1788408876 E' A1 (1) + 66 89 0.3740655423 10.1788408880 E' B1 (2) + 67 133 0.4339319003 11.8078873099 E'' B2 (3) + 68 167 0.4339319004 11.8078873100 E'' A2 (4) + 69 134 0.4767491346 12.9730034877 A2'' B2 (3) + 70 31 0.4859822399 13.2242490568 A1' A1 (1) + 71 32 0.5358835341 14.5821323035 A1' A1 (1) + 72 33 0.5404184593 14.7055338923 E' A1 (1) + 73 90 0.5404184593 14.7055338932 E' B1 (2) + 74 135 0.6522923366 17.7497768610 A2'' B2 (3) + 75 34 0.6763114084 18.4033690315 E' A1 (1) + 76 91 0.6763114084 18.4033690316 E' B1 (2) + 77 35 0.6965783677 18.9548610305 A1' A1 (1) + 78 168 0.7005462409 19.0628323494 E'' A2 (4) + 79 136 0.7005462409 19.0628323497 E'' B2 (3) + 80 36 0.7357449303 20.0206373827 E' A1 (1) + 81 92 0.7357449303 20.0206373827 E' B1 (2) + 82 93 0.7708312036 20.9753834188 A2' B1 (2) + 83 137 0.7782360221 21.1768787717 A2'' B2 (3) + 84 37 0.8389522003 22.8290499766 A1' A1 (1) + 85 38 0.8614569074 23.4414341901 E' A1 (1) + 86 94 0.8614569074 23.4414341903 E' B1 (2) + 87 169 0.8715676140 23.7165605029 E'' A2 (4) + 88 138 0.8715676140 23.7165605030 E'' B2 (3) + 89 139 0.9008066225 24.5121943728 A2'' B2 (3) + 90 39 0.9263449563 25.2071277656 E' A1 (1) + 91 95 0.9263449563 25.2071277659 E' B1 (2) + 92 40 0.9411947866 25.6112121930 A1' A1 (1) + 93 41 0.9910482479 26.9677938406 A1' A1 (1) + 94 96 1.0143566507 27.6020477263 E' B1 (2) + 95 42 1.0143566507 27.6020477263 E' A1 (1) + 96 140 1.0173996042 27.6848507019 A2'' B2 (3) + 97 43 1.0644240525 28.9644509934 A1' A1 (1) + 98 44 1.2180589116 33.1450680462 E' A1 (1) + 99 97 1.2180589116 33.1450680464 E' B1 (2) + 100 170 1.2277092706 33.4076676651 E'' A2 (4) + 101 141 1.2277092706 33.4076676652 E'' B2 (3) + 102 142 1.2470349147 33.9335451760 A2'' B2 (3) + 103 171 1.2511444477 34.0453712547 E'' A2 (4) + 104 143 1.2511444477 34.0453712548 E'' B2 (3) + 105 45 1.2636741681 34.3863222808 E' A1 (1) + 106 98 1.2636741681 34.3863222808 E' B1 (2) + 107 99 1.2882723826 35.0556737257 A2' B1 (2) + 108 172 1.3154724729 35.7958258122 A1'' A2 (4) + 109 46 1.3247883128 36.0493227025 E' A1 (1) + 110 100 1.3247883128 36.0493227026 E' B1 (2) + 111 47 1.3349870293 36.3268438886 A1' A1 (1) + 112 173 1.3470161815 36.6541737597 E'' A2 (4) + 113 144 1.3470161815 36.6541737597 E'' B2 (3) + 114 145 1.3875477965 37.7570950762 E'' B2 (3) + 115 174 1.3875477965 37.7570950762 E'' A2 (4) + 116 101 1.4046110414 38.2214095749 E' B1 (2) + 117 48 1.4046110414 38.2214095750 E' A1 (1) + 118 102 1.4462651738 39.3548761437 A2' B1 (2) + 119 146 1.4518230850 39.5061145936 A2'' B2 (3) + 120 49 1.4861100157 40.4391094108 E' A1 (1) + 121 103 1.4861100157 40.4391094109 E' B1 (2) + 122 147 1.5016217033 40.8612038905 E'' B2 (3) + 123 175 1.5016217033 40.8612038906 E'' A2 (4) + 124 50 1.5802676536 43.0012689958 A1' A1 (1) + 125 51 1.5898997945 43.2633728755 E' A1 (1) + 126 104 1.5898997946 43.2633728778 E' B1 (2) + 127 148 1.6131092629 43.8949346199 A2'' B2 (3) + 128 176 1.7016878991 46.3052818500 E'' A2 (4) + 129 149 1.7016878991 46.3052818501 E'' B2 (3) + 130 52 1.7230200449 46.8857590482 E' A1 (1) + 131 105 1.7230200449 46.8857590487 E' B1 (2) + 132 53 1.7577868362 47.8318115355 A1' A1 (1) + 133 150 1.8191846827 49.5025318752 A2'' B2 (3) + 134 54 1.8396878828 50.0604523163 E' A1 (1) + 135 106 1.8396878828 50.0604523166 E' B1 (2) + 136 55 1.9603017423 53.3425222884 A1' A1 (1) + 137 56 2.1136825290 57.5162256829 A1' A1 (1) + 138 151 2.1311837100 57.9924570296 A2'' B2 (3) + 139 107 2.1484148950 58.4613414101 E' B1 (2) + 140 57 2.1484148950 58.4613414103 E' A1 (1) + 141 58 2.1762768281 59.2195031545 A1' A1 (1) + 142 152 2.2995183687 62.5730759671 E'' B2 (3) + 143 177 2.2995183687 62.5730759671 E'' A2 (4) + 144 59 2.4845738220 67.6086908561 A1' A1 (1) + 145 60 2.5095547178 68.2884555897 E' A1 (1) + 146 108 2.5095547178 68.2884555899 E' B1 (2) + 147 153 2.8412564071 77.3145174304 A2'' B2 (3) + 148 61 2.8921906071 78.7005074765 A1' A1 (1) + 149 178 2.9194810493 79.4431181616 E'' A2 (4) + 150 154 2.9194810493 79.4431181616 E'' B2 (3) + 151 109 2.9215523250 79.4994804400 E' B1 (2) + 152 62 2.9215523250 79.4994804400 E' A1 (1) + 153 179 2.9348372286 79.8609810438 A1'' A2 (4) + 154 110 2.9388845002 79.9711129035 E' B1 (2) + 155 63 2.9388845002 79.9711129039 E' A1 (1) + 156 155 2.9401669695 80.0060106668 E'' B2 (3) + 157 180 2.9401669695 80.0060106672 E'' A2 (4) + 158 64 2.9555144376 80.4236365056 A1' A1 (1) + 159 111 3.0731219871 83.6239006257 E' B1 (2) + 160 65 3.0731219871 83.6239006258 E' A1 (1) + 161 112 3.2291433939 87.8694589451 A2' B1 (2) + 162 181 3.2975798254 89.7317089219 E'' A2 (4) + 163 156 3.2975798254 89.7317089221 E'' B2 (3) + 164 66 3.4706779390 94.4419480570 E' A1 (1) + 165 113 3.4706779390 94.4419480571 E' B1 (2) + 166 157 3.4865147805 94.8728904209 A2'' B2 (3) + 167 158 3.4901925963 94.9729688786 E'' B2 (3) + 168 182 3.4901925963 94.9729688786 E'' A2 (4) + 169 67 3.5687324603 97.1101472296 E' A1 (1) + 170 114 3.5687324603 97.1101472298 E' B1 (2) + 171 68 3.5772174742 97.3410361962 A1' A1 (1) + 172 183 3.7794382376 102.8437429206 E'' A2 (4) + 173 159 3.7794382376 102.8437429207 E'' B2 (3) + 174 69 3.8378361080 104.4328297621 A1' A1 (1) + 175 160 3.8436699441 104.5915765115 A2'' B2 (3) + 176 115 3.8692446520 105.2874996949 E' B1 (2) + 177 70 3.8692446520 105.2874996952 E' A1 (1) + 178 116 3.9568611994 107.6716671577 A2' B1 (2) + 179 71 3.9943222821 108.6910350411 A1' A1 (1) + 180 117 4.2029210166 114.3672951837 E' B1 (2) + 181 72 4.2029210167 114.3672951842 E' A1 (1) + 182 161 4.4685759837 121.5961343432 A2'' B2 (3) + 183 73 4.5211205787 123.0259454648 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 257.89/ 17.24 seconds. +--executable xvscf finished with status 0 in 17.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283576 AO integrals were read. + 2613413 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960296 AO integrals were read. + 4784319 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298506 AO integrals were read. + 9139760 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577160 AO integrals were read. + 6547117 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5282770 1 83 0.1518515 2 + 2 -1.5046423 1 84 0.3740655 2 + 3 -1.5044699 1 85 0.5404185 2 + 4 -0.8645321 1 86 0.6763114 2 + 5 -0.8077998 1 87 0.7357449 2 + 6 -0.8075763 1 88 0.7708312 2 + 7 -0.7283537 1 89 0.8614569 2 + 8 -0.6648565 1 90 0.9263450 2 + 9 -0.6427824 1 91 1.0143567 2 + 10 -0.6218497 1 92 1.2180589 2 + 11 -0.6041854 1 93 1.2636742 2 + 12 -0.3438166 1 94 1.2882724 2 + 13 -1.5044699 2 95 1.3247883 2 + 14 -0.8077998 2 96 1.4046110 2 + 15 -0.6648565 2 97 1.4462652 2 + 16 -0.6427824 2 98 1.4861100 2 + 17 -0.6319158 2 99 1.5898998 2 + 18 -0.6218497 2 100 1.7230200 2 + 19 -0.3438166 2 101 1.8396879 2 + 20 -1.5281780 3 102 2.1484149 2 + 21 -0.8280256 3 103 2.5095547 2 + 22 -0.6681161 3 104 2.9215523 2 + 23 -0.6664192 3 105 2.9388845 2 + 24 -0.6254837 3 106 3.0731220 2 + 25 -0.6006491 3 107 3.2291434 2 + 26 -0.4813172 3 108 3.4706779 2 + 27 -0.6681161 4 109 3.5687325 2 + 28 -0.6254837 4 110 3.8692447 2 + 29 -0.4813172 4 111 3.9568612 2 + 30 0.0819439 1 112 4.2029210 2 + 31 0.1100106 1 113 0.0916296 3 + 32 0.1336206 1 114 0.1045468 3 + 33 0.1518515 1 115 0.1482083 3 + 34 0.2708733 1 116 0.2123079 3 + 35 0.3474593 1 117 0.4339319 3 + 36 0.3740655 1 118 0.4767491 3 + 37 0.4859822 1 119 0.6522923 3 + 38 0.5358835 1 120 0.7005462 3 + 39 0.5404185 1 121 0.7782360 3 + 40 0.6763114 1 122 0.8715676 3 + 41 0.6965784 1 123 0.9008066 3 + 42 0.7357449 1 124 1.0173996 3 + 43 0.8389522 1 125 1.2277093 3 + 44 0.8614569 1 126 1.2470349 3 + 45 0.9263450 1 127 1.2511444 3 + 46 0.9411948 1 128 1.3470162 3 + 47 0.9910482 1 129 1.3875478 3 + 48 1.0143567 1 130 1.4518231 3 + 49 1.0644241 1 131 1.5016217 3 + 50 1.2180589 1 132 1.6131093 3 + 51 1.2636742 1 133 1.7016879 3 + 52 1.3247883 1 134 1.8191847 3 + 53 1.3349870 1 135 2.1311837 3 + 54 1.4046110 1 136 2.2995184 3 + 55 1.4861100 1 137 2.8412564 3 + 56 1.5802677 1 138 2.9194810 3 + 57 1.5898998 1 139 2.9401670 3 + 58 1.7230200 1 140 3.2975798 3 + 59 1.7577868 1 141 3.4865148 3 + 60 1.8396879 1 142 3.4901926 3 + 61 1.9603017 1 143 3.7794382 3 + 62 2.1136825 1 144 3.8436699 3 + 63 2.1484149 1 145 4.4685760 3 + 64 2.1762768 1 146 0.0916296 4 + 65 2.4845738 1 147 0.2123079 4 + 66 2.5095547 1 148 0.4339319 4 + 67 2.8921906 1 149 0.7005462 4 + 68 2.9215523 1 150 0.8715676 4 + 69 2.9388845 1 151 1.2277093 4 + 70 2.9555144 1 152 1.2511444 4 + 71 3.0731220 1 153 1.3154725 4 + 72 3.4706779 1 154 1.3470162 4 + 73 3.5687325 1 155 1.3875478 4 + 74 3.5772175 1 156 1.5016217 4 + 75 3.8378361 1 157 1.7016879 4 + 76 3.8692447 1 158 2.2995184 4 + 77 3.9943223 1 159 2.9194810 4 + 78 4.2029210 1 160 2.9348372 4 + 79 4.5211206 1 161 2.9401670 4 + 80 0.1100106 2 162 3.2975798 4 + 81 0.1336206 2 163 3.4901926 4 + 82 0.1380670 2 164 3.7794382 4 +------------------------------------------------------------------------ + -1.5282770058203927 -1.5046423181050828 -1.5044699072053462 -0.86453207526235565 -0.80779979177544026 -0.80757629197329883 -0.72835370117170151 -0.66485648683035548 -0.64278238625910200 -0.62184972552685813 -0.60418535284565311 -0.34381661937668057 -1.5044699072183869 -0.80779979178685035 -0.66485648683345633 -0.64278238624875284 -0.63191584977685300 -0.62184972552759743 -0.34381661931995638 -1.5281780365568918 -0.82802555227430052 -0.66811606962365322 -0.66641924377291606 -0.62548372774070471 -0.60064910384524317 -0.48131716166409078 -0.66811606962689696 -0.62548372775107020 -0.48131716164832883 8.1943865134410016E-002 0.11001055314554285 0.13362057343322345 0.15185147156213544 0.27087332228910765 0.34745929856841856 0.37406554227699279 0.48598223994696521 0.53588353407714107 0.54041845929608756 0.67631140838935844 0.69657836765666736 0.73574493028723043 0.83895220030043938 0.86145690740886394 0.92634495626478242 0.94119478662886236 0.99104824786614965 1.0143566506914421 1.0644240525225968 1.2180589115592373 1.2636741680970160 1.3247883127647202 1.3349870293103603 1.4046110413849824 1.4861100156652420 1.5802676535668088 1.5898997944932065 1.7230200449207138 1.7577868362059217 1.8396878828401102 1.9603017422645972 2.1136825290148664 2.1484148950062845 2.1762768281201192 2.4845738220026852 2.5095547178146429 2.8921906071303951 2.9215523250455533 2.9388845002227000 2.9555144375921873 3.0731219870953925 3.4706779390344789 3.5687324603127224 3.5772174742219485 3.8378361080340047 3.8692446520436463 3.9943222820895676 4.2029210166566937 4.5211205787072375 0.11001055315965730 0.13362057343201630 0.13806695522088153 0.15185147158769610 0.37406554229183903 0.54041845932862465 0.67631140839291248 0.73574493028902710 0.77083120363582613 0.86145690741724767 0.92634495627712587 1.0143566506904227 1.2180589115668894 1.2636741680982617 1.2882723825679603 1.3247883127675122 1.4046110413821276 1.4462651738496199 1.4861100156661324 1.5898997945749986 1.7230200449398188 1.8396878828497041 2.1484148949985626 2.5095547178207980 2.9215523250454858 2.9388845002102983 3.0731219870911963 3.2291433939046263 3.4706779390369209 3.5687324603191035 3.8692446520354631 3.9568611994107177 4.2029210166383857 9.1629642297342787E-002 0.10454679669956971 0.14820834748300668 0.21230790432022983 0.43393190034861445 0.47674913461883339 0.65229233663232522 0.70054624086669282 0.77823602205079057 0.87156761397781179 0.90080662245109833 1.0173996042355511 1.2277092705698138 1.2470349146594801 1.2511444476861611 1.3470161814587600 1.3875477964924061 1.4518230849520952 1.5016217033072401 1.6131092629372594 1.7016878991211766 1.8191846826561291 2.1311837100345112 2.2995183687374547 2.8412564070656727 2.9194810493036689 2.9401669694906998 3.2975798254366118 3.4865147804630778 3.4901925963302496 3.7794382376265427 3.8436699440821886 4.4685759836542367 9.1629642296298330E-002 0.21230790431179550 0.43393190035320212 0.70054624085863948 0.87156761397645854 1.2277092705660693 1.2511444476819973 1.3154724729003169 1.3470161814586561 1.3875477964945377 1.5016217033136914 1.7016878991159166 2.2995183687407743 2.9194810493036614 2.9348372285912858 2.9401669695031893 3.2975798254321029 3.4901925963315432 3.7794382376244631 + @CHECKOUT-I, Total execution time (CPU/WALL): 79.40/ 11.25 seconds. +--executable xvtran finished with status 0 in 11.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614238 + PPPH 9061318 + PPHH 1937301 + PHPH 1013661 + PHHH 433436 + HHHH 24655 + + TOTAL 23084609 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.987411106662 a.u. + E2(AA) = -0.337024547246 a.u. + E2(AB) = -1.486090796968 a.u. + E2(TOT) = -2.160139891461 a.u. + Total MP2 energy = -1828.147550998123 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 83 83]-0.07476 [ 12 12 33 33]-0.07476 [ 29 29 146 146]-0.07072 +[ 26 26 113 113]-0.07072 [ 26 29 113 146]-0.06072 [ 29 26 146 113]-0.06072 +[ 19 26 83 113]-0.05876 [ 26 19 113 83]-0.05876 [ 12 29 33 146]-0.05876 +[ 29 12 146 33]-0.05876 [ 19 29 83 146]-0.05425 [ 29 19 146 83]-0.05425 +[ 12 26 33 113]-0.05425 [ 26 12 113 33]-0.05425 [ 19 12 83 33]-0.05188 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7591351501. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.65/ 2.34 seconds. +--executable xintprc finished with status 0 in 2.37 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.160139891461 a.u. + The total correlation energy is -1.700597197592 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13329491E+00. + Largest element of DIIS residual : -0.13329491E+00. + The total correlation energy is -2.130459844664 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13754235E+00. + Largest element of DIIS residual : -0.42697402E-01. + The total correlation energy is -1.940796574052 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52696030E-01. + Largest element of DIIS residual : -0.21590320E-01. + The total correlation energy is -1.945830439336 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18208386E-01. + Largest element of DIIS residual : -0.10773822E-01. + The total correlation energy is -1.971878694181 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55183104E-02. + Largest element of DIIS residual : -0.52444033E-02. + The total correlation energy is -1.972624030393 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43888816E-02. + Largest element of DIIS residual : -0.29330270E-02. + The total correlation energy is -1.972139542165 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18201087E-02. + Largest element of DIIS residual : -0.94931304E-03. + The total correlation energy is -1.973424818095 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66916755E-03. + Largest element of DIIS residual : 0.24921422E-03. + The total correlation energy is -1.973060273244 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18333362E-03. + Largest element of DIIS residual : 0.16991554E-03. + The total correlation energy is -1.972979248882 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13384377E-03. + Largest element of DIIS residual : -0.77114249E-04. + The total correlation energy is -1.973052603298 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64261020E-04. + Largest element of DIIS residual : 0.46823760E-04. + The total correlation energy is -1.973021235247 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31055210E-04. + Largest element of DIIS residual : 0.20714926E-04. + The total correlation energy is -1.973039994330 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16806791E-04. + Largest element of DIIS residual : -0.12392907E-04. + The total correlation energy is -1.973043362178 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94419421E-05. + Largest element of DIIS residual : 0.57982048E-05. + The total correlation energy is -1.973040733082 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.60979788E-05. + Largest element of DIIS residual : 0.24168965E-05. + The total correlation energy is -1.973042318878 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18350254E-05. + Largest element of DIIS residual : -0.19111589E-05. + The total correlation energy is -1.973043380078 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15775888E-05. + Largest element of DIIS residual : -0.12012882E-05. + The total correlation energy is -1.973042864104 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.88472498E-06. + Largest element of DIIS residual : -0.90201739E-06. + The total correlation energy is -1.973043482886 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.52591641E-06. + Largest element of DIIS residual : -0.42167433E-06. + The total correlation energy is -1.973043413947 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33859937E-06. + Largest element of DIIS residual : -0.28993661E-06. + The total correlation energy is -1.973043495079 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17105673E-06. + Largest element of DIIS residual : -0.12291430E-06. + The total correlation energy is -1.973043556745 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75213041E-07. + Largest element of DIIS residual : -0.69223558E-07. + The total correlation energy is -1.973043571405 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.43537482E-07. + Largest element of DIIS residual : 0.32319913E-07. + The total correlation energy is -1.973043566477 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.37496482E-07. + Largest element of DIIS residual : -0.21524216E-07. + The total correlation energy is -1.973043586109 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.23681348E-07. + Largest element of DIIS residual : -0.10332063E-07. + The total correlation energy is -1.973043573786 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.97608490E-08. + Largest element of DIIS residual : 0.58174742E-08. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.973043576209 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13390 [ 26 113 ]-0.13065 [ 29 146 ]-0.13065 +[ 11 35 ] 0.07828 [ 22 113 ]-0.07030 [ 27 146 ]-0.07030 +[ 17 82 ] 0.05106 [ 11 38 ] 0.04745 [ 9 33 ]-0.03819 +[ 16 83 ]-0.03819 [ 15 81 ]-0.03797 [ 8 32 ]-0.03797 +[ 28 147 ] 0.03689 [ 24 116 ] 0.03689 [ 23 115 ]-0.03208 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3173000885. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 146 146]-0.06094 [ 26 26 113 113]-0.06094 [ 19 19 83 83]-0.05362 +[ 12 12 33 33]-0.05362 [ 29 26 146 113]-0.04167 [ 26 29 113 146]-0.04167 +[ 26 11 113 34] 0.04008 [ 11 26 34 113] 0.04008 [ 29 11 146 34] 0.04008 +[ 11 29 34 146] 0.04008 [ 26 19 113 83]-0.03528 [ 19 26 83 113]-0.03528 +[ 29 12 146 33]-0.03528 [ 12 29 33 146]-0.03528 [ 12 12 33 31]-0.03319 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7374881954. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.160139891461 -1828.147550998123 DIIS + 1 -1.700597197592 -1827.688008304254 DIIS + 2 -2.130459844664 -1828.117870951326 DIIS + 3 -1.940796574052 -1827.928207680714 DIIS + 4 -1.945830439336 -1827.933241545998 DIIS + 5 -1.971878694181 -1827.959289800843 DIIS + 6 -1.972624030393 -1827.960035137055 DIIS + 7 -1.972139542165 -1827.959550648827 DIIS + 8 -1.973424818095 -1827.960835924757 DIIS + 9 -1.973060273244 -1827.960471379906 DIIS + 10 -1.972979248882 -1827.960390355544 DIIS + 11 -1.973052603298 -1827.960463709960 DIIS + 12 -1.973021235247 -1827.960432341909 DIIS + 13 -1.973039994330 -1827.960451100992 DIIS + 14 -1.973043362178 -1827.960454468840 DIIS + 15 -1.973040733082 -1827.960451839744 DIIS + 16 -1.973042318878 -1827.960453425540 DIIS + 17 -1.973043380078 -1827.960454486740 DIIS + 18 -1.973042864104 -1827.960453970766 DIIS + 19 -1.973043482886 -1827.960454589548 DIIS + 20 -1.973043413947 -1827.960454520609 DIIS + 21 -1.973043495079 -1827.960454601741 DIIS + 22 -1.973043556745 -1827.960454663407 DIIS + 23 -1.973043571405 -1827.960454678067 DIIS + 24 -1.973043566477 -1827.960454673139 DIIS + 25 -1.973043586109 -1827.960454692771 DIIS + 26 -1.973043576209 -1827.960454682871 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960454682871 + E(CCSD + T(CCSD)) = -1828.117258097267 + E(CCSD(T)) = -1828.078580129011 + @CHECKOUT-I, Total execution time (CPU/WALL): 38342.93/ 1213.13 seconds. +--executable xvcc finished with status 0 in 1213.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77739162E-01. + Largest element of DIIS residual : 0.77739162E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.72453650E-01. + Largest element of DIIS residual : 0.10219853E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11130272E-01. + Largest element of DIIS residual : 0.27652303E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23657728E-02. + Largest element of DIIS residual : -0.17832891E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14602342E-02. + Largest element of DIIS residual : 0.79117821E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.77365733E-03. + Largest element of DIIS residual : 0.56791175E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.39024613E-03. + Largest element of DIIS residual : 0.30929346E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20716331E-03. + Largest element of DIIS residual : 0.12628174E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11824740E-03. + Largest element of DIIS residual : 0.87109816E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34368472E-04. + Largest element of DIIS residual : 0.21678381E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27160598E-04. + Largest element of DIIS residual : 0.10568809E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10647889E-04. + Largest element of DIIS residual : 0.46612406E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.45524895E-05. + Largest element of DIIS residual : 0.25185285E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24142054E-05. + Largest element of DIIS residual : -0.17629731E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13978637E-05. + Largest element of DIIS residual : 0.11211611E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.85384656E-06. + Largest element of DIIS residual : 0.56048122E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.37355132E-06. + Largest element of DIIS residual : 0.36975887E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32846501E-06. + Largest element of DIIS residual : 0.23911951E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11663555E-06. + Largest element of DIIS residual : -0.66206263E-07. + Convergence information after 20 iterations: + Largest element of residual vector : 0.99043696E-07. + Largest element of DIIS residual : 0.40769733E-07. + Convergence information after 21 iterations: + Largest element of residual vector : 0.16803375E-07. + Largest element of DIIS residual : 0.12573230E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.15402621E-07. + Largest element of DIIS residual : 0.50635479E-08. + Amplitude equations converged in 22 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1888.67/ 63.39 seconds. +--executable xlambda finished with status 0 in 63.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.15 seconds. +--executable xprepfc2f finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.987411106661966 0.0000000000D+00 + + + calling reload -9012307489130 -9012307489313 -9012307450707 -9012307417218 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000398 + E(SCF)= -1825.987411106661966 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3755073404 -7112.3891416086 A1' A1 (1) + 2 2 -31.9486350229 -869.3665567150 A1' A1 (1) + 3 118 -27.4346435329 -746.5346036156 A2'' B2 (3) + 4 3 -27.4242106587 -746.2507106767 E' A1 (1) + 5 74 -27.4242106587 -746.2507106766 E' B1 (2) + 6 119 -20.6897490808 -562.9966946877 E B2 (3) + 7 4 -20.6897480707 -562.9966672002 E A1 (1) + 8 75 -20.6650483504 -562.3245536420 B1 (2) + 9 5 -20.6650483504 -562.3245536416 A1 (1) + 10 6 -20.6650478151 -562.3245390773 A1 (1) + 11 120 -11.4136560174 -310.5813698846 E B2 (3) + 12 7 -11.4136540595 -310.5813166081 E A1 (1) + 13 76 -11.3979047469 -310.1527560238 B1 (2) + 14 8 -11.3979047469 -310.1527560235 A1 (1) + 15 9 -11.3979046788 -310.1527541728 A1 (1) + 16 10 -4.1282002643 -112.3340401443 A1' A1 (1) + 17 121 -2.7175145376 -73.9473299764 A2'' B2 (3) + 18 11 -2.7046383068 -73.5969499245 E' A1 (1) + 19 77 -2.7046383068 -73.5969499244 E' B1 (2) + 20 12 -1.5282770058 -41.5865315468 A1' A1 (1) + 21 122 -1.5281780366 -41.5838384562 A2'' B2 (3) + 22 13 -1.5046423181 -40.9433989978 A1' A1 (1) + 23 78 -1.5044699072 -40.9387074591 E' B1 (2) + 24 14 -1.5044699072 -40.9387074587 E' A1 (1) + 25 15 -0.8645320753 -23.5251137616 A1' A1 (1) + 26 123 -0.8280255523 -22.5317207679 A2'' B2 (3) + 27 79 -0.8077997918 -21.9813498448 E' B1 (2) + 28 16 -0.8077997918 -21.9813498444 E' A1 (1) + 29 17 -0.8075762920 -21.9752681056 A1' A1 (1) + 30 18 -0.7283537012 -19.8195118134 A1' A1 (1) + 31 162 -0.6681160696 -18.1803625263 E'' A2 (4) + 32 124 -0.6681160696 -18.1803625262 E'' B2 (3) + 33 125 -0.6664192438 -18.1341895474 A2'' B2 (3) + 34 80 -0.6648564868 -18.0916647692 E' B1 (2) + 35 19 -0.6648564868 -18.0916647691 E' A1 (1) + 36 20 -0.6427823863 -17.4909979553 E' A1 (1) + 37 81 -0.6427823862 -17.4909979550 E' B1 (2) + 38 82 -0.6319158498 -17.1953044648 A2' B1 (2) + 39 163 -0.6254837278 -17.0202775263 E'' A2 (4) + 40 126 -0.6254837277 -17.0202775260 E'' B2 (3) + 41 83 -0.6218497255 -16.9213912985 E' B1 (2) + 42 21 -0.6218497255 -16.9213912985 E' A1 (1) + 43 22 -0.6041853528 -16.4407192809 A1' A1 (1) + 44 127 -0.6006491038 -16.3444930536 A2'' B2 (3) + 45 128 -0.4813171617 -13.0973058230 E'' B2 (3) + 46 164 -0.4813171616 -13.0973058226 E'' A2 (4) + 47 23 -0.3438166194 -9.3557258492 E' A1 (1) + 48 84 -0.3438166193 -9.3557258476 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819438651 2.2298059315 A1' A1 (1) + 50 165 0.0916296423 2.4933693273 E'' A2 (4) + 51 129 0.0916296423 2.4933693274 E'' B2 (3) + 52 130 0.1045467967 2.8448629682 A2'' B2 (3) + 53 25 0.1100105531 2.9935393397 E' A1 (1) + 54 85 0.1100105532 2.9935393401 E' B1 (2) + 55 86 0.1336205734 3.6360006538 E' B1 (2) + 56 26 0.1336205734 3.6360006538 E' A1 (1) + 57 87 0.1380669552 3.7569928534 A2' B1 (2) + 58 131 0.1482083475 4.0329541664 A2'' B2 (3) + 59 27 0.1518514716 4.1320886125 E' A1 (1) + 60 88 0.1518514716 4.1320886132 E' B1 (2) + 61 166 0.2123079043 5.7771917831 E'' A2 (4) + 62 132 0.2123079043 5.7771917833 E'' B2 (3) + 63 28 0.2708733223 7.3708378256 A1' A1 (1) + 64 29 0.3474592986 9.4548481892 A1' A1 (1) + 65 30 0.3740655423 10.1788408876 E' A1 (1) + 66 89 0.3740655423 10.1788408880 E' B1 (2) + 67 133 0.4339319003 11.8078873099 E'' B2 (3) + 68 167 0.4339319004 11.8078873100 E'' A2 (4) + 69 134 0.4767491346 12.9730034877 A2'' B2 (3) + 70 31 0.4859822399 13.2242490568 A1' A1 (1) + 71 32 0.5358835341 14.5821323035 A1' A1 (1) + 72 33 0.5404184593 14.7055338923 E' A1 (1) + 73 90 0.5404184593 14.7055338932 E' B1 (2) + 74 135 0.6522923366 17.7497768610 A2'' B2 (3) + 75 34 0.6763114084 18.4033690315 E' A1 (1) + 76 91 0.6763114084 18.4033690316 E' B1 (2) + 77 35 0.6965783677 18.9548610305 A1' A1 (1) + 78 168 0.7005462409 19.0628323494 E'' A2 (4) + 79 136 0.7005462409 19.0628323497 E'' B2 (3) + 80 36 0.7357449303 20.0206373827 E' A1 (1) + 81 92 0.7357449303 20.0206373827 E' B1 (2) + 82 93 0.7708312036 20.9753834188 A2' B1 (2) + 83 137 0.7782360221 21.1768787717 A2'' B2 (3) + 84 37 0.8389522003 22.8290499766 A1' A1 (1) + 85 38 0.8614569074 23.4414341901 E' A1 (1) + 86 94 0.8614569074 23.4414341903 E' B1 (2) + 87 169 0.8715676140 23.7165605029 E'' A2 (4) + 88 138 0.8715676140 23.7165605030 E'' B2 (3) + 89 139 0.9008066225 24.5121943728 A2'' B2 (3) + 90 39 0.9263449563 25.2071277656 E' A1 (1) + 91 95 0.9263449563 25.2071277659 E' B1 (2) + 92 40 0.9411947866 25.6112121930 A1' A1 (1) + 93 41 0.9910482479 26.9677938406 A1' A1 (1) + 94 96 1.0143566507 27.6020477263 E' B1 (2) + 95 42 1.0143566507 27.6020477263 E' A1 (1) + 96 140 1.0173996042 27.6848507019 A2'' B2 (3) + 97 43 1.0644240525 28.9644509934 A1' A1 (1) + 98 44 1.2180589116 33.1450680462 E' A1 (1) + 99 97 1.2180589116 33.1450680464 E' B1 (2) + 100 170 1.2277092706 33.4076676651 E'' A2 (4) + 101 141 1.2277092706 33.4076676652 E'' B2 (3) + 102 142 1.2470349147 33.9335451760 A2'' B2 (3) + 103 171 1.2511444477 34.0453712547 E'' A2 (4) + 104 143 1.2511444477 34.0453712548 E'' B2 (3) + 105 45 1.2636741681 34.3863222808 E' A1 (1) + 106 98 1.2636741681 34.3863222808 E' B1 (2) + 107 99 1.2882723826 35.0556737257 A2' B1 (2) + 108 172 1.3154724729 35.7958258122 A1'' A2 (4) + 109 46 1.3247883128 36.0493227025 E' A1 (1) + 110 100 1.3247883128 36.0493227026 E' B1 (2) + 111 47 1.3349870293 36.3268438886 A1' A1 (1) + 112 173 1.3470161815 36.6541737597 E'' A2 (4) + 113 144 1.3470161815 36.6541737597 E'' B2 (3) + 114 145 1.3875477965 37.7570950762 E'' B2 (3) + 115 174 1.3875477965 37.7570950762 E'' A2 (4) + 116 101 1.4046110414 38.2214095749 E' B1 (2) + 117 48 1.4046110414 38.2214095750 E' A1 (1) + 118 102 1.4462651738 39.3548761437 A2' B1 (2) + 119 146 1.4518230850 39.5061145936 A2'' B2 (3) + 120 49 1.4861100157 40.4391094108 E' A1 (1) + 121 103 1.4861100157 40.4391094109 E' B1 (2) + 122 147 1.5016217033 40.8612038905 E'' B2 (3) + 123 175 1.5016217033 40.8612038906 E'' A2 (4) + 124 50 1.5802676536 43.0012689958 A1' A1 (1) + 125 51 1.5898997945 43.2633728755 E' A1 (1) + 126 104 1.5898997946 43.2633728778 E' B1 (2) + 127 148 1.6131092629 43.8949346199 A2'' B2 (3) + 128 176 1.7016878991 46.3052818500 E'' A2 (4) + 129 149 1.7016878991 46.3052818501 E'' B2 (3) + 130 52 1.7230200449 46.8857590482 E' A1 (1) + 131 105 1.7230200449 46.8857590487 E' B1 (2) + 132 53 1.7577868362 47.8318115355 A1' A1 (1) + 133 150 1.8191846827 49.5025318752 A2'' B2 (3) + 134 54 1.8396878828 50.0604523163 E' A1 (1) + 135 106 1.8396878828 50.0604523166 E' B1 (2) + 136 55 1.9603017423 53.3425222884 A1' A1 (1) + 137 56 2.1136825290 57.5162256829 A1' A1 (1) + 138 151 2.1311837100 57.9924570296 A2'' B2 (3) + 139 107 2.1484148950 58.4613414101 E' B1 (2) + 140 57 2.1484148950 58.4613414103 E' A1 (1) + 141 58 2.1762768281 59.2195031545 A1' A1 (1) + 142 152 2.2995183687 62.5730759671 E'' B2 (3) + 143 177 2.2995183687 62.5730759671 E'' A2 (4) + 144 59 2.4845738220 67.6086908561 A1' A1 (1) + 145 60 2.5095547178 68.2884555897 E' A1 (1) + 146 108 2.5095547178 68.2884555899 E' B1 (2) + 147 153 2.8412564071 77.3145174304 A2'' B2 (3) + 148 61 2.8921906071 78.7005074765 A1' A1 (1) + 149 178 2.9194810493 79.4431181616 E'' A2 (4) + 150 154 2.9194810493 79.4431181616 E'' B2 (3) + 151 109 2.9215523250 79.4994804400 E' B1 (2) + 152 62 2.9215523250 79.4994804400 E' A1 (1) + 153 179 2.9348372286 79.8609810438 A1'' A2 (4) + 154 110 2.9388845002 79.9711129035 E' B1 (2) + 155 63 2.9388845002 79.9711129039 E' A1 (1) + 156 155 2.9401669695 80.0060106668 E'' B2 (3) + 157 180 2.9401669695 80.0060106672 E'' A2 (4) + 158 64 2.9555144376 80.4236365056 A1' A1 (1) + 159 111 3.0731219871 83.6239006257 E' B1 (2) + 160 65 3.0731219871 83.6239006258 E' A1 (1) + 161 112 3.2291433939 87.8694589451 A2' B1 (2) + 162 181 3.2975798254 89.7317089219 E'' A2 (4) + 163 156 3.2975798254 89.7317089221 E'' B2 (3) + 164 66 3.4706779390 94.4419480570 E' A1 (1) + 165 113 3.4706779390 94.4419480571 E' B1 (2) + 166 157 3.4865147805 94.8728904209 A2'' B2 (3) + 167 158 3.4901925963 94.9729688786 E'' B2 (3) + 168 182 3.4901925963 94.9729688786 E'' A2 (4) + 169 67 3.5687324603 97.1101472296 E' A1 (1) + 170 114 3.5687324603 97.1101472298 E' B1 (2) + 171 68 3.5772174742 97.3410361962 A1' A1 (1) + 172 183 3.7794382376 102.8437429206 E'' A2 (4) + 173 159 3.7794382376 102.8437429207 E'' B2 (3) + 174 69 3.8378361080 104.4328297621 A1' A1 (1) + 175 160 3.8436699441 104.5915765115 A2'' B2 (3) + 176 115 3.8692446520 105.2874996949 E' B1 (2) + 177 70 3.8692446520 105.2874996952 E' A1 (1) + 178 116 3.9568611994 107.6716671577 A2' B1 (2) + 179 71 3.9943222821 108.6910350411 A1' A1 (1) + 180 117 4.2029210166 114.3672951837 E' B1 (2) + 181 72 4.2029210167 114.3672951842 E' A1 (1) + 182 161 4.4685759837 121.5961343432 A2'' B2 (3) + 183 73 4.5211205787 123.0259454648 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.27/ 0.70 seconds. +--executable xvscf finished with status 0 in 0.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283576 AO integrals were read. + 4657679 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960296 AO integrals were read. + 7507622 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298506 AO integrals were read. + 14415492 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577160 AO integrals were read. + 9325878 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3755073 1 93 3.5772175 1 + 2 -31.9486350 1 94 3.8378361 1 + 3 -27.4242107 1 95 3.8692447 1 + 4 -20.6897481 1 96 3.9943223 1 + 5 -20.6650484 1 97 4.2029210 1 + 6 -20.6650478 1 98 4.5211206 1 + 7 -11.4136541 1 99 0.1100106 2 + 8 -11.3979047 1 100 0.1336206 2 + 9 -11.3979047 1 101 0.1380670 2 + 10 -4.1282003 1 102 0.1518515 2 + 11 -2.7046383 1 103 0.3740655 2 + 12 -1.5282770 1 104 0.5404185 2 + 13 -1.5046423 1 105 0.6763114 2 + 14 -1.5044699 1 106 0.7357449 2 + 15 -0.8645321 1 107 0.7708312 2 + 16 -0.8077998 1 108 0.8614569 2 + 17 -0.8075763 1 109 0.9263450 2 + 18 -0.7283537 1 110 1.0143567 2 + 19 -0.6648565 1 111 1.2180589 2 + 20 -0.6427824 1 112 1.2636742 2 + 21 -0.6218497 1 113 1.2882724 2 + 22 -0.6041854 1 114 1.3247883 2 + 23 -0.3438166 1 115 1.4046110 2 + 24 -27.4242107 2 116 1.4462652 2 + 25 -20.6650484 2 117 1.4861100 2 + 26 -11.3979047 2 118 1.5898998 2 + 27 -2.7046383 2 119 1.7230200 2 + 28 -1.5044699 2 120 1.8396879 2 + 29 -0.8077998 2 121 2.1484149 2 + 30 -0.6648565 2 122 2.5095547 2 + 31 -0.6427824 2 123 2.9215523 2 + 32 -0.6319158 2 124 2.9388845 2 + 33 -0.6218497 2 125 3.0731220 2 + 34 -0.3438166 2 126 3.2291434 2 + 35 -27.4346435 3 127 3.4706779 2 + 36 -20.6897491 3 128 3.5687325 2 + 37 -11.4136560 3 129 3.8692447 2 + 38 -2.7175145 3 130 3.9568612 2 + 39 -1.5281780 3 131 4.2029210 2 + 40 -0.8280256 3 132 0.0916296 3 + 41 -0.6681161 3 133 0.1045468 3 + 42 -0.6664192 3 134 0.1482083 3 + 43 -0.6254837 3 135 0.2123079 3 + 44 -0.6006491 3 136 0.4339319 3 + 45 -0.4813172 3 137 0.4767491 3 + 46 -0.6681161 4 138 0.6522923 3 + 47 -0.6254837 4 139 0.7005462 3 + 48 -0.4813172 4 140 0.7782360 3 + 49 0.0819439 1 141 0.8715676 3 + 50 0.1100106 1 142 0.9008066 3 + 51 0.1336206 1 143 1.0173996 3 + 52 0.1518515 1 144 1.2277093 3 + 53 0.2708733 1 145 1.2470349 3 + 54 0.3474593 1 146 1.2511444 3 + 55 0.3740655 1 147 1.3470162 3 + 56 0.4859822 1 148 1.3875478 3 + 57 0.5358835 1 149 1.4518231 3 + 58 0.5404185 1 150 1.5016217 3 + 59 0.6763114 1 151 1.6131093 3 + 60 0.6965784 1 152 1.7016879 3 + 61 0.7357449 1 153 1.8191847 3 + 62 0.8389522 1 154 2.1311837 3 + 63 0.8614569 1 155 2.2995184 3 + 64 0.9263450 1 156 2.8412564 3 + 65 0.9411948 1 157 2.9194810 3 + 66 0.9910482 1 158 2.9401670 3 + 67 1.0143567 1 159 3.2975798 3 + 68 1.0644241 1 160 3.4865148 3 + 69 1.2180589 1 161 3.4901926 3 + 70 1.2636742 1 162 3.7794382 3 + 71 1.3247883 1 163 3.8436699 3 + 72 1.3349870 1 164 4.4685760 3 + 73 1.4046110 1 165 0.0916296 4 + 74 1.4861100 1 166 0.2123079 4 + 75 1.5802677 1 167 0.4339319 4 + 76 1.5898998 1 168 0.7005462 4 + 77 1.7230200 1 169 0.8715676 4 + 78 1.7577868 1 170 1.2277093 4 + 79 1.8396879 1 171 1.2511444 4 + 80 1.9603017 1 172 1.3154725 4 + 81 2.1136825 1 173 1.3470162 4 + 82 2.1484149 1 174 1.3875478 4 + 83 2.1762768 1 175 1.5016217 4 + 84 2.4845738 1 176 1.7016879 4 + 85 2.5095547 1 177 2.2995184 4 + 86 2.8921906 1 178 2.9194810 4 + 87 2.9215523 1 179 2.9348372 4 + 88 2.9388845 1 180 2.9401670 4 + 89 2.9555144 1 181 3.2975798 4 + 90 3.0731220 1 182 3.4901926 4 + 91 3.4706779 1 183 3.7794382 4 + 92 3.5687325 1 +------------------------------------------------------------------------ + -261.37550734037995 -31.948635022906231 -27.424210658714799 -20.689748070662787 -20.665048350375045 -20.665047815146192 -11.413654059501148 -11.397904746858815 -11.397904678848432 -4.1282002643177824 -2.7046383067928499 -1.5282770058203927 -1.5046423181050828 -1.5044699072053462 -0.86453207526235565 -0.80779979177544026 -0.80757629197329883 -0.72835370117170151 -0.66485648683035548 -0.64278238625910200 -0.62184972552685813 -0.60418535284565311 -0.34381661937668057 -27.424210658713520 -20.665048350389725 -11.397904746871973 -2.7046383067921989 -1.5044699072183869 -0.80779979178685035 -0.66485648683345633 -0.64278238624875284 -0.63191584977685300 -0.62184972552759743 -0.34381661931995638 -27.434643532882149 -20.689749080808397 -11.413656017379793 -2.7175145375511862 -1.5281780365568918 -0.82802555227430052 -0.66811606962365322 -0.66641924377291606 -0.62548372774070471 -0.60064910384524317 -0.48131716166409078 -0.66811606962689696 -0.62548372775107020 -0.48131716164832883 8.1943865134410016E-002 0.11001055314554285 0.13362057343322345 0.15185147156213544 0.27087332228910765 0.34745929856841856 0.37406554227699279 0.48598223994696521 0.53588353407714107 0.54041845929608756 0.67631140838935844 0.69657836765666736 0.73574493028723043 0.83895220030043938 0.86145690740886394 0.92634495626478242 0.94119478662886236 0.99104824786614965 1.0143566506914421 1.0644240525225968 1.2180589115592373 1.2636741680970160 1.3247883127647202 1.3349870293103603 1.4046110413849824 1.4861100156652420 1.5802676535668088 1.5898997944932065 1.7230200449207138 1.7577868362059217 1.8396878828401102 1.9603017422645972 2.1136825290148664 2.1484148950062845 2.1762768281201192 2.4845738220026852 2.5095547178146429 2.8921906071303951 2.9215523250455533 2.9388845002227000 2.9555144375921873 3.0731219870953925 3.4706779390344789 3.5687324603127224 3.5772174742219485 3.8378361080340047 3.8692446520436463 3.9943222820895676 4.2029210166566937 4.5211205787072375 0.11001055315965730 0.13362057343201630 0.13806695522088153 0.15185147158769610 0.37406554229183903 0.54041845932862465 0.67631140839291248 0.73574493028902710 0.77083120363582613 0.86145690741724767 0.92634495627712587 1.0143566506904227 1.2180589115668894 1.2636741680982617 1.2882723825679603 1.3247883127675122 1.4046110413821276 1.4462651738496199 1.4861100156661324 1.5898997945749986 1.7230200449398188 1.8396878828497041 2.1484148949985626 2.5095547178207980 2.9215523250454858 2.9388845002102983 3.0731219870911963 3.2291433939046263 3.4706779390369209 3.5687324603191035 3.8692446520354631 3.9568611994107177 4.2029210166383857 9.1629642297342787E-002 0.10454679669956971 0.14820834748300668 0.21230790432022983 0.43393190034861445 0.47674913461883339 0.65229233663232522 0.70054624086669282 0.77823602205079057 0.87156761397781179 0.90080662245109833 1.0173996042355511 1.2277092705698138 1.2470349146594801 1.2511444476861611 1.3470161814587600 1.3875477964924061 1.4518230849520952 1.5016217033072401 1.6131092629372594 1.7016878991211766 1.8191846826561291 2.1311837100345112 2.2995183687374547 2.8412564070656727 2.9194810493036689 2.9401669694906998 3.2975798254366118 3.4865147804630778 3.4901925963302496 3.7794382376265427 3.8436699440821886 4.4685759836542367 9.1629642296298330E-002 0.21230790431179550 0.43393190035320212 0.70054624085863948 0.87156761397645854 1.2277092705660693 1.2511444476819973 1.3154724729003169 1.3470161814586561 1.3875477964945377 1.5016217033136914 1.7016878991159166 2.2995183687407743 2.9194810493036614 2.9348372285912858 2.9401669695031893 3.2975798254321029 3.4901925963315432 3.7794382376244631 + @CHECKOUT-I, Total execution time (CPU/WALL): 104.78/ 13.51 seconds. +--executable xvtran finished with status 0 in 13.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614238 + PPPH 15040211 + PPHH 5342937 + PHPH 2757284 + PHHH 1966976 + HHHH 185025 + + TOTAL 35906671 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.76/ 3.26 seconds. +--executable xintprc finished with status 0 in 3.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.92/ 1.92 seconds. +--executable xfillfc finished with status 0 in 1.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00137 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98371 1.98352 1.98352 1.98352 1.98342 + 1.96562 1.96524 1.96524 1.96520 1.96474 1.95747 1.94193 1.94193 + 1.94151 1.94115 1.94115 1.94018 1.94018 1.93903 1.93444 1.93444 + 1.93429 1.93429 1.93115 1.91790 1.90165 1.90165 1.87962 1.87962 + 0.11984 0.11984 0.10689 0.10689 0.07852 0.07782 0.07460 0.07398 + 0.07398 0.06358 0.06358 0.02748 0.02606 0.02606 0.02568 0.02384 + 0.02251 0.02251 0.01977 0.01687 0.01687 0.01492 0.01215 0.01215 + 0.01174 0.01168 0.01145 0.01032 0.01032 0.00929 0.00876 0.00876 + 0.00829 0.00826 0.00819 0.00819 0.00801 0.00801 0.00792 0.00792 + 0.00760 0.00760 0.00719 0.00719 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00491 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00124 0.00124 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00006 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 391.69/ 18.34 seconds. +--executable xdens finished with status 0 in 18.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.66/ 4.44 seconds. +--executable xanti finished with status 0 in 4.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 69.97/ 3.25 seconds. +--executable xbcktrn finished with status 0 in 3.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9036415045 + C #2 z 0.0000000000 + C #3 x -2.4891167265 + C #3 z -1.4370922121 + C #4 z 1.4370922121 + O #5 y 3.4532129830 + O #5 z -0.0000000000 + O #6 x 2.9582613851 + O #6 z 1.7079530070 + O #7 z -1.7079530070 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4518207522 0.0000000000 + C #2 2 0.0000000000 1.4518207522 0.0000000000 + C #3 1 -1.2445583632 0.0000000000 -0.7185461060 + C #3 2 1.2445583632 0.0000000000 -0.7185461060 + C #4 0.0000000000 0.0000000000 1.4370922121 + O #5 1 0.0000000000 1.7266064915 -0.0000000000 + O #5 2 0.0000000000 -1.7266064915 -0.0000000000 + O #6 1 1.4791306925 0.0000000000 0.8539765035 + O #6 2 -1.4791306925 0.0000000000 0.8539765035 + O #7 0.0000000000 0.0000000000 -1.7079530070 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000007 + C #2 y -6.0645211637 + C #2 z -0.0000000002 + C #3 x -8.0183046875 + C #3 z -4.6293703704 + C #4 z 4.6293703698 + O #5 y -121.8359369810 + O #5 z 0.0000000000 + O #6 x -104.0579480286 + O #6 z -60.0778843056 + O #7 z 60.0778843057 + + + FE#1 0.0000000000 0.0000000000 0.0000000007 + C #2 1 0.0000000000 -3.0322605818 -0.0000000001 + C #2 2 0.0000000000 3.0322605818 -0.0000000001 + C #3 1 -4.0091523438 0.0000000000 -2.3146851852 + C #3 2 4.0091523438 0.0000000000 -2.3146851852 + C #4 0.0000000000 0.0000000000 4.6293703698 + O #5 1 0.0000000000 -60.9179684905 0.0000000000 + O #5 2 0.0000000000 60.9179684905 0.0000000000 + O #6 1 -52.0289740143 0.0000000000 -30.0389421528 + O #6 2 52.0289740143 0.0000000000 -30.0389421528 + O #7 0.0000000000 0.0000000000 60.0778843057 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000000 + C #2 y -1.5638045527 + C #2 z 0.0000000000 + C #3 x -1.2377060839 + C #3 z -0.7145899407 + C #4 z 0.7145899407 + O #5 y 1.5962266823 + O #5 z -0.0000000000 + O #6 x 1.3565474275 + O #6 z 0.7832030224 + O #7 z -0.7832030224 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.7819022763 0.0000000000 + C #2 2 0.0000000000 0.7819022763 0.0000000000 + C #3 1 -0.6188530419 0.0000000000 -0.3572949704 + C #3 2 0.6188530419 0.0000000000 -0.3572949704 + C #4 0.0000000000 0.0000000000 0.7145899407 + O #5 1 0.0000000000 0.7981133411 -0.0000000000 + O #5 2 0.0000000000 -0.7981133411 -0.0000000000 + O #6 1 0.6782737138 0.0000000000 0.3916015112 + O #6 2 -0.6782737138 0.0000000000 0.3916015112 + O #7 0.0000000000 0.0000000000 -0.7832030224 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.38 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000006 + C #2 y -7.8731763310 + C #2 z 0.0000000002 + C #3 x -4.2037242583 + C #3 z -2.4270213315 + C #4 z 2.4270213321 + O #5 y 71.4845488097 + O #5 z -0.0000000000 + O #6 x 60.9130009540 + O #6 z 35.1681374979 + O #7 z -35.1681374980 + + + FE#1 0.0000000000 0.0000000000 -0.0000000006 + C #2 1 0.0000000000 -3.9365881655 0.0000000001 + C #2 2 0.0000000000 3.9365881655 0.0000000001 + C #3 1 -2.1018621291 0.0000000000 -1.2135106658 + C #3 2 2.1018621291 0.0000000000 -1.2135106658 + C #4 0.0000000000 0.0000000000 2.4270213321 + O #5 1 0.0000000000 35.7422744049 -0.0000000000 + O #5 2 0.0000000000 -35.7422744049 -0.0000000000 + O #6 1 30.4565004770 0.0000000000 17.5840687490 + O #6 2 -30.4565004770 0.0000000000 17.5840687490 + O #7 0.0000000000 0.0000000000 -35.1681374980 + + + Evaluation of 2e integral derivatives required 87.36 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0000010814 + C #2 z -0.0000000000 + C #3 x 0.0000010341 + C #3 z 0.0000005970 + C #4 z -0.0000005970 + O #5 y -0.0000013813 + O #5 z 0.0000000000 + O #6 x -0.0000007793 + O #6 z -0.0000004499 + O #7 z 0.0000004499 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0000005407 -0.0000000000 + C #2 2 0.0000000000 -0.0000005407 -0.0000000000 + C #3 1 0.0000005170 0.0000000000 0.0000002985 + C #3 2 -0.0000005170 0.0000000000 0.0000002985 + C #4 0.0000000000 0.0000000000 -0.0000005970 + O #5 1 0.0000000000 -0.0000006906 0.0000000000 + O #5 2 0.0000000000 0.0000006906 0.0000000000 + O #6 1 -0.0000003896 0.0000000000 -0.0000002250 + O #6 2 0.0000003896 0.0000000000 -0.0000002250 + O #7 0.0000000000 0.0000000000 0.0000004499 + + + Molecular gradient norm 0.242E-05 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 89.72/ 53.14 seconds. +--executable xvdint finished with status 0 in 53.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000263 + 0.000000000000000 0.000000540705297 -0.000000000001271 + 0.000000000000000 -0.000000540705297 -0.000000000001271 + 0.000000517027688 0.000000000000000 0.000000298508142 + -0.000000517027688 0.000000000000000 0.000000298508142 + 0.000000000000000 0.000000000000000 -0.000000597017069 + 0.000000000000000 -0.000000690632313 0.000000000000603 + 0.000000000000000 0.000000690632313 0.000000000000603 + -0.000000389630462 0.000000000000000 -0.000000224953944 + 0.000000389630462 0.000000000000000 -0.000000224953944 + 0.000000000000000 0.000000000000000 0.000000449910543 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457379119003190 -0.000000540705297 + [rFeCE] 3.459008218056020 -0.000000597014479 + [a90 ] 1.570796326794897 -0.000000000000174 + [rFeCE] 3.459008218056019 -0.000000597014479 + [a120 ] 2.094395102393195 0.000000000001306 + [dn90 ] -1.570796326794897 -0.000000000001644 + [rFeCE] 3.459008218056019 -0.000000597014479 + [a120 ] 2.094395102393195 0.000000000001306 + [d90 ] 1.570796326794897 -0.000000000001412 + [rFeCA] 3.457379119003190 -0.000000540705297 + [a90 ] 1.570796326794897 -0.000000000000174 + [dn90 ] -1.570796326794897 -0.000000000001644 + [rFeOA] 5.638566150538215 0.000000690632313 + [a90 ] 1.570796326794897 -0.000000000000174 + [d90 ] 1.570796326794897 -0.000000000001412 + [rFeOA] 5.638566150538215 0.000000690632313 + [a90 ] 1.570796326794897 -0.000000000000174 + [dn90 ] -1.570796326794897 -0.000000000001644 + [rFeOE] 5.645614650699280 0.000000449908081 + [a90 ] 1.570796326794897 -0.000000000000174 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.645614650699280 0.000000449908081 + [a90 ] 1.570796326794897 -0.000000000000174 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.645614650699280 0.000000449908081 + [a90 ] 1.570796326794897 -0.000000000000174 + [d0 ] -0.000000000000000 0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 1.000000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 1.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 1.000000 + The eigenvalues of the Hessian matrix: + 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.00000 -0.00000 0.00000 0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00000. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000005407 0.0000002861 1.8295662302 1.8295665164 + rFeCE -0.0000005970 0.0000003159 1.8304283123 1.8304286282 + rFeOA 0.0000006906 -0.0000003655 2.9838006944 2.9838003289 + rFeOE 0.0000004499 -0.0000002381 2.9875306000 2.9875303619 +-------------------------------------------------------------------------- + Minimum force: 0.000000450 / RMS force: 0.000000576 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83043 2.58801 0.00000 + C [ 4] 1.83043 2.58801 3.17039 0.00000 + C [ 5] 1.83043 2.58801 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65913 2.58801 2.58801 2.58801 + O [ 7] 2.98380 1.15423 3.50050 3.50050 3.50050 + O [ 8] 2.98380 4.81337 3.50050 3.50050 3.50050 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15423 5.96760 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCA= 1.829566516357741 +rFeCE= 1.830428628244098 +a90 = 90.000000000000000 +a120 = 119.999999999999986 +dn90 = -90.000000000000000 +d90 = 90.000000000000000 +rFeOA= 2.983800328889811 +rFeOE= 2.987530361913522 +d0 = 0.000000000000000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 -3.4573791 0.0000000 + Electron density 0.0000000 3.4573791 0.0000000 + Electron density -2.9955890 0.0000000 -1.7295041 + Electron density 2.9955890 0.0000000 -1.7295041 + Electron density -0.0000000 0.0000000 3.4590082 + Electron density -0.0000000 -5.6385662 0.0000000 + Electron density -0.0000000 5.6385662 0.0000000 + Electron density -4.8892457 -0.0000000 -2.8228073 + Electron density 4.8892457 -0.0000000 -2.8228073 + Electron density -0.0000000 -0.0000000 5.6456147 + Field gradient 0.0000000 0.0000000 0.0000000 + Field gradient 0.0000000 -3.4573791 0.0000000 + Field gradient 0.0000000 3.4573791 0.0000000 + Field gradient -2.9955890 0.0000000 -1.7295041 + Field gradient 2.9955890 0.0000000 -1.7295041 + Field gradient -0.0000000 0.0000000 3.4590082 + Field gradient -0.0000000 -5.6385662 0.0000000 + Field gradient -0.0000000 5.6385662 0.0000000 + Field gradient -4.8892457 -0.0000000 -2.8228073 + Field gradient 4.8892457 -0.0000000 -2.8228073 + Field gradient -0.0000000 -0.0000000 5.6456147 + Potential 0.0000000 0.0000000 0.0000000 + Potential 0.0000000 -3.4573791 0.0000000 + Potential 0.0000000 3.4573791 0.0000000 + Potential -2.9955890 0.0000000 -1.7295041 + Potential 2.9955890 0.0000000 -1.7295041 + Potential -0.0000000 0.0000000 3.4590082 + Potential -0.0000000 -5.6385662 0.0000000 + Potential -0.0000000 5.6385662 0.0000000 + Potential -4.8892457 -0.0000000 -2.8228073 + Potential 4.8892457 -0.0000000 -2.8228073 + Potential -0.0000000 -0.0000000 5.6456147 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.19/ 4.27 seconds. +--executable xvprop finished with status 0 in 4.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 23 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = 0.0000000000 Z = -0.0000000003 + Components of second moment + XX = 545.2096074532 YY = 704.9318450555 ZZ = 545.2096074539 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = -1.1280202638 YY = 2.2560405287 ZZ = -1.1280202648 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = -0.0000000000 ZZZ = -51.6843207860 + XXY = 0.0000000000 XXZ = 51.6843207827 XYY = 0.0000000000 + YYZ = 0.0000000033 XZZ = -0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 27.0163236037 p**4 = -36.1304250326 Total = -9.1141014288 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.7288485645 + 6 121.7288485645 + 3 121.6240072754 + 5 121.6240072754 + 4 121.6240072754 + 7 297.8644733300 + 8 297.8644733300 + 9 297.8489838328 + 11 297.8489838328 + 10 297.8489838328 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = -0.6268558623 YY = 1.2537117283 ZZ = -0.6268558622 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = 0.4825885296 YY = -0.9651770593 ZZ = 0.4825885297 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = 0.4825885296 YY = -0.9651770593 ZZ = 0.4825885297 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = -0.5721593263 YY = 0.4997233129 ZZ = 0.0724360135 + XY = 0.0000000000 XZ = -0.5582359393 YZ = 0.0000000000 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.5721593263 YY = 0.4997233129 ZZ = 0.0724360135 + XY = -0.0000000000 XZ = 0.5582359393 YZ = 0.0000000000 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3947336832 YY = 0.4997233129 ZZ = -0.8944569960 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.0812351143 YY = -0.1624702287 ZZ = 0.0812351145 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.0812351143 YY = -0.1624702287 ZZ = 0.0812351145 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1417845540 YY = 0.3567537347 ZZ = -0.2149691806 + XY = -0.0000000000 XZ = 0.0633797458 YZ = 0.0000000000 + Z-matrix center 11: + Atomic charge is 8 + XX = -0.1417845540 YY = 0.3567537347 ZZ = -0.2149691806 + XY = 0.0000000000 XZ = -0.0633797458 YZ = 0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.2515614941 YY = 0.3567537348 ZZ = -0.1051922407 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6579902600 + 2 -14.5858466733 + 6 -14.5858466733 + 3 -14.5968336120 + 5 -14.5968336120 + 4 -14.5968336121 + 7 -22.2168466634 + 8 -22.2168466634 + 9 -22.2412584908 + 11 -22.2412584908 + 10 -22.2412584908 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = 0.0000000000 Z = 0.0000000001 + Components of second moment + XX = 543.1865884164 YY = 703.4412621073 ZZ = 543.1865884162 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = -0.8618022200 YY = 1.7236044397 ZZ = -0.8618022197 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = -0.0000000000 ZZZ = -28.6189161772 + XXY = 0.0000000000 XXZ = 28.6189161779 XYY = 0.0000000000 + YYZ = -0.0000000007 XZZ = -0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 27.0165745065 p**4 = -36.1320601307 Total = -9.1154856242 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.4583217784 + 6 121.4583217784 + 3 121.4475214343 + 5 121.4475214343 + 4 121.4475214343 + 7 297.8446323368 + 8 297.8446323368 + 9 297.8469809558 + 11 297.8469809558 + 10 297.8469809558 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = -0.7481790621 YY = 1.4963581279 ZZ = -0.7481790620 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = 0.3041620788 YY = -0.6083241576 ZZ = 0.3041620788 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = 0.3041620788 YY = -0.6083241576 ZZ = 0.3041620788 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = -0.3858018764 YY = 0.3499045143 ZZ = 0.0358973621 + XY = 0.0000000000 XZ = -0.3652022533 YZ = 0.0000000000 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.3858018764 YY = 0.3499045143 ZZ = 0.0358973621 + XY = -0.0000000000 XZ = 0.3652022533 YZ = 0.0000000000 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.2467469814 YY = 0.3499045143 ZZ = -0.5966514956 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.0430368565 YY = -0.0860737129 ZZ = 0.0430368565 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.0430368565 YY = -0.0860737129 ZZ = 0.0430368565 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1048371602 YY = 0.2073519206 ZZ = -0.1025147602 + XY = -0.0000000000 XZ = -0.0020112574 YZ = 0.0000000000 + Z-matrix center 11: + Atomic charge is 8 + XX = -0.1048371602 YY = 0.2073519206 ZZ = -0.1025147602 + XY = 0.0000000000 XZ = 0.0020112574 YZ = 0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.1013535602 YY = 0.2073519205 ZZ = -0.1059983602 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6529573608 + 2 -14.6244258582 + 6 -14.6244258582 + 3 -14.6380986428 + 5 -14.6380986428 + 4 -14.6380986428 + 7 -22.2180912907 + 8 -22.2180912907 + 9 -22.2325049480 + 11 -22.2325049480 + 10 -22.2325049480 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99998722 + 1 S 1.99974492 + 1 S 2.02786000 + 1 S 0.28608856 + 1 S 0.02100508 + 1 S -0.04465854 + 1 P 1.99996624 + 1 P 2.00370708 + 1 P -0.03900460 + 1 P 0.75373920 + 1 P -0.18773338 + 1 P 1.99995111 + 1 P 1.99817105 + 1 P 0.87788013 + 1 P -1.12925417 + 1 P 0.27948307 + 1 P 1.99996624 + 1 P 2.00370708 + 1 P -0.03900460 + 1 P 0.75373920 + 1 P -0.18773338 + 1 D 0.77931502 + 1 D 0.02092795 + 1 D -0.01626394 + 1 D 1.79478000 + 1 D 0.01037107 + 1 D 0.00649238 + 1 D 1.42806826 + 1 D 0.02296917 + 1 D -0.01177583 + 1 D 0.26112356 + 1 D 0.03777346 + 1 D -0.04150411 + 1 D 1.79478000 + 1 D 0.01037107 + 1 D 0.00649238 + 1 D 0.77931502 + 1 D 0.02092795 + 1 D -0.01626394 + 1 F 0.00026152 + 1 F 0.00097962 + 1 F 0.00153657 + 1 F 0.00088802 + 1 F 0.00017129 + 1 F 0.00034054 + 1 F 0.00119196 + 1 F 0.00088802 + 1 F 0.00097962 + 1 F 0.00066020 + 2 S 2.00300635 + 6 S 2.00300635 + 2 S 1.68606288 + 6 S 1.68606288 + 2 S -0.09538954 + 6 S -0.09538954 + 2 P 0.64131441 + 6 P 0.64131441 + 2 P -0.09628939 + 6 P -0.09628939 + 2 P 1.21512044 + 6 P 1.21512044 + 2 P -0.22527738 + 6 P -0.22527738 + 2 P 0.64131441 + 6 P 0.64131441 + 2 P -0.09628939 + 6 P -0.09628939 + 2 D 0.00589144 + 6 D 0.00589144 + 2 D 0.05820507 + 6 D 0.05820507 + 2 D 0.00078342 + 6 D 0.00078342 + 2 D 0.02199893 + 6 D 0.02199893 + 2 D 0.05820507 + 6 D 0.05820507 + 2 D 0.00589144 + 6 D 0.00589144 + 3 S 2.00294843 + 5 S 2.00294843 + 3 S 1.67257094 + 5 S 1.67257094 + 3 S -0.15340983 + 5 S -0.15340983 + 3 P 1.07175257 + 5 P 1.07175257 + 3 P -0.21017732 + 5 P -0.21017732 + 3 P 0.62612042 + 5 P 0.62612042 + 3 P -0.07616077 + 5 P -0.07616077 + 3 P 0.82324295 + 5 P 0.82324295 + 3 P -0.13696019 + 5 P -0.13696019 + 3 D 0.03373671 + 5 D 0.03373671 + 3 D 0.04175821 + 5 D 0.04175821 + 3 D 0.03869679 + 5 D 0.03869679 + 3 D 0.00648043 + 5 D 0.00648043 + 3 D 0.01418601 + 5 D 0.01418601 + 3 D 0.02399497 + 5 D 0.02399497 + 4 S 2.00294843 + 4 S 1.67257094 + 4 S -0.15340983 + 4 P 0.69898814 + 4 P -0.10035163 + 4 P 0.62612042 + 4 P -0.07616077 + 4 P 1.19600737 + 4 P -0.24678588 + 4 D 0.00727810 + 4 D 0.00039991 + 4 D 0.06238879 + 4 D 0.00648043 + 4 D 0.05554432 + 4 D 0.02676158 + 7 S 2.00199264 + 8 S 2.00199264 + 7 S 1.85365025 + 8 S 1.85365025 + 7 S -0.08297753 + 8 S -0.08297753 + 7 P 1.50446491 + 8 P 1.50446491 + 7 P -0.02189911 + 8 P -0.02189911 + 7 P 1.53139785 + 8 P 1.53139785 + 7 P -0.15908400 + 8 P -0.15908400 + 7 P 1.50446491 + 8 P 1.50446491 + 7 P -0.02189911 + 8 P -0.02189911 + 7 D 0.00175894 + 8 D 0.00175894 + 7 D 0.00732821 + 8 D 0.00732821 + 7 D 0.00000027 + 8 D 0.00000027 + 7 D 0.00703521 + 8 D 0.00703521 + 7 D 0.00732821 + 8 D 0.00732821 + 7 D 0.00175894 + 8 D 0.00175894 + 9 S 2.00200582 + 11 S 2.00200582 + 9 S 1.84892723 + 11 S 1.84892723 + 9 S -0.08015945 + 11 S -0.08015945 + 9 P 1.53268723 + 11 P 1.53268723 + 9 P -0.11877458 + 11 P -0.11877458 + 9 P 1.46754014 + 11 P 1.46754014 + 9 P -0.01713422 + 11 P -0.01713422 + 9 P 1.54687946 + 11 P 1.54687946 + 9 P -0.04979317 + 11 P -0.04979317 + 9 D 0.00529905 + 11 D 0.00529905 + 9 D 0.00549736 + 11 D 0.00549736 + 9 D 0.00761062 + 11 D 0.00761062 + 9 D 0.00171576 + 11 D 0.00171576 + 9 D 0.00183251 + 11 D 0.00183251 + 9 D 0.00270532 + 11 D 0.00270532 + 10 S 2.00200582 + 10 S 1.84892723 + 10 S -0.08015945 + 10 P 1.55397557 + 10 P -0.01530246 + 10 P 1.46754014 + 10 P -0.01713422 + 10 P 1.52559112 + 10 P -0.15326529 + 10 D 0.00175655 + 10 D 0.00000009 + 10 D 0.00691442 + 10 D 0.00171576 + 10 D 0.00732978 + 10 D 0.00694401 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.27340435 + 2 5.82454818 + 6 5.82454818 + 3 5.77878031 + 5 5.77878031 + 4 5.77878031 + 7 8.13532058 + 8 8.13532058 + 9 8.15683907 + 11 8.15683907 + 10 8.15683907 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99998891 + 1 S 1.99977476 + 1 S 2.02199120 + 1 S 0.40787065 + 1 S 0.03484959 + 1 S -0.04516495 + 1 P 1.99997914 + 1 P 2.00158208 + 1 P 0.10885288 + 1 P 0.55020229 + 1 P -0.12926408 + 1 P 1.99997296 + 1 P 1.99599994 + 1 P 0.85756978 + 1 P -0.94685747 + 1 P 0.24072930 + 1 P 1.99997914 + 1 P 2.00158208 + 1 P 0.10885288 + 1 P 0.55020229 + 1 P -0.12926408 + 1 D 0.82447486 + 1 D 0.02349001 + 1 D -0.00337726 + 1 D 1.52379225 + 1 D 0.03926890 + 1 D 0.04843139 + 1 D 1.40336343 + 1 D 0.03541039 + 1 D 0.00779507 + 1 D 0.49117256 + 1 D 0.02313926 + 1 D -0.02909919 + 1 D 1.52379225 + 1 D 0.03926890 + 1 D 0.04843139 + 1 D 0.82447485 + 1 D 0.02349001 + 1 D -0.00337726 + 1 F 0.00148875 + 1 F 0.00315714 + 1 F 0.00375002 + 1 F 0.00294487 + 1 F 0.00344392 + 1 F 0.00299382 + 1 F 0.00191358 + 1 F 0.00294487 + 1 F 0.00315714 + 1 F 0.00174082 + 2 S 2.00349853 + 6 S 2.00349853 + 2 S 1.59985719 + 6 S 1.59985719 + 2 S -0.14004385 + 6 S -0.14004385 + 2 P 0.78549779 + 6 P 0.78549779 + 2 P -0.11176995 + 6 P -0.11176995 + 2 P 1.12791909 + 6 P 1.12791909 + 2 P -0.21034547 + 6 P -0.21034547 + 2 P 0.78549779 + 6 P 0.78549779 + 2 P -0.11176995 + 6 P -0.11176995 + 2 D 0.00811282 + 6 D 0.00811282 + 2 D 0.05754735 + 6 D 0.05754735 + 2 D 0.00427260 + 6 D 0.00427260 + 2 D 0.02390609 + 6 D 0.02390609 + 2 D 0.05754735 + 6 D 0.05754735 + 2 D 0.00811282 + 6 D 0.00811282 + 3 S 2.00347373 + 5 S 2.00347373 + 3 S 1.61562307 + 5 S 1.61562307 + 3 S -0.17862247 + 5 S -0.17862247 + 3 P 1.04862178 + 5 P 1.04862178 + 3 P -0.19879830 + 5 P -0.19879830 + 3 P 0.75117137 + 5 P 0.75117137 + 3 P -0.09400572 + 5 P -0.09400572 + 3 P 0.89354284 + 5 P 0.89354284 + 3 P -0.13869311 + 5 P -0.13869311 + 3 D 0.03247533 + 5 D 0.03247533 + 3 D 0.04247889 + 5 D 0.04247889 + 3 D 0.03874225 + 5 D 0.03874225 + 3 D 0.00884996 + 5 D 0.00884996 + 3 D 0.01688675 + 5 D 0.01688675 + 3 D 0.02307127 + 5 D 0.02307127 + 4 S 2.00347373 + 4 S 1.61562307 + 4 S -0.17862247 + 4 P 0.81600338 + 4 P -0.10864051 + 4 P 0.75117137 + 4 P -0.09400572 + 4 P 1.12616124 + 4 P -0.22885089 + 4 D 0.00908471 + 4 D 0.00409068 + 4 D 0.05731130 + 4 D 0.00884996 + 4 D 0.05527497 + 4 D 0.02789284 + 7 S 2.00214626 + 8 S 2.00214626 + 7 S 1.86578039 + 8 S 1.86578039 + 7 S -0.11955721 + 8 S -0.11955721 + 7 P 1.47958846 + 8 P 1.47958846 + 7 P -0.04791710 + 8 P -0.04791710 + 7 P 1.51381873 + 8 P 1.51381873 + 7 P -0.14642665 + 8 P -0.14642665 + 7 P 1.47958846 + 8 P 1.47958846 + 7 P -0.04791710 + 8 P -0.04791710 + 7 D 0.00408149 + 8 D 0.00408149 + 7 D 0.01056539 + 8 D 0.01056539 + 7 D 0.00369960 + 8 D 0.00369960 + 7 D 0.00892675 + 8 D 0.00892675 + 7 D 0.01056539 + 8 D 0.01056539 + 7 D 0.00408149 + 8 D 0.00408149 + 9 S 2.00215091 + 11 S 2.00215091 + 9 S 1.86392047 + 11 S 1.86392047 + 9 S -0.11855125 + 11 S -0.11855125 + 9 P 1.51115076 + 11 P 1.51115076 + 9 P -0.11792339 + 11 P -0.11792339 + 9 P 1.45797632 + 11 P 1.45797632 + 9 P -0.04780617 + 11 P -0.04780617 + 9 P 1.50423123 + 11 P 1.50423123 + 9 P -0.06761694 + 11 P -0.06761694 + 9 D 0.00745346 + 11 D 0.00745346 + 9 D 0.00872817 + 11 D 0.00872817 + 9 D 0.01075991 + 11 D 0.01075991 + 9 D 0.00403339 + 11 D 0.00403339 + 9 D 0.00537894 + 11 D 0.00537894 + 9 D 0.00508485 + 11 D 0.00508485 + 10 S 2.00215091 + 10 S 1.86392047 + 10 S -0.11855125 + 10 P 1.50077146 + 10 P -0.04246372 + 10 P 1.45797632 + 10 P -0.04780617 + 10 P 1.51461052 + 10 P -0.14307661 + 10 D 0.00407926 + 10 D 0.00370432 + 10 D 0.01040246 + 10 D 0.00403339 + 10 D 0.01040279 + 10 D 0.00881650 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.50090606 + 2 5.88784018 + 6 5.88784018 + 3 5.86481764 + 5 5.86481764 + 4 5.86481764 + 7 8.02102435 + 8 8.02102435 + 9 8.02897065 + 11 8.02897065 + 10 8.02897065 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.15/ 0.30 seconds. +--executable xprops finished with status 0 in 0.32 seconds (walltime). + The final electronic energy is -1828.078580129011016 a.u. + This computation required 1429.14 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Wed 05 Mar 2025 08:29:31 AM PST +Total of 1429 seconds elapsed for this process. diff --git a/14433/Opt/VDZ/FeCO5/Opt_FeCO5.sh b/14433/Opt/VDZ/FeCO5/Opt_FeCO5.sh new file mode 100644 index 0000000..f7f839f --- /dev/null +++ b/14433/Opt/VDZ/FeCO5/Opt_FeCO5.sh @@ -0,0 +1,66 @@ +#!/bin/bash +#SBATCH --job-name=Opt_FeCO5.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --mem=32G +#SBATCH --output=Opt_FeCO5.out +#SBATCH --error=Opt_FeCO5.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_FeCO5.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_FeCO520250305081035 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_FeCO520250305081035 +if [ -e Opt_FeCO520250305081035/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_FeCO520250305081035 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_FeCO5.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_FeCO5.out $JOBPATH/Opt_FeCO5.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_FeCO520250305081035 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/VDZ/FeCO5/Save.out b/14433/Opt/VDZ/FeCO5/Save.out new file mode 100644 index 0000000..7e0a838 --- /dev/null +++ b/14433/Opt/VDZ/FeCO5/Save.out @@ -0,0 +1,21569 @@ + --invoking executable-- +/opt/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 + + node011 + Tue 04 Mar 2025 02:21:17 PM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCAx = 1.85014 +rFeCEq = 1.83281 +rFeOAx = 2.99436 +rFeOEq = 2.98198 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 100 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 FIRST [ 1] *** + DEVMEM_SIZE IDVMEM 50000000 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 ON [ 1] *** + 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 NR [ 0] *** + 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 100000000 words + MEM_UNIT IMEMU INTEGERWORDS[ 0] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 7 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 150 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 11 entries found in Z-matrix + Job Title : Optimization on FeCO5 + There are 9 unique internal coordinates. + Of these, 4 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 a90 + C 1 rFeCE 3 a120 2 dn90 + C 1 rFeCE 3 a120 2 d90 + C 1 rFeCA 3 a90 4 dn90 + O 1 rFeOA 3 a90 4 d90 + O 1 rFeOA 3 a90 4 dn90 + O 1 rFeOE 2 a90 3 d0 + O 1 rFeOE 2 a90 4 d0 + O 1 rFeOE 2 a90 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.8501400000 + rFeCE 1.8328100000 + a90 90.0000000000 + a120 120.0000000000 + dn90 -90.0000000000 + d90 90.0000000000 + rFeOA 2.9943600000 + rFeOE 2.9819800000 + d0 0.0000000000 +-------------------------------------------------------------------------------- + Rotational constants (in cm-1): + 0.0262257244 0.0262257244 0.0307833858 + Rotational constants (in MHz): + 786.2275495055 786.2275495055 922.8628183399 +******************************************************************************** + The full molecular point group is D3h . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 793.306930884719918 a.u. + *There are 4 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 4 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.49625862 -0.00000000 + C 6 -2.99948736 0.00000000 -1.73175483 + C 6 -0.00000000 -0.00000000 3.46350966 + C 6 2.99948736 0.00000000 -1.73175483 + C 6 -0.00000000 3.49625862 0.00000000 + O 8 0.00000000 -5.65852150 -0.00000000 + O 8 -0.00000000 5.65852150 0.00000000 + O 8 -4.88016287 0.00000000 -2.81756335 + O 8 0.00000000 -0.00000000 5.63512669 + O 8 4.88016287 -0.00000000 -2.81756335 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.85014 0.00000 + C [ 3] 1.83281 2.60427 0.00000 + C [ 4] 1.83281 2.60427 3.17452 0.00000 + C [ 5] 1.83281 2.60427 3.17452 3.17452 0.00000 + C [ 6] 1.85014 3.70028 2.60427 2.60427 2.60427 + O [ 7] 2.99436 1.14422 3.51075 3.51075 3.51075 + O [ 8] 2.99436 4.84450 3.51075 3.51075 3.51075 + O [ 9] 2.98198 3.50931 1.14917 4.20913 4.20913 + O [10] 2.98198 3.50931 4.20913 1.14917 4.20913 + O [11] 2.98198 3.50931 4.20913 4.20913 1.14917 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.84450 0.00000 + O [ 8] 1.14422 5.98872 0.00000 + O [ 9] 3.50931 4.22592 4.22592 0.00000 + O [10] 3.50931 4.22592 4.22592 5.16494 0.00000 + O [11] 3.50931 4.22592 4.22592 5.16494 5.16494 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0262257244 0.0307833858 0.0262257244 + Rotational constants (in MHz): + 786.2275495055 922.8628183399 786.2275495055 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.10/ 0.50 seconds. +--executable xjoda finished with status 0 in 0.52 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.496258624948056 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.000000000000000 -0.000000000000000 3.463509664344885 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 0.000000000000000 -5.658521504426401 -0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -4.880162867170784 0.000000000000000 -2.817563345050269 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 0.000000000000000 -0.000000000000001 5.635126690100535 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 793.3069308847 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.00/ 0.13 SECONDS. + @TWOEL-I, 4283646 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13299212 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6960224 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8577579 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33120661. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 43.06/ 17.14 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 44.13/ 17.28 seconds. +--executable xvmol finished with status 0 in 17.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.29/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.008 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 23 10 11 4 + Beta population by irrep: 23 10 11 4 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 793.306930884720373 0.0000000000D+00 + current occupation vector + 23 10 11 4 + 23 10 11 4 + 1 -1389.830669508129631 0.9461554920D+03 + current occupation vector + 23 10 11 4 + 23 10 11 4 + 2 -1257.053413496293160 0.9144355000D+03 + current occupation vector + 21 12 11 4 + 21 12 11 4 + 3 -1383.572576404665142 0.9853565233D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1252.144418341195887 0.9860867015D+03 + current occupation vector + 23 11 10 4 + 23 11 10 4 + 5 -1383.591993598430236 0.1087544819D+04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1252.043942280474766 0.1088264298D+04 + current occupation vector + 23 11 10 4 + 23 11 10 4 + 7 -1383.587537865900231 0.1091357675D+04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1252.041496642849324 0.1091375165D+04 + current occupation vector + 23 11 10 4 + 23 11 10 4 + 9 -1687.686328751385190 0.1346013947D+03 + current occupation vector + 22 11 12 3 + 22 11 12 3 + 10 -1806.438563391745447 0.1213214632D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1822.752205407281508 0.2069385393D+02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.488882416602792 0.9935852895D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1824.094784517397329 0.3372121987D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.547307406900472 0.4954486079D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1825.975721907087973 0.8276389233D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1825.990490125976976 0.2733951553D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1825.994981912582261 0.7286174433D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1825.996848555207180 0.1142435546D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1825.997397048437961 0.5409678771D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1825.997797072391677 0.6601230448D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1825.998005491316690 0.7202788644D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1825.998017373598032 0.1905552005D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1825.998020445813381 0.6314132153D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1825.998022891944856 0.7910539345D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 25 -1825.998026689870585 0.1418017127D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 26 -1825.998030254343576 0.1853600606D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 27 -1825.998033032523381 0.2073921564D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 28 -1825.998034048163845 0.1237249114D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 29 -1825.998034468915648 0.6887984728D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 30 -1825.998034763420947 0.8168019371D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 31 -1825.998034830102370 0.2503882779D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 32 -1825.998034856525464 0.1826254457D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 33 -1825.998034870249739 0.9231900969D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 34 -1825.998034874075984 0.6544056867D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 35 -1825.998034875766734 0.4963345702D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 36 -1825.998034876323800 0.1516279965D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 37 -1825.998034876720794 0.1757489059D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 38 -1825.998034876875408 0.8407186720D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 39 -1825.998034877073223 0.1213073805D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 40 -1825.998034877250575 0.1717895314D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 41 -1825.998034877278315 0.7925760877D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 42 -1825.998034877296959 0.5640791927D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 43 -1825.998034877331520 0.3947649143D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 44 -1825.998034877353803 0.3593722834D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 45 -1825.998034877329246 0.9075240878D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 46 -1825.998034877329701 0.8915212660D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 47 -1825.998034877346981 0.5104224526D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 48 -1825.998034877329246 0.4143926877D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 49 -1825.998034877353803 0.1953069281D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 50 -1825.998034877328791 0.9612813177D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 51 -1825.998034877352438 0.3514180893D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 52 -1825.998034877327427 0.9739269391D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 53 -1825.998034877353348 0.1218563309D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 54 -1825.998034877340160 0.9221776187D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 55 -1825.998034877353348 0.7515480034D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 56 -1825.998034877352893 0.3392254300D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 57 -1825.998034877346527 0.4699128011D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 58 -1825.998034877350165 0.1791429654D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000270 + E(SCF)= -1825.998034877343343 0.5840025175D-07 + + + Final occupancies: + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3695441961 -7112.2268762045 A1' A1 (1) + 2 2 -31.9418817912 -869.1827919370 A1' A1 (1) + 3 118 -27.4277830943 -746.3479215898 A2'' B2 (3) + 4 3 -27.4176566725 -746.0723676443 E' A1 (1) + 5 74 -27.4176566722 -746.0723676367 E' B1 (2) + 6 119 -20.6906386942 -563.0209022999 E B2 (3) + 7 4 -20.6906377043 -563.0208753630 E A1 (1) + 8 5 -20.6630204067 -562.2693704879 A1 (1) + 9 75 -20.6630204052 -562.2693704470 B1 (2) + 10 6 -20.6630198781 -562.2693561055 A1 (1) + 11 120 -11.4103243352 -310.4907102042 E B2 (3) + 12 7 -11.4103224174 -310.4906580164 E A1 (1) + 13 8 -11.3926241316 -310.0090631760 A1 (1) + 14 76 -11.3926241307 -310.0090631536 B1 (2) + 15 9 -11.3926240316 -310.0090604563 A1 (1) + 16 10 -4.1218678402 -112.1617261237 A1' A1 (1) + 17 121 -2.7104695447 -73.7556259754 A2'' B2 (3) + 18 11 -2.6986396473 -73.4337181005 E' A1 (1) + 19 77 -2.6986396471 -73.4337180953 E' B1 (2) + 20 12 -1.5359079028 -41.7941788099 A1' A1 (1) + 21 122 -1.5358324479 -41.7921255780 A2'' B2 (3) + 22 13 -1.5084073550 -41.0458508595 A1' A1 (1) + 23 14 -1.5082328754 -41.0411030289 E' A1 (1) + 24 78 -1.5082328743 -41.0411029990 E' B1 (2) + 25 15 -0.8601474750 -23.4058027236 A1' A1 (1) + 26 123 -0.8285882365 -22.5470321840 A2'' B2 (3) + 27 16 -0.8077232208 -21.9792662413 A1' A1 (1) + 28 17 -0.8060827150 -21.9346258090 E' A1 (1) + 29 79 -0.8060827140 -21.9346257823 E' B1 (2) + 30 18 -0.7273998723 -19.7935568112 A1' A1 (1) + 31 124 -0.6703523643 -18.2412151978 E'' B2 (3) + 32 162 -0.6703523641 -18.2412151921 E'' A2 (4) + 33 19 -0.6668217569 -18.1451424878 E' A1 (1) + 34 80 -0.6668217568 -18.1451424836 E' B1 (2) + 35 125 -0.6663449914 -18.1321690363 A2'' B2 (3) + 36 81 -0.6436279083 -17.5140057797 E' B1 (2) + 37 20 -0.6436279075 -17.5140057573 E' A1 (1) + 38 82 -0.6335731796 -17.2404027008 A2' B1 (2) + 39 126 -0.6280171021 -17.0892141484 E'' B2 (3) + 40 163 -0.6280171012 -17.0892141238 E'' A2 (4) + 41 21 -0.6217246458 -16.9179877055 E' A1 (1) + 42 83 -0.6217246457 -16.9179877023 E' B1 (2) + 43 127 -0.6016165224 -16.3708178496 A2'' B2 (3) + 44 22 -0.5998600090 -16.3230206922 A1' A1 (1) + 45 164 -0.4781656250 -13.0115481517 E'' A2 (4) + 46 128 -0.4781656250 -13.0115481511 E'' B2 (3) + 47 84 -0.3382693375 -9.2047766340 E' B1 (2) + 48 23 -0.3382693333 -9.2047765197 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0829074642 2.2560267945 A1' A1 (1) + 50 129 0.0949059973 2.5825234787 E'' B2 (3) + 51 165 0.0949059976 2.5825234880 E'' A2 (4) + 52 130 0.1058156222 2.8793894643 A2'' B2 (3) + 53 85 0.1112654000 3.0276854595 E' B1 (2) + 54 25 0.1112654009 3.0276854827 E' A1 (1) + 55 26 0.1379471048 3.7537315572 E' A1 (1) + 56 86 0.1379471049 3.7537315596 E' B1 (2) + 57 87 0.1436587353 3.9091529248 A2' B1 (2) + 58 131 0.1517421443 4.1291136673 A2'' B2 (3) + 59 88 0.1564038204 4.2559643228 E' B1 (2) + 60 27 0.1564038225 4.2559643786 E' A1 (1) + 61 132 0.2167185252 5.8972108779 E'' B2 (3) + 62 166 0.2167185258 5.8972108950 E'' A2 (4) + 63 28 0.2745079450 7.4697409379 A1' A1 (1) + 64 29 0.3499932502 9.5238005193 A1' A1 (1) + 65 30 0.3768450853 10.2544760982 E' A1 (1) + 66 89 0.3768450853 10.2544760987 E' B1 (2) + 67 167 0.4386176997 11.9353943932 E'' A2 (4) + 68 133 0.4386177001 11.9353944047 E'' B2 (3) + 69 134 0.4787952315 13.0286806135 A2'' B2 (3) + 70 31 0.4876625175 13.2699717341 A1' A1 (1) + 71 32 0.5380077761 14.6399358664 A1' A1 (1) + 72 90 0.5431083645 14.7787299337 E' B1 (2) + 73 33 0.5431083649 14.7787299463 E' A1 (1) + 74 135 0.6540081688 17.7964670271 A2'' B2 (3) + 75 34 0.6816541194 18.5487515892 E' A1 (1) + 76 91 0.6816541198 18.5487515988 E' B1 (2) + 77 35 0.6968293483 18.9616905621 A1' A1 (1) + 78 136 0.6989767419 19.0201241122 E'' B2 (3) + 79 168 0.6989767424 19.0201241256 E'' A2 (4) + 80 36 0.7341690209 19.9777547069 E' A1 (1) + 81 92 0.7341690209 19.9777547088 E' B1 (2) + 82 93 0.7717689493 21.0009007764 A2' B1 (2) + 83 137 0.7777463745 21.1635547854 A2'' B2 (3) + 84 37 0.8389639489 22.8293696717 A1' A1 (1) + 85 94 0.8615801276 23.4447871825 E' B1 (2) + 86 38 0.8615801282 23.4447871971 E' A1 (1) + 87 138 0.8682701306 23.6268314172 E'' B2 (3) + 88 169 0.8682701307 23.6268314217 E'' A2 (4) + 89 139 0.9127595233 24.8374493407 A2'' B2 (3) + 90 39 0.9317487203 25.3541716599 E' A1 (1) + 91 95 0.9317487207 25.3541716715 E' B1 (2) + 92 40 0.9540470315 25.9609395561 A1' A1 (1) + 93 41 0.9917155186 26.9859512014 A1' A1 (1) + 94 140 1.0117679062 27.5316044068 A2'' B2 (3) + 95 42 1.0165868122 27.6627335059 E' A1 (1) + 96 96 1.0165868129 27.6627335250 E' B1 (2) + 97 43 1.0620035128 28.8985847602 A1' A1 (1) + 98 97 1.2195432202 33.1854581384 E' B1 (2) + 99 44 1.2195432203 33.1854581414 E' A1 (1) + 100 141 1.2322716309 33.5318158004 E'' B2 (3) + 101 170 1.2322716314 33.5318158136 E'' A2 (4) + 102 142 1.2466997364 33.9244245111 A2'' B2 (3) + 103 143 1.2510819663 34.0436710490 E'' B2 (3) + 104 171 1.2510819667 34.0436710596 E'' A2 (4) + 105 98 1.2650288602 34.4231853272 E' B1 (2) + 106 45 1.2650288602 34.4231853277 E' A1 (1) + 107 99 1.2889362912 35.0737395993 A2' B1 (2) + 108 172 1.3178733917 35.8611581344 A1'' A2 (4) + 109 100 1.3278562413 36.1328052825 E' B1 (2) + 110 46 1.3278562414 36.1328052837 E' A1 (1) + 111 47 1.3443003964 36.5802734913 A1' A1 (1) + 112 144 1.3484427296 36.6929921093 E'' B2 (3) + 113 173 1.3484427298 36.6929921127 E'' A2 (4) + 114 174 1.3874391636 37.7541390252 E'' A2 (4) + 115 145 1.3874391637 37.7541390282 E'' B2 (3) + 116 101 1.4083855941 38.3241203751 E' B1 (2) + 117 48 1.4083855943 38.3241203822 E' A1 (1) + 118 146 1.4498183733 39.4515636174 A2'' B2 (3) + 119 102 1.4545260880 39.5796670466 A2' B1 (2) + 120 49 1.4904471580 40.5571290530 E' A1 (1) + 121 103 1.4904471582 40.5571290580 E' B1 (2) + 122 175 1.5072814929 41.0152145941 E'' A2 (4) + 123 147 1.5072814934 41.0152146076 E'' B2 (3) + 124 50 1.5810395875 43.0222743872 A1' A1 (1) + 125 51 1.5965976597 43.4456310535 E' A1 (1) + 126 104 1.5965976600 43.4456310616 E' B1 (2) + 127 148 1.6196634968 44.0732843913 A2'' B2 (3) + 128 149 1.6999842091 46.2589220887 E'' B2 (3) + 129 176 1.6999842096 46.2589221011 E'' A2 (4) + 130 52 1.7170752650 46.7239933615 E' A1 (1) + 131 105 1.7170752654 46.7239933727 E' B1 (2) + 132 53 1.7570655448 47.8121841991 A1' A1 (1) + 133 150 1.8117855616 49.3011915551 A2'' B2 (3) + 134 106 1.8475200310 50.2735759024 E' B1 (2) + 135 54 1.8475200313 50.2735759097 E' A1 (1) + 136 55 1.9658102599 53.4924166728 A1' A1 (1) + 137 56 2.1173537564 57.6161248597 A1' A1 (1) + 138 151 2.1345851681 58.0850154088 A2'' B2 (3) + 139 107 2.1529139561 58.5837670859 E' B1 (2) + 140 57 2.1529139561 58.5837670875 E' A1 (1) + 141 58 2.1677504471 58.9874885321 A1' A1 (1) + 142 152 2.2916575263 62.3591715703 E'' B2 (3) + 143 177 2.2916575265 62.3591715740 E'' A2 (4) + 144 59 2.4795966054 67.4732539079 A1' A1 (1) + 145 60 2.5137133240 68.4016170158 E' A1 (1) + 146 108 2.5137133240 68.4016170179 E' B1 (2) + 147 153 2.8372352521 77.2050962411 A2'' B2 (3) + 148 61 2.8976527651 78.8491403500 A1' A1 (1) + 149 154 2.9200928634 79.4597664704 E'' B2 (3) + 150 178 2.9200928634 79.4597664705 E'' A2 (4) + 151 109 2.9219674259 79.5107759093 E' B1 (2) + 152 62 2.9219674259 79.5107759093 E' A1 (1) + 153 179 2.9372385085 79.9263231927 A1'' A2 (4) + 154 63 2.9412763752 80.0361991306 E' A1 (1) + 155 110 2.9412763763 80.0361991598 E' B1 (2) + 156 180 2.9428338073 80.0785790136 E'' A2 (4) + 157 155 2.9428338084 80.0785790430 E'' B2 (3) + 158 64 2.9586208407 80.5081660304 A1' A1 (1) + 159 65 3.0788402232 83.7795017422 E' A1 (1) + 160 111 3.0788402234 83.7795017466 E' B1 (2) + 161 112 3.2362718096 88.0634329974 A2' B1 (2) + 162 156 3.3038625694 89.9026710780 E'' B2 (3) + 163 181 3.3038625699 89.9026710895 E'' A2 (4) + 164 113 3.4791189674 94.6716401153 E' B1 (2) + 165 66 3.4791189676 94.6716401208 E' A1 (1) + 166 182 3.4936883459 95.0680930617 E'' A2 (4) + 167 157 3.4936883460 95.0680930629 E'' B2 (3) + 168 158 3.4949770131 95.1031594785 A2'' B2 (3) + 169 114 3.5774615476 97.3476777713 E' B1 (2) + 170 67 3.5774615483 97.3476777898 E' A1 (1) + 171 68 3.5815987555 97.4602569202 A1' A1 (1) + 172 159 3.7847298839 102.9877359349 E'' B2 (3) + 173 183 3.7847298841 102.9877359407 E'' A2 (4) + 174 69 3.8516671402 104.8091912822 A1' A1 (1) + 175 160 3.8554268078 104.9114970365 A2'' B2 (3) + 176 70 3.8732689291 105.3970058411 E' A1 (1) + 177 115 3.8732689299 105.3970058616 E' B1 (2) + 178 116 3.9631247393 107.8421067419 A2' B1 (2) + 179 71 3.9929347126 108.6532773568 A1' A1 (1) + 180 72 4.2040159316 114.3970893352 E' A1 (1) + 181 117 4.2040159320 114.3970893458 E' B1 (2) + 182 161 4.4416975456 120.8647348615 A2'' B2 (3) + 183 73 4.5234075992 123.0881784563 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 182.37/ 12.46 seconds. +--executable xvscf finished with status 0 in 12.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283646 AO integrals were read. + 2613431 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960224 AO integrals were read. + 4784348 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13299212 AO integrals were read. + 9139888 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577579 AO integrals were read. + 6547199 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5359079 1 83 0.1564038 2 + 2 -1.5084074 1 84 0.3768451 2 + 3 -1.5082329 1 85 0.5431084 2 + 4 -0.8601475 1 86 0.6816541 2 + 5 -0.8077232 1 87 0.7341690 2 + 6 -0.8060827 1 88 0.7717689 2 + 7 -0.7273999 1 89 0.8615801 2 + 8 -0.6668218 1 90 0.9317487 2 + 9 -0.6436279 1 91 1.0165868 2 + 10 -0.6217246 1 92 1.2195432 2 + 11 -0.5998600 1 93 1.2650289 2 + 12 -0.3382693 1 94 1.2889363 2 + 13 -1.5082329 2 95 1.3278562 2 + 14 -0.8060827 2 96 1.4083856 2 + 15 -0.6668218 2 97 1.4545261 2 + 16 -0.6436279 2 98 1.4904472 2 + 17 -0.6335732 2 99 1.5965977 2 + 18 -0.6217246 2 100 1.7170753 2 + 19 -0.3382693 2 101 1.8475200 2 + 20 -1.5358324 3 102 2.1529140 2 + 21 -0.8285882 3 103 2.5137133 2 + 22 -0.6703524 3 104 2.9219674 2 + 23 -0.6663450 3 105 2.9412764 2 + 24 -0.6280171 3 106 3.0788402 2 + 25 -0.6016165 3 107 3.2362718 2 + 26 -0.4781656 3 108 3.4791190 2 + 27 -0.6703524 4 109 3.5774615 2 + 28 -0.6280171 4 110 3.8732689 2 + 29 -0.4781656 4 111 3.9631247 2 + 30 0.0829075 1 112 4.2040159 2 + 31 0.1112654 1 113 0.0949060 3 + 32 0.1379471 1 114 0.1058156 3 + 33 0.1564038 1 115 0.1517421 3 + 34 0.2745079 1 116 0.2167185 3 + 35 0.3499933 1 117 0.4386177 3 + 36 0.3768451 1 118 0.4787952 3 + 37 0.4876625 1 119 0.6540082 3 + 38 0.5380078 1 120 0.6989767 3 + 39 0.5431084 1 121 0.7777464 3 + 40 0.6816541 1 122 0.8682701 3 + 41 0.6968293 1 123 0.9127595 3 + 42 0.7341690 1 124 1.0117679 3 + 43 0.8389639 1 125 1.2322716 3 + 44 0.8615801 1 126 1.2466997 3 + 45 0.9317487 1 127 1.2510820 3 + 46 0.9540470 1 128 1.3484427 3 + 47 0.9917155 1 129 1.3874392 3 + 48 1.0165868 1 130 1.4498184 3 + 49 1.0620035 1 131 1.5072815 3 + 50 1.2195432 1 132 1.6196635 3 + 51 1.2650289 1 133 1.6999842 3 + 52 1.3278562 1 134 1.8117856 3 + 53 1.3443004 1 135 2.1345852 3 + 54 1.4083856 1 136 2.2916575 3 + 55 1.4904472 1 137 2.8372353 3 + 56 1.5810396 1 138 2.9200929 3 + 57 1.5965977 1 139 2.9428338 3 + 58 1.7170753 1 140 3.3038626 3 + 59 1.7570655 1 141 3.4936883 3 + 60 1.8475200 1 142 3.4949770 3 + 61 1.9658103 1 143 3.7847299 3 + 62 2.1173538 1 144 3.8554268 3 + 63 2.1529140 1 145 4.4416975 3 + 64 2.1677504 1 146 0.0949060 4 + 65 2.4795966 1 147 0.2167185 4 + 66 2.5137133 1 148 0.4386177 4 + 67 2.8976528 1 149 0.6989767 4 + 68 2.9219674 1 150 0.8682701 4 + 69 2.9412764 1 151 1.2322716 4 + 70 2.9586208 1 152 1.2510820 4 + 71 3.0788402 1 153 1.3178734 4 + 72 3.4791190 1 154 1.3484427 4 + 73 3.5774615 1 155 1.3874392 4 + 74 3.5815988 1 156 1.5072815 4 + 75 3.8516671 1 157 1.6999842 4 + 76 3.8732689 1 158 2.2916575 4 + 77 3.9929347 1 159 2.9200929 4 + 78 4.2040159 1 160 2.9372385 4 + 79 4.5234076 1 161 2.9428338 4 + 80 0.1112654 2 162 3.3038626 4 + 81 0.1379471 2 163 3.4936883 4 + 82 0.1436587 2 164 3.7847299 4 +------------------------------------------------------------------------ + -1.5359079027885261 -1.5084073549716754 -1.5082328753965573 -0.86014747503128230 -0.80772322076260350 -0.80608271496473727 -0.72739987233420933 -0.66682175694835855 -0.64362790747856080 -0.62172464577958431 -0.59986000903434600 -0.33826933325535624 -1.5082328742968358 -0.80608271398136944 -0.66682175679421318 -0.64362790830018124 -0.63357317955505765 -0.62172464566174723 -0.33826933745761656 -1.5358324479029191 -0.82858823649506119 -0.67035236429041523 -0.66634499135169345 -0.62801710214997564 -0.60161652235565288 -0.47816562502006310 -0.67035236408110743 -0.62801710124894583 -0.47816562504187782 8.2907464180148910E-002 0.11126540088826266 0.13794710478413402 0.15640382247544080 0.27450794500594033 0.34999325022477756 0.37684508529031013 0.48766251752279383 0.53800777605293071 0.54310836494797221 0.68165411939999876 0.69682934834047294 0.73416902085406588 0.83896394887905157 0.86158012815519092 0.93174872027491007 0.95404703151281478 0.99171551863760765 1.0165868121907080 1.0620035128475978 1.2195432203363481 1.2650288602278941 1.3278562413577280 1.3443003964014852 1.4083855943252321 1.4904471579700125 1.5810395875437340 1.5965976596966902 1.7170752649623773 1.7570655448226740 1.8475200312568221 1.9658102598619767 2.1173537564303939 2.1529139561313642 2.1677504471188360 2.4795966054375440 2.5137133239558032 2.8976527650542296 2.9219674259320834 2.9412763751876816 2.9586208406589170 3.0788402232488834 3.4791189675713117 3.5774615483079217 3.5815987554744408 3.8516671402394098 3.8732689291017053 3.9929347126402810 4.2040159316265155 4.5234075992000600 0.11126540003395752 0.13794710487406914 0.14365873529324241 0.15640382042562556 0.37684508530698091 0.54310836448505051 0.68165411975331158 0.73416902092379466 0.77176894932774853 0.86158012762075797 0.93174872070426629 1.0165868128929978 1.2195432202242551 1.2650288602100261 1.2889362912454638 1.3278562413157384 1.4083855940632686 1.4545260880267217 1.4904471581568470 1.5965976599928207 1.7170752653722499 1.8475200309883959 2.1529139560717279 2.5137133240307135 2.9219674259295796 2.9412763762603831 3.0788402234108698 3.2362718095918024 3.4791189673689820 3.5774615476292033 3.8732689298567951 3.9631247392569784 4.2040159320146246 9.4905997271214987E-002 0.10581562215866369 0.15174214433088348 0.21671852515438633 0.43861770014470680 0.47879523146646208 0.65400816877026735 0.69897674192465042 0.77774637453294382 0.86827013055155344 0.91275952330771237 1.0117679061771863 1.2322716308629842 1.2466997363728314 1.2510819662702131 1.3484427296461907 1.3874391637216992 1.4498183733434553 1.5072814933619278 1.6196634968317516 1.6999842091355750 1.8117855615923020 2.1345851680895933 2.2916575263238474 2.8372352521072242 2.9200928634312686 2.9428338084045378 3.3038625694410477 3.4936883459927452 3.4949770131311775 3.7847298838523242 3.8554268077574578 4.4416975456475987 9.4905997611345660E-002 0.21671852578602085 0.43861769972450970 0.69897674241721697 0.86827013071606773 1.2322716313501407 1.2510819666590882 1.3178733917073924 1.3484427297701103 1.3874391636129422 1.5072814928676246 1.6999842095906343 2.2916575264610310 2.9200928634320755 2.9372385085235555 2.9428338073238258 3.3038625698635387 3.4936883459489878 3.7847298840654218 + @CHECKOUT-I, Total execution time (CPU/WALL): 69.63/ 9.97 seconds. +--executable xvtran finished with status 0 in 9.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614360 + PPPH 9061424 + PPHH 1937322 + PHPH 1013665 + PHHH 433440 + HHHH 24655 + + TOTAL 23084866 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.998034877343 a.u. + E2(AA) = -0.333476661378 a.u. + E2(AB) = -1.475062260030 a.u. + E2(TOT) = -2.142015582787 a.u. + Total MP2 energy = -1828.140050460130 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07784 [ 19 19 83 83]-0.07784 [ 26 26 113 113]-0.06904 +[ 29 29 146 146]-0.06904 [ 29 12 146 33]-0.05938 [ 12 29 33 146]-0.05938 +[ 26 19 113 83]-0.05938 [ 19 26 83 113]-0.05938 [ 26 29 113 146]-0.05929 +[ 29 26 146 113]-0.05929 [ 26 12 113 33]-0.05493 [ 12 26 33 113]-0.05493 +[ 19 29 83 146]-0.05493 [ 29 19 146 83]-0.05493 [ 19 12 83 33]-0.05437 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7542938785. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 6.83/ 2.21 seconds. +--executable xintprc finished with status 0 in 2.24 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.142015582787 a.u. + The total correlation energy is -1.697266280385 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13562746E+00. + Largest element of DIIS residual : -0.13562746E+00. + The total correlation energy is -2.113893129170 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13800072E+00. + Largest element of DIIS residual : -0.41718840E-01. + The total correlation energy is -1.931504948192 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52964319E-01. + Largest element of DIIS residual : -0.21897307E-01. + The total correlation energy is -1.936272763284 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18059923E-01. + Largest element of DIIS residual : -0.10915779E-01. + The total correlation energy is -1.961985117712 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.56172714E-02. + Largest element of DIIS residual : -0.53194561E-02. + The total correlation energy is -1.962842422178 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.44851032E-02. + Largest element of DIIS residual : -0.29477113E-02. + The total correlation energy is -1.962538168540 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18235734E-02. + Largest element of DIIS residual : -0.94076320E-03. + The total correlation energy is -1.963904142648 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.68088978E-03. + Largest element of DIIS residual : 0.28551378E-03. + The total correlation energy is -1.963527834863 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18680843E-03. + Largest element of DIIS residual : 0.17053852E-03. + The total correlation energy is -1.963434579757 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.12688467E-03. + Largest element of DIIS residual : -0.80125529E-04. + The total correlation energy is -1.963519008999 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.70822596E-04. + Largest element of DIIS residual : 0.48808960E-04. + The total correlation energy is -1.963485009005 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.34029769E-04. + Largest element of DIIS residual : -0.21871459E-04. + The total correlation energy is -1.963501891081 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.17275967E-04. + Largest element of DIIS residual : -0.10048205E-04. + The total correlation energy is -1.963507013007 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.10399599E-04. + Largest element of DIIS residual : 0.57834267E-05. + The total correlation energy is -1.963503700215 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.48665291E-05. + Largest element of DIIS residual : -0.29822426E-05. + The total correlation energy is -1.963505094456 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.15665037E-05. + Largest element of DIIS residual : -0.15310388E-05. + The total correlation energy is -1.963506267193 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.14838775E-05. + Largest element of DIIS residual : -0.97542749E-06. + The total correlation energy is -1.963505628878 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.83218168E-06. + Largest element of DIIS residual : -0.73225489E-06. + The total correlation energy is -1.963506136099 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.46385073E-06. + Largest element of DIIS residual : -0.43161350E-06. + The total correlation energy is -1.963506122133 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.29567489E-06. + Largest element of DIIS residual : -0.25150134E-06. + The total correlation energy is -1.963506162316 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.16576337E-06. + Largest element of DIIS residual : -0.97816380E-07. + The total correlation energy is -1.963506227383 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.66520181E-07. + Largest element of DIIS residual : -0.69701814E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.963506222189 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 146 ]-0.13527 [ 26 113 ]-0.13527 [ 11 34 ]-0.13282 +[ 11 35 ] 0.08214 [ 22 113 ]-0.06698 [ 27 146 ]-0.06698 +[ 17 82 ] 0.04989 [ 11 38 ] 0.04567 [ 8 32 ]-0.03839 +[ 15 81 ]-0.03839 [ 16 83 ]-0.03801 [ 9 33 ]-0.03801 +[ 24 116 ] 0.03574 [ 28 147 ] 0.03574 [ 11 37 ]-0.03343 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3187453369. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06044 [ 29 29 146 146]-0.06044 [ 12 12 33 33]-0.05587 +[ 19 19 83 83]-0.05587 [ 29 26 146 113]-0.04146 [ 26 29 113 146]-0.04146 +[ 29 11 146 34] 0.04010 [ 11 29 34 146] 0.04010 [ 26 11 113 34] 0.04010 +[ 11 26 34 113] 0.04010 [ 29 12 146 33]-0.03608 [ 12 29 33 146]-0.03608 +[ 26 19 113 83]-0.03608 [ 19 26 83 113]-0.03608 [ 19 19 83 80]-0.03247 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7353833684. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.142015582787 -1828.140050460130 DIIS + 1 -1.697266280385 -1827.695301157728 DIIS + 2 -2.113893129170 -1828.111928006513 DIIS + 3 -1.931504948192 -1827.929539825535 DIIS + 4 -1.936272763284 -1827.934307640627 DIIS + 5 -1.961985117712 -1827.960019995055 DIIS + 6 -1.962842422178 -1827.960877299522 DIIS + 7 -1.962538168540 -1827.960573045884 DIIS + 8 -1.963904142648 -1827.961939019992 DIIS + 9 -1.963527834863 -1827.961562712206 DIIS + 10 -1.963434579757 -1827.961469457101 DIIS + 11 -1.963519008999 -1827.961553886342 DIIS + 12 -1.963485009005 -1827.961519886348 DIIS + 13 -1.963501891081 -1827.961536768425 DIIS + 14 -1.963507013007 -1827.961541890350 DIIS + 15 -1.963503700215 -1827.961538577558 DIIS + 16 -1.963505094456 -1827.961539971799 DIIS + 17 -1.963506267193 -1827.961541144537 DIIS + 18 -1.963505628878 -1827.961540506222 DIIS + 19 -1.963506136099 -1827.961541013442 DIIS + 20 -1.963506122133 -1827.961540999476 DIIS + 21 -1.963506162316 -1827.961541039659 DIIS + 22 -1.963506222189 -1827.961541099533 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.961541099533 + E(CCSD + T(CCSD)) = -1828.116171906493 + E(CCSD(T)) = -1828.077529242868 + @CHECKOUT-I, Total execution time (CPU/WALL): 33701.85/ 1064.99 seconds. +--executable xvcc finished with status 0 in 1065.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.81931763E-01. + Largest element of DIIS residual : 0.81931763E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.76183077E-01. + Largest element of DIIS residual : 0.10114490E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11008839E-01. + Largest element of DIIS residual : 0.25663049E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.24205747E-02. + Largest element of DIIS residual : -0.17511472E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13896980E-02. + Largest element of DIIS residual : 0.75152373E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.74923565E-03. + Largest element of DIIS residual : 0.54251467E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.38128616E-03. + Largest element of DIIS residual : 0.30714110E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20841043E-03. + Largest element of DIIS residual : 0.12655247E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11982096E-03. + Largest element of DIIS residual : 0.88620884E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.37768152E-04. + Largest element of DIIS residual : 0.24775223E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.28366523E-04. + Largest element of DIIS residual : 0.13331267E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10691804E-04. + Largest element of DIIS residual : -0.50815439E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.60232626E-05. + Largest element of DIIS residual : 0.31978043E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.25298681E-05. + Largest element of DIIS residual : -0.21463800E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.18448293E-05. + Largest element of DIIS residual : 0.14241621E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.91520190E-06. + Largest element of DIIS residual : 0.67561358E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.44652653E-06. + Largest element of DIIS residual : 0.41726811E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.35950686E-06. + Largest element of DIIS residual : 0.25836746E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.13235286E-06. + Largest element of DIIS residual : -0.67001546E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1528.67/ 51.73 seconds. +--executable xlambda finished with status 0 in 51.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.998034877343343 0.0000000000D+00 + + + calling reload -8867731176810 -8867731176993 -8867731138387 -8867731104898 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000270 + E(SCF)= -1825.998034877343343 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3695441961 -7112.2268762045 A1' A1 (1) + 2 2 -31.9418817912 -869.1827919370 A1' A1 (1) + 3 118 -27.4277830943 -746.3479215898 A2'' B2 (3) + 4 3 -27.4176566725 -746.0723676443 E' A1 (1) + 5 74 -27.4176566722 -746.0723676367 E' B1 (2) + 6 119 -20.6906386942 -563.0209022999 E B2 (3) + 7 4 -20.6906377043 -563.0208753630 E A1 (1) + 8 5 -20.6630204067 -562.2693704879 A1 (1) + 9 75 -20.6630204052 -562.2693704470 B1 (2) + 10 6 -20.6630198781 -562.2693561055 A1 (1) + 11 120 -11.4103243352 -310.4907102042 E B2 (3) + 12 7 -11.4103224174 -310.4906580164 E A1 (1) + 13 8 -11.3926241316 -310.0090631760 A1 (1) + 14 76 -11.3926241307 -310.0090631536 B1 (2) + 15 9 -11.3926240316 -310.0090604563 A1 (1) + 16 10 -4.1218678402 -112.1617261237 A1' A1 (1) + 17 121 -2.7104695447 -73.7556259754 A2'' B2 (3) + 18 11 -2.6986396473 -73.4337181005 E' A1 (1) + 19 77 -2.6986396471 -73.4337180953 E' B1 (2) + 20 12 -1.5359079028 -41.7941788099 A1' A1 (1) + 21 122 -1.5358324479 -41.7921255780 A2'' B2 (3) + 22 13 -1.5084073550 -41.0458508595 A1' A1 (1) + 23 14 -1.5082328754 -41.0411030289 E' A1 (1) + 24 78 -1.5082328743 -41.0411029990 E' B1 (2) + 25 15 -0.8601474750 -23.4058027236 A1' A1 (1) + 26 123 -0.8285882365 -22.5470321840 A2'' B2 (3) + 27 16 -0.8077232208 -21.9792662413 A1' A1 (1) + 28 17 -0.8060827150 -21.9346258090 E' A1 (1) + 29 79 -0.8060827140 -21.9346257823 E' B1 (2) + 30 18 -0.7273998723 -19.7935568112 A1' A1 (1) + 31 124 -0.6703523643 -18.2412151978 E'' B2 (3) + 32 162 -0.6703523641 -18.2412151921 E'' A2 (4) + 33 19 -0.6668217569 -18.1451424878 E' A1 (1) + 34 80 -0.6668217568 -18.1451424836 E' B1 (2) + 35 125 -0.6663449914 -18.1321690363 A2'' B2 (3) + 36 81 -0.6436279083 -17.5140057797 E' B1 (2) + 37 20 -0.6436279075 -17.5140057573 E' A1 (1) + 38 82 -0.6335731796 -17.2404027008 A2' B1 (2) + 39 126 -0.6280171021 -17.0892141484 E'' B2 (3) + 40 163 -0.6280171012 -17.0892141238 E'' A2 (4) + 41 21 -0.6217246458 -16.9179877055 E' A1 (1) + 42 83 -0.6217246457 -16.9179877023 E' B1 (2) + 43 127 -0.6016165224 -16.3708178496 A2'' B2 (3) + 44 22 -0.5998600090 -16.3230206922 A1' A1 (1) + 45 164 -0.4781656250 -13.0115481517 E'' A2 (4) + 46 128 -0.4781656250 -13.0115481511 E'' B2 (3) + 47 84 -0.3382693375 -9.2047766340 E' B1 (2) + 48 23 -0.3382693333 -9.2047765197 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0829074642 2.2560267945 A1' A1 (1) + 50 129 0.0949059973 2.5825234787 E'' B2 (3) + 51 165 0.0949059976 2.5825234880 E'' A2 (4) + 52 130 0.1058156222 2.8793894643 A2'' B2 (3) + 53 85 0.1112654000 3.0276854595 E' B1 (2) + 54 25 0.1112654009 3.0276854827 E' A1 (1) + 55 26 0.1379471048 3.7537315572 E' A1 (1) + 56 86 0.1379471049 3.7537315596 E' B1 (2) + 57 87 0.1436587353 3.9091529248 A2' B1 (2) + 58 131 0.1517421443 4.1291136673 A2'' B2 (3) + 59 88 0.1564038204 4.2559643228 E' B1 (2) + 60 27 0.1564038225 4.2559643786 E' A1 (1) + 61 132 0.2167185252 5.8972108779 E'' B2 (3) + 62 166 0.2167185258 5.8972108950 E'' A2 (4) + 63 28 0.2745079450 7.4697409379 A1' A1 (1) + 64 29 0.3499932502 9.5238005193 A1' A1 (1) + 65 30 0.3768450853 10.2544760982 E' A1 (1) + 66 89 0.3768450853 10.2544760987 E' B1 (2) + 67 167 0.4386176997 11.9353943932 E'' A2 (4) + 68 133 0.4386177001 11.9353944047 E'' B2 (3) + 69 134 0.4787952315 13.0286806135 A2'' B2 (3) + 70 31 0.4876625175 13.2699717341 A1' A1 (1) + 71 32 0.5380077761 14.6399358664 A1' A1 (1) + 72 90 0.5431083645 14.7787299337 E' B1 (2) + 73 33 0.5431083649 14.7787299463 E' A1 (1) + 74 135 0.6540081688 17.7964670271 A2'' B2 (3) + 75 34 0.6816541194 18.5487515892 E' A1 (1) + 76 91 0.6816541198 18.5487515988 E' B1 (2) + 77 35 0.6968293483 18.9616905621 A1' A1 (1) + 78 136 0.6989767419 19.0201241122 E'' B2 (3) + 79 168 0.6989767424 19.0201241256 E'' A2 (4) + 80 36 0.7341690209 19.9777547069 E' A1 (1) + 81 92 0.7341690209 19.9777547088 E' B1 (2) + 82 93 0.7717689493 21.0009007764 A2' B1 (2) + 83 137 0.7777463745 21.1635547854 A2'' B2 (3) + 84 37 0.8389639489 22.8293696717 A1' A1 (1) + 85 94 0.8615801276 23.4447871825 E' B1 (2) + 86 38 0.8615801282 23.4447871971 E' A1 (1) + 87 138 0.8682701306 23.6268314172 E'' B2 (3) + 88 169 0.8682701307 23.6268314217 E'' A2 (4) + 89 139 0.9127595233 24.8374493407 A2'' B2 (3) + 90 39 0.9317487203 25.3541716599 E' A1 (1) + 91 95 0.9317487207 25.3541716715 E' B1 (2) + 92 40 0.9540470315 25.9609395561 A1' A1 (1) + 93 41 0.9917155186 26.9859512014 A1' A1 (1) + 94 140 1.0117679062 27.5316044068 A2'' B2 (3) + 95 42 1.0165868122 27.6627335059 E' A1 (1) + 96 96 1.0165868129 27.6627335250 E' B1 (2) + 97 43 1.0620035128 28.8985847602 A1' A1 (1) + 98 97 1.2195432202 33.1854581384 E' B1 (2) + 99 44 1.2195432203 33.1854581414 E' A1 (1) + 100 141 1.2322716309 33.5318158004 E'' B2 (3) + 101 170 1.2322716314 33.5318158136 E'' A2 (4) + 102 142 1.2466997364 33.9244245111 A2'' B2 (3) + 103 143 1.2510819663 34.0436710490 E'' B2 (3) + 104 171 1.2510819667 34.0436710596 E'' A2 (4) + 105 98 1.2650288602 34.4231853272 E' B1 (2) + 106 45 1.2650288602 34.4231853277 E' A1 (1) + 107 99 1.2889362912 35.0737395993 A2' B1 (2) + 108 172 1.3178733917 35.8611581344 A1'' A2 (4) + 109 100 1.3278562413 36.1328052825 E' B1 (2) + 110 46 1.3278562414 36.1328052837 E' A1 (1) + 111 47 1.3443003964 36.5802734913 A1' A1 (1) + 112 144 1.3484427296 36.6929921093 E'' B2 (3) + 113 173 1.3484427298 36.6929921127 E'' A2 (4) + 114 174 1.3874391636 37.7541390252 E'' A2 (4) + 115 145 1.3874391637 37.7541390282 E'' B2 (3) + 116 101 1.4083855941 38.3241203751 E' B1 (2) + 117 48 1.4083855943 38.3241203822 E' A1 (1) + 118 146 1.4498183733 39.4515636174 A2'' B2 (3) + 119 102 1.4545260880 39.5796670466 A2' B1 (2) + 120 49 1.4904471580 40.5571290530 E' A1 (1) + 121 103 1.4904471582 40.5571290580 E' B1 (2) + 122 175 1.5072814929 41.0152145941 E'' A2 (4) + 123 147 1.5072814934 41.0152146076 E'' B2 (3) + 124 50 1.5810395875 43.0222743872 A1' A1 (1) + 125 51 1.5965976597 43.4456310535 E' A1 (1) + 126 104 1.5965976600 43.4456310616 E' B1 (2) + 127 148 1.6196634968 44.0732843913 A2'' B2 (3) + 128 149 1.6999842091 46.2589220887 E'' B2 (3) + 129 176 1.6999842096 46.2589221011 E'' A2 (4) + 130 52 1.7170752650 46.7239933615 E' A1 (1) + 131 105 1.7170752654 46.7239933727 E' B1 (2) + 132 53 1.7570655448 47.8121841991 A1' A1 (1) + 133 150 1.8117855616 49.3011915551 A2'' B2 (3) + 134 106 1.8475200310 50.2735759024 E' B1 (2) + 135 54 1.8475200313 50.2735759097 E' A1 (1) + 136 55 1.9658102599 53.4924166728 A1' A1 (1) + 137 56 2.1173537564 57.6161248597 A1' A1 (1) + 138 151 2.1345851681 58.0850154088 A2'' B2 (3) + 139 107 2.1529139561 58.5837670859 E' B1 (2) + 140 57 2.1529139561 58.5837670875 E' A1 (1) + 141 58 2.1677504471 58.9874885321 A1' A1 (1) + 142 152 2.2916575263 62.3591715703 E'' B2 (3) + 143 177 2.2916575265 62.3591715740 E'' A2 (4) + 144 59 2.4795966054 67.4732539079 A1' A1 (1) + 145 60 2.5137133240 68.4016170158 E' A1 (1) + 146 108 2.5137133240 68.4016170179 E' B1 (2) + 147 153 2.8372352521 77.2050962411 A2'' B2 (3) + 148 61 2.8976527651 78.8491403500 A1' A1 (1) + 149 154 2.9200928634 79.4597664704 E'' B2 (3) + 150 178 2.9200928634 79.4597664705 E'' A2 (4) + 151 109 2.9219674259 79.5107759093 E' B1 (2) + 152 62 2.9219674259 79.5107759093 E' A1 (1) + 153 179 2.9372385085 79.9263231927 A1'' A2 (4) + 154 63 2.9412763752 80.0361991306 E' A1 (1) + 155 110 2.9412763763 80.0361991598 E' B1 (2) + 156 180 2.9428338073 80.0785790136 E'' A2 (4) + 157 155 2.9428338084 80.0785790430 E'' B2 (3) + 158 64 2.9586208407 80.5081660304 A1' A1 (1) + 159 65 3.0788402232 83.7795017422 E' A1 (1) + 160 111 3.0788402234 83.7795017466 E' B1 (2) + 161 112 3.2362718096 88.0634329974 A2' B1 (2) + 162 156 3.3038625694 89.9026710780 E'' B2 (3) + 163 181 3.3038625699 89.9026710895 E'' A2 (4) + 164 113 3.4791189674 94.6716401153 E' B1 (2) + 165 66 3.4791189676 94.6716401208 E' A1 (1) + 166 182 3.4936883459 95.0680930617 E'' A2 (4) + 167 157 3.4936883460 95.0680930629 E'' B2 (3) + 168 158 3.4949770131 95.1031594785 A2'' B2 (3) + 169 114 3.5774615476 97.3476777713 E' B1 (2) + 170 67 3.5774615483 97.3476777898 E' A1 (1) + 171 68 3.5815987555 97.4602569202 A1' A1 (1) + 172 159 3.7847298839 102.9877359349 E'' B2 (3) + 173 183 3.7847298841 102.9877359407 E'' A2 (4) + 174 69 3.8516671402 104.8091912822 A1' A1 (1) + 175 160 3.8554268078 104.9114970365 A2'' B2 (3) + 176 70 3.8732689291 105.3970058411 E' A1 (1) + 177 115 3.8732689299 105.3970058616 E' B1 (2) + 178 116 3.9631247393 107.8421067419 A2' B1 (2) + 179 71 3.9929347126 108.6532773568 A1' A1 (1) + 180 72 4.2040159316 114.3970893352 E' A1 (1) + 181 117 4.2040159320 114.3970893458 E' B1 (2) + 182 161 4.4416975456 120.8647348615 A2'' B2 (3) + 183 73 4.5234075992 123.0881784563 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.37/ 0.61 seconds. +--executable xvscf finished with status 0 in 0.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283646 AO integrals were read. + 4661662 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960224 AO integrals were read. + 7511697 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13299212 AO integrals were read. + 14422659 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577579 AO integrals were read. + 9327452 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3695442 1 93 3.5815988 1 + 2 -31.9418818 1 94 3.8516671 1 + 3 -27.4176567 1 95 3.8732689 1 + 4 -20.6906377 1 96 3.9929347 1 + 5 -20.6630204 1 97 4.2040159 1 + 6 -20.6630199 1 98 4.5234076 1 + 7 -11.4103224 1 99 0.1112654 2 + 8 -11.3926241 1 100 0.1379471 2 + 9 -11.3926240 1 101 0.1436587 2 + 10 -4.1218678 1 102 0.1564038 2 + 11 -2.6986396 1 103 0.3768451 2 + 12 -1.5359079 1 104 0.5431084 2 + 13 -1.5084074 1 105 0.6816541 2 + 14 -1.5082329 1 106 0.7341690 2 + 15 -0.8601475 1 107 0.7717689 2 + 16 -0.8077232 1 108 0.8615801 2 + 17 -0.8060827 1 109 0.9317487 2 + 18 -0.7273999 1 110 1.0165868 2 + 19 -0.6668218 1 111 1.2195432 2 + 20 -0.6436279 1 112 1.2650289 2 + 21 -0.6217246 1 113 1.2889363 2 + 22 -0.5998600 1 114 1.3278562 2 + 23 -0.3382693 1 115 1.4083856 2 + 24 -27.4176567 2 116 1.4545261 2 + 25 -20.6630204 2 117 1.4904472 2 + 26 -11.3926241 2 118 1.5965977 2 + 27 -2.6986396 2 119 1.7170753 2 + 28 -1.5082329 2 120 1.8475200 2 + 29 -0.8060827 2 121 2.1529140 2 + 30 -0.6668218 2 122 2.5137133 2 + 31 -0.6436279 2 123 2.9219674 2 + 32 -0.6335732 2 124 2.9412764 2 + 33 -0.6217246 2 125 3.0788402 2 + 34 -0.3382693 2 126 3.2362718 2 + 35 -27.4277831 3 127 3.4791190 2 + 36 -20.6906387 3 128 3.5774615 2 + 37 -11.4103243 3 129 3.8732689 2 + 38 -2.7104695 3 130 3.9631247 2 + 39 -1.5358324 3 131 4.2040159 2 + 40 -0.8285882 3 132 0.0949060 3 + 41 -0.6703524 3 133 0.1058156 3 + 42 -0.6663450 3 134 0.1517421 3 + 43 -0.6280171 3 135 0.2167185 3 + 44 -0.6016165 3 136 0.4386177 3 + 45 -0.4781656 3 137 0.4787952 3 + 46 -0.6703524 4 138 0.6540082 3 + 47 -0.6280171 4 139 0.6989767 3 + 48 -0.4781656 4 140 0.7777464 3 + 49 0.0829075 1 141 0.8682701 3 + 50 0.1112654 1 142 0.9127595 3 + 51 0.1379471 1 143 1.0117679 3 + 52 0.1564038 1 144 1.2322716 3 + 53 0.2745079 1 145 1.2466997 3 + 54 0.3499933 1 146 1.2510820 3 + 55 0.3768451 1 147 1.3484427 3 + 56 0.4876625 1 148 1.3874392 3 + 57 0.5380078 1 149 1.4498184 3 + 58 0.5431084 1 150 1.5072815 3 + 59 0.6816541 1 151 1.6196635 3 + 60 0.6968293 1 152 1.6999842 3 + 61 0.7341690 1 153 1.8117856 3 + 62 0.8389639 1 154 2.1345852 3 + 63 0.8615801 1 155 2.2916575 3 + 64 0.9317487 1 156 2.8372353 3 + 65 0.9540470 1 157 2.9200929 3 + 66 0.9917155 1 158 2.9428338 3 + 67 1.0165868 1 159 3.3038626 3 + 68 1.0620035 1 160 3.4936883 3 + 69 1.2195432 1 161 3.4949770 3 + 70 1.2650289 1 162 3.7847299 3 + 71 1.3278562 1 163 3.8554268 3 + 72 1.3443004 1 164 4.4416975 3 + 73 1.4083856 1 165 0.0949060 4 + 74 1.4904472 1 166 0.2167185 4 + 75 1.5810396 1 167 0.4386177 4 + 76 1.5965977 1 168 0.6989767 4 + 77 1.7170753 1 169 0.8682701 4 + 78 1.7570655 1 170 1.2322716 4 + 79 1.8475200 1 171 1.2510820 4 + 80 1.9658103 1 172 1.3178734 4 + 81 2.1173538 1 173 1.3484427 4 + 82 2.1529140 1 174 1.3874392 4 + 83 2.1677504 1 175 1.5072815 4 + 84 2.4795966 1 176 1.6999842 4 + 85 2.5137133 1 177 2.2916575 4 + 86 2.8976528 1 178 2.9200929 4 + 87 2.9219674 1 179 2.9372385 4 + 88 2.9412764 1 180 2.9428338 4 + 89 2.9586208 1 181 3.3038626 4 + 90 3.0788402 1 182 3.4936883 4 + 91 3.4791190 1 183 3.7847299 4 + 92 3.5774615 1 +------------------------------------------------------------------------ + -261.36954419614153 -31.941881791170417 -27.417656672476909 -20.690637704328061 -20.663020406668689 -20.663019878124786 -11.410322417361909 -11.392624131562165 -11.392624031613638 -4.1218678401943931 -2.6986396472763028 -1.5359079027885261 -1.5084073549716754 -1.5082328753965573 -0.86014747503128230 -0.80772322076260350 -0.80608271496473727 -0.72739987233420933 -0.66682175694835855 -0.64362790747856080 -0.62172464577958431 -0.59986000903434600 -0.33826933325535624 -27.417656672198007 -20.663020405165732 -11.392624130739268 -2.6986396470877656 -1.5082328742968358 -0.80608271398136944 -0.66682175679421318 -0.64362790830018124 -0.63357317955505765 -0.62172464566174723 -0.33826933745761656 -27.427783094252877 -20.690638694240825 -11.410324335227113 -2.7104695447205556 -1.5358324479029191 -0.82858823649506119 -0.67035236429041523 -0.66634499135169345 -0.62801710214997564 -0.60161652235565288 -0.47816562502006310 -0.67035236408110743 -0.62801710124894583 -0.47816562504187782 8.2907464180148910E-002 0.11126540088826266 0.13794710478413402 0.15640382247544080 0.27450794500594033 0.34999325022477756 0.37684508529031013 0.48766251752279383 0.53800777605293071 0.54310836494797221 0.68165411939999876 0.69682934834047294 0.73416902085406588 0.83896394887905157 0.86158012815519092 0.93174872027491007 0.95404703151281478 0.99171551863760765 1.0165868121907080 1.0620035128475978 1.2195432203363481 1.2650288602278941 1.3278562413577280 1.3443003964014852 1.4083855943252321 1.4904471579700125 1.5810395875437340 1.5965976596966902 1.7170752649623773 1.7570655448226740 1.8475200312568221 1.9658102598619767 2.1173537564303939 2.1529139561313642 2.1677504471188360 2.4795966054375440 2.5137133239558032 2.8976527650542296 2.9219674259320834 2.9412763751876816 2.9586208406589170 3.0788402232488834 3.4791189675713117 3.5774615483079217 3.5815987554744408 3.8516671402394098 3.8732689291017053 3.9929347126402810 4.2040159316265155 4.5234075992000600 0.11126540003395752 0.13794710487406914 0.14365873529324241 0.15640382042562556 0.37684508530698091 0.54310836448505051 0.68165411975331158 0.73416902092379466 0.77176894932774853 0.86158012762075797 0.93174872070426629 1.0165868128929978 1.2195432202242551 1.2650288602100261 1.2889362912454638 1.3278562413157384 1.4083855940632686 1.4545260880267217 1.4904471581568470 1.5965976599928207 1.7170752653722499 1.8475200309883959 2.1529139560717279 2.5137133240307135 2.9219674259295796 2.9412763762603831 3.0788402234108698 3.2362718095918024 3.4791189673689820 3.5774615476292033 3.8732689298567951 3.9631247392569784 4.2040159320146246 9.4905997271214987E-002 0.10581562215866369 0.15174214433088348 0.21671852515438633 0.43861770014470680 0.47879523146646208 0.65400816877026735 0.69897674192465042 0.77774637453294382 0.86827013055155344 0.91275952330771237 1.0117679061771863 1.2322716308629842 1.2466997363728314 1.2510819662702131 1.3484427296461907 1.3874391637216992 1.4498183733434553 1.5072814933619278 1.6196634968317516 1.6999842091355750 1.8117855615923020 2.1345851680895933 2.2916575263238474 2.8372352521072242 2.9200928634312686 2.9428338084045378 3.3038625694410477 3.4936883459927452 3.4949770131311775 3.7847298838523242 3.8554268077574578 4.4416975456475987 9.4905997611345660E-002 0.21671852578602085 0.43861769972450970 0.69897674241721697 0.86827013071606773 1.2322716313501407 1.2510819666590882 1.3178733917073924 1.3484427297701103 1.3874391636129422 1.5072814928676246 1.6999842095906343 2.2916575264610310 2.9200928634320755 2.9372385085235555 2.9428338073238258 3.3038625698635387 3.4936883459489878 3.7847298840654218 + @CHECKOUT-I, Total execution time (CPU/WALL): 77.48/ 12.39 seconds. +--executable xvtran finished with status 0 in 12.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614360 + PPPH 15041643 + PPHH 5347825 + PHPH 2760371 + PHHH 1973380 + HHHH 185891 + + TOTAL 35923470 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.16/ 3.08 seconds. +--executable xintprc finished with status 0 in 3.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.95/ 1.95 seconds. +--executable xfillfc finished with status 0 in 1.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00133 2.00114 2.00114 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98383 1.98365 1.98363 1.98363 1.98354 + 1.96604 1.96579 1.96570 1.96570 1.96528 1.95760 1.94245 1.94245 + 1.94192 1.94166 1.94166 1.94068 1.94068 1.93976 1.93516 1.93516 + 1.93511 1.93511 1.93191 1.91745 1.90254 1.90254 1.87971 1.87971 + 0.11924 0.11924 0.10584 0.10584 0.07830 0.07679 0.07380 0.07260 + 0.07260 0.06275 0.06275 0.02690 0.02550 0.02550 0.02498 0.02331 + 0.02259 0.02259 0.01990 0.01699 0.01699 0.01502 0.01219 0.01219 + 0.01175 0.01172 0.01148 0.01025 0.01025 0.00922 0.00870 0.00870 + 0.00827 0.00825 0.00816 0.00816 0.00799 0.00799 0.00784 0.00784 + 0.00758 0.00758 0.00716 0.00716 0.00716 0.00702 0.00700 0.00632 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00494 0.00492 + 0.00486 0.00486 0.00479 0.00479 0.00462 0.00462 0.00437 0.00424 + 0.00424 0.00381 0.00379 0.00379 0.00377 0.00334 0.00334 0.00321 + 0.00321 0.00281 0.00280 0.00268 0.00268 0.00239 0.00239 0.00233 + 0.00230 0.00230 0.00227 0.00223 0.00223 0.00209 0.00205 0.00205 + 0.00194 0.00194 0.00194 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00142 0.00124 0.00124 0.00119 0.00118 0.00118 0.00118 0.00118 + 0.00112 0.00111 0.00097 0.00097 0.00094 0.00093 0.00093 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00045 0.00043 0.00043 0.00037 0.00034 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00007 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 337.50/ 15.81 seconds. +--executable xdens finished with status 0 in 15.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.42/ 4.48 seconds. +--executable xanti finished with status 0 in 4.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.29/ 2.97 seconds. +--executable xbcktrn finished with status 0 in 2.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000006 + C #2 y -3.0011785346 + C #2 z 0.0000000004 + C #3 x -2.5357505077 + C #3 z -1.4640162389 + C #4 z 1.4640162377 + O #5 y 3.5217964342 + O #5 z -0.0000000002 + O #6 x 3.0008520962 + O #6 z 1.7325427658 + O #7 z -1.7325427653 + + + FE#1 0.0000000000 0.0000000000 0.0000000006 + C #2 1 0.0000000000 -1.5005892673 0.0000000002 + C #2 2 0.0000000000 1.5005892673 0.0000000002 + C #3 1 -1.2678752538 0.0000000000 -0.7320081194 + C #3 2 1.2678752538 0.0000000000 -0.7320081194 + C #4 0.0000000000 0.0000000000 1.4640162377 + O #5 1 0.0000000000 1.7608982171 -0.0000000001 + O #5 2 0.0000000000 -1.7608982171 -0.0000000001 + O #6 1 1.5004260481 0.0000000000 0.8662713829 + O #6 2 -1.5004260481 0.0000000000 0.8662713829 + O #7 0.0000000000 0.0000000000 -1.7325427653 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000195 + C #2 y -4.3461167608 + C #2 z -0.0000000157 + C #3 x -7.3161009433 + C #3 z -4.2239528211 + C #4 z 4.2239528615 + O #5 y -122.2170692573 + O #5 z 0.0000000034 + O #6 x -104.4927358381 + O #6 z -60.3289091687 + O #7 z 60.3289091600 + + + FE#1 0.0000000000 0.0000000000 -0.0000000195 + C #2 1 0.0000000000 -2.1730583804 -0.0000000078 + C #2 2 0.0000000000 2.1730583804 -0.0000000078 + C #3 1 -3.6580504716 0.0000000000 -2.1119764106 + C #3 2 3.6580504716 0.0000000000 -2.1119764106 + C #4 0.0000000000 0.0000000000 4.2239528615 + O #5 1 0.0000000000 -61.1085346286 0.0000000017 + O #5 2 0.0000000000 61.1085346286 0.0000000017 + O #6 1 -52.2463679191 0.0000000000 -30.1644545844 + O #6 2 52.2463679191 0.0000000000 -30.1644545844 + O #7 0.0000000000 0.0000000000 60.3289091600 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000001 + C #2 y -1.5799618005 + C #2 z 0.0000000003 + C #3 x -1.2462647906 + C #3 z -0.7195313126 + C #4 z 0.7195313121 + O #5 y 1.6112649378 + O #5 z -0.0000000001 + O #6 x 1.3610783263 + O #6 z 0.7858189382 + O #7 z -0.7858189380 + + + FE#1 0.0000000000 0.0000000000 0.0000000001 + C #2 1 0.0000000000 -0.7899809003 0.0000000001 + C #2 2 0.0000000000 0.7899809003 0.0000000001 + C #3 1 -0.6231323953 0.0000000000 -0.3597656563 + C #3 2 0.6231323953 0.0000000000 -0.3597656563 + C #4 0.0000000000 0.0000000000 0.7195313121 + O #5 1 0.0000000000 0.8056324689 -0.0000000000 + O #5 2 0.0000000000 -0.8056324689 -0.0000000000 + O #6 1 0.6805391632 0.0000000000 0.3929094691 + O #6 2 -0.6805391632 0.0000000000 0.3929094691 + O #7 0.0000000000 0.0000000000 -0.7858189380 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000001 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 1.82 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000184 + C #2 y -8.5248948855 + C #2 z 0.0000000147 + C #3 x -4.5001518728 + C #3 z -2.5981639216 + C #4 z 2.5981638840 + O #5 y 71.6079621975 + O #5 z -0.0000000030 + O #6 x 61.0714822545 + O #6 z 35.2596367230 + O #7 z -35.2596367155 + + + FE#1 0.0000000000 0.0000000000 0.0000000184 + C #2 1 0.0000000000 -4.2624474428 0.0000000073 + C #2 2 0.0000000000 4.2624474428 0.0000000073 + C #3 1 -2.2500759364 0.0000000000 -1.2990819608 + C #3 2 2.2500759364 0.0000000000 -1.2990819608 + C #4 0.0000000000 0.0000000000 2.5981638840 + O #5 1 0.0000000000 35.8039810987 -0.0000000015 + O #5 2 0.0000000000 -35.8039810987 -0.0000000015 + O #6 1 30.5357411272 0.0000000000 17.6298183615 + O #6 2 -30.5357411272 0.0000000000 17.6298183615 + O #7 0.0000000000 0.0000000000 -35.2596367155 + + + Evaluation of 2e integral derivatives required 89.63 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000004 + C #2 y -0.0549831386 + C #2 z -0.0000000003 + C #3 x -0.0309217321 + C #3 z -0.0178526698 + C #4 z 0.0178526709 + O #5 y 0.0415772502 + O #5 z 0.0000000001 + O #6 x 0.0307004877 + O #6 z 0.0177249347 + O #7 z -0.0177249352 + + + FE#1 0.0000000000 0.0000000000 -0.0000000004 + C #2 1 0.0000000000 -0.0274915693 -0.0000000002 + C #2 2 0.0000000000 0.0274915693 -0.0000000002 + C #3 1 -0.0154608661 0.0000000000 -0.0089263349 + C #3 2 0.0154608661 0.0000000000 -0.0089263349 + C #4 0.0000000000 0.0000000000 0.0178526709 + O #5 1 0.0000000000 0.0207886251 0.0000000001 + O #5 2 0.0000000000 -0.0207886251 0.0000000001 + O #6 1 0.0153502439 0.0000000000 0.0088624673 + O #6 2 -0.0153502439 0.0000000000 0.0088624673 + O #7 0.0000000000 0.0000000000 -0.0177249352 + + + Molecular gradient norm 0.890E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000001 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 91.43/ 53.28 seconds. +--executable xvdint finished with status 0 in 53.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000391971 + 0.000000000000000 -0.027491569276205 -0.000000000163747 + 0.000000000000000 0.027491569276205 -0.000000000163747 + -0.015460866074756 0.000000000000000 -0.008926334899095 + 0.015460866074756 0.000000000000000 -0.008926334899095 + 0.000000000000000 0.000000000000000 0.017852670930720 + 0.000000000000000 0.020788625099101 0.000000000060823 + 0.000000000000000 -0.020788625099101 0.000000000060823 + 0.015350243874175 0.000000000000000 0.008862467330504 + -0.015350243874175 0.000000000000000 0.008862467330504 + 0.000000000000000 0.000000000000000 -0.017724935196028 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.496258624948056 0.027491569276205 + [rFeCE] 3.463509664344886 0.017852670466770 + [a90 ] 1.570796326794897 -0.000000000032583 + [rFeCE] 3.463509664344886 0.017852670466770 + [a120 ] 2.094395102393195 0.000000000186833 + [dn90 ] -1.570796326794897 -0.000000000231079 + [rFeCE] 3.463509664344886 0.017852670466770 + [a120 ] 2.094395102393195 0.000000000186833 + [d90 ] 1.570796326794897 -0.000000000149097 + [rFeCA] 3.496258624948056 0.027491569276205 + [a90 ] 1.570796326794897 -0.000000000032583 + [dn90 ] -1.570796326794897 -0.000000000231079 + [rFeOA] 5.658521504426401 -0.020788625099101 + [a90 ] 1.570796326794897 -0.000000000032583 + [d90 ] 1.570796326794897 -0.000000000149097 + [rFeOA] 5.658521504426401 -0.020788625099101 + [a90 ] 1.570796326794897 -0.000000000032583 + [dn90 ] -1.570796326794897 -0.000000000231079 + [rFeOE] 5.635126690100536 -0.017724934941725 + [a90 ] 1.570796326794897 -0.000000000032583 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.635126690100535 -0.017724934941725 + [a90 ] 1.570796326794897 -0.000000000032583 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.635126690100535 -0.017724934941725 + [a90 ] 1.570796326794897 -0.000000000032583 + [d0 ] -0.000000000000000 -0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 1.000000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 1.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 1.000000 + The eigenvalues of the Hessian matrix: + 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + 0.03888 0.03092 -0.02940 -0.03070 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.04267. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0274915693 -0.0145479119 1.8501403786 1.8355924668 + rFeCE 0.0178526705 -0.0094472263 1.8328103751 1.8233631488 + rFeOA -0.0207886251 0.0110008666 2.9943606128 3.0053614794 + rFeOE -0.0177249349 0.0093796316 2.9819806103 2.9913602419 +-------------------------------------------------------------------------- + Minimum force: 0.017724935 / RMS force: 0.021335677 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0261627575 0.0261627575 0.0307023713 + Rotational constants (in MHz): + 784.3398462973 784.3398462973 920.4340638371 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.46876706 -0.00000000 + C 6 -2.98402649 0.00000000 -1.72282850 + C 6 -0.00000000 -0.00000000 3.44565699 + C 6 2.98402649 -0.00000000 -1.72282850 + C 6 -0.00000000 3.46876706 0.00000000 + O 8 0.00000000 -5.67931013 -0.00000000 + O 8 -0.00000000 5.67931013 0.00000000 + O 8 -4.89551311 0.00000000 -2.82642581 + O 8 -0.00000000 -0.00000000 5.65285163 + O 8 4.89551311 -0.00000000 -2.82642581 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.83559 0.00000 + C [ 3] 1.82336 2.58729 0.00000 + C [ 4] 1.82336 2.58729 3.15816 0.00000 + C [ 5] 1.82336 2.58729 3.15816 3.15816 0.00000 + C [ 6] 1.83559 3.67118 2.58729 2.58729 2.58729 + O [ 7] 3.00536 1.16977 3.51523 3.51523 3.51523 + O [ 8] 3.00536 4.84095 3.51523 3.51523 3.51523 + O [ 9] 2.99136 3.50965 1.16800 4.21037 4.21037 + O [10] 2.99136 3.50965 4.21037 1.16800 4.21037 + O [11] 2.99136 3.50965 4.21037 4.21037 1.16800 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.84095 0.00000 + O [ 8] 1.16977 6.01072 0.00000 + O [ 9] 3.50965 4.24033 4.24033 0.00000 + O [10] 3.50965 4.24033 4.24033 5.18119 0.00000 + O [11] 3.50965 4.24033 4.24033 5.18119 5.18119 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0261627575 0.0307023713 0.0261627575 + Rotational constants (in MHz): + 784.3398462973 920.4340638371 784.3398462973 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.73/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.468767055671851 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 792.1732505440 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.60/ 0.13 SECONDS. + @TWOEL-I, 4282021 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13294727 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6957552 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8574647 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33108947. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 56.57/ 18.12 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 58.33/ 18.26 seconds. +--executable xvmol finished with status 0 in 18.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.42/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.800527544523447 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.973539771151081 0.7368137294D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.971818582157994 0.7279255979D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.974335097395851 0.1245815940D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.974473439350277 0.3041047278D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.974485181965520 0.1161404078D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.974488315350754 0.2414472689D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.974488649930208 0.4416460321D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.974488700728671 0.4043410917D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.974488739847857 0.5431096155D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.974488760315580 0.5508793163D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.974488763547015 0.9353167281D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.974488764530179 0.7486574469D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.974488764577472 0.4038133432D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.974488764613398 0.6077670358D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1825.974488764595662 0.1255864320D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1825.974488764604303 0.5262453433D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1825.974488764621583 0.3090281178D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1825.974488764602029 0.4752349394D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000554 + E(SCF)= -1825.974488764606576 0.8024509096D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 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1.2617096102 34.3328639431 E' B1 (2) + 107 99 1.2887643537 35.0690609411 A2' B1 (2) + 108 172 1.3137075211 35.7477990333 A1'' A2 (4) + 109 46 1.3205354923 35.9335975747 A1' A1 (1) + 110 100 1.3229464307 35.9992025433 E' B1 (2) + 111 47 1.3229464307 35.9992025438 E' A1 (1) + 112 144 1.3439126986 36.5697236978 E'' B2 (3) + 113 173 1.3439126986 36.5697236984 E'' A2 (4) + 114 174 1.3850125476 37.6881074460 E'' A2 (4) + 115 145 1.3850125476 37.6881074467 E'' B2 (3) + 116 101 1.3967777327 38.0082544088 E' B1 (2) + 117 48 1.3967777328 38.0082544105 E' A1 (1) + 118 102 1.4370273390 39.1035018781 A2' B1 (2) + 119 146 1.4469299689 39.3729661366 A2'' B2 (3) + 120 49 1.4821264291 40.3307105095 E' A1 (1) + 121 103 1.4821264291 40.3307105103 E' B1 (2) + 122 175 1.4992145671 40.7957023848 E'' A2 (4) + 123 147 1.4992145672 40.7957023874 E'' B2 (3) + 124 50 1.5764715334 42.8979713152 A1' A1 (1) + 125 104 1.5873302720 43.1934526126 E' B1 (2) + 126 51 1.5873302724 43.1934526240 E' A1 (1) + 127 148 1.5937502170 43.3681481998 A2'' B2 (3) + 128 149 1.6910633105 46.0161720951 E'' B2 (3) + 129 176 1.6910633106 46.0161720973 E'' A2 (4) + 130 105 1.7179470917 46.7477169727 E' B1 (2) + 131 52 1.7179470919 46.7477169780 E' A1 (1) + 132 53 1.7480213258 47.5660784865 A1' A1 (1) + 133 150 1.8110030684 49.2798988338 A2'' B2 (3) + 134 106 1.8310317072 49.8249058018 E' B1 (2) + 135 54 1.8310317073 49.8249058055 E' A1 (1) + 136 55 1.9594599251 53.3196152777 A1' A1 (1) + 137 56 2.1126481572 57.4880789938 A1' A1 (1) + 138 151 2.1272265798 57.8847780416 A2'' B2 (3) + 139 107 2.1467023120 58.4147396573 E' B1 (2) + 140 57 2.1467023120 58.4147396583 E' A1 (1) + 141 58 2.1614827326 58.8169353498 A1' A1 (1) + 142 177 2.2875506435 62.2474176085 E'' A2 (4) + 143 152 2.2875506436 62.2474176087 E'' B2 (3) + 144 59 2.4693977748 67.1957296165 A1' A1 (1) + 145 108 2.5054689771 68.1772769323 E' B1 (2) + 146 60 2.5054689773 68.1772769382 E' A1 (1) + 147 153 2.8153964890 76.6108332840 A2'' B2 (3) + 148 61 2.8804351321 78.3806247372 A1' A1 (1) + 149 154 2.9160793428 79.3505530209 E'' B2 (3) + 150 178 2.9160793428 79.3505530209 E'' A2 (4) + 151 109 2.9176828632 79.3941870291 E' B1 (2) + 152 62 2.9176828632 79.3941870291 E' A1 (1) + 153 179 2.9330650484 79.8127575697 A1'' A2 (4) + 154 63 2.9365305582 79.9070588859 E' A1 (1) + 155 110 2.9365305584 79.9070588905 E' B1 (2) + 156 180 2.9380766795 79.9491309855 E'' A2 (4) + 157 155 2.9380766797 79.9491309901 E'' B2 (3) + 158 64 2.9523435240 80.3373515614 A1' A1 (1) + 159 65 3.0618530978 83.3172585591 E' A1 (1) + 160 111 3.0618530978 83.3172585597 E' B1 (2) + 161 112 3.2207080285 87.6399209821 A2' B1 (2) + 162 156 3.2887345623 89.4910170755 E'' B2 (3) + 163 181 3.2887345624 89.4910170773 E'' A2 (4) + 164 113 3.4536797557 93.9794039736 E' B1 (2) + 165 66 3.4536797557 93.9794039744 E' A1 (1) + 166 182 3.4704772871 94.4364880412 E'' A2 (4) + 167 157 3.4704772871 94.4364880415 E'' B2 (3) + 168 158 3.4735021184 94.5187978852 A2'' B2 (3) + 169 67 3.5431017942 96.4127013468 A1' A1 (1) + 170 114 3.5559764724 96.7630391506 E' B1 (2) + 171 68 3.5559764725 96.7630391538 E' A1 (1) + 172 159 3.7732694510 102.6758817014 E'' B2 (3) + 173 183 3.7732694510 102.6758817022 E'' A2 (4) + 174 160 3.8180474661 103.8943534393 A2'' B2 (3) + 175 69 3.8209280238 103.9727373981 A1' A1 (1) + 176 70 3.8510621190 104.7927278172 E' A1 (1) + 177 115 3.8510621191 104.7927278203 E' B1 (2) + 178 116 3.9551512007 107.6251357277 A2' B1 (2) + 179 71 3.9757568627 108.1858442969 A1' A1 (1) + 180 72 4.1966338886 114.1962137320 E' A1 (1) + 181 117 4.1966338886 114.1962137331 E' B1 (2) + 182 161 4.4431309488 120.9037397432 A2'' B2 (3) + 183 73 4.5198280828 122.9907748621 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 60.87/ 3.99 seconds. +--executable xvscf finished with status 0 in 4.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4282021 AO integrals were read. + 2613430 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6957552 AO integrals were read. + 4784347 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13294727 AO integrals were read. + 9139880 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8574647 AO integrals were read. + 6547192 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5193773 1 83 0.1477366 2 + 2 -1.4979977 1 84 0.3720001 2 + 3 -1.4978182 1 85 0.5375190 2 + 4 -0.8686957 1 86 0.6690009 2 + 5 -0.8087749 1 87 0.7345987 2 + 6 -0.8080374 1 88 0.7713651 2 + 7 -0.7274379 1 89 0.8616354 2 + 8 -0.6622240 1 90 0.9199859 2 + 9 -0.6407144 1 91 1.0131817 2 + 10 -0.6215349 1 92 1.2166023 2 + 11 -0.6075356 1 93 1.2617096 2 + 12 -0.3489184 1 94 1.2887644 2 + 13 -1.4978182 2 95 1.3229464 2 + 14 -0.8087749 2 96 1.3967777 2 + 15 -0.6622240 2 97 1.4370273 2 + 16 -0.6407144 2 98 1.4821264 2 + 17 -0.6284714 2 99 1.5873303 2 + 18 -0.6215349 2 100 1.7179471 2 + 19 -0.3489184 2 101 1.8310317 2 + 20 -1.5192701 3 102 2.1467023 2 + 21 -0.8295532 3 103 2.5054690 2 + 22 -0.6666807 3 104 2.9176829 2 + 23 -0.6644237 3 105 2.9365306 2 + 24 -0.6216439 3 106 3.0618531 2 + 25 -0.5991578 3 107 3.2207080 2 + 26 -0.4868123 3 108 3.4536798 2 + 27 -0.6644237 4 109 3.5559765 2 + 28 -0.6216439 4 110 3.8510621 2 + 29 -0.4868123 4 111 3.9551512 2 + 30 0.0809589 1 112 4.1966339 2 + 31 0.1075111 1 113 0.0842357 3 + 32 0.1264456 1 114 0.1029290 3 + 33 0.1477366 1 115 0.1429257 3 + 34 0.2649671 1 116 0.2045067 3 + 35 0.3449818 1 117 0.4303656 3 + 36 0.3720001 1 118 0.4740788 3 + 37 0.4819343 1 119 0.6453577 3 + 38 0.5341692 1 120 0.7000573 3 + 39 0.5375190 1 121 0.7743216 3 + 40 0.6690009 1 122 0.8707425 3 + 41 0.6895004 1 123 0.8870837 3 + 42 0.7345987 1 124 1.0183606 3 + 43 0.8341084 1 125 1.2212528 3 + 44 0.8616354 1 126 1.2432174 3 + 45 0.9196579 1 127 1.2512275 3 + 46 0.9199859 1 128 1.3439127 3 + 47 0.9882261 1 129 1.3850125 3 + 48 1.0131817 1 130 1.4469300 3 + 49 1.0651998 1 131 1.4992146 3 + 50 1.2166023 1 132 1.5937502 3 + 51 1.2617096 1 133 1.6910633 3 + 52 1.3205355 1 134 1.8110031 3 + 53 1.3229464 1 135 2.1272266 3 + 54 1.3967777 1 136 2.2875506 3 + 55 1.4821264 1 137 2.8153965 3 + 56 1.5764715 1 138 2.9160793 3 + 57 1.5873303 1 139 2.9380767 3 + 58 1.7179471 1 140 3.2887346 3 + 59 1.7480213 1 141 3.4704773 3 + 60 1.8310317 1 142 3.4735021 3 + 61 1.9594599 1 143 3.7732695 3 + 62 2.1126482 1 144 3.8180475 3 + 63 2.1467023 1 145 4.4431309 3 + 64 2.1614827 1 146 0.0842357 4 + 65 2.4693978 1 147 0.2045067 4 + 66 2.5054690 1 148 0.4303656 4 + 67 2.8804351 1 149 0.7000573 4 + 68 2.9176829 1 150 0.8707425 4 + 69 2.9365306 1 151 1.2212528 4 + 70 2.9523435 1 152 1.2512275 4 + 71 3.0618531 1 153 1.3137075 4 + 72 3.4536798 1 154 1.3439127 4 + 73 3.5431018 1 155 1.3850125 4 + 74 3.5559765 1 156 1.4992146 4 + 75 3.8209280 1 157 1.6910633 4 + 76 3.8510621 1 158 2.2875506 4 + 77 3.9757569 1 159 2.9160793 4 + 78 4.1966339 1 160 2.9330650 4 + 79 4.5198281 1 161 2.9380767 4 + 80 0.1075111 2 162 3.2887346 4 + 81 0.1264456 2 163 3.4704773 4 + 82 0.1316172 2 164 3.7732695 4 +------------------------------------------------------------------------ + -1.5193773368735597 -1.4979976972162994 -1.4978181988757697 -0.86869572848677257 -0.80877494982503129 -0.80803735757899198 -0.72743787804371518 -0.66222403786802375 -0.64071443100934533 -0.62153489670508211 -0.60753556066581227 -0.34891836234872270 -1.4978181986959016 -0.80877494966755359 -0.66222403782637973 -0.64071443114171411 -0.62847140475818242 -0.62153489670080231 -0.34891836308379032 -1.5192701013300143 -0.82955321811666560 -0.66668071411061647 -0.66442374641048796 -0.62164387051804670 -0.59915784780386228 -0.48681234372437932 -0.66442374636540280 -0.62164387037757418 -0.48681234378004185 8.0958909891803557E-002 0.10751109147522477 0.12644560385405482 0.14773659511782358 0.26496713542664851 0.34498176793464030 0.37200011605858013 0.48193426975723269 0.53416921776822457 0.53751895491871104 0.66900085415604549 0.68950042140631418 0.73459871493632145 0.83410841695919813 0.86163535196080421 0.91965792994749918 0.91998591052982015 0.98822614919293028 1.0131816667430897 1.0651997554251256 1.2166022660677547 1.2617096102024028 1.3205354923138295 1.3229464307135310 1.3967777327522370 1.4821264291009670 1.5764715334245611 1.5873302723729121 1.7179470918774118 1.7480213257563246 1.8310317073229183 1.9594599250576661 2.1126481571614404 2.1467023120285083 2.1614827326190849 2.4693977747740101 2.5054689773026144 2.8804351320566690 2.9176828631606631 2.9365305582335255 2.9523435240489322 3.0618530978131342 3.4536797557456174 3.5431017941868785 3.5559764724714631 3.8209280237502110 3.8510621189968428 3.9757568627283768 4.1966338885966508 4.5198280827610313 0.10751109131065145 0.12644560386159606 0.13161720487394180 0.14773659477721809 0.37200011597981897 0.53751895477795042 0.66900085408510268 0.73459871494839046 0.77136510702170835 0.86163535184534801 0.91998591054111312 1.0131816668317102 1.2166022660257492 1.2617096102173055 1.2887643537124658 1.3229464306957088 1.3967777326892654 1.4370273390118067 1.4821264291295244 1.5873302719551077 1.7179470916816153 1.8310317071874529 2.1467023119927888 2.5054689770845568 2.9176828631603851 2.9365305584033723 3.0618530978353649 3.2207080284676195 3.4536797557175647 3.5559764723526919 3.8510621191098959 3.9551512007170935 4.1966338886367875 8.4235683688369187E-002 0.10292899683642572 0.14292571843688751 0.20450673912627451 0.43036557425767097 0.47407883367222697 0.64535768853634146 0.70005727123650285 0.77432159485233598 0.87074247384948000 0.88708365185947025 1.0183606311564670 1.2212528043733535 1.2432173821741521 1.2512274747570744 1.3439126986009775 1.3850125476035433 1.4469299688974253 1.4992145672185604 1.5937502170431985 1.6910633104797403 1.8110030684379439 2.1272265797982497 2.2875506435552122 2.8153964889574872 2.9160793427694638 2.9380766797073985 3.2887345622981168 3.4704772871449654 3.4735021184263268 3.7732694509525935 3.8180474660946060 4.4431309487644519 8.4235683739322775E-002 0.20450673923955798 0.43036557417828497 0.70005727132880113 0.87074247388104242 1.2212528044373683 1.2512274748310590 1.3137075211426239 1.3439126986254266 1.3850125475791610 1.4992145671229140 1.6910633105587765 2.2875506435478501 2.9160793427697067 2.9330650484196776 2.9380766795359810 3.2887345623645943 3.4704772871333898 3.7732694509826801 + @CHECKOUT-I, Total execution time (CPU/WALL): 70.07/ 9.75 seconds. +--executable xvtran finished with status 0 in 9.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614354 + PPPH 9061415 + PPHH 1937320 + PHPH 1013665 + PHHH 433440 + HHHH 24655 + + TOTAL 23084849 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.974488764607 a.u. + E2(AA) = -0.338943176375 a.u. + E2(AB) = -1.494182978330 a.u. + E2(TOT) = -2.172069331080 a.u. + Total MP2 energy = -1828.146558095686 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07281 [ 19 19 83 83]-0.07281 [ 26 26 113 113]-0.07049 +[ 29 29 146 146]-0.07049 [ 29 26 146 113]-0.06053 [ 26 29 113 146]-0.06053 +[ 12 29 33 146]-0.05801 [ 29 12 146 33]-0.05801 [ 26 19 113 83]-0.05801 +[ 19 26 83 113]-0.05801 [ 12 26 33 113]-0.05362 [ 26 12 113 33]-0.05362 +[ 29 19 146 83]-0.05362 [ 19 29 83 146]-0.05362 [ 19 12 83 33]-0.05053 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7632839099. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.44/ 2.19 seconds. +--executable xintprc finished with status 0 in 2.22 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.172069331080 a.u. + The total correlation energy is -1.706296992146 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13162514E+00. + Largest element of DIIS residual : -0.13162514E+00. + The total correlation energy is -2.141180087922 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13475219E+00. + Largest element of DIIS residual : -0.42739678E-01. + The total correlation energy is -1.948979648102 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52985764E-01. + Largest element of DIIS residual : -0.21936926E-01. + The total correlation energy is -1.954489174960 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18560764E-01. + Largest element of DIIS residual : -0.10958314E-01. + The total correlation energy is -1.980736651188 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55289395E-02. + Largest element of DIIS residual : -0.53342801E-02. + The total correlation energy is -1.981539078337 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.44900035E-02. + Largest element of DIIS residual : -0.30696323E-02. + The total correlation energy is -1.981074010182 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.19449656E-02. + Largest element of DIIS residual : -0.10009442E-02. + The total correlation energy is -1.982408300184 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.69627339E-03. + Largest element of DIIS residual : 0.23359714E-03. + The total correlation energy is -1.982025255732 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.21539247E-03. + Largest element of DIIS residual : 0.20243492E-03. + The total correlation energy is -1.981946149019 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13903788E-03. + Largest element of DIIS residual : -0.77463566E-04. + The total correlation energy is -1.982022389342 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.60998202E-04. + Largest element of DIIS residual : 0.44948339E-04. + The total correlation energy is -1.981988332469 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.29072569E-04. + Largest element of DIIS residual : 0.22938436E-04. + The total correlation energy is -1.982009339729 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.15084173E-04. + Largest element of DIIS residual : -0.13703639E-04. + The total correlation energy is -1.982011539119 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11082744E-04. + Largest element of DIIS residual : 0.71173148E-05. + The total correlation energy is -1.982009546814 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.62778318E-05. + Largest element of DIIS residual : -0.26026400E-05. + The total correlation energy is -1.982010955616 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.13772089E-05. + Largest element of DIIS residual : -0.15573084E-05. + The total correlation energy is -1.982011810649 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.17620947E-05. + Largest element of DIIS residual : -0.10582509E-05. + The total correlation energy is -1.982011264473 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.76617565E-06. + Largest element of DIIS residual : -0.87577295E-06. + The total correlation energy is -1.982011884049 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.43719628E-06. + Largest element of DIIS residual : -0.37262353E-06. + The total correlation energy is -1.982011735782 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.34507892E-06. + Largest element of DIIS residual : -0.29896348E-06. + The total correlation energy is -1.982011864730 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17857507E-06. + Largest element of DIIS residual : -0.13119455E-06. + The total correlation energy is -1.982011895336 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75974083E-07. + Largest element of DIIS residual : -0.65808176E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.982011912078 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13613 [ 29 146 ]-0.13068 [ 26 113 ]-0.13068 +[ 11 35 ] 0.07636 [ 27 146 ]-0.07481 [ 23 113 ]-0.07481 +[ 17 82 ] 0.05294 [ 11 38 ] 0.04773 [ 24 116 ] 0.03875 +[ 28 147 ] 0.03875 [ 16 83 ]-0.03777 [ 9 33 ]-0.03777 +[ 15 81 ]-0.03398 [ 8 32 ]-0.03398 [ 11 45 ]-0.03221 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3217477476. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06098 [ 29 29 146 146]-0.06098 [ 12 12 33 33]-0.05205 +[ 19 19 83 83]-0.05205 [ 29 26 146 113]-0.04172 [ 26 29 113 146]-0.04172 +[ 29 11 146 34] 0.04068 [ 11 29 34 146] 0.04068 [ 26 11 113 34] 0.04068 +[ 11 26 34 113] 0.04068 [ 29 12 146 33]-0.03494 [ 12 29 33 146]-0.03494 +[ 26 19 113 83]-0.03494 [ 19 26 83 113]-0.03494 [ 19 19 83 80]-0.03313 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7417807797. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.172069331080 -1828.146558095686 DIIS + 1 -1.706296992146 -1827.680785756753 DIIS + 2 -2.141180087922 -1828.115668852528 DIIS + 3 -1.948979648102 -1827.923468412708 DIIS + 4 -1.954489174960 -1827.928977939566 DIIS + 5 -1.980736651188 -1827.955225415794 DIIS + 6 -1.981539078337 -1827.956027842944 DIIS + 7 -1.981074010182 -1827.955562774788 DIIS + 8 -1.982408300184 -1827.956897064791 DIIS + 9 -1.982025255732 -1827.956514020339 DIIS + 10 -1.981946149019 -1827.956434913626 DIIS + 11 -1.982022389342 -1827.956511153949 DIIS + 12 -1.981988332469 -1827.956477097075 DIIS + 13 -1.982009339729 -1827.956498104336 DIIS + 14 -1.982011539119 -1827.956500303725 DIIS + 15 -1.982009546814 -1827.956498311421 DIIS + 16 -1.982010955616 -1827.956499720223 DIIS + 17 -1.982011810649 -1827.956500575256 DIIS + 18 -1.982011264473 -1827.956500029079 DIIS + 19 -1.982011884049 -1827.956500648656 DIIS + 20 -1.982011735782 -1827.956500500389 DIIS + 21 -1.982011864730 -1827.956500629337 DIIS + 22 -1.982011912078 -1827.956500676685 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.956500676685 + E(CCSD + T(CCSD)) = -1828.116457321228 + E(CCSD(T)) = -1828.076838678887 + @CHECKOUT-I, Total execution time (CPU/WALL): 32287.06/ 1022.05 seconds. +--executable xvcc finished with status 0 in 1022.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.75078829E-01. + Largest element of DIIS residual : 0.75078829E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.70264182E-01. + Largest element of DIIS residual : 0.10092041E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11317022E-01. + Largest element of DIIS residual : 0.29308782E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23709070E-02. + Largest element of DIIS residual : -0.20168518E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.15012780E-02. + Largest element of DIIS residual : 0.82923193E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.76648722E-03. + Largest element of DIIS residual : 0.56963613E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.40043721E-03. + Largest element of DIIS residual : 0.31690779E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20647355E-03. + Largest element of DIIS residual : 0.12765276E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11955415E-03. + Largest element of DIIS residual : 0.89481346E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.33687978E-04. + Largest element of DIIS residual : 0.20135206E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27369700E-04. + Largest element of DIIS residual : -0.10504449E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10623756E-04. + Largest element of DIIS residual : 0.49333439E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.40618195E-05. + Largest element of DIIS residual : -0.26290117E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24551729E-05. + Largest element of DIIS residual : 0.16898999E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.11746339E-05. + Largest element of DIIS residual : -0.99924857E-06. + Convergence information after 16 iterations: + Largest element of residual vector : 0.90551519E-06. + Largest element of DIIS residual : 0.58719914E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.36469756E-06. + Largest element of DIIS residual : 0.36785504E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.35566797E-06. + Largest element of DIIS residual : 0.24540882E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12504047E-06. + Largest element of DIIS residual : -0.70114051E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1448.84/ 48.68 seconds. +--executable xlambda finished with status 0 in 48.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.974488764606576 0.0000000000D+00 + + + calling reload -8839428695402 -8839428695585 -8839428656979 -8839428623490 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000554 + E(SCF)= -1825.974488764606576 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3820653317 -7112.5675936256 A1' A1 (1) + 2 2 -31.9555487617 -869.5546891115 A1' A1 (1) + 3 118 -27.4412809094 -746.7152158117 A2'' B2 (3) + 4 3 -27.4311918998 -746.4406799041 E' A1 (1) + 5 74 -27.4311918998 -746.4406799040 E' B1 (2) + 6 119 -20.6921071578 -563.0608612238 E B2 (3) + 7 4 -20.6921061370 -563.0608334469 E A1 (1) + 8 5 -20.6660920707 -562.3529547166 A1 (1) + 9 75 -20.6660920705 -562.3529547111 B1 (2) + 10 6 -20.6660915316 -562.3529400466 A1 (1) + 11 120 -11.4217262881 -310.8009731150 E B2 (3) + 12 7 -11.4217244302 -310.8009225600 E A1 (1) + 13 8 -11.4028954484 -310.2885599163 A1 (1) + 14 9 -11.4028953761 -310.2885579487 A1 (1) + 15 76 -11.4028953759 -310.2885579439 B1 (2) + 16 10 -4.1349446554 -112.5175643546 A1' A1 (1) + 17 121 -2.7236534210 -74.1143774878 A2'' B2 (3) + 18 11 -2.7115382807 -73.7847077598 E' A1 (1) + 19 77 -2.7115382807 -73.7847077597 E' B1 (2) + 20 12 -1.5193773369 -41.3443592429 A1' A1 (1) + 21 122 -1.5192701013 -41.3414412154 A2'' B2 (3) + 22 13 -1.4979976972 -40.7625896713 A1' A1 (1) + 23 14 -1.4978181989 -40.7577052731 E' A1 (1) + 24 78 -1.4978181987 -40.7577052682 E' B1 (2) + 25 15 -0.8686957285 -23.6384125258 A1' A1 (1) + 26 123 -0.8295532181 -22.5732906689 A2'' B2 (3) + 27 16 -0.8087749498 -22.0078852440 E' A1 (1) + 28 79 -0.8087749497 -22.0078852397 E' B1 (2) + 29 17 -0.8080373576 -21.9878143386 A1' A1 (1) + 30 18 -0.7274378780 -19.7945909991 A1' A1 (1) + 31 124 -0.6666807141 -18.1413045170 A2'' B2 (3) + 32 125 -0.6644237464 -18.0798893036 E'' B2 (3) + 33 162 -0.6644237464 -18.0798893024 E'' A2 (4) + 34 19 -0.6622240379 -18.0200321911 E' A1 (1) + 35 80 -0.6622240378 -18.0200321900 E' B1 (2) + 36 81 -0.6407144311 -17.4347260357 E' B1 (2) + 37 20 -0.6407144310 -17.4347260321 E' A1 (1) + 38 82 -0.6284714048 -17.1015763508 A2' B1 (2) + 39 126 -0.6216438705 -16.9157896989 E'' B2 (3) + 40 163 -0.6216438704 -16.9157896951 E'' A2 (4) + 41 21 -0.6215348967 -16.9128243707 E' A1 (1) + 42 83 -0.6215348967 -16.9128243706 E' B1 (2) + 43 22 -0.6075355607 -16.5318830704 A1' A1 (1) + 44 127 -0.5991578478 -16.3039139137 A2'' B2 (3) + 45 164 -0.4868123438 -13.2468373305 E'' A2 (4) + 46 128 -0.4868123437 -13.2468373289 E'' B2 (3) + 47 84 -0.3489183631 -9.4945513532 E' B1 (2) + 48 23 -0.3489183623 -9.4945513332 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0809589099 2.2030039367 A1' A1 (1) + 50 129 0.0842356837 2.2921694848 E'' B2 (3) + 51 165 0.0842356837 2.2921694862 E'' A2 (4) + 52 130 0.1029289968 2.8008403959 A2'' B2 (3) + 53 85 0.1075110913 2.9255255254 E' B1 (2) + 54 25 0.1075110915 2.9255255299 E' A1 (1) + 55 26 0.1264456039 3.4407598057 E' A1 (1) + 56 86 0.1264456039 3.4407598059 E' B1 (2) + 57 87 0.1316172049 3.5814862239 A2' B1 (2) + 58 131 0.1429257184 3.8892065221 A2'' B2 (3) + 59 88 0.1477365948 4.0201171227 E' B1 (2) + 60 27 0.1477365951 4.0201171320 E' A1 (1) + 61 132 0.2045067391 5.5649112862 E'' B2 (3) + 62 166 0.2045067392 5.5649112893 E'' A2 (4) + 63 28 0.2649671354 7.2101223105 A1' A1 (1) + 64 29 0.3449817679 9.3874311533 A1' A1 (1) + 65 89 0.3720001160 10.1226377808 E' B1 (2) + 66 30 0.3720001161 10.1226377829 E' A1 (1) + 67 167 0.4303655742 11.7108426411 E'' A2 (4) + 68 133 0.4303655743 11.7108426433 E'' B2 (3) + 69 134 0.4740788337 12.9003409049 A2'' B2 (3) + 70 31 0.4819342698 13.1140981880 A1' A1 (1) + 71 32 0.5341692178 14.5354833852 A1' A1 (1) + 72 90 0.5375189548 14.6266343632 E' B1 (2) + 73 33 0.5375189549 14.6266343671 E' A1 (1) + 74 135 0.6453576885 17.5610754929 A2'' B2 (3) + 75 91 0.6690008541 18.2044387354 E' B1 (2) + 76 34 0.6690008542 18.2044387374 E' A1 (1) + 77 35 0.6895004214 18.7622603213 A1' A1 (1) + 78 136 0.7000572712 19.0495268096 E'' B2 (3) + 79 168 0.7000572713 19.0495268121 E'' A2 (4) + 80 36 0.7345987149 19.9894472773 E' A1 (1) + 81 92 0.7345987149 19.9894472776 E' B1 (2) + 82 93 0.7713651070 20.9899116685 A2' B1 (2) + 83 137 0.7743215949 21.0703617924 A2'' B2 (3) + 84 37 0.8341084170 22.6972439310 A1' A1 (1) + 85 94 0.8616353518 23.4462899101 E' B1 (2) + 86 38 0.8616353520 23.4462899132 E' A1 (1) + 87 138 0.8707424738 23.6941072986 E'' B2 (3) + 88 169 0.8707424739 23.6941072994 E'' A2 (4) + 89 139 0.8870836519 24.1387733586 A2'' B2 (3) + 90 39 0.9196579299 25.0251645287 A1' A1 (1) + 91 40 0.9199859105 25.0340893340 E' A1 (1) + 92 95 0.9199859105 25.0340893343 E' B1 (2) + 93 41 0.9882261492 26.8910006316 A1' A1 (1) + 94 42 1.0131816667 27.5700747876 E' A1 (1) + 95 96 1.0131816668 27.5700747900 E' B1 (2) + 96 140 1.0183606312 27.7110015739 A2'' B2 (3) + 97 43 1.0651997554 28.9855589425 A1' A1 (1) + 98 97 1.2166022660 33.1054307061 E' B1 (2) + 99 44 1.2166022661 33.1054307073 E' A1 (1) + 100 141 1.2212528044 33.2319782881 E'' B2 (3) + 101 170 1.2212528044 33.2319782899 E'' A2 (4) + 102 142 1.2432173822 33.8296648359 A2'' B2 (3) + 103 143 1.2512274748 34.0476305362 E'' B2 (3) + 104 171 1.2512274748 34.0476305382 E'' A2 (4) + 105 45 1.2617096102 34.3328639427 E' A1 (1) + 106 98 1.2617096102 34.3328639431 E' B1 (2) + 107 99 1.2887643537 35.0690609411 A2' B1 (2) + 108 172 1.3137075211 35.7477990333 A1'' A2 (4) + 109 46 1.3205354923 35.9335975747 A1' A1 (1) + 110 100 1.3229464307 35.9992025433 E' B1 (2) + 111 47 1.3229464307 35.9992025438 E' A1 (1) + 112 144 1.3439126986 36.5697236978 E'' B2 (3) + 113 173 1.3439126986 36.5697236984 E'' A2 (4) + 114 174 1.3850125476 37.6881074460 E'' A2 (4) + 115 145 1.3850125476 37.6881074467 E'' B2 (3) + 116 101 1.3967777327 38.0082544088 E' B1 (2) + 117 48 1.3967777328 38.0082544105 E' A1 (1) + 118 102 1.4370273390 39.1035018781 A2' B1 (2) + 119 146 1.4469299689 39.3729661366 A2'' B2 (3) + 120 49 1.4821264291 40.3307105095 E' A1 (1) + 121 103 1.4821264291 40.3307105103 E' B1 (2) + 122 175 1.4992145671 40.7957023848 E'' A2 (4) + 123 147 1.4992145672 40.7957023874 E'' B2 (3) + 124 50 1.5764715334 42.8979713152 A1' A1 (1) + 125 104 1.5873302720 43.1934526126 E' B1 (2) + 126 51 1.5873302724 43.1934526240 E' A1 (1) + 127 148 1.5937502170 43.3681481998 A2'' B2 (3) + 128 149 1.6910633105 46.0161720951 E'' B2 (3) + 129 176 1.6910633106 46.0161720973 E'' A2 (4) + 130 105 1.7179470917 46.7477169727 E' B1 (2) + 131 52 1.7179470919 46.7477169780 E' A1 (1) + 132 53 1.7480213258 47.5660784865 A1' A1 (1) + 133 150 1.8110030684 49.2798988338 A2'' B2 (3) + 134 106 1.8310317072 49.8249058018 E' B1 (2) + 135 54 1.8310317073 49.8249058055 E' A1 (1) + 136 55 1.9594599251 53.3196152777 A1' A1 (1) + 137 56 2.1126481572 57.4880789938 A1' A1 (1) + 138 151 2.1272265798 57.8847780416 A2'' B2 (3) + 139 107 2.1467023120 58.4147396573 E' B1 (2) + 140 57 2.1467023120 58.4147396583 E' A1 (1) + 141 58 2.1614827326 58.8169353498 A1' A1 (1) + 142 177 2.2875506435 62.2474176085 E'' A2 (4) + 143 152 2.2875506436 62.2474176087 E'' B2 (3) + 144 59 2.4693977748 67.1957296165 A1' A1 (1) + 145 108 2.5054689771 68.1772769323 E' B1 (2) + 146 60 2.5054689773 68.1772769382 E' A1 (1) + 147 153 2.8153964890 76.6108332840 A2'' B2 (3) + 148 61 2.8804351321 78.3806247372 A1' A1 (1) + 149 154 2.9160793428 79.3505530209 E'' B2 (3) + 150 178 2.9160793428 79.3505530209 E'' A2 (4) + 151 109 2.9176828632 79.3941870291 E' B1 (2) + 152 62 2.9176828632 79.3941870291 E' A1 (1) + 153 179 2.9330650484 79.8127575697 A1'' A2 (4) + 154 63 2.9365305582 79.9070588859 E' A1 (1) + 155 110 2.9365305584 79.9070588905 E' B1 (2) + 156 180 2.9380766795 79.9491309855 E'' A2 (4) + 157 155 2.9380766797 79.9491309901 E'' B2 (3) + 158 64 2.9523435240 80.3373515614 A1' A1 (1) + 159 65 3.0618530978 83.3172585591 E' A1 (1) + 160 111 3.0618530978 83.3172585597 E' B1 (2) + 161 112 3.2207080285 87.6399209821 A2' B1 (2) + 162 156 3.2887345623 89.4910170755 E'' B2 (3) + 163 181 3.2887345624 89.4910170773 E'' A2 (4) + 164 113 3.4536797557 93.9794039736 E' B1 (2) + 165 66 3.4536797557 93.9794039744 E' A1 (1) + 166 182 3.4704772871 94.4364880412 E'' A2 (4) + 167 157 3.4704772871 94.4364880415 E'' B2 (3) + 168 158 3.4735021184 94.5187978852 A2'' B2 (3) + 169 67 3.5431017942 96.4127013468 A1' A1 (1) + 170 114 3.5559764724 96.7630391506 E' B1 (2) + 171 68 3.5559764725 96.7630391538 E' A1 (1) + 172 159 3.7732694510 102.6758817014 E'' B2 (3) + 173 183 3.7732694510 102.6758817022 E'' A2 (4) + 174 160 3.8180474661 103.8943534393 A2'' B2 (3) + 175 69 3.8209280238 103.9727373981 A1' A1 (1) + 176 70 3.8510621190 104.7927278172 E' A1 (1) + 177 115 3.8510621191 104.7927278203 E' B1 (2) + 178 116 3.9551512007 107.6251357277 A2' B1 (2) + 179 71 3.9757568627 108.1858442969 A1' A1 (1) + 180 72 4.1966338886 114.1962137320 E' A1 (1) + 181 117 4.1966338886 114.1962137331 E' B1 (2) + 182 161 4.4431309488 120.9037397432 A2'' B2 (3) + 183 73 4.5198280828 122.9907748621 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.70/ 0.62 seconds. +--executable xvscf finished with status 0 in 0.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4282021 AO integrals were read. + 4660723 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6957552 AO integrals were read. + 7510725 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13294727 AO integrals were read. + 14421131 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8574647 AO integrals were read. + 9327093 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3820653 1 93 3.5559765 1 + 2 -31.9555488 1 94 3.8209280 1 + 3 -27.4311919 1 95 3.8510621 1 + 4 -20.6921061 1 96 3.9757569 1 + 5 -20.6660921 1 97 4.1966339 1 + 6 -20.6660915 1 98 4.5198281 1 + 7 -11.4217244 1 99 0.1075111 2 + 8 -11.4028954 1 100 0.1264456 2 + 9 -11.4028954 1 101 0.1316172 2 + 10 -4.1349447 1 102 0.1477366 2 + 11 -2.7115383 1 103 0.3720001 2 + 12 -1.5193773 1 104 0.5375190 2 + 13 -1.4979977 1 105 0.6690009 2 + 14 -1.4978182 1 106 0.7345987 2 + 15 -0.8686957 1 107 0.7713651 2 + 16 -0.8087749 1 108 0.8616354 2 + 17 -0.8080374 1 109 0.9199859 2 + 18 -0.7274379 1 110 1.0131817 2 + 19 -0.6622240 1 111 1.2166023 2 + 20 -0.6407144 1 112 1.2617096 2 + 21 -0.6215349 1 113 1.2887644 2 + 22 -0.6075356 1 114 1.3229464 2 + 23 -0.3489184 1 115 1.3967777 2 + 24 -27.4311919 2 116 1.4370273 2 + 25 -20.6660921 2 117 1.4821264 2 + 26 -11.4028954 2 118 1.5873303 2 + 27 -2.7115383 2 119 1.7179471 2 + 28 -1.4978182 2 120 1.8310317 2 + 29 -0.8087749 2 121 2.1467023 2 + 30 -0.6622240 2 122 2.5054690 2 + 31 -0.6407144 2 123 2.9176829 2 + 32 -0.6284714 2 124 2.9365306 2 + 33 -0.6215349 2 125 3.0618531 2 + 34 -0.3489184 2 126 3.2207080 2 + 35 -27.4412809 3 127 3.4536798 2 + 36 -20.6921072 3 128 3.5559765 2 + 37 -11.4217263 3 129 3.8510621 2 + 38 -2.7236534 3 130 3.9551512 2 + 39 -1.5192701 3 131 4.1966339 2 + 40 -0.8295532 3 132 0.0842357 3 + 41 -0.6666807 3 133 0.1029290 3 + 42 -0.6644237 3 134 0.1429257 3 + 43 -0.6216439 3 135 0.2045067 3 + 44 -0.5991578 3 136 0.4303656 3 + 45 -0.4868123 3 137 0.4740788 3 + 46 -0.6644237 4 138 0.6453577 3 + 47 -0.6216439 4 139 0.7000573 3 + 48 -0.4868123 4 140 0.7743216 3 + 49 0.0809589 1 141 0.8707425 3 + 50 0.1075111 1 142 0.8870837 3 + 51 0.1264456 1 143 1.0183606 3 + 52 0.1477366 1 144 1.2212528 3 + 53 0.2649671 1 145 1.2432174 3 + 54 0.3449818 1 146 1.2512275 3 + 55 0.3720001 1 147 1.3439127 3 + 56 0.4819343 1 148 1.3850125 3 + 57 0.5341692 1 149 1.4469300 3 + 58 0.5375190 1 150 1.4992146 3 + 59 0.6690009 1 151 1.5937502 3 + 60 0.6895004 1 152 1.6910633 3 + 61 0.7345987 1 153 1.8110031 3 + 62 0.8341084 1 154 2.1272266 3 + 63 0.8616354 1 155 2.2875506 3 + 64 0.9196579 1 156 2.8153965 3 + 65 0.9199859 1 157 2.9160793 3 + 66 0.9882261 1 158 2.9380767 3 + 67 1.0131817 1 159 3.2887346 3 + 68 1.0651998 1 160 3.4704773 3 + 69 1.2166023 1 161 3.4735021 3 + 70 1.2617096 1 162 3.7732695 3 + 71 1.3205355 1 163 3.8180475 3 + 72 1.3229464 1 164 4.4431309 3 + 73 1.3967777 1 165 0.0842357 4 + 74 1.4821264 1 166 0.2045067 4 + 75 1.5764715 1 167 0.4303656 4 + 76 1.5873303 1 168 0.7000573 4 + 77 1.7179471 1 169 0.8707425 4 + 78 1.7480213 1 170 1.2212528 4 + 79 1.8310317 1 171 1.2512275 4 + 80 1.9594599 1 172 1.3137075 4 + 81 2.1126482 1 173 1.3439127 4 + 82 2.1467023 1 174 1.3850125 4 + 83 2.1614827 1 175 1.4992146 4 + 84 2.4693978 1 176 1.6910633 4 + 85 2.5054690 1 177 2.2875506 4 + 86 2.8804351 1 178 2.9160793 4 + 87 2.9176829 1 179 2.9330650 4 + 88 2.9365306 1 180 2.9380767 4 + 89 2.9523435 1 181 3.2887346 4 + 90 3.0618531 1 182 3.4704773 4 + 91 3.4536798 1 183 3.7732695 4 + 92 3.5431018 1 +------------------------------------------------------------------------ + -261.38206533173354 -31.955548761679594 -27.431191899789319 -20.692106136982698 -20.666092070737946 -20.666091531627433 -11.421724430224790 -11.402895448390424 -11.402895376082013 -4.1349446553548939 -2.7115382806960335 -1.5193773368735597 -1.4979976972162994 -1.4978181988757697 -0.86869572848677257 -0.80877494982503129 -0.80803735757899198 -0.72743787804371518 -0.66222403786802375 -0.64071443100934533 -0.62153489670508211 -0.60753556066581227 -0.34891836234872270 -27.431191899785325 -20.666092070537125 -11.402895375906652 -2.7115382806910500 -1.4978181986959016 -0.80877494966755359 -0.66222403782637973 -0.64071443114171411 -0.62847140475818242 -0.62153489670080231 -0.34891836308379032 -27.441280909361879 -20.692107157764816 -11.421726288085845 -2.7236534210082075 -1.5192701013300143 -0.82955321811666560 -0.66668071411061647 -0.66442374641048796 -0.62164387051804670 -0.59915784780386228 -0.48681234372437932 -0.66442374636540280 -0.62164387037757418 -0.48681234378004185 8.0958909891803557E-002 0.10751109147522477 0.12644560385405482 0.14773659511782358 0.26496713542664851 0.34498176793464030 0.37200011605858013 0.48193426975723269 0.53416921776822457 0.53751895491871104 0.66900085415604549 0.68950042140631418 0.73459871493632145 0.83410841695919813 0.86163535196080421 0.91965792994749918 0.91998591052982015 0.98822614919293028 1.0131816667430897 1.0651997554251256 1.2166022660677547 1.2617096102024028 1.3205354923138295 1.3229464307135310 1.3967777327522370 1.4821264291009670 1.5764715334245611 1.5873302723729121 1.7179470918774118 1.7480213257563246 1.8310317073229183 1.9594599250576661 2.1126481571614404 2.1467023120285083 2.1614827326190849 2.4693977747740101 2.5054689773026144 2.8804351320566690 2.9176828631606631 2.9365305582335255 2.9523435240489322 3.0618530978131342 3.4536797557456174 3.5431017941868785 3.5559764724714631 3.8209280237502110 3.8510621189968428 3.9757568627283768 4.1966338885966508 4.5198280827610313 0.10751109131065145 0.12644560386159606 0.13161720487394180 0.14773659477721809 0.37200011597981897 0.53751895477795042 0.66900085408510268 0.73459871494839046 0.77136510702170835 0.86163535184534801 0.91998591054111312 1.0131816668317102 1.2166022660257492 1.2617096102173055 1.2887643537124658 1.3229464306957088 1.3967777326892654 1.4370273390118067 1.4821264291295244 1.5873302719551077 1.7179470916816153 1.8310317071874529 2.1467023119927888 2.5054689770845568 2.9176828631603851 2.9365305584033723 3.0618530978353649 3.2207080284676195 3.4536797557175647 3.5559764723526919 3.8510621191098959 3.9551512007170935 4.1966338886367875 8.4235683688369187E-002 0.10292899683642572 0.14292571843688751 0.20450673912627451 0.43036557425767097 0.47407883367222697 0.64535768853634146 0.70005727123650285 0.77432159485233598 0.87074247384948000 0.88708365185947025 1.0183606311564670 1.2212528043733535 1.2432173821741521 1.2512274747570744 1.3439126986009775 1.3850125476035433 1.4469299688974253 1.4992145672185604 1.5937502170431985 1.6910633104797403 1.8110030684379439 2.1272265797982497 2.2875506435552122 2.8153964889574872 2.9160793427694638 2.9380766797073985 3.2887345622981168 3.4704772871449654 3.4735021184263268 3.7732694509525935 3.8180474660946060 4.4431309487644519 8.4235683739322775E-002 0.20450673923955798 0.43036557417828497 0.70005727132880113 0.87074247388104242 1.2212528044373683 1.2512274748310590 1.3137075211426239 1.3439126986254266 1.3850125475791610 1.4992145671229140 1.6910633105587765 2.2875506435478501 2.9160793427697067 2.9330650484196776 2.9380766795359810 3.2887345623645943 3.4704772871333898 3.7732694509826801 + @CHECKOUT-I, Total execution time (CPU/WALL): 83.18/ 12.00 seconds. +--executable xvtran finished with status 0 in 12.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614354 + PPPH 15041437 + PPHH 5346932 + PHPH 2759587 + PHHH 1971719 + HHHH 185643 + + TOTAL 35919672 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.16/ 2.84 seconds. +--executable xintprc finished with status 0 in 2.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.86/ 1.86 seconds. +--executable xfillfc finished with status 0 in 1.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00135 2.00116 2.00116 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98356 1.98339 1.98339 1.98334 1.98324 + 1.96501 1.96459 1.96459 1.96426 1.96391 1.95707 1.94111 1.94111 + 1.94088 1.94001 1.94001 1.93948 1.93948 1.93815 1.93329 1.93329 + 1.93300 1.93300 1.93013 1.91750 1.90081 1.90081 1.87942 1.87942 + 0.12049 0.12049 0.10850 0.10850 0.07931 0.07924 0.07609 0.07573 + 0.07573 0.06497 0.06497 0.02843 0.02685 0.02685 0.02683 0.02472 + 0.02250 0.02250 0.01976 0.01697 0.01697 0.01494 0.01211 0.01211 + 0.01169 0.01163 0.01139 0.01033 0.01033 0.00940 0.00884 0.00884 + 0.00835 0.00830 0.00823 0.00823 0.00803 0.00803 0.00799 0.00799 + 0.00762 0.00762 0.00717 0.00717 0.00717 0.00700 0.00697 0.00629 + 0.00556 0.00556 0.00548 0.00548 0.00539 0.00539 0.00492 0.00487 + 0.00482 0.00482 0.00473 0.00473 0.00458 0.00458 0.00438 0.00423 + 0.00423 0.00383 0.00381 0.00381 0.00379 0.00336 0.00336 0.00321 + 0.00321 0.00285 0.00281 0.00270 0.00270 0.00242 0.00242 0.00237 + 0.00234 0.00234 0.00226 0.00224 0.00224 0.00210 0.00208 0.00208 + 0.00197 0.00197 0.00194 0.00168 0.00147 0.00147 0.00145 0.00145 + 0.00143 0.00126 0.00126 0.00125 0.00123 0.00123 0.00121 0.00121 + 0.00118 0.00117 0.00100 0.00099 0.00096 0.00096 0.00094 0.00082 + 0.00082 0.00063 0.00063 0.00061 0.00056 0.00056 0.00054 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00007 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 329.26/ 15.70 seconds. +--executable xdens finished with status 0 in 15.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.74/ 3.98 seconds. +--executable xanti finished with status 0 in 4.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.54/ 3.59 seconds. +--executable xbcktrn finished with status 0 in 3.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000001 + C #2 y -2.8119580687 + C #2 z -0.0000000000 + C #3 x -2.4196725673 + C #3 z -1.3969986081 + C #4 z 1.3969986081 + O #5 y 3.3535765945 + O #5 z 0.0000000000 + O #6 x 2.8972269981 + O #6 z 1.6727147872 + O #7 z -1.6727147872 + + + FE#1 0.0000000000 0.0000000000 0.0000000001 + C #2 1 0.0000000000 -1.4059790343 -0.0000000000 + C #2 2 0.0000000000 1.4059790343 -0.0000000000 + C #3 1 -1.2098362837 0.0000000000 -0.6984993041 + C #3 2 1.2098362837 0.0000000000 -0.6984993041 + C #4 0.0000000000 0.0000000000 1.3969986081 + O #5 1 0.0000000000 1.6767882972 0.0000000000 + O #5 2 0.0000000000 -1.6767882972 0.0000000000 + O #6 1 1.4486134990 0.0000000000 0.8363573936 + O #6 2 -1.4486134990 0.0000000000 0.8363573936 + O #7 0.0000000000 0.0000000000 -1.6727147872 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000040 + C #2 y -6.8566964106 + C #2 z 0.0000000007 + C #3 x -8.8544866353 + C #3 z -5.1121402407 + C #4 z 5.1121402445 + O #5 y -120.2696550883 + O #5 z -0.0000000001 + O #6 x -103.2902817578 + O #6 z -59.6346719773 + O #7 z 59.6346719768 + + + FE#1 0.0000000000 0.0000000000 -0.0000000040 + C #2 1 0.0000000000 -3.4283482053 0.0000000004 + C #2 2 0.0000000000 3.4283482053 0.0000000004 + C #3 1 -4.4272433176 0.0000000000 -2.5560701203 + C #3 2 4.4272433176 0.0000000000 -2.5560701203 + C #4 0.0000000000 0.0000000000 5.1121402445 + O #5 1 0.0000000000 -60.1348275442 -0.0000000000 + O #5 2 0.0000000000 60.1348275442 -0.0000000000 + O #6 1 -51.6451408789 0.0000000000 -29.8173359887 + O #6 2 51.6451408789 0.0000000000 -29.8173359887 + O #7 0.0000000000 0.0000000000 59.6346719768 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000000 + C #2 y -1.5477395000 + C #2 z -0.0000000000 + C #3 x -1.2255502359 + C #3 z -0.7075717585 + C #4 z 0.7075717585 + O #5 y 1.5827232802 + O #5 z 0.0000000000 + O #6 x 1.3461259210 + O #6 z 0.7771861628 + O #7 z -0.7771861628 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.7738697500 -0.0000000000 + C #2 2 0.0000000000 0.7738697500 -0.0000000000 + C #3 1 -0.6127751179 0.0000000000 -0.3537858793 + C #3 2 0.6127751179 0.0000000000 -0.3537858793 + C #4 0.0000000000 0.0000000000 0.7075717585 + O #5 1 0.0000000000 0.7913616401 0.0000000000 + O #5 2 0.0000000000 -0.7913616401 0.0000000000 + O #6 1 0.6730629605 0.0000000000 0.3885930814 + O #6 2 -0.6730629605 0.0000000000 0.3885930814 + O #7 0.0000000000 0.0000000000 -0.7771861628 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.24 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000039 + C #2 y -7.4878645217 + C #2 z -0.0000000007 + C #3 x -3.8845513118 + C #3 z -2.2427467473 + C #4 z 2.2427467436 + O #5 y 70.7675005128 + O #5 z 0.0000000001 + O #6 x 60.5735062961 + O #6 z 34.9721301656 + O #7 z -34.9721301651 + + + FE#1 0.0000000000 0.0000000000 0.0000000039 + C #2 1 0.0000000000 -3.7439322609 -0.0000000004 + C #2 2 0.0000000000 3.7439322609 -0.0000000004 + C #3 1 -1.9422756559 0.0000000000 -1.1213733736 + C #3 2 1.9422756559 0.0000000000 -1.1213733736 + C #4 0.0000000000 0.0000000000 2.2427467436 + O #5 1 0.0000000000 35.3837502564 0.0000000000 + O #5 2 0.0000000000 -35.3837502564 0.0000000000 + O #6 1 30.2867531480 0.0000000000 17.4860650828 + O #6 2 -30.2867531480 0.0000000000 17.4860650828 + O #7 0.0000000000 0.0000000000 -34.9721301651 + + + Evaluation of 2e integral derivatives required 90.73 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0579465131 + C #2 z 0.0000000000 + C #3 x 0.0423480768 + C #3 z 0.0244496735 + C #4 z -0.0244496735 + O #5 y -0.0646430042 + O #5 z -0.0000000000 + O #6 x -0.0381789584 + O #6 z -0.0220426319 + O #7 z 0.0220426319 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0289732566 0.0000000000 + C #2 2 0.0000000000 -0.0289732566 0.0000000000 + C #3 1 0.0211740384 0.0000000000 0.0122248368 + C #3 2 -0.0211740384 0.0000000000 0.0122248368 + C #4 0.0000000000 0.0000000000 -0.0244496735 + O #5 1 0.0000000000 -0.0323215021 -0.0000000000 + O #5 2 0.0000000000 0.0323215021 -0.0000000000 + O #6 1 -0.0190894792 0.0000000000 -0.0110213160 + O #6 2 0.0190894792 0.0000000000 -0.0110213160 + O #7 0.0000000000 0.0000000000 0.0220426319 + + + Molecular gradient norm 0.114E+00 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 93.95/ 53.49 seconds. +--executable xvdint finished with status 0 in 53.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000015253 + 0.000000000000000 0.028973256565384 0.000000000001976 + 0.000000000000000 -0.028973256565384 0.000000000001976 + 0.021174038389999 0.000000000000000 0.012224836764521 + -0.021174038389999 0.000000000000000 0.012224836764521 + 0.000000000000000 0.000000000000000 -0.024449673478322 + 0.000000000000000 -0.032321502084960 -0.000000000001088 + 0.000000000000000 0.032321502084960 -0.000000000001088 + -0.019089479209026 0.000000000000000 -0.011021315959663 + 0.019089479209026 0.000000000000000 -0.011021315959663 + 0.000000000000000 0.000000000000000 0.022042631881935 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.468767055671851 -0.028973256565384 + [rFeCE] 3.445656993878116 -0.024449673511912 + [a90 ] 1.570796326794897 0.000000000000114 + [rFeCE] 3.445656993878115 -0.024449673511912 + [a120 ] 2.094395102393195 0.000000000001262 + [dn90 ] -1.570796326794897 0.000000000002223 + [rFeCE] 3.445656993878115 -0.024449673511912 + [a120 ] 2.094395102393195 0.000000000001262 + [d90 ] 1.570796326794897 0.000000000002642 + [rFeCA] 3.468767055671851 -0.028973256565384 + [a90 ] 1.570796326794897 0.000000000000114 + [dn90 ] -1.570796326794897 0.000000000002223 + [rFeOA] 5.679310129525502 0.032321502084960 + [a90 ] 1.570796326794897 0.000000000000114 + [d90 ] 1.570796326794897 0.000000000002642 + [rFeOA] 5.679310129525502 0.032321502084960 + [a90 ] 1.570796326794897 0.000000000000114 + [dn90 ] -1.570796326794897 0.000000000002223 + [rFeOE] 5.652851625042262 0.022042631907221 + [a90 ] 1.570796326794897 0.000000000000114 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.652851625042262 0.022042631907221 + [a90 ] 1.570796326794897 0.000000000000114 + [d0 ] -0.000000000000000 0.000000000000000 + [rFeOE] 5.652851625042262 0.022042631907221 + [a90 ] 1.570796326794897 0.000000000000114 + [d0 ] 0.000000000000000 0.000000000000000 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.304229 0.322367 -0.351364 -0.288210 + rFeCE 0.322367 1.330163 -0.355077 -0.298577 + rFeOA -0.351364 -0.355077 1.379799 0.322579 + rFeOE -0.288210 -0.298577 0.322579 1.268968 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.755812 0.432749 0.035824 0.490095 + rFeCE -0.185253 -0.180449 -0.823336 0.505210 + rFeOA 0.614941 -0.425682 -0.379332 -0.544747 + rFeOE -0.127578 0.773926 -0.420644 -0.455874 + The eigenvalues of the Hessian matrix: + 0.98799 1.00000 1.00000 2.29517 + Gradients along Hessian eigenvectors: + 0.00011 -0.00000 -0.00000 -0.08378 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.02374. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0289732566 0.0066615190 1.8355924668 1.8422539858 + rFeCE -0.0244496735 0.0056408684 1.8233631488 1.8290040172 + rFeOA 0.0323215021 -0.0074672130 3.0053614794 2.9978942664 + rFeOE 0.0220426319 -0.0050796148 2.9913602419 2.9862806270 +-------------------------------------------------------------------------- + Minimum force: 0.022042632 / RMS force: 0.027238728 + Updating structure... + Rotational constants (in cm-1): + 0.0262117236 0.0262117236 0.0307424225 + Rotational constants (in MHz): + 785.8078153527 785.8078153527 921.6347692185 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.48135550 -0.00000000 + C 6 -2.99325806 0.00000000 -1.72815835 + C 6 -0.00000000 -0.00000000 3.45631669 + C 6 2.99325806 0.00000000 -1.72815835 + C 6 -0.00000000 3.48135550 0.00000000 + O 8 0.00000000 -5.66519914 -0.00000000 + O 8 -0.00000000 5.66519914 0.00000000 + O 8 -4.88720006 0.00000000 -2.82162627 + O 8 -0.00000000 -0.00000000 5.64325254 + O 8 4.88720006 -0.00000000 -2.82162627 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.84225 0.00000 + C [ 3] 1.82900 2.59599 0.00000 + C [ 4] 1.82900 2.59599 3.16793 0.00000 + C [ 5] 1.82900 2.59599 3.16793 3.16793 0.00000 + C [ 6] 1.84225 3.68451 2.59599 2.59599 2.59599 + O [ 7] 2.99789 1.15564 3.51178 3.51178 3.51178 + O [ 8] 2.99789 4.84015 3.51178 3.51178 3.51178 + O [ 9] 2.98628 3.50881 1.15728 4.21011 4.21011 + O [10] 2.98628 3.50881 4.21011 1.15728 4.21011 + O [11] 2.98628 3.50881 4.21011 4.21011 1.15728 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.84015 0.00000 + O [ 8] 1.15564 5.99579 0.00000 + O [ 9] 3.50881 4.23146 4.23146 0.00000 + O [10] 3.50881 4.23146 4.23146 5.17239 0.00000 + O [11] 3.50881 4.23146 4.23146 5.17239 5.17239 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0262117236 0.0307424225 0.0262117236 + Rotational constants (in MHz): + 785.8078153527 921.6347692185 785.8078153527 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.61/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.481355502282035 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.000000000000001 -0.000000000000000 3.456316690360205 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 0.000000000000000 -5.665199141898799 -0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 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-1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.000000000000002 -0.000000000000001 5.643252544149229 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 792.9167646648 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.88/ 0.11 SECONDS. + @TWOEL-I, 4283093 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13297443 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6959396 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8576453 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33116385. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 56.96/ 18.89 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 57.97/ 19.02 seconds. +--executable xvmol finished with status 0 in 19.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.54/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.086083765218746 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.988397472909810 0.4189791379D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.987804688443930 0.4016428236D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.988647864397308 0.6931409949D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.988687621011422 0.1574608109D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.988691046209397 0.6282300913D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.988691905677342 0.1311649111D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.988691984945717 0.2731839138D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.988691992858321 0.1705003965D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.988691997951037 0.1929152787D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.988692000771380 0.2052548278D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.988692001078789 0.3559806917D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.988692001342997 0.4456163725D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.988692001358459 0.2788541885D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.988692001356185 0.1981960296D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1825.988692001363916 0.3997197242D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1825.988692001357549 0.1710273214D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1825.988692001360278 0.1153633817D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1825.988692001371646 0.1698931529D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000540 + E(SCF)= -1825.988692001352092 0.9567150094D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3750740014 -7112.3773498546 A1' A1 (1) + 2 2 -31.9479306807 -869.3473905891 A1' A1 (1) + 3 118 -27.4337857613 -746.5112624653 A2'' B2 (3) + 4 3 -27.4236311320 -746.2349409540 E' A1 (1) + 5 74 -27.4236311320 -746.2349409540 E' B1 (2) + 6 119 -20.6911142544 -563.0338429510 E B2 (3) + 7 4 -20.6911132487 -563.0338155845 E A1 (1) + 8 5 -20.6644857567 -562.3092446883 A1 (1) + 9 75 -20.6644857566 -562.3092446873 B1 (2) + 10 6 -20.6644852243 -562.3092302009 A1 (1) + 11 120 -11.4152574437 -310.6249469089 E B2 (3) + 12 7 -11.4152555450 -310.6248952445 E A1 (1) + 13 8 -11.3972114856 -310.1338914252 A1 (1) + 14 76 -11.3972114856 -310.1338914243 B1 (2) + 15 9 -11.3972114536 -310.1338905536 A1 (1) + 16 10 -4.1276330897 -112.3186065379 A1' A1 (1) + 17 121 -2.7163556984 -73.9157963605 A2'' B2 (3) + 18 11 -2.7042957689 -73.5876289958 E' A1 (1) + 19 77 -2.7042957689 -73.5876289958 E' B1 (2) + 20 12 -1.5283041449 -41.5872700380 A1' A1 (1) + 21 122 -1.5282143161 -41.5848256728 A2'' B2 (3) + 22 13 -1.5040138346 -40.9262970928 A1' A1 (1) + 23 14 -1.5038376769 -40.9215035986 E' A1 (1) + 24 78 -1.5038376769 -40.9215035977 E' B1 (2) + 25 15 -0.8638708810 -23.5071217522 A1' A1 (1) + 26 123 -0.8288150923 -22.5532052451 A2'' B2 (3) + 27 16 -0.8078006135 -21.9813722055 A1' A1 (1) + 28 17 -0.8073074169 -21.9679516443 E' A1 (1) + 29 79 -0.8073074169 -21.9679516435 E' B1 (2) + 30 18 -0.7275841745 -19.7985719275 A1' A1 (1) + 31 124 -0.6675446448 -18.1648132656 E'' B2 (3) + 32 162 -0.6675446448 -18.1648132654 E'' A2 (4) + 33 125 -0.6664722484 -18.1356318756 A2'' B2 (3) + 34 19 -0.6644125786 -18.0795854114 E' A1 (1) + 35 80 -0.6644125786 -18.0795854112 E' B1 (2) + 36 81 -0.6423781351 -17.4799977212 E' B1 (2) + 37 20 -0.6423781350 -17.4799977205 E' A1 (1) + 38 82 -0.6314437357 -17.1824575878 A2' B1 (2) + 39 126 -0.6252699018 -17.0144590259 E'' B2 (3) + 40 163 -0.6252699018 -17.0144590252 E'' A2 (4) + 41 21 -0.6219402152 -16.9238536475 E' A1 (1) + 42 83 -0.6219402152 -16.9238536474 E' B1 (2) + 43 22 -0.6033424701 -16.4177832757 A1' A1 (1) + 44 127 -0.6006734483 -16.3451554999 A2'' B2 (3) + 45 164 -0.4819033666 -13.1132572702 E'' A2 (4) + 46 128 -0.4819033666 -13.1132572699 E'' B2 (3) + 47 84 -0.3430388603 -9.3345619477 E' B1 (2) + 48 23 -0.3430388601 -9.3345619440 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0820397434 2.2324149116 A1' A1 (1) + 50 129 0.0903009235 2.4572130510 E'' B2 (3) + 51 165 0.0903009235 2.4572130512 E'' A2 (4) + 52 130 0.1046222967 2.8469174287 A2'' B2 (3) + 53 85 0.1097820331 2.9873209929 E' B1 (2) + 54 25 0.1097820331 2.9873209936 E' A1 (1) + 55 26 0.1327250904 3.6116333207 E' A1 (1) + 56 86 0.1327250904 3.6116333208 E' B1 (2) + 57 87 0.1383530218 3.7647771210 A2' B1 (2) + 58 131 0.1478339463 4.0227661927 A2'' B2 (3) + 59 88 0.1524655846 4.1487994770 E' B1 (2) + 60 27 0.1524655846 4.1487994787 E' A1 (1) + 61 132 0.2113690412 5.7516440203 E'' B2 (3) + 62 166 0.2113690413 5.7516440209 E'' A2 (4) + 63 28 0.2704296262 7.3587642419 A1' A1 (1) + 64 29 0.3477160049 9.4618335244 A1' A1 (1) + 65 30 0.3746291807 10.1941782682 E' A1 (1) + 66 89 0.3746291807 10.1941782691 E' B1 (2) + 67 167 0.4348656531 11.8332960146 E'' A2 (4) + 68 133 0.4348656531 11.8332960149 E'' B2 (3) + 69 134 0.4767862950 12.9740146740 A2'' B2 (3) + 70 31 0.4853326775 13.2065735635 A1' A1 (1) + 71 32 0.5362657901 14.5925340181 A1' A1 (1) + 72 90 0.5406091035 14.7107215841 E' B1 (2) + 73 33 0.5406091035 14.7107215842 E' A1 (1) + 74 135 0.6504667593 17.7001003767 A2'' B2 (3) + 75 34 0.6762752454 18.4023849861 E' A1 (1) + 76 91 0.6762752455 18.4023849879 E' B1 (2) + 77 35 0.6939626845 18.8836846727 A1' A1 (1) + 78 136 0.6995650501 19.0361327925 E'' B2 (3) + 79 168 0.6995650502 19.0361327929 E'' A2 (4) + 80 36 0.7345607674 19.9884146713 E' A1 (1) + 81 92 0.7345607674 19.9884146713 E' B1 (2) + 82 93 0.7714860955 20.9932039325 A2' B1 (2) + 83 137 0.7765364133 21.1306300674 A2'' B2 (3) + 84 37 0.8370699395 22.7778310563 A1' A1 (1) + 85 94 0.8616031072 23.4454124894 E' B1 (2) + 86 38 0.8616031072 23.4454124895 E' A1 (1) + 87 138 0.8696865732 23.6653747801 E'' B2 (3) + 88 169 0.8696865732 23.6653747802 E'' A2 (4) + 89 139 0.9009277525 24.5154904893 A2'' B2 (3) + 90 39 0.9266493002 25.2154093839 E' A1 (1) + 91 95 0.9266493002 25.2154093847 E' B1 (2) + 92 40 0.9389176250 25.5492474749 A1' A1 (1) + 93 41 0.9901638310 26.9437276335 A1' A1 (1) + 94 42 1.0148249032 27.6147895251 E' A1 (1) + 95 96 1.0148249032 27.6147895258 E' B1 (2) + 96 140 1.0148763889 27.6161905227 A2'' B2 (3) + 97 43 1.0633503849 28.9352350121 A1' A1 (1) + 98 44 1.2183681697 33.1534833880 E' A1 (1) + 99 97 1.2183681697 33.1534833880 E' B1 (2) + 100 141 1.2276553672 33.4062008809 E'' B2 (3) + 101 170 1.2276553672 33.4062008813 E'' A2 (4) + 102 142 1.2452503041 33.8849834540 A2'' B2 (3) + 103 143 1.2510017853 34.0414892134 E'' B2 (3) + 104 171 1.2510017853 34.0414892137 E'' A2 (4) + 105 45 1.2634486723 34.3801862293 E' A1 (1) + 106 98 1.2634486723 34.3801862293 E' B1 (2) + 107 99 1.2887438300 35.0685024635 A2' B1 (2) + 108 172 1.3159739756 35.8094723943 A1'' A2 (4) + 109 100 1.3254926219 36.0684879297 E' B1 (2) + 110 46 1.3254926219 36.0684879297 E' A1 (1) + 111 47 1.3335470174 36.2876591720 A1' A1 (1) + 112 144 1.3463764352 36.6367653799 E'' B2 (3) + 113 173 1.3463764352 36.6367653800 E'' A2 (4) + 114 174 1.3864526249 37.7272939434 E'' A2 (4) + 115 145 1.3864526250 37.7272939436 E'' B2 (3) + 116 48 1.4034272945 38.1891981859 E' A1 (1) + 117 101 1.4034272945 38.1891981860 E' B1 (2) + 118 102 1.4467615487 39.3683831910 A2' B1 (2) + 119 146 1.4489693190 39.4284596744 A2'' B2 (3) + 120 49 1.4866851289 40.4547590389 E' A1 (1) + 121 103 1.4866851290 40.4547590391 E' B1 (2) + 122 175 1.5035273975 40.9130604660 E'' A2 (4) + 123 147 1.5035273975 40.9130604665 E'' B2 (3) + 124 50 1.5791199373 42.9700380477 A1' A1 (1) + 125 51 1.5920912616 43.3230057271 E' A1 (1) + 126 104 1.5920912618 43.3230057324 E' B1 (2) + 127 148 1.6083523960 43.7654936891 A2'' B2 (3) + 128 149 1.6963818613 46.1608972202 E'' B2 (3) + 129 176 1.6963818613 46.1608972206 E'' A2 (4) + 130 52 1.7177578369 46.7425670887 E' A1 (1) + 131 105 1.7177578370 46.7425670920 E' B1 (2) + 132 53 1.7535709108 47.7170903739 A1' A1 (1) + 133 150 1.8120183341 49.3075256164 A2'' B2 (3) + 134 54 1.8401399072 50.0727525246 E' A1 (1) + 135 106 1.8401399072 50.0727525252 E' B1 (2) + 136 55 1.9627138289 53.4081585030 A1' A1 (1) + 137 56 2.1150664285 57.5538835021 A1' A1 (1) + 138 151 2.1312401935 57.9939940223 A2'' B2 (3) + 139 57 2.1498376222 58.5000557844 E' A1 (1) + 140 107 2.1498376222 58.5000557845 E' B1 (2) + 141 58 2.1657764774 58.9337740852 A1' A1 (1) + 142 177 2.2906374934 62.3314150645 E'' A2 (4) + 143 152 2.2906374934 62.3314150645 E'' B2 (3) + 144 59 2.4758464906 67.3712080964 A1' A1 (1) + 145 60 2.5099462682 68.2991102173 E' A1 (1) + 146 108 2.5099462683 68.2991102197 E' B1 (2) + 147 153 2.8285787673 76.9695413137 A2'' B2 (3) + 148 61 2.8901529355 78.6450596125 A1' A1 (1) + 149 154 2.9183605023 79.4126265265 E'' B2 (3) + 150 178 2.9183605023 79.4126265265 E'' A2 (4) + 151 109 2.9201361178 79.4609434822 E' B1 (2) + 152 62 2.9201361178 79.4609434822 E' A1 (1) + 153 179 2.9352864929 79.8732061477 A1'' A2 (4) + 154 63 2.9390969018 79.9768926450 E' A1 (1) + 155 110 2.9390969018 79.9768926459 E' B1 (2) + 156 180 2.9406219307 80.0183907912 E'' A2 (4) + 157 155 2.9406219307 80.0183907921 E'' B2 (3) + 158 64 2.9557022568 80.4287473248 A1' A1 (1) + 159 65 3.0714582599 83.5786283059 E' A1 (1) + 160 111 3.0714582599 83.5786283060 E' B1 (2) + 161 112 3.2294235751 87.8770830625 A2' B1 (2) + 162 156 3.2972891632 89.7237996008 E'' B2 (3) + 163 181 3.2972891632 89.7237996011 E'' A2 (4) + 164 113 3.4681538721 94.3732647053 E' B1 (2) + 165 66 3.4681538722 94.3732647054 E' A1 (1) + 166 182 3.4838702026 94.8009277985 E'' A2 (4) + 167 157 3.4838702026 94.8009277986 E'' B2 (3) + 168 158 3.4856638617 94.8497357437 A2'' B2 (3) + 169 67 3.5658553955 97.0318583150 A1' A1 (1) + 170 114 3.5680960068 97.0928284479 E' B1 (2) + 171 68 3.5680960068 97.0928284485 E' A1 (1) + 172 159 3.7795543250 102.8469018181 E'' B2 (3) + 173 183 3.7795543250 102.8469018182 E'' A2 (4) + 174 69 3.8383091448 104.4457017472 A1' A1 (1) + 175 160 3.8390715209 104.4664470562 A2'' B2 (3) + 176 70 3.8640983770 105.1474624322 E' A1 (1) + 177 115 3.8640983770 105.1474624328 E' B1 (2) + 178 116 3.9591911889 107.7350693951 A2' B1 (2) + 179 71 3.9857280096 108.4571729968 A1' A1 (1) + 180 72 4.2007376090 114.3078816406 E' A1 (1) + 181 117 4.2007376090 114.3078816411 E' B1 (2) + 182 161 4.4447299699 120.9472513192 A2'' B2 (3) + 183 73 4.5214666423 123.0353623352 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 61.78/ 4.49 seconds. +--executable xvscf finished with status 0 in 4.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283093 AO integrals were read. + 2613418 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959396 AO integrals were read. + 4784337 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13297443 AO integrals were read. + 9139819 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576453 AO integrals were read. + 6547167 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5283041 1 83 0.1524656 2 + 2 -1.5040138 1 84 0.3746292 2 + 3 -1.5038377 1 85 0.5406091 2 + 4 -0.8638709 1 86 0.6762752 2 + 5 -0.8078006 1 87 0.7345608 2 + 6 -0.8073074 1 88 0.7714861 2 + 7 -0.7275842 1 89 0.8616031 2 + 8 -0.6644126 1 90 0.9266493 2 + 9 -0.6423781 1 91 1.0148249 2 + 10 -0.6219402 1 92 1.2183682 2 + 11 -0.6033425 1 93 1.2634487 2 + 12 -0.3430389 1 94 1.2887438 2 + 13 -1.5038377 2 95 1.3254926 2 + 14 -0.8073074 2 96 1.4034273 2 + 15 -0.6644126 2 97 1.4467615 2 + 16 -0.6423781 2 98 1.4866851 2 + 17 -0.6314437 2 99 1.5920913 2 + 18 -0.6219402 2 100 1.7177578 2 + 19 -0.3430389 2 101 1.8401399 2 + 20 -1.5282143 3 102 2.1498376 2 + 21 -0.8288151 3 103 2.5099463 2 + 22 -0.6675446 3 104 2.9201361 2 + 23 -0.6664722 3 105 2.9390969 2 + 24 -0.6252699 3 106 3.0714583 2 + 25 -0.6006734 3 107 3.2294236 2 + 26 -0.4819034 3 108 3.4681539 2 + 27 -0.6675446 4 109 3.5680960 2 + 28 -0.6252699 4 110 3.8640984 2 + 29 -0.4819034 4 111 3.9591912 2 + 30 0.0820397 1 112 4.2007376 2 + 31 0.1097820 1 113 0.0903009 3 + 32 0.1327251 1 114 0.1046223 3 + 33 0.1524656 1 115 0.1478339 3 + 34 0.2704296 1 116 0.2113690 3 + 35 0.3477160 1 117 0.4348657 3 + 36 0.3746292 1 118 0.4767863 3 + 37 0.4853327 1 119 0.6504668 3 + 38 0.5362658 1 120 0.6995651 3 + 39 0.5406091 1 121 0.7765364 3 + 40 0.6762752 1 122 0.8696866 3 + 41 0.6939627 1 123 0.9009278 3 + 42 0.7345608 1 124 1.0148764 3 + 43 0.8370699 1 125 1.2276554 3 + 44 0.8616031 1 126 1.2452503 3 + 45 0.9266493 1 127 1.2510018 3 + 46 0.9389176 1 128 1.3463764 3 + 47 0.9901638 1 129 1.3864526 3 + 48 1.0148249 1 130 1.4489693 3 + 49 1.0633504 1 131 1.5035274 3 + 50 1.2183682 1 132 1.6083524 3 + 51 1.2634487 1 133 1.6963819 3 + 52 1.3254926 1 134 1.8120183 3 + 53 1.3335470 1 135 2.1312402 3 + 54 1.4034273 1 136 2.2906375 3 + 55 1.4866851 1 137 2.8285788 3 + 56 1.5791199 1 138 2.9183605 3 + 57 1.5920913 1 139 2.9406219 3 + 58 1.7177578 1 140 3.2972892 3 + 59 1.7535709 1 141 3.4838702 3 + 60 1.8401399 1 142 3.4856639 3 + 61 1.9627138 1 143 3.7795543 3 + 62 2.1150664 1 144 3.8390715 3 + 63 2.1498376 1 145 4.4447300 3 + 64 2.1657765 1 146 0.0903009 4 + 65 2.4758465 1 147 0.2113690 4 + 66 2.5099463 1 148 0.4348657 4 + 67 2.8901529 1 149 0.6995651 4 + 68 2.9201361 1 150 0.8696866 4 + 69 2.9390969 1 151 1.2276554 4 + 70 2.9557023 1 152 1.2510018 4 + 71 3.0714583 1 153 1.3159740 4 + 72 3.4681539 1 154 1.3463764 4 + 73 3.5658554 1 155 1.3864526 4 + 74 3.5680960 1 156 1.5035274 4 + 75 3.8383091 1 157 1.6963819 4 + 76 3.8640984 1 158 2.2906375 4 + 77 3.9857280 1 159 2.9183605 4 + 78 4.2007376 1 160 2.9352865 4 + 79 4.5214666 1 161 2.9406219 4 + 80 0.1097820 2 162 3.2972892 4 + 81 0.1327251 2 163 3.4838702 4 + 82 0.1383530 2 164 3.7795543 4 +------------------------------------------------------------------------ + -1.5283041448754922 -1.5040138346214360 -1.5038376769390807 -0.86387088104345333 -0.80780061352964683 -0.80730741694868480 -0.72758417447932799 -0.66441257857503044 -0.64237813504522701 -0.62194021519181752 -0.60334247011041764 -0.34303886012721968 -1.5038376769058639 -0.80730741691920160 -0.66441257856808922 -0.64237813507038466 -0.63144373570457546 -0.62194021518915010 -0.34303886026367697 -1.5282143161011021 -0.82881509233091932 -0.66754464477681441 -0.66647224836054630 -0.62526990178346653 -0.60067344829910885 -0.48190336658547839 -0.66754464476897912 -0.62526990175673647 -0.48190336659608191 8.2039743398235304E-002 0.10978203311917431 0.13272509036341223 0.15246558463233267 0.27042962622554861 0.34771600492710331 0.37462918067731626 0.48533267748023229 0.53626579007588171 0.54060910347655089 0.67627524538347739 0.69396268447925380 0.73456076736170639 0.83706993949669373 0.86160310723299038 0.92664930015747138 0.93891762499858533 0.99016383097450644 1.0148249032094123 1.0633503849004817 1.2183681696965700 1.2634486723403577 1.3254926219478276 1.3335470173870290 1.4034272945468860 1.4866851289493583 1.5791199372739526 1.5920912615962959 1.7177578369176021 1.7535709108367130 1.8401399072052598 1.9627138289113388 2.1150664284912120 2.1498376221631066 2.1657764773983899 2.4758464906406852 2.5099462681982452 2.8901529354972926 2.9201361178197160 2.9390969018140107 2.9557022567565627 3.0714582598524345 3.4681538721552094 3.5658553954671599 3.5680960067798928 3.8383091448108737 3.8640983770128292 3.9857280095782217 4.2007376089756105 4.5214666423453025 0.10978203309122753 0.13272509036637281 0.13835302180898709 0.15246558456818646 0.37462918071014789 0.54060910347261582 0.67627524545279483 0.73456076736365827 0.77148609550467651 0.86160310722897804 0.92664930018705616 1.0148249032341579 1.2183681696977073 1.2634486723427782 1.2887438300374341 1.3254926219468648 1.4034272945486017 1.4467615487344345 1.4866851289557157 1.5920912617903078 1.7177578370388031 1.8401399072280942 2.1498376221661935 2.5099462682866189 2.9201361178197107 2.9390969018454269 3.0714582598559419 3.2294235750797613 3.4681538721496876 3.5680960067594589 3.8640983770339243 3.9591911889008715 4.2007376089925890 9.0300923508054118E-002 0.10462229673596452 0.14783394631632452 0.21136904124927514 0.43486565313460290 0.47678629503274234 0.65046675931748688 0.69956505013485260 0.77653641333904000 0.86968657315960785 0.90092775251333035 1.0148763889259544 1.2276553672367074 1.2452503041058949 1.2510017852811917 1.3463764352351002 1.3864526249537119 1.4489693190085740 1.5035273975252923 1.6083523959703858 1.6963818612854380 1.8120183340785119 2.1312401934796239 2.2906374934436173 2.8285787672841245 2.9183605022639520 2.9406219307496038 3.2972891632092227 3.4838702025926325 3.4856638616793343 3.7795543249761971 3.8390715209349175 4.4447299698546354 9.0300923517499312E-002 0.21136904126997802 0.43486565312198527 0.69956505015206583 0.86968657316534781 1.2276553672491957 1.2510017852940312 1.3159739755926920 1.3463764352399263 1.3864526249492128 1.5035273975086567 1.6963818613001180 2.2906374934425107 2.9183605022640586 2.9352864929218181 2.9406219307178167 3.2972891632212500 3.4838702025907109 3.7795543249823469 + @CHECKOUT-I, Total execution time (CPU/WALL): 65.28/ 9.79 seconds. +--executable xvtran finished with status 0 in 9.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614308 + PPPH 9061363 + PPHH 1937313 + PHPH 1013662 + PHHH 433440 + HHHH 24655 + + TOTAL 23084741 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.988692001352 a.u. + E2(AA) = -0.335995601819 a.u. + E2(AB) = -1.483757450531 a.u. + E2(TOT) = -2.155748654168 a.u. + Total MP2 energy = -1828.144440655520 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07586 [ 19 19 83 83]-0.07586 [ 26 26 113 113]-0.06983 +[ 29 29 146 146]-0.06983 [ 29 26 146 113]-0.05997 [ 26 29 113 146]-0.05997 +[ 29 12 146 33]-0.05894 [ 12 29 33 146]-0.05894 [ 26 19 113 83]-0.05894 +[ 19 26 83 113]-0.05894 [ 26 12 113 33]-0.05451 [ 12 26 33 113]-0.05451 +[ 29 19 146 83]-0.05451 [ 19 29 83 146]-0.05451 [ 19 12 83 33]-0.05285 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7583602024. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 6.14/ 2.15 seconds. +--executable xintprc finished with status 0 in 2.18 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.155748654168 a.u. + The total correlation energy is -1.701198023592 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13397624E+00. + Largest element of DIIS residual : -0.13397624E+00. + The total correlation energy is -2.126380962384 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13692886E+00. + Largest element of DIIS residual : -0.42292267E-01. + The total correlation energy is -1.939407421116 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.53009296E-01. + Largest element of DIIS residual : -0.21885526E-01. + The total correlation energy is -1.944468606069 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18293502E-01. + Largest element of DIIS residual : -0.10935990E-01. + The total correlation energy is -1.970447316311 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55849739E-02. + Largest element of DIIS residual : -0.53289894E-02. + The total correlation energy is -1.971274088675 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.44851870E-02. + Largest element of DIIS residual : -0.29993270E-02. + The total correlation energy is -1.970887309861 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18722038E-02. + Largest element of DIIS residual : -0.96588881E-03. + The total correlation energy is -1.972234648332 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.68677950E-03. + Largest element of DIIS residual : 0.25994722E-03. + The total correlation energy is -1.971855725356 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.19925982E-03. + Largest element of DIIS residual : 0.18472354E-03. + The total correlation energy is -1.971769842478 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13247980E-03. + Largest element of DIIS residual : -0.78864721E-04. + The total correlation energy is -1.971849575204 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.65843419E-04. + Largest element of DIIS residual : 0.47323407E-04. + The total correlation energy is -1.971815962027 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31827190E-04. + Largest element of DIIS residual : 0.22022184E-04. + The total correlation energy is -1.971834676507 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16527584E-04. + Largest element of DIIS residual : -0.11841112E-04. + The total correlation energy is -1.971838329285 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.10430600E-04. + Largest element of DIIS residual : 0.62989139E-05. + The total correlation energy is -1.971835770024 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56244553E-05. + Largest element of DIIS residual : -0.27152655E-05. + The total correlation energy is -1.971837101034 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.16255435E-05. + Largest element of DIIS residual : -0.16563391E-05. + The total correlation energy is -1.971838180356 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.16350982E-05. + Largest element of DIIS residual : -0.10774145E-05. + The total correlation energy is -1.971837602443 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.83840557E-06. + Largest element of DIIS residual : -0.83398026E-06. + The total correlation energy is -1.971838171528 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.48103328E-06. + Largest element of DIIS residual : -0.41872609E-06. + The total correlation energy is -1.971838097780 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33098094E-06. + Largest element of DIIS residual : -0.28650327E-06. + The total correlation energy is -1.971838188821 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17552245E-06. + Largest element of DIIS residual : -0.11728603E-06. + The total correlation energy is -1.971838232282 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.72928162E-07. + Largest element of DIIS residual : -0.69922171E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.971838239801 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13440 [ 29 146 ]-0.13310 [ 26 113 ]-0.13310 +[ 11 35 ] 0.07946 [ 27 146 ]-0.07046 [ 22 113 ]-0.07046 +[ 17 82 ] 0.05118 [ 11 38 ] 0.04672 [ 16 83 ]-0.03795 +[ 9 33 ]-0.03795 [ 8 32 ]-0.03722 [ 15 81 ]-0.03722 +[ 24 116 ] 0.03707 [ 28 147 ] 0.03707 [ 23 115 ]-0.03185 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3198345130. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06074 [ 29 29 146 146]-0.06074 [ 12 12 33 33]-0.05435 +[ 19 19 83 83]-0.05435 [ 29 26 146 113]-0.04161 [ 26 29 113 146]-0.04161 +[ 29 11 146 34] 0.04038 [ 11 29 34 146] 0.04038 [ 26 11 113 34] 0.04038 +[ 11 26 34 113] 0.04038 [ 29 12 146 33]-0.03564 [ 12 29 33 146]-0.03564 +[ 26 19 113 83]-0.03564 [ 19 26 83 113]-0.03564 [ 19 19 83 80]-0.03303 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7381579202. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.155748654168 -1828.144440655520 DIIS + 1 -1.701198023592 -1827.689890024944 DIIS + 2 -2.126380962384 -1828.115072963736 DIIS + 3 -1.939407421116 -1827.928099422468 DIIS + 4 -1.944468606069 -1827.933160607421 DIIS + 5 -1.970447316311 -1827.959139317663 DIIS + 6 -1.971274088675 -1827.959966090027 DIIS + 7 -1.970887309861 -1827.959579311213 DIIS + 8 -1.972234648332 -1827.960926649684 DIIS + 9 -1.971855725356 -1827.960547726708 DIIS + 10 -1.971769842478 -1827.960461843830 DIIS + 11 -1.971849575204 -1827.960541576556 DIIS + 12 -1.971815962027 -1827.960507963379 DIIS + 13 -1.971834676507 -1827.960526677860 DIIS + 14 -1.971838329285 -1827.960530330637 DIIS + 15 -1.971835770024 -1827.960527771376 DIIS + 16 -1.971837101034 -1827.960529102386 DIIS + 17 -1.971838180356 -1827.960530181708 DIIS + 18 -1.971837602443 -1827.960529603795 DIIS + 19 -1.971838171528 -1827.960530172880 DIIS + 20 -1.971838097780 -1827.960530099132 DIIS + 21 -1.971838188821 -1827.960530190174 DIIS + 22 -1.971838239801 -1827.960530241153 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960530241153 + E(CCSD + T(CCSD)) = -1828.117490830961 + E(CCSD(T)) = -1828.078450229586 + @CHECKOUT-I, Total execution time (CPU/WALL): 33161.17/ 1047.97 seconds. +--executable xvcc finished with status 0 in 1047.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.78965813E-01. + Largest element of DIIS residual : 0.78965813E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.73639151E-01. + Largest element of DIIS residual : 0.10148896E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11166911E-01. + Largest element of DIIS residual : 0.27289970E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23203457E-02. + Largest element of DIIS residual : -0.18496065E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14417334E-02. + Largest element of DIIS residual : 0.78677608E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.76063103E-03. + Largest element of DIIS residual : 0.55797955E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.39009532E-03. + Largest element of DIIS residual : 0.31174838E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20826410E-03. + Largest element of DIIS residual : 0.12711776E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11954798E-03. + Largest element of DIIS residual : 0.88862522E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.35704664E-04. + Largest element of DIIS residual : 0.22774449E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27733048E-04. + Largest element of DIIS residual : 0.11340878E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10741953E-04. + Largest element of DIIS residual : 0.46500023E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.49840850E-05. + Largest element of DIIS residual : 0.27609042E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24786827E-05. + Largest element of DIIS residual : -0.18840472E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.15583552E-05. + Largest element of DIIS residual : 0.12390888E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.88890417E-06. + Largest element of DIIS residual : 0.61786279E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.41554241E-06. + Largest element of DIIS residual : 0.40139495E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.35255701E-06. + Largest element of DIIS residual : 0.25830754E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12616088E-06. + Largest element of DIIS residual : -0.69451401E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1456.98/ 49.50 seconds. +--executable xlambda finished with status 0 in 49.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.988692001352092 0.0000000000D+00 + + + calling reload -9000528858986 -9000528859169 -9000528820563 -9000528787074 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000540 + E(SCF)= -1825.988692001352092 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3750740014 -7112.3773498546 A1' A1 (1) + 2 2 -31.9479306807 -869.3473905891 A1' A1 (1) + 3 118 -27.4337857613 -746.5112624653 A2'' B2 (3) + 4 3 -27.4236311320 -746.2349409540 E' A1 (1) + 5 74 -27.4236311320 -746.2349409540 E' B1 (2) + 6 119 -20.6911142544 -563.0338429510 E B2 (3) + 7 4 -20.6911132487 -563.0338155845 E A1 (1) + 8 5 -20.6644857567 -562.3092446883 A1 (1) + 9 75 -20.6644857566 -562.3092446873 B1 (2) + 10 6 -20.6644852243 -562.3092302009 A1 (1) + 11 120 -11.4152574437 -310.6249469089 E B2 (3) + 12 7 -11.4152555450 -310.6248952445 E A1 (1) + 13 8 -11.3972114856 -310.1338914252 A1 (1) + 14 76 -11.3972114856 -310.1338914243 B1 (2) + 15 9 -11.3972114536 -310.1338905536 A1 (1) + 16 10 -4.1276330897 -112.3186065379 A1' A1 (1) + 17 121 -2.7163556984 -73.9157963605 A2'' B2 (3) + 18 11 -2.7042957689 -73.5876289958 E' A1 (1) + 19 77 -2.7042957689 -73.5876289958 E' B1 (2) + 20 12 -1.5283041449 -41.5872700380 A1' A1 (1) + 21 122 -1.5282143161 -41.5848256728 A2'' B2 (3) + 22 13 -1.5040138346 -40.9262970928 A1' A1 (1) + 23 14 -1.5038376769 -40.9215035986 E' A1 (1) + 24 78 -1.5038376769 -40.9215035977 E' B1 (2) + 25 15 -0.8638708810 -23.5071217522 A1' A1 (1) + 26 123 -0.8288150923 -22.5532052451 A2'' B2 (3) + 27 16 -0.8078006135 -21.9813722055 A1' A1 (1) + 28 17 -0.8073074169 -21.9679516443 E' A1 (1) + 29 79 -0.8073074169 -21.9679516435 E' B1 (2) + 30 18 -0.7275841745 -19.7985719275 A1' A1 (1) + 31 124 -0.6675446448 -18.1648132656 E'' B2 (3) + 32 162 -0.6675446448 -18.1648132654 E'' A2 (4) + 33 125 -0.6664722484 -18.1356318756 A2'' B2 (3) + 34 19 -0.6644125786 -18.0795854114 E' A1 (1) + 35 80 -0.6644125786 -18.0795854112 E' B1 (2) + 36 81 -0.6423781351 -17.4799977212 E' B1 (2) + 37 20 -0.6423781350 -17.4799977205 E' A1 (1) + 38 82 -0.6314437357 -17.1824575878 A2' B1 (2) + 39 126 -0.6252699018 -17.0144590259 E'' B2 (3) + 40 163 -0.6252699018 -17.0144590252 E'' A2 (4) + 41 21 -0.6219402152 -16.9238536475 E' A1 (1) + 42 83 -0.6219402152 -16.9238536474 E' B1 (2) + 43 22 -0.6033424701 -16.4177832757 A1' A1 (1) + 44 127 -0.6006734483 -16.3451554999 A2'' B2 (3) + 45 164 -0.4819033666 -13.1132572702 E'' A2 (4) + 46 128 -0.4819033666 -13.1132572699 E'' B2 (3) + 47 84 -0.3430388603 -9.3345619477 E' B1 (2) + 48 23 -0.3430388601 -9.3345619440 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0820397434 2.2324149116 A1' A1 (1) + 50 129 0.0903009235 2.4572130510 E'' B2 (3) + 51 165 0.0903009235 2.4572130512 E'' A2 (4) + 52 130 0.1046222967 2.8469174287 A2'' B2 (3) + 53 85 0.1097820331 2.9873209929 E' B1 (2) + 54 25 0.1097820331 2.9873209936 E' A1 (1) + 55 26 0.1327250904 3.6116333207 E' A1 (1) + 56 86 0.1327250904 3.6116333208 E' B1 (2) + 57 87 0.1383530218 3.7647771210 A2' B1 (2) + 58 131 0.1478339463 4.0227661927 A2'' B2 (3) + 59 88 0.1524655846 4.1487994770 E' B1 (2) + 60 27 0.1524655846 4.1487994787 E' A1 (1) + 61 132 0.2113690412 5.7516440203 E'' B2 (3) + 62 166 0.2113690413 5.7516440209 E'' A2 (4) + 63 28 0.2704296262 7.3587642419 A1' A1 (1) + 64 29 0.3477160049 9.4618335244 A1' A1 (1) + 65 30 0.3746291807 10.1941782682 E' A1 (1) + 66 89 0.3746291807 10.1941782691 E' B1 (2) + 67 167 0.4348656531 11.8332960146 E'' A2 (4) + 68 133 0.4348656531 11.8332960149 E'' B2 (3) + 69 134 0.4767862950 12.9740146740 A2'' B2 (3) + 70 31 0.4853326775 13.2065735635 A1' A1 (1) + 71 32 0.5362657901 14.5925340181 A1' A1 (1) + 72 90 0.5406091035 14.7107215841 E' B1 (2) + 73 33 0.5406091035 14.7107215842 E' A1 (1) + 74 135 0.6504667593 17.7001003767 A2'' B2 (3) + 75 34 0.6762752454 18.4023849861 E' A1 (1) + 76 91 0.6762752455 18.4023849879 E' B1 (2) + 77 35 0.6939626845 18.8836846727 A1' A1 (1) + 78 136 0.6995650501 19.0361327925 E'' B2 (3) + 79 168 0.6995650502 19.0361327929 E'' A2 (4) + 80 36 0.7345607674 19.9884146713 E' A1 (1) + 81 92 0.7345607674 19.9884146713 E' B1 (2) + 82 93 0.7714860955 20.9932039325 A2' B1 (2) + 83 137 0.7765364133 21.1306300674 A2'' B2 (3) + 84 37 0.8370699395 22.7778310563 A1' A1 (1) + 85 94 0.8616031072 23.4454124894 E' B1 (2) + 86 38 0.8616031072 23.4454124895 E' A1 (1) + 87 138 0.8696865732 23.6653747801 E'' B2 (3) + 88 169 0.8696865732 23.6653747802 E'' A2 (4) + 89 139 0.9009277525 24.5154904893 A2'' B2 (3) + 90 39 0.9266493002 25.2154093839 E' A1 (1) + 91 95 0.9266493002 25.2154093847 E' B1 (2) + 92 40 0.9389176250 25.5492474749 A1' A1 (1) + 93 41 0.9901638310 26.9437276335 A1' A1 (1) + 94 42 1.0148249032 27.6147895251 E' A1 (1) + 95 96 1.0148249032 27.6147895258 E' B1 (2) + 96 140 1.0148763889 27.6161905227 A2'' B2 (3) + 97 43 1.0633503849 28.9352350121 A1' A1 (1) + 98 44 1.2183681697 33.1534833880 E' A1 (1) + 99 97 1.2183681697 33.1534833880 E' B1 (2) + 100 141 1.2276553672 33.4062008809 E'' B2 (3) + 101 170 1.2276553672 33.4062008813 E'' A2 (4) + 102 142 1.2452503041 33.8849834540 A2'' B2 (3) + 103 143 1.2510017853 34.0414892134 E'' B2 (3) + 104 171 1.2510017853 34.0414892137 E'' A2 (4) + 105 45 1.2634486723 34.3801862293 E' A1 (1) + 106 98 1.2634486723 34.3801862293 E' B1 (2) + 107 99 1.2887438300 35.0685024635 A2' B1 (2) + 108 172 1.3159739756 35.8094723943 A1'' A2 (4) + 109 100 1.3254926219 36.0684879297 E' B1 (2) + 110 46 1.3254926219 36.0684879297 E' A1 (1) + 111 47 1.3335470174 36.2876591720 A1' A1 (1) + 112 144 1.3463764352 36.6367653799 E'' B2 (3) + 113 173 1.3463764352 36.6367653800 E'' A2 (4) + 114 174 1.3864526249 37.7272939434 E'' A2 (4) + 115 145 1.3864526250 37.7272939436 E'' B2 (3) + 116 48 1.4034272945 38.1891981859 E' A1 (1) + 117 101 1.4034272945 38.1891981860 E' B1 (2) + 118 102 1.4467615487 39.3683831910 A2' B1 (2) + 119 146 1.4489693190 39.4284596744 A2'' B2 (3) + 120 49 1.4866851289 40.4547590389 E' A1 (1) + 121 103 1.4866851290 40.4547590391 E' B1 (2) + 122 175 1.5035273975 40.9130604660 E'' A2 (4) + 123 147 1.5035273975 40.9130604665 E'' B2 (3) + 124 50 1.5791199373 42.9700380477 A1' A1 (1) + 125 51 1.5920912616 43.3230057271 E' A1 (1) + 126 104 1.5920912618 43.3230057324 E' B1 (2) + 127 148 1.6083523960 43.7654936891 A2'' B2 (3) + 128 149 1.6963818613 46.1608972202 E'' B2 (3) + 129 176 1.6963818613 46.1608972206 E'' A2 (4) + 130 52 1.7177578369 46.7425670887 E' A1 (1) + 131 105 1.7177578370 46.7425670920 E' B1 (2) + 132 53 1.7535709108 47.7170903739 A1' A1 (1) + 133 150 1.8120183341 49.3075256164 A2'' B2 (3) + 134 54 1.8401399072 50.0727525246 E' A1 (1) + 135 106 1.8401399072 50.0727525252 E' B1 (2) + 136 55 1.9627138289 53.4081585030 A1' A1 (1) + 137 56 2.1150664285 57.5538835021 A1' A1 (1) + 138 151 2.1312401935 57.9939940223 A2'' B2 (3) + 139 57 2.1498376222 58.5000557844 E' A1 (1) + 140 107 2.1498376222 58.5000557845 E' B1 (2) + 141 58 2.1657764774 58.9337740852 A1' A1 (1) + 142 177 2.2906374934 62.3314150645 E'' A2 (4) + 143 152 2.2906374934 62.3314150645 E'' B2 (3) + 144 59 2.4758464906 67.3712080964 A1' A1 (1) + 145 60 2.5099462682 68.2991102173 E' A1 (1) + 146 108 2.5099462683 68.2991102197 E' B1 (2) + 147 153 2.8285787673 76.9695413137 A2'' B2 (3) + 148 61 2.8901529355 78.6450596125 A1' A1 (1) + 149 154 2.9183605023 79.4126265265 E'' B2 (3) + 150 178 2.9183605023 79.4126265265 E'' A2 (4) + 151 109 2.9201361178 79.4609434822 E' B1 (2) + 152 62 2.9201361178 79.4609434822 E' A1 (1) + 153 179 2.9352864929 79.8732061477 A1'' A2 (4) + 154 63 2.9390969018 79.9768926450 E' A1 (1) + 155 110 2.9390969018 79.9768926459 E' B1 (2) + 156 180 2.9406219307 80.0183907912 E'' A2 (4) + 157 155 2.9406219307 80.0183907921 E'' B2 (3) + 158 64 2.9557022568 80.4287473248 A1' A1 (1) + 159 65 3.0714582599 83.5786283059 E' A1 (1) + 160 111 3.0714582599 83.5786283060 E' B1 (2) + 161 112 3.2294235751 87.8770830625 A2' B1 (2) + 162 156 3.2972891632 89.7237996008 E'' B2 (3) + 163 181 3.2972891632 89.7237996011 E'' A2 (4) + 164 113 3.4681538721 94.3732647053 E' B1 (2) + 165 66 3.4681538722 94.3732647054 E' A1 (1) + 166 182 3.4838702026 94.8009277985 E'' A2 (4) + 167 157 3.4838702026 94.8009277986 E'' B2 (3) + 168 158 3.4856638617 94.8497357437 A2'' B2 (3) + 169 67 3.5658553955 97.0318583150 A1' A1 (1) + 170 114 3.5680960068 97.0928284479 E' B1 (2) + 171 68 3.5680960068 97.0928284485 E' A1 (1) + 172 159 3.7795543250 102.8469018181 E'' B2 (3) + 173 183 3.7795543250 102.8469018182 E'' A2 (4) + 174 69 3.8383091448 104.4457017472 A1' A1 (1) + 175 160 3.8390715209 104.4664470562 A2'' B2 (3) + 176 70 3.8640983770 105.1474624322 E' A1 (1) + 177 115 3.8640983770 105.1474624328 E' B1 (2) + 178 116 3.9591911889 107.7350693951 A2' B1 (2) + 179 71 3.9857280096 108.4571729968 A1' A1 (1) + 180 72 4.2007376090 114.3078816406 E' A1 (1) + 181 117 4.2007376090 114.3078816411 E' B1 (2) + 182 161 4.4447299699 120.9472513192 A2'' B2 (3) + 183 73 4.5214666423 123.0353623352 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.78/ 0.62 seconds. +--executable xvscf finished with status 0 in 0.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283093 AO integrals were read. + 4658982 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959396 AO integrals were read. + 7508821 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13297443 AO integrals were read. + 14417898 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576453 AO integrals were read. + 9326411 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3750740 1 93 3.5680960 1 + 2 -31.9479307 1 94 3.8383091 1 + 3 -27.4236311 1 95 3.8640984 1 + 4 -20.6911132 1 96 3.9857280 1 + 5 -20.6644858 1 97 4.2007376 1 + 6 -20.6644852 1 98 4.5214666 1 + 7 -11.4152555 1 99 0.1097820 2 + 8 -11.3972115 1 100 0.1327251 2 + 9 -11.3972115 1 101 0.1383530 2 + 10 -4.1276331 1 102 0.1524656 2 + 11 -2.7042958 1 103 0.3746292 2 + 12 -1.5283041 1 104 0.5406091 2 + 13 -1.5040138 1 105 0.6762752 2 + 14 -1.5038377 1 106 0.7345608 2 + 15 -0.8638709 1 107 0.7714861 2 + 16 -0.8078006 1 108 0.8616031 2 + 17 -0.8073074 1 109 0.9266493 2 + 18 -0.7275842 1 110 1.0148249 2 + 19 -0.6644126 1 111 1.2183682 2 + 20 -0.6423781 1 112 1.2634487 2 + 21 -0.6219402 1 113 1.2887438 2 + 22 -0.6033425 1 114 1.3254926 2 + 23 -0.3430389 1 115 1.4034273 2 + 24 -27.4236311 2 116 1.4467615 2 + 25 -20.6644858 2 117 1.4866851 2 + 26 -11.3972115 2 118 1.5920913 2 + 27 -2.7042958 2 119 1.7177578 2 + 28 -1.5038377 2 120 1.8401399 2 + 29 -0.8073074 2 121 2.1498376 2 + 30 -0.6644126 2 122 2.5099463 2 + 31 -0.6423781 2 123 2.9201361 2 + 32 -0.6314437 2 124 2.9390969 2 + 33 -0.6219402 2 125 3.0714583 2 + 34 -0.3430389 2 126 3.2294236 2 + 35 -27.4337858 3 127 3.4681539 2 + 36 -20.6911143 3 128 3.5680960 2 + 37 -11.4152574 3 129 3.8640984 2 + 38 -2.7163557 3 130 3.9591912 2 + 39 -1.5282143 3 131 4.2007376 2 + 40 -0.8288151 3 132 0.0903009 3 + 41 -0.6675446 3 133 0.1046223 3 + 42 -0.6664722 3 134 0.1478339 3 + 43 -0.6252699 3 135 0.2113690 3 + 44 -0.6006734 3 136 0.4348657 3 + 45 -0.4819034 3 137 0.4767863 3 + 46 -0.6675446 4 138 0.6504668 3 + 47 -0.6252699 4 139 0.6995651 3 + 48 -0.4819034 4 140 0.7765364 3 + 49 0.0820397 1 141 0.8696866 3 + 50 0.1097820 1 142 0.9009278 3 + 51 0.1327251 1 143 1.0148764 3 + 52 0.1524656 1 144 1.2276554 3 + 53 0.2704296 1 145 1.2452503 3 + 54 0.3477160 1 146 1.2510018 3 + 55 0.3746292 1 147 1.3463764 3 + 56 0.4853327 1 148 1.3864526 3 + 57 0.5362658 1 149 1.4489693 3 + 58 0.5406091 1 150 1.5035274 3 + 59 0.6762752 1 151 1.6083524 3 + 60 0.6939627 1 152 1.6963819 3 + 61 0.7345608 1 153 1.8120183 3 + 62 0.8370699 1 154 2.1312402 3 + 63 0.8616031 1 155 2.2906375 3 + 64 0.9266493 1 156 2.8285788 3 + 65 0.9389176 1 157 2.9183605 3 + 66 0.9901638 1 158 2.9406219 3 + 67 1.0148249 1 159 3.2972892 3 + 68 1.0633504 1 160 3.4838702 3 + 69 1.2183682 1 161 3.4856639 3 + 70 1.2634487 1 162 3.7795543 3 + 71 1.3254926 1 163 3.8390715 3 + 72 1.3335470 1 164 4.4447300 3 + 73 1.4034273 1 165 0.0903009 4 + 74 1.4866851 1 166 0.2113690 4 + 75 1.5791199 1 167 0.4348657 4 + 76 1.5920913 1 168 0.6995651 4 + 77 1.7177578 1 169 0.8696866 4 + 78 1.7535709 1 170 1.2276554 4 + 79 1.8401399 1 171 1.2510018 4 + 80 1.9627138 1 172 1.3159740 4 + 81 2.1150664 1 173 1.3463764 4 + 82 2.1498376 1 174 1.3864526 4 + 83 2.1657765 1 175 1.5035274 4 + 84 2.4758465 1 176 1.6963819 4 + 85 2.5099463 1 177 2.2906375 4 + 86 2.8901529 1 178 2.9183605 4 + 87 2.9201361 1 179 2.9352865 4 + 88 2.9390969 1 180 2.9406219 4 + 89 2.9557023 1 181 3.2972892 4 + 90 3.0714583 1 182 3.4838702 4 + 91 3.4681539 1 183 3.7795543 4 + 92 3.5658554 1 +------------------------------------------------------------------------ + -261.37507400136917 -31.947930680698025 -27.423631132036661 -20.691113248749723 -20.664485756659708 -20.664485224257799 -11.415255545020361 -11.397211485587663 -11.397211453557819 -4.1276330896832860 -2.7042957689463059 -1.5283041448754922 -1.5040138346214360 -1.5038376769390807 -0.86387088104345333 -0.80780061352964683 -0.80730741694868480 -0.72758417447932799 -0.66441257857503044 -0.64237813504522701 -0.62194021519181752 -0.60334247011041764 -0.34303886012721968 -27.423631132036178 -20.664485756622398 -11.397211485555619 -2.7042957689457880 -1.5038376769058639 -0.80730741691920160 -0.66441257856808922 -0.64237813507038466 -0.63144373570457546 -0.62194021518915010 -0.34303886026367697 -27.433785761339777 -20.691114254449651 -11.415257443651573 -2.7163556984217481 -1.5282143161011021 -0.82881509233091932 -0.66754464477681441 -0.66647224836054630 -0.62526990178346653 -0.60067344829910885 -0.48190336658547839 -0.66754464476897912 -0.62526990175673647 -0.48190336659608191 8.2039743398235304E-002 0.10978203311917431 0.13272509036341223 0.15246558463233267 0.27042962622554861 0.34771600492710331 0.37462918067731626 0.48533267748023229 0.53626579007588171 0.54060910347655089 0.67627524538347739 0.69396268447925380 0.73456076736170639 0.83706993949669373 0.86160310723299038 0.92664930015747138 0.93891762499858533 0.99016383097450644 1.0148249032094123 1.0633503849004817 1.2183681696965700 1.2634486723403577 1.3254926219478276 1.3335470173870290 1.4034272945468860 1.4866851289493583 1.5791199372739526 1.5920912615962959 1.7177578369176021 1.7535709108367130 1.8401399072052598 1.9627138289113388 2.1150664284912120 2.1498376221631066 2.1657764773983899 2.4758464906406852 2.5099462681982452 2.8901529354972926 2.9201361178197160 2.9390969018140107 2.9557022567565627 3.0714582598524345 3.4681538721552094 3.5658553954671599 3.5680960067798928 3.8383091448108737 3.8640983770128292 3.9857280095782217 4.2007376089756105 4.5214666423453025 0.10978203309122753 0.13272509036637281 0.13835302180898709 0.15246558456818646 0.37462918071014789 0.54060910347261582 0.67627524545279483 0.73456076736365827 0.77148609550467651 0.86160310722897804 0.92664930018705616 1.0148249032341579 1.2183681696977073 1.2634486723427782 1.2887438300374341 1.3254926219468648 1.4034272945486017 1.4467615487344345 1.4866851289557157 1.5920912617903078 1.7177578370388031 1.8401399072280942 2.1498376221661935 2.5099462682866189 2.9201361178197107 2.9390969018454269 3.0714582598559419 3.2294235750797613 3.4681538721496876 3.5680960067594589 3.8640983770339243 3.9591911889008715 4.2007376089925890 9.0300923508054118E-002 0.10462229673596452 0.14783394631632452 0.21136904124927514 0.43486565313460290 0.47678629503274234 0.65046675931748688 0.69956505013485260 0.77653641333904000 0.86968657315960785 0.90092775251333035 1.0148763889259544 1.2276553672367074 1.2452503041058949 1.2510017852811917 1.3463764352351002 1.3864526249537119 1.4489693190085740 1.5035273975252923 1.6083523959703858 1.6963818612854380 1.8120183340785119 2.1312401934796239 2.2906374934436173 2.8285787672841245 2.9183605022639520 2.9406219307496038 3.2972891632092227 3.4838702025926325 3.4856638616793343 3.7795543249761971 3.8390715209349175 4.4447299698546354 9.0300923517499312E-002 0.21136904126997802 0.43486565312198527 0.69956505015206583 0.86968657316534781 1.2276553672491957 1.2510017852940312 1.3159739755926920 1.3463764352399263 1.3864526249492128 1.5035273975086567 1.6963818613001180 2.2906374934425107 2.9183605022640586 2.9352864929218181 2.9406219307178167 3.2972891632212500 3.4838702025907109 3.7795543249823469 + @CHECKOUT-I, Total execution time (CPU/WALL): 81.02/ 11.72 seconds. +--executable xvtran finished with status 0 in 11.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614308 + PPPH 15040849 + PPHH 5344848 + PHPH 2758083 + PHHH 1968766 + HHHH 185258 + + TOTAL 35912112 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.01/ 2.86 seconds. +--executable xintprc finished with status 0 in 2.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.89/ 1.89 seconds. +--executable xfillfc finished with status 0 in 1.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00134 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98370 1.98352 1.98352 1.98351 1.98341 + 1.96558 1.96523 1.96523 1.96512 1.96469 1.95739 1.94185 1.94185 + 1.94146 1.94094 1.94094 1.94015 1.94015 1.93906 1.93433 1.93433 + 1.93422 1.93422 1.93114 1.91750 1.90175 1.90175 1.87958 1.87958 + 0.11980 0.11980 0.10702 0.10702 0.07872 0.07786 0.07476 0.07400 + 0.07400 0.06372 0.06372 0.02755 0.02607 0.02607 0.02579 0.02392 + 0.02255 0.02255 0.01984 0.01697 0.01697 0.01498 0.01216 0.01216 + 0.01173 0.01168 0.01144 0.01029 0.01029 0.00930 0.00876 0.00876 + 0.00830 0.00827 0.00819 0.00819 0.00801 0.00801 0.00791 0.00791 + 0.00760 0.00760 0.00717 0.00717 0.00717 0.00700 0.00700 0.00630 + 0.00557 0.00557 0.00550 0.00550 0.00540 0.00540 0.00493 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00423 + 0.00423 0.00380 0.00380 0.00380 0.00380 0.00335 0.00335 0.00321 + 0.00321 0.00283 0.00281 0.00269 0.00269 0.00241 0.00241 0.00235 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00209 0.00206 0.00206 + 0.00196 0.00196 0.00194 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00125 0.00125 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00098 0.00095 0.00095 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00045 0.00043 0.00043 0.00037 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00007 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 344.42/ 16.45 seconds. +--executable xdens finished with status 0 in 16.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.79/ 4.08 seconds. +--executable xanti finished with status 0 in 4.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 66.19/ 3.70 seconds. +--executable xbcktrn finished with status 0 in 3.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000000 + C #2 y -2.9144925986 + C #2 z -0.0000000000 + C #3 x -2.4862664822 + C #3 z -1.4354466228 + C #4 z 1.4354466227 + O #5 y 3.4464096972 + O #5 z 0.0000000000 + O #6 x 2.9564908445 + O #6 z 1.7069307849 + O #7 z -1.7069307849 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -1.4572462993 -0.0000000000 + C #2 2 0.0000000000 1.4572462993 -0.0000000000 + C #3 1 -1.2431332411 0.0000000000 -0.7177233114 + C #3 2 1.2431332411 0.0000000000 -0.7177233114 + C #4 0.0000000000 0.0000000000 1.4354466227 + O #5 1 0.0000000000 1.7232048486 0.0000000000 + O #5 2 0.0000000000 -1.7232048486 0.0000000000 + O #6 1 1.4782454222 0.0000000000 0.8534653925 + O #6 2 -1.4782454222 0.0000000000 0.8534653925 + O #7 0.0000000000 0.0000000000 -1.7069307849 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000006 + C #2 y -5.5326209159 + C #2 z 0.0000000000 + C #3 x -7.9753906952 + C #3 z -4.6045939640 + C #4 z 4.6045939650 + O #5 y -121.3851613712 + O #5 z -0.0000000000 + O #6 x -103.9835491713 + O #6 z -60.0349301055 + O #7 z 60.0349301051 + + + FE#1 0.0000000000 0.0000000000 -0.0000000006 + C #2 1 0.0000000000 -2.7663104580 0.0000000000 + C #2 2 0.0000000000 2.7663104580 0.0000000000 + C #3 1 -3.9876953476 0.0000000000 -2.3022969820 + C #3 2 3.9876953476 0.0000000000 -2.3022969820 + C #4 0.0000000000 0.0000000000 4.6045939650 + O #5 1 0.0000000000 -60.6925806856 -0.0000000000 + O #5 2 0.0000000000 60.6925806856 -0.0000000000 + O #6 1 -51.9917745856 0.0000000000 -30.0174650527 + O #6 2 51.9917745856 0.0000000000 -30.0174650527 + O #7 0.0000000000 0.0000000000 60.0349301051 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000000 + C #2 y -1.5656905679 + C #2 z 0.0000000000 + C #3 x -1.2376819255 + C #3 z -0.7145759929 + C #4 z 0.7145759929 + O #5 y 1.5987216250 + O #5 z 0.0000000000 + O #6 x 1.3552429015 + O #6 z 0.7824498540 + O #7 z -0.7824498540 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.7828452840 0.0000000000 + C #2 2 0.0000000000 0.7828452840 0.0000000000 + C #3 1 -0.6188409628 0.0000000000 -0.3572879964 + C #3 2 0.6188409628 0.0000000000 -0.3572879964 + C #4 0.0000000000 0.0000000000 0.7145759929 + O #5 1 0.0000000000 0.7993608125 0.0000000000 + O #5 2 0.0000000000 -0.7993608125 0.0000000000 + O #6 1 0.6776214508 0.0000000000 0.3912249270 + O #6 2 -0.6776214508 0.0000000000 0.3912249270 + O #7 0.0000000000 0.0000000000 -0.7824498540 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 1.91 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000006 + C #2 y -8.0437281761 + C #2 z -0.0000000000 + C #3 x -4.2377794945 + C #3 z -2.4466831326 + C #4 z 2.4466831317 + O #5 y 71.2591940721 + O #5 z 0.0000000000 + O #6 x 60.8665005296 + O #6 z 35.1412904656 + O #7 z -35.1412904652 + + + FE#1 0.0000000000 0.0000000000 0.0000000006 + C #2 1 0.0000000000 -4.0218640880 -0.0000000000 + C #2 2 0.0000000000 4.0218640880 -0.0000000000 + C #3 1 -2.1188897473 0.0000000000 -1.2233415663 + C #3 2 2.1188897473 0.0000000000 -1.2233415663 + C #4 0.0000000000 0.0000000000 2.4466831317 + O #5 1 0.0000000000 35.6295970360 0.0000000000 + O #5 2 0.0000000000 -35.6295970360 0.0000000000 + O #6 1 30.4332502648 0.0000000000 17.5706452328 + O #6 2 -30.4332502648 0.0000000000 17.5706452328 + O #7 0.0000000000 0.0000000000 -35.1412904652 + + + Evaluation of 2e integral derivatives required 87.83 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0015784900 + C #2 z 0.0000000000 + C #3 x 0.0015699832 + C #3 z 0.0009064302 + C #4 z -0.0009064302 + O #5 y -0.0079741569 + O #5 z -0.0000000000 + O #6 x -0.0001613340 + O #6 z -0.0000931462 + O #7 z 0.0000931462 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0007892450 0.0000000000 + C #2 2 0.0000000000 0.0007892450 0.0000000000 + C #3 1 0.0007849916 0.0000000000 0.0004532151 + C #3 2 -0.0007849916 0.0000000000 0.0004532151 + C #4 0.0000000000 0.0000000000 -0.0009064302 + O #5 1 0.0000000000 -0.0039870784 -0.0000000000 + O #5 2 0.0000000000 0.0039870784 -0.0000000000 + O #6 1 -0.0000806670 0.0000000000 -0.0000465731 + O #6 2 0.0000806670 0.0000000000 -0.0000465731 + O #7 0.0000000000 0.0000000000 0.0000931462 + + + Molecular gradient norm 0.838E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 89.71/ 53.41 seconds. +--executable xvdint finished with status 0 in 53.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000002822 + 0.000000000000000 -0.000789245002135 0.000000000000208 + 0.000000000000000 0.000789245002135 0.000000000000208 + 0.000784991612887 0.000000000000000 0.000453215119306 + -0.000784991612887 0.000000000000000 0.000453215119306 + 0.000000000000000 0.000000000000000 -0.000906430228216 + 0.000000000000000 -0.003987078446138 -0.000000000000201 + 0.000000000000000 0.003987078446138 -0.000000000000201 + -0.000080667010335 0.000000000000000 -0.000046573120099 + 0.000080667010335 0.000000000000000 -0.000046573120099 + 0.000000000000000 0.000000000000000 0.000093146232684 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.481355502282035 0.000789245002135 + [rFeCE] 3.456316690360204 -0.000906430234853 + [a90 ] 1.570796326794897 -0.000000000000068 + [rFeCE] 3.456316690360204 -0.000906430234853 + [a120 ] 2.094395102393195 0.000000000000493 + [dn90 ] -1.570796326794897 0.000000000000065 + [rFeCE] 3.456316690360204 -0.000906430234853 + [a120 ] 2.094395102393195 0.000000000000493 + [d90 ] 1.570796326794897 0.000000000000510 + [rFeCA] 3.481355502282035 0.000789245002135 + [a90 ] 1.570796326794897 -0.000000000000068 + [dn90 ] -1.570796326794897 0.000000000000065 + [rFeOA] 5.665199141898799 0.003987078446138 + [a90 ] 1.570796326794897 -0.000000000000068 + [d90 ] 1.570796326794897 0.000000000000510 + [rFeOA] 5.665199141898799 0.003987078446138 + [a90 ] 1.570796326794897 -0.000000000000068 + [dn90 ] -1.570796326794897 0.000000000000065 + [rFeOE] 5.643252544149228 0.000093146237726 + [a90 ] 1.570796326794897 -0.000000000000068 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.643252544149228 0.000093146237726 + [a90 ] 1.570796326794897 -0.000000000000068 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.643252544149228 0.000093146237726 + [a90 ] 1.570796326794897 -0.000000000000068 + [d0 ] -0.000000000000000 0.000000000000000 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.359091 0.339996 -0.313812 -0.322095 + rFeCE 0.339996 1.310529 -0.279069 -0.298306 + rFeOA -0.313812 -0.279069 1.243891 0.271182 + rFeOE -0.322095 -0.298306 0.271182 1.284974 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.643589 0.499900 0.185912 0.548936 + rFeCE -0.164382 -0.574874 0.621991 0.505594 + rFeOA 0.735135 -0.487619 0.114869 -0.456738 + rFeOE -0.135456 0.426436 0.751910 -0.484185 + The eigenvalues of the Hessian matrix: + 0.98159 0.99944 1.00000 2.21745 + Gradients along Hessian eigenvectors: + 0.00510 -0.00122 0.00000 -0.00283 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00386. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0007892450 -0.0007602128 1.8422539858 1.8414937730 + rFeCE -0.0009064302 0.0002439528 1.8290040172 1.8292479700 + rFeOA 0.0039870784 -0.0018703304 2.9978942664 2.9960239360 + rFeOE 0.0000931462 0.0001849690 2.9862806270 2.9864655961 +-------------------------------------------------------------------------- + Minimum force: 0.000093146 / RMS force: 0.002082666 + Updating structure... + Rotational constants (in cm-1): + 0.0262273534 0.0262273534 0.0307376500 + Rotational constants (in MHz): + 786.2763849034 786.2763849034 921.4916931398 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.47991891 -0.00000000 + C 6 -2.99365730 0.00000000 -1.72838885 + C 6 -0.00000000 -0.00000000 3.45677769 + C 6 2.99365730 0.00000000 -1.72838885 + C 6 -0.00000000 3.47991891 0.00000000 + O 8 0.00000000 -5.66166473 -0.00000000 + O 8 -0.00000000 5.66166473 0.00000000 + O 8 -4.88750277 0.00000000 -2.82180104 + O 8 -0.00000000 -0.00000000 5.64360208 + O 8 4.88750277 -0.00000000 -2.82180104 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.84149 0.00000 + C [ 3] 1.82925 2.59562 0.00000 + C [ 4] 1.82925 2.59562 3.16835 0.00000 + C [ 5] 1.82925 2.59562 3.16835 3.16835 0.00000 + C [ 6] 1.84149 3.68299 2.59562 2.59562 2.59562 + O [ 7] 2.99602 1.15453 3.51031 3.51031 3.51031 + O [ 8] 2.99602 4.83752 3.51031 3.51031 3.51031 + O [ 9] 2.98647 3.50857 1.15722 4.21048 4.21048 + O [10] 2.98647 3.50857 4.21048 1.15722 4.21048 + O [11] 2.98647 3.50857 4.21048 4.21048 1.15722 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.83752 0.00000 + O [ 8] 1.15453 5.99205 0.00000 + O [ 9] 3.50857 4.23026 4.23026 0.00000 + O [10] 3.50857 4.23026 4.23026 5.17271 0.00000 + O [11] 3.50857 4.23026 4.23026 5.17271 5.17271 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0262273534 0.0307376500 0.0262273534 + Rotational constants (in MHz): + 786.2763849034 921.4916931398 786.2763849034 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.75/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 793.0658870339 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.67/ 0.08 SECONDS. + @TWOEL-I, 4283261 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13297581 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6959659 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8576524 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33117025. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 48.77/ 17.17 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 49.52/ 17.26 seconds. +--executable xvmol finished with status 0 in 17.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.992831150462280 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.989070177996382 0.1147722252D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.989069592587384 0.1560918410D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.989070743671618 0.3185496785D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.989070965261817 0.1018843877D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.989070971179899 0.2876212237D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.989070972354966 0.9222801415D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.989070972717400 0.6486742657D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.989070972921581 0.3289936050D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.989070973110302 0.4146952402D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.989070973127582 0.7301357130D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.989070973133039 0.2837323323D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.989070973126672 0.1191861890D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.989070973128946 0.2086314002D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.989070973136222 0.1395743459D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999687 + E(SCF)= -1825.989070973139405 0.4236827778D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3748993650 -7112.3725977568 A1' A1 (1) + 2 2 -31.9477615406 -869.3427880524 A1' A1 (1) + 3 118 -27.4336222971 -746.5068143785 A2'' B2 (3) + 4 74 -27.4234583593 -746.2302395691 E' B1 (2) + 5 3 -27.4234583593 -746.2302395691 E' A1 (1) + 6 119 -20.6910481131 -563.0320431538 E B2 (3) + 7 4 -20.6910471081 -563.0320158063 E A1 (1) + 8 5 -20.6644248209 -562.3075865419 A1 (1) + 9 75 -20.6644248209 -562.3075865416 B1 (2) + 10 6 -20.6644242891 -562.3075720717 A1 (1) + 11 120 -11.4147980961 -310.6124474278 E B2 (3) + 12 7 -11.4147961891 -310.6123955353 E A1 (1) + 13 8 -11.3971294173 -310.1316582331 A1 (1) + 14 76 -11.3971294173 -310.1316582329 B1 (2) + 15 9 -11.3971293840 -310.1316573267 A1 (1) + 16 10 -4.1274631087 -112.3139811190 A1' A1 (1) + 17 121 -2.7162216270 -73.9121480907 A2'' B2 (3) + 18 11 -2.7041141159 -73.5826859654 E' A1 (1) + 19 77 -2.7041141159 -73.5826859654 E' B1 (2) + 20 12 -1.5290418470 -41.6073439346 A1' A1 (1) + 21 122 -1.5289530660 -41.6049280787 A2'' B2 (3) + 22 13 -1.5040003416 -40.9259299295 A1' A1 (1) + 23 14 -1.5038232973 -40.9211123091 E' A1 (1) + 24 78 -1.5038232973 -40.9211123088 E' B1 (2) + 25 15 -0.8637708004 -23.5043984195 A1' A1 (1) + 26 123 -0.8288126239 -22.5531380770 A2'' B2 (3) + 27 16 -0.8078122621 -21.9816891794 A1' A1 (1) + 28 17 -0.8072498018 -21.9663838567 E' A1 (1) + 29 79 -0.8072498018 -21.9663838564 E' B1 (2) + 30 18 -0.7276676115 -19.8008423635 A1' A1 (1) + 31 124 -0.6678842529 -18.1740544735 E'' B2 (3) + 32 162 -0.6678842529 -18.1740544734 E'' A2 (4) + 33 125 -0.6664549703 -18.1351617145 A2'' B2 (3) + 34 19 -0.6647153097 -18.0878231445 E' A1 (1) + 35 80 -0.6647153097 -18.0878231445 E' B1 (2) + 36 81 -0.6423266184 -17.4785958814 E' B1 (2) + 37 20 -0.6423266184 -17.4785958812 E' A1 (1) + 38 82 -0.6314119811 -17.1815935022 A2' B1 (2) + 39 126 -0.6253323368 -17.0161579701 E'' B2 (3) + 40 163 -0.6253323368 -17.0161579699 E'' A2 (4) + 41 21 -0.6219788462 -16.9249048518 E' A1 (1) + 42 83 -0.6219788462 -16.9249048518 E' B1 (2) + 43 22 -0.6032705910 -16.4158273456 A1' A1 (1) + 44 127 -0.6006164304 -16.3436039642 A2'' B2 (3) + 45 164 -0.4817457379 -13.1089679752 E'' A2 (4) + 46 128 -0.4817457379 -13.1089679751 E'' B2 (3) + 47 84 -0.3429013942 -9.3308213070 E' B1 (2) + 48 23 -0.3429013942 -9.3308213060 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0820665792 2.2331451508 A1' A1 (1) + 50 129 0.0906472911 2.4666381924 E'' B2 (3) + 51 165 0.0906472911 2.4666381925 E'' A2 (4) + 52 130 0.1046466814 2.8475809691 A2'' B2 (3) + 53 85 0.1099003156 2.9905396236 E' B1 (2) + 54 25 0.1099003156 2.9905396238 E' A1 (1) + 55 26 0.1331526285 3.6232672242 E' A1 (1) + 56 86 0.1331526285 3.6232672242 E' B1 (2) + 57 87 0.1384338173 3.7669756787 A2' B1 (2) + 58 131 0.1479621668 4.0262552484 A2'' B2 (3) + 59 88 0.1525292690 4.1505324192 E' B1 (2) + 60 27 0.1525292690 4.1505324197 E' A1 (1) + 61 132 0.2116931815 5.7604643251 E'' B2 (3) + 62 166 0.2116931815 5.7604643253 E'' A2 (4) + 63 28 0.2706626826 7.3651060270 A1' A1 (1) + 64 29 0.3477848389 9.4637065932 A1' A1 (1) + 65 89 0.3746641001 10.1951284752 E' B1 (2) + 66 30 0.3746641002 10.1951284758 E' A1 (1) + 67 167 0.4349691207 11.8361115102 E'' A2 (4) + 68 133 0.4349691207 11.8361115104 E'' B2 (3) + 69 134 0.4768782335 12.9765164470 A2'' B2 (3) + 70 31 0.4855150974 13.2115374608 A1' A1 (1) + 71 32 0.5362602706 14.5923838242 A1' A1 (1) + 72 90 0.5406993683 14.7131778163 E' B1 (2) + 73 33 0.5406993684 14.7131778166 E' A1 (1) + 74 135 0.6508390059 17.7102297200 A2'' B2 (3) + 75 91 0.6763996313 18.4057696976 E' B1 (2) + 76 34 0.6763996313 18.4057696984 E' A1 (1) + 77 35 0.6944300040 18.8964010826 A1' A1 (1) + 78 136 0.6996325396 19.0379692732 E'' B2 (3) + 79 168 0.6996325396 19.0379692733 E'' A2 (4) + 80 92 0.7345735697 19.9887630396 E' B1 (2) + 81 36 0.7345735697 19.9887630396 E' A1 (1) + 82 93 0.7715117165 20.9939011153 A2' B1 (2) + 83 137 0.7768312044 21.1386517399 A2'' B2 (3) + 84 37 0.8372561113 22.7828970478 A1' A1 (1) + 85 94 0.8616469308 23.4466049906 E' B1 (2) + 86 38 0.8616469309 23.4466049910 E' A1 (1) + 87 169 0.8697415252 23.6668701001 E'' A2 (4) + 88 138 0.8697415252 23.6668701001 E'' B2 (3) + 89 139 0.9018146911 24.5396253163 A2'' B2 (3) + 90 95 0.9267449610 25.2180124473 E' B1 (2) + 91 39 0.9267449610 25.2180124474 E' A1 (1) + 92 40 0.9399253610 25.5766693659 A1' A1 (1) + 93 41 0.9902734399 26.9467102429 A1' A1 (1) + 94 140 1.0148138596 27.6144890119 A2'' B2 (3) + 95 42 1.0148692547 27.6159963909 E' A1 (1) + 96 96 1.0148692547 27.6159963910 E' B1 (2) + 97 43 1.0633816892 28.9360868454 A1' A1 (1) + 98 44 1.2183249422 33.1523071087 E' A1 (1) + 99 97 1.2183249422 33.1523071087 E' B1 (2) + 100 141 1.2278444807 33.4113469188 E'' B2 (3) + 101 170 1.2278444807 33.4113469189 E'' A2 (4) + 102 142 1.2455399471 33.8928650397 A2'' B2 (3) + 103 143 1.2510058161 34.0415988964 E'' B2 (3) + 104 171 1.2510058161 34.0415988965 E'' A2 (4) + 105 45 1.2634452484 34.3800930584 E' A1 (1) + 106 98 1.2634452484 34.3800930585 E' B1 (2) + 107 99 1.2887774611 35.0694176117 A2' B1 (2) + 108 172 1.3160477678 35.8114803816 A1'' A2 (4) + 109 46 1.3255592286 36.0703003893 E' A1 (1) + 110 100 1.3255592286 36.0703003893 E' B1 (2) + 111 47 1.3342609644 36.3070866583 A1' A1 (1) + 112 144 1.3465073845 36.6403286893 E'' B2 (3) + 113 173 1.3465073845 36.6403286893 E'' A2 (4) + 114 174 1.3866033137 37.7313943929 E'' A2 (4) + 115 145 1.3866033137 37.7313943930 E'' B2 (3) + 116 101 1.4037606690 38.1982697668 E' B1 (2) + 117 48 1.4037606690 38.1982697669 E' A1 (1) + 118 102 1.4468606639 39.3710802511 A2' B1 (2) + 119 146 1.4492256971 39.4354360757 A2'' B2 (3) + 120 49 1.4867662090 40.4569653382 E' A1 (1) + 121 103 1.4867662090 40.4569653384 E' B1 (2) + 122 175 1.5035498132 40.9136704289 E'' A2 (4) + 123 147 1.5035498132 40.9136704291 E'' B2 (3) + 124 50 1.5793395665 42.9760144639 A1' A1 (1) + 125 104 1.5921129306 43.3235953696 E' B1 (2) + 126 51 1.5921129306 43.3235953720 E' A1 (1) + 127 148 1.6096698362 43.8013430608 A2'' B2 (3) + 128 149 1.6970318178 46.1785834369 E'' B2 (3) + 129 176 1.6970318178 46.1785834370 E'' A2 (4) + 130 105 1.7183404912 46.7584219178 E' B1 (2) + 131 52 1.7183404912 46.7584219188 E' A1 (1) + 132 53 1.7540459248 47.7300161600 A1' A1 (1) + 133 150 1.8124914672 49.3204002223 A2'' B2 (3) + 134 106 1.8402150790 50.0747980544 E' B1 (2) + 135 54 1.8402150791 50.0747980550 E' A1 (1) + 136 55 1.9626206521 53.4056230320 A1' A1 (1) + 137 56 2.1150537942 57.5535397049 A1' A1 (1) + 138 151 2.1313936892 57.9981708530 A2'' B2 (3) + 139 107 2.1497794563 58.4984730122 E' B1 (2) + 140 57 2.1497794564 58.4984730122 E' A1 (1) + 141 58 2.1668909918 58.9641015643 A1' A1 (1) + 142 177 2.2915223715 62.3554938200 E'' A2 (4) + 143 152 2.2915223715 62.3554938200 E'' B2 (3) + 144 59 2.4769576915 67.4014454077 A1' A1 (1) + 145 108 2.5099304966 68.2986810507 E' B1 (2) + 146 60 2.5099304967 68.2986810521 E' A1 (1) + 147 153 2.8305577322 77.0233916860 A2'' B2 (3) + 148 61 2.8905660656 78.6563014554 A1' A1 (1) + 149 154 2.9185218724 79.4170176322 E'' B2 (3) + 150 178 2.9185218724 79.4170176322 E'' A2 (4) + 151 62 2.9203317603 79.4662671854 E' A1 (1) + 152 109 2.9203317603 79.4662671854 E' B1 (2) + 153 179 2.9353452880 79.8748060441 A1'' A2 (4) + 154 63 2.9391756408 79.9790352425 E' A1 (1) + 155 110 2.9391756408 79.9790352427 E' B1 (2) + 156 180 2.9406818607 80.0200215697 E'' A2 (4) + 157 155 2.9406818607 80.0200215699 E'' B2 (3) + 158 64 2.9557805483 80.4308777462 A1' A1 (1) + 159 65 3.0718298798 83.5887405984 E' A1 (1) + 160 111 3.0718298798 83.5887405985 E' B1 (2) + 161 112 3.2295503317 87.8805322858 A2' B1 (2) + 162 156 3.2974715267 89.7287619624 E'' B2 (3) + 163 181 3.2974715267 89.7287619625 E'' A2 (4) + 164 66 3.4689099631 94.3938389868 E' A1 (1) + 165 113 3.4689099631 94.3938389869 E' B1 (2) + 166 182 3.4852685631 94.8389791223 E'' A2 (4) + 167 157 3.4852685631 94.8389791223 E'' B2 (3) + 168 158 3.4859693794 94.8580493048 A2'' B2 (3) + 169 114 3.5683370285 97.0993869821 E' B1 (2) + 170 67 3.5683370285 97.0993869823 E' A1 (1) + 171 68 3.5683520959 97.0997969886 A1' A1 (1) + 172 159 3.7796351045 102.8490999395 E'' B2 (3) + 173 183 3.7796351045 102.8490999395 E'' A2 (4) + 174 69 3.8384182823 104.4486715286 A1' A1 (1) + 175 160 3.8408255818 104.5141774793 A2'' B2 (3) + 176 70 3.8647402002 105.1649273287 E' A1 (1) + 177 115 3.8647402002 105.1649273289 E' B1 (2) + 178 116 3.9590101326 107.7301426040 A2' B1 (2) + 179 71 3.9871426187 108.4956664672 A1' A1 (1) + 180 72 4.2009717154 114.3142520002 E' A1 (1) + 181 117 4.2009717154 114.3142520003 E' B1 (2) + 182 161 4.4469491098 121.0076371874 A2'' B2 (3) + 183 73 4.5214142509 123.0339366910 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 48.63/ 3.57 seconds. +--executable xvscf finished with status 0 in 3.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283261 AO integrals were read. + 2613412 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959659 AO integrals were read. + 4784303 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13297581 AO integrals were read. + 9139714 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576524 AO integrals were read. + 6547114 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5290418 1 83 0.1525293 2 + 2 -1.5040003 1 84 0.3746641 2 + 3 -1.5038233 1 85 0.5406994 2 + 4 -0.8637708 1 86 0.6763996 2 + 5 -0.8078123 1 87 0.7345736 2 + 6 -0.8072498 1 88 0.7715117 2 + 7 -0.7276676 1 89 0.8616469 2 + 8 -0.6647153 1 90 0.9267450 2 + 9 -0.6423266 1 91 1.0148693 2 + 10 -0.6219788 1 92 1.2183249 2 + 11 -0.6032706 1 93 1.2634452 2 + 12 -0.3429014 1 94 1.2887775 2 + 13 -1.5038233 2 95 1.3255592 2 + 14 -0.8072498 2 96 1.4037607 2 + 15 -0.6647153 2 97 1.4468607 2 + 16 -0.6423266 2 98 1.4867662 2 + 17 -0.6314120 2 99 1.5921129 2 + 18 -0.6219788 2 100 1.7183405 2 + 19 -0.3429014 2 101 1.8402151 2 + 20 -1.5289531 3 102 2.1497795 2 + 21 -0.8288126 3 103 2.5099305 2 + 22 -0.6678843 3 104 2.9203318 2 + 23 -0.6664550 3 105 2.9391756 2 + 24 -0.6253323 3 106 3.0718299 2 + 25 -0.6006164 3 107 3.2295503 2 + 26 -0.4817457 3 108 3.4689100 2 + 27 -0.6678843 4 109 3.5683370 2 + 28 -0.6253323 4 110 3.8647402 2 + 29 -0.4817457 4 111 3.9590101 2 + 30 0.0820666 1 112 4.2009717 2 + 31 0.1099003 1 113 0.0906473 3 + 32 0.1331526 1 114 0.1046467 3 + 33 0.1525293 1 115 0.1479622 3 + 34 0.2706627 1 116 0.2116932 3 + 35 0.3477848 1 117 0.4349691 3 + 36 0.3746641 1 118 0.4768782 3 + 37 0.4855151 1 119 0.6508390 3 + 38 0.5362603 1 120 0.6996325 3 + 39 0.5406994 1 121 0.7768312 3 + 40 0.6763996 1 122 0.8697415 3 + 41 0.6944300 1 123 0.9018147 3 + 42 0.7345736 1 124 1.0148139 3 + 43 0.8372561 1 125 1.2278445 3 + 44 0.8616469 1 126 1.2455399 3 + 45 0.9267450 1 127 1.2510058 3 + 46 0.9399254 1 128 1.3465074 3 + 47 0.9902734 1 129 1.3866033 3 + 48 1.0148693 1 130 1.4492257 3 + 49 1.0633817 1 131 1.5035498 3 + 50 1.2183249 1 132 1.6096698 3 + 51 1.2634452 1 133 1.6970318 3 + 52 1.3255592 1 134 1.8124915 3 + 53 1.3342610 1 135 2.1313937 3 + 54 1.4037607 1 136 2.2915224 3 + 55 1.4867662 1 137 2.8305577 3 + 56 1.5793396 1 138 2.9185219 3 + 57 1.5921129 1 139 2.9406819 3 + 58 1.7183405 1 140 3.2974715 3 + 59 1.7540459 1 141 3.4852686 3 + 60 1.8402151 1 142 3.4859694 3 + 61 1.9626207 1 143 3.7796351 3 + 62 2.1150538 1 144 3.8408256 3 + 63 2.1497795 1 145 4.4469491 3 + 64 2.1668910 1 146 0.0906473 4 + 65 2.4769577 1 147 0.2116932 4 + 66 2.5099305 1 148 0.4349691 4 + 67 2.8905661 1 149 0.6996325 4 + 68 2.9203318 1 150 0.8697415 4 + 69 2.9391756 1 151 1.2278445 4 + 70 2.9557805 1 152 1.2510058 4 + 71 3.0718299 1 153 1.3160478 4 + 72 3.4689100 1 154 1.3465074 4 + 73 3.5683370 1 155 1.3866033 4 + 74 3.5683521 1 156 1.5035498 4 + 75 3.8384183 1 157 1.6970318 4 + 76 3.8647402 1 158 2.2915224 4 + 77 3.9871426 1 159 2.9185219 4 + 78 4.2009717 1 160 2.9353453 4 + 79 4.5214143 1 161 2.9406819 4 + 80 0.1099003 2 162 3.2974715 4 + 81 0.1331526 2 163 3.4852686 4 + 82 0.1384338 2 164 3.7796351 4 +------------------------------------------------------------------------ + -1.5290418470448399 -1.5040003416169301 -1.5038232973143928 -0.86377080040256826 -0.80781226210493573 -0.80724980181174966 -0.72766761146978076 -0.66471530971557935 -0.64232661839722194 -0.62197884624211730 -0.60327059099894331 -0.34290139420066412 -1.5038232973050398 -0.80724980180338224 -0.66471530971354931 -0.64232661840413685 -0.63141198114136554 -0.62197884624128885 -0.34290139423905136 -1.5289530659709201 -0.82881262394887067 -0.66788425293665199 -0.66645497025622003 -0.62533233683669454 -0.60061643040730861 -0.48174573789164299 -0.66788425293449538 -0.62533233682926637 -0.48174573789435488 8.2066579196361816E-002 0.10990031560989195 0.13315262847614870 0.15252926904603092 0.27066268255345033 0.34778483894428147 0.37466410016348828 0.48551509736057102 0.53626027055138115 0.54069936836150734 0.67639963128259795 0.69443000397374721 0.73457356966369836 0.83725611127170141 0.86164693085797950 0.92674496098624470 0.93992536101122948 0.99027343986140159 1.0148692547134748 1.0633816892024912 1.2183249422268827 1.2634452483749186 1.3255592286166245 1.3342609644133503 1.4037606690349251 1.4867662089624789 1.5793395665396446 1.5921129306486133 1.7183404912377538 1.7540459247666320 1.8402150790686274 1.9626206520602960 2.1150537941750018 2.1497794563524160 2.1668909918162580 2.4769576914529776 2.5099304966642357 2.8905660656477710 2.9203317603256620 2.9391756408274703 2.9557805483068118 3.0718298797838628 3.4689099631296805 3.5683370284750184 3.5683520959305666 3.8384182822773849 3.8647402001870144 3.9871426186729271 4.2009717153978814 4.5214142508845194 0.10990031560130238 0.13315262847652015 0.13843381732175530 0.15252926902774966 0.37466410014395446 0.54069936834838095 0.67639963125228830 0.73457356966244192 0.77151171650072625 0.86164693084353117 0.92674496098284898 1.0148692547188234 1.2183249422270981 1.2634452483774010 1.2887774611153073 1.3255592286181745 1.4037606690295665 1.4468606638742250 1.4867662089680789 1.5921129305609323 1.7183404912003244 1.8402150790458913 2.1497794563494774 2.5099304966147753 2.9203317603256784 2.9391756408361767 3.0718298797902781 3.2295503317122867 3.4689099631322544 3.5683370284704798 3.8647402001947242 3.9590101326484786 4.2009717153984250 9.0647291104623176E-002 0.10464668139880436 0.14796216675941329 0.21169318150609118 0.43496912069440463 0.47687823350309666 0.65083900585496368 0.69963253956390814 0.77683120439548603 0.86974152516175918 0.90181469113913670 1.0148138595534066 1.2278444806597886 1.2455399470671782 1.2510058160573514 1.3465073844533069 1.3866033137056830 1.4492256970534354 1.5035498132418672 1.6096698362200652 1.6970318178283768 1.8124914671681920 2.1313936891948848 2.2915223714794810 2.8305577321733542 2.9185218724397544 2.9406818607373397 3.2974715266540429 3.4852685630946727 3.4859693794464963 3.7796351044571024 3.8408255818152424 4.4469491098144314 9.0647291107237210E-002 0.21169318151158739 0.43496912068702548 0.69963253956912397 0.86974152516124170 1.2278444806633038 1.2510058160610544 1.3160477677752973 1.3465073844536646 1.3866033137044049 1.5035498132349774 1.6970318178323798 2.2915223714784645 2.9185218724398232 2.9353452880359119 2.9406818607286858 3.2974715266571684 3.4852685630941318 3.7796351044584693 + @CHECKOUT-I, Total execution time (CPU/WALL): 63.21/ 9.69 seconds. +--executable xvtran finished with status 0 in 9.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614220 + PPPH 9061279 + PPHH 1937294 + PHPH 1013657 + PHHH 433438 + HHHH 24655 + + TOTAL 23084543 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.989070973139 a.u. + E2(AA) = -0.335961887539 a.u. + E2(AB) = -1.483544097564 a.u. + E2(TOT) = -2.155467872641 a.u. + Total MP2 energy = -1828.144538845780 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07588 [ 19 19 83 83]-0.07588 [ 26 26 113 113]-0.06984 +[ 29 29 146 146]-0.06984 [ 29 26 146 113]-0.05997 [ 26 29 113 146]-0.05997 +[ 12 29 33 146]-0.05896 [ 29 12 146 33]-0.05896 [ 26 19 113 83]-0.05896 +[ 19 26 83 113]-0.05896 [ 12 26 33 113]-0.05451 [ 26 12 113 33]-0.05451 +[ 29 19 146 83]-0.05451 [ 19 29 83 146]-0.05451 [ 19 12 83 33]-0.05286 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7582302044. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 6.43/ 2.21 seconds. +--executable xintprc finished with status 0 in 2.25 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.155467872641 a.u. + The total correlation energy is -1.701004144560 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13398118E+00. + Largest element of DIIS residual : -0.13398118E+00. + The total correlation energy is -2.126124322634 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13692626E+00. + Largest element of DIIS residual : -0.42281488E-01. + The total correlation energy is -1.939160087709 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52968924E-01. + Largest element of DIIS residual : -0.21870559E-01. + The total correlation energy is -1.944215964763 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18274438E-01. + Largest element of DIIS residual : -0.10918572E-01. + The total correlation energy is -1.970180306077 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55783244E-02. + Largest element of DIIS residual : -0.53193051E-02. + The total correlation energy is -1.971002194481 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.44753573E-02. + Largest element of DIIS residual : -0.29896644E-02. + The total correlation energy is -1.970611847028 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18661910E-02. + Largest element of DIIS residual : -0.96278186E-03. + The total correlation energy is -1.971955122430 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.68446559E-03. + Largest element of DIIS residual : 0.25960123E-03. + The total correlation energy is -1.971577088426 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.19605322E-03. + Largest element of DIIS residual : 0.18181385E-03. + The total correlation energy is -1.971491541368 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13187554E-03. + Largest element of DIIS residual : -0.78767062E-04. + The total correlation energy is -1.971570856428 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.65718228E-04. + Largest element of DIIS residual : 0.47318994E-04. + The total correlation energy is -1.971537292652 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.32008169E-04. + Largest element of DIIS residual : 0.21879400E-04. + The total correlation energy is -1.971555989713 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16603458E-04. + Largest element of DIIS residual : -0.11806090E-04. + The total correlation energy is -1.971559684933 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.10282851E-04. + Largest element of DIIS residual : 0.62181412E-05. + The total correlation energy is -1.971557093313 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56558091E-05. + Largest element of DIIS residual : -0.26894818E-05. + The total correlation energy is -1.971558462470 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.16881210E-05. + Largest element of DIIS residual : -0.17160961E-05. + The total correlation energy is -1.971559559029 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.16240182E-05. + Largest element of DIIS residual : -0.11030295E-05. + The total correlation energy is -1.971558983554 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.85461181E-06. + Largest element of DIIS residual : -0.84881757E-06. + The total correlation energy is -1.971559562471 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.49523096E-06. + Largest element of DIIS residual : -0.42752394E-06. + The total correlation energy is -1.971559493124 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33542544E-06. + Largest element of DIIS residual : -0.28832349E-06. + The total correlation energy is -1.971559582717 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17699588E-06. + Largest element of DIIS residual : -0.11891508E-06. + The total correlation energy is -1.971559629828 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.72904428E-07. + Largest element of DIIS residual : -0.70798259E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.971559636942 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13426 [ 29 146 ]-0.13303 [ 26 113 ]-0.13303 +[ 11 35 ] 0.07947 [ 27 146 ]-0.07016 [ 22 113 ]-0.07016 +[ 17 82 ] 0.05116 [ 11 38 ] 0.04670 [ 16 83 ]-0.03794 +[ 9 33 ]-0.03794 [ 8 32 ]-0.03741 [ 15 81 ]-0.03741 +[ 24 116 ] 0.03694 [ 28 147 ] 0.03694 [ 23 115 ]-0.03188 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3195793934. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06073 [ 29 29 146 146]-0.06073 [ 12 12 33 33]-0.05437 +[ 19 19 83 83]-0.05437 [ 29 26 146 113]-0.04159 [ 26 29 113 146]-0.04159 +[ 29 11 146 34] 0.04033 [ 11 29 34 146] 0.04033 [ 26 11 113 34] 0.04033 +[ 11 26 34 113] 0.04033 [ 29 12 146 33]-0.03565 [ 12 29 33 146]-0.03565 +[ 26 19 113 83]-0.03565 [ 19 26 83 113]-0.03565 [ 19 19 83 80]-0.03304 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7379699530. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.155467872641 -1828.144538845780 DIIS + 1 -1.701004144560 -1827.690075117699 DIIS + 2 -2.126124322634 -1828.115195295773 DIIS + 3 -1.939160087709 -1827.928231060848 DIIS + 4 -1.944215964763 -1827.933286937902 DIIS + 5 -1.970180306077 -1827.959251279216 DIIS + 6 -1.971002194481 -1827.960073167620 DIIS + 7 -1.970611847028 -1827.959682820167 DIIS + 8 -1.971955122430 -1827.961026095570 DIIS + 9 -1.971577088426 -1827.960648061565 DIIS + 10 -1.971491541368 -1827.960562514507 DIIS + 11 -1.971570856428 -1827.960641829567 DIIS + 12 -1.971537292652 -1827.960608265791 DIIS + 13 -1.971555989713 -1827.960626962853 DIIS + 14 -1.971559684933 -1827.960630658072 DIIS + 15 -1.971557093313 -1827.960628066452 DIIS + 16 -1.971558462470 -1827.960629435610 DIIS + 17 -1.971559559029 -1827.960630532169 DIIS + 18 -1.971558983554 -1827.960629956694 DIIS + 19 -1.971559562471 -1827.960630535610 DIIS + 20 -1.971559493124 -1827.960630466263 DIIS + 21 -1.971559582717 -1827.960630555856 DIIS + 22 -1.971559636942 -1827.960630610082 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960630610082 + E(CCSD + T(CCSD)) = -1828.117462587914 + E(CCSD(T)) = -1828.078476193044 + @CHECKOUT-I, Total execution time (CPU/WALL): 33033.37/ 1043.56 seconds. +--executable xvcc finished with status 0 in 1043.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.78968018E-01. + Largest element of DIIS residual : 0.78968018E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.73606779E-01. + Largest element of DIIS residual : 0.10147209E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11153921E-01. + Largest element of DIIS residual : 0.27253658E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23202067E-02. + Largest element of DIIS residual : -0.18375721E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14414629E-02. + Largest element of DIIS residual : 0.78631441E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.76063740E-03. + Largest element of DIIS residual : 0.55766833E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.38994783E-03. + Largest element of DIIS residual : 0.31162030E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20803379E-03. + Largest element of DIIS residual : 0.12696454E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11950238E-03. + Largest element of DIIS residual : 0.88753570E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.35559385E-04. + Largest element of DIIS residual : 0.22678642E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27726435E-04. + Largest element of DIIS residual : 0.11310203E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10746011E-04. + Largest element of DIIS residual : 0.46488616E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.49740548E-05. + Largest element of DIIS residual : 0.27501554E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24804764E-05. + Largest element of DIIS residual : -0.18836403E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.15530001E-05. + Largest element of DIIS residual : 0.12344678E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.88790330E-06. + Largest element of DIIS residual : 0.61405391E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.41199688E-06. + Largest element of DIIS residual : 0.39905859E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.35035551E-06. + Largest element of DIIS residual : 0.25658397E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12525067E-06. + Largest element of DIIS residual : -0.69180586E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1407.22/ 47.45 seconds. +--executable xlambda finished with status 0 in 47.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.989070973139405 0.0000000000D+00 + + + calling reload -8962115377002 -8962115377185 -8962115338579 -8962115305090 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999687 + E(SCF)= -1825.989070973139405 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3748993650 -7112.3725977568 A1' A1 (1) + 2 2 -31.9477615406 -869.3427880524 A1' A1 (1) + 3 118 -27.4336222971 -746.5068143785 A2'' B2 (3) + 4 74 -27.4234583593 -746.2302395691 E' B1 (2) + 5 3 -27.4234583593 -746.2302395691 E' A1 (1) + 6 119 -20.6910481131 -563.0320431538 E B2 (3) + 7 4 -20.6910471081 -563.0320158063 E A1 (1) + 8 5 -20.6644248209 -562.3075865419 A1 (1) + 9 75 -20.6644248209 -562.3075865416 B1 (2) + 10 6 -20.6644242891 -562.3075720717 A1 (1) + 11 120 -11.4147980961 -310.6124474278 E B2 (3) + 12 7 -11.4147961891 -310.6123955353 E A1 (1) + 13 8 -11.3971294173 -310.1316582331 A1 (1) + 14 76 -11.3971294173 -310.1316582329 B1 (2) + 15 9 -11.3971293840 -310.1316573267 A1 (1) + 16 10 -4.1274631087 -112.3139811190 A1' A1 (1) + 17 121 -2.7162216270 -73.9121480907 A2'' B2 (3) + 18 11 -2.7041141159 -73.5826859654 E' A1 (1) + 19 77 -2.7041141159 -73.5826859654 E' B1 (2) + 20 12 -1.5290418470 -41.6073439346 A1' A1 (1) + 21 122 -1.5289530660 -41.6049280787 A2'' B2 (3) + 22 13 -1.5040003416 -40.9259299295 A1' A1 (1) + 23 14 -1.5038232973 -40.9211123091 E' A1 (1) + 24 78 -1.5038232973 -40.9211123088 E' B1 (2) + 25 15 -0.8637708004 -23.5043984195 A1' A1 (1) + 26 123 -0.8288126239 -22.5531380770 A2'' B2 (3) + 27 16 -0.8078122621 -21.9816891794 A1' A1 (1) + 28 17 -0.8072498018 -21.9663838567 E' A1 (1) + 29 79 -0.8072498018 -21.9663838564 E' B1 (2) + 30 18 -0.7276676115 -19.8008423635 A1' A1 (1) + 31 124 -0.6678842529 -18.1740544735 E'' B2 (3) + 32 162 -0.6678842529 -18.1740544734 E'' A2 (4) + 33 125 -0.6664549703 -18.1351617145 A2'' B2 (3) + 34 19 -0.6647153097 -18.0878231445 E' A1 (1) + 35 80 -0.6647153097 -18.0878231445 E' B1 (2) + 36 81 -0.6423266184 -17.4785958814 E' B1 (2) + 37 20 -0.6423266184 -17.4785958812 E' A1 (1) + 38 82 -0.6314119811 -17.1815935022 A2' B1 (2) + 39 126 -0.6253323368 -17.0161579701 E'' B2 (3) + 40 163 -0.6253323368 -17.0161579699 E'' A2 (4) + 41 21 -0.6219788462 -16.9249048518 E' A1 (1) + 42 83 -0.6219788462 -16.9249048518 E' B1 (2) + 43 22 -0.6032705910 -16.4158273456 A1' A1 (1) + 44 127 -0.6006164304 -16.3436039642 A2'' B2 (3) + 45 164 -0.4817457379 -13.1089679752 E'' A2 (4) + 46 128 -0.4817457379 -13.1089679751 E'' B2 (3) + 47 84 -0.3429013942 -9.3308213070 E' B1 (2) + 48 23 -0.3429013942 -9.3308213060 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0820665792 2.2331451508 A1' A1 (1) + 50 129 0.0906472911 2.4666381924 E'' B2 (3) + 51 165 0.0906472911 2.4666381925 E'' A2 (4) + 52 130 0.1046466814 2.8475809691 A2'' B2 (3) + 53 85 0.1099003156 2.9905396236 E' B1 (2) + 54 25 0.1099003156 2.9905396238 E' A1 (1) + 55 26 0.1331526285 3.6232672242 E' A1 (1) + 56 86 0.1331526285 3.6232672242 E' B1 (2) + 57 87 0.1384338173 3.7669756787 A2' B1 (2) + 58 131 0.1479621668 4.0262552484 A2'' B2 (3) + 59 88 0.1525292690 4.1505324192 E' B1 (2) + 60 27 0.1525292690 4.1505324197 E' A1 (1) + 61 132 0.2116931815 5.7604643251 E'' B2 (3) + 62 166 0.2116931815 5.7604643253 E'' A2 (4) + 63 28 0.2706626826 7.3651060270 A1' A1 (1) + 64 29 0.3477848389 9.4637065932 A1' A1 (1) + 65 89 0.3746641001 10.1951284752 E' B1 (2) + 66 30 0.3746641002 10.1951284758 E' A1 (1) + 67 167 0.4349691207 11.8361115102 E'' A2 (4) + 68 133 0.4349691207 11.8361115104 E'' B2 (3) + 69 134 0.4768782335 12.9765164470 A2'' B2 (3) + 70 31 0.4855150974 13.2115374608 A1' A1 (1) + 71 32 0.5362602706 14.5923838242 A1' A1 (1) + 72 90 0.5406993683 14.7131778163 E' B1 (2) + 73 33 0.5406993684 14.7131778166 E' A1 (1) + 74 135 0.6508390059 17.7102297200 A2'' B2 (3) + 75 91 0.6763996313 18.4057696976 E' B1 (2) + 76 34 0.6763996313 18.4057696984 E' A1 (1) + 77 35 0.6944300040 18.8964010826 A1' A1 (1) + 78 136 0.6996325396 19.0379692732 E'' B2 (3) + 79 168 0.6996325396 19.0379692733 E'' A2 (4) + 80 92 0.7345735697 19.9887630396 E' B1 (2) + 81 36 0.7345735697 19.9887630396 E' A1 (1) + 82 93 0.7715117165 20.9939011153 A2' B1 (2) + 83 137 0.7768312044 21.1386517399 A2'' B2 (3) + 84 37 0.8372561113 22.7828970478 A1' A1 (1) + 85 94 0.8616469308 23.4466049906 E' B1 (2) + 86 38 0.8616469309 23.4466049910 E' A1 (1) + 87 169 0.8697415252 23.6668701001 E'' A2 (4) + 88 138 0.8697415252 23.6668701001 E'' B2 (3) + 89 139 0.9018146911 24.5396253163 A2'' B2 (3) + 90 95 0.9267449610 25.2180124473 E' B1 (2) + 91 39 0.9267449610 25.2180124474 E' A1 (1) + 92 40 0.9399253610 25.5766693659 A1' A1 (1) + 93 41 0.9902734399 26.9467102429 A1' A1 (1) + 94 140 1.0148138596 27.6144890119 A2'' B2 (3) + 95 42 1.0148692547 27.6159963909 E' A1 (1) + 96 96 1.0148692547 27.6159963910 E' B1 (2) + 97 43 1.0633816892 28.9360868454 A1' A1 (1) + 98 44 1.2183249422 33.1523071087 E' A1 (1) + 99 97 1.2183249422 33.1523071087 E' B1 (2) + 100 141 1.2278444807 33.4113469188 E'' B2 (3) + 101 170 1.2278444807 33.4113469189 E'' A2 (4) + 102 142 1.2455399471 33.8928650397 A2'' B2 (3) + 103 143 1.2510058161 34.0415988964 E'' B2 (3) + 104 171 1.2510058161 34.0415988965 E'' A2 (4) + 105 45 1.2634452484 34.3800930584 E' A1 (1) + 106 98 1.2634452484 34.3800930585 E' B1 (2) + 107 99 1.2887774611 35.0694176117 A2' B1 (2) + 108 172 1.3160477678 35.8114803816 A1'' A2 (4) + 109 46 1.3255592286 36.0703003893 E' A1 (1) + 110 100 1.3255592286 36.0703003893 E' B1 (2) + 111 47 1.3342609644 36.3070866583 A1' A1 (1) + 112 144 1.3465073845 36.6403286893 E'' B2 (3) + 113 173 1.3465073845 36.6403286893 E'' A2 (4) + 114 174 1.3866033137 37.7313943929 E'' A2 (4) + 115 145 1.3866033137 37.7313943930 E'' B2 (3) + 116 101 1.4037606690 38.1982697668 E' B1 (2) + 117 48 1.4037606690 38.1982697669 E' A1 (1) + 118 102 1.4468606639 39.3710802511 A2' B1 (2) + 119 146 1.4492256971 39.4354360757 A2'' B2 (3) + 120 49 1.4867662090 40.4569653382 E' A1 (1) + 121 103 1.4867662090 40.4569653384 E' B1 (2) + 122 175 1.5035498132 40.9136704289 E'' A2 (4) + 123 147 1.5035498132 40.9136704291 E'' B2 (3) + 124 50 1.5793395665 42.9760144639 A1' A1 (1) + 125 104 1.5921129306 43.3235953696 E' B1 (2) + 126 51 1.5921129306 43.3235953720 E' A1 (1) + 127 148 1.6096698362 43.8013430608 A2'' B2 (3) + 128 149 1.6970318178 46.1785834369 E'' B2 (3) + 129 176 1.6970318178 46.1785834370 E'' A2 (4) + 130 105 1.7183404912 46.7584219178 E' B1 (2) + 131 52 1.7183404912 46.7584219188 E' A1 (1) + 132 53 1.7540459248 47.7300161600 A1' A1 (1) + 133 150 1.8124914672 49.3204002223 A2'' B2 (3) + 134 106 1.8402150790 50.0747980544 E' B1 (2) + 135 54 1.8402150791 50.0747980550 E' A1 (1) + 136 55 1.9626206521 53.4056230320 A1' A1 (1) + 137 56 2.1150537942 57.5535397049 A1' A1 (1) + 138 151 2.1313936892 57.9981708530 A2'' B2 (3) + 139 107 2.1497794563 58.4984730122 E' B1 (2) + 140 57 2.1497794564 58.4984730122 E' A1 (1) + 141 58 2.1668909918 58.9641015643 A1' A1 (1) + 142 177 2.2915223715 62.3554938200 E'' A2 (4) + 143 152 2.2915223715 62.3554938200 E'' B2 (3) + 144 59 2.4769576915 67.4014454077 A1' A1 (1) + 145 108 2.5099304966 68.2986810507 E' B1 (2) + 146 60 2.5099304967 68.2986810521 E' A1 (1) + 147 153 2.8305577322 77.0233916860 A2'' B2 (3) + 148 61 2.8905660656 78.6563014554 A1' A1 (1) + 149 154 2.9185218724 79.4170176322 E'' B2 (3) + 150 178 2.9185218724 79.4170176322 E'' A2 (4) + 151 62 2.9203317603 79.4662671854 E' A1 (1) + 152 109 2.9203317603 79.4662671854 E' B1 (2) + 153 179 2.9353452880 79.8748060441 A1'' A2 (4) + 154 63 2.9391756408 79.9790352425 E' A1 (1) + 155 110 2.9391756408 79.9790352427 E' B1 (2) + 156 180 2.9406818607 80.0200215697 E'' A2 (4) + 157 155 2.9406818607 80.0200215699 E'' B2 (3) + 158 64 2.9557805483 80.4308777462 A1' A1 (1) + 159 65 3.0718298798 83.5887405984 E' A1 (1) + 160 111 3.0718298798 83.5887405985 E' B1 (2) + 161 112 3.2295503317 87.8805322858 A2' B1 (2) + 162 156 3.2974715267 89.7287619624 E'' B2 (3) + 163 181 3.2974715267 89.7287619625 E'' A2 (4) + 164 66 3.4689099631 94.3938389868 E' A1 (1) + 165 113 3.4689099631 94.3938389869 E' B1 (2) + 166 182 3.4852685631 94.8389791223 E'' A2 (4) + 167 157 3.4852685631 94.8389791223 E'' B2 (3) + 168 158 3.4859693794 94.8580493048 A2'' B2 (3) + 169 114 3.5683370285 97.0993869821 E' B1 (2) + 170 67 3.5683370285 97.0993869823 E' A1 (1) + 171 68 3.5683520959 97.0997969886 A1' A1 (1) + 172 159 3.7796351045 102.8490999395 E'' B2 (3) + 173 183 3.7796351045 102.8490999395 E'' A2 (4) + 174 69 3.8384182823 104.4486715286 A1' A1 (1) + 175 160 3.8408255818 104.5141774793 A2'' B2 (3) + 176 70 3.8647402002 105.1649273287 E' A1 (1) + 177 115 3.8647402002 105.1649273289 E' B1 (2) + 178 116 3.9590101326 107.7301426040 A2' B1 (2) + 179 71 3.9871426187 108.4956664672 A1' A1 (1) + 180 72 4.2009717154 114.3142520002 E' A1 (1) + 181 117 4.2009717154 114.3142520003 E' B1 (2) + 182 161 4.4469491098 121.0076371874 A2'' B2 (3) + 183 73 4.5214142509 123.0339366910 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.12/ 0.67 seconds. +--executable xvscf finished with status 0 in 0.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283261 AO integrals were read. + 4657331 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959659 AO integrals were read. + 7506896 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13297581 AO integrals were read. + 14414344 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576524 AO integrals were read. + 9325484 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3748994 1 93 3.5683521 1 + 2 -31.9477615 1 94 3.8384183 1 + 3 -27.4234584 1 95 3.8647402 1 + 4 -20.6910471 1 96 3.9871426 1 + 5 -20.6644248 1 97 4.2009717 1 + 6 -20.6644243 1 98 4.5214143 1 + 7 -11.4147962 1 99 0.1099003 2 + 8 -11.3971294 1 100 0.1331526 2 + 9 -11.3971294 1 101 0.1384338 2 + 10 -4.1274631 1 102 0.1525293 2 + 11 -2.7041141 1 103 0.3746641 2 + 12 -1.5290418 1 104 0.5406994 2 + 13 -1.5040003 1 105 0.6763996 2 + 14 -1.5038233 1 106 0.7345736 2 + 15 -0.8637708 1 107 0.7715117 2 + 16 -0.8078123 1 108 0.8616469 2 + 17 -0.8072498 1 109 0.9267450 2 + 18 -0.7276676 1 110 1.0148693 2 + 19 -0.6647153 1 111 1.2183249 2 + 20 -0.6423266 1 112 1.2634452 2 + 21 -0.6219788 1 113 1.2887775 2 + 22 -0.6032706 1 114 1.3255592 2 + 23 -0.3429014 1 115 1.4037607 2 + 24 -27.4234584 2 116 1.4468607 2 + 25 -20.6644248 2 117 1.4867662 2 + 26 -11.3971294 2 118 1.5921129 2 + 27 -2.7041141 2 119 1.7183405 2 + 28 -1.5038233 2 120 1.8402151 2 + 29 -0.8072498 2 121 2.1497795 2 + 30 -0.6647153 2 122 2.5099305 2 + 31 -0.6423266 2 123 2.9203318 2 + 32 -0.6314120 2 124 2.9391756 2 + 33 -0.6219788 2 125 3.0718299 2 + 34 -0.3429014 2 126 3.2295503 2 + 35 -27.4336223 3 127 3.4689100 2 + 36 -20.6910481 3 128 3.5683370 2 + 37 -11.4147981 3 129 3.8647402 2 + 38 -2.7162216 3 130 3.9590101 2 + 39 -1.5289531 3 131 4.2009717 2 + 40 -0.8288126 3 132 0.0906473 3 + 41 -0.6678843 3 133 0.1046467 3 + 42 -0.6664550 3 134 0.1479622 3 + 43 -0.6253323 3 135 0.2116932 3 + 44 -0.6006164 3 136 0.4349691 3 + 45 -0.4817457 3 137 0.4768782 3 + 46 -0.6678843 4 138 0.6508390 3 + 47 -0.6253323 4 139 0.6996325 3 + 48 -0.4817457 4 140 0.7768312 3 + 49 0.0820666 1 141 0.8697415 3 + 50 0.1099003 1 142 0.9018147 3 + 51 0.1331526 1 143 1.0148139 3 + 52 0.1525293 1 144 1.2278445 3 + 53 0.2706627 1 145 1.2455399 3 + 54 0.3477848 1 146 1.2510058 3 + 55 0.3746641 1 147 1.3465074 3 + 56 0.4855151 1 148 1.3866033 3 + 57 0.5362603 1 149 1.4492257 3 + 58 0.5406994 1 150 1.5035498 3 + 59 0.6763996 1 151 1.6096698 3 + 60 0.6944300 1 152 1.6970318 3 + 61 0.7345736 1 153 1.8124915 3 + 62 0.8372561 1 154 2.1313937 3 + 63 0.8616469 1 155 2.2915224 3 + 64 0.9267450 1 156 2.8305577 3 + 65 0.9399254 1 157 2.9185219 3 + 66 0.9902734 1 158 2.9406819 3 + 67 1.0148693 1 159 3.2974715 3 + 68 1.0633817 1 160 3.4852686 3 + 69 1.2183249 1 161 3.4859694 3 + 70 1.2634452 1 162 3.7796351 3 + 71 1.3255592 1 163 3.8408256 3 + 72 1.3342610 1 164 4.4469491 3 + 73 1.4037607 1 165 0.0906473 4 + 74 1.4867662 1 166 0.2116932 4 + 75 1.5793396 1 167 0.4349691 4 + 76 1.5921129 1 168 0.6996325 4 + 77 1.7183405 1 169 0.8697415 4 + 78 1.7540459 1 170 1.2278445 4 + 79 1.8402151 1 171 1.2510058 4 + 80 1.9626207 1 172 1.3160478 4 + 81 2.1150538 1 173 1.3465074 4 + 82 2.1497795 1 174 1.3866033 4 + 83 2.1668910 1 175 1.5035498 4 + 84 2.4769577 1 176 1.6970318 4 + 85 2.5099305 1 177 2.2915224 4 + 86 2.8905661 1 178 2.9185219 4 + 87 2.9203318 1 179 2.9353453 4 + 88 2.9391756 1 180 2.9406819 4 + 89 2.9557805 1 181 3.2974715 4 + 90 3.0718299 1 182 3.4852686 4 + 91 3.4689100 1 183 3.7796351 4 + 92 3.5683370 1 +------------------------------------------------------------------------ + -261.37489936497587 -31.947761540577169 -27.423458359309421 -20.691047108111515 -20.664424820897551 -20.664424289124931 -11.414796189131062 -11.397129417283876 -11.397129383971416 -4.1274631086578877 -2.7041141159098645 -1.5290418470448399 -1.5040003416169301 -1.5038232973143928 -0.86377080040256826 -0.80781226210493573 -0.80724980181174966 -0.72766761146978076 -0.66471530971557935 -0.64232661839722194 -0.62197884624211730 -0.60327059099894331 -0.34290139420066412 -27.423458359309958 -20.664424820887135 -11.397129417274581 -2.7041141159095892 -1.5038232973050398 -0.80724980180338224 -0.66471530971354931 -0.64232661840413685 -0.63141198114136554 -0.62197884624128885 -0.34290139423905136 -27.433622297147590 -20.691048113113169 -11.414798096145393 -2.7162216269652690 -1.5289530659709201 -0.82881262394887067 -0.66788425293665199 -0.66645497025622003 -0.62533233683669454 -0.60061643040730861 -0.48174573789164299 -0.66788425293449538 -0.62533233682926637 -0.48174573789435488 8.2066579196361816E-002 0.10990031560989195 0.13315262847614870 0.15252926904603092 0.27066268255345033 0.34778483894428147 0.37466410016348828 0.48551509736057102 0.53626027055138115 0.54069936836150734 0.67639963128259795 0.69443000397374721 0.73457356966369836 0.83725611127170141 0.86164693085797950 0.92674496098624470 0.93992536101122948 0.99027343986140159 1.0148692547134748 1.0633816892024912 1.2183249422268827 1.2634452483749186 1.3255592286166245 1.3342609644133503 1.4037606690349251 1.4867662089624789 1.5793395665396446 1.5921129306486133 1.7183404912377538 1.7540459247666320 1.8402150790686274 1.9626206520602960 2.1150537941750018 2.1497794563524160 2.1668909918162580 2.4769576914529776 2.5099304966642357 2.8905660656477710 2.9203317603256620 2.9391756408274703 2.9557805483068118 3.0718298797838628 3.4689099631296805 3.5683370284750184 3.5683520959305666 3.8384182822773849 3.8647402001870144 3.9871426186729271 4.2009717153978814 4.5214142508845194 0.10990031560130238 0.13315262847652015 0.13843381732175530 0.15252926902774966 0.37466410014395446 0.54069936834838095 0.67639963125228830 0.73457356966244192 0.77151171650072625 0.86164693084353117 0.92674496098284898 1.0148692547188234 1.2183249422270981 1.2634452483774010 1.2887774611153073 1.3255592286181745 1.4037606690295665 1.4468606638742250 1.4867662089680789 1.5921129305609323 1.7183404912003244 1.8402150790458913 2.1497794563494774 2.5099304966147753 2.9203317603256784 2.9391756408361767 3.0718298797902781 3.2295503317122867 3.4689099631322544 3.5683370284704798 3.8647402001947242 3.9590101326484786 4.2009717153984250 9.0647291104623176E-002 0.10464668139880436 0.14796216675941329 0.21169318150609118 0.43496912069440463 0.47687823350309666 0.65083900585496368 0.69963253956390814 0.77683120439548603 0.86974152516175918 0.90181469113913670 1.0148138595534066 1.2278444806597886 1.2455399470671782 1.2510058160573514 1.3465073844533069 1.3866033137056830 1.4492256970534354 1.5035498132418672 1.6096698362200652 1.6970318178283768 1.8124914671681920 2.1313936891948848 2.2915223714794810 2.8305577321733542 2.9185218724397544 2.9406818607373397 3.2974715266540429 3.4852685630946727 3.4859693794464963 3.7796351044571024 3.8408255818152424 4.4469491098144314 9.0647291107237210E-002 0.21169318151158739 0.43496912068702548 0.69963253956912397 0.86974152516124170 1.2278444806633038 1.2510058160610544 1.3160477677752973 1.3465073844536646 1.3866033137044049 1.5035498132349774 1.6970318178323798 2.2915223714784645 2.9185218724398232 2.9353452880359119 2.9406818607286858 3.2974715266571684 3.4852685630941318 3.7796351044584693 + @CHECKOUT-I, Total execution time (CPU/WALL): 83.10/ 11.79 seconds. +--executable xvtran finished with status 0 in 11.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10614220 + PPPH 15039845 + PPHH 5342341 + PHPH 2756995 + PHHH 1965852 + HHHH 184802 + + TOTAL 35904055 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.18/ 2.96 seconds. +--executable xintprc finished with status 0 in 3.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.87/ 1.87 seconds. +--executable xfillfc finished with status 0 in 1.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00134 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98371 1.98352 1.98352 1.98352 1.98342 + 1.96560 1.96524 1.96524 1.96518 1.96473 1.95741 1.94188 1.94188 + 1.94149 1.94101 1.94101 1.94017 1.94017 1.93907 1.93440 1.93440 + 1.93426 1.93426 1.93116 1.91754 1.90180 1.90180 1.87958 1.87958 + 0.11980 0.11980 0.10693 0.10693 0.07867 0.07786 0.07474 0.07389 + 0.07389 0.06366 0.06366 0.02751 0.02607 0.02607 0.02571 0.02387 + 0.02255 0.02255 0.01984 0.01696 0.01696 0.01498 0.01216 0.01216 + 0.01173 0.01169 0.01145 0.01029 0.01029 0.00929 0.00876 0.00876 + 0.00830 0.00827 0.00819 0.00819 0.00801 0.00801 0.00791 0.00791 + 0.00760 0.00760 0.00717 0.00717 0.00717 0.00700 0.00700 0.00630 + 0.00557 0.00557 0.00550 0.00550 0.00540 0.00540 0.00493 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00423 + 0.00423 0.00380 0.00380 0.00380 0.00380 0.00335 0.00335 0.00321 + 0.00321 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00235 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00209 0.00206 0.00206 + 0.00195 0.00195 0.00194 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00142 0.00125 0.00125 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00098 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00045 0.00043 0.00043 0.00037 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00007 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 329.86/ 15.95 seconds. +--executable xdens finished with status 0 in 16.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.87/ 4.62 seconds. +--executable xanti finished with status 0 in 4.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 69.87/ 3.34 seconds. +--executable xbcktrn finished with status 0 in 3.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000000 + C #2 y -2.9206810899 + C #2 z -0.0000000000 + C #3 x -2.4868006023 + C #3 z -1.4357549971 + C #4 z 1.4357549971 + O #5 y 3.4536095595 + O #5 z -0.0000000000 + O #6 x 2.9567889186 + O #6 z 1.7071028781 + O #7 z -1.7071028781 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -1.4603405450 -0.0000000000 + C #2 2 0.0000000000 1.4603405450 -0.0000000000 + C #3 1 -1.2434003011 0.0000000000 -0.7178774986 + C #3 2 1.2434003011 0.0000000000 -0.7178774986 + C #4 0.0000000000 0.0000000000 1.4357549971 + O #5 1 0.0000000000 1.7268047797 -0.0000000000 + O #5 2 0.0000000000 -1.7268047797 -0.0000000000 + O #6 1 1.4783944593 0.0000000000 0.8535514390 + O #6 2 -1.4783944593 0.0000000000 0.8535514390 + O #7 0.0000000000 0.0000000000 -1.7071028781 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000005 + C #2 y -5.4894697904 + C #2 z 0.0000000001 + C #3 x -7.9737826487 + C #3 z -4.6036655586 + C #4 z 4.6036655591 + O #5 y -121.5077933924 + O #5 z 0.0000000000 + O #6 x -103.9884031958 + O #6 z -60.0377325776 + O #7 z 60.0377325776 + + + FE#1 0.0000000000 0.0000000000 -0.0000000005 + C #2 1 0.0000000000 -2.7447348952 0.0000000001 + C #2 2 0.0000000000 2.7447348952 0.0000000001 + C #3 1 -3.9868913244 0.0000000000 -2.3018327793 + C #3 2 3.9868913244 0.0000000000 -2.3018327793 + C #4 0.0000000000 0.0000000000 4.6036655591 + O #5 1 0.0000000000 -60.7538966962 0.0000000000 + O #5 2 0.0000000000 60.7538966962 0.0000000000 + O #6 1 -51.9942015979 0.0000000000 -30.0188662888 + O #6 2 51.9942015979 0.0000000000 -30.0188662888 + O #7 0.0000000000 0.0000000000 60.0377325776 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000000 + C #2 y -1.5668469877 + C #2 z -0.0000000000 + C #3 x -1.2376705765 + C #3 z -0.7145694405 + C #4 z 0.7145694405 + O #5 y 1.5997444807 + O #5 z 0.0000000000 + O #6 x 1.3552498295 + O #6 z 0.7824538539 + O #7 z -0.7824538539 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.7834234939 -0.0000000000 + C #2 2 0.0000000000 0.7834234939 -0.0000000000 + C #3 1 -0.6188352883 0.0000000000 -0.3572847203 + C #3 2 0.6188352883 0.0000000000 -0.3572847203 + C #4 0.0000000000 0.0000000000 0.7145694405 + O #5 1 0.0000000000 0.7998722404 0.0000000000 + O #5 2 0.0000000000 -0.7998722404 0.0000000000 + O #6 1 0.6776249148 0.0000000000 0.3912269270 + O #6 2 -0.6776249148 0.0000000000 0.3912269270 + O #7 0.0000000000 0.0000000000 -0.7824538539 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 1.93 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000005 + C #2 y -8.0679701228 + C #2 z -0.0000000001 + C #3 x -4.2351597718 + C #3 z -2.4451706344 + C #4 z 2.4451706339 + O #5 y 71.3165004651 + O #5 z -0.0000000000 + O #6 x 60.8685209569 + O #6 z 35.1424569596 + O #7 z -35.1424569595 + + + FE#1 0.0000000000 0.0000000000 0.0000000005 + C #2 1 0.0000000000 -4.0339850614 -0.0000000001 + C #2 2 0.0000000000 4.0339850614 -0.0000000001 + C #3 1 -2.1175798859 0.0000000000 -1.2225853172 + C #3 2 2.1175798859 0.0000000000 -1.2225853172 + C #4 0.0000000000 0.0000000000 2.4451706339 + O #5 1 0.0000000000 35.6582502325 -0.0000000000 + O #5 2 0.0000000000 -35.6582502325 -0.0000000000 + O #6 1 30.4342604785 0.0000000000 17.5712284798 + O #6 2 -30.4342604785 0.0000000000 17.5712284798 + O #7 0.0000000000 0.0000000000 -35.1424569595 + + + Evaluation of 2e integral derivatives required 90.96 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0056413602 + C #2 z 0.0000000000 + C #3 x 0.0011103469 + C #3 z 0.0006410591 + C #4 z -0.0006410591 + O #5 y -0.0031926467 + O #5 z -0.0000000000 + O #6 x 0.0000817438 + O #6 z 0.0000471948 + O #7 z -0.0000471948 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0028206801 0.0000000000 + C #2 2 0.0000000000 0.0028206801 0.0000000000 + C #3 1 0.0005551734 0.0000000000 0.0003205295 + C #3 2 -0.0005551734 0.0000000000 0.0003205295 + C #4 0.0000000000 0.0000000000 -0.0006410591 + O #5 1 0.0000000000 -0.0015963234 -0.0000000000 + O #5 2 0.0000000000 0.0015963234 -0.0000000000 + O #6 1 0.0000408719 0.0000000000 0.0000235974 + O #6 2 -0.0000408719 0.0000000000 0.0000235974 + O #7 0.0000000000 0.0000000000 -0.0000471948 + + + Molecular gradient norm 0.664E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 92.87/ 53.40 seconds. +--executable xvdint finished with status 0 in 53.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000693 + 0.000000000000000 -0.002820680123293 0.000000000000116 + 0.000000000000000 0.002820680123293 0.000000000000116 + 0.000555173427364 0.000000000000000 0.000320529527695 + -0.000555173427364 0.000000000000000 0.000320529527695 + 0.000000000000000 0.000000000000000 -0.000641059053078 + 0.000000000000000 -0.001596323368515 -0.000000000000050 + 0.000000000000000 0.001596323368515 -0.000000000000050 + 0.000040871880561 0.000000000000000 0.000023597391234 + -0.000040871880561 0.000000000000000 0.000023597391234 + 0.000000000000000 0.000000000000000 -0.000047194783893 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.479918908212031 0.002820680123293 + [rFeCE] 3.456777694332689 -0.000641059054660 + [a90 ] 1.570796326794897 -0.000000000000021 + [rFeCE] 3.456777694332688 -0.000641059054660 + [a120 ] 2.094395102393195 -0.000000000000203 + [dn90 ] -1.570796326794897 0.000000000000044 + [rFeCE] 3.456777694332688 -0.000641059054660 + [a120 ] 2.094395102393195 -0.000000000000203 + [d90 ] 1.570796326794897 0.000000000000196 + [rFeCA] 3.479918908212031 0.002820680123293 + [a90 ] 1.570796326794897 -0.000000000000021 + [dn90 ] -1.570796326794897 0.000000000000044 + [rFeOA] 5.661664729745131 0.001596323368515 + [a90 ] 1.570796326794897 -0.000000000000021 + [d90 ] 1.570796326794897 0.000000000000196 + [rFeOA] 5.661664729745131 0.001596323368515 + [a90 ] 1.570796326794897 -0.000000000000021 + [dn90 ] -1.570796326794897 0.000000000000044 + [rFeOE] 5.643602084937861 -0.000047194782953 + [a90 ] 1.570796326794897 -0.000000000000021 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.643602084937862 -0.000047194782953 + [a90 ] 1.570796326794897 -0.000000000000021 + [d0 ] -0.000000000000000 0.000000000000000 + [rFeOE] 5.643602084937862 -0.000047194782953 + [a90 ] 1.570796326794897 -0.000000000000021 + [d0 ] 0.000000000000000 0.000000000000000 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 2.051172 0.512470 -1.373811 -0.389685 + rFeCE 0.512470 1.251271 -0.136728 -0.300195 + rFeOA -1.373811 -0.136728 1.251161 0.315241 + rFeOE -0.389685 -0.300195 0.315241 1.289387 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.605471 0.121882 0.227266 0.752927 + rFeCE -0.208429 0.678368 -0.656410 0.255930 + rFeOA 0.765655 0.144946 -0.306463 -0.546666 + rFeOE -0.061113 0.709896 0.650812 -0.262216 + The eigenvalues of the Hessian matrix: + 0.17683 0.99999 1.30764 3.35854 + Gradients along Hessian eigenvectors: + 0.00438 0.00000 0.00089 0.00151 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01737. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0028206801 -0.0057964991 1.8414937730 1.8356972739 + rFeCE -0.0006410591 0.0016784370 1.8292479700 1.8309264070 + rFeOA 0.0015963234 -0.0069271312 2.9960239360 2.9890968048 + rFeOE -0.0000471948 0.0003625911 2.9864655961 2.9868281872 +-------------------------------------------------------------------------- + Minimum force: 0.000047195 / RMS force: 0.001652095 + Updating structure... + Rotational constants (in cm-1): + 0.0262958925 0.0262958925 0.0307194408 + Rotational constants (in MHz): + 788.3311354510 788.3311354510 920.9457953686 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.46896511 -0.00000000 + C 6 -2.99640415 0.00000000 -1.72997474 + C 6 -0.00000000 -0.00000000 3.45994948 + C 6 2.99640415 -0.00000000 -1.72997474 + C 6 -0.00000000 3.46896511 0.00000000 + O 8 0.00000000 -5.64857435 -0.00000000 + O 8 -0.00000000 5.64857435 0.00000000 + O 8 -4.88809617 0.00000000 -2.82214364 + O 8 -0.00000000 -0.00000000 5.64428728 + O 8 4.88809617 -0.00000000 -2.82214364 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.83570 0.00000 + C [ 3] 1.83093 2.59270 0.00000 + C [ 4] 1.83093 2.59270 3.17126 0.00000 + C [ 5] 1.83093 2.59270 3.17126 3.17126 0.00000 + C [ 6] 1.83570 3.67139 2.59270 2.59270 2.59270 + O [ 7] 2.98910 1.15340 3.50528 3.50528 3.50528 + O [ 8] 2.98910 4.82479 3.50528 3.50528 3.50528 + O [ 9] 2.98683 3.50584 1.15590 4.21214 4.21214 + O [10] 2.98683 3.50584 4.21214 1.15590 4.21214 + O [11] 2.98683 3.50584 4.21214 4.21214 1.15590 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.82479 0.00000 + O [ 8] 1.15340 5.97819 0.00000 + O [ 9] 3.50584 4.22562 4.22562 0.00000 + O [10] 3.50584 4.22562 4.22562 5.17334 0.00000 + O [11] 3.50584 4.22562 4.22562 5.17334 5.17334 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0262958925 0.0307194408 0.0262958925 + Rotational constants (in MHz): + 788.3311354510 920.9457953686 788.3311354510 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.59/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.468965112434621 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 793.7224350532 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.08/ 0.13 SECONDS. + @TWOEL-I, 4283385 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298066 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6959886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8576821 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33118158. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 55.96/ 17.79 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 57.12/ 17.94 seconds. +--executable xvmol finished with status 0 in 17.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.35/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.998199431722696 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.989385979869894 0.4833092344D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.989369293644359 0.7556720338D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.989392316864723 0.1034635827D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.989392919591864 0.1392532183D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.989393258194468 0.1776981091D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.989393452973218 0.8747300515D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.989393540254696 0.6972113249D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.989393560382723 0.2911092363D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.989393566895615 0.1408222604D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.989393567026127 0.4036223198D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.989393567214847 0.2204837498D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.989393567228035 0.1177188654D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.989393567227125 0.2451476651D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.989393567242587 0.1349695643D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1825.989393567239404 0.4291079208D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1825.989393567252137 0.2514357824D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1825.989393567243496 0.1703601855D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1825.989393567234856 0.1065705311D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000284 + E(SCF)= -1825.989393567247589 0.3979398933D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 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1.2638104690 34.3900312161 E' A1 (1) + 107 99 1.2884207376 35.0597106716 A2' B1 (2) + 108 172 1.3159330483 35.8083587065 A1'' A2 (4) + 109 100 1.3253303945 36.0640734955 E' B1 (2) + 110 46 1.3253303945 36.0640734955 E' A1 (1) + 111 47 1.3357612437 36.3479113338 A1' A1 (1) + 112 144 1.3470253183 36.6544223866 E'' B2 (3) + 113 173 1.3470253183 36.6544223867 E'' A2 (4) + 114 145 1.3871811533 37.7471182074 E'' B2 (3) + 115 174 1.3871811533 37.7471182074 E'' A2 (4) + 116 48 1.4048075974 38.2267581350 E' A1 (1) + 117 101 1.4048075974 38.2267581355 E' B1 (2) + 118 102 1.4475858477 39.3908135062 A2' B1 (2) + 119 146 1.4509258401 39.4816993205 A2'' B2 (3) + 120 49 1.4868896733 40.4603249741 E' A1 (1) + 121 103 1.4868896733 40.4603249742 E' B1 (2) + 122 175 1.5029408977 40.8971009939 E'' A2 (4) + 123 147 1.5029408977 40.8971009939 E'' B2 (3) + 124 50 1.5799765713 42.9933482433 A1' A1 (1) + 125 51 1.5913618226 43.3031566832 E' A1 (1) + 126 104 1.5913618228 43.3031566881 E' B1 (2) + 127 148 1.6126373143 43.8820922442 A2'' B2 (3) + 128 149 1.6998641214 46.2556543345 E'' B2 (3) + 129 176 1.6998641214 46.2556543345 E'' A2 (4) + 130 52 1.7204258002 46.8151660595 E' A1 (1) + 131 105 1.7204258003 46.8151660629 E' B1 (2) + 132 53 1.7565607700 47.7984485781 A1' A1 (1) + 133 150 1.8160010746 49.4159014953 A2'' B2 (3) + 134 54 1.8407980198 50.0906606798 E' A1 (1) + 135 106 1.8407980199 50.0906606813 E' B1 (2) + 136 55 1.9616902951 53.3803067313 A1' A1 (1) + 137 56 2.1144275076 57.5364975813 A1' A1 (1) + 138 151 2.1316063828 58.0039585409 A2'' B2 (3) + 139 57 2.1490782376 58.4793918795 E' A1 (1) + 140 107 2.1490782376 58.4793918800 E' B1 (2) + 141 58 2.1721882562 59.1082474565 A1' A1 (1) + 142 177 2.2959390499 62.4756777489 E'' A2 (4) + 143 152 2.2959390499 62.4756777489 E'' B2 (3) + 144 59 2.4815334171 67.5259572315 A1' A1 (1) + 145 60 2.5098734855 68.2971296989 E' A1 (1) + 146 108 2.5098734856 68.2971297023 E' B1 (2) + 147 153 2.8372337479 77.2050553092 A2'' B2 (3) + 148 61 2.8919799034 78.6947739373 A1' A1 (1) + 149 154 2.9192896705 79.4379104809 E'' B2 (3) + 150 178 2.9192896705 79.4379104809 E'' A2 (4) + 151 62 2.9212537450 79.4913556646 E' A1 (1) + 152 109 2.9212537450 79.4913556646 E' B1 (2) + 153 179 2.9352574043 79.8724146059 A1'' A2 (4) + 154 63 2.9392431959 79.9808735103 E' A1 (1) + 155 110 2.9392431959 79.9808735103 E' B1 (2) + 156 180 2.9406264628 80.0185141149 E'' A2 (4) + 157 155 2.9406264628 80.0185141150 E'' B2 (3) + 158 64 2.9559227298 80.4347467013 A1' A1 (1) + 159 65 3.0733928420 83.6312709619 E' A1 (1) + 160 111 3.0733928420 83.6312709621 E' B1 (2) + 161 112 3.2303097020 87.9011958015 A2' B1 (2) + 162 156 3.2984900231 89.7564766608 E'' B2 (3) + 163 181 3.2984900231 89.7564766608 E'' A2 (4) + 164 66 3.4711062048 94.4536017620 E' A1 (1) + 165 113 3.4711062048 94.4536017620 E' B1 (2) + 166 157 3.4874009810 94.8970051639 A2'' B2 (3) + 167 158 3.4888833633 94.9373428377 E'' B2 (3) + 168 182 3.4888833633 94.9373428377 E'' A2 (4) + 169 67 3.5695905885 97.1334980842 E' A1 (1) + 170 114 3.5695905885 97.1334980843 E' B1 (2) + 171 68 3.5748055587 97.2754046383 A1' A1 (1) + 172 183 3.7797875968 102.8532494663 E'' A2 (4) + 173 159 3.7797875968 102.8532494663 E'' B2 (3) + 174 69 3.8399841134 104.4912799590 A1' A1 (1) + 175 160 3.8438484015 104.5964325841 A2'' B2 (3) + 176 70 3.8684841397 105.2668051014 E' A1 (1) + 177 115 3.8684841397 105.2668051015 E' B1 (2) + 178 116 3.9577298391 107.6953040462 A2' B1 (2) + 179 71 3.9917835163 108.6219517118 A1' A1 (1) + 180 72 4.2020182680 114.3427301434 E' A1 (1) + 181 117 4.2020182680 114.3427301439 E' B1 (2) + 182 161 4.4585710169 121.3238853583 A2'' B2 (3) + 183 73 4.5207162855 123.0149440864 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 61.42/ 3.81 seconds. +--executable xvscf finished with status 0 in 3.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283385 AO integrals were read. + 2613377 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959886 AO integrals were read. + 4784230 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298066 AO integrals were read. + 9139381 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576821 AO integrals were read. + 6546824 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5291528 1 83 0.1526233 2 + 2 -1.5051386 1 84 0.3745960 2 + 3 -1.5049657 1 85 0.5408388 2 + 4 -0.8636619 1 86 0.6770401 2 + 5 -0.8076326 1 87 0.7352610 2 + 6 -0.8074542 1 88 0.7710431 2 + 7 -0.7279973 1 89 0.8614303 2 + 8 -0.6648748 1 90 0.9272139 2 + 9 -0.6428281 1 91 1.0147309 2 + 10 -0.6218372 1 92 1.2183640 2 + 11 -0.6032803 1 93 1.2638105 2 + 12 -0.3427567 1 94 1.2884207 2 + 13 -1.5049657 2 95 1.3253304 2 + 14 -0.8074542 2 96 1.4048076 2 + 15 -0.6648748 2 97 1.4475858 2 + 16 -0.6428281 2 98 1.4868897 2 + 17 -0.6321070 2 99 1.5913618 2 + 18 -0.6218372 2 100 1.7204258 2 + 19 -0.3427567 2 101 1.8407980 2 + 20 -1.5290594 3 102 2.1490782 2 + 21 -0.8282430 3 103 2.5098735 2 + 22 -0.6681519 3 104 2.9212537 2 + 23 -0.6663872 3 105 2.9392432 2 + 24 -0.6258239 3 106 3.0733928 2 + 25 -0.6008631 3 107 3.2303097 2 + 26 -0.4809104 3 108 3.4711062 2 + 27 -0.6681519 4 109 3.5695906 2 + 28 -0.6258239 4 110 3.8684841 2 + 29 -0.4809104 4 111 3.9577298 2 + 30 0.0821157 1 112 4.2020183 2 + 31 0.1101165 1 113 0.0917439 3 + 32 0.1339382 1 114 0.1047448 3 + 33 0.1526233 1 115 0.1486439 3 + 34 0.2713386 1 116 0.2126504 3 + 35 0.3478374 1 117 0.4349214 3 + 36 0.3745960 1 118 0.4770785 3 + 37 0.4860471 1 119 0.6519755 3 + 38 0.5363520 1 120 0.7000229 3 + 39 0.5408388 1 121 0.7777044 3 + 40 0.6770401 1 122 0.8706508 3 + 41 0.6958021 1 123 0.9023363 3 + 42 0.7352610 1 124 1.0159935 3 + 43 0.8384749 1 125 1.2283885 3 + 44 0.8614303 1 126 1.2465564 3 + 45 0.9272139 1 127 1.2510883 3 + 46 0.9423454 1 128 1.3470253 3 + 47 0.9908733 1 129 1.3871812 3 + 48 1.0147309 1 130 1.4509258 3 + 49 1.0637693 1 131 1.5029409 3 + 50 1.2183640 1 132 1.6126373 3 + 51 1.2638105 1 133 1.6998641 3 + 52 1.3253304 1 134 1.8160011 3 + 53 1.3357612 1 135 2.1316064 3 + 54 1.4048076 1 136 2.2959390 3 + 55 1.4868897 1 137 2.8372337 3 + 56 1.5799766 1 138 2.9192897 3 + 57 1.5913618 1 139 2.9406265 3 + 58 1.7204258 1 140 3.2984900 3 + 59 1.7565608 1 141 3.4874010 3 + 60 1.8407980 1 142 3.4888834 3 + 61 1.9616903 1 143 3.7797876 3 + 62 2.1144275 1 144 3.8438484 3 + 63 2.1490782 1 145 4.4585710 3 + 64 2.1721883 1 146 0.0917439 4 + 65 2.4815334 1 147 0.2126504 4 + 66 2.5098735 1 148 0.4349214 4 + 67 2.8919799 1 149 0.7000229 4 + 68 2.9212537 1 150 0.8706508 4 + 69 2.9392432 1 151 1.2283885 4 + 70 2.9559227 1 152 1.2510883 4 + 71 3.0733928 1 153 1.3159330 4 + 72 3.4711062 1 154 1.3470253 4 + 73 3.5695906 1 155 1.3871812 4 + 74 3.5748056 1 156 1.5029409 4 + 75 3.8399841 1 157 1.6998641 4 + 76 3.8684841 1 158 2.2959390 4 + 77 3.9917835 1 159 2.9192897 4 + 78 4.2020183 1 160 2.9352574 4 + 79 4.5207163 1 161 2.9406265 4 + 80 0.1101165 2 162 3.2984900 4 + 81 0.1339382 2 163 3.4888834 4 + 82 0.1389586 2 164 3.7797876 4 +------------------------------------------------------------------------ + -1.5291528420663678 -1.5051385705864655 -1.5049656681846242 -0.86366185233070436 -0.80763264304551008 -0.80745423309701281 -0.72799726038334400 -0.66487483144228554 -0.64282811631894898 -0.62183722788806584 -0.60328030711670499 -0.34275665435962727 -1.5049656681832135 -0.80745423309556874 -0.66487483144195869 -0.64282811632010772 -0.63210699745288823 -0.62183722788803231 -0.34275665436705283 -1.5290593978322198 -0.82824300800085404 -0.66815190687126869 -0.66638718024221177 -0.62582387134773332 -0.60086311553662686 -0.48091042179148341 -0.66815190687075499 -0.62582387134632200 -0.48091042179168403 8.2115651545108692E-002 0.11011648013463313 0.13393819532657136 0.15262328110745343 0.27133864478615038 0.34783741168820353 0.37459597548786061 0.48604711268323980 0.53635203020737554 0.54083880440115384 0.67704013134849994 0.69580205975036558 0.73526102348792099 0.83847488554564242 0.86143026917792320 0.92721389213628358 0.94234537488386527 0.99087334880293765 1.0147308971846389 1.0637692826444776 1.2183639707056400 1.2638104689693035 1.3253303944680133 1.3357612437225610 1.4048075973592176 1.4868896733174712 1.5799765712503722 1.5913618226107031 1.7204258001648289 1.7565607700100849 1.8407980198375897 1.9616902950720956 2.1144275076185415 2.1490782375845190 2.1721882562035479 2.4815334170590790 2.5098734854802984 2.8919799034292577 2.9212537450251728 2.9392431959304863 2.9559227297974475 3.0733928419797887 3.4711062048379198 3.5695905884808963 3.5748055587032743 3.8399841133753863 3.8684841396709331 3.9917835162996669 4.2020182679636759 4.5207162854627789 0.11011648013454023 0.13393819532704526 0.13895860509981706 0.15262328110426057 0.37459597552099244 0.54083880440767895 0.67704013141799813 0.73526102348837952 0.77104309336036858 0.86143026918596488 0.92721389215071237 1.0147308971881477 1.2183639707077472 1.2638104689692502 1.2884207376104042 1.3253303944679411 1.4048075973772831 1.4475858477011887 1.4868896733184429 1.5913618227902506 1.7204258002890236 1.8407980198937040 2.1490782376022119 2.5098734856066929 2.9212537450252305 2.9392431959320158 3.0733928419865260 3.2303097019876756 3.4711062048391819 3.5695905884835422 3.8684841396742855 3.9577298391290583 4.2020182679837363 9.1743918327277615E-002 0.10474479693767393 0.14864386586325362 0.21265044700259420 0.43492135452221731 0.47707846823090488 0.65197550733313825 0.70002285669417508 0.77770441735070184 0.87065078387379835 0.90233632138002362 1.0159934967283635 1.2283885297184622 1.2465563607212597 1.2510883108451936 1.3470253183321044 1.3871811532894456 1.4509258401194789 1.5029408976662793 1.6126373142862180 1.6998641213681389 1.8160010745833264 2.1316063828243954 2.2959390498650349 2.8372337478891376 2.9192896705460489 2.9406264627832783 3.2984900231420431 3.4874009810128466 3.4888833633381089 3.7797875967705798 3.8438484014774161 4.4585710169465438 9.1743918327834059E-002 0.21265044700332927 0.43492135452150832 0.70002285669630182 0.87065078387554906 1.2283885297193293 1.2510883108459925 1.3159330483183944 1.3470253183328198 1.3871811532895368 1.5029408976658711 1.6998641213692234 2.2959390498642134 2.9192896705462030 2.9352574042944157 2.9406264627818701 3.2984900231423238 3.4888833633381502 3.7797875967704573 + @CHECKOUT-I, Total execution time (CPU/WALL): 66.20/ 9.71 seconds. +--executable xvtran finished with status 0 in 9.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613949 + PPPH 9060911 + PPHH 1937230 + PHPH 1013638 + PHHH 433430 + HHHH 24654 + + TOTAL 23083812 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.989393567248 a.u. + E2(AA) = -0.336244762081 a.u. + E2(AB) = -1.483931713127 a.u. + E2(TOT) = -2.156421237288 a.u. + Total MP2 energy = -1828.145814804536 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07544 [ 19 19 83 83]-0.07544 [ 26 26 113 113]-0.07029 +[ 29 29 146 146]-0.07029 [ 29 26 146 113]-0.06036 [ 26 29 113 146]-0.06036 +[ 29 12 146 33]-0.05889 [ 12 29 33 146]-0.05889 [ 26 19 113 83]-0.05889 +[ 19 26 83 113]-0.05889 [ 26 12 113 33]-0.05441 [ 12 26 33 113]-0.05441 +[ 29 19 146 83]-0.05441 [ 19 29 83 146]-0.05441 [ 19 12 83 33]-0.05246 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7583008827. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.99/ 2.19 seconds. +--executable xintprc finished with status 0 in 2.23 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.156421237288 a.u. + The total correlation energy is -1.700176646837 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13391909E+00. + Largest element of DIIS residual : -0.13391909E+00. + The total correlation energy is -2.127112334690 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13774305E+00. + Largest element of DIIS residual : -0.42504230E-01. + The total correlation energy is -1.939114284650 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52866899E-01. + Largest element of DIIS residual : -0.21704249E-01. + The total correlation energy is -1.944090997153 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18216822E-01. + Largest element of DIIS residual : -0.10845748E-01. + The total correlation energy is -1.970100580526 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55582649E-02. + Largest element of DIIS residual : -0.52836757E-02. + The total correlation energy is -1.970883972150 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.44332292E-02. + Largest element of DIIS residual : -0.29561732E-02. + The total correlation energy is -1.970448373124 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18335397E-02. + Largest element of DIIS residual : -0.95354592E-03. + The total correlation energy is -1.971761370390 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.67687043E-03. + Largest element of DIIS residual : 0.25815776E-03. + The total correlation energy is -1.971392179601 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18870385E-03. + Largest element of DIIS residual : 0.17448705E-03. + The total correlation energy is -1.971307855628 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13347250E-03. + Largest element of DIIS residual : -0.78163439E-04. + The total correlation energy is -1.971384398709 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.65947563E-04. + Largest element of DIIS residual : 0.47434267E-04. + The total correlation energy is -1.971352251059 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31623600E-04. + Largest element of DIIS residual : 0.21153295E-04. + The total correlation energy is -1.971370680814 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16909952E-04. + Largest element of DIIS residual : -0.12010670E-04. + The total correlation energy is -1.971374386025 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.98122453E-05. + Largest element of DIIS residual : 0.59054432E-05. + The total correlation energy is -1.971371673781 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.58207112E-05. + Largest element of DIIS residual : -0.25442250E-05. + The total correlation energy is -1.971373157310 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.17392737E-05. + Largest element of DIIS residual : -0.17922246E-05. + The total correlation energy is -1.971374242690 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15863197E-05. + Largest element of DIIS residual : -0.11436652E-05. + The total correlation energy is -1.971373694985 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.86674379E-06. + Largest element of DIIS residual : -0.86486519E-06. + The total correlation energy is -1.971374279656 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.50927833E-06. + Largest element of DIIS residual : -0.42518764E-06. + The total correlation energy is -1.971374220804 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33344222E-06. + Largest element of DIIS residual : -0.28641671E-06. + The total correlation energy is -1.971374299118 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17122120E-06. + Largest element of DIIS residual : -0.11714969E-06. + The total correlation energy is -1.971374356527 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.69569335E-07. + Largest element of DIIS residual : -0.70550843E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.971374362651 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13395 [ 29 146 ]-0.13196 [ 26 113 ]-0.13196 +[ 11 35 ] 0.07912 [ 27 146 ]-0.06991 [ 22 113 ]-0.06991 +[ 17 82 ] 0.05089 [ 11 38 ] 0.04703 [ 16 83 ]-0.03813 +[ 9 33 ]-0.03813 [ 8 32 ]-0.03788 [ 15 81 ]-0.03788 +[ 24 116 ] 0.03679 [ 28 147 ] 0.03679 [ 23 115 ]-0.03214 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3182178002. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06084 [ 29 29 146 146]-0.06084 [ 12 12 33 33]-0.05410 +[ 19 19 83 83]-0.05410 [ 29 26 146 113]-0.04164 [ 26 29 113 146]-0.04164 +[ 29 11 146 34] 0.04018 [ 11 29 34 146] 0.04018 [ 26 11 113 34] 0.04018 +[ 11 26 34 113] 0.04018 [ 29 12 146 33]-0.03547 [ 12 29 33 146]-0.03547 +[ 26 19 113 83]-0.03547 [ 19 26 83 113]-0.03547 [ 19 19 83 80]-0.03311 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7374126986. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.156421237288 -1828.145814804536 DIIS + 1 -1.700176646837 -1827.689570214085 DIIS + 2 -2.127112334690 -1828.116505901938 DIIS + 3 -1.939114284650 -1827.928507851898 DIIS + 4 -1.944090997153 -1827.933484564401 DIIS + 5 -1.970100580526 -1827.959494147774 DIIS + 6 -1.970883972150 -1827.960277539398 DIIS + 7 -1.970448373124 -1827.959841940371 DIIS + 8 -1.971761370390 -1827.961154937637 DIIS + 9 -1.971392179601 -1827.960785746848 DIIS + 10 -1.971307855628 -1827.960701422875 DIIS + 11 -1.971384398709 -1827.960777965956 DIIS + 12 -1.971352251059 -1827.960745818307 DIIS + 13 -1.971370680814 -1827.960764248061 DIIS + 14 -1.971374386025 -1827.960767953273 DIIS + 15 -1.971371673781 -1827.960765241028 DIIS + 16 -1.971373157310 -1827.960766724558 DIIS + 17 -1.971374242690 -1827.960767809937 DIIS + 18 -1.971373694985 -1827.960767262233 DIIS + 19 -1.971374279656 -1827.960767846904 DIIS + 20 -1.971374220804 -1827.960767788052 DIIS + 21 -1.971374299118 -1827.960767866365 DIIS + 22 -1.971374362651 -1827.960767929898 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960767929898 + E(CCSD + T(CCSD)) = -1828.117336710651 + E(CCSD(T)) = -1828.078542949302 + @CHECKOUT-I, Total execution time (CPU/WALL): 33096.99/ 1045.16 seconds. +--executable xvcc finished with status 0 in 1045.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.78798336E-01. + Largest element of DIIS residual : 0.78798336E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.73464094E-01. + Largest element of DIIS residual : 0.10206868E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11133220E-01. + Largest element of DIIS residual : 0.27229111E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23429715E-02. + Largest element of DIIS residual : -0.17958423E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14448986E-02. + Largest element of DIIS residual : 0.78339208E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.76874345E-03. + Largest element of DIIS residual : 0.56344621E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.38905086E-03. + Largest element of DIIS residual : 0.30977076E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20831474E-03. + Largest element of DIIS residual : 0.12691466E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11895233E-03. + Largest element of DIIS residual : 0.87866965E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.35335459E-04. + Largest element of DIIS residual : 0.22583138E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27489270E-04. + Largest element of DIIS residual : 0.11176788E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10709315E-04. + Largest element of DIIS residual : 0.46143131E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.48790573E-05. + Largest element of DIIS residual : 0.26983696E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24430855E-05. + Largest element of DIIS residual : -0.18709805E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.15178156E-05. + Largest element of DIIS residual : 0.12093744E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.86660033E-06. + Largest element of DIIS residual : 0.59424858E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.39868683E-06. + Largest element of DIIS residual : 0.38905319E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.33847518E-06. + Largest element of DIIS residual : 0.24850297E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12169814E-06. + Largest element of DIIS residual : -0.66759025E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1383.16/ 46.52 seconds. +--executable xlambda finished with status 0 in 46.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.989393567247589 0.0000000000D+00 + + + calling reload -9013819278698 -9013819278881 -9013819240275 -9013819206786 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000284 + E(SCF)= -1825.989393567247589 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3744515998 -7112.3604134479 A1' A1 (1) + 2 2 -31.9473616585 -869.3319067070 A1' A1 (1) + 3 118 -27.4333341842 -746.4989744273 A2'' B2 (3) + 4 74 -27.4229952373 -746.2176373781 E' B1 (2) + 5 3 -27.4229952373 -746.2176373781 E' A1 (1) + 6 119 -20.6901736802 -563.0082486237 E B2 (3) + 7 4 -20.6901726734 -563.0082212289 E A1 (1) + 8 5 -20.6646712886 -562.3142932696 A1 (1) + 9 75 -20.6646712886 -562.3142932695 B1 (2) + 10 6 -20.6646707572 -562.3142788102 A1 (1) + 11 120 -11.4136092165 -310.5800963674 E B2 (3) + 12 7 -11.4136072788 -310.5800436394 E A1 (1) + 13 8 -11.3969777381 -310.1275308340 A1 (1) + 14 76 -11.3969777381 -310.1275308340 B1 (2) + 15 9 -11.3969776701 -310.1275289836 A1 (1) + 16 10 -4.1270132456 -112.3017397240 A1' A1 (1) + 17 121 -2.7160929766 -73.9086473350 A2'' B2 (3) + 18 11 -2.7035468999 -73.5672512331 E' A1 (1) + 19 77 -2.7035468999 -73.5672512331 E' B1 (2) + 20 12 -1.5291528421 -41.6103642627 A1' A1 (1) + 21 122 -1.5290593978 -41.6078215158 A2'' B2 (3) + 22 13 -1.5051385706 -40.9569027144 A1' A1 (1) + 23 14 -1.5049656682 -40.9521978008 E' A1 (1) + 24 78 -1.5049656682 -40.9521978008 E' B1 (2) + 25 15 -0.8636618523 -23.5014337917 A1' A1 (1) + 26 123 -0.8282430080 -22.5376380391 A2'' B2 (3) + 27 16 -0.8076326430 -21.9768014963 A1' A1 (1) + 28 17 -0.8074542331 -21.9719467148 E' A1 (1) + 29 79 -0.8074542331 -21.9719467147 E' B1 (2) + 30 18 -0.7279972604 -19.8098125664 A1' A1 (1) + 31 124 -0.6681519069 -18.1813377073 E'' B2 (3) + 32 162 -0.6681519069 -18.1813377073 E'' A2 (4) + 33 125 -0.6663871802 -18.1333170544 A2'' B2 (3) + 34 19 -0.6648748314 -18.0921639514 E' A1 (1) + 35 80 -0.6648748314 -18.0921639514 E' B1 (2) + 36 81 -0.6428281163 -17.4922423335 E' B1 (2) + 37 20 -0.6428281163 -17.4922423335 E' A1 (1) + 38 82 -0.6321069975 -17.2005058575 A2' B1 (2) + 39 126 -0.6258238713 -17.0295333041 E'' B2 (3) + 40 163 -0.6258238713 -17.0295333041 E'' A2 (4) + 41 21 -0.6218372279 -16.9210512205 E' A1 (1) + 42 83 -0.6218372279 -16.9210512205 E' B1 (2) + 43 22 -0.6032803071 -16.4160917346 A1' A1 (1) + 44 127 -0.6008631155 -16.3503166078 A2'' B2 (3) + 45 164 -0.4809104218 -13.0862378684 E'' A2 (4) + 46 128 -0.4809104218 -13.0862378684 E'' B2 (3) + 47 84 -0.3427566544 -9.3268827349 E' B1 (2) + 48 23 -0.3427566544 -9.3268827347 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0821156515 2.2344804773 A1' A1 (1) + 50 129 0.0917439183 2.4964789362 E'' B2 (3) + 51 165 0.0917439183 2.4964789362 E'' A2 (4) + 52 130 0.1047447969 2.8502508286 A2'' B2 (3) + 53 85 0.1101164801 2.9964217596 E' B1 (2) + 54 25 0.1101164801 2.9964217596 E' A1 (1) + 55 26 0.1339381953 3.6446435849 E' A1 (1) + 56 86 0.1339381953 3.6446435849 E' B1 (2) + 57 87 0.1389586051 3.7812558801 A2' B1 (2) + 58 131 0.1486438659 4.0448052241 A2'' B2 (3) + 59 88 0.1526232811 4.1530906179 E' B1 (2) + 60 27 0.1526232811 4.1530906180 E' A1 (1) + 61 132 0.2126504470 5.7865128436 E'' B2 (3) + 62 166 0.2126504470 5.7865128436 E'' A2 (4) + 63 28 0.2713386448 7.3834998945 A1' A1 (1) + 64 29 0.3478374117 9.4651371703 A1' A1 (1) + 65 30 0.3745959755 10.1932747091 E' A1 (1) + 66 89 0.3745959755 10.1932747100 E' B1 (2) + 67 167 0.4349213545 11.8348117267 E'' A2 (4) + 68 133 0.4349213545 11.8348117268 E'' B2 (3) + 69 134 0.4770784682 12.9819651109 A2'' B2 (3) + 70 31 0.4860471127 13.2260143337 A1' A1 (1) + 71 32 0.5363520302 14.5948807313 A1' A1 (1) + 72 33 0.5408388044 14.7169720642 E' A1 (1) + 73 90 0.5408388044 14.7169720643 E' B1 (2) + 74 135 0.6519755073 17.7411554975 A2'' B2 (3) + 75 34 0.6770401313 18.4231985913 E' A1 (1) + 76 91 0.6770401314 18.4231985932 E' B1 (2) + 77 35 0.6958020598 18.9337366184 A1' A1 (1) + 78 136 0.7000228567 19.0485903423 E'' B2 (3) + 79 168 0.7000228567 19.0485903423 E'' A2 (4) + 80 36 0.7352610235 20.0074696092 E' A1 (1) + 81 92 0.7352610235 20.0074696092 E' B1 (2) + 82 93 0.7710430934 20.9811492314 A2' B1 (2) + 83 137 0.7777044174 21.1624130724 A2'' B2 (3) + 84 37 0.8384748855 22.8160615819 A1' A1 (1) + 85 38 0.8614302692 23.4407093270 E' A1 (1) + 86 94 0.8614302692 23.4407093272 E' B1 (2) + 87 138 0.8706507839 23.6916122875 E'' B2 (3) + 88 169 0.8706507839 23.6916122875 E'' A2 (4) + 89 139 0.9023363214 24.5538195968 A2'' B2 (3) + 90 39 0.9272138921 25.2307727127 E' A1 (1) + 91 95 0.9272138922 25.2307727131 E' B1 (2) + 92 40 0.9423453749 25.6425212912 A1' A1 (1) + 93 41 0.9908733488 26.9630345951 A1' A1 (1) + 94 42 1.0147308972 27.6122314911 E' A1 (1) + 95 96 1.0147308972 27.6122314912 E' B1 (2) + 96 140 1.0159934967 27.6465885714 A2'' B2 (3) + 97 43 1.0637692826 28.9466337992 A1' A1 (1) + 98 44 1.2183639707 33.1533691276 E' A1 (1) + 99 97 1.2183639707 33.1533691277 E' B1 (2) + 100 141 1.2283885297 33.4261512463 E'' B2 (3) + 101 170 1.2283885297 33.4261512464 E'' A2 (4) + 102 142 1.2465563607 33.9205230613 A2'' B2 (3) + 103 143 1.2510883108 34.0438436937 E'' B2 (3) + 104 171 1.2510883108 34.0438436937 E'' A2 (4) + 105 98 1.2638104690 34.3900312161 E' B1 (2) + 106 45 1.2638104690 34.3900312161 E' A1 (1) + 107 99 1.2884207376 35.0597106716 A2' B1 (2) + 108 172 1.3159330483 35.8083587065 A1'' A2 (4) + 109 100 1.3253303945 36.0640734955 E' B1 (2) + 110 46 1.3253303945 36.0640734955 E' A1 (1) + 111 47 1.3357612437 36.3479113338 A1' A1 (1) + 112 144 1.3470253183 36.6544223866 E'' B2 (3) + 113 173 1.3470253183 36.6544223867 E'' A2 (4) + 114 145 1.3871811533 37.7471182074 E'' B2 (3) + 115 174 1.3871811533 37.7471182074 E'' A2 (4) + 116 48 1.4048075974 38.2267581350 E' A1 (1) + 117 101 1.4048075974 38.2267581355 E' B1 (2) + 118 102 1.4475858477 39.3908135062 A2' B1 (2) + 119 146 1.4509258401 39.4816993205 A2'' B2 (3) + 120 49 1.4868896733 40.4603249741 E' A1 (1) + 121 103 1.4868896733 40.4603249742 E' B1 (2) + 122 175 1.5029408977 40.8971009939 E'' A2 (4) + 123 147 1.5029408977 40.8971009939 E'' B2 (3) + 124 50 1.5799765713 42.9933482433 A1' A1 (1) + 125 51 1.5913618226 43.3031566832 E' A1 (1) + 126 104 1.5913618228 43.3031566881 E' B1 (2) + 127 148 1.6126373143 43.8820922442 A2'' B2 (3) + 128 149 1.6998641214 46.2556543345 E'' B2 (3) + 129 176 1.6998641214 46.2556543345 E'' A2 (4) + 130 52 1.7204258002 46.8151660595 E' A1 (1) + 131 105 1.7204258003 46.8151660629 E' B1 (2) + 132 53 1.7565607700 47.7984485781 A1' A1 (1) + 133 150 1.8160010746 49.4159014953 A2'' B2 (3) + 134 54 1.8407980198 50.0906606798 E' A1 (1) + 135 106 1.8407980199 50.0906606813 E' B1 (2) + 136 55 1.9616902951 53.3803067313 A1' A1 (1) + 137 56 2.1144275076 57.5364975813 A1' A1 (1) + 138 151 2.1316063828 58.0039585409 A2'' B2 (3) + 139 57 2.1490782376 58.4793918795 E' A1 (1) + 140 107 2.1490782376 58.4793918800 E' B1 (2) + 141 58 2.1721882562 59.1082474565 A1' A1 (1) + 142 177 2.2959390499 62.4756777489 E'' A2 (4) + 143 152 2.2959390499 62.4756777489 E'' B2 (3) + 144 59 2.4815334171 67.5259572315 A1' A1 (1) + 145 60 2.5098734855 68.2971296989 E' A1 (1) + 146 108 2.5098734856 68.2971297023 E' B1 (2) + 147 153 2.8372337479 77.2050553092 A2'' B2 (3) + 148 61 2.8919799034 78.6947739373 A1' A1 (1) + 149 154 2.9192896705 79.4379104809 E'' B2 (3) + 150 178 2.9192896705 79.4379104809 E'' A2 (4) + 151 62 2.9212537450 79.4913556646 E' A1 (1) + 152 109 2.9212537450 79.4913556646 E' B1 (2) + 153 179 2.9352574043 79.8724146059 A1'' A2 (4) + 154 63 2.9392431959 79.9808735103 E' A1 (1) + 155 110 2.9392431959 79.9808735103 E' B1 (2) + 156 180 2.9406264628 80.0185141149 E'' A2 (4) + 157 155 2.9406264628 80.0185141150 E'' B2 (3) + 158 64 2.9559227298 80.4347467013 A1' A1 (1) + 159 65 3.0733928420 83.6312709619 E' A1 (1) + 160 111 3.0733928420 83.6312709621 E' B1 (2) + 161 112 3.2303097020 87.9011958015 A2' B1 (2) + 162 156 3.2984900231 89.7564766608 E'' B2 (3) + 163 181 3.2984900231 89.7564766608 E'' A2 (4) + 164 66 3.4711062048 94.4536017620 E' A1 (1) + 165 113 3.4711062048 94.4536017620 E' B1 (2) + 166 157 3.4874009810 94.8970051639 A2'' B2 (3) + 167 158 3.4888833633 94.9373428377 E'' B2 (3) + 168 182 3.4888833633 94.9373428377 E'' A2 (4) + 169 67 3.5695905885 97.1334980842 E' A1 (1) + 170 114 3.5695905885 97.1334980843 E' B1 (2) + 171 68 3.5748055587 97.2754046383 A1' A1 (1) + 172 183 3.7797875968 102.8532494663 E'' A2 (4) + 173 159 3.7797875968 102.8532494663 E'' B2 (3) + 174 69 3.8399841134 104.4912799590 A1' A1 (1) + 175 160 3.8438484015 104.5964325841 A2'' B2 (3) + 176 70 3.8684841397 105.2668051014 E' A1 (1) + 177 115 3.8684841397 105.2668051015 E' B1 (2) + 178 116 3.9577298391 107.6953040462 A2' B1 (2) + 179 71 3.9917835163 108.6219517118 A1' A1 (1) + 180 72 4.2020182680 114.3427301434 E' A1 (1) + 181 117 4.2020182680 114.3427301439 E' B1 (2) + 182 161 4.4585710169 121.3238853583 A2'' B2 (3) + 183 73 4.5207162855 123.0149440864 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.92/ 0.53 seconds. +--executable xvscf finished with status 0 in 0.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283385 AO integrals were read. + 4655226 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959886 AO integrals were read. + 7504144 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298066 AO integrals were read. + 14409083 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576821 AO integrals were read. + 9323073 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3744516 1 93 3.5748056 1 + 2 -31.9473617 1 94 3.8399841 1 + 3 -27.4229952 1 95 3.8684841 1 + 4 -20.6901727 1 96 3.9917835 1 + 5 -20.6646713 1 97 4.2020183 1 + 6 -20.6646708 1 98 4.5207163 1 + 7 -11.4136073 1 99 0.1101165 2 + 8 -11.3969777 1 100 0.1339382 2 + 9 -11.3969777 1 101 0.1389586 2 + 10 -4.1270132 1 102 0.1526233 2 + 11 -2.7035469 1 103 0.3745960 2 + 12 -1.5291528 1 104 0.5408388 2 + 13 -1.5051386 1 105 0.6770401 2 + 14 -1.5049657 1 106 0.7352610 2 + 15 -0.8636619 1 107 0.7710431 2 + 16 -0.8076326 1 108 0.8614303 2 + 17 -0.8074542 1 109 0.9272139 2 + 18 -0.7279973 1 110 1.0147309 2 + 19 -0.6648748 1 111 1.2183640 2 + 20 -0.6428281 1 112 1.2638105 2 + 21 -0.6218372 1 113 1.2884207 2 + 22 -0.6032803 1 114 1.3253304 2 + 23 -0.3427567 1 115 1.4048076 2 + 24 -27.4229952 2 116 1.4475858 2 + 25 -20.6646713 2 117 1.4868897 2 + 26 -11.3969777 2 118 1.5913618 2 + 27 -2.7035469 2 119 1.7204258 2 + 28 -1.5049657 2 120 1.8407980 2 + 29 -0.8074542 2 121 2.1490782 2 + 30 -0.6648748 2 122 2.5098735 2 + 31 -0.6428281 2 123 2.9212537 2 + 32 -0.6321070 2 124 2.9392432 2 + 33 -0.6218372 2 125 3.0733928 2 + 34 -0.3427567 2 126 3.2303097 2 + 35 -27.4333342 3 127 3.4711062 2 + 36 -20.6901737 3 128 3.5695906 2 + 37 -11.4136092 3 129 3.8684841 2 + 38 -2.7160930 3 130 3.9577298 2 + 39 -1.5290594 3 131 4.2020183 2 + 40 -0.8282430 3 132 0.0917439 3 + 41 -0.6681519 3 133 0.1047448 3 + 42 -0.6663872 3 134 0.1486439 3 + 43 -0.6258239 3 135 0.2126504 3 + 44 -0.6008631 3 136 0.4349214 3 + 45 -0.4809104 3 137 0.4770785 3 + 46 -0.6681519 4 138 0.6519755 3 + 47 -0.6258239 4 139 0.7000229 3 + 48 -0.4809104 4 140 0.7777044 3 + 49 0.0821157 1 141 0.8706508 3 + 50 0.1101165 1 142 0.9023363 3 + 51 0.1339382 1 143 1.0159935 3 + 52 0.1526233 1 144 1.2283885 3 + 53 0.2713386 1 145 1.2465564 3 + 54 0.3478374 1 146 1.2510883 3 + 55 0.3745960 1 147 1.3470253 3 + 56 0.4860471 1 148 1.3871812 3 + 57 0.5363520 1 149 1.4509258 3 + 58 0.5408388 1 150 1.5029409 3 + 59 0.6770401 1 151 1.6126373 3 + 60 0.6958021 1 152 1.6998641 3 + 61 0.7352610 1 153 1.8160011 3 + 62 0.8384749 1 154 2.1316064 3 + 63 0.8614303 1 155 2.2959390 3 + 64 0.9272139 1 156 2.8372337 3 + 65 0.9423454 1 157 2.9192897 3 + 66 0.9908733 1 158 2.9406265 3 + 67 1.0147309 1 159 3.2984900 3 + 68 1.0637693 1 160 3.4874010 3 + 69 1.2183640 1 161 3.4888834 3 + 70 1.2638105 1 162 3.7797876 3 + 71 1.3253304 1 163 3.8438484 3 + 72 1.3357612 1 164 4.4585710 3 + 73 1.4048076 1 165 0.0917439 4 + 74 1.4868897 1 166 0.2126504 4 + 75 1.5799766 1 167 0.4349214 4 + 76 1.5913618 1 168 0.7000229 4 + 77 1.7204258 1 169 0.8706508 4 + 78 1.7565608 1 170 1.2283885 4 + 79 1.8407980 1 171 1.2510883 4 + 80 1.9616903 1 172 1.3159330 4 + 81 2.1144275 1 173 1.3470253 4 + 82 2.1490782 1 174 1.3871812 4 + 83 2.1721883 1 175 1.5029409 4 + 84 2.4815334 1 176 1.6998641 4 + 85 2.5098735 1 177 2.2959390 4 + 86 2.8919799 1 178 2.9192897 4 + 87 2.9212537 1 179 2.9352574 4 + 88 2.9392432 1 180 2.9406265 4 + 89 2.9559227 1 181 3.2984900 4 + 90 3.0733928 1 182 3.4888834 4 + 91 3.4711062 1 183 3.7797876 4 + 92 3.5695906 1 +------------------------------------------------------------------------ + -261.37445159983542 -31.947361658468523 -27.422995237282066 -20.690172673430567 -20.664671288618024 -20.664670757245798 -11.413607278760674 -11.396977738148758 -11.396977670147965 -4.1270132456396436 -2.7035468999002825 -1.5291528420663678 -1.5051385705864655 -1.5049656681846242 -0.86366185233070436 -0.80763264304551008 -0.80745423309701281 -0.72799726038334400 -0.66487483144228554 -0.64282811631894898 -0.62183722788806584 -0.60328030711670499 -0.34275665435962727 -27.422995237282194 -20.664671288616052 -11.396977738147203 -2.7035468999001893 -1.5049656681832135 -0.80745423309556874 -0.66487483144195869 -0.64282811632010772 -0.63210699745288823 -0.62183722788803231 -0.34275665436705283 -27.433334184227757 -20.690173680168890 -11.413609216478903 -2.7160929765505415 -1.5290593978322198 -0.82824300800085404 -0.66815190687126869 -0.66638718024221177 -0.62582387134773332 -0.60086311553662686 -0.48091042179148341 -0.66815190687075499 -0.62582387134632200 -0.48091042179168403 8.2115651545108692E-002 0.11011648013463313 0.13393819532657136 0.15262328110745343 0.27133864478615038 0.34783741168820353 0.37459597548786061 0.48604711268323980 0.53635203020737554 0.54083880440115384 0.67704013134849994 0.69580205975036558 0.73526102348792099 0.83847488554564242 0.86143026917792320 0.92721389213628358 0.94234537488386527 0.99087334880293765 1.0147308971846389 1.0637692826444776 1.2183639707056400 1.2638104689693035 1.3253303944680133 1.3357612437225610 1.4048075973592176 1.4868896733174712 1.5799765712503722 1.5913618226107031 1.7204258001648289 1.7565607700100849 1.8407980198375897 1.9616902950720956 2.1144275076185415 2.1490782375845190 2.1721882562035479 2.4815334170590790 2.5098734854802984 2.8919799034292577 2.9212537450251728 2.9392431959304863 2.9559227297974475 3.0733928419797887 3.4711062048379198 3.5695905884808963 3.5748055587032743 3.8399841133753863 3.8684841396709331 3.9917835162996669 4.2020182679636759 4.5207162854627789 0.11011648013454023 0.13393819532704526 0.13895860509981706 0.15262328110426057 0.37459597552099244 0.54083880440767895 0.67704013141799813 0.73526102348837952 0.77104309336036858 0.86143026918596488 0.92721389215071237 1.0147308971881477 1.2183639707077472 1.2638104689692502 1.2884207376104042 1.3253303944679411 1.4048075973772831 1.4475858477011887 1.4868896733184429 1.5913618227902506 1.7204258002890236 1.8407980198937040 2.1490782376022119 2.5098734856066929 2.9212537450252305 2.9392431959320158 3.0733928419865260 3.2303097019876756 3.4711062048391819 3.5695905884835422 3.8684841396742855 3.9577298391290583 4.2020182679837363 9.1743918327277615E-002 0.10474479693767393 0.14864386586325362 0.21265044700259420 0.43492135452221731 0.47707846823090488 0.65197550733313825 0.70002285669417508 0.77770441735070184 0.87065078387379835 0.90233632138002362 1.0159934967283635 1.2283885297184622 1.2465563607212597 1.2510883108451936 1.3470253183321044 1.3871811532894456 1.4509258401194789 1.5029408976662793 1.6126373142862180 1.6998641213681389 1.8160010745833264 2.1316063828243954 2.2959390498650349 2.8372337478891376 2.9192896705460489 2.9406264627832783 3.2984900231420431 3.4874009810128466 3.4888833633381089 3.7797875967705798 3.8438484014774161 4.4585710169465438 9.1743918327834059E-002 0.21265044700332927 0.43492135452150832 0.70002285669630182 0.87065078387554906 1.2283885297193293 1.2510883108459925 1.3159330483183944 1.3470253183328198 1.3871811532895368 1.5029408976658711 1.6998641213692234 2.2959390498642134 2.9192896705462030 2.9352574042944157 2.9406264627818701 3.2984900231423238 3.4888833633381502 3.7797875967704573 + @CHECKOUT-I, Total execution time (CPU/WALL): 81.92/ 11.74 seconds. +--executable xvtran finished with status 0 in 11.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613949 + PPPH 15037763 + PPHH 5338359 + PHPH 2755661 + PHHH 1961932 + HHHH 183862 + + TOTAL 35891526 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.63/ 2.96 seconds. +--executable xintprc finished with status 0 in 3.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.90/ 1.91 seconds. +--executable xfillfc finished with status 0 in 1.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00136 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98373 1.98354 1.98354 1.98354 1.98343 + 1.96567 1.96531 1.96531 1.96525 1.96480 1.95746 1.94198 1.94198 + 1.94155 1.94116 1.94116 1.94024 1.94024 1.93915 1.93449 1.93449 + 1.93439 1.93439 1.93126 1.91772 1.90178 1.90178 1.87959 1.87959 + 0.11978 0.11978 0.10679 0.10679 0.07856 0.07766 0.07451 0.07381 + 0.07381 0.06351 0.06351 0.02741 0.02597 0.02597 0.02563 0.02379 + 0.02254 0.02254 0.01982 0.01692 0.01692 0.01495 0.01216 0.01216 + 0.01174 0.01169 0.01145 0.01031 0.01031 0.00928 0.00875 0.00875 + 0.00829 0.00826 0.00818 0.00818 0.00801 0.00801 0.00791 0.00791 + 0.00760 0.00760 0.00718 0.00718 0.00717 0.00700 0.00699 0.00629 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00492 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00423 + 0.00423 0.00380 0.00380 0.00380 0.00380 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00209 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00142 0.00125 0.00125 0.00121 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00037 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00007 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 335.80/ 16.52 seconds. +--executable xdens finished with status 0 in 16.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.69/ 4.38 seconds. +--executable xanti finished with status 0 in 4.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 68.50/ 3.31 seconds. +--executable xbcktrn finished with status 0 in 3.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9187180809 + C #2 z 0.0000000000 + C #3 x -2.4964313947 + C #3 z -1.4413153377 + C #4 z 1.4413153378 + O #5 y 3.4596230439 + O #5 z -0.0000000000 + O #6 x 2.9646191121 + O #6 z 1.7116236424 + O #7 z -1.7116236424 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4593590404 0.0000000000 + C #2 2 0.0000000000 1.4593590404 0.0000000000 + C #3 1 -1.2482156974 0.0000000000 -0.7206576689 + C #3 2 1.2482156974 0.0000000000 -0.7206576689 + C #4 0.0000000000 0.0000000000 1.4413153378 + O #5 1 0.0000000000 1.7298115220 -0.0000000000 + O #5 2 0.0000000000 -1.7298115220 -0.0000000000 + O #6 1 1.4823095561 0.0000000000 0.8558118212 + O #6 2 -1.4823095561 0.0000000000 0.8558118212 + O #7 0.0000000000 0.0000000000 -1.7116236424 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000007 + C #2 y -5.6960710518 + C #2 z 0.0000000001 + C #3 x -7.8728716317 + C #3 z -4.5454045569 + C #4 z 4.5454045563 + O #5 y -121.7472483177 + O #5 z 0.0000000000 + O #6 x -104.0967737831 + O #6 z -60.1003003656 + O #7 z 60.1003003654 + + + FE#1 0.0000000000 0.0000000000 0.0000000007 + C #2 1 0.0000000000 -2.8480355259 0.0000000000 + C #2 2 0.0000000000 2.8480355259 0.0000000000 + C #3 1 -3.9364358159 0.0000000000 -2.2727022785 + C #3 2 3.9364358159 0.0000000000 -2.2727022785 + C #4 0.0000000000 0.0000000000 4.5454045563 + O #5 1 0.0000000000 -60.8736241588 0.0000000000 + O #5 2 0.0000000000 60.8736241588 0.0000000000 + O #6 1 -52.0483868916 0.0000000000 -30.0501501828 + O #6 2 52.0483868916 0.0000000000 -30.0501501828 + O #7 0.0000000000 0.0000000000 60.1003003654 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000000 + C #2 y -1.5663104481 + C #2 z -0.0000000000 + C #3 x -1.2392902500 + C #3 z -0.7155045594 + C #4 z 0.7155045594 + O #5 y 1.5986938841 + O #5 z 0.0000000000 + O #6 x 1.3571451376 + O #6 z 0.7835481105 + O #7 z -0.7835481105 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.7831552240 -0.0000000000 + C #2 2 0.0000000000 0.7831552240 -0.0000000000 + C #3 1 -0.6196451250 0.0000000000 -0.3577522797 + C #3 2 0.6196451250 0.0000000000 -0.3577522797 + C #4 0.0000000000 0.0000000000 0.7155045594 + O #5 1 0.0000000000 0.7993469420 0.0000000000 + O #5 2 0.0000000000 -0.7993469420 0.0000000000 + O #6 1 0.6785725688 0.0000000000 0.3917740553 + O #6 2 -0.6785725688 0.0000000000 0.3917740553 + O #7 0.0000000000 0.0000000000 -0.7835481105 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.70 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000007 + C #2 y -8.0029598957 + C #2 z -0.0000000001 + C #3 x -4.2686877231 + C #3 z -2.4645280050 + C #4 z 2.4645280056 + O #5 y 71.4311357382 + O #5 z -0.0000000000 + O #6 x 60.9211140208 + O #6 z 35.1728215794 + O #7 z -35.1728215793 + + + FE#1 0.0000000000 0.0000000000 -0.0000000007 + C #2 1 0.0000000000 -4.0014799478 -0.0000000000 + C #2 2 0.0000000000 4.0014799478 -0.0000000000 + C #3 1 -2.1343438615 0.0000000000 -1.2322640025 + C #3 2 2.1343438615 0.0000000000 -1.2322640025 + C #4 0.0000000000 0.0000000000 2.4645280056 + O #5 1 0.0000000000 35.7155678691 -0.0000000000 + O #5 2 0.0000000000 -35.7155678691 -0.0000000000 + O #6 1 30.4605570104 0.0000000000 17.5864107897 + O #6 2 -30.4605570104 0.0000000000 17.5864107897 + O #7 0.0000000000 0.0000000000 -35.1728215793 + + + Evaluation of 2e integral derivatives required 89.65 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0072091669 + C #2 z -0.0000000000 + C #3 x -0.0045647274 + C #3 z -0.0026354466 + C #4 z 0.0026354466 + O #5 y 0.0027437137 + O #5 z 0.0000000000 + O #6 x 0.0045776690 + O #6 z 0.0026429184 + O #7 z -0.0026429184 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0036045835 -0.0000000000 + C #2 2 0.0000000000 0.0036045835 -0.0000000000 + C #3 1 -0.0022823637 0.0000000000 -0.0013177233 + C #3 2 0.0022823637 0.0000000000 -0.0013177233 + C #4 0.0000000000 0.0000000000 0.0026354466 + O #5 1 0.0000000000 0.0013718569 0.0000000000 + O #5 2 0.0000000000 -0.0013718569 0.0000000000 + O #6 1 0.0022888345 0.0000000000 0.0013214592 + O #6 2 -0.0022888345 0.0000000000 0.0013214592 + O #7 0.0000000000 0.0000000000 -0.0026429184 + + + Molecular gradient norm 0.114E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 92.32/ 53.59 seconds. +--executable xvdint finished with status 0 in 53.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000307 + 0.000000000000000 -0.003604583456216 -0.000000000000107 + 0.000000000000000 0.003604583456216 -0.000000000000107 + -0.002282363692029 0.000000000000000 -0.001317723291769 + 0.002282363692029 0.000000000000000 -0.001317723291769 + 0.000000000000000 0.000000000000000 0.002635446583980 + 0.000000000000000 0.001371856865890 0.000000000000033 + 0.000000000000000 -0.001371856865890 0.000000000000033 + 0.002288834485724 0.000000000000000 0.001321459206389 + -0.002288834485724 0.000000000000000 0.001321459206389 + 0.000000000000000 0.000000000000000 -0.002642918412879 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.468965112434621 0.003604583456216 + [rFeCE] 3.459949480509132 0.002635446583898 + [a90 ] 1.570796326794897 -0.000000000000013 + [rFeCE] 3.459949480509132 0.002635446583898 + [a120 ] 2.094395102393195 0.000000000000179 + [dn90 ] -1.570796326794897 -0.000000000000123 + [rFeCE] 3.459949480509132 0.002635446583898 + [a120 ] 2.094395102393195 0.000000000000179 + [d90 ] 1.570796326794897 -0.000000000000106 + [rFeCA] 3.468965112434621 0.003604583456216 + [a90 ] 1.570796326794897 -0.000000000000013 + [dn90 ] -1.570796326794897 -0.000000000000123 + [rFeOA] 5.648574348882105 -0.001371856865890 + [a90 ] 1.570796326794897 -0.000000000000013 + [d90 ] 1.570796326794897 -0.000000000000106 + [rFeOA] 5.648574348882105 -0.001371856865890 + [a90 ] 1.570796326794897 -0.000000000000013 + [dn90 ] -1.570796326794897 -0.000000000000123 + [rFeOE] 5.644287282859262 -0.002642918412886 + [a90 ] 1.570796326794897 -0.000000000000013 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.644287282859262 -0.002642918412886 + [a90 ] 1.570796326794897 -0.000000000000013 + [d0 ] -0.000000000000000 -0.000000000000000 + [rFeOE] 5.644287282859262 -0.002642918412886 + [a90 ] 1.570796326794897 -0.000000000000013 + [d0 ] 0.000000000000000 -0.000000000000000 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.920457 0.625651 -1.509714 -0.444417 + rFeCE 0.625651 1.612899 -0.389685 -0.596409 + rFeOA -1.509714 -0.389685 1.408730 0.535409 + rFeOE -0.444417 -0.596409 0.535409 1.523339 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.633305 0.121308 0.399575 0.651575 + rFeCE -0.122370 0.666771 -0.628998 0.380532 + rFeOA 0.751848 0.137633 -0.334044 -0.551540 + rFeOE -0.136657 0.722328 0.577163 -0.355597 + The eigenvalues of the Hessian matrix: + 0.10316 1.00018 1.55576 3.80632 + Gradients along Hessian eigenvectors: + 0.00184 0.00009 -0.00283 0.00776 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01262. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0036045835 -0.0044481972 1.8356972739 1.8312490766 + rFeCE 0.0026354466 0.0000613719 1.8309264070 1.8309877788 + rFeOA -0.0013718569 -0.0048201583 2.9890968048 2.9842766465 + rFeOE -0.0026429184 0.0012658091 2.9868281872 2.9880939963 +-------------------------------------------------------------------------- + Minimum force: 0.001371857 / RMS force: 0.002683543 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263422033 0.0263422033 0.0306986861 + Rotational constants (in MHz): + 789.7194989159 789.7194989159 920.3235862849 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.46055924 -0.00000000 + C 6 -2.99650458 0.00000000 -1.73003273 + C 6 -0.00000000 -0.00000000 3.46006546 + C 6 2.99650458 0.00000000 -1.73003273 + C 6 -0.00000000 3.46055924 0.00000000 + O 8 0.00000000 -5.63946557 -0.00000000 + O 8 -0.00000000 5.63946557 0.00000000 + O 8 -4.89016773 0.00000000 -2.82333966 + O 8 -0.00000000 -0.00000000 5.64667932 + O 8 4.89016773 -0.00000000 -2.82333966 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.83125 0.00000 + C [ 3] 1.83099 2.58959 0.00000 + C [ 4] 1.83099 2.58959 3.17136 0.00000 + C [ 5] 1.83099 2.58959 3.17136 3.17136 0.00000 + C [ 6] 1.83125 3.66250 2.58959 2.58959 2.58959 + O [ 7] 2.98428 1.15303 3.50120 3.50120 3.50120 + O [ 8] 2.98428 4.81553 3.50120 3.50120 3.50120 + O [ 9] 2.98809 3.50459 1.15711 4.21336 4.21336 + O [10] 2.98809 3.50459 4.21336 1.15711 4.21336 + O [11] 2.98809 3.50459 4.21336 4.21336 1.15711 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81553 0.00000 + O [ 8] 1.15303 5.96855 0.00000 + O [ 9] 3.50459 4.22310 4.22310 0.00000 + O [10] 3.50459 4.22310 4.22310 5.17553 0.00000 + O [11] 3.50459 4.22310 4.22310 5.17553 5.17553 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263422033 0.0306986861 0.0263422033 + Rotational constants (in MHz): + 789.7194989159 920.3235862849 789.7194989159 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.54/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.460559237845680 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.000000000000000 -0.000000000000000 3.460065456547842 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 0.000000000000000 -5.639465569745045 -0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -4.890167734228041 0.000000000000000 -2.823339657738981 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.000000000000001 -0.000000000000001 5.646679315477963 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 794.1242593734 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.82/ 0.08 SECONDS. + @TWOEL-I, 4283393 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298057 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6959961 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8576874 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33118285. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 52.52/ 18.07 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 53.42/ 18.29 seconds. +--executable xvmol finished with status 0 in 18.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.83/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.982957075217200 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.988195961941074 0.4927252116D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.988197002862307 0.3668049328D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.988197875863534 0.3101188661D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.988198645737612 0.2019325387D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.988198796070265 0.4027853945D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.988198854835446 0.5180133184D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.988198872119938 0.2492506641D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.988198878874300 0.1742186975D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.988198884087069 0.2241521129D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.988198884429039 0.3736636013D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.988198884431768 0.4204616153D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.988198884445410 0.2146311568D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.988198884411759 0.6393455809D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.988198884434041 0.3675687366D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1825.988198884439043 0.4582882802D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1825.988198884431768 0.1276553636D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000298 + E(SCF)= -1825.988198884463600 0.5970059380D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3750879704 -7112.3777299706 A1' A1 (1) + 2 2 -31.9481308437 -869.3528373014 A1' A1 (1) + 3 118 -27.4341289212 -746.5206003207 A2'' B2 (3) + 4 74 -27.4237274475 -746.2375618307 E' B1 (2) + 5 3 -27.4237274475 -746.2375618307 E' A1 (1) + 6 119 -20.6899277180 -563.0015556532 E B2 (3) + 7 4 -20.6899267096 -563.0015282131 E A1 (1) + 8 5 -20.6648817421 -562.3200200001 A1 (1) + 9 75 -20.6648817421 -562.3200200001 B1 (2) + 10 6 -20.6648812109 -562.3200055460 A1 (1) + 11 120 -11.4133373011 -310.5726971737 E B2 (3) + 12 7 -11.4133353441 -310.5726439201 E A1 (1) + 13 8 -11.3976828617 -310.1467182221 A1 (1) + 14 76 -11.3976828617 -310.1467182221 B1 (2) + 15 9 -11.3976827969 -310.1467164587 A1 (1) + 16 10 -4.1277209135 -112.3209963453 A1' A1 (1) + 17 121 -2.7169770095 -73.9327030945 A2'' B2 (3) + 18 11 -2.7041817368 -73.5845260244 E' A1 (1) + 19 77 -2.7041817368 -73.5845260244 E' B1 (2) + 20 12 -1.5292634905 -41.6133751592 A1' A1 (1) + 21 122 -1.5291681454 -41.6107806880 A2'' B2 (3) + 22 13 -1.5044818639 -40.9390328178 A1' A1 (1) + 23 14 -1.5043076463 -40.9342921142 E' A1 (1) + 24 78 -1.5043076463 -40.9342921142 E' B1 (2) + 25 15 -0.8641925969 -23.5158760852 A1' A1 (1) + 26 123 -0.8281654932 -22.5355287532 A2'' B2 (3) + 27 16 -0.8076333216 -21.9768199612 A1 (1) + 28 79 -0.8076249353 -21.9765917566 B1 (2) + 29 17 -0.8076249353 -21.9765917566 A1 (1) + 30 18 -0.7282732029 -19.8173213441 A1' A1 (1) + 31 124 -0.6684122103 -18.1884209225 E'' B2 (3) + 32 162 -0.6684122103 -18.1884209225 E'' A2 (4) + 33 125 -0.6663540133 -18.1324145347 A2'' B2 (3) + 34 80 -0.6651354613 -18.0992560492 E' B1 (2) + 35 19 -0.6651354613 -18.0992560492 E' A1 (1) + 36 81 -0.6425902650 -17.4857700711 E' B1 (2) + 37 20 -0.6425902650 -17.4857700711 E' A1 (1) + 38 82 -0.6317676995 -17.1912730914 A2' B1 (2) + 39 126 -0.6255169225 -17.0211808014 E'' B2 (3) + 40 163 -0.6255169225 -17.0211808014 E'' A2 (4) + 41 83 -0.6218891541 -16.9224642057 E' B1 (2) + 42 21 -0.6218891541 -16.9224642057 E' A1 (1) + 43 22 -0.6038391810 -16.4312994674 A1' A1 (1) + 44 127 -0.6005908469 -16.3429078024 A2'' B2 (3) + 45 164 -0.4811425850 -13.0925553506 E'' A2 (4) + 46 128 -0.4811425850 -13.0925553506 E'' B2 (3) + 47 84 -0.3433917455 -9.3441644435 E' B1 (2) + 48 23 -0.3433917455 -9.3441644435 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0820108289 2.2316281076 A1' A1 (1) + 50 129 0.0918133866 2.4983692637 E'' B2 (3) + 51 165 0.0918133866 2.4983692637 E'' A2 (4) + 52 130 0.1045743582 2.8456129535 A2'' B2 (3) + 53 85 0.1100933583 2.9957925823 E' B1 (2) + 54 25 0.1100933583 2.9957925824 E' A1 (1) + 55 86 0.1340226733 3.6469423476 E' B1 (2) + 56 26 0.1340226733 3.6469423477 E' A1 (1) + 57 87 0.1381932125 3.7604284893 A2' B1 (2) + 58 131 0.1482956828 4.0353306800 A2'' B2 (3) + 59 88 0.1520104278 4.1364140308 E' B1 (2) + 60 27 0.1520104278 4.1364140308 E' A1 (1) + 61 132 0.2125127555 5.7827660677 E'' B2 (3) + 62 166 0.2125127555 5.7827660677 E'' A2 (4) + 63 28 0.2711474261 7.3782965707 A1' A1 (1) + 64 29 0.3475489679 9.4572882156 A1' A1 (1) + 65 89 0.3742184976 10.1830030141 E' B1 (2) + 66 30 0.3742184976 10.1830030147 E' A1 (1) + 67 133 0.4343678223 11.8197493505 E'' B2 (3) + 68 167 0.4343678223 11.8197493505 E'' A2 (4) + 69 134 0.4768998755 12.9771053548 A2'' B2 (3) + 70 31 0.4860633736 13.2264568148 A1' A1 (1) + 71 32 0.5360189851 14.5858181133 A1' A1 (1) + 72 90 0.5405653451 14.7095308584 E' B1 (2) + 73 33 0.5405653451 14.7095308594 E' A1 (1) + 74 135 0.6523095448 17.7502451191 A2'' B2 (3) + 75 91 0.6763525791 18.4044893439 E' B1 (2) + 76 34 0.6763525791 18.4044893448 E' A1 (1) + 77 35 0.6965331534 18.9536306868 A1' A1 (1) + 78 136 0.7003726550 19.0581088369 E'' B2 (3) + 79 168 0.7003726550 19.0581088369 E'' A2 (4) + 80 92 0.7355194131 20.0145007474 E' B1 (2) + 81 36 0.7355194131 20.0145007474 E' A1 (1) + 82 93 0.7709435786 20.9784412972 A2' B1 (2) + 83 137 0.7782761006 21.1779693635 A2'' B2 (3) + 84 37 0.8387826526 22.8244363484 A1' A1 (1) + 85 94 0.8614838985 23.4421686543 E' B1 (2) + 86 38 0.8614838985 23.4421686546 E' A1 (1) + 87 138 0.8712433149 23.7077358768 E'' B2 (3) + 88 169 0.8712433149 23.7077358768 E'' A2 (4) + 89 139 0.9020513526 24.5460652009 A2'' B2 (3) + 90 95 0.9264962659 25.2112451100 E' B1 (2) + 91 39 0.9264962659 25.2112451103 E' A1 (1) + 92 40 0.9420224311 25.6337335430 A1' A1 (1) + 93 41 0.9909810366 26.9659649287 A1' A1 (1) + 94 96 1.0144731651 27.6052182441 E' B1 (2) + 95 42 1.0144731651 27.6052182443 E' A1 (1) + 96 140 1.0167755149 27.6678683685 A2'' B2 (3) + 97 43 1.0642222673 28.9589601372 A1' A1 (1) + 98 97 1.2180169104 33.1439251362 E' B1 (2) + 99 44 1.2180169104 33.1439251364 E' A1 (1) + 100 141 1.2279626819 33.4145633370 E'' B2 (3) + 101 170 1.2279626819 33.4145633370 E'' A2 (4) + 102 142 1.2470960398 33.9352084763 A2'' B2 (3) + 103 171 1.2511337516 34.0450801986 E'' A2 (4) + 104 143 1.2511337516 34.0450801986 E'' B2 (3) + 105 98 1.2636047073 34.3844321567 E' B1 (2) + 106 45 1.2636047073 34.3844321568 E' A1 (1) + 107 99 1.2883830857 35.0586861101 A2' B1 (2) + 108 172 1.3156844579 35.8015942165 A1'' A2 (4) + 109 100 1.3249735256 36.0543626007 E' B1 (2) + 110 46 1.3249735256 36.0543626008 E' A1 (1) + 111 47 1.3355529742 36.3422440323 A1' A1 (1) + 112 144 1.3470278842 36.6544922069 E'' B2 (3) + 113 173 1.3470278842 36.6544922069 E'' A2 (4) + 114 174 1.3874572726 37.7546317956 E'' A2 (4) + 115 145 1.3874572726 37.7546317956 E'' B2 (3) + 116 48 1.4047596810 38.2254542641 E' A1 (1) + 117 101 1.4047596810 38.2254542643 E' B1 (2) + 118 102 1.4464225883 39.3591596097 A2' B1 (2) + 119 146 1.4516034093 39.5001369156 A2'' B2 (3) + 120 103 1.4863322132 40.4451557134 E' B1 (2) + 121 49 1.4863322132 40.4451557134 E' A1 (1) + 122 147 1.5020944554 40.8740681278 E'' B2 (3) + 123 175 1.5020944554 40.8740681279 E'' A2 (4) + 124 50 1.5802142923 42.9998169607 A1' A1 (1) + 125 104 1.5904024792 43.2770516212 E' B1 (2) + 126 51 1.5904024793 43.2770516234 E' A1 (1) + 127 148 1.6139066441 43.9166324643 A2'' B2 (3) + 128 149 1.7012186001 46.2925115757 E'' B2 (3) + 129 176 1.7012186001 46.2925115757 E'' A2 (4) + 130 105 1.7223436742 46.8673540663 E' B1 (2) + 131 52 1.7223436743 46.8673540666 E' A1 (1) + 132 53 1.7574189971 47.8218021253 A1' A1 (1) + 133 150 1.8179400341 49.4686632658 A2'' B2 (3) + 134 106 1.8396492663 50.0594015081 E' B1 (2) + 135 54 1.8396492663 50.0594015081 E' A1 (1) + 136 55 1.9606824943 53.3528830783 A1' A1 (1) + 137 56 2.1138226669 57.5200390299 A1' A1 (1) + 138 151 2.1313593196 57.9972356082 A2'' B2 (3) + 139 57 2.1482458461 58.4567413553 E' A1 (1) + 140 107 2.1482458461 58.4567413553 E' B1 (2) + 141 58 2.1754726829 59.1976212503 A1' A1 (1) + 142 152 2.2986758611 62.5501501701 E'' B2 (3) + 143 177 2.2986758611 62.5501501701 E'' A2 (4) + 144 59 2.4842010787 67.5985479962 A1' A1 (1) + 145 108 2.5091262736 68.2767970287 E' B1 (2) + 146 60 2.5091262736 68.2767970296 E' A1 (1) + 147 153 2.8412439856 77.3141794240 A2'' B2 (3) + 148 61 2.8917827791 78.6894099110 A1' A1 (1) + 149 178 2.9194739231 79.4429242482 E'' A2 (4) + 150 154 2.9194739231 79.4429242482 E'' B2 (3) + 151 62 2.9215307428 79.4988931572 E' A1 (1) + 152 109 2.9215307428 79.4988931572 E' B1 (2) + 153 179 2.9349831899 79.8649528520 A1'' A2 (4) + 154 63 2.9390062006 79.9744245387 E' A1 (1) + 155 110 2.9390062006 79.9744245387 E' B1 (2) + 156 180 2.9403114203 80.0099413744 E'' A2 (4) + 157 155 2.9403114203 80.0099413744 E'' B2 (3) + 158 64 2.9555676799 80.4250853012 A1' A1 (1) + 159 65 3.0731278278 83.6240595591 E' A1 (1) + 160 111 3.0731278278 83.6240595591 E' B1 (2) + 161 112 3.2293817175 87.8759440604 A2' B1 (2) + 162 156 3.2977970287 89.7376193226 E'' B2 (3) + 163 181 3.2977970287 89.7376193226 E'' A2 (4) + 164 113 3.4709767474 94.4500790466 E' B1 (2) + 165 66 3.4709767474 94.4500790467 E' A1 (1) + 166 157 3.4865070003 94.8726787119 A2'' B2 (3) + 167 182 3.4907484254 94.9880937562 E'' A2 (4) + 168 158 3.4907484254 94.9880937562 E'' B2 (3) + 169 67 3.5685514206 97.1052208881 E' A1 (1) + 170 114 3.5685514206 97.1052208882 E' B1 (2) + 171 68 3.5782605065 97.3694185486 A1' A1 (1) + 172 183 3.7790438961 102.8330123410 E'' A2 (4) + 173 159 3.7790438961 102.8330123410 E'' B2 (3) + 174 69 3.8379004991 104.4345819327 A1' A1 (1) + 175 160 3.8450563586 104.6293027689 A2'' B2 (3) + 176 115 3.8689172113 105.2785895796 E' B1 (2) + 177 70 3.8689172113 105.2785895797 E' A1 (1) + 178 116 3.9563693608 107.6582835474 A2' B1 (2) + 179 71 3.9944305301 108.6939806196 A1' A1 (1) + 180 117 4.2022832357 114.3499402819 E' B1 (2) + 181 72 4.2022832357 114.3499402819 E' A1 (1) + 182 161 4.4665143309 121.5400339201 A2'' B2 (3) + 183 73 4.5202053424 123.0010406194 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 56.81/ 3.40 seconds. +--executable xvscf finished with status 0 in 3.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283393 AO integrals were read. + 2613359 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959961 AO integrals were read. + 4784145 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298057 AO integrals were read. + 9139206 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576874 AO integrals were read. + 6546667 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5292635 1 83 0.1520104 2 + 2 -1.5044819 1 84 0.3742185 2 + 3 -1.5043076 1 85 0.5405653 2 + 4 -0.8641926 1 86 0.6763526 2 + 5 -0.8076333 1 87 0.7355194 2 + 6 -0.8076249 1 88 0.7709436 2 + 7 -0.7282732 1 89 0.8614839 2 + 8 -0.6651355 1 90 0.9264963 2 + 9 -0.6425903 1 91 1.0144732 2 + 10 -0.6218892 1 92 1.2180169 2 + 11 -0.6038392 1 93 1.2636047 2 + 12 -0.3433917 1 94 1.2883831 2 + 13 -1.5043076 2 95 1.3249735 2 + 14 -0.8076249 2 96 1.4047597 2 + 15 -0.6651355 2 97 1.4464226 2 + 16 -0.6425903 2 98 1.4863322 2 + 17 -0.6317677 2 99 1.5904025 2 + 18 -0.6218892 2 100 1.7223437 2 + 19 -0.3433917 2 101 1.8396493 2 + 20 -1.5291681 3 102 2.1482458 2 + 21 -0.8281655 3 103 2.5091263 2 + 22 -0.6684122 3 104 2.9215307 2 + 23 -0.6663540 3 105 2.9390062 2 + 24 -0.6255169 3 106 3.0731278 2 + 25 -0.6005908 3 107 3.2293817 2 + 26 -0.4811426 3 108 3.4709767 2 + 27 -0.6684122 4 109 3.5685514 2 + 28 -0.6255169 4 110 3.8689172 2 + 29 -0.4811426 4 111 3.9563694 2 + 30 0.0820108 1 112 4.2022832 2 + 31 0.1100934 1 113 0.0918134 3 + 32 0.1340227 1 114 0.1045744 3 + 33 0.1520104 1 115 0.1482957 3 + 34 0.2711474 1 116 0.2125128 3 + 35 0.3475490 1 117 0.4343678 3 + 36 0.3742185 1 118 0.4768999 3 + 37 0.4860634 1 119 0.6523095 3 + 38 0.5360190 1 120 0.7003727 3 + 39 0.5405653 1 121 0.7782761 3 + 40 0.6763526 1 122 0.8712433 3 + 41 0.6965332 1 123 0.9020514 3 + 42 0.7355194 1 124 1.0167755 3 + 43 0.8387827 1 125 1.2279627 3 + 44 0.8614839 1 126 1.2470960 3 + 45 0.9264963 1 127 1.2511338 3 + 46 0.9420224 1 128 1.3470279 3 + 47 0.9909810 1 129 1.3874573 3 + 48 1.0144732 1 130 1.4516034 3 + 49 1.0642223 1 131 1.5020945 3 + 50 1.2180169 1 132 1.6139066 3 + 51 1.2636047 1 133 1.7012186 3 + 52 1.3249735 1 134 1.8179400 3 + 53 1.3355530 1 135 2.1313593 3 + 54 1.4047597 1 136 2.2986759 3 + 55 1.4863322 1 137 2.8412440 3 + 56 1.5802143 1 138 2.9194739 3 + 57 1.5904025 1 139 2.9403114 3 + 58 1.7223437 1 140 3.2977970 3 + 59 1.7574190 1 141 3.4865070 3 + 60 1.8396493 1 142 3.4907484 3 + 61 1.9606825 1 143 3.7790439 3 + 62 2.1138227 1 144 3.8450564 3 + 63 2.1482458 1 145 4.4665143 3 + 64 2.1754727 1 146 0.0918134 4 + 65 2.4842011 1 147 0.2125128 4 + 66 2.5091263 1 148 0.4343678 4 + 67 2.8917828 1 149 0.7003727 4 + 68 2.9215307 1 150 0.8712433 4 + 69 2.9390062 1 151 1.2279627 4 + 70 2.9555677 1 152 1.2511338 4 + 71 3.0731278 1 153 1.3156845 4 + 72 3.4709767 1 154 1.3470279 4 + 73 3.5685514 1 155 1.3874573 4 + 74 3.5782605 1 156 1.5020945 4 + 75 3.8379005 1 157 1.7012186 4 + 76 3.8689172 1 158 2.2986759 4 + 77 3.9944305 1 159 2.9194739 4 + 78 4.2022832 1 160 2.9349832 4 + 79 4.5202053 1 161 2.9403114 4 + 80 0.1100934 2 162 3.2977970 4 + 81 0.1340227 2 163 3.4907484 4 + 82 0.1381932 2 164 3.7790439 4 +------------------------------------------------------------------------ + -1.5292634904834170 -1.5044818639317399 -1.5043076462705560 -0.86419259688310213 -0.80763332162023915 -0.80762493525296686 -0.72827320290131503 -0.66513546125618905 -0.64259026503869177 -0.62188915414261803 -0.60383918104808254 -0.34339174551077428 -1.5043076462704534 -0.80762493525319490 -0.66513546125622125 -0.64259026503885064 -0.63176769952172918 -0.62188915414268275 -0.34339174551228230 -1.5291681454182564 -0.82816549316678079 -0.66841221025657704 -0.66635401325157151 -0.62551692250386959 -0.60059084693321063 -0.48114258500291324 -0.66841221025643827 -0.62551692250356072 -0.48114258500322293 8.2010828879046899E-002 0.11009335829610400 0.13402267330755899 0.15201042776803630 0.27114742614382581 0.34754896789328826 0.37421849764266246 0.48606337356447638 0.53601898510385459 0.54056534514011600 0.67635257914892011 0.69653315335690458 0.73551941307950208 0.83878265257058993 0.86148389848486595 0.92649626590795198 0.94202243106211758 0.99098103658885150 1.0144731650901699 1.0642222672589854 1.2180169103918714 1.2636047073147545 1.3249735256295467 1.3355529742117296 1.4047596809850569 1.4863322132091452 1.5802142922562894 1.5904024792583149 1.7223436742502103 1.7574189971287162 1.8396492663482624 1.9606824943081689 2.1138226669478803 2.1482458460869722 2.1754726828897275 2.4842010787377022 2.5091262735875333 2.8917827790771842 2.9215307428009609 2.9390062005701001 2.9555676798559127 3.0731278277867355 3.4709767474248339 3.5685514205844613 3.5782605065406980 3.8379004991241121 3.8689172113046251 3.9944305301135952 4.2022832356970490 4.5202053424233348 0.11009335829118894 0.13402267330551645 0.13819321252442560 0.15201042776782980 0.37421849761950832 0.54056534510641319 0.67635257911722335 0.73551941307850432 0.77094357860497176 0.86148389847445239 0.92649626589563272 1.0144731650824659 1.2180169103860217 1.2636047073121799 1.2883830856650729 1.3249735256281288 1.4047596809909679 1.4464225883385382 1.4863322132077703 1.5904024791779128 1.7223436742406375 1.8396492663471202 2.1482458460874683 2.5091262735543278 2.9215307428011612 2.9390062005703266 3.0731278277879599 3.2293817175209782 3.4709767474233515 3.5685514205853326 3.8689172113022101 3.9563693607519226 4.2022832356954352 9.1813386586381898E-002 0.10457435815239088 0.14829568275494187 0.21251275551460547 0.43436782234678711 0.47689987546946283 0.65230954480167358 0.70037265495539347 0.77827610056430252 0.87124331491262852 0.90205135255631752 1.0167755149284821 1.2279626818602476 1.2470960398247013 1.2511337515676106 1.3470278841798105 1.3874572725898999 1.4516034093156169 1.5020944553605819 1.6139066440947951 1.7012186001432621 1.8179400340874596 2.1313593195791087 2.2986758611492415 2.8412439855598244 2.9194739231148343 2.9403114203440439 3.2977970286711598 3.4865070002982250 3.4907484253890382 3.7790438960567365 3.8450563586139008 4.4665143309146762 9.1813386586393569E-002 0.21251275551502050 0.43436782234749760 0.70037265495621748 0.87124331491381013 1.2279626818602964 1.2511337515674381 1.3156844578682931 1.3470278841799677 1.3874572725898191 1.5020944553613682 1.7012186001433456 2.2986758611496740 2.9194739231147868 2.9349831898677512 2.9403114203438463 3.2977970286712002 3.4907484253889871 3.7790438960567201 + @CHECKOUT-I, Total execution time (CPU/WALL): 64.91/ 9.63 seconds. +--executable xvtran finished with status 0 in 9.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613889 + PPPH 9060735 + PPHH 1937106 + PHPH 1013600 + PHHH 433393 + HHHH 24654 + + TOTAL 23083377 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.988198884464 a.u. + E2(AA) = -0.336740018747 a.u. + E2(AB) = -1.485295073601 a.u. + E2(TOT) = -2.158775111094 a.u. + Total MP2 energy = -1828.146973995558 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 83 83]-0.07493 [ 12 12 33 33]-0.07493 [ 26 26 113 113]-0.07055 +[ 29 29 146 146]-0.07055 [ 29 26 146 113]-0.06056 [ 26 29 113 146]-0.06056 +[ 26 19 113 83]-0.05877 [ 19 26 83 113]-0.05877 [ 29 12 146 33]-0.05877 +[ 12 29 33 146]-0.05877 [ 29 19 146 83]-0.05427 [ 19 29 83 146]-0.05427 +[ 12 26 33 113]-0.05427 [ 26 12 113 33]-0.05427 [ 19 12 83 33]-0.05203 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7588390412. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.38/ 2.17 seconds. +--executable xintprc finished with status 0 in 2.20 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.158775111094 a.u. + The total correlation energy is -1.700372471541 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13352313E+00. + Largest element of DIIS residual : -0.13352313E+00. + The total correlation energy is -2.129259875390 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13761528E+00. + Largest element of DIIS residual : -0.42626768E-01. + The total correlation energy is -1.940143552490 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52744999E-01. + Largest element of DIIS residual : -0.21628413E-01. + The total correlation energy is -1.945155650869 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18203725E-01. + Largest element of DIIS residual : -0.10791635E-01. + The total correlation energy is -1.971189255063 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55298851E-02. + Largest element of DIIS residual : -0.52541840E-02. + The total correlation energy is -1.971946593766 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.44009684E-02. + Largest element of DIIS residual : -0.29375913E-02. + The total correlation energy is -1.971477317569 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18230253E-02. + Largest element of DIIS residual : -0.94988499E-03. + The total correlation energy is -1.972770832773 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.67124694E-03. + Largest element of DIIS residual : 0.25205125E-03. + The total correlation energy is -1.972405154525 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18249615E-03. + Largest element of DIIS residual : 0.16915849E-03. + The total correlation energy is -1.972323200427 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13348902E-03. + Largest element of DIIS residual : -0.77567308E-04. + The total correlation energy is -1.972397439741 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64649794E-04. + Largest element of DIIS residual : 0.47022221E-04. + The total correlation energy is -1.972365715652 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31528796E-04. + Largest element of DIIS residual : 0.20790212E-04. + The total correlation energy is -1.972384431769 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16916118E-04. + Largest element of DIIS residual : -0.12262931E-04. + The total correlation energy is -1.972387933737 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94537442E-05. + Largest element of DIIS residual : 0.57815132E-05. + The total correlation energy is -1.972385266816 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.60517009E-05. + Largest element of DIIS residual : 0.24254353E-05. + The total correlation energy is -1.972386848720 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18704463E-05. + Largest element of DIIS residual : -0.19331334E-05. + The total correlation energy is -1.972387943264 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15720862E-05. + Largest element of DIIS residual : -0.12076837E-05. + The total correlation energy is -1.972387414185 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.89814063E-06. + Largest element of DIIS residual : -0.90415624E-06. + The total correlation energy is -1.972388036349 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.53383504E-06. + Largest element of DIIS residual : -0.43101049E-06. + The total correlation energy is -1.972387972972 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.34147507E-06. + Largest element of DIIS residual : -0.29141387E-06. + The total correlation energy is -1.972388052261 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17298942E-06. + Largest element of DIIS residual : -0.12355476E-06. + The total correlation energy is -1.972388115647 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75902465E-07. + Largest element of DIIS residual : -0.70658652E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.972388122768 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13386 [ 29 146 ]-0.13110 [ 26 113 ]-0.13110 +[ 11 35 ] 0.07850 [ 27 146 ]-0.06991 [ 22 113 ]-0.06991 +[ 17 82 ] 0.05107 [ 11 38 ] 0.04727 [ 16 83 ]-0.03816 +[ 9 33 ]-0.03816 [ 15 81 ]-0.03806 [ 8 32 ]-0.03806 +[ 24 116 ] 0.03675 [ 28 147 ] 0.03675 [ 23 115 ]-0.03207 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3175492095. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06088 [ 29 29 146 146]-0.06088 [ 19 19 83 83]-0.05374 +[ 12 12 33 33]-0.05374 [ 29 26 146 113]-0.04163 [ 26 29 113 146]-0.04163 +[ 26 11 113 34] 0.04009 [ 11 26 34 113] 0.04009 [ 29 11 146 34] 0.04009 +[ 11 29 34 146] 0.04009 [ 26 19 113 83]-0.03533 [ 19 26 83 113]-0.03533 +[ 29 12 146 33]-0.03533 [ 12 29 33 146]-0.03533 [ 12 12 33 31]-0.03322 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7374288014. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.158775111094 -1828.146973995558 DIIS + 1 -1.700372471541 -1827.688571356005 DIIS + 2 -2.129259875390 -1828.117458759854 DIIS + 3 -1.940143552490 -1827.928342436954 DIIS + 4 -1.945155650869 -1827.933354535333 DIIS + 5 -1.971189255063 -1827.959388139527 DIIS + 6 -1.971946593766 -1827.960145478230 DIIS + 7 -1.971477317569 -1827.959676202032 DIIS + 8 -1.972770832773 -1827.960969717237 DIIS + 9 -1.972405154525 -1827.960604038989 DIIS + 10 -1.972323200427 -1827.960522084891 DIIS + 11 -1.972397439741 -1827.960596324205 DIIS + 12 -1.972365715652 -1827.960564600115 DIIS + 13 -1.972384431769 -1827.960583316232 DIIS + 14 -1.972387933737 -1827.960586818200 DIIS + 15 -1.972385266816 -1827.960584151280 DIIS + 16 -1.972386848720 -1827.960585733184 DIIS + 17 -1.972387943264 -1827.960586827727 DIIS + 18 -1.972387414185 -1827.960586298649 DIIS + 19 -1.972388036349 -1827.960586920812 DIIS + 20 -1.972387972972 -1827.960586857436 DIIS + 21 -1.972388052261 -1827.960586936725 DIIS + 22 -1.972388122768 -1827.960587007231 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960587007231 + E(CCSD + T(CCSD)) = -1828.117277915128 + E(CCSD(T)) = -1828.078572603181 + @CHECKOUT-I, Total execution time (CPU/WALL): 32930.25/ 1040.07 seconds. +--executable xvcc finished with status 0 in 1040.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.78121446E-01. + Largest element of DIIS residual : 0.78121446E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.72805798E-01. + Largest element of DIIS residual : 0.10214404E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11125654E-01. + Largest element of DIIS residual : 0.27469904E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23572275E-02. + Largest element of DIIS residual : -0.17825520E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14546009E-02. + Largest element of DIIS residual : 0.78816630E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.77184646E-03. + Largest element of DIIS residual : 0.56629643E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.38988865E-03. + Largest element of DIIS residual : 0.30963802E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20754495E-03. + Largest element of DIIS residual : 0.12659913E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11862429E-03. + Largest element of DIIS residual : 0.87478252E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34582433E-04. + Largest element of DIIS residual : 0.21903558E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27336543E-04. + Largest element of DIIS residual : 0.10750409E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10696658E-04. + Largest element of DIIS residual : 0.46590298E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.46614081E-05. + Largest element of DIIS residual : 0.25730399E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24331559E-05. + Largest element of DIIS residual : -0.18017975E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14360891E-05. + Largest element of DIIS residual : 0.11483192E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.86003612E-06. + Largest element of DIIS residual : 0.56969878E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.38001890E-06. + Largest element of DIIS residual : 0.37528599E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.33122680E-06. + Largest element of DIIS residual : 0.24178497E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11796748E-06. + Largest element of DIIS residual : -0.66493410E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1418.71/ 47.42 seconds. +--executable xlambda finished with status 0 in 47.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.988198884463600 0.0000000000D+00 + + + calling reload -8822796734314 -8822796734497 -8822796695891 -8822796662402 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000298 + E(SCF)= -1825.988198884463600 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3750879704 -7112.3777299706 A1' A1 (1) + 2 2 -31.9481308437 -869.3528373014 A1' A1 (1) + 3 118 -27.4341289212 -746.5206003207 A2'' B2 (3) + 4 74 -27.4237274475 -746.2375618307 E' B1 (2) + 5 3 -27.4237274475 -746.2375618307 E' A1 (1) + 6 119 -20.6899277180 -563.0015556532 E B2 (3) + 7 4 -20.6899267096 -563.0015282131 E A1 (1) + 8 5 -20.6648817421 -562.3200200001 A1 (1) + 9 75 -20.6648817421 -562.3200200001 B1 (2) + 10 6 -20.6648812109 -562.3200055460 A1 (1) + 11 120 -11.4133373011 -310.5726971737 E B2 (3) + 12 7 -11.4133353441 -310.5726439201 E A1 (1) + 13 8 -11.3976828617 -310.1467182221 A1 (1) + 14 76 -11.3976828617 -310.1467182221 B1 (2) + 15 9 -11.3976827969 -310.1467164587 A1 (1) + 16 10 -4.1277209135 -112.3209963453 A1' A1 (1) + 17 121 -2.7169770095 -73.9327030945 A2'' B2 (3) + 18 11 -2.7041817368 -73.5845260244 E' A1 (1) + 19 77 -2.7041817368 -73.5845260244 E' B1 (2) + 20 12 -1.5292634905 -41.6133751592 A1' A1 (1) + 21 122 -1.5291681454 -41.6107806880 A2'' B2 (3) + 22 13 -1.5044818639 -40.9390328178 A1' A1 (1) + 23 14 -1.5043076463 -40.9342921142 E' A1 (1) + 24 78 -1.5043076463 -40.9342921142 E' B1 (2) + 25 15 -0.8641925969 -23.5158760852 A1' A1 (1) + 26 123 -0.8281654932 -22.5355287532 A2'' B2 (3) + 27 16 -0.8076333216 -21.9768199612 A1 (1) + 28 79 -0.8076249353 -21.9765917566 B1 (2) + 29 17 -0.8076249353 -21.9765917566 A1 (1) + 30 18 -0.7282732029 -19.8173213441 A1' A1 (1) + 31 124 -0.6684122103 -18.1884209225 E'' B2 (3) + 32 162 -0.6684122103 -18.1884209225 E'' A2 (4) + 33 125 -0.6663540133 -18.1324145347 A2'' B2 (3) + 34 80 -0.6651354613 -18.0992560492 E' B1 (2) + 35 19 -0.6651354613 -18.0992560492 E' A1 (1) + 36 81 -0.6425902650 -17.4857700711 E' B1 (2) + 37 20 -0.6425902650 -17.4857700711 E' A1 (1) + 38 82 -0.6317676995 -17.1912730914 A2' B1 (2) + 39 126 -0.6255169225 -17.0211808014 E'' B2 (3) + 40 163 -0.6255169225 -17.0211808014 E'' A2 (4) + 41 83 -0.6218891541 -16.9224642057 E' B1 (2) + 42 21 -0.6218891541 -16.9224642057 E' A1 (1) + 43 22 -0.6038391810 -16.4312994674 A1' A1 (1) + 44 127 -0.6005908469 -16.3429078024 A2'' B2 (3) + 45 164 -0.4811425850 -13.0925553506 E'' A2 (4) + 46 128 -0.4811425850 -13.0925553506 E'' B2 (3) + 47 84 -0.3433917455 -9.3441644435 E' B1 (2) + 48 23 -0.3433917455 -9.3441644435 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0820108289 2.2316281076 A1' A1 (1) + 50 129 0.0918133866 2.4983692637 E'' B2 (3) + 51 165 0.0918133866 2.4983692637 E'' A2 (4) + 52 130 0.1045743582 2.8456129535 A2'' B2 (3) + 53 85 0.1100933583 2.9957925823 E' B1 (2) + 54 25 0.1100933583 2.9957925824 E' A1 (1) + 55 86 0.1340226733 3.6469423476 E' B1 (2) + 56 26 0.1340226733 3.6469423477 E' A1 (1) + 57 87 0.1381932125 3.7604284893 A2' B1 (2) + 58 131 0.1482956828 4.0353306800 A2'' B2 (3) + 59 88 0.1520104278 4.1364140308 E' B1 (2) + 60 27 0.1520104278 4.1364140308 E' A1 (1) + 61 132 0.2125127555 5.7827660677 E'' B2 (3) + 62 166 0.2125127555 5.7827660677 E'' A2 (4) + 63 28 0.2711474261 7.3782965707 A1' A1 (1) + 64 29 0.3475489679 9.4572882156 A1' A1 (1) + 65 89 0.3742184976 10.1830030141 E' B1 (2) + 66 30 0.3742184976 10.1830030147 E' A1 (1) + 67 133 0.4343678223 11.8197493505 E'' B2 (3) + 68 167 0.4343678223 11.8197493505 E'' A2 (4) + 69 134 0.4768998755 12.9771053548 A2'' B2 (3) + 70 31 0.4860633736 13.2264568148 A1' A1 (1) + 71 32 0.5360189851 14.5858181133 A1' A1 (1) + 72 90 0.5405653451 14.7095308584 E' B1 (2) + 73 33 0.5405653451 14.7095308594 E' A1 (1) + 74 135 0.6523095448 17.7502451191 A2'' B2 (3) + 75 91 0.6763525791 18.4044893439 E' B1 (2) + 76 34 0.6763525791 18.4044893448 E' A1 (1) + 77 35 0.6965331534 18.9536306868 A1' A1 (1) + 78 136 0.7003726550 19.0581088369 E'' B2 (3) + 79 168 0.7003726550 19.0581088369 E'' A2 (4) + 80 92 0.7355194131 20.0145007474 E' B1 (2) + 81 36 0.7355194131 20.0145007474 E' A1 (1) + 82 93 0.7709435786 20.9784412972 A2' B1 (2) + 83 137 0.7782761006 21.1779693635 A2'' B2 (3) + 84 37 0.8387826526 22.8244363484 A1' A1 (1) + 85 94 0.8614838985 23.4421686543 E' B1 (2) + 86 38 0.8614838985 23.4421686546 E' A1 (1) + 87 138 0.8712433149 23.7077358768 E'' B2 (3) + 88 169 0.8712433149 23.7077358768 E'' A2 (4) + 89 139 0.9020513526 24.5460652009 A2'' B2 (3) + 90 95 0.9264962659 25.2112451100 E' B1 (2) + 91 39 0.9264962659 25.2112451103 E' A1 (1) + 92 40 0.9420224311 25.6337335430 A1' A1 (1) + 93 41 0.9909810366 26.9659649287 A1' A1 (1) + 94 96 1.0144731651 27.6052182441 E' B1 (2) + 95 42 1.0144731651 27.6052182443 E' A1 (1) + 96 140 1.0167755149 27.6678683685 A2'' B2 (3) + 97 43 1.0642222673 28.9589601372 A1' A1 (1) + 98 97 1.2180169104 33.1439251362 E' B1 (2) + 99 44 1.2180169104 33.1439251364 E' A1 (1) + 100 141 1.2279626819 33.4145633370 E'' B2 (3) + 101 170 1.2279626819 33.4145633370 E'' A2 (4) + 102 142 1.2470960398 33.9352084763 A2'' B2 (3) + 103 171 1.2511337516 34.0450801986 E'' A2 (4) + 104 143 1.2511337516 34.0450801986 E'' B2 (3) + 105 98 1.2636047073 34.3844321567 E' B1 (2) + 106 45 1.2636047073 34.3844321568 E' A1 (1) + 107 99 1.2883830857 35.0586861101 A2' B1 (2) + 108 172 1.3156844579 35.8015942165 A1'' A2 (4) + 109 100 1.3249735256 36.0543626007 E' B1 (2) + 110 46 1.3249735256 36.0543626008 E' A1 (1) + 111 47 1.3355529742 36.3422440323 A1' A1 (1) + 112 144 1.3470278842 36.6544922069 E'' B2 (3) + 113 173 1.3470278842 36.6544922069 E'' A2 (4) + 114 174 1.3874572726 37.7546317956 E'' A2 (4) + 115 145 1.3874572726 37.7546317956 E'' B2 (3) + 116 48 1.4047596810 38.2254542641 E' A1 (1) + 117 101 1.4047596810 38.2254542643 E' B1 (2) + 118 102 1.4464225883 39.3591596097 A2' B1 (2) + 119 146 1.4516034093 39.5001369156 A2'' B2 (3) + 120 103 1.4863322132 40.4451557134 E' B1 (2) + 121 49 1.4863322132 40.4451557134 E' A1 (1) + 122 147 1.5020944554 40.8740681278 E'' B2 (3) + 123 175 1.5020944554 40.8740681279 E'' A2 (4) + 124 50 1.5802142923 42.9998169607 A1' A1 (1) + 125 104 1.5904024792 43.2770516212 E' B1 (2) + 126 51 1.5904024793 43.2770516234 E' A1 (1) + 127 148 1.6139066441 43.9166324643 A2'' B2 (3) + 128 149 1.7012186001 46.2925115757 E'' B2 (3) + 129 176 1.7012186001 46.2925115757 E'' A2 (4) + 130 105 1.7223436742 46.8673540663 E' B1 (2) + 131 52 1.7223436743 46.8673540666 E' A1 (1) + 132 53 1.7574189971 47.8218021253 A1' A1 (1) + 133 150 1.8179400341 49.4686632658 A2'' B2 (3) + 134 106 1.8396492663 50.0594015081 E' B1 (2) + 135 54 1.8396492663 50.0594015081 E' A1 (1) + 136 55 1.9606824943 53.3528830783 A1' A1 (1) + 137 56 2.1138226669 57.5200390299 A1' A1 (1) + 138 151 2.1313593196 57.9972356082 A2'' B2 (3) + 139 57 2.1482458461 58.4567413553 E' A1 (1) + 140 107 2.1482458461 58.4567413553 E' B1 (2) + 141 58 2.1754726829 59.1976212503 A1' A1 (1) + 142 152 2.2986758611 62.5501501701 E'' B2 (3) + 143 177 2.2986758611 62.5501501701 E'' A2 (4) + 144 59 2.4842010787 67.5985479962 A1' A1 (1) + 145 108 2.5091262736 68.2767970287 E' B1 (2) + 146 60 2.5091262736 68.2767970296 E' A1 (1) + 147 153 2.8412439856 77.3141794240 A2'' B2 (3) + 148 61 2.8917827791 78.6894099110 A1' A1 (1) + 149 178 2.9194739231 79.4429242482 E'' A2 (4) + 150 154 2.9194739231 79.4429242482 E'' B2 (3) + 151 62 2.9215307428 79.4988931572 E' A1 (1) + 152 109 2.9215307428 79.4988931572 E' B1 (2) + 153 179 2.9349831899 79.8649528520 A1'' A2 (4) + 154 63 2.9390062006 79.9744245387 E' A1 (1) + 155 110 2.9390062006 79.9744245387 E' B1 (2) + 156 180 2.9403114203 80.0099413744 E'' A2 (4) + 157 155 2.9403114203 80.0099413744 E'' B2 (3) + 158 64 2.9555676799 80.4250853012 A1' A1 (1) + 159 65 3.0731278278 83.6240595591 E' A1 (1) + 160 111 3.0731278278 83.6240595591 E' B1 (2) + 161 112 3.2293817175 87.8759440604 A2' B1 (2) + 162 156 3.2977970287 89.7376193226 E'' B2 (3) + 163 181 3.2977970287 89.7376193226 E'' A2 (4) + 164 113 3.4709767474 94.4500790466 E' B1 (2) + 165 66 3.4709767474 94.4500790467 E' A1 (1) + 166 157 3.4865070003 94.8726787119 A2'' B2 (3) + 167 182 3.4907484254 94.9880937562 E'' A2 (4) + 168 158 3.4907484254 94.9880937562 E'' B2 (3) + 169 67 3.5685514206 97.1052208881 E' A1 (1) + 170 114 3.5685514206 97.1052208882 E' B1 (2) + 171 68 3.5782605065 97.3694185486 A1' A1 (1) + 172 183 3.7790438961 102.8330123410 E'' A2 (4) + 173 159 3.7790438961 102.8330123410 E'' B2 (3) + 174 69 3.8379004991 104.4345819327 A1' A1 (1) + 175 160 3.8450563586 104.6293027689 A2'' B2 (3) + 176 115 3.8689172113 105.2785895796 E' B1 (2) + 177 70 3.8689172113 105.2785895797 E' A1 (1) + 178 116 3.9563693608 107.6582835474 A2' B1 (2) + 179 71 3.9944305301 108.6939806196 A1' A1 (1) + 180 117 4.2022832357 114.3499402819 E' B1 (2) + 181 72 4.2022832357 114.3499402819 E' A1 (1) + 182 161 4.4665143309 121.5400339201 A2'' B2 (3) + 183 73 4.5202053424 123.0010406194 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.47/ 0.56 seconds. +--executable xvscf finished with status 0 in 0.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283393 AO integrals were read. + 4651860 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959961 AO integrals were read. + 7501695 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298057 AO integrals were read. + 14404073 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576874 AO integrals were read. + 9321819 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3750880 1 93 3.5782605 1 + 2 -31.9481308 1 94 3.8379005 1 + 3 -27.4237274 1 95 3.8689172 1 + 4 -20.6899267 1 96 3.9944305 1 + 5 -20.6648817 1 97 4.2022832 1 + 6 -20.6648812 1 98 4.5202053 1 + 7 -11.4133353 1 99 0.1100934 2 + 8 -11.3976829 1 100 0.1340227 2 + 9 -11.3976828 1 101 0.1381932 2 + 10 -4.1277209 1 102 0.1520104 2 + 11 -2.7041817 1 103 0.3742185 2 + 12 -1.5292635 1 104 0.5405653 2 + 13 -1.5044819 1 105 0.6763526 2 + 14 -1.5043076 1 106 0.7355194 2 + 15 -0.8641926 1 107 0.7709436 2 + 16 -0.8076333 1 108 0.8614839 2 + 17 -0.8076249 1 109 0.9264963 2 + 18 -0.7282732 1 110 1.0144732 2 + 19 -0.6651355 1 111 1.2180169 2 + 20 -0.6425903 1 112 1.2636047 2 + 21 -0.6218892 1 113 1.2883831 2 + 22 -0.6038392 1 114 1.3249735 2 + 23 -0.3433917 1 115 1.4047597 2 + 24 -27.4237274 2 116 1.4464226 2 + 25 -20.6648817 2 117 1.4863322 2 + 26 -11.3976829 2 118 1.5904025 2 + 27 -2.7041817 2 119 1.7223437 2 + 28 -1.5043076 2 120 1.8396493 2 + 29 -0.8076249 2 121 2.1482458 2 + 30 -0.6651355 2 122 2.5091263 2 + 31 -0.6425903 2 123 2.9215307 2 + 32 -0.6317677 2 124 2.9390062 2 + 33 -0.6218892 2 125 3.0731278 2 + 34 -0.3433917 2 126 3.2293817 2 + 35 -27.4341289 3 127 3.4709767 2 + 36 -20.6899277 3 128 3.5685514 2 + 37 -11.4133373 3 129 3.8689172 2 + 38 -2.7169770 3 130 3.9563694 2 + 39 -1.5291681 3 131 4.2022832 2 + 40 -0.8281655 3 132 0.0918134 3 + 41 -0.6684122 3 133 0.1045744 3 + 42 -0.6663540 3 134 0.1482957 3 + 43 -0.6255169 3 135 0.2125128 3 + 44 -0.6005908 3 136 0.4343678 3 + 45 -0.4811426 3 137 0.4768999 3 + 46 -0.6684122 4 138 0.6523095 3 + 47 -0.6255169 4 139 0.7003727 3 + 48 -0.4811426 4 140 0.7782761 3 + 49 0.0820108 1 141 0.8712433 3 + 50 0.1100934 1 142 0.9020514 3 + 51 0.1340227 1 143 1.0167755 3 + 52 0.1520104 1 144 1.2279627 3 + 53 0.2711474 1 145 1.2470960 3 + 54 0.3475490 1 146 1.2511338 3 + 55 0.3742185 1 147 1.3470279 3 + 56 0.4860634 1 148 1.3874573 3 + 57 0.5360190 1 149 1.4516034 3 + 58 0.5405653 1 150 1.5020945 3 + 59 0.6763526 1 151 1.6139066 3 + 60 0.6965332 1 152 1.7012186 3 + 61 0.7355194 1 153 1.8179400 3 + 62 0.8387827 1 154 2.1313593 3 + 63 0.8614839 1 155 2.2986759 3 + 64 0.9264963 1 156 2.8412440 3 + 65 0.9420224 1 157 2.9194739 3 + 66 0.9909810 1 158 2.9403114 3 + 67 1.0144732 1 159 3.2977970 3 + 68 1.0642223 1 160 3.4865070 3 + 69 1.2180169 1 161 3.4907484 3 + 70 1.2636047 1 162 3.7790439 3 + 71 1.3249735 1 163 3.8450564 3 + 72 1.3355530 1 164 4.4665143 3 + 73 1.4047597 1 165 0.0918134 4 + 74 1.4863322 1 166 0.2125128 4 + 75 1.5802143 1 167 0.4343678 4 + 76 1.5904025 1 168 0.7003727 4 + 77 1.7223437 1 169 0.8712433 4 + 78 1.7574190 1 170 1.2279627 4 + 79 1.8396493 1 171 1.2511338 4 + 80 1.9606825 1 172 1.3156845 4 + 81 2.1138227 1 173 1.3470279 4 + 82 2.1482458 1 174 1.3874573 4 + 83 2.1754727 1 175 1.5020945 4 + 84 2.4842011 1 176 1.7012186 4 + 85 2.5091263 1 177 2.2986759 4 + 86 2.8917828 1 178 2.9194739 4 + 87 2.9215307 1 179 2.9349832 4 + 88 2.9390062 1 180 2.9403114 4 + 89 2.9555677 1 181 3.2977970 4 + 90 3.0731278 1 182 3.4907484 4 + 91 3.4709767 1 183 3.7790439 4 + 92 3.5685514 1 +------------------------------------------------------------------------ + -261.37508797037611 -31.948130843704298 -27.423727447487536 -20.689926709611512 -20.664881742106502 -20.664881210929099 -11.413335344065633 -11.397682861728480 -11.397682796923933 -4.1277209134939614 -2.7041817368377430 -1.5292634904834170 -1.5044818639317399 -1.5043076462705560 -0.86419259688310213 -0.80763332162023915 -0.80762493525296686 -0.72827320290131503 -0.66513546125618905 -0.64259026503869177 -0.62188915414261803 -0.60383918104808254 -0.34339174551077428 -27.423727447487977 -20.664881742106022 -11.397682861728438 -2.7041817368373753 -1.5043076462704534 -0.80762493525319490 -0.66513546125622125 -0.64259026503885064 -0.63176769952172918 -0.62188915414268275 -0.34339174551228230 -27.434128921233871 -20.689927718014260 -11.413337301099304 -2.7169770094990495 -1.5291681454182564 -0.82816549316678079 -0.66841221025657704 -0.66635401325157151 -0.62551692250386959 -0.60059084693321063 -0.48114258500291324 -0.66841221025643827 -0.62551692250356072 -0.48114258500322293 8.2010828879046899E-002 0.11009335829610400 0.13402267330755899 0.15201042776803630 0.27114742614382581 0.34754896789328826 0.37421849764266246 0.48606337356447638 0.53601898510385459 0.54056534514011600 0.67635257914892011 0.69653315335690458 0.73551941307950208 0.83878265257058993 0.86148389848486595 0.92649626590795198 0.94202243106211758 0.99098103658885150 1.0144731650901699 1.0642222672589854 1.2180169103918714 1.2636047073147545 1.3249735256295467 1.3355529742117296 1.4047596809850569 1.4863322132091452 1.5802142922562894 1.5904024792583149 1.7223436742502103 1.7574189971287162 1.8396492663482624 1.9606824943081689 2.1138226669478803 2.1482458460869722 2.1754726828897275 2.4842010787377022 2.5091262735875333 2.8917827790771842 2.9215307428009609 2.9390062005701001 2.9555676798559127 3.0731278277867355 3.4709767474248339 3.5685514205844613 3.5782605065406980 3.8379004991241121 3.8689172113046251 3.9944305301135952 4.2022832356970490 4.5202053424233348 0.11009335829118894 0.13402267330551645 0.13819321252442560 0.15201042776782980 0.37421849761950832 0.54056534510641319 0.67635257911722335 0.73551941307850432 0.77094357860497176 0.86148389847445239 0.92649626589563272 1.0144731650824659 1.2180169103860217 1.2636047073121799 1.2883830856650729 1.3249735256281288 1.4047596809909679 1.4464225883385382 1.4863322132077703 1.5904024791779128 1.7223436742406375 1.8396492663471202 2.1482458460874683 2.5091262735543278 2.9215307428011612 2.9390062005703266 3.0731278277879599 3.2293817175209782 3.4709767474233515 3.5685514205853326 3.8689172113022101 3.9563693607519226 4.2022832356954352 9.1813386586381898E-002 0.10457435815239088 0.14829568275494187 0.21251275551460547 0.43436782234678711 0.47689987546946283 0.65230954480167358 0.70037265495539347 0.77827610056430252 0.87124331491262852 0.90205135255631752 1.0167755149284821 1.2279626818602476 1.2470960398247013 1.2511337515676106 1.3470278841798105 1.3874572725898999 1.4516034093156169 1.5020944553605819 1.6139066440947951 1.7012186001432621 1.8179400340874596 2.1313593195791087 2.2986758611492415 2.8412439855598244 2.9194739231148343 2.9403114203440439 3.2977970286711598 3.4865070002982250 3.4907484253890382 3.7790438960567365 3.8450563586139008 4.4665143309146762 9.1813386586393569E-002 0.21251275551502050 0.43436782234749760 0.70037265495621748 0.87124331491381013 1.2279626818602964 1.2511337515674381 1.3156844578682931 1.3470278841799677 1.3874572725898191 1.5020944553613682 1.7012186001433456 2.2986758611496740 2.9194739231147868 2.9349831898677512 2.9403114203438463 3.2977970286712002 3.4907484253889871 3.7790438960567201 + @CHECKOUT-I, Total execution time (CPU/WALL): 81.38/ 11.99 seconds. +--executable xvtran finished with status 0 in 12.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613889 + PPPH 15037395 + PPHH 5336410 + PHPH 2754452 + PHHH 1955685 + HHHH 181616 + + TOTAL 35879447 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.76/ 3.06 seconds. +--executable xintprc finished with status 0 in 3.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.86/ 1.86 seconds. +--executable xfillfc finished with status 0 in 1.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00136 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98372 1.98354 1.98352 1.98352 1.98343 + 1.96565 1.96527 1.96524 1.96524 1.96478 1.95747 1.94195 1.94195 + 1.94153 1.94119 1.94119 1.94020 1.94020 1.93904 1.93450 1.93450 + 1.93432 1.93432 1.93117 1.91785 1.90174 1.90174 1.87957 1.87957 + 0.11987 0.11987 0.10680 0.10680 0.07851 0.07783 0.07461 0.07384 + 0.07384 0.06354 0.06354 0.02745 0.02606 0.02606 0.02560 0.02379 + 0.02253 0.02253 0.01979 0.01688 0.01688 0.01493 0.01215 0.01215 + 0.01175 0.01168 0.01146 0.01032 0.01032 0.00929 0.00876 0.00876 + 0.00829 0.00826 0.00818 0.00818 0.00801 0.00801 0.00791 0.00791 + 0.00760 0.00760 0.00718 0.00718 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00492 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00125 0.00125 0.00121 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00007 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 320.64/ 15.37 seconds. +--executable xdens finished with status 0 in 15.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.73/ 4.04 seconds. +--executable xanti finished with status 0 in 4.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 68.51/ 3.31 seconds. +--executable xbcktrn finished with status 0 in 3.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000000 + C #2 y -2.9143574528 + C #2 z -0.0000000000 + C #3 x -2.4896890298 + C #3 z -1.4374226316 + C #4 z 1.4374226316 + O #5 y 3.4614633756 + O #5 z 0.0000000000 + O #6 x 2.9580864117 + O #6 z 1.7078519861 + O #7 z -1.7078519861 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -1.4571787264 -0.0000000000 + C #2 2 0.0000000000 1.4571787264 -0.0000000000 + C #3 1 -1.2448445149 0.0000000000 -0.7187113158 + C #3 2 1.2448445149 0.0000000000 -0.7187113158 + C #4 0.0000000000 0.0000000000 1.4374226316 + O #5 1 0.0000000000 1.7307316878 0.0000000000 + O #5 2 0.0000000000 -1.7307316878 0.0000000000 + O #6 1 1.4790432058 0.0000000000 0.8539259930 + O #6 2 -1.4790432058 0.0000000000 0.8539259930 + O #7 0.0000000000 0.0000000000 -1.7078519861 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000002 + C #2 y -5.8841041360 + C #2 z 0.0000000002 + C #3 x -7.9832236798 + C #3 z -4.6091163405 + C #4 z 4.6091163399 + O #5 y -121.8984813936 + O #5 z -0.0000000000 + O #6 x -104.0304940132 + O #6 z -60.0620337224 + O #7 z 60.0620337230 + + + FE#1 0.0000000000 0.0000000000 -0.0000000002 + C #2 1 0.0000000000 -2.9420520680 0.0000000001 + C #2 2 0.0000000000 2.9420520680 0.0000000001 + C #3 1 -3.9916118399 0.0000000000 -2.3045581702 + C #3 2 3.9916118399 0.0000000000 -2.3045581702 + C #4 0.0000000000 0.0000000000 4.6091163399 + O #5 1 0.0000000000 -60.9492406968 -0.0000000000 + O #5 2 0.0000000000 60.9492406968 -0.0000000000 + O #6 1 -52.0152470066 0.0000000000 -30.0310168612 + O #6 2 52.0152470066 0.0000000000 -30.0310168612 + O #7 0.0000000000 0.0000000000 60.0620337230 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000000 + C #2 y -1.5657805019 + C #2 z -0.0000000000 + C #3 x -1.2378359347 + C #3 z -0.7146649101 + C #4 z 0.7146649101 + O #5 y 1.5980580960 + O #5 z 0.0000000000 + O #6 x 1.3563454592 + O #6 z 0.7830864160 + O #7 z -0.7830864160 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.7828902510 -0.0000000000 + C #2 2 0.0000000000 0.7828902510 -0.0000000000 + C #3 1 -0.6189179673 0.0000000000 -0.3573324550 + C #3 2 0.6189179673 0.0000000000 -0.3573324550 + C #4 0.0000000000 0.0000000000 0.7146649101 + O #5 1 0.0000000000 0.7990290480 0.0000000000 + O #5 2 0.0000000000 -0.7990290480 0.0000000000 + O #6 1 0.6781727296 0.0000000000 0.3915432080 + O #6 2 -0.6781727296 0.0000000000 0.3915432080 + O #7 0.0000000000 0.0000000000 -0.7830864160 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.21 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000002 + C #2 y -7.9460958439 + C #2 z -0.0000000002 + C #3 x -4.2158663088 + C #3 z -2.4340315483 + C #4 z 2.4340315488 + O #5 y 71.5091586064 + O #5 z 0.0000000000 + O #6 x 60.8962492990 + O #6 z 35.1584659254 + O #7 z -35.1584659259 + + + FE#1 0.0000000000 0.0000000000 0.0000000002 + C #2 1 0.0000000000 -3.9730479219 -0.0000000001 + C #2 2 0.0000000000 3.9730479219 -0.0000000001 + C #3 1 -2.1079331544 0.0000000000 -1.2170157741 + C #3 2 2.1079331544 0.0000000000 -1.2170157741 + C #4 0.0000000000 0.0000000000 2.4340315488 + O #5 1 0.0000000000 35.7545793032 0.0000000000 + O #5 2 0.0000000000 -35.7545793032 0.0000000000 + O #6 1 30.4481246495 0.0000000000 17.5792329627 + O #6 2 -30.4481246495 0.0000000000 17.5792329627 + O #7 0.0000000000 0.0000000000 -35.1584659259 + + + Evaluation of 2e integral derivatives required 88.18 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0059108769 + C #2 z 0.0000000000 + C #3 x -0.0004034963 + C #3 z -0.0002329587 + C #4 z 0.0002329587 + O #5 y 0.0048686603 + O #5 z -0.0000000000 + O #6 x 0.0000686147 + O #6 z 0.0000396147 + O #7 z -0.0000396147 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0029554385 0.0000000000 + C #2 2 0.0000000000 0.0029554385 0.0000000000 + C #3 1 -0.0002017481 0.0000000000 -0.0001164793 + C #3 2 0.0002017481 0.0000000000 -0.0001164793 + C #4 0.0000000000 0.0000000000 0.0002329587 + O #5 1 0.0000000000 0.0024343302 -0.0000000000 + O #5 2 0.0000000000 -0.0024343302 -0.0000000000 + O #6 1 0.0000343073 0.0000000000 0.0000198073 + O #6 2 -0.0000343073 0.0000000000 0.0000198073 + O #7 0.0000000000 0.0000000000 -0.0000396147 + + + Molecular gradient norm 0.768E-02 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 91.36/ 53.93 seconds. +--executable xvdint finished with status 0 in 53.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000017 + 0.000000000000000 -0.002955438474779 0.000000000000083 + 0.000000000000000 0.002955438474779 0.000000000000083 + -0.000201748128002 0.000000000000000 -0.000116479336214 + 0.000201748128002 0.000000000000000 -0.000116479336214 + 0.000000000000000 0.000000000000000 0.000232958671407 + 0.000000000000000 0.002434330160834 -0.000000000000019 + 0.000000000000000 -0.002434330160834 -0.000000000000019 + 0.000034307331758 0.000000000000000 0.000019807347055 + -0.000034307331758 0.000000000000000 0.000019807347055 + 0.000000000000000 0.000000000000000 -0.000039614693652 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.460559237845680 0.002955438474779 + [rFeCE] 3.460065456547842 0.000232958671884 + [a90 ] 1.570796326794897 0.000000000000080 + [rFeCE] 3.460065456547842 0.000232958671884 + [a120 ] 2.094395102393195 -0.000000000000562 + [dn90 ] -1.570796326794897 0.000000000000285 + [rFeCE] 3.460065456547842 0.000232958671884 + [a120 ] 2.094395102393195 -0.000000000000562 + [d90 ] 1.570796326794897 -0.000000000000055 + [rFeCA] 3.460559237845680 0.002955438474779 + [a90 ] 1.570796326794897 0.000000000000080 + [dn90 ] -1.570796326794897 0.000000000000285 + [rFeOA] 5.639465569745045 -0.002434330160834 + [a90 ] 1.570796326794897 0.000000000000080 + [d90 ] 1.570796326794897 -0.000000000000055 + [rFeOA] 5.639465569745045 -0.002434330160834 + [a90 ] 1.570796326794897 0.000000000000080 + [dn90 ] -1.570796326794897 0.000000000000285 + [rFeOE] 5.646679315477964 -0.000039614694128 + [a90 ] 1.570796326794897 0.000000000000080 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.646679315477963 -0.000039614694128 + [a90 ] 1.570796326794897 0.000000000000080 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.646679315477963 -0.000039614694128 + [a90 ] 1.570796326794897 0.000000000000080 + [d0 ] -0.000000000000000 -0.000000000000000 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.453668 0.271373 -1.296725 -0.095547 + rFeCE 0.271373 1.584450 -0.094684 -0.596940 + rFeOA -1.296725 -0.094684 1.385503 0.229078 + rFeOE -0.095547 -0.596940 0.229078 1.555363 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.688907 0.113411 0.305338 0.647544 + rFeCE -0.127913 0.688062 -0.639932 0.317325 + rFeOA 0.703715 0.131777 -0.309334 -0.625885 + rFeOE -0.117600 0.704516 0.633694 -0.297085 + The eigenvalues of the Hessian matrix: + 0.09499 0.99983 2.00032 2.88384 + Gradients along Hessian eigenvectors: + 0.00041 0.00025 0.00204 0.00501 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00339. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0029554385 -0.0016691988 1.8312490766 1.8295798779 + rFeCE 0.0002329587 0.0001484119 1.8309877788 1.8311361908 + rFeOA -0.0024343302 -0.0006327743 2.9842766465 2.9836438722 + rFeOE -0.0000396147 0.0000628091 2.9880939963 2.9881568054 +-------------------------------------------------------------------------- + Minimum force: 0.000039615 / RMS force: 0.001918099 + Updating structure... + Rotational constants (in cm-1): + 0.0263524434 0.0263524434 0.0306965855 + Rotational constants (in MHz): + 790.0264879730 790.0264879730 920.2606117113 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45740491 -0.00000000 + C 6 -2.99674747 0.00000000 -1.73017296 + C 6 -0.00000000 -0.00000000 3.46034591 + C 6 2.99674747 0.00000000 -1.73017296 + C 6 -0.00000000 3.45740491 0.00000000 + O 8 0.00000000 -5.63826980 -0.00000000 + O 8 -0.00000000 5.63826980 0.00000000 + O 8 -4.89027052 0.00000000 -2.82339900 + O 8 -0.00000000 -0.00000000 5.64679801 + O 8 4.89027052 -0.00000000 -2.82339900 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82958 0.00000 + C [ 3] 1.83114 2.58852 0.00000 + C [ 4] 1.83114 2.58852 3.17162 0.00000 + C [ 5] 1.83114 2.58852 3.17162 3.17162 0.00000 + C [ 6] 1.82958 3.65916 2.58852 2.58852 2.58852 + O [ 7] 2.98364 1.15406 3.50074 3.50074 3.50074 + O [ 8] 2.98364 4.81322 3.50074 3.50074 3.50074 + O [ 9] 2.98816 3.50378 1.15702 4.21353 4.21353 + O [10] 2.98816 3.50378 4.21353 1.15702 4.21353 + O [11] 2.98816 3.50378 4.21353 4.21353 1.15702 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81322 0.00000 + O [ 8] 1.15406 5.96729 0.00000 + O [ 9] 3.50378 4.22270 4.22270 0.00000 + O [10] 3.50378 4.22270 4.22270 5.17564 0.00000 + O [11] 3.50378 4.22270 4.22270 5.17564 5.17564 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263524434 0.0306965855 0.0263524434 + Rotational constants (in MHz): + 790.0264879730 920.2606117113 790.0264879730 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.43/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 794.2206139728 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.18/ 0.12 SECONDS. + @TWOEL-I, 4283407 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298096 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6959991 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8576923 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33118417. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 50.09/ 17.94 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 51.47/ 18.08 seconds. +--executable xvmol finished with status 0 in 18.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.984292897589512 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.987571497602403 0.2616070680D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.987572346553407 0.6230310991D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.987572732356057 0.1127583349D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.987572815932708 0.9231422830D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.987572870908934 0.3693992647D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.987572898625785 0.2566209725D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.987572907525191 0.1357421723D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.987572910897597 0.1439388753D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.987572912960786 0.1376747603D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.987572913009444 0.2438867162D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.987572913079930 0.4365006461D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.987572913049917 0.2188187152D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.987572913055374 0.5336957347D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.987572913044914 0.1690728504D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1825.987572913042186 0.2325868502D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000526 + E(SCF)= -1825.987572913065833 0.5264720082D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3753206718 -7112.3840620974 A1' A1 (1) + 2 2 -31.9484018787 -869.3602125377 A1' A1 (1) + 3 118 -27.4344306739 -746.5288114284 A2'' B2 (3) + 4 74 -27.4239762427 -746.2443318924 E' B1 (2) + 5 3 -27.4239762427 -746.2443318924 E' A1 (1) + 6 119 -20.6896979953 -562.9953045804 E B2 (3) + 7 4 -20.6896969852 -562.9952770942 E A1 (1) + 8 5 -20.6650770211 -562.3253338111 A1 (1) + 9 75 -20.6650770211 -562.3253338110 B1 (2) + 10 6 -20.6650764890 -562.3253193319 A1 (1) + 11 120 -11.4135237182 -310.5777698422 E B2 (3) + 12 7 -11.4135217589 -310.5777165249 E A1 (1) + 13 8 -11.3978846107 -310.1522080905 A1 (1) + 14 76 -11.3978846107 -310.1522080905 B1 (2) + 15 9 -11.3978845379 -310.1522061085 A1 (1) + 16 10 -4.1279661344 -112.3276691453 A1' A1 (1) + 17 121 -2.7173079797 -73.9417092521 A2'' B2 (3) + 18 11 -2.7043922347 -73.5902539617 E' A1 (1) + 19 77 -2.7043922347 -73.5902539617 E' B1 (2) + 20 12 -1.5283504836 -41.5885309787 A1' A1 (1) + 21 122 -1.5282517604 -41.5858445840 A2'' B2 (3) + 22 13 -1.5047159675 -40.9454030988 A1' A1 (1) + 23 14 -1.5045440281 -40.9407243912 E' A1 (1) + 24 78 -1.5045440281 -40.9407243911 E' B1 (2) + 25 15 -0.8644084420 -23.5217495294 A1' A1 (1) + 26 123 -0.8279801403 -22.5304850454 A2'' B2 (3) + 27 16 -0.8077974900 -21.9812872110 E' A1 (1) + 28 79 -0.8077974900 -21.9812872110 E' B1 (2) + 29 17 -0.8075648856 -21.9749577213 A1' A1 (1) + 30 18 -0.7283178253 -19.8185355823 A1' A1 (1) + 31 124 -0.6681077135 -18.1801351455 E'' B2 (3) + 32 162 -0.6681077135 -18.1801351455 E'' A2 (4) + 33 125 -0.6663541139 -18.1324172723 A2'' B2 (3) + 34 19 -0.6648470418 -18.0914077573 E' A1 (1) + 35 80 -0.6648470418 -18.0914077572 E' B1 (2) + 36 81 -0.6427674876 -17.4905925429 E' B1 (2) + 37 20 -0.6427674876 -17.4905925429 E' A1 (1) + 38 82 -0.6319542062 -17.1963481957 A2' B1 (2) + 39 126 -0.6255213065 -17.0213000953 E'' B2 (3) + 40 163 -0.6255213065 -17.0213000952 E'' A2 (4) + 41 21 -0.6218045142 -16.9201610369 E' A1 (1) + 42 83 -0.6218045142 -16.9201610369 E' B1 (2) + 43 22 -0.6040601207 -16.4373115422 A1' A1 (1) + 44 127 -0.6006832670 -16.3454226790 A2'' B2 (3) + 45 164 -0.4811497340 -13.0927498853 E'' A2 (4) + 46 128 -0.4811497340 -13.0927498853 E'' B2 (3) + 47 84 -0.3436673680 -9.3516645121 E' B1 (2) + 48 23 -0.3436673680 -9.3516645121 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819686867 2.2304813603 A1' A1 (1) + 50 129 0.0917129262 2.4956355972 E'' B2 (3) + 51 165 0.0917129262 2.4956355972 E'' A2 (4) + 52 130 0.1045409521 2.8447039277 A2'' B2 (3) + 53 85 0.1100108942 2.9935486204 E' B1 (2) + 54 25 0.1100108942 2.9935486204 E' A1 (1) + 55 86 0.1337064819 3.6383383422 E' B1 (2) + 56 26 0.1337064819 3.6383383422 E' A1 (1) + 57 87 0.1380965596 3.7577984288 A2' B1 (2) + 58 131 0.1482648641 4.0344920619 A2'' B2 (3) + 59 88 0.1518372869 4.1317026277 E' B1 (2) + 60 27 0.1518372869 4.1317026277 E' A1 (1) + 61 132 0.2123519788 5.7783911097 E'' B2 (3) + 62 166 0.2123519788 5.7783911097 E'' A2 (4) + 63 28 0.2710011428 7.3743159974 A1' A1 (1) + 64 29 0.3474217405 9.4538261819 A1' A1 (1) + 65 89 0.3740769702 10.1791518562 E' B1 (2) + 66 30 0.3740769702 10.1791518567 E' A1 (1) + 67 167 0.4340943436 11.8123076166 E'' A2 (4) + 68 133 0.4340943436 11.8123076167 E'' B2 (3) + 69 134 0.4768058457 12.9745466761 A2'' B2 (3) + 70 31 0.4859900153 13.2244606352 A1' A1 (1) + 71 32 0.5359838765 14.5848627610 A1' A1 (1) + 72 90 0.5404350402 14.7059850805 E' B1 (2) + 73 33 0.5404350402 14.7059850807 E' A1 (1) + 74 135 0.6522496103 17.7486142193 A2'' B2 (3) + 75 91 0.6762582080 18.4019213757 E' B1 (2) + 76 34 0.6762582081 18.4019213767 E' A1 (1) + 77 35 0.6964907829 18.9524777293 A1' A1 (1) + 78 168 0.7004780625 19.0609771206 E'' A2 (4) + 79 136 0.7004780625 19.0609771206 E'' B2 (3) + 80 36 0.7357654465 20.0211956577 E' A1 (1) + 81 92 0.7357654465 20.0211956577 E' B1 (2) + 82 93 0.7707524153 20.9732394790 A2' B1 (2) + 83 137 0.7782739918 21.1779119806 A2'' B2 (3) + 84 37 0.8389812725 22.8298410725 A1' A1 (1) + 85 94 0.8613776064 23.4392762989 E' B1 (2) + 86 38 0.8613776064 23.4392762989 E' A1 (1) + 87 169 0.8715746210 23.7167511745 E'' A2 (4) + 88 138 0.8715746210 23.7167511745 E'' B2 (3) + 89 139 0.9009673371 24.5165676405 A2'' B2 (3) + 90 95 0.9263729941 25.2078907148 E' B1 (2) + 91 39 0.9263729941 25.2078907151 E' A1 (1) + 92 40 0.9414031130 25.6168810428 A1' A1 (1) + 93 41 0.9910389034 26.9675395659 A1' A1 (1) + 94 42 1.0143244357 27.6011711112 E' A1 (1) + 95 96 1.0143244357 27.6011711112 E' B1 (2) + 96 140 1.0173909760 27.6846159167 A2'' B2 (3) + 97 43 1.0643865124 28.9634294742 A1' A1 (1) + 98 97 1.2180143628 33.1438558136 E' B1 (2) + 99 44 1.2180143628 33.1438558137 E' A1 (1) + 100 141 1.2277933374 33.4099552389 E'' B2 (3) + 101 170 1.2277933374 33.4099552389 E'' A2 (4) + 102 142 1.2471321243 33.9361903848 A2'' B2 (3) + 103 143 1.2511591591 34.0457715725 E'' B2 (3) + 104 171 1.2511591591 34.0457715725 E'' A2 (4) + 105 45 1.2636860256 34.3866449392 E' A1 (1) + 106 98 1.2636860256 34.3866449393 E' B1 (2) + 107 99 1.2882253889 35.0543949637 A2' B1 (2) + 108 172 1.3155007607 35.7965955637 A1'' A2 (4) + 109 46 1.3247488901 36.0482499578 E' A1 (1) + 110 100 1.3247488901 36.0482499579 E' B1 (2) + 111 47 1.3350283404 36.3279680207 A1' A1 (1) + 112 173 1.3470204281 36.6542893153 E'' A2 (4) + 113 144 1.3470204281 36.6542893154 E'' B2 (3) + 114 174 1.3874965300 37.7557000431 E'' A2 (4) + 115 145 1.3874965300 37.7557000431 E'' B2 (3) + 116 101 1.4046322502 38.2219866955 E' B1 (2) + 117 48 1.4046322502 38.2219866958 E' A1 (1) + 118 102 1.4462857535 39.3554361453 A2' B1 (2) + 119 146 1.4519157085 39.5086350087 A2'' B2 (3) + 120 49 1.4861491777 40.4401750643 E' A1 (1) + 121 103 1.4861491777 40.4401750645 E' B1 (2) + 122 175 1.5017031641 40.8634205521 E'' A2 (4) + 123 147 1.5017031641 40.8634205522 E'' B2 (3) + 124 50 1.5801754955 42.9987612469 A1' A1 (1) + 125 104 1.5899641694 43.2651246052 E' B1 (2) + 126 51 1.5899641695 43.2651246086 E' A1 (1) + 127 148 1.6133094541 43.9003820990 A2'' B2 (3) + 128 176 1.7015304995 46.3009987900 E'' A2 (4) + 129 149 1.7015304995 46.3009987900 E'' B2 (3) + 130 105 1.7226316422 46.8751900728 E' B1 (2) + 131 52 1.7226316423 46.8751900754 E' A1 (1) + 132 53 1.7577360580 47.8304297902 A1' A1 (1) + 133 150 1.8188267725 49.4927926450 A2'' B2 (3) + 134 106 1.8395206656 50.0559021044 E' B1 (2) + 135 54 1.8395206657 50.0559021054 E' A1 (1) + 136 55 1.9603232416 53.3431073153 A1' A1 (1) + 137 56 2.1135376579 57.5122835396 A1' A1 (1) + 138 151 2.1311806954 57.9923749986 A2'' B2 (3) + 139 107 2.1479798368 58.4495028742 E' B1 (2) + 140 57 2.1479798368 58.4495028745 E' A1 (1) + 141 58 2.1763213935 59.2207158410 A1' A1 (1) + 142 177 2.2994265799 62.5705782665 E'' A2 (4) + 143 152 2.2994265799 62.5705782665 E'' B2 (3) + 144 59 2.4846746676 67.6114350030 A1' A1 (1) + 145 108 2.5090289325 68.2741482426 E' B1 (2) + 146 60 2.5090289325 68.2741482452 E' A1 (1) + 147 153 2.8414903423 77.3208831327 A2'' B2 (3) + 148 61 2.8916820557 78.6866690877 A1' A1 (1) + 149 178 2.9195324268 79.4445162134 E'' A2 (4) + 150 154 2.9195324268 79.4445162134 E'' B2 (3) + 151 109 2.9216090803 79.5010248278 E' B1 (2) + 152 62 2.9216090803 79.5010248278 E' A1 (1) + 153 179 2.9348257773 79.8606694394 A1'' A2 (4) + 154 63 2.9388781792 79.9709409010 E' A1 (1) + 155 110 2.9388781792 79.9709409011 E' B1 (2) + 156 180 2.9401546561 80.0056756017 E'' A2 (4) + 157 155 2.9401546561 80.0056756017 E'' B2 (3) + 158 64 2.9554450598 80.4217486388 A1' A1 (1) + 159 65 3.0730754626 83.6226346313 E' A1 (1) + 160 111 3.0730754627 83.6226346313 E' B1 (2) + 161 112 3.2292571869 87.8725554093 A2' B1 (2) + 162 156 3.2977248153 89.7356542961 E'' B2 (3) + 163 181 3.2977248153 89.7356542961 E'' A2 (4) + 164 66 3.4706688136 94.4416997401 E' A1 (1) + 165 113 3.4706688136 94.4416997402 E' B1 (2) + 166 157 3.4863886990 94.8694595707 A2'' B2 (3) + 167 182 3.4903955206 94.9784907276 E'' A2 (4) + 168 158 3.4903955206 94.9784907276 E'' B2 (3) + 169 114 3.5684375062 97.1021211188 E' B1 (2) + 170 67 3.5684375062 97.1021211188 E' A1 (1) + 171 68 3.5776067081 97.3516277883 A1' A1 (1) + 172 183 3.7788848399 102.8286842026 E'' A2 (4) + 173 159 3.7788848399 102.8286842026 E'' B2 (3) + 174 69 3.8378318102 104.4327128124 A1' A1 (1) + 175 160 3.8439232176 104.5984684337 A2'' B2 (3) + 176 115 3.8693086979 105.2892424704 E' B1 (2) + 177 70 3.8693086979 105.2892424704 E' A1 (1) + 178 116 3.9560173147 107.6487038865 A2' B1 (2) + 179 71 3.9945180982 108.6963634697 A1' A1 (1) + 180 117 4.2023994065 114.3531014512 E' B1 (2) + 181 72 4.2023994065 114.3531014512 E' A1 (1) + 182 161 4.4687242272 121.6001682539 A2'' B2 (3) + 183 73 4.5200471640 122.9967363644 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 53.30/ 3.24 seconds. +--executable xvscf finished with status 0 in 3.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283407 AO integrals were read. + 2613306 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959991 AO integrals were read. + 4784105 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298096 AO integrals were read. + 9138959 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576923 AO integrals were read. + 6546504 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5283505 1 83 0.1518373 2 + 2 -1.5047160 1 84 0.3740770 2 + 3 -1.5045440 1 85 0.5404350 2 + 4 -0.8644084 1 86 0.6762582 2 + 5 -0.8077975 1 87 0.7357654 2 + 6 -0.8075649 1 88 0.7707524 2 + 7 -0.7283178 1 89 0.8613776 2 + 8 -0.6648470 1 90 0.9263730 2 + 9 -0.6427675 1 91 1.0143244 2 + 10 -0.6218045 1 92 1.2180144 2 + 11 -0.6040601 1 93 1.2636860 2 + 12 -0.3436674 1 94 1.2882254 2 + 13 -1.5045440 2 95 1.3247489 2 + 14 -0.8077975 2 96 1.4046323 2 + 15 -0.6648470 2 97 1.4462858 2 + 16 -0.6427675 2 98 1.4861492 2 + 17 -0.6319542 2 99 1.5899642 2 + 18 -0.6218045 2 100 1.7226316 2 + 19 -0.3436674 2 101 1.8395207 2 + 20 -1.5282518 3 102 2.1479798 2 + 21 -0.8279801 3 103 2.5090289 2 + 22 -0.6681077 3 104 2.9216091 2 + 23 -0.6663541 3 105 2.9388782 2 + 24 -0.6255213 3 106 3.0730755 2 + 25 -0.6006833 3 107 3.2292572 2 + 26 -0.4811497 3 108 3.4706688 2 + 27 -0.6681077 4 109 3.5684375 2 + 28 -0.6255213 4 110 3.8693087 2 + 29 -0.4811497 4 111 3.9560173 2 + 30 0.0819687 1 112 4.2023994 2 + 31 0.1100109 1 113 0.0917129 3 + 32 0.1337065 1 114 0.1045410 3 + 33 0.1518373 1 115 0.1482649 3 + 34 0.2710011 1 116 0.2123520 3 + 35 0.3474217 1 117 0.4340943 3 + 36 0.3740770 1 118 0.4768058 3 + 37 0.4859900 1 119 0.6522496 3 + 38 0.5359839 1 120 0.7004781 3 + 39 0.5404350 1 121 0.7782740 3 + 40 0.6762582 1 122 0.8715746 3 + 41 0.6964908 1 123 0.9009673 3 + 42 0.7357654 1 124 1.0173910 3 + 43 0.8389813 1 125 1.2277933 3 + 44 0.8613776 1 126 1.2471321 3 + 45 0.9263730 1 127 1.2511592 3 + 46 0.9414031 1 128 1.3470204 3 + 47 0.9910389 1 129 1.3874965 3 + 48 1.0143244 1 130 1.4519157 3 + 49 1.0643865 1 131 1.5017032 3 + 50 1.2180144 1 132 1.6133095 3 + 51 1.2636860 1 133 1.7015305 3 + 52 1.3247489 1 134 1.8188268 3 + 53 1.3350283 1 135 2.1311807 3 + 54 1.4046323 1 136 2.2994266 3 + 55 1.4861492 1 137 2.8414903 3 + 56 1.5801755 1 138 2.9195324 3 + 57 1.5899642 1 139 2.9401547 3 + 58 1.7226316 1 140 3.2977248 3 + 59 1.7577361 1 141 3.4863887 3 + 60 1.8395207 1 142 3.4903955 3 + 61 1.9603232 1 143 3.7788848 3 + 62 2.1135377 1 144 3.8439232 3 + 63 2.1479798 1 145 4.4687242 3 + 64 2.1763214 1 146 0.0917129 4 + 65 2.4846747 1 147 0.2123520 4 + 66 2.5090289 1 148 0.4340943 4 + 67 2.8916821 1 149 0.7004781 4 + 68 2.9216091 1 150 0.8715746 4 + 69 2.9388782 1 151 1.2277933 4 + 70 2.9554451 1 152 1.2511592 4 + 71 3.0730755 1 153 1.3155008 4 + 72 3.4706688 1 154 1.3470204 4 + 73 3.5684375 1 155 1.3874965 4 + 74 3.5776067 1 156 1.5017032 4 + 75 3.8378318 1 157 1.7015305 4 + 76 3.8693087 1 158 2.2994266 4 + 77 3.9945181 1 159 2.9195324 4 + 78 4.2023994 1 160 2.9348258 4 + 79 4.5200472 1 161 2.9401547 4 + 80 0.1100109 2 162 3.2977248 4 + 81 0.1337065 2 163 3.4903955 4 + 82 0.1380966 2 164 3.7788848 4 +------------------------------------------------------------------------ + -1.5283504835975530 -1.5047159674663162 -1.5045440281128204 -0.86440844199903122 -0.80779749003864754 -0.80756488555756356 -0.72831782533683831 -0.66484704181745680 -0.64276748762868086 -0.62180451424127858 -0.60406012074481052 -0.34366736797657865 -1.5045440281122267 -0.80779749003802048 -0.66484704181724641 -0.64276748762904123 -0.63195420618334364 -0.62180451424102789 -0.34366736797802144 -1.5282517604005450 -0.82798014030556122 -0.66810771353621168 -0.66635411385524568 -0.62552130647129667 -0.60068326695226626 -0.48114973402419531 -0.66810771353603049 -0.62552130647076831 -0.48114973402424488 8.1968686691136591E-002 0.11001089420447124 0.13370648190558190 0.15183728687964460 0.27100114275875176 0.34742174048595598 0.37407697018141334 0.48599001530927577 0.53598387654814461 0.54043504016326371 0.67625820805102621 0.69649078294477851 0.73576544651866282 0.83898127253945254 0.86137760636330829 0.92637299414558616 0.94140311303623547 0.99103890344284695 1.0143244356770587 1.0643865123797416 1.2180143628307030 1.2636860255759810 1.3247488901223909 1.3350283404060506 1.4046322501841022 1.4861491777132074 1.5801754954845144 1.5899641695031750 1.7226316422936903 1.7577360579992505 1.8395206656580965 1.9603232416067702 2.1135376579070955 2.1479798367967331 2.1763213935294550 2.4846746675522855 2.5090289325452657 2.8916820556697020 2.9216090802556063 2.9388781792344170 2.9554450597600557 3.0730754626483106 3.4706688135575559 3.5684375061515379 3.5776067080920839 3.8378318102138529 3.8693086978597986 3.9945180982495168 4.2023994065381229 4.5200471639511166 0.11001089420385209 0.13370648190496542 0.13809655957399253 0.15183728687857886 0.37407697016331165 0.54043504015845112 0.67625820801479830 0.73576544651909381 0.77075241529097727 0.86137760636305982 0.92637299413546681 1.0143244356789791 1.2180143628280600 1.2636860255798399 1.2882253889267978 1.3247488901235189 1.4046322501735011 1.4462857535312994 1.4861491777182685 1.5899641693763600 1.7226316421959562 1.8395206656204544 2.1479798367827838 2.5090289324510699 2.9216090802555263 2.9388781792348539 3.0730754626502694 3.2292571868772084 3.4706688135607195 3.5684375061505733 3.8693086978587239 3.9560173146704680 4.2023994065351884 9.1712926185667454E-002 0.10454095206659146 0.14826486410636980 0.21235197875627762 0.43409434364575389 0.47680584574996776 0.65224961033500162 0.70047806245121313 0.77827399178214640 0.87157462102747896 0.90096733709103938 1.0173909760400472 1.2277933373604746 1.2471321243002922 1.2511591590920077 1.3470204280519544 1.3874965299663888 1.4519157085099847 1.5017031641322254 1.6133094541221022 1.7015304995495344 1.8188267725106300 2.1311806954498076 2.2994265799243010 2.8414903423341964 2.9195324267632334 2.9401546560733087 3.2977248152728400 3.4863886990285025 3.4903955205595065 3.7788848398876960 3.8439232175785469 4.4687242271525394 9.1712926185905097E-002 0.21235197875662373 0.43409434364293387 0.70047806245105282 0.87157462102682992 1.2277933373607732 1.2511591590920408 1.3155007607459701 1.3470204280511213 1.3874965299661828 1.5017031641298819 1.7015304995495288 2.2994265799240274 2.9195324267631744 2.9348257773401887 2.9401546560727905 3.2977248152728720 3.4903955205594919 3.7788848398876604 + @CHECKOUT-I, Total execution time (CPU/WALL): 64.84/ 9.65 seconds. +--executable xvtran finished with status 0 in 9.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613656 + PPPH 9060463 + PPHH 1937086 + PHPH 1013599 + PHHH 433415 + HHHH 24655 + + TOTAL 23082874 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.987572913066 a.u. + E2(AA) = -0.336973239633 a.u. + E2(AB) = -1.485971224515 a.u. + E2(TOT) = -2.159917703781 a.u. + Total MP2 energy = -1828.147490616847 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07468 [ 19 19 83 83]-0.07468 [ 26 26 113 113]-0.07072 +[ 29 29 146 146]-0.07072 [ 29 26 146 113]-0.06073 [ 26 29 113 146]-0.06073 +[ 29 12 146 33]-0.05872 [ 12 29 33 146]-0.05872 [ 26 19 113 83]-0.05872 +[ 19 26 83 113]-0.05872 [ 26 12 113 33]-0.05421 [ 12 26 33 113]-0.05421 +[ 29 19 146 83]-0.05421 [ 19 29 83 146]-0.05421 [ 19 12 83 33]-0.05182 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7591345459. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.07/ 2.21 seconds. +--executable xintprc finished with status 0 in 2.26 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.159917703781 a.u. + The total correlation energy is -1.700423274329 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13340170E+00. + Largest element of DIIS residual : -0.13340170E+00. + The total correlation energy is -2.130331130860 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13781356E+00. + Largest element of DIIS residual : -0.42730549E-01. + The total correlation energy is -1.940664086943 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52735692E-01. + Largest element of DIIS residual : -0.21581167E-01. + The total correlation energy is -1.945668591180 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18207755E-01. + Largest element of DIIS residual : -0.10780173E-01. + The total correlation energy is -1.971736774129 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55258533E-02. + Largest element of DIIS residual : -0.52492462E-02. + The total correlation energy is -1.972483216115 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43937883E-02. + Largest element of DIIS residual : -0.29357708E-02. + The total correlation energy is -1.971998034265 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18186245E-02. + Largest element of DIIS residual : -0.95021493E-03. + The total correlation energy is -1.973283544636 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.67064284E-03. + Largest element of DIIS residual : 0.25062031E-03. + The total correlation energy is -1.972920000133 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18313386E-03. + Largest element of DIIS residual : 0.16961358E-03. + The total correlation energy is -1.972838549678 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13450896E-03. + Largest element of DIIS residual : -0.77316168E-04. + The total correlation energy is -1.972911992465 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64555106E-04. + Largest element of DIIS residual : 0.46960890E-04. + The total correlation energy is -1.972880732150 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31134157E-04. + Largest element of DIIS residual : 0.20674046E-04. + The total correlation energy is -1.972899419882 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16904765E-04. + Largest element of DIIS residual : -0.12413805E-04. + The total correlation energy is -1.972902855324 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94338030E-05. + Largest element of DIIS residual : 0.57766632E-05. + The total correlation energy is -1.972900178575 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.61046571E-05. + Largest element of DIIS residual : 0.24109876E-05. + The total correlation energy is -1.972901775319 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18279404E-05. + Largest element of DIIS residual : -0.19076943E-05. + The total correlation energy is -1.972902843240 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15732845E-05. + Largest element of DIIS residual : -0.12019830E-05. + The total correlation energy is -1.972902324572 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.88704678E-06. + Largest element of DIIS residual : -0.90124865E-06. + The total correlation energy is -1.972902940544 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.52682825E-06. + Largest element of DIIS residual : -0.42221204E-06. + The total correlation energy is -1.972902875521 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33800656E-06. + Largest element of DIIS residual : -0.29010286E-06. + The total correlation energy is -1.972902953547 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17016166E-06. + Largest element of DIIS residual : -0.12223947E-06. + The total correlation energy is -1.972903016941 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75198336E-07. + Largest element of DIIS residual : -0.69256027E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.972903024425 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13392 [ 29 146 ]-0.13068 [ 26 113 ]-0.13068 +[ 11 35 ] 0.07826 [ 22 113 ]-0.07022 [ 27 146 ]-0.07022 +[ 17 82 ] 0.05103 [ 11 38 ] 0.04744 [ 9 33 ]-0.03822 +[ 16 83 ]-0.03822 [ 15 81 ]-0.03801 [ 8 32 ]-0.03801 +[ 24 116 ] 0.03687 [ 28 147 ] 0.03687 [ 23 115 ]-0.03209 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3173184961. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06094 [ 29 29 146 146]-0.06094 [ 12 12 33 33]-0.05357 +[ 19 19 83 83]-0.05357 [ 29 26 146 113]-0.04167 [ 26 29 113 146]-0.04167 +[ 29 11 146 34] 0.04008 [ 11 29 34 146] 0.04008 [ 26 11 113 34] 0.04008 +[ 11 26 34 113] 0.04008 [ 29 12 146 33]-0.03525 [ 12 29 33 146]-0.03525 +[ 26 19 113 83]-0.03525 [ 19 26 83 113]-0.03525 [ 12 12 33 31]-0.03325 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7375011522. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.159917703781 -1828.147490616847 DIIS + 1 -1.700423274329 -1827.687996187395 DIIS + 2 -2.130331130860 -1828.117904043926 DIIS + 3 -1.940664086943 -1827.928237000009 DIIS + 4 -1.945668591180 -1827.933241504246 DIIS + 5 -1.971736774129 -1827.959309687195 DIIS + 6 -1.972483216115 -1827.960056129181 DIIS + 7 -1.971998034265 -1827.959570947331 DIIS + 8 -1.973283544636 -1827.960856457702 DIIS + 9 -1.972920000133 -1827.960492913199 DIIS + 10 -1.972838549678 -1827.960411462744 DIIS + 11 -1.972911992465 -1827.960484905531 DIIS + 12 -1.972880732150 -1827.960453645216 DIIS + 13 -1.972899419882 -1827.960472332948 DIIS + 14 -1.972902855324 -1827.960475768390 DIIS + 15 -1.972900178575 -1827.960473091641 DIIS + 16 -1.972901775319 -1827.960474688385 DIIS + 17 -1.972902843240 -1827.960475756306 DIIS + 18 -1.972902324572 -1827.960475237638 DIIS + 19 -1.972902940544 -1827.960475853609 DIIS + 20 -1.972902875521 -1827.960475788587 DIIS + 21 -1.972902953547 -1827.960475866613 DIIS + 22 -1.972903024425 -1827.960475937491 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960475937491 + E(CCSD + T(CCSD)) = -1828.117274653759 + E(CCSD(T)) = -1828.078579442751 + @CHECKOUT-I, Total execution time (CPU/WALL): 33287.89/ 1051.00 seconds. +--executable xvcc finished with status 0 in 1051.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77910693E-01. + Largest element of DIIS residual : 0.77910693E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.72649944E-01. + Largest element of DIIS residual : 0.10234795E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11133301E-01. + Largest element of DIIS residual : 0.27562931E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23670626E-02. + Largest element of DIIS residual : -0.17819012E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14579704E-02. + Largest element of DIIS residual : 0.78886596E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.77478662E-03. + Largest element of DIIS residual : 0.56892270E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.38992592E-03. + Largest element of DIIS residual : 0.30915748E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20771406E-03. + Largest element of DIIS residual : 0.12669250E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11842014E-03. + Largest element of DIIS residual : 0.87254860E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34523169E-04. + Largest element of DIIS residual : 0.21832259E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27238876E-04. + Largest element of DIIS residual : 0.10655304E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10675109E-04. + Largest element of DIIS residual : 0.46592935E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.45970086E-05. + Largest element of DIIS residual : 0.25421871E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24179384E-05. + Largest element of DIIS residual : -0.17820704E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14132281E-05. + Largest element of DIIS residual : 0.11324710E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.85386010E-06. + Largest element of DIIS residual : 0.56354217E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.37599489E-06. + Largest element of DIIS residual : 0.37196476E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32899189E-06. + Largest element of DIIS residual : 0.24014143E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11716553E-06. + Largest element of DIIS residual : -0.66100776E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1406.56/ 47.61 seconds. +--executable xlambda finished with status 0 in 47.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.987572913065833 0.0000000000D+00 + + + calling reload -8980792022890 -8980792023073 -8980791984467 -8980791950978 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000526 + E(SCF)= -1825.987572913065833 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3753206718 -7112.3840620974 A1' A1 (1) + 2 2 -31.9484018787 -869.3602125377 A1' A1 (1) + 3 118 -27.4344306739 -746.5288114284 A2'' B2 (3) + 4 74 -27.4239762427 -746.2443318924 E' B1 (2) + 5 3 -27.4239762427 -746.2443318924 E' A1 (1) + 6 119 -20.6896979953 -562.9953045804 E B2 (3) + 7 4 -20.6896969852 -562.9952770942 E A1 (1) + 8 5 -20.6650770211 -562.3253338111 A1 (1) + 9 75 -20.6650770211 -562.3253338110 B1 (2) + 10 6 -20.6650764890 -562.3253193319 A1 (1) + 11 120 -11.4135237182 -310.5777698422 E B2 (3) + 12 7 -11.4135217589 -310.5777165249 E A1 (1) + 13 8 -11.3978846107 -310.1522080905 A1 (1) + 14 76 -11.3978846107 -310.1522080905 B1 (2) + 15 9 -11.3978845379 -310.1522061085 A1 (1) + 16 10 -4.1279661344 -112.3276691453 A1' A1 (1) + 17 121 -2.7173079797 -73.9417092521 A2'' B2 (3) + 18 11 -2.7043922347 -73.5902539617 E' A1 (1) + 19 77 -2.7043922347 -73.5902539617 E' B1 (2) + 20 12 -1.5283504836 -41.5885309787 A1' A1 (1) + 21 122 -1.5282517604 -41.5858445840 A2'' B2 (3) + 22 13 -1.5047159675 -40.9454030988 A1' A1 (1) + 23 14 -1.5045440281 -40.9407243912 E' A1 (1) + 24 78 -1.5045440281 -40.9407243911 E' B1 (2) + 25 15 -0.8644084420 -23.5217495294 A1' A1 (1) + 26 123 -0.8279801403 -22.5304850454 A2'' B2 (3) + 27 16 -0.8077974900 -21.9812872110 E' A1 (1) + 28 79 -0.8077974900 -21.9812872110 E' B1 (2) + 29 17 -0.8075648856 -21.9749577213 A1' A1 (1) + 30 18 -0.7283178253 -19.8185355823 A1' A1 (1) + 31 124 -0.6681077135 -18.1801351455 E'' B2 (3) + 32 162 -0.6681077135 -18.1801351455 E'' A2 (4) + 33 125 -0.6663541139 -18.1324172723 A2'' B2 (3) + 34 19 -0.6648470418 -18.0914077573 E' A1 (1) + 35 80 -0.6648470418 -18.0914077572 E' B1 (2) + 36 81 -0.6427674876 -17.4905925429 E' B1 (2) + 37 20 -0.6427674876 -17.4905925429 E' A1 (1) + 38 82 -0.6319542062 -17.1963481957 A2' B1 (2) + 39 126 -0.6255213065 -17.0213000953 E'' B2 (3) + 40 163 -0.6255213065 -17.0213000952 E'' A2 (4) + 41 21 -0.6218045142 -16.9201610369 E' A1 (1) + 42 83 -0.6218045142 -16.9201610369 E' B1 (2) + 43 22 -0.6040601207 -16.4373115422 A1' A1 (1) + 44 127 -0.6006832670 -16.3454226790 A2'' B2 (3) + 45 164 -0.4811497340 -13.0927498853 E'' A2 (4) + 46 128 -0.4811497340 -13.0927498853 E'' B2 (3) + 47 84 -0.3436673680 -9.3516645121 E' B1 (2) + 48 23 -0.3436673680 -9.3516645121 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819686867 2.2304813603 A1' A1 (1) + 50 129 0.0917129262 2.4956355972 E'' B2 (3) + 51 165 0.0917129262 2.4956355972 E'' A2 (4) + 52 130 0.1045409521 2.8447039277 A2'' B2 (3) + 53 85 0.1100108942 2.9935486204 E' B1 (2) + 54 25 0.1100108942 2.9935486204 E' A1 (1) + 55 86 0.1337064819 3.6383383422 E' B1 (2) + 56 26 0.1337064819 3.6383383422 E' A1 (1) + 57 87 0.1380965596 3.7577984288 A2' B1 (2) + 58 131 0.1482648641 4.0344920619 A2'' B2 (3) + 59 88 0.1518372869 4.1317026277 E' B1 (2) + 60 27 0.1518372869 4.1317026277 E' A1 (1) + 61 132 0.2123519788 5.7783911097 E'' B2 (3) + 62 166 0.2123519788 5.7783911097 E'' A2 (4) + 63 28 0.2710011428 7.3743159974 A1' A1 (1) + 64 29 0.3474217405 9.4538261819 A1' A1 (1) + 65 89 0.3740769702 10.1791518562 E' B1 (2) + 66 30 0.3740769702 10.1791518567 E' A1 (1) + 67 167 0.4340943436 11.8123076166 E'' A2 (4) + 68 133 0.4340943436 11.8123076167 E'' B2 (3) + 69 134 0.4768058457 12.9745466761 A2'' B2 (3) + 70 31 0.4859900153 13.2244606352 A1' A1 (1) + 71 32 0.5359838765 14.5848627610 A1' A1 (1) + 72 90 0.5404350402 14.7059850805 E' B1 (2) + 73 33 0.5404350402 14.7059850807 E' A1 (1) + 74 135 0.6522496103 17.7486142193 A2'' B2 (3) + 75 91 0.6762582080 18.4019213757 E' B1 (2) + 76 34 0.6762582081 18.4019213767 E' A1 (1) + 77 35 0.6964907829 18.9524777293 A1' A1 (1) + 78 168 0.7004780625 19.0609771206 E'' A2 (4) + 79 136 0.7004780625 19.0609771206 E'' B2 (3) + 80 36 0.7357654465 20.0211956577 E' A1 (1) + 81 92 0.7357654465 20.0211956577 E' B1 (2) + 82 93 0.7707524153 20.9732394790 A2' B1 (2) + 83 137 0.7782739918 21.1779119806 A2'' B2 (3) + 84 37 0.8389812725 22.8298410725 A1' A1 (1) + 85 94 0.8613776064 23.4392762989 E' B1 (2) + 86 38 0.8613776064 23.4392762989 E' A1 (1) + 87 169 0.8715746210 23.7167511745 E'' A2 (4) + 88 138 0.8715746210 23.7167511745 E'' B2 (3) + 89 139 0.9009673371 24.5165676405 A2'' B2 (3) + 90 95 0.9263729941 25.2078907148 E' B1 (2) + 91 39 0.9263729941 25.2078907151 E' A1 (1) + 92 40 0.9414031130 25.6168810428 A1' A1 (1) + 93 41 0.9910389034 26.9675395659 A1' A1 (1) + 94 42 1.0143244357 27.6011711112 E' A1 (1) + 95 96 1.0143244357 27.6011711112 E' B1 (2) + 96 140 1.0173909760 27.6846159167 A2'' B2 (3) + 97 43 1.0643865124 28.9634294742 A1' A1 (1) + 98 97 1.2180143628 33.1438558136 E' B1 (2) + 99 44 1.2180143628 33.1438558137 E' A1 (1) + 100 141 1.2277933374 33.4099552389 E'' B2 (3) + 101 170 1.2277933374 33.4099552389 E'' A2 (4) + 102 142 1.2471321243 33.9361903848 A2'' B2 (3) + 103 143 1.2511591591 34.0457715725 E'' B2 (3) + 104 171 1.2511591591 34.0457715725 E'' A2 (4) + 105 45 1.2636860256 34.3866449392 E' A1 (1) + 106 98 1.2636860256 34.3866449393 E' B1 (2) + 107 99 1.2882253889 35.0543949637 A2' B1 (2) + 108 172 1.3155007607 35.7965955637 A1'' A2 (4) + 109 46 1.3247488901 36.0482499578 E' A1 (1) + 110 100 1.3247488901 36.0482499579 E' B1 (2) + 111 47 1.3350283404 36.3279680207 A1' A1 (1) + 112 173 1.3470204281 36.6542893153 E'' A2 (4) + 113 144 1.3470204281 36.6542893154 E'' B2 (3) + 114 174 1.3874965300 37.7557000431 E'' A2 (4) + 115 145 1.3874965300 37.7557000431 E'' B2 (3) + 116 101 1.4046322502 38.2219866955 E' B1 (2) + 117 48 1.4046322502 38.2219866958 E' A1 (1) + 118 102 1.4462857535 39.3554361453 A2' B1 (2) + 119 146 1.4519157085 39.5086350087 A2'' B2 (3) + 120 49 1.4861491777 40.4401750643 E' A1 (1) + 121 103 1.4861491777 40.4401750645 E' B1 (2) + 122 175 1.5017031641 40.8634205521 E'' A2 (4) + 123 147 1.5017031641 40.8634205522 E'' B2 (3) + 124 50 1.5801754955 42.9987612469 A1' A1 (1) + 125 104 1.5899641694 43.2651246052 E' B1 (2) + 126 51 1.5899641695 43.2651246086 E' A1 (1) + 127 148 1.6133094541 43.9003820990 A2'' B2 (3) + 128 176 1.7015304995 46.3009987900 E'' A2 (4) + 129 149 1.7015304995 46.3009987900 E'' B2 (3) + 130 105 1.7226316422 46.8751900728 E' B1 (2) + 131 52 1.7226316423 46.8751900754 E' A1 (1) + 132 53 1.7577360580 47.8304297902 A1' A1 (1) + 133 150 1.8188267725 49.4927926450 A2'' B2 (3) + 134 106 1.8395206656 50.0559021044 E' B1 (2) + 135 54 1.8395206657 50.0559021054 E' A1 (1) + 136 55 1.9603232416 53.3431073153 A1' A1 (1) + 137 56 2.1135376579 57.5122835396 A1' A1 (1) + 138 151 2.1311806954 57.9923749986 A2'' B2 (3) + 139 107 2.1479798368 58.4495028742 E' B1 (2) + 140 57 2.1479798368 58.4495028745 E' A1 (1) + 141 58 2.1763213935 59.2207158410 A1' A1 (1) + 142 177 2.2994265799 62.5705782665 E'' A2 (4) + 143 152 2.2994265799 62.5705782665 E'' B2 (3) + 144 59 2.4846746676 67.6114350030 A1' A1 (1) + 145 108 2.5090289325 68.2741482426 E' B1 (2) + 146 60 2.5090289325 68.2741482452 E' A1 (1) + 147 153 2.8414903423 77.3208831327 A2'' B2 (3) + 148 61 2.8916820557 78.6866690877 A1' A1 (1) + 149 178 2.9195324268 79.4445162134 E'' A2 (4) + 150 154 2.9195324268 79.4445162134 E'' B2 (3) + 151 109 2.9216090803 79.5010248278 E' B1 (2) + 152 62 2.9216090803 79.5010248278 E' A1 (1) + 153 179 2.9348257773 79.8606694394 A1'' A2 (4) + 154 63 2.9388781792 79.9709409010 E' A1 (1) + 155 110 2.9388781792 79.9709409011 E' B1 (2) + 156 180 2.9401546561 80.0056756017 E'' A2 (4) + 157 155 2.9401546561 80.0056756017 E'' B2 (3) + 158 64 2.9554450598 80.4217486388 A1' A1 (1) + 159 65 3.0730754626 83.6226346313 E' A1 (1) + 160 111 3.0730754627 83.6226346313 E' B1 (2) + 161 112 3.2292571869 87.8725554093 A2' B1 (2) + 162 156 3.2977248153 89.7356542961 E'' B2 (3) + 163 181 3.2977248153 89.7356542961 E'' A2 (4) + 164 66 3.4706688136 94.4416997401 E' A1 (1) + 165 113 3.4706688136 94.4416997402 E' B1 (2) + 166 157 3.4863886990 94.8694595707 A2'' B2 (3) + 167 182 3.4903955206 94.9784907276 E'' A2 (4) + 168 158 3.4903955206 94.9784907276 E'' B2 (3) + 169 114 3.5684375062 97.1021211188 E' B1 (2) + 170 67 3.5684375062 97.1021211188 E' A1 (1) + 171 68 3.5776067081 97.3516277883 A1' A1 (1) + 172 183 3.7788848399 102.8286842026 E'' A2 (4) + 173 159 3.7788848399 102.8286842026 E'' B2 (3) + 174 69 3.8378318102 104.4327128124 A1' A1 (1) + 175 160 3.8439232176 104.5984684337 A2'' B2 (3) + 176 115 3.8693086979 105.2892424704 E' B1 (2) + 177 70 3.8693086979 105.2892424704 E' A1 (1) + 178 116 3.9560173147 107.6487038865 A2' B1 (2) + 179 71 3.9945180982 108.6963634697 A1' A1 (1) + 180 117 4.2023994065 114.3531014512 E' B1 (2) + 181 72 4.2023994065 114.3531014512 E' A1 (1) + 182 161 4.4687242272 121.6001682539 A2'' B2 (3) + 183 73 4.5200471640 122.9967363644 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.81/ 0.51 seconds. +--executable xvscf finished with status 0 in 0.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283407 AO integrals were read. + 4652977 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959991 AO integrals were read. + 7501584 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298096 AO integrals were read. + 14403607 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576923 AO integrals were read. + 9321054 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3753207 1 93 3.5776067 1 + 2 -31.9484019 1 94 3.8378318 1 + 3 -27.4239762 1 95 3.8693087 1 + 4 -20.6896970 1 96 3.9945181 1 + 5 -20.6650770 1 97 4.2023994 1 + 6 -20.6650765 1 98 4.5200472 1 + 7 -11.4135218 1 99 0.1100109 2 + 8 -11.3978846 1 100 0.1337065 2 + 9 -11.3978845 1 101 0.1380966 2 + 10 -4.1279661 1 102 0.1518373 2 + 11 -2.7043922 1 103 0.3740770 2 + 12 -1.5283505 1 104 0.5404350 2 + 13 -1.5047160 1 105 0.6762582 2 + 14 -1.5045440 1 106 0.7357654 2 + 15 -0.8644084 1 107 0.7707524 2 + 16 -0.8077975 1 108 0.8613776 2 + 17 -0.8075649 1 109 0.9263730 2 + 18 -0.7283178 1 110 1.0143244 2 + 19 -0.6648470 1 111 1.2180144 2 + 20 -0.6427675 1 112 1.2636860 2 + 21 -0.6218045 1 113 1.2882254 2 + 22 -0.6040601 1 114 1.3247489 2 + 23 -0.3436674 1 115 1.4046323 2 + 24 -27.4239762 2 116 1.4462858 2 + 25 -20.6650770 2 117 1.4861492 2 + 26 -11.3978846 2 118 1.5899642 2 + 27 -2.7043922 2 119 1.7226316 2 + 28 -1.5045440 2 120 1.8395207 2 + 29 -0.8077975 2 121 2.1479798 2 + 30 -0.6648470 2 122 2.5090289 2 + 31 -0.6427675 2 123 2.9216091 2 + 32 -0.6319542 2 124 2.9388782 2 + 33 -0.6218045 2 125 3.0730755 2 + 34 -0.3436674 2 126 3.2292572 2 + 35 -27.4344307 3 127 3.4706688 2 + 36 -20.6896980 3 128 3.5684375 2 + 37 -11.4135237 3 129 3.8693087 2 + 38 -2.7173080 3 130 3.9560173 2 + 39 -1.5282518 3 131 4.2023994 2 + 40 -0.8279801 3 132 0.0917129 3 + 41 -0.6681077 3 133 0.1045410 3 + 42 -0.6663541 3 134 0.1482649 3 + 43 -0.6255213 3 135 0.2123520 3 + 44 -0.6006833 3 136 0.4340943 3 + 45 -0.4811497 3 137 0.4768058 3 + 46 -0.6681077 4 138 0.6522496 3 + 47 -0.6255213 4 139 0.7004781 3 + 48 -0.4811497 4 140 0.7782740 3 + 49 0.0819687 1 141 0.8715746 3 + 50 0.1100109 1 142 0.9009673 3 + 51 0.1337065 1 143 1.0173910 3 + 52 0.1518373 1 144 1.2277933 3 + 53 0.2710011 1 145 1.2471321 3 + 54 0.3474217 1 146 1.2511592 3 + 55 0.3740770 1 147 1.3470204 3 + 56 0.4859900 1 148 1.3874965 3 + 57 0.5359839 1 149 1.4519157 3 + 58 0.5404350 1 150 1.5017032 3 + 59 0.6762582 1 151 1.6133095 3 + 60 0.6964908 1 152 1.7015305 3 + 61 0.7357654 1 153 1.8188268 3 + 62 0.8389813 1 154 2.1311807 3 + 63 0.8613776 1 155 2.2994266 3 + 64 0.9263730 1 156 2.8414903 3 + 65 0.9414031 1 157 2.9195324 3 + 66 0.9910389 1 158 2.9401547 3 + 67 1.0143244 1 159 3.2977248 3 + 68 1.0643865 1 160 3.4863887 3 + 69 1.2180144 1 161 3.4903955 3 + 70 1.2636860 1 162 3.7788848 3 + 71 1.3247489 1 163 3.8439232 3 + 72 1.3350283 1 164 4.4687242 3 + 73 1.4046323 1 165 0.0917129 4 + 74 1.4861492 1 166 0.2123520 4 + 75 1.5801755 1 167 0.4340943 4 + 76 1.5899642 1 168 0.7004781 4 + 77 1.7226316 1 169 0.8715746 4 + 78 1.7577361 1 170 1.2277933 4 + 79 1.8395207 1 171 1.2511592 4 + 80 1.9603232 1 172 1.3155008 4 + 81 2.1135377 1 173 1.3470204 4 + 82 2.1479798 1 174 1.3874965 4 + 83 2.1763214 1 175 1.5017032 4 + 84 2.4846747 1 176 1.7015305 4 + 85 2.5090289 1 177 2.2994266 4 + 86 2.8916821 1 178 2.9195324 4 + 87 2.9216091 1 179 2.9348258 4 + 88 2.9388782 1 180 2.9401547 4 + 89 2.9554451 1 181 3.2977248 4 + 90 3.0730755 1 182 3.4903955 4 + 91 3.4706688 1 183 3.7788848 4 + 92 3.5684375 1 +------------------------------------------------------------------------ + -261.37532067176608 -31.948401878669060 -27.423976242694426 -20.689696985202669 -20.665077021077426 -20.665076488978311 -11.413521758870541 -11.397884610691634 -11.397884537855115 -4.1279661343955381 -2.7043922346742519 -1.5283504835975530 -1.5047159674663162 -1.5045440281128204 -0.86440844199903122 -0.80779749003864754 -0.80756488555756356 -0.72831782533683831 -0.66484704181745680 -0.64276748762868086 -0.62180451424127858 -0.60406012074481052 -0.34366736797657865 -27.423976242694444 -20.665077021076360 -11.397884610691332 -2.7043922346741534 -1.5045440281122267 -0.80779749003802048 -0.66484704181724641 -0.64276748762904123 -0.63195420618334364 -0.62180451424102789 -0.34366736797802144 -27.434430673906878 -20.689697995303590 -11.413523718247237 -2.7173079797211370 -1.5282517604005450 -0.82798014030556122 -0.66810771353621168 -0.66635411385524568 -0.62552130647129667 -0.60068326695226626 -0.48114973402419531 -0.66810771353603049 -0.62552130647076831 -0.48114973402424488 8.1968686691136591E-002 0.11001089420447124 0.13370648190558190 0.15183728687964460 0.27100114275875176 0.34742174048595598 0.37407697018141334 0.48599001530927577 0.53598387654814461 0.54043504016326371 0.67625820805102621 0.69649078294477851 0.73576544651866282 0.83898127253945254 0.86137760636330829 0.92637299414558616 0.94140311303623547 0.99103890344284695 1.0143244356770587 1.0643865123797416 1.2180143628307030 1.2636860255759810 1.3247488901223909 1.3350283404060506 1.4046322501841022 1.4861491777132074 1.5801754954845144 1.5899641695031750 1.7226316422936903 1.7577360579992505 1.8395206656580965 1.9603232416067702 2.1135376579070955 2.1479798367967331 2.1763213935294550 2.4846746675522855 2.5090289325452657 2.8916820556697020 2.9216090802556063 2.9388781792344170 2.9554450597600557 3.0730754626483106 3.4706688135575559 3.5684375061515379 3.5776067080920839 3.8378318102138529 3.8693086978597986 3.9945180982495168 4.2023994065381229 4.5200471639511166 0.11001089420385209 0.13370648190496542 0.13809655957399253 0.15183728687857886 0.37407697016331165 0.54043504015845112 0.67625820801479830 0.73576544651909381 0.77075241529097727 0.86137760636305982 0.92637299413546681 1.0143244356789791 1.2180143628280600 1.2636860255798399 1.2882253889267978 1.3247488901235189 1.4046322501735011 1.4462857535312994 1.4861491777182685 1.5899641693763600 1.7226316421959562 1.8395206656204544 2.1479798367827838 2.5090289324510699 2.9216090802555263 2.9388781792348539 3.0730754626502694 3.2292571868772084 3.4706688135607195 3.5684375061505733 3.8693086978587239 3.9560173146704680 4.2023994065351884 9.1712926185667454E-002 0.10454095206659146 0.14826486410636980 0.21235197875627762 0.43409434364575389 0.47680584574996776 0.65224961033500162 0.70047806245121313 0.77827399178214640 0.87157462102747896 0.90096733709103938 1.0173909760400472 1.2277933373604746 1.2471321243002922 1.2511591590920077 1.3470204280519544 1.3874965299663888 1.4519157085099847 1.5017031641322254 1.6133094541221022 1.7015304995495344 1.8188267725106300 2.1311806954498076 2.2994265799243010 2.8414903423341964 2.9195324267632334 2.9401546560733087 3.2977248152728400 3.4863886990285025 3.4903955205595065 3.7788848398876960 3.8439232175785469 4.4687242271525394 9.1712926185905097E-002 0.21235197875662373 0.43409434364293387 0.70047806245105282 0.87157462102682992 1.2277933373607732 1.2511591590920408 1.3155007607459701 1.3470204280511213 1.3874965299661828 1.5017031641298819 1.7015304995495288 2.2994265799240274 2.9195324267631744 2.9348257773401887 2.9401546560727905 3.2977248152728720 3.4903955205594919 3.7788848398876604 + @CHECKOUT-I, Total execution time (CPU/WALL): 82.39/ 11.93 seconds. +--executable xvtran finished with status 0 in 11.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613656 + PPPH 15035722 + PPHH 5334240 + PHPH 2754153 + PHHH 1958222 + HHHH 183229 + + TOTAL 35879222 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.64/ 3.00 seconds. +--executable xintprc finished with status 0 in 3.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.90/ 1.90 seconds. +--executable xfillfc finished with status 0 in 1.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00137 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98372 1.98353 1.98352 1.98352 1.98342 + 1.96563 1.96524 1.96524 1.96521 1.96475 1.95747 1.94193 1.94193 + 1.94151 1.94116 1.94116 1.94018 1.94018 1.93903 1.93445 1.93445 + 1.93429 1.93429 1.93116 1.91789 1.90165 1.90165 1.87958 1.87958 + 0.11988 0.11988 0.10688 0.10688 0.07853 0.07781 0.07458 0.07397 + 0.07397 0.06358 0.06358 0.02747 0.02605 0.02605 0.02567 0.02383 + 0.02252 0.02252 0.01978 0.01687 0.01687 0.01492 0.01215 0.01215 + 0.01174 0.01168 0.01146 0.01033 0.01033 0.00928 0.00876 0.00876 + 0.00829 0.00826 0.00818 0.00818 0.00801 0.00801 0.00792 0.00792 + 0.00760 0.00760 0.00719 0.00719 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00491 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00125 0.00125 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00006 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 329.64/ 15.52 seconds. +--executable xdens finished with status 0 in 15.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.49/ 3.95 seconds. +--executable xanti finished with status 0 in 3.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 59.73/ 3.06 seconds. +--executable xbcktrn finished with status 0 in 3.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000000 + C #2 y -2.9047569003 + C #2 z -0.0000000000 + C #3 x -2.4905161396 + C #3 z -1.4379001637 + C #4 z 1.4379001636 + O #5 y 3.4542416857 + O #5 z 0.0000000000 + O #6 x 2.9587860331 + O #6 z 1.7082559127 + O #7 z -1.7082559127 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -1.4523784502 -0.0000000000 + C #2 2 0.0000000000 1.4523784502 -0.0000000000 + C #3 1 -1.2452580698 0.0000000000 -0.7189500818 + C #3 2 1.2452580698 0.0000000000 -0.7189500818 + C #4 0.0000000000 0.0000000000 1.4379001636 + O #5 1 0.0000000000 1.7271208429 0.0000000000 + O #5 2 0.0000000000 -1.7271208429 0.0000000000 + O #6 1 1.4793930166 0.0000000000 0.8541279563 + O #6 2 -1.4793930166 0.0000000000 0.8541279563 + O #7 0.0000000000 0.0000000000 -1.7082559127 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000012 + C #2 y -6.0422883014 + C #2 z 0.0000000003 + C #3 x -7.9793723928 + C #3 z -4.6068927980 + C #4 z 4.6068927992 + O #5 y -121.8420498321 + O #5 z -0.0000000000 + O #6 x -104.0457067809 + O #6 z -60.0708168179 + O #7 z 60.0708168178 + + + FE#1 0.0000000000 0.0000000000 -0.0000000012 + C #2 1 0.0000000000 -3.0211441507 0.0000000001 + C #2 2 0.0000000000 3.0211441507 0.0000000001 + C #3 1 -3.9896861964 0.0000000000 -2.3034463990 + C #3 2 3.9896861964 0.0000000000 -2.3034463990 + C #4 0.0000000000 0.0000000000 4.6068927992 + O #5 1 0.0000000000 -60.9210249161 -0.0000000000 + O #5 2 0.0000000000 60.9210249161 -0.0000000000 + O #6 1 -52.0228533905 0.0000000000 -30.0354084089 + O #6 2 52.0228533905 0.0000000000 -30.0354084089 + O #7 0.0000000000 0.0000000000 60.0708168178 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000000 + C #2 y -1.5640157590 + C #2 z -0.0000000000 + C #3 x -1.2380339211 + C #3 z -0.7147792176 + C #4 z 0.7147792176 + O #5 y 1.5962977675 + O #5 z 0.0000000000 + O #6 x 1.3567476701 + O #6 z 0.7833186326 + O #7 z -0.7833186326 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.7820078795 -0.0000000000 + C #2 2 0.0000000000 0.7820078795 -0.0000000000 + C #3 1 -0.6190169605 0.0000000000 -0.3573896088 + C #3 2 0.6190169605 0.0000000000 -0.3573896088 + C #4 0.0000000000 0.0000000000 0.7147792176 + O #5 1 0.0000000000 0.7981488837 0.0000000000 + O #5 2 0.0000000000 -0.7981488837 0.0000000000 + O #6 1 0.6783738351 0.0000000000 0.3916593163 + O #6 2 -0.6783738351 0.0000000000 0.3916593163 + O #7 0.0000000000 0.0000000000 -0.7833186326 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.69 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000012 + C #2 y -7.8831975293 + C #2 z -0.0000000002 + C #3 x -4.2179364748 + C #3 z -2.4352267600 + C #4 z 2.4352267590 + O #5 y 71.4854809439 + O #5 z 0.0000000000 + O #6 x 60.9056375047 + O #6 z 35.1638862084 + O #7 z -35.1638862083 + + + FE#1 0.0000000000 0.0000000000 0.0000000012 + C #2 1 0.0000000000 -3.9415987647 -0.0000000001 + C #2 2 0.0000000000 3.9415987647 -0.0000000001 + C #3 1 -2.1089682374 0.0000000000 -1.2176133800 + C #3 2 2.1089682374 0.0000000000 -1.2176133800 + C #4 0.0000000000 0.0000000000 2.4352267590 + O #5 1 0.0000000000 35.7427404719 0.0000000000 + O #5 2 0.0000000000 -35.7427404719 0.0000000000 + O #6 1 30.4528187523 0.0000000000 17.5819431042 + O #6 2 -30.4528187523 0.0000000000 17.5819431042 + O #7 0.0000000000 0.0000000000 -35.1638862083 + + + Evaluation of 2e integral derivatives required 91.91 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0007105230 + C #2 z 0.0000000000 + C #3 x -0.0006768599 + C #3 z -0.0003907852 + C #4 z 0.0003907852 + O #5 y 0.0007676338 + O #5 z -0.0000000000 + O #6 x 0.0002314133 + O #6 z 0.0001336065 + O #7 z -0.0001336065 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0003552615 0.0000000000 + C #2 2 0.0000000000 0.0003552615 0.0000000000 + C #3 1 -0.0003384299 0.0000000000 -0.0001953926 + C #3 2 0.0003384299 0.0000000000 -0.0001953926 + C #4 0.0000000000 0.0000000000 0.0003907852 + O #5 1 0.0000000000 0.0003838169 -0.0000000000 + O #5 2 0.0000000000 -0.0003838169 -0.0000000000 + O #6 1 0.0001157066 0.0000000000 0.0000668033 + O #6 2 -0.0001157066 0.0000000000 0.0000668033 + O #7 0.0000000000 0.0000000000 -0.0001336065 + + + Molecular gradient norm 0.140E-02 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 95.58/ 53.62 seconds. +--executable xvdint finished with status 0 in 53.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000187 + 0.000000000000000 -0.000355261491467 0.000000000000127 + 0.000000000000000 0.000355261491467 0.000000000000127 + -0.000338429946770 0.000000000000000 -0.000195392620834 + 0.000338429946770 0.000000000000000 -0.000195392620834 + 0.000000000000000 0.000000000000000 0.000390785242145 + 0.000000000000000 0.000383816912760 -0.000000000000036 + 0.000000000000000 -0.000383816912760 -0.000000000000036 + 0.000115706633541 0.000000000000000 0.000066803255788 + -0.000115706633541 0.000000000000000 0.000066803255788 + 0.000000000000000 0.000000000000000 -0.000133606512050 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457404909283033 0.000355261491467 + [rFeCE] 3.460345914442558 0.000390785241862 + [a90 ] 1.570796326794897 0.000000000000034 + [rFeCE] 3.460345914442558 0.000390785241862 + [a120 ] 2.094395102393195 -0.000000000000519 + [dn90 ] -1.570796326794897 0.000000000000196 + [rFeCE] 3.460345914442558 0.000390785241862 + [a120 ] 2.094395102393195 -0.000000000000519 + [d90 ] 1.570796326794897 0.000000000000088 + [rFeCA] 3.457404909283033 0.000355261491467 + [a90 ] 1.570796326794897 0.000000000000034 + [dn90 ] -1.570796326794897 0.000000000000196 + [rFeOA] 5.638269799562771 -0.000383816912760 + [a90 ] 1.570796326794897 0.000000000000034 + [d90 ] 1.570796326794897 0.000000000000088 + [rFeOA] 5.638269799562771 -0.000383816912760 + [a90 ] 1.570796326794897 0.000000000000034 + [dn90 ] -1.570796326794897 0.000000000000196 + [rFeOE] 5.646798007488469 -0.000133606511968 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.646798007488469 -0.000133606511968 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.646798007488469 -0.000133606511968 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] -0.000000000000000 -0.000000000000000 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.237505 0.051300 -1.077788 -0.021249 + rFeCE 0.051300 1.578013 0.083547 -0.598587 + rFeOA -1.077788 0.083547 1.172926 0.169690 + rFeOE -0.021249 -0.598587 0.169690 1.557275 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.680887 0.174531 0.307739 0.641271 + rFeCE -0.112690 0.685638 -0.672202 0.255628 + rFeOA 0.713696 0.059867 -0.298481 -0.630843 + rFeOE -0.119714 0.704170 0.603614 -0.354208 + The eigenvalues of the Hessian matrix: + 0.10303 0.98360 2.12914 2.32995 + Gradients along Hessian eigenvectors: + -0.00009 0.00036 -0.00028 0.00092 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00072. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0003552615 0.0001288194 1.8295798779 1.8297086973 + rFeCE 0.0003907852 -0.0001648995 1.8311361908 1.8309712913 + rFeOA -0.0003838169 0.0003137978 2.9836438722 2.9839576700 + rFeOE -0.0001336065 -0.0000444670 2.9881568054 2.9881123384 +-------------------------------------------------------------------------- + Minimum force: 0.000133607 / RMS force: 0.000333200 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263502202 0.0263502202 0.0306985136 + Rotational constants (in MHz): + 789.9598378949 789.9598378949 920.3184137323 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45764834 0.00000000 + C 6 -2.99647760 -0.00000000 -1.73001715 + C 6 -0.00000000 0.00000000 3.46003430 + C 6 2.99647760 -0.00000000 -1.73001715 + C 6 -0.00000000 3.45764834 0.00000000 + O 8 -0.00000000 -5.63886279 0.00000000 + O 8 -0.00000000 5.63886279 0.00000000 + O 8 -4.89019775 -0.00000000 -2.82335699 + O 8 -0.00000000 -0.00000000 5.64671398 + O 8 4.89019775 -0.00000000 -2.82335699 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82971 0.00000 + C [ 3] 1.83097 2.58849 0.00000 + C [ 4] 1.83097 2.58849 3.17134 0.00000 + C [ 5] 1.83097 2.58849 3.17134 3.17134 0.00000 + C [ 6] 1.82971 3.65942 2.58849 2.58849 2.58849 + O [ 7] 2.98396 1.15425 3.50092 3.50092 3.50092 + O [ 8] 2.98396 4.81367 3.50092 3.50092 3.50092 + O [ 9] 2.98811 3.50380 1.15714 4.21336 4.21336 + O [10] 2.98811 3.50380 4.21336 1.15714 4.21336 + O [11] 2.98811 3.50380 4.21336 4.21336 1.15714 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81367 0.00000 + O [ 8] 1.15425 5.96792 0.00000 + O [ 9] 3.50380 4.22289 4.22289 0.00000 + O [10] 3.50380 4.22289 4.22289 5.17556 0.00000 + O [11] 3.50380 4.22289 4.22289 5.17556 5.17556 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263502202 0.0306985136 0.0263502202 + Rotational constants (in MHz): + 789.9598378949 920.3184137323 789.9598378949 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.49/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.457648342678967 0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 794.2035203056 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.89/ 0.09 SECONDS. + @TWOEL-I, 4283406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298085 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6959972 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8576909 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33118372. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 56.44/ 17.92 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 57.41/ 18.02 seconds. +--executable xvmol finished with status 0 in 18.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.44/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.986321649765614 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.987448528811456 0.9887967396D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.987448355048400 0.6056623625D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.987448579198826 0.1078872177D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.987448583338391 0.1254837194D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.987448583962305 0.1162755087D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.987448584223785 0.5657647224D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.987448584342474 0.3016520714D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.987448584375215 0.6939424342D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.987448584381582 0.7213224960D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.987448584382946 0.4409013767D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.987448584391586 0.7645572718D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.987448584395679 0.5138322514D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1825.987448584410686 0.1437418451D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1825.987448584368394 0.1199883712D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000412 + E(SCF)= -1825.987448584394770 0.5169820128D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3754073222 -7112.3864199754 A1' A1 (1) + 2 2 -31.9484961812 -869.3627786408 A1' A1 (1) + 3 118 -27.4345189176 -746.5312126614 A2'' B2 (3) + 4 74 -27.4240720708 -746.2469395071 E' B1 (2) + 5 3 -27.4240720708 -746.2469395071 E' A1 (1) + 6 119 -20.6897359603 -562.9963376605 E B2 (3) + 7 4 -20.6897349501 -562.9963101716 E A1 (1) + 8 75 -20.6650811693 -562.3254466908 B1 (2) + 9 5 -20.6650811693 -562.3254466908 A1 (1) + 10 6 -20.6650806368 -562.3254322008 A1 (1) + 11 120 -11.4136303345 -310.5806710176 E B2 (3) + 12 7 -11.4136283766 -310.5806177398 E A1 (1) + 13 8 -11.3979337306 -310.1535447099 A1 (1) + 14 76 -11.3979337306 -310.1535447099 B1 (2) + 15 9 -11.3979336599 -310.1535427864 A1 (1) + 16 10 -4.1280593728 -112.3302062918 A1' A1 (1) + 17 121 -2.7173884243 -73.9438982610 A2'' B2 (3) + 18 77 -2.7044897082 -73.5929063509 E' B1 (2) + 19 11 -2.7044897082 -73.5929063509 E' A1 (1) + 20 12 -1.5282513351 -41.5858330103 A1' A1 (1) + 21 122 -1.5281525572 -41.5831451290 A2'' B2 (3) + 22 13 -1.5046364201 -40.9432385050 A1' A1 (1) + 23 78 -1.5044643307 -40.9385557139 E' B1 (2) + 24 14 -1.5044643307 -40.9385557139 E' A1 (1) + 25 15 -0.8644612645 -23.5231869021 A1' A1 (1) + 26 123 -0.8280048413 -22.5311571940 A2'' B2 (3) + 27 79 -0.8078042986 -21.9814724816 E' B1 (2) + 28 16 -0.8078042986 -21.9814724816 E' A1 (1) + 29 17 -0.8075717954 -21.9751457486 A1' A1 (1) + 30 18 -0.7283096523 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37.7550045207 E'' A2 (4) + 115 145 1.3874709700 37.7550045207 E'' B2 (3) + 116 101 1.4045445408 38.2196000014 E' B1 (2) + 117 48 1.4045445408 38.2196000030 E' A1 (1) + 118 102 1.4461915229 39.3528720002 A2' B1 (2) + 119 146 1.4518394764 39.5065606271 A2'' B2 (3) + 120 103 1.4861064669 40.4390128445 E' B1 (2) + 121 49 1.4861064669 40.4390128445 E' A1 (1) + 122 175 1.5016793238 40.8627718226 E'' A2 (4) + 123 147 1.5016793238 40.8627718227 E'' B2 (3) + 124 50 1.5801408616 42.9978188115 A1' A1 (1) + 125 104 1.5899424399 43.2645333162 E' B1 (2) + 126 51 1.5899424407 43.2645333381 E' A1 (1) + 127 148 1.6130575260 43.8935267859 A2'' B2 (3) + 128 176 1.7014114445 46.2977591362 E'' A2 (4) + 129 149 1.7014114445 46.2977591363 E'' B2 (3) + 130 105 1.7225959049 46.8742176108 E' B1 (2) + 131 52 1.7225959053 46.8742176235 E' A1 (1) + 132 53 1.7576204062 47.8272827443 A1' A1 (1) + 133 150 1.8187471808 49.4906268453 A2'' B2 (3) + 134 106 1.8394549017 50.0541125760 E' B1 (2) + 135 54 1.8394549018 50.0541125811 E' A1 (1) + 136 55 1.9603257710 53.3431761444 A1' A1 (1) + 137 56 2.1135515401 57.5126612946 A1' A1 (1) + 138 151 2.1311401288 57.9912711241 A2'' B2 (3) + 139 107 2.1480217178 58.4506425142 E' B1 (2) + 140 57 2.1480217178 58.4506425152 E' A1 (1) + 141 58 2.1761081212 59.2149124050 A1' A1 (1) + 142 152 2.2992649528 62.5661801689 E'' B2 (3) + 143 177 2.2992649528 62.5661801690 E'' A2 (4) + 144 59 2.4844571949 67.6055172708 A1' A1 (1) + 145 108 2.5090537002 68.2748222076 E' B1 (2) + 146 60 2.5090537006 68.2748222183 E' A1 (1) + 147 153 2.8411289232 77.3110484186 A2'' B2 (3) + 148 61 2.8916136155 78.6848067359 A1' A1 (1) + 149 154 2.9194844012 79.4432093720 E'' B2 (3) + 150 178 2.9194844012 79.4432093720 E'' A2 (4) + 151 62 2.9215539507 79.4995246772 E' A1 (1) + 152 109 2.9215539507 79.4995246772 E' B1 (2) + 153 179 2.9348111370 79.8602710548 A1'' A2 (4) + 154 110 2.9388555342 79.9703246975 E' B1 (2) + 155 63 2.9388555342 79.9703246975 E' A1 (1) + 156 155 2.9401368946 80.0051922887 E'' B2 (3) + 157 180 2.9401368946 80.0051922887 E'' A2 (4) + 158 64 2.9554207345 80.4210867144 A1' A1 (1) + 159 111 3.0729562402 83.6193904242 E' B1 (2) + 160 65 3.0729562402 83.6193904245 E' A1 (1) + 161 112 3.2291592047 87.8698891776 A2' B1 (2) + 162 181 3.2976159021 89.7326906193 E'' A2 (4) + 163 156 3.2976159021 89.7326906193 E'' B2 (3) + 164 66 3.4704881371 94.4367832832 E' A1 (1) + 165 113 3.4704881371 94.4367832832 E' B1 (2) + 166 157 3.4862695032 94.8662160871 A2'' B2 (3) + 167 158 3.4901366374 94.9714461591 E'' B2 (3) + 168 182 3.4901366374 94.9714461591 E'' A2 (4) + 169 114 3.5683397897 97.0994621183 E' B1 (2) + 170 67 3.5683397897 97.0994621185 E' A1 (1) + 171 68 3.5771560927 97.3393659196 A1' A1 (1) + 172 159 3.7788893342 102.8288064991 E'' B2 (3) + 173 183 3.7788893342 102.8288064991 E'' A2 (4) + 174 69 3.8376651262 104.4281771105 A1' A1 (1) + 175 160 3.8436084912 104.5899042937 A2'' B2 (3) + 176 115 3.8690886742 105.2832553232 E' B1 (2) + 177 70 3.8690886742 105.2832553233 E' A1 (1) + 178 116 3.9561149793 107.6513614770 A2' B1 (2) + 179 71 3.9942553947 108.6892149435 A1' A1 (1) + 180 117 4.2023829121 114.3526526140 E' B1 (2) + 181 72 4.2023829121 114.3526526153 E' A1 (1) + 182 161 4.4683120703 121.5889528949 A2'' B2 (3) + 183 73 4.5201645733 122.9999312346 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 47.39/ 3.54 seconds. +--executable xvscf finished with status 0 in 3.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283406 AO integrals were read. + 2613320 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959972 AO integrals were read. + 4784108 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298085 AO integrals were read. + 9138814 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576909 AO integrals were read. + 6546369 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5282513 1 83 0.1517998 2 + 2 -1.5046364 1 84 0.3740576 2 + 3 -1.5044643 1 85 0.5404048 2 + 4 -0.8644613 1 86 0.6761929 2 + 5 -0.8078043 1 87 0.7357452 2 + 6 -0.8075718 1 88 0.7707713 2 + 7 -0.7283097 1 89 0.8613911 2 + 8 -0.6648158 1 90 0.9263084 2 + 9 -0.6427450 1 91 1.0143158 2 + 10 -0.6218114 1 92 1.2180071 2 + 11 -0.6041050 1 93 1.2636621 2 + 12 -0.3437328 1 94 1.2882385 2 + 13 -1.5044643 2 95 1.3247380 2 + 14 -0.8078043 2 96 1.4045445 2 + 15 -0.6648158 2 97 1.4461915 2 + 16 -0.6427450 2 98 1.4861065 2 + 17 -0.6319119 2 99 1.5899424 2 + 18 -0.6218114 2 100 1.7225959 2 + 19 -0.3437328 2 101 1.8394549 2 + 20 -1.5281526 3 102 2.1480217 2 + 21 -0.8280048 3 103 2.5090537 2 + 22 -0.6680670 3 104 2.9215540 2 + 23 -0.6663644 3 105 2.9388555 2 + 24 -0.6254766 3 106 3.0729562 2 + 25 -0.6006660 3 107 3.2291592 2 + 26 -0.4812291 3 108 3.4704881 2 + 27 -0.6680670 4 109 3.5683398 2 + 28 -0.6254766 4 110 3.8690887 2 + 29 -0.4812291 4 111 3.9561150 2 + 30 0.0819563 1 112 4.2023829 2 + 31 0.1099886 1 113 0.0916208 3 + 32 0.1336146 1 114 0.1045270 3 + 33 0.1517998 1 115 0.1482014 3 + 34 0.2709248 1 116 0.2122618 3 + 35 0.3474027 1 117 0.4340438 3 + 36 0.3740576 1 118 0.4767736 3 + 37 0.4859462 1 119 0.6521772 3 + 38 0.5359565 1 120 0.7004763 3 + 39 0.5404048 1 121 0.7782234 3 + 40 0.6761929 1 122 0.8715563 3 + 41 0.6964156 1 123 0.9008030 3 + 42 0.7357452 1 124 1.0173876 3 + 43 0.8389189 1 125 1.2277188 3 + 44 0.8613911 1 126 1.2470722 3 + 45 0.9263084 1 127 1.2511554 3 + 46 0.9411484 1 128 1.3469844 3 + 47 0.9910058 1 129 1.3874710 3 + 48 1.0143158 1 130 1.4518395 3 + 49 1.0643898 1 131 1.5016793 3 + 50 1.2180071 1 132 1.6130575 3 + 51 1.2636621 1 133 1.7014114 3 + 52 1.3247380 1 134 1.8187472 3 + 53 1.3348642 1 135 2.1311401 3 + 54 1.4045445 1 136 2.2992650 3 + 55 1.4861065 1 137 2.8411289 3 + 56 1.5801409 1 138 2.9194844 3 + 57 1.5899424 1 139 2.9401369 3 + 58 1.7225959 1 140 3.2976159 3 + 59 1.7576204 1 141 3.4862695 3 + 60 1.8394549 1 142 3.4901366 3 + 61 1.9603258 1 143 3.7788893 3 + 62 2.1135515 1 144 3.8436085 3 + 63 2.1480217 1 145 4.4683121 3 + 64 2.1761081 1 146 0.0916208 4 + 65 2.4844572 1 147 0.2122618 4 + 66 2.5090537 1 148 0.4340438 4 + 67 2.8916136 1 149 0.7004763 4 + 68 2.9215540 1 150 0.8715563 4 + 69 2.9388555 1 151 1.2277188 4 + 70 2.9554207 1 152 1.2511554 4 + 71 3.0729562 1 153 1.3154824 4 + 72 3.4704881 1 154 1.3469844 4 + 73 3.5683398 1 155 1.3874710 4 + 74 3.5771561 1 156 1.5016793 4 + 75 3.8376651 1 157 1.7014114 4 + 76 3.8690887 1 158 2.2992650 4 + 77 3.9942554 1 159 2.9194844 4 + 78 4.2023829 1 160 2.9348111 4 + 79 4.5201646 1 161 2.9401369 4 + 80 0.1099886 2 162 3.2976159 4 + 81 0.1336146 2 163 3.4901366 4 + 82 0.1380293 2 164 3.7788893 4 +------------------------------------------------------------------------ + -1.5282513350763771 -1.5046364201035278 -1.5044643306844976 -0.86446126447684424 -0.80780429860991387 -0.80757179543559354 -0.72830965229701106 -0.66481584313516584 -0.64274503464130250 -0.62181141229306003 -0.60410497174889888 -0.34373281214252910 -1.5044643306845986 -0.80780429860999381 -0.66481584313526132 -0.64274503464128752 -0.63191192146117148 -0.62181141229305725 -0.34373281214227508 -1.5281525572493366 -0.82800484131279051 -0.66806701369141086 -0.66636437266576143 -0.62547655185139628 -0.60066602679083791 -0.48122912788253913 -0.66806701369148980 -0.62547655185137874 -0.48122912788298378 8.1956276625570423E-002 0.10998855921541520 0.13361463304380802 0.15179982077630277 0.27092477229926576 0.34740273726253473 0.37405761695552725 0.48594622778695451 0.53595650544030837 0.54040478581275930 0.67619291296904416 0.69641560303903405 0.73574519567198637 0.83891892724147210 0.86139112640380566 0.92630841821747900 0.94114837086081782 0.99100581450692715 1.0143158173763940 1.0643898093897222 1.2180070745921967 1.2636620527111753 1.3247380193257980 1.3348641906700240 1.4045445408347923 1.4861064669185147 1.5801408616189927 1.5899424407084821 1.7225959053398023 1.7576204061836616 1.8394549018432100 1.9603257710318476 2.1135515401462586 2.1480217178244798 2.1761081211681326 2.4844571948820038 2.5090537006014131 2.8916136154956096 2.9215539507332777 2.9388555341683174 2.9554207344861654 3.0729562402353747 3.4704881370794221 3.5683397896830780 3.5771560926819674 3.8376651262236559 3.8690886742383803 3.9942553947282771 4.2023829121185798 4.5201645732802582 0.10998855921063605 0.13361463304059815 0.13802927798675341 0.15179982077504411 0.37405761680547428 0.54040478574634221 0.67619291270429749 0.73574519567005114 0.77077130508062341 0.86139112636460957 0.92630841814858667 1.0143158173651596 1.2180070745762031 1.2636620527102553 1.2882384510857576 1.3247380193238549 1.4045445407753125 1.4461915229255917 1.4861064669181467 1.5899424399041573 1.7225959048724289 1.8394549016553581 2.1480217177858423 2.5090537002089786 2.9215539507334167 2.9388555341681903 3.0729562402263495 3.2291592046567739 3.4704881370798026 3.5683397896751439 3.8690886742348329 3.9561149793293380 4.2023829120711342 9.1620807753042266E-002 0.10452698316032095 0.14820141979276463 0.21226176857203866 0.43404377160011887 0.47677362620717428 0.65217716776459211 0.70047632143052363 0.77822342089310237 0.87155634812387206 0.90080303181977162 1.0173875862129707 1.2277187667016569 1.2470722160382719 1.2511554412141397 1.3469843604772636 1.3874709699883518 1.4518394763808928 1.5016793237590373 1.6130575259881021 1.7014114444564581 1.8187471808323317 2.1311401288059133 2.2992649528042945 2.8411289232202286 2.9194844012213164 2.9401368946456343 3.2976159021487845 3.4862695031928328 3.4901366374152571 3.7788893341990359 3.8436084912063651 4.4683120702668564 9.1620807752929939E-002 0.21226176857226664 0.43404377159943686 0.70047632142936367 0.87155634812212657 1.2277187667017309 1.2511554412140942 1.3154823888147027 1.3469843604762897 1.3874709699882126 1.5016793237580137 1.7014114444561008 2.2992649528046760 2.9194844012214061 2.9348111369729666 2.9401368946457733 3.2976159021487423 3.4901366374154352 3.7788893341991052 + @CHECKOUT-I, Total execution time (CPU/WALL): 62.43/ 9.65 seconds. +--executable xvtran finished with status 0 in 9.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613726 + PPPH 9060329 + PPHH 1936978 + PHPH 1013580 + PHHH 433347 + HHHH 24651 + + TOTAL 23082611 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.987448584395 a.u. + E2(AA) = -0.336993142880 a.u. + E2(AB) = -1.486054502758 a.u. + E2(TOT) = -2.160040788517 a.u. + Total MP2 energy = -1828.147489372912 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07468 [ 19 19 83 83]-0.07468 [ 26 26 113 113]-0.07072 +[ 29 29 146 146]-0.07072 [ 29 26 146 113]-0.06072 [ 26 29 113 146]-0.06072 +[ 29 12 146 33]-0.05872 [ 12 29 33 146]-0.05872 [ 26 19 113 83]-0.05872 +[ 19 26 83 113]-0.05872 [ 26 12 113 33]-0.05422 [ 12 26 33 113]-0.05422 +[ 29 19 146 83]-0.05422 [ 19 29 83 146]-0.05422 [ 19 12 83 33]-0.05183 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7591721334. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.74/ 2.21 seconds. +--executable xintprc finished with status 0 in 2.24 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.160040788517 a.u. + The total correlation energy is -1.700505488564 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13337812E+00. + Largest element of DIIS residual : -0.13337812E+00. + The total correlation energy is -2.130432624346 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13775185E+00. + Largest element of DIIS residual : -0.42725423E-01. + The total correlation energy is -1.940755275123 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52736309E-01. + Largest element of DIIS residual : -0.21587541E-01. + The total correlation energy is -1.945768097734 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18212031E-01. + Largest element of DIIS residual : -0.10782284E-01. + The total correlation energy is -1.971835642547 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55255130E-02. + Largest element of DIIS residual : -0.52500962E-02. + The total correlation energy is -1.972582991604 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43947851E-02. + Largest element of DIIS residual : -0.29371809E-02. + The total correlation energy is -1.972098606668 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18203282E-02. + Largest element of DIIS residual : -0.95070133E-03. + The total correlation energy is -1.973384925700 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.67083320E-03. + Largest element of DIIS residual : 0.25031178E-03. + The total correlation energy is -1.973020984773 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18360060E-03. + Largest element of DIIS residual : 0.17009030E-03. + The total correlation energy is -1.972939586651 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13446296E-03. + Largest element of DIIS residual : -0.77304040E-04. + The total correlation energy is -1.973013076070 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64476834E-04. + Largest element of DIIS residual : 0.46926400E-04. + The total correlation energy is -1.972981767003 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31108074E-04. + Largest element of DIIS residual : 0.20709736E-04. + The total correlation energy is -1.973000484026 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16873619E-04. + Largest element of DIIS residual : -0.12422378E-04. + The total correlation energy is -1.973003899939 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94564198E-05. + Largest element of DIIS residual : 0.57969940E-05. + The total correlation energy is -1.973001237492 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.61053607E-05. + Largest element of DIIS residual : 0.24148328E-05. + The total correlation energy is -1.973002828822 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18242953E-05. + Largest element of DIIS residual : -0.19040617E-05. + The total correlation energy is -1.973003893964 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15768463E-05. + Largest element of DIIS residual : -0.12006599E-05. + The total correlation energy is -1.973003375502 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.88570794E-06. + Largest element of DIIS residual : -0.90137234E-06. + The total correlation energy is -1.973003991512 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.52595512E-06. + Largest element of DIIS residual : -0.42185758E-06. + The total correlation energy is -1.973003925117 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33836789E-06. + Largest element of DIIS residual : -0.29035620E-06. + The total correlation energy is -1.973004004352 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17046712E-06. + Largest element of DIIS residual : -0.12244873E-06. + The total correlation energy is -1.973004066975 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75073318E-07. + Largest element of DIIS residual : -0.69251729E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.973004074689 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13394 [ 26 113 ]-0.13069 [ 29 146 ]-0.13069 +[ 11 35 ] 0.07825 [ 27 146 ]-0.07027 [ 22 113 ]-0.07027 +[ 17 82 ] 0.05106 [ 11 38 ] 0.04744 [ 9 33 ]-0.03821 +[ 16 83 ]-0.03821 [ 15 81 ]-0.03797 [ 8 32 ]-0.03797 +[ 28 147 ] 0.03689 [ 24 116 ] 0.03689 [ 23 115 ]-0.03207 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3173748778. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06094 [ 29 29 146 146]-0.06094 [ 12 12 33 33]-0.05357 +[ 19 19 83 83]-0.05357 [ 29 26 146 113]-0.04167 [ 26 29 113 146]-0.04167 +[ 26 11 113 34] 0.04009 [ 11 26 34 113] 0.04009 [ 29 11 146 34] 0.04009 +[ 11 29 34 146] 0.04009 [ 29 12 146 33]-0.03525 [ 12 29 33 146]-0.03525 +[ 26 19 113 83]-0.03525 [ 19 26 83 113]-0.03525 [ 12 12 33 31]-0.03325 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7375464022. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.160040788517 -1828.147489372912 DIIS + 1 -1.700505488564 -1827.687954072959 DIIS + 2 -2.130432624346 -1828.117881208740 DIIS + 3 -1.940755275123 -1827.928203859517 DIIS + 4 -1.945768097734 -1827.933216682129 DIIS + 5 -1.971835642547 -1827.959284226941 DIIS + 6 -1.972582991604 -1827.960031575998 DIIS + 7 -1.972098606668 -1827.959547191063 DIIS + 8 -1.973384925700 -1827.960833510095 DIIS + 9 -1.973020984773 -1827.960469569168 DIIS + 10 -1.972939586651 -1827.960388171046 DIIS + 11 -1.973013076070 -1827.960461660465 DIIS + 12 -1.972981767003 -1827.960430351398 DIIS + 13 -1.973000484026 -1827.960449068421 DIIS + 14 -1.973003899939 -1827.960452484334 DIIS + 15 -1.973001237492 -1827.960449821887 DIIS + 16 -1.973002828822 -1827.960451413217 DIIS + 17 -1.973003893964 -1827.960452478359 DIIS + 18 -1.973003375502 -1827.960451959897 DIIS + 19 -1.973003991512 -1827.960452575907 DIIS + 20 -1.973003925117 -1827.960452509512 DIIS + 21 -1.973004004352 -1827.960452588746 DIIS + 22 -1.973004074689 -1827.960452659084 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960452659084 + E(CCSD + T(CCSD)) = -1828.117284207848 + E(CCSD(T)) = -1828.078579791274 + @CHECKOUT-I, Total execution time (CPU/WALL): 32964.62/ 1040.68 seconds. +--executable xvcc finished with status 0 in 1040.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77871765E-01. + Largest element of DIIS residual : 0.77871765E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.72612191E-01. + Largest element of DIIS residual : 0.10231649E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11135286E-01. + Largest element of DIIS residual : 0.27588697E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23667603E-02. + Largest element of DIIS residual : -0.17845244E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14585945E-02. + Largest element of DIIS residual : 0.78953226E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.77453396E-03. + Largest element of DIIS residual : 0.56879547E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.39008317E-03. + Largest element of DIIS residual : 0.30927856E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20765701E-03. + Largest element of DIIS residual : 0.12666501E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11842410E-03. + Largest element of DIIS residual : 0.87276438E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34499409E-04. + Largest element of DIIS residual : 0.21800124E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27235762E-04. + Largest element of DIIS residual : 0.10636576E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10672645E-04. + Largest element of DIIS residual : 0.46627621E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.45877112E-05. + Largest element of DIIS residual : 0.25372785E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24183706E-05. + Largest element of DIIS residual : -0.17777388E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14098590E-05. + Largest element of DIIS residual : 0.11300696E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.85455832E-06. + Largest element of DIIS residual : 0.56330999E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.37579597E-06. + Largest element of DIIS residual : 0.37179658E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32935036E-06. + Largest element of DIIS residual : 0.24026331E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11720089E-06. + Largest element of DIIS residual : -0.66233212E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1557.14/ 52.80 seconds. +--executable xlambda finished with status 0 in 52.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.008 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.987448584394770 0.0000000000D+00 + + + calling reload -8914096101226 -8914096101409 -8914096062803 -8914096029314 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000412 + E(SCF)= -1825.987448584394770 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3754073222 -7112.3864199754 A1' A1 (1) + 2 2 -31.9484961812 -869.3627786408 A1' A1 (1) + 3 118 -27.4345189176 -746.5312126614 A2'' B2 (3) + 4 74 -27.4240720708 -746.2469395071 E' B1 (2) + 5 3 -27.4240720708 -746.2469395071 E' A1 (1) + 6 119 -20.6897359603 -562.9963376605 E B2 (3) + 7 4 -20.6897349501 -562.9963101716 E A1 (1) + 8 75 -20.6650811693 -562.3254466908 B1 (2) + 9 5 -20.6650811693 -562.3254466908 A1 (1) + 10 6 -20.6650806368 -562.3254322008 A1 (1) + 11 120 -11.4136303345 -310.5806710176 E B2 (3) + 12 7 -11.4136283766 -310.5806177398 E A1 (1) + 13 8 -11.3979337306 -310.1535447099 A1 (1) + 14 76 -11.3979337306 -310.1535447099 B1 (2) + 15 9 -11.3979336599 -310.1535427864 A1 (1) + 16 10 -4.1280593728 -112.3302062918 A1' A1 (1) + 17 121 -2.7173884243 -73.9438982610 A2'' B2 (3) + 18 77 -2.7044897082 -73.5929063509 E' B1 (2) + 19 11 -2.7044897082 -73.5929063509 E' A1 (1) + 20 12 -1.5282513351 -41.5858330103 A1' A1 (1) + 21 122 -1.5281525572 -41.5831451290 A2'' B2 (3) + 22 13 -1.5046364201 -40.9432385050 A1' A1 (1) + 23 78 -1.5044643307 -40.9385557139 E' B1 (2) + 24 14 -1.5044643307 -40.9385557139 E' A1 (1) + 25 15 -0.8644612645 -23.5231869021 A1' A1 (1) + 26 123 -0.8280048413 -22.5311571940 A2'' B2 (3) + 27 79 -0.8078042986 -21.9814724816 E' B1 (2) + 28 16 -0.8078042986 -21.9814724816 E' A1 (1) + 29 17 -0.8075717954 -21.9751457486 A1' A1 (1) + 30 18 -0.7283096523 -19.8183131826 A1' A1 (1) + 31 162 -0.6680670137 -18.1790276465 E'' A2 (4) + 32 124 -0.6680670137 -18.1790276465 E'' B2 (3) + 33 125 -0.6663643727 -18.1326964287 A2'' B2 (3) + 34 80 -0.6648158431 -18.0905587979 E' B1 (2) + 35 19 -0.6648158431 -18.0905587979 E' A1 (1) + 36 20 -0.6427450346 -17.4899815661 E' A1 (1) + 37 81 -0.6427450346 -17.4899815661 E' B1 (2) + 38 82 -0.6319119215 -17.1951975699 A2' B1 (2) + 39 126 -0.6254765519 -17.0200822601 E'' B2 (3) + 40 163 -0.6254765519 -17.0200822601 E'' A2 (4) + 41 21 -0.6218114123 -16.9203487424 E' A1 (1) + 42 83 -0.6218114123 -16.9203487424 E' B1 (2) + 43 22 -0.6041049717 -16.4385320001 A1' A1 (1) + 44 127 -0.6006660268 -16.3449535504 A2'' B2 (3) + 45 164 -0.4812291279 -13.0949103021 E'' A2 (4) + 46 128 -0.4812291279 -13.0949103021 E'' B2 (3) + 47 23 -0.3437328121 -9.3534453384 E' A1 (1) + 48 84 -0.3437328121 -9.3534453384 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819562766 2.2301436653 A1' A1 (1) + 50 165 0.0916208078 2.4931289272 E'' A2 (4) + 51 129 0.0916208078 2.4931289272 E'' B2 (3) + 52 130 0.1045269832 2.8443238144 A2'' B2 (3) + 53 85 0.1099885592 2.9929408543 E' B1 (2) + 54 25 0.1099885592 2.9929408544 E' A1 (1) + 55 86 0.1336146330 3.6358390075 E' B1 (2) + 56 26 0.1336146330 3.6358390076 E' A1 (1) + 57 87 0.1380292780 3.7559676037 A2' B1 (2) + 58 131 0.1482014198 4.0327656544 A2'' B2 (3) + 59 88 0.1517998208 4.1306831232 E' B1 (2) + 60 27 0.1517998208 4.1306831232 E' A1 (1) + 61 132 0.2122617686 5.7759363658 E'' B2 (3) + 62 166 0.2122617686 5.7759363658 E'' A2 (4) + 63 28 0.2709247723 7.3722378516 A1' A1 (1) + 64 29 0.3474027373 9.4533090779 A1' A1 (1) + 65 89 0.3740576168 10.1786252246 E' B1 (2) + 66 30 0.3740576170 10.1786252287 E' A1 (1) + 67 167 0.4340437716 11.8109314814 E'' A2 (4) + 68 133 0.4340437716 11.8109314814 E'' B2 (3) + 69 134 0.4767736262 12.9736699377 A2'' B2 (3) + 70 31 0.4859462278 13.2232691161 A1' A1 (1) + 71 32 0.5359565054 14.5841179553 A1' A1 (1) + 72 90 0.5404047857 14.7051618161 E' B1 (2) + 73 33 0.5404047858 14.7051618179 E' A1 (1) + 74 135 0.6521771678 17.7466429568 A2'' B2 (3) + 75 91 0.6761929127 18.4001446000 E' B1 (2) + 76 34 0.6761929130 18.4001446072 E' A1 (1) + 77 35 0.6964156030 18.9504319800 A1' A1 (1) + 78 168 0.7004763214 19.0609297450 E'' A2 (4) + 79 136 0.7004763214 19.0609297451 E'' B2 (3) + 80 92 0.7357451957 20.0206446041 E' B1 (2) + 81 36 0.7357451957 20.0206446041 E' A1 (1) + 82 93 0.7707713051 20.9737534963 A2' B1 (2) + 83 137 0.7782234209 21.1765358768 A2'' B2 (3) + 84 37 0.8389189272 22.8281445707 A1' A1 (1) + 85 94 0.8613911264 23.4396441969 E' B1 (2) + 86 38 0.8613911264 23.4396441979 E' A1 (1) + 87 169 0.8715563481 23.7162539435 E'' A2 (4) + 88 138 0.8715563481 23.7162539435 E'' B2 (3) + 89 139 0.9008030318 24.5120966667 A2'' B2 (3) + 90 95 0.9263084181 25.2061335129 E' B1 (2) + 91 39 0.9263084182 25.2061335148 E' A1 (1) + 92 40 0.9411483709 25.6099491558 A1' A1 (1) + 93 41 0.9910058145 26.9666391702 A1' A1 (1) + 94 96 1.0143158174 27.6009365950 E' B1 (2) + 95 42 1.0143158174 27.6009365953 E' A1 (1) + 96 140 1.0173875862 27.6845236748 A2'' B2 (3) + 97 43 1.0643898094 28.9635191904 A1' A1 (1) + 98 97 1.2180070746 33.1436574902 E' B1 (2) + 99 44 1.2180070746 33.1436574906 E' A1 (1) + 100 141 1.2277187667 33.4079260681 E'' B2 (3) + 101 170 1.2277187667 33.4079260681 E'' A2 (4) + 102 142 1.2470722160 33.9345601981 A2'' B2 (3) + 103 171 1.2511554412 34.0456704039 E'' A2 (4) + 104 143 1.2511554412 34.0456704039 E'' B2 (3) + 105 98 1.2636620527 34.3859926043 E' B1 (2) + 106 45 1.2636620527 34.3859926044 E' A1 (1) + 107 99 1.2882384511 35.0547504031 A2' B1 (2) + 108 172 1.3154823888 35.7960956380 A1'' A2 (4) + 109 100 1.3247380193 36.0479541484 E' B1 (2) + 110 46 1.3247380193 36.0479541484 E' A1 (1) + 111 47 1.3348641907 36.3235012793 A1' A1 (1) + 112 173 1.3469843605 36.6533078667 E'' A2 (4) + 113 144 1.3469843605 36.6533078668 E'' B2 (3) + 114 174 1.3874709700 37.7550045207 E'' A2 (4) + 115 145 1.3874709700 37.7550045207 E'' B2 (3) + 116 101 1.4045445408 38.2196000014 E' B1 (2) + 117 48 1.4045445408 38.2196000030 E' A1 (1) + 118 102 1.4461915229 39.3528720002 A2' B1 (2) + 119 146 1.4518394764 39.5065606271 A2'' B2 (3) + 120 103 1.4861064669 40.4390128445 E' B1 (2) + 121 49 1.4861064669 40.4390128445 E' A1 (1) + 122 175 1.5016793238 40.8627718226 E'' A2 (4) + 123 147 1.5016793238 40.8627718227 E'' B2 (3) + 124 50 1.5801408616 42.9978188115 A1' A1 (1) + 125 104 1.5899424399 43.2645333162 E' B1 (2) + 126 51 1.5899424407 43.2645333381 E' A1 (1) + 127 148 1.6130575260 43.8935267859 A2'' B2 (3) + 128 176 1.7014114445 46.2977591362 E'' A2 (4) + 129 149 1.7014114445 46.2977591363 E'' B2 (3) + 130 105 1.7225959049 46.8742176108 E' B1 (2) + 131 52 1.7225959053 46.8742176235 E' A1 (1) + 132 53 1.7576204062 47.8272827443 A1' A1 (1) + 133 150 1.8187471808 49.4906268453 A2'' B2 (3) + 134 106 1.8394549017 50.0541125760 E' B1 (2) + 135 54 1.8394549018 50.0541125811 E' A1 (1) + 136 55 1.9603257710 53.3431761444 A1' A1 (1) + 137 56 2.1135515401 57.5126612946 A1' A1 (1) + 138 151 2.1311401288 57.9912711241 A2'' B2 (3) + 139 107 2.1480217178 58.4506425142 E' B1 (2) + 140 57 2.1480217178 58.4506425152 E' A1 (1) + 141 58 2.1761081212 59.2149124050 A1' A1 (1) + 142 152 2.2992649528 62.5661801689 E'' B2 (3) + 143 177 2.2992649528 62.5661801690 E'' A2 (4) + 144 59 2.4844571949 67.6055172708 A1' A1 (1) + 145 108 2.5090537002 68.2748222076 E' B1 (2) + 146 60 2.5090537006 68.2748222183 E' A1 (1) + 147 153 2.8411289232 77.3110484186 A2'' B2 (3) + 148 61 2.8916136155 78.6848067359 A1' A1 (1) + 149 154 2.9194844012 79.4432093720 E'' B2 (3) + 150 178 2.9194844012 79.4432093720 E'' A2 (4) + 151 62 2.9215539507 79.4995246772 E' A1 (1) + 152 109 2.9215539507 79.4995246772 E' B1 (2) + 153 179 2.9348111370 79.8602710548 A1'' A2 (4) + 154 110 2.9388555342 79.9703246975 E' B1 (2) + 155 63 2.9388555342 79.9703246975 E' A1 (1) + 156 155 2.9401368946 80.0051922887 E'' B2 (3) + 157 180 2.9401368946 80.0051922887 E'' A2 (4) + 158 64 2.9554207345 80.4210867144 A1' A1 (1) + 159 111 3.0729562402 83.6193904242 E' B1 (2) + 160 65 3.0729562402 83.6193904245 E' A1 (1) + 161 112 3.2291592047 87.8698891776 A2' B1 (2) + 162 181 3.2976159021 89.7326906193 E'' A2 (4) + 163 156 3.2976159021 89.7326906193 E'' B2 (3) + 164 66 3.4704881371 94.4367832832 E' A1 (1) + 165 113 3.4704881371 94.4367832832 E' B1 (2) + 166 157 3.4862695032 94.8662160871 A2'' B2 (3) + 167 158 3.4901366374 94.9714461591 E'' B2 (3) + 168 182 3.4901366374 94.9714461591 E'' A2 (4) + 169 114 3.5683397897 97.0994621183 E' B1 (2) + 170 67 3.5683397897 97.0994621185 E' A1 (1) + 171 68 3.5771560927 97.3393659196 A1' A1 (1) + 172 159 3.7788893342 102.8288064991 E'' B2 (3) + 173 183 3.7788893342 102.8288064991 E'' A2 (4) + 174 69 3.8376651262 104.4281771105 A1' A1 (1) + 175 160 3.8436084912 104.5899042937 A2'' B2 (3) + 176 115 3.8690886742 105.2832553232 E' B1 (2) + 177 70 3.8690886742 105.2832553233 E' A1 (1) + 178 116 3.9561149793 107.6513614770 A2' B1 (2) + 179 71 3.9942553947 108.6892149435 A1' A1 (1) + 180 117 4.2023829121 114.3526526140 E' B1 (2) + 181 72 4.2023829121 114.3526526153 E' A1 (1) + 182 161 4.4683120703 121.5889528949 A2'' B2 (3) + 183 73 4.5201645733 122.9999312346 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.13/ 0.66 seconds. +--executable xvscf finished with status 0 in 0.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283406 AO integrals were read. + 4653222 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959972 AO integrals were read. + 7500938 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298085 AO integrals were read. + 14401885 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576909 AO integrals were read. + 9319842 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3754073 1 93 3.5771561 1 + 2 -31.9484962 1 94 3.8376651 1 + 3 -27.4240721 1 95 3.8690887 1 + 4 -20.6897350 1 96 3.9942554 1 + 5 -20.6650812 1 97 4.2023829 1 + 6 -20.6650806 1 98 4.5201646 1 + 7 -11.4136284 1 99 0.1099886 2 + 8 -11.3979337 1 100 0.1336146 2 + 9 -11.3979337 1 101 0.1380293 2 + 10 -4.1280594 1 102 0.1517998 2 + 11 -2.7044897 1 103 0.3740576 2 + 12 -1.5282513 1 104 0.5404048 2 + 13 -1.5046364 1 105 0.6761929 2 + 14 -1.5044643 1 106 0.7357452 2 + 15 -0.8644613 1 107 0.7707713 2 + 16 -0.8078043 1 108 0.8613911 2 + 17 -0.8075718 1 109 0.9263084 2 + 18 -0.7283097 1 110 1.0143158 2 + 19 -0.6648158 1 111 1.2180071 2 + 20 -0.6427450 1 112 1.2636621 2 + 21 -0.6218114 1 113 1.2882385 2 + 22 -0.6041050 1 114 1.3247380 2 + 23 -0.3437328 1 115 1.4045445 2 + 24 -27.4240721 2 116 1.4461915 2 + 25 -20.6650812 2 117 1.4861065 2 + 26 -11.3979337 2 118 1.5899424 2 + 27 -2.7044897 2 119 1.7225959 2 + 28 -1.5044643 2 120 1.8394549 2 + 29 -0.8078043 2 121 2.1480217 2 + 30 -0.6648158 2 122 2.5090537 2 + 31 -0.6427450 2 123 2.9215540 2 + 32 -0.6319119 2 124 2.9388555 2 + 33 -0.6218114 2 125 3.0729562 2 + 34 -0.3437328 2 126 3.2291592 2 + 35 -27.4345189 3 127 3.4704881 2 + 36 -20.6897360 3 128 3.5683398 2 + 37 -11.4136303 3 129 3.8690887 2 + 38 -2.7173884 3 130 3.9561150 2 + 39 -1.5281526 3 131 4.2023829 2 + 40 -0.8280048 3 132 0.0916208 3 + 41 -0.6680670 3 133 0.1045270 3 + 42 -0.6663644 3 134 0.1482014 3 + 43 -0.6254766 3 135 0.2122618 3 + 44 -0.6006660 3 136 0.4340438 3 + 45 -0.4812291 3 137 0.4767736 3 + 46 -0.6680670 4 138 0.6521772 3 + 47 -0.6254766 4 139 0.7004763 3 + 48 -0.4812291 4 140 0.7782234 3 + 49 0.0819563 1 141 0.8715563 3 + 50 0.1099886 1 142 0.9008030 3 + 51 0.1336146 1 143 1.0173876 3 + 52 0.1517998 1 144 1.2277188 3 + 53 0.2709248 1 145 1.2470722 3 + 54 0.3474027 1 146 1.2511554 3 + 55 0.3740576 1 147 1.3469844 3 + 56 0.4859462 1 148 1.3874710 3 + 57 0.5359565 1 149 1.4518395 3 + 58 0.5404048 1 150 1.5016793 3 + 59 0.6761929 1 151 1.6130575 3 + 60 0.6964156 1 152 1.7014114 3 + 61 0.7357452 1 153 1.8187472 3 + 62 0.8389189 1 154 2.1311401 3 + 63 0.8613911 1 155 2.2992650 3 + 64 0.9263084 1 156 2.8411289 3 + 65 0.9411484 1 157 2.9194844 3 + 66 0.9910058 1 158 2.9401369 3 + 67 1.0143158 1 159 3.2976159 3 + 68 1.0643898 1 160 3.4862695 3 + 69 1.2180071 1 161 3.4901366 3 + 70 1.2636621 1 162 3.7788893 3 + 71 1.3247380 1 163 3.8436085 3 + 72 1.3348642 1 164 4.4683121 3 + 73 1.4045445 1 165 0.0916208 4 + 74 1.4861065 1 166 0.2122618 4 + 75 1.5801409 1 167 0.4340438 4 + 76 1.5899424 1 168 0.7004763 4 + 77 1.7225959 1 169 0.8715563 4 + 78 1.7576204 1 170 1.2277188 4 + 79 1.8394549 1 171 1.2511554 4 + 80 1.9603258 1 172 1.3154824 4 + 81 2.1135515 1 173 1.3469844 4 + 82 2.1480217 1 174 1.3874710 4 + 83 2.1761081 1 175 1.5016793 4 + 84 2.4844572 1 176 1.7014114 4 + 85 2.5090537 1 177 2.2992650 4 + 86 2.8916136 1 178 2.9194844 4 + 87 2.9215540 1 179 2.9348111 4 + 88 2.9388555 1 180 2.9401369 4 + 89 2.9554207 1 181 3.2976159 4 + 90 3.0729562 1 182 3.4901366 4 + 91 3.4704881 1 183 3.7788893 4 + 92 3.5683398 1 +------------------------------------------------------------------------ + -261.37540732219293 -31.948496181228020 -27.424072070774926 -20.689734950100668 -20.665081169332147 -20.665080636833714 -11.413628376563715 -11.397933730553788 -11.397933659867780 -4.1280593728227277 -2.7044897081885786 -1.5282513350763771 -1.5046364201035278 -1.5044643306844976 -0.86446126447684424 -0.80780429860991387 -0.80757179543559354 -0.72830965229701106 -0.66481584313516584 -0.64274503464130250 -0.62181141229306003 -0.60410497174889888 -0.34373281214252910 -27.424072070775118 -20.665081169332609 -11.397933730553003 -2.7044897081886665 -1.5044643306845986 -0.80780429860999381 -0.66481584313526132 -0.64274503464128752 -0.63191192146117148 -0.62181141229305725 -0.34373281214227508 -27.434518917600478 -20.689735960300084 -11.413630334485434 -2.7173884243222242 -1.5281525572493366 -0.82800484131279051 -0.66806701369141086 -0.66636437266576143 -0.62547655185139628 -0.60066602679083791 -0.48122912788253913 -0.66806701369148980 -0.62547655185137874 -0.48122912788298378 8.1956276625570423E-002 0.10998855921541520 0.13361463304380802 0.15179982077630277 0.27092477229926576 0.34740273726253473 0.37405761695552725 0.48594622778695451 0.53595650544030837 0.54040478581275930 0.67619291296904416 0.69641560303903405 0.73574519567198637 0.83891892724147210 0.86139112640380566 0.92630841821747900 0.94114837086081782 0.99100581450692715 1.0143158173763940 1.0643898093897222 1.2180070745921967 1.2636620527111753 1.3247380193257980 1.3348641906700240 1.4045445408347923 1.4861064669185147 1.5801408616189927 1.5899424407084821 1.7225959053398023 1.7576204061836616 1.8394549018432100 1.9603257710318476 2.1135515401462586 2.1480217178244798 2.1761081211681326 2.4844571948820038 2.5090537006014131 2.8916136154956096 2.9215539507332777 2.9388555341683174 2.9554207344861654 3.0729562402353747 3.4704881370794221 3.5683397896830780 3.5771560926819674 3.8376651262236559 3.8690886742383803 3.9942553947282771 4.2023829121185798 4.5201645732802582 0.10998855921063605 0.13361463304059815 0.13802927798675341 0.15179982077504411 0.37405761680547428 0.54040478574634221 0.67619291270429749 0.73574519567005114 0.77077130508062341 0.86139112636460957 0.92630841814858667 1.0143158173651596 1.2180070745762031 1.2636620527102553 1.2882384510857576 1.3247380193238549 1.4045445407753125 1.4461915229255917 1.4861064669181467 1.5899424399041573 1.7225959048724289 1.8394549016553581 2.1480217177858423 2.5090537002089786 2.9215539507334167 2.9388555341681903 3.0729562402263495 3.2291592046567739 3.4704881370798026 3.5683397896751439 3.8690886742348329 3.9561149793293380 4.2023829120711342 9.1620807753042266E-002 0.10452698316032095 0.14820141979276463 0.21226176857203866 0.43404377160011887 0.47677362620717428 0.65217716776459211 0.70047632143052363 0.77822342089310237 0.87155634812387206 0.90080303181977162 1.0173875862129707 1.2277187667016569 1.2470722160382719 1.2511554412141397 1.3469843604772636 1.3874709699883518 1.4518394763808928 1.5016793237590373 1.6130575259881021 1.7014114444564581 1.8187471808323317 2.1311401288059133 2.2992649528042945 2.8411289232202286 2.9194844012213164 2.9401368946456343 3.2976159021487845 3.4862695031928328 3.4901366374152571 3.7788893341990359 3.8436084912063651 4.4683120702668564 9.1620807752929939E-002 0.21226176857226664 0.43404377159943686 0.70047632142936367 0.87155634812212657 1.2277187667017309 1.2511554412140942 1.3154823888147027 1.3469843604762897 1.3874709699882126 1.5016793237580137 1.7014114444561008 2.2992649528046760 2.9194844012214061 2.9348111369729666 2.9401368946457733 3.2976159021487423 3.4901366374154352 3.7788893341991052 + @CHECKOUT-I, Total execution time (CPU/WALL): 77.19/ 12.03 seconds. +--executable xvtran finished with status 0 in 12.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613726 + PPPH 15035993 + PPHH 5334470 + PHPH 2753951 + PHHH 1955804 + HHHH 181943 + + TOTAL 35875887 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.29/ 2.91 seconds. +--executable xintprc finished with status 0 in 2.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.92/ 1.92 seconds. +--executable xfillfc finished with status 0 in 1.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00137 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98371 1.98352 1.98352 1.98352 1.98342 + 1.96562 1.96524 1.96524 1.96519 1.96474 1.95746 1.94193 1.94193 + 1.94150 1.94115 1.94115 1.94018 1.94018 1.93902 1.93443 1.93443 + 1.93428 1.93428 1.93115 1.91788 1.90165 1.90165 1.87958 1.87958 + 0.11988 0.11988 0.10690 0.10690 0.07854 0.07782 0.07460 0.07399 + 0.07399 0.06359 0.06359 0.02748 0.02606 0.02606 0.02568 0.02384 + 0.02252 0.02252 0.01978 0.01687 0.01687 0.01492 0.01215 0.01215 + 0.01174 0.01168 0.01145 0.01033 0.01033 0.00928 0.00876 0.00876 + 0.00829 0.00826 0.00818 0.00818 0.00801 0.00801 0.00792 0.00792 + 0.00760 0.00760 0.00719 0.00719 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00491 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00125 0.00125 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00006 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 331.77/ 16.04 seconds. +--executable xdens finished with status 0 in 16.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.80/ 4.39 seconds. +--executable xanti finished with status 0 in 4.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.75/ 3.30 seconds. +--executable xbcktrn finished with status 0 in 3.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000001 + C #2 y -2.9037601346 + C #2 z -0.0000000000 + C #3 x -2.4896333197 + C #3 z -1.4373904674 + C #4 z 1.4373904674 + O #5 y 3.4530788676 + O #5 z 0.0000000000 + O #6 x 2.9580998068 + O #6 z 1.7078597198 + O #7 z -1.7078597198 + + + FE#1 0.0000000000 0.0000000000 0.0000000001 + C #2 1 0.0000000000 -1.4518800673 -0.0000000000 + C #2 2 0.0000000000 1.4518800673 -0.0000000000 + C #3 1 -1.2448166599 0.0000000000 -0.7186952337 + C #3 2 1.2448166599 0.0000000000 -0.7186952337 + C #4 0.0000000000 0.0000000000 1.4373904674 + O #5 1 0.0000000000 1.7265394338 0.0000000000 + O #5 2 0.0000000000 -1.7265394338 0.0000000000 + O #6 1 1.4790499034 0.0000000000 0.8539298599 + O #6 2 -1.4790499034 0.0000000000 0.8539298599 + O #7 0.0000000000 0.0000000000 -1.7078597198 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000046 + C #2 y -6.0499835271 + C #2 z 0.0000000003 + C #3 x -7.9922400427 + C #3 z -4.6143219354 + C #4 z 4.6143219395 + O #5 y -121.8231305867 + O #5 z -0.0000000000 + O #6 x -104.0391067357 + O #6 z -60.0670062800 + O #7 z 60.0670062801 + + + FE#1 0.0000000000 0.0000000000 -0.0000000046 + C #2 1 0.0000000000 -3.0249917636 0.0000000002 + C #2 2 0.0000000000 3.0249917636 0.0000000002 + C #3 1 -3.9961200213 0.0000000000 -2.3071609677 + C #3 2 3.9961200213 0.0000000000 -2.3071609677 + C #4 0.0000000000 0.0000000000 4.6143219395 + O #5 1 0.0000000000 -60.9115652933 -0.0000000000 + O #5 2 0.0000000000 60.9115652933 -0.0000000000 + O #6 1 -52.0195533679 0.0000000000 -30.0335031400 + O #6 2 52.0195533679 0.0000000000 -30.0335031400 + O #7 0.0000000000 0.0000000000 60.0670062801 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000000 + C #2 y -1.5638481046 + C #2 z -0.0000000000 + C #3 x -1.2378749750 + C #3 z -0.7146874501 + C #4 z 0.7146874501 + O #5 y 1.5961792794 + O #5 z 0.0000000000 + O #6 x 1.3566162947 + O #6 z 0.7832427829 + O #7 z -0.7832427829 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.7819240523 -0.0000000000 + C #2 2 0.0000000000 0.7819240523 -0.0000000000 + C #3 1 -0.6189374875 0.0000000000 -0.3573437251 + C #3 2 0.6189374875 0.0000000000 -0.3573437251 + C #4 0.0000000000 0.0000000000 0.7146874501 + O #5 1 0.0000000000 0.7980896397 0.0000000000 + O #5 2 0.0000000000 -0.7980896397 0.0000000000 + O #6 1 0.6783081473 0.0000000000 0.3916213915 + O #6 2 -0.6783081473 0.0000000000 0.3916213915 + O #7 0.0000000000 0.0000000000 -0.7832427829 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.08 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000045 + C #2 y -7.8791346561 + C #2 z -0.0000000003 + C #3 x -4.2132319964 + C #3 z -2.4325106318 + C #4 z 2.4325106278 + O #5 y 71.4770733774 + O #5 z 0.0000000000 + O #6 x 60.9029326085 + O #6 z 35.1623245358 + O #7 z -35.1623245360 + + + FE#1 0.0000000000 0.0000000000 0.0000000045 + C #2 1 0.0000000000 -3.9395673280 -0.0000000002 + C #2 2 0.0000000000 3.9395673280 -0.0000000002 + C #3 1 -2.1066159982 0.0000000000 -1.2162553159 + C #3 2 2.1066159982 0.0000000000 -1.2162553159 + C #4 0.0000000000 0.0000000000 2.4325106278 + O #5 1 0.0000000000 35.7385366887 0.0000000000 + O #5 2 0.0000000000 -35.7385366887 0.0000000000 + O #6 1 30.4514663042 0.0000000000 17.5811622679 + O #6 2 -30.4514663042 0.0000000000 17.5811622679 + O #7 0.0000000000 0.0000000000 -35.1623245360 + + + Evaluation of 2e integral derivatives required 85.80 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0000162113 + C #2 z 0.0000000000 + C #3 x -0.0001463123 + C #3 z -0.0000844734 + C #4 z 0.0000844734 + O #5 y -0.0000569927 + O #5 z -0.0000000000 + O #6 x -0.0001964928 + O #6 z -0.0001134452 + O #7 z 0.0001134452 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0000081057 0.0000000000 + C #2 2 0.0000000000 0.0000081057 0.0000000000 + C #3 1 -0.0000731562 0.0000000000 -0.0000422367 + C #3 2 0.0000731562 0.0000000000 -0.0000422367 + C #4 0.0000000000 0.0000000000 0.0000844734 + O #5 1 0.0000000000 -0.0000284963 -0.0000000000 + O #5 2 0.0000000000 0.0000284963 -0.0000000000 + O #6 1 -0.0000982464 0.0000000000 -0.0000567226 + O #6 2 0.0000982464 0.0000000000 -0.0000567226 + O #7 0.0000000000 0.0000000000 0.0001134452 + + + Molecular gradient norm 0.322E-03 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 87.85/ 53.55 seconds. +--executable xvdint finished with status 0 in 53.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000054 + 0.000000000000000 -0.000008105669072 0.000000000000628 + 0.000000000000000 0.000008105669072 0.000000000000628 + -0.000073156152714 0.000000000000000 -0.000042236724651 + 0.000073156152714 0.000000000000000 -0.000042236724651 + 0.000000000000000 0.000000000000000 0.000084473448623 + 0.000000000000000 -0.000028496337139 -0.000000000000191 + 0.000000000000000 0.000028496337139 -0.000000000000191 + -0.000098246395553 0.000000000000000 -0.000056722582939 + 0.000098246395553 0.000000000000000 -0.000056722582939 + 0.000000000000000 0.000000000000000 0.000113445165890 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457648342678967 0.000008105669072 + [rFeCE] 3.460034299545558 0.000084473448887 + [a90 ] 1.570796326794897 0.000000000000138 + [rFeCE] 3.460034299545558 0.000084473448887 + [a120 ] 2.094395102393195 -0.000000000000385 + [dn90 ] -1.570796326794897 0.000000000000893 + [rFeCE] 3.460034299545558 0.000084473448887 + [a120 ] 2.094395102393195 -0.000000000000385 + [d90 ] 1.570796326794897 0.000000000000499 + [rFeCA] 3.457648342678967 0.000008105669072 + [a90 ] 1.570796326794897 0.000000000000138 + [dn90 ] -1.570796326794897 0.000000000000893 + [rFeOA] 5.638862791486117 0.000028496337139 + [a90 ] 1.570796326794897 0.000000000000138 + [d90 ] 1.570796326794897 0.000000000000499 + [rFeOA] 5.638862791486117 0.000028496337139 + [a90 ] 1.570796326794897 0.000000000000138 + [dn90 ] -1.570796326794897 0.000000000000893 + [rFeOE] 5.646713977034080 0.000113445165862 + [a90 ] 1.570796326794897 0.000000000000138 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.646713977034080 0.000113445165862 + [a90 ] 1.570796326794897 0.000000000000138 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.646713977034080 0.000113445165862 + [a90 ] 1.570796326794897 0.000000000000138 + [d0 ] -0.000000000000000 0.000000000000000 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.269348 -0.023897 -1.159734 -0.217995 + rFeCE -0.023897 1.349088 0.113410 -0.760716 + rFeOA -1.159734 0.113410 1.317924 0.423688 + rFeOE -0.217995 -0.760716 0.423688 1.806594 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.672149 0.293290 0.433009 0.524118 + rFeCE -0.146493 0.750321 -0.591377 0.256574 + rFeOA 0.708901 0.007005 -0.414335 -0.570733 + rFeOE -0.155608 0.592410 0.539539 -0.577697 + The eigenvalues of the Hessian matrix: + 0.10188 0.74019 2.14008 2.76081 + Gradients along Hessian eigenvectors: + -0.00002 0.00023 0.00001 -0.00009 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00020. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000081057 0.0000107889 1.8297086973 1.8297194861 + rFeCE 0.0000844734 -0.0000747977 1.8309712913 1.8308964935 + rFeOA 0.0000284963 0.0000335289 2.9839576700 2.9839911989 + rFeOE 0.0001134452 -0.0000700827 2.9881123384 2.9880422557 +-------------------------------------------------------------------------- + Minimum force: 0.000008106 / RMS force: 0.000072255 + Updating structure... + Rotational constants (in cm-1): + 0.0263505344 0.0263505344 0.0307001884 + Rotational constants (in MHz): + 789.9692595942 789.9692595942 920.3686236299 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45766873 -0.00000000 + C 6 -2.99635519 0.00000000 -1.72994648 + C 6 -0.00000000 -0.00000000 3.45989295 + C 6 2.99635519 0.00000000 -1.72994648 + C 6 -0.00000000 3.45766873 0.00000000 + O 8 0.00000000 -5.63892615 -0.00000000 + O 8 -0.00000000 5.63892615 0.00000000 + O 8 -4.89008306 -0.00000000 -2.82329077 + O 8 -0.00000000 -0.00000000 5.64658154 + O 8 4.89008306 -0.00000000 -2.82329077 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82972 0.00000 + C [ 3] 1.83090 2.58845 0.00000 + C [ 4] 1.83090 2.58845 3.17121 0.00000 + C [ 5] 1.83090 2.58845 3.17121 3.17121 0.00000 + C [ 6] 1.82972 3.65944 2.58845 2.58845 2.58845 + O [ 7] 2.98399 1.15427 3.50091 3.50091 3.50091 + O [ 8] 2.98399 4.81371 3.50091 3.50091 3.50091 + O [ 9] 2.98804 3.50375 1.15715 4.21324 4.21324 + O [10] 2.98804 3.50375 4.21324 1.15715 4.21324 + O [11] 2.98804 3.50375 4.21324 4.21324 1.15715 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81371 0.00000 + O [ 8] 1.15427 5.96798 0.00000 + O [ 9] 3.50375 4.22287 4.22287 0.00000 + O [10] 3.50375 4.22287 4.22287 5.17544 0.00000 + O [11] 3.50375 4.22287 4.22287 5.17544 5.17544 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263505344 0.0307001884 0.0263505344 + Rotational constants (in MHz): + 789.9692595942 920.3686236299 789.9692595942 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.42/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.457668730721752 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.000000000000001 -0.000000000000000 3.459892952357587 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 0.000000000000000 -5.638926151930471 -0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 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-1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.000000000000000 -0.000000000000001 5.646581539894562 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 794.2130814035 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.74/ 0.11 SECONDS. + @TWOEL-I, 4283412 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298124 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6959976 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8576923 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33118435. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 44.62/ 17.96 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 45.77/ 18.11 seconds. +--executable xvmol finished with status 0 in 18.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.35/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.987355870604006 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.987433716607939 0.5180898255D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.987433708050048 0.1477165509D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.987433718606098 0.2412258832D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.987433718729790 0.1715640341D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.987433718762986 0.4011474926D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.987433718752072 0.1093677832D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.987433718756165 0.2229420882D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.987433718764805 0.1111969426D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.987433718771626 0.1298605626D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.987433718779357 0.1540084224D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.987433718778902 0.3394403629D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999986 + E(SCF)= -1825.987433718767988 0.5215165100D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3754256608 -7112.3869189934 A1' A1 (1) + 2 2 -31.9485190451 -869.3634007983 A1' A1 (1) + 3 118 -27.4345396118 -746.5317757787 A2'' B2 (3) + 4 3 -27.4240951527 -746.2475675972 E' A1 (1) + 5 74 -27.4240951527 -746.2475675972 E' B1 (2) + 6 119 -20.6897418164 -562.9964970126 E B2 (3) + 7 4 -20.6897408062 -562.9964695236 E A1 (1) + 8 75 -20.6650779364 -562.3253587191 B1 (2) + 9 5 -20.6650779364 -562.3253587191 A1 (1) + 10 6 -20.6650774036 -562.3253442200 A1 (1) + 11 120 -11.4136461820 -310.5811022496 E B2 (3) + 12 7 -11.4136442243 -310.5810489780 E A1 (1) + 13 8 -11.3979341016 -310.1535548057 A1 (1) + 14 76 -11.3979341016 -310.1535548056 B1 (2) + 15 9 -11.3979340314 -310.1535528954 A1 (1) + 16 10 -4.1280824728 -112.3308348743 A1' A1 (1) + 17 121 -2.7174081499 -73.9444350210 A2'' B2 (3) + 18 11 -2.7045142525 -73.5935742362 E' A1 (1) + 19 77 -2.7045142525 -73.5935742362 E' B1 (2) + 20 12 -1.5282404504 -41.5855368242 A1' A1 (1) + 21 122 -1.5281416446 -41.5828481799 A2'' B2 (3) + 22 13 -1.5046311933 -40.9430962753 A1' A1 (1) + 23 78 -1.5044590646 -40.9384124160 E' B1 (2) + 24 14 -1.5044590646 -40.9384124160 E' A1 (1) + 25 15 -0.8644731286 -23.5235097407 A1' A1 (1) + 26 123 -0.8280095462 -22.5312852201 A2'' B2 (3) + 27 79 -0.8078043990 -21.9814752139 E' B1 (2) + 28 16 -0.8078043990 -21.9814752139 E' A1 (1) + 29 17 -0.8075728588 -21.9751746838 A1' A1 (1) + 30 18 -0.7283125070 -19.8183908641 A1' A1 (1) + 31 124 -0.6680659938 -18.1789998944 E'' B2 (3) + 32 162 -0.6680659938 -18.1789998944 E'' A2 (4) + 33 125 -0.6663713726 -18.1328869073 A2'' B2 (3) + 34 80 -0.6648150276 -18.0905366049 E' B1 (2) + 35 19 -0.6648150276 -18.0905366049 E' A1 (1) + 36 81 -0.6427477505 -17.4900554676 E' B1 (2) + 37 20 -0.6427477505 -17.4900554676 E' A1 (1) + 38 82 -0.6319093465 -17.1951275019 A2' B1 (2) + 39 126 -0.6254734632 -17.0199982139 E'' B2 (3) + 40 163 -0.6254734632 -17.0199982139 E'' A2 (4) + 41 21 -0.6218157837 -16.9204676943 E' A1 (1) + 42 83 -0.6218157837 -16.9204676943 E' B1 (2) + 43 22 -0.6041168636 -16.4388555945 A1' A1 (1) + 44 127 -0.6006635555 -16.3448863018 A2'' B2 (3) + 45 164 -0.4812462731 -13.0953768471 E'' A2 (4) + 46 128 -0.4812462731 -13.0953768471 E'' B2 (3) + 47 84 -0.3437472138 -9.3538372261 E' B1 (2) + 48 23 -0.3437472138 -9.3538372261 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819538766 2.2300783562 A1' A1 (1) + 50 165 0.0916110979 2.4928647093 E'' A2 (4) + 51 129 0.0916110979 2.4928647093 E'' B2 (3) + 52 130 0.1045280418 2.8443526211 A2'' B2 (3) + 53 25 0.1099882872 2.9929334533 E' A1 (1) + 54 85 0.1099882872 2.9929334533 E' B1 (2) + 55 26 0.1336040672 3.6355514965 E' A1 (1) + 56 86 0.1336040672 3.6355514965 E' B1 (2) + 57 87 0.1380282862 3.7559406153 A2' B1 (2) + 58 131 0.1481963218 4.0326269297 A2'' B2 (3) + 59 88 0.1518028303 4.1307650177 E' B1 (2) + 60 27 0.1518028303 4.1307650177 E' A1 (1) + 61 166 0.2122567492 5.7757997814 E'' A2 (4) + 62 132 0.2122567492 5.7757997814 E'' B2 (3) + 63 28 0.2709113146 7.3718716489 A1' A1 (1) + 64 29 0.3474072748 9.4534325510 A1' A1 (1) + 65 30 0.3740572979 10.1786165474 E' A1 (1) + 66 89 0.3740572980 10.1786165485 E' B1 (2) + 67 133 0.4340277910 11.8104966273 E'' B2 (3) + 68 167 0.4340277910 11.8104966273 E'' A2 (4) + 69 134 0.4767679217 12.9735147105 A2'' B2 (3) + 70 31 0.4859449802 13.2232351689 A1' A1 (1) + 71 32 0.5359469162 14.5838570198 A1' A1 (1) + 72 33 0.5404035464 14.7051280928 E' A1 (1) + 73 90 0.5404035465 14.7051280935 E' B1 (2) + 74 135 0.6521799161 17.7467177425 A2'' B2 (3) + 75 34 0.6762003520 18.4003470331 E' A1 (1) + 76 91 0.6762003521 18.4003470350 E' B1 (2) + 77 35 0.6964216683 18.9505970250 A1' A1 (1) + 78 136 0.7004824738 19.0610971597 E'' B2 (3) + 79 168 0.7004824738 19.0610971598 E'' A2 (4) + 80 92 0.7357426243 20.0205746322 E' B1 (2) + 81 36 0.7357426243 20.0205746322 E' A1 (1) + 82 93 0.7707795329 20.9739773872 A2' B1 (2) + 83 137 0.7782171279 21.1763646363 A2'' B2 (3) + 84 37 0.8389149285 22.8280357588 A1' A1 (1) + 85 38 0.8613990391 23.4398595124 E' A1 (1) + 86 94 0.8613990391 23.4398595127 E' B1 (2) + 87 138 0.8715542343 23.7161964230 E'' B2 (3) + 88 169 0.8715542343 23.7161964231 E'' A2 (4) + 89 139 0.9007836542 24.5115693736 A2'' B2 (3) + 90 39 0.9263073644 25.2061048385 E' A1 (1) + 91 95 0.9263073644 25.2061048392 E' B1 (2) + 92 40 0.9411247926 25.6093075576 A1' A1 (1) + 93 41 0.9910063285 26.9666531571 A1' A1 (1) + 94 42 1.0143196795 27.6010416887 E' A1 (1) + 95 96 1.0143196795 27.6010416888 E' B1 (2) + 96 140 1.0173872050 27.6845133024 A2'' B2 (3) + 97 43 1.0643925789 28.9635945522 A1' A1 (1) + 98 44 1.2180129453 33.1438172404 E' A1 (1) + 99 97 1.2180129453 33.1438172405 E' B1 (2) + 100 141 1.2277106601 33.4077054769 E'' B2 (3) + 101 170 1.2277106601 33.4077054769 E'' A2 (4) + 102 142 1.2470599328 33.9342259548 A2'' B2 (3) + 103 143 1.2511537539 34.0456244891 E'' B2 (3) + 104 171 1.2511537539 34.0456244892 E'' A2 (4) + 105 45 1.2636615850 34.3859798781 E' A1 (1) + 106 98 1.2636615850 34.3859798781 E' B1 (2) + 107 99 1.2882431815 35.0548791248 A2' B1 (2) + 108 172 1.3154797554 35.7960239800 A1'' A2 (4) + 109 46 1.3247427838 36.0480837972 E' A1 (1) + 110 100 1.3247427838 36.0480837972 E' B1 (2) + 111 47 1.3348584272 36.3233444471 A1' A1 (1) + 112 144 1.3469836888 36.6532895906 E'' B2 (3) + 113 173 1.3469836888 36.6532895907 E'' A2 (4) + 114 145 1.3874752929 37.7551221542 E'' B2 (3) + 115 174 1.3874752929 37.7551221543 E'' A2 (4) + 116 48 1.4045417221 38.2195233009 E' A1 (1) + 117 101 1.4045417221 38.2195233012 E' B1 (2) + 118 102 1.4461926194 39.3529018364 A2' B1 (2) + 119 146 1.4518278633 39.5062446182 A2'' B2 (3) + 120 49 1.4861037228 40.4389381746 E' A1 (1) + 121 103 1.4861037229 40.4389381747 E' B1 (2) + 122 147 1.5016727128 40.8625919283 E'' B2 (3) + 123 175 1.5016727128 40.8625919284 E'' A2 (4) + 124 50 1.5801494085 42.9980513850 A1' A1 (1) + 125 51 1.5899377518 43.2644057467 E' A1 (1) + 126 104 1.5899377520 43.2644057526 E' B1 (2) + 127 148 1.6130292585 43.8927575896 A2'' B2 (3) + 128 149 1.7014232509 46.2980804063 E'' B2 (3) + 129 176 1.7014232509 46.2980804063 E'' A2 (4) + 130 52 1.7226302908 46.8751532988 E' A1 (1) + 131 105 1.7226302909 46.8751533018 E' B1 (2) + 132 53 1.7576228993 47.8273505865 A1' A1 (1) + 133 150 1.8187794833 49.4915058407 A2'' B2 (3) + 134 54 1.8394757783 50.0546806584 E' A1 (1) + 135 106 1.8394757783 50.0546806596 E' B1 (2) + 136 55 1.9603262160 53.3431882535 A1' A1 (1) + 137 56 2.1135681794 57.5131140714 A1' A1 (1) + 138 151 2.1311406137 57.9912843200 A2'' B2 (3) + 139 57 2.1480697315 58.4519490349 E' A1 (1) + 140 107 2.1480697316 58.4519490352 E' B1 (2) + 141 58 2.1760926872 59.2144924246 A1' A1 (1) + 142 177 2.2992658466 62.5662044899 E'' A2 (4) + 143 152 2.2992658466 62.5662044899 E'' B2 (3) + 144 59 2.4844372145 67.6049735765 A1' A1 (1) + 145 60 2.5091112509 68.2763882423 E' A1 (1) + 146 108 2.5091112511 68.2763882461 E' B1 (2) + 147 153 2.8410889747 77.3099613653 A2'' B2 (3) + 148 61 2.8916668907 78.6862564272 A1' A1 (1) + 149 154 2.9194782636 79.4430423590 E'' B2 (3) + 150 178 2.9194782636 79.4430423590 E'' A2 (4) + 151 109 2.9215469279 79.4993335749 E' B1 (2) + 152 62 2.9215469279 79.4993335749 E' A1 (1) + 153 179 2.9348128322 79.8603171839 A1'' A2 (4) + 154 110 2.9388565841 79.9703532689 E' B1 (2) + 155 63 2.9388565841 79.9703532689 E' A1 (1) + 156 155 2.9401388079 80.0052443509 E'' B2 (3) + 157 180 2.9401388079 80.0052443509 E'' A2 (4) + 158 64 2.9554287779 80.4213055868 A1' A1 (1) + 159 65 3.0729612485 83.6195267067 E' A1 (1) + 160 111 3.0729612485 83.6195267067 E' B1 (2) + 161 112 3.2291497312 87.8696313912 A2' B1 (2) + 162 181 3.2976023992 89.7323231865 E'' A2 (4) + 163 156 3.2976023992 89.7323231865 E'' B2 (3) + 164 66 3.4704878743 94.4367761317 E' A1 (1) + 165 113 3.4704878743 94.4367761318 E' B1 (2) + 166 157 3.4862849400 94.8666361452 A2'' B2 (3) + 167 182 3.4901065150 94.9706264871 E'' A2 (4) + 168 158 3.4901065150 94.9706264871 E'' B2 (3) + 169 67 3.5683735426 97.1003805815 E' A1 (1) + 170 114 3.5683735426 97.1003805815 E' B1 (2) + 171 68 3.5770993181 97.3378210043 A1' A1 (1) + 172 183 3.7789494592 102.8304425828 E'' A2 (4) + 173 159 3.7789494592 102.8304425828 E'' B2 (3) + 174 69 3.8376718832 104.4283609784 A1' A1 (1) + 175 160 3.8435731620 104.5889429369 A2'' B2 (3) + 176 70 3.8690801749 105.2830240442 E' A1 (1) + 177 115 3.8690801749 105.2830240443 E' B1 (2) + 178 116 3.9562077086 107.6538847695 A2' B1 (2) + 179 71 3.9942244335 108.6883724447 A1' A1 (1) + 180 72 4.2024366120 114.3541138639 E' A1 (1) + 181 117 4.2024366120 114.3541138641 E' B1 (2) + 182 161 4.4682718294 121.5878578855 A2'' B2 (3) + 183 73 4.5202789307 123.0030430594 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 37.49/ 2.97 seconds. +--executable xvscf finished with status 0 in 2.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283412 AO integrals were read. + 2613288 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959976 AO integrals were read. + 4784048 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298124 AO integrals were read. + 9138846 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576923 AO integrals were read. + 6546430 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5282405 1 83 0.1518028 2 + 2 -1.5046312 1 84 0.3740573 2 + 3 -1.5044591 1 85 0.5404035 2 + 4 -0.8644731 1 86 0.6762004 2 + 5 -0.8078044 1 87 0.7357426 2 + 6 -0.8075729 1 88 0.7707795 2 + 7 -0.7283125 1 89 0.8613990 2 + 8 -0.6648150 1 90 0.9263074 2 + 9 -0.6427478 1 91 1.0143197 2 + 10 -0.6218158 1 92 1.2180129 2 + 11 -0.6041169 1 93 1.2636616 2 + 12 -0.3437472 1 94 1.2882432 2 + 13 -1.5044591 2 95 1.3247428 2 + 14 -0.8078044 2 96 1.4045417 2 + 15 -0.6648150 2 97 1.4461926 2 + 16 -0.6427478 2 98 1.4861037 2 + 17 -0.6319093 2 99 1.5899378 2 + 18 -0.6218158 2 100 1.7226303 2 + 19 -0.3437472 2 101 1.8394758 2 + 20 -1.5281416 3 102 2.1480697 2 + 21 -0.8280095 3 103 2.5091113 2 + 22 -0.6680660 3 104 2.9215469 2 + 23 -0.6663714 3 105 2.9388566 2 + 24 -0.6254735 3 106 3.0729612 2 + 25 -0.6006636 3 107 3.2291497 2 + 26 -0.4812463 3 108 3.4704879 2 + 27 -0.6680660 4 109 3.5683735 2 + 28 -0.6254735 4 110 3.8690802 2 + 29 -0.4812463 4 111 3.9562077 2 + 30 0.0819539 1 112 4.2024366 2 + 31 0.1099883 1 113 0.0916111 3 + 32 0.1336041 1 114 0.1045280 3 + 33 0.1518028 1 115 0.1481963 3 + 34 0.2709113 1 116 0.2122567 3 + 35 0.3474073 1 117 0.4340278 3 + 36 0.3740573 1 118 0.4767679 3 + 37 0.4859450 1 119 0.6521799 3 + 38 0.5359469 1 120 0.7004825 3 + 39 0.5404035 1 121 0.7782171 3 + 40 0.6762004 1 122 0.8715542 3 + 41 0.6964217 1 123 0.9007837 3 + 42 0.7357426 1 124 1.0173872 3 + 43 0.8389149 1 125 1.2277107 3 + 44 0.8613990 1 126 1.2470599 3 + 45 0.9263074 1 127 1.2511538 3 + 46 0.9411248 1 128 1.3469837 3 + 47 0.9910063 1 129 1.3874753 3 + 48 1.0143197 1 130 1.4518279 3 + 49 1.0643926 1 131 1.5016727 3 + 50 1.2180129 1 132 1.6130293 3 + 51 1.2636616 1 133 1.7014233 3 + 52 1.3247428 1 134 1.8187795 3 + 53 1.3348584 1 135 2.1311406 3 + 54 1.4045417 1 136 2.2992658 3 + 55 1.4861037 1 137 2.8410890 3 + 56 1.5801494 1 138 2.9194783 3 + 57 1.5899378 1 139 2.9401388 3 + 58 1.7226303 1 140 3.2976024 3 + 59 1.7576229 1 141 3.4862849 3 + 60 1.8394758 1 142 3.4901065 3 + 61 1.9603262 1 143 3.7789495 3 + 62 2.1135682 1 144 3.8435732 3 + 63 2.1480697 1 145 4.4682718 3 + 64 2.1760927 1 146 0.0916111 4 + 65 2.4844372 1 147 0.2122567 4 + 66 2.5091113 1 148 0.4340278 4 + 67 2.8916669 1 149 0.7004825 4 + 68 2.9215469 1 150 0.8715542 4 + 69 2.9388566 1 151 1.2277107 4 + 70 2.9554288 1 152 1.2511538 4 + 71 3.0729612 1 153 1.3154798 4 + 72 3.4704879 1 154 1.3469837 4 + 73 3.5683735 1 155 1.3874753 4 + 74 3.5770993 1 156 1.5016727 4 + 75 3.8376719 1 157 1.7014233 4 + 76 3.8690802 1 158 2.2992658 4 + 77 3.9942244 1 159 2.9194783 4 + 78 4.2024366 1 160 2.9348128 4 + 79 4.5202789 1 161 2.9401388 4 + 80 0.1099883 2 162 3.2976024 4 + 81 0.1336041 2 163 3.4901065 4 + 82 0.1380283 2 164 3.7789495 4 +------------------------------------------------------------------------ + -1.5282404504375944 -1.5046311932548249 -1.5044590645845923 -0.86447312857777092 -0.80780439901968537 -0.80757285878349916 -0.72831250704239348 -0.66481502755647159 -0.64274775047115096 -0.62181578369509627 -0.60411686362438022 -0.34374721375107703 -1.5044590645846536 -0.80780439901975654 -0.66481502755653121 -0.64274775047116284 -0.63190934651010389 -0.62181578369503809 -0.34374721375127737 -1.5281416445684219 -0.82800954618405564 -0.66806599382117293 -0.66637137262704416 -0.62547346321057706 -0.60066355545111372 -0.48124627309837265 -0.66806599382112486 -0.62547346321055941 -0.48124627309846940 8.1953876558898367E-002 0.10998828722734499 0.13360406720353132 0.15180283034462774 0.27091131459588791 0.34740727481670114 0.37405729792660763 0.48594498024987653 0.53594691623937718 0.54040354643773958 0.67620035198760242 0.69642166833037489 0.73574262425110037 0.83891492847927962 0.86139903906469972 0.92630736438251982 0.94112479256020543 0.99100632851588133 1.0143196794863971 1.0643925788859361 1.2180129452864199 1.2636615850295048 1.3247427838309351 1.3348584271959214 1.4045417220822392 1.4861037228493310 1.5801494085385928 1.5899377518115074 1.7226302907776878 1.7576228993362035 1.8394757783014315 1.9603262160327066 2.1135681793908776 2.1480697315393580 2.1760926871727806 2.4844372144817606 2.5091112509301574 2.8916668906731990 2.9215469278532851 2.9388565841483385 2.9554287778998733 3.0729612485143418 3.4704878742663063 3.5683735425771488 3.5770993180869781 3.8376718832447403 3.8690801748872974 3.9942244334654737 4.2024366120195484 4.5202789307441140 0.10998828722980669 0.13360406720483661 0.13802828618013710 0.15180283034403283 0.37405729796557641 0.54040354646276756 0.67620035205608509 0.73574262425063308 0.77077953292018775 0.86139903907524873 0.92630736441117378 1.0143196794925085 1.2180129452913482 1.2636615850309891 1.2882431815223048 1.3247427838313175 1.4045417220928875 1.4461926193878059 1.4861037228512970 1.5899377520310123 1.7226302908891018 1.8394757783472053 2.1480697315508408 2.5091112510688456 2.9215469278531812 2.9388565841481817 3.0729612485156910 3.2291497311802280 3.4704878742690113 3.5683735425787808 3.8690801748910215 3.9562077086286389 4.2024366120270154 9.1611097925236598E-002 0.10452804178809560 0.14819632175292130 0.21225674918726187 0.43402779100468719 0.47676792170930216 0.65217991608828441 0.70048247380639228 0.77821712791957509 0.87155423428526013 0.90078365415401840 1.0173872050328308 1.2277106601244094 1.2470599328204446 1.2511537538786079 1.3469836888422997 1.3874752929411696 1.4518278632670074 1.5016727127636957 1.6130292585407229 1.7014232509128613 1.8187794833225788 2.1311406137484301 2.2992658465820854 2.8410889747449182 2.9194782636063490 2.9401388078953099 3.2976023992411001 3.4862849400443312 3.4901065150220076 3.7789494591739516 3.8435731619930054 4.4682718294094892 9.1611097925135762E-002 0.21225674918705362 0.43402779100602651 0.70048247380759565 0.87155423428730228 1.2277106601247842 1.2511537538791671 1.3154797554307467 1.3469836888438416 1.3874752929414813 1.5016727127649283 1.7014232509136278 2.2992658465813602 2.9194782636065586 2.9348128321865743 2.9401388078955297 3.2976023992409531 3.4901065150217838 3.7789494591736581 + @CHECKOUT-I, Total execution time (CPU/WALL): 61.54/ 9.68 seconds. +--executable xvtran finished with status 0 in 9.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613742 + PPPH 9060404 + PPHH 1936974 + PHPH 1013519 + PHHH 433329 + HHHH 24644 + + TOTAL 23082612 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.987433718768 a.u. + E2(AA) = -0.336997446910 a.u. + E2(AB) = -1.486064322444 a.u. + E2(TOT) = -2.160059216264 a.u. + Total MP2 energy = -1828.147492935032 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 83 83]-0.07469 [ 12 12 33 33]-0.07469 [ 26 26 113 113]-0.07072 +[ 29 29 146 146]-0.07072 [ 29 26 146 113]-0.06072 [ 26 29 113 146]-0.06072 +[ 26 19 113 83]-0.05872 [ 19 26 83 113]-0.05872 [ 29 12 146 33]-0.05872 +[ 12 29 33 146]-0.05872 [ 29 19 146 83]-0.05422 [ 19 29 83 146]-0.05422 +[ 26 12 113 33]-0.05422 [ 12 26 33 113]-0.05422 [ 19 12 83 33]-0.05183 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7591712401. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 6.09/ 2.24 seconds. +--executable xintprc finished with status 0 in 2.28 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.160059216264 a.u. + The total correlation energy is -1.700523556850 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13336798E+00. + Largest element of DIIS residual : -0.13336798E+00. + The total correlation energy is -2.130441730999 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13772414E+00. + Largest element of DIIS residual : -0.42721766E-01. + The total correlation energy is -1.940767290670 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52732593E-01. + Largest element of DIIS residual : -0.21588693E-01. + The total correlation energy is -1.945783084276 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18212184E-01. + Largest element of DIIS residual : -0.10781798E-01. + The total correlation energy is -1.971848550488 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55248147E-02. + Largest element of DIIS residual : -0.52496879E-02. + The total correlation energy is -1.972595855013 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43943742E-02. + Largest element of DIIS residual : -0.29369626E-02. + The total correlation energy is -1.972111625937 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18205194E-02. + Largest element of DIIS residual : -0.95062317E-03. + The total correlation energy is -1.973397974041 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.67069804E-03. + Largest element of DIIS residual : 0.25018097E-03. + The total correlation energy is -1.973033918846 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18364757E-03. + Largest element of DIIS residual : 0.17014462E-03. + The total correlation energy is -1.972952558585 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13439577E-03. + Largest element of DIIS residual : -0.77284296E-04. + The total correlation energy is -1.973026045033 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64450095E-04. + Largest element of DIIS residual : 0.46913357E-04. + The total correlation energy is -1.972994724104 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31098966E-04. + Largest element of DIIS residual : 0.20715132E-04. + The total correlation energy is -1.973013447700 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16863232E-04. + Largest element of DIIS residual : -0.12419828E-04. + The total correlation energy is -1.973016856981 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94585527E-05. + Largest element of DIIS residual : 0.57997535E-05. + The total correlation energy is -1.973014199417 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.61040436E-05. + Largest element of DIIS residual : 0.24155619E-05. + The total correlation energy is -1.973015789271 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18244621E-05. + Largest element of DIIS residual : -0.19038700E-05. + The total correlation energy is -1.973016853595 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15773813E-05. + Largest element of DIIS residual : -0.12003567E-05. + The total correlation energy is -1.973016335380 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.88532300E-06. + Largest element of DIIS residual : -0.90132160E-06. + The total correlation energy is -1.973016951535 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.52576211E-06. + Largest element of DIIS residual : -0.42176499E-06. + The total correlation energy is -1.973016884740 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33840193E-06. + Largest element of DIIS residual : -0.29032401E-06. + The total correlation energy is -1.973016964301 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17055013E-06. + Largest element of DIIS residual : -0.12249481E-06. + The total correlation energy is -1.973017026720 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75051567E-07. + Largest element of DIIS residual : -0.69246467E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.973017034488 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13394 [ 29 146 ]-0.13069 [ 26 113 ]-0.13069 +[ 11 35 ] 0.07826 [ 27 146 ]-0.07028 [ 22 113 ]-0.07028 +[ 17 82 ] 0.05106 [ 11 38 ] 0.04744 [ 16 83 ]-0.03821 +[ 9 33 ]-0.03821 [ 8 32 ]-0.03797 [ 15 81 ]-0.03797 +[ 28 147 ] 0.03689 [ 24 116 ] 0.03689 [ 23 115 ]-0.03207 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3173751054. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06094 [ 29 29 146 146]-0.06094 [ 19 19 83 83]-0.05357 +[ 12 12 33 33]-0.05357 [ 29 26 146 113]-0.04167 [ 26 29 113 146]-0.04167 +[ 29 11 146 34] 0.04009 [ 11 29 34 146] 0.04009 [ 26 11 113 34] 0.04009 +[ 11 26 34 113] 0.04009 [ 26 19 113 83]-0.03526 [ 19 26 83 113]-0.03526 +[ 29 12 146 33]-0.03526 [ 12 29 33 146]-0.03526 [ 19 19 83 80]-0.03325 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7375454202. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.160059216264 -1828.147492935032 DIIS + 1 -1.700523556850 -1827.687957275618 DIIS + 2 -2.130441730999 -1828.117875449767 DIIS + 3 -1.940767290670 -1827.928201009438 DIIS + 4 -1.945783084276 -1827.933216803044 DIIS + 5 -1.971848550488 -1827.959282269256 DIIS + 6 -1.972595855013 -1827.960029573781 DIIS + 7 -1.972111625937 -1827.959545344705 DIIS + 8 -1.973397974041 -1827.960831692809 DIIS + 9 -1.973033918846 -1827.960467637614 DIIS + 10 -1.972952558585 -1827.960386277352 DIIS + 11 -1.973026045033 -1827.960459763801 DIIS + 12 -1.972994724104 -1827.960428442871 DIIS + 13 -1.973013447700 -1827.960447166468 DIIS + 14 -1.973016856981 -1827.960450575749 DIIS + 15 -1.973014199417 -1827.960447918186 DIIS + 16 -1.973015789271 -1827.960449508039 DIIS + 17 -1.973016853595 -1827.960450572363 DIIS + 18 -1.973016335380 -1827.960450054147 DIIS + 19 -1.973016951535 -1827.960450670303 DIIS + 20 -1.973016884740 -1827.960450603508 DIIS + 21 -1.973016964301 -1827.960450683069 DIIS + 22 -1.973017034488 -1827.960450753256 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960450753256 + E(CCSD + T(CCSD)) = -1828.117282819692 + E(CCSD(T)) = -1828.078579858290 + @CHECKOUT-I, Total execution time (CPU/WALL): 33975.03/ 1074.27 seconds. +--executable xvcc finished with status 0 in 1074.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77855516E-01. + Largest element of DIIS residual : 0.77855516E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.72593413E-01. + Largest element of DIIS residual : 0.10230098E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11135035E-01. + Largest element of DIIS residual : 0.27597596E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23665986E-02. + Largest element of DIIS residual : -0.17847303E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14588109E-02. + Largest element of DIIS residual : 0.78976448E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.77441137E-03. + Largest element of DIIS residual : 0.56868591E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.39011549E-03. + Largest element of DIIS residual : 0.30929344E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20760241E-03. + Largest element of DIIS residual : 0.12662323E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11840683E-03. + Largest element of DIIS residual : 0.87262211E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34485572E-04. + Largest element of DIIS residual : 0.21786126E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27227789E-04. + Largest element of DIIS residual : 0.10628590E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10669804E-04. + Largest element of DIIS residual : 0.46628581E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.45835532E-05. + Largest element of DIIS residual : 0.25351377E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24179729E-05. + Largest element of DIIS residual : -0.17759178E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14084626E-05. + Largest element of DIIS residual : 0.11290596E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.85456084E-06. + Largest element of DIIS residual : 0.56305943E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.37559601E-06. + Largest element of DIIS residual : 0.37160901E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32931539E-06. + Largest element of DIIS residual : 0.24018007E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11715570E-06. + Largest element of DIIS residual : -0.66244827E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1407.85/ 47.37 seconds. +--executable xlambda finished with status 0 in 47.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.987433718767988 0.0000000000D+00 + + + calling reload -8949162946922 -8949162947105 -8949162908499 -8949162875010 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999986 + E(SCF)= -1825.987433718767988 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3754256608 -7112.3869189934 A1' A1 (1) + 2 2 -31.9485190451 -869.3634007983 A1' A1 (1) + 3 118 -27.4345396118 -746.5317757787 A2'' B2 (3) + 4 3 -27.4240951527 -746.2475675972 E' A1 (1) + 5 74 -27.4240951527 -746.2475675972 E' B1 (2) + 6 119 -20.6897418164 -562.9964970126 E B2 (3) + 7 4 -20.6897408062 -562.9964695236 E A1 (1) + 8 75 -20.6650779364 -562.3253587191 B1 (2) + 9 5 -20.6650779364 -562.3253587191 A1 (1) + 10 6 -20.6650774036 -562.3253442200 A1 (1) + 11 120 -11.4136461820 -310.5811022496 E B2 (3) + 12 7 -11.4136442243 -310.5810489780 E A1 (1) + 13 8 -11.3979341016 -310.1535548057 A1 (1) + 14 76 -11.3979341016 -310.1535548056 B1 (2) + 15 9 -11.3979340314 -310.1535528954 A1 (1) + 16 10 -4.1280824728 -112.3308348743 A1' A1 (1) + 17 121 -2.7174081499 -73.9444350210 A2'' B2 (3) + 18 11 -2.7045142525 -73.5935742362 E' A1 (1) + 19 77 -2.7045142525 -73.5935742362 E' B1 (2) + 20 12 -1.5282404504 -41.5855368242 A1' A1 (1) + 21 122 -1.5281416446 -41.5828481799 A2'' B2 (3) + 22 13 -1.5046311933 -40.9430962753 A1' A1 (1) + 23 78 -1.5044590646 -40.9384124160 E' B1 (2) + 24 14 -1.5044590646 -40.9384124160 E' A1 (1) + 25 15 -0.8644731286 -23.5235097407 A1' A1 (1) + 26 123 -0.8280095462 -22.5312852201 A2'' B2 (3) + 27 79 -0.8078043990 -21.9814752139 E' B1 (2) + 28 16 -0.8078043990 -21.9814752139 E' A1 (1) + 29 17 -0.8075728588 -21.9751746838 A1' A1 (1) + 30 18 -0.7283125070 -19.8183908641 A1' A1 (1) + 31 124 -0.6680659938 -18.1789998944 E'' B2 (3) + 32 162 -0.6680659938 -18.1789998944 E'' A2 (4) + 33 125 -0.6663713726 -18.1328869073 A2'' B2 (3) + 34 80 -0.6648150276 -18.0905366049 E' B1 (2) + 35 19 -0.6648150276 -18.0905366049 E' A1 (1) + 36 81 -0.6427477505 -17.4900554676 E' B1 (2) + 37 20 -0.6427477505 -17.4900554676 E' A1 (1) + 38 82 -0.6319093465 -17.1951275019 A2' B1 (2) + 39 126 -0.6254734632 -17.0199982139 E'' B2 (3) + 40 163 -0.6254734632 -17.0199982139 E'' A2 (4) + 41 21 -0.6218157837 -16.9204676943 E' A1 (1) + 42 83 -0.6218157837 -16.9204676943 E' B1 (2) + 43 22 -0.6041168636 -16.4388555945 A1' A1 (1) + 44 127 -0.6006635555 -16.3448863018 A2'' B2 (3) + 45 164 -0.4812462731 -13.0953768471 E'' A2 (4) + 46 128 -0.4812462731 -13.0953768471 E'' B2 (3) + 47 84 -0.3437472138 -9.3538372261 E' B1 (2) + 48 23 -0.3437472138 -9.3538372261 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819538766 2.2300783562 A1' A1 (1) + 50 165 0.0916110979 2.4928647093 E'' A2 (4) + 51 129 0.0916110979 2.4928647093 E'' B2 (3) + 52 130 0.1045280418 2.8443526211 A2'' B2 (3) + 53 25 0.1099882872 2.9929334533 E' A1 (1) + 54 85 0.1099882872 2.9929334533 E' B1 (2) + 55 26 0.1336040672 3.6355514965 E' A1 (1) + 56 86 0.1336040672 3.6355514965 E' B1 (2) + 57 87 0.1380282862 3.7559406153 A2' B1 (2) + 58 131 0.1481963218 4.0326269297 A2'' B2 (3) + 59 88 0.1518028303 4.1307650177 E' B1 (2) + 60 27 0.1518028303 4.1307650177 E' A1 (1) + 61 166 0.2122567492 5.7757997814 E'' A2 (4) + 62 132 0.2122567492 5.7757997814 E'' B2 (3) + 63 28 0.2709113146 7.3718716489 A1' A1 (1) + 64 29 0.3474072748 9.4534325510 A1' A1 (1) + 65 30 0.3740572979 10.1786165474 E' A1 (1) + 66 89 0.3740572980 10.1786165485 E' B1 (2) + 67 133 0.4340277910 11.8104966273 E'' B2 (3) + 68 167 0.4340277910 11.8104966273 E'' A2 (4) + 69 134 0.4767679217 12.9735147105 A2'' B2 (3) + 70 31 0.4859449802 13.2232351689 A1' A1 (1) + 71 32 0.5359469162 14.5838570198 A1' A1 (1) + 72 33 0.5404035464 14.7051280928 E' A1 (1) + 73 90 0.5404035465 14.7051280935 E' B1 (2) + 74 135 0.6521799161 17.7467177425 A2'' B2 (3) + 75 34 0.6762003520 18.4003470331 E' A1 (1) + 76 91 0.6762003521 18.4003470350 E' B1 (2) + 77 35 0.6964216683 18.9505970250 A1' A1 (1) + 78 136 0.7004824738 19.0610971597 E'' B2 (3) + 79 168 0.7004824738 19.0610971598 E'' A2 (4) + 80 92 0.7357426243 20.0205746322 E' B1 (2) + 81 36 0.7357426243 20.0205746322 E' A1 (1) + 82 93 0.7707795329 20.9739773872 A2' B1 (2) + 83 137 0.7782171279 21.1763646363 A2'' B2 (3) + 84 37 0.8389149285 22.8280357588 A1' A1 (1) + 85 38 0.8613990391 23.4398595124 E' A1 (1) + 86 94 0.8613990391 23.4398595127 E' B1 (2) + 87 138 0.8715542343 23.7161964230 E'' B2 (3) + 88 169 0.8715542343 23.7161964231 E'' A2 (4) + 89 139 0.9007836542 24.5115693736 A2'' B2 (3) + 90 39 0.9263073644 25.2061048385 E' A1 (1) + 91 95 0.9263073644 25.2061048392 E' B1 (2) + 92 40 0.9411247926 25.6093075576 A1' A1 (1) + 93 41 0.9910063285 26.9666531571 A1' A1 (1) + 94 42 1.0143196795 27.6010416887 E' A1 (1) + 95 96 1.0143196795 27.6010416888 E' B1 (2) + 96 140 1.0173872050 27.6845133024 A2'' B2 (3) + 97 43 1.0643925789 28.9635945522 A1' A1 (1) + 98 44 1.2180129453 33.1438172404 E' A1 (1) + 99 97 1.2180129453 33.1438172405 E' B1 (2) + 100 141 1.2277106601 33.4077054769 E'' B2 (3) + 101 170 1.2277106601 33.4077054769 E'' A2 (4) + 102 142 1.2470599328 33.9342259548 A2'' B2 (3) + 103 143 1.2511537539 34.0456244891 E'' B2 (3) + 104 171 1.2511537539 34.0456244892 E'' A2 (4) + 105 45 1.2636615850 34.3859798781 E' A1 (1) + 106 98 1.2636615850 34.3859798781 E' B1 (2) + 107 99 1.2882431815 35.0548791248 A2' B1 (2) + 108 172 1.3154797554 35.7960239800 A1'' A2 (4) + 109 46 1.3247427838 36.0480837972 E' A1 (1) + 110 100 1.3247427838 36.0480837972 E' B1 (2) + 111 47 1.3348584272 36.3233444471 A1' A1 (1) + 112 144 1.3469836888 36.6532895906 E'' B2 (3) + 113 173 1.3469836888 36.6532895907 E'' A2 (4) + 114 145 1.3874752929 37.7551221542 E'' B2 (3) + 115 174 1.3874752929 37.7551221543 E'' A2 (4) + 116 48 1.4045417221 38.2195233009 E' A1 (1) + 117 101 1.4045417221 38.2195233012 E' B1 (2) + 118 102 1.4461926194 39.3529018364 A2' B1 (2) + 119 146 1.4518278633 39.5062446182 A2'' B2 (3) + 120 49 1.4861037228 40.4389381746 E' A1 (1) + 121 103 1.4861037229 40.4389381747 E' B1 (2) + 122 147 1.5016727128 40.8625919283 E'' B2 (3) + 123 175 1.5016727128 40.8625919284 E'' A2 (4) + 124 50 1.5801494085 42.9980513850 A1' A1 (1) + 125 51 1.5899377518 43.2644057467 E' A1 (1) + 126 104 1.5899377520 43.2644057526 E' B1 (2) + 127 148 1.6130292585 43.8927575896 A2'' B2 (3) + 128 149 1.7014232509 46.2980804063 E'' B2 (3) + 129 176 1.7014232509 46.2980804063 E'' A2 (4) + 130 52 1.7226302908 46.8751532988 E' A1 (1) + 131 105 1.7226302909 46.8751533018 E' B1 (2) + 132 53 1.7576228993 47.8273505865 A1' A1 (1) + 133 150 1.8187794833 49.4915058407 A2'' B2 (3) + 134 54 1.8394757783 50.0546806584 E' A1 (1) + 135 106 1.8394757783 50.0546806596 E' B1 (2) + 136 55 1.9603262160 53.3431882535 A1' A1 (1) + 137 56 2.1135681794 57.5131140714 A1' A1 (1) + 138 151 2.1311406137 57.9912843200 A2'' B2 (3) + 139 57 2.1480697315 58.4519490349 E' A1 (1) + 140 107 2.1480697316 58.4519490352 E' B1 (2) + 141 58 2.1760926872 59.2144924246 A1' A1 (1) + 142 177 2.2992658466 62.5662044899 E'' A2 (4) + 143 152 2.2992658466 62.5662044899 E'' B2 (3) + 144 59 2.4844372145 67.6049735765 A1' A1 (1) + 145 60 2.5091112509 68.2763882423 E' A1 (1) + 146 108 2.5091112511 68.2763882461 E' B1 (2) + 147 153 2.8410889747 77.3099613653 A2'' B2 (3) + 148 61 2.8916668907 78.6862564272 A1' A1 (1) + 149 154 2.9194782636 79.4430423590 E'' B2 (3) + 150 178 2.9194782636 79.4430423590 E'' A2 (4) + 151 109 2.9215469279 79.4993335749 E' B1 (2) + 152 62 2.9215469279 79.4993335749 E' A1 (1) + 153 179 2.9348128322 79.8603171839 A1'' A2 (4) + 154 110 2.9388565841 79.9703532689 E' B1 (2) + 155 63 2.9388565841 79.9703532689 E' A1 (1) + 156 155 2.9401388079 80.0052443509 E'' B2 (3) + 157 180 2.9401388079 80.0052443509 E'' A2 (4) + 158 64 2.9554287779 80.4213055868 A1' A1 (1) + 159 65 3.0729612485 83.6195267067 E' A1 (1) + 160 111 3.0729612485 83.6195267067 E' B1 (2) + 161 112 3.2291497312 87.8696313912 A2' B1 (2) + 162 181 3.2976023992 89.7323231865 E'' A2 (4) + 163 156 3.2976023992 89.7323231865 E'' B2 (3) + 164 66 3.4704878743 94.4367761317 E' A1 (1) + 165 113 3.4704878743 94.4367761318 E' B1 (2) + 166 157 3.4862849400 94.8666361452 A2'' B2 (3) + 167 182 3.4901065150 94.9706264871 E'' A2 (4) + 168 158 3.4901065150 94.9706264871 E'' B2 (3) + 169 67 3.5683735426 97.1003805815 E' A1 (1) + 170 114 3.5683735426 97.1003805815 E' B1 (2) + 171 68 3.5770993181 97.3378210043 A1' A1 (1) + 172 183 3.7789494592 102.8304425828 E'' A2 (4) + 173 159 3.7789494592 102.8304425828 E'' B2 (3) + 174 69 3.8376718832 104.4283609784 A1' A1 (1) + 175 160 3.8435731620 104.5889429369 A2'' B2 (3) + 176 70 3.8690801749 105.2830240442 E' A1 (1) + 177 115 3.8690801749 105.2830240443 E' B1 (2) + 178 116 3.9562077086 107.6538847695 A2' B1 (2) + 179 71 3.9942244335 108.6883724447 A1' A1 (1) + 180 72 4.2024366120 114.3541138639 E' A1 (1) + 181 117 4.2024366120 114.3541138641 E' B1 (2) + 182 161 4.4682718294 121.5878578855 A2'' B2 (3) + 183 73 4.5202789307 123.0030430594 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.79/ 0.58 seconds. +--executable xvscf finished with status 0 in 0.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283412 AO integrals were read. + 4652231 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6959976 AO integrals were read. + 7500886 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298124 AO integrals were read. + 14401203 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8576923 AO integrals were read. + 9320180 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3754257 1 93 3.5770993 1 + 2 -31.9485190 1 94 3.8376719 1 + 3 -27.4240952 1 95 3.8690802 1 + 4 -20.6897408 1 96 3.9942244 1 + 5 -20.6650779 1 97 4.2024366 1 + 6 -20.6650774 1 98 4.5202789 1 + 7 -11.4136442 1 99 0.1099883 2 + 8 -11.3979341 1 100 0.1336041 2 + 9 -11.3979340 1 101 0.1380283 2 + 10 -4.1280825 1 102 0.1518028 2 + 11 -2.7045143 1 103 0.3740573 2 + 12 -1.5282405 1 104 0.5404035 2 + 13 -1.5046312 1 105 0.6762004 2 + 14 -1.5044591 1 106 0.7357426 2 + 15 -0.8644731 1 107 0.7707795 2 + 16 -0.8078044 1 108 0.8613990 2 + 17 -0.8075729 1 109 0.9263074 2 + 18 -0.7283125 1 110 1.0143197 2 + 19 -0.6648150 1 111 1.2180129 2 + 20 -0.6427478 1 112 1.2636616 2 + 21 -0.6218158 1 113 1.2882432 2 + 22 -0.6041169 1 114 1.3247428 2 + 23 -0.3437472 1 115 1.4045417 2 + 24 -27.4240952 2 116 1.4461926 2 + 25 -20.6650779 2 117 1.4861037 2 + 26 -11.3979341 2 118 1.5899378 2 + 27 -2.7045143 2 119 1.7226303 2 + 28 -1.5044591 2 120 1.8394758 2 + 29 -0.8078044 2 121 2.1480697 2 + 30 -0.6648150 2 122 2.5091113 2 + 31 -0.6427478 2 123 2.9215469 2 + 32 -0.6319093 2 124 2.9388566 2 + 33 -0.6218158 2 125 3.0729612 2 + 34 -0.3437472 2 126 3.2291497 2 + 35 -27.4345396 3 127 3.4704879 2 + 36 -20.6897418 3 128 3.5683735 2 + 37 -11.4136462 3 129 3.8690802 2 + 38 -2.7174081 3 130 3.9562077 2 + 39 -1.5281416 3 131 4.2024366 2 + 40 -0.8280095 3 132 0.0916111 3 + 41 -0.6680660 3 133 0.1045280 3 + 42 -0.6663714 3 134 0.1481963 3 + 43 -0.6254735 3 135 0.2122567 3 + 44 -0.6006636 3 136 0.4340278 3 + 45 -0.4812463 3 137 0.4767679 3 + 46 -0.6680660 4 138 0.6521799 3 + 47 -0.6254735 4 139 0.7004825 3 + 48 -0.4812463 4 140 0.7782171 3 + 49 0.0819539 1 141 0.8715542 3 + 50 0.1099883 1 142 0.9007837 3 + 51 0.1336041 1 143 1.0173872 3 + 52 0.1518028 1 144 1.2277107 3 + 53 0.2709113 1 145 1.2470599 3 + 54 0.3474073 1 146 1.2511538 3 + 55 0.3740573 1 147 1.3469837 3 + 56 0.4859450 1 148 1.3874753 3 + 57 0.5359469 1 149 1.4518279 3 + 58 0.5404035 1 150 1.5016727 3 + 59 0.6762004 1 151 1.6130293 3 + 60 0.6964217 1 152 1.7014233 3 + 61 0.7357426 1 153 1.8187795 3 + 62 0.8389149 1 154 2.1311406 3 + 63 0.8613990 1 155 2.2992658 3 + 64 0.9263074 1 156 2.8410890 3 + 65 0.9411248 1 157 2.9194783 3 + 66 0.9910063 1 158 2.9401388 3 + 67 1.0143197 1 159 3.2976024 3 + 68 1.0643926 1 160 3.4862849 3 + 69 1.2180129 1 161 3.4901065 3 + 70 1.2636616 1 162 3.7789495 3 + 71 1.3247428 1 163 3.8435732 3 + 72 1.3348584 1 164 4.4682718 3 + 73 1.4045417 1 165 0.0916111 4 + 74 1.4861037 1 166 0.2122567 4 + 75 1.5801494 1 167 0.4340278 4 + 76 1.5899378 1 168 0.7004825 4 + 77 1.7226303 1 169 0.8715542 4 + 78 1.7576229 1 170 1.2277107 4 + 79 1.8394758 1 171 1.2511538 4 + 80 1.9603262 1 172 1.3154798 4 + 81 2.1135682 1 173 1.3469837 4 + 82 2.1480697 1 174 1.3874753 4 + 83 2.1760927 1 175 1.5016727 4 + 84 2.4844372 1 176 1.7014233 4 + 85 2.5091113 1 177 2.2992658 4 + 86 2.8916669 1 178 2.9194783 4 + 87 2.9215469 1 179 2.9348128 4 + 88 2.9388566 1 180 2.9401388 4 + 89 2.9554288 1 181 3.2976024 4 + 90 3.0729612 1 182 3.4901065 4 + 91 3.4704879 1 183 3.7789495 4 + 92 3.5683735 1 +------------------------------------------------------------------------ + -261.37542566076911 -31.948519045097321 -27.424095152662144 -20.689740806180950 -20.665077936429785 -20.665077403597834 -11.413644224276027 -11.397934101566554 -11.397934031365645 -4.1280824728032712 -2.7045142525243007 -1.5282404504375944 -1.5046311932548249 -1.5044590645845923 -0.86447312857777092 -0.80780439901968537 -0.80757285878349916 -0.72831250704239348 -0.66481502755647159 -0.64274775047115096 -0.62181578369509627 -0.60411686362438022 -0.34374721375107703 -27.424095152661632 -20.665077936430151 -11.397934101565980 -2.7045142525242891 -1.5044590645846536 -0.80780439901975654 -0.66481502755653121 -0.64274775047116284 -0.63190934651010389 -0.62181578369503809 -0.34374721375127737 -27.434539611782512 -20.689741816384249 -11.413646181972155 -2.7174081498935729 -1.5281416445684219 -0.82800954618405564 -0.66806599382117293 -0.66637137262704416 -0.62547346321057706 -0.60066355545111372 -0.48124627309837265 -0.66806599382112486 -0.62547346321055941 -0.48124627309846940 8.1953876558898367E-002 0.10998828722734499 0.13360406720353132 0.15180283034462774 0.27091131459588791 0.34740727481670114 0.37405729792660763 0.48594498024987653 0.53594691623937718 0.54040354643773958 0.67620035198760242 0.69642166833037489 0.73574262425110037 0.83891492847927962 0.86139903906469972 0.92630736438251982 0.94112479256020543 0.99100632851588133 1.0143196794863971 1.0643925788859361 1.2180129452864199 1.2636615850295048 1.3247427838309351 1.3348584271959214 1.4045417220822392 1.4861037228493310 1.5801494085385928 1.5899377518115074 1.7226302907776878 1.7576228993362035 1.8394757783014315 1.9603262160327066 2.1135681793908776 2.1480697315393580 2.1760926871727806 2.4844372144817606 2.5091112509301574 2.8916668906731990 2.9215469278532851 2.9388565841483385 2.9554287778998733 3.0729612485143418 3.4704878742663063 3.5683735425771488 3.5770993180869781 3.8376718832447403 3.8690801748872974 3.9942244334654737 4.2024366120195484 4.5202789307441140 0.10998828722980669 0.13360406720483661 0.13802828618013710 0.15180283034403283 0.37405729796557641 0.54040354646276756 0.67620035205608509 0.73574262425063308 0.77077953292018775 0.86139903907524873 0.92630736441117378 1.0143196794925085 1.2180129452913482 1.2636615850309891 1.2882431815223048 1.3247427838313175 1.4045417220928875 1.4461926193878059 1.4861037228512970 1.5899377520310123 1.7226302908891018 1.8394757783472053 2.1480697315508408 2.5091112510688456 2.9215469278531812 2.9388565841481817 3.0729612485156910 3.2291497311802280 3.4704878742690113 3.5683735425787808 3.8690801748910215 3.9562077086286389 4.2024366120270154 9.1611097925236598E-002 0.10452804178809560 0.14819632175292130 0.21225674918726187 0.43402779100468719 0.47676792170930216 0.65217991608828441 0.70048247380639228 0.77821712791957509 0.87155423428526013 0.90078365415401840 1.0173872050328308 1.2277106601244094 1.2470599328204446 1.2511537538786079 1.3469836888422997 1.3874752929411696 1.4518278632670074 1.5016727127636957 1.6130292585407229 1.7014232509128613 1.8187794833225788 2.1311406137484301 2.2992658465820854 2.8410889747449182 2.9194782636063490 2.9401388078953099 3.2976023992411001 3.4862849400443312 3.4901065150220076 3.7789494591739516 3.8435731619930054 4.4682718294094892 9.1611097925135762E-002 0.21225674918705362 0.43402779100602651 0.70048247380759565 0.87155423428730228 1.2277106601247842 1.2511537538791671 1.3154797554307467 1.3469836888438416 1.3874752929414813 1.5016727127649283 1.7014232509136278 2.2992658465813602 2.9194782636065586 2.9348128321865743 2.9401388078955297 3.2976023992409531 3.4901065150217838 3.7789494591736581 + @CHECKOUT-I, Total execution time (CPU/WALL): 83.40/ 11.87 seconds. +--executable xvtran finished with status 0 in 11.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613742 + PPPH 15035836 + PPHH 5334014 + PHPH 2753593 + PHHH 1955346 + HHHH 181969 + + TOTAL 35874500 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.80/ 2.94 seconds. +--executable xintprc finished with status 0 in 2.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.89/ 1.89 seconds. +--executable xfillfc finished with status 0 in 1.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00137 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98371 1.98352 1.98352 1.98352 1.98342 + 1.96562 1.96524 1.96524 1.96519 1.96474 1.95746 1.94193 1.94193 + 1.94150 1.94114 1.94114 1.94018 1.94018 1.93902 1.93443 1.93443 + 1.93428 1.93428 1.93115 1.91788 1.90165 1.90165 1.87959 1.87959 + 0.11988 0.11988 0.10690 0.10690 0.07854 0.07783 0.07460 0.07399 + 0.07399 0.06359 0.06359 0.02748 0.02606 0.02606 0.02569 0.02384 + 0.02252 0.02252 0.01978 0.01687 0.01687 0.01492 0.01215 0.01215 + 0.01174 0.01168 0.01145 0.01033 0.01033 0.00929 0.00876 0.00876 + 0.00829 0.00826 0.00819 0.00819 0.00801 0.00801 0.00792 0.00792 + 0.00760 0.00760 0.00719 0.00719 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00491 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00125 0.00125 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00006 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 341.78/ 16.02 seconds. +--executable xdens finished with status 0 in 16.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.73/ 4.21 seconds. +--executable xanti finished with status 0 in 4.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 65.48/ 3.12 seconds. +--executable xbcktrn finished with status 0 in 3.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000001 + C #2 y -2.9036295113 + C #2 z 0.0000000000 + C #3 x -2.4895081173 + C #3 z -1.4373181817 + C #4 z 1.4373181817 + O #5 y 3.4529403857 + O #5 z 0.0000000000 + O #6 x 2.9580661091 + O #6 z 1.7078402644 + O #7 z -1.7078402644 + + + FE#1 0.0000000000 0.0000000000 -0.0000000001 + C #2 1 0.0000000000 -1.4518147556 0.0000000000 + C #2 2 0.0000000000 1.4518147556 0.0000000000 + C #3 1 -1.2447540587 0.0000000000 -0.7186590908 + C #3 2 1.2447540587 0.0000000000 -0.7186590908 + C #4 0.0000000000 0.0000000000 1.4373181817 + O #5 1 0.0000000000 1.7264701928 0.0000000000 + O #5 2 0.0000000000 -1.7264701928 0.0000000000 + O #6 1 1.4790330546 0.0000000000 0.8539201322 + O #6 2 -1.4790330546 0.0000000000 0.8539201322 + O #7 0.0000000000 0.0000000000 -1.7078402644 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000029 + C #2 y -6.0520839315 + C #2 z -0.0000000004 + C #3 x -7.9959817733 + C #3 z -4.6164822317 + C #4 z 4.6164822292 + O #5 y -121.8217127993 + O #5 z 0.0000000000 + O #6 x -104.0406248187 + O #6 z -60.0678827457 + O #7 z 60.0678827457 + + + FE#1 0.0000000000 0.0000000000 0.0000000029 + C #2 1 0.0000000000 -3.0260419657 -0.0000000002 + C #2 2 0.0000000000 3.0260419657 -0.0000000002 + C #3 1 -3.9979908867 0.0000000000 -2.3082411159 + C #3 2 3.9979908867 0.0000000000 -2.3082411159 + C #4 0.0000000000 0.0000000000 4.6164822292 + O #5 1 0.0000000000 -60.9108563996 0.0000000000 + O #5 2 0.0000000000 60.9108563996 0.0000000000 + O #6 1 -52.0203124094 0.0000000000 -30.0339413729 + O #6 2 52.0203124094 0.0000000000 -30.0339413729 + O #7 0.0000000000 0.0000000000 60.0678827457 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000001 + C #2 y -1.5638224967 + C #2 z 0.0000000000 + C #3 x -1.2378454947 + C #3 z -0.7146704295 + C #4 z 0.7146704296 + O #5 y 1.5961690145 + O #5 z 0.0000000000 + O #6 x 1.3565984970 + O #6 z 0.7832325074 + O #7 z -0.7832325074 + + + FE#1 0.0000000000 0.0000000000 -0.0000000001 + C #2 1 0.0000000000 -0.7819112484 0.0000000000 + C #2 2 0.0000000000 0.7819112484 0.0000000000 + C #3 1 -0.6189227473 0.0000000000 -0.3573352148 + C #3 2 0.6189227473 0.0000000000 -0.3573352148 + C #4 0.0000000000 0.0000000000 0.7146704296 + O #5 1 0.0000000000 0.7980845072 0.0000000000 + O #5 2 0.0000000000 -0.7980845072 0.0000000000 + O #6 1 0.6782992485 0.0000000000 0.3916162537 + O #6 2 -0.6782992485 0.0000000000 0.3916162537 + O #7 0.0000000000 0.0000000000 -0.7832325074 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 1.61 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000028 + C #2 y -7.8781041518 + C #2 z 0.0000000004 + C #3 x -4.2119120462 + C #3 z -2.4317485513 + C #4 z 2.4317485537 + O #5 y 71.4765948835 + O #5 z -0.0000000000 + O #6 x 60.9038002491 + O #6 z 35.1628254685 + O #7 z -35.1628254684 + + + FE#1 0.0000000000 0.0000000000 -0.0000000028 + C #2 1 0.0000000000 -3.9390520759 0.0000000002 + C #2 2 0.0000000000 3.9390520759 0.0000000002 + C #3 1 -2.1059560231 0.0000000000 -1.2158742757 + C #3 2 2.1059560231 0.0000000000 -1.2158742757 + C #4 0.0000000000 0.0000000000 2.4317485537 + O #5 1 0.0000000000 35.7382974417 -0.0000000000 + O #5 2 0.0000000000 -35.7382974417 -0.0000000000 + O #6 1 30.4519001246 0.0000000000 17.5814127342 + O #6 2 -30.4519001246 0.0000000000 17.5814127342 + O #7 0.0000000000 0.0000000000 -35.1628254684 + + + Evaluation of 2e integral derivatives required 88.12 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000700275 + C #2 z -0.0000000000 + C #3 x -0.0000879367 + C #3 z -0.0000507703 + C #4 z 0.0000507703 + O #5 y -0.0001595169 + O #5 z 0.0000000000 + O #6 x -0.0002067718 + O #6 z -0.0001193797 + O #7 z 0.0001193797 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0000350137 -0.0000000000 + C #2 2 0.0000000000 -0.0000350137 -0.0000000000 + C #3 1 -0.0000439684 0.0000000000 -0.0000253851 + C #3 2 0.0000439684 0.0000000000 -0.0000253851 + C #4 0.0000000000 0.0000000000 0.0000507703 + O #5 1 0.0000000000 -0.0000797585 0.0000000000 + O #5 2 0.0000000000 0.0000797585 0.0000000000 + O #6 1 -0.0001033859 0.0000000000 -0.0000596899 + O #6 2 0.0001033859 0.0000000000 -0.0000596899 + O #7 0.0000000000 0.0000000000 0.0001193797 + + + Molecular gradient norm 0.338E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 89.71/ 53.73 seconds. +--executable xvdint finished with status 0 in 53.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 9. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000085 + 0.000000000000000 0.000035013739917 -0.000000000000218 + 0.000000000000000 -0.000035013739917 -0.000000000000218 + -0.000043968361535 0.000000000000000 -0.000025385145252 + 0.000043968361535 0.000000000000000 -0.000025385145252 + 0.000000000000000 0.000000000000000 0.000050770290764 + 0.000000000000000 -0.000079758454610 0.000000000000072 + 0.000000000000000 0.000079758454610 0.000000000000072 + -0.000103385884143 0.000000000000000 -0.000059689867753 + 0.000103385884143 0.000000000000000 -0.000059689867753 + 0.000000000000000 0.000000000000000 0.000119379735587 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457668730721752 -0.000035013739917 + [rFeCE] 3.459892952357587 0.000050770290707 + [a90 ] 1.570796326794897 -0.000000000000066 + [rFeCE] 3.459892952357587 0.000050770290707 + [a120 ] 2.094395102393195 0.000000000000830 + [dn90 ] -1.570796326794897 -0.000000000000363 + [rFeCE] 3.459892952357587 0.000050770290707 + [a120 ] 2.094395102393195 0.000000000000830 + [d90 ] 1.570796326794897 -0.000000000000146 + [rFeCA] 3.457668730721752 -0.000035013739917 + [a90 ] 1.570796326794897 -0.000000000000066 + [dn90 ] -1.570796326794897 -0.000000000000363 + [rFeOA] 5.638926151930471 0.000079758454610 + [a90 ] 1.570796326794897 -0.000000000000066 + [d90 ] 1.570796326794897 -0.000000000000146 + [rFeOA] 5.638926151930471 0.000079758454610 + [a90 ] 1.570796326794897 -0.000000000000066 + [dn90 ] -1.570796326794897 -0.000000000000363 + [rFeOE] 5.646581539894561 0.000119379735821 + [a90 ] 1.570796326794897 -0.000000000000066 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.646581539894561 0.000119379735821 + [a90 ] 1.570796326794897 -0.000000000000066 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.646581539894561 0.000119379735821 + [a90 ] 1.570796326794897 -0.000000000000066 + [d0 ] -0.000000000000000 -0.000000000000000 + 8 -1 0 **** + Hessian from cycle 8 read. + BFGS update using last two gradients and previous step. + Optimization cycle 9. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.490691 0.167832 -1.430909 -0.284864 + rFeCE 0.167832 1.275301 -0.217060 -1.170310 + rFeOA -1.430909 -0.217060 1.612066 0.365482 + rFeOE -0.284864 -1.170310 0.365482 1.311196 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.473589 0.541807 0.378207 0.582338 + rFeCE -0.497233 0.499382 -0.621023 0.343084 + rFeOA 0.504695 0.478603 -0.362076 -0.620583 + rFeOE -0.523216 0.477496 0.583259 -0.397558 + The eigenvalues of the Hessian matrix: + 0.10430 0.13034 2.14568 3.30893 + Gradients along Hessian eigenvectors: + -0.00012 0.00017 0.00001 -0.00015 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00100. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000350137 -0.0000533794 1.8297194861 1.8296661067 + rFeCE 0.0000507703 -0.0003659088 1.8308964935 1.8305305847 + rFeOA 0.0000797585 -0.0000290472 2.9839911989 2.9839621516 + rFeOE 0.0001193797 -0.0003776301 2.9880422557 2.9876646256 +-------------------------------------------------------------------------- + Minimum force: 0.000035014 / RMS force: 0.000078129 + Updating structure... + Rotational constants (in cm-1): + 0.0263541798 0.0263541798 0.0307089415 + Rotational constants (in MHz): + 790.0785442387 790.0785442387 920.6310346839 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45756786 0.00000000 + C 6 -2.99575636 0.00000000 -1.72960074 + C 6 -0.00000000 0.00000000 3.45920148 + C 6 2.99575636 -0.00000000 -1.72960074 + C 6 -0.00000000 3.45756786 0.00000000 + O 8 -0.00000000 -5.63887126 0.00000000 + O 8 -0.00000000 5.63887126 0.00000000 + O 8 -4.88946505 0.00000000 -2.82293396 + O 8 -0.00000000 -0.00000000 5.64586792 + O 8 4.88946505 -0.00000000 -2.82293396 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82967 0.00000 + C [ 3] 1.83053 2.58815 0.00000 + C [ 4] 1.83053 2.58815 3.17057 0.00000 + C [ 5] 1.83053 2.58815 3.17057 3.17057 0.00000 + C [ 6] 1.82967 3.65933 2.58815 2.58815 2.58815 + O [ 7] 2.98396 1.15430 3.50070 3.50070 3.50070 + O [ 8] 2.98396 4.81363 3.50070 3.50070 3.50070 + O [ 9] 2.98766 3.50340 1.15713 4.21260 4.21260 + O [10] 2.98766 3.50340 4.21260 1.15713 4.21260 + O [11] 2.98766 3.50340 4.21260 4.21260 1.15713 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81363 0.00000 + O [ 8] 1.15430 5.96792 0.00000 + O [ 9] 3.50340 4.22258 4.22258 0.00000 + O [10] 3.50340 4.22258 4.22258 5.17479 0.00000 + O [11] 3.50340 4.22258 4.22258 5.17479 5.17479 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263541798 0.0307089415 0.0263541798 + Rotational constants (in MHz): + 790.0785442387 920.6310346839 790.0785442387 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.46/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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-1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.000000000000002 -0.000000000000000 5.645867922426131 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 794.2845033139 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.02/ 0.11 SECONDS. + @TWOEL-I, 4283468 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298327 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6960044 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8577038 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33118877. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 50.42/ 17.88 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 51.53/ 18.00 seconds. +--executable xvmol finished with status 0 in 18.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.56/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.987450418094795 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.987394860661880 0.2645382211D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.987394739389856 0.6372871267D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.987394891782060 0.9476570266D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.987394893333203 0.1458286417D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.987394894404588 0.1821215557D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.987394894656973 0.1988040885D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.987394894706995 0.5946431916D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.987394894698355 0.3727448501D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.987394894711088 0.3559129274D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.987394894690169 0.6791860663D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.987394894706085 0.1133023904D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000099 + E(SCF)= -1825.987394894698355 0.4725581459D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3754994423 -7112.3889266922 A1' A1 (1) + 2 2 -31.9486178395 -869.3660891311 A1' A1 (1) + 3 118 -27.4346285177 -746.5341950307 A2'' B2 (3) + 4 3 -27.4241941335 -746.2502610035 E' A1 (1) + 5 74 -27.4241941335 -746.2502610035 E' B1 (2) + 6 119 -20.6897564091 -562.9968941016 E B2 (3) + 7 4 -20.6897553990 -562.9968666131 E A1 (1) + 8 5 -20.6650575796 -562.3248047825 A1 (1) + 9 75 -20.6650575796 -562.3248047825 B1 (2) + 10 6 -20.6650570450 -562.3247902349 A1 (1) + 11 120 -11.4136806058 -310.5820389686 E B2 (3) + 12 7 -11.4136786484 -310.5819857061 E A1 (1) + 13 8 -11.3979207332 -310.1531910339 A1 (1) + 14 76 -11.3979207332 -310.1531910339 B1 (2) + 15 9 -11.3979206650 -310.1531891772 A1 (1) + 16 10 -4.1281825924 -112.3335592672 A1' A1 (1) + 17 121 -2.7174964265 -73.9468371492 A2'' B2 (3) + 18 77 -2.7046201073 -73.5964546911 E' B1 (2) + 19 11 -2.7046201073 -73.5964546911 E' A1 (1) + 20 12 -1.5282380000 -41.5854701453 A1' A1 (1) + 21 122 -1.5281390642 -41.5827779642 A2'' B2 (3) + 22 13 -1.5046264434 -40.9429670258 A1' A1 (1) + 23 14 -1.5044541037 -40.9382774225 E' A1 (1) + 24 78 -1.5044541037 -40.9382774225 E' B1 (2) + 25 15 -0.8645238025 -23.5248886482 A1' A1 (1) + 26 123 -0.8280261790 -22.5317378227 A2'' B2 (3) + 27 16 -0.8078023256 -21.9814187933 E' A1 (1) + 28 79 -0.8078023256 -21.9814187933 E' B1 (2) + 29 17 -0.8075765491 -21.9752751020 A1' A1 (1) + 30 18 -0.7283377062 -19.8190765689 A1' A1 (1) + 31 124 -0.6680883457 -18.1796081212 E'' B2 (3) + 32 162 -0.6680883457 -18.1796081212 E'' A2 (4) + 33 125 -0.6664075548 -18.1338714733 A2'' B2 (3) + 34 19 -0.6648336191 -18.0910425056 E' A1 (1) + 35 80 -0.6648336191 -18.0910425056 E' B1 (2) + 36 81 -0.6427693820 -17.4906440910 E' B1 (2) + 37 20 -0.6427693820 -17.4906440910 E' A1 (1) + 38 82 -0.6319074587 -17.1950761333 A2' B1 (2) + 39 126 -0.6254725170 -17.0199724675 E'' B2 (3) + 40 163 -0.6254725170 -17.0199724675 E'' A2 (4) + 41 21 -0.6218403677 -16.9211366586 E' A1 (1) + 42 83 -0.6218403677 -16.9211366586 E' B1 (2) + 43 22 -0.6041721727 -16.4403606314 A1' A1 (1) + 44 127 -0.6006518525 -16.3445678496 A2'' B2 (3) + 45 128 -0.4813126562 -13.0971832240 E'' B2 (3) + 46 164 -0.4813126562 -13.0971832240 E'' A2 (4) + 47 84 -0.3438076814 -9.3554826331 E' B1 (2) + 48 23 -0.3438076814 -9.3554826331 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819445463 2.2298244670 A1' A1 (1) + 50 129 0.0916017836 2.4926112524 E'' B2 (3) + 51 165 0.0916017836 2.4926112524 E'' A2 (4) + 52 130 0.1045390331 2.8446517089 A2'' B2 (3) + 53 25 0.1099985097 2.9932116197 E' A1 (1) + 54 85 0.1099985097 2.9932116197 E' B1 (2) + 55 26 0.1335922666 3.6352303865 E' A1 (1) + 56 86 0.1335922666 3.6352303866 E' B1 (2) + 57 87 0.1380448956 3.7563925812 A2' B1 (2) + 58 131 0.1481924359 4.0325211900 A2'' B2 (3) + 59 88 0.1518318469 4.1315545994 E' B1 (2) + 60 27 0.1518318469 4.1315545994 E' A1 (1) + 61 166 0.2122719364 5.7762130463 E'' A2 (4) + 62 132 0.2122719364 5.7762130463 E'' B2 (3) + 63 28 0.2708677422 7.3706859826 A1' A1 (1) + 64 29 0.3474408170 9.4543452809 A1' A1 (1) + 65 30 0.3740606560 10.1787079255 E' A1 (1) + 66 89 0.3740606560 10.1787079261 E' B1 (2) + 67 167 0.4339516433 11.8084245432 E'' A2 (4) + 68 133 0.4339516433 11.8084245432 E'' B2 (3) + 69 134 0.4767481587 12.9729769314 A2'' B2 (3) + 70 31 0.4859605915 13.2236599728 A1' A1 (1) + 71 32 0.5358983599 14.5825357353 A1' A1 (1) + 72 33 0.5404083780 14.7052595668 E' A1 (1) + 73 90 0.5404083780 14.7052595676 E' B1 (2) + 74 135 0.6522392136 17.7483313111 A2'' B2 (3) + 75 34 0.6762676491 18.4021782807 E' A1 (1) + 76 91 0.6762676491 18.4021782815 E' B1 (2) + 77 35 0.6965085439 18.9529610295 A1' A1 (1) + 78 168 0.7005247218 19.0622467868 E'' A2 (4) + 79 136 0.7005247218 19.0622467868 E'' B2 (3) + 80 92 0.7357388171 20.0204710348 E' B1 (2) + 81 36 0.7357388171 20.0204710348 E' A1 (1) + 82 93 0.7708199310 20.9750766748 A2' B1 (2) + 83 137 0.7782144673 21.1762922358 A2'' B2 (3) + 84 37 0.8389252777 22.8283173746 A1' A1 (1) + 85 38 0.8614418113 23.4410234037 E' A1 (1) + 86 94 0.8614418113 23.4410234037 E' B1 (2) + 87 169 0.8715566346 23.7162617392 E'' A2 (4) + 88 138 0.8715566346 23.7162617392 E'' B2 (3) + 89 139 0.9007586901 24.5108900677 A2'' B2 (3) + 90 39 0.9263233690 25.2065403452 E' A1 (1) + 91 95 0.9263233690 25.2065403457 E' B1 (2) + 92 40 0.9411142632 25.6090210403 A1' A1 (1) + 93 41 0.9910274565 26.9672280778 A1' A1 (1) + 94 42 1.0143447490 27.6017238649 E' A1 (1) + 95 96 1.0143447490 27.6017238651 E' B1 (2) + 96 140 1.0173922950 27.6846518083 A2'' B2 (3) + 97 43 1.0644129170 28.9641479808 A1' A1 (1) + 98 44 1.2180460207 33.1447172683 E' A1 (1) + 99 97 1.2180460207 33.1447172684 E' B1 (2) + 100 141 1.2276947071 33.4072713744 E'' B2 (3) + 101 170 1.2276947071 33.4072713744 E'' A2 (4) + 102 142 1.2470248648 33.9332717057 A2'' B2 (3) + 103 143 1.2511461280 34.0454169787 E'' B2 (3) + 104 171 1.2511461280 34.0454169787 E'' A2 (4) + 105 45 1.2636666726 34.3861183181 E' A1 (1) + 106 98 1.2636666726 34.3861183182 E' B1 (2) + 107 99 1.2882661881 35.0555051664 A2' B1 (2) + 108 172 1.3154713394 35.7957949676 A1'' A2 (4) + 109 46 1.3247736676 36.0489241863 E' A1 (1) + 110 100 1.3247736676 36.0489241864 E' B1 (2) + 111 47 1.3349096058 36.3247370874 A1' A1 (1) + 112 173 1.3469980427 36.6536801777 E'' A2 (4) + 113 144 1.3469980427 36.6536801778 E'' B2 (3) + 114 145 1.3875183035 37.7562925322 E'' B2 (3) + 115 174 1.3875183035 37.7562925322 E'' A2 (4) + 116 48 1.4045697523 38.2202860428 E' A1 (1) + 117 101 1.4045697523 38.2202860429 E' B1 (2) + 118 102 1.4462294144 39.3539030788 A2' B1 (2) + 119 146 1.4518037031 39.5055871854 A2'' B2 (3) + 120 49 1.4861015618 40.4388793687 E' A1 (1) + 121 103 1.4861015618 40.4388793689 E' B1 (2) + 122 175 1.5016357748 40.8615867949 E'' A2 (4) + 123 147 1.5016357748 40.8615867950 E'' B2 (3) + 124 50 1.5802223536 43.0000363210 A1' A1 (1) + 125 51 1.5899107375 43.2636706492 E' A1 (1) + 126 104 1.5899107376 43.2636706526 E' B1 (2) + 127 148 1.6130150117 43.8923699132 A2'' B2 (3) + 128 149 1.7015727720 46.3021490826 E'' B2 (3) + 129 176 1.7015727720 46.3021490826 E'' A2 (4) + 130 52 1.7228825887 46.8820186756 E' A1 (1) + 131 105 1.7228825888 46.8820186772 E' B1 (2) + 132 53 1.7577063669 47.8296218545 A1' A1 (1) + 133 150 1.8190349620 49.4984577681 A2'' B2 (3) + 134 54 1.8396168448 50.0585192733 E' A1 (1) + 135 106 1.8396168448 50.0585192738 E' B1 (2) + 136 55 1.9603152282 53.3428892587 A1' A1 (1) + 137 56 2.1136545368 57.5154639761 A1' A1 (1) + 138 151 2.1311622860 57.9918740523 A2'' B2 (3) + 139 57 2.1483260222 58.4589230570 E' A1 (1) + 140 107 2.1483260222 58.4589230571 E' B1 (2) + 141 58 2.1761523749 59.2161166107 A1' A1 (1) + 142 152 2.2993890636 62.5695573963 E'' B2 (3) + 143 177 2.2993890636 62.5695573963 E'' A2 (4) + 144 59 2.4844655036 67.6057433627 A1' A1 (1) + 145 60 2.5094326461 68.2851338500 E' A1 (1) + 146 108 2.5094326462 68.2851338510 E' B1 (2) + 147 153 2.8410948949 77.3101224620 A2'' B2 (3) + 148 61 2.8920189200 78.6958356316 A1' A1 (1) + 149 154 2.9194680474 79.4427643630 E'' B2 (3) + 150 178 2.9194680474 79.4427643630 E'' A2 (4) + 151 62 2.9215363089 79.4990446192 E' A1 (1) + 152 109 2.9215363089 79.4990446192 E' B1 (2) + 153 179 2.9348277702 79.8607236671 A1'' A2 (4) + 154 63 2.9388719891 79.9707724597 E' A1 (1) + 155 110 2.9388719891 79.9707724597 E' B1 (2) + 156 180 2.9401559569 80.0057109999 E'' A2 (4) + 157 155 2.9401559569 80.0057109999 E'' B2 (3) + 158 64 2.9554850745 80.4228374959 A1' A1 (1) + 159 65 3.0730478824 83.6218841353 E' A1 (1) + 160 111 3.0730478824 83.6218841353 E' B1 (2) + 161 112 3.2291287391 87.8690601688 A2' B1 (2) + 162 156 3.2975660307 89.7313335483 E'' B2 (3) + 163 181 3.2975660307 89.7313335483 E'' A2 (4) + 164 66 3.4705787901 94.4392500770 E' A1 (1) + 165 113 3.4705787901 94.4392500771 E' B1 (2) + 166 157 3.4864243190 94.8704288397 A2'' B2 (3) + 167 158 3.4900916921 94.9702231361 E'' B2 (3) + 168 182 3.4900916921 94.9702231361 E'' A2 (4) + 169 114 3.5686094114 97.1067988985 E' B1 (2) + 170 67 3.5686094114 97.1067988985 E' A1 (1) + 171 68 3.5770501927 97.3364842342 A1' A1 (1) + 172 159 3.7792975398 102.8399143371 E'' B2 (3) + 173 183 3.7792975398 102.8399143371 E'' A2 (4) + 174 69 3.8377631445 104.4308443223 A1' A1 (1) + 175 160 3.8435539592 104.5884204027 A2'' B2 (3) + 176 70 3.8691431187 105.2847368325 E' A1 (1) + 177 115 3.8691431187 105.2847368326 E' B1 (2) + 178 116 3.9566963190 107.6671805327 A2' B1 (2) + 179 71 3.9942136237 108.6880782962 A1' A1 (1) + 180 117 4.2027705165 114.3631998663 E' B1 (2) + 181 72 4.2027705165 114.3631998663 E' A1 (1) + 182 161 4.4683427084 121.5897866002 A2'' B2 (3) + 183 73 4.5208987102 123.0199081148 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 37.13/ 2.65 seconds. +--executable xvscf finished with status 0 in 2.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283468 AO integrals were read. + 2613309 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960044 AO integrals were read. + 4784093 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298327 AO integrals were read. + 9138854 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577038 AO integrals were read. + 6546464 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5282380 1 83 0.1518318 2 + 2 -1.5046264 1 84 0.3740607 2 + 3 -1.5044541 1 85 0.5404084 2 + 4 -0.8645238 1 86 0.6762676 2 + 5 -0.8078023 1 87 0.7357388 2 + 6 -0.8075765 1 88 0.7708199 2 + 7 -0.7283377 1 89 0.8614418 2 + 8 -0.6648336 1 90 0.9263234 2 + 9 -0.6427694 1 91 1.0143447 2 + 10 -0.6218404 1 92 1.2180460 2 + 11 -0.6041722 1 93 1.2636667 2 + 12 -0.3438077 1 94 1.2882662 2 + 13 -1.5044541 2 95 1.3247737 2 + 14 -0.8078023 2 96 1.4045698 2 + 15 -0.6648336 2 97 1.4462294 2 + 16 -0.6427694 2 98 1.4861016 2 + 17 -0.6319075 2 99 1.5899107 2 + 18 -0.6218404 2 100 1.7228826 2 + 19 -0.3438077 2 101 1.8396168 2 + 20 -1.5281391 3 102 2.1483260 2 + 21 -0.8280262 3 103 2.5094326 2 + 22 -0.6680883 3 104 2.9215363 2 + 23 -0.6664076 3 105 2.9388720 2 + 24 -0.6254725 3 106 3.0730479 2 + 25 -0.6006519 3 107 3.2291287 2 + 26 -0.4813127 3 108 3.4705788 2 + 27 -0.6680883 4 109 3.5686094 2 + 28 -0.6254725 4 110 3.8691431 2 + 29 -0.4813127 4 111 3.9566963 2 + 30 0.0819445 1 112 4.2027705 2 + 31 0.1099985 1 113 0.0916018 3 + 32 0.1335923 1 114 0.1045390 3 + 33 0.1518318 1 115 0.1481924 3 + 34 0.2708677 1 116 0.2122719 3 + 35 0.3474408 1 117 0.4339516 3 + 36 0.3740607 1 118 0.4767482 3 + 37 0.4859606 1 119 0.6522392 3 + 38 0.5358984 1 120 0.7005247 3 + 39 0.5404084 1 121 0.7782145 3 + 40 0.6762676 1 122 0.8715566 3 + 41 0.6965085 1 123 0.9007587 3 + 42 0.7357388 1 124 1.0173923 3 + 43 0.8389253 1 125 1.2276947 3 + 44 0.8614418 1 126 1.2470249 3 + 45 0.9263234 1 127 1.2511461 3 + 46 0.9411143 1 128 1.3469980 3 + 47 0.9910275 1 129 1.3875183 3 + 48 1.0143447 1 130 1.4518037 3 + 49 1.0644129 1 131 1.5016358 3 + 50 1.2180460 1 132 1.6130150 3 + 51 1.2636667 1 133 1.7015728 3 + 52 1.3247737 1 134 1.8190350 3 + 53 1.3349096 1 135 2.1311623 3 + 54 1.4045698 1 136 2.2993891 3 + 55 1.4861016 1 137 2.8410949 3 + 56 1.5802224 1 138 2.9194680 3 + 57 1.5899107 1 139 2.9401560 3 + 58 1.7228826 1 140 3.2975660 3 + 59 1.7577064 1 141 3.4864243 3 + 60 1.8396168 1 142 3.4900917 3 + 61 1.9603152 1 143 3.7792975 3 + 62 2.1136545 1 144 3.8435540 3 + 63 2.1483260 1 145 4.4683427 3 + 64 2.1761524 1 146 0.0916018 4 + 65 2.4844655 1 147 0.2122719 4 + 66 2.5094326 1 148 0.4339516 4 + 67 2.8920189 1 149 0.7005247 4 + 68 2.9215363 1 150 0.8715566 4 + 69 2.9388720 1 151 1.2276947 4 + 70 2.9554851 1 152 1.2511461 4 + 71 3.0730479 1 153 1.3154713 4 + 72 3.4705788 1 154 1.3469980 4 + 73 3.5686094 1 155 1.3875183 4 + 74 3.5770502 1 156 1.5016358 4 + 75 3.8377631 1 157 1.7015728 4 + 76 3.8691431 1 158 2.2993891 4 + 77 3.9942136 1 159 2.9194680 4 + 78 4.2027705 1 160 2.9348278 4 + 79 4.5208987 1 161 2.9401560 4 + 80 0.1099985 2 162 3.2975660 4 + 81 0.1335923 2 163 3.4900917 4 + 82 0.1380449 2 164 3.7792975 4 +------------------------------------------------------------------------ + -1.5282380000310438 -1.5046264434248231 -1.5044541036647188 -0.86452380249956085 -0.80780232560077236 -0.80757654908424381 -0.72833770622889771 -0.66483361906425109 -0.64276938198623812 -0.62184036768065754 -0.60417217271707468 -0.34380768135136502 -1.5044541036645251 -0.80780232560042786 -0.66483361906411020 -0.64276938198647993 -0.63190745874749832 -0.62184036768056494 -0.34380768135255180 -1.5281390641902626 -0.82802617902532905 -0.66808834574628506 -0.66640755476369218 -0.62547251704435036 -0.60065185254918474 -0.48131265623351710 -0.66808834574626275 -0.62547251704420914 -0.48131265623323638 8.1944546301768229E-002 0.10999850965656061 0.13359226662967330 0.15183184693974883 0.27086774215904175 0.34744081702598734 0.37406065600814803 0.48596059150602722 0.53589835992306167 0.54040837801585040 0.67626764909968284 0.69650854390085570 0.73573881711433542 0.83892527766988012 0.86144181128588593 0.92632336896224066 0.94111426324130709 0.99102745646357127 1.0143447490028412 1.0644129170132417 1.2180460207052886 1.2636666726052053 1.3247736675637845 1.3349096057881302 1.4045697523348384 1.4861015617727689 1.5802223535972015 1.5899107374742254 1.7228825887470076 1.7577063669048854 1.8396168448111654 1.9603152281733471 2.1136545368027382 2.1483260221547389 2.1761523749178666 2.4844655036055041 2.5094326461188001 2.8920189199785935 2.9215363089270019 2.9388719891277297 2.9554850745242272 3.0730478824283765 3.4705787900886351 3.5686094114020279 3.5770501926833660 3.8377631444619329 3.8691431187045975 3.9942136237084651 4.2027705164866376 4.5208987101612550 0.10999850965802942 0.13359226663065935 0.13804489562372185 0.15183184693918114 0.37406065602986283 0.54040837804553787 0.67626764913080029 0.73573881711407463 0.77081993099842605 0.86144181128789887 0.92632336898053991 1.0143447490119075 1.2180460207108852 1.2636666726096557 1.2882661881263211 1.3247736675661594 1.4045697523378664 1.4462294143706680 1.4861015617780031 1.5899107376003749 1.7228825888069939 1.8396168448318877 2.1483260221555796 2.5094326461552385 2.9215363089270063 2.9388719891279123 3.0730478824288952 3.2291287391448624 3.4705787900916314 3.5686094114016842 3.8691431187058782 3.9566963189636049 4.2027705164860398 9.1601783552398175E-002 0.10453903305999461 0.14819243588997197 0.21227193639345460 0.43395164331267033 0.47674815869099718 0.65223921364888104 0.70052472182635095 0.77821446725009935 0.87155663461091792 0.90075869011969745 1.0173922950307095 1.2276947071483399 1.2470248648099338 1.2511461280094749 1.3469980426557528 1.3875183035407375 1.4518037030555231 1.5016357747899016 1.6130150116945605 1.7015727720245992 1.8190349619675550 2.1311622860132831 2.2993890636348371 2.8410948949409964 2.9194680474423915 2.9401559569322351 3.2975660307041159 3.4864243190097373 3.4900916921435243 3.7792975397609538 3.8435539592116306 4.4683427083743661 9.1601783552558144E-002 0.21227193639333311 0.43395164331245345 0.70052472182533998 0.87155663461051436 1.2276947071487638 1.2511461280097751 1.3154713393796653 1.3469980426553361 1.3875183035410565 1.5016357747891032 1.7015727720248961 2.2993890636352674 2.9194680474424022 2.9348277701718639 2.9401559569320512 3.2975660307042327 3.4900916921437468 3.7792975397611799 + @CHECKOUT-I, Total execution time (CPU/WALL): 66.12/ 9.72 seconds. +--executable xvtran finished with status 0 in 9.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613657 + PPPH 9060364 + PPHH 1937063 + PHPH 1013579 + PHHH 433402 + HHHH 24655 + + TOTAL 23082720 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.987394894698 a.u. + E2(AA) = -0.337018556347 a.u. + E2(AB) = -1.486095466532 a.u. + E2(TOT) = -2.160132579226 a.u. + Total MP2 energy = -1828.147527473924 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 83 83]-0.07474 [ 12 12 33 33]-0.07474 [ 29 29 146 146]-0.07072 +[ 26 26 113 113]-0.07072 [ 29 26 146 113]-0.06072 [ 26 29 113 146]-0.06072 +[ 26 19 113 83]-0.05875 [ 19 26 83 113]-0.05875 [ 29 12 146 33]-0.05875 +[ 12 29 33 146]-0.05875 [ 29 19 146 83]-0.05424 [ 19 29 83 146]-0.05424 +[ 26 12 113 33]-0.05424 [ 12 26 33 113]-0.05424 [ 19 12 83 33]-0.05187 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7591521700. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 6.25/ 2.32 seconds. +--executable xintprc finished with status 0 in 2.36 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.160132579226 a.u. + The total correlation energy is -1.700592981853 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13331372E+00. + Largest element of DIIS residual : -0.13331372E+00. + The total correlation energy is -2.130467461839 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13758447E+00. + Largest element of DIIS residual : -0.42703145E-01. + The total correlation energy is -1.940803934618 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52707993E-01. + Largest element of DIIS residual : -0.21591647E-01. + The total correlation energy is -1.945834017854 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18210641E-01. + Largest element of DIIS residual : -0.10777044E-01. + The total correlation energy is -1.971887284584 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55203699E-02. + Largest element of DIIS residual : -0.52463760E-02. + The total correlation energy is -1.972633559095 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43909582E-02. + Largest element of DIIS residual : -0.29346574E-02. + The total correlation energy is -1.972149500255 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18206817E-02. + Largest element of DIIS residual : -0.94984544E-03. + The total correlation energy is -1.973435387577 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66970716E-03. + Largest element of DIIS residual : 0.24946983E-03. + The total correlation energy is -1.973070881617 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18358290E-03. + Largest element of DIIS residual : 0.17013485E-03. + The total correlation energy is -1.972989754262 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13400346E-03. + Largest element of DIIS residual : -0.77165410E-04. + The total correlation energy is -1.973063171593 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64308726E-04. + Largest element of DIIS residual : 0.46845754E-04. + The total correlation energy is -1.973031805545 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31061023E-04. + Largest element of DIIS residual : 0.20725136E-04. + The total correlation energy is -1.973050558622 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16816602E-04. + Largest element of DIIS residual : -0.12402057E-04. + The total correlation energy is -1.973053935536 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94545030E-05. + Largest element of DIIS residual : 0.58041565E-05. + The total correlation energy is -1.973051300834 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.60986665E-05. + Largest element of DIIS residual : 0.24175589E-05. + The total correlation energy is -1.973052885977 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18299032E-05. + Largest element of DIIS residual : -0.19070607E-05. + The total correlation energy is -1.973053947284 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15784752E-05. + Largest element of DIIS residual : -0.12002545E-05. + The total correlation energy is -1.973053430606 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.88432632E-06. + Largest element of DIIS residual : -0.90157513E-06. + The total correlation energy is -1.973054048306 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.52548588E-06. + Largest element of DIIS residual : -0.42155603E-06. + The total correlation energy is -1.973053979730 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33856534E-06. + Largest element of DIIS residual : -0.29008067E-06. + The total correlation energy is -1.973054060662 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17095174E-06. + Largest element of DIIS residual : -0.12278524E-06. + The total correlation energy is -1.973054122336 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75089813E-07. + Largest element of DIIS residual : -0.69225767E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.973054130327 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13392 [ 29 146 ]-0.13067 [ 26 113 ]-0.13067 +[ 11 35 ] 0.07827 [ 22 113 ]-0.07031 [ 27 146 ]-0.07031 +[ 17 82 ] 0.05106 [ 11 38 ] 0.04745 [ 16 83 ]-0.03819 +[ 9 33 ]-0.03819 [ 8 32 ]-0.03796 [ 15 81 ]-0.03796 +[ 28 147 ] 0.03689 [ 24 116 ] 0.03689 [ 23 115 ]-0.03208 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3173394516. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 146 146]-0.06094 [ 26 26 113 113]-0.06094 [ 19 19 83 83]-0.05360 +[ 12 12 33 33]-0.05360 [ 29 26 146 113]-0.04167 [ 26 29 113 146]-0.04167 +[ 29 11 146 34] 0.04009 [ 11 29 34 146] 0.04009 [ 26 11 113 34] 0.04009 +[ 11 26 34 113] 0.04009 [ 26 19 113 83]-0.03527 [ 19 26 83 113]-0.03527 +[ 29 12 146 33]-0.03527 [ 12 29 33 146]-0.03527 [ 19 19 83 80]-0.03321 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7375160287. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.160132579226 -1828.147527473924 DIIS + 1 -1.700592981853 -1827.687987876551 DIIS + 2 -2.130467461839 -1828.117862356537 DIIS + 3 -1.940803934618 -1827.928198829317 DIIS + 4 -1.945834017854 -1827.933228912553 DIIS + 5 -1.971887284584 -1827.959282179283 DIIS + 6 -1.972633559095 -1827.960028453793 DIIS + 7 -1.972149500255 -1827.959544394954 DIIS + 8 -1.973435387577 -1827.960830282275 DIIS + 9 -1.973070881617 -1827.960465776315 DIIS + 10 -1.972989754262 -1827.960384648961 DIIS + 11 -1.973063171593 -1827.960458066291 DIIS + 12 -1.973031805545 -1827.960426700244 DIIS + 13 -1.973050558622 -1827.960445453320 DIIS + 14 -1.973053935536 -1827.960448830235 DIIS + 15 -1.973051300834 -1827.960446195532 DIIS + 16 -1.973052885977 -1827.960447780675 DIIS + 17 -1.973053947284 -1827.960448841983 DIIS + 18 -1.973053430606 -1827.960448325304 DIIS + 19 -1.973054048306 -1827.960448943005 DIIS + 20 -1.973053979730 -1827.960448874429 DIIS + 21 -1.973054060662 -1827.960448955360 DIIS + 22 -1.973054130327 -1827.960449025026 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960449025026 + E(CCSD + T(CCSD)) = -1828.117268265873 + E(CCSD(T)) = -1828.078580070564 + @CHECKOUT-I, Total execution time (CPU/WALL): 33575.88/ 1061.15 seconds. +--executable xvcc finished with status 0 in 1061.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77769007E-01. + Largest element of DIIS residual : 0.77769007E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.72490863E-01. + Largest element of DIIS residual : 0.10222229E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11132267E-01. + Largest element of DIIS residual : 0.27640653E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23658877E-02. + Largest element of DIIS residual : -0.17844226E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14599023E-02. + Largest element of DIIS residual : 0.79088205E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.77381483E-03. + Largest element of DIIS residual : 0.56810495E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.39023930E-03. + Largest element of DIIS residual : 0.30932179E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20728789E-03. + Largest element of DIIS residual : 0.12638022E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11829776E-03. + Largest element of DIIS residual : 0.87162235E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34403191E-04. + Largest element of DIIS residual : 0.21707915E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27180520E-04. + Largest element of DIIS residual : 0.10584821E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10653916E-04. + Largest element of DIIS residual : 0.46622509E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.45608043E-05. + Largest element of DIIS residual : 0.25231160E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24154148E-05. + Largest element of DIIS residual : -0.17662503E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14007350E-05. + Largest element of DIIS residual : 0.11233569E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.85422383E-06. + Largest element of DIIS residual : 0.56134646E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.37423479E-06. + Largest element of DIIS residual : 0.37036551E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32884082E-06. + Largest element of DIIS residual : 0.23951247E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11682078E-06. + Largest element of DIIS residual : -0.66248142E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1540.94/ 52.51 seconds. +--executable xlambda finished with status 0 in 52.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.987394894698355 0.0000000000D+00 + + + calling reload -8912657969002 -8912657969185 -8912657930579 -8912657897090 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000099 + E(SCF)= -1825.987394894698355 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3754994423 -7112.3889266922 A1' A1 (1) + 2 2 -31.9486178395 -869.3660891311 A1' A1 (1) + 3 118 -27.4346285177 -746.5341950307 A2'' B2 (3) + 4 3 -27.4241941335 -746.2502610035 E' A1 (1) + 5 74 -27.4241941335 -746.2502610035 E' B1 (2) + 6 119 -20.6897564091 -562.9968941016 E B2 (3) + 7 4 -20.6897553990 -562.9968666131 E A1 (1) + 8 5 -20.6650575796 -562.3248047825 A1 (1) + 9 75 -20.6650575796 -562.3248047825 B1 (2) + 10 6 -20.6650570450 -562.3247902349 A1 (1) + 11 120 -11.4136806058 -310.5820389686 E B2 (3) + 12 7 -11.4136786484 -310.5819857061 E A1 (1) + 13 8 -11.3979207332 -310.1531910339 A1 (1) + 14 76 -11.3979207332 -310.1531910339 B1 (2) + 15 9 -11.3979206650 -310.1531891772 A1 (1) + 16 10 -4.1281825924 -112.3335592672 A1' A1 (1) + 17 121 -2.7174964265 -73.9468371492 A2'' B2 (3) + 18 77 -2.7046201073 -73.5964546911 E' B1 (2) + 19 11 -2.7046201073 -73.5964546911 E' A1 (1) + 20 12 -1.5282380000 -41.5854701453 A1' A1 (1) + 21 122 -1.5281390642 -41.5827779642 A2'' B2 (3) + 22 13 -1.5046264434 -40.9429670258 A1' A1 (1) + 23 14 -1.5044541037 -40.9382774225 E' A1 (1) + 24 78 -1.5044541037 -40.9382774225 E' B1 (2) + 25 15 -0.8645238025 -23.5248886482 A1' A1 (1) + 26 123 -0.8280261790 -22.5317378227 A2'' B2 (3) + 27 16 -0.8078023256 -21.9814187933 E' A1 (1) + 28 79 -0.8078023256 -21.9814187933 E' B1 (2) + 29 17 -0.8075765491 -21.9752751020 A1' A1 (1) + 30 18 -0.7283377062 -19.8190765689 A1' A1 (1) + 31 124 -0.6680883457 -18.1796081212 E'' B2 (3) + 32 162 -0.6680883457 -18.1796081212 E'' A2 (4) + 33 125 -0.6664075548 -18.1338714733 A2'' B2 (3) + 34 19 -0.6648336191 -18.0910425056 E' A1 (1) + 35 80 -0.6648336191 -18.0910425056 E' B1 (2) + 36 81 -0.6427693820 -17.4906440910 E' B1 (2) + 37 20 -0.6427693820 -17.4906440910 E' A1 (1) + 38 82 -0.6319074587 -17.1950761333 A2' B1 (2) + 39 126 -0.6254725170 -17.0199724675 E'' B2 (3) + 40 163 -0.6254725170 -17.0199724675 E'' A2 (4) + 41 21 -0.6218403677 -16.9211366586 E' A1 (1) + 42 83 -0.6218403677 -16.9211366586 E' B1 (2) + 43 22 -0.6041721727 -16.4403606314 A1' A1 (1) + 44 127 -0.6006518525 -16.3445678496 A2'' B2 (3) + 45 128 -0.4813126562 -13.0971832240 E'' B2 (3) + 46 164 -0.4813126562 -13.0971832240 E'' A2 (4) + 47 84 -0.3438076814 -9.3554826331 E' B1 (2) + 48 23 -0.3438076814 -9.3554826331 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819445463 2.2298244670 A1' A1 (1) + 50 129 0.0916017836 2.4926112524 E'' B2 (3) + 51 165 0.0916017836 2.4926112524 E'' A2 (4) + 52 130 0.1045390331 2.8446517089 A2'' B2 (3) + 53 25 0.1099985097 2.9932116197 E' A1 (1) + 54 85 0.1099985097 2.9932116197 E' B1 (2) + 55 26 0.1335922666 3.6352303865 E' A1 (1) + 56 86 0.1335922666 3.6352303866 E' B1 (2) + 57 87 0.1380448956 3.7563925812 A2' B1 (2) + 58 131 0.1481924359 4.0325211900 A2'' B2 (3) + 59 88 0.1518318469 4.1315545994 E' B1 (2) + 60 27 0.1518318469 4.1315545994 E' A1 (1) + 61 166 0.2122719364 5.7762130463 E'' A2 (4) + 62 132 0.2122719364 5.7762130463 E'' B2 (3) + 63 28 0.2708677422 7.3706859826 A1' A1 (1) + 64 29 0.3474408170 9.4543452809 A1' A1 (1) + 65 30 0.3740606560 10.1787079255 E' A1 (1) + 66 89 0.3740606560 10.1787079261 E' B1 (2) + 67 167 0.4339516433 11.8084245432 E'' A2 (4) + 68 133 0.4339516433 11.8084245432 E'' B2 (3) + 69 134 0.4767481587 12.9729769314 A2'' B2 (3) + 70 31 0.4859605915 13.2236599728 A1' A1 (1) + 71 32 0.5358983599 14.5825357353 A1' A1 (1) + 72 33 0.5404083780 14.7052595668 E' A1 (1) + 73 90 0.5404083780 14.7052595676 E' B1 (2) + 74 135 0.6522392136 17.7483313111 A2'' B2 (3) + 75 34 0.6762676491 18.4021782807 E' A1 (1) + 76 91 0.6762676491 18.4021782815 E' B1 (2) + 77 35 0.6965085439 18.9529610295 A1' A1 (1) + 78 168 0.7005247218 19.0622467868 E'' A2 (4) + 79 136 0.7005247218 19.0622467868 E'' B2 (3) + 80 92 0.7357388171 20.0204710348 E' B1 (2) + 81 36 0.7357388171 20.0204710348 E' A1 (1) + 82 93 0.7708199310 20.9750766748 A2' B1 (2) + 83 137 0.7782144673 21.1762922358 A2'' B2 (3) + 84 37 0.8389252777 22.8283173746 A1' A1 (1) + 85 38 0.8614418113 23.4410234037 E' A1 (1) + 86 94 0.8614418113 23.4410234037 E' B1 (2) + 87 169 0.8715566346 23.7162617392 E'' A2 (4) + 88 138 0.8715566346 23.7162617392 E'' B2 (3) + 89 139 0.9007586901 24.5108900677 A2'' B2 (3) + 90 39 0.9263233690 25.2065403452 E' A1 (1) + 91 95 0.9263233690 25.2065403457 E' B1 (2) + 92 40 0.9411142632 25.6090210403 A1' A1 (1) + 93 41 0.9910274565 26.9672280778 A1' A1 (1) + 94 42 1.0143447490 27.6017238649 E' A1 (1) + 95 96 1.0143447490 27.6017238651 E' B1 (2) + 96 140 1.0173922950 27.6846518083 A2'' B2 (3) + 97 43 1.0644129170 28.9641479808 A1' A1 (1) + 98 44 1.2180460207 33.1447172683 E' A1 (1) + 99 97 1.2180460207 33.1447172684 E' B1 (2) + 100 141 1.2276947071 33.4072713744 E'' B2 (3) + 101 170 1.2276947071 33.4072713744 E'' A2 (4) + 102 142 1.2470248648 33.9332717057 A2'' B2 (3) + 103 143 1.2511461280 34.0454169787 E'' B2 (3) + 104 171 1.2511461280 34.0454169787 E'' A2 (4) + 105 45 1.2636666726 34.3861183181 E' A1 (1) + 106 98 1.2636666726 34.3861183182 E' B1 (2) + 107 99 1.2882661881 35.0555051664 A2' B1 (2) + 108 172 1.3154713394 35.7957949676 A1'' A2 (4) + 109 46 1.3247736676 36.0489241863 E' A1 (1) + 110 100 1.3247736676 36.0489241864 E' B1 (2) + 111 47 1.3349096058 36.3247370874 A1' A1 (1) + 112 173 1.3469980427 36.6536801777 E'' A2 (4) + 113 144 1.3469980427 36.6536801778 E'' B2 (3) + 114 145 1.3875183035 37.7562925322 E'' B2 (3) + 115 174 1.3875183035 37.7562925322 E'' A2 (4) + 116 48 1.4045697523 38.2202860428 E' A1 (1) + 117 101 1.4045697523 38.2202860429 E' B1 (2) + 118 102 1.4462294144 39.3539030788 A2' B1 (2) + 119 146 1.4518037031 39.5055871854 A2'' B2 (3) + 120 49 1.4861015618 40.4388793687 E' A1 (1) + 121 103 1.4861015618 40.4388793689 E' B1 (2) + 122 175 1.5016357748 40.8615867949 E'' A2 (4) + 123 147 1.5016357748 40.8615867950 E'' B2 (3) + 124 50 1.5802223536 43.0000363210 A1' A1 (1) + 125 51 1.5899107375 43.2636706492 E' A1 (1) + 126 104 1.5899107376 43.2636706526 E' B1 (2) + 127 148 1.6130150117 43.8923699132 A2'' B2 (3) + 128 149 1.7015727720 46.3021490826 E'' B2 (3) + 129 176 1.7015727720 46.3021490826 E'' A2 (4) + 130 52 1.7228825887 46.8820186756 E' A1 (1) + 131 105 1.7228825888 46.8820186772 E' B1 (2) + 132 53 1.7577063669 47.8296218545 A1' A1 (1) + 133 150 1.8190349620 49.4984577681 A2'' B2 (3) + 134 54 1.8396168448 50.0585192733 E' A1 (1) + 135 106 1.8396168448 50.0585192738 E' B1 (2) + 136 55 1.9603152282 53.3428892587 A1' A1 (1) + 137 56 2.1136545368 57.5154639761 A1' A1 (1) + 138 151 2.1311622860 57.9918740523 A2'' B2 (3) + 139 57 2.1483260222 58.4589230570 E' A1 (1) + 140 107 2.1483260222 58.4589230571 E' B1 (2) + 141 58 2.1761523749 59.2161166107 A1' A1 (1) + 142 152 2.2993890636 62.5695573963 E'' B2 (3) + 143 177 2.2993890636 62.5695573963 E'' A2 (4) + 144 59 2.4844655036 67.6057433627 A1' A1 (1) + 145 60 2.5094326461 68.2851338500 E' A1 (1) + 146 108 2.5094326462 68.2851338510 E' B1 (2) + 147 153 2.8410948949 77.3101224620 A2'' B2 (3) + 148 61 2.8920189200 78.6958356316 A1' A1 (1) + 149 154 2.9194680474 79.4427643630 E'' B2 (3) + 150 178 2.9194680474 79.4427643630 E'' A2 (4) + 151 62 2.9215363089 79.4990446192 E' A1 (1) + 152 109 2.9215363089 79.4990446192 E' B1 (2) + 153 179 2.9348277702 79.8607236671 A1'' A2 (4) + 154 63 2.9388719891 79.9707724597 E' A1 (1) + 155 110 2.9388719891 79.9707724597 E' B1 (2) + 156 180 2.9401559569 80.0057109999 E'' A2 (4) + 157 155 2.9401559569 80.0057109999 E'' B2 (3) + 158 64 2.9554850745 80.4228374959 A1' A1 (1) + 159 65 3.0730478824 83.6218841353 E' A1 (1) + 160 111 3.0730478824 83.6218841353 E' B1 (2) + 161 112 3.2291287391 87.8690601688 A2' B1 (2) + 162 156 3.2975660307 89.7313335483 E'' B2 (3) + 163 181 3.2975660307 89.7313335483 E'' A2 (4) + 164 66 3.4705787901 94.4392500770 E' A1 (1) + 165 113 3.4705787901 94.4392500771 E' B1 (2) + 166 157 3.4864243190 94.8704288397 A2'' B2 (3) + 167 158 3.4900916921 94.9702231361 E'' B2 (3) + 168 182 3.4900916921 94.9702231361 E'' A2 (4) + 169 114 3.5686094114 97.1067988985 E' B1 (2) + 170 67 3.5686094114 97.1067988985 E' A1 (1) + 171 68 3.5770501927 97.3364842342 A1' A1 (1) + 172 159 3.7792975398 102.8399143371 E'' B2 (3) + 173 183 3.7792975398 102.8399143371 E'' A2 (4) + 174 69 3.8377631445 104.4308443223 A1' A1 (1) + 175 160 3.8435539592 104.5884204027 A2'' B2 (3) + 176 70 3.8691431187 105.2847368325 E' A1 (1) + 177 115 3.8691431187 105.2847368326 E' B1 (2) + 178 116 3.9566963190 107.6671805327 A2' B1 (2) + 179 71 3.9942136237 108.6880782962 A1' A1 (1) + 180 117 4.2027705165 114.3631998663 E' B1 (2) + 181 72 4.2027705165 114.3631998663 E' A1 (1) + 182 161 4.4683427084 121.5897866002 A2'' B2 (3) + 183 73 4.5208987102 123.0199081148 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.73/ 0.57 seconds. +--executable xvscf finished with status 0 in 0.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283468 AO integrals were read. + 4652574 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960044 AO integrals were read. + 7500971 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298327 AO integrals were read. + 14401916 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577038 AO integrals were read. + 9321036 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3754994 1 93 3.5770502 1 + 2 -31.9486178 1 94 3.8377631 1 + 3 -27.4241941 1 95 3.8691431 1 + 4 -20.6897554 1 96 3.9942136 1 + 5 -20.6650576 1 97 4.2027705 1 + 6 -20.6650570 1 98 4.5208987 1 + 7 -11.4136786 1 99 0.1099985 2 + 8 -11.3979207 1 100 0.1335923 2 + 9 -11.3979207 1 101 0.1380449 2 + 10 -4.1281826 1 102 0.1518318 2 + 11 -2.7046201 1 103 0.3740607 2 + 12 -1.5282380 1 104 0.5404084 2 + 13 -1.5046264 1 105 0.6762676 2 + 14 -1.5044541 1 106 0.7357388 2 + 15 -0.8645238 1 107 0.7708199 2 + 16 -0.8078023 1 108 0.8614418 2 + 17 -0.8075765 1 109 0.9263234 2 + 18 -0.7283377 1 110 1.0143447 2 + 19 -0.6648336 1 111 1.2180460 2 + 20 -0.6427694 1 112 1.2636667 2 + 21 -0.6218404 1 113 1.2882662 2 + 22 -0.6041722 1 114 1.3247737 2 + 23 -0.3438077 1 115 1.4045698 2 + 24 -27.4241941 2 116 1.4462294 2 + 25 -20.6650576 2 117 1.4861016 2 + 26 -11.3979207 2 118 1.5899107 2 + 27 -2.7046201 2 119 1.7228826 2 + 28 -1.5044541 2 120 1.8396168 2 + 29 -0.8078023 2 121 2.1483260 2 + 30 -0.6648336 2 122 2.5094326 2 + 31 -0.6427694 2 123 2.9215363 2 + 32 -0.6319075 2 124 2.9388720 2 + 33 -0.6218404 2 125 3.0730479 2 + 34 -0.3438077 2 126 3.2291287 2 + 35 -27.4346285 3 127 3.4705788 2 + 36 -20.6897564 3 128 3.5686094 2 + 37 -11.4136806 3 129 3.8691431 2 + 38 -2.7174964 3 130 3.9566963 2 + 39 -1.5281391 3 131 4.2027705 2 + 40 -0.8280262 3 132 0.0916018 3 + 41 -0.6680883 3 133 0.1045390 3 + 42 -0.6664076 3 134 0.1481924 3 + 43 -0.6254725 3 135 0.2122719 3 + 44 -0.6006519 3 136 0.4339516 3 + 45 -0.4813127 3 137 0.4767482 3 + 46 -0.6680883 4 138 0.6522392 3 + 47 -0.6254725 4 139 0.7005247 3 + 48 -0.4813127 4 140 0.7782145 3 + 49 0.0819445 1 141 0.8715566 3 + 50 0.1099985 1 142 0.9007587 3 + 51 0.1335923 1 143 1.0173923 3 + 52 0.1518318 1 144 1.2276947 3 + 53 0.2708677 1 145 1.2470249 3 + 54 0.3474408 1 146 1.2511461 3 + 55 0.3740607 1 147 1.3469980 3 + 56 0.4859606 1 148 1.3875183 3 + 57 0.5358984 1 149 1.4518037 3 + 58 0.5404084 1 150 1.5016358 3 + 59 0.6762676 1 151 1.6130150 3 + 60 0.6965085 1 152 1.7015728 3 + 61 0.7357388 1 153 1.8190350 3 + 62 0.8389253 1 154 2.1311623 3 + 63 0.8614418 1 155 2.2993891 3 + 64 0.9263234 1 156 2.8410949 3 + 65 0.9411143 1 157 2.9194680 3 + 66 0.9910275 1 158 2.9401560 3 + 67 1.0143447 1 159 3.2975660 3 + 68 1.0644129 1 160 3.4864243 3 + 69 1.2180460 1 161 3.4900917 3 + 70 1.2636667 1 162 3.7792975 3 + 71 1.3247737 1 163 3.8435540 3 + 72 1.3349096 1 164 4.4683427 3 + 73 1.4045698 1 165 0.0916018 4 + 74 1.4861016 1 166 0.2122719 4 + 75 1.5802224 1 167 0.4339516 4 + 76 1.5899107 1 168 0.7005247 4 + 77 1.7228826 1 169 0.8715566 4 + 78 1.7577064 1 170 1.2276947 4 + 79 1.8396168 1 171 1.2511461 4 + 80 1.9603152 1 172 1.3154713 4 + 81 2.1136545 1 173 1.3469980 4 + 82 2.1483260 1 174 1.3875183 4 + 83 2.1761524 1 175 1.5016358 4 + 84 2.4844655 1 176 1.7015728 4 + 85 2.5094326 1 177 2.2993891 4 + 86 2.8920189 1 178 2.9194680 4 + 87 2.9215363 1 179 2.9348278 4 + 88 2.9388720 1 180 2.9401560 4 + 89 2.9554851 1 181 3.2975660 4 + 90 3.0730479 1 182 3.4900917 4 + 91 3.4705788 1 183 3.7792975 4 + 92 3.5686094 1 +------------------------------------------------------------------------ + -261.37549944234871 -31.948617839514611 -27.424194133528928 -20.689755398951966 -20.665057579634432 -20.665057045019093 -11.413678648402756 -11.397920733199173 -11.397920664967028 -4.1281825924080895 -2.7046201073004248 -1.5282380000310438 -1.5046264434248231 -1.5044541036647188 -0.86452380249956085 -0.80780232560077236 -0.80757654908424381 -0.72833770622889771 -0.66483361906425109 -0.64276938198623812 -0.62184036768065754 -0.60417217271707468 -0.34380768135136502 -27.424194133528495 -20.665057579633963 -11.397920733198696 -2.7046201073005376 -1.5044541036645251 -0.80780232560042786 -0.66483361906411020 -0.64276938198647993 -0.63190745874749832 -0.62184036768056494 -0.34380768135255180 -27.434628517663366 -20.689756409134176 -11.413680605765247 -2.7174964264855079 -1.5281390641902626 -0.82802617902532905 -0.66808834574628506 -0.66640755476369218 -0.62547251704435036 -0.60065185254918474 -0.48131265623351710 -0.66808834574626275 -0.62547251704420914 -0.48131265623323638 8.1944546301768229E-002 0.10999850965656061 0.13359226662967330 0.15183184693974883 0.27086774215904175 0.34744081702598734 0.37406065600814803 0.48596059150602722 0.53589835992306167 0.54040837801585040 0.67626764909968284 0.69650854390085570 0.73573881711433542 0.83892527766988012 0.86144181128588593 0.92632336896224066 0.94111426324130709 0.99102745646357127 1.0143447490028412 1.0644129170132417 1.2180460207052886 1.2636666726052053 1.3247736675637845 1.3349096057881302 1.4045697523348384 1.4861015617727689 1.5802223535972015 1.5899107374742254 1.7228825887470076 1.7577063669048854 1.8396168448111654 1.9603152281733471 2.1136545368027382 2.1483260221547389 2.1761523749178666 2.4844655036055041 2.5094326461188001 2.8920189199785935 2.9215363089270019 2.9388719891277297 2.9554850745242272 3.0730478824283765 3.4705787900886351 3.5686094114020279 3.5770501926833660 3.8377631444619329 3.8691431187045975 3.9942136237084651 4.2027705164866376 4.5208987101612550 0.10999850965802942 0.13359226663065935 0.13804489562372185 0.15183184693918114 0.37406065602986283 0.54040837804553787 0.67626764913080029 0.73573881711407463 0.77081993099842605 0.86144181128789887 0.92632336898053991 1.0143447490119075 1.2180460207108852 1.2636666726096557 1.2882661881263211 1.3247736675661594 1.4045697523378664 1.4462294143706680 1.4861015617780031 1.5899107376003749 1.7228825888069939 1.8396168448318877 2.1483260221555796 2.5094326461552385 2.9215363089270063 2.9388719891279123 3.0730478824288952 3.2291287391448624 3.4705787900916314 3.5686094114016842 3.8691431187058782 3.9566963189636049 4.2027705164860398 9.1601783552398175E-002 0.10453903305999461 0.14819243588997197 0.21227193639345460 0.43395164331267033 0.47674815869099718 0.65223921364888104 0.70052472182635095 0.77821446725009935 0.87155663461091792 0.90075869011969745 1.0173922950307095 1.2276947071483399 1.2470248648099338 1.2511461280094749 1.3469980426557528 1.3875183035407375 1.4518037030555231 1.5016357747899016 1.6130150116945605 1.7015727720245992 1.8190349619675550 2.1311622860132831 2.2993890636348371 2.8410948949409964 2.9194680474423915 2.9401559569322351 3.2975660307041159 3.4864243190097373 3.4900916921435243 3.7792975397609538 3.8435539592116306 4.4683427083743661 9.1601783552558144E-002 0.21227193639333311 0.43395164331245345 0.70052472182533998 0.87155663461051436 1.2276947071487638 1.2511461280097751 1.3154713393796653 1.3469980426553361 1.3875183035410565 1.5016357747891032 1.7015727720248961 2.2993890636352674 2.9194680474424022 2.9348277701718639 2.9401559569320512 3.2975660307042327 3.4900916921437468 3.7792975397611799 + @CHECKOUT-I, Total execution time (CPU/WALL): 82.97/ 12.46 seconds. +--executable xvtran finished with status 0 in 12.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613657 + PPPH 15035643 + PPHH 5333586 + PHPH 2753934 + PHHH 1956856 + HHHH 182821 + + TOTAL 35876497 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.05/ 3.01 seconds. +--executable xintprc finished with status 0 in 3.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.91/ 1.91 seconds. +--executable xfillfc finished with status 0 in 1.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00137 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98371 1.98352 1.98352 1.98352 1.98342 + 1.96562 1.96524 1.96524 1.96519 1.96474 1.95747 1.94193 1.94193 + 1.94150 1.94115 1.94115 1.94018 1.94018 1.93903 1.93443 1.93443 + 1.93428 1.93428 1.93115 1.91789 1.90165 1.90165 1.87961 1.87961 + 0.11985 0.11985 0.10690 0.10690 0.07853 0.07783 0.07460 0.07399 + 0.07399 0.06359 0.06359 0.02748 0.02606 0.02606 0.02569 0.02384 + 0.02252 0.02252 0.01977 0.01687 0.01687 0.01492 0.01215 0.01215 + 0.01174 0.01168 0.01145 0.01032 0.01032 0.00929 0.00876 0.00876 + 0.00829 0.00826 0.00819 0.00819 0.00801 0.00801 0.00792 0.00792 + 0.00760 0.00760 0.00719 0.00719 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00491 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00124 0.00124 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00006 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 339.92/ 15.90 seconds. +--executable xdens finished with status 0 in 15.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.26/ 4.20 seconds. +--executable xanti finished with status 0 in 4.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 67.63/ 3.17 seconds. +--executable xbcktrn finished with status 0 in 3.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9033932234 + C #2 z 0.0000000000 + C #3 x -2.4890823958 + C #3 z -1.4370723912 + C #4 z 1.4370723913 + O #5 y 3.4528145809 + O #5 z -0.0000000000 + O #6 x 2.9580947956 + O #6 z 1.7078568265 + O #7 z -1.7078568265 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4516966117 0.0000000000 + C #2 2 0.0000000000 1.4516966117 0.0000000000 + C #3 1 -1.2445411979 0.0000000000 -0.7185361956 + C #3 2 1.2445411979 0.0000000000 -0.7185361956 + C #4 0.0000000000 0.0000000000 1.4370723913 + O #5 1 0.0000000000 1.7264072905 -0.0000000000 + O #5 2 0.0000000000 -1.7264072905 -0.0000000000 + O #6 1 1.4790473978 0.0000000000 0.8539284133 + O #6 2 -1.4790473978 0.0000000000 0.8539284133 + O #7 0.0000000000 0.0000000000 -1.7078568265 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000008 + C #2 y -6.0619746537 + C #2 z -0.0000000002 + C #3 x -8.0137806889 + C #3 z -4.6267584386 + C #4 z 4.6267584382 + O #5 y -121.8259366867 + O #5 z 0.0000000000 + O #6 x -104.0517871744 + O #6 z -60.0743273349 + O #7 z 60.0743273347 + + + FE#1 0.0000000000 0.0000000000 0.0000000008 + C #2 1 0.0000000000 -3.0309873268 -0.0000000001 + C #2 2 0.0000000000 3.0309873268 -0.0000000001 + C #3 1 -4.0068903444 0.0000000000 -2.3133792193 + C #3 2 4.0068903444 0.0000000000 -2.3133792193 + C #4 0.0000000000 0.0000000000 4.6267584382 + O #5 1 0.0000000000 -60.9129683434 0.0000000000 + O #5 2 0.0000000000 60.9129683434 0.0000000000 + O #6 1 -52.0258935872 0.0000000000 -30.0371636674 + O #6 2 52.0258935872 0.0000000000 -30.0371636674 + O #7 0.0000000000 0.0000000000 60.0743273347 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000000 + C #2 y -1.5637664548 + C #2 z 0.0000000000 + C #3 x -1.2377226037 + C #3 z -0.7145994784 + C #4 z 0.7145994784 + O #5 y 1.5961781804 + O #5 z -0.0000000000 + O #6 x 1.3565400781 + O #6 z 0.7831987792 + O #7 z -0.7831987792 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.7818832274 0.0000000000 + C #2 2 0.0000000000 0.7818832274 0.0000000000 + C #3 1 -0.6188613019 0.0000000000 -0.3572997392 + C #3 2 0.6188613019 0.0000000000 -0.3572997392 + C #4 0.0000000000 0.0000000000 0.7145994784 + O #5 1 0.0000000000 0.7980890902 -0.0000000000 + O #5 2 0.0000000000 -0.7980890902 -0.0000000000 + O #6 1 0.6782700390 0.0000000000 0.3915993896 + O #6 2 -0.6782700390 0.0000000000 0.3915993896 + O #7 0.0000000000 0.0000000000 -0.7831987792 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.14 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000008 + C #2 y -7.8738152688 + C #2 z 0.0000000002 + C #3 x -4.2054799954 + C #3 z -2.4280350068 + C #4 z 2.4280350072 + O #5 y 71.4795436445 + O #5 z -0.0000000000 + O #6 x 60.9098458149 + O #6 z 35.1663158776 + O #7 z -35.1663158774 + + + FE#1 0.0000000000 0.0000000000 -0.0000000008 + C #2 1 0.0000000000 -3.9369076344 0.0000000001 + C #2 2 0.0000000000 3.9369076344 0.0000000001 + C #3 1 -2.1027399977 0.0000000000 -1.2140175034 + C #3 2 2.1027399977 0.0000000000 -1.2140175034 + C #4 0.0000000000 0.0000000000 2.4280350072 + O #5 1 0.0000000000 35.7397718223 -0.0000000000 + O #5 2 0.0000000000 -35.7397718223 -0.0000000000 + O #6 1 30.4549229074 0.0000000000 17.5831579388 + O #6 2 -30.4549229074 0.0000000000 17.5831579388 + O #7 0.0000000000 0.0000000000 -35.1663158774 + + + Evaluation of 2e integral derivatives required 91.98 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0001969814 + C #2 z -0.0000000000 + C #3 x 0.0000658096 + C #3 z 0.0000379952 + C #4 z -0.0000379952 + O #5 y -0.0002741464 + O #5 z 0.0000000000 + O #6 x -0.0001281522 + O #6 z -0.0000739887 + O #7 z 0.0000739887 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0000984907 -0.0000000000 + C #2 2 0.0000000000 -0.0000984907 -0.0000000000 + C #3 1 0.0000329048 0.0000000000 0.0000189976 + C #3 2 -0.0000329048 0.0000000000 0.0000189976 + C #4 0.0000000000 0.0000000000 -0.0000379952 + O #5 1 0.0000000000 -0.0001370732 0.0000000000 + O #5 2 0.0000000000 0.0001370732 0.0000000000 + O #6 1 -0.0000640761 0.0000000000 -0.0000369943 + O #6 2 0.0000640761 0.0000000000 -0.0000369943 + O #7 0.0000000000 0.0000000000 0.0000739887 + + + Molecular gradient norm 0.385E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 95.10/ 53.56 seconds. +--executable xvdint finished with status 0 in 53.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 10. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000193 + 0.000000000000000 0.000098490688155 -0.000000000000109 + 0.000000000000000 -0.000098490688155 -0.000000000000109 + 0.000032904821392 0.000000000000000 0.000018997607403 + -0.000032904821392 0.000000000000000 0.000018997607403 + 0.000000000000000 0.000000000000000 -0.000037995215240 + 0.000000000000000 -0.000137073194200 0.000000000000041 + 0.000000000000000 0.000137073194200 0.000000000000041 + -0.000064076078536 0.000000000000000 -0.000036994341553 + 0.000064076078536 0.000000000000000 -0.000036994341553 + 0.000000000000000 0.000000000000000 0.000073988683018 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457567858239157 -0.000098490688155 + [rFeCE] 3.459201484867985 -0.000037995215036 + [a90 ] 1.570796326794897 0.000000000000034 + [rFeCE] 3.459201484867985 -0.000037995215036 + [a120 ] 2.094395102393195 -0.000000000000847 + [dn90 ] -1.570796326794897 0.000000000000003 + [rFeCE] 3.459201484867985 -0.000037995215036 + [a120 ] 2.094395102393195 -0.000000000000847 + [d90 ] 1.570796326794897 -0.000000000000204 + [rFeCA] 3.457567858239157 -0.000098490688155 + [a90 ] 1.570796326794897 0.000000000000034 + [dn90 ] -1.570796326794897 0.000000000000003 + [rFeOA] 5.638871260585285 0.000137073194200 + [a90 ] 1.570796326794897 0.000000000000034 + [d90 ] 1.570796326794897 -0.000000000000204 + [rFeOA] 5.638871260585285 0.000137073194200 + [a90 ] 1.570796326794897 0.000000000000034 + [dn90 ] -1.570796326794897 0.000000000000003 + [rFeOE] 5.645867922426127 0.000073988682715 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.645867922426127 0.000073988682715 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] -0.000000000000000 0.000000000000000 + [rFeOE] 5.645867922426127 0.000073988682715 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] 0.000000000000000 0.000000000000000 + 9 -1 0 **** + Hessian from cycle 9 read. + BFGS update using last two gradients and previous step. + Optimization cycle 10. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.511927 0.227793 -1.440785 -0.232105 + rFeCE 0.227793 1.336100 -0.287713 -1.178462 + rFeOA -1.440785 -0.287713 1.599803 0.279018 + rFeOE -0.232105 -1.178462 0.279018 1.214755 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.188435 0.689856 0.373642 0.590748 + rFeCE 0.668238 -0.164500 -0.622505 0.372674 + rFeOA 0.178799 0.675444 -0.357527 -0.619662 + rFeOE 0.697124 -0.202025 0.587413 -0.357981 + The eigenvalues of the Hessian matrix: + 0.09395 0.11489 2.14616 3.30759 + Gradients along Hessian eigenvectors: + 0.00005 0.00002 -0.00001 -0.00027 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00037. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000984907 -0.0000662420 1.8296661067 1.8295998647 + rFeCE -0.0000379952 -0.0000992670 1.8305305847 1.8304313178 + rFeOA 0.0001370732 -0.0001012566 2.9839621516 2.9838608950 + rFeOE 0.0000739887 -0.0001198770 2.9876646256 2.9875447487 +-------------------------------------------------------------------------- + Minimum force: 0.000037995 / RMS force: 0.000094084 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263561936 0.0263561936 0.0307115964 + Rotational constants (in MHz): + 790.1389176677 790.1389176677 920.7106254442 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45744268 -0.00000000 + C 6 -2.99559391 0.00000000 -1.72950695 + C 6 0.00000000 -0.00000000 3.45901390 + C 6 2.99559391 -0.00000000 -1.72950695 + C 6 -0.00000000 3.45744268 0.00000000 + O 8 0.00000000 -5.63867991 -0.00000000 + O 8 -0.00000000 5.63867991 0.00000000 + O 8 -4.88926886 0.00000000 -2.82282069 + O 8 0.00000000 -0.00000000 5.64564139 + O 8 4.88926886 -0.00000000 -2.82282069 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82960 0.00000 + C [ 3] 1.83043 2.58803 0.00000 + C [ 4] 1.83043 2.58803 3.17040 0.00000 + C [ 5] 1.83043 2.58803 3.17040 3.17040 0.00000 + C [ 6] 1.82960 3.65920 2.58803 2.58803 2.58803 + O [ 7] 2.98386 1.15426 3.50056 3.50056 3.50056 + O [ 8] 2.98386 4.81346 3.50056 3.50056 3.50056 + O [ 9] 2.98754 3.50326 1.15711 4.21241 4.21241 + O [10] 2.98754 3.50326 4.21241 1.15711 4.21241 + O [11] 2.98754 3.50326 4.21241 4.21241 1.15711 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81346 0.00000 + O [ 8] 1.15426 5.96772 0.00000 + O [ 9] 3.50326 4.22242 4.22242 0.00000 + O [10] 3.50326 4.22242 4.22242 5.17458 0.00000 + O [11] 3.50326 4.22242 4.22242 5.17458 5.17458 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263561936 0.0307115964 0.0263561936 + Rotational constants (in MHz): + 790.1389176677 920.7106254442 790.1389176677 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.37/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.457442679004859 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 794.3158914717 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.77/ 0.12 SECONDS. + @TWOEL-I, 4283575 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298490 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6960291 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8577162 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33119518. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 48.46/ 18.71 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 49.30/ 18.85 seconds. +--executable xvmol finished with status 0 in 18.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.987628319906435 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.987400862051800 0.7726824604D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.987400861188689 0.1300846349D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.987400863728453 0.1814771865D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.987400864140909 0.2836496299D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.987400864205483 0.3012246869D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.987400864255505 0.5388734495D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.987400864246410 0.5728487914D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.987400864247320 0.2195052871D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.987400864244592 0.1394306471D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.987400864254141 0.1578262578D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.987400864244137 0.1150035098D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1825.987400864250503 0.1310457485D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000441 + E(SCF)= -1825.987400864265965 0.4299602629D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3755116897 -7112.3892599603 A1' A1 (1) + 2 2 -31.9486382715 -869.3666451124 A1' A1 (1) + 3 118 -27.4346466306 -746.5346879081 A2'' B2 (3) + 4 74 -27.4242141827 -746.2508065693 E' B1 (2) + 5 3 -27.4242141827 -746.2508065692 E' A1 (1) + 6 119 -20.6897534006 -562.9968122339 E B2 (3) + 7 4 -20.6897523904 -562.9967847461 E A1 (1) + 8 75 -20.6650498961 -562.3245957028 B1 (2) + 9 5 -20.6650498961 -562.3245957028 A1 (1) + 10 6 -20.6650493609 -562.3245811400 A1 (1) + 11 120 -11.4136691063 -310.5817260536 E B2 (3) + 12 7 -11.4136671487 -310.5816727834 E A1 (1) + 13 8 -11.3979096213 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18.4030899964 E' A1 (1) + 76 91 0.6763011541 18.4030899978 E' B1 (2) + 77 35 0.6965598600 18.9543574125 A1' A1 (1) + 78 168 0.7005421005 19.0627196851 E'' A2 (4) + 79 136 0.7005421005 19.0627196851 E'' B2 (3) + 80 36 0.7357421700 20.0205622716 E' A1 (1) + 81 92 0.7357421700 20.0205622716 E' B1 (2) + 82 93 0.7708308670 20.9753742587 A2' B1 (2) + 83 137 0.7782273216 21.1766420191 A2'' B2 (3) + 84 37 0.8389427478 22.8287927601 A1' A1 (1) + 85 38 0.8614553221 23.4413910515 E' A1 (1) + 86 94 0.8614553221 23.4413910516 E' B1 (2) + 87 138 0.8715635729 23.7164505398 E'' B2 (3) + 88 169 0.8715635729 23.7164505398 E'' A2 (4) + 89 139 0.9007853373 24.5116151750 A2'' B2 (3) + 90 39 0.9263381769 25.2069432897 E' A1 (1) + 91 95 0.9263381769 25.2069432902 E' B1 (2) + 92 40 0.9411622881 25.6103278619 A1' A1 (1) + 93 41 0.9910422728 26.9676312518 A1' A1 (1) + 94 42 1.0143545370 27.6019902100 E' A1 (1) + 95 96 1.0143545370 27.6019902101 E' B1 (2) + 96 140 1.0173972814 27.6847874930 A2'' B2 (3) + 97 43 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1.4462549918 39.3545990765 A2' B1 (2) + 119 146 1.4518130910 39.5058426450 A2'' B2 (3) + 120 49 1.4861064933 40.4390135619 E' A1 (1) + 121 103 1.4861064933 40.4390135621 E' B1 (2) + 122 147 1.5016234680 40.8612519101 E'' B2 (3) + 123 175 1.5016234680 40.8612519101 E'' A2 (4) + 124 50 1.5802573165 43.0009877099 A1' A1 (1) + 125 51 1.5899013748 43.2634158776 E' A1 (1) + 126 104 1.5899013749 43.2634158817 E' B1 (2) + 127 148 1.6130709670 43.8938925345 A2'' B2 (3) + 128 149 1.7016580411 46.3044693716 E'' B2 (3) + 129 176 1.7016580411 46.3044693717 E'' A2 (4) + 130 52 1.7229918101 46.8849907392 E' A1 (1) + 131 105 1.7229918102 46.8849907415 E' B1 (2) + 132 53 1.7577638536 47.8311861463 A1' A1 (1) + 133 150 1.8191520329 49.5016434312 A2'' B2 (3) + 134 54 1.8396744463 50.0600866895 E' A1 (1) + 135 106 1.8396744463 50.0600866907 E' B1 (2) + 136 55 1.9603058878 53.3426350935 A1' A1 (1) + 137 56 2.1136803452 57.5161662590 A1' A1 (1) + 138 151 2.1311775365 57.9922890404 A2'' B2 (3) + 139 57 2.1484061002 58.4611020910 E' A1 (1) + 140 107 2.1484061002 58.4611020911 E' B1 (2) + 141 58 2.1762342346 59.2183441247 A1' A1 (1) + 142 152 2.2994802991 62.5720400387 E'' B2 (3) + 143 177 2.2994802991 62.5720400387 E'' A2 (4) + 144 59 2.4845343525 67.6076168366 A1' A1 (1) + 145 60 2.5095395461 68.2880427454 E' A1 (1) + 146 108 2.5095395461 68.2880427469 E' B1 (2) + 147 153 2.8411938597 77.3128154288 A2'' B2 (3) + 148 61 2.8921591315 78.6996509815 A1' A1 (1) + 149 178 2.9194749450 79.4429520540 E'' A2 (4) + 150 154 2.9194749450 79.4429520540 E'' B2 (3) + 151 109 2.9215450026 79.4992811865 E' B1 (2) + 152 62 2.9215450026 79.4992811865 E' A1 (1) + 153 179 2.9348350486 79.8609217234 A1'' A2 (4) + 154 110 2.9388811766 79.9710224643 E' B1 (2) + 155 63 2.9388811766 79.9710224643 E' A1 (1) + 156 155 2.9401644083 80.0059409732 E'' B2 (3) + 157 180 2.9401644083 80.0059409732 E'' A2 (4) + 158 64 2.9555086830 80.4234799164 A1' A1 (1) + 159 65 3.0731018141 83.6233516906 E' A1 (1) + 160 111 3.0731018141 83.6233516908 E' B1 (2) + 161 112 3.2291356042 87.8692469767 A2' B1 (2) + 162 181 3.2975708086 89.7314635608 E'' A2 (4) + 163 156 3.2975708086 89.7314635608 E'' B2 (3) + 164 66 3.4706484175 94.4411447350 E' A1 (1) + 165 113 3.4706484175 94.4411447351 E' B1 (2) + 166 157 3.4864935904 94.8723138099 A2'' B2 (3) + 167 182 3.4901516401 94.9718544033 E'' A2 (4) + 168 158 3.4901516401 94.9718544033 E'' B2 (3) + 169 67 3.5687082881 97.1094894711 E' A1 (1) + 170 114 3.5687082881 97.1094894712 E' B1 (2) + 171 68 3.5771470828 97.3391207492 A1' A1 (1) + 172 183 3.7794184933 102.8432056514 E'' A2 (4) + 173 159 3.7794184933 102.8432056515 E'' B2 (3) + 174 69 3.8378169453 104.4323083162 A1' A1 (1) + 175 160 3.8436226356 104.5902891829 A2'' B2 (3) + 176 70 3.8692114146 105.2865952583 E' A1 (1) + 177 115 3.8692114146 105.2865952583 E' B1 (2) + 178 116 3.9568462063 107.6712591748 A2' B1 (2) + 179 71 3.9942787062 108.6898492796 A1' A1 (1) + 180 72 4.2028959699 114.3666136275 E' A1 (1) + 181 117 4.2028959699 114.3666136277 E' B1 (2) + 182 161 4.4684919770 121.5938484069 A2'' B2 (3) + 183 73 4.5210965337 123.0252911675 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 40.85/ 3.11 seconds. +--executable xvscf finished with status 0 in 3.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283575 AO integrals were read. + 2613345 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960291 AO integrals were read. + 4784101 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298490 AO integrals were read. + 9139003 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577162 AO integrals were read. + 6546457 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5282615 1 83 0.1518468 2 + 2 -1.5046357 1 84 0.3740640 2 + 3 -1.5044633 1 85 0.5404150 2 + 4 -0.8645340 1 86 0.6763012 2 + 5 -0.8078006 1 87 0.7357422 2 + 6 -0.8075768 1 88 0.7708309 2 + 7 -0.7283500 1 89 0.8614553 2 + 8 -0.6648494 1 90 0.9263382 2 + 9 -0.6427795 1 91 1.0143545 2 + 10 -0.6218485 1 92 1.2180572 2 + 11 -0.6041858 1 93 1.2636718 2 + 12 -0.3438192 1 94 1.2882723 2 + 13 -1.5044633 2 95 1.3247857 2 + 14 -0.8078006 2 96 1.4045977 2 + 15 -0.6648494 2 97 1.4462550 2 + 16 -0.6427795 2 98 1.4861065 2 + 17 -0.6319124 2 99 1.5899014 2 + 18 -0.6218485 2 100 1.7229918 2 + 19 -0.3438192 2 101 1.8396744 2 + 20 -1.5281625 3 102 2.1484061 2 + 21 -0.8280275 3 103 2.5095395 2 + 22 -0.6681075 3 104 2.9215450 2 + 23 -0.6664183 3 105 2.9388812 2 + 24 -0.6254793 3 106 3.0731018 2 + 25 -0.6006490 3 107 3.2291356 2 + 26 -0.4813221 3 108 3.4706484 2 + 27 -0.6681075 4 109 3.5687083 2 + 28 -0.6254793 4 110 3.8692114 2 + 29 -0.4813221 4 111 3.9568462 2 + 30 0.0819432 1 112 4.2028960 2 + 31 0.1100069 1 113 0.0916178 3 + 32 0.1336083 1 114 0.1045449 3 + 33 0.1518468 1 115 0.1482018 3 + 34 0.2708667 1 116 0.2122954 3 + 35 0.3474555 1 117 0.4339319 3 + 36 0.3740640 1 118 0.4767468 3 + 37 0.4859754 1 119 0.6522776 3 + 38 0.5358844 1 120 0.7005421 3 + 39 0.5404150 1 121 0.7782273 3 + 40 0.6763012 1 122 0.8715636 3 + 41 0.6965599 1 123 0.9007853 3 + 42 0.7357422 1 124 1.0173973 3 + 43 0.8389427 1 125 1.2277020 3 + 44 0.8614553 1 126 1.2470274 3 + 45 0.9263382 1 127 1.2511443 3 + 46 0.9411623 1 128 1.3470106 3 + 47 0.9910423 1 129 1.3875406 3 + 48 1.0143545 1 130 1.4518131 3 + 49 1.0644218 1 131 1.5016235 3 + 50 1.2180572 1 132 1.6130710 3 + 51 1.2636718 1 133 1.7016580 3 + 52 1.3247857 1 134 1.8191520 3 + 53 1.3349620 1 135 2.1311775 3 + 54 1.4045977 1 136 2.2994803 3 + 55 1.4861065 1 137 2.8411939 3 + 56 1.5802573 1 138 2.9194749 3 + 57 1.5899014 1 139 2.9401644 3 + 58 1.7229918 1 140 3.2975708 3 + 59 1.7577639 1 141 3.4864936 3 + 60 1.8396744 1 142 3.4901516 3 + 61 1.9603059 1 143 3.7794185 3 + 62 2.1136803 1 144 3.8436226 3 + 63 2.1484061 1 145 4.4684920 3 + 64 2.1762342 1 146 0.0916178 4 + 65 2.4845344 1 147 0.2122954 4 + 66 2.5095395 1 148 0.4339319 4 + 67 2.8921591 1 149 0.7005421 4 + 68 2.9215450 1 150 0.8715636 4 + 69 2.9388812 1 151 1.2277020 4 + 70 2.9555087 1 152 1.2511443 4 + 71 3.0731018 1 153 1.3154712 4 + 72 3.4706484 1 154 1.3470106 4 + 73 3.5687083 1 155 1.3875406 4 + 74 3.5771471 1 156 1.5016235 4 + 75 3.8378169 1 157 1.7016580 4 + 76 3.8692114 1 158 2.2994803 4 + 77 3.9942787 1 159 2.9194749 4 + 78 4.2028960 1 160 2.9348350 4 + 79 4.5210965 1 161 2.9401644 4 + 80 0.1100069 2 162 3.2975708 4 + 81 0.1336083 2 163 3.4901516 4 + 82 0.1380601 2 164 3.7794185 4 +------------------------------------------------------------------------ + -1.5282614707212367 -1.5046356921405999 -1.5044632879072914 -0.86453395405014033 -0.80780057532909455 -0.80757675882625313 -0.72834999283795188 -0.66484940984515206 -0.64277952172631259 -0.62184854416435786 -0.60418578593716310 -0.34381922470543891 -1.5044632879075877 -0.80780057532927074 -0.66484940984517604 -0.64277952172616082 -0.63191241427205969 -0.62184854416441804 -0.34381922470484388 -1.5281625012023852 -0.82802746338888089 -0.66810747742901633 -0.66641833594550581 -0.62547927276272208 -0.60064901396038506 -0.48132208913263930 -0.66810747742903331 -0.62547927276290727 -0.48132208913302116 8.1943191459142528E-002 0.11000688109381730 0.13360831233577339 0.15184676083991694 0.27086674621513740 0.34745547153461387 0.37406398088604342 0.48597536152934934 0.53588443846525569 0.54041500940236264 0.67630115403828561 0.69655986003524817 0.73574217000550324 0.83894274776501609 0.86145532209674425 0.92633817689977316 0.94116228805547630 0.99104227283714941 1.0143545370047837 1.0644217519753605 1.2180572349051995 1.2636717745084780 1.3247857104175429 1.3349619587840529 1.4045977485433998 1.4861064932802561 1.5802573164976597 1.5899013747912742 1.7229918100832782 1.7577638535750717 1.8396744463006485 1.9603058877759088 2.1136803452258452 2.1484061001840380 2.1762342345549843 2.4845343525104031 2.5095395460636021 2.8921591315148572 2.9215450026128997 2.9388811766296192 2.9555086830468347 3.0731018140958080 3.4706484174926784 3.5687082881297787 3.5771470828332230 3.8378169452510495 3.8692114145986700 3.9942787061541245 4.2028959699078339 4.5210965337205069 0.11000688109688514 0.13360831233699180 0.13806005147983577 0.15184676084034826 0.37406398092042936 0.54041500943457765 0.67630115408980040 0.73574217000631847 0.77083086700803982 0.86145532209820264 0.92633817691767006 1.0143545370111344 1.2180572349083223 1.2636717745111112 1.2882722744915558 1.3247857104195941 1.4045977485529932 1.4462549918177512 1.4861064932896959 1.5899013749424780 1.7229918101661164 1.8396744463470227 2.1484061001882644 2.5095395461199939 2.9215450026128260 2.9388811766293284 3.0731018141035555 3.2291356042088144 3.4706484174971108 3.5687082881334464 3.8692114145992171 3.9568462063136973 4.2028959699169981 9.1617826494868743E-002 0.10454488150594421 0.14820176290178907 0.21229540127328661 0.43393192669596353 0.47674676129846932 0.65227757647261753 0.70054210052132682 0.77822732155168117 0.87156357290409847 0.90078533732399468 1.0173972813519474 1.2277019842968204 1.2470274408180149 1.2511443433842604 1.3470105553145604 1.3875406221804336 1.4518130910239055 1.5016234679969833 1.6130709670037893 1.7016580410844888 1.8191520329389306 2.1311775365452399 2.2994802990698386 2.8411938596542057 2.9194749449587589 2.9401644082961100 3.2975708085750441 3.4864935903954213 3.4901516401132917 3.7794184933447461 3.8436226356228627 4.4684919770340281 9.1617826494660007E-002 0.21229540127317997 0.43393192669793990 0.70054210052059784 0.87156357290665754 1.2277019842965704 1.2511443433839227 1.3154711783083108 1.3470105553159255 1.3875406221805464 1.5016234679976888 1.7016580410848174 2.2994802990700522 2.9194749449587105 2.9348350486079009 2.9401644082963565 3.2975708085745925 3.4901516401132637 3.7794184933442487 + @CHECKOUT-I, Total execution time (CPU/WALL): 63.66/ 9.51 seconds. +--executable xvtran finished with status 0 in 9.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613747 + PPPH 9060460 + PPHH 1937057 + PHPH 1013596 + PHHH 433392 + HHHH 24654 + + TOTAL 23082906 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.987400864266 a.u. + E2(AA) = -0.337024335734 a.u. + E2(AB) = -1.486095751419 a.u. + E2(TOT) = -2.160144422886 a.u. + Total MP2 energy = -1828.147545287152 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 83 83]-0.07475 [ 12 12 33 33]-0.07475 [ 26 26 113 113]-0.07072 +[ 29 29 146 146]-0.07072 [ 29 26 146 113]-0.06072 [ 26 29 113 146]-0.06072 +[ 26 19 113 83]-0.05876 [ 19 26 83 113]-0.05876 [ 29 12 146 33]-0.05876 +[ 12 29 33 146]-0.05876 [ 29 19 146 83]-0.05425 [ 19 29 83 146]-0.05425 +[ 26 12 113 33]-0.05425 [ 12 26 33 113]-0.05425 [ 19 12 83 33]-0.05188 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7591398638. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.82/ 2.23 seconds. +--executable xintprc finished with status 0 in 2.25 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.160144422886 a.u. + The total correlation energy is -1.700602549254 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13329678E+00. + Largest element of DIIS residual : -0.13329678E+00. + The total correlation energy is -2.130465395645 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13754471E+00. + Largest element of DIIS residual : -0.42697767E-01. + The total correlation energy is -1.940803135790 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52698217E-01. + Largest element of DIIS residual : -0.21591135E-01. + The total correlation energy is -1.945836965258 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18209111E-01. + Largest element of DIIS residual : -0.10774601E-01. + The total correlation energy is -1.971885945472 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55186663E-02. + Largest element of DIIS residual : -0.52448397E-02. + The total correlation energy is -1.972631543917 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43893479E-02. + Largest element of DIIS residual : -0.29334312E-02. + The total correlation energy is -1.972147240572 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18203485E-02. + Largest element of DIIS residual : -0.94944246E-03. + The total correlation energy is -1.973432708618 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66927833E-03. + Largest element of DIIS residual : 0.24924244E-03. + The total correlation energy is -1.973068133579 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18342454E-03. + Largest element of DIIS residual : 0.17000024E-03. + The total correlation energy is -1.972987092447 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13386661E-03. + Largest element of DIIS residual : -0.77122224E-04. + The total correlation energy is -1.973060464464 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64265431E-04. + Largest element of DIIS residual : 0.46825541E-04. + The total correlation energy is -1.973029092676 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31053626E-04. + Largest element of DIIS residual : 0.20719914E-04. + The total correlation energy is -1.973047852359 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16805924E-04. + Largest element of DIIS residual : -0.12394689E-04. + The total correlation energy is -1.973051220501 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94464447E-05. + Largest element of DIIS residual : 0.58009695E-05. + The total correlation energy is -1.973048591510 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.60976975E-05. + Largest element of DIIS residual : 0.24173530E-05. + The total correlation energy is -1.973050176574 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18335643E-05. + Largest element of DIIS residual : -0.19098727E-05. + The total correlation energy is -1.973051237512 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15780442E-05. + Largest element of DIIS residual : -0.12008708E-05. + The total correlation energy is -1.973050721417 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.88446625E-06. + Largest element of DIIS residual : -0.90186843E-06. + The total correlation energy is -1.973051339930 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.52571896E-06. + Largest element of DIIS residual : -0.42160654E-06. + The total correlation energy is -1.973051270954 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33860190E-06. + Largest element of DIIS residual : -0.28996790E-06. + The total correlation energy is -1.973051352145 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17105574E-06. + Largest element of DIIS residual : -0.12289278E-06. + The total correlation energy is -1.973051413740 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75168387E-07. + Largest element of DIIS residual : -0.69222085E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.973051421770 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13390 [ 29 146 ]-0.13065 [ 26 113 ]-0.13065 +[ 11 35 ] 0.07827 [ 27 146 ]-0.07030 [ 22 113 ]-0.07030 +[ 17 82 ] 0.05106 [ 11 38 ] 0.04745 [ 16 83 ]-0.03819 +[ 9 33 ]-0.03819 [ 8 32 ]-0.03797 [ 15 81 ]-0.03797 +[ 28 147 ] 0.03689 [ 24 116 ] 0.03689 [ 23 115 ]-0.03208 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3173118496. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06094 [ 29 29 146 146]-0.06094 [ 19 19 83 83]-0.05362 +[ 12 12 33 33]-0.05362 [ 29 26 146 113]-0.04167 [ 26 29 113 146]-0.04167 +[ 26 11 113 34] 0.04008 [ 11 26 34 113] 0.04008 [ 29 11 146 34] 0.04008 +[ 11 29 34 146] 0.04008 [ 26 19 113 83]-0.03528 [ 19 26 83 113]-0.03528 +[ 29 12 146 33]-0.03528 [ 12 29 33 146]-0.03528 [ 19 19 83 80]-0.03320 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7374960822. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.160144422886 -1828.147545287152 DIIS + 1 -1.700602549254 -1827.688003413520 DIIS + 2 -2.130465395645 -1828.117866259911 DIIS + 3 -1.940803135790 -1827.928204000056 DIIS + 4 -1.945836965258 -1827.933237829524 DIIS + 5 -1.971885945472 -1827.959286809738 DIIS + 6 -1.972631543917 -1827.960032408183 DIIS + 7 -1.972147240572 -1827.959548104838 DIIS + 8 -1.973432708618 -1827.960833572884 DIIS + 9 -1.973068133579 -1827.960468997845 DIIS + 10 -1.972987092447 -1827.960387956713 DIIS + 11 -1.973060464464 -1827.960461328730 DIIS + 12 -1.973029092676 -1827.960429956942 DIIS + 13 -1.973047852359 -1827.960448716625 DIIS + 14 -1.973051220501 -1827.960452084767 DIIS + 15 -1.973048591510 -1827.960449455776 DIIS + 16 -1.973050176574 -1827.960451040841 DIIS + 17 -1.973051237512 -1827.960452101778 DIIS + 18 -1.973050721417 -1827.960451585683 DIIS + 19 -1.973051339930 -1827.960452204196 DIIS + 20 -1.973051270954 -1827.960452135220 DIIS + 21 -1.973051352145 -1827.960452216411 DIIS + 22 -1.973051421770 -1827.960452286036 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960452286036 + E(CCSD + T(CCSD)) = -1828.117260581475 + E(CCSD(T)) = -1828.078580112480 + @CHECKOUT-I, Total execution time (CPU/WALL): 33017.69/ 1042.87 seconds. +--executable xvcc finished with status 0 in 1042.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77742146E-01. + Largest element of DIIS residual : 0.77742146E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.72457879E-01. + Largest element of DIIS residual : 0.10219970E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11130775E-01. + Largest element of DIIS residual : 0.27652117E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23657366E-02. + Largest element of DIIS residual : -0.17836994E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14602149E-02. + Largest element of DIIS residual : 0.79117621E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.77365561E-03. + Largest element of DIIS residual : 0.56792626E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.39025618E-03. + Largest element of DIIS residual : 0.30930769E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20717972E-03. + Largest element of DIIS residual : 0.12629549E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11825616E-03. + Largest element of DIIS residual : 0.87120279E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34373791E-04. + Largest element of DIIS residual : 0.21682058E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27163634E-04. + Largest element of DIIS residual : 0.10570667E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10648626E-04. + Largest element of DIIS residual : 0.46615516E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.45534542E-05. + Largest element of DIIS residual : 0.25191050E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24144130E-05. + Largest element of DIIS residual : -0.17632700E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13982061E-05. + Largest element of DIIS residual : 0.11214422E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.85395837E-06. + Largest element of DIIS residual : 0.56064541E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.37368090E-06. + Largest element of DIIS residual : 0.36987020E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32856405E-06. + Largest element of DIIS residual : 0.23920535E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11667440E-06. + Largest element of DIIS residual : -0.66223099E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1397.07/ 46.91 seconds. +--executable xlambda finished with status 0 in 46.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.987400864265965 0.0000000000D+00 + + + calling reload -8936674426218 -8936674426401 -8936674387795 -8936674354306 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000441 + E(SCF)= -1825.987400864265965 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3755116897 -7112.3892599603 A1' A1 (1) + 2 2 -31.9486382715 -869.3666451124 A1' A1 (1) + 3 118 -27.4346466306 -746.5346879081 A2'' B2 (3) + 4 74 -27.4242141827 -746.2508065693 E' B1 (2) + 5 3 -27.4242141827 -746.2508065692 E' A1 (1) + 6 119 -20.6897534006 -562.9968122339 E B2 (3) + 7 4 -20.6897523904 -562.9967847461 E A1 (1) + 8 75 -20.6650498961 -562.3245957028 B1 (2) + 9 5 -20.6650498961 -562.3245957028 A1 (1) + 10 6 -20.6650493609 -562.3245811400 A1 (1) + 11 120 -11.4136691063 -310.5817260536 E B2 (3) + 12 7 -11.4136671487 -310.5816727834 E A1 (1) + 13 8 -11.3979096213 -310.1528886639 A1 (1) + 14 76 -11.3979096213 -310.1528886639 B1 (2) + 15 9 -11.3979095534 -310.1528868162 A1 (1) + 16 10 -4.1282034591 -112.3341270790 A1' A1 (1) + 17 121 -2.7175163648 -73.9473796971 A2'' B2 (3) + 18 11 -2.7046418756 -73.5970470374 E' A1 (1) + 19 77 -2.7046418756 -73.5970470374 E' B1 (2) + 20 12 -1.5282614707 -41.5861088152 A1' A1 (1) + 21 122 -1.5281625012 -41.5834157177 A2'' B2 (3) + 22 13 -1.5046356921 -40.9432186962 A1' A1 (1) + 23 78 -1.5044632879 -40.9385273385 E' B1 (2) + 24 14 -1.5044632879 -40.9385273385 E' A1 (1) + 25 15 -0.8645339541 -23.5251648860 A1' A1 (1) + 26 123 -0.8280274634 -22.5317727720 A2'' B2 (3) + 27 79 -0.8078005753 -21.9813711660 E' B1 (2) + 28 16 -0.8078005753 -21.9813711660 E' A1 (1) + 29 17 -0.8075767588 -21.9752808094 A1' A1 (1) + 30 18 -0.7283499928 -19.8194109045 A1' A1 (1) + 31 162 -0.6681074774 -18.1801287207 E'' A2 (4) + 32 124 -0.6681074774 -18.1801287207 E'' B2 (3) + 33 125 -0.6664183359 -18.1341648442 A2'' B2 (3) + 34 80 -0.6648494098 -18.0914721946 E' B1 (2) + 35 19 -0.6648494098 -18.0914721946 E' A1 (1) + 36 20 -0.6427795217 -17.4909200074 E' A1 (1) + 37 81 -0.6427795217 -17.4909200074 E' B1 (2) + 38 82 -0.6319124143 -17.1952109800 A2' B1 (2) + 39 163 -0.6254792728 -17.0201562999 E'' A2 (4) + 40 126 -0.6254792728 -17.0201562999 E'' B2 (3) + 41 83 -0.6218485442 -16.9213591520 E' B1 (2) + 42 21 -0.6218485442 -16.9213591520 E' A1 (1) + 43 22 -0.6041857859 -16.4407310660 A1' A1 (1) + 44 127 -0.6006490140 -16.3444906077 A2'' B2 (3) + 45 164 -0.4813220891 -13.0974399063 E'' A2 (4) + 46 128 -0.4813220891 -13.0974399063 E'' B2 (3) + 47 23 -0.3438192247 -9.3557967438 E' A1 (1) + 48 84 -0.3438192247 -9.3557967437 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819431915 2.2297875998 A1' A1 (1) + 50 165 0.0916178265 2.4930478030 E'' A2 (4) + 51 129 0.0916178265 2.4930478030 E'' B2 (3) + 52 130 0.1045448815 2.8448108532 A2'' B2 (3) + 53 25 0.1100068811 2.9934394181 E' A1 (1) + 54 85 0.1100068811 2.9934394182 E' B1 (2) + 55 26 0.1336083123 3.6356670124 E' A1 (1) + 56 86 0.1336083123 3.6356670124 E' B1 (2) + 57 87 0.1380600515 3.7568049930 A2' B1 (2) + 58 131 0.1482017629 4.0327749909 A2'' B2 (3) + 59 27 0.1518467608 4.1319604273 E' A1 (1) + 60 88 0.1518467608 4.1319604273 E' B1 (2) + 61 166 0.2122954013 5.7768515581 E'' A2 (4) + 62 132 0.2122954013 5.7768515581 E'' B2 (3) + 63 28 0.2708667462 7.3706588816 A1' A1 (1) + 64 29 0.3474554715 9.4547440504 A1' A1 (1) + 65 30 0.3740639809 10.1787984000 E' A1 (1) + 66 89 0.3740639809 10.1787984010 E' B1 (2) + 67 133 0.4339319267 11.8078880268 E'' B2 (3) + 68 167 0.4339319267 11.8078880269 E'' A2 (4) + 69 134 0.4767467613 12.9729389064 A2'' B2 (3) + 70 31 0.4859753615 13.2240618855 A1' A1 (1) + 71 32 0.5358844385 14.5821569132 A1' A1 (1) + 72 33 0.5404150094 14.7054400160 E' A1 (1) + 73 90 0.5404150094 14.7054400168 E' B1 (2) + 74 135 0.6522775765 17.7493752166 A2'' B2 (3) + 75 34 0.6763011540 18.4030899964 E' A1 (1) + 76 91 0.6763011541 18.4030899978 E' B1 (2) + 77 35 0.6965598600 18.9543574125 A1' A1 (1) + 78 168 0.7005421005 19.0627196851 E'' A2 (4) + 79 136 0.7005421005 19.0627196851 E'' B2 (3) + 80 36 0.7357421700 20.0205622716 E' A1 (1) + 81 92 0.7357421700 20.0205622716 E' B1 (2) + 82 93 0.7708308670 20.9753742587 A2' B1 (2) + 83 137 0.7782273216 21.1766420191 A2'' B2 (3) + 84 37 0.8389427478 22.8287927601 A1' A1 (1) + 85 38 0.8614553221 23.4413910515 E' A1 (1) + 86 94 0.8614553221 23.4413910516 E' B1 (2) + 87 138 0.8715635729 23.7164505398 E'' B2 (3) + 88 169 0.8715635729 23.7164505398 E'' A2 (4) + 89 139 0.9007853373 24.5116151750 A2'' B2 (3) + 90 39 0.9263381769 25.2069432897 E' A1 (1) + 91 95 0.9263381769 25.2069432902 E' B1 (2) + 92 40 0.9411622881 25.6103278619 A1' A1 (1) + 93 41 0.9910422728 26.9676312518 A1' A1 (1) + 94 42 1.0143545370 27.6019902100 E' A1 (1) + 95 96 1.0143545370 27.6019902101 E' B1 (2) + 96 140 1.0173972814 27.6847874930 A2'' B2 (3) + 97 43 1.0644217520 28.9643883923 A1' A1 (1) + 98 44 1.2180572349 33.1450224221 E' A1 (1) + 99 97 1.2180572349 33.1450224222 E' B1 (2) + 100 170 1.2277019843 33.4074693956 E'' A2 (4) + 101 141 1.2277019843 33.4074693956 E'' B2 (3) + 102 142 1.2470274408 33.9333418024 A2'' B2 (3) + 103 171 1.2511443434 34.0453684166 E'' A2 (4) + 104 143 1.2511443434 34.0453684166 E'' B2 (3) + 105 45 1.2636717745 34.3862571479 E' A1 (1) + 106 98 1.2636717745 34.3862571480 E' B1 (2) + 107 99 1.2882722745 35.0556707848 A2' B1 (2) + 108 172 1.3154711783 35.7957905846 A1'' A2 (4) + 109 46 1.3247857104 36.0492518890 E' A1 (1) + 110 100 1.3247857104 36.0492518891 E' B1 (2) + 111 47 1.3349619588 36.3261616849 A1' A1 (1) + 112 144 1.3470105553 36.6540206645 E'' B2 (3) + 113 173 1.3470105553 36.6540206645 E'' A2 (4) + 114 145 1.3875406222 37.7568998532 E'' B2 (3) + 115 174 1.3875406222 37.7568998532 E'' A2 (4) + 116 48 1.4045977485 38.2210478584 E' A1 (1) + 117 101 1.4045977486 38.2210478587 E' B1 (2) + 118 102 1.4462549918 39.3545990765 A2' B1 (2) + 119 146 1.4518130910 39.5058426450 A2'' B2 (3) + 120 49 1.4861064933 40.4390135619 E' A1 (1) + 121 103 1.4861064933 40.4390135621 E' B1 (2) + 122 147 1.5016234680 40.8612519101 E'' B2 (3) + 123 175 1.5016234680 40.8612519101 E'' A2 (4) + 124 50 1.5802573165 43.0009877099 A1' A1 (1) + 125 51 1.5899013748 43.2634158776 E' A1 (1) + 126 104 1.5899013749 43.2634158817 E' B1 (2) + 127 148 1.6130709670 43.8938925345 A2'' B2 (3) + 128 149 1.7016580411 46.3044693716 E'' B2 (3) + 129 176 1.7016580411 46.3044693717 E'' A2 (4) + 130 52 1.7229918101 46.8849907392 E' A1 (1) + 131 105 1.7229918102 46.8849907415 E' B1 (2) + 132 53 1.7577638536 47.8311861463 A1' A1 (1) + 133 150 1.8191520329 49.5016434312 A2'' B2 (3) + 134 54 1.8396744463 50.0600866895 E' A1 (1) + 135 106 1.8396744463 50.0600866907 E' B1 (2) + 136 55 1.9603058878 53.3426350935 A1' A1 (1) + 137 56 2.1136803452 57.5161662590 A1' A1 (1) + 138 151 2.1311775365 57.9922890404 A2'' B2 (3) + 139 57 2.1484061002 58.4611020910 E' A1 (1) + 140 107 2.1484061002 58.4611020911 E' B1 (2) + 141 58 2.1762342346 59.2183441247 A1' A1 (1) + 142 152 2.2994802991 62.5720400387 E'' B2 (3) + 143 177 2.2994802991 62.5720400387 E'' A2 (4) + 144 59 2.4845343525 67.6076168366 A1' A1 (1) + 145 60 2.5095395461 68.2880427454 E' A1 (1) + 146 108 2.5095395461 68.2880427469 E' B1 (2) + 147 153 2.8411938597 77.3128154288 A2'' B2 (3) + 148 61 2.8921591315 78.6996509815 A1' A1 (1) + 149 178 2.9194749450 79.4429520540 E'' A2 (4) + 150 154 2.9194749450 79.4429520540 E'' B2 (3) + 151 109 2.9215450026 79.4992811865 E' B1 (2) + 152 62 2.9215450026 79.4992811865 E' A1 (1) + 153 179 2.9348350486 79.8609217234 A1'' A2 (4) + 154 110 2.9388811766 79.9710224643 E' B1 (2) + 155 63 2.9388811766 79.9710224643 E' A1 (1) + 156 155 2.9401644083 80.0059409732 E'' B2 (3) + 157 180 2.9401644083 80.0059409732 E'' A2 (4) + 158 64 2.9555086830 80.4234799164 A1' A1 (1) + 159 65 3.0731018141 83.6233516906 E' A1 (1) + 160 111 3.0731018141 83.6233516908 E' B1 (2) + 161 112 3.2291356042 87.8692469767 A2' B1 (2) + 162 181 3.2975708086 89.7314635608 E'' A2 (4) + 163 156 3.2975708086 89.7314635608 E'' B2 (3) + 164 66 3.4706484175 94.4411447350 E' A1 (1) + 165 113 3.4706484175 94.4411447351 E' B1 (2) + 166 157 3.4864935904 94.8723138099 A2'' B2 (3) + 167 182 3.4901516401 94.9718544033 E'' A2 (4) + 168 158 3.4901516401 94.9718544033 E'' B2 (3) + 169 67 3.5687082881 97.1094894711 E' A1 (1) + 170 114 3.5687082881 97.1094894712 E' B1 (2) + 171 68 3.5771470828 97.3391207492 A1' A1 (1) + 172 183 3.7794184933 102.8432056514 E'' A2 (4) + 173 159 3.7794184933 102.8432056515 E'' B2 (3) + 174 69 3.8378169453 104.4323083162 A1' A1 (1) + 175 160 3.8436226356 104.5902891829 A2'' B2 (3) + 176 70 3.8692114146 105.2865952583 E' A1 (1) + 177 115 3.8692114146 105.2865952583 E' B1 (2) + 178 116 3.9568462063 107.6712591748 A2' B1 (2) + 179 71 3.9942787062 108.6898492796 A1' A1 (1) + 180 72 4.2028959699 114.3666136275 E' A1 (1) + 181 117 4.2028959699 114.3666136277 E' B1 (2) + 182 161 4.4684919770 121.5938484069 A2'' B2 (3) + 183 73 4.5210965337 123.0252911675 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.88/ 0.67 seconds. +--executable xvscf finished with status 0 in 0.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283575 AO integrals were read. + 4653251 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960291 AO integrals were read. + 7501483 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298490 AO integrals were read. + 14402481 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577162 AO integrals were read. + 9320556 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3755117 1 93 3.5771471 1 + 2 -31.9486383 1 94 3.8378169 1 + 3 -27.4242142 1 95 3.8692114 1 + 4 -20.6897524 1 96 3.9942787 1 + 5 -20.6650499 1 97 4.2028960 1 + 6 -20.6650494 1 98 4.5210965 1 + 7 -11.4136671 1 99 0.1100069 2 + 8 -11.3979096 1 100 0.1336083 2 + 9 -11.3979096 1 101 0.1380601 2 + 10 -4.1282035 1 102 0.1518468 2 + 11 -2.7046419 1 103 0.3740640 2 + 12 -1.5282615 1 104 0.5404150 2 + 13 -1.5046357 1 105 0.6763012 2 + 14 -1.5044633 1 106 0.7357422 2 + 15 -0.8645340 1 107 0.7708309 2 + 16 -0.8078006 1 108 0.8614553 2 + 17 -0.8075768 1 109 0.9263382 2 + 18 -0.7283500 1 110 1.0143545 2 + 19 -0.6648494 1 111 1.2180572 2 + 20 -0.6427795 1 112 1.2636718 2 + 21 -0.6218485 1 113 1.2882723 2 + 22 -0.6041858 1 114 1.3247857 2 + 23 -0.3438192 1 115 1.4045977 2 + 24 -27.4242142 2 116 1.4462550 2 + 25 -20.6650499 2 117 1.4861065 2 + 26 -11.3979096 2 118 1.5899014 2 + 27 -2.7046419 2 119 1.7229918 2 + 28 -1.5044633 2 120 1.8396744 2 + 29 -0.8078006 2 121 2.1484061 2 + 30 -0.6648494 2 122 2.5095395 2 + 31 -0.6427795 2 123 2.9215450 2 + 32 -0.6319124 2 124 2.9388812 2 + 33 -0.6218485 2 125 3.0731018 2 + 34 -0.3438192 2 126 3.2291356 2 + 35 -27.4346466 3 127 3.4706484 2 + 36 -20.6897534 3 128 3.5687083 2 + 37 -11.4136691 3 129 3.8692114 2 + 38 -2.7175164 3 130 3.9568462 2 + 39 -1.5281625 3 131 4.2028960 2 + 40 -0.8280275 3 132 0.0916178 3 + 41 -0.6681075 3 133 0.1045449 3 + 42 -0.6664183 3 134 0.1482018 3 + 43 -0.6254793 3 135 0.2122954 3 + 44 -0.6006490 3 136 0.4339319 3 + 45 -0.4813221 3 137 0.4767468 3 + 46 -0.6681075 4 138 0.6522776 3 + 47 -0.6254793 4 139 0.7005421 3 + 48 -0.4813221 4 140 0.7782273 3 + 49 0.0819432 1 141 0.8715636 3 + 50 0.1100069 1 142 0.9007853 3 + 51 0.1336083 1 143 1.0173973 3 + 52 0.1518468 1 144 1.2277020 3 + 53 0.2708667 1 145 1.2470274 3 + 54 0.3474555 1 146 1.2511443 3 + 55 0.3740640 1 147 1.3470106 3 + 56 0.4859754 1 148 1.3875406 3 + 57 0.5358844 1 149 1.4518131 3 + 58 0.5404150 1 150 1.5016235 3 + 59 0.6763012 1 151 1.6130710 3 + 60 0.6965599 1 152 1.7016580 3 + 61 0.7357422 1 153 1.8191520 3 + 62 0.8389427 1 154 2.1311775 3 + 63 0.8614553 1 155 2.2994803 3 + 64 0.9263382 1 156 2.8411939 3 + 65 0.9411623 1 157 2.9194749 3 + 66 0.9910423 1 158 2.9401644 3 + 67 1.0143545 1 159 3.2975708 3 + 68 1.0644218 1 160 3.4864936 3 + 69 1.2180572 1 161 3.4901516 3 + 70 1.2636718 1 162 3.7794185 3 + 71 1.3247857 1 163 3.8436226 3 + 72 1.3349620 1 164 4.4684920 3 + 73 1.4045977 1 165 0.0916178 4 + 74 1.4861065 1 166 0.2122954 4 + 75 1.5802573 1 167 0.4339319 4 + 76 1.5899014 1 168 0.7005421 4 + 77 1.7229918 1 169 0.8715636 4 + 78 1.7577639 1 170 1.2277020 4 + 79 1.8396744 1 171 1.2511443 4 + 80 1.9603059 1 172 1.3154712 4 + 81 2.1136803 1 173 1.3470106 4 + 82 2.1484061 1 174 1.3875406 4 + 83 2.1762342 1 175 1.5016235 4 + 84 2.4845344 1 176 1.7016580 4 + 85 2.5095395 1 177 2.2994803 4 + 86 2.8921591 1 178 2.9194749 4 + 87 2.9215450 1 179 2.9348350 4 + 88 2.9388812 1 180 2.9401644 4 + 89 2.9555087 1 181 3.2975708 4 + 90 3.0731018 1 182 3.4901516 4 + 91 3.4706484 1 183 3.7794185 4 + 92 3.5687083 1 +------------------------------------------------------------------------ + -261.37551168972692 -31.948638271453053 -27.424214182702830 -20.689752390396194 -20.665049896094970 -20.665049360921280 -11.413667148706633 -11.397909621305601 -11.397909553402910 -4.1282034591071151 -2.7046418756275479 -1.5282614707212367 -1.5046356921405999 -1.5044632879072914 -0.86453395405014033 -0.80780057532909455 -0.80757675882625313 -0.72834999283795188 -0.66484940984515206 -0.64277952172631259 -0.62184854416435786 -0.60418578593716310 -0.34381922470543891 -27.424214182703182 -20.665049896095407 -11.397909621305303 -2.7046418756272148 -1.5044632879075877 -0.80780057532927074 -0.66484940984517604 -0.64277952172616082 -0.63191241427205969 -0.62184854416441804 -0.34381922470484388 -27.434646630573887 -20.689753400553990 -11.413669106349751 -2.7175163647553662 -1.5281625012023852 -0.82802746338888089 -0.66810747742901633 -0.66641833594550581 -0.62547927276272208 -0.60064901396038506 -0.48132208913263930 -0.66810747742903331 -0.62547927276290727 -0.48132208913302116 8.1943191459142528E-002 0.11000688109381730 0.13360831233577339 0.15184676083991694 0.27086674621513740 0.34745547153461387 0.37406398088604342 0.48597536152934934 0.53588443846525569 0.54041500940236264 0.67630115403828561 0.69655986003524817 0.73574217000550324 0.83894274776501609 0.86145532209674425 0.92633817689977316 0.94116228805547630 0.99104227283714941 1.0143545370047837 1.0644217519753605 1.2180572349051995 1.2636717745084780 1.3247857104175429 1.3349619587840529 1.4045977485433998 1.4861064932802561 1.5802573164976597 1.5899013747912742 1.7229918100832782 1.7577638535750717 1.8396744463006485 1.9603058877759088 2.1136803452258452 2.1484061001840380 2.1762342345549843 2.4845343525104031 2.5095395460636021 2.8921591315148572 2.9215450026128997 2.9388811766296192 2.9555086830468347 3.0731018140958080 3.4706484174926784 3.5687082881297787 3.5771470828332230 3.8378169452510495 3.8692114145986700 3.9942787061541245 4.2028959699078339 4.5210965337205069 0.11000688109688514 0.13360831233699180 0.13806005147983577 0.15184676084034826 0.37406398092042936 0.54041500943457765 0.67630115408980040 0.73574217000631847 0.77083086700803982 0.86145532209820264 0.92633817691767006 1.0143545370111344 1.2180572349083223 1.2636717745111112 1.2882722744915558 1.3247857104195941 1.4045977485529932 1.4462549918177512 1.4861064932896959 1.5899013749424780 1.7229918101661164 1.8396744463470227 2.1484061001882644 2.5095395461199939 2.9215450026128260 2.9388811766293284 3.0731018141035555 3.2291356042088144 3.4706484174971108 3.5687082881334464 3.8692114145992171 3.9568462063136973 4.2028959699169981 9.1617826494868743E-002 0.10454488150594421 0.14820176290178907 0.21229540127328661 0.43393192669596353 0.47674676129846932 0.65227757647261753 0.70054210052132682 0.77822732155168117 0.87156357290409847 0.90078533732399468 1.0173972813519474 1.2277019842968204 1.2470274408180149 1.2511443433842604 1.3470105553145604 1.3875406221804336 1.4518130910239055 1.5016234679969833 1.6130709670037893 1.7016580410844888 1.8191520329389306 2.1311775365452399 2.2994802990698386 2.8411938596542057 2.9194749449587589 2.9401644082961100 3.2975708085750441 3.4864935903954213 3.4901516401132917 3.7794184933447461 3.8436226356228627 4.4684919770340281 9.1617826494660007E-002 0.21229540127317997 0.43393192669793990 0.70054210052059784 0.87156357290665754 1.2277019842965704 1.2511443433839227 1.3154711783083108 1.3470105553159255 1.3875406221805464 1.5016234679976888 1.7016580410848174 2.2994802990700522 2.9194749449587105 2.9348350486079009 2.9401644082963565 3.2975708085745925 3.4901516401132637 3.7794184933442487 + @CHECKOUT-I, Total execution time (CPU/WALL): 87.60/ 11.70 seconds. +--executable xvtran finished with status 0 in 11.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613747 + PPPH 15035882 + PPHH 5334196 + PHPH 2754274 + PHHH 1957043 + HHHH 182629 + + TOTAL 35877771 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.92/ 2.95 seconds. +--executable xintprc finished with status 0 in 2.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.87/ 1.87 seconds. +--executable xfillfc finished with status 0 in 1.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00137 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98371 1.98352 1.98352 1.98352 1.98342 + 1.96562 1.96524 1.96524 1.96519 1.96474 1.95747 1.94193 1.94193 + 1.94151 1.94115 1.94115 1.94018 1.94018 1.93903 1.93444 1.93444 + 1.93428 1.93428 1.93115 1.91790 1.90165 1.90165 1.87962 1.87962 + 0.11984 0.11984 0.10689 0.10689 0.07852 0.07783 0.07460 0.07398 + 0.07398 0.06359 0.06359 0.02748 0.02606 0.02606 0.02569 0.02384 + 0.02251 0.02251 0.01977 0.01687 0.01687 0.01492 0.01215 0.01215 + 0.01174 0.01168 0.01145 0.01032 0.01032 0.00929 0.00876 0.00876 + 0.00829 0.00826 0.00819 0.00819 0.00801 0.00801 0.00792 0.00792 + 0.00760 0.00760 0.00719 0.00719 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00491 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00124 0.00124 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00006 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 327.15/ 15.84 seconds. +--executable xdens finished with status 0 in 15.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.40/ 3.94 seconds. +--executable xanti finished with status 0 in 3.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.58/ 3.32 seconds. +--executable xbcktrn finished with status 0 in 3.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9035202996 + C #2 z 0.0000000000 + C #3 x -2.4890607232 + C #3 z -1.4370598786 + C #4 z 1.4370598786 + O #5 y 3.4530443087 + O #5 z -0.0000000000 + O #6 x 2.9581996497 + O #6 z 1.7079173641 + O #7 z -1.7079173641 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4517601498 0.0000000000 + C #2 2 0.0000000000 1.4517601498 0.0000000000 + C #3 1 -1.2445303616 0.0000000000 -0.7185299393 + C #3 2 1.2445303616 0.0000000000 -0.7185299393 + C #4 0.0000000000 0.0000000000 1.4370598786 + O #5 1 0.0000000000 1.7265221544 -0.0000000000 + O #5 2 0.0000000000 -1.7265221544 -0.0000000000 + O #6 1 1.4790998249 0.0000000000 0.8539586820 + O #6 2 -1.4790998249 0.0000000000 0.8539586820 + O #7 0.0000000000 0.0000000000 -1.7079173641 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000009 + C #2 y -6.0645298809 + C #2 z -0.0000000002 + C #3 x -8.0183310872 + C #3 z -4.6293856126 + C #4 z 4.6293856119 + O #5 y -121.8324525494 + O #5 z 0.0000000000 + O #6 x -104.0566749837 + O #6 z -60.0771493129 + O #7 z 60.0771493128 + + + FE#1 0.0000000000 0.0000000000 0.0000000009 + C #2 1 0.0000000000 -3.0322649405 -0.0000000001 + C #2 2 0.0000000000 3.0322649405 -0.0000000001 + C #3 1 -4.0091655436 0.0000000000 -2.3146928063 + C #3 2 4.0091655436 0.0000000000 -2.3146928063 + C #4 0.0000000000 0.0000000000 4.6293856119 + O #5 1 0.0000000000 -60.9162262747 0.0000000000 + O #5 2 0.0000000000 60.9162262747 0.0000000000 + O #6 1 -52.0283374919 0.0000000000 -30.0385746564 + O #6 2 52.0283374919 0.0000000000 -30.0385746564 + O #7 0.0000000000 0.0000000000 60.0771493128 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000000 + C #2 y -1.5637839571 + C #2 z 0.0000000000 + C #3 x -1.2377002143 + C #3 z -0.7145865519 + C #4 z 0.7145865519 + O #5 y 1.5962086227 + O #5 z -0.0000000000 + O #6 x 1.3565387485 + O #6 z 0.7831980116 + O #7 z -0.7831980116 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.7818919785 0.0000000000 + C #2 2 0.0000000000 0.7818919785 0.0000000000 + C #3 1 -0.6188501072 0.0000000000 -0.3572932759 + C #3 2 0.6188501072 0.0000000000 -0.3572932759 + C #4 0.0000000000 0.0000000000 0.7145865519 + O #5 1 0.0000000000 0.7981043114 -0.0000000000 + O #5 2 0.0000000000 -0.7981043114 -0.0000000000 + O #6 1 0.6782693742 0.0000000000 0.3915990058 + O #6 2 -0.6782693742 0.0000000000 0.3915990058 + O #7 0.0000000000 0.0000000000 -0.7831980116 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 1.57 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000009 + C #2 y -7.8729900648 + C #2 z 0.0000000002 + C #3 x -4.2037619966 + C #3 z -2.4270431194 + C #4 z 2.4270431201 + O #5 y 71.4828895985 + O #5 z -0.0000000000 + O #6 x 60.9123819182 + O #6 z 35.1677800975 + O #7 z -35.1677800975 + + + FE#1 0.0000000000 0.0000000000 -0.0000000009 + C #2 1 0.0000000000 -3.9364950324 0.0000000001 + C #2 2 0.0000000000 3.9364950324 0.0000000001 + C #3 1 -2.1018809983 0.0000000000 -1.2135215597 + C #3 2 2.1018809983 0.0000000000 -1.2135215597 + C #4 0.0000000000 0.0000000000 2.4270431201 + O #5 1 0.0000000000 35.7414447992 -0.0000000000 + O #5 2 0.0000000000 -35.7414447992 -0.0000000000 + O #6 1 30.4561909591 0.0000000000 17.5838900487 + O #6 2 -30.4561909591 0.0000000000 17.5838900487 + O #7 0.0000000000 0.0000000000 -35.1677800975 + + + Evaluation of 2e integral derivatives required 90.14 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0000906736 + C #2 z -0.0000000000 + C #3 x 0.0000416178 + C #3 z 0.0000240281 + C #4 z -0.0000240281 + O #5 y -0.0001197724 + O #5 z 0.0000000000 + O #6 x -0.0000423279 + O #6 z -0.0000244380 + O #7 z 0.0000244380 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0000453368 -0.0000000000 + C #2 2 0.0000000000 -0.0000453368 -0.0000000000 + C #3 1 0.0000208089 0.0000000000 0.0000120140 + C #3 2 -0.0000208089 0.0000000000 0.0000120140 + C #4 0.0000000000 0.0000000000 -0.0000240281 + O #5 1 0.0000000000 -0.0000598862 0.0000000000 + O #5 2 0.0000000000 0.0000598862 0.0000000000 + O #6 1 -0.0000211639 0.0000000000 -0.0000122190 + O #6 2 0.0000211639 0.0000000000 -0.0000122190 + O #7 0.0000000000 0.0000000000 0.0000244380 + + + Molecular gradient norm 0.169E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 91.68/ 53.49 seconds. +--executable xvdint finished with status 0 in 53.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 11. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000159 + 0.000000000000000 0.000045336783600 -0.000000000000134 + 0.000000000000000 -0.000045336783600 -0.000000000000134 + 0.000020808908486 0.000000000000000 0.000012014029051 + -0.000020808908486 0.000000000000000 0.000012014029051 + 0.000000000000000 0.000000000000000 -0.000024028057725 + 0.000000000000000 -0.000059886177506 0.000000000000032 + 0.000000000000000 0.000059886177506 0.000000000000032 + -0.000021163937820 0.000000000000000 -0.000012219005234 + 0.000021163937820 0.000000000000000 -0.000012219005234 + 0.000000000000000 0.000000000000000 0.000024438010515 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457442679004859 -0.000045336783600 + [rFeCE] 3.459013897509026 -0.000024028057841 + [a90 ] 1.570796326794897 -0.000000000000048 + [rFeCE] 3.459013897509026 -0.000024028057841 + [a120 ] 2.094395102393195 0.000000000000091 + [dn90 ] -1.570796326794897 -0.000000000000236 + [rFeCE] 3.459013897509026 -0.000024028057841 + [a120 ] 2.094395102393195 0.000000000000091 + [d90 ] 1.570796326794897 -0.000000000000065 + [rFeCA] 3.457442679004859 -0.000045336783600 + [a90 ] 1.570796326794897 -0.000000000000048 + [dn90 ] -1.570796326794897 -0.000000000000236 + [rFeOA] 5.638679913261862 0.000059886177506 + [a90 ] 1.570796326794897 -0.000000000000048 + [d90 ] 1.570796326794897 -0.000000000000065 + [rFeOA] 5.638679913261862 0.000059886177506 + [a90 ] 1.570796326794897 -0.000000000000048 + [dn90 ] -1.570796326794897 -0.000000000000236 + [rFeOE] 5.645641387789438 0.000024438010447 + [a90 ] 1.570796326794897 -0.000000000000048 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.645641387789438 0.000024438010447 + [a90 ] 1.570796326794897 -0.000000000000048 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.645641387789438 0.000024438010447 + [a90 ] 1.570796326794897 -0.000000000000048 + [d0 ] -0.000000000000000 -0.000000000000000 + 10 -1 0 **** + Hessian from cycle 10 read. + BFGS update using last two gradients and previous step. + Optimization cycle 11. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.304153 0.109379 -1.159735 -0.070730 + rFeCE 0.109379 1.273636 -0.125523 -1.079100 + rFeOA -1.159735 -0.125523 1.220443 0.063694 + rFeOE -0.070730 -1.079100 0.063694 1.100292 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.499750 0.481843 0.402379 0.596798 + rFeCE 0.464084 -0.495995 -0.602971 0.418380 + rFeOA 0.536448 0.480237 -0.383479 -0.578394 + rFeOE 0.497091 -0.539619 0.572242 -0.366401 + The eigenvalues of the Hessian matrix: + 0.09047 0.11490 2.14492 2.54823 + Gradients along Hessian eigenvectors: + 0.00002 0.00001 -0.00001 -0.00012 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00013. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000453368 -0.0000319794 1.8295998647 1.8295678853 + rFeCE -0.0000240281 -0.0000084367 1.8304313178 1.8304228810 + rFeOA 0.0000598862 -0.0000562001 2.9838608950 2.9838046949 + rFeOE 0.0000244380 -0.0000190497 2.9875447487 2.9875256990 +-------------------------------------------------------------------------- + Minimum force: 0.000024028 / RMS force: 0.000041281 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263568869 0.0263568869 0.0307119642 + Rotational constants (in MHz): + 790.1597018603 790.1597018603 920.7216520471 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45738225 -0.00000000 + C 6 -2.99558010 0.00000000 -1.72949898 + C 6 -0.00000000 -0.00000000 3.45899795 + C 6 2.99558010 0.00000000 -1.72949898 + C 6 -0.00000000 3.45738225 0.00000000 + O 8 0.00000000 -5.63857371 -0.00000000 + O 8 -0.00000000 5.63857371 0.00000000 + O 8 -4.88923769 0.00000000 -2.82280269 + O 8 -0.00000000 -0.00000000 5.64560539 + O 8 4.88923769 -0.00000000 -2.82280269 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83042 2.58800 0.00000 + C [ 4] 1.83042 2.58800 3.17039 0.00000 + C [ 5] 1.83042 2.58800 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65914 2.58800 2.58800 2.58800 + O [ 7] 2.98380 1.15424 3.50051 3.50051 3.50051 + O [ 8] 2.98380 4.81337 3.50051 3.50051 3.50051 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15424 5.96761 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263568869 0.0307119642 0.0263568869 + Rotational constants (in MHz): + 790.1597018603 920.7216520471 790.1597018603 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 183 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.72/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 6 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 5 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 8 3 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 2 1 + 3.2242999999999999 0.42224899999999999 + 0.77580000000000005 0.77146800000000004 + 6.00000000 1 3 1 1 1 +C #2 0.000000000000000 -3.457382246685466 -0.000000000000000 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 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-1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #4 -0.000000000000000 -0.000000000000000 3.458997954363146 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #5 0.000000000000000 -5.638573710512954 -0.000000000000000 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #6 -4.889237686680713 0.000000000000000 -2.822802694537174 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.1850000000000001 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #7 -0.000000000000001 -0.000000000000000 5.645605389074347 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 794.3246763476 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.07/ 0.11 SECONDS. + @TWOEL-I, 4283579 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 13298504 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 6960296 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 8577164 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33119543. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 50.95/ 17.07 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.12/ 17.19 seconds. +--executable xvmol finished with status 0 in 17.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 150 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 7) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.987537407454511 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 1 -1825.987409801015474 0.9385127684D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 2 -1825.987409800759906 0.6298097275D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 3 -1825.987409801295144 0.5844431931D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 4 -1825.987409801407921 0.2952086206D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 5 -1825.987409801397007 0.4898308065D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 6 -1825.987409801422928 0.1710172953D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 7 -1825.987409801415197 0.2602298755D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1825.987409801411559 0.9869745679D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1825.987409801416106 0.1865489785D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1825.987409801422473 0.3252490002D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1825.987409801419744 0.1241492864D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000242 + E(SCF)= -1825.987409801415652 0.3665667858D-07 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3755087657 -7112.3891803946 A1' A1 (1) + 2 2 -31.9486367530 -869.3666037942 A1' A1 (1) + 3 118 -27.4346451009 -746.5346462826 A2'' B2 (3) + 4 3 -27.4242124113 -746.2507583656 E' A1 (1) + 5 74 -27.4242124113 -746.2507583656 E' B1 (2) + 6 119 -20.6897496046 -562.9967089413 E B2 (3) + 7 4 -20.6897485945 -562.9966814539 E A1 (1) + 8 5 -20.6650481478 -562.3245481299 A1 (1) + 9 75 -20.6650481478 -562.3245481299 B1 (2) + 10 6 -20.6650476126 -562.3245335647 A1 (1) + 11 120 -11.4136575001 -310.5814102310 E B2 (3) + 12 7 -11.4136555422 -310.5813569551 E A1 (1) + 13 8 -11.3979048609 -310.1527591273 A1 (1) + 14 76 -11.3979048609 -310.1527591273 B1 (2) + 15 9 -11.3979047929 -310.1527572775 A1 (1) + 16 10 -4.1282020139 -112.3340877528 A1' A1 (1) + 17 121 -2.7175160050 -73.9473699088 A2'' B2 (3) + 18 77 -2.7046401729 -73.5970007028 E' B1 (2) + 19 11 -2.7046401729 -73.5970007028 E' A1 (1) + 20 12 -1.5282757979 -41.5864986764 A1' A1 (1) + 21 122 -1.5281768264 -41.5838055262 A2'' B2 (3) + 22 13 -1.5046418327 -40.9433857892 A1' A1 (1) + 23 14 -1.5044694193 -40.9386941813 E' A1 (1) + 24 78 -1.5044694193 -40.9386941813 E' B1 (2) + 25 15 -0.8645329778 -23.5251383217 A1' A1 (1) + 26 123 -0.8280259330 -22.5317311273 A2'' B2 (3) + 27 16 -0.8077998188 -21.9813505807 E' A1 (1) + 28 79 -0.8077998188 -21.9813505807 E' B1 (2) + 29 17 -0.8075763763 -21.9752703994 A1' A1 (1) + 30 18 -0.7283538173 -19.8195149746 A1' A1 (1) + 31 162 -0.6681157728 -18.1803544483 E'' A2 (4) + 32 124 -0.6681157728 -18.1803544483 E'' B2 (3) + 33 125 -0.6664197411 -18.1342030794 A2'' B2 (3) + 34 19 -0.6648562396 -18.0916580423 E' A1 (1) + 35 80 -0.6648562396 -18.0916580423 E' B1 (2) + 36 81 -0.6427825463 -17.4910023113 E' B1 (2) + 37 20 -0.6427825463 -17.4910023113 E' A1 (1) + 38 82 -0.6319156123 -17.1952980019 A2' B1 (2) + 39 126 -0.6254834166 -17.0202690591 E'' B2 (3) + 40 163 -0.6254834166 -17.0202690591 E'' A2 (4) + 41 21 -0.6218500126 -16.9213991103 E' A1 (1) + 42 83 -0.6218500126 -16.9213991103 E' B1 (2) + 43 22 -0.6041862243 -16.4407429951 A1' A1 (1) + 44 127 -0.6006489389 -16.3444885648 A2'' B2 (3) + 45 164 -0.4813185195 -13.0973427727 E'' A2 (4) + 46 128 -0.4813185195 -13.0973427727 E'' B2 (3) + 47 84 -0.3438177234 -9.3557558923 E' B1 (2) + 48 23 -0.3438177234 -9.3557558923 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819436760 2.2298007849 A1' A1 (1) + 50 165 0.0916286560 2.4933424901 E'' A2 (4) + 51 129 0.0916286560 2.4933424901 E'' B2 (3) + 52 130 0.1045468382 2.8448640979 A2'' B2 (3) + 53 85 0.1100104471 2.9935364527 E' B1 (2) + 54 25 0.1100104471 2.9935364528 E' A1 (1) + 55 26 0.1336194992 3.6359714230 E' A1 (1) + 56 86 0.1336194992 3.6359714230 E' B1 (2) + 57 87 0.1380667606 3.7569875570 A2' B1 (2) + 58 131 0.1482078409 4.0329403820 A2'' B2 (3) + 59 88 0.1518516091 4.1320923561 E' B1 (2) + 60 27 0.1518516091 4.1320923562 E' A1 (1) + 61 166 0.2123072540 5.7771740879 E'' A2 (4) + 62 132 0.2123072540 5.7771740879 E'' B2 (3) + 63 28 0.2708721871 7.3708069347 A1' A1 (1) + 64 29 0.3474595530 9.4548551132 A1' A1 (1) + 65 30 0.3740654939 10.1788395699 E' A1 (1) + 66 89 0.3740654939 10.1788395701 E' B1 (2) + 67 133 0.4339307354 11.8078556090 E'' B2 (3) + 68 167 0.4339307354 11.8078556091 E'' A2 (4) + 69 134 0.4767486650 12.9729907092 A2'' B2 (3) + 70 31 0.4859819898 13.2242422495 A1' A1 (1) + 71 32 0.5358828646 14.5821140858 A1' A1 (1) + 72 90 0.5404182945 14.7055294068 E' B1 (2) + 73 33 0.5404182945 14.7055294068 E' A1 (1) + 74 135 0.6522921906 17.7497728863 A2'' B2 (3) + 75 34 0.6763117578 18.4033785388 E' A1 (1) + 76 91 0.6763117578 18.4033785394 E' B1 (2) + 77 35 0.6965783648 18.9548609522 A1' A1 (1) + 78 168 0.7005465909 19.0628418758 E'' A2 (4) + 79 136 0.7005465909 19.0628418758 E'' B2 (3) + 80 36 0.7357446821 20.0206306301 E' A1 (1) + 81 92 0.7357446821 20.0206306301 E' B1 (2) + 82 93 0.7708317937 20.9753994765 A2' B1 (2) + 83 137 0.7782353371 21.1768601320 A2'' B2 (3) + 84 37 0.8389516939 22.8290361975 A1' A1 (1) + 85 38 0.8614574452 23.4414488254 E' A1 (1) + 86 94 0.8614574453 23.4414488255 E' B1 (2) + 87 169 0.8715673596 23.7165535817 E'' A2 (4) + 88 138 0.8715673596 23.7165535818 E'' B2 (3) + 89 139 0.9008046709 24.5121412696 A2'' B2 (3) + 90 39 0.9263447570 25.2071223428 E' A1 (1) + 91 95 0.9263447570 25.2071223430 E' B1 (2) + 92 40 0.9411923074 25.6111447290 A1' A1 (1) + 93 41 0.9910481523 26.9677912412 A1' A1 (1) + 94 42 1.0143568915 27.6020542793 E' A1 (1) + 95 96 1.0143568915 27.6020542794 E' B1 (2) + 96 140 1.0173995247 27.6848485386 A2'' B2 (3) + 97 43 1.0644241934 28.9644548282 A1' A1 (1) + 98 97 1.2180593240 33.1450792693 E' B1 (2) + 99 44 1.2180593240 33.1450792693 E' A1 (1) + 100 170 1.2277085218 33.4076472893 E'' A2 (4) + 101 141 1.2277085218 33.4076472893 E'' B2 (3) + 102 142 1.2470338213 33.9335154252 A2'' B2 (3) + 103 171 1.2511443236 34.0453678788 E'' A2 (4) + 104 143 1.2511443236 34.0453678788 E'' B2 (3) + 105 45 1.2636740960 34.3863203187 E' A1 (1) + 106 98 1.2636740960 34.3863203187 E' B1 (2) + 107 99 1.2882727194 35.0556828926 A2' B1 (2) + 108 172 1.3154722508 35.7958197690 A1'' A2 (4) + 109 46 1.3247886080 36.0493307365 E' A1 (1) + 110 100 1.3247886080 36.0493307365 E' B1 (2) + 111 47 1.3349860262 36.3268165922 A1' A1 (1) + 112 173 1.3470160072 36.6541690172 E'' A2 (4) + 113 144 1.3470160072 36.6541690172 E'' B2 (3) + 114 174 1.3875479441 37.7570990915 E'' A2 (4) + 115 145 1.3875479441 37.7570990915 E'' B2 (3) + 116 48 1.4046105306 38.2213956757 E' A1 (1) + 117 101 1.4046105306 38.2213956759 E' B1 (2) + 118 102 1.4462650815 39.3548736295 A2' B1 (2) + 119 146 1.4518219979 39.5060850127 A2'' B2 (3) + 120 49 1.4861097465 40.4391020871 E' A1 (1) + 121 103 1.4861097465 40.4391020871 E' B1 (2) + 122 175 1.5016212717 40.8611921448 E'' A2 (4) + 123 147 1.5016212717 40.8611921448 E'' B2 (3) + 124 50 1.5802680355 43.0012793876 A1' A1 (1) + 125 51 1.5898995126 43.2633652047 E' A1 (1) + 126 104 1.5898995126 43.2633652053 E' B1 (2) + 127 148 1.6131062344 43.8948522102 A2'' B2 (3) + 128 176 1.7016880584 46.3052861854 E'' A2 (4) + 129 149 1.7016880584 46.3052861854 E'' B2 (3) + 130 52 1.7230218724 46.8858087777 E' A1 (1) + 131 105 1.7230218725 46.8858087781 E' B1 (2) + 132 53 1.7577864865 47.8318020183 A1' A1 (1) + 133 150 1.8191862938 49.5025757153 A2'' B2 (3) + 134 54 1.8396891706 50.0604873586 E' A1 (1) + 135 106 1.8396891706 50.0604873588 E' B1 (2) + 136 55 1.9603018873 53.3425262347 A1' A1 (1) + 137 56 2.1136837242 57.5162582069 A1' A1 (1) + 138 151 2.1311836101 57.9924543115 A2'' B2 (3) + 139 57 2.1484182613 58.4614330129 E' A1 (1) + 140 107 2.1484182613 58.4614330130 E' B1 (2) + 141 58 2.1762746389 59.2194435838 A1' A1 (1) + 142 177 2.2995175024 62.5730523920 E'' A2 (4) + 143 152 2.2995175024 62.5730523920 E'' B2 (3) + 144 59 2.4845713753 67.6086242792 A1' A1 (1) + 145 60 2.5095586498 68.2885625836 E' A1 (1) + 146 108 2.5095586498 68.2885625839 E' B1 (2) + 147 153 2.8412518991 77.3143947629 A2'' B2 (3) + 148 61 2.8921938296 78.7005951652 A1' A1 (1) + 149 178 2.9194804575 79.4431020568 E'' A2 (4) + 150 154 2.9194804575 79.4431020568 E'' B2 (3) + 151 109 2.9215516378 79.4994617400 E' B1 (2) + 152 62 2.9215516378 79.4994617400 E' A1 (1) + 153 179 2.9348373089 79.8609832291 A1'' A2 (4) + 154 63 2.9388845074 79.9711130982 E' A1 (1) + 155 110 2.9388845074 79.9711130982 E' B1 (2) + 156 180 2.9401670595 80.0060131153 E'' A2 (4) + 157 155 2.9401670595 80.0060131153 E'' B2 (3) + 158 64 2.9555149156 80.4236495139 A1' A1 (1) + 159 65 3.0731219136 83.6238986267 E' A1 (1) + 160 111 3.0731219136 83.6238986268 E' B1 (2) + 161 112 3.2291425652 87.8694363938 A2' B1 (2) + 162 181 3.2975786630 89.7316772905 E'' A2 (4) + 163 156 3.2975786630 89.7316772905 E'' B2 (3) + 164 66 3.4706772510 94.4419293335 E' A1 (1) + 165 113 3.4706772510 94.4419293336 E' B1 (2) + 166 157 3.4865154843 94.8729095739 A2'' B2 (3) + 167 182 3.4901893575 94.9728807462 E'' A2 (4) + 168 158 3.4901893575 94.9728807462 E'' B2 (3) + 169 67 3.5687344517 97.1102014190 E' A1 (1) + 170 114 3.5687344517 97.1102014191 E' B1 (2) + 171 68 3.5772115273 97.3408743710 A1' A1 (1) + 172 183 3.7794422564 102.8438522764 E'' A2 (4) + 173 159 3.7794422564 102.8438522764 E'' B2 (3) + 174 69 3.8378362794 104.4328344240 A1' A1 (1) + 175 160 3.8436661660 104.5914737040 A2'' B2 (3) + 176 70 3.8692432924 105.2874626968 E' A1 (1) + 177 115 3.8692432924 105.2874626969 E' B1 (2) + 178 116 3.9568677424 107.6718452005 A2' B1 (2) + 179 71 3.9943189134 108.6909433756 A1' A1 (1) + 180 72 4.2029244028 114.3673873265 E' A1 (1) + 181 117 4.2029244028 114.3673873267 E' B1 (2) + 182 161 4.4685709077 121.5959962197 A2'' B2 (3) + 183 73 4.5211284737 123.0261602997 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 34.02/ 2.88 seconds. +--executable xvscf finished with status 0 in 2.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 164 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283579 AO integrals were read. + 2613328 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960296 AO integrals were read. + 4784133 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298504 AO integrals were read. + 9139006 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577164 AO integrals were read. + 6546537 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5282758 1 83 0.1518516 2 + 2 -1.5046418 1 84 0.3740655 2 + 3 -1.5044694 1 85 0.5404183 2 + 4 -0.8645330 1 86 0.6763118 2 + 5 -0.8077998 1 87 0.7357447 2 + 6 -0.8075764 1 88 0.7708318 2 + 7 -0.7283538 1 89 0.8614574 2 + 8 -0.6648562 1 90 0.9263448 2 + 9 -0.6427825 1 91 1.0143569 2 + 10 -0.6218500 1 92 1.2180593 2 + 11 -0.6041862 1 93 1.2636741 2 + 12 -0.3438177 1 94 1.2882727 2 + 13 -1.5044694 2 95 1.3247886 2 + 14 -0.8077998 2 96 1.4046105 2 + 15 -0.6648562 2 97 1.4462651 2 + 16 -0.6427825 2 98 1.4861097 2 + 17 -0.6319156 2 99 1.5898995 2 + 18 -0.6218500 2 100 1.7230219 2 + 19 -0.3438177 2 101 1.8396892 2 + 20 -1.5281768 3 102 2.1484183 2 + 21 -0.8280259 3 103 2.5095586 2 + 22 -0.6681158 3 104 2.9215516 2 + 23 -0.6664197 3 105 2.9388845 2 + 24 -0.6254834 3 106 3.0731219 2 + 25 -0.6006489 3 107 3.2291426 2 + 26 -0.4813185 3 108 3.4706773 2 + 27 -0.6681158 4 109 3.5687345 2 + 28 -0.6254834 4 110 3.8692433 2 + 29 -0.4813185 4 111 3.9568677 2 + 30 0.0819437 1 112 4.2029244 2 + 31 0.1100104 1 113 0.0916287 3 + 32 0.1336195 1 114 0.1045468 3 + 33 0.1518516 1 115 0.1482078 3 + 34 0.2708722 1 116 0.2123073 3 + 35 0.3474596 1 117 0.4339307 3 + 36 0.3740655 1 118 0.4767487 3 + 37 0.4859820 1 119 0.6522922 3 + 38 0.5358829 1 120 0.7005466 3 + 39 0.5404183 1 121 0.7782353 3 + 40 0.6763118 1 122 0.8715674 3 + 41 0.6965784 1 123 0.9008047 3 + 42 0.7357447 1 124 1.0173995 3 + 43 0.8389517 1 125 1.2277085 3 + 44 0.8614574 1 126 1.2470338 3 + 45 0.9263448 1 127 1.2511443 3 + 46 0.9411923 1 128 1.3470160 3 + 47 0.9910482 1 129 1.3875479 3 + 48 1.0143569 1 130 1.4518220 3 + 49 1.0644242 1 131 1.5016213 3 + 50 1.2180593 1 132 1.6131062 3 + 51 1.2636741 1 133 1.7016881 3 + 52 1.3247886 1 134 1.8191863 3 + 53 1.3349860 1 135 2.1311836 3 + 54 1.4046105 1 136 2.2995175 3 + 55 1.4861097 1 137 2.8412519 3 + 56 1.5802680 1 138 2.9194805 3 + 57 1.5898995 1 139 2.9401671 3 + 58 1.7230219 1 140 3.2975787 3 + 59 1.7577865 1 141 3.4865155 3 + 60 1.8396892 1 142 3.4901894 3 + 61 1.9603019 1 143 3.7794423 3 + 62 2.1136837 1 144 3.8436662 3 + 63 2.1484183 1 145 4.4685709 3 + 64 2.1762746 1 146 0.0916287 4 + 65 2.4845714 1 147 0.2123073 4 + 66 2.5095586 1 148 0.4339307 4 + 67 2.8921938 1 149 0.7005466 4 + 68 2.9215516 1 150 0.8715674 4 + 69 2.9388845 1 151 1.2277085 4 + 70 2.9555149 1 152 1.2511443 4 + 71 3.0731219 1 153 1.3154723 4 + 72 3.4706773 1 154 1.3470160 4 + 73 3.5687345 1 155 1.3875479 4 + 74 3.5772115 1 156 1.5016213 4 + 75 3.8378363 1 157 1.7016881 4 + 76 3.8692433 1 158 2.2995175 4 + 77 3.9943189 1 159 2.9194805 4 + 78 4.2029244 1 160 2.9348373 4 + 79 4.5211285 1 161 2.9401671 4 + 80 0.1100104 2 162 3.2975787 4 + 81 0.1336195 2 163 3.4901894 4 + 82 0.1380668 2 164 3.7794423 4 +------------------------------------------------------------------------ + -1.5282757978577657 -1.5046418326967379 -1.5044694192676897 -0.86453297783040095 -0.80779981883226526 -0.80757637626663725 -0.72835381734384441 -0.66485623962282570 -0.64278254634104026 -0.62185001260449846 -0.60418622432562263 -0.34381772344038014 -1.5044694192673849 -0.80779981883172347 -0.66485623962279949 -0.64278254634137189 -0.63191561226965187 -0.62185001260449202 -0.34381772344266864 -1.5281768263997986 -0.82802593297557936 -0.66811577276562695 -0.66641974106427826 -0.62548341658646267 -0.60064893888603943 -0.48131851954059768 -0.66811577276563505 -0.62548341658624385 -0.48131851954088234 8.1943676000612226E-002 0.11001044705395926 0.13361949921988150 0.15185160913807672 0.27087218706699701 0.34745955302072645 0.37406549385219739 0.48598198978250751 0.53588286458891998 0.54041829445660972 0.67631175777779373 0.69657836478011403 0.73574468213432831 0.83895169392674751 0.86145744524684353 0.92634475698250285 0.94119230737127935 0.99104815233896781 1.0143568915095227 1.0644241934482530 1.2180593240006232 1.2636740959932613 1.3247886080083520 1.3349860261856381 1.4046105305962133 1.4861097465212516 1.5802680354568672 1.5898995125949114 1.7230218724462973 1.7577864864563466 1.8396891706219112 1.9603018872881901 2.1136837242485798 2.1484182613388594 2.1762746389359950 2.4845713753452272 2.5095586497675013 2.8921938296318004 2.9215516378345123 2.9388845073621055 2.9555149156389362 3.0731219136275532 3.4706772509595769 3.5687344517385160 3.5772115272522074 3.8378362793556748 3.8692432923779432 3.9943189134424864 4.2029244028267572 4.5211284737453159 0.11001044705180447 0.13361949922046354 0.13806676058302889 0.15185160913752219 0.37406549385943844 0.54041829445530654 0.67631175779935659 0.73574468213520683 0.77083179374627986 0.86145744525098455 0.92634475698767815 1.0143568915150101 1.2180593239999271 1.2636740959938584 1.2882727194448185 1.3247886080097468 1.4046105306016980 1.4462650814535074 1.4861097465239161 1.5898995126182911 1.7230218724602067 1.8396891706290399 2.1484182613430014 2.5095586497791476 2.9215516378343827 2.9388845073624257 3.0731219136327952 3.2291425651574390 3.4706772509616379 3.5687344517406663 3.8692432923810678 3.9568677423622325 4.2029244028323900 9.1628656046358753E-002 0.10454683821399739 0.14820784091590500 0.21230725402446177 0.43393073536380350 0.47674866501509194 0.65229219056515786 0.70054659094661087 0.77823533705402359 0.87156735962838439 0.90080467094673522 1.0173995247355723 1.2277085217675943 1.2470338213390726 1.2511443236216448 1.3470160071754762 1.3875479440520797 1.4518219978728750 1.5016212716638955 1.6131062344381633 1.7016880584400802 1.8191862937521091 2.1311836101470676 2.2995175023701080 2.8412518991189510 2.9194804574622251 2.9401670594697151 3.2975786629982058 3.4865154843210200 3.4901893575244101 3.7794422563771342 3.8436661659773099 4.4685709077062388 9.1628656046320506E-002 0.21230725402438602 0.43393073536503268 0.70054659094535798 0.87156735962666576 1.2277085217674779 1.2511443236213313 1.3154722508139127 1.3470160071745216 1.3875479440517191 1.5016212716634474 1.7016880584395133 2.2995175023689196 2.9194804574621718 2.9348373088986195 2.9401670594693825 3.2975786629980410 3.4901893575242284 3.7794422563764947 + @CHECKOUT-I, Total execution time (CPU/WALL): 64.75/ 9.72 seconds. +--executable xvtran finished with status 0 in 9.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613719 + PPPH 9060522 + PPHH 1937105 + PHPH 1013600 + PHHH 433404 + HHHH 24654 + + TOTAL 23083004 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1825.987409801416 a.u. + E2(AA) = -0.337024849349 a.u. + E2(AB) = -1.486091604124 a.u. + E2(TOT) = -2.160141302822 a.u. + Total MP2 energy = -1828.147551104238 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07476 [ 19 19 83 83]-0.07476 [ 26 26 113 113]-0.07072 +[ 29 29 146 146]-0.07072 [ 29 26 146 113]-0.06072 [ 26 29 113 146]-0.06072 +[ 29 12 146 33]-0.05876 [ 12 29 33 146]-0.05876 [ 26 19 113 83]-0.05876 +[ 19 26 83 113]-0.05876 [ 26 12 113 33]-0.05425 [ 12 26 33 113]-0.05425 +[ 19 29 83 146]-0.05425 [ 29 19 146 83]-0.05425 [ 19 12 83 33]-0.05188 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7591351805. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 6.01/ 2.31 seconds. +--executable xintprc finished with status 0 in 2.34 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.160141302822 a.u. + The total correlation energy is -1.700598638487 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13329421E+00. + Largest element of DIIS residual : -0.13329421E+00. + The total correlation energy is -2.130460597192 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13754038E+00. + Largest element of DIIS residual : -0.42697141E-01. + The total correlation energy is -1.940797585390 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52695809E-01. + Largest element of DIIS residual : -0.21590424E-01. + The total correlation energy is -1.945831666144 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18208414E-01. + Largest element of DIIS residual : -0.10773806E-01. + The total correlation energy is -1.971879784880 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.55182680E-02. + Largest element of DIIS residual : -0.52443841E-02. + The total correlation energy is -1.972625124165 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43888628E-02. + Largest element of DIIS residual : -0.29330207E-02. + The total correlation energy is -1.972140652158 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18201283E-02. + Largest element of DIIS residual : -0.94931037E-03. + The total correlation energy is -1.973425934905 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66916032E-03. + Largest element of DIIS residual : 0.24920546E-03. + The total correlation energy is -1.973061380966 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18333940E-03. + Largest element of DIIS residual : 0.16992167E-03. + The total correlation energy is -1.972980358926 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13383941E-03. + Largest element of DIIS residual : -0.77112987E-04. + The total correlation energy is -1.973053713574 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.64259214E-04. + Largest element of DIIS residual : 0.46822861E-04. + The total correlation energy is -1.973022344581 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.31054485E-04. + Largest element of DIIS residual : 0.20715440E-04. + The total correlation energy is -1.973041104140 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16806011E-04. + Largest element of DIIS residual : -0.12392758E-04. + The total correlation energy is -1.973044471519 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.94422135E-05. + Largest element of DIIS residual : 0.57984723E-05. + The total correlation energy is -1.973041842778 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.60978674E-05. + Largest element of DIIS residual : 0.24169598E-05. + The total correlation energy is -1.973043428446 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.18349953E-05. + Largest element of DIIS residual : -0.19111075E-05. + The total correlation energy is -1.973044489578 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15776386E-05. + Largest element of DIIS residual : -0.12012530E-05. + The total correlation energy is -1.973043973619 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.88468853E-06. + Largest element of DIIS residual : -0.90200829E-06. + The total correlation energy is -1.973044592403 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.52589627E-06. + Largest element of DIIS residual : -0.42166537E-06. + The total correlation energy is -1.973044523434 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.33860134E-06. + Largest element of DIIS residual : -0.28993463E-06. + The total correlation energy is -1.973044604591 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17106247E-06. + Largest element of DIIS residual : -0.12291678E-06. + The total correlation energy is -1.973044666241 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.75210062E-07. + Largest element of DIIS residual : -0.69223010E-07. + Amplitude equations converged in 22iterations. + The total correlation energy is -1.973044674263 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 34 ]-0.13390 [ 29 146 ]-0.13065 [ 26 113 ]-0.13065 +[ 11 35 ] 0.07828 [ 27 146 ]-0.07030 [ 22 113 ]-0.07030 +[ 17 82 ] 0.05106 [ 11 38 ] 0.04745 [ 16 83 ]-0.03819 +[ 9 33 ]-0.03819 [ 15 81 ]-0.03797 [ 8 32 ]-0.03797 +[ 24 116 ] 0.03689 [ 28 147 ] 0.03689 [ 23 115 ]-0.03208 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1119 symmetry allowed elements): 0.3173003770. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 113 113]-0.06094 [ 29 29 146 146]-0.06094 [ 12 12 33 33]-0.05362 +[ 19 19 83 83]-0.05362 [ 29 26 146 113]-0.04167 [ 26 29 113 146]-0.04167 +[ 29 11 146 34] 0.04008 [ 11 29 34 146] 0.04008 [ 26 11 113 34] 0.04008 +[ 11 26 34 113] 0.04008 [ 29 12 146 33]-0.03528 [ 12 29 33 146]-0.03528 +[ 26 19 113 83]-0.03528 [ 19 26 83 113]-0.03528 [ 19 19 83 80]-0.03319 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3870729 symmetry allowed elements): 0.7374882862. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.160141302822 -1828.147551104238 DIIS + 1 -1.700598638487 -1827.688008439903 DIIS + 2 -2.130460597192 -1828.117870398607 DIIS + 3 -1.940797585390 -1827.928207386805 DIIS + 4 -1.945831666144 -1827.933241467560 DIIS + 5 -1.971879784880 -1827.959289586295 DIIS + 6 -1.972625124165 -1827.960034925581 DIIS + 7 -1.972140652158 -1827.959550453574 DIIS + 8 -1.973425934905 -1827.960835736321 DIIS + 9 -1.973061380966 -1827.960471182382 DIIS + 10 -1.972980358926 -1827.960390160342 DIIS + 11 -1.973053713574 -1827.960463514990 DIIS + 12 -1.973022344581 -1827.960432145997 DIIS + 13 -1.973041104140 -1827.960450905556 DIIS + 14 -1.973044471519 -1827.960454272934 DIIS + 15 -1.973041842778 -1827.960451644193 DIIS + 16 -1.973043428446 -1827.960453229861 DIIS + 17 -1.973044489578 -1827.960454290994 DIIS + 18 -1.973043973619 -1827.960453775035 DIIS + 19 -1.973044592403 -1827.960454393819 DIIS + 20 -1.973044523434 -1827.960454324850 DIIS + 21 -1.973044604591 -1827.960454406007 DIIS + 22 -1.973044674263 -1827.960454475679 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1827.960454475679 + E(CCSD + T(CCSD)) = -1828.117258035329 + E(CCSD(T)) = -1828.078580117991 + @CHECKOUT-I, Total execution time (CPU/WALL): 31752.31/ 1003.45 seconds. +--executable xvcc finished with status 0 in 1003.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 762 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77738142E-01. + Largest element of DIIS residual : 0.77738142E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.72452448E-01. + Largest element of DIIS residual : 0.10219715E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.11130272E-01. + Largest element of DIIS residual : 0.27652985E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.23657451E-02. + Largest element of DIIS residual : -0.17833123E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14602502E-02. + Largest element of DIIS residual : 0.79119687E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.77364339E-03. + Largest element of DIIS residual : 0.56790031E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.39024922E-03. + Largest element of DIIS residual : 0.30929551E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.20715888E-03. + Largest element of DIIS residual : 0.12627869E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.11824655E-03. + Largest element of DIIS residual : 0.87109175E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.34367686E-04. + Largest element of DIIS residual : 0.21677498E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27160123E-04. + Largest element of DIIS residual : 0.10568278E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10647684E-04. + Largest element of DIIS residual : 0.46612262E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.45522163E-05. + Largest element of DIIS residual : 0.25183804E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.24141707E-05. + Largest element of DIIS residual : -0.17628379E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13977701E-05. + Largest element of DIIS residual : 0.11210933E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.85384611E-06. + Largest element of DIIS residual : 0.56046545E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.37354010E-06. + Largest element of DIIS residual : 0.36974812E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32846474E-06. + Largest element of DIIS residual : 0.23911555E-06. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11663335E-06. + Largest element of DIIS residual : -0.66207787E-07. + Amplitude equations converged in 19 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 1564.11/ 52.88 seconds. +--executable xlambda finished with status 0 in 52.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 762 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 183 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 73 + 2 44 + 3 44 + 4 22 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 1346178 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 10 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1825.987409801415652 0.0000000000D+00 + + + calling reload -8875070151018 -8875070151201 -8875070112595 -8875070079106 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000242 + E(SCF)= -1825.987409801415652 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 18 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3755087657 -7112.3891803946 A1' A1 (1) + 2 2 -31.9486367530 -869.3666037942 A1' A1 (1) + 3 118 -27.4346451009 -746.5346462826 A2'' B2 (3) + 4 3 -27.4242124113 -746.2507583656 E' A1 (1) + 5 74 -27.4242124113 -746.2507583656 E' B1 (2) + 6 119 -20.6897496046 -562.9967089413 E B2 (3) + 7 4 -20.6897485945 -562.9966814539 E A1 (1) + 8 5 -20.6650481478 -562.3245481299 A1 (1) + 9 75 -20.6650481478 -562.3245481299 B1 (2) + 10 6 -20.6650476126 -562.3245335647 A1 (1) + 11 120 -11.4136575001 -310.5814102310 E B2 (3) + 12 7 -11.4136555422 -310.5813569551 E A1 (1) + 13 8 -11.3979048609 -310.1527591273 A1 (1) + 14 76 -11.3979048609 -310.1527591273 B1 (2) + 15 9 -11.3979047929 -310.1527572775 A1 (1) + 16 10 -4.1282020139 -112.3340877528 A1' A1 (1) + 17 121 -2.7175160050 -73.9473699088 A2'' B2 (3) + 18 77 -2.7046401729 -73.5970007028 E' B1 (2) + 19 11 -2.7046401729 -73.5970007028 E' A1 (1) + 20 12 -1.5282757979 -41.5864986764 A1' A1 (1) + 21 122 -1.5281768264 -41.5838055262 A2'' B2 (3) + 22 13 -1.5046418327 -40.9433857892 A1' A1 (1) + 23 14 -1.5044694193 -40.9386941813 E' A1 (1) + 24 78 -1.5044694193 -40.9386941813 E' B1 (2) + 25 15 -0.8645329778 -23.5251383217 A1' A1 (1) + 26 123 -0.8280259330 -22.5317311273 A2'' B2 (3) + 27 16 -0.8077998188 -21.9813505807 E' A1 (1) + 28 79 -0.8077998188 -21.9813505807 E' B1 (2) + 29 17 -0.8075763763 -21.9752703994 A1' A1 (1) + 30 18 -0.7283538173 -19.8195149746 A1' A1 (1) + 31 162 -0.6681157728 -18.1803544483 E'' A2 (4) + 32 124 -0.6681157728 -18.1803544483 E'' B2 (3) + 33 125 -0.6664197411 -18.1342030794 A2'' B2 (3) + 34 19 -0.6648562396 -18.0916580423 E' A1 (1) + 35 80 -0.6648562396 -18.0916580423 E' B1 (2) + 36 81 -0.6427825463 -17.4910023113 E' B1 (2) + 37 20 -0.6427825463 -17.4910023113 E' A1 (1) + 38 82 -0.6319156123 -17.1952980019 A2' B1 (2) + 39 126 -0.6254834166 -17.0202690591 E'' B2 (3) + 40 163 -0.6254834166 -17.0202690591 E'' A2 (4) + 41 21 -0.6218500126 -16.9213991103 E' A1 (1) + 42 83 -0.6218500126 -16.9213991103 E' B1 (2) + 43 22 -0.6041862243 -16.4407429951 A1' A1 (1) + 44 127 -0.6006489389 -16.3444885648 A2'' B2 (3) + 45 164 -0.4813185195 -13.0973427727 E'' A2 (4) + 46 128 -0.4813185195 -13.0973427727 E'' B2 (3) + 47 84 -0.3438177234 -9.3557558923 E' B1 (2) + 48 23 -0.3438177234 -9.3557558923 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0819436760 2.2298007849 A1' A1 (1) + 50 165 0.0916286560 2.4933424901 E'' A2 (4) + 51 129 0.0916286560 2.4933424901 E'' B2 (3) + 52 130 0.1045468382 2.8448640979 A2'' B2 (3) + 53 85 0.1100104471 2.9935364527 E' B1 (2) + 54 25 0.1100104471 2.9935364528 E' A1 (1) + 55 26 0.1336194992 3.6359714230 E' A1 (1) + 56 86 0.1336194992 3.6359714230 E' B1 (2) + 57 87 0.1380667606 3.7569875570 A2' B1 (2) + 58 131 0.1482078409 4.0329403820 A2'' B2 (3) + 59 88 0.1518516091 4.1320923561 E' B1 (2) + 60 27 0.1518516091 4.1320923562 E' A1 (1) + 61 166 0.2123072540 5.7771740879 E'' A2 (4) + 62 132 0.2123072540 5.7771740879 E'' B2 (3) + 63 28 0.2708721871 7.3708069347 A1' A1 (1) + 64 29 0.3474595530 9.4548551132 A1' A1 (1) + 65 30 0.3740654939 10.1788395699 E' A1 (1) + 66 89 0.3740654939 10.1788395701 E' B1 (2) + 67 133 0.4339307354 11.8078556090 E'' B2 (3) + 68 167 0.4339307354 11.8078556091 E'' A2 (4) + 69 134 0.4767486650 12.9729907092 A2'' B2 (3) + 70 31 0.4859819898 13.2242422495 A1' A1 (1) + 71 32 0.5358828646 14.5821140858 A1' A1 (1) + 72 90 0.5404182945 14.7055294068 E' B1 (2) + 73 33 0.5404182945 14.7055294068 E' A1 (1) + 74 135 0.6522921906 17.7497728863 A2'' B2 (3) + 75 34 0.6763117578 18.4033785388 E' A1 (1) + 76 91 0.6763117578 18.4033785394 E' B1 (2) + 77 35 0.6965783648 18.9548609522 A1' A1 (1) + 78 168 0.7005465909 19.0628418758 E'' A2 (4) + 79 136 0.7005465909 19.0628418758 E'' B2 (3) + 80 36 0.7357446821 20.0206306301 E' A1 (1) + 81 92 0.7357446821 20.0206306301 E' B1 (2) + 82 93 0.7708317937 20.9753994765 A2' B1 (2) + 83 137 0.7782353371 21.1768601320 A2'' B2 (3) + 84 37 0.8389516939 22.8290361975 A1' A1 (1) + 85 38 0.8614574452 23.4414488254 E' A1 (1) + 86 94 0.8614574453 23.4414488255 E' B1 (2) + 87 169 0.8715673596 23.7165535817 E'' A2 (4) + 88 138 0.8715673596 23.7165535818 E'' B2 (3) + 89 139 0.9008046709 24.5121412696 A2'' B2 (3) + 90 39 0.9263447570 25.2071223428 E' A1 (1) + 91 95 0.9263447570 25.2071223430 E' B1 (2) + 92 40 0.9411923074 25.6111447290 A1' A1 (1) + 93 41 0.9910481523 26.9677912412 A1' A1 (1) + 94 42 1.0143568915 27.6020542793 E' A1 (1) + 95 96 1.0143568915 27.6020542794 E' B1 (2) + 96 140 1.0173995247 27.6848485386 A2'' B2 (3) + 97 43 1.0644241934 28.9644548282 A1' A1 (1) + 98 97 1.2180593240 33.1450792693 E' B1 (2) + 99 44 1.2180593240 33.1450792693 E' A1 (1) + 100 170 1.2277085218 33.4076472893 E'' A2 (4) + 101 141 1.2277085218 33.4076472893 E'' B2 (3) + 102 142 1.2470338213 33.9335154252 A2'' B2 (3) + 103 171 1.2511443236 34.0453678788 E'' A2 (4) + 104 143 1.2511443236 34.0453678788 E'' B2 (3) + 105 45 1.2636740960 34.3863203187 E' A1 (1) + 106 98 1.2636740960 34.3863203187 E' B1 (2) + 107 99 1.2882727194 35.0556828926 A2' B1 (2) + 108 172 1.3154722508 35.7958197690 A1'' A2 (4) + 109 46 1.3247886080 36.0493307365 E' A1 (1) + 110 100 1.3247886080 36.0493307365 E' B1 (2) + 111 47 1.3349860262 36.3268165922 A1' A1 (1) + 112 173 1.3470160072 36.6541690172 E'' A2 (4) + 113 144 1.3470160072 36.6541690172 E'' B2 (3) + 114 174 1.3875479441 37.7570990915 E'' A2 (4) + 115 145 1.3875479441 37.7570990915 E'' B2 (3) + 116 48 1.4046105306 38.2213956757 E' A1 (1) + 117 101 1.4046105306 38.2213956759 E' B1 (2) + 118 102 1.4462650815 39.3548736295 A2' B1 (2) + 119 146 1.4518219979 39.5060850127 A2'' B2 (3) + 120 49 1.4861097465 40.4391020871 E' A1 (1) + 121 103 1.4861097465 40.4391020871 E' B1 (2) + 122 175 1.5016212717 40.8611921448 E'' A2 (4) + 123 147 1.5016212717 40.8611921448 E'' B2 (3) + 124 50 1.5802680355 43.0012793876 A1' A1 (1) + 125 51 1.5898995126 43.2633652047 E' A1 (1) + 126 104 1.5898995126 43.2633652053 E' B1 (2) + 127 148 1.6131062344 43.8948522102 A2'' B2 (3) + 128 176 1.7016880584 46.3052861854 E'' A2 (4) + 129 149 1.7016880584 46.3052861854 E'' B2 (3) + 130 52 1.7230218724 46.8858087777 E' A1 (1) + 131 105 1.7230218725 46.8858087781 E' B1 (2) + 132 53 1.7577864865 47.8318020183 A1' A1 (1) + 133 150 1.8191862938 49.5025757153 A2'' B2 (3) + 134 54 1.8396891706 50.0604873586 E' A1 (1) + 135 106 1.8396891706 50.0604873588 E' B1 (2) + 136 55 1.9603018873 53.3425262347 A1' A1 (1) + 137 56 2.1136837242 57.5162582069 A1' A1 (1) + 138 151 2.1311836101 57.9924543115 A2'' B2 (3) + 139 57 2.1484182613 58.4614330129 E' A1 (1) + 140 107 2.1484182613 58.4614330130 E' B1 (2) + 141 58 2.1762746389 59.2194435838 A1' A1 (1) + 142 177 2.2995175024 62.5730523920 E'' A2 (4) + 143 152 2.2995175024 62.5730523920 E'' B2 (3) + 144 59 2.4845713753 67.6086242792 A1' A1 (1) + 145 60 2.5095586498 68.2885625836 E' A1 (1) + 146 108 2.5095586498 68.2885625839 E' B1 (2) + 147 153 2.8412518991 77.3143947629 A2'' B2 (3) + 148 61 2.8921938296 78.7005951652 A1' A1 (1) + 149 178 2.9194804575 79.4431020568 E'' A2 (4) + 150 154 2.9194804575 79.4431020568 E'' B2 (3) + 151 109 2.9215516378 79.4994617400 E' B1 (2) + 152 62 2.9215516378 79.4994617400 E' A1 (1) + 153 179 2.9348373089 79.8609832291 A1'' A2 (4) + 154 63 2.9388845074 79.9711130982 E' A1 (1) + 155 110 2.9388845074 79.9711130982 E' B1 (2) + 156 180 2.9401670595 80.0060131153 E'' A2 (4) + 157 155 2.9401670595 80.0060131153 E'' B2 (3) + 158 64 2.9555149156 80.4236495139 A1' A1 (1) + 159 65 3.0731219136 83.6238986267 E' A1 (1) + 160 111 3.0731219136 83.6238986268 E' B1 (2) + 161 112 3.2291425652 87.8694363938 A2' B1 (2) + 162 181 3.2975786630 89.7316772905 E'' A2 (4) + 163 156 3.2975786630 89.7316772905 E'' B2 (3) + 164 66 3.4706772510 94.4419293335 E' A1 (1) + 165 113 3.4706772510 94.4419293336 E' B1 (2) + 166 157 3.4865154843 94.8729095739 A2'' B2 (3) + 167 182 3.4901893575 94.9728807462 E'' A2 (4) + 168 158 3.4901893575 94.9728807462 E'' B2 (3) + 169 67 3.5687344517 97.1102014190 E' A1 (1) + 170 114 3.5687344517 97.1102014191 E' B1 (2) + 171 68 3.5772115273 97.3408743710 A1' A1 (1) + 172 183 3.7794422564 102.8438522764 E'' A2 (4) + 173 159 3.7794422564 102.8438522764 E'' B2 (3) + 174 69 3.8378362794 104.4328344240 A1' A1 (1) + 175 160 3.8436661660 104.5914737040 A2'' B2 (3) + 176 70 3.8692432924 105.2874626968 E' A1 (1) + 177 115 3.8692432924 105.2874626969 E' B1 (2) + 178 116 3.9568677424 107.6718452005 A2' B1 (2) + 179 71 3.9943189134 108.6909433756 A1' A1 (1) + 180 72 4.2029244028 114.3673873265 E' A1 (1) + 181 117 4.2029244028 114.3673873267 E' B1 (2) + 182 161 4.4685709077 121.5959962197 A2'' B2 (3) + 183 73 4.5211284737 123.0261602997 A1' A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.71/ 0.62 seconds. +--executable xvscf finished with status 0 in 0.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 762 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 4283579 AO integrals were read. + 4652840 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 6960296 AO integrals were read. + 7501543 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 13298504 AO integrals were read. + 14402826 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 8577164 AO integrals were read. + 9321451 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3755088 1 93 3.5772115 1 + 2 -31.9486368 1 94 3.8378363 1 + 3 -27.4242124 1 95 3.8692433 1 + 4 -20.6897486 1 96 3.9943189 1 + 5 -20.6650481 1 97 4.2029244 1 + 6 -20.6650476 1 98 4.5211285 1 + 7 -11.4136555 1 99 0.1100104 2 + 8 -11.3979049 1 100 0.1336195 2 + 9 -11.3979048 1 101 0.1380668 2 + 10 -4.1282020 1 102 0.1518516 2 + 11 -2.7046402 1 103 0.3740655 2 + 12 -1.5282758 1 104 0.5404183 2 + 13 -1.5046418 1 105 0.6763118 2 + 14 -1.5044694 1 106 0.7357447 2 + 15 -0.8645330 1 107 0.7708318 2 + 16 -0.8077998 1 108 0.8614574 2 + 17 -0.8075764 1 109 0.9263448 2 + 18 -0.7283538 1 110 1.0143569 2 + 19 -0.6648562 1 111 1.2180593 2 + 20 -0.6427825 1 112 1.2636741 2 + 21 -0.6218500 1 113 1.2882727 2 + 22 -0.6041862 1 114 1.3247886 2 + 23 -0.3438177 1 115 1.4046105 2 + 24 -27.4242124 2 116 1.4462651 2 + 25 -20.6650481 2 117 1.4861097 2 + 26 -11.3979049 2 118 1.5898995 2 + 27 -2.7046402 2 119 1.7230219 2 + 28 -1.5044694 2 120 1.8396892 2 + 29 -0.8077998 2 121 2.1484183 2 + 30 -0.6648562 2 122 2.5095586 2 + 31 -0.6427825 2 123 2.9215516 2 + 32 -0.6319156 2 124 2.9388845 2 + 33 -0.6218500 2 125 3.0731219 2 + 34 -0.3438177 2 126 3.2291426 2 + 35 -27.4346451 3 127 3.4706773 2 + 36 -20.6897496 3 128 3.5687345 2 + 37 -11.4136575 3 129 3.8692433 2 + 38 -2.7175160 3 130 3.9568677 2 + 39 -1.5281768 3 131 4.2029244 2 + 40 -0.8280259 3 132 0.0916287 3 + 41 -0.6681158 3 133 0.1045468 3 + 42 -0.6664197 3 134 0.1482078 3 + 43 -0.6254834 3 135 0.2123073 3 + 44 -0.6006489 3 136 0.4339307 3 + 45 -0.4813185 3 137 0.4767487 3 + 46 -0.6681158 4 138 0.6522922 3 + 47 -0.6254834 4 139 0.7005466 3 + 48 -0.4813185 4 140 0.7782353 3 + 49 0.0819437 1 141 0.8715674 3 + 50 0.1100104 1 142 0.9008047 3 + 51 0.1336195 1 143 1.0173995 3 + 52 0.1518516 1 144 1.2277085 3 + 53 0.2708722 1 145 1.2470338 3 + 54 0.3474596 1 146 1.2511443 3 + 55 0.3740655 1 147 1.3470160 3 + 56 0.4859820 1 148 1.3875479 3 + 57 0.5358829 1 149 1.4518220 3 + 58 0.5404183 1 150 1.5016213 3 + 59 0.6763118 1 151 1.6131062 3 + 60 0.6965784 1 152 1.7016881 3 + 61 0.7357447 1 153 1.8191863 3 + 62 0.8389517 1 154 2.1311836 3 + 63 0.8614574 1 155 2.2995175 3 + 64 0.9263448 1 156 2.8412519 3 + 65 0.9411923 1 157 2.9194805 3 + 66 0.9910482 1 158 2.9401671 3 + 67 1.0143569 1 159 3.2975787 3 + 68 1.0644242 1 160 3.4865155 3 + 69 1.2180593 1 161 3.4901894 3 + 70 1.2636741 1 162 3.7794423 3 + 71 1.3247886 1 163 3.8436662 3 + 72 1.3349860 1 164 4.4685709 3 + 73 1.4046105 1 165 0.0916287 4 + 74 1.4861097 1 166 0.2123073 4 + 75 1.5802680 1 167 0.4339307 4 + 76 1.5898995 1 168 0.7005466 4 + 77 1.7230219 1 169 0.8715674 4 + 78 1.7577865 1 170 1.2277085 4 + 79 1.8396892 1 171 1.2511443 4 + 80 1.9603019 1 172 1.3154723 4 + 81 2.1136837 1 173 1.3470160 4 + 82 2.1484183 1 174 1.3875479 4 + 83 2.1762746 1 175 1.5016213 4 + 84 2.4845714 1 176 1.7016881 4 + 85 2.5095586 1 177 2.2995175 4 + 86 2.8921938 1 178 2.9194805 4 + 87 2.9215516 1 179 2.9348373 4 + 88 2.9388845 1 180 2.9401671 4 + 89 2.9555149 1 181 3.2975787 4 + 90 3.0731219 1 182 3.4901894 4 + 91 3.4706773 1 183 3.7794423 4 + 92 3.5687345 1 +------------------------------------------------------------------------ + -261.37550876574124 -31.948636753036745 -27.424212411251855 -20.689748594474995 -20.665048147824038 -20.665047612564155 -11.413655542226357 -11.397904860924342 -11.397904792945081 -4.1282020138985409 -2.7046401728638205 -1.5282757978577657 -1.5046418326967379 -1.5044694192676897 -0.86453297783040095 -0.80779981883226526 -0.80757637626663725 -0.72835381734384441 -0.66485623962282570 -0.64278254634104026 -0.62185001260449846 -0.60418622432562263 -0.34381772344038014 -27.424212411251432 -20.665048147823246 -11.397904860924314 -2.7046401728639955 -1.5044694192673849 -0.80779981883172347 -0.66485623962279949 -0.64278254634137189 -0.63191561226965187 -0.62185001260449202 -0.34381772344266864 -27.434645100867755 -20.689749604621305 -11.413657500082680 -2.7175160050418459 -1.5281768263997986 -0.82802593297557936 -0.66811577276562695 -0.66641974106427826 -0.62548341658646267 -0.60064893888603943 -0.48131851954059768 -0.66811577276563505 -0.62548341658624385 -0.48131851954088234 8.1943676000612226E-002 0.11001044705395926 0.13361949921988150 0.15185160913807672 0.27087218706699701 0.34745955302072645 0.37406549385219739 0.48598198978250751 0.53588286458891998 0.54041829445660972 0.67631175777779373 0.69657836478011403 0.73574468213432831 0.83895169392674751 0.86145744524684353 0.92634475698250285 0.94119230737127935 0.99104815233896781 1.0143568915095227 1.0644241934482530 1.2180593240006232 1.2636740959932613 1.3247886080083520 1.3349860261856381 1.4046105305962133 1.4861097465212516 1.5802680354568672 1.5898995125949114 1.7230218724462973 1.7577864864563466 1.8396891706219112 1.9603018872881901 2.1136837242485798 2.1484182613388594 2.1762746389359950 2.4845713753452272 2.5095586497675013 2.8921938296318004 2.9215516378345123 2.9388845073621055 2.9555149156389362 3.0731219136275532 3.4706772509595769 3.5687344517385160 3.5772115272522074 3.8378362793556748 3.8692432923779432 3.9943189134424864 4.2029244028267572 4.5211284737453159 0.11001044705180447 0.13361949922046354 0.13806676058302889 0.15185160913752219 0.37406549385943844 0.54041829445530654 0.67631175779935659 0.73574468213520683 0.77083179374627986 0.86145744525098455 0.92634475698767815 1.0143568915150101 1.2180593239999271 1.2636740959938584 1.2882727194448185 1.3247886080097468 1.4046105306016980 1.4462650814535074 1.4861097465239161 1.5898995126182911 1.7230218724602067 1.8396891706290399 2.1484182613430014 2.5095586497791476 2.9215516378343827 2.9388845073624257 3.0731219136327952 3.2291425651574390 3.4706772509616379 3.5687344517406663 3.8692432923810678 3.9568677423622325 4.2029244028323900 9.1628656046358753E-002 0.10454683821399739 0.14820784091590500 0.21230725402446177 0.43393073536380350 0.47674866501509194 0.65229219056515786 0.70054659094661087 0.77823533705402359 0.87156735962838439 0.90080467094673522 1.0173995247355723 1.2277085217675943 1.2470338213390726 1.2511443236216448 1.3470160071754762 1.3875479440520797 1.4518219978728750 1.5016212716638955 1.6131062344381633 1.7016880584400802 1.8191862937521091 2.1311836101470676 2.2995175023701080 2.8412518991189510 2.9194804574622251 2.9401670594697151 3.2975786629982058 3.4865154843210200 3.4901893575244101 3.7794422563771342 3.8436661659773099 4.4685709077062388 9.1628656046320506E-002 0.21230725402438602 0.43393073536503268 0.70054659094535798 0.87156735962666576 1.2277085217674779 1.2511443236213313 1.3154722508139127 1.3470160071745216 1.3875479440517191 1.5016212716634474 1.7016880584395133 2.2995175023689196 2.9194804574621718 2.9348373088986195 2.9401670594693825 3.2975786629980410 3.4901893575242284 3.7794422563764947 + @CHECKOUT-I, Total execution time (CPU/WALL): 81.63/ 11.90 seconds. +--executable xvtran finished with status 0 in 11.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 762 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 10613719 + PPPH 15036058 + PPHH 5334553 + PHPH 2754153 + PHHH 1957337 + HHHH 182840 + + TOTAL 35878660 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.70/ 2.98 seconds. +--executable xintprc finished with status 0 in 3.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.92/ 1.92 seconds. +--executable xfillfc finished with status 0 in 1.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00137 2.00115 2.00115 2.00023 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98371 1.98352 1.98352 1.98352 1.98342 + 1.96562 1.96524 1.96524 1.96519 1.96474 1.95747 1.94193 1.94193 + 1.94151 1.94115 1.94115 1.94018 1.94018 1.93903 1.93444 1.93444 + 1.93429 1.93429 1.93115 1.91790 1.90165 1.90165 1.87962 1.87962 + 0.11984 0.11984 0.10689 0.10689 0.07852 0.07782 0.07460 0.07398 + 0.07398 0.06358 0.06358 0.02748 0.02606 0.02606 0.02568 0.02384 + 0.02251 0.02251 0.01977 0.01687 0.01687 0.01492 0.01215 0.01215 + 0.01174 0.01168 0.01145 0.01032 0.01032 0.00929 0.00876 0.00876 + 0.00829 0.00826 0.00819 0.00819 0.00801 0.00801 0.00792 0.00792 + 0.00760 0.00760 0.00719 0.00719 0.00717 0.00700 0.00699 0.00628 + 0.00558 0.00558 0.00551 0.00551 0.00540 0.00540 0.00491 0.00490 + 0.00484 0.00484 0.00477 0.00477 0.00460 0.00460 0.00437 0.00422 + 0.00422 0.00380 0.00380 0.00380 0.00379 0.00335 0.00335 0.00320 + 0.00320 0.00282 0.00281 0.00269 0.00269 0.00241 0.00241 0.00234 + 0.00232 0.00232 0.00227 0.00223 0.00223 0.00208 0.00206 0.00206 + 0.00196 0.00196 0.00193 0.00169 0.00146 0.00146 0.00144 0.00144 + 0.00143 0.00124 0.00124 0.00122 0.00120 0.00120 0.00119 0.00119 + 0.00114 0.00113 0.00098 0.00097 0.00094 0.00094 0.00094 0.00081 + 0.00081 0.00063 0.00063 0.00060 0.00056 0.00056 0.00055 0.00051 + 0.00051 0.00045 0.00044 0.00043 0.00043 0.00036 0.00033 0.00029 + 0.00022 0.00022 0.00013 0.00011 0.00011 0.00010 0.00006 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 330.06/ 15.56 seconds. +--executable xdens finished with status 0 in 15.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 762 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.64/ 4.04 seconds. +--executable xanti finished with status 0 in 4.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 762 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 60.08/ 3.04 seconds. +--executable xbcktrn finished with status 0 in 3.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 762 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9036288166 + C #2 z 0.0000000000 + C #3 x -2.4891065941 + C #3 z -1.4370863621 + C #4 z 1.4370863621 + O #5 y 3.4531985430 + O #5 z 0.0000000000 + O #6 x 2.9582579060 + O #6 z 1.7079509984 + O #7 z -1.7079509983 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4518144083 0.0000000000 + C #2 2 0.0000000000 1.4518144083 0.0000000000 + C #3 1 -1.2445532970 0.0000000000 -0.7185431811 + C #3 2 1.2445532970 0.0000000000 -0.7185431811 + C #4 0.0000000000 0.0000000000 1.4370863621 + O #5 1 0.0000000000 1.7265992715 0.0000000000 + O #5 2 0.0000000000 -1.7265992715 0.0000000000 + O #6 1 1.4791289530 0.0000000000 0.8539754992 + O #6 2 -1.4791289530 0.0000000000 0.8539754992 + O #7 0.0000000000 0.0000000000 -1.7079509983 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000003 + C #2 y -6.0646772981 + C #2 z -0.0000000002 + C #3 x -8.0185769095 + C #3 z -4.6295275368 + C #4 z 4.6295275370 + O #5 y -121.8357454215 + O #5 z -0.0000000000 + O #6 x -104.0580358370 + O #6 z -60.0779350020 + O #7 z 60.0779350016 + + + FE#1 0.0000000000 0.0000000000 0.0000000003 + C #2 1 0.0000000000 -3.0323386491 -0.0000000001 + C #2 2 0.0000000000 3.0323386491 -0.0000000001 + C #3 1 -4.0092884548 0.0000000000 -2.3147637684 + C #3 2 4.0092884548 0.0000000000 -2.3147637684 + C #4 0.0000000000 0.0000000000 4.6295275370 + O #5 1 0.0000000000 -60.9178727108 -0.0000000000 + O #5 2 0.0000000000 60.9178727108 -0.0000000000 + O #6 1 -52.0290179185 0.0000000000 -30.0389675010 + O #6 2 52.0290179185 0.0000000000 -30.0389675010 + O #7 0.0000000000 0.0000000000 60.0779350016 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000000 + C #2 y -1.5638021695 + C #2 z 0.0000000000 + C #3 x -1.2377038729 + C #3 z -0.7145886642 + C #4 z 0.7145886642 + O #5 y 1.5962254993 + O #5 z 0.0000000000 + O #6 x 1.3565460100 + O #6 z 0.7832022040 + O #7 z -0.7832022040 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.7819010848 0.0000000000 + C #2 2 0.0000000000 0.7819010848 0.0000000000 + C #3 1 -0.6188519365 0.0000000000 -0.3572943321 + C #3 2 0.6188519365 0.0000000000 -0.3572943321 + C #4 0.0000000000 0.0000000000 0.7145886642 + O #5 1 0.0000000000 0.7981127496 0.0000000000 + O #5 2 0.0000000000 -0.7981127496 0.0000000000 + O #6 1 0.6782730050 0.0000000000 0.3916011020 + O #6 2 -0.6782730050 0.0000000000 0.3916011020 + O #7 0.0000000000 0.0000000000 -0.7832022040 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 1.61 seconds. + 3871 records have been written to the Sort file. + Total length of Sort file : 79270338 words. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000003 + C #2 y -7.8730943468 + C #2 z 0.0000000002 + C #3 x -4.2036289384 + C #3 z -2.4269662996 + C #4 z 2.4269662994 + O #5 y 71.4844723809 + O #5 z 0.0000000000 + O #6 x 60.9130529703 + O #6 z 35.1681675297 + O #7 z -35.1681675294 + + + FE#1 0.0000000000 0.0000000000 -0.0000000003 + C #2 1 0.0000000000 -3.9365471734 0.0000000001 + C #2 2 0.0000000000 3.9365471734 0.0000000001 + C #3 1 -2.1018144692 0.0000000000 -1.2134831498 + C #3 2 2.1018144692 0.0000000000 -1.2134831498 + C #4 0.0000000000 0.0000000000 2.4269662994 + O #5 1 0.0000000000 35.7422361905 0.0000000000 + O #5 2 0.0000000000 -35.7422361905 0.0000000000 + O #6 1 30.4565264851 0.0000000000 17.5840837648 + O #6 2 -30.4565264851 0.0000000000 17.5840837648 + O #7 0.0000000000 0.0000000000 -35.1681675294 + + + Evaluation of 2e integral derivatives required 91.00 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0000097261 + C #2 z -0.0000000000 + C #3 x 0.0000060058 + C #3 z 0.0000034675 + C #4 z -0.0000034675 + O #5 y -0.0000119562 + O #5 z 0.0000000000 + O #6 x -0.0000022356 + O #6 z -0.0000012907 + O #7 z 0.0000012907 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0000048631 -0.0000000000 + C #2 2 0.0000000000 -0.0000048631 -0.0000000000 + C #3 1 0.0000030029 0.0000000000 0.0000017337 + C #3 2 -0.0000030029 0.0000000000 0.0000017337 + C #4 0.0000000000 0.0000000000 -0.0000034675 + O #5 1 0.0000000000 -0.0000059781 0.0000000000 + O #5 2 0.0000000000 0.0000059781 0.0000000000 + O #6 1 -0.0000011178 0.0000000000 -0.0000006454 + O #6 2 0.0000011178 0.0000000000 -0.0000006454 + O #7 0.0000000000 0.0000000000 0.0000012907 + + + Molecular gradient norm 0.175E-04 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 92.59/ 53.49 seconds. +--executable xvdint finished with status 0 in 53.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 12. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000055 + 0.000000000000000 0.000004863055045 -0.000000000000097 + 0.000000000000000 -0.000004863055045 -0.000000000000097 + 0.000003002905042 0.000000000000000 0.000001733728040 + -0.000003002905042 0.000000000000000 0.000001733728040 + 0.000000000000000 0.000000000000000 -0.000003467455806 + 0.000000000000000 -0.000005978102756 0.000000000000008 + 0.000000000000000 0.000005978102756 0.000000000000008 + -0.000001117802413 0.000000000000000 -0.000000645363356 + 0.000001117802413 0.000000000000000 -0.000000645363356 + 0.000000000000000 0.000000000000000 0.000001290726883 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457382246685466 -0.000004863055045 + [rFeCE] 3.458997954363147 -0.000003467455983 + [a90 ] 1.570796326794897 -0.000000000000067 + [rFeCE] 3.458997954363147 -0.000003467455983 + [a120 ] 2.094395102393195 0.000000000000344 + [dn90 ] -1.570796326794897 -0.000000000000250 + [rFeCE] 3.458997954363147 -0.000003467455983 + [a120 ] 2.094395102393195 0.000000000000344 + [d90 ] 1.570796326794897 0.000000000000028 + [rFeCA] 3.457382246685466 -0.000004863055045 + [a90 ] 1.570796326794897 -0.000000000000067 + [dn90 ] -1.570796326794897 -0.000000000000250 + [rFeOA] 5.638573710512954 0.000005978102756 + [a90 ] 1.570796326794897 -0.000000000000067 + [d90 ] 1.570796326794897 0.000000000000028 + [rFeOA] 5.638573710512954 0.000005978102756 + [a90 ] 1.570796326794897 -0.000000000000067 + [dn90 ] -1.570796326794897 -0.000000000000250 + [rFeOE] 5.645605389074347 0.000001290726937 + [a90 ] 1.570796326794897 -0.000000000000067 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.645605389074347 0.000001290726937 + [a90 ] 1.570796326794897 -0.000000000000067 + [d0 ] -0.000000000000000 0.000000000000000 + [rFeOE] 5.645605389074347 0.000001290726937 + [a90 ] 1.570796326794897 -0.000000000000067 + [d0 ] 0.000000000000000 0.000000000000000 + 11 -1 0 **** + Hessian from cycle 11 read. + BFGS update using last two gradients and previous step. + Optimization cycle 12. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.239022 0.056174 -1.078170 -0.044069 + rFeCE 0.056174 1.232302 -0.058024 -1.054140 + rFeOA -1.078170 -0.058024 1.118652 0.031606 + rFeOE -0.044069 -1.054140 0.031606 1.094134 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.581147 0.366750 0.458648 0.563387 + rFeCE 0.359697 -0.581579 -0.562130 0.465181 + rFeOA 0.620088 0.378558 -0.435041 -0.531906 + rFeOE 0.385196 -0.619640 0.533284 -0.428110 + The eigenvalues of the Hessian matrix: + 0.09417 0.11152 2.14161 2.33682 + Gradients along Hessian eigenvectors: + -0.00000 0.00000 -0.00000 -0.00001 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00002. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000048631 -0.0000020295 1.8295678853 1.8295658558 + rFeCE -0.0000034675 0.0000050567 1.8304228810 1.8304279377 + rFeOA 0.0000059781 -0.0000046112 2.9838046949 2.9838000837 + rFeOE 0.0000012907 0.0000042896 2.9875256990 2.9875299886 +-------------------------------------------------------------------------- + Minimum force: 0.000001291 / RMS force: 0.000004274 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83042 2.58800 0.00000 + C [ 4] 1.83042 2.58800 3.17039 0.00000 + C [ 5] 1.83042 2.58800 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65914 2.58800 2.58800 2.58800 + O [ 7] 2.98380 1.15424 3.50051 3.50051 3.50051 + O [ 8] 2.98380 4.81337 3.50051 3.50051 3.50051 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15424 5.96761 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCA= 1.829565855794663 +rFeCE= 1.830427937707052 +a90 = 90.000000000000000 +a120 = 119.999999999999986 +dn90 = -90.000000000000000 +d90 = 90.000000000000000 +rFeOA= 2.983800083699976 +rFeOE= 2.987529988574558 +d0 = 0.000000000000000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 762 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 -3.4573822 -0.0000000 + Electron density 0.0000000 3.4573822 -0.0000000 + Electron density -2.9955801 0.0000000 -1.7294990 + Electron density 2.9955801 0.0000000 -1.7294990 + Electron density -0.0000000 -0.0000000 3.4589980 + Electron density 0.0000000 -5.6385737 -0.0000000 + Electron density 0.0000000 5.6385737 -0.0000000 + Electron density -4.8892377 0.0000000 -2.8228027 + Electron density 4.8892377 0.0000000 -2.8228027 + Electron density -0.0000000 -0.0000000 5.6456054 + Field gradient 0.0000000 0.0000000 0.0000000 + Field gradient 0.0000000 -3.4573822 -0.0000000 + Field gradient 0.0000000 3.4573822 -0.0000000 + Field gradient -2.9955801 0.0000000 -1.7294990 + Field gradient 2.9955801 0.0000000 -1.7294990 + Field gradient -0.0000000 -0.0000000 3.4589980 + Field gradient 0.0000000 -5.6385737 -0.0000000 + Field gradient 0.0000000 5.6385737 -0.0000000 + Field gradient -4.8892377 0.0000000 -2.8228027 + Field gradient 4.8892377 0.0000000 -2.8228027 + Field gradient -0.0000000 -0.0000000 5.6456054 + Potential 0.0000000 0.0000000 0.0000000 + Potential 0.0000000 -3.4573822 -0.0000000 + Potential 0.0000000 3.4573822 -0.0000000 + Potential -2.9955801 0.0000000 -1.7294990 + Potential 2.9955801 0.0000000 -1.7294990 + Potential -0.0000000 -0.0000000 3.4589980 + Potential 0.0000000 -5.6385737 -0.0000000 + Potential 0.0000000 5.6385737 -0.0000000 + Potential -4.8892377 0.0000000 -2.8228027 + Potential 4.8892377 0.0000000 -2.8228027 + Potential -0.0000000 -0.0000000 5.6456054 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.35/ 4.27 seconds. +--executable xvprop finished with status 0 in 4.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 23 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = 0.0000000000 Z = 0.0000000000 + Components of second moment + XX = 545.2077555191 YY = 704.9335091877 ZZ = 545.2077555191 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = -1.1280210029 YY = 2.2560420057 ZZ = -1.1280210028 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = -0.0000000000 YYY = 0.0000000000 ZZZ = -51.6844649968 + XXY = -0.0000000000 XXZ = 51.6844649970 XYY = 0.0000000000 + YYZ = -0.0000000002 XZZ = 0.0000000000 YZZ = -0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 27.0163236859 p**4 = -36.1304252217 Total = -9.1141015358 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.7288451962 + 6 121.7288451962 + 3 121.6240071689 + 5 121.6240071689 + 4 121.6240071689 + 7 297.8644723560 + 8 297.8644723560 + 9 297.8489828294 + 11 297.8489828294 + 10 297.8489828294 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = -0.6268704079 YY = 1.2537408195 ZZ = -0.6268704080 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = 0.4825889474 YY = -0.9651778948 ZZ = 0.4825889474 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = 0.4825889474 YY = -0.9651778948 ZZ = 0.4825889474 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = -0.5721588164 YY = 0.4997234306 ZZ = 0.0724353858 + XY = 0.0000000000 XZ = -0.5582349543 YZ = 0.0000000000 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.5721588164 YY = 0.4997234306 ZZ = 0.0724353858 + XY = -0.0000000000 XZ = 0.5582349543 YZ = 0.0000000000 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3947324869 YY = 0.4997234306 ZZ = -0.8944559175 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.0812305644 YY = -0.1624611287 ZZ = 0.0812305644 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.0812305644 YY = -0.1624611287 ZZ = 0.0812305644 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1417823948 YY = 0.3567543433 ZZ = -0.2149719484 + XY = -0.0000000000 XZ = 0.0633840127 YZ = -0.0000000000 + Z-matrix center 11: + Atomic charge is 8 + XX = -0.1417823948 YY = 0.3567543433 ZZ = -0.2149719484 + XY = 0.0000000000 XZ = -0.0633840127 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.2515667252 YY = 0.3567543433 ZZ = -0.1051876180 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6579889603 + 2 -14.5858449659 + 6 -14.5858449659 + 3 -14.5968335087 + 5 -14.5968335087 + 4 -14.5968335087 + 7 -22.2168460479 + 8 -22.2168460479 + 9 -22.2412586543 + 11 -22.2412586543 + 10 -22.2412586543 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = 0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 543.1847370409 YY = 703.4428955090 ZZ = 543.1847370409 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = -0.8618186031 YY = 1.7236372061 ZZ = -0.8618186030 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = -0.0000000000 YYY = 0.0000000000 ZZZ = -28.6191494713 + XXY = -0.0000000000 XXZ = 28.6191494713 XYY = 0.0000000000 + YYZ = -0.0000000001 XZZ = 0.0000000000 YZZ = -0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 27.0165745735 p**4 = -36.1320602810 Total = -9.1154857076 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.4583180167 + 6 121.4583180167 + 3 121.4475215789 + 5 121.4475215789 + 4 121.4475215789 + 7 297.8446323049 + 8 297.8446323049 + 9 297.8469801030 + 11 297.8469801030 + 10 297.8469801030 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = -0.7481921615 YY = 1.4963843269 ZZ = -0.7481921617 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = 0.3041619743 YY = -0.6083239486 ZZ = 0.3041619743 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = 0.3041619743 YY = -0.6083239486 ZZ = 0.3041619743 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = -0.3858011988 YY = 0.3499040785 ZZ = 0.0358971203 + XY = 0.0000000000 XZ = -0.3652014571 YZ = 0.0000000000 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.3858011988 YY = 0.3499040785 ZZ = 0.0358971203 + XY = -0.0000000000 XZ = 0.3652014571 YZ = 0.0000000000 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.2467462799 YY = 0.3499040785 ZZ = -0.5966503583 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.0430331926 YY = -0.0860663852 ZZ = 0.0430331926 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.0430331926 YY = -0.0860663852 ZZ = 0.0430331926 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1048347883 YY = 0.2073503398 ZZ = -0.1025155514 + XY = -0.0000000000 XZ = -0.0020085181 YZ = 0.0000000000 + Z-matrix center 11: + Atomic charge is 8 + XX = -0.1048347883 YY = 0.2073503398 ZZ = -0.1025155514 + XY = 0.0000000000 XZ = 0.0020085181 YZ = 0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.1013559329 YY = 0.2073503398 ZZ = -0.1059944068 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6529566489 + 2 -14.6244245566 + 6 -14.6244245566 + 3 -14.6380986673 + 5 -14.6380986673 + 4 -14.6380986673 + 7 -22.2180906919 + 8 -22.2180906919 + 9 -22.2325051485 + 11 -22.2325051485 + 10 -22.2325051485 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99998722 + 1 S 1.99974493 + 1 S 2.02785985 + 1 S 0.28608877 + 1 S 0.02100542 + 1 S -0.04465870 + 1 P 1.99996624 + 1 P 2.00370697 + 1 P -0.03900419 + 1 P 0.75374459 + 1 P -0.18773497 + 1 P 1.99995111 + 1 P 1.99817113 + 1 P 0.87788217 + 1 P -1.12925696 + 1 P 0.27948363 + 1 P 1.99996624 + 1 P 2.00370697 + 1 P -0.03900419 + 1 P 0.75374458 + 1 P -0.18773497 + 1 D 0.77931423 + 1 D 0.02092793 + 1 D -0.01626461 + 1 D 1.79478016 + 1 D 0.01037107 + 1 D 0.00649168 + 1 D 1.42806605 + 1 D 0.02296913 + 1 D -0.01177706 + 1 D 0.26112483 + 1 D 0.03777347 + 1 D -0.04150432 + 1 D 1.79478016 + 1 D 0.01037107 + 1 D 0.00649168 + 1 D 0.77931423 + 1 D 0.02092793 + 1 D -0.01626461 + 1 F 0.00026152 + 1 F 0.00097962 + 1 F 0.00153659 + 1 F 0.00088803 + 1 F 0.00017130 + 1 F 0.00034055 + 1 F 0.00119196 + 1 F 0.00088803 + 1 F 0.00097962 + 1 F 0.00066020 + 2 S 2.00300634 + 6 S 2.00300634 + 2 S 1.68606366 + 6 S 1.68606366 + 2 S -0.09538996 + 6 S -0.09538996 + 2 P 0.64131305 + 6 P 0.64131305 + 2 P -0.09628847 + 6 P -0.09628847 + 2 P 1.21511993 + 6 P 1.21511993 + 2 P -0.22527780 + 6 P -0.22527780 + 2 P 0.64131305 + 6 P 0.64131305 + 2 P -0.09628847 + 6 P -0.09628847 + 2 D 0.00589144 + 6 D 0.00589144 + 2 D 0.05820482 + 6 D 0.05820482 + 2 D 0.00078341 + 6 D 0.00078341 + 2 D 0.02199893 + 6 D 0.02199893 + 2 D 0.05820482 + 6 D 0.05820482 + 2 D 0.00589144 + 6 D 0.00589144 + 3 S 2.00294843 + 5 S 2.00294843 + 3 S 1.67257038 + 5 S 1.67257038 + 3 S -0.15341195 + 5 S -0.15341195 + 3 P 1.07175247 + 5 P 1.07175247 + 3 P -0.21017777 + 5 P -0.21017777 + 3 P 0.62612095 + 5 P 0.62612095 + 3 P -0.07616058 + 5 P -0.07616058 + 3 P 0.82324380 + 5 P 0.82324380 + 3 P -0.13696055 + 5 P -0.13696055 + 3 D 0.03373681 + 5 D 0.03373681 + 3 D 0.04175830 + 5 D 0.04175830 + 3 D 0.03869694 + 5 D 0.03869694 + 3 D 0.00648046 + 5 D 0.00648046 + 3 D 0.01418605 + 5 D 0.01418605 + 3 D 0.02399503 + 5 D 0.02399503 + 4 S 2.00294843 + 4 S 1.67257038 + 4 S -0.15341195 + 4 P 0.69898946 + 4 P -0.10035194 + 4 P 0.62612095 + 4 P -0.07616058 + 4 P 1.19600681 + 4 P -0.24678637 + 4 D 0.00727813 + 4 D 0.00039992 + 4 D 0.06238895 + 4 D 0.00648046 + 4 D 0.05554443 + 4 D 0.02676170 + 7 S 2.00199262 + 8 S 2.00199262 + 7 S 1.85365094 + 8 S 1.85365094 + 7 S -0.08297676 + 8 S -0.08297676 + 7 P 1.50446495 + 8 P 1.50446495 + 7 P -0.02189847 + 8 P -0.02189847 + 7 P 1.53139607 + 8 P 1.53139607 + 7 P -0.15908304 + 8 P -0.15908304 + 7 P 1.50446495 + 8 P 1.50446495 + 7 P -0.02189847 + 8 P -0.02189847 + 7 D 0.00175893 + 8 D 0.00175893 + 7 D 0.00732816 + 8 D 0.00732816 + 7 D 0.00000027 + 8 D 0.00000027 + 7 D 0.00703519 + 8 D 0.00703519 + 7 D 0.00732816 + 8 D 0.00732816 + 7 D 0.00175893 + 8 D 0.00175893 + 9 S 2.00200582 + 11 S 2.00200582 + 9 S 1.84892713 + 11 S 1.84892713 + 9 S -0.08015891 + 11 S -0.08015891 + 9 P 1.53268693 + 11 P 1.53268693 + 9 P -0.11877436 + 11 P -0.11877436 + 9 P 1.46753997 + 11 P 1.46753997 + 9 P -0.01713402 + 11 P -0.01713402 + 9 P 1.54687981 + 11 P 1.54687981 + 9 P -0.04979293 + 11 P -0.04979293 + 9 D 0.00529904 + 11 D 0.00529904 + 9 D 0.00549735 + 11 D 0.00549735 + 9 D 0.00761061 + 11 D 0.00761061 + 9 D 0.00171576 + 11 D 0.00171576 + 9 D 0.00183251 + 11 D 0.00183251 + 9 D 0.00270531 + 11 D 0.00270531 + 10 S 2.00200582 + 10 S 1.84892713 + 10 S -0.08015891 + 10 P 1.55397625 + 10 P -0.01530221 + 10 P 1.46753997 + 10 P -0.01713402 + 10 P 1.52559049 + 10 P -0.15326508 + 10 D 0.00175655 + 10 D 0.00000009 + 10 D 0.00691440 + 10 D 0.00171576 + 10 D 0.00732977 + 10 D 0.00694400 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.27340627 + 2 5.82454618 + 6 5.82454618 + 3 5.77877879 + 5 5.77877879 + 4 5.77877879 + 7 8.13532246 + 8 8.13532246 + 9 8.15684003 + 11 8.15684003 + 10 8.15684003 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99998891 + 1 S 1.99977476 + 1 S 2.02199101 + 1 S 0.40787056 + 1 S 0.03484999 + 1 S -0.04516508 + 1 P 1.99997914 + 1 P 2.00158193 + 1 P 0.10885398 + 1 P 0.55020556 + 1 P -0.12926506 + 1 P 1.99997296 + 1 P 1.99600004 + 1 P 0.85757159 + 1 P -0.94686019 + 1 P 0.24072991 + 1 P 1.99997914 + 1 P 2.00158193 + 1 P 0.10885398 + 1 P 0.55020556 + 1 P -0.12926506 + 1 D 0.82447468 + 1 D 0.02348997 + 1 D -0.00337785 + 1 D 1.52379175 + 1 D 0.03926894 + 1 D 0.04843064 + 1 D 1.40336237 + 1 D 0.03541031 + 1 D 0.00779392 + 1 D 0.49117400 + 1 D 0.02313924 + 1 D -0.02909925 + 1 D 1.52379175 + 1 D 0.03926894 + 1 D 0.04843064 + 1 D 0.82447468 + 1 D 0.02348997 + 1 D -0.00337785 + 1 F 0.00148876 + 1 F 0.00315715 + 1 F 0.00375004 + 1 F 0.00294488 + 1 F 0.00344393 + 1 F 0.00299384 + 1 F 0.00191358 + 1 F 0.00294488 + 1 F 0.00315715 + 1 F 0.00174083 + 2 S 2.00349851 + 6 S 2.00349851 + 2 S 1.59985776 + 6 S 1.59985776 + 2 S -0.14004399 + 6 S -0.14004399 + 2 P 0.78549696 + 6 P 0.78549696 + 2 P -0.11176920 + 6 P -0.11176920 + 2 P 1.12791829 + 6 P 1.12791829 + 2 P -0.21034590 + 6 P -0.21034590 + 2 P 0.78549696 + 6 P 0.78549696 + 2 P -0.11176920 + 6 P -0.11176920 + 2 D 0.00811282 + 6 D 0.00811282 + 2 D 0.05754711 + 6 D 0.05754711 + 2 D 0.00427259 + 6 D 0.00427259 + 2 D 0.02390609 + 6 D 0.02390609 + 2 D 0.05754711 + 6 D 0.05754711 + 2 D 0.00811282 + 6 D 0.00811282 + 3 S 2.00347373 + 5 S 2.00347373 + 3 S 1.61562258 + 5 S 1.61562258 + 3 S -0.17862445 + 5 S -0.17862445 + 3 P 1.04862159 + 5 P 1.04862159 + 3 P -0.19879865 + 5 P -0.19879865 + 3 P 0.75117216 + 5 P 0.75117216 + 3 P -0.09400565 + 5 P -0.09400565 + 3 P 0.89354342 + 5 P 0.89354342 + 3 P -0.13869336 + 5 P -0.13869336 + 3 D 0.03247542 + 5 D 0.03247542 + 3 D 0.04247900 + 5 D 0.04247900 + 3 D 0.03874237 + 5 D 0.03874237 + 3 D 0.00884999 + 5 D 0.00884999 + 3 D 0.01688680 + 5 D 0.01688680 + 3 D 0.02307132 + 5 D 0.02307132 + 4 S 2.00347373 + 4 S 1.61562258 + 4 S -0.17862445 + 4 P 0.81600434 + 4 P -0.10864072 + 4 P 0.75117216 + 4 P -0.09400565 + 4 P 1.12616067 + 4 P -0.22885129 + 4 D 0.00908475 + 4 D 0.00409069 + 4 D 0.05731142 + 4 D 0.00884999 + 4 D 0.05527510 + 4 D 0.02789294 + 7 S 2.00214625 + 8 S 2.00214625 + 7 S 1.86578113 + 8 S 1.86578113 + 7 S -0.11955638 + 8 S -0.11955638 + 7 P 1.47958835 + 8 P 1.47958835 + 7 P -0.04791657 + 8 P -0.04791657 + 7 P 1.51381714 + 8 P 1.51381714 + 7 P -0.14642585 + 8 P -0.14642585 + 7 P 1.47958835 + 8 P 1.47958835 + 7 P -0.04791657 + 8 P -0.04791657 + 7 D 0.00408148 + 8 D 0.00408148 + 7 D 0.01056534 + 8 D 0.01056534 + 7 D 0.00369959 + 8 D 0.00369959 + 7 D 0.00892672 + 8 D 0.00892672 + 7 D 0.01056534 + 8 D 0.01056534 + 7 D 0.00408148 + 8 D 0.00408148 + 9 S 2.00215091 + 11 S 2.00215091 + 9 S 1.86392040 + 11 S 1.86392040 + 9 S -0.11855073 + 11 S -0.11855073 + 9 P 1.51115040 + 11 P 1.51115040 + 9 P -0.11792318 + 11 P -0.11792318 + 9 P 1.45797646 + 11 P 1.45797646 + 9 P -0.04780596 + 11 P -0.04780596 + 9 P 1.50423129 + 11 P 1.50423129 + 9 P -0.06761671 + 11 P -0.06761671 + 9 D 0.00745346 + 11 D 0.00745346 + 9 D 0.00872816 + 11 D 0.00872816 + 9 D 0.01075990 + 11 D 0.01075990 + 9 D 0.00403339 + 11 D 0.00403339 + 9 D 0.00537894 + 11 D 0.00537894 + 9 D 0.00508484 + 11 D 0.00508484 + 10 S 2.00215091 + 10 S 1.86392040 + 10 S -0.11855073 + 10 P 1.50077174 + 10 P -0.04246347 + 10 P 1.45797646 + 10 P -0.04780596 + 10 P 1.51460996 + 10 P -0.14307641 + 10 D 0.00407926 + 10 D 0.00370432 + 10 D 0.01040245 + 10 D 0.00403339 + 10 D 0.01040278 + 10 D 0.00881649 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.50090741 + 2 5.88783872 + 6 5.88783872 + 3 5.86481626 + 5 5.86481626 + 4 5.86481627 + 7 8.02102581 + 8 8.02102581 + 9 8.02897158 + 11 8.02897158 + 10 8.02897158 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.21/ 0.25 seconds. +--executable xprops finished with status 0 in 0.27 seconds (walltime). + The final electronic energy is -1828.078580117990668 a.u. + This computation required 14681.42 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Tue 04 Mar 2025 06:25:59 PM PST +Total of 14682 seconds elapsed for this process. diff --git a/14433/Opt/VDZ/FeCO5/ZMAT b/14433/Opt/VDZ/FeCO5/ZMAT new file mode 100644 index 0000000..c3c443c --- /dev/null +++ b/14433/Opt/VDZ/FeCO5/ZMAT @@ -0,0 +1,47 @@ +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +C:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Opt/VTZ/CO/GENBAS b/14433/Opt/VTZ/CO/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Opt/VTZ/CO/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/Opt/VTZ/CO/Opt_CO.err b/14433/Opt/VTZ/CO/Opt_CO.err new file mode 100644 index 0000000..69055f8 --- /dev/null +++ b/14433/Opt/VTZ/CO/Opt_CO.err @@ -0,0 +1,3 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/VTZ/CO/Opt_CO.out b/14433/Opt/VTZ/CO/Opt_CO.out new file mode 100644 index 0000000..aa7f656 --- /dev/null +++ b/14433/Opt/VTZ/CO/Opt_CO.out @@ -0,0 +1,1413 @@ + --invoking executable-- +/opt/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 + + node020 + Wed 05 Mar 2025 11:16:38 AM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on CO +C +O 1 rCO* + +rCO = 1.144618043127180 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ 500000000 words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 2 entries found in Z-matrix + Job Title : Optimization on CO + There are 1 unique internal coordinates. + Of these, 1 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + C + O 1 rCO + *Initial values for internal coordinates* + Name Value + rCO 1.1446180431 +-------------------------------------------------------------------------------- + Rotational constants (in cm-1): + 1.8766848796 1.8766848796 + Rotational constants (in MHz): + 56261.6051763259 56261.6051763259 +******************************************************************************** + The full molecular point group is CXv . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 22.191246200002208 a.u. + *There is 1 degree of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 1 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + C 6 -0.00000000 0.00000000 1.23584022 + O 8 0.00000000 0.00000000 -0.92717485 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C O + [ 1] [ 2] + C [ 1] 0.00000 + O [ 2] 1.14462 0.00000 + rotcon2 + Rotational constants (in cm-1): + 1.8766848796 0.0000000000 + Rotational constants (in MHz): + 56261.6051763259 0.0000000000 + ECPDATA file not present. Using default ECPDATA. + There are 2 frozen-core orbitals. + There are 28 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.48/ 0.25 seconds. +--executable xjoda finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol + +Running with 4 threads/proc + + 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) *** +Optimization on CO + 2 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 -0.000000000000000 0.000000000000000 1.235840218818948 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #2 0.000000000000000 0.000000000000000 -0.927174853313198 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 22.1912462000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.00 SECONDS. + @TWOEL-I, 3781 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 7776 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4860 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 2708 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 19125. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.04 seconds. +--executable xvmol finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.00 seconds. +--executable xvmol2ja finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 28 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 14 + 2 6 + 3 6 + 4 2 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: CXv + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 71522 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 5 1 1 0 + Beta population by irrep: 5 1 1 0 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 22.191246200002212 0.0000000000D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 1 -102.308066707742370 0.1125399031D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 2 -99.599129833376779 0.1095116221D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 3 -103.563008754147901 0.9815224547D+01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 4 -99.281856132284787 0.1031378576D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 5 -103.277285520684060 0.1040828228D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 6 -99.253809724380844 0.1060828666D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 7 -103.269712873956763 0.1061044668D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 8 -99.254033272910334 0.1061671250D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 9 -112.500531706734051 0.9823067909D+01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 10 -112.692735590723601 0.5376225481D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 11 -112.745896637948334 0.2332027026D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 12 -112.747044244464462 0.4571854019D-01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 13 -112.747128843713597 0.2792731466D-01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 14 -112.747134605980818 0.5897345040D-02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 15 -112.747134739859263 0.7102026925D-03 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 16 -112.747134741002441 0.7355890246D-04 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 17 -112.747134741012445 0.3342640982D-05 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 18 -112.747134741012559 0.7002565849D-06 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 19 -112.747134741012530 0.1136235781D-06 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 20 -112.747134741012729 0.1865612931D-07 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 21 -112.747134741012843 0.1958946116D-08 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 22 -112.747134741013014 0.5240212708D-09 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 23 -112.747134741012871 0.1291375895D-09 + current occupation vector + 5 1 1 0 + 5 1 1 0 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 14.000000000000004 + E(SCF)= -112.747134741012843 0.2815059297D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6697015789 -562.4511744262 SG+ A1 (1) + 2 2 -11.3733124728 -309.4835662254 SG+ A1 (1) + 3 3 -1.5115647948 -41.1317691657 SG+ A1 (1) + 4 4 -0.8005908117 -21.7851835227 SG+ A1 (1) + 5 15 -0.6273717753 -17.0716539126 PI B1 (2) + 6 21 -0.6273717753 -17.0716539126 PI B2 (3) + 7 5 -0.5507009087 -14.9853335652 SG+ A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 8 16 0.1478926483 4.0243635544 PI B1 (2) + 9 22 0.1478926483 4.0243635544 PI B2 (3) + 10 6 0.3813730818 10.3776891485 SG+ A1 (1) + 11 17 0.6716031544 18.2752509284 PI B1 (2) + 12 23 0.6716031544 18.2752509284 PI B2 (3) + 13 7 0.7247599932 19.7217220466 SG+ A1 (1) + 14 8 0.9956617103 27.0933325347 SG+ A1 (1) + 15 9 1.0597364252 28.8368941688 SG+ A1 (1) + 16 24 1.2272257876 33.3945114260 PI B2 (3) + 17 18 1.2272257876 33.3945114260 PI B1 (2) + 18 10 1.3438075167 36.5668615533 DE A1 (1) + 19 27 1.3438075167 36.5668615533 DE A2 (4) + 20 19 1.5451186131 42.0448149791 PI B1 (2) + 21 25 1.5451186131 42.0448149791 PI B2 (3) + 22 11 1.9385817359 52.7514908673 SG+ A1 (1) + 23 12 2.3096381699 62.8484497559 SG+ A1 (1) + 24 28 2.9350073868 79.8656112839 DE A2 (4) + 25 13 2.9350073868 79.8656112839 DE A1 (1) + 26 26 3.4102256881 92.7969586800 PI B2 (3) + 27 20 3.4102256881 92.7969586800 PI B1 (2) + 28 14 3.8480498070 104.7107586410 SG+ A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.02 seconds. +--executable xvscf finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 3814 MB of main memory. + Full RHF integral transformation + The following 2 MOs will be dropped: + 1 2 + There are 26 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 3781 AO integrals were read. + 2754 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 4860 AO integrals were read. + 4048 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7776 AO integrals were read. + 6299 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 2708 AO integrals were read. + 2448 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5115648 1 14 3.8480498 1 + 2 -0.8005908 1 15 0.1478926 2 + 3 -0.5507009 1 16 0.6716032 2 + 4 -0.6273718 2 17 1.2272258 2 + 5 -0.6273718 3 18 1.5451186 2 + 6 0.3813731 1 19 3.4102257 2 + 7 0.7247600 1 20 0.1478926 3 + 8 0.9956617 1 21 0.6716032 3 + 9 1.0597364 1 22 1.2272258 3 + 10 1.3438075 1 23 1.5451186 3 + 11 1.9385817 1 24 3.4102257 3 + 12 2.3096382 1 25 1.3438075 4 + 13 2.9350074 1 26 2.9350074 4 +------------------------------------------------------------------------ + -1.5115647948176294 -0.80059081166284696 -0.55070090869495092 -0.62737177532098731 -0.62737177532098698 0.38137308184505786 0.72475999315115813 0.99566171026299433 1.0597364251885608 1.3438075167227646 1.9385817358818060 2.3096381698801540 2.9350073867927939 3.8480498070155011 0.14789264828223447 0.67160315444888974 1.2272257876462256 1.5451186130826049 3.4102256881197608 0.14789264828223458 0.67160315444889518 1.2272257876462249 1.5451186130826069 3.4102256881197581 1.3438075167227717 2.9350073867927913 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.01 seconds. +--executable xvtran finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 3814 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6655 + PPPH 5986 + PPHH 1448 + PHPH 961 + PHHH 450 + HHHH 49 + + TOTAL 15549 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -112.747134741013 a.u. + E2(AA) = -0.038401188515 a.u. + E2(AB) = -0.212856005188 a.u. + E2(TOT) = -0.289658382218 a.u. + Total MP2 energy = -113.036793123231 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 5 20 20]-0.06844 [ 4 4 15 15]-0.06844 [ 4 5 15 20]-0.05514 +[ 5 4 20 15]-0.05514 [ 3 3 20 20]-0.04086 [ 3 3 15 15]-0.04086 +[ 3 3 7 7]-0.03826 [ 4 4 17 17]-0.02812 [ 5 5 22 22]-0.02812 +[ 5 5 22 20]-0.02392 [ 5 5 20 22]-0.02392 [ 4 4 15 17]-0.02392 +[ 4 4 17 15]-0.02392 [ 2 2 9 9]-0.02270 [ 5 4 22 17]-0.02182 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2977 symmetry allowed elements): 0.2640660377. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.01 seconds. +--executable xintprc finished with status 0 in 0.03 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -0.289658382218 a.u. + The total correlation energy is -0.282449454067 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.33504723E-01. + Largest element of DIIS residual : 0.33504723E-01. + The total correlation energy is -0.295599171573 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.10267245E-01. + Largest element of DIIS residual : -0.80940786E-02. + The total correlation energy is -0.294858614540 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53976990E-02. + Largest element of DIIS residual : 0.23956446E-02. + The total correlation energy is -0.296604825766 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.70389987E-03. + Largest element of DIIS residual : 0.52090277E-03. + The total correlation energy is -0.296735023167 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.28449092E-03. + Largest element of DIIS residual : 0.57891022E-04. + The total correlation energy is -0.296745161203 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35405342E-04. + Largest element of DIIS residual : 0.24995609E-04. + The total correlation energy is -0.296747241307 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12616911E-04. + Largest element of DIIS residual : -0.38778782E-05. + The total correlation energy is -0.296747389613 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.46254593E-05. + Largest element of DIIS residual : 0.38431285E-05. + The total correlation energy is -0.296748074915 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.71544687E-06. + Largest element of DIIS residual : 0.53637923E-06. + The total correlation energy is -0.296748002238 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.50239973E-06. + Largest element of DIIS residual : 0.19966094E-06. + The total correlation energy is -0.296748038008 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.42945337E-07. + Largest element of DIIS residual : 0.35733100E-07. + The total correlation energy is -0.296748042953 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.18742043E-07. + Largest element of DIIS residual : -0.72600306E-08. + The total correlation energy is -0.296748042467 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.37189408E-08. + Largest element of DIIS residual : 0.27189905E-08. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.296748042442 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 5 20 ] 0.03760 [ 4 15 ] 0.03760 [ 4 16 ] 0.01737 +[ 5 21 ] 0.01737 [ 3 6 ] 0.01173 [ 4 17 ]-0.00939 +[ 5 22 ]-0.00939 [ 4 18 ] 0.00848 [ 5 23 ] 0.00848 +[ 3 8 ]-0.00778 [ 2 8 ] 0.00617 [ 3 9 ] 0.00456 +[ 1 12 ]-0.00415 [ 2 9 ]-0.00408 [ 4 19 ] 0.00346 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 37 symmetry allowed elements): 0.0641670681. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 5 20 20]-0.07877 [ 4 4 15 15]-0.07877 [ 3 3 15 15]-0.06121 +[ 3 3 20 20]-0.06121 [ 5 4 20 15]-0.05206 [ 4 5 15 20]-0.05206 +[ 3 3 7 7]-0.04621 [ 4 4 17 17]-0.02765 [ 5 5 22 22]-0.02765 +[ 5 5 22 20]-0.02714 [ 5 5 20 22]-0.02714 [ 4 4 17 15]-0.02714 +[ 4 4 15 17]-0.02714 [ 3 3 18 15]-0.02515 [ 3 3 15 18]-0.02515 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2977 symmetry allowed elements): 0.2983792415. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.289658382218 -113.036793123231 DIIS + 1 -0.282449454067 -113.029584195080 DIIS + 2 -0.295599171573 -113.042733912586 DIIS + 3 -0.294858614540 -113.041993355553 DIIS + 4 -0.296604825766 -113.043739566779 DIIS + 5 -0.296735023167 -113.043869764180 DIIS + 6 -0.296745161203 -113.043879902216 DIIS + 7 -0.296747241307 -113.043881982320 DIIS + 8 -0.296747389613 -113.043882130626 DIIS + 9 -0.296748074915 -113.043882815928 DIIS + 10 -0.296748002238 -113.043882743251 DIIS + 11 -0.296748038008 -113.043882779020 DIIS + 12 -0.296748042953 -113.043882783966 DIIS + 13 -0.296748042442 -113.043882783455 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -113.043882783455 + E(CCSD + T(CCSD)) = -113.056665110115 + E(CCSD(T)) = -113.054975980122 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.05 seconds. +--executable xvcc finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 3814 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.30782278E-01. + Largest element of DIIS residual : -0.30782278E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.96230007E-02. + Largest element of DIIS residual : -0.25059389E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12790157E-02. + Largest element of DIIS residual : -0.41226320E-03. + Convergence information after 4 iterations: + Largest element of residual vector : -0.26389476E-03. + Largest element of DIIS residual : -0.87080571E-04. + Convergence information after 5 iterations: + Largest element of residual vector : -0.53191881E-04. + Largest element of DIIS residual : 0.22416727E-04. + Convergence information after 6 iterations: + Largest element of residual vector : -0.10311527E-04. + Largest element of DIIS residual : -0.66999547E-05. + Convergence information after 7 iterations: + Largest element of residual vector : -0.38921747E-05. + Largest element of DIIS residual : -0.18676868E-05. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11204148E-05. + Largest element of DIIS residual : -0.38345012E-06. + Convergence information after 9 iterations: + Largest element of residual vector : -0.20050495E-06. + Largest element of DIIS residual : -0.11434316E-06. + Convergence information after 10 iterations: + Largest element of residual vector : -0.64828580E-07. + Largest element of DIIS residual : -0.48430360E-07. + Convergence information after 11 iterations: + Largest element of residual vector : -0.24506448E-07. + Largest element of DIIS residual : -0.13404294E-07. + Convergence information after 12 iterations: + Largest element of residual vector : -0.79947072E-08. + Largest element of DIIS residual : -0.43936384E-08. + Amplitude equations converged in 12 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.02 seconds. +--executable xlambda finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 3814 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 28 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 14 + 2 6 + 3 6 + 4 2 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: CXv + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 5 1 1 0 + Beta population by irrep: 5 1 1 0 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 71522 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -112.747134741012871 0.0000000000D+00 + + + calling reload -8944076694213 -8944076694241 -8944076693279 -8944076692495 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 14.000000000000004 + E(SCF)= -112.747134741012871 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6697015789 -562.4511744262 SG+ A1 (1) + 2 2 -11.3733124728 -309.4835662254 SG+ A1 (1) + 3 3 -1.5115647948 -41.1317691657 SG+ A1 (1) + 4 4 -0.8005908117 -21.7851835227 SG+ A1 (1) + 5 15 -0.6273717753 -17.0716539126 PI B1 (2) + 6 21 -0.6273717753 -17.0716539126 PI B2 (3) + 7 5 -0.5507009087 -14.9853335652 SG+ A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 8 16 0.1478926483 4.0243635544 PI B1 (2) + 9 22 0.1478926483 4.0243635544 PI B2 (3) + 10 6 0.3813730818 10.3776891485 SG+ A1 (1) + 11 17 0.6716031544 18.2752509284 PI B1 (2) + 12 23 0.6716031544 18.2752509284 PI B2 (3) + 13 7 0.7247599932 19.7217220466 SG+ A1 (1) + 14 8 0.9956617103 27.0933325347 SG+ A1 (1) + 15 9 1.0597364252 28.8368941688 SG+ A1 (1) + 16 24 1.2272257876 33.3945114260 PI B2 (3) + 17 18 1.2272257876 33.3945114260 PI B1 (2) + 18 10 1.3438075167 36.5668615533 DE A1 (1) + 19 27 1.3438075167 36.5668615533 DE A2 (4) + 20 19 1.5451186131 42.0448149791 PI B1 (2) + 21 25 1.5451186131 42.0448149791 PI B2 (3) + 22 11 1.9385817359 52.7514908673 SG+ A1 (1) + 23 12 2.3096381699 62.8484497559 SG+ A1 (1) + 24 28 2.9350073868 79.8656112839 DE A2 (4) + 25 13 2.9350073868 79.8656112839 DE A1 (1) + 26 26 3.4102256881 92.7969586800 PI B2 (3) + 27 20 3.4102256881 92.7969586800 PI B1 (2) + 28 14 3.8480498070 104.7107586410 SG+ A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.03 seconds. +--executable xvscf finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 3814 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 3781 AO integrals were read. + 4581 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 4860 AO integrals were read. + 5258 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7776 AO integrals were read. + 8273 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 2708 AO integrals were read. + 2880 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6697016 1 15 2.9350074 1 + 2 -11.3733125 1 16 3.8480498 1 + 3 -1.5115648 1 17 0.1478926 2 + 4 -0.8005908 1 18 0.6716032 2 + 5 -0.5507009 1 19 1.2272258 2 + 6 -0.6273718 2 20 1.5451186 2 + 7 -0.6273718 3 21 3.4102257 2 + 8 0.3813731 1 22 0.1478926 3 + 9 0.7247600 1 23 0.6716032 3 + 10 0.9956617 1 24 1.2272258 3 + 11 1.0597364 1 25 1.5451186 3 + 12 1.3438075 1 26 3.4102257 3 + 13 1.9385817 1 27 1.3438075 4 + 14 2.3096382 1 28 2.9350074 4 +------------------------------------------------------------------------ + -20.669701578867784 -11.373312472803113 -1.5115647948176294 -0.80059081166284696 -0.55070090869495092 -0.62737177532098731 -0.62737177532098698 0.38137308184505786 0.72475999315115813 0.99566171026299433 1.0597364251885608 1.3438075167227646 1.9385817358818060 2.3096381698801540 2.9350073867927939 3.8480498070155011 0.14789264828223447 0.67160315444888974 1.2272257876462256 1.5451186130826049 3.4102256881197608 0.14789264828223458 0.67160315444889518 1.2272257876462249 1.5451186130826069 3.4102256881197581 1.3438075167227717 2.9350073867927913 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.01 seconds. +--executable xvtran finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 3814 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6655 + PPPH 8365 + PPHH 2785 + PHPH 1787 + PHHH 1216 + HHHH 184 + + TOTAL 20992 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.01 seconds. +--executable xintprc finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xfillfc finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 16 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00002 2.00001 1.98428 1.96814 1.94143 1.93648 1.93648 0.06628 + 0.06628 0.02418 0.01214 0.00854 0.00742 0.00742 0.00650 0.00624 + 0.00624 0.00483 0.00483 0.00218 0.00200 0.00200 0.00172 0.00172 + 0.00106 0.00067 0.00067 0.00022 + Trace of density matrix : 14.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.02 seconds. +--executable xdens finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xanti finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xbcktrn finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 3814 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + C #1 z -1.7579482606 + O #2 z 1.7579482606 + + + C #1 0.0000000000 0.0000000000 -1.7579482606 + O #2 0.0000000000 0.0000000000 1.7579482606 + + + + Nuclear attraction integral gradient + ------------------------------------ + + C #1 z 26.4362094809 + O #2 z -26.4362094809 + + + C #1 0.0000000000 0.0000000000 26.4362094809 + O #2 0.0000000000 0.0000000000 -26.4362094809 + + + + Reorthonormalization gradient + ----------------------------- + + C #1 z -0.7705572021 + O #2 z 0.7705572021 + + + C #1 0.0000000000 0.0000000000 -0.7705572021 + O #2 0.0000000000 0.0000000000 0.7705572021 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.06500667 -0.16523050 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 0.13 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + C #1 z -13.6482991595 + O #2 z 13.6482991595 + + + C #1 0.0000000000 0.0000000000 -13.6482991595 + O #2 0.0000000000 0.0000000000 13.6482991595 + + + Evaluation of 2e integral derivatives required 0.11 seconds. + + Molecular gradient + ------------------ + + C #1 z 0.0000005272 + O #2 z -0.0000005272 + + + C #1 0.0000000000 0.0000000000 0.0000005272 + O #2 0.0000000000 0.0000000000 -0.0000005272 + + + Molecular gradient norm 0.746E-06 + + Total dipole moment + ------------------- + + au Debye + + z -0.06736418 -0.17122271 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.08 seconds. +--executable xvdint finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000527236304 + 0.000000000000000 0.000000000000000 -0.000000527236304 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rCO ] 2.163015072132147 0.000000527236304 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + Hessian matrix in totally symmetric symmetry coordinates: + rCO + rCO 1.000000 + The eigenvectors of the Hessian matrix: + 1 + rCO 1.000000 + The eigenvalues of the Hessian matrix: + 1.00000 + Gradients along Hessian eigenvectors: + 0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00000. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rCO 0.0000005272 -0.0000002790 1.1446182774 1.1446179984 +-------------------------------------------------------------------------- + Minimum force: 0.000000527 / RMS force: 0.000000527 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + C O + [ 1] [ 2] + C [ 1] 0.00000 + O [ 2] 1.14462 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on CO +C +O 1 rCO* + +rCO = 1.144617998380277 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 3814 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.0000000 0.0000000 1.2358402 + Electron density 0.0000000 0.0000000 -0.9271749 + Field gradient -0.0000000 0.0000000 1.2358402 + Field gradient 0.0000000 0.0000000 -0.9271749 + Potential -0.0000000 0.0000000 1.2358402 + Potential 0.0000000 0.0000000 -0.9271749 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.06 seconds. +--executable xvprop finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 5 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = 0.0000000000 Y = 0.0000000000 Z = 0.1235654289 + Components of second moment + XX = 7.4865600227 YY = 7.4865600227 ZZ = 25.0673750014 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 0.7698915155 YY = 0.7698915155 ZZ = -1.5397830311 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -4.1052613563 + XXY = 0.0000000000 XXZ = 2.0526306782 XYY = 0.0000000000 + YYZ = 2.0526306782 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 0.2605027414 p**4 = -0.3270645478 Total = -0.0665618063 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 121.8191508663 + 2 297.9245490261 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 6 + XX = 0.4972941524 YY = 0.4972941524 ZZ = -0.9945883047 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 8 + XX = 0.2369114207 YY = 0.2369114207 ZZ = -0.4738228413 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -14.6284065641 + 2 -22.2390277995 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = 0.0000000000 Y = 0.0000000000 Z = -0.0673641838 + Components of second moment + XX = 7.5154995191 YY = 7.5154995191 ZZ = 25.0598409480 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 0.7516547407 YY = 0.7516547407 ZZ = -1.5033094814 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -3.2247632177 + XXY = 0.0000000000 XXZ = 1.6123816088 XYY = 0.0000000000 + YYZ = 1.6123816088 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 0.2604794738 p**4 = -0.3271223476 Total = -0.0666428738 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 121.7504140350 + 2 297.9413310859 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 6 + XX = 0.3800524606 YY = 0.3800524606 ZZ = -0.7601049212 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 8 + XX = 0.2617786267 YY = 0.2617786267 ZZ = -0.5235572532 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -14.6727435693 + 2 -22.2285809530 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00130113 + 1 S 1.78460704 + 1 S -0.01422083 + 1 P 0.55694774 + 1 P -0.08104149 + 1 P 0.55694774 + 1 P -0.08104149 + 1 P 1.21905824 + 1 P -0.19057299 + 1 D 0.00580340 + 1 D 0.00000000 + 1 D 0.04682544 + 1 D 0.00580340 + 1 D 0.04682544 + 1 D 0.02321358 + 2 S 2.00129680 + 2 S 1.86709950 + 2 S -0.12615139 + 2 P 1.48546560 + 2 P -0.01538921 + 2 P 1.48546560 + 2 P -0.01538921 + 2 P 1.56286538 + 2 P -0.15052240 + 2 D 0.00173653 + 2 D 0.00000000 + 2 D 0.00719192 + 2 D 0.00173653 + 2 D 0.00719192 + 2 D 0.00694610 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 5.88045634 + 2 8.11954366 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00168512 + 1 S 1.73985866 + 1 S 0.03836414 + 1 P 0.65126071 + 1 P -0.09475661 + 1 P 0.65126071 + 1 P -0.09475661 + 1 P 1.15633586 + 1 P -0.17694983 + 1 D 0.00794229 + 1 D 0.00318027 + 1 D 0.04518030 + 1 D 0.00794229 + 1 D 0.04518030 + 1 D 0.02540863 + 2 S 2.00142769 + 2 S 1.87735036 + 2 S -0.15455438 + 2 P 1.45379107 + 2 P -0.04697955 + 2 P 1.45379107 + 2 P -0.04697955 + 2 P 1.55513682 + 2 P -0.14131105 + 2 D 0.00403495 + 2 D 0.00365338 + 2 D 0.01031750 + 2 D 0.00403495 + 2 D 0.01031750 + 2 D 0.00883302 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 6.00713623 + 2 7.99286377 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.02 seconds. +--executable xprops finished with status 0 in 0.03 seconds (walltime). + The final electronic energy is -113.054975980122435 a.u. + This computation required 0.89 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Wed 05 Mar 2025 11:16:39 AM PST +Total of 1 seconds elapsed for this process. diff --git a/14433/Opt/VTZ/CO/Opt_CO.sh b/14433/Opt/VTZ/CO/Opt_CO.sh new file mode 100644 index 0000000..01e0ff1 --- /dev/null +++ b/14433/Opt/VTZ/CO/Opt_CO.sh @@ -0,0 +1,66 @@ +#!/bin/bash +#SBATCH --job-name=Opt_CO.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --mem=4G +#SBATCH --output=Opt_CO.out +#SBATCH --error=Opt_CO.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_CO.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=4 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_CO20250305112127 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_CO20250305112127 +if [ -e Opt_CO20250305112127/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_CO20250305112127 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_CO.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_CO.out $JOBPATH/Opt_CO.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_CO20250305112127 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/VTZ/CO/ZMAT b/14433/Opt/VTZ/CO/ZMAT new file mode 100644 index 0000000..cf8dc1a --- /dev/null +++ b/14433/Opt/VTZ/CO/ZMAT @@ -0,0 +1,21 @@ +Optimization on CO +C +O 1 rCO* + +rCO = 1.144618043127180 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Opt/VTZ/FeCO4-C2v-S0/GENBAS b/14433/Opt/VTZ/FeCO4-C2v-S0/GENBAS new file mode 100644 index 0000000..3387816 --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C2v-S0/GENBAS @@ -0,0 +1,154 @@ +C:cc-pVTZ +cc-pVTZ + + 4 + 0 1 2 3 + 4 3 2 1 + 10 5 2 1 + +8.236000D+03 1.235000D+03 2.808000D+02 7.927000D+01 2.559000D+01 +8.997000D+00 3.319000D+00 9.059000D-01 3.643000D-01 1.285000D-01 + +5.310000D-04 0.000000D+00 -1.130000D-04 0.000000D+00 +4.108000D-03 0.000000D+00 -8.780000D-04 0.000000D+00 +2.108700D-02 0.000000D+00 -4.540000D-03 0.000000D+00 +8.185300D-02 0.000000D+00 -1.813300D-02 0.000000D+00 +2.348170D-01 0.000000D+00 -5.576000D-02 0.000000D+00 +4.344010D-01 0.000000D+00 -1.268950D-01 0.000000D+00 +3.461290D-01 0.000000D+00 -1.703520D-01 0.000000D+00 +3.937800D-02 1.000000D+00 1.403820D-01 0.000000D+00 +-8.983000D-03 0.000000D+00 5.986840D-01 0.000000D+00 +2.385000D-03 0.000000D+00 3.953890D-01 1.000000D+00 + +1.871000D+01 4.133000D+00 1.200000D+00 3.827000D-01 1.209000D-01 + +0.000000D+00 1.403100D-02 0.000000D+00 +0.000000D+00 8.686600D-02 0.000000D+00 +0.000000D+00 2.902160D-01 0.000000D+00 +1.000000D+00 5.010080D-01 0.000000D+00 +0.000000D+00 3.434060D-01 1.000000D+00 + +1.097000D+00 3.180000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +7.610000D-01 + +1.0000000 + +O:cc-pVTZ +cc-pVTZ + + 4 + 0 1 2 3 + 4 3 2 1 + 10 5 2 1 + +1.533000D+04 2.299000D+03 5.224000D+02 1.473000D+02 4.755000D+01 +1.676000D+01 6.207000D+00 1.752000D+00 6.882000D-01 2.384000D-01 + +5.080000D-04 0.000000D+00 -1.150000D-04 0.000000D+00 +3.929000D-03 0.000000D+00 -8.950000D-04 0.000000D+00 +2.024300D-02 0.000000D+00 -4.636000D-03 0.000000D+00 +7.918100D-02 0.000000D+00 -1.872400D-02 0.000000D+00 +2.306870D-01 0.000000D+00 -5.846300D-02 0.000000D+00 +4.331180D-01 0.000000D+00 -1.364630D-01 0.000000D+00 +3.502600D-01 0.000000D+00 -1.757400D-01 0.000000D+00 +4.272800D-02 1.000000D+00 1.609340D-01 0.000000D+00 +-8.154000D-03 0.000000D+00 6.034180D-01 0.000000D+00 +2.381000D-03 0.000000D+00 3.787650D-01 1.000000D+00 + +3.446000D+01 7.749000D+00 2.280000D+00 7.156000D-01 2.140000D-01 + +0.000000D+00 1.592800D-02 0.000000D+00 +0.000000D+00 9.974000D-02 0.000000D+00 +0.000000D+00 3.104920D-01 0.000000D+00 +1.000000D+00 4.910260D-01 0.000000D+00 +0.000000D+00 3.363370D-01 1.000000D+00 + +2.314000D+00 6.450000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +1.428000D+00 + +1.0000000 + +Fe:cc-pVTZ +cc-pVTZ + + 5 + 0 1 2 3 4 + 7 6 4 2 1 + 20 16 8 2 1 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 -6.966042D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 -5.568036D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 -2.813684D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 -1.252418D-04 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 -4.260787D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 -1.499060D-03 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 -3.979103D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 -1.185686D-02 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 -2.346734D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 -5.467736D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 -4.393820D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 -2.376103D-02 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 3.435928D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 3.192960D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 -1.343207D-01 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 -2.221020D+00 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 2.571142D+00 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 -2.292404D-01 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 -1.832452D+00 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.591333D+00 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 1.100000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 8.700000D-05 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 5.410000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 2.226000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 8.593000D-03 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 2.333900D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 5.884400D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 8.828900D-02 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 1.231920D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -6.318600D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -3.549020D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -6.197080D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 8.129860D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 8.191180D-01 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 -9.017050D-01 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 -1.359130D-01 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 5.695000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 4.200100D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 1.735400D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 4.101570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 1.132520D-01 0.000000D+00 +3.621880D-01 5.710900D-02 -7.696800D-01 0.000000D+00 +2.364610D-01 5.636040D-01 -3.164300D-02 0.000000D+00 +6.011800D-02 3.846370D-01 7.137970D-01 1.000000D+00 + +3.275800D+00 7.920000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +2.089700D+00 + +1.0000000 diff --git a/14433/Opt/VTZ/FeCO4-C2v-S0/Old.out b/14433/Opt/VTZ/FeCO4-C2v-S0/Old.out new file mode 100644 index 0000000..b10a496 --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C2v-S0/Old.out @@ -0,0 +1,51275 @@ + --invoking executable-- +/opt/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 + + node006 + Thu 28 Aug 2025 10:45:00 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.25 +RC1 = 1.796531369024685 +AC1 = 62.96703139425694 +RC2 = 1.844669135626477 +AC2 = 94.78154 +RO1 = 2.954078447724298 +AO1 = 60.109745 +RO2 = 2.998901502428020 +AO2 = 95.400635 +D90 = 90.0 +D180 = 180.0 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 10 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 11 unique internal coordinates. + Of these, 8 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + FE + X 1 RDX + C 1 RC1 2 AC1 + C 1 RC1 2 AC1 3 D180 + C 1 RC2 2 AC2 4 D90 + C 1 RC2 2 AC2 3 D90 + O 1 RO1 2 AO1 4 D180 + O 1 RO1 2 AO1 3 D180 + O 1 RO2 2 AO2 6 D180 + O 1 RO2 2 AO2 5 D180 + *Initial values for internal coordinates* + Name Value + RDX 1.2500000000 + RC1 1.7965313690 + AC1 62.9670313943 + D180 180.0000000000 + RC2 1.8446691356 + AC2 94.7815400000 + D90 90.0000000000 + RO1 2.9540784477 + AO1 60.1097450000 + RO2 2.9989015024 + AO2 95.4006350000 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264415942 0.0385451946 0.0492349682 + Rotational constants (in MHz): + 792.6991642411 1155.5560238971 1476.0274191108 +******************************************************************************** + The full molecular point group is C2v . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 580.683686013206852 a.u. + *There are 8 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 8 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.60738828 + X 0 0.00000000 0.00000000 1.75476987 + C 6 -0.00000000 -3.02403788 0.93562843 + C 6 0.00000000 3.02403788 0.93562843 + C 6 3.47378837 -0.00000000 -0.89796337 + C 6 -3.47378837 0.00000000 -0.89796337 + O 8 -0.00000000 -4.83983797 2.17454674 + O 8 0.00000000 4.83983797 2.17454674 + O 8 5.64194698 -0.00000000 -1.14077238 + O 8 -5.64194698 0.00000000 -1.14077238 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79653 1.65792 0.00000 + C [ 4] 1.79653 1.65792 3.20050 0.00000 + C [ 5] 1.84467 2.31295 2.62325 2.62325 0.00000 + C [ 6] 1.84467 2.31295 2.62325 2.62325 3.67650 + O [ 7] 2.95408 2.57075 1.16323 4.21271 3.54713 + O [ 8] 2.95408 2.57075 4.21271 1.16323 3.54713 + O [ 9] 2.99890 3.35582 3.56116 3.56116 1.15451 + O [10] 2.99890 3.35582 3.56116 3.56116 4.82555 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.54713 0.00000 + O [ 8] 3.54713 5.12226 0.00000 + O [ 9] 4.82555 4.30709 4.30709 0.00000 + O [10] 1.15451 4.30709 4.30709 5.97118 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0492349682 0.0385451946 0.0264415942 + Rotational constants (in MHz): + 1476.0274191108 1155.5560238971 792.6991642411 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.57/ 0.59 seconds. +--executable xjoda finished with status 0 in 0.63 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.607388282385794 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 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0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 580.6836860132 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 2.08/ 0.13 SECONDS. + @TWOEL-I, 24773786 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 101643393 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52603435 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 81871568 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 260892182. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3496.16/ 149.11 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3498.35/ 149.24 seconds. +--executable xvmol finished with status 0 in 149.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.49/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 18 10 9 4 + Beta population by irrep: 18 10 9 4 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 580.683686013206739 0.0000000000D+00 + current occupation vector + 18 10 9 4 + 18 10 9 4 + 1 -845.075962100847278 0.2811800760D+04 + current occupation vector + 18 10 9 4 + 18 10 9 4 + 2 -1005.902563722588752 0.2572870718D+04 + current occupation vector + 17 10 10 4 + 17 10 10 4 + 3 -857.077374411717415 0.2366417271D+04 + current occupation vector + 18 9 10 4 + 18 9 10 4 + 4 -1005.091497138724094 0.2376981506D+04 + current occupation vector + 17 10 10 4 + 17 10 10 4 + 5 -857.055877631688304 0.2377097300D+04 + current occupation vector + 18 9 10 4 + 18 9 10 4 + 6 -1005.084830612077553 0.2377184559D+04 + current occupation vector + 17 10 10 4 + 17 10 10 4 + 7 -857.055668884012107 0.2377186049D+04 + current occupation vector + 18 9 10 4 + 18 9 10 4 + 8 -1005.084780278723315 0.2377186949D+04 + current occupation vector + 17 10 10 4 + 17 10 10 4 + 9 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-1713.328865327443964 0.1131695404D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 191 -1713.328865327453059 0.7995155649D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 192 -1713.328865327469885 0.4507041823D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 193 -1713.328865327453514 0.4814315613D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999531 + E(SCF)= -1713.328865327455333 0.7125353085D-10 + + + Final occupancies: + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3085741796 -7110.5677977084 A1 A1 (1) + 2 2 -31.8795158052 -867.4857271818 A1 A1 (1) + 3 109 -27.3704022666 -744.7865098897 B1 B1 (2) + 4 185 -27.3579661700 -744.4481064974 B2 B2 (3) + 5 3 -27.3475023137 -744.1633704918 A1 A1 (1) + 6 110 -20.6780388031 -562.6780418312 E B1 (2) + 7 4 -20.6780384959 -562.6780334722 E A1 (1) + 8 186 -20.6447117539 -561.7711667188 E B2 (3) + 9 5 -20.6447116837 -561.7711648086 E A1 (1) + 10 111 -11.3975028412 -310.1418196155 E B1 (2) + 11 6 -11.3975018771 -310.1417933789 E A1 (1) + 12 187 -11.3761374174 -309.5604368767 E B2 (3) + 13 7 -11.3761367229 -309.5604179766 E A1 (1) + 14 8 -4.0807604530 -111.0431372500 A1 A1 (1) + 15 112 -2.6743948774 -72.7739843710 B1 B1 (2) + 16 188 -2.6666538725 -72.5633409193 B2 B2 (3) + 17 9 -2.6502516541 -72.1170138670 A1 A1 (1) + 18 10 -1.5176643195 -41.2977456716 A1 A1 (1) + 19 113 -1.5175634242 -41.2950001697 B1 B1 (2) + 20 11 -1.4836100959 -40.3710831364 A1 A1 (1) + 21 189 -1.4834699576 -40.3672697776 B2 B2 (3) + 22 12 -0.8425175783 -22.9260688442 A1 A1 (1) + 23 114 -0.8205980238 -22.3296074425 B1 B1 (2) + 24 13 -0.7973426445 -21.6967964001 A1 A1 (1) + 25 190 -0.7949980882 -21.6329977797 B2 B2 (3) + 26 14 -0.7078874217 -19.2625960363 A1 A1 (1) + 27 261 -0.6620086062 -18.0141699968 A2 A2 (4) + 28 191 -0.6582247354 -17.9112056384 B2 B2 (3) + 29 115 -0.6540877718 -17.7986331367 B1 B1 (2) + 30 116 -0.6471330109 -17.6093844693 B1 B1 (2) + 31 15 -0.6466289751 -17.5956689578 A1 A1 (1) + 32 192 -0.6263435032 -17.0436732045 B2 B2 (3) + 33 16 -0.6262195385 -17.0402999557 A1 A1 (1) + 34 262 -0.6180457510 -16.8178798902 A2 A2 (4) + 35 193 -0.6112862024 -16.6339432195 B2 B2 (3) + 36 117 -0.5999845946 -16.3264108370 B1 B1 (2) + 37 17 -0.5996269647 -16.3166792332 A1 A1 (1) + 38 263 -0.4298499681 -11.6968122875 A2 A2 (4) + 39 118 -0.4298241834 -11.6961106485 B1 B1 (2) + 40 18 -0.3635597208 -9.8929629521 A1 A1 (1) + 41 194 -0.3219631606 -8.7610630037 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0072144175 0.1963142804 A1 A1 (1) + 43 20 0.0746309218 2.0308106271 A1 A1 (1) + 44 195 0.1021150703 2.7786923299 B2 B2 (3) + 45 119 0.1022485456 2.7823243776 B1 B1 (2) + 46 264 0.1119631801 3.0466730214 A2 A2 (4) + 47 21 0.1205414634 3.2800999774 A1 A1 (1) + 48 120 0.1268095450 3.4506631480 B1 B1 (2) + 49 196 0.1289733675 3.5095437527 B2 B2 (3) + 50 22 0.1500525528 4.0831375449 A1 A1 (1) + 51 121 0.1672052638 4.5498865388 B1 B1 (2) + 52 197 0.1763368174 4.7983687464 B2 B2 (3) + 53 265 0.2102958263 5.7224403571 A2 A2 (4) + 54 23 0.2570971130 6.9959681118 A1 A1 (1) + 55 24 0.2779243914 7.5627071694 A1 A1 (1) + 56 198 0.2779599694 7.5636752972 B2 B2 (3) + 57 25 0.3543308273 9.6418319911 A1 A1 (1) + 58 122 0.3837649204 10.4427743851 B1 B1 (2) + 59 26 0.3856661139 10.4945084902 A1 A1 (1) + 60 266 0.4195093544 11.4154298837 A2 A2 (4) + 61 199 0.4203861582 11.4392889279 B2 B2 (3) + 62 27 0.4301983744 11.7062929028 A1 A1 (1) + 63 123 0.4346062571 11.8262374913 B1 B1 (2) + 64 124 0.4504545548 12.2574915960 B1 B1 (2) + 65 28 0.4655060995 12.6670649479 A1 A1 (1) + 66 267 0.4803955797 13.0722283030 A2 A2 (4) + 67 200 0.4860636335 13.2264638868 B2 B2 (3) + 68 29 0.5160639560 14.0428141667 A1 A1 (1) + 69 201 0.5332248113 14.5097847782 B2 B2 (3) + 70 125 0.5578534633 15.1799644698 B1 B1 (2) + 71 30 0.5655503377 15.3894070709 A1 A1 (1) + 72 126 0.5787556844 15.7487428244 B1 B1 (2) + 73 31 0.5999625017 16.3258096587 A1 A1 (1) + 74 268 0.6173905119 16.8000499255 A2 A2 (4) + 75 32 0.6438337512 17.5196070507 A1 A1 (1) + 76 202 0.6469518210 17.6044540422 B2 B2 (3) + 77 203 0.6941764680 18.8895020193 B2 B2 (3) + 78 127 0.7161646384 19.4878305535 B1 B1 (2) + 79 33 0.7165669827 19.4987788970 A1 A1 (1) + 80 128 0.7350516158 20.0017713353 B1 B1 (2) + 81 204 0.7582361406 20.6326543299 B2 B2 (3) + 82 34 0.7590553648 20.6549465543 A1 A1 (1) + 83 35 0.7835971514 21.3227625182 A1 A1 (1) + 84 129 0.8229322191 22.3931241265 B1 B1 (2) + 85 205 0.8291280623 22.5617215920 B2 B2 (3) + 86 269 0.8424024693 22.9229365698 A2 A2 (4) + 87 36 0.8514185107 23.1682755284 A1 A1 (1) + 88 270 0.8651529032 23.5420073486 A2 A2 (4) + 89 271 0.8768139367 23.8593202028 A2 A2 (4) + 90 130 0.8806392980 23.9634135753 B1 B1 (2) + 91 37 0.8821190359 24.0036792907 A1 A1 (1) + 92 206 0.8869922612 24.1362864923 B2 B2 (3) + 93 38 0.9050277265 24.6270564538 A1 A1 (1) + 94 207 0.9149993612 24.8983984297 B2 B2 (3) + 95 131 0.9309645612 25.3328336054 B1 B1 (2) + 96 208 0.9357348828 25.4626406561 B2 B2 (3) + 97 39 0.9659702946 26.2853880386 A1 A1 (1) + 98 132 0.9834933376 26.7622142797 B1 B1 (2) + 99 272 0.9933016242 27.0291113281 A2 A2 (4) + 100 133 1.0657643819 29.0009232093 B1 B1 (2) + 101 209 1.0825857982 29.4586572184 B2 B2 (3) + 102 40 1.1066438482 30.1133100410 A1 A1 (1) + 103 41 1.1200076718 30.4769581682 A1 A1 (1) + 104 273 1.1417678983 31.0690840351 A2 A2 (4) + 105 42 1.1436553729 31.1204448284 A1 A1 (1) + 106 210 1.1748101356 31.9682090209 B2 B2 (3) + 107 134 1.2168474017 33.1121011871 B1 B1 (2) + 108 211 1.2606667210 34.3044854859 B2 B2 (3) + 109 135 1.2636219017 34.3849000401 B1 B1 (2) + 110 43 1.2807929465 34.8521479236 A1 A1 (1) + 111 44 1.3455421298 36.6140627740 A1 A1 (1) + 112 212 1.4241771343 38.7538300303 B2 B2 (3) + 113 45 1.4330063502 38.9940852087 A1 A1 (1) + 114 274 1.4388061014 39.1519044647 A2 A2 (4) + 115 136 1.4734410761 40.0943700385 B1 B1 (2) + 116 213 1.5007136918 40.8364956403 B2 B2 (3) + 117 46 1.5028514708 40.8946675654 A1 A1 (1) + 118 137 1.5116513997 41.1341258049 B1 B1 (2) + 119 47 1.6630615330 45.2542049929 A1 A1 (1) + 120 138 1.6885165596 45.9468714817 B1 B1 (2) + 121 275 1.7591179750 47.8680336627 A2 A2 (4) + 122 214 1.7597632875 47.8855935087 B2 B2 (3) + 123 48 1.7674719052 48.0953556613 A1 A1 (1) + 124 276 1.7977359633 48.9188825507 A2 A2 (4) + 125 139 1.8016888987 49.0264473911 B1 B1 (2) + 126 49 1.8273910051 49.7258372618 A1 A1 (1) + 127 140 1.8577067984 50.5507719373 B1 B1 (2) + 128 215 1.8586797711 50.5772478690 B2 B2 (3) + 129 277 1.8594429961 50.5980162786 A2 A2 (4) + 130 216 1.8802977944 51.1655041905 B2 B2 (3) + 131 50 1.8832332150 51.2453810440 A1 A1 (1) + 132 51 1.9984883577 54.3816329218 A1 A1 (1) + 133 217 2.1479273802 58.4480754572 B2 B2 (3) + 134 141 2.1719449641 59.1016271419 B1 B1 (2) + 135 52 2.1905585025 59.6081272720 A1 A1 (1) + 136 218 2.2216520441 60.4542255542 B2 B2 (3) + 137 53 2.2585702144 61.4588200398 A1 A1 (1) + 138 142 2.2641453538 61.6105272944 B1 B1 (2) + 139 278 2.2647828711 61.6278750219 A2 A2 (4) + 140 279 2.3109383699 62.8838299965 A2 A2 (4) + 141 143 2.3314618918 63.4423034193 B1 B1 (2) + 142 54 2.3334893763 63.4974740778 A1 A1 (1) + 143 219 2.3386316088 63.6374013384 B2 B2 (3) + 144 144 2.3775481459 64.6963741488 B1 B1 (2) + 145 280 2.3966249604 65.2154806643 A2 A2 (4) + 146 55 2.3993276898 65.2890256681 A1 A1 (1) + 147 220 2.4042733373 65.4236035810 B2 B2 (3) + 148 56 2.4290567523 66.0979945885 A1 A1 (1) + 149 221 2.4619087571 66.9919430850 B2 B2 (3) + 150 145 2.4765508456 67.3903745695 B1 B1 (2) + 151 281 2.4827646102 67.5594597003 A2 A2 (4) + 152 57 2.4843196783 67.6017752541 A1 A1 (1) + 153 146 2.5001833068 68.0334465324 B1 B1 (2) + 154 58 2.5156089004 68.4531982721 A1 A1 (1) + 155 222 2.5259467308 68.7345049408 B2 B2 (3) + 156 147 2.6571034911 72.3034618299 B1 B1 (2) + 157 59 2.6633702232 72.4739882792 A1 A1 (1) + 158 282 2.7375117544 74.4914819119 A2 A2 (4) + 159 60 2.7377396677 74.4976837472 A1 A1 (1) + 160 223 2.7819915068 75.7018375074 B2 B2 (3) + 161 148 2.7822719768 75.7094694832 B1 B1 (2) + 162 61 2.8106909521 76.4827891154 A1 A1 (1) + 163 224 2.8269758231 76.9259229851 B2 B2 (3) + 164 283 2.8781237574 78.3177290361 A2 A2 (4) + 165 225 2.8866475943 78.5496744300 B2 B2 (3) + 166 62 2.8990757189 78.8878608932 A1 A1 (1) + 167 63 2.9027431536 78.9876568645 A1 A1 (1) + 168 149 2.9090781529 79.1600409582 B1 B1 (2) + 169 284 2.9274404774 79.6597052099 A2 A2 (4) + 170 150 2.9286036916 79.6913578789 B1 B1 (2) + 171 226 2.9301787913 79.7342185216 B2 B2 (3) + 172 227 3.0065076561 81.8112325258 B2 B2 (3) + 173 228 3.0875769574 84.0172403651 B2 B2 (3) + 174 64 3.1139746918 84.7355592376 A1 A1 (1) + 175 285 3.1189484959 84.8709033274 A2 A2 (4) + 176 151 3.1229072394 84.9786262135 B1 B1 (2) + 177 152 3.1450996088 85.5825112857 B1 B1 (2) + 178 65 3.1491286096 85.6921459725 A1 A1 (1) + 179 229 3.1503976000 85.7266769559 B2 B2 (3) + 180 286 3.1780982611 86.4804502646 A2 A2 (4) + 181 153 3.1963398716 86.9768297220 B1 B1 (2) + 182 66 3.2046811022 87.2038061470 A1 A1 (1) + 183 230 3.2501820492 88.4419498605 B2 B2 (3) + 184 154 3.2644492955 88.8301813706 B1 B1 (2) + 185 287 3.2776407109 89.1891380331 A2 A2 (4) + 186 67 3.2888714066 89.4947407992 A1 A1 (1) + 187 288 3.3012926606 89.8327403030 A2 A2 (4) + 188 68 3.3237097194 90.4427394851 A1 A1 (1) + 189 69 3.3263589022 90.5148274136 A1 A1 (1) + 190 155 3.3414760871 90.9261869292 B1 B1 (2) + 191 231 3.3519284505 91.2106101946 B2 B2 (3) + 192 156 3.3597915262 91.4245753630 B1 B1 (2) + 193 289 3.3642478648 91.5458385007 A2 A2 (4) + 194 70 3.4366242270 93.5152994426 A1 A1 (1) + 195 232 3.4449217184 93.7410856614 B2 B2 (3) + 196 290 3.5058051513 95.3978080986 A2 A2 (4) + 197 71 3.5277804454 95.9957862508 A1 A1 (1) + 198 157 3.5341444703 96.1689601719 B1 B1 (2) + 199 233 3.5677467901 97.0833257791 B2 B2 (3) + 200 72 3.6107525905 98.2535731034 A1 A1 (1) + 201 158 3.7112415103 100.9880156255 B1 B1 (2) + 202 234 3.7440376107 101.8804428893 B2 B2 (3) + 203 73 3.7753721828 102.7330999449 A1 A1 (1) + 204 159 3.8421351994 104.5498139855 B1 B1 (2) + 205 291 3.8458581871 104.6511216302 A2 A2 (4) + 206 74 3.8472428827 104.6888011148 A1 A1 (1) + 207 235 3.8600443759 105.0371474538 B2 B2 (3) + 208 75 3.9292966486 106.9215975982 A1 A1 (1) + 209 160 3.9363798546 107.1143414308 B1 B1 (2) + 210 76 4.0279948932 109.6073133734 A1 A1 (1) + 211 236 4.0351658832 109.8024459315 B2 B2 (3) + 212 237 4.0599180069 110.4759854570 B2 B2 (3) + 213 292 4.0737421313 110.8521590081 A2 A2 (4) + 214 161 4.0791419021 110.9990942401 B1 B1 (2) + 215 77 4.0811031601 111.0524627837 A1 A1 (1) + 216 162 4.5657413146 124.2401374158 B1 B1 (2) + 217 78 4.5875201600 124.8327699296 A1 A1 (1) + 218 238 4.6227733879 125.7920590300 B2 B2 (3) + 219 79 4.6335454381 126.0851814166 A1 A1 (1) + 220 293 4.6338270418 126.0928442424 A2 A2 (4) + 221 163 4.6544431209 126.6538362760 B1 B1 (2) + 222 239 4.6551534887 126.6731663680 B2 B2 (3) + 223 294 4.6659821450 126.9678290844 A2 A2 (4) + 224 80 4.8205857342 131.1748066248 A1 A1 (1) + 225 164 4.8604660813 132.2600060423 B1 B1 (2) + 226 81 4.9051364651 133.4755489805 A1 A1 (1) + 227 240 4.9069100425 133.5238104749 B2 B2 (3) + 228 82 5.0030714204 136.1404945981 A1 A1 (1) + 229 241 5.0660908175 137.8553395729 B2 B2 (3) + 230 83 5.1285848243 139.5558879539 A1 A1 (1) + 231 165 5.2302895471 142.3234141596 B1 B1 (2) + 232 166 5.5064551514 149.8382622994 B1 B1 (2) + 233 295 5.5081701330 149.8849293226 A2 A2 (4) + 234 242 5.5083463474 149.8897243580 B2 B2 (3) + 235 84 5.5089759494 149.9068566997 A1 A1 (1) + 236 167 5.5190347872 150.1805715931 B1 B1 (2) + 237 243 5.5366315301 150.6594033101 B2 B2 (3) + 238 85 5.5366437918 150.6597369667 A1 A1 (1) + 239 296 5.5372116315 150.6751886706 A2 A2 (4) + 240 168 5.5455108951 150.9010231144 B1 B1 (2) + 241 86 5.6079178676 152.5992031706 A1 A1 (1) + 242 297 5.7704443124 157.0217725740 A2 A2 (4) + 243 244 5.8376003695 158.8491817905 B2 B2 (3) + 244 169 5.8899977982 160.2749883124 B1 B1 (2) + 245 298 5.8911878013 160.3073699432 A2 A2 (4) + 246 87 5.9046706295 160.6742563494 A1 A1 (1) + 247 245 5.9141336622 160.9317585608 B2 B2 (3) + 248 299 5.9161306931 160.9861005342 A2 A2 (4) + 249 88 5.9223465890 161.1552436617 A1 A1 (1) + 250 170 5.9315303614 161.4051468134 B1 B1 (2) + 251 246 6.0185103554 163.7719927790 B2 B2 (3) + 252 89 6.3275029643 172.1801091270 A1 A1 (1) + 253 300 6.6998316311 182.3116872295 A2 A2 (4) + 254 171 6.7284044059 183.0891919597 B1 B1 (2) + 255 90 6.7384819236 183.3634151570 A1 A1 (1) + 256 172 6.7392123154 183.3832901283 B1 B1 (2) + 257 247 6.7409449061 183.4304363190 B2 B2 (3) + 258 301 6.7426711543 183.4774099185 A2 A2 (4) + 259 91 6.7638561339 184.0538825227 A1 A1 (1) + 260 302 6.7658358370 184.1077529819 A2 A2 (4) + 261 173 6.7698561232 184.2171505322 B1 B1 (2) + 262 248 6.7718628251 184.2717556648 B2 B2 (3) + 263 249 6.7766273740 184.4014056329 B2 B2 (3) + 264 92 6.7814254313 184.5319674109 A1 A1 (1) + 265 93 6.7891335585 184.7417162130 A1 A1 (1) + 266 174 6.8059278821 185.1987129939 B1 B1 (2) + 267 250 6.8367482571 186.0373780321 B2 B2 (3) + 268 94 6.9168813260 188.2179096941 A1 A1 (1) + 269 175 6.9209217364 188.3278548509 B1 B1 (2) + 270 303 6.9795697977 189.9237497321 A2 A2 (4) + 271 251 6.9908414904 190.2304680835 B2 B2 (3) + 272 95 7.0323665885 191.3604234484 A1 A1 (1) + 273 96 7.2581231786 197.5035725771 A1 A1 (1) + 274 176 7.2639460183 197.6620201018 B1 B1 (2) + 275 304 7.2664470919 197.7300777730 A2 A2 (4) + 276 252 7.2672653638 197.7523440833 B2 B2 (3) + 277 177 7.2946375187 198.4971782862 B1 B1 (2) + 278 305 7.2963121250 198.5427466402 A2 A2 (4) + 279 97 7.2966540897 198.5520519711 A1 A1 (1) + 280 253 7.3053511747 198.7887116859 B2 B2 (3) + 281 98 7.4578052456 202.9371978598 A1 A1 (1) + 282 178 7.4836273981 203.6398543512 B1 B1 (2) + 283 254 7.5026834748 204.1583965607 B2 B2 (3) + 284 99 7.5234517019 204.7235287527 A1 A1 (1) + 285 100 7.9447733622 216.1882739857 A1 A1 (1) + 286 255 7.9886263686 217.3815749566 B2 B2 (3) + 287 101 7.9989969795 217.6637736244 A1 A1 (1) + 288 179 8.1993957122 223.1169003724 B1 B1 (2) + 289 306 9.0121428104 245.2328732683 A2 A2 (4) + 290 256 9.0182316368 245.3985586593 B2 B2 (3) + 291 102 9.0212482400 245.4806446045 A1 A1 (1) + 292 180 9.0679388826 246.7511615835 B1 B1 (2) + 293 307 9.1338206782 248.5438963810 A2 A2 (4) + 294 181 9.1546219256 249.1099271009 B1 B1 (2) + 295 103 9.1783945049 249.7568118694 A1 A1 (1) + 296 257 9.2706024563 252.2659177877 B2 B2 (3) + 297 104 9.3759579157 255.1327855869 A1 A1 (1) + 298 182 9.5847818193 260.8151728911 B1 B1 (2) + 299 308 9.6548527846 262.7219007918 A2 A2 (4) + 300 105 9.7854940510 266.2768303812 A1 A1 (1) + 301 258 9.7948676054 266.5318977622 B2 B2 (3) + 302 259 10.0145354505 272.5093637167 B2 B2 (3) + 303 106 10.1570751006 276.3880647862 A1 A1 (1) + 304 183 10.2344397190 278.4932630790 B1 B1 (2) + 305 107 14.3472637834 390.4088955498 A1 A1 (1) + 306 260 14.3744671369 391.1491364322 B2 B2 (3) + 307 108 14.3870638142 391.4919094487 A1 A1 (1) + 308 184 14.7113822685 400.3170632514 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 926.59/ 270.23 seconds. +--executable xvscf finished with status 0 in 270.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24773786 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52603435 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101643393 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 81871568 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5176643 1 147 3.1229072 2 + 2 -1.4836101 1 148 3.1450996 2 + 3 -0.8425176 1 149 3.1963399 2 + 4 -0.7973426 1 150 3.2644493 2 + 5 -0.7078874 1 151 3.3414761 2 + 6 -0.6466290 1 152 3.3597915 2 + 7 -0.6262195 1 153 3.5341445 2 + 8 -0.5996270 1 154 3.7112415 2 + 9 -0.3635597 1 155 3.8421352 2 + 10 -1.5175634 2 156 3.9363799 2 + 11 -0.8205980 2 157 4.0791419 2 + 12 -0.6540878 2 158 4.5657413 2 + 13 -0.6471330 2 159 4.6544431 2 + 14 -0.5999846 2 160 4.8604661 2 + 15 -0.4298242 2 161 5.2302895 2 + 16 -1.4834700 3 162 5.5064552 2 + 17 -0.7949981 3 163 5.5190348 2 + 18 -0.6582247 3 164 5.5455109 2 + 19 -0.6263435 3 165 5.8899978 2 + 20 -0.6112862 3 166 5.9315304 2 + 21 -0.3219632 3 167 6.7284044 2 + 22 -0.6620086 4 168 6.7392123 2 + 23 -0.6180458 4 169 6.7698561 2 + 24 -0.4298500 4 170 6.8059279 2 + 25 0.0072144 1 171 6.9209217 2 + 26 0.0746309 1 172 7.2639460 2 + 27 0.1205415 1 173 7.2946375 2 + 28 0.1500526 1 174 7.4836274 2 + 29 0.2570971 1 175 8.1993957 2 + 30 0.2779244 1 176 9.0679389 2 + 31 0.3543308 1 177 9.1546219 2 + 32 0.3856661 1 178 9.5847818 2 + 33 0.4301984 1 179 10.2344397 2 + 34 0.4655061 1 180 14.7113823 2 + 35 0.5160640 1 181 0.1021151 3 + 36 0.5655503 1 182 0.1289734 3 + 37 0.5999625 1 183 0.1763368 3 + 38 0.6438338 1 184 0.2779600 3 + 39 0.7165670 1 185 0.4203862 3 + 40 0.7590554 1 186 0.4860636 3 + 41 0.7835972 1 187 0.5332248 3 + 42 0.8514185 1 188 0.6469518 3 + 43 0.8821190 1 189 0.6941765 3 + 44 0.9050277 1 190 0.7582361 3 + 45 0.9659703 1 191 0.8291281 3 + 46 1.1066438 1 192 0.8869923 3 + 47 1.1200077 1 193 0.9149994 3 + 48 1.1436554 1 194 0.9357349 3 + 49 1.2807929 1 195 1.0825858 3 + 50 1.3455421 1 196 1.1748101 3 + 51 1.4330064 1 197 1.2606667 3 + 52 1.5028515 1 198 1.4241771 3 + 53 1.6630615 1 199 1.5007137 3 + 54 1.7674719 1 200 1.7597633 3 + 55 1.8273910 1 201 1.8586798 3 + 56 1.8832332 1 202 1.8802978 3 + 57 1.9984884 1 203 2.1479274 3 + 58 2.1905585 1 204 2.2216520 3 + 59 2.2585702 1 205 2.3386316 3 + 60 2.3334894 1 206 2.4042733 3 + 61 2.3993277 1 207 2.4619088 3 + 62 2.4290568 1 208 2.5259467 3 + 63 2.4843197 1 209 2.7819915 3 + 64 2.5156089 1 210 2.8269758 3 + 65 2.6633702 1 211 2.8866476 3 + 66 2.7377397 1 212 2.9301788 3 + 67 2.8106910 1 213 3.0065077 3 + 68 2.8990757 1 214 3.0875770 3 + 69 2.9027432 1 215 3.1503976 3 + 70 3.1139747 1 216 3.2501820 3 + 71 3.1491286 1 217 3.3519285 3 + 72 3.2046811 1 218 3.4449217 3 + 73 3.2888714 1 219 3.5677468 3 + 74 3.3237097 1 220 3.7440376 3 + 75 3.3263589 1 221 3.8600444 3 + 76 3.4366242 1 222 4.0351659 3 + 77 3.5277804 1 223 4.0599180 3 + 78 3.6107526 1 224 4.6227734 3 + 79 3.7753722 1 225 4.6551535 3 + 80 3.8472429 1 226 4.9069100 3 + 81 3.9292966 1 227 5.0660908 3 + 82 4.0279949 1 228 5.5083463 3 + 83 4.0811032 1 229 5.5366315 3 + 84 4.5875202 1 230 5.8376004 3 + 85 4.6335454 1 231 5.9141337 3 + 86 4.8205857 1 232 6.0185104 3 + 87 4.9051365 1 233 6.7409449 3 + 88 5.0030714 1 234 6.7718628 3 + 89 5.1285848 1 235 6.7766274 3 + 90 5.5089759 1 236 6.8367483 3 + 91 5.5366438 1 237 6.9908415 3 + 92 5.6079179 1 238 7.2672654 3 + 93 5.9046706 1 239 7.3053512 3 + 94 5.9223466 1 240 7.5026835 3 + 95 6.3275030 1 241 7.9886264 3 + 96 6.7384819 1 242 9.0182316 3 + 97 6.7638561 1 243 9.2706025 3 + 98 6.7814254 1 244 9.7948676 3 + 99 6.7891336 1 245 10.0145355 3 + 100 6.9168813 1 246 14.3744671 3 + 101 7.0323666 1 247 0.1119632 4 + 102 7.2581232 1 248 0.2102958 4 + 103 7.2966541 1 249 0.4195094 4 + 104 7.4578052 1 250 0.4803956 4 + 105 7.5234517 1 251 0.6173905 4 + 106 7.9447734 1 252 0.8424025 4 + 107 7.9989970 1 253 0.8651529 4 + 108 9.0212482 1 254 0.8768139 4 + 109 9.1783945 1 255 0.9933016 4 + 110 9.3759579 1 256 1.1417679 4 + 111 9.7854941 1 257 1.4388061 4 + 112 10.1570751 1 258 1.7591180 4 + 113 14.3472638 1 259 1.7977360 4 + 114 14.3870638 1 260 1.8594430 4 + 115 0.1022485 2 261 2.2647829 4 + 116 0.1268095 2 262 2.3109384 4 + 117 0.1672053 2 263 2.3966250 4 + 118 0.3837649 2 264 2.4827646 4 + 119 0.4346063 2 265 2.7375118 4 + 120 0.4504546 2 266 2.8781238 4 + 121 0.5578535 2 267 2.9274405 4 + 122 0.5787557 2 268 3.1189485 4 + 123 0.7161646 2 269 3.1780983 4 + 124 0.7350516 2 270 3.2776407 4 + 125 0.8229322 2 271 3.3012927 4 + 126 0.8806393 2 272 3.3642479 4 + 127 0.9309646 2 273 3.5058052 4 + 128 0.9834933 2 274 3.8458582 4 + 129 1.0657644 2 275 4.0737421 4 + 130 1.2168474 2 276 4.6338270 4 + 131 1.2636219 2 277 4.6659821 4 + 132 1.4734411 2 278 5.5081701 4 + 133 1.5116514 2 279 5.5372116 4 + 134 1.6885166 2 280 5.7704443 4 + 135 1.8016889 2 281 5.8911878 4 + 136 1.8577068 2 282 5.9161307 4 + 137 2.1719450 2 283 6.6998316 4 + 138 2.2641454 2 284 6.7426712 4 + 139 2.3314619 2 285 6.7658358 4 + 140 2.3775481 2 286 6.9795698 4 + 141 2.4765508 2 287 7.2664471 4 + 142 2.5001833 2 288 7.2963121 4 + 143 2.6571035 2 289 9.0121428 4 + 144 2.7822720 2 290 9.1338207 4 + 145 2.9090782 2 291 9.6548528 4 + 146 2.9286037 2 +------------------------------------------------------------------------ + -1.5176643195420607 -1.4836100959260927 -0.84251757829244067 -0.79734264447782766 -0.70788742171410135 -0.64662897505664318 -0.62621953853660084 -0.59962696469282917 -0.36355972082422761 -1.5175634241976976 -0.82059802378484326 -0.65408777183588374 -0.64713301085895880 -0.59998459457220199 -0.42982418337992212 -1.4834699575613361 -0.79499808817758633 -0.65822473540369997 -0.62634350315746024 -0.61128620235725195 -0.32196316059918662 -0.66200860617906732 -0.61804575103642867 -0.42984996814033544 7.2144174919234168E-003 7.4630921819813609E-002 0.12054146344652319 0.15005255281852764 0.25709711296158005 0.27792439135447228 0.35433082726192933 0.38566611391811506 0.43019837436196290 0.46550609947778254 0.51606395604090860 0.56555033769165308 0.59996250167491860 0.64383375123531628 0.71656698266202201 0.75905536483129243 0.78359715141262587 0.85141851069528107 0.88211903591513130 0.90502772651556906 0.96597029457338612 1.1066438482156600 1.1200076717974607 1.1436553728628671 1.2807929465149677 1.3455421297676864 1.4330063501544414 1.5028514708083724 1.6630615330228828 1.7674719052065375 1.8273910051105131 1.8832332149634059 1.9984883577000239 2.1905585025117307 2.2585702143985946 2.3334893762817188 2.3993276897521607 2.4290567523464053 2.4843196782895443 2.5156089003578419 2.6633702231830094 2.7377396677015491 2.8106909520590810 2.8990757189206016 2.9027431536047810 3.1139746918426137 3.1491286096286504 3.2046811022096526 3.2888714066316145 3.3237097194079586 3.3263589021952260 3.4366242270004368 3.5277804453984767 3.6107525905274480 3.7753721828375313 3.8472428827257876 3.9292966486304692 4.0279948932493133 4.0811031600729706 4.5875201600242690 4.6335454380701142 4.8205857341589624 4.9051364650757261 5.0030714204022848 5.1285848243173948 5.5089759493689652 5.5366437917555436 5.6079178675872114 5.9046706294753113 5.9223465890278000 6.3275029643310150 6.7384819235982301 6.7638561339263683 6.7814254313468432 6.7891335584563191 6.9168813260016080 7.0323665884782320 7.2581231785909424 7.2966540896659833 7.4578052455723256 7.5234517019340803 7.9447733622283518 7.9989969794927953 9.0212482399734135 9.1783945049032027 9.3759579157175459 9.7854940510387376 10.157075100642032 14.347263783355713 14.387063814210544 0.10224854564405067 0.12680954500745900 0.16720526376458369 0.38376492042335664 0.43460625714772705 0.45045455483734520 0.55785346325947338 0.57875568444684333 0.71616463841798794 0.73505161576244815 0.82293221911288361 0.88063929801173968 0.93096456115576254 0.98349333756108448 1.0657643818755878 1.2168474017062683 1.2636219017113106 1.4734410760777661 1.5116513997198919 1.6885165596424430 1.8016888987370328 1.8577067984455409 2.1719449641043953 2.2641453537557497 2.3314618917650036 2.3775481458537038 2.4765508456092440 2.5001833068304706 2.6571034911041531 2.7822719767770079 2.9090781528653005 2.9286036916042648 3.1229072393853037 3.1450996087799505 3.1963398715715470 3.2644492955322568 3.3414760871420235 3.3597915261828333 3.5341444702862082 3.7112415102525258 3.8421351993999933 3.9363798545719386 4.0791419020645012 4.5657413145637538 4.6544431208880042 4.8604660813490179 5.2302895471172475 5.5064551513910382 5.5190347872255137 5.5455108950604455 5.8899977982146661 5.9315303614231096 6.7284044059199948 6.7392123153988974 6.7698561232353018 6.8059278821472606 6.9209217364102305 7.2639460183360223 7.2946375187318280 7.4836273980528869 8.1993957121801255 9.0679388826485674 9.1546219256485610 9.5847818193299013 10.234439719041585 14.711382268472530 0.10211507033967700 0.12897336754602626 0.17633681742002721 0.27795996940063677 0.42038615824066972 0.48606363345675585 0.53322481128391552 0.64695182098627113 0.69417646804854871 0.75823614061052658 0.82912806233782299 0.88699226119684260 0.91499936124840997 0.93573488278100525 1.0825857982053793 1.1748101355580836 1.2606667210437512 1.4241771342769749 1.5007136917663768 1.7597632874736073 1.8586797710926553 1.8802977944338584 2.1479273801711689 2.2216520441288878 2.3386316088007635 2.4042733373484055 2.4619087570912979 2.5259467308366852 2.7819915068115137 2.8269758231060940 2.8866475943313996 2.9301787913355706 3.0065076561225479 3.0875769574119105 3.1503975999960883 3.2501820491987332 3.3519284504518438 3.4449217183653267 3.5677467900827824 3.7440376107190598 3.8600443759059058 4.0351658832405999 4.0599180068518157 4.6227733879204003 4.6551534887404005 4.9069100424665626 5.0660908174506085 5.5083463473615684 5.5366315301008484 5.8376003695033978 5.9141336621931924 6.0185103554476891 6.7409449061317819 6.7718628250574975 6.7766273740016985 6.8367482570593481 6.9908414903868916 7.2672653637773053 7.3053511746811397 7.5026834747668403 7.9886263686484060 9.0182316368136242 9.2706024563133749 9.7948676053783696 10.014535450510984 14.374467136874793 0.11196318013562587 0.21029582630807192 0.41950935444532861 0.48039557970521046 0.61739051185045812 0.84240246932145924 0.86515290319876781 0.87681393672899122 0.99330162420392021 1.1417678983255273 1.4388061014466411 1.7591179749700439 1.7977359633497414 1.8594429961482488 2.2647828710514202 2.3109383698754296 2.3966249604303576 2.4827646102075454 2.7375117544341236 2.8781237574300467 2.9274404773528429 3.1189484959214262 3.1780982610617547 3.2776407109484431 3.3012926605933286 3.3642478647615675 3.5058051513307591 3.8458581870643704 4.0737421313199365 4.6338270417527072 4.6659821449710090 5.5081701330415394 5.5372116314593764 5.7704443124345195 5.8911878013212320 5.9161306930920263 6.6998316311074930 6.7426711542548032 6.7658358369946354 6.9795697976953610 7.2664470918798774 7.2963121250288498 9.0121428103629100 9.1338206781875257 9.6548527845795800 + @CHECKOUT-I, Total execution time (CPU/WALL): 592.63/ 125.71 seconds. +--executable xvtran finished with status 0 in 125.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328865327455 a.u. + E2(AA) = -0.320807022990 a.u. + E2(AB) = -1.496071695709 a.u. + E2(TOT) = -2.137685741688 a.u. + Total MP2 energy = -1715.466551069143 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.08902 [ 21 21 183 183]-0.06810 [ 24 21 247 183] 0.06605 +[ 21 24 183 247] 0.06605 [ 24 15 247 116]-0.06516 [ 15 24 116 247]-0.06516 +[ 15 15 116 116]-0.06159 [ 15 21 116 183] 0.05385 [ 21 15 183 116] 0.05385 +[ 24 9 247 28] 0.05298 [ 9 24 28 247] 0.05298 [ 21 9 183 28]-0.05158 +[ 9 21 28 183]-0.05158 [ 9 9 28 28]-0.04905 [ 15 9 116 28] 0.04439 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7244037330. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 41.72/ 31.00 seconds. +--executable xintprc finished with status 0 in 31.29 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.137685741688 a.u. + The total correlation energy is -1.680969966223 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13015507E+00. + Largest element of DIIS residual : -0.13015507E+00. + The total correlation energy is -2.092550554427 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.16938540E+00. + Largest element of DIIS residual : -0.35244575E-01. + The total correlation energy is -1.919258442622 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.48273587E-01. + Largest element of DIIS residual : -0.14810741E-01. + The total correlation energy is -1.916123246685 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15775138E-01. + Largest element of DIIS residual : -0.89459174E-02. + The total correlation energy is -1.940047465201 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50213310E-02. + Largest element of DIIS residual : -0.45564760E-02. + The total correlation energy is -1.941267971421 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.37714181E-02. + Largest element of DIIS residual : -0.24320731E-02. + The total correlation energy is -1.940549447318 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.28989185E-02. + Largest element of DIIS residual : -0.16513840E-02. + The total correlation energy is -1.941465204463 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.78694869E-03. + Largest element of DIIS residual : -0.58123327E-03. + The total correlation energy is -1.941671842907 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.76864826E-03. + Largest element of DIIS residual : -0.44873870E-03. + The total correlation energy is -1.941369483036 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.41957781E-03. + Largest element of DIIS residual : -0.33611583E-03. + The total correlation energy is -1.941467773621 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.26809179E-03. + Largest element of DIIS residual : -0.23930982E-03. + The total correlation energy is -1.941464413503 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.20463599E-03. + Largest element of DIIS residual : -0.13018701E-03. + The total correlation energy is -1.941418682238 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.13589402E-03. + Largest element of DIIS residual : -0.85713577E-04. + The total correlation energy is -1.941465372855 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.83984266E-04. + Largest element of DIIS residual : -0.44260800E-04. + The total correlation energy is -1.941454417076 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.44652395E-04. + Largest element of DIIS residual : -0.17326348E-04. + The total correlation energy is -1.941439182710 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.34503848E-04. + Largest element of DIIS residual : 0.13489528E-04. + The total correlation energy is -1.941453039638 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.30666045E-04. + Largest element of DIIS residual : 0.15160573E-04. + The total correlation energy is -1.941450713309 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.23419053E-04. + Largest element of DIIS residual : 0.12710970E-04. + The total correlation energy is -1.941449428252 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.20855986E-04. + Largest element of DIIS residual : 0.74166172E-05. + The total correlation energy is -1.941450755124 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.14146565E-04. + Largest element of DIIS residual : 0.84113081E-05. + The total correlation energy is -1.941448994451 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.46352035E-05. + Largest element of DIIS residual : -0.45381080E-05. + The total correlation energy is -1.941448942787 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.79440818E-05. + Largest element of DIIS residual : -0.34513148E-05. + The total correlation energy is -1.941449922288 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.30624988E-05. + Largest element of DIIS residual : -0.16276466E-05. + The total correlation energy is -1.941448694678 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.14954245E-05. + Largest element of DIIS residual : -0.11894177E-05. + The total correlation energy is -1.941448641863 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.98112665E-06. + Largest element of DIIS residual : -0.74135051E-06. + The total correlation energy is -1.941449124975 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.58936559E-06. + Largest element of DIIS residual : 0.29479782E-06. + The total correlation energy is -1.941449130350 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.36815968E-06. + Largest element of DIIS residual : -0.18909055E-06. + The total correlation energy is -1.941449250568 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.36090686E-06. + Largest element of DIIS residual : 0.20342465E-06. + The total correlation energy is -1.941449363723 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.14280238E-06. + Largest element of DIIS residual : 0.52122771E-07. + The total correlation energy is -1.941449315294 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.95573222E-07. + Largest element of DIIS residual : -0.55776190E-07. + The total correlation energy is -1.941449338732 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.38705037E-07. + Largest element of DIIS residual : 0.24433792E-07. + The total correlation energy is -1.941449354431 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.42241777E-07. + Largest element of DIIS residual : 0.16934389E-07. + The total correlation energy is -1.941449345759 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.23187674E-07. + Largest element of DIIS residual : -0.20308081E-07. + The total correlation energy is -1.941449346462 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.13579404E-07. + Largest element of DIIS residual : 0.80668651E-08. + The total correlation energy is -1.941449344704 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.11440262E-07. + Largest element of DIIS residual : -0.61258300E-08. + The total correlation energy is -1.941449338894 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : 0.50185491E-08. + Largest element of DIIS residual : -0.43389718E-08. + Amplitude equations converged in 36iterations. + The total correlation energy is -1.941449340732 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.10987 [ 8 29 ]-0.10076 [ 8 32 ] 0.10020 +[ 24 247 ]-0.07112 [ 9 28 ] 0.06056 [ 9 25 ]-0.05646 +[ 22 247 ]-0.05131 [ 12 116 ]-0.04680 [ 21 183 ] 0.04472 +[ 9 29 ]-0.04398 [ 8 25 ] 0.04128 [ 7 28 ] 0.04091 +[ 18 182 ]-0.04026 [ 23 248 ]-0.03776 [ 19 183 ]-0.03747 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2942202035. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06456 [ 15 15 116 116]-0.04863 [ 21 21 183 183]-0.04383 +[ 24 15 247 116]-0.04056 [ 15 24 116 247]-0.04056 [ 9 9 28 28]-0.03682 +[ 24 21 247 183] 0.03624 [ 21 24 183 247] 0.03624 [ 21 9 183 28]-0.03176 +[ 9 21 28 183]-0.03176 [ 21 15 183 116] 0.03103 [ 15 21 116 183] 0.03103 +[ 9 9 25 25]-0.02991 [ 9 9 28 25] 0.02937 [ 9 9 25 28] 0.02937 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6933589744. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.137685741688 -1715.466551069143 DIIS + 1 -1.680969966223 -1715.009835293679 DIIS + 2 -2.092550554427 -1715.421415881883 DIIS + 3 -1.919258442622 -1715.248123770077 DIIS + 4 -1.916123246685 -1715.244988574140 DIIS + 5 -1.940047465201 -1715.268912792656 DIIS + 6 -1.941267971421 -1715.270133298876 DIIS + 7 -1.940549447318 -1715.269414774774 DIIS + 8 -1.941465204463 -1715.270330531918 DIIS + 9 -1.941671842907 -1715.270537170362 DIIS + 10 -1.941369483036 -1715.270234810492 DIIS + 11 -1.941467773621 -1715.270333101076 DIIS + 12 -1.941464413503 -1715.270329740958 DIIS + 13 -1.941418682238 -1715.270284009693 DIIS + 14 -1.941465372855 -1715.270330700311 DIIS + 15 -1.941454417076 -1715.270319744531 DIIS + 16 -1.941439182710 -1715.270304510165 DIIS + 17 -1.941453039638 -1715.270318367094 DIIS + 18 -1.941450713309 -1715.270316040765 DIIS + 19 -1.941449428252 -1715.270314755707 DIIS + 20 -1.941450755124 -1715.270316082579 DIIS + 21 -1.941448994451 -1715.270314321906 DIIS + 22 -1.941448942787 -1715.270314270242 DIIS + 23 -1.941449922288 -1715.270315249743 DIIS + 24 -1.941448694678 -1715.270314022133 DIIS + 25 -1.941448641863 -1715.270313969319 DIIS + 26 -1.941449124975 -1715.270314452430 DIIS + 27 -1.941449130350 -1715.270314457806 DIIS + 28 -1.941449250568 -1715.270314578024 DIIS + 29 -1.941449363723 -1715.270314691179 DIIS + 30 -1.941449315294 -1715.270314642749 DIIS + 31 -1.941449338732 -1715.270314666187 DIIS + 32 -1.941449354431 -1715.270314681886 DIIS + 33 -1.941449345759 -1715.270314673214 DIIS + 34 -1.941449346462 -1715.270314673917 DIIS + 35 -1.941449344704 -1715.270314672159 DIIS + 36 -1.941449340732 -1715.270314668188 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.270314668188 + E(CCSD + T(CCSD)) = -1715.446270442537 + E(CCSD(T)) = -1715.408505414614 + @CHECKOUT-I, Total execution time (CPU/WALL): 155654.00/ 5113.26 seconds. +--executable xvcc finished with status 0 in 5113.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.99122305E-01. + Largest element of DIIS residual : 0.99122305E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.10854741E+00. + Largest element of DIIS residual : -0.11989737E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.18567044E-01. + Largest element of DIIS residual : 0.11082751E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81175585E-02. + Largest element of DIIS residual : 0.54429661E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.78870876E-02. + Largest element of DIIS residual : 0.65995602E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.50093055E-02. + Largest element of DIIS residual : 0.35946510E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.47054463E-02. + Largest element of DIIS residual : 0.30002692E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.26150890E-02. + Largest element of DIIS residual : 0.15429847E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.17896630E-02. + Largest element of DIIS residual : 0.88583352E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.85649311E-03. + Largest element of DIIS residual : -0.42953758E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.43640430E-03. + Largest element of DIIS residual : -0.30781392E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.24855209E-03. + Largest element of DIIS residual : -0.20003284E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.16358000E-03. + Largest element of DIIS residual : -0.14308356E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.11424060E-03. + Largest element of DIIS residual : 0.84426653E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.77505490E-04. + Largest element of DIIS residual : 0.66927962E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.76775736E-04. + Largest element of DIIS residual : 0.77698031E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.57472781E-04. + Largest element of DIIS residual : 0.44303849E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.63330086E-04. + Largest element of DIIS residual : 0.43186987E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.44709794E-04. + Largest element of DIIS residual : 0.23613327E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.31756300E-04. + Largest element of DIIS residual : 0.11289001E-04. + Convergence information after 21 iterations: + Largest element of residual vector : 0.16769105E-04. + Largest element of DIIS residual : 0.68759683E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.50184984E-05. + Largest element of DIIS residual : 0.33689379E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.41598465E-05. + Largest element of DIIS residual : 0.25198496E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15725141E-05. + Largest element of DIIS residual : 0.16837047E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.20373292E-05. + Largest element of DIIS residual : 0.13637809E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.13370609E-05. + Largest element of DIIS residual : 0.11797487E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.12798888E-05. + Largest element of DIIS residual : 0.80897318E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.90526409E-06. + Largest element of DIIS residual : 0.46003000E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.49972522E-06. + Largest element of DIIS residual : 0.23409840E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.23235324E-06. + Largest element of DIIS residual : -0.95202630E-07. + Convergence information after 31 iterations: + Largest element of residual vector : 0.87238197E-07. + Largest element of DIIS residual : 0.60873293E-07. + Convergence information after 32 iterations: + Largest element of residual vector : -0.47282137E-07. + Largest element of DIIS residual : -0.23437011E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.30819920E-07. + Largest element of DIIS residual : 0.24718675E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.28739404E-07. + Largest element of DIIS residual : 0.23800336E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.19171774E-07. + Largest element of DIIS residual : 0.17725203E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.21874602E-07. + Largest element of DIIS residual : 0.14280576E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.11504464E-07. + Largest element of DIIS residual : 0.66739459E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9553.72/ 462.39 seconds. +--executable xlambda finished with status 0 in 462.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328865327455333 0.0000000000D+00 + + + calling reload -8861473642045 -8861473642353 -8861473534267 -8861473439403 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999531 + E(SCF)= -1713.328865327455333 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3085741796 -7110.5677977084 A1 A1 (1) + 2 2 -31.8795158052 -867.4857271818 A1 A1 (1) + 3 109 -27.3704022666 -744.7865098897 B1 B1 (2) + 4 185 -27.3579661700 -744.4481064974 B2 B2 (3) + 5 3 -27.3475023137 -744.1633704918 A1 A1 (1) + 6 110 -20.6780388031 -562.6780418312 E B1 (2) + 7 4 -20.6780384959 -562.6780334722 E A1 (1) + 8 186 -20.6447117539 -561.7711667188 E B2 (3) + 9 5 -20.6447116837 -561.7711648086 E A1 (1) + 10 111 -11.3975028412 -310.1418196155 E B1 (2) + 11 6 -11.3975018771 -310.1417933789 E A1 (1) + 12 187 -11.3761374174 -309.5604368767 E B2 (3) + 13 7 -11.3761367229 -309.5604179766 E A1 (1) + 14 8 -4.0807604530 -111.0431372500 A1 A1 (1) + 15 112 -2.6743948774 -72.7739843710 B1 B1 (2) + 16 188 -2.6666538725 -72.5633409193 B2 B2 (3) + 17 9 -2.6502516541 -72.1170138670 A1 A1 (1) + 18 10 -1.5176643195 -41.2977456716 A1 A1 (1) + 19 113 -1.5175634242 -41.2950001697 B1 B1 (2) + 20 11 -1.4836100959 -40.3710831364 A1 A1 (1) + 21 189 -1.4834699576 -40.3672697776 B2 B2 (3) + 22 12 -0.8425175783 -22.9260688442 A1 A1 (1) + 23 114 -0.8205980238 -22.3296074425 B1 B1 (2) + 24 13 -0.7973426445 -21.6967964001 A1 A1 (1) + 25 190 -0.7949980882 -21.6329977797 B2 B2 (3) + 26 14 -0.7078874217 -19.2625960363 A1 A1 (1) + 27 261 -0.6620086062 -18.0141699968 A2 A2 (4) + 28 191 -0.6582247354 -17.9112056384 B2 B2 (3) + 29 115 -0.6540877718 -17.7986331367 B1 B1 (2) + 30 116 -0.6471330109 -17.6093844693 B1 B1 (2) + 31 15 -0.6466289751 -17.5956689578 A1 A1 (1) + 32 192 -0.6263435032 -17.0436732045 B2 B2 (3) + 33 16 -0.6262195385 -17.0402999557 A1 A1 (1) + 34 262 -0.6180457510 -16.8178798902 A2 A2 (4) + 35 193 -0.6112862024 -16.6339432195 B2 B2 (3) + 36 117 -0.5999845946 -16.3264108370 B1 B1 (2) + 37 17 -0.5996269647 -16.3166792332 A1 A1 (1) + 38 263 -0.4298499681 -11.6968122875 A2 A2 (4) + 39 118 -0.4298241834 -11.6961106485 B1 B1 (2) + 40 18 -0.3635597208 -9.8929629521 A1 A1 (1) + 41 194 -0.3219631606 -8.7610630037 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0072144175 0.1963142804 A1 A1 (1) + 43 20 0.0746309218 2.0308106271 A1 A1 (1) + 44 195 0.1021150703 2.7786923299 B2 B2 (3) + 45 119 0.1022485456 2.7823243776 B1 B1 (2) + 46 264 0.1119631801 3.0466730214 A2 A2 (4) + 47 21 0.1205414634 3.2800999774 A1 A1 (1) + 48 120 0.1268095450 3.4506631480 B1 B1 (2) + 49 196 0.1289733675 3.5095437527 B2 B2 (3) + 50 22 0.1500525528 4.0831375449 A1 A1 (1) + 51 121 0.1672052638 4.5498865388 B1 B1 (2) + 52 197 0.1763368174 4.7983687464 B2 B2 (3) + 53 265 0.2102958263 5.7224403571 A2 A2 (4) + 54 23 0.2570971130 6.9959681118 A1 A1 (1) + 55 24 0.2779243914 7.5627071694 A1 A1 (1) + 56 198 0.2779599694 7.5636752972 B2 B2 (3) + 57 25 0.3543308273 9.6418319911 A1 A1 (1) + 58 122 0.3837649204 10.4427743851 B1 B1 (2) + 59 26 0.3856661139 10.4945084902 A1 A1 (1) + 60 266 0.4195093544 11.4154298837 A2 A2 (4) + 61 199 0.4203861582 11.4392889279 B2 B2 (3) + 62 27 0.4301983744 11.7062929028 A1 A1 (1) + 63 123 0.4346062571 11.8262374913 B1 B1 (2) + 64 124 0.4504545548 12.2574915960 B1 B1 (2) + 65 28 0.4655060995 12.6670649479 A1 A1 (1) + 66 267 0.4803955797 13.0722283030 A2 A2 (4) + 67 200 0.4860636335 13.2264638868 B2 B2 (3) + 68 29 0.5160639560 14.0428141667 A1 A1 (1) + 69 201 0.5332248113 14.5097847782 B2 B2 (3) + 70 125 0.5578534633 15.1799644698 B1 B1 (2) + 71 30 0.5655503377 15.3894070709 A1 A1 (1) + 72 126 0.5787556844 15.7487428244 B1 B1 (2) + 73 31 0.5999625017 16.3258096587 A1 A1 (1) + 74 268 0.6173905119 16.8000499255 A2 A2 (4) + 75 32 0.6438337512 17.5196070507 A1 A1 (1) + 76 202 0.6469518210 17.6044540422 B2 B2 (3) + 77 203 0.6941764680 18.8895020193 B2 B2 (3) + 78 127 0.7161646384 19.4878305535 B1 B1 (2) + 79 33 0.7165669827 19.4987788970 A1 A1 (1) + 80 128 0.7350516158 20.0017713353 B1 B1 (2) + 81 204 0.7582361406 20.6326543299 B2 B2 (3) + 82 34 0.7590553648 20.6549465543 A1 A1 (1) + 83 35 0.7835971514 21.3227625182 A1 A1 (1) + 84 129 0.8229322191 22.3931241265 B1 B1 (2) + 85 205 0.8291280623 22.5617215920 B2 B2 (3) + 86 269 0.8424024693 22.9229365698 A2 A2 (4) + 87 36 0.8514185107 23.1682755284 A1 A1 (1) + 88 270 0.8651529032 23.5420073486 A2 A2 (4) + 89 271 0.8768139367 23.8593202028 A2 A2 (4) + 90 130 0.8806392980 23.9634135753 B1 B1 (2) + 91 37 0.8821190359 24.0036792907 A1 A1 (1) + 92 206 0.8869922612 24.1362864923 B2 B2 (3) + 93 38 0.9050277265 24.6270564538 A1 A1 (1) + 94 207 0.9149993612 24.8983984297 B2 B2 (3) + 95 131 0.9309645612 25.3328336054 B1 B1 (2) + 96 208 0.9357348828 25.4626406561 B2 B2 (3) + 97 39 0.9659702946 26.2853880386 A1 A1 (1) + 98 132 0.9834933376 26.7622142797 B1 B1 (2) + 99 272 0.9933016242 27.0291113281 A2 A2 (4) + 100 133 1.0657643819 29.0009232093 B1 B1 (2) + 101 209 1.0825857982 29.4586572184 B2 B2 (3) + 102 40 1.1066438482 30.1133100410 A1 A1 (1) + 103 41 1.1200076718 30.4769581682 A1 A1 (1) + 104 273 1.1417678983 31.0690840351 A2 A2 (4) + 105 42 1.1436553729 31.1204448284 A1 A1 (1) + 106 210 1.1748101356 31.9682090209 B2 B2 (3) + 107 134 1.2168474017 33.1121011871 B1 B1 (2) + 108 211 1.2606667210 34.3044854859 B2 B2 (3) + 109 135 1.2636219017 34.3849000401 B1 B1 (2) + 110 43 1.2807929465 34.8521479236 A1 A1 (1) + 111 44 1.3455421298 36.6140627740 A1 A1 (1) + 112 212 1.4241771343 38.7538300303 B2 B2 (3) + 113 45 1.4330063502 38.9940852087 A1 A1 (1) + 114 274 1.4388061014 39.1519044647 A2 A2 (4) + 115 136 1.4734410761 40.0943700385 B1 B1 (2) + 116 213 1.5007136918 40.8364956403 B2 B2 (3) + 117 46 1.5028514708 40.8946675654 A1 A1 (1) + 118 137 1.5116513997 41.1341258049 B1 B1 (2) + 119 47 1.6630615330 45.2542049929 A1 A1 (1) + 120 138 1.6885165596 45.9468714817 B1 B1 (2) + 121 275 1.7591179750 47.8680336627 A2 A2 (4) + 122 214 1.7597632875 47.8855935087 B2 B2 (3) + 123 48 1.7674719052 48.0953556613 A1 A1 (1) + 124 276 1.7977359633 48.9188825507 A2 A2 (4) + 125 139 1.8016888987 49.0264473911 B1 B1 (2) + 126 49 1.8273910051 49.7258372618 A1 A1 (1) + 127 140 1.8577067984 50.5507719373 B1 B1 (2) + 128 215 1.8586797711 50.5772478690 B2 B2 (3) + 129 277 1.8594429961 50.5980162786 A2 A2 (4) + 130 216 1.8802977944 51.1655041905 B2 B2 (3) + 131 50 1.8832332150 51.2453810440 A1 A1 (1) + 132 51 1.9984883577 54.3816329218 A1 A1 (1) + 133 217 2.1479273802 58.4480754572 B2 B2 (3) + 134 141 2.1719449641 59.1016271419 B1 B1 (2) + 135 52 2.1905585025 59.6081272720 A1 A1 (1) + 136 218 2.2216520441 60.4542255542 B2 B2 (3) + 137 53 2.2585702144 61.4588200398 A1 A1 (1) + 138 142 2.2641453538 61.6105272944 B1 B1 (2) + 139 278 2.2647828711 61.6278750219 A2 A2 (4) + 140 279 2.3109383699 62.8838299965 A2 A2 (4) + 141 143 2.3314618918 63.4423034193 B1 B1 (2) + 142 54 2.3334893763 63.4974740778 A1 A1 (1) + 143 219 2.3386316088 63.6374013384 B2 B2 (3) + 144 144 2.3775481459 64.6963741488 B1 B1 (2) + 145 280 2.3966249604 65.2154806643 A2 A2 (4) + 146 55 2.3993276898 65.2890256681 A1 A1 (1) + 147 220 2.4042733373 65.4236035810 B2 B2 (3) + 148 56 2.4290567523 66.0979945885 A1 A1 (1) + 149 221 2.4619087571 66.9919430850 B2 B2 (3) + 150 145 2.4765508456 67.3903745695 B1 B1 (2) + 151 281 2.4827646102 67.5594597003 A2 A2 (4) + 152 57 2.4843196783 67.6017752541 A1 A1 (1) + 153 146 2.5001833068 68.0334465324 B1 B1 (2) + 154 58 2.5156089004 68.4531982721 A1 A1 (1) + 155 222 2.5259467308 68.7345049408 B2 B2 (3) + 156 147 2.6571034911 72.3034618299 B1 B1 (2) + 157 59 2.6633702232 72.4739882792 A1 A1 (1) + 158 282 2.7375117544 74.4914819119 A2 A2 (4) + 159 60 2.7377396677 74.4976837472 A1 A1 (1) + 160 223 2.7819915068 75.7018375074 B2 B2 (3) + 161 148 2.7822719768 75.7094694832 B1 B1 (2) + 162 61 2.8106909521 76.4827891154 A1 A1 (1) + 163 224 2.8269758231 76.9259229851 B2 B2 (3) + 164 283 2.8781237574 78.3177290361 A2 A2 (4) + 165 225 2.8866475943 78.5496744300 B2 B2 (3) + 166 62 2.8990757189 78.8878608932 A1 A1 (1) + 167 63 2.9027431536 78.9876568645 A1 A1 (1) + 168 149 2.9090781529 79.1600409582 B1 B1 (2) + 169 284 2.9274404774 79.6597052099 A2 A2 (4) + 170 150 2.9286036916 79.6913578789 B1 B1 (2) + 171 226 2.9301787913 79.7342185216 B2 B2 (3) + 172 227 3.0065076561 81.8112325258 B2 B2 (3) + 173 228 3.0875769574 84.0172403651 B2 B2 (3) + 174 64 3.1139746918 84.7355592376 A1 A1 (1) + 175 285 3.1189484959 84.8709033274 A2 A2 (4) + 176 151 3.1229072394 84.9786262135 B1 B1 (2) + 177 152 3.1450996088 85.5825112857 B1 B1 (2) + 178 65 3.1491286096 85.6921459725 A1 A1 (1) + 179 229 3.1503976000 85.7266769559 B2 B2 (3) + 180 286 3.1780982611 86.4804502646 A2 A2 (4) + 181 153 3.1963398716 86.9768297220 B1 B1 (2) + 182 66 3.2046811022 87.2038061470 A1 A1 (1) + 183 230 3.2501820492 88.4419498605 B2 B2 (3) + 184 154 3.2644492955 88.8301813706 B1 B1 (2) + 185 287 3.2776407109 89.1891380331 A2 A2 (4) + 186 67 3.2888714066 89.4947407992 A1 A1 (1) + 187 288 3.3012926606 89.8327403030 A2 A2 (4) + 188 68 3.3237097194 90.4427394851 A1 A1 (1) + 189 69 3.3263589022 90.5148274136 A1 A1 (1) + 190 155 3.3414760871 90.9261869292 B1 B1 (2) + 191 231 3.3519284505 91.2106101946 B2 B2 (3) + 192 156 3.3597915262 91.4245753630 B1 B1 (2) + 193 289 3.3642478648 91.5458385007 A2 A2 (4) + 194 70 3.4366242270 93.5152994426 A1 A1 (1) + 195 232 3.4449217184 93.7410856614 B2 B2 (3) + 196 290 3.5058051513 95.3978080986 A2 A2 (4) + 197 71 3.5277804454 95.9957862508 A1 A1 (1) + 198 157 3.5341444703 96.1689601719 B1 B1 (2) + 199 233 3.5677467901 97.0833257791 B2 B2 (3) + 200 72 3.6107525905 98.2535731034 A1 A1 (1) + 201 158 3.7112415103 100.9880156255 B1 B1 (2) + 202 234 3.7440376107 101.8804428893 B2 B2 (3) + 203 73 3.7753721828 102.7330999449 A1 A1 (1) + 204 159 3.8421351994 104.5498139855 B1 B1 (2) + 205 291 3.8458581871 104.6511216302 A2 A2 (4) + 206 74 3.8472428827 104.6888011148 A1 A1 (1) + 207 235 3.8600443759 105.0371474538 B2 B2 (3) + 208 75 3.9292966486 106.9215975982 A1 A1 (1) + 209 160 3.9363798546 107.1143414308 B1 B1 (2) + 210 76 4.0279948932 109.6073133734 A1 A1 (1) + 211 236 4.0351658832 109.8024459315 B2 B2 (3) + 212 237 4.0599180069 110.4759854570 B2 B2 (3) + 213 292 4.0737421313 110.8521590081 A2 A2 (4) + 214 161 4.0791419021 110.9990942401 B1 B1 (2) + 215 77 4.0811031601 111.0524627837 A1 A1 (1) + 216 162 4.5657413146 124.2401374158 B1 B1 (2) + 217 78 4.5875201600 124.8327699296 A1 A1 (1) + 218 238 4.6227733879 125.7920590300 B2 B2 (3) + 219 79 4.6335454381 126.0851814166 A1 A1 (1) + 220 293 4.6338270418 126.0928442424 A2 A2 (4) + 221 163 4.6544431209 126.6538362760 B1 B1 (2) + 222 239 4.6551534887 126.6731663680 B2 B2 (3) + 223 294 4.6659821450 126.9678290844 A2 A2 (4) + 224 80 4.8205857342 131.1748066248 A1 A1 (1) + 225 164 4.8604660813 132.2600060423 B1 B1 (2) + 226 81 4.9051364651 133.4755489805 A1 A1 (1) + 227 240 4.9069100425 133.5238104749 B2 B2 (3) + 228 82 5.0030714204 136.1404945981 A1 A1 (1) + 229 241 5.0660908175 137.8553395729 B2 B2 (3) + 230 83 5.1285848243 139.5558879539 A1 A1 (1) + 231 165 5.2302895471 142.3234141596 B1 B1 (2) + 232 166 5.5064551514 149.8382622994 B1 B1 (2) + 233 295 5.5081701330 149.8849293226 A2 A2 (4) + 234 242 5.5083463474 149.8897243580 B2 B2 (3) + 235 84 5.5089759494 149.9068566997 A1 A1 (1) + 236 167 5.5190347872 150.1805715931 B1 B1 (2) + 237 243 5.5366315301 150.6594033101 B2 B2 (3) + 238 85 5.5366437918 150.6597369667 A1 A1 (1) + 239 296 5.5372116315 150.6751886706 A2 A2 (4) + 240 168 5.5455108951 150.9010231144 B1 B1 (2) + 241 86 5.6079178676 152.5992031706 A1 A1 (1) + 242 297 5.7704443124 157.0217725740 A2 A2 (4) + 243 244 5.8376003695 158.8491817905 B2 B2 (3) + 244 169 5.8899977982 160.2749883124 B1 B1 (2) + 245 298 5.8911878013 160.3073699432 A2 A2 (4) + 246 87 5.9046706295 160.6742563494 A1 A1 (1) + 247 245 5.9141336622 160.9317585608 B2 B2 (3) + 248 299 5.9161306931 160.9861005342 A2 A2 (4) + 249 88 5.9223465890 161.1552436617 A1 A1 (1) + 250 170 5.9315303614 161.4051468134 B1 B1 (2) + 251 246 6.0185103554 163.7719927790 B2 B2 (3) + 252 89 6.3275029643 172.1801091270 A1 A1 (1) + 253 300 6.6998316311 182.3116872295 A2 A2 (4) + 254 171 6.7284044059 183.0891919597 B1 B1 (2) + 255 90 6.7384819236 183.3634151570 A1 A1 (1) + 256 172 6.7392123154 183.3832901283 B1 B1 (2) + 257 247 6.7409449061 183.4304363190 B2 B2 (3) + 258 301 6.7426711543 183.4774099185 A2 A2 (4) + 259 91 6.7638561339 184.0538825227 A1 A1 (1) + 260 302 6.7658358370 184.1077529819 A2 A2 (4) + 261 173 6.7698561232 184.2171505322 B1 B1 (2) + 262 248 6.7718628251 184.2717556648 B2 B2 (3) + 263 249 6.7766273740 184.4014056329 B2 B2 (3) + 264 92 6.7814254313 184.5319674109 A1 A1 (1) + 265 93 6.7891335585 184.7417162130 A1 A1 (1) + 266 174 6.8059278821 185.1987129939 B1 B1 (2) + 267 250 6.8367482571 186.0373780321 B2 B2 (3) + 268 94 6.9168813260 188.2179096941 A1 A1 (1) + 269 175 6.9209217364 188.3278548509 B1 B1 (2) + 270 303 6.9795697977 189.9237497321 A2 A2 (4) + 271 251 6.9908414904 190.2304680835 B2 B2 (3) + 272 95 7.0323665885 191.3604234484 A1 A1 (1) + 273 96 7.2581231786 197.5035725771 A1 A1 (1) + 274 176 7.2639460183 197.6620201018 B1 B1 (2) + 275 304 7.2664470919 197.7300777730 A2 A2 (4) + 276 252 7.2672653638 197.7523440833 B2 B2 (3) + 277 177 7.2946375187 198.4971782862 B1 B1 (2) + 278 305 7.2963121250 198.5427466402 A2 A2 (4) + 279 97 7.2966540897 198.5520519711 A1 A1 (1) + 280 253 7.3053511747 198.7887116859 B2 B2 (3) + 281 98 7.4578052456 202.9371978598 A1 A1 (1) + 282 178 7.4836273981 203.6398543512 B1 B1 (2) + 283 254 7.5026834748 204.1583965607 B2 B2 (3) + 284 99 7.5234517019 204.7235287527 A1 A1 (1) + 285 100 7.9447733622 216.1882739857 A1 A1 (1) + 286 255 7.9886263686 217.3815749566 B2 B2 (3) + 287 101 7.9989969795 217.6637736244 A1 A1 (1) + 288 179 8.1993957122 223.1169003724 B1 B1 (2) + 289 306 9.0121428104 245.2328732683 A2 A2 (4) + 290 256 9.0182316368 245.3985586593 B2 B2 (3) + 291 102 9.0212482400 245.4806446045 A1 A1 (1) + 292 180 9.0679388826 246.7511615835 B1 B1 (2) + 293 307 9.1338206782 248.5438963810 A2 A2 (4) + 294 181 9.1546219256 249.1099271009 B1 B1 (2) + 295 103 9.1783945049 249.7568118694 A1 A1 (1) + 296 257 9.2706024563 252.2659177877 B2 B2 (3) + 297 104 9.3759579157 255.1327855869 A1 A1 (1) + 298 182 9.5847818193 260.8151728911 B1 B1 (2) + 299 308 9.6548527846 262.7219007918 A2 A2 (4) + 300 105 9.7854940510 266.2768303812 A1 A1 (1) + 301 258 9.7948676054 266.5318977622 B2 B2 (3) + 302 259 10.0145354505 272.5093637167 B2 B2 (3) + 303 106 10.1570751006 276.3880647862 A1 A1 (1) + 304 183 10.2344397190 278.4932630790 B1 B1 (2) + 305 107 14.3472637834 390.4088955498 A1 A1 (1) + 306 260 14.3744671369 391.1491364322 B2 B2 (3) + 307 108 14.3870638142 391.4919094487 A1 A1 (1) + 308 184 14.7113822685 400.3170632514 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.34/ 3.18 seconds. +--executable xvscf finished with status 0 in 3.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24773786 AO integrals were read. + 26581918 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52603435 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101643393 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 81871568 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3085742 1 155 2.2641454 2 + 2 -31.8795158 1 156 2.3314619 2 + 3 -27.3475023 1 157 2.3775481 2 + 4 -20.6780385 1 158 2.4765508 2 + 5 -20.6447117 1 159 2.5001833 2 + 6 -11.3975019 1 160 2.6571035 2 + 7 -11.3761367 1 161 2.7822720 2 + 8 -4.0807605 1 162 2.9090782 2 + 9 -2.6502517 1 163 2.9286037 2 + 10 -1.5176643 1 164 3.1229072 2 + 11 -1.4836101 1 165 3.1450996 2 + 12 -0.8425176 1 166 3.1963399 2 + 13 -0.7973426 1 167 3.2644493 2 + 14 -0.7078874 1 168 3.3414761 2 + 15 -0.6466290 1 169 3.3597915 2 + 16 -0.6262195 1 170 3.5341445 2 + 17 -0.5996270 1 171 3.7112415 2 + 18 -0.3635597 1 172 3.8421352 2 + 19 -27.3704023 2 173 3.9363799 2 + 20 -20.6780388 2 174 4.0791419 2 + 21 -11.3975028 2 175 4.5657413 2 + 22 -2.6743949 2 176 4.6544431 2 + 23 -1.5175634 2 177 4.8604661 2 + 24 -0.8205980 2 178 5.2302895 2 + 25 -0.6540878 2 179 5.5064552 2 + 26 -0.6471330 2 180 5.5190348 2 + 27 -0.5999846 2 181 5.5455109 2 + 28 -0.4298242 2 182 5.8899978 2 + 29 -27.3579662 3 183 5.9315304 2 + 30 -20.6447118 3 184 6.7284044 2 + 31 -11.3761374 3 185 6.7392123 2 + 32 -2.6666539 3 186 6.7698561 2 + 33 -1.4834700 3 187 6.8059279 2 + 34 -0.7949981 3 188 6.9209217 2 + 35 -0.6582247 3 189 7.2639460 2 + 36 -0.6263435 3 190 7.2946375 2 + 37 -0.6112862 3 191 7.4836274 2 + 38 -0.3219632 3 192 8.1993957 2 + 39 -0.6620086 4 193 9.0679389 2 + 40 -0.6180458 4 194 9.1546219 2 + 41 -0.4298500 4 195 9.5847818 2 + 42 0.0072144 1 196 10.2344397 2 + 43 0.0746309 1 197 14.7113823 2 + 44 0.1205415 1 198 0.1021151 3 + 45 0.1500526 1 199 0.1289734 3 + 46 0.2570971 1 200 0.1763368 3 + 47 0.2779244 1 201 0.2779600 3 + 48 0.3543308 1 202 0.4203862 3 + 49 0.3856661 1 203 0.4860636 3 + 50 0.4301984 1 204 0.5332248 3 + 51 0.4655061 1 205 0.6469518 3 + 52 0.5160640 1 206 0.6941765 3 + 53 0.5655503 1 207 0.7582361 3 + 54 0.5999625 1 208 0.8291281 3 + 55 0.6438338 1 209 0.8869923 3 + 56 0.7165670 1 210 0.9149994 3 + 57 0.7590554 1 211 0.9357349 3 + 58 0.7835972 1 212 1.0825858 3 + 59 0.8514185 1 213 1.1748101 3 + 60 0.8821190 1 214 1.2606667 3 + 61 0.9050277 1 215 1.4241771 3 + 62 0.9659703 1 216 1.5007137 3 + 63 1.1066438 1 217 1.7597633 3 + 64 1.1200077 1 218 1.8586798 3 + 65 1.1436554 1 219 1.8802978 3 + 66 1.2807929 1 220 2.1479274 3 + 67 1.3455421 1 221 2.2216520 3 + 68 1.4330064 1 222 2.3386316 3 + 69 1.5028515 1 223 2.4042733 3 + 70 1.6630615 1 224 2.4619088 3 + 71 1.7674719 1 225 2.5259467 3 + 72 1.8273910 1 226 2.7819915 3 + 73 1.8832332 1 227 2.8269758 3 + 74 1.9984884 1 228 2.8866476 3 + 75 2.1905585 1 229 2.9301788 3 + 76 2.2585702 1 230 3.0065077 3 + 77 2.3334894 1 231 3.0875770 3 + 78 2.3993277 1 232 3.1503976 3 + 79 2.4290568 1 233 3.2501820 3 + 80 2.4843197 1 234 3.3519285 3 + 81 2.5156089 1 235 3.4449217 3 + 82 2.6633702 1 236 3.5677468 3 + 83 2.7377397 1 237 3.7440376 3 + 84 2.8106910 1 238 3.8600444 3 + 85 2.8990757 1 239 4.0351659 3 + 86 2.9027432 1 240 4.0599180 3 + 87 3.1139747 1 241 4.6227734 3 + 88 3.1491286 1 242 4.6551535 3 + 89 3.2046811 1 243 4.9069100 3 + 90 3.2888714 1 244 5.0660908 3 + 91 3.3237097 1 245 5.5083463 3 + 92 3.3263589 1 246 5.5366315 3 + 93 3.4366242 1 247 5.8376004 3 + 94 3.5277804 1 248 5.9141337 3 + 95 3.6107526 1 249 6.0185104 3 + 96 3.7753722 1 250 6.7409449 3 + 97 3.8472429 1 251 6.7718628 3 + 98 3.9292966 1 252 6.7766274 3 + 99 4.0279949 1 253 6.8367483 3 + 100 4.0811032 1 254 6.9908415 3 + 101 4.5875202 1 255 7.2672654 3 + 102 4.6335454 1 256 7.3053512 3 + 103 4.8205857 1 257 7.5026835 3 + 104 4.9051365 1 258 7.9886264 3 + 105 5.0030714 1 259 9.0182316 3 + 106 5.1285848 1 260 9.2706025 3 + 107 5.5089759 1 261 9.7948676 3 + 108 5.5366438 1 262 10.0145355 3 + 109 5.6079179 1 263 14.3744671 3 + 110 5.9046706 1 264 0.1119632 4 + 111 5.9223466 1 265 0.2102958 4 + 112 6.3275030 1 266 0.4195094 4 + 113 6.7384819 1 267 0.4803956 4 + 114 6.7638561 1 268 0.6173905 4 + 115 6.7814254 1 269 0.8424025 4 + 116 6.7891336 1 270 0.8651529 4 + 117 6.9168813 1 271 0.8768139 4 + 118 7.0323666 1 272 0.9933016 4 + 119 7.2581232 1 273 1.1417679 4 + 120 7.2966541 1 274 1.4388061 4 + 121 7.4578052 1 275 1.7591180 4 + 122 7.5234517 1 276 1.7977360 4 + 123 7.9447734 1 277 1.8594430 4 + 124 7.9989970 1 278 2.2647829 4 + 125 9.0212482 1 279 2.3109384 4 + 126 9.1783945 1 280 2.3966250 4 + 127 9.3759579 1 281 2.4827646 4 + 128 9.7854941 1 282 2.7375118 4 + 129 10.1570751 1 283 2.8781238 4 + 130 14.3472638 1 284 2.9274405 4 + 131 14.3870638 1 285 3.1189485 4 + 132 0.1022485 2 286 3.1780983 4 + 133 0.1268095 2 287 3.2776407 4 + 134 0.1672053 2 288 3.3012927 4 + 135 0.3837649 2 289 3.3642479 4 + 136 0.4346063 2 290 3.5058052 4 + 137 0.4504546 2 291 3.8458582 4 + 138 0.5578535 2 292 4.0737421 4 + 139 0.5787557 2 293 4.6338270 4 + 140 0.7161646 2 294 4.6659821 4 + 141 0.7350516 2 295 5.5081701 4 + 142 0.8229322 2 296 5.5372116 4 + 143 0.8806393 2 297 5.7704443 4 + 144 0.9309646 2 298 5.8911878 4 + 145 0.9834933 2 299 5.9161307 4 + 146 1.0657644 2 300 6.6998316 4 + 147 1.2168474 2 301 6.7426712 4 + 148 1.2636219 2 302 6.7658358 4 + 149 1.4734411 2 303 6.9795698 4 + 150 1.5116514 2 304 7.2664471 4 + 151 1.6885166 2 305 7.2963121 4 + 152 1.8016889 2 306 9.0121428 4 + 153 1.8577068 2 307 9.1338207 4 + 154 2.1719450 2 308 9.6548528 4 +------------------------------------------------------------------------ + -261.30857417959919 -31.879515805205685 -27.347502313747736 -20.678038495910869 -20.644711683736205 -11.397501877059742 -11.376136722863139 -4.0807604529945918 -2.6502516541290690 -1.5176643195420607 -1.4836100959260927 -0.84251757829244067 -0.79734264447782766 -0.70788742171410135 -0.64662897505664318 -0.62621953853660084 -0.59962696469282917 -0.36355972082422761 -27.370402266638795 -20.678038803098826 -11.397502841237792 -2.6743948773644401 -1.5175634241976976 -0.82059802378484326 -0.65408777183588374 -0.64713301085895880 -0.59998459457220199 -0.42982418337992212 -27.357966170047536 -20.644711753933144 -11.376137417426461 -2.6666538724856075 -1.4834699575613361 -0.79499808817758633 -0.65822473540369997 -0.62634350315746024 -0.61128620235725195 -0.32196316059918662 -0.66200860617906732 -0.61804575103642867 -0.42984996814033544 7.2144174919234168E-003 7.4630921819813609E-002 0.12054146344652319 0.15005255281852764 0.25709711296158005 0.27792439135447228 0.35433082726192933 0.38566611391811506 0.43019837436196290 0.46550609947778254 0.51606395604090860 0.56555033769165308 0.59996250167491860 0.64383375123531628 0.71656698266202201 0.75905536483129243 0.78359715141262587 0.85141851069528107 0.88211903591513130 0.90502772651556906 0.96597029457338612 1.1066438482156600 1.1200076717974607 1.1436553728628671 1.2807929465149677 1.3455421297676864 1.4330063501544414 1.5028514708083724 1.6630615330228828 1.7674719052065375 1.8273910051105131 1.8832332149634059 1.9984883577000239 2.1905585025117307 2.2585702143985946 2.3334893762817188 2.3993276897521607 2.4290567523464053 2.4843196782895443 2.5156089003578419 2.6633702231830094 2.7377396677015491 2.8106909520590810 2.8990757189206016 2.9027431536047810 3.1139746918426137 3.1491286096286504 3.2046811022096526 3.2888714066316145 3.3237097194079586 3.3263589021952260 3.4366242270004368 3.5277804453984767 3.6107525905274480 3.7753721828375313 3.8472428827257876 3.9292966486304692 4.0279948932493133 4.0811031600729706 4.5875201600242690 4.6335454380701142 4.8205857341589624 4.9051364650757261 5.0030714204022848 5.1285848243173948 5.5089759493689652 5.5366437917555436 5.6079178675872114 5.9046706294753113 5.9223465890278000 6.3275029643310150 6.7384819235982301 6.7638561339263683 6.7814254313468432 6.7891335584563191 6.9168813260016080 7.0323665884782320 7.2581231785909424 7.2966540896659833 7.4578052455723256 7.5234517019340803 7.9447733622283518 7.9989969794927953 9.0212482399734135 9.1783945049032027 9.3759579157175459 9.7854940510387376 10.157075100642032 14.347263783355713 14.387063814210544 0.10224854564405067 0.12680954500745900 0.16720526376458369 0.38376492042335664 0.43460625714772705 0.45045455483734520 0.55785346325947338 0.57875568444684333 0.71616463841798794 0.73505161576244815 0.82293221911288361 0.88063929801173968 0.93096456115576254 0.98349333756108448 1.0657643818755878 1.2168474017062683 1.2636219017113106 1.4734410760777661 1.5116513997198919 1.6885165596424430 1.8016888987370328 1.8577067984455409 2.1719449641043953 2.2641453537557497 2.3314618917650036 2.3775481458537038 2.4765508456092440 2.5001833068304706 2.6571034911041531 2.7822719767770079 2.9090781528653005 2.9286036916042648 3.1229072393853037 3.1450996087799505 3.1963398715715470 3.2644492955322568 3.3414760871420235 3.3597915261828333 3.5341444702862082 3.7112415102525258 3.8421351993999933 3.9363798545719386 4.0791419020645012 4.5657413145637538 4.6544431208880042 4.8604660813490179 5.2302895471172475 5.5064551513910382 5.5190347872255137 5.5455108950604455 5.8899977982146661 5.9315303614231096 6.7284044059199948 6.7392123153988974 6.7698561232353018 6.8059278821472606 6.9209217364102305 7.2639460183360223 7.2946375187318280 7.4836273980528869 8.1993957121801255 9.0679388826485674 9.1546219256485610 9.5847818193299013 10.234439719041585 14.711382268472530 0.10211507033967700 0.12897336754602626 0.17633681742002721 0.27795996940063677 0.42038615824066972 0.48606363345675585 0.53322481128391552 0.64695182098627113 0.69417646804854871 0.75823614061052658 0.82912806233782299 0.88699226119684260 0.91499936124840997 0.93573488278100525 1.0825857982053793 1.1748101355580836 1.2606667210437512 1.4241771342769749 1.5007136917663768 1.7597632874736073 1.8586797710926553 1.8802977944338584 2.1479273801711689 2.2216520441288878 2.3386316088007635 2.4042733373484055 2.4619087570912979 2.5259467308366852 2.7819915068115137 2.8269758231060940 2.8866475943313996 2.9301787913355706 3.0065076561225479 3.0875769574119105 3.1503975999960883 3.2501820491987332 3.3519284504518438 3.4449217183653267 3.5677467900827824 3.7440376107190598 3.8600443759059058 4.0351658832405999 4.0599180068518157 4.6227733879204003 4.6551534887404005 4.9069100424665626 5.0660908174506085 5.5083463473615684 5.5366315301008484 5.8376003695033978 5.9141336621931924 6.0185103554476891 6.7409449061317819 6.7718628250574975 6.7766273740016985 6.8367482570593481 6.9908414903868916 7.2672653637773053 7.3053511746811397 7.5026834747668403 7.9886263686484060 9.0182316368136242 9.2706024563133749 9.7948676053783696 10.014535450510984 14.374467136874793 0.11196318013562587 0.21029582630807192 0.41950935444532861 0.48039557970521046 0.61739051185045812 0.84240246932145924 0.86515290319876781 0.87681393672899122 0.99330162420392021 1.1417678983255273 1.4388061014466411 1.7591179749700439 1.7977359633497414 1.8594429961482488 2.2647828710514202 2.3109383698754296 2.3966249604303576 2.4827646102075454 2.7375117544341236 2.8781237574300467 2.9274404773528429 3.1189484959214262 3.1780982610617547 3.2776407109484431 3.3012926605933286 3.3642478647615675 3.5058051513307591 3.8458581870643704 4.0737421313199365 4.6338270417527072 4.6659821449710090 5.5081701330415394 5.5372116314593764 5.7704443124345195 5.8911878013212320 5.9161306930920263 6.6998316311074930 6.7426711542548032 6.7658358369946354 6.9795697976953610 7.2664470918798774 7.2963121250288498 9.0121428103629100 9.1338206781875257 9.6548527845795800 + @CHECKOUT-I, Total execution time (CPU/WALL): 657.10/ 135.46 seconds. +--executable xvtran finished with status 0 in 135.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401244 + HHHH 97573 + + TOTAL 284035026 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.00/ 34.02 seconds. +--executable xintprc finished with status 0 in 34.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.52/ 6.55 seconds. +--executable xfillfc finished with status 0 in 6.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00139 2.00135 2.00056 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98033 1.98019 1.98011 1.98005 1.96075 1.96067 1.96003 + 1.95979 1.94989 1.93766 1.93748 1.93718 1.93690 1.93578 1.93319 + 1.93129 1.93095 1.92939 1.92769 1.91577 1.89582 1.88844 1.88579 + 1.87302 0.12536 0.11629 0.11553 0.10362 0.08175 0.07806 0.07441 + 0.07122 0.06561 0.02805 0.02702 0.02629 0.02626 0.02385 0.02361 + 0.01855 0.01743 0.01742 0.01432 0.01288 0.01258 0.01222 0.01212 + 0.01171 0.01169 0.00980 0.00968 0.00919 0.00918 0.00900 0.00888 + 0.00882 0.00856 0.00841 0.00834 0.00814 0.00805 0.00802 0.00801 + 0.00786 0.00757 0.00725 0.00701 0.00699 0.00690 0.00677 0.00675 + 0.00630 0.00622 0.00598 0.00572 0.00560 0.00502 0.00486 0.00459 + 0.00440 0.00431 0.00419 0.00414 0.00364 0.00324 0.00314 0.00299 + 0.00299 0.00288 0.00283 0.00274 0.00265 0.00261 0.00255 0.00251 + 0.00244 0.00239 0.00236 0.00231 0.00218 0.00208 0.00172 0.00171 + 0.00168 0.00164 0.00153 0.00147 0.00146 0.00145 0.00145 0.00142 + 0.00141 0.00138 0.00117 0.00113 0.00112 0.00110 0.00109 0.00096 + 0.00095 0.00091 0.00089 0.00089 0.00087 0.00078 0.00073 0.00073 + 0.00072 0.00072 0.00069 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00059 0.00059 0.00058 0.00057 0.00057 0.00054 0.00054 0.00053 + 0.00052 0.00052 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00045 0.00042 0.00041 + 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00031 0.00030 0.00030 + 0.00030 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00027 + 0.00026 0.00025 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00001 0.00001 -.00000 -.00004 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1096.82/ 166.72 seconds. +--executable xdens finished with status 0 in 167.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 74.79/ 57.78 seconds. +--executable xanti finished with status 0 in 57.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 888.32/ 29.11 seconds. +--executable xbcktrn finished with status 0 in 29.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2540815259 + C #2 y -1.9883094370 + C #2 z 1.4439413431 + C #3 x 2.6483032025 + C #3 z -0.3310107316 + O #4 y 2.5653943362 + O #4 z -1.7423915109 + O #5 x -3.2395468193 + O #5 z 0.3753793735 + + + FE#1 0.0000000000 0.0000000000 0.2540815259 + C #2 1 0.0000000000 -0.9941547185 0.7219706716 + C #2 2 0.0000000000 0.9941547185 0.7219706716 + C #3 1 1.3241516012 0.0000000000 -0.1655053658 + C #3 2 -1.3241516012 0.0000000000 -0.1655053658 + O #4 1 0.0000000000 1.2826971681 -0.8711957555 + O #4 2 0.0000000000 -1.2826971681 -0.8711957555 + O #5 1 -1.6197734097 0.0000000000 0.1876896867 + O #5 2 1.6197734097 0.0000000000 0.1876896867 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -35.1506270516 + C #2 y -21.6644786682 + C #2 z -0.3103408749 + C #3 x 11.5073154506 + C #3 z -4.7753257095 + O #4 y -91.2112938754 + O #4 z 55.8724453692 + O #5 x 106.9299004518 + O #5 z -15.6361517332 + + + FE#1 0.0000000000 0.0000000000 -35.1506270516 + C #2 1 0.0000000000 -10.8322393341 -0.1551704374 + C #2 2 0.0000000000 10.8322393341 -0.1551704374 + C #3 1 5.7536577253 0.0000000000 -2.3876628548 + C #3 2 -5.7536577253 0.0000000000 -2.3876628548 + O #4 1 0.0000000000 -45.6056469377 27.9362226846 + O #4 2 0.0000000000 45.6056469377 27.9362226846 + O #5 1 53.4649502259 0.0000000000 -7.8180758666 + O #5 2 -53.4649502259 0.0000000000 -7.8180758666 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.1887216779 + C #2 y -0.7434095448 + C #2 z 0.5595265574 + C #3 x 1.0125133254 + C #3 z -0.1383035954 + O #4 y 1.1430869156 + O #4 z -0.7796819043 + O #5 x -1.4801023111 + O #5 z 0.1697372643 + + + FE#1 0.0000000000 0.0000000000 0.1887216779 + C #2 1 0.0000000000 -0.3717047724 0.2797632787 + C #2 2 0.0000000000 0.3717047724 0.2797632787 + C #3 1 0.5062566627 0.0000000000 -0.0691517977 + C #3 2 -0.5062566627 0.0000000000 -0.0691517977 + O #4 1 0.0000000000 0.5715434578 -0.3898409521 + O #4 2 0.0000000000 -0.5715434578 -0.3898409521 + O #5 1 -0.7400511555 0.0000000000 0.0848686321 + O #5 2 0.7400511555 0.0000000000 0.0848686321 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.88720885 -4.79680728 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.63 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 19.1069239111 + C #2 y 7.7699526319 + C #2 z 2.6408408273 + C #3 x -0.6839403041 + C #3 z 1.2552259552 + O #4 y 51.2431463497 + O #4 z -31.7130269234 + O #5 x -60.8423362942 + O #5 z 8.7100362298 + + + FE#1 0.0000000000 0.0000000000 19.1069239111 + C #2 1 0.0000000000 3.8849763160 1.3204204136 + C #2 2 0.0000000000 -3.8849763160 1.3204204136 + C #3 1 -0.3419701520 0.0000000000 0.6276129776 + C #3 2 0.3419701520 0.0000000000 0.6276129776 + O #4 1 0.0000000000 25.6215731748 -15.8565134617 + O #4 2 0.0000000000 -25.6215731748 -15.8565134617 + O #5 1 -30.4211681471 0.0000000000 4.3550181149 + O #5 2 30.4211681471 0.0000000000 4.3550181149 + + + Evaluation of 2e integral derivatives required 8054.27 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0045100065 + C #2 y 0.0192900656 + C #2 z -0.0118148871 + C #3 x -0.0251706051 + C #3 z 0.0016025439 + O #4 y -0.0293350004 + O #4 z 0.0190860626 + O #5 x 0.0367082696 + O #5 z -0.0043637130 + + + FE#1 0.0000000000 0.0000000000 -0.0045100065 + C #2 1 0.0000000000 0.0096450328 -0.0059074435 + C #2 2 0.0000000000 -0.0096450328 -0.0059074435 + C #3 1 -0.0125853025 0.0000000000 0.0008012720 + C #3 2 0.0125853025 0.0000000000 0.0008012720 + O #4 1 0.0000000000 -0.0146675002 0.0095430313 + O #4 2 0.0000000000 0.0146675002 0.0095430313 + O #5 1 0.0183541348 0.0000000000 -0.0021818565 + O #5 2 -0.0183541348 0.0000000000 -0.0021818565 + + + Molecular gradient norm 0.613E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.68693372 -1.74601165 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8058.82/ 406.76 seconds. +--executable xvdint finished with status 0 in 407.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + OriVec is 1.0000000000000000 -2.7207807348408310E-016 0.0000000000000000 1 + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.004510006453502 + 0.000000000000000 0.009645032796543 -0.005907443547625 + 0.000000000000000 -0.009645032796543 -0.005907443547625 + -0.012585302548977 0.000000000000000 0.000801271969700 + 0.012585302548977 0.000000000000000 0.000801271969700 + 0.000000000000000 -0.014667500200709 0.009543031292781 + 0.000000000000000 0.014667500200709 0.009543031292781 + 0.018354134801403 0.000000000000000 -0.002181856488315 + -0.018354134801403 0.000000000000000 -0.002181856488315 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000042 + [RC1 ] 3.394952973257318 -0.011276217662838 + [AC1 ] 1.098982018036419 0.002981886234334 + [RC1 ] 3.394952973257318 -0.011276217662838 + [AC1 ] 1.098982018036419 0.002981886234334 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.485920187450434 -0.012608294222356 + [AC2 ] 1.654249943110706 0.000873526120164 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.485920187450434 -0.012608294222356 + [AC2 ] 1.654249943110706 0.000873526120164 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.582400386797347 0.017472128593560 + [AO1 ] 1.049112962784199 -0.005382692771895 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.582400386797347 0.017472128593560 + [AO1 ] 1.049112962784199 -0.005382692771895 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.667103702008307 0.018478014265073 + [AO2 ] 1.665055189243341 0.002520114968258 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.667103702008307 0.018478014265073 + [AO2 ] 1.665055189243341 0.002520114968258 + [D180 ] 3.141592653589793 -0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.000000 0.000000 0.000000 0.000000 0.000000 + AC1 0.000000 0.250000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 0.250000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 0.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 0.000000 0.000000 + + AO1 RO2 AO2 + RC1 0.000000 0.000000 0.000000 + AC1 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.250000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.000000 0.000000 0.000000 0.000000 0.000000 + AC1 1.000000 0.000000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 0.000000 0.000000 + AC2 0.000000 1.000000 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 1.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 1.000000 0.000000 + + 6 7 8 + RC1 0.000000 0.000000 1.000000 + AC1 0.000000 0.000000 0.000000 + RC2 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.000000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 0.25000 0.25000 1.00000 1.00000 + 1.00000 1.00000 + Gradients along Hessian eigenvectors: + 0.00422 0.00124 -0.00761 0.00356 0.02471 -0.01783 + 0.02613 -0.01595 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.04065. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0112762177 0.0059671174 1.7965317367 1.8024988541 + AC1 0.0029818862 -0.6833979849 62.9670313943 62.2836334094 + RC2 -0.0126082942 0.0066720219 1.8446695132 1.8513415351 + AC2 0.0008735261 -0.2001974399 94.7815400000 94.5813425601 + RO1 0.0174721286 -0.0092458522 2.9540790523 2.9448332001 + AO1 -0.0053826928 1.2336223130 60.1097450000 61.3433673130 + RO2 0.0184780143 -0.0097781440 2.9989021162 2.9891239722 + AO2 0.0025201150 -0.5775678063 95.4006350000 94.8230671937 +-------------------------------------------------------------------------- + Minimum force: 0.000873526 / RMS force: 0.011055618 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263291654 0.0390609998 0.0494707180 + Rotational constants (in MHz): + 789.3286333167 1171.0194773739 1483.0950226574 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.60443464 + X 0 -0.00000000 0.00000000 1.75772351 + C 6 -0.00000000 -3.01540120 0.97978533 + C 6 0.00000000 3.01540120 0.97978533 + C 6 3.48735048 -0.00000000 -0.88387727 + C 6 -3.48735048 0.00000000 -0.88387727 + O 8 -0.00000000 -4.88327683 2.06427928 + O 8 0.00000000 4.88327683 2.06427928 + O 8 5.62862441 -0.00000000 -1.07936557 + O 8 -5.62862441 0.00000000 -1.07936557 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.80250 1.64793 0.00000 + C [ 4] 1.80250 1.64793 3.19136 0.00000 + C [ 5] 1.85134 2.31509 2.63143 2.63143 0.00000 + C [ 6] 1.85134 2.31509 2.63143 2.63143 3.69085 + O [ 7] 2.94483 2.58921 1.14296 4.21901 3.53796 + O [ 8] 2.94483 2.58921 4.21901 1.14296 3.53796 + O [ 9] 2.98912 3.33552 3.55039 3.55039 1.13783 + O [10] 2.98912 3.33552 3.55039 3.55039 4.82508 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.53796 0.00000 + O [ 8] 3.53796 5.16824 0.00000 + O [ 9] 4.82508 4.27981 4.27981 0.00000 + O [10] 1.13783 4.27981 4.27981 5.95708 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0494707180 0.0390609998 0.0263291654 + Rotational constants (in MHz): + 1483.0950226574 1171.0194773739 789.3286333167 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.72/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.604434636243125 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 582.1565168876 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.60/ 0.11 SECONDS. + @TWOEL-I, 24812636 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 101846524 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52694085 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82045785 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 261399030. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3512.92/ 149.92 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3515.59/ 150.07 seconds. +--executable xvmol finished with status 0 in 150.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.30/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.424247993807285 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 1 -1713.340604197028597 0.2462338107D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 2 -1713.340328786142663 0.4745208825D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 3 -1713.341846368148026 0.2197751344D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 4 -1713.342041378612748 0.2226237507D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 5 -1713.342128237499082 0.4066995231D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 6 -1713.342184889996815 0.7419632472D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 7 -1713.342246502197895 0.7867868021D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.342299600099750 0.7232050753D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 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-1713.342378497054369 0.2431239876D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 380 -1713.342378497017535 0.6217161230D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 381 -1713.342378497048003 0.8540534946D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 382 -1713.342378497040272 0.4068769766D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000341 + E(SCF)= -1713.342378497049822 0.6730416224D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3028626855 -7110.4123800528 A1 A1 (1) + 2 2 -31.8739513850 -867.3343116102 A1 A1 (1) + 3 109 -27.3650725872 -744.6414819392 B1 B1 (2) + 4 185 -27.3509093545 -744.2560807834 B2 B2 (3) + 5 3 -27.3432661396 -744.0480983329 A1 A1 (1) + 6 110 -20.6766795923 -562.6410558243 E B1 (2) + 7 4 -20.6766792945 -562.6410477211 E A1 (1) + 8 186 -20.6418984745 -561.6946134922 E B2 (3) + 9 5 -20.6418983896 -561.6946111834 E A1 (1) + 10 111 -11.3897043814 -309.9296127360 E B1 (2) + 11 6 -11.3897035207 -309.9295893134 E A1 (1) + 12 187 -11.3662605935 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-17.1475679693 B2 B2 (3) + 34 262 -0.6241200775 -16.9831707156 A2 A2 (4) + 35 193 -0.6122300046 -16.6596253850 B2 B2 (3) + 36 117 -0.6033106528 -16.4169174825 B1 B1 (2) + 37 17 -0.5958530691 -16.2139863139 A1 A1 (1) + 38 118 -0.4336215268 -11.7994416170 B1 B1 (2) + 39 263 -0.4246550072 -11.5554502132 A2 A2 (4) + 40 18 -0.3481339622 -9.4732067193 A1 A1 (1) + 41 194 -0.3180280801 -8.6539840197 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0149023669 0.4055140198 A1 A1 (1) + 43 20 0.0769864304 2.0949072749 A1 A1 (1) + 44 195 0.1033935523 2.8134815922 B2 B2 (3) + 45 119 0.1034335077 2.8145688339 B1 B1 (2) + 46 264 0.1195841975 3.2540514474 A2 A2 (4) + 47 21 0.1242422173 3.3808026084 A1 A1 (1) + 48 120 0.1300229375 3.5381040029 B1 B1 (2) + 49 196 0.1402947188 3.8176133812 B2 B2 (3) + 50 22 0.1637649882 4.4562718817 A1 A1 (1) + 51 197 0.1721976833 4.6857371799 B2 B2 (3) + 52 121 0.1798175849 4.8930852456 B1 B1 (2) + 53 265 0.2192975500 5.9673897104 A2 A2 (4) + 54 23 0.2626313314 7.1465618505 A1 A1 (1) + 55 24 0.2785385356 7.5794188835 A1 A1 (1) + 56 198 0.2820926676 7.6761317322 B2 B2 (3) + 57 25 0.3537523681 9.6260913157 A1 A1 (1) + 58 122 0.3868401149 10.5264546798 B1 B1 (2) + 59 26 0.3923488372 10.6763546355 A1 A1 (1) + 60 199 0.4184660294 11.3870395658 B2 B2 (3) + 61 266 0.4206500240 11.4464690807 A2 A2 (4) + 62 27 0.4326974628 11.7742965577 A1 A1 (1) + 63 123 0.4354879575 11.8502297781 B1 B1 (2) + 64 124 0.4547623091 12.3747115480 B1 B1 (2) + 65 28 0.4740335557 12.8991088273 A1 A1 (1) + 66 267 0.4786138567 13.0237451548 A2 A2 (4) + 67 200 0.4874881838 13.2652278720 B2 B2 (3) + 68 29 0.5154054389 14.0248950040 A1 A1 (1) + 69 201 0.5305603493 14.4372810820 B2 B2 (3) + 70 125 0.5616562357 15.2834431690 B1 B1 (2) + 71 30 0.5705581278 15.5256759686 A1 A1 (1) + 72 126 0.5779649996 15.7272271955 B1 B1 (2) + 73 31 0.5994012519 16.3105372758 A1 A1 (1) + 74 268 0.6167934461 16.7838029396 A2 A2 (4) + 75 32 0.6479159224 17.6306885754 A1 A1 (1) + 76 202 0.6610889423 17.9891446706 B2 B2 (3) + 77 203 0.6976248906 18.9833383665 B2 B2 (3) + 78 127 0.7153111689 19.4646064675 B1 B1 (2) + 79 33 0.7224515827 19.6589070038 A1 A1 (1) + 80 128 0.7504568633 20.4209694335 B1 B1 (2) + 81 34 0.7624069266 20.7461471863 A1 A1 (1) + 82 204 0.7625957599 20.7512856010 B2 B2 (3) + 83 35 0.7770810144 21.1454494150 A1 A1 (1) + 84 129 0.8216557924 22.3583907892 B1 B1 (2) + 85 205 0.8341403251 22.6981121965 B2 B2 (3) + 86 269 0.8459419558 23.0192508944 A2 A2 (4) + 87 36 0.8530834202 23.2135800188 A1 A1 (1) + 88 270 0.8690780377 23.6488156890 A2 A2 (4) + 89 271 0.8820075086 24.0006444794 A2 A2 (4) + 90 130 0.8825898104 24.0164897145 B1 B1 (2) + 91 206 0.8939912477 24.3267385980 B2 B2 (3) + 92 37 0.8980023355 24.4358858461 A1 A1 (1) + 93 38 0.9049863723 24.6259311475 A1 A1 (1) + 94 207 0.9115230909 24.8038043048 B2 B2 (3) + 95 131 0.9366074418 25.4863841929 B1 B1 (2) + 96 208 0.9456900750 25.7335352075 B2 B2 (3) + 97 39 0.9776012153 26.6018814815 A1 A1 (1) + 98 132 0.9795707228 26.6554745053 B1 B1 (2) + 99 272 0.9925319522 27.0081674872 A2 A2 (4) + 100 133 1.0743080745 29.2334089050 B1 B1 (2) + 101 209 1.0817404224 29.4356533731 B2 B2 (3) + 102 40 1.1132620118 30.2933994275 A1 A1 (1) + 103 41 1.1196314477 30.4667205897 A1 A1 (1) + 104 273 1.1463895134 31.1948445740 A2 A2 (4) + 105 42 1.1828724589 32.1875959923 A1 A1 (1) + 106 210 1.1998162253 32.6486593175 B2 B2 (3) + 107 134 1.2156481824 33.0794687719 B1 B1 (2) + 108 211 1.2461186718 33.9086129402 B2 B2 (3) + 109 135 1.2811022483 34.8605644533 B1 B1 (2) + 110 43 1.2891752325 35.0802415215 A1 A1 (1) + 111 44 1.3552015763 36.8769096763 A1 A1 (1) + 112 212 1.4263905452 38.8140600039 B2 B2 (3) + 113 45 1.4370970366 39.1053984454 A1 A1 (1) + 114 274 1.4415099134 39.2254789275 A2 A2 (4) + 115 46 1.4789155379 40.2433377186 A1 A1 (1) + 116 136 1.4830754103 40.3565336011 B1 B1 (2) + 117 213 1.5042241948 40.9320212850 B2 B2 (3) + 118 137 1.5254006765 41.5082626456 B1 B1 (2) + 119 47 1.6926907647 46.0604573756 A1 A1 (1) + 120 138 1.6951497218 46.1273690013 B1 B1 (2) + 121 214 1.7596020988 47.8812073406 B2 B2 (3) + 122 275 1.7653813767 48.0384694887 A2 A2 (4) + 123 48 1.7797052597 48.4282421619 A1 A1 (1) + 124 276 1.8065564519 49.1589002452 A2 A2 (4) + 125 139 1.8089159559 49.2231056133 B1 B1 (2) + 126 49 1.8329087694 49.8759832623 A1 A1 (1) + 127 140 1.8585674636 50.5741918280 B1 B1 (2) + 128 277 1.8683292839 50.8398244610 A2 A2 (4) + 129 215 1.8728453144 50.9627118980 B2 B2 (3) + 130 50 1.8834649333 51.2516864207 A1 A1 (1) + 131 216 1.8863793836 51.3309926454 B2 B2 (3) + 132 51 2.0073482682 54.6227233425 A1 A1 (1) + 133 141 2.1815076864 59.3618420459 B1 B1 (2) + 134 217 2.1930285980 59.6753419874 B2 B2 (3) + 135 52 2.2007364381 59.8850829796 A1 A1 (1) + 136 218 2.2294335773 60.6659718378 B2 B2 (3) + 137 278 2.2655973466 61.6500380284 A2 A2 (4) + 138 53 2.2695036473 61.7563338754 A1 A1 (1) + 139 142 2.2913885911 62.3518534698 B1 B1 (2) + 140 279 2.3050047273 62.7223673726 A2 A2 (4) + 141 143 2.3259163118 63.2914005155 B1 B1 (2) + 142 54 2.3301676979 63.4070866138 A1 A1 (1) + 143 219 2.3356781594 63.5570338938 B2 B2 (3) + 144 144 2.3799794774 64.7625340440 B1 B1 (2) + 145 55 2.3925755947 65.1052918213 A1 A1 (1) + 146 280 2.4024506435 65.3740055593 A2 A2 (4) + 147 220 2.4105811249 65.5952472055 B2 B2 (3) + 148 56 2.4296538557 66.1142425972 A1 A1 (1) + 149 221 2.4756188268 67.3650130486 B2 B2 (3) + 150 281 2.4811928432 67.5166897458 A2 A2 (4) + 151 145 2.4899656369 67.7554095998 B1 B1 (2) + 152 146 2.5064547979 68.2041024812 B1 B1 (2) + 153 57 2.5082600395 68.2532256026 A1 A1 (1) + 154 58 2.5351832959 68.9858446539 A1 A1 (1) + 155 222 2.5409854860 69.1437302741 B2 B2 (3) + 156 147 2.6452233480 71.9801867007 B1 B1 (2) + 157 59 2.6815603239 72.9689660834 A1 A1 (1) + 158 60 2.7525544642 74.9008148539 A1 A1 (1) + 159 282 2.7692846852 75.3560673124 A2 A2 (4) + 160 148 2.7953247842 76.0646544294 B1 B1 (2) + 161 223 2.7969957122 76.1101226939 B2 B2 (3) + 162 224 2.8083258690 76.4184319346 B2 B2 (3) + 163 61 2.8278998515 76.9510670772 A1 A1 (1) + 164 283 2.8779164540 78.3120880230 A2 A2 (4) + 165 225 2.8879723154 78.5857219218 B2 B2 (3) + 166 62 2.9027116817 78.9868004700 A1 A1 (1) + 167 63 2.9093720237 79.1680375895 A1 A1 (1) + 168 149 2.9111802723 79.2172425351 B1 B1 (2) + 169 150 2.9309201479 79.7543918587 B1 B1 (2) + 170 284 2.9340720583 79.8401597013 A2 A2 (4) + 171 226 2.9348708937 79.8618971167 B2 B2 (3) + 172 227 3.0033271367 81.7246861933 B2 B2 (3) + 173 228 3.0860633246 83.9760523218 B2 B2 (3) + 174 64 3.1116724796 84.6729128572 A1 A1 (1) + 175 285 3.1226219136 84.9708621038 A2 A2 (4) + 176 151 3.1266345128 85.0800504807 B1 B1 (2) + 177 286 3.1575483654 85.9212591757 A2 A2 (4) + 178 152 3.1576991440 85.9253620687 B1 B1 (2) + 179 229 3.1620498617 86.0437511166 B2 B2 (3) + 180 65 3.1727755026 86.3356106421 A1 A1 (1) + 181 66 3.1971897504 86.9999561004 A1 A1 (1) + 182 153 3.2090623635 87.3230263267 B1 B1 (2) + 183 230 3.2552116150 88.5788113049 B2 B2 (3) + 184 154 3.2665036229 88.8860824592 B1 B1 (2) + 185 287 3.2833864688 89.3454880522 A2 A2 (4) + 186 67 3.2873722987 89.4539479994 A1 A1 (1) + 187 288 3.3012241911 89.8308771535 A2 A2 (4) + 188 68 3.3271546284 90.5364802232 A1 A1 (1) + 189 155 3.3431438009 90.9715677268 B1 B1 (2) + 190 69 3.3569641007 91.3476372028 A1 A1 (1) + 191 156 3.3589416824 91.4014499387 B1 B1 (2) + 192 231 3.3601174938 91.4334453931 B2 B2 (3) + 193 289 3.3739474974 91.8097789219 A2 A2 (4) + 194 70 3.4424262690 93.6731810310 A1 A1 (1) + 195 232 3.4508935157 93.9035865280 B2 B2 (3) + 196 290 3.5169942043 95.7022777096 A2 A2 (4) + 197 71 3.5215273769 95.8256316062 A1 A1 (1) + 198 157 3.5237331459 95.8856536323 B1 B1 (2) + 199 233 3.5665796072 97.0515651190 B2 B2 (3) + 200 72 3.6222434078 98.5662541378 A1 A1 (1) + 201 158 3.7343075020 101.6156731713 B1 B1 (2) + 202 73 3.7845876719 102.9838661508 A1 A1 (1) + 203 234 3.7878114645 103.0715900086 B2 B2 (3) + 204 74 3.8514836926 104.8041994173 A1 A1 (1) + 205 159 3.8527488771 104.8386268381 B1 B1 (2) + 206 291 3.8627658571 105.1112027220 A2 A2 (4) + 207 235 3.8791600921 105.5573125372 B2 B2 (3) + 208 75 3.9203050813 106.6769246131 A1 A1 (1) + 209 160 3.9547568262 107.6144042504 B1 B1 (2) + 210 236 4.0390504172 109.9081494733 B2 B2 (3) + 211 76 4.0517167546 110.2528180364 A1 A1 (1) + 212 237 4.0550929947 110.3446902008 B2 B2 (3) + 213 292 4.0926367288 111.3663071453 A2 A2 (4) + 214 161 4.0934595012 111.3886959197 B1 B1 (2) + 215 77 4.1202654144 112.1181219019 A1 A1 (1) + 216 162 4.5834193243 124.7211805175 B1 B1 (2) + 217 78 4.6065024598 125.3493045676 A1 A1 (1) + 218 79 4.6441557425 126.3739024781 A1 A1 (1) + 219 293 4.6515341107 126.5746780836 A2 A2 (4) + 220 238 4.6554546501 126.6813613861 B2 B2 (3) + 221 239 4.6713756684 127.1145943175 B2 B2 (3) + 222 163 4.6753789722 127.2235297538 B1 B1 (2) + 223 294 4.6925793147 127.6915748678 A2 A2 (4) + 224 80 4.7932483172 130.4309176919 A1 A1 (1) + 225 164 4.8484428448 131.9328371439 B1 B1 (2) + 226 81 4.8954497297 133.2119595105 A1 A1 (1) + 227 240 4.9604489135 134.9806772211 B2 B2 (3) + 228 241 5.0442604453 137.2613049458 B2 B2 (3) + 229 82 5.0518476935 137.4677644670 A1 A1 (1) + 230 83 5.1647544491 140.5401134823 A1 A1 (1) + 231 165 5.2736212911 143.5025308578 B1 B1 (2) + 232 166 5.5077212461 149.8727144869 B1 B1 (2) + 233 295 5.5089709104 149.9067195812 A2 A2 (4) + 234 242 5.5091582238 149.9118166379 B2 B2 (3) + 235 84 5.5098970814 149.9319219757 A1 A1 (1) + 236 167 5.5250283060 150.3436635299 B1 B1 (2) + 237 243 5.5385649577 150.7120145504 B2 B2 (3) + 238 85 5.5388153392 150.7188277757 A1 A1 (1) + 239 296 5.5390397470 150.7249342224 A2 A2 (4) + 240 168 5.5451766858 150.8919288190 B1 B1 (2) + 241 86 5.6401880081 153.4773183365 A1 A1 (1) + 242 297 5.7656199099 156.8904939063 A2 A2 (4) + 243 244 5.8631945104 159.5456337712 B2 B2 (3) + 244 169 5.9126139194 160.8904042573 B1 B1 (2) + 245 298 5.9137204567 160.9205146681 A2 A2 (4) + 246 87 5.9276548934 161.2996899678 A1 A1 (1) + 247 245 5.9396721264 161.6266955016 B2 B2 (3) + 248 88 5.9464300882 161.8105889923 A1 A1 (1) + 249 299 5.9465688747 161.8143655651 A2 A2 (4) + 250 170 5.9603788446 162.1901539494 B1 B1 (2) + 251 246 6.0380392216 164.3034002427 B2 B2 (3) + 252 89 6.3623678112 173.1288298420 A1 A1 (1) + 253 171 6.7416720206 183.4502221104 B1 B1 (2) + 254 90 6.7426962649 183.4780932128 A1 A1 (1) + 255 247 6.7440743020 183.5155915095 B2 B2 (3) + 256 300 6.7459771833 183.5673715419 A2 A2 (4) + 257 301 6.7568799854 183.8640518693 A2 A2 (4) + 258 302 6.7701415362 184.2249170141 A2 A2 (4) + 259 172 6.7729970375 184.3026191550 B1 B1 (2) + 260 173 6.7791199900 184.4692331629 B1 B1 (2) + 261 248 6.7793059418 184.4742931674 B2 B2 (3) + 262 91 6.7852812106 184.6368884986 A1 A1 (1) + 263 92 6.8259695089 185.7440733831 A1 A1 (1) + 264 93 6.8344599463 185.9751099312 A1 A1 (1) + 265 249 6.8530456049 186.4808514124 B2 B2 (3) + 266 174 6.8778725912 187.1564280553 B1 B1 (2) + 267 250 6.8838023792 187.3177857891 B2 B2 (3) + 268 94 6.9867427518 190.1189357361 A1 A1 (1) + 269 175 6.9903239680 190.2163855847 B1 B1 (2) + 270 251 7.0315925367 191.3393604292 B2 B2 (3) + 271 303 7.0337715892 191.3986554610 A2 A2 (4) + 272 95 7.0881927995 192.8795318797 A1 A1 (1) + 273 96 7.2583134197 197.5087493013 A1 A1 (1) + 274 176 7.2633192933 197.6449660469 B1 B1 (2) + 275 304 7.2651732250 197.6954140921 A2 A2 (4) + 276 252 7.2675471678 197.7600123611 B2 B2 (3) + 277 177 7.2958269452 198.5295442245 B1 B1 (2) + 278 97 7.2984253332 198.6002499568 A1 A1 (1) + 279 253 7.3003377158 198.6522885354 B2 B2 (3) + 280 305 7.3017033638 198.6894497044 A2 A2 (4) + 281 98 7.4620195682 203.0518754094 A1 A1 (1) + 282 178 7.4863381471 203.7136175816 B1 B1 (2) + 283 254 7.5150645860 204.4953037253 B2 B2 (3) + 284 99 7.5360189855 205.0655019250 A1 A1 (1) + 285 100 7.9542316199 216.4456462627 A1 A1 (1) + 286 101 8.0188213673 218.2032226406 A1 A1 (1) + 287 255 8.0319826948 218.5613605702 B2 B2 (3) + 288 179 8.2066740035 223.3149527481 B1 B1 (2) + 289 306 9.0145514354 245.2984152866 A2 A2 (4) + 290 102 9.0241989939 245.5609387012 A1 A1 (1) + 291 256 9.0248753284 245.5793426987 B2 B2 (3) + 292 180 9.0733322993 246.8979239110 B1 B1 (2) + 293 307 9.1387247672 248.6773434273 A2 A2 (4) + 294 181 9.1576374326 249.1919832157 B1 B1 (2) + 295 103 9.1837001474 249.9011857409 A1 A1 (1) + 296 257 9.2711570620 252.2810093744 B2 B2 (3) + 297 104 9.3774421445 255.1731735063 A1 A1 (1) + 298 182 9.5792408401 260.6643951814 B1 B1 (2) + 299 308 9.6680206766 263.0802173513 A2 A2 (4) + 300 105 9.7809431892 266.1529951359 A1 A1 (1) + 301 258 9.8120982781 267.0007682030 B2 B2 (3) + 302 259 10.0130150037 272.4679902559 B2 B2 (3) + 303 106 10.1538342673 276.2998772282 A1 A1 (1) + 304 183 10.2360919879 278.5382236009 B1 B1 (2) + 305 107 14.7396099209 401.0851767236 A1 A1 (1) + 306 260 14.9208626342 406.0173137969 B2 B2 (3) + 307 108 14.9353025837 406.4102447998 A1 A1 (1) + 308 184 15.1109622234 411.1901866039 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1774.16/ 505.98 seconds. +--executable xvscf finished with status 0 in 505.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24812636 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52694085 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101846524 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82045785 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5284364 1 147 3.1266345 2 + 2 -1.4955577 1 148 3.1576991 2 + 3 -0.8386609 1 149 3.2090624 2 + 4 -0.7963669 1 150 3.2665036 2 + 5 -0.7078332 1 151 3.3431438 2 + 6 -0.6527652 1 152 3.3589417 2 + 7 -0.6327873 1 153 3.5237331 2 + 8 -0.5958531 1 154 3.7343075 2 + 9 -0.3481340 1 155 3.8527489 2 + 10 -1.5283444 2 156 3.9547568 2 + 11 -0.8202249 2 157 4.0934595 2 + 12 -0.6591939 2 158 4.5834193 2 + 13 -0.6489051 2 159 4.6753790 2 + 14 -0.6033107 2 160 4.8484428 2 + 15 -0.4336215 2 161 5.2736213 2 + 16 -1.4954256 3 162 5.5077212 2 + 17 -0.7929734 3 163 5.5250283 2 + 18 -0.6629281 3 164 5.5451767 2 + 19 -0.6301616 3 165 5.9126139 2 + 20 -0.6122300 3 166 5.9603788 2 + 21 -0.3180281 3 167 6.7416720 2 + 22 -0.6671775 4 168 6.7729970 2 + 23 -0.6241201 4 169 6.7791200 2 + 24 -0.4246550 4 170 6.8778726 2 + 25 0.0149024 1 171 6.9903240 2 + 26 0.0769864 1 172 7.2633193 2 + 27 0.1242422 1 173 7.2958269 2 + 28 0.1637650 1 174 7.4863381 2 + 29 0.2626313 1 175 8.2066740 2 + 30 0.2785385 1 176 9.0733323 2 + 31 0.3537524 1 177 9.1576374 2 + 32 0.3923488 1 178 9.5792408 2 + 33 0.4326975 1 179 10.2360920 2 + 34 0.4740336 1 180 15.1109622 2 + 35 0.5154054 1 181 0.1033936 3 + 36 0.5705581 1 182 0.1402947 3 + 37 0.5994013 1 183 0.1721977 3 + 38 0.6479159 1 184 0.2820927 3 + 39 0.7224516 1 185 0.4184660 3 + 40 0.7624069 1 186 0.4874882 3 + 41 0.7770810 1 187 0.5305603 3 + 42 0.8530834 1 188 0.6610889 3 + 43 0.8980023 1 189 0.6976249 3 + 44 0.9049864 1 190 0.7625958 3 + 45 0.9776012 1 191 0.8341403 3 + 46 1.1132620 1 192 0.8939912 3 + 47 1.1196314 1 193 0.9115231 3 + 48 1.1828725 1 194 0.9456901 3 + 49 1.2891752 1 195 1.0817404 3 + 50 1.3552016 1 196 1.1998162 3 + 51 1.4370970 1 197 1.2461187 3 + 52 1.4789155 1 198 1.4263905 3 + 53 1.6926908 1 199 1.5042242 3 + 54 1.7797053 1 200 1.7596021 3 + 55 1.8329088 1 201 1.8728453 3 + 56 1.8834649 1 202 1.8863794 3 + 57 2.0073483 1 203 2.1930286 3 + 58 2.2007364 1 204 2.2294336 3 + 59 2.2695036 1 205 2.3356782 3 + 60 2.3301677 1 206 2.4105811 3 + 61 2.3925756 1 207 2.4756188 3 + 62 2.4296539 1 208 2.5409855 3 + 63 2.5082600 1 209 2.7969957 3 + 64 2.5351833 1 210 2.8083259 3 + 65 2.6815603 1 211 2.8879723 3 + 66 2.7525545 1 212 2.9348709 3 + 67 2.8278999 1 213 3.0033271 3 + 68 2.9027117 1 214 3.0860633 3 + 69 2.9093720 1 215 3.1620499 3 + 70 3.1116725 1 216 3.2552116 3 + 71 3.1727755 1 217 3.3601175 3 + 72 3.1971898 1 218 3.4508935 3 + 73 3.2873723 1 219 3.5665796 3 + 74 3.3271546 1 220 3.7878115 3 + 75 3.3569641 1 221 3.8791601 3 + 76 3.4424263 1 222 4.0390504 3 + 77 3.5215274 1 223 4.0550930 3 + 78 3.6222434 1 224 4.6554547 3 + 79 3.7845877 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9.1387247671968108 9.6680206766437617 + @CHECKOUT-I, Total execution time (CPU/WALL): 603.25/ 123.71 seconds. +--executable xvtran finished with status 0 in 123.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.342378497050 a.u. + E2(AA) = -0.317546511573 a.u. + E2(AB) = -1.484394440719 a.u. + E2(TOT) = -2.119487463865 a.u. + Total MP2 energy = -1715.461865960915 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.08710 [ 24 15 247 116]-0.06370 [ 15 24 116 247]-0.06370 +[ 15 15 116 116]-0.06027 [ 24 21 247 183] 0.05911 [ 21 24 183 247] 0.05911 +[ 21 21 183 183]-0.05804 [ 9 9 28 28]-0.05701 [ 24 9 247 28]-0.05631 +[ 9 24 28 247]-0.05631 [ 21 9 183 28] 0.05092 [ 9 21 28 183] 0.05092 +[ 21 15 183 116] 0.04817 [ 15 21 116 183] 0.04817 [ 15 9 116 28]-0.04714 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7185405971. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 36.70/ 26.53 seconds. +--executable xintprc finished with status 0 in 26.79 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.119487463865 a.u. + The total correlation energy is -1.675772989343 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13302109E+00. + Largest element of DIIS residual : -0.13302109E+00. + The total correlation energy is -2.075520733382 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17028503E+00. + Largest element of DIIS residual : 0.35580016E-01. + The total correlation energy is -1.908287482877 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.48435729E-01. + Largest element of DIIS residual : -0.15927520E-01. + The total correlation energy is -1.905081611250 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16257534E-01. + Largest element of DIIS residual : -0.82415422E-02. + The total correlation energy is -1.928236691910 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.47509901E-02. + Largest element of DIIS residual : -0.41061223E-02. + The total correlation energy is -1.929395191087 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35243425E-02. + Largest element of DIIS residual : -0.25652673E-02. + The total correlation energy is -1.928793702261 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.18791251E-02. + Largest element of DIIS residual : 0.15607394E-02. + The total correlation energy is -1.929732978324 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.17676870E-02. + Largest element of DIIS residual : 0.94233297E-03. + The total correlation energy is -1.930016239410 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.81484309E-03. + Largest element of DIIS residual : 0.73067747E-03. + The total correlation energy is -1.929666695655 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.82769787E-03. + Largest element of DIIS residual : 0.59619967E-03. + The total correlation energy is -1.929813445306 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.74006570E-03. + Largest element of DIIS residual : -0.49329500E-03. + The total correlation energy is -1.929788303002 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.61198536E-03. + Largest element of DIIS residual : -0.46286866E-03. + The total correlation energy is -1.929728242844 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.34163103E-03. + Largest element of DIIS residual : -0.15589114E-03. + The total correlation energy is -1.929840299423 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.44373118E-03. + Largest element of DIIS residual : -0.24608403E-03. + The total correlation energy is -1.929849027511 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.96871208E-04. + Largest element of DIIS residual : -0.93991883E-04. + The total correlation energy is -1.929810689476 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.16037523E-03. + Largest element of DIIS residual : -0.64395935E-04. + The total correlation energy is -1.929856074431 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.10441218E-03. + Largest element of DIIS residual : -0.51604722E-04. + The total correlation energy is -1.929844633260 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.44502125E-04. + Largest element of DIIS residual : -0.52434272E-04. + The total correlation energy is -1.929840256067 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32943589E-04. + Largest element of DIIS residual : -0.36138582E-04. + The total correlation energy is -1.929851426403 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.36427275E-04. + Largest element of DIIS residual : -0.28681831E-04. + The total correlation energy is -1.929846953668 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.30289119E-04. + Largest element of DIIS residual : -0.21903169E-04. + The total correlation energy is -1.929839212408 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.17626188E-04. + Largest element of DIIS residual : -0.12525832E-04. + The total correlation energy is -1.929844984505 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.20154850E-04. + Largest element of DIIS residual : 0.63071305E-05. + The total correlation energy is -1.929841511457 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.17405702E-04. + Largest element of DIIS residual : 0.36695904E-05. + The total correlation energy is -1.929840412813 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.96286361E-05. + Largest element of DIIS residual : 0.39676357E-05. + The total correlation energy is -1.929842147357 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.16532057E-05. + Largest element of DIIS residual : -0.11267871E-05. + The total correlation energy is -1.929840645861 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.26851816E-05. + Largest element of DIIS residual : 0.35291169E-06. + The total correlation energy is -1.929840793758 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.62027798E-06. + Largest element of DIIS residual : -0.66073035E-06. + The total correlation energy is -1.929841023470 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.40169474E-06. + Largest element of DIIS residual : 0.22973129E-06. + The total correlation energy is -1.929840918128 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.21613551E-06. + Largest element of DIIS residual : 0.13484152E-06. + The total correlation energy is -1.929840973795 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16611000E-06. + Largest element of DIIS residual : 0.67246690E-07. + The total correlation energy is -1.929840986182 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.86523188E-07. + Largest element of DIIS residual : -0.66090822E-07. + The total correlation energy is -1.929840974619 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.50709532E-07. + Largest element of DIIS residual : -0.43458643E-07. + The total correlation energy is -1.929840977051 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : -0.41370158E-07. + Largest element of DIIS residual : -0.29079432E-07. + The total correlation energy is -1.929840965480 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.36361277E-07. + Largest element of DIIS residual : -0.18516456E-07. + The total correlation energy is -1.929840965040 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : 0.24233943E-07. + Largest element of DIIS residual : -0.19785267E-07. + The total correlation energy is -1.929840967227 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : 0.17966903E-07. + Largest element of DIIS residual : 0.12198794E-07. + The total correlation energy is -1.929840962126 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : 0.20730749E-07. + Largest element of DIIS residual : 0.47948353E-08. + The total correlation energy is -1.929840964068 a.u. + Convergence information after 39 iterations: + Largest element of residual vector : 0.14062628E-07. + Largest element of DIIS residual : 0.66815237E-08. + The total correlation energy is -1.929840962228 a.u. + Convergence information after 40 iterations: + Largest element of residual vector : 0.66824385E-08. + Largest element of DIIS residual : 0.28134736E-08. + Amplitude equations converged in 40iterations. + The total correlation energy is -1.929840962763 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.11789 [ 8 32 ] 0.10165 [ 8 29 ]-0.09208 +[ 24 247 ]-0.07627 [ 21 183 ] 0.05113 [ 9 29 ] 0.05090 +[ 22 247 ]-0.04863 [ 12 116 ]-0.04817 [ 9 28 ]-0.04316 +[ 8 25 ] 0.04290 [ 19 183 ]-0.04053 [ 18 182 ]-0.03970 +[ 7 28 ] 0.03908 [ 9 32 ]-0.03728 [ 23 248 ]-0.03519 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2887183938. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06393 [ 15 15 116 116]-0.04905 [ 9 9 28 28]-0.04164 +[ 24 15 247 116]-0.04066 [ 15 24 116 247]-0.04066 [ 21 21 183 183]-0.03871 +[ 24 21 247 183] 0.03301 [ 21 24 183 247] 0.03301 [ 21 9 183 28] 0.03141 +[ 9 21 28 183] 0.03141 [ 24 9 247 28]-0.03041 [ 9 24 28 247]-0.03041 +[ 9 9 28 25] 0.03001 [ 9 9 25 28] 0.03001 [ 24 8 247 32]-0.02961 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6885810659. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.119487463865 -1715.461865960915 DIIS + 1 -1.675772989343 -1715.018151486393 DIIS + 2 -2.075520733382 -1715.417899230432 DIIS + 3 -1.908287482877 -1715.250665979927 DIIS + 4 -1.905081611250 -1715.247460108299 DIIS + 5 -1.928236691910 -1715.270615188959 DIIS + 6 -1.929395191087 -1715.271773688136 DIIS + 7 -1.928793702261 -1715.271172199311 DIIS + 8 -1.929732978324 -1715.272111475374 DIIS + 9 -1.930016239410 -1715.272394736460 DIIS + 10 -1.929666695655 -1715.272045192705 DIIS + 11 -1.929813445306 -1715.272191942356 DIIS + 12 -1.929788303002 -1715.272166800052 DIIS + 13 -1.929728242844 -1715.272106739894 DIIS + 14 -1.929840299423 -1715.272218796473 DIIS + 15 -1.929849027511 -1715.272227524561 DIIS + 16 -1.929810689476 -1715.272189186526 DIIS + 17 -1.929856074431 -1715.272234571480 DIIS + 18 -1.929844633260 -1715.272223130309 DIIS + 19 -1.929840256067 -1715.272218753116 DIIS + 20 -1.929851426403 -1715.272229923452 DIIS + 21 -1.929846953668 -1715.272225450718 DIIS + 22 -1.929839212408 -1715.272217709458 DIIS + 23 -1.929844984505 -1715.272223481555 DIIS + 24 -1.929841511457 -1715.272220008507 DIIS + 25 -1.929840412813 -1715.272218909863 DIIS + 26 -1.929842147357 -1715.272220644407 DIIS + 27 -1.929840645861 -1715.272219142910 DIIS + 28 -1.929840793758 -1715.272219290808 DIIS + 29 -1.929841023470 -1715.272219520520 DIIS + 30 -1.929840918128 -1715.272219415177 DIIS + 31 -1.929840973795 -1715.272219470844 DIIS + 32 -1.929840986182 -1715.272219483231 DIIS + 33 -1.929840974619 -1715.272219471669 DIIS + 34 -1.929840977051 -1715.272219474101 DIIS + 35 -1.929840965480 -1715.272219462529 DIIS + 36 -1.929840965040 -1715.272219462090 DIIS + 37 -1.929840967227 -1715.272219464277 DIIS + 38 -1.929840962126 -1715.272219459176 DIIS + 39 -1.929840964068 -1715.272219461118 DIIS + 40 -1.929840962763 -1715.272219459813 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272219459813 + E(CCSD + T(CCSD)) = -1715.443080971410 + E(CCSD(T)) = -1715.407003982565 + @CHECKOUT-I, Total execution time (CPU/WALL): 154003.79/ 5079.03 seconds. +--executable xvcc finished with status 0 in 5079.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.10049802E+00. + Largest element of DIIS residual : 0.10049802E+00. + Convergence information after 2 iterations: + Largest element of residual vector : -0.10848679E+00. + Largest element of DIIS residual : -0.11812950E-01. + Convergence information after 3 iterations: + Largest element of residual vector : -0.15644234E-01. + Largest element of DIIS residual : -0.93616648E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.57917411E-02. + Largest element of DIIS residual : -0.34101611E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.63746626E-02. + Largest element of DIIS residual : -0.50709733E-02. + Convergence information after 6 iterations: + Largest element of residual vector : -0.36423477E-02. + Largest element of DIIS residual : -0.26322976E-02. + Convergence information after 7 iterations: + Largest element of residual vector : -0.35791952E-02. + Largest element of DIIS residual : -0.22988137E-02. + Convergence information after 8 iterations: + Largest element of residual vector : -0.21124720E-02. + Largest element of DIIS residual : -0.13986172E-02. + Convergence information after 9 iterations: + Largest element of residual vector : -0.15784539E-02. + Largest element of DIIS residual : -0.90615334E-03. + Convergence information after 10 iterations: + Largest element of residual vector : -0.90011960E-03. + Largest element of DIIS residual : 0.38241576E-03. + Convergence information after 11 iterations: + Largest element of residual vector : -0.49524559E-03. + Largest element of DIIS residual : 0.26659420E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.23793510E-03. + Largest element of DIIS residual : 0.17329588E-03. + Convergence information after 13 iterations: + Largest element of residual vector : 0.13466164E-03. + Largest element of DIIS residual : 0.11377710E-03. + Convergence information after 14 iterations: + Largest element of residual vector : 0.89695620E-04. + Largest element of DIIS residual : -0.74655328E-04. + Convergence information after 15 iterations: + Largest element of residual vector : 0.58571095E-04. + Largest element of DIIS residual : -0.53255468E-04. + Convergence information after 16 iterations: + Largest element of residual vector : -0.65157792E-04. + Largest element of DIIS residual : -0.63013914E-04. + Convergence information after 17 iterations: + Largest element of residual vector : -0.45294170E-04. + Largest element of DIIS residual : -0.33028185E-04. + Convergence information after 18 iterations: + Largest element of residual vector : -0.52162586E-04. + Largest element of DIIS residual : -0.32740438E-04. + Convergence information after 19 iterations: + Largest element of residual vector : -0.36157005E-04. + Largest element of DIIS residual : -0.20310376E-04. + Convergence information after 20 iterations: + Largest element of residual vector : -0.26774641E-04. + Largest element of DIIS residual : -0.82223392E-05. + Convergence information after 21 iterations: + Largest element of residual vector : -0.15375414E-04. + Largest element of DIIS residual : -0.60133525E-05. + Convergence information after 22 iterations: + Largest element of residual vector : -0.42687506E-05. + Largest element of DIIS residual : -0.25368928E-05. + Convergence information after 23 iterations: + Largest element of residual vector : -0.35833317E-05. + Largest element of DIIS residual : -0.19389642E-05. + Convergence information after 24 iterations: + Largest element of residual vector : -0.12880878E-05. + Largest element of DIIS residual : -0.13209684E-05. + Convergence information after 25 iterations: + Largest element of residual vector : -0.14798961E-05. + Largest element of DIIS residual : -0.93868395E-06. + Convergence information after 26 iterations: + Largest element of residual vector : -0.10332013E-05. + Largest element of DIIS residual : -0.95366402E-06. + Convergence information after 27 iterations: + Largest element of residual vector : -0.97016425E-06. + Largest element of DIIS residual : -0.67721793E-06. + Convergence information after 28 iterations: + Largest element of residual vector : -0.76770647E-06. + Largest element of DIIS residual : -0.46440223E-06. + Convergence information after 29 iterations: + Largest element of residual vector : -0.44422077E-06. + Largest element of DIIS residual : -0.26213286E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.22775786E-06. + Largest element of DIIS residual : 0.91829754E-07. + Convergence information after 31 iterations: + Largest element of residual vector : -0.11064376E-06. + Largest element of DIIS residual : -0.56670736E-07. + Convergence information after 32 iterations: + Largest element of residual vector : -0.48654034E-07. + Largest element of DIIS residual : 0.22549978E-07. + Convergence information after 33 iterations: + Largest element of residual vector : -0.24583979E-07. + Largest element of DIIS residual : -0.21187673E-07. + Convergence information after 34 iterations: + Largest element of residual vector : -0.24762113E-07. + Largest element of DIIS residual : -0.18672163E-07. + Convergence information after 35 iterations: + Largest element of residual vector : -0.14960138E-07. + Largest element of DIIS residual : -0.12074395E-07. + Convergence information after 36 iterations: + Largest element of residual vector : -0.17201035E-07. + Largest element of DIIS residual : -0.12474813E-07. + Convergence information after 37 iterations: + Largest element of residual vector : -0.85370953E-08. + Largest element of DIIS residual : 0.54997298E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9414.73/ 451.14 seconds. +--executable xlambda finished with status 0 in 451.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.12 seconds. +--executable xprepfc2f finished with status 0 in 0.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.032 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.342378497049822 0.0000000000D+00 + + + calling reload -8859633920061 -8859633920369 -8859633812283 -8859633717419 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000341 + E(SCF)= -1713.342378497049822 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3028626855 -7110.4123800528 A1 A1 (1) + 2 2 -31.8739513850 -867.3343116102 A1 A1 (1) + 3 109 -27.3650725872 -744.6414819392 B1 B1 (2) + 4 185 -27.3509093545 -744.2560807834 B2 B2 (3) + 5 3 -27.3432661396 -744.0480983329 A1 A1 (1) + 6 110 -20.6766795923 -562.6410558243 E B1 (2) + 7 4 -20.6766792945 -562.6410477211 E A1 (1) + 8 186 -20.6418984745 -561.6946134922 E B2 (3) + 9 5 -20.6418983896 -561.6946111834 E A1 (1) + 10 111 -11.3897043814 -309.9296127360 E B1 (2) + 11 6 -11.3897035207 -309.9295893134 E A1 (1) + 12 187 -11.3662605935 -309.2916748338 E B2 (3) + 13 7 -11.3662605176 -309.2916727686 E A1 (1) + 14 8 -4.0755524732 -110.9014209151 A1 A1 (1) + 15 112 -2.6690160260 -72.6276183832 B1 B1 (2) + 16 188 -2.6600367085 -72.3832787323 B2 B2 (3) + 17 9 -2.6465923865 -72.0174401336 A1 A1 (1) + 18 10 -1.5284364060 -41.5908690471 A1 A1 (1) + 19 113 -1.5283444319 -41.5883663027 B1 B1 (2) + 20 11 -1.4955576640 -40.6961929922 A1 A1 (1) + 21 189 -1.4954256455 -40.6926005857 B2 B2 (3) + 22 12 -0.8386609180 -22.8211237814 A1 A1 (1) + 23 114 -0.8202249222 -22.3194548335 B1 B1 (2) + 24 13 -0.7963669380 -21.6702460757 A1 A1 (1) + 25 190 -0.7929734333 -21.5779041199 B2 B2 (3) + 26 14 -0.7078331519 -19.2611192782 A1 A1 (1) + 27 261 -0.6671775071 -18.1548229429 A2 A2 (4) + 28 191 -0.6629281036 -18.0391907937 B2 B2 (3) + 29 115 -0.6591938759 -17.9375772929 B1 B1 (2) + 30 15 -0.6527652036 -17.7626442255 A1 A1 (1) + 31 116 -0.6489050851 -17.6576050607 B1 B1 (2) + 32 16 -0.6327872897 -17.2190175494 A1 A1 (1) + 33 192 -0.6301615657 -17.1475679693 B2 B2 (3) + 34 262 -0.6241200775 -16.9831707156 A2 A2 (4) + 35 193 -0.6122300046 -16.6596253850 B2 B2 (3) + 36 117 -0.6033106528 -16.4169174825 B1 B1 (2) + 37 17 -0.5958530691 -16.2139863139 A1 A1 (1) + 38 118 -0.4336215268 -11.7994416170 B1 B1 (2) + 39 263 -0.4246550072 -11.5554502132 A2 A2 (4) + 40 18 -0.3481339622 -9.4732067193 A1 A1 (1) + 41 194 -0.3180280801 -8.6539840197 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0149023669 0.4055140198 A1 A1 (1) + 43 20 0.0769864304 2.0949072749 A1 A1 (1) + 44 195 0.1033935523 2.8134815922 B2 B2 (3) + 45 119 0.1034335077 2.8145688339 B1 B1 (2) + 46 264 0.1195841975 3.2540514474 A2 A2 (4) + 47 21 0.1242422173 3.3808026084 A1 A1 (1) + 48 120 0.1300229375 3.5381040029 B1 B1 (2) + 49 196 0.1402947188 3.8176133812 B2 B2 (3) + 50 22 0.1637649882 4.4562718817 A1 A1 (1) + 51 197 0.1721976833 4.6857371799 B2 B2 (3) + 52 121 0.1798175849 4.8930852456 B1 B1 (2) + 53 265 0.2192975500 5.9673897104 A2 A2 (4) + 54 23 0.2626313314 7.1465618505 A1 A1 (1) + 55 24 0.2785385356 7.5794188835 A1 A1 (1) + 56 198 0.2820926676 7.6761317322 B2 B2 (3) + 57 25 0.3537523681 9.6260913157 A1 A1 (1) + 58 122 0.3868401149 10.5264546798 B1 B1 (2) + 59 26 0.3923488372 10.6763546355 A1 A1 (1) + 60 199 0.4184660294 11.3870395658 B2 B2 (3) + 61 266 0.4206500240 11.4464690807 A2 A2 (4) + 62 27 0.4326974628 11.7742965577 A1 A1 (1) + 63 123 0.4354879575 11.8502297781 B1 B1 (2) + 64 124 0.4547623091 12.3747115480 B1 B1 (2) + 65 28 0.4740335557 12.8991088273 A1 A1 (1) + 66 267 0.4786138567 13.0237451548 A2 A2 (4) + 67 200 0.4874881838 13.2652278720 B2 B2 (3) + 68 29 0.5154054389 14.0248950040 A1 A1 (1) + 69 201 0.5305603493 14.4372810820 B2 B2 (3) + 70 125 0.5616562357 15.2834431690 B1 B1 (2) + 71 30 0.5705581278 15.5256759686 A1 A1 (1) + 72 126 0.5779649996 15.7272271955 B1 B1 (2) + 73 31 0.5994012519 16.3105372758 A1 A1 (1) + 74 268 0.6167934461 16.7838029396 A2 A2 (4) + 75 32 0.6479159224 17.6306885754 A1 A1 (1) + 76 202 0.6610889423 17.9891446706 B2 B2 (3) + 77 203 0.6976248906 18.9833383665 B2 B2 (3) + 78 127 0.7153111689 19.4646064675 B1 B1 (2) + 79 33 0.7224515827 19.6589070038 A1 A1 (1) + 80 128 0.7504568633 20.4209694335 B1 B1 (2) + 81 34 0.7624069266 20.7461471863 A1 A1 (1) + 82 204 0.7625957599 20.7512856010 B2 B2 (3) + 83 35 0.7770810144 21.1454494150 A1 A1 (1) + 84 129 0.8216557924 22.3583907892 B1 B1 (2) + 85 205 0.8341403251 22.6981121965 B2 B2 (3) + 86 269 0.8459419558 23.0192508944 A2 A2 (4) + 87 36 0.8530834202 23.2135800188 A1 A1 (1) + 88 270 0.8690780377 23.6488156890 A2 A2 (4) + 89 271 0.8820075086 24.0006444794 A2 A2 (4) + 90 130 0.8825898104 24.0164897145 B1 B1 (2) + 91 206 0.8939912477 24.3267385980 B2 B2 (3) + 92 37 0.8980023355 24.4358858461 A1 A1 (1) + 93 38 0.9049863723 24.6259311475 A1 A1 (1) + 94 207 0.9115230909 24.8038043048 B2 B2 (3) + 95 131 0.9366074418 25.4863841929 B1 B1 (2) + 96 208 0.9456900750 25.7335352075 B2 B2 (3) + 97 39 0.9776012153 26.6018814815 A1 A1 (1) + 98 132 0.9795707228 26.6554745053 B1 B1 (2) + 99 272 0.9925319522 27.0081674872 A2 A2 (4) + 100 133 1.0743080745 29.2334089050 B1 B1 (2) + 101 209 1.0817404224 29.4356533731 B2 B2 (3) + 102 40 1.1132620118 30.2933994275 A1 A1 (1) + 103 41 1.1196314477 30.4667205897 A1 A1 (1) + 104 273 1.1463895134 31.1948445740 A2 A2 (4) + 105 42 1.1828724589 32.1875959923 A1 A1 (1) + 106 210 1.1998162253 32.6486593175 B2 B2 (3) + 107 134 1.2156481824 33.0794687719 B1 B1 (2) + 108 211 1.2461186718 33.9086129402 B2 B2 (3) + 109 135 1.2811022483 34.8605644533 B1 B1 (2) + 110 43 1.2891752325 35.0802415215 A1 A1 (1) + 111 44 1.3552015763 36.8769096763 A1 A1 (1) + 112 212 1.4263905452 38.8140600039 B2 B2 (3) + 113 45 1.4370970366 39.1053984454 A1 A1 (1) + 114 274 1.4415099134 39.2254789275 A2 A2 (4) + 115 46 1.4789155379 40.2433377186 A1 A1 (1) + 116 136 1.4830754103 40.3565336011 B1 B1 (2) + 117 213 1.5042241948 40.9320212850 B2 B2 (3) + 118 137 1.5254006765 41.5082626456 B1 B1 (2) + 119 47 1.6926907647 46.0604573756 A1 A1 (1) + 120 138 1.6951497218 46.1273690013 B1 B1 (2) + 121 214 1.7596020988 47.8812073406 B2 B2 (3) + 122 275 1.7653813767 48.0384694887 A2 A2 (4) + 123 48 1.7797052597 48.4282421619 A1 A1 (1) + 124 276 1.8065564519 49.1589002452 A2 A2 (4) + 125 139 1.8089159559 49.2231056133 B1 B1 (2) + 126 49 1.8329087694 49.8759832623 A1 A1 (1) + 127 140 1.8585674636 50.5741918280 B1 B1 (2) + 128 277 1.8683292839 50.8398244610 A2 A2 (4) + 129 215 1.8728453144 50.9627118980 B2 B2 (3) + 130 50 1.8834649333 51.2516864207 A1 A1 (1) + 131 216 1.8863793836 51.3309926454 B2 B2 (3) + 132 51 2.0073482682 54.6227233425 A1 A1 (1) + 133 141 2.1815076864 59.3618420459 B1 B1 (2) + 134 217 2.1930285980 59.6753419874 B2 B2 (3) + 135 52 2.2007364381 59.8850829796 A1 A1 (1) + 136 218 2.2294335773 60.6659718378 B2 B2 (3) + 137 278 2.2655973466 61.6500380284 A2 A2 (4) + 138 53 2.2695036473 61.7563338754 A1 A1 (1) + 139 142 2.2913885911 62.3518534698 B1 B1 (2) + 140 279 2.3050047273 62.7223673726 A2 A2 (4) + 141 143 2.3259163118 63.2914005155 B1 B1 (2) + 142 54 2.3301676979 63.4070866138 A1 A1 (1) + 143 219 2.3356781594 63.5570338938 B2 B2 (3) + 144 144 2.3799794774 64.7625340440 B1 B1 (2) + 145 55 2.3925755947 65.1052918213 A1 A1 (1) + 146 280 2.4024506435 65.3740055593 A2 A2 (4) + 147 220 2.4105811249 65.5952472055 B2 B2 (3) + 148 56 2.4296538557 66.1142425972 A1 A1 (1) + 149 221 2.4756188268 67.3650130486 B2 B2 (3) + 150 281 2.4811928432 67.5166897458 A2 A2 (4) + 151 145 2.4899656369 67.7554095998 B1 B1 (2) + 152 146 2.5064547979 68.2041024812 B1 B1 (2) + 153 57 2.5082600395 68.2532256026 A1 A1 (1) + 154 58 2.5351832959 68.9858446539 A1 A1 (1) + 155 222 2.5409854860 69.1437302741 B2 B2 (3) + 156 147 2.6452233480 71.9801867007 B1 B1 (2) + 157 59 2.6815603239 72.9689660834 A1 A1 (1) + 158 60 2.7525544642 74.9008148539 A1 A1 (1) + 159 282 2.7692846852 75.3560673124 A2 A2 (4) + 160 148 2.7953247842 76.0646544294 B1 B1 (2) + 161 223 2.7969957122 76.1101226939 B2 B2 (3) + 162 224 2.8083258690 76.4184319346 B2 B2 (3) + 163 61 2.8278998515 76.9510670772 A1 A1 (1) + 164 283 2.8779164540 78.3120880230 A2 A2 (4) + 165 225 2.8879723154 78.5857219218 B2 B2 (3) + 166 62 2.9027116817 78.9868004700 A1 A1 (1) + 167 63 2.9093720237 79.1680375895 A1 A1 (1) + 168 149 2.9111802723 79.2172425351 B1 B1 (2) + 169 150 2.9309201479 79.7543918587 B1 B1 (2) + 170 284 2.9340720583 79.8401597013 A2 A2 (4) + 171 226 2.9348708937 79.8618971167 B2 B2 (3) + 172 227 3.0033271367 81.7246861933 B2 B2 (3) + 173 228 3.0860633246 83.9760523218 B2 B2 (3) + 174 64 3.1116724796 84.6729128572 A1 A1 (1) + 175 285 3.1226219136 84.9708621038 A2 A2 (4) + 176 151 3.1266345128 85.0800504807 B1 B1 (2) + 177 286 3.1575483654 85.9212591757 A2 A2 (4) + 178 152 3.1576991440 85.9253620687 B1 B1 (2) + 179 229 3.1620498617 86.0437511166 B2 B2 (3) + 180 65 3.1727755026 86.3356106421 A1 A1 (1) + 181 66 3.1971897504 86.9999561004 A1 A1 (1) + 182 153 3.2090623635 87.3230263267 B1 B1 (2) + 183 230 3.2552116150 88.5788113049 B2 B2 (3) + 184 154 3.2665036229 88.8860824592 B1 B1 (2) + 185 287 3.2833864688 89.3454880522 A2 A2 (4) + 186 67 3.2873722987 89.4539479994 A1 A1 (1) + 187 288 3.3012241911 89.8308771535 A2 A2 (4) + 188 68 3.3271546284 90.5364802232 A1 A1 (1) + 189 155 3.3431438009 90.9715677268 B1 B1 (2) + 190 69 3.3569641007 91.3476372028 A1 A1 (1) + 191 156 3.3589416824 91.4014499387 B1 B1 (2) + 192 231 3.3601174938 91.4334453931 B2 B2 (3) + 193 289 3.3739474974 91.8097789219 A2 A2 (4) + 194 70 3.4424262690 93.6731810310 A1 A1 (1) + 195 232 3.4508935157 93.9035865280 B2 B2 (3) + 196 290 3.5169942043 95.7022777096 A2 A2 (4) + 197 71 3.5215273769 95.8256316062 A1 A1 (1) + 198 157 3.5237331459 95.8856536323 B1 B1 (2) + 199 233 3.5665796072 97.0515651190 B2 B2 (3) + 200 72 3.6222434078 98.5662541378 A1 A1 (1) + 201 158 3.7343075020 101.6156731713 B1 B1 (2) + 202 73 3.7845876719 102.9838661508 A1 A1 (1) + 203 234 3.7878114645 103.0715900086 B2 B2 (3) + 204 74 3.8514836926 104.8041994173 A1 A1 (1) + 205 159 3.8527488771 104.8386268381 B1 B1 (2) + 206 291 3.8627658571 105.1112027220 A2 A2 (4) + 207 235 3.8791600921 105.5573125372 B2 B2 (3) + 208 75 3.9203050813 106.6769246131 A1 A1 (1) + 209 160 3.9547568262 107.6144042504 B1 B1 (2) + 210 236 4.0390504172 109.9081494733 B2 B2 (3) + 211 76 4.0517167546 110.2528180364 A1 A1 (1) + 212 237 4.0550929947 110.3446902008 B2 B2 (3) + 213 292 4.0926367288 111.3663071453 A2 A2 (4) + 214 161 4.0934595012 111.3886959197 B1 B1 (2) + 215 77 4.1202654144 112.1181219019 A1 A1 (1) + 216 162 4.5834193243 124.7211805175 B1 B1 (2) + 217 78 4.6065024598 125.3493045676 A1 A1 (1) + 218 79 4.6441557425 126.3739024781 A1 A1 (1) + 219 293 4.6515341107 126.5746780836 A2 A2 (4) + 220 238 4.6554546501 126.6813613861 B2 B2 (3) + 221 239 4.6713756684 127.1145943175 B2 B2 (3) + 222 163 4.6753789722 127.2235297538 B1 B1 (2) + 223 294 4.6925793147 127.6915748678 A2 A2 (4) + 224 80 4.7932483172 130.4309176919 A1 A1 (1) + 225 164 4.8484428448 131.9328371439 B1 B1 (2) + 226 81 4.8954497297 133.2119595105 A1 A1 (1) + 227 240 4.9604489135 134.9806772211 B2 B2 (3) + 228 241 5.0442604453 137.2613049458 B2 B2 (3) + 229 82 5.0518476935 137.4677644670 A1 A1 (1) + 230 83 5.1647544491 140.5401134823 A1 A1 (1) + 231 165 5.2736212911 143.5025308578 B1 B1 (2) + 232 166 5.5077212461 149.8727144869 B1 B1 (2) + 233 295 5.5089709104 149.9067195812 A2 A2 (4) + 234 242 5.5091582238 149.9118166379 B2 B2 (3) + 235 84 5.5098970814 149.9319219757 A1 A1 (1) + 236 167 5.5250283060 150.3436635299 B1 B1 (2) + 237 243 5.5385649577 150.7120145504 B2 B2 (3) + 238 85 5.5388153392 150.7188277757 A1 A1 (1) + 239 296 5.5390397470 150.7249342224 A2 A2 (4) + 240 168 5.5451766858 150.8919288190 B1 B1 (2) + 241 86 5.6401880081 153.4773183365 A1 A1 (1) + 242 297 5.7656199099 156.8904939063 A2 A2 (4) + 243 244 5.8631945104 159.5456337712 B2 B2 (3) + 244 169 5.9126139194 160.8904042573 B1 B1 (2) + 245 298 5.9137204567 160.9205146681 A2 A2 (4) + 246 87 5.9276548934 161.2996899678 A1 A1 (1) + 247 245 5.9396721264 161.6266955016 B2 B2 (3) + 248 88 5.9464300882 161.8105889923 A1 A1 (1) + 249 299 5.9465688747 161.8143655651 A2 A2 (4) + 250 170 5.9603788446 162.1901539494 B1 B1 (2) + 251 246 6.0380392216 164.3034002427 B2 B2 (3) + 252 89 6.3623678112 173.1288298420 A1 A1 (1) + 253 171 6.7416720206 183.4502221104 B1 B1 (2) + 254 90 6.7426962649 183.4780932128 A1 A1 (1) + 255 247 6.7440743020 183.5155915095 B2 B2 (3) + 256 300 6.7459771833 183.5673715419 A2 A2 (4) + 257 301 6.7568799854 183.8640518693 A2 A2 (4) + 258 302 6.7701415362 184.2249170141 A2 A2 (4) + 259 172 6.7729970375 184.3026191550 B1 B1 (2) + 260 173 6.7791199900 184.4692331629 B1 B1 (2) + 261 248 6.7793059418 184.4742931674 B2 B2 (3) + 262 91 6.7852812106 184.6368884986 A1 A1 (1) + 263 92 6.8259695089 185.7440733831 A1 A1 (1) + 264 93 6.8344599463 185.9751099312 A1 A1 (1) + 265 249 6.8530456049 186.4808514124 B2 B2 (3) + 266 174 6.8778725912 187.1564280553 B1 B1 (2) + 267 250 6.8838023792 187.3177857891 B2 B2 (3) + 268 94 6.9867427518 190.1189357361 A1 A1 (1) + 269 175 6.9903239680 190.2163855847 B1 B1 (2) + 270 251 7.0315925367 191.3393604292 B2 B2 (3) + 271 303 7.0337715892 191.3986554610 A2 A2 (4) + 272 95 7.0881927995 192.8795318797 A1 A1 (1) + 273 96 7.2583134197 197.5087493013 A1 A1 (1) + 274 176 7.2633192933 197.6449660469 B1 B1 (2) + 275 304 7.2651732250 197.6954140921 A2 A2 (4) + 276 252 7.2675471678 197.7600123611 B2 B2 (3) + 277 177 7.2958269452 198.5295442245 B1 B1 (2) + 278 97 7.2984253332 198.6002499568 A1 A1 (1) + 279 253 7.3003377158 198.6522885354 B2 B2 (3) + 280 305 7.3017033638 198.6894497044 A2 A2 (4) + 281 98 7.4620195682 203.0518754094 A1 A1 (1) + 282 178 7.4863381471 203.7136175816 B1 B1 (2) + 283 254 7.5150645860 204.4953037253 B2 B2 (3) + 284 99 7.5360189855 205.0655019250 A1 A1 (1) + 285 100 7.9542316199 216.4456462627 A1 A1 (1) + 286 101 8.0188213673 218.2032226406 A1 A1 (1) + 287 255 8.0319826948 218.5613605702 B2 B2 (3) + 288 179 8.2066740035 223.3149527481 B1 B1 (2) + 289 306 9.0145514354 245.2984152866 A2 A2 (4) + 290 102 9.0241989939 245.5609387012 A1 A1 (1) + 291 256 9.0248753284 245.5793426987 B2 B2 (3) + 292 180 9.0733322993 246.8979239110 B1 B1 (2) + 293 307 9.1387247672 248.6773434273 A2 A2 (4) + 294 181 9.1576374326 249.1919832157 B1 B1 (2) + 295 103 9.1837001474 249.9011857409 A1 A1 (1) + 296 257 9.2711570620 252.2810093744 B2 B2 (3) + 297 104 9.3774421445 255.1731735063 A1 A1 (1) + 298 182 9.5792408401 260.6643951814 B1 B1 (2) + 299 308 9.6680206766 263.0802173513 A2 A2 (4) + 300 105 9.7809431892 266.1529951359 A1 A1 (1) + 301 258 9.8120982781 267.0007682030 B2 B2 (3) + 302 259 10.0130150037 272.4679902559 B2 B2 (3) + 303 106 10.1538342673 276.2998772282 A1 A1 (1) + 304 183 10.2360919879 278.5382236009 B1 B1 (2) + 305 107 14.7396099209 401.0851767236 A1 A1 (1) + 306 260 14.9208626342 406.0173137969 B2 B2 (3) + 307 108 14.9353025837 406.4102447998 A1 A1 (1) + 308 184 15.1109622234 411.1901866039 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 23.88/ 3.41 seconds. +--executable xvscf finished with status 0 in 3.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24812636 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52694085 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101846524 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82045785 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3028627 1 155 2.2913886 2 + 2 -31.8739514 1 156 2.3259163 2 + 3 -27.3432661 1 157 2.3799795 2 + 4 -20.6766793 1 158 2.4899656 2 + 5 -20.6418984 1 159 2.5064548 2 + 6 -11.3897035 1 160 2.6452233 2 + 7 -11.3662605 1 161 2.7953248 2 + 8 -4.0755525 1 162 2.9111803 2 + 9 -2.6465924 1 163 2.9309201 2 + 10 -1.5284364 1 164 3.1266345 2 + 11 -1.4955577 1 165 3.1576991 2 + 12 -0.8386609 1 166 3.2090624 2 + 13 -0.7963669 1 167 3.2665036 2 + 14 -0.7078332 1 168 3.3431438 2 + 15 -0.6527652 1 169 3.3589417 2 + 16 -0.6327873 1 170 3.5237331 2 + 17 -0.5958531 1 171 3.7343075 2 + 18 -0.3481340 1 172 3.8527489 2 + 19 -27.3650726 2 173 3.9547568 2 + 20 -20.6766796 2 174 4.0934595 2 + 21 -11.3897044 2 175 4.5834193 2 + 22 -2.6690160 2 176 4.6753790 2 + 23 -1.5283444 2 177 4.8484428 2 + 24 -0.8202249 2 178 5.2736213 2 + 25 -0.6591939 2 179 5.5077212 2 + 26 -0.6489051 2 180 5.5250283 2 + 27 -0.6033107 2 181 5.5451767 2 + 28 -0.4336215 2 182 5.9126139 2 + 29 -27.3509094 3 183 5.9603788 2 + 30 -20.6418985 3 184 6.7416720 2 + 31 -11.3662606 3 185 6.7729970 2 + 32 -2.6600367 3 186 6.7791200 2 + 33 -1.4954256 3 187 6.8778726 2 + 34 -0.7929734 3 188 6.9903240 2 + 35 -0.6629281 3 189 7.2633193 2 + 36 -0.6301616 3 190 7.2958269 2 + 37 -0.6122300 3 191 7.4863381 2 + 38 -0.3180281 3 192 8.2066740 2 + 39 -0.6671775 4 193 9.0733323 2 + 40 -0.6241201 4 194 9.1576374 2 + 41 -0.4246550 4 195 9.5792408 2 + 42 0.0149024 1 196 10.2360920 2 + 43 0.0769864 1 197 15.1109622 2 + 44 0.1242422 1 198 0.1033936 3 + 45 0.1637650 1 199 0.1402947 3 + 46 0.2626313 1 200 0.1721977 3 + 47 0.2785385 1 201 0.2820927 3 + 48 0.3537524 1 202 0.4184660 3 + 49 0.3923488 1 203 0.4874882 3 + 50 0.4326975 1 204 0.5305603 3 + 51 0.4740336 1 205 0.6610889 3 + 52 0.5154054 1 206 0.6976249 3 + 53 0.5705581 1 207 0.7625958 3 + 54 0.5994013 1 208 0.8341403 3 + 55 0.6479159 1 209 0.8939912 3 + 56 0.7224516 1 210 0.9115231 3 + 57 0.7624069 1 211 0.9456901 3 + 58 0.7770810 1 212 1.0817404 3 + 59 0.8530834 1 213 1.1998162 3 + 60 0.8980023 1 214 1.2461187 3 + 61 0.9049864 1 215 1.4263905 3 + 62 0.9776012 1 216 1.5042242 3 + 63 1.1132620 1 217 1.7596021 3 + 64 1.1196314 1 218 1.8728453 3 + 65 1.1828725 1 219 1.8863794 3 + 66 1.2891752 1 220 2.1930286 3 + 67 1.3552016 1 221 2.2294336 3 + 68 1.4370970 1 222 2.3356782 3 + 69 1.4789155 1 223 2.4105811 3 + 70 1.6926908 1 224 2.4756188 3 + 71 1.7797053 1 225 2.5409855 3 + 72 1.8329088 1 226 2.7969957 3 + 73 1.8834649 1 227 2.8083259 3 + 74 2.0073483 1 228 2.8879723 3 + 75 2.2007364 1 229 2.9348709 3 + 76 2.2695036 1 230 3.0033271 3 + 77 2.3301677 1 231 3.0860633 3 + 78 2.3925756 1 232 3.1620499 3 + 79 2.4296539 1 233 3.2552116 3 + 80 2.5082600 1 234 3.3601175 3 + 81 2.5351833 1 235 3.4508935 3 + 82 2.6815603 1 236 3.5665796 3 + 83 2.7525545 1 237 3.7878115 3 + 84 2.8278999 1 238 3.8791601 3 + 85 2.9027117 1 239 4.0390504 3 + 86 2.9093720 1 240 4.0550930 3 + 87 3.1116725 1 241 4.6554547 3 + 88 3.1727755 1 242 4.6713757 3 + 89 3.1971898 1 243 4.9604489 3 + 90 3.2873723 1 244 5.0442604 3 + 91 3.3271546 1 245 5.5091582 3 + 92 3.3569641 1 246 5.5385650 3 + 93 3.4424263 1 247 5.8631945 3 + 94 3.5215274 1 248 5.9396721 3 + 95 3.6222434 1 249 6.0380392 3 + 96 3.7845877 1 250 6.7440743 3 + 97 3.8514837 1 251 6.7793059 3 + 98 3.9203051 1 252 6.8530456 3 + 99 4.0517168 1 253 6.8838024 3 + 100 4.1202654 1 254 7.0315925 3 + 101 4.6065025 1 255 7.2675472 3 + 102 4.6441557 1 256 7.3003377 3 + 103 4.7932483 1 257 7.5150646 3 + 104 4.8954497 1 258 8.0319827 3 + 105 5.0518477 1 259 9.0248753 3 + 106 5.1647544 1 260 9.2711571 3 + 107 5.5098971 1 261 9.8120983 3 + 108 5.5388153 1 262 10.0130150 3 + 109 5.6401880 1 263 14.9208626 3 + 110 5.9276549 1 264 0.1195842 4 + 111 5.9464301 1 265 0.2192975 4 + 112 6.3623678 1 266 0.4206500 4 + 113 6.7426963 1 267 0.4786139 4 + 114 6.7852812 1 268 0.6167934 4 + 115 6.8259695 1 269 0.8459420 4 + 116 6.8344599 1 270 0.8690780 4 + 117 6.9867428 1 271 0.8820075 4 + 118 7.0881928 1 272 0.9925320 4 + 119 7.2583134 1 273 1.1463895 4 + 120 7.2984253 1 274 1.4415099 4 + 121 7.4620196 1 275 1.7653814 4 + 122 7.5360190 1 276 1.8065565 4 + 123 7.9542316 1 277 1.8683293 4 + 124 8.0188214 1 278 2.2655973 4 + 125 9.0241990 1 279 2.3050047 4 + 126 9.1837001 1 280 2.4024506 4 + 127 9.3774421 1 281 2.4811928 4 + 128 9.7809432 1 282 2.7692847 4 + 129 10.1538343 1 283 2.8779165 4 + 130 14.7396099 1 284 2.9340721 4 + 131 14.9353026 1 285 3.1226219 4 + 132 0.1034335 2 286 3.1575484 4 + 133 0.1300229 2 287 3.2833865 4 + 134 0.1798176 2 288 3.3012242 4 + 135 0.3868401 2 289 3.3739475 4 + 136 0.4354880 2 290 3.5169942 4 + 137 0.4547623 2 291 3.8627659 4 + 138 0.5616562 2 292 4.0926367 4 + 139 0.5779650 2 293 4.6515341 4 + 140 0.7153112 2 294 4.6925793 4 + 141 0.7504569 2 295 5.5089709 4 + 142 0.8216558 2 296 5.5390397 4 + 143 0.8825898 2 297 5.7656199 4 + 144 0.9366074 2 298 5.9137205 4 + 145 0.9795707 2 299 5.9465689 4 + 146 1.0743081 2 300 6.7459772 4 + 147 1.2156482 2 301 6.7568800 4 + 148 1.2811022 2 302 6.7701415 4 + 149 1.4830754 2 303 7.0337716 4 + 150 1.5254007 2 304 7.2651732 4 + 151 1.6951497 2 305 7.3017034 4 + 152 1.8089160 2 306 9.0145514 4 + 153 1.8585675 2 307 9.1387248 4 + 154 2.1815077 2 308 9.6680207 4 +------------------------------------------------------------------------ + -261.30286268550549 -31.873951384998851 -27.343266139599706 -20.676679294486931 -20.641898389607022 -11.389703520674692 -11.366260517598167 -4.0755524732010215 -2.6465923865379715 -1.5284364060331785 -1.4955576640097814 -0.83866091796853603 -0.79636693795342983 -0.70783315185070983 -0.65276520360632351 -0.63278728965319442 -0.59585306911852143 -0.34813396217625187 -27.365072587203620 -20.676679592271650 -11.389704381438357 -2.6690160259637148 -1.5283444318629231 -0.82022492224790822 -0.65919387593117273 -0.64890508509339206 -0.60331065279404394 -0.43362152682755178 -27.350909354480351 -20.641898474453772 -11.366260593490654 -2.6600367084710843 -1.4954256454910773 -0.79297343331276282 -0.66292810359928211 -0.63016156574092963 -0.61223000463068955 -0.31802808010360045 -0.66717750714962876 -0.62412007746805875 -0.42465500718210597 1.4902366920533688E-002 7.6986430425405941E-002 0.12424221726102044 0.16376498821250565 0.26263133136177730 0.27853853558402103 0.35375236805144483 0.39234883719591873 0.43269746284639932 0.47403355565269933 0.51540543888568746 0.57055812783842497 0.59940125189646321 0.64791592239874063 0.72245158266395670 0.76240692659092846 0.77708101437257204 0.85308342018512973 0.89800233552793318 0.90498637226464407 0.97760121528852895 1.1132620117900363 1.1196314476882234 1.1828724588953128 1.2891752325061652 1.3552015762736447 1.4370970365807556 1.4789155379212757 1.6926907646887597 1.7797052597453129 1.8329087694336710 1.8834649333083431 2.0073482681705994 2.2007364381026169 2.2695036473358958 2.3301676978985841 2.3925755947165501 2.4296538557186143 2.5082600395306032 2.5351832958964584 2.6815603238820001 2.7525544641710367 2.8278998515460128 2.9027116816859890 2.9093720236779430 3.1116724795833877 3.1727755025522701 3.1971897503900384 3.2873722987354674 3.3271546283523352 3.3569641006506030 3.4424262689639789 3.5215273768920570 3.6222434078004961 3.7845876718933900 3.8514836925691234 3.9203050813316285 4.0517167545553026 4.1202654144348632 4.6065024598348829 4.6441557424861761 4.7932483172422362 4.8954497297077610 5.0518476935277254 5.1647544491372193 5.5098970813714958 5.5388153391600596 5.6401880081008304 5.9276548934227877 5.9464300882373928 6.3623678111872577 6.7426962648588411 6.7852812106054134 6.8259695088895214 6.8344599463191678 6.9867427517889480 7.0881927994759222 7.2583134197188217 7.2984253331575299 7.4620195682285573 7.5360189855327233 7.9542316199441201 8.0188213672608768 9.0241989939108151 9.1837001473770563 9.3774421445352019 9.7809431892360532 10.153834267324113 14.739609920882398 14.935302583690294 0.10343350768071288 0.13002293749097310 0.17981758493085895 0.38684011485300535 0.43548795751905239 0.45476230907269538 0.56165623571223966 0.57796499958364989 0.71531116891013669 0.75045686333811612 0.82165579237564690 0.88258981035387929 0.93660744175577870 0.97957072279216939 1.0743080745017235 1.2156481824417495 1.2811022483080114 1.4830754103131860 1.5254006764519019 1.6951497218371410 1.8089159558613246 1.8585674636448499 2.1815076864444665 2.2913885910640412 2.3259163117541366 2.3799794774126006 2.4899656369456862 2.5064547979282841 2.6452233479882366 2.7953247841626103 2.9111802722635014 2.9309201478789166 3.1266345128439244 3.1576991439794240 3.2090623634623960 3.2665036228638740 3.3431438008698557 3.3589416824265137 3.5237331458977970 3.7343075020338703 3.8527488770780085 3.9547568261615309 4.0934595012077812 4.5834193243377497 4.6753789722344568 4.8484428448372743 5.2736212910719411 5.5077212460622276 5.5250283059822571 5.5451766858349192 5.9126139194111724 5.9603788445907622 6.7416720206296903 6.7729970375178912 6.7791199900145482 6.8778725911916396 6.9903239680455656 7.2633192933106994 7.2958269451503650 7.4863381470558794 8.2066740035009644 9.0733322992681433 9.1576374325649610 9.5792408401194820 10.236091987919439 15.110962223403259 0.10339355228221912 0.14029471876164096 0.17219768326532475 0.28209266759237511 0.41846602939757266 0.48748818378570480 0.53056034931301732 0.66108894230677040 0.69762489056345356 0.76259575986847672 0.83414032512879788 0.89399124772128014 0.91152309091254347 0.94569007496623725 1.0817404223970282 1.1998162253487528 1.2461186717993731 1.4263905452136463 1.5042241948254704 1.7596020987524326 1.8728453143609660 1.8863793836166882 2.1930285980012374 2.2294335773373759 2.3356781593749809 2.4105811248630968 2.4756188268099595 2.5409854860269436 2.7969957122403737 2.8083258690392263 2.8879723153595549 2.9348708936541694 3.0033271367327443 3.0860633245800617 3.1620498616999675 3.2552116150383785 3.3601174938087817 3.4508935156906486 3.5665796072311915 3.7878114645438221 3.8791600921406633 4.0390504171619845 4.0550929946776497 4.6554546501343355 4.6713756683712049 4.9604489134889951 5.0442604452750208 5.5091582237549437 5.5385649577210643 5.8631945103983476 5.9396721263936483 6.0380392215809922 6.7440743019902181 6.7793059417697483 6.8530456048905162 6.8838023791582579 7.0315925367169845 7.2675471678200756 7.3003377158456928 7.5150645859969467 8.0319826947928643 9.0248753284149590 9.2711570619509125 9.8120982780676087 10.013015003709269 14.920862634162852 0.11958419752402441 0.21929754995182554 0.42065002401664969 0.47861385668571166 0.61679344607025188 0.84594195583659748 0.86907803772144820 0.88200750864414723 0.99253195216877210 1.1463895133679141 1.4415099133662821 1.7653813767039230 1.8065564518558717 1.8683292838778693 2.2655973466026040 2.3050047272699548 2.4024506434789248 2.4811928432042114 2.7692846851873942 2.8779164540018902 2.9340720582873057 3.1226219135845663 3.1575483654260430 3.2833864687754839 3.3012241911029112 3.3739474973507377 3.5169942043305622 3.8627658571018921 4.0926367288369319 4.6515341106680950 4.6925793147234058 5.5089709103570605 5.5390397469594328 5.7656199098760750 5.9137204567157031 5.9465688747414580 6.7459771832809441 6.7568799853555150 6.7701415362116446 7.0337715891733383 7.2651732249707193 7.3017033637629565 9.0145514353590475 9.1387247671968108 9.6680206766437617 + @CHECKOUT-I, Total execution time (CPU/WALL): 661.72/ 135.40 seconds. +--executable xvtran finished with status 0 in 135.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.46/ 33.87 seconds. +--executable xintprc finished with status 0 in 34.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.55/ 6.63 seconds. +--executable xfillfc finished with status 0 in 6.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00140 2.00135 2.00056 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98060 1.98044 1.98041 1.98034 1.96166 1.96164 1.96125 + 1.96095 1.95053 1.93861 1.93857 1.93854 1.93847 1.93701 1.93467 + 1.93284 1.93260 1.93118 1.92953 1.91593 1.90006 1.89011 1.88345 + 1.87378 0.12628 0.11439 0.11424 0.09978 0.07894 0.07533 0.07248 + 0.06869 0.06382 0.02674 0.02583 0.02524 0.02509 0.02413 0.02294 + 0.01858 0.01765 0.01734 0.01435 0.01292 0.01263 0.01226 0.01214 + 0.01157 0.01147 0.00977 0.00941 0.00910 0.00904 0.00893 0.00886 + 0.00879 0.00852 0.00835 0.00829 0.00813 0.00804 0.00799 0.00797 + 0.00784 0.00756 0.00722 0.00703 0.00702 0.00693 0.00680 0.00677 + 0.00627 0.00607 0.00588 0.00581 0.00560 0.00501 0.00500 0.00450 + 0.00440 0.00430 0.00413 0.00404 0.00350 0.00319 0.00316 0.00306 + 0.00292 0.00290 0.00285 0.00277 0.00261 0.00257 0.00255 0.00248 + 0.00239 0.00237 0.00236 0.00229 0.00217 0.00202 0.00172 0.00171 + 0.00167 0.00164 0.00150 0.00143 0.00143 0.00142 0.00142 0.00141 + 0.00136 0.00134 0.00119 0.00111 0.00110 0.00108 0.00106 0.00094 + 0.00092 0.00091 0.00091 0.00089 0.00086 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00063 + 0.00059 0.00058 0.00058 0.00057 0.00057 0.00055 0.00054 0.00053 + 0.00052 0.00051 0.00051 0.00051 0.00050 0.00049 0.00049 0.00049 + 0.00049 0.00048 0.00047 0.00046 0.00046 0.00044 0.00042 0.00041 + 0.00041 0.00040 0.00039 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00032 0.00032 0.00032 0.00032 0.00031 0.00030 0.00029 + 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00024 0.00023 + 0.00023 0.00022 0.00022 0.00022 0.00022 0.00021 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00014 0.00012 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 -.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1105.54/ 169.24 seconds. +--executable xdens finished with status 0 in 169.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 74.99/ 57.46 seconds. +--executable xanti finished with status 0 in 57.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 909.09/ 29.80 seconds. +--executable xbcktrn finished with status 0 in 29.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2621261287 + C #2 y -2.2574652386 + C #2 z 1.3119675367 + C #3 x 2.7753473630 + C #3 z -0.2811439682 + O #4 y 2.8147142509 + O #4 z -1.6118546481 + O #5 x -3.3592173371 + O #5 z 0.3189049509 + + + FE#1 0.0000000000 0.0000000000 0.2621261287 + C #2 1 0.0000000000 -1.1287326193 0.6559837683 + C #2 2 0.0000000000 1.1287326193 0.6559837683 + C #3 1 1.3876736815 0.0000000000 -0.1405719841 + C #3 2 -1.3876736815 0.0000000000 -0.1405719841 + O #4 1 0.0000000000 1.4073571255 -0.8059273240 + O #4 2 0.0000000000 -1.4073571255 -0.8059273240 + O #5 1 -1.6796086685 0.0000000000 0.1594524755 + O #5 2 1.6796086685 0.0000000000 0.1594524755 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -35.8433032798 + C #2 y -17.2279850648 + C #2 z 3.6360313750 + C #3 x 10.2099718045 + C #3 z -5.4976034056 + O #4 y -95.4334480482 + O #4 z 51.7444211277 + O #5 x 108.3340839705 + O #5 z -14.0395458173 + + + FE#1 0.0000000000 0.0000000000 -35.8433032798 + C #2 1 0.0000000000 -8.6139925324 1.8180156875 + C #2 2 0.0000000000 8.6139925324 1.8180156875 + C #3 1 5.1049859022 0.0000000000 -2.7488017028 + C #3 2 -5.1049859022 0.0000000000 -2.7488017028 + O #4 1 0.0000000000 -47.7167240241 25.8722105639 + O #4 2 0.0000000000 47.7167240241 25.8722105639 + O #5 1 54.1670419852 0.0000000000 -7.0197729086 + O #5 2 -54.1670419852 0.0000000000 -7.0197729086 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.1958345335 + C #2 y -0.8013292069 + C #2 z 0.4701133405 + C #3 x 1.0040548341 + C #3 z -0.1134868277 + O #4 y 1.2031938097 + O #4 z -0.6912902620 + O #5 x -1.4786482684 + O #5 z 0.1388292156 + + + FE#1 0.0000000000 0.0000000000 0.1958345335 + C #2 1 0.0000000000 -0.4006646034 0.2350566703 + C #2 2 0.0000000000 0.4006646034 0.2350566703 + C #3 1 0.5020274171 0.0000000000 -0.0567434138 + C #3 2 -0.5020274171 0.0000000000 -0.0567434138 + O #4 1 0.0000000000 0.6015969048 -0.3456451310 + O #4 2 0.0000000000 -0.6015969048 -0.3456451310 + O #5 1 -0.7393241342 0.0000000000 0.0694146078 + O #5 2 0.7393241342 0.0000000000 0.0694146078 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.78529368 -4.53776470 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 6.04 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 19.5562899437 + C #2 y 5.3126312762 + C #2 z 0.0887069597 + C #3 x -0.2476223957 + C #3 z 1.6854516237 + O #4 y 53.5283525498 + O #4 z -29.0772361461 + O #5 x -61.3961341382 + O #5 z 7.7467876190 + + + FE#1 0.0000000000 0.0000000000 19.5562899437 + C #2 1 0.0000000000 2.6563156381 0.0443534799 + C #2 2 0.0000000000 -2.6563156381 0.0443534799 + C #3 1 -0.1238111978 0.0000000000 0.8427258119 + C #3 2 0.1238111978 0.0000000000 0.8427258119 + O #4 1 0.0000000000 26.7641762749 -14.5386180730 + O #4 2 0.0000000000 -26.7641762749 -14.5386180730 + O #5 1 -30.6980670691 0.0000000000 3.8733938095 + O #5 2 30.6980670691 0.0000000000 3.8733938095 + + + Evaluation of 2e integral derivatives required 8061.92 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0125240324 + C #2 y -0.0407326394 + C #2 z 0.0463619535 + C #3 x 0.0519160030 + C #3 z -0.0067335657 + O #4 y 0.0352729912 + O #4 z -0.0312443702 + O #5 x -0.0367712645 + O #5 z 0.0041400147 + + + FE#1 0.0000000000 0.0000000000 -0.0125240324 + C #2 1 0.0000000000 -0.0203663197 0.0231809767 + C #2 2 0.0000000000 0.0203663197 0.0231809767 + C #3 1 0.0259580015 0.0000000000 -0.0033667829 + C #3 2 -0.0259580015 0.0000000000 -0.0033667829 + O #4 1 0.0000000000 0.0176364956 -0.0156221851 + O #4 2 0.0000000000 -0.0176364956 -0.0156221851 + O #5 1 -0.0183856322 0.0000000000 0.0020700074 + O #5 2 0.0183856322 0.0000000000 0.0020700074 + + + Molecular gradient norm 0.101E+00 + + Total dipole moment + ------------------- + + au Debye + + z -0.59107823 -1.50237126 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8067.91/ 406.58 seconds. +--executable xvdint finished with status 0 in 406.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.7989102838848488E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.012524032353934 + 0.000000000000000 -0.020366319684851 0.023180976740593 + 0.000000000000000 0.020366319684851 0.023180976740593 + 0.025958001491055 0.000000000000000 -0.003366782852349 + -0.025958001491055 0.000000000000000 -0.003366782852349 + 0.000000000000000 0.017636495583610 -0.015622185079950 + 0.000000000000000 -0.017636495583610 -0.015622185079950 + -0.018385632235319 0.000000000000000 0.002070007368619 + 0.018385632235319 0.000000000000000 0.002070007368619 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000011 + [RC1 ] 3.406229190920155 0.028810859593423 + [AC1 ] 1.087054473099085 -0.037635214946063 + [RC1 ] 3.406229190920155 0.028810859593423 + [AC1 ] 1.087054473099085 -0.037635214946063 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.498528481672790 0.026143983689173 + [AC2 ] 1.650755838630052 0.004487379404482 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.498528481672790 0.026143983689173 + [AC2 ] 1.650755838630052 0.004487379404482 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.564928258203786 -0.022967956985565 + [AO1 ] 1.070643733871779 0.029220693273307 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.564928258203786 -0.022967956985565 + [AO1 ] 1.070643733871779 0.029220693273307 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.648625687743235 -0.018494574562059 + [AO2 ] 1.654974729370309 -0.002919388603151 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.648625687743235 -0.018494574562059 + [AO2 ] 1.654974729370309 -0.002919388603151 + [D180 ] 3.141592653589793 0.000000000000000 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.331853 -0.421804 0.303500 0.049070 -0.272995 + AC1 -0.421804 0.700007 -0.403183 -0.043091 0.409181 + RC2 0.303500 -0.403183 1.274046 0.048777 -0.237093 + AC2 0.049070 -0.043091 0.048777 0.252940 -0.054288 + RO1 -0.272995 0.409181 -0.237093 -0.054288 1.179671 + AO1 0.330549 -0.375763 0.311283 0.038942 -0.303969 + RO2 -0.224212 0.367386 -0.188392 -0.051599 0.124948 + AO2 -0.034997 0.054582 -0.029965 -0.007436 0.021498 + + AO1 RO2 AO2 + RC1 0.330549 -0.224212 -0.034997 + AC1 -0.375763 0.367386 0.054582 + RC2 0.311283 -0.188392 -0.029965 + AC2 0.038942 -0.051599 -0.007436 + RO1 -0.303969 0.124948 0.021498 + AO1 0.556379 -0.265793 -0.040064 + RO2 -0.265793 1.072654 0.013984 + AO2 -0.040064 0.013984 0.252507 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.055637 -0.000000 -0.000000 0.208036 0.583968 + AC1 0.604513 0.401733 0.216185 0.478817 0.128239 + RC2 0.068696 -0.000000 -0.000000 0.226742 0.310698 + AC2 -0.400053 0.108836 0.906692 0.054811 -0.023165 + RO1 -0.109368 0.000000 0.000000 -0.301390 0.317148 + AO1 0.349203 0.571372 0.104555 -0.651047 -0.079914 + RO2 -0.121858 -0.000000 0.000000 -0.313138 0.662175 + AO2 -0.563873 0.707318 -0.346759 0.245530 -0.004717 + + 6 7 8 + RC1 0.589263 0.160264 0.489583 + AC1 0.000000 -0.000000 -0.425120 + RC2 -0.629158 -0.501871 0.446790 + AC2 -0.000000 0.000000 0.049803 + RO1 0.331665 -0.726065 -0.399309 + AO1 -0.000000 0.000000 0.332282 + RO2 -0.383312 0.441894 -0.326223 + AO2 -0.000000 0.000000 -0.034626 + The eigenvalues of the Hessian matrix: + 0.22782 0.25000 0.25000 0.36197 0.95130 1.00000 + 1.00000 2.57896 + Gradients along Hessian eigenvectors: + -0.00641 -0.00000 0.00000 -0.01821 -0.00260 -0.00000 + -0.00000 0.09479 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.04838. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0288108596 -0.0016342429 1.8024988541 1.8008646112 + AC1 -0.0376352149 2.3122948714 62.2836334094 64.5959282808 + RC2 0.0261439837 -0.0008349645 1.8513415351 1.8505065705 + AC2 0.0044873794 -0.4208856498 94.5813425601 94.1604569103 + RO1 -0.0229679570 -0.0010108167 2.9448332001 2.9438223834 + AO1 0.0292206933 -1.4329634669 61.3433673130 59.9104038461 + RO2 -0.0184945746 -0.0020164418 2.9891239722 2.9871075303 + AO2 -0.0029193886 -0.0909974298 94.8230671937 94.7320697639 +-------------------------------------------------------------------------- + Minimum force: 0.002919389 / RMS force: 0.024192115 + Updating structure... + Rotational constants (in cm-1): + 0.0264930865 0.0388563841 0.0496323811 + Rotational constants (in MHz): + 794.2428641090 1164.8852520665 1487.9415621416 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.61503755 + X 0 -0.00000000 0.00000000 1.74712061 + C 6 -0.00000000 -3.07407356 0.84490762 + C 6 0.00000000 3.07407356 0.84490762 + C 6 3.48773541 -0.00000000 -0.86874088 + C 6 -3.48773541 0.00000000 -0.86874088 + O 8 -0.00000000 -4.81335952 2.17400179 + O 8 0.00000000 4.81335952 2.17400179 + O 8 5.62557407 -0.00000000 -1.08071412 + O 8 -5.62557407 0.00000000 -1.08071412 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.80086 1.69534 0.00000 + C [ 4] 1.80086 1.69534 3.25346 0.00000 + C [ 5] 1.85051 2.30706 2.62201 2.62201 0.00000 + C [ 6] 1.85051 2.30706 2.62201 2.62201 3.69126 + O [ 7] 2.94382 2.55712 1.15836 4.23269 3.53366 + O [ 8] 2.94382 2.55712 4.23269 1.15836 3.53366 + O [ 9] 2.98711 3.33187 3.54213 3.54213 1.13684 + O [10] 2.98711 3.33187 3.54213 3.54213 4.82386 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.53366 0.00000 + O [ 8] 3.53366 5.09424 0.00000 + O [ 9] 4.82386 4.27975 4.27975 0.00000 + O [10] 1.13684 4.27975 4.27975 5.95385 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0496323811 0.0388563841 0.0264930865 + Rotational constants (in MHz): + 1487.9415621416 1164.8852520665 794.2428641090 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.01/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.615037545056432 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 581.9567038641 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.30/ 0.12 SECONDS. + @TWOEL-I, 24820287 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 101886829 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52713145 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82083768 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 261504029. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3506.61/ 149.58 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3508.54/ 149.73 seconds. +--executable xvmol finished with status 0 in 149.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.76/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.022 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + 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-1713.336582259350052 0.1789294898D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 240 -1713.336582259368697 0.6944850695D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 241 -1713.336582259345050 0.4356868644D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 242 -1713.336582259347779 0.1273848582D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000583 + E(SCF)= -1713.336582259343686 0.5362665867D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.2978369882 -7110.2756238778 A1 A1 (1) + 2 2 -31.8672491971 -867.1519358066 A1 A1 (1) + 3 109 -27.3577951260 -744.4434521521 B1 B1 (2) + 4 185 -27.3477026213 -744.1688211381 B2 B2 (3) + 5 3 -27.3340253518 -743.7966437130 A1 A1 (1) + 6 110 -20.6770425137 -562.6509314174 E B1 (2) + 7 4 -20.6770421825 -562.6509224063 E A1 (1) + 8 186 -20.6441542629 -561.7559966159 E B2 (3) + 9 5 -20.6441541824 -561.7559944267 E A1 (1) + 10 111 -11.3893330519 -309.9195083464 E B1 (2) + 11 6 -11.3893320174 -309.9194801959 E A1 (1) + 12 187 -11.3722034111 -309.4533871231 E B2 (3) + 13 7 -11.3722020138 -309.4533491006 E A1 (1) + 14 8 -4.0689837854 -110.7226778318 A1 A1 (1) + 15 112 -2.6627961780 -72.4583677143 B1 B1 (2) + 16 188 -2.6568421917 -72.2963515104 B2 B2 (3) + 17 9 -2.6371488637 -71.7604688131 A1 A1 (1) + 18 10 -1.5294395765 -41.6181667043 A1 A1 (1) + 19 113 -1.5293505661 -41.6157446082 B1 B1 (2) + 20 11 -1.4863613316 -40.4459480640 A1 A1 (1) + 21 189 -1.4862302804 -40.4423819813 B2 B2 (3) + 22 12 -0.8396469532 -22.8479551654 A1 A1 (1) + 23 114 -0.8204781112 -22.3263444556 B1 B1 (2) + 24 13 -0.7973563688 -21.6971698567 A1 A1 (1) + 25 190 -0.7945186343 -21.6199511774 B2 B2 (3) + 26 14 -0.7075483202 -19.2533686161 A1 A1 (1) + 27 261 -0.6672928958 -18.1579628272 A2 A2 (4) + 28 191 -0.6635816021 -18.0569733926 B2 B2 (3) + 29 115 -0.6592265795 -17.9384672013 B1 B1 (2) + 30 15 -0.6534765371 -17.7820005941 A1 A1 (1) + 31 116 -0.6477188244 -17.6253252660 B1 B1 (2) + 32 192 -0.6276394015 -17.0789363924 B2 B2 (3) + 33 16 -0.6262595464 -17.0413886252 A1 A1 (1) + 34 262 -0.6203023012 -16.8792837427 A2 A2 (4) + 35 193 -0.6084520464 -16.5568219139 B2 B2 (3) + 36 117 -0.5991740551 -16.3043549361 B1 B1 (2) + 37 17 -0.5956807191 -16.2092964328 A1 A1 (1) + 38 263 -0.4218688313 -11.4796345143 A2 A2 (4) + 39 118 -0.4121114935 -11.2141238534 B1 B1 (2) + 40 18 -0.3597799954 -9.7901113950 A1 A1 (1) + 41 194 -0.3188999903 -8.6777099014 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0091776111 0.2497354944 A1 A1 (1) + 43 20 0.0761371610 2.0717974786 A1 A1 (1) + 44 195 0.1028067053 2.7975126750 B2 B2 (3) + 45 119 0.1033426947 2.8120976879 B1 B1 (2) + 46 264 0.1178363694 3.2064906259 A2 A2 (4) + 47 21 0.1215161039 3.3066212929 A1 A1 (1) + 48 196 0.1328514994 3.6150730843 B2 B2 (3) + 49 120 0.1353979376 3.6843651926 B1 B1 (2) + 50 22 0.1527849484 4.1574898098 A1 A1 (1) + 51 121 0.1693839404 4.6091713445 B1 B1 (2) + 52 197 0.1912987831 5.2055045319 B2 B2 (3) + 53 265 0.2197335925 5.9792550307 A2 A2 (4) + 54 23 0.2636270232 7.1736560016 A1 A1 (1) + 55 24 0.2797922821 7.6135350614 A1 A1 (1) + 56 198 0.2813683475 7.6564219818 B2 B2 (3) + 57 25 0.3584301590 9.7533804792 A1 A1 (1) + 58 122 0.3870839077 10.5330886199 B1 B1 (2) + 59 26 0.3876568690 10.5486796904 A1 A1 (1) + 60 266 0.4179556496 11.3731514262 A2 A2 (4) + 61 199 0.4266342553 11.6093082915 B2 B2 (3) + 62 27 0.4283879684 11.6570292524 A1 A1 (1) + 63 123 0.4339821345 11.8092542514 B1 B1 (2) + 64 124 0.4494797826 12.2309666957 B1 B1 (2) + 65 28 0.4641597018 12.6304276046 A1 A1 (1) + 66 200 0.4789760790 13.0336017247 B2 B2 (3) + 67 267 0.4855687597 13.2129976875 A2 A2 (4) + 68 29 0.5159131248 14.0387098390 A1 A1 (1) + 69 201 0.5335698262 14.5191731109 B2 B2 (3) + 70 125 0.5585346014 15.1984991800 B1 B1 (2) + 71 30 0.5630632907 15.3217310827 A1 A1 (1) + 72 126 0.5768585855 15.6971201366 B1 B1 (2) + 73 31 0.6023427007 16.3905781676 A1 A1 (1) + 74 268 0.6171947945 16.7947241867 A2 A2 (4) + 75 202 0.6534102339 17.7801963922 B2 B2 (3) + 76 32 0.6538253755 17.7914929684 A1 A1 (1) + 77 203 0.6902072884 18.7814951505 B2 B2 (3) + 78 127 0.7163562146 19.4930436055 B1 B1 (2) + 79 33 0.7176378919 19.5279198188 A1 A1 (1) + 80 128 0.7519575260 20.4618045393 B1 B1 (2) + 81 204 0.7614405771 20.7198514804 B2 B2 (3) + 82 34 0.7666139384 20.8606257978 A1 A1 (1) + 83 35 0.8006351350 21.7863896223 A1 A1 (1) + 84 205 0.8207168368 22.3328405092 B2 B2 (3) + 85 129 0.8298223290 22.5806135474 B1 B1 (2) + 86 269 0.8351815658 22.7264457955 A2 A2 (4) + 87 36 0.8520068942 23.1842862570 A1 A1 (1) + 88 270 0.8553770433 23.2759926764 A2 A2 (4) + 89 37 0.8781409829 23.8954309643 A1 A1 (1) + 90 130 0.8820706832 24.0023635473 B1 B1 (2) + 91 206 0.8821329494 24.0040578959 B2 B2 (3) + 92 271 0.8881890986 24.1688540939 A2 A2 (4) + 93 38 0.9096524508 24.7529015983 A1 A1 (1) + 94 207 0.9213477246 25.0711461788 B2 B2 (3) + 95 131 0.9280568002 25.2537094059 B1 B1 (2) + 96 208 0.9375497439 25.5120255387 B2 B2 (3) + 97 39 0.9716790570 26.4407313613 A1 A1 (1) + 98 132 0.9889487155 26.9106626593 B1 B1 (2) + 99 272 1.0021578339 27.2701010449 A2 A2 (4) + 100 133 1.0607413557 28.8642397178 B1 B1 (2) + 101 209 1.0976498293 29.8685703433 B2 B2 (3) + 102 40 1.1010096970 29.9599969920 A1 A1 (1) + 103 41 1.1186385303 30.4397019338 A1 A1 (1) + 104 42 1.1345733494 30.8733104065 A1 A1 (1) + 105 273 1.1431111446 31.1056356235 A2 A2 (4) + 106 210 1.1597389459 31.5581011006 B2 B2 (3) + 107 134 1.2203225291 33.2066642122 B1 B1 (2) + 108 135 1.2712813056 34.5933230155 B1 B1 (2) + 109 43 1.2827586352 34.9056370309 A1 A1 (1) + 110 211 1.2950365560 35.2397362433 B2 B2 (3) + 111 44 1.3573980100 36.9366776771 A1 A1 (1) + 112 212 1.4293512345 38.8946244541 B2 B2 (3) + 113 274 1.4513620711 39.4935697677 A2 A2 (4) + 114 45 1.4523934545 39.5216351392 A1 A1 (1) + 115 136 1.4704962429 40.0142370537 B1 B1 (2) + 116 137 1.5046697347 40.9441450405 B1 B1 (2) + 117 213 1.5095783212 41.0777144692 B2 B2 (3) + 118 46 1.5252483342 41.5041172024 A1 A1 (1) + 119 47 1.6402979198 44.6347755863 A1 A1 (1) + 120 138 1.6980250450 46.2056105225 B1 B1 (2) + 121 275 1.7639877079 48.0005458315 A2 A2 (4) + 122 214 1.7683165439 48.1183394491 B2 B2 (3) + 123 48 1.7721211189 48.2218671964 A1 A1 (1) + 124 276 1.7965765645 48.8873337032 A2 A2 (4) + 125 139 1.8082203986 49.2041785385 B1 B1 (2) + 126 49 1.8365234335 49.9743432723 A1 A1 (1) + 127 215 1.8546096007 50.4664929021 B2 B2 (3) + 128 140 1.8661275573 50.7799124357 B1 B1 (2) + 129 277 1.8725388338 50.9543721380 A2 A2 (4) + 130 216 1.8916901719 51.4755065425 B2 B2 (3) + 131 50 1.9007863671 51.7230265971 A1 A1 (1) + 132 51 1.9956369855 54.3040431406 A1 A1 (1) + 133 217 2.1057488417 57.3003390767 B2 B2 (3) + 134 141 2.1797308354 59.3134914722 B1 B1 (2) + 135 52 2.2049072627 59.9985768854 A1 A1 (1) + 136 218 2.2374389786 60.8838098804 B2 B2 (3) + 137 142 2.2535756717 61.3229116225 B1 B1 (2) + 138 53 2.2695843585 61.7585301376 A1 A1 (1) + 139 278 2.2818218421 62.0915289958 A2 A2 (4) + 140 279 2.3045287295 62.7094148148 A2 A2 (4) + 141 143 2.3261352733 63.2973587619 B1 B1 (2) + 142 54 2.3282037976 63.3536461712 A1 A1 (1) + 143 219 2.3318028948 63.4515825830 B2 B2 (3) + 144 144 2.3794958398 64.7493735944 B1 B1 (2) + 145 55 2.3974837148 65.2388485594 A1 A1 (1) + 146 280 2.4003121789 65.3158149809 A2 A2 (4) + 147 220 2.4027886836 65.3832040999 B2 B2 (3) + 148 56 2.4432771272 66.4849506607 A1 A1 (1) + 149 57 2.4598112211 66.9348662290 A1 A1 (1) + 150 221 2.4609851173 66.9668095679 B2 B2 (3) + 151 281 2.4789575931 67.4558654994 A2 A2 (4) + 152 145 2.4812626212 67.5185885012 B1 B1 (2) + 153 146 2.5039609599 68.1362416985 B1 B1 (2) + 154 58 2.5232979391 68.6624276520 A1 A1 (1) + 155 222 2.5260130260 68.7363089232 B2 B2 (3) + 156 147 2.6787191093 72.8916527042 B1 B1 (2) + 157 59 2.6871231636 73.1203386487 A1 A1 (1) + 158 282 2.7036754262 73.5707486118 A2 A2 (4) + 159 60 2.7366501372 74.4680361162 A1 A1 (1) + 160 223 2.7727215543 75.4495892754 B2 B2 (3) + 161 148 2.8031785906 76.2783673684 B1 B1 (2) + 162 61 2.8199349678 76.7343315709 A1 A1 (1) + 163 224 2.8517427414 77.5998650942 B2 B2 (3) + 164 283 2.8853952572 78.5155966044 A2 A2 (4) + 165 62 2.8935473171 78.7374254319 A1 A1 (1) + 166 225 2.8968774745 78.8280436217 B2 B2 (3) + 167 149 2.9069715677 79.1027178622 B1 B1 (2) + 168 63 2.9122830171 79.2472497487 A1 A1 (1) + 169 226 2.9270841873 79.6500100653 B2 B2 (3) + 170 284 2.9326111089 79.8004052461 A2 A2 (4) + 171 150 2.9342174963 79.8441172698 B1 B1 (2) + 172 227 3.0077767781 81.8457670918 B2 B2 (3) + 173 64 3.1059121546 84.5161664452 A1 A1 (1) + 174 228 3.1160863945 84.7930215872 B2 B2 (3) + 175 151 3.1285351792 85.1317702403 B1 B1 (2) + 176 285 3.1316341123 85.2160964978 A2 A2 (4) + 177 152 3.1340459507 85.2817259573 B1 B1 (2) + 178 65 3.1395827975 85.4323912199 A1 A1 (1) + 179 229 3.1745078753 86.3827509021 B2 B2 (3) + 180 153 3.2008415833 87.0993275252 B1 B1 (2) + 181 286 3.2167095407 87.5311165994 A2 A2 (4) + 182 66 3.2246741017 87.7478433207 A1 A1 (1) + 183 230 3.2504858773 88.4502174425 B2 B2 (3) + 184 154 3.2715993691 89.0247447633 B1 B1 (2) + 185 287 3.2785808986 89.2147218404 A2 A2 (4) + 186 67 3.2927061210 89.5990886825 A1 A1 (1) + 187 288 3.3120563255 90.1256345155 A2 A2 (4) + 188 68 3.3195952182 90.3307782160 A1 A1 (1) + 189 69 3.3448135059 91.0170027100 A1 A1 (1) + 190 155 3.3507432408 91.1783590005 B1 B1 (2) + 191 231 3.3516278665 91.2024308887 B2 B2 (3) + 192 156 3.3590745246 91.4050647581 B1 B1 (2) + 193 289 3.3594615519 91.4155963066 A2 A2 (4) + 194 232 3.4443413813 93.7252938875 B2 B2 (3) + 195 70 3.4511805876 93.9113981513 A1 A1 (1) + 196 290 3.5008254856 95.2623045053 A2 A2 (4) + 197 71 3.5350130126 96.1925944093 A1 A1 (1) + 198 157 3.5494864299 96.5864361175 B1 B1 (2) + 199 233 3.5788519357 97.3855121547 B2 B2 (3) + 200 72 3.6117103304 98.2796345315 A1 A1 (1) + 201 234 3.7182926049 101.1798856654 B2 B2 (3) + 202 158 3.7276164681 101.4336008809 B1 B1 (2) + 203 73 3.7823772408 102.9237172628 A1 A1 (1) + 204 159 3.8514754332 104.8039746687 B1 B1 (2) + 205 291 3.8593307546 105.0177288295 A2 A2 (4) + 206 235 3.8607844089 105.0572847743 B2 B2 (3) + 207 74 3.8760222936 105.4719286982 A1 A1 (1) + 208 160 3.9434787854 107.3075131593 B1 B1 (2) + 209 75 3.9743957115 108.1488054883 A1 A1 (1) + 210 76 4.0398617058 109.9302257585 A1 A1 (1) + 211 236 4.0477936961 110.1460661890 B2 B2 (3) + 212 292 4.0697713175 110.7441076711 A2 A2 (4) + 213 77 4.0709758729 110.7768852892 A1 A1 (1) + 214 161 4.0883852008 111.2506171866 B1 B1 (2) + 215 237 4.1087933611 111.8059514614 B2 B2 (3) + 216 162 4.5814998508 124.6689489866 B1 B1 (2) + 217 78 4.6063768817 125.3458874116 A1 A1 (1) + 218 238 4.6171023210 125.6377414545 B2 B2 (3) + 219 79 4.6458979331 126.4213098942 A1 A1 (1) + 220 293 4.6521637870 126.5918124463 A2 A2 (4) + 221 163 4.6562573805 126.7032047911 B1 B1 (2) + 222 294 4.6668471300 126.9913665237 A2 A2 (4) + 223 239 4.6737961613 127.1804592799 B2 B2 (3) + 224 80 4.8109568626 130.9127917100 A1 A1 (1) + 225 164 4.8401029295 131.7058965098 B1 B1 (2) + 226 81 4.9182152128 133.8314397987 A1 A1 (1) + 227 240 4.9324050106 134.2175638274 B2 B2 (3) + 228 82 5.0309384556 136.8987951758 A1 A1 (1) + 229 241 5.0534490266 137.5113389542 B2 B2 (3) + 230 83 5.1084442171 139.0078341692 A1 A1 (1) + 231 165 5.2835411832 143.7724648470 B1 B1 (2) + 232 166 5.5065665555 149.8412937584 B1 B1 (2) + 233 295 5.5086733351 149.8986221469 A2 A2 (4) + 234 242 5.5088840975 149.9043572826 B2 B2 (3) + 235 84 5.5094904168 149.9208560689 A1 A1 (1) + 236 167 5.5167071436 150.1172331911 B1 B1 (2) + 237 85 5.5368295568 150.6647918912 A1 A1 (1) + 238 243 5.5369546192 150.6681950102 B2 B2 (3) + 239 296 5.5375959467 150.6856464212 A2 A2 (4) + 240 168 5.5490146063 150.9963639452 B1 B1 (2) + 241 86 5.6051793976 152.5246856127 A1 A1 (1) + 242 297 5.7867330351 157.4650112506 A2 A2 (4) + 243 244 5.8378699100 158.8565163616 B2 B2 (3) + 244 298 5.9138423224 160.9238308007 A2 A2 (4) + 245 169 5.9139574556 160.9269637351 B1 B1 (2) + 246 299 5.9249164430 161.2251729434 A2 A2 (4) + 247 87 5.9266587390 161.2725832274 A1 A1 (1) + 248 245 5.9298487427 161.3593876405 B2 B2 (3) + 249 88 5.9375937461 161.5701398990 A1 A1 (1) + 250 170 5.9388330499 161.6038630687 B1 B1 (2) + 251 246 6.0216084770 163.8562969535 B2 B2 (3) + 252 89 6.3202901728 171.9838390922 A1 A1 (1) + 253 300 6.7294733877 183.1182804336 A2 A2 (4) + 254 90 6.7424217727 183.4706239020 A1 A1 (1) + 255 171 6.7424690846 183.4719113230 B1 B1 (2) + 256 247 6.7441162849 183.5167339221 B2 B2 (3) + 257 301 6.7451314732 183.5443586018 A2 A2 (4) + 258 248 6.7670632899 184.1411536723 B2 B2 (3) + 259 302 6.7677627088 184.1601858301 A2 A2 (4) + 260 172 6.7707756911 184.2421732466 B1 B1 (2) + 261 173 6.7718028915 184.2701247889 B1 B1 (2) + 262 91 6.7752188969 184.3630790238 A1 A1 (1) + 263 249 6.7809750954 184.5197131467 B2 B2 (3) + 264 92 6.7982919508 184.9909287392 A1 A1 (1) + 265 174 6.8223771467 185.6463202385 B1 B1 (2) + 266 93 6.8411761723 186.1578677327 A1 A1 (1) + 267 250 6.8818296759 187.2641058037 B2 B2 (3) + 268 94 6.9648755607 189.5238992154 A1 A1 (1) + 269 175 6.9904844503 190.2207525284 B1 B1 (2) + 270 303 7.0067802915 190.6641849122 A2 A2 (4) + 271 251 7.0070564932 190.6717007421 B2 B2 (3) + 272 95 7.0872177417 192.8529992086 A1 A1 (1) + 273 96 7.2579759800 197.4995670992 A1 A1 (1) + 274 176 7.2627121695 197.6284453687 B1 B1 (2) + 275 304 7.2660177261 197.7183941365 A2 A2 (4) + 276 252 7.2676049211 197.7615839075 B2 B2 (3) + 277 177 7.2933899147 198.4632292555 B1 B1 (2) + 278 305 7.2935869124 198.4685898346 A2 A2 (4) + 279 97 7.2995128631 198.6298431506 A1 A1 (1) + 280 253 7.3140194774 199.0245881939 B2 B2 (3) + 281 98 7.4619848792 203.0509314741 A1 A1 (1) + 282 178 7.4857185822 203.6967583654 B1 B1 (2) + 283 254 7.5008186050 204.1076508742 B2 B2 (3) + 284 99 7.5234655788 204.7239063603 A1 A1 (1) + 285 100 7.9601982811 216.6080073674 A1 A1 (1) + 286 255 7.9661967091 216.7712328924 B2 B2 (3) + 287 101 7.9951895325 217.5601677244 A1 A1 (1) + 288 179 8.2067636708 223.3173927202 B1 B1 (2) + 289 256 9.0244759745 245.5684757258 B2 B2 (3) + 290 306 9.0273740427 245.6473361710 A2 A2 (4) + 291 102 9.0339771519 245.8270159063 A1 A1 (1) + 292 180 9.0745627161 246.9314052551 B1 B1 (2) + 293 307 9.1418808850 248.7632257583 A2 A2 (4) + 294 181 9.1590366203 249.2300570497 B1 B1 (2) + 295 103 9.1803465152 249.8099287711 A1 A1 (1) + 296 257 9.2780951654 252.4698047679 B2 B2 (3) + 297 104 9.3927555671 255.5898729197 A1 A1 (1) + 298 182 9.6068786974 261.4164595115 B1 B1 (2) + 299 308 9.6461119280 262.4840499912 A2 A2 (4) + 300 258 9.7779215579 266.0707723670 B2 B2 (3) + 301 105 9.7860685989 266.2924646223 A1 A1 (1) + 302 259 10.0285764020 272.8914374297 B2 B2 (3) + 303 106 10.1667446036 276.6511853397 A1 A1 (1) + 304 183 10.2396224761 278.6342930682 B1 B1 (2) + 305 107 14.3138491580 389.4996373681 A1 A1 (1) + 306 260 14.3540620975 390.5938870836 B2 B2 (3) + 307 108 14.7572362858 401.5648144972 A1 A1 (1) + 308 184 15.1433645364 412.0718983646 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1132.68/ 323.19 seconds. +--executable xvscf finished with status 0 in 323.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24820287 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52713145 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101886829 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82083768 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5294396 1 147 3.1285352 2 + 2 -1.4863613 1 148 3.1340460 2 + 3 -0.8396470 1 149 3.2008416 2 + 4 -0.7973564 1 150 3.2715994 2 + 5 -0.7075483 1 151 3.3507432 2 + 6 -0.6534765 1 152 3.3590745 2 + 7 -0.6262595 1 153 3.5494864 2 + 8 -0.5956807 1 154 3.7276165 2 + 9 -0.3597800 1 155 3.8514754 2 + 10 -1.5293506 2 156 3.9434788 2 + 11 -0.8204781 2 157 4.0883852 2 + 12 -0.6592266 2 158 4.5814999 2 + 13 -0.6477188 2 159 4.6562574 2 + 14 -0.5991741 2 160 4.8401029 2 + 15 -0.4121115 2 161 5.2835412 2 + 16 -1.4862303 3 162 5.5065666 2 + 17 -0.7945186 3 163 5.5167071 2 + 18 -0.6635816 3 164 5.5490146 2 + 19 -0.6276394 3 165 5.9139575 2 + 20 -0.6084520 3 166 5.9388330 2 + 21 -0.3189000 3 167 6.7424691 2 + 22 -0.6672929 4 168 6.7707757 2 + 23 -0.6203023 4 169 6.7718029 2 + 24 -0.4218688 4 170 6.8223771 2 + 25 0.0091776 1 171 6.9904845 2 + 26 0.0761372 1 172 7.2627122 2 + 27 0.1215161 1 173 7.2933899 2 + 28 0.1527849 1 174 7.4857186 2 + 29 0.2636270 1 175 8.2067637 2 + 30 0.2797923 1 176 9.0745627 2 + 31 0.3584302 1 177 9.1590366 2 + 32 0.3876569 1 178 9.6068787 2 + 33 0.4283880 1 179 10.2396225 2 + 34 0.4641597 1 180 15.1433645 2 + 35 0.5159131 1 181 0.1028067 3 + 36 0.5630633 1 182 0.1328515 3 + 37 0.6023427 1 183 0.1912988 3 + 38 0.6538254 1 184 0.2813683 3 + 39 0.7176379 1 185 0.4266343 3 + 40 0.7666139 1 186 0.4789761 3 + 41 0.8006351 1 187 0.5335698 3 + 42 0.8520069 1 188 0.6534102 3 + 43 0.8781410 1 189 0.6902073 3 + 44 0.9096525 1 190 0.7614406 3 + 45 0.9716791 1 191 0.8207168 3 + 46 1.1010097 1 192 0.8821329 3 + 47 1.1186385 1 193 0.9213477 3 + 48 1.1345733 1 194 0.9375497 3 + 49 1.2827586 1 195 1.0976498 3 + 50 1.3573980 1 196 1.1597389 3 + 51 1.4523935 1 197 1.2950366 3 + 52 1.5252483 1 198 1.4293512 3 + 53 1.6402979 1 199 1.5095783 3 + 54 1.7721211 1 200 1.7683165 3 + 55 1.8365234 1 201 1.8546096 3 + 56 1.9007864 1 202 1.8916902 3 + 57 1.9956370 1 203 2.1057488 3 + 58 2.2049073 1 204 2.2374390 3 + 59 2.2695844 1 205 2.3318029 3 + 60 2.3282038 1 206 2.4027887 3 + 61 2.3974837 1 207 2.4609851 3 + 62 2.4432771 1 208 2.5260130 3 + 63 2.4598112 1 209 2.7727216 3 + 64 2.5232979 1 210 2.8517427 3 + 65 2.6871232 1 211 2.8968775 3 + 66 2.7366501 1 212 2.9270842 3 + 67 2.8199350 1 213 3.0077768 3 + 68 2.8935473 1 214 3.1160864 3 + 69 2.9122830 1 215 3.1745079 3 + 70 3.1059122 1 216 3.2504859 3 + 71 3.1395828 1 217 3.3516279 3 + 72 3.2246741 1 218 3.4443414 3 + 73 3.2927061 1 219 3.5788519 3 + 74 3.3195952 1 220 3.7182926 3 + 75 3.3448135 1 221 3.8607844 3 + 76 3.4511806 1 222 4.0477937 3 + 77 3.5350130 1 223 4.1087934 3 + 78 3.6117103 1 224 4.6171023 3 + 79 3.7823772 1 225 4.6737962 3 + 80 3.8760223 1 226 4.9324050 3 + 81 3.9743957 1 227 5.0534490 3 + 82 4.0398617 1 228 5.5088841 3 + 83 4.0709759 1 229 5.5369546 3 + 84 4.6063769 1 230 5.8378699 3 + 85 4.6458979 1 231 5.9298487 3 + 86 4.8109569 1 232 6.0216085 3 + 87 4.9182152 1 233 6.7441163 3 + 88 5.0309385 1 234 6.7670633 3 + 89 5.1084442 1 235 6.7809751 3 + 90 5.5094904 1 236 6.8818297 3 + 91 5.5368296 1 237 7.0070565 3 + 92 5.6051794 1 238 7.2676049 3 + 93 5.9266587 1 239 7.3140195 3 + 94 5.9375937 1 240 7.5008186 3 + 95 6.3202902 1 241 7.9661967 3 + 96 6.7424218 1 242 9.0244760 3 + 97 6.7752189 1 243 9.2780952 3 + 98 6.7982920 1 244 9.7779216 3 + 99 6.8411762 1 245 10.0285764 3 + 100 6.9648756 1 246 14.3540621 3 + 101 7.0872177 1 247 0.1178364 4 + 102 7.2579760 1 248 0.2197336 4 + 103 7.2995129 1 249 0.4179556 4 + 104 7.4619849 1 250 0.4855688 4 + 105 7.5234656 1 251 0.6171948 4 + 106 7.9601983 1 252 0.8351816 4 + 107 7.9951895 1 253 0.8553770 4 + 108 9.0339772 1 254 0.8881891 4 + 109 9.1803465 1 255 1.0021578 4 + 110 9.3927556 1 256 1.1431111 4 + 111 9.7860686 1 257 1.4513621 4 + 112 10.1667446 1 258 1.7639877 4 + 113 14.3138492 1 259 1.7965766 4 + 114 14.7572363 1 260 1.8725388 4 + 115 0.1033427 2 261 2.2818218 4 + 116 0.1353979 2 262 2.3045287 4 + 117 0.1693839 2 263 2.4003122 4 + 118 0.3870839 2 264 2.4789576 4 + 119 0.4339821 2 265 2.7036754 4 + 120 0.4494798 2 266 2.8853953 4 + 121 0.5585346 2 267 2.9326111 4 + 122 0.5768586 2 268 3.1316341 4 + 123 0.7163562 2 269 3.2167095 4 + 124 0.7519575 2 270 3.2785809 4 + 125 0.8298223 2 271 3.3120563 4 + 126 0.8820707 2 272 3.3594616 4 + 127 0.9280568 2 273 3.5008255 4 + 128 0.9889487 2 274 3.8593308 4 + 129 1.0607414 2 275 4.0697713 4 + 130 1.2203225 2 276 4.6521638 4 + 131 1.2712813 2 277 4.6668471 4 + 132 1.4704962 2 278 5.5086733 4 + 133 1.5046697 2 279 5.5375959 4 + 134 1.6980250 2 280 5.7867330 4 + 135 1.8082204 2 281 5.9138423 4 + 136 1.8661276 2 282 5.9249164 4 + 137 2.1797308 2 283 6.7294734 4 + 138 2.2535757 2 284 6.7451315 4 + 139 2.3261353 2 285 6.7677627 4 + 140 2.3794958 2 286 7.0067803 4 + 141 2.4812626 2 287 7.2660177 4 + 142 2.5039610 2 288 7.2935869 4 + 143 2.6787191 2 289 9.0273740 4 + 144 2.8031786 2 290 9.1418809 4 + 145 2.9069716 2 291 9.6461119 4 + 146 2.9342175 2 +------------------------------------------------------------------------ + -1.5294395765385247 -1.4863613315594237 -0.83964695324538596 -0.79735636875679672 -0.70754832024136982 -0.65347653710656350 -0.62625954640912052 -0.59568071914910148 -0.35977999541974492 -1.5293505661381881 -0.82047811121580261 -0.65922657946605612 -0.64771882439312556 -0.59917405507838328 -0.41211149350860915 -1.4862302804239584 -0.79451863433792569 -0.66358160212370154 -0.62763940154400943 -0.60845204635741768 -0.31889999026730748 -0.66729289578123763 -0.62030230123084673 -0.42186883134635039 9.1776111027228498E-003 7.6137160987830368E-002 0.12151610391506774 0.15278494844007434 0.26362702315199887 0.27979228212925644 0.35843015901867625 0.38765686901536878 0.42838796841130083 0.46415970180302751 0.51591312476196372 0.56306329073548000 0.60234270072311946 0.65382537546221864 0.71763789189607963 0.76661393840697079 0.80063513500976513 0.85200689418170994 0.87814098287600073 0.90965245075585210 0.97167905698415524 1.1010096969945418 1.1186385302942119 1.1345733494186614 1.2827586351546978 1.3573980100215453 1.4523934545417945 1.5252483342110583 1.6402979198141923 1.7721211188534507 1.8365234335097373 1.9007863671153142 1.9956369855352165 2.2049072626505510 2.2695843584935678 2.3282037976488481 2.3974837148275294 2.4432771272004228 2.4598112211006118 2.5232979390520227 2.6871231636370339 2.7366501372430680 2.8199349677651542 2.8935473171096837 2.9122830171387784 3.1059121545857766 3.1395827975388571 3.2246741016740845 3.2927061210180026 3.3195952182288977 3.3448135058799209 3.4511805875791390 3.5350130125815173 3.6117103304457268 3.7823772407966940 3.8760222936019852 3.9743957114770372 4.0398617057646975 4.0709758728829346 4.6063768816538602 4.6458979330768004 4.8109568626327999 4.9182152127815133 5.0309384555516266 5.1084442171067543 5.5094904167525156 5.5368295568231440 5.6051793975568049 5.9266587389826242 5.9375937461165593 6.3202901728329026 6.7424217727218805 6.7752188969472575 6.7982919508326578 6.8411761723476676 6.9648755606978874 7.0872177416976747 7.2579759799777550 7.2995128630851029 7.4619848792418972 7.5234655787580067 7.9601982811151100 7.9951895324962807 9.0339771518654697 9.1803465152430324 9.3927555671329070 9.7860685988591705 10.166744603645643 14.313849158000149 14.757236285794901 0.10334269473175303 0.13539793763689448 0.16938394041796223 0.38708390768123058 0.43398213452876033 0.44947978263172894 0.55853460136804300 0.57685858546076485 0.71635621456322096 0.75195752595709908 0.82982232896626873 0.88207068323132343 0.92805680015016656 0.98894871545961804 1.0607413556856851 1.2203225291458193 1.2712813055856433 1.4704962428953625 1.5046697346711371 1.6980250450092778 1.8082203986177585 1.8661275573259040 2.1797308354474998 2.2535756716610424 2.3261352732960163 2.3794958397604051 2.4812626211872226 2.5039609599024972 2.6787191093056011 2.8031785906321920 2.9069715677211931 2.9342174962616570 3.1285351791520339 3.1340459506856688 3.2008415832753130 3.2715993690825291 3.3507432408033324 3.3590745246002784 3.5494864299156319 3.7276164680730908 3.8514754332076118 3.9434787854002451 4.0883852008267336 4.5814998507793412 4.6562573805461600 4.8401029294902207 5.2835411832448589 5.5065665554642109 5.5167071436386479 5.5490146063360868 5.9139574555823984 5.9388330498739927 6.7424690845753386 6.7707756911233865 6.7718028914648807 6.8223771467099672 6.9904844502832644 7.2627121695202295 7.2933899147345231 7.4857185822255561 8.2067636708319860 9.0745627160986775 9.1590366203025990 9.6068786973715508 10.239622476091048 15.143364536350907 0.10280670533464137 0.13285149935689800 0.19129878313574267 0.28136834754928192 0.42663425526131094 0.47897607898404149 0.53356982618247650 0.65341023390401209 0.69020728841424495 0.76144057712343793 0.82071683680711971 0.88213294940154119 0.92134772460008130 0.93754974393304324 1.0976498292717698 1.1597389458939158 1.2950365560360539 1.4293512344567927 1.5095783211516542 1.7683165439174919 1.8546096007042905 1.8916901719341597 2.1057488417417072 2.2374389785853110 2.3318028947750538 2.4027886836462868 2.4609851172745287 2.5260130259753790 2.7727215542963424 2.8517427413940362 2.8968774745085413 2.9270841873228655 3.0077767781461939 3.1160863944593267 3.1745078753355793 3.2504858772637895 3.3516278664727377 3.4443413813161090 3.5788519357199000 3.7182926049015883 3.8607844088623438 4.0477936961131427 4.1087933611412719 4.6171023210274065 4.6737961613499390 4.9324050105950752 5.0534490265653629 5.5088840974764208 5.5369546191537555 5.8378699100458347 5.9298487426599156 6.0216084770443876 6.7441162848815344 6.7670632898529757 6.7809750953959114 6.8818296758741111 7.0070564932077160 7.2676049210882967 7.3140194773750400 7.5008186049899672 7.9661967091473045 9.0244759744854974 9.2780951654178914 9.7779215578942473 10.028576401951677 14.354062097539604 0.11783636938954448 0.21973359247673047 0.41795564962863391 0.48556875970772467 0.61719479454067905 0.83518156579501768 0.85537704328651376 0.88818909860890460 1.0021578338753963 1.1431111445614235 1.4513620710551802 1.7639877078620692 1.7965765644683347 1.8725388338023807 2.2818218420961744 2.3045287295039554 2.4003121789430759 2.4789575931460885 2.7036754262106895 2.8853952572051651 2.9326111088513662 3.1316341122822005 3.2167095407352049 3.2785808986238938 3.3120563254962305 3.3594615519090443 3.5008254856048397 3.8593307545505371 4.0697713175110168 4.6521637869508048 4.6668471300032408 5.5086733351039223 5.5375959467452729 5.7867330350655539 5.9138423223518934 5.9249164429978061 6.7294733877296320 6.7451314732434122 6.7677627088250700 7.0067802915223734 7.2660177261145122 7.2935869124005057 9.0273740426967919 9.1418808849790345 9.6461119279672545 + @CHECKOUT-I, Total execution time (CPU/WALL): 579.59/ 123.19 seconds. +--executable xvtran finished with status 0 in 123.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.336582259344 a.u. + E2(AA) = -0.318733249014 a.u. + E2(AB) = -1.488095354431 a.u. + E2(TOT) = -2.125561852459 a.u. + Total MP2 energy = -1715.462144111802 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09019 [ 21 21 183 183]-0.07425 [ 24 21 247 183] 0.07002 +[ 21 24 183 247] 0.07002 [ 24 15 247 116]-0.06606 [ 15 24 116 247]-0.06606 +[ 15 15 116 116]-0.06236 [ 21 15 183 116] 0.05726 [ 15 21 116 183] 0.05726 +[ 21 9 183 28]-0.04652 [ 9 21 28 183]-0.04652 [ 24 9 247 28] 0.04603 +[ 9 24 28 247] 0.04603 [ 15 9 116 28] 0.03875 [ 9 15 28 116] 0.03875 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7192574388. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.62/ 26.80 seconds. +--executable xintprc finished with status 0 in 27.05 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.125561852459 a.u. + The total correlation energy is -1.679177390830 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13044962E+00. + Largest element of DIIS residual : -0.13044962E+00. + The total correlation energy is -2.082172541144 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17221872E+00. + Largest element of DIIS residual : 0.36548834E-01. + The total correlation energy is -1.912891558276 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.47405551E-01. + Largest element of DIIS residual : -0.13579296E-01. + The total correlation energy is -1.909682263763 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16098465E-01. + Largest element of DIIS residual : -0.90323856E-02. + The total correlation energy is -1.933496182898 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.62680198E-02. + Largest element of DIIS residual : -0.50652403E-02. + The total correlation energy is -1.934805191487 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.36504194E-02. + Largest element of DIIS residual : -0.23861307E-02. + The total correlation energy is -1.934043614622 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.53547152E-02. + Largest element of DIIS residual : -0.29918888E-02. + The total correlation energy is -1.934991237693 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.17629935E-02. + Largest element of DIIS residual : -0.12900342E-02. + The total correlation energy is -1.935202464182 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.22110123E-02. + Largest element of DIIS residual : -0.11396170E-02. + The total correlation energy is -1.934844932332 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.16587391E-02. + Largest element of DIIS residual : -0.87641149E-03. + The total correlation energy is -1.934953274926 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.11015501E-02. + Largest element of DIIS residual : -0.60982512E-03. + The total correlation energy is -1.934942798979 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.83045150E-03. + Largest element of DIIS residual : -0.31362127E-03. + The total correlation energy is -1.934868386447 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.54694868E-03. + Largest element of DIIS residual : -0.27008509E-03. + The total correlation energy is -1.934937716749 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.18944306E-03. + Largest element of DIIS residual : 0.16170688E-03. + The total correlation energy is -1.934912101058 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.27758178E-03. + Largest element of DIIS residual : 0.13289004E-03. + The total correlation energy is -1.934889198677 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.11085924E-03. + Largest element of DIIS residual : 0.11448674E-03. + The total correlation energy is -1.934937670064 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.95810622E-04. + Largest element of DIIS residual : 0.74175449E-04. + The total correlation energy is -1.934926722806 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64846004E-04. + Largest element of DIIS residual : 0.57162953E-04. + The total correlation energy is -1.934927630998 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.45645527E-04. + Largest element of DIIS residual : 0.15269828E-04. + The total correlation energy is -1.934929973962 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.19215390E-04. + Largest element of DIIS residual : 0.17635904E-04. + The total correlation energy is -1.934924632177 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.12037664E-04. + Largest element of DIIS residual : -0.82408711E-05. + The total correlation energy is -1.934922757247 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.11807658E-04. + Largest element of DIIS residual : 0.35537785E-05. + The total correlation energy is -1.934924800777 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.66964421E-05. + Largest element of DIIS residual : 0.38030261E-05. + The total correlation energy is -1.934921729297 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.36526343E-05. + Largest element of DIIS residual : 0.15670384E-05. + The total correlation energy is -1.934922128666 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.49026738E-05. + Largest element of DIIS residual : 0.19448669E-05. + The total correlation energy is -1.934921655530 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.30219982E-05. + Largest element of DIIS residual : 0.16949616E-05. + The total correlation energy is -1.934921329098 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.11061566E-05. + Largest element of DIIS residual : 0.86082147E-06. + The total correlation energy is -1.934921268569 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.15492606E-05. + Largest element of DIIS residual : 0.91104580E-06. + The total correlation energy is -1.934921578901 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.77725517E-06. + Largest element of DIIS residual : 0.54983529E-06. + The total correlation energy is -1.934921278578 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.40134412E-06. + Largest element of DIIS residual : -0.30476327E-06. + The total correlation energy is -1.934921477549 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.47921764E-06. + Largest element of DIIS residual : -0.16487124E-06. + The total correlation energy is -1.934921424379 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.16524108E-06. + Largest element of DIIS residual : 0.89530312E-07. + The total correlation energy is -1.934921481184 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.82100271E-07. + Largest element of DIIS residual : 0.62735045E-07. + The total correlation energy is -1.934921493675 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.69388255E-07. + Largest element of DIIS residual : 0.26434327E-07. + The total correlation energy is -1.934921526672 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.36016058E-07. + Largest element of DIIS residual : 0.24011339E-07. + The total correlation energy is -1.934921511085 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.24624437E-07. + Largest element of DIIS residual : -0.18065137E-07. + The total correlation energy is -1.934921529474 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : -0.13779363E-07. + Largest element of DIIS residual : 0.80748126E-08. + The total correlation energy is -1.934921521646 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : -0.13079122E-07. + Largest element of DIIS residual : -0.63607988E-08. + The total correlation energy is -1.934921524930 a.u. + Convergence information after 39 iterations: + Largest element of residual vector : -0.48952855E-08. + Largest element of DIIS residual : -0.29775523E-08. + Amplitude equations converged in 39iterations. + The total correlation energy is -1.934921523729 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.10472 [ 8 32 ] 0.10421 [ 8 29 ]-0.10192 +[ 9 25 ]-0.09047 [ 24 247 ]-0.06950 [ 9 28 ] 0.06645 +[ 22 247 ]-0.04730 [ 12 116 ]-0.04359 [ 21 183 ] 0.04283 +[ 8 34 ] 0.04230 [ 9 27 ] 0.04065 [ 9 26 ] 0.04001 +[ 18 182 ]-0.03922 [ 7 28 ]-0.03700 [ 19 183 ]-0.03635 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2997754099. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06494 [ 15 15 116 116]-0.04824 [ 21 21 183 183]-0.04752 +[ 24 15 247 116]-0.04046 [ 15 24 116 247]-0.04046 [ 24 21 247 183] 0.03816 +[ 21 24 183 247] 0.03816 [ 21 15 183 116] 0.03258 [ 15 21 116 183] 0.03258 +[ 9 9 25 25]-0.03129 [ 24 8 247 32]-0.02948 [ 8 24 32 247]-0.02948 +[ 21 9 183 28]-0.02924 [ 9 21 28 183]-0.02924 [ 24 8 247 29] 0.02887 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6904539977. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.125561852459 -1715.462144111802 DIIS + 1 -1.679177390830 -1715.015759650174 DIIS + 2 -2.082172541144 -1715.418754800488 DIIS + 3 -1.912891558276 -1715.249473817620 DIIS + 4 -1.909682263763 -1715.246264523107 DIIS + 5 -1.933496182898 -1715.270078442242 DIIS + 6 -1.934805191487 -1715.271387450830 DIIS + 7 -1.934043614622 -1715.270625873966 DIIS + 8 -1.934991237693 -1715.271573497037 DIIS + 9 -1.935202464182 -1715.271784723526 DIIS + 10 -1.934844932332 -1715.271427191676 DIIS + 11 -1.934953274926 -1715.271535534270 DIIS + 12 -1.934942798979 -1715.271525058323 DIIS + 13 -1.934868386447 -1715.271450645790 DIIS + 14 -1.934937716749 -1715.271519976092 DIIS + 15 -1.934912101058 -1715.271494360402 DIIS + 16 -1.934889198677 -1715.271471458020 DIIS + 17 -1.934937670064 -1715.271519929408 DIIS + 18 -1.934926722806 -1715.271508982150 DIIS + 19 -1.934927630998 -1715.271509890341 DIIS + 20 -1.934929973962 -1715.271512233306 DIIS + 21 -1.934924632177 -1715.271506891521 DIIS + 22 -1.934922757247 -1715.271505016591 DIIS + 23 -1.934924800777 -1715.271507060120 DIIS + 24 -1.934921729297 -1715.271503988641 DIIS + 25 -1.934922128666 -1715.271504388010 DIIS + 26 -1.934921655530 -1715.271503914874 DIIS + 27 -1.934921329098 -1715.271503588442 DIIS + 28 -1.934921268569 -1715.271503527913 DIIS + 29 -1.934921578901 -1715.271503838244 DIIS + 30 -1.934921278578 -1715.271503537922 DIIS + 31 -1.934921477549 -1715.271503736893 DIIS + 32 -1.934921424379 -1715.271503683723 DIIS + 33 -1.934921481184 -1715.271503740528 DIIS + 34 -1.934921493675 -1715.271503753019 DIIS + 35 -1.934921526672 -1715.271503786016 DIIS + 36 -1.934921511085 -1715.271503770428 DIIS + 37 -1.934921529474 -1715.271503788818 DIIS + 38 -1.934921521646 -1715.271503780990 DIIS + 39 -1.934921523729 -1715.271503783073 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.271503783073 + E(CCSD + T(CCSD)) = -1715.446723004361 + E(CCSD(T)) = -1715.407853865250 + @CHECKOUT-I, Total execution time (CPU/WALL): 156884.56/ 5183.10 seconds. +--executable xvcc finished with status 0 in 5183.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.10511062E+00. + Largest element of DIIS residual : 0.10511062E+00. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11589164E+00. + Largest element of DIIS residual : -0.11843330E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.20931872E-01. + Largest element of DIIS residual : 0.12627312E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10585069E-01. + Largest element of DIIS residual : 0.75948187E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.94963430E-02. + Largest element of DIIS residual : 0.81413747E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.65746998E-02. + Largest element of DIIS residual : 0.49108866E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.57759318E-02. + Largest element of DIIS residual : 0.35575213E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.30255197E-02. + Largest element of DIIS residual : 0.16946516E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18158240E-02. + Largest element of DIIS residual : 0.86648650E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.75851248E-03. + Largest element of DIIS residual : -0.46193146E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.41650439E-03. + Largest element of DIIS residual : -0.34844589E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.28914607E-03. + Largest element of DIIS residual : -0.24667350E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.20714332E-03. + Largest element of DIIS residual : -0.18039470E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.14867172E-03. + Largest element of DIIS residual : -0.11250956E-03. + Convergence information after 15 iterations: + Largest element of residual vector : -0.10298815E-03. + Largest element of DIIS residual : 0.90652669E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10592310E-03. + Largest element of DIIS residual : 0.10908582E-03. + Convergence information after 17 iterations: + Largest element of residual vector : 0.84504499E-04. + Largest element of DIIS residual : 0.68819716E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.92359674E-04. + Largest element of DIIS residual : 0.66904785E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.68404767E-04. + Largest element of DIIS residual : 0.40086646E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.49525560E-04. + Largest element of DIIS residual : 0.17833674E-04. + Convergence information after 21 iterations: + Largest element of residual vector : 0.27978159E-04. + Largest element of DIIS residual : 0.11621572E-04. + Convergence information after 22 iterations: + Largest element of residual vector : 0.68915897E-05. + Largest element of DIIS residual : 0.45214099E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.71124519E-05. + Largest element of DIIS residual : 0.38958657E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.21967220E-05. + Largest element of DIIS residual : 0.21719983E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.38038402E-05. + Largest element of DIIS residual : 0.19679967E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.23497931E-05. + Largest element of DIIS residual : -0.16693447E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.22937224E-05. + Largest element of DIIS residual : -0.12474866E-05. + Convergence information after 28 iterations: + Largest element of residual vector : 0.14322431E-05. + Largest element of DIIS residual : -0.54402327E-06. + Convergence information after 29 iterations: + Largest element of residual vector : -0.49845459E-06. + Largest element of DIIS residual : -0.36123710E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.29529799E-06. + Largest element of DIIS residual : -0.14044887E-06. + Convergence information after 31 iterations: + Largest element of residual vector : -0.12414770E-06. + Largest element of DIIS residual : -0.12177085E-06. + Convergence information after 32 iterations: + Largest element of residual vector : -0.10637824E-06. + Largest element of DIIS residual : 0.71451009E-07. + Convergence information after 33 iterations: + Largest element of residual vector : -0.61145184E-07. + Largest element of DIIS residual : -0.57471664E-07. + Convergence information after 34 iterations: + Largest element of residual vector : -0.50203841E-07. + Largest element of DIIS residual : -0.41883844E-07. + Convergence information after 35 iterations: + Largest element of residual vector : -0.37042053E-07. + Largest element of DIIS residual : -0.29959262E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.26341852E-07. + Largest element of DIIS residual : 0.13943004E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.14312674E-07. + Largest element of DIIS residual : -0.65553319E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9708.27/ 468.15 seconds. +--executable xlambda finished with status 0 in 468.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.020 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.336582259343686 0.0000000000D+00 + + + calling reload -8956945946685 -8956945946993 -8956945838907 -8956945744043 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000583 + E(SCF)= -1713.336582259343686 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.2978369882 -7110.2756238778 A1 A1 (1) + 2 2 -31.8672491971 -867.1519358066 A1 A1 (1) + 3 109 -27.3577951260 -744.4434521521 B1 B1 (2) + 4 185 -27.3477026213 -744.1688211381 B2 B2 (3) + 5 3 -27.3340253518 -743.7966437130 A1 A1 (1) + 6 110 -20.6770425137 -562.6509314174 E B1 (2) + 7 4 -20.6770421825 -562.6509224063 E A1 (1) + 8 186 -20.6441542629 -561.7559966159 E B2 (3) + 9 5 -20.6441541824 -561.7559944267 E A1 (1) + 10 111 -11.3893330519 -309.9195083464 E B1 (2) + 11 6 -11.3893320174 -309.9194801959 E A1 (1) + 12 187 -11.3722034111 -309.4533871231 E B2 (3) + 13 7 -11.3722020138 -309.4533491006 E A1 (1) + 14 8 -4.0689837854 -110.7226778318 A1 A1 (1) + 15 112 -2.6627961780 -72.4583677143 B1 B1 (2) + 16 188 -2.6568421917 -72.2963515104 B2 B2 (3) + 17 9 -2.6371488637 -71.7604688131 A1 A1 (1) + 18 10 -1.5294395765 -41.6181667043 A1 A1 (1) + 19 113 -1.5293505661 -41.6157446082 B1 B1 (2) + 20 11 -1.4863613316 -40.4459480640 A1 A1 (1) + 21 189 -1.4862302804 -40.4423819813 B2 B2 (3) + 22 12 -0.8396469532 -22.8479551654 A1 A1 (1) + 23 114 -0.8204781112 -22.3263444556 B1 B1 (2) + 24 13 -0.7973563688 -21.6971698567 A1 A1 (1) + 25 190 -0.7945186343 -21.6199511774 B2 B2 (3) + 26 14 -0.7075483202 -19.2533686161 A1 A1 (1) + 27 261 -0.6672928958 -18.1579628272 A2 A2 (4) + 28 191 -0.6635816021 -18.0569733926 B2 B2 (3) + 29 115 -0.6592265795 -17.9384672013 B1 B1 (2) + 30 15 -0.6534765371 -17.7820005941 A1 A1 (1) + 31 116 -0.6477188244 -17.6253252660 B1 B1 (2) + 32 192 -0.6276394015 -17.0789363924 B2 B2 (3) + 33 16 -0.6262595464 -17.0413886252 A1 A1 (1) + 34 262 -0.6203023012 -16.8792837427 A2 A2 (4) + 35 193 -0.6084520464 -16.5568219139 B2 B2 (3) + 36 117 -0.5991740551 -16.3043549361 B1 B1 (2) + 37 17 -0.5956807191 -16.2092964328 A1 A1 (1) + 38 263 -0.4218688313 -11.4796345143 A2 A2 (4) + 39 118 -0.4121114935 -11.2141238534 B1 B1 (2) + 40 18 -0.3597799954 -9.7901113950 A1 A1 (1) + 41 194 -0.3188999903 -8.6777099014 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0091776111 0.2497354944 A1 A1 (1) + 43 20 0.0761371610 2.0717974786 A1 A1 (1) + 44 195 0.1028067053 2.7975126750 B2 B2 (3) + 45 119 0.1033426947 2.8120976879 B1 B1 (2) + 46 264 0.1178363694 3.2064906259 A2 A2 (4) + 47 21 0.1215161039 3.3066212929 A1 A1 (1) + 48 196 0.1328514994 3.6150730843 B2 B2 (3) + 49 120 0.1353979376 3.6843651926 B1 B1 (2) + 50 22 0.1527849484 4.1574898098 A1 A1 (1) + 51 121 0.1693839404 4.6091713445 B1 B1 (2) + 52 197 0.1912987831 5.2055045319 B2 B2 (3) + 53 265 0.2197335925 5.9792550307 A2 A2 (4) + 54 23 0.2636270232 7.1736560016 A1 A1 (1) + 55 24 0.2797922821 7.6135350614 A1 A1 (1) + 56 198 0.2813683475 7.6564219818 B2 B2 (3) + 57 25 0.3584301590 9.7533804792 A1 A1 (1) + 58 122 0.3870839077 10.5330886199 B1 B1 (2) + 59 26 0.3876568690 10.5486796904 A1 A1 (1) + 60 266 0.4179556496 11.3731514262 A2 A2 (4) + 61 199 0.4266342553 11.6093082915 B2 B2 (3) + 62 27 0.4283879684 11.6570292524 A1 A1 (1) + 63 123 0.4339821345 11.8092542514 B1 B1 (2) + 64 124 0.4494797826 12.2309666957 B1 B1 (2) + 65 28 0.4641597018 12.6304276046 A1 A1 (1) + 66 200 0.4789760790 13.0336017247 B2 B2 (3) + 67 267 0.4855687597 13.2129976875 A2 A2 (4) + 68 29 0.5159131248 14.0387098390 A1 A1 (1) + 69 201 0.5335698262 14.5191731109 B2 B2 (3) + 70 125 0.5585346014 15.1984991800 B1 B1 (2) + 71 30 0.5630632907 15.3217310827 A1 A1 (1) + 72 126 0.5768585855 15.6971201366 B1 B1 (2) + 73 31 0.6023427007 16.3905781676 A1 A1 (1) + 74 268 0.6171947945 16.7947241867 A2 A2 (4) + 75 202 0.6534102339 17.7801963922 B2 B2 (3) + 76 32 0.6538253755 17.7914929684 A1 A1 (1) + 77 203 0.6902072884 18.7814951505 B2 B2 (3) + 78 127 0.7163562146 19.4930436055 B1 B1 (2) + 79 33 0.7176378919 19.5279198188 A1 A1 (1) + 80 128 0.7519575260 20.4618045393 B1 B1 (2) + 81 204 0.7614405771 20.7198514804 B2 B2 (3) + 82 34 0.7666139384 20.8606257978 A1 A1 (1) + 83 35 0.8006351350 21.7863896223 A1 A1 (1) + 84 205 0.8207168368 22.3328405092 B2 B2 (3) + 85 129 0.8298223290 22.5806135474 B1 B1 (2) + 86 269 0.8351815658 22.7264457955 A2 A2 (4) + 87 36 0.8520068942 23.1842862570 A1 A1 (1) + 88 270 0.8553770433 23.2759926764 A2 A2 (4) + 89 37 0.8781409829 23.8954309643 A1 A1 (1) + 90 130 0.8820706832 24.0023635473 B1 B1 (2) + 91 206 0.8821329494 24.0040578959 B2 B2 (3) + 92 271 0.8881890986 24.1688540939 A2 A2 (4) + 93 38 0.9096524508 24.7529015983 A1 A1 (1) + 94 207 0.9213477246 25.0711461788 B2 B2 (3) + 95 131 0.9280568002 25.2537094059 B1 B1 (2) + 96 208 0.9375497439 25.5120255387 B2 B2 (3) + 97 39 0.9716790570 26.4407313613 A1 A1 (1) + 98 132 0.9889487155 26.9106626593 B1 B1 (2) + 99 272 1.0021578339 27.2701010449 A2 A2 (4) + 100 133 1.0607413557 28.8642397178 B1 B1 (2) + 101 209 1.0976498293 29.8685703433 B2 B2 (3) + 102 40 1.1010096970 29.9599969920 A1 A1 (1) + 103 41 1.1186385303 30.4397019338 A1 A1 (1) + 104 42 1.1345733494 30.8733104065 A1 A1 (1) + 105 273 1.1431111446 31.1056356235 A2 A2 (4) + 106 210 1.1597389459 31.5581011006 B2 B2 (3) + 107 134 1.2203225291 33.2066642122 B1 B1 (2) + 108 135 1.2712813056 34.5933230155 B1 B1 (2) + 109 43 1.2827586352 34.9056370309 A1 A1 (1) + 110 211 1.2950365560 35.2397362433 B2 B2 (3) + 111 44 1.3573980100 36.9366776771 A1 A1 (1) + 112 212 1.4293512345 38.8946244541 B2 B2 (3) + 113 274 1.4513620711 39.4935697677 A2 A2 (4) + 114 45 1.4523934545 39.5216351392 A1 A1 (1) + 115 136 1.4704962429 40.0142370537 B1 B1 (2) + 116 137 1.5046697347 40.9441450405 B1 B1 (2) + 117 213 1.5095783212 41.0777144692 B2 B2 (3) + 118 46 1.5252483342 41.5041172024 A1 A1 (1) + 119 47 1.6402979198 44.6347755863 A1 A1 (1) + 120 138 1.6980250450 46.2056105225 B1 B1 (2) + 121 275 1.7639877079 48.0005458315 A2 A2 (4) + 122 214 1.7683165439 48.1183394491 B2 B2 (3) + 123 48 1.7721211189 48.2218671964 A1 A1 (1) + 124 276 1.7965765645 48.8873337032 A2 A2 (4) + 125 139 1.8082203986 49.2041785385 B1 B1 (2) + 126 49 1.8365234335 49.9743432723 A1 A1 (1) + 127 215 1.8546096007 50.4664929021 B2 B2 (3) + 128 140 1.8661275573 50.7799124357 B1 B1 (2) + 129 277 1.8725388338 50.9543721380 A2 A2 (4) + 130 216 1.8916901719 51.4755065425 B2 B2 (3) + 131 50 1.9007863671 51.7230265971 A1 A1 (1) + 132 51 1.9956369855 54.3040431406 A1 A1 (1) + 133 217 2.1057488417 57.3003390767 B2 B2 (3) + 134 141 2.1797308354 59.3134914722 B1 B1 (2) + 135 52 2.2049072627 59.9985768854 A1 A1 (1) + 136 218 2.2374389786 60.8838098804 B2 B2 (3) + 137 142 2.2535756717 61.3229116225 B1 B1 (2) + 138 53 2.2695843585 61.7585301376 A1 A1 (1) + 139 278 2.2818218421 62.0915289958 A2 A2 (4) + 140 279 2.3045287295 62.7094148148 A2 A2 (4) + 141 143 2.3261352733 63.2973587619 B1 B1 (2) + 142 54 2.3282037976 63.3536461712 A1 A1 (1) + 143 219 2.3318028948 63.4515825830 B2 B2 (3) + 144 144 2.3794958398 64.7493735944 B1 B1 (2) + 145 55 2.3974837148 65.2388485594 A1 A1 (1) + 146 280 2.4003121789 65.3158149809 A2 A2 (4) + 147 220 2.4027886836 65.3832040999 B2 B2 (3) + 148 56 2.4432771272 66.4849506607 A1 A1 (1) + 149 57 2.4598112211 66.9348662290 A1 A1 (1) + 150 221 2.4609851173 66.9668095679 B2 B2 (3) + 151 281 2.4789575931 67.4558654994 A2 A2 (4) + 152 145 2.4812626212 67.5185885012 B1 B1 (2) + 153 146 2.5039609599 68.1362416985 B1 B1 (2) + 154 58 2.5232979391 68.6624276520 A1 A1 (1) + 155 222 2.5260130260 68.7363089232 B2 B2 (3) + 156 147 2.6787191093 72.8916527042 B1 B1 (2) + 157 59 2.6871231636 73.1203386487 A1 A1 (1) + 158 282 2.7036754262 73.5707486118 A2 A2 (4) + 159 60 2.7366501372 74.4680361162 A1 A1 (1) + 160 223 2.7727215543 75.4495892754 B2 B2 (3) + 161 148 2.8031785906 76.2783673684 B1 B1 (2) + 162 61 2.8199349678 76.7343315709 A1 A1 (1) + 163 224 2.8517427414 77.5998650942 B2 B2 (3) + 164 283 2.8853952572 78.5155966044 A2 A2 (4) + 165 62 2.8935473171 78.7374254319 A1 A1 (1) + 166 225 2.8968774745 78.8280436217 B2 B2 (3) + 167 149 2.9069715677 79.1027178622 B1 B1 (2) + 168 63 2.9122830171 79.2472497487 A1 A1 (1) + 169 226 2.9270841873 79.6500100653 B2 B2 (3) + 170 284 2.9326111089 79.8004052461 A2 A2 (4) + 171 150 2.9342174963 79.8441172698 B1 B1 (2) + 172 227 3.0077767781 81.8457670918 B2 B2 (3) + 173 64 3.1059121546 84.5161664452 A1 A1 (1) + 174 228 3.1160863945 84.7930215872 B2 B2 (3) + 175 151 3.1285351792 85.1317702403 B1 B1 (2) + 176 285 3.1316341123 85.2160964978 A2 A2 (4) + 177 152 3.1340459507 85.2817259573 B1 B1 (2) + 178 65 3.1395827975 85.4323912199 A1 A1 (1) + 179 229 3.1745078753 86.3827509021 B2 B2 (3) + 180 153 3.2008415833 87.0993275252 B1 B1 (2) + 181 286 3.2167095407 87.5311165994 A2 A2 (4) + 182 66 3.2246741017 87.7478433207 A1 A1 (1) + 183 230 3.2504858773 88.4502174425 B2 B2 (3) + 184 154 3.2715993691 89.0247447633 B1 B1 (2) + 185 287 3.2785808986 89.2147218404 A2 A2 (4) + 186 67 3.2927061210 89.5990886825 A1 A1 (1) + 187 288 3.3120563255 90.1256345155 A2 A2 (4) + 188 68 3.3195952182 90.3307782160 A1 A1 (1) + 189 69 3.3448135059 91.0170027100 A1 A1 (1) + 190 155 3.3507432408 91.1783590005 B1 B1 (2) + 191 231 3.3516278665 91.2024308887 B2 B2 (3) + 192 156 3.3590745246 91.4050647581 B1 B1 (2) + 193 289 3.3594615519 91.4155963066 A2 A2 (4) + 194 232 3.4443413813 93.7252938875 B2 B2 (3) + 195 70 3.4511805876 93.9113981513 A1 A1 (1) + 196 290 3.5008254856 95.2623045053 A2 A2 (4) + 197 71 3.5350130126 96.1925944093 A1 A1 (1) + 198 157 3.5494864299 96.5864361175 B1 B1 (2) + 199 233 3.5788519357 97.3855121547 B2 B2 (3) + 200 72 3.6117103304 98.2796345315 A1 A1 (1) + 201 234 3.7182926049 101.1798856654 B2 B2 (3) + 202 158 3.7276164681 101.4336008809 B1 B1 (2) + 203 73 3.7823772408 102.9237172628 A1 A1 (1) + 204 159 3.8514754332 104.8039746687 B1 B1 (2) + 205 291 3.8593307546 105.0177288295 A2 A2 (4) + 206 235 3.8607844089 105.0572847743 B2 B2 (3) + 207 74 3.8760222936 105.4719286982 A1 A1 (1) + 208 160 3.9434787854 107.3075131593 B1 B1 (2) + 209 75 3.9743957115 108.1488054883 A1 A1 (1) + 210 76 4.0398617058 109.9302257585 A1 A1 (1) + 211 236 4.0477936961 110.1460661890 B2 B2 (3) + 212 292 4.0697713175 110.7441076711 A2 A2 (4) + 213 77 4.0709758729 110.7768852892 A1 A1 (1) + 214 161 4.0883852008 111.2506171866 B1 B1 (2) + 215 237 4.1087933611 111.8059514614 B2 B2 (3) + 216 162 4.5814998508 124.6689489866 B1 B1 (2) + 217 78 4.6063768817 125.3458874116 A1 A1 (1) + 218 238 4.6171023210 125.6377414545 B2 B2 (3) + 219 79 4.6458979331 126.4213098942 A1 A1 (1) + 220 293 4.6521637870 126.5918124463 A2 A2 (4) + 221 163 4.6562573805 126.7032047911 B1 B1 (2) + 222 294 4.6668471300 126.9913665237 A2 A2 (4) + 223 239 4.6737961613 127.1804592799 B2 B2 (3) + 224 80 4.8109568626 130.9127917100 A1 A1 (1) + 225 164 4.8401029295 131.7058965098 B1 B1 (2) + 226 81 4.9182152128 133.8314397987 A1 A1 (1) + 227 240 4.9324050106 134.2175638274 B2 B2 (3) + 228 82 5.0309384556 136.8987951758 A1 A1 (1) + 229 241 5.0534490266 137.5113389542 B2 B2 (3) + 230 83 5.1084442171 139.0078341692 A1 A1 (1) + 231 165 5.2835411832 143.7724648470 B1 B1 (2) + 232 166 5.5065665555 149.8412937584 B1 B1 (2) + 233 295 5.5086733351 149.8986221469 A2 A2 (4) + 234 242 5.5088840975 149.9043572826 B2 B2 (3) + 235 84 5.5094904168 149.9208560689 A1 A1 (1) + 236 167 5.5167071436 150.1172331911 B1 B1 (2) + 237 85 5.5368295568 150.6647918912 A1 A1 (1) + 238 243 5.5369546192 150.6681950102 B2 B2 (3) + 239 296 5.5375959467 150.6856464212 A2 A2 (4) + 240 168 5.5490146063 150.9963639452 B1 B1 (2) + 241 86 5.6051793976 152.5246856127 A1 A1 (1) + 242 297 5.7867330351 157.4650112506 A2 A2 (4) + 243 244 5.8378699100 158.8565163616 B2 B2 (3) + 244 298 5.9138423224 160.9238308007 A2 A2 (4) + 245 169 5.9139574556 160.9269637351 B1 B1 (2) + 246 299 5.9249164430 161.2251729434 A2 A2 (4) + 247 87 5.9266587390 161.2725832274 A1 A1 (1) + 248 245 5.9298487427 161.3593876405 B2 B2 (3) + 249 88 5.9375937461 161.5701398990 A1 A1 (1) + 250 170 5.9388330499 161.6038630687 B1 B1 (2) + 251 246 6.0216084770 163.8562969535 B2 B2 (3) + 252 89 6.3202901728 171.9838390922 A1 A1 (1) + 253 300 6.7294733877 183.1182804336 A2 A2 (4) + 254 90 6.7424217727 183.4706239020 A1 A1 (1) + 255 171 6.7424690846 183.4719113230 B1 B1 (2) + 256 247 6.7441162849 183.5167339221 B2 B2 (3) + 257 301 6.7451314732 183.5443586018 A2 A2 (4) + 258 248 6.7670632899 184.1411536723 B2 B2 (3) + 259 302 6.7677627088 184.1601858301 A2 A2 (4) + 260 172 6.7707756911 184.2421732466 B1 B1 (2) + 261 173 6.7718028915 184.2701247889 B1 B1 (2) + 262 91 6.7752188969 184.3630790238 A1 A1 (1) + 263 249 6.7809750954 184.5197131467 B2 B2 (3) + 264 92 6.7982919508 184.9909287392 A1 A1 (1) + 265 174 6.8223771467 185.6463202385 B1 B1 (2) + 266 93 6.8411761723 186.1578677327 A1 A1 (1) + 267 250 6.8818296759 187.2641058037 B2 B2 (3) + 268 94 6.9648755607 189.5238992154 A1 A1 (1) + 269 175 6.9904844503 190.2207525284 B1 B1 (2) + 270 303 7.0067802915 190.6641849122 A2 A2 (4) + 271 251 7.0070564932 190.6717007421 B2 B2 (3) + 272 95 7.0872177417 192.8529992086 A1 A1 (1) + 273 96 7.2579759800 197.4995670992 A1 A1 (1) + 274 176 7.2627121695 197.6284453687 B1 B1 (2) + 275 304 7.2660177261 197.7183941365 A2 A2 (4) + 276 252 7.2676049211 197.7615839075 B2 B2 (3) + 277 177 7.2933899147 198.4632292555 B1 B1 (2) + 278 305 7.2935869124 198.4685898346 A2 A2 (4) + 279 97 7.2995128631 198.6298431506 A1 A1 (1) + 280 253 7.3140194774 199.0245881939 B2 B2 (3) + 281 98 7.4619848792 203.0509314741 A1 A1 (1) + 282 178 7.4857185822 203.6967583654 B1 B1 (2) + 283 254 7.5008186050 204.1076508742 B2 B2 (3) + 284 99 7.5234655788 204.7239063603 A1 A1 (1) + 285 100 7.9601982811 216.6080073674 A1 A1 (1) + 286 255 7.9661967091 216.7712328924 B2 B2 (3) + 287 101 7.9951895325 217.5601677244 A1 A1 (1) + 288 179 8.2067636708 223.3173927202 B1 B1 (2) + 289 256 9.0244759745 245.5684757258 B2 B2 (3) + 290 306 9.0273740427 245.6473361710 A2 A2 (4) + 291 102 9.0339771519 245.8270159063 A1 A1 (1) + 292 180 9.0745627161 246.9314052551 B1 B1 (2) + 293 307 9.1418808850 248.7632257583 A2 A2 (4) + 294 181 9.1590366203 249.2300570497 B1 B1 (2) + 295 103 9.1803465152 249.8099287711 A1 A1 (1) + 296 257 9.2780951654 252.4698047679 B2 B2 (3) + 297 104 9.3927555671 255.5898729197 A1 A1 (1) + 298 182 9.6068786974 261.4164595115 B1 B1 (2) + 299 308 9.6461119280 262.4840499912 A2 A2 (4) + 300 258 9.7779215579 266.0707723670 B2 B2 (3) + 301 105 9.7860685989 266.2924646223 A1 A1 (1) + 302 259 10.0285764020 272.8914374297 B2 B2 (3) + 303 106 10.1667446036 276.6511853397 A1 A1 (1) + 304 183 10.2396224761 278.6342930682 B1 B1 (2) + 305 107 14.3138491580 389.4996373681 A1 A1 (1) + 306 260 14.3540620975 390.5938870836 B2 B2 (3) + 307 108 14.7572362858 401.5648144972 A1 A1 (1) + 308 184 15.1433645364 412.0718983646 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.65/ 3.12 seconds. +--executable xvscf finished with status 0 in 3.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24820287 AO integrals were read. + 26581918 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52713145 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101886829 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82083768 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.2978370 1 155 2.2535757 2 + 2 -31.8672492 1 156 2.3261353 2 + 3 -27.3340254 1 157 2.3794958 2 + 4 -20.6770422 1 158 2.4812626 2 + 5 -20.6441542 1 159 2.5039610 2 + 6 -11.3893320 1 160 2.6787191 2 + 7 -11.3722020 1 161 2.8031786 2 + 8 -4.0689838 1 162 2.9069716 2 + 9 -2.6371489 1 163 2.9342175 2 + 10 -1.5294396 1 164 3.1285352 2 + 11 -1.4863613 1 165 3.1340460 2 + 12 -0.8396470 1 166 3.2008416 2 + 13 -0.7973564 1 167 3.2715994 2 + 14 -0.7075483 1 168 3.3507432 2 + 15 -0.6534765 1 169 3.3590745 2 + 16 -0.6262595 1 170 3.5494864 2 + 17 -0.5956807 1 171 3.7276165 2 + 18 -0.3597800 1 172 3.8514754 2 + 19 -27.3577951 2 173 3.9434788 2 + 20 -20.6770425 2 174 4.0883852 2 + 21 -11.3893331 2 175 4.5814999 2 + 22 -2.6627962 2 176 4.6562574 2 + 23 -1.5293506 2 177 4.8401029 2 + 24 -0.8204781 2 178 5.2835412 2 + 25 -0.6592266 2 179 5.5065666 2 + 26 -0.6477188 2 180 5.5167071 2 + 27 -0.5991741 2 181 5.5490146 2 + 28 -0.4121115 2 182 5.9139575 2 + 29 -27.3477026 3 183 5.9388330 2 + 30 -20.6441543 3 184 6.7424691 2 + 31 -11.3722034 3 185 6.7707757 2 + 32 -2.6568422 3 186 6.7718029 2 + 33 -1.4862303 3 187 6.8223771 2 + 34 -0.7945186 3 188 6.9904845 2 + 35 -0.6635816 3 189 7.2627122 2 + 36 -0.6276394 3 190 7.2933899 2 + 37 -0.6084520 3 191 7.4857186 2 + 38 -0.3189000 3 192 8.2067637 2 + 39 -0.6672929 4 193 9.0745627 2 + 40 -0.6203023 4 194 9.1590366 2 + 41 -0.4218688 4 195 9.6068787 2 + 42 0.0091776 1 196 10.2396225 2 + 43 0.0761372 1 197 15.1433645 2 + 44 0.1215161 1 198 0.1028067 3 + 45 0.1527849 1 199 0.1328515 3 + 46 0.2636270 1 200 0.1912988 3 + 47 0.2797923 1 201 0.2813683 3 + 48 0.3584302 1 202 0.4266343 3 + 49 0.3876569 1 203 0.4789761 3 + 50 0.4283880 1 204 0.5335698 3 + 51 0.4641597 1 205 0.6534102 3 + 52 0.5159131 1 206 0.6902073 3 + 53 0.5630633 1 207 0.7614406 3 + 54 0.6023427 1 208 0.8207168 3 + 55 0.6538254 1 209 0.8821329 3 + 56 0.7176379 1 210 0.9213477 3 + 57 0.7666139 1 211 0.9375497 3 + 58 0.8006351 1 212 1.0976498 3 + 59 0.8520069 1 213 1.1597389 3 + 60 0.8781410 1 214 1.2950366 3 + 61 0.9096525 1 215 1.4293512 3 + 62 0.9716791 1 216 1.5095783 3 + 63 1.1010097 1 217 1.7683165 3 + 64 1.1186385 1 218 1.8546096 3 + 65 1.1345733 1 219 1.8916902 3 + 66 1.2827586 1 220 2.1057488 3 + 67 1.3573980 1 221 2.2374390 3 + 68 1.4523935 1 222 2.3318029 3 + 69 1.5252483 1 223 2.4027887 3 + 70 1.6402979 1 224 2.4609851 3 + 71 1.7721211 1 225 2.5260130 3 + 72 1.8365234 1 226 2.7727216 3 + 73 1.9007864 1 227 2.8517427 3 + 74 1.9956370 1 228 2.8968775 3 + 75 2.2049073 1 229 2.9270842 3 + 76 2.2695844 1 230 3.0077768 3 + 77 2.3282038 1 231 3.1160864 3 + 78 2.3974837 1 232 3.1745079 3 + 79 2.4432771 1 233 3.2504859 3 + 80 2.4598112 1 234 3.3516279 3 + 81 2.5232979 1 235 3.4443414 3 + 82 2.6871232 1 236 3.5788519 3 + 83 2.7366501 1 237 3.7182926 3 + 84 2.8199350 1 238 3.8607844 3 + 85 2.8935473 1 239 4.0477937 3 + 86 2.9122830 1 240 4.1087934 3 + 87 3.1059122 1 241 4.6171023 3 + 88 3.1395828 1 242 4.6737962 3 + 89 3.2246741 1 243 4.9324050 3 + 90 3.2927061 1 244 5.0534490 3 + 91 3.3195952 1 245 5.5088841 3 + 92 3.3448135 1 246 5.5369546 3 + 93 3.4511806 1 247 5.8378699 3 + 94 3.5350130 1 248 5.9298487 3 + 95 3.6117103 1 249 6.0216085 3 + 96 3.7823772 1 250 6.7441163 3 + 97 3.8760223 1 251 6.7670633 3 + 98 3.9743957 1 252 6.7809751 3 + 99 4.0398617 1 253 6.8818297 3 + 100 4.0709759 1 254 7.0070565 3 + 101 4.6063769 1 255 7.2676049 3 + 102 4.6458979 1 256 7.3140195 3 + 103 4.8109569 1 257 7.5008186 3 + 104 4.9182152 1 258 7.9661967 3 + 105 5.0309385 1 259 9.0244760 3 + 106 5.1084442 1 260 9.2780952 3 + 107 5.5094904 1 261 9.7779216 3 + 108 5.5368296 1 262 10.0285764 3 + 109 5.6051794 1 263 14.3540621 3 + 110 5.9266587 1 264 0.1178364 4 + 111 5.9375937 1 265 0.2197336 4 + 112 6.3202902 1 266 0.4179556 4 + 113 6.7424218 1 267 0.4855688 4 + 114 6.7752189 1 268 0.6171948 4 + 115 6.7982920 1 269 0.8351816 4 + 116 6.8411762 1 270 0.8553770 4 + 117 6.9648756 1 271 0.8881891 4 + 118 7.0872177 1 272 1.0021578 4 + 119 7.2579760 1 273 1.1431111 4 + 120 7.2995129 1 274 1.4513621 4 + 121 7.4619849 1 275 1.7639877 4 + 122 7.5234656 1 276 1.7965766 4 + 123 7.9601983 1 277 1.8725388 4 + 124 7.9951895 1 278 2.2818218 4 + 125 9.0339772 1 279 2.3045287 4 + 126 9.1803465 1 280 2.4003122 4 + 127 9.3927556 1 281 2.4789576 4 + 128 9.7860686 1 282 2.7036754 4 + 129 10.1667446 1 283 2.8853953 4 + 130 14.3138492 1 284 2.9326111 4 + 131 14.7572363 1 285 3.1316341 4 + 132 0.1033427 2 286 3.2167095 4 + 133 0.1353979 2 287 3.2785809 4 + 134 0.1693839 2 288 3.3120563 4 + 135 0.3870839 2 289 3.3594616 4 + 136 0.4339821 2 290 3.5008255 4 + 137 0.4494798 2 291 3.8593308 4 + 138 0.5585346 2 292 4.0697713 4 + 139 0.5768586 2 293 4.6521638 4 + 140 0.7163562 2 294 4.6668471 4 + 141 0.7519575 2 295 5.5086733 4 + 142 0.8298223 2 296 5.5375959 4 + 143 0.8820707 2 297 5.7867330 4 + 144 0.9280568 2 298 5.9138423 4 + 145 0.9889487 2 299 5.9249164 4 + 146 1.0607414 2 300 6.7294734 4 + 147 1.2203225 2 301 6.7451315 4 + 148 1.2712813 2 302 6.7677627 4 + 149 1.4704962 2 303 7.0067803 4 + 150 1.5046697 2 304 7.2660177 4 + 151 1.6980250 2 305 7.2935869 4 + 152 1.8082204 2 306 9.0273740 4 + 153 1.8661276 2 307 9.1418809 4 + 154 2.1797308 2 308 9.6461119 4 +------------------------------------------------------------------------ + -261.29783698824400 -31.867249197134058 -27.334025351792860 -20.677042182512590 -20.644154182427375 -11.389332017419260 -11.372202013831885 -4.0689837853598334 -2.6371488637036737 -1.5294395765385247 -1.4863613315594237 -0.83964695324538596 -0.79735636875679672 -0.70754832024136982 -0.65347653710656350 -0.62625954640912052 -0.59568071914910148 -0.35977999541974492 -27.357795125996713 -20.677042513663103 -11.389333051930725 -2.6627961779532132 -1.5293505661381881 -0.82047811121580261 -0.65922657946605612 -0.64771882439312556 -0.59917405507838328 -0.41211149350860915 -27.347702621324970 -20.644154262876732 -11.372203411131057 -2.6568421916531957 -1.4862302804239584 -0.79451863433792569 -0.66358160212370154 -0.62763940154400943 -0.60845204635741768 -0.31889999026730748 -0.66729289578123763 -0.62030230123084673 -0.42186883134635039 9.1776111027228498E-003 7.6137160987830368E-002 0.12151610391506774 0.15278494844007434 0.26362702315199887 0.27979228212925644 0.35843015901867625 0.38765686901536878 0.42838796841130083 0.46415970180302751 0.51591312476196372 0.56306329073548000 0.60234270072311946 0.65382537546221864 0.71763789189607963 0.76661393840697079 0.80063513500976513 0.85200689418170994 0.87814098287600073 0.90965245075585210 0.97167905698415524 1.1010096969945418 1.1186385302942119 1.1345733494186614 1.2827586351546978 1.3573980100215453 1.4523934545417945 1.5252483342110583 1.6402979198141923 1.7721211188534507 1.8365234335097373 1.9007863671153142 1.9956369855352165 2.2049072626505510 2.2695843584935678 2.3282037976488481 2.3974837148275294 2.4432771272004228 2.4598112211006118 2.5232979390520227 2.6871231636370339 2.7366501372430680 2.8199349677651542 2.8935473171096837 2.9122830171387784 3.1059121545857766 3.1395827975388571 3.2246741016740845 3.2927061210180026 3.3195952182288977 3.3448135058799209 3.4511805875791390 3.5350130125815173 3.6117103304457268 3.7823772407966940 3.8760222936019852 3.9743957114770372 4.0398617057646975 4.0709758728829346 4.6063768816538602 4.6458979330768004 4.8109568626327999 4.9182152127815133 5.0309384555516266 5.1084442171067543 5.5094904167525156 5.5368295568231440 5.6051793975568049 5.9266587389826242 5.9375937461165593 6.3202901728329026 6.7424217727218805 6.7752188969472575 6.7982919508326578 6.8411761723476676 6.9648755606978874 7.0872177416976747 7.2579759799777550 7.2995128630851029 7.4619848792418972 7.5234655787580067 7.9601982811151100 7.9951895324962807 9.0339771518654697 9.1803465152430324 9.3927555671329070 9.7860685988591705 10.166744603645643 14.313849158000149 14.757236285794901 0.10334269473175303 0.13539793763689448 0.16938394041796223 0.38708390768123058 0.43398213452876033 0.44947978263172894 0.55853460136804300 0.57685858546076485 0.71635621456322096 0.75195752595709908 0.82982232896626873 0.88207068323132343 0.92805680015016656 0.98894871545961804 1.0607413556856851 1.2203225291458193 1.2712813055856433 1.4704962428953625 1.5046697346711371 1.6980250450092778 1.8082203986177585 1.8661275573259040 2.1797308354474998 2.2535756716610424 2.3261352732960163 2.3794958397604051 2.4812626211872226 2.5039609599024972 2.6787191093056011 2.8031785906321920 2.9069715677211931 2.9342174962616570 3.1285351791520339 3.1340459506856688 3.2008415832753130 3.2715993690825291 3.3507432408033324 3.3590745246002784 3.5494864299156319 3.7276164680730908 3.8514754332076118 3.9434787854002451 4.0883852008267336 4.5814998507793412 4.6562573805461600 4.8401029294902207 5.2835411832448589 5.5065665554642109 5.5167071436386479 5.5490146063360868 5.9139574555823984 5.9388330498739927 6.7424690845753386 6.7707756911233865 6.7718028914648807 6.8223771467099672 6.9904844502832644 7.2627121695202295 7.2933899147345231 7.4857185822255561 8.2067636708319860 9.0745627160986775 9.1590366203025990 9.6068786973715508 10.239622476091048 15.143364536350907 0.10280670533464137 0.13285149935689800 0.19129878313574267 0.28136834754928192 0.42663425526131094 0.47897607898404149 0.53356982618247650 0.65341023390401209 0.69020728841424495 0.76144057712343793 0.82071683680711971 0.88213294940154119 0.92134772460008130 0.93754974393304324 1.0976498292717698 1.1597389458939158 1.2950365560360539 1.4293512344567927 1.5095783211516542 1.7683165439174919 1.8546096007042905 1.8916901719341597 2.1057488417417072 2.2374389785853110 2.3318028947750538 2.4027886836462868 2.4609851172745287 2.5260130259753790 2.7727215542963424 2.8517427413940362 2.8968774745085413 2.9270841873228655 3.0077767781461939 3.1160863944593267 3.1745078753355793 3.2504858772637895 3.3516278664727377 3.4443413813161090 3.5788519357199000 3.7182926049015883 3.8607844088623438 4.0477936961131427 4.1087933611412719 4.6171023210274065 4.6737961613499390 4.9324050105950752 5.0534490265653629 5.5088840974764208 5.5369546191537555 5.8378699100458347 5.9298487426599156 6.0216084770443876 6.7441162848815344 6.7670632898529757 6.7809750953959114 6.8818296758741111 7.0070564932077160 7.2676049210882967 7.3140194773750400 7.5008186049899672 7.9661967091473045 9.0244759744854974 9.2780951654178914 9.7779215578942473 10.028576401951677 14.354062097539604 0.11783636938954448 0.21973359247673047 0.41795564962863391 0.48556875970772467 0.61719479454067905 0.83518156579501768 0.85537704328651376 0.88818909860890460 1.0021578338753963 1.1431111445614235 1.4513620710551802 1.7639877078620692 1.7965765644683347 1.8725388338023807 2.2818218420961744 2.3045287295039554 2.4003121789430759 2.4789575931460885 2.7036754262106895 2.8853952572051651 2.9326111088513662 3.1316341122822005 3.2167095407352049 3.2785808986238938 3.3120563254962305 3.3594615519090443 3.5008254856048397 3.8593307545505371 4.0697713175110168 4.6521637869508048 4.6668471300032408 5.5086733351039223 5.5375959467452729 5.7867330350655539 5.9138423223518934 5.9249164429978061 6.7294733877296320 6.7451314732434122 6.7677627088250700 7.0067802915223734 7.2660177261145122 7.2935869124005057 9.0273740426967919 9.1418808849790345 9.6461119279672545 + @CHECKOUT-I, Total execution time (CPU/WALL): 661.38/ 135.45 seconds. +--executable xvtran finished with status 0 in 135.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97572 + + TOTAL 284035026 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.31/ 34.11 seconds. +--executable xintprc finished with status 0 in 34.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.61/ 6.67 seconds. +--executable xfillfc finished with status 0 in 6.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00138 2.00136 2.00055 2.00015 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98055 1.98044 1.98016 1.98015 1.96169 1.96161 1.96031 + 1.96015 1.95004 1.93851 1.93800 1.93769 1.93763 1.93626 1.93451 + 1.93179 1.93162 1.93151 1.92862 1.91574 1.89404 1.89396 1.88857 + 1.87488 0.11871 0.11476 0.11323 0.10399 0.08151 0.07635 0.07233 + 0.07065 0.06387 0.02812 0.02680 0.02671 0.02504 0.02326 0.02311 + 0.01837 0.01728 0.01671 0.01447 0.01295 0.01264 0.01227 0.01216 + 0.01187 0.01156 0.00992 0.00962 0.00922 0.00916 0.00896 0.00889 + 0.00867 0.00853 0.00840 0.00820 0.00815 0.00806 0.00800 0.00800 + 0.00791 0.00760 0.00731 0.00701 0.00701 0.00692 0.00676 0.00674 + 0.00637 0.00635 0.00609 0.00559 0.00554 0.00500 0.00463 0.00461 + 0.00434 0.00424 0.00420 0.00418 0.00377 0.00324 0.00317 0.00297 + 0.00296 0.00283 0.00278 0.00265 0.00261 0.00257 0.00251 0.00250 + 0.00250 0.00238 0.00232 0.00228 0.00215 0.00213 0.00172 0.00170 + 0.00167 0.00162 0.00154 0.00147 0.00146 0.00145 0.00142 0.00141 + 0.00137 0.00134 0.00112 0.00112 0.00112 0.00109 0.00105 0.00098 + 0.00096 0.00091 0.00088 0.00088 0.00086 0.00079 0.00074 0.00073 + 0.00072 0.00072 0.00069 0.00068 0.00066 0.00063 0.00063 0.00061 + 0.00060 0.00059 0.00058 0.00057 0.00057 0.00054 0.00053 0.00053 + 0.00051 0.00051 0.00051 0.00050 0.00050 0.00049 0.00049 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00045 0.00042 0.00041 + 0.00040 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00031 0.00031 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00012 0.00011 + 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00001 0.00001 -.00001 -.00028 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1108.65/ 167.88 seconds. +--executable xdens finished with status 0 in 168.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 75.52/ 57.94 seconds. +--executable xanti finished with status 0 in 58.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 885.32/ 28.96 seconds. +--executable xbcktrn finished with status 0 in 29.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2439360595 + C #2 y -1.8952753422 + C #2 z 1.6211759722 + C #3 x 2.7913062410 + C #3 z -0.3102965745 + O #4 y 2.4794386896 + O #4 z -1.9033085912 + O #5 x -3.3732094578 + O #5 z 0.3484931339 + + + FE#1 0.0000000000 0.0000000000 0.2439360595 + C #2 1 0.0000000000 -0.9476376711 0.8105879861 + C #2 2 0.0000000000 0.9476376711 0.8105879861 + C #3 1 1.3956531205 0.0000000000 -0.1551482872 + C #3 2 -1.3956531205 0.0000000000 -0.1551482872 + O #4 1 0.0000000000 1.2397193448 -0.9516542956 + O #4 2 0.0000000000 -1.2397193448 -0.9516542956 + O #5 1 -1.6866047289 0.0000000000 0.1742465669 + O #5 2 1.6866047289 0.0000000000 0.1742465669 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -34.6910350586 + C #2 y -24.2559270120 + C #2 z -5.3315501095 + C #3 x 9.8177903518 + C #3 z -4.5350937656 + O #4 y -89.4130190307 + O #4 z 59.0698396343 + O #5 x 108.6568786315 + O #5 z -14.5121607006 + + + FE#1 0.0000000000 0.0000000000 -34.6910350586 + C #2 1 0.0000000000 -12.1279635060 -2.6657750548 + C #2 2 0.0000000000 12.1279635060 -2.6657750548 + C #3 1 4.9088951759 0.0000000000 -2.2675468828 + C #3 2 -4.9088951759 0.0000000000 -2.2675468828 + O #4 1 0.0000000000 -44.7065095153 29.5349198172 + O #4 2 0.0000000000 44.7065095153 29.5349198172 + O #5 1 54.3284393157 0.0000000000 -7.2560803503 + O #5 2 -54.3284393157 0.0000000000 -7.2560803503 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.1844430716 + C #2 y -0.6972044752 + C #2 z 0.6294294628 + C #3 x 1.0188328313 + C #3 z -0.1255197606 + O #4 y 1.0899937809 + O #4 z -0.8402685850 + O #5 x -1.4861853867 + O #5 z 0.1519158112 + + + FE#1 0.0000000000 0.0000000000 0.1844430716 + C #2 1 0.0000000000 -0.3486022376 0.3147147314 + C #2 2 0.0000000000 0.3486022376 0.3147147314 + C #3 1 0.5094164157 0.0000000000 -0.0627598803 + C #3 2 -0.5094164157 0.0000000000 -0.0627598803 + O #4 1 0.0000000000 0.5449968905 -0.4201342925 + O #4 2 0.0000000000 -0.5449968905 -0.4201342925 + O #5 1 -0.7430926933 0.0000000000 0.0759579056 + O #5 2 0.7430926933 0.0000000000 0.0759579056 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.94625737 -4.94689366 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 6.14 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 18.8970586294 + C #2 y 9.4289586970 + C #2 z 5.4706159298 + C #3 x 0.1810004069 + C #3 z 1.2035931909 + O #4 y 49.9945634745 + O #4 z -33.6217918180 + O #5 x -61.6339465567 + O #5 z 8.0505240680 + + + FE#1 0.0000000000 0.0000000000 18.8970586294 + C #2 1 0.0000000000 4.7144793485 2.7353079649 + C #2 2 0.0000000000 -4.7144793485 2.7353079649 + C #3 1 0.0905002034 0.0000000000 0.6017965955 + C #3 2 -0.0905002034 0.0000000000 0.6017965955 + O #4 1 0.0000000000 24.9972817373 -16.8108959090 + O #4 2 0.0000000000 -24.9972817373 -16.8108959090 + O #5 1 -30.8169732783 0.0000000000 4.0252620340 + O #5 2 30.8169732783 0.0000000000 4.0252620340 + + + Evaluation of 2e integral derivatives required 8059.28 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0028389881 + C #2 y -0.0123527332 + C #2 z -0.0146728124 + C #3 x 0.0490200962 + C #3 z -0.0049872088 + O #4 y -0.0051488232 + O #4 z 0.0139495420 + O #5 x -0.0363890871 + O #5 z 0.0028714911 + + + FE#1 0.0000000000 0.0000000000 0.0028389881 + C #2 1 0.0000000000 -0.0061763666 -0.0073364062 + C #2 2 0.0000000000 0.0061763666 -0.0073364062 + C #3 1 0.0245100481 0.0000000000 -0.0024936044 + C #3 2 -0.0245100481 0.0000000000 -0.0024936044 + O #4 1 0.0000000000 -0.0025744116 0.0069747710 + O #4 2 0.0000000000 0.0025744116 0.0069747710 + O #5 1 -0.0181945436 0.0000000000 0.0014357455 + O #5 2 0.0181945436 0.0000000000 0.0014357455 + + + Molecular gradient norm 0.660E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.73062990 -1.85707628 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8065.39/ 406.39 seconds. +--executable xvdint finished with status 0 in 406.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.7494912917812913E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.002838988149742 + 0.000000000000000 -0.006176366575116 -0.007336406201989 + 0.000000000000000 0.006176366575116 -0.007336406201989 + 0.024510048092615 0.000000000000000 -0.002493604407371 + -0.024510048092615 0.000000000000000 -0.002493604407371 + 0.000000000000000 -0.002574411591624 0.006974771004824 + 0.000000000000000 0.002574411591624 0.006974771004824 + -0.018194543553626 0.000000000000000 0.001435745529397 + 0.018194543553626 0.000000000000000 0.001435745529397 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000053 + [RC1 ] 3.403140919464572 0.002431828296634 + [AC1 ] 1.127411631882608 0.031569808830906 + [RC1 ] 3.403140919464572 0.002431828296634 + [AC1 ] 1.127411631882608 0.031569808830906 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.496950627360604 0.024626369550755 + [AC2 ] 1.643409998266235 0.002478751463991 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.496950627360604 0.024626369550755 + [AC2 ] 1.643409998266235 0.002478751463991 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.563018091533588 0.005724317033930 + [AO1 ] 1.045633803313738 -0.026391945236812 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.563018091533588 0.005724317033930 + [AO1 ] 1.045633803313738 -0.026391945236812 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.644815164914892 -0.018250968793750 + [AO2 ] 1.653386524609817 0.000395879853254 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.644815164914892 -0.018250968793750 + [AO2 ] 1.653386524609817 0.000395879853254 + [D180 ] 3.141592653589793 0.000000000000000 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.134830 -0.381561 -0.015384 0.005260 -0.163813 + AC1 -0.381561 1.217067 0.000879 -0.002396 0.502725 + RC2 -0.015384 0.000879 0.976620 -0.001646 0.014366 + AC2 0.005260 -0.002396 -0.001646 0.245117 -0.023009 + RO1 -0.163813 0.502725 0.014366 -0.023009 1.144716 + AO1 0.311055 -0.808047 -0.001763 0.008240 -0.389380 + RO2 0.006557 0.067941 0.022310 -0.015535 -0.058578 + AO2 -0.019047 0.061034 0.002117 -0.003302 0.014800 + + AO1 RO2 AO2 + RC1 0.311055 0.006557 -0.019047 + AC1 -0.808047 0.067941 0.061034 + RC2 -0.001763 0.022310 0.002117 + AC2 0.008240 -0.015535 -0.003302 + RO1 -0.389380 -0.058578 0.014800 + AO1 0.916787 -0.033407 -0.046550 + RO2 -0.033407 0.923553 -0.009363 + AO2 -0.046550 -0.009363 0.251395 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.012525 0.002447 -0.000000 0.353861 0.450333 + AC1 0.449494 0.160845 0.446836 0.372930 0.176935 + RC2 0.003160 0.003916 -0.000000 0.080784 -0.317509 + AC2 -0.624829 0.689199 0.364093 0.040817 -0.013628 + RO1 -0.056418 -0.002112 0.000000 -0.672711 -0.066187 + AO1 0.471155 0.135382 0.577371 -0.374115 -0.126902 + RO2 -0.046385 -0.003588 0.000000 -0.362564 0.802751 + AO2 -0.424330 -0.693373 0.578288 0.059665 -0.001435 + + 6 7 8 + RC1 0.496663 0.542793 0.361277 + AC1 0.022669 -0.000000 -0.633661 + RC2 0.794971 -0.510459 -0.009438 + AC2 -0.010404 -0.000000 0.008303 + RO1 0.342548 0.475999 -0.442695 + AO1 -0.009036 -0.000000 0.519788 + RO2 0.057449 -0.467154 -0.020990 + AO2 -0.001944 -0.000000 -0.034571 + The eigenvalues of the Hessian matrix: + 0.23506 0.24966 0.25000 0.70243 0.94377 0.97487 + 1.00000 2.45429 + Gradients along Hessian eigenvectors: + 0.00095 0.00438 -0.00000 0.03873 -0.01818 0.03200 + -0.00000 -0.04981 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.05111. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0024318283 -0.0074467009 1.8008646112 1.7934179104 + AC1 0.0315698088 -1.4339449767 64.5959282808 63.1619833041 + RC2 0.0246263696 -0.0138203850 1.8505065705 1.8366861855 + AC2 0.0024787515 -0.4684293518 94.1604569103 93.6920275585 + RO1 0.0057243170 0.0059332074 2.9438223834 2.9497555908 + AO1 -0.0263919452 1.0029572578 59.9104038461 60.9133611039 + RO2 -0.0182509688 0.0124946474 2.9871075303 2.9996021777 + AO2 0.0003958799 0.4015488831 94.7320697639 95.1336186470 +-------------------------------------------------------------------------- + Minimum force: 0.000395880 / RMS force: 0.018295239 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263327282 0.0389305180 0.0494519815 + Rotational constants (in MHz): + 789.4354426296 1167.1077310318 1482.5333167432 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.60637072 + X 0 -0.00000000 0.00000000 1.75578743 + C 6 -0.00000000 -3.02402010 0.92369106 + C 6 0.00000000 3.02402010 0.92369106 + C 6 3.46363047 -0.00000000 -0.82986970 + C 6 -3.46363047 0.00000000 -0.82986970 + O 8 -0.00000000 -4.87123959 2.10343878 + O 8 0.00000000 4.87123959 2.10343878 + O 8 5.64568906 -0.00000000 -1.11357425 + O 8 -5.64568906 0.00000000 -1.11357425 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79342 1.65972 0.00000 + C [ 4] 1.79342 1.65972 3.20049 0.00000 + C [ 5] 1.83669 2.28727 2.60409 2.60409 0.00000 + C [ 6] 1.83669 2.28727 2.60409 2.60409 3.66575 + O [ 7] 2.94976 2.58431 1.15986 4.22438 3.52330 + O [ 8] 2.94976 2.58431 4.22438 1.15986 3.52330 + O [ 9] 2.99960 3.35129 3.55649 3.55649 1.16441 + O [10] 2.99960 3.35129 3.55649 3.55649 4.82278 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.52330 0.00000 + O [ 8] 3.52330 5.15550 0.00000 + O [ 9] 4.82278 4.29749 4.29749 0.00000 + O [10] 1.16441 4.29749 4.29749 5.97514 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0494519815 0.0389305180 0.0263327282 + Rotational constants (in MHz): + 1482.5333167432 1167.1077310318 789.4354426296 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.03/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.606370724684444 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 581.5341597841 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.28/ 0.12 SECONDS. + @TWOEL-I, 24795713 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 101762314 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52653712 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 81972236 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 261183975. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3507.24/ 149.60 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3509.42/ 149.76 seconds. +--executable xvmol finished with status 0 in 149.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.72/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.216325620317093 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 1 -1713.320283898249727 0.4225657302D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 2 -1713.319725090487282 0.8739100187D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 3 -1713.322247342259743 0.3161051921D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 4 -1713.322597046847932 0.3601770476D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 5 -1713.322757323932365 0.3535237822D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 6 -1713.322861512474901 0.1508535875D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 7 -1713.322988743661881 0.1703526234D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.323076098653473 0.1135000092D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 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-1713.323179595795409 0.2256358894D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 110 -1713.323179595792226 0.3309660768D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 111 -1713.323179595810416 0.8393971518D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 112 -1713.323179595806323 0.9649383514D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 113 -1713.323179595821330 0.1550452211D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 114 -1713.323179595811780 0.1190836318D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 115 -1713.323179595803595 0.1923502024D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 116 -1713.323179595795409 0.9198051765D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000099 + E(SCF)= -1713.323179595806778 0.7377642941D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3114805765 -7110.6468847895 A1 A1 (1) + 2 2 -31.8828997117 -867.5778079582 A1 A1 (1) + 3 109 -27.3739241676 -744.8823456874 B1 B1 (2) + 4 185 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1.8859597346 51.3195734157 A1 A1 (1) + 132 51 2.0061416005 54.5898882469 A1 A1 (1) + 133 217 2.1624382528 58.8429363770 B2 B2 (3) + 134 141 2.1724673317 59.1158414857 B1 B1 (2) + 135 52 2.1816686420 59.3662218690 A1 A1 (1) + 136 218 2.2184911153 60.3682123084 B2 B2 (3) + 137 278 2.2586471280 61.4609129660 A2 A2 (4) + 138 53 2.2656807868 61.6523085516 A1 A1 (1) + 139 142 2.2689567068 61.7414508670 B1 B1 (2) + 140 279 2.3106605848 62.8762710801 A2 A2 (4) + 141 54 2.3354033295 63.5495553939 A1 A1 (1) + 142 219 2.3377610173 63.6137113401 B2 B2 (3) + 143 143 2.3381770572 63.6250323613 B1 B1 (2) + 144 144 2.3695883265 64.4797764515 B1 B1 (2) + 145 280 2.3914699365 65.0752053310 A2 A2 (4) + 146 55 2.3973750389 65.2358913361 A1 A1 (1) + 147 220 2.4058846302 65.4674490887 B2 B2 (3) + 148 56 2.4269660978 66.0411049870 A1 A1 (1) + 149 145 2.4636917925 67.0404619460 B1 B1 (2) + 150 221 2.4720491552 67.2678773458 B2 B2 (3) + 151 281 2.4899084655 67.7538538853 A2 A2 (4) + 152 57 2.4932469678 67.8446991511 A1 A1 (1) + 153 146 2.4934584093 67.8504527673 B1 B1 (2) + 154 58 2.5167663899 68.4846951649 A1 A1 (1) + 155 222 2.5299591093 68.8436873096 B2 B2 (3) + 156 59 2.6526825307 72.1831613807 A1 A1 (1) + 157 147 2.6554774354 72.2592146045 B1 B1 (2) + 158 282 2.7389302926 74.5300822986 A2 A2 (4) + 159 60 2.7466480354 74.7400927558 A1 A1 (1) + 160 148 2.7806211117 75.6645471612 B1 B1 (2) + 161 223 2.7853497216 75.7932191780 B2 B2 (3) + 162 61 2.8005324833 76.2063631274 A1 A1 (1) + 163 224 2.8169415394 76.6528762433 B2 B2 (3) + 164 283 2.8771516870 78.2912776543 A2 A2 (4) + 165 225 2.8838214302 78.4727705941 B2 B2 (3) + 166 62 2.8997754055 78.9069003329 A1 A1 (1) + 167 63 2.9068877791 79.1004378588 A1 A1 (1) + 168 149 2.9111945618 79.2176313737 B1 B1 (2) + 169 226 2.9279385039 79.6732572010 B2 B2 (3) + 170 284 2.9293217697 79.7108977785 A2 A2 (4) + 171 150 2.9320378115 79.7848050330 B1 B1 (2) + 172 227 3.0070987615 81.8273173218 B2 B2 (3) + 173 228 3.0825737132 83.8810951683 B2 B2 (3) + 174 64 3.1110507610 84.6559950331 A1 A1 (1) + 175 151 3.1228235328 84.9763484410 B1 B1 (2) + 176 285 3.1273702576 85.1000711140 A2 A2 (4) + 177 229 3.1451586613 85.5841181857 B2 B2 (3) + 178 152 3.1552476538 85.8586536301 B1 B1 (2) + 179 65 3.1604245456 85.9995240174 A1 A1 (1) + 180 286 3.1743928097 86.3796198083 A2 A2 (4) + 181 153 3.1746298915 86.3860711313 B1 B1 (2) + 182 66 3.2072213221 87.2729290441 A1 A1 (1) + 183 230 3.2507097246 88.4563086381 B2 B2 (3) + 184 154 3.2691701486 88.9586423142 B1 B1 (2) + 185 287 3.2809150853 89.2782382887 A2 A2 (4) + 186 67 3.2930894412 89.6095193540 A1 A1 (1) + 187 288 3.3072892145 89.9959148293 A2 A2 (4) + 188 68 3.3243690126 90.4606797645 A1 A1 (1) + 189 69 3.3389588906 90.8576905296 A1 A1 (1) + 190 155 3.3475114735 91.0904181424 B1 B1 (2) + 191 231 3.3518553415 91.2086207998 B2 B2 (3) + 192 156 3.3599218434 91.4281214746 B1 B1 (2) + 193 289 3.3670133125 91.6210901606 A2 A2 (4) + 194 70 3.4262322473 93.2325192998 A1 A1 (1) + 195 232 3.4449273968 93.7412401797 B2 B2 (3) + 196 290 3.4957724385 95.1248041033 A2 A2 (4) + 197 71 3.5307715669 96.0771788036 A1 A1 (1) + 198 157 3.5451356266 96.4680447392 B1 B1 (2) + 199 233 3.5795179353 97.4036349252 B2 B2 (3) + 200 72 3.6059278583 98.1222854662 A1 A1 (1) + 201 158 3.6898979359 100.4072274414 B1 B1 (2) + 202 234 3.7532582063 102.1313480502 B2 B2 (3) + 203 73 3.7802188003 102.8649831112 A1 A1 (1) + 204 291 3.8483466794 104.7188369505 A2 A2 (4) + 205 159 3.8493308002 104.7456162364 B1 B1 (2) + 206 235 3.8702389627 105.3145562650 B2 B2 (3) + 207 74 3.8725603592 105.3777246743 A1 A1 (1) + 208 160 3.9448398661 107.3445500492 B1 B1 (2) + 209 75 3.9580847055 107.7049604513 A1 A1 (1) + 210 76 3.9984845023 108.8042948111 A1 A1 (1) + 211 236 4.0405334043 109.9485036057 B2 B2 (3) + 212 237 4.0533570108 110.2974516784 B2 B2 (3) + 213 161 4.0792243795 111.0013385659 B1 B1 (2) + 214 292 4.0803940137 111.0331659306 A2 A2 (4) + 215 77 4.0863389624 111.1949362090 A1 A1 (1) + 216 162 4.5672703099 124.2817434947 B1 B1 (2) + 217 78 4.5901115534 124.9032853289 A1 A1 (1) + 218 293 4.6258930609 125.8769496486 A2 A2 (4) + 219 238 4.6280910582 125.9367601960 B2 B2 (3) + 220 79 4.6282506667 125.9411033619 A1 A1 (1) + 221 239 4.6519640701 126.5863778752 B2 B2 (3) + 222 163 4.6615698332 126.8477639764 B1 B1 (2) + 223 294 4.6731225991 127.1621307184 A2 A2 (4) + 224 80 4.8172383626 131.0837200144 A1 A1 (1) + 225 164 4.8749455879 132.6540134469 B1 B1 (2) + 226 81 4.9149316604 133.7420897971 A1 A1 (1) + 227 240 4.9205758466 133.8956759115 B2 B2 (3) + 228 82 4.9881431620 135.7342760362 A1 A1 (1) + 229 241 5.0745494766 138.0855113909 B2 B2 (3) + 230 83 5.1438437015 139.9711031106 A1 A1 (1) + 231 165 5.2284291868 142.2727911807 B1 B1 (2) + 232 166 5.5056940717 149.8175522685 B1 B1 (2) + 233 295 5.5091555936 149.9117450684 A2 A2 (4) + 234 242 5.5093415560 149.9168053624 B2 B2 (3) + 235 84 5.5099574631 149.9335650448 A1 A1 (1) + 236 167 5.5163602312 150.1077932234 B1 B1 (2) + 237 243 5.5358980204 150.6394434951 B2 B2 (3) + 238 85 5.5360775753 150.6443294328 A1 A1 (1) + 239 296 5.5364828610 150.6553578184 A2 A2 (4) + 240 168 5.5436971943 150.8516698063 B1 B1 (2) + 241 86 5.6244015354 153.0477465759 A1 A1 (1) + 242 297 5.7571020555 156.6587113063 A2 A2 (4) + 243 244 5.8384463856 158.8722030582 B2 B2 (3) + 244 169 5.8797802542 159.9969548041 B1 B1 (2) + 245 298 5.8838023498 160.1064015902 A2 A2 (4) + 246 87 5.8946130101 160.4005746114 A1 A1 (1) + 247 245 5.9157542983 160.9758583108 B2 B2 (3) + 248 299 5.9195586113 161.0793789308 A2 A2 (4) + 249 88 5.9249182195 161.2252212839 A1 A1 (1) + 250 170 5.9343290586 161.4813032353 B1 B1 (2) + 251 246 6.0155860694 163.6924189096 B2 B2 (3) + 252 89 6.3368767306 172.4351822761 A1 A1 (1) + 253 300 6.6887173379 182.0092519353 A2 A2 (4) + 254 171 6.7026879451 182.3894114840 B1 B1 (2) + 255 90 6.7385259316 183.3646126749 A1 A1 (1) + 256 172 6.7394539900 183.3898664284 B1 B1 (2) + 257 247 6.7403901802 183.4153414597 B2 B2 (3) + 258 301 6.7421894541 183.4643021914 A2 A2 (4) + 259 91 6.7634872799 184.0438454940 A1 A1 (1) + 260 302 6.7654383854 184.0969377737 A2 A2 (4) + 261 173 6.7694089828 184.2049832217 B1 B1 (2) + 262 92 6.7713165518 184.2568908126 A1 A1 (1) + 263 248 6.7738649759 184.3262369602 B2 B2 (3) + 264 249 6.7776638237 184.4296088630 B2 B2 (3) + 265 93 6.7877086434 184.7029423026 A1 A1 (1) + 266 174 6.8134175447 185.4025170736 B1 B1 (2) + 267 250 6.8322550094 185.9151105463 B2 B2 (3) + 268 175 6.8853728686 187.3605209788 B1 B1 (2) + 269 94 6.9224403073 188.3691772642 A1 A1 (1) + 270 303 6.9647704386 189.5210386988 A2 A2 (4) + 271 251 6.9958947484 190.3679742235 B2 B2 (3) + 272 95 7.0239750785 191.1320788524 A1 A1 (1) + 273 96 7.2595067532 197.5412215568 A1 A1 (1) + 274 176 7.2656533181 197.7084780912 B1 B1 (2) + 275 304 7.2677028304 197.7642481560 A2 A2 (4) + 276 252 7.2696491939 197.8172113977 B2 B2 (3) + 277 177 7.2959278374 198.5322896415 B1 B1 (2) + 278 97 7.2968111163 198.5563248825 A1 A1 (1) + 279 305 7.2978509197 198.5846193720 A2 A2 (4) + 280 253 7.3038219927 198.7471005297 B2 B2 (3) + 281 98 7.4541006223 202.8363899362 A1 A1 (1) + 282 178 7.4834720411 203.6356268742 B1 B1 (2) + 283 254 7.5053664951 204.2314052566 B2 B2 (3) + 284 99 7.5271220167 204.8234030948 A1 A1 (1) + 285 100 7.9552731609 216.4739880320 A1 A1 (1) + 286 101 8.0109229752 217.9882964673 A1 A1 (1) + 287 255 8.0172137115 218.1594761047 B2 B2 (3) + 288 179 8.2125985941 223.4761690541 B1 B1 (2) + 289 306 9.0100498187 245.1759200685 A2 A2 (4) + 290 256 9.0152933521 245.3186038684 B2 B2 (3) + 291 102 9.0187007647 245.4113242792 A1 A1 (1) + 292 180 9.0704112281 246.8184375225 B1 B1 (2) + 293 307 9.1402935606 248.7200324652 A2 A2 (4) + 294 181 9.1527026971 249.0577022382 B1 B1 (2) + 295 103 9.1818864496 249.8518325152 A1 A1 (1) + 296 257 9.2734059710 252.3422053017 B2 B2 (3) + 297 104 9.3987995735 255.7543386931 A1 A1 (1) + 298 182 9.5841979008 260.7992836604 B1 B1 (2) + 299 308 9.6594919882 262.8481399395 A2 A2 (4) + 300 105 9.7697663217 265.8488571092 A1 A1 (1) + 301 258 9.7988558760 266.6404241234 B2 B2 (3) + 302 259 10.0201184679 272.6612853432 B2 B2 (3) + 303 106 10.1590138893 276.4408219070 A1 A1 (1) + 304 183 10.2477082637 278.8543185352 B1 B1 (2) + 305 107 14.1454637506 384.9176374895 A1 A1 (1) + 306 108 14.4793871140 394.0041541557 A1 A1 (1) + 307 184 14.4934694044 394.3873527597 B1 B1 (2) + 308 260 14.5055880172 394.7171169781 B2 B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 554.50/ 157.55 seconds. +--executable xvscf finished with status 0 in 157.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24795713 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52653712 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101762314 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 81972236 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5101062 1 147 3.1228235 2 + 2 -1.4867333 1 148 3.1552477 2 + 3 -0.8443656 1 149 3.1746299 2 + 4 -0.7971728 1 150 3.2691701 2 + 5 -0.7089960 1 151 3.3475115 2 + 6 -0.6426741 1 152 3.3599218 2 + 7 -0.6283744 1 153 3.5451356 2 + 8 -0.5998369 1 154 3.6898979 2 + 9 -0.3603503 1 155 3.8493308 2 + 10 -1.5099890 2 156 3.9448399 2 + 11 -0.8197445 2 157 4.0792244 2 + 12 -0.6534346 2 158 4.5672703 2 + 13 -0.6452553 2 159 4.6615698 2 + 14 -0.5995948 2 160 4.8749456 2 + 15 -0.4348019 2 161 5.2284292 2 + 16 -1.4866010 3 162 5.5056941 2 + 17 -0.7959744 3 163 5.5163602 2 + 18 -0.6555591 3 164 5.5436972 2 + 19 -0.6281584 3 165 5.8797803 2 + 20 -0.6119621 3 166 5.9343291 2 + 21 -0.3285691 3 167 6.7026879 2 + 22 -0.6594386 4 168 6.7394540 2 + 23 -0.6187971 4 169 6.7694090 2 + 24 -0.4299106 4 170 6.8134175 2 + 25 0.0068505 1 171 6.8853729 2 + 26 0.0736586 1 172 7.2656533 2 + 27 0.1197614 1 173 7.2959278 2 + 28 0.1515130 1 174 7.4834720 2 + 29 0.2518045 1 175 8.2125986 2 + 30 0.2786457 1 176 9.0704112 2 + 31 0.3527316 1 177 9.1527027 2 + 32 0.3852702 1 178 9.5841979 2 + 33 0.4295842 1 179 10.2477083 2 + 34 0.4682063 1 180 14.4934694 2 + 35 0.5177189 1 181 0.1014906 3 + 36 0.5674583 1 182 0.1259533 3 + 37 0.6002849 1 183 0.1714074 3 + 38 0.6424157 1 184 0.2791367 3 + 39 0.7157239 1 185 0.4182035 3 + 40 0.7582757 1 186 0.4866813 3 + 41 0.7822791 1 187 0.5307743 3 + 42 0.8444343 1 188 0.6524290 3 + 43 0.8842898 1 189 0.6949264 3 + 44 0.9060818 1 190 0.7647770 3 + 45 0.9606927 1 191 0.8301329 3 + 46 1.1079581 1 192 0.8874280 3 + 47 1.1213292 1 193 0.9092220 3 + 48 1.1575286 1 194 0.9318409 3 + 49 1.2758965 1 195 1.0785982 3 + 50 1.3433516 1 196 1.1795555 3 + 51 1.4282516 1 197 1.2584303 3 + 52 1.4930254 1 198 1.4283680 3 + 53 1.6700968 1 199 1.4999433 3 + 54 1.7763556 1 200 1.7617459 3 + 55 1.8302169 1 201 1.8628569 3 + 56 1.8859597 1 202 1.8751255 3 + 57 2.0061416 1 203 2.1624383 3 + 58 2.1816686 1 204 2.2184911 3 + 59 2.2656808 1 205 2.3377610 3 + 60 2.3354033 1 206 2.4058846 3 + 61 2.3973750 1 207 2.4720492 3 + 62 2.4269661 1 208 2.5299591 3 + 63 2.4932470 1 209 2.7853497 3 + 64 2.5167664 1 210 2.8169415 3 + 65 2.6526825 1 211 2.8838214 3 + 66 2.7466480 1 212 2.9279385 3 + 67 2.8005325 1 213 3.0070988 3 + 68 2.8997754 1 214 3.0825737 3 + 69 2.9068878 1 215 3.1451587 3 + 70 3.1110508 1 216 3.2507097 3 + 71 3.1604245 1 217 3.3518553 3 + 72 3.2072213 1 218 3.4449274 3 + 73 3.2930894 1 219 3.5795179 3 + 74 3.3243690 1 220 3.7532582 3 + 75 3.3389589 1 221 3.8702390 3 + 76 3.4262322 1 222 4.0405334 3 + 77 3.5307716 1 223 4.0533570 3 + 78 3.6059279 1 224 4.6280911 3 + 79 3.7802188 1 225 4.6519641 3 + 80 3.8725604 1 226 4.9205758 3 + 81 3.9580847 1 227 5.0745495 3 + 82 3.9984845 1 228 5.5093416 3 + 83 4.0863390 1 229 5.5358980 3 + 84 4.5901116 1 230 5.8384464 3 + 85 4.6282507 1 231 5.9157543 3 + 86 4.8172384 1 232 6.0155861 3 + 87 4.9149317 1 233 6.7403902 3 + 88 4.9881432 1 234 6.7738650 3 + 89 5.1438437 1 235 6.7776638 3 + 90 5.5099575 1 236 6.8322550 3 + 91 5.5360776 1 237 6.9958947 3 + 92 5.6244015 1 238 7.2696492 3 + 93 5.8946130 1 239 7.3038220 3 + 94 5.9249182 1 240 7.5053665 3 + 95 6.3368767 1 241 8.0172137 3 + 96 6.7385259 1 242 9.0152934 3 + 97 6.7634873 1 243 9.2734060 3 + 98 6.7713166 1 244 9.7988559 3 + 99 6.7877086 1 245 10.0201185 3 + 100 6.9224403 1 246 14.5055880 3 + 101 7.0239751 1 247 0.1107553 4 + 102 7.2595068 1 248 0.2125608 4 + 103 7.2968111 1 249 0.4186293 4 + 104 7.4541006 1 250 0.4750349 4 + 105 7.5271220 1 251 0.6161443 4 + 106 7.9552732 1 252 0.8456305 4 + 107 8.0109230 1 253 0.8664605 4 + 108 9.0187008 1 254 0.8839027 4 + 109 9.1818864 1 255 0.9955238 4 + 110 9.3987996 1 256 1.1335480 4 + 111 9.7697663 1 257 1.4481235 4 + 112 10.1590139 1 258 1.7436705 4 + 113 14.1454638 1 259 1.7990106 4 + 114 14.4793871 1 260 1.8656200 4 + 115 0.1018200 2 261 2.2586471 4 + 116 0.1263984 2 262 2.3106606 4 + 117 0.1653161 2 263 2.3914699 4 + 118 0.3844145 2 264 2.4899085 4 + 119 0.4335769 2 265 2.7389303 4 + 120 0.4550343 2 266 2.8771517 4 + 121 0.5545097 2 267 2.9293218 4 + 122 0.5760057 2 268 3.1273703 4 + 123 0.7170927 2 269 3.1743928 4 + 124 0.7281829 2 270 3.2809151 4 + 125 0.8209107 2 271 3.3072892 4 + 126 0.8815322 2 272 3.3670133 4 + 127 0.9304400 2 273 3.4957724 4 + 128 0.9853902 2 274 3.8483467 4 + 129 1.0659191 2 275 4.0803940 4 + 130 1.2242988 2 276 4.6258931 4 + 131 1.2522978 2 277 4.6731226 4 + 132 1.4756784 2 278 5.5091556 4 + 133 1.5166129 2 279 5.5364829 4 + 134 1.6947672 2 280 5.7571021 4 + 135 1.8013007 2 281 5.8838023 4 + 136 1.8550188 2 282 5.9195586 4 + 137 2.1724673 2 283 6.6887173 4 + 138 2.2689567 2 284 6.7421895 4 + 139 2.3381771 2 285 6.7654384 4 + 140 2.3695883 2 286 6.9647704 4 + 141 2.4636918 2 287 7.2677028 4 + 142 2.4934584 2 288 7.2978509 4 + 143 2.6554774 2 289 9.0100498 4 + 144 2.7806211 2 290 9.1402936 4 + 145 2.9111946 2 291 9.6594920 4 + 146 2.9320378 2 +------------------------------------------------------------------------ + -1.5101062431245220 -1.4867332938152096 -0.84436562356339884 -0.79717279970430222 -0.70899597486890042 -0.64267409448958113 -0.62837435834285871 -0.59983686140687698 -0.36035027851434931 -1.5099890068829935 -0.81974454945453179 -0.65343456319942528 -0.64525530860214075 -0.59959477381570236 -0.43480193241392745 -1.4866010401093339 -0.79597442512121874 -0.65555909580425864 -0.62815837089880411 -0.61196211614489671 -0.32856910885712765 -0.65943864308597122 -0.61879711373216872 -0.42991058335591664 6.8505078470977761E-003 7.3658606920289110E-002 0.11976144124301806 0.15151302709309036 0.25180450579063912 0.27864571315467190 0.35273164956610009 0.38527017117935869 0.42958416669250138 0.46820631026165316 0.51771893115700829 0.56745831114796519 0.60028493978033493 0.64241568052131182 0.71572389105623635 0.75827565638922767 0.78227911679281426 0.84443425979513309 0.88428982000124212 0.90608183821464516 0.96069265782780688 1.1079580952756876 1.1213292445768379 1.1575285560335784 1.2758964511885509 1.3433516322171628 1.4282515700963752 1.4930254059480297 1.6700967531299518 1.7763555821535828 1.8302168685812386 1.8859597346187356 2.0061416005375325 2.1816686419903859 2.2656807868007083 2.3354033295468426 2.3973750388627422 2.4269660978358347 2.4932469677797351 2.5167663899421475 2.6526825306746424 2.7466480353871137 2.8005324833063856 2.8997754054965328 2.9068877791340788 3.1110507609523057 3.1604245456101125 3.2072213220910362 3.2930894411619946 3.3243690125851981 3.3389588906243333 3.4262322473389717 3.5307715668581849 3.6059278583444159 3.7802188003116606 3.8725603592180931 3.9580847055079351 3.9984845023005695 4.0863389624276198 4.5901115534216785 4.6282506666648153 4.8172383626172213 4.9149316604416455 4.9881431620334888 5.1438437014784535 5.5099574630532988 5.5360775752711238 5.6244015354219226 5.8946130100599730 5.9249182194777310 6.3368767306450744 6.7385259315743209 6.7634872798876051 6.7713165517565859 6.7877086433839855 6.9224403072500538 7.0239750784750097 7.2595067532228361 7.2968111162814022 7.4541006223214383 7.5271220166940145 7.9552731608646763 8.0109229752464444 9.0187007647404673 9.1818864495963766 9.3987995734577190 9.7697663217381887 10.159013889275858 14.145463750642451 14.479387113985203 0.10181997582647771 0.12639843578171789 0.16531605554705867 0.38441453338812864 0.43357690665451976 0.45503427237238575 0.55450974501374417 0.57600569074141272 0.71709268770571089 0.72818292873434487 0.82091066536207469 0.88153222834585854 0.93044002105680068 0.98539015752176584 1.0659191290799004 1.2242988299142314 1.2522977906890069 1.4756783747408821 1.5166128937579244 1.6947671916355902 1.8013006503800939 1.8550188391715954 2.1724673316580669 2.2689567068103726 2.3381770572288474 2.3695883264622273 2.4636917925294175 2.4934584092959535 2.6554774353931130 2.7806211117219788 2.9111945618212225 2.9320378115376036 3.1228235327797131 3.1552476538231011 3.1746298915212372 3.2691701486306517 3.3475114735409641 3.3599218433944618 3.5451356265558625 3.6898979359263597 3.8493308001550375 3.9448398661426332 4.0792243795262237 4.5672703099217919 4.6615698331750215 4.8749455879144943 5.2284291867623365 5.5056940717116714 5.5163602311877140 5.5436971942530722 5.8797802541745341 5.9343290585997908 6.7026879450755299 6.7394539899935779 6.7694089827762669 6.8134175447169287 6.8853728685758453 7.2656533181344081 7.2959278373726102 7.4834720411248696 8.2125985940913111 9.0704112280645806 9.1527026971431926 9.5841979008103522 10.247708263711901 14.493469404413229 0.10149057820594283 0.12595325937819946 0.17140742110691115 0.27913665844124241 0.41820350395785072 0.48668126625222452 0.53077429778643648 0.65242901142884679 0.69492640521530047 0.76477696136167939 0.83013289514665578 0.88742796705398519 0.90922196619819073 0.93184092746771019 1.0785982078073013 1.1795554811874922 1.2584302528003981 1.4283680497051392 1.4999432511097950 1.7617459477203987 1.8628568658536349 1.8751255269017733 2.1624382528454444 2.2184911153177764 2.3377610173294543 2.4058846302066126 2.4720491552009456 2.5299591093050200 2.7853497216170369 2.8169415393735751 2.8838214301913605 2.9279385038903434 3.0070987615360023 3.0825737131887867 3.1451586612724949 3.2507097245959886 3.3518553415314516 3.4449273968067318 3.5795179353204731 3.7532582062778794 3.8702389627481857 4.0405334043275376 4.0533570108163337 4.6280910582453112 4.6519640701265486 4.9205758466332412 5.0745494766326811 5.5093415560188879 5.5358980203520378 5.8384463855756490 5.9157542982835150 6.0155860693786956 6.7403901802253650 6.7738649759409464 6.7776638236986697 6.8322550093629602 6.9958947483553873 7.2696491938619330 7.3038219927369816 7.5053664951345960 8.0172137115473401 9.0152933521352914 9.2734059710349417 9.7988558760092470 10.020118467889205 14.505588017187000 0.11075534173398283 0.21256081093891735 0.41862932004150011 0.47503489477766619 0.61614429709109042 0.84563050361320713 0.86646045517145187 0.88390267801328071 0.99552378082323045 1.1335480193880048 1.4481234500448081 1.7436704733859245 1.7990106135693158 1.8656199826294002 2.2586471280266154 2.3106605847937893 2.3914699364746657 2.4899084654876984 2.7389302926279719 2.8771516869788614 2.9293217697434035 3.1273702576246087 3.1743928097499681 3.2809150852893039 3.3072892144581685 3.3670133125452533 3.4957724385049445 3.8483466794463017 4.0803940137273207 4.6258930609382505 4.6731225990662733 5.5091555936242278 5.5364828610072259 5.7571020555422994 5.8838023497976790 5.9195586112979690 6.6887173378823475 6.7421894541169882 6.7654383853812599 6.9647704386404339 7.2677028304253124 7.2978509196988055 9.0100498186537905 9.1402935605673878 9.6594919881757821 + @CHECKOUT-I, Total execution time (CPU/WALL): 589.35/ 124.16 seconds. +--executable xvtran finished with status 0 in 124.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.323179595807 a.u. + E2(AA) = -0.322371845766 a.u. + E2(AB) = -1.500686683664 a.u. + E2(TOT) = -2.145430375195 a.u. + Total MP2 energy = -1715.468609971002 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09061 [ 24 15 247 116]-0.06559 [ 15 24 116 247]-0.06559 +[ 24 21 247 183] 0.06448 [ 21 24 183 247] 0.06448 [ 21 21 183 183]-0.06443 +[ 15 15 116 116]-0.06146 [ 24 9 247 28] 0.05416 [ 9 24 28 247] 0.05416 +[ 21 15 183 116] 0.05178 [ 15 21 116 183] 0.05178 [ 9 9 28 28]-0.05151 +[ 9 21 28 183]-0.05108 [ 21 9 183 28]-0.05108 [ 15 9 116 28] 0.04469 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7266137150. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.76/ 27.13 seconds. +--executable xintprc finished with status 0 in 27.39 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.145430375195 a.u. + The total correlation energy is -1.682026717296 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12954477E+00. + Largest element of DIIS residual : -0.12954477E+00. + The total correlation energy is -2.099548995581 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.16815353E+00. + Largest element of DIIS residual : -0.35567448E-01. + The total correlation energy is -1.923161788825 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.48450298E-01. + Largest element of DIIS residual : -0.15035055E-01. + The total correlation energy is -1.920012379037 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15600842E-01. + Largest element of DIIS residual : -0.88473268E-02. + The total correlation energy is -1.944163708993 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.49729976E-02. + Largest element of DIIS residual : -0.44781699E-02. + The total correlation energy is -1.945354554554 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.37198710E-02. + Largest element of DIIS residual : -0.24019867E-02. + The total correlation energy is -1.944563721844 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.25351667E-02. + Largest element of DIIS residual : -0.14227815E-02. + The total correlation energy is -1.945446401081 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.80747111E-03. + Largest element of DIIS residual : -0.64116580E-03. + The total correlation energy is -1.945647607464 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.68347621E-03. + Largest element of DIIS residual : -0.47623144E-03. + The total correlation energy is -1.945363396232 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.45076510E-03. + Largest element of DIIS residual : -0.36923446E-03. + The total correlation energy is -1.945444155177 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.28131167E-03. + Largest element of DIIS residual : -0.26584906E-03. + The total correlation energy is -1.945449345588 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.22180124E-03. + Largest element of DIIS residual : -0.15174455E-03. + The total correlation energy is -1.945402177111 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15153884E-03. + Largest element of DIIS residual : -0.10026289E-03. + The total correlation energy is -1.945453440847 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12101671E-03. + Largest element of DIIS residual : 0.65165086E-04. + The total correlation energy is -1.945444059368 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.51199374E-04. + Largest element of DIIS residual : 0.29502482E-04. + The total correlation energy is -1.945428845673 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.64374275E-04. + Largest element of DIIS residual : 0.29731654E-04. + The total correlation energy is -1.945443684447 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.56597247E-04. + Largest element of DIIS residual : 0.28380889E-04. + The total correlation energy is -1.945441564803 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.41587739E-04. + Largest element of DIIS residual : 0.22258536E-04. + The total correlation energy is -1.945439045340 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.34173913E-04. + Largest element of DIIS residual : 0.10617022E-04. + The total correlation energy is -1.945441978430 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23041635E-04. + Largest element of DIIS residual : 0.88810093E-05. + The total correlation energy is -1.945439215893 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.57515023E-05. + Largest element of DIIS residual : -0.51359752E-05. + The total correlation energy is -1.945438187343 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.85062635E-05. + Largest element of DIIS residual : -0.29211338E-05. + The total correlation energy is -1.945440124078 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.32652914E-05. + Largest element of DIIS residual : -0.14011668E-05. + The total correlation energy is -1.945438761236 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.14567926E-05. + Largest element of DIIS residual : -0.10586030E-05. + The total correlation energy is -1.945438379549 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.11283381E-05. + Largest element of DIIS residual : -0.87569733E-06. + The total correlation energy is -1.945438946336 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.73642574E-06. + Largest element of DIIS residual : -0.53173177E-06. + The total correlation energy is -1.945438971090 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.44521324E-06. + Largest element of DIIS residual : -0.27309486E-06. + The total correlation energy is -1.945439020555 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.33727743E-06. + Largest element of DIIS residual : 0.21848671E-06. + The total correlation energy is -1.945439212278 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.16073251E-06. + Largest element of DIIS residual : -0.15615024E-06. + The total correlation energy is -1.945439104950 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.13862681E-06. + Largest element of DIIS residual : 0.44515164E-07. + The total correlation energy is -1.945439124498 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.52800779E-07. + Largest element of DIIS residual : -0.59334028E-07. + The total correlation energy is -1.945439160998 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.52402125E-07. + Largest element of DIIS residual : 0.50026462E-07. + The total correlation energy is -1.945439144088 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.38491614E-07. + Largest element of DIIS residual : 0.30545457E-07. + The total correlation energy is -1.945439138480 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.44933019E-07. + Largest element of DIIS residual : 0.28220943E-07. + The total correlation energy is -1.945439140928 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.29179402E-07. + Largest element of DIIS residual : 0.24415769E-07. + The total correlation energy is -1.945439129206 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.15371990E-07. + Largest element of DIIS residual : 0.16298449E-07. + The total correlation energy is -1.945439135587 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : 0.17907664E-07. + Largest element of DIIS residual : 0.67677646E-08. + The total correlation energy is -1.945439138115 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : 0.45265008E-08. + Largest element of DIIS residual : 0.56834374E-08. + Amplitude equations converged in 38iterations. + The total correlation energy is -1.945439137831 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.11002 [ 8 29 ]-0.10041 [ 8 32 ] 0.10035 +[ 24 247 ]-0.06752 [ 22 247 ]-0.05339 [ 21 183 ] 0.05267 +[ 9 25 ]-0.05193 [ 9 28 ] 0.05009 [ 9 29 ]-0.04698 +[ 7 28 ] 0.04236 [ 19 183 ]-0.04051 [ 18 182 ]-0.04046 +[ 12 116 ]-0.03996 [ 8 25 ] 0.03994 [ 23 248 ]-0.03849 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2938652271. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06513 [ 15 15 116 116]-0.04880 [ 21 21 183 183]-0.04238 +[ 24 15 247 116]-0.04067 [ 15 24 116 247]-0.04067 [ 9 9 28 28]-0.03866 +[ 24 21 247 183] 0.03545 [ 21 24 183 247] 0.03545 [ 21 9 183 28]-0.03158 +[ 9 21 28 183]-0.03158 [ 9 9 28 25] 0.03143 [ 9 9 25 28] 0.03143 +[ 9 9 25 25]-0.03063 [ 21 15 183 116] 0.03006 [ 15 21 116 183] 0.03006 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6942118320. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.145430375195 -1715.468609971002 DIIS + 1 -1.682026717296 -1715.005206313103 DIIS + 2 -2.099548995581 -1715.422728591388 DIIS + 3 -1.923161788825 -1715.246341384631 DIIS + 4 -1.920012379037 -1715.243191974844 DIIS + 5 -1.944163708993 -1715.267343304800 DIIS + 6 -1.945354554554 -1715.268534150361 DIIS + 7 -1.944563721844 -1715.267743317650 DIIS + 8 -1.945446401081 -1715.268625996887 DIIS + 9 -1.945647607464 -1715.268827203271 DIIS + 10 -1.945363396232 -1715.268542992039 DIIS + 11 -1.945444155177 -1715.268623750983 DIIS + 12 -1.945449345588 -1715.268628941395 DIIS + 13 -1.945402177111 -1715.268581772918 DIIS + 14 -1.945453440847 -1715.268633036654 DIIS + 15 -1.945444059368 -1715.268623655174 DIIS + 16 -1.945428845673 -1715.268608441480 DIIS + 17 -1.945443684447 -1715.268623280253 DIIS + 18 -1.945441564803 -1715.268621160610 DIIS + 19 -1.945439045340 -1715.268618641147 DIIS + 20 -1.945441978430 -1715.268621574237 DIIS + 21 -1.945439215893 -1715.268618811700 DIIS + 22 -1.945438187343 -1715.268617783150 DIIS + 23 -1.945440124078 -1715.268619719884 DIIS + 24 -1.945438761236 -1715.268618357043 DIIS + 25 -1.945438379549 -1715.268617975356 DIIS + 26 -1.945438946336 -1715.268618542143 DIIS + 27 -1.945438971090 -1715.268618566897 DIIS + 28 -1.945439020555 -1715.268618616362 DIIS + 29 -1.945439212278 -1715.268618808085 DIIS + 30 -1.945439104950 -1715.268618700757 DIIS + 31 -1.945439124498 -1715.268618720305 DIIS + 32 -1.945439160998 -1715.268618756805 DIIS + 33 -1.945439144088 -1715.268618739895 DIIS + 34 -1.945439138480 -1715.268618734287 DIIS + 35 -1.945439140928 -1715.268618736735 DIIS + 36 -1.945439129206 -1715.268618725013 DIIS + 37 -1.945439135587 -1715.268618731393 DIIS + 38 -1.945439137831 -1715.268618733638 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.268618733638 + E(CCSD + T(CCSD)) = -1715.445287967240 + E(CCSD(T)) = -1715.407620087292 + @CHECKOUT-I, Total execution time (CPU/WALL): 157951.59/ 5222.74 seconds. +--executable xvcc finished with status 0 in 5222.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.96645065E-01. + Largest element of DIIS residual : 0.96645065E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.10563201E+00. + Largest element of DIIS residual : -0.11872183E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.18721773E-01. + Largest element of DIIS residual : 0.11012439E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.77543686E-02. + Largest element of DIIS residual : 0.49841614E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.76850564E-02. + Largest element of DIIS residual : 0.62886485E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.47162331E-02. + Largest element of DIIS residual : 0.32778901E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.44438757E-02. + Largest element of DIIS residual : 0.27471181E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.24147669E-02. + Largest element of DIIS residual : 0.13939512E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.16352921E-02. + Largest element of DIIS residual : 0.78185768E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.77279739E-03. + Largest element of DIIS residual : -0.37023316E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.38340357E-03. + Largest element of DIIS residual : -0.26407977E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.21635665E-03. + Largest element of DIIS residual : -0.17550060E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.13834621E-03. + Largest element of DIIS residual : -0.12191775E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.97763504E-04. + Largest element of DIIS residual : 0.71712065E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.65188849E-04. + Largest element of DIIS residual : 0.58072713E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63471634E-04. + Largest element of DIIS residual : 0.64123514E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.46778775E-04. + Largest element of DIIS residual : 0.35535495E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.49936116E-04. + Largest element of DIIS residual : 0.34260480E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.34367832E-04. + Largest element of DIIS residual : 0.18496505E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.24566407E-04. + Largest element of DIIS residual : 0.91858451E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12769520E-04. + Largest element of DIIS residual : 0.54454384E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.43567829E-05. + Largest element of DIIS residual : 0.29256383E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.34121623E-05. + Largest element of DIIS residual : 0.21356002E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.14143921E-05. + Largest element of DIIS residual : 0.14533312E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.16550330E-05. + Largest element of DIIS residual : 0.11427105E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.10630738E-05. + Largest element of DIIS residual : 0.95219384E-06. + Convergence information after 27 iterations: + Largest element of residual vector : 0.99811752E-06. + Largest element of DIIS residual : 0.65633380E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.69249530E-06. + Largest element of DIIS residual : 0.34651087E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.38643809E-06. + Largest element of DIIS residual : 0.17967053E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.17338795E-06. + Largest element of DIIS residual : -0.80353176E-07. + Convergence information after 31 iterations: + Largest element of residual vector : 0.69694538E-07. + Largest element of DIIS residual : -0.45921458E-07. + Convergence information after 32 iterations: + Largest element of residual vector : -0.40160114E-07. + Largest element of DIIS residual : -0.21360864E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.20223316E-07. + Largest element of DIIS residual : 0.17880575E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.21227041E-07. + Largest element of DIIS residual : 0.16980901E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.13603827E-07. + Largest element of DIIS residual : 0.12106541E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.15513884E-07. + Largest element of DIIS residual : 0.97890154E-08. + Amplitude equations converged in 36 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9383.09/ 455.72 seconds. +--executable xlambda finished with status 0 in 455.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.17 seconds. +--executable xprepfc2f finished with status 0 in 0.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.323179595806778 0.0000000000D+00 + + + calling reload -8941927683645 -8941927683953 -8941927575867 -8941927481003 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000099 + E(SCF)= -1713.323179595806778 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3114805765 -7110.6468847895 A1 A1 (1) + 2 2 -31.8828997117 -867.5778079582 A1 A1 (1) + 3 109 -27.3739241676 -744.8823456874 B1 B1 (2) + 4 185 -27.3611281374 -744.5341480039 B2 B2 (3) + 5 3 -27.3508360877 -744.2540870926 A1 A1 (1) + 6 110 -20.6772408289 -562.6563278483 E B1 (2) + 7 4 -20.6772404998 -562.6563188931 E A1 (1) + 8 186 -20.6453492243 -561.7885131699 E B2 (3) + 9 5 -20.6453491331 -561.7885106890 E A1 (1) + 10 111 -11.4006935200 -310.2286423996 E B1 (2) + 11 6 -11.4006925006 -310.2286146594 E A1 (1) + 12 187 -11.3761375595 -309.5604407422 E B2 (3) + 13 7 -11.3761370974 -309.5604281675 E A1 (1) + 14 8 -4.0839357681 -111.1295419670 A1 A1 (1) + 15 112 -2.6778782921 -72.8687729051 B1 B1 (2) + 16 188 -2.6696384571 -72.6445555965 B2 B2 (3) + 17 9 -2.6533908125 -72.2024347080 A1 A1 (1) + 18 10 -1.5101062431 -41.0920799564 A1 A1 (1) + 19 113 -1.5099890069 -41.0888897961 B1 B1 (2) + 20 11 -1.4867332938 -40.4560696716 A1 A1 (1) + 21 189 -1.4866010401 -40.4524708653 B2 B2 (3) + 22 12 -0.8443656236 -22.9763567126 A1 A1 (1) + 23 114 -0.8197445495 -22.3063832253 B1 B1 (2) + 24 13 -0.7971727997 -21.6921746888 A1 A1 (1) + 25 190 -0.7959744251 -21.6595652586 B2 B2 (3) + 26 14 -0.7089959749 -19.2927613012 A1 A1 (1) + 27 261 -0.6594386431 -17.9442377458 A2 A2 (4) + 28 191 -0.6555590958 -17.8386698973 B2 B2 (3) + 29 115 -0.6534345632 -17.7808584260 B1 B1 (2) + 30 116 -0.6452553086 -17.5582895933 B1 B1 (2) + 31 15 -0.6426740945 -17.4880511864 A1 A1 (1) + 32 16 -0.6283743583 -17.0989355836 A1 A1 (1) + 33 192 -0.6281583709 -17.0930582664 B2 B2 (3) + 34 262 -0.6187971137 -16.8383255086 A2 A2 (4) + 35 193 -0.6119621161 -16.6523357687 B2 B2 (3) + 36 17 -0.5998368614 -16.3223908132 A1 A1 (1) + 37 117 -0.5995947738 -16.3158032749 B1 B1 (2) + 38 118 -0.4348019324 -11.8315620860 B1 B1 (2) + 39 263 -0.4299105834 -11.6984617114 A2 A2 (4) + 40 18 -0.3603502785 -9.8056295870 A1 A1 (1) + 41 194 -0.3285691089 -8.9408199945 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0068505078 0.1864117955 A1 A1 (1) + 43 20 0.0736586069 2.0043525936 A1 A1 (1) + 44 195 0.1014905782 2.7616990350 B2 B2 (3) + 45 119 0.1018199758 2.7706624000 B1 B1 (2) + 46 264 0.1107553417 3.0138060675 A2 A2 (4) + 47 21 0.1197614412 3.2588744942 A1 A1 (1) + 48 196 0.1259532594 3.4273624314 B2 B2 (3) + 49 120 0.1263984358 3.4394762972 B1 B1 (2) + 50 22 0.1515130271 4.1228790703 A1 A1 (1) + 51 121 0.1653160555 4.4984785697 B1 B1 (2) + 52 197 0.1714074211 4.6642330533 B2 B2 (3) + 53 265 0.2125608109 5.7840737223 A2 A2 (4) + 54 23 0.2518045058 6.8519489489 A1 A1 (1) + 55 24 0.2786457132 7.5823353334 A1 A1 (1) + 56 198 0.2791366584 7.5956946338 B2 B2 (3) + 57 25 0.3527316496 9.5983161537 A1 A1 (1) + 58 122 0.3844145334 10.4604512526 B1 B1 (2) + 59 26 0.3852701712 10.4837343405 A1 A1 (1) + 60 199 0.4182035040 11.3798958854 B2 B2 (3) + 61 266 0.4186293200 11.3914829301 A2 A2 (4) + 62 27 0.4295841667 11.6895794624 A1 A1 (1) + 63 123 0.4335769067 11.7982274404 B1 B1 (2) + 64 124 0.4550342724 12.3821120457 B1 B1 (2) + 65 28 0.4682063103 12.7405414188 A1 A1 (1) + 66 267 0.4750348948 12.9263566502 A2 A2 (4) + 67 200 0.4866812663 13.2432705296 B2 B2 (3) + 68 29 0.5177189312 14.0878483292 A1 A1 (1) + 69 201 0.5307742978 14.4431029159 B2 B2 (3) + 70 125 0.5545097450 15.0889772706 B1 B1 (2) + 71 30 0.5674583111 15.4413256682 A1 A1 (1) + 72 126 0.5760056907 15.6739116913 B1 B1 (2) + 73 31 0.6002849398 16.3345836456 A1 A1 (1) + 74 268 0.6161442971 16.7661386979 A2 A2 (4) + 75 32 0.6424156805 17.4810193848 A1 A1 (1) + 76 202 0.6524290114 17.7534959713 B2 B2 (3) + 77 203 0.6949264052 18.9099088471 B2 B2 (3) + 78 33 0.7157238911 19.4758372081 A1 A1 (1) + 79 127 0.7170926877 19.5130840585 B1 B1 (2) + 80 128 0.7281829287 19.8148648591 B1 B1 (2) + 81 34 0.7582756564 20.6337296089 A1 A1 (1) + 82 204 0.7647769614 20.8106391111 B2 B2 (3) + 83 35 0.7822791168 21.2868969729 A1 A1 (1) + 84 129 0.8209106654 22.3381148523 B1 B1 (2) + 85 205 0.8301328951 22.5890644828 B2 B2 (3) + 86 36 0.8444342598 22.9782243994 A1 A1 (1) + 87 269 0.8456305036 23.0107758486 A2 A2 (4) + 88 270 0.8664604552 23.5775876466 A2 A2 (4) + 89 130 0.8815322283 23.9877114450 B1 B1 (2) + 90 271 0.8839026780 24.0522146597 A2 A2 (4) + 91 37 0.8842898200 24.0627493288 A1 A1 (1) + 92 206 0.8874279671 24.1481426514 B2 B2 (3) + 93 38 0.9060818382 24.6557402914 A1 A1 (1) + 94 207 0.9092219662 24.7411875179 B2 B2 (3) + 95 131 0.9304400211 25.3185601437 B1 B1 (2) + 96 208 0.9318409275 25.3566807451 B2 B2 (3) + 97 39 0.9606926578 26.1417762417 A1 A1 (1) + 98 132 0.9853901575 26.8138293749 B1 B1 (2) + 99 272 0.9955237808 27.0895792838 A2 A2 (4) + 100 133 1.0659191291 29.0051340948 B1 B1 (2) + 101 209 1.0785982078 29.3501493672 B2 B2 (3) + 102 40 1.1079580953 30.1490725217 A1 A1 (1) + 103 41 1.1213292446 30.5129199918 A1 A1 (1) + 104 273 1.1335480194 30.8454097579 A2 A2 (4) + 105 42 1.1575285560 31.4979533347 A1 A1 (1) + 106 210 1.1795554812 32.0973364402 B2 B2 (3) + 107 134 1.2242988299 33.3148648570 B1 B1 (2) + 108 135 1.2522977907 34.0767553134 B1 B1 (2) + 109 211 1.2584302528 34.2436280911 B2 B2 (3) + 110 43 1.2758964512 34.7189075120 A1 A1 (1) + 111 44 1.3433516322 36.5544563053 A1 A1 (1) + 112 45 1.4282515701 38.8647010655 A1 A1 (1) + 113 212 1.4283680497 38.8678706368 B2 B2 (3) + 114 274 1.4481234500 39.4054424097 A2 A2 (4) + 115 136 1.4756783747 40.1552500302 B1 B1 (2) + 116 46 1.4930254059 40.6272867472 A1 A1 (1) + 117 213 1.4999432511 40.8155308842 B2 B2 (3) + 118 137 1.5166128938 41.2691349214 B1 B1 (2) + 119 47 1.6700967531 45.4456430645 A1 A1 (1) + 120 138 1.6947671916 46.1169598253 B1 B1 (2) + 121 275 1.7436704734 47.4476857746 A2 A2 (4) + 122 214 1.7617459477 47.9395444368 B2 B2 (3) + 123 48 1.7763555822 48.3370928007 A1 A1 (1) + 124 276 1.7990106136 48.9535675465 A2 A2 (4) + 125 139 1.8013006504 49.0158826162 B1 B1 (2) + 126 49 1.8302168686 49.8027329161 A1 A1 (1) + 127 140 1.8550188392 50.4776288469 B1 B1 (2) + 128 215 1.8628568659 50.6909123961 B2 B2 (3) + 129 277 1.8656199826 50.7661006260 A2 A2 (4) + 130 216 1.8751255269 51.0247596357 B2 B2 (3) + 131 50 1.8859597346 51.3195734157 A1 A1 (1) + 132 51 2.0061416005 54.5898882469 A1 A1 (1) + 133 217 2.1624382528 58.8429363770 B2 B2 (3) + 134 141 2.1724673317 59.1158414857 B1 B1 (2) + 135 52 2.1816686420 59.3662218690 A1 A1 (1) + 136 218 2.2184911153 60.3682123084 B2 B2 (3) + 137 278 2.2586471280 61.4609129660 A2 A2 (4) + 138 53 2.2656807868 61.6523085516 A1 A1 (1) + 139 142 2.2689567068 61.7414508670 B1 B1 (2) + 140 279 2.3106605848 62.8762710801 A2 A2 (4) + 141 54 2.3354033295 63.5495553939 A1 A1 (1) + 142 219 2.3377610173 63.6137113401 B2 B2 (3) + 143 143 2.3381770572 63.6250323613 B1 B1 (2) + 144 144 2.3695883265 64.4797764515 B1 B1 (2) + 145 280 2.3914699365 65.0752053310 A2 A2 (4) + 146 55 2.3973750389 65.2358913361 A1 A1 (1) + 147 220 2.4058846302 65.4674490887 B2 B2 (3) + 148 56 2.4269660978 66.0411049870 A1 A1 (1) + 149 145 2.4636917925 67.0404619460 B1 B1 (2) + 150 221 2.4720491552 67.2678773458 B2 B2 (3) + 151 281 2.4899084655 67.7538538853 A2 A2 (4) + 152 57 2.4932469678 67.8446991511 A1 A1 (1) + 153 146 2.4934584093 67.8504527673 B1 B1 (2) + 154 58 2.5167663899 68.4846951649 A1 A1 (1) + 155 222 2.5299591093 68.8436873096 B2 B2 (3) + 156 59 2.6526825307 72.1831613807 A1 A1 (1) + 157 147 2.6554774354 72.2592146045 B1 B1 (2) + 158 282 2.7389302926 74.5300822986 A2 A2 (4) + 159 60 2.7466480354 74.7400927558 A1 A1 (1) + 160 148 2.7806211117 75.6645471612 B1 B1 (2) + 161 223 2.7853497216 75.7932191780 B2 B2 (3) + 162 61 2.8005324833 76.2063631274 A1 A1 (1) + 163 224 2.8169415394 76.6528762433 B2 B2 (3) + 164 283 2.8771516870 78.2912776543 A2 A2 (4) + 165 225 2.8838214302 78.4727705941 B2 B2 (3) + 166 62 2.8997754055 78.9069003329 A1 A1 (1) + 167 63 2.9068877791 79.1004378588 A1 A1 (1) + 168 149 2.9111945618 79.2176313737 B1 B1 (2) + 169 226 2.9279385039 79.6732572010 B2 B2 (3) + 170 284 2.9293217697 79.7108977785 A2 A2 (4) + 171 150 2.9320378115 79.7848050330 B1 B1 (2) + 172 227 3.0070987615 81.8273173218 B2 B2 (3) + 173 228 3.0825737132 83.8810951683 B2 B2 (3) + 174 64 3.1110507610 84.6559950331 A1 A1 (1) + 175 151 3.1228235328 84.9763484410 B1 B1 (2) + 176 285 3.1273702576 85.1000711140 A2 A2 (4) + 177 229 3.1451586613 85.5841181857 B2 B2 (3) + 178 152 3.1552476538 85.8586536301 B1 B1 (2) + 179 65 3.1604245456 85.9995240174 A1 A1 (1) + 180 286 3.1743928097 86.3796198083 A2 A2 (4) + 181 153 3.1746298915 86.3860711313 B1 B1 (2) + 182 66 3.2072213221 87.2729290441 A1 A1 (1) + 183 230 3.2507097246 88.4563086381 B2 B2 (3) + 184 154 3.2691701486 88.9586423142 B1 B1 (2) + 185 287 3.2809150853 89.2782382887 A2 A2 (4) + 186 67 3.2930894412 89.6095193540 A1 A1 (1) + 187 288 3.3072892145 89.9959148293 A2 A2 (4) + 188 68 3.3243690126 90.4606797645 A1 A1 (1) + 189 69 3.3389588906 90.8576905296 A1 A1 (1) + 190 155 3.3475114735 91.0904181424 B1 B1 (2) + 191 231 3.3518553415 91.2086207998 B2 B2 (3) + 192 156 3.3599218434 91.4281214746 B1 B1 (2) + 193 289 3.3670133125 91.6210901606 A2 A2 (4) + 194 70 3.4262322473 93.2325192998 A1 A1 (1) + 195 232 3.4449273968 93.7412401797 B2 B2 (3) + 196 290 3.4957724385 95.1248041033 A2 A2 (4) + 197 71 3.5307715669 96.0771788036 A1 A1 (1) + 198 157 3.5451356266 96.4680447392 B1 B1 (2) + 199 233 3.5795179353 97.4036349252 B2 B2 (3) + 200 72 3.6059278583 98.1222854662 A1 A1 (1) + 201 158 3.6898979359 100.4072274414 B1 B1 (2) + 202 234 3.7532582063 102.1313480502 B2 B2 (3) + 203 73 3.7802188003 102.8649831112 A1 A1 (1) + 204 291 3.8483466794 104.7188369505 A2 A2 (4) + 205 159 3.8493308002 104.7456162364 B1 B1 (2) + 206 235 3.8702389627 105.3145562650 B2 B2 (3) + 207 74 3.8725603592 105.3777246743 A1 A1 (1) + 208 160 3.9448398661 107.3445500492 B1 B1 (2) + 209 75 3.9580847055 107.7049604513 A1 A1 (1) + 210 76 3.9984845023 108.8042948111 A1 A1 (1) + 211 236 4.0405334043 109.9485036057 B2 B2 (3) + 212 237 4.0533570108 110.2974516784 B2 B2 (3) + 213 161 4.0792243795 111.0013385659 B1 B1 (2) + 214 292 4.0803940137 111.0331659306 A2 A2 (4) + 215 77 4.0863389624 111.1949362090 A1 A1 (1) + 216 162 4.5672703099 124.2817434947 B1 B1 (2) + 217 78 4.5901115534 124.9032853289 A1 A1 (1) + 218 293 4.6258930609 125.8769496486 A2 A2 (4) + 219 238 4.6280910582 125.9367601960 B2 B2 (3) + 220 79 4.6282506667 125.9411033619 A1 A1 (1) + 221 239 4.6519640701 126.5863778752 B2 B2 (3) + 222 163 4.6615698332 126.8477639764 B1 B1 (2) + 223 294 4.6731225991 127.1621307184 A2 A2 (4) + 224 80 4.8172383626 131.0837200144 A1 A1 (1) + 225 164 4.8749455879 132.6540134469 B1 B1 (2) + 226 81 4.9149316604 133.7420897971 A1 A1 (1) + 227 240 4.9205758466 133.8956759115 B2 B2 (3) + 228 82 4.9881431620 135.7342760362 A1 A1 (1) + 229 241 5.0745494766 138.0855113909 B2 B2 (3) + 230 83 5.1438437015 139.9711031106 A1 A1 (1) + 231 165 5.2284291868 142.2727911807 B1 B1 (2) + 232 166 5.5056940717 149.8175522685 B1 B1 (2) + 233 295 5.5091555936 149.9117450684 A2 A2 (4) + 234 242 5.5093415560 149.9168053624 B2 B2 (3) + 235 84 5.5099574631 149.9335650448 A1 A1 (1) + 236 167 5.5163602312 150.1077932234 B1 B1 (2) + 237 243 5.5358980204 150.6394434951 B2 B2 (3) + 238 85 5.5360775753 150.6443294328 A1 A1 (1) + 239 296 5.5364828610 150.6553578184 A2 A2 (4) + 240 168 5.5436971943 150.8516698063 B1 B1 (2) + 241 86 5.6244015354 153.0477465759 A1 A1 (1) + 242 297 5.7571020555 156.6587113063 A2 A2 (4) + 243 244 5.8384463856 158.8722030582 B2 B2 (3) + 244 169 5.8797802542 159.9969548041 B1 B1 (2) + 245 298 5.8838023498 160.1064015902 A2 A2 (4) + 246 87 5.8946130101 160.4005746114 A1 A1 (1) + 247 245 5.9157542983 160.9758583108 B2 B2 (3) + 248 299 5.9195586113 161.0793789308 A2 A2 (4) + 249 88 5.9249182195 161.2252212839 A1 A1 (1) + 250 170 5.9343290586 161.4813032353 B1 B1 (2) + 251 246 6.0155860694 163.6924189096 B2 B2 (3) + 252 89 6.3368767306 172.4351822761 A1 A1 (1) + 253 300 6.6887173379 182.0092519353 A2 A2 (4) + 254 171 6.7026879451 182.3894114840 B1 B1 (2) + 255 90 6.7385259316 183.3646126749 A1 A1 (1) + 256 172 6.7394539900 183.3898664284 B1 B1 (2) + 257 247 6.7403901802 183.4153414597 B2 B2 (3) + 258 301 6.7421894541 183.4643021914 A2 A2 (4) + 259 91 6.7634872799 184.0438454940 A1 A1 (1) + 260 302 6.7654383854 184.0969377737 A2 A2 (4) + 261 173 6.7694089828 184.2049832217 B1 B1 (2) + 262 92 6.7713165518 184.2568908126 A1 A1 (1) + 263 248 6.7738649759 184.3262369602 B2 B2 (3) + 264 249 6.7776638237 184.4296088630 B2 B2 (3) + 265 93 6.7877086434 184.7029423026 A1 A1 (1) + 266 174 6.8134175447 185.4025170736 B1 B1 (2) + 267 250 6.8322550094 185.9151105463 B2 B2 (3) + 268 175 6.8853728686 187.3605209788 B1 B1 (2) + 269 94 6.9224403073 188.3691772642 A1 A1 (1) + 270 303 6.9647704386 189.5210386988 A2 A2 (4) + 271 251 6.9958947484 190.3679742235 B2 B2 (3) + 272 95 7.0239750785 191.1320788524 A1 A1 (1) + 273 96 7.2595067532 197.5412215568 A1 A1 (1) + 274 176 7.2656533181 197.7084780912 B1 B1 (2) + 275 304 7.2677028304 197.7642481560 A2 A2 (4) + 276 252 7.2696491939 197.8172113977 B2 B2 (3) + 277 177 7.2959278374 198.5322896415 B1 B1 (2) + 278 97 7.2968111163 198.5563248825 A1 A1 (1) + 279 305 7.2978509197 198.5846193720 A2 A2 (4) + 280 253 7.3038219927 198.7471005297 B2 B2 (3) + 281 98 7.4541006223 202.8363899362 A1 A1 (1) + 282 178 7.4834720411 203.6356268742 B1 B1 (2) + 283 254 7.5053664951 204.2314052566 B2 B2 (3) + 284 99 7.5271220167 204.8234030948 A1 A1 (1) + 285 100 7.9552731609 216.4739880320 A1 A1 (1) + 286 101 8.0109229752 217.9882964673 A1 A1 (1) + 287 255 8.0172137115 218.1594761047 B2 B2 (3) + 288 179 8.2125985941 223.4761690541 B1 B1 (2) + 289 306 9.0100498187 245.1759200685 A2 A2 (4) + 290 256 9.0152933521 245.3186038684 B2 B2 (3) + 291 102 9.0187007647 245.4113242792 A1 A1 (1) + 292 180 9.0704112281 246.8184375225 B1 B1 (2) + 293 307 9.1402935606 248.7200324652 A2 A2 (4) + 294 181 9.1527026971 249.0577022382 B1 B1 (2) + 295 103 9.1818864496 249.8518325152 A1 A1 (1) + 296 257 9.2734059710 252.3422053017 B2 B2 (3) + 297 104 9.3987995735 255.7543386931 A1 A1 (1) + 298 182 9.5841979008 260.7992836604 B1 B1 (2) + 299 308 9.6594919882 262.8481399395 A2 A2 (4) + 300 105 9.7697663217 265.8488571092 A1 A1 (1) + 301 258 9.7988558760 266.6404241234 B2 B2 (3) + 302 259 10.0201184679 272.6612853432 B2 B2 (3) + 303 106 10.1590138893 276.4408219070 A1 A1 (1) + 304 183 10.2477082637 278.8543185352 B1 B1 (2) + 305 107 14.1454637506 384.9176374895 A1 A1 (1) + 306 108 14.4793871140 394.0041541557 A1 A1 (1) + 307 184 14.4934694044 394.3873527597 B1 B1 (2) + 308 260 14.5055880172 394.7171169781 B2 B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 23.64/ 3.51 seconds. +--executable xvscf finished with status 0 in 3.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24795713 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52653712 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101762314 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 81972236 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3114806 1 155 2.2689567 2 + 2 -31.8828997 1 156 2.3381771 2 + 3 -27.3508361 1 157 2.3695883 2 + 4 -20.6772405 1 158 2.4636918 2 + 5 -20.6453491 1 159 2.4934584 2 + 6 -11.4006925 1 160 2.6554774 2 + 7 -11.3761371 1 161 2.7806211 2 + 8 -4.0839358 1 162 2.9111946 2 + 9 -2.6533908 1 163 2.9320378 2 + 10 -1.5101062 1 164 3.1228235 2 + 11 -1.4867333 1 165 3.1552477 2 + 12 -0.8443656 1 166 3.1746299 2 + 13 -0.7971728 1 167 3.2691701 2 + 14 -0.7089960 1 168 3.3475115 2 + 15 -0.6426741 1 169 3.3599218 2 + 16 -0.6283744 1 170 3.5451356 2 + 17 -0.5998369 1 171 3.6898979 2 + 18 -0.3603503 1 172 3.8493308 2 + 19 -27.3739242 2 173 3.9448399 2 + 20 -20.6772408 2 174 4.0792244 2 + 21 -11.4006935 2 175 4.5672703 2 + 22 -2.6778783 2 176 4.6615698 2 + 23 -1.5099890 2 177 4.8749456 2 + 24 -0.8197445 2 178 5.2284292 2 + 25 -0.6534346 2 179 5.5056941 2 + 26 -0.6452553 2 180 5.5163602 2 + 27 -0.5995948 2 181 5.5436972 2 + 28 -0.4348019 2 182 5.8797803 2 + 29 -27.3611281 3 183 5.9343291 2 + 30 -20.6453492 3 184 6.7026879 2 + 31 -11.3761376 3 185 6.7394540 2 + 32 -2.6696385 3 186 6.7694090 2 + 33 -1.4866010 3 187 6.8134175 2 + 34 -0.7959744 3 188 6.8853729 2 + 35 -0.6555591 3 189 7.2656533 2 + 36 -0.6281584 3 190 7.2959278 2 + 37 -0.6119621 3 191 7.4834720 2 + 38 -0.3285691 3 192 8.2125986 2 + 39 -0.6594386 4 193 9.0704112 2 + 40 -0.6187971 4 194 9.1527027 2 + 41 -0.4299106 4 195 9.5841979 2 + 42 0.0068505 1 196 10.2477083 2 + 43 0.0736586 1 197 14.4934694 2 + 44 0.1197614 1 198 0.1014906 3 + 45 0.1515130 1 199 0.1259533 3 + 46 0.2518045 1 200 0.1714074 3 + 47 0.2786457 1 201 0.2791367 3 + 48 0.3527316 1 202 0.4182035 3 + 49 0.3852702 1 203 0.4866813 3 + 50 0.4295842 1 204 0.5307743 3 + 51 0.4682063 1 205 0.6524290 3 + 52 0.5177189 1 206 0.6949264 3 + 53 0.5674583 1 207 0.7647770 3 + 54 0.6002849 1 208 0.8301329 3 + 55 0.6424157 1 209 0.8874280 3 + 56 0.7157239 1 210 0.9092220 3 + 57 0.7582757 1 211 0.9318409 3 + 58 0.7822791 1 212 1.0785982 3 + 59 0.8444343 1 213 1.1795555 3 + 60 0.8842898 1 214 1.2584303 3 + 61 0.9060818 1 215 1.4283680 3 + 62 0.9606927 1 216 1.4999433 3 + 63 1.1079581 1 217 1.7617459 3 + 64 1.1213292 1 218 1.8628569 3 + 65 1.1575286 1 219 1.8751255 3 + 66 1.2758965 1 220 2.1624383 3 + 67 1.3433516 1 221 2.2184911 3 + 68 1.4282516 1 222 2.3377610 3 + 69 1.4930254 1 223 2.4058846 3 + 70 1.6700968 1 224 2.4720492 3 + 71 1.7763556 1 225 2.5299591 3 + 72 1.8302169 1 226 2.7853497 3 + 73 1.8859597 1 227 2.8169415 3 + 74 2.0061416 1 228 2.8838214 3 + 75 2.1816686 1 229 2.9279385 3 + 76 2.2656808 1 230 3.0070988 3 + 77 2.3354033 1 231 3.0825737 3 + 78 2.3973750 1 232 3.1451587 3 + 79 2.4269661 1 233 3.2507097 3 + 80 2.4932470 1 234 3.3518553 3 + 81 2.5167664 1 235 3.4449274 3 + 82 2.6526825 1 236 3.5795179 3 + 83 2.7466480 1 237 3.7532582 3 + 84 2.8005325 1 238 3.8702390 3 + 85 2.8997754 1 239 4.0405334 3 + 86 2.9068878 1 240 4.0533570 3 + 87 3.1110508 1 241 4.6280911 3 + 88 3.1604245 1 242 4.6519641 3 + 89 3.2072213 1 243 4.9205758 3 + 90 3.2930894 1 244 5.0745495 3 + 91 3.3243690 1 245 5.5093416 3 + 92 3.3389589 1 246 5.5358980 3 + 93 3.4262322 1 247 5.8384464 3 + 94 3.5307716 1 248 5.9157543 3 + 95 3.6059279 1 249 6.0155861 3 + 96 3.7802188 1 250 6.7403902 3 + 97 3.8725604 1 251 6.7738650 3 + 98 3.9580847 1 252 6.7776638 3 + 99 3.9984845 1 253 6.8322550 3 + 100 4.0863390 1 254 6.9958947 3 + 101 4.5901116 1 255 7.2696492 3 + 102 4.6282507 1 256 7.3038220 3 + 103 4.8172384 1 257 7.5053665 3 + 104 4.9149317 1 258 8.0172137 3 + 105 4.9881432 1 259 9.0152934 3 + 106 5.1438437 1 260 9.2734060 3 + 107 5.5099575 1 261 9.7988559 3 + 108 5.5360776 1 262 10.0201185 3 + 109 5.6244015 1 263 14.5055880 3 + 110 5.8946130 1 264 0.1107553 4 + 111 5.9249182 1 265 0.2125608 4 + 112 6.3368767 1 266 0.4186293 4 + 113 6.7385259 1 267 0.4750349 4 + 114 6.7634873 1 268 0.6161443 4 + 115 6.7713166 1 269 0.8456305 4 + 116 6.7877086 1 270 0.8664605 4 + 117 6.9224403 1 271 0.8839027 4 + 118 7.0239751 1 272 0.9955238 4 + 119 7.2595068 1 273 1.1335480 4 + 120 7.2968111 1 274 1.4481235 4 + 121 7.4541006 1 275 1.7436705 4 + 122 7.5271220 1 276 1.7990106 4 + 123 7.9552732 1 277 1.8656200 4 + 124 8.0109230 1 278 2.2586471 4 + 125 9.0187008 1 279 2.3106606 4 + 126 9.1818864 1 280 2.3914699 4 + 127 9.3987996 1 281 2.4899085 4 + 128 9.7697663 1 282 2.7389303 4 + 129 10.1590139 1 283 2.8771517 4 + 130 14.1454638 1 284 2.9293218 4 + 131 14.4793871 1 285 3.1273703 4 + 132 0.1018200 2 286 3.1743928 4 + 133 0.1263984 2 287 3.2809151 4 + 134 0.1653161 2 288 3.3072892 4 + 135 0.3844145 2 289 3.3670133 4 + 136 0.4335769 2 290 3.4957724 4 + 137 0.4550343 2 291 3.8483467 4 + 138 0.5545097 2 292 4.0803940 4 + 139 0.5760057 2 293 4.6258931 4 + 140 0.7170927 2 294 4.6731226 4 + 141 0.7281829 2 295 5.5091556 4 + 142 0.8209107 2 296 5.5364829 4 + 143 0.8815322 2 297 5.7571021 4 + 144 0.9304400 2 298 5.8838023 4 + 145 0.9853902 2 299 5.9195586 4 + 146 1.0659191 2 300 6.6887173 4 + 147 1.2242988 2 301 6.7421895 4 + 148 1.2522978 2 302 6.7654384 4 + 149 1.4756784 2 303 6.9647704 4 + 150 1.5166129 2 304 7.2677028 4 + 151 1.6947672 2 305 7.2978509 4 + 152 1.8013007 2 306 9.0100498 4 + 153 1.8550188 2 307 9.1402936 4 + 154 2.1724673 2 308 9.6594920 4 +------------------------------------------------------------------------ + -261.31148057652518 -31.882899711676345 -27.350836087687426 -20.677240499765006 -20.645349133149971 -11.400692500602753 -11.376137097370657 -4.0839357681079029 -2.6533908124658669 -1.5101062431245220 -1.4867332938152096 -0.84436562356339884 -0.79717279970430222 -0.70899597486890042 -0.64267409448958113 -0.62837435834285871 -0.59983686140687698 -0.36035027851434931 -27.373924167611346 -20.677240828862313 -11.400693520034537 -2.6778782921088364 -1.5099890068829935 -0.81974454945453179 -0.65343456319942528 -0.64525530860214075 -0.59959477381570236 -0.43480193241392745 -27.361128137421179 -20.645349224319517 -11.376137559483213 -2.6696384571350418 -1.4866010401093339 -0.79597442512121874 -0.65555909580425864 -0.62815837089880411 -0.61196211614489671 -0.32856910885712765 -0.65943864308597122 -0.61879711373216872 -0.42991058335591664 6.8505078470977761E-003 7.3658606920289110E-002 0.11976144124301806 0.15151302709309036 0.25180450579063912 0.27864571315467190 0.35273164956610009 0.38527017117935869 0.42958416669250138 0.46820631026165316 0.51771893115700829 0.56745831114796519 0.60028493978033493 0.64241568052131182 0.71572389105623635 0.75827565638922767 0.78227911679281426 0.84443425979513309 0.88428982000124212 0.90608183821464516 0.96069265782780688 1.1079580952756876 1.1213292445768379 1.1575285560335784 1.2758964511885509 1.3433516322171628 1.4282515700963752 1.4930254059480297 1.6700967531299518 1.7763555821535828 1.8302168685812386 1.8859597346187356 2.0061416005375325 2.1816686419903859 2.2656807868007083 2.3354033295468426 2.3973750388627422 2.4269660978358347 2.4932469677797351 2.5167663899421475 2.6526825306746424 2.7466480353871137 2.8005324833063856 2.8997754054965328 2.9068877791340788 3.1110507609523057 3.1604245456101125 3.2072213220910362 3.2930894411619946 3.3243690125851981 3.3389588906243333 3.4262322473389717 3.5307715668581849 3.6059278583444159 3.7802188003116606 3.8725603592180931 3.9580847055079351 3.9984845023005695 4.0863389624276198 4.5901115534216785 4.6282506666648153 4.8172383626172213 4.9149316604416455 4.9881431620334888 5.1438437014784535 5.5099574630532988 5.5360775752711238 5.6244015354219226 5.8946130100599730 5.9249182194777310 6.3368767306450744 6.7385259315743209 6.7634872798876051 6.7713165517565859 6.7877086433839855 6.9224403072500538 7.0239750784750097 7.2595067532228361 7.2968111162814022 7.4541006223214383 7.5271220166940145 7.9552731608646763 8.0109229752464444 9.0187007647404673 9.1818864495963766 9.3987995734577190 9.7697663217381887 10.159013889275858 14.145463750642451 14.479387113985203 0.10181997582647771 0.12639843578171789 0.16531605554705867 0.38441453338812864 0.43357690665451976 0.45503427237238575 0.55450974501374417 0.57600569074141272 0.71709268770571089 0.72818292873434487 0.82091066536207469 0.88153222834585854 0.93044002105680068 0.98539015752176584 1.0659191290799004 1.2242988299142314 1.2522977906890069 1.4756783747408821 1.5166128937579244 1.6947671916355902 1.8013006503800939 1.8550188391715954 2.1724673316580669 2.2689567068103726 2.3381770572288474 2.3695883264622273 2.4636917925294175 2.4934584092959535 2.6554774353931130 2.7806211117219788 2.9111945618212225 2.9320378115376036 3.1228235327797131 3.1552476538231011 3.1746298915212372 3.2691701486306517 3.3475114735409641 3.3599218433944618 3.5451356265558625 3.6898979359263597 3.8493308001550375 3.9448398661426332 4.0792243795262237 4.5672703099217919 4.6615698331750215 4.8749455879144943 5.2284291867623365 5.5056940717116714 5.5163602311877140 5.5436971942530722 5.8797802541745341 5.9343290585997908 6.7026879450755299 6.7394539899935779 6.7694089827762669 6.8134175447169287 6.8853728685758453 7.2656533181344081 7.2959278373726102 7.4834720411248696 8.2125985940913111 9.0704112280645806 9.1527026971431926 9.5841979008103522 10.247708263711901 14.493469404413229 0.10149057820594283 0.12595325937819946 0.17140742110691115 0.27913665844124241 0.41820350395785072 0.48668126625222452 0.53077429778643648 0.65242901142884679 0.69492640521530047 0.76477696136167939 0.83013289514665578 0.88742796705398519 0.90922196619819073 0.93184092746771019 1.0785982078073013 1.1795554811874922 1.2584302528003981 1.4283680497051392 1.4999432511097950 1.7617459477203987 1.8628568658536349 1.8751255269017733 2.1624382528454444 2.2184911153177764 2.3377610173294543 2.4058846302066126 2.4720491552009456 2.5299591093050200 2.7853497216170369 2.8169415393735751 2.8838214301913605 2.9279385038903434 3.0070987615360023 3.0825737131887867 3.1451586612724949 3.2507097245959886 3.3518553415314516 3.4449273968067318 3.5795179353204731 3.7532582062778794 3.8702389627481857 4.0405334043275376 4.0533570108163337 4.6280910582453112 4.6519640701265486 4.9205758466332412 5.0745494766326811 5.5093415560188879 5.5358980203520378 5.8384463855756490 5.9157542982835150 6.0155860693786956 6.7403901802253650 6.7738649759409464 6.7776638236986697 6.8322550093629602 6.9958947483553873 7.2696491938619330 7.3038219927369816 7.5053664951345960 8.0172137115473401 9.0152933521352914 9.2734059710349417 9.7988558760092470 10.020118467889205 14.505588017187000 0.11075534173398283 0.21256081093891735 0.41862932004150011 0.47503489477766619 0.61614429709109042 0.84563050361320713 0.86646045517145187 0.88390267801328071 0.99552378082323045 1.1335480193880048 1.4481234500448081 1.7436704733859245 1.7990106135693158 1.8656199826294002 2.2586471280266154 2.3106605847937893 2.3914699364746657 2.4899084654876984 2.7389302926279719 2.8771516869788614 2.9293217697434035 3.1273702576246087 3.1743928097499681 3.2809150852893039 3.3072892144581685 3.3670133125452533 3.4957724385049445 3.8483466794463017 4.0803940137273207 4.6258930609382505 4.6731225990662733 5.5091555936242278 5.5364828610072259 5.7571020555422994 5.8838023497976790 5.9195586112979690 6.6887173378823475 6.7421894541169882 6.7654383853812599 6.9647704386404339 7.2677028304253124 7.2978509196988055 9.0100498186537905 9.1402935605673878 9.6594919881757821 + @CHECKOUT-I, Total execution time (CPU/WALL): 664.07/ 136.13 seconds. +--executable xvtran finished with status 0 in 136.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.21/ 34.20 seconds. +--executable xintprc finished with status 0 in 34.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.56/ 6.63 seconds. +--executable xfillfc finished with status 0 in 6.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00142 2.00136 2.00058 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98029 1.98015 1.98005 1.98000 1.96051 1.96023 1.96007 + 1.95967 1.95000 1.93776 1.93728 1.93709 1.93655 1.93605 1.93281 + 1.93079 1.93079 1.92861 1.92728 1.91547 1.89614 1.88729 1.88333 + 1.87421 0.12736 0.11716 0.11552 0.10345 0.08119 0.07880 0.07637 + 0.07162 0.06544 0.02817 0.02702 0.02680 0.02608 0.02398 0.02370 + 0.01841 0.01746 0.01737 0.01448 0.01288 0.01255 0.01220 0.01210 + 0.01178 0.01150 0.00984 0.00961 0.00924 0.00916 0.00896 0.00889 + 0.00885 0.00858 0.00847 0.00837 0.00812 0.00806 0.00805 0.00802 + 0.00785 0.00753 0.00723 0.00700 0.00699 0.00690 0.00678 0.00673 + 0.00628 0.00618 0.00589 0.00568 0.00556 0.00510 0.00491 0.00456 + 0.00439 0.00431 0.00428 0.00412 0.00361 0.00321 0.00314 0.00304 + 0.00299 0.00288 0.00288 0.00277 0.00270 0.00259 0.00257 0.00251 + 0.00243 0.00240 0.00236 0.00230 0.00217 0.00206 0.00172 0.00172 + 0.00168 0.00164 0.00152 0.00149 0.00147 0.00146 0.00144 0.00143 + 0.00142 0.00139 0.00118 0.00114 0.00112 0.00110 0.00109 0.00096 + 0.00094 0.00092 0.00090 0.00088 0.00086 0.00078 0.00074 0.00073 + 0.00072 0.00072 0.00070 0.00069 0.00065 0.00063 0.00063 0.00062 + 0.00059 0.00059 0.00058 0.00057 0.00057 0.00054 0.00054 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00047 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00041 0.00040 0.00040 0.00038 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00032 0.00032 0.00032 0.00032 0.00031 0.00030 0.00030 + 0.00030 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00027 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00022 0.00021 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 0.00000 -.00003 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1112.22/ 168.33 seconds. +--executable xdens finished with status 0 in 168.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 75.57/ 57.93 seconds. +--executable xanti finished with status 0 in 58.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 891.33/ 29.18 seconds. +--executable xbcktrn finished with status 0 in 29.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2688022832 + C #2 y -2.0601087200 + C #2 z 1.3761425967 + C #3 x 2.5542816949 + C #3 z -0.3982200966 + O #4 y 2.6405590498 + O #4 z -1.6740674493 + O #5 x -3.1592098457 + O #5 z 0.4273426662 + + + FE#1 0.0000000000 0.0000000000 0.2688022832 + C #2 1 0.0000000000 -1.0300543600 0.6880712983 + C #2 2 0.0000000000 1.0300543600 0.6880712983 + C #3 1 1.2771408474 0.0000000000 -0.1991100483 + C #3 2 -1.2771408474 0.0000000000 -0.1991100483 + O #4 1 0.0000000000 1.3202795249 -0.8370337247 + O #4 2 0.0000000000 -1.3202795249 -0.8370337247 + O #5 1 -1.5796049229 0.0000000000 0.2136713331 + O #5 2 1.5796049229 0.0000000000 0.2136713331 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -36.1261545858 + C #2 y -20.7565360688 + C #2 z 0.9366302416 + C #3 x 13.0656945617 + C #3 z -2.1955964360 + O #4 y -92.9495672171 + O #4 z 53.8955796319 + O #5 x 106.1991942491 + O #5 z -16.5104588517 + + + FE#1 0.0000000000 0.0000000000 -36.1261545858 + C #2 1 0.0000000000 -10.3782680344 0.4683151208 + C #2 2 0.0000000000 10.3782680344 0.4683151208 + C #3 1 6.5328472809 0.0000000000 -1.0977982180 + C #3 2 -6.5328472809 0.0000000000 -1.0977982180 + O #4 1 0.0000000000 -46.4747836085 26.9477898159 + O #4 2 0.0000000000 46.4747836085 26.9477898159 + O #5 1 53.0995971246 0.0000000000 -8.2552294258 + O #5 2 -53.0995971246 0.0000000000 -8.2552294258 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.1978227897 + C #2 y -0.7617019658 + C #2 z 0.5239757368 + C #3 x 1.0012117482 + C #3 z -0.1732049860 + O #4 y 1.1701076570 + O #4 z -0.7451904489 + O #5 x -1.4705926378 + O #5 z 0.1965969084 + + + FE#1 0.0000000000 0.0000000000 0.1978227897 + C #2 1 0.0000000000 -0.3808509829 0.2619878684 + C #2 2 0.0000000000 0.3808509829 0.2619878684 + C #3 1 0.5006058741 0.0000000000 -0.0866024930 + C #3 2 -0.5006058741 0.0000000000 -0.0866024930 + O #4 1 0.0000000000 0.5850538285 -0.3725952245 + O #4 2 0.0000000000 -0.5850538285 -0.3725952245 + O #5 1 -0.7352963189 0.0000000000 0.0982984542 + O #5 2 0.7352963189 0.0000000000 0.0982984542 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.82329163 -4.63434586 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.58 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 19.7024477295 + C #2 y 7.1727347892 + C #2 z 1.8536426356 + C #3 x -1.4052417253 + C #3 z -0.3181511403 + O #4 y 52.2406427020 + O #4 z -30.5335876920 + O #5 x -60.5127634731 + O #5 z 9.2956484672 + + + FE#1 0.0000000000 0.0000000000 19.7024477295 + C #2 1 0.0000000000 3.5863673946 0.9268213178 + C #2 2 0.0000000000 -3.5863673946 0.9268213178 + C #3 1 -0.7026208627 0.0000000000 -0.1590755702 + C #3 2 0.7026208627 0.0000000000 -0.1590755702 + O #4 1 0.0000000000 26.1203213510 -15.2667938460 + O #4 2 0.0000000000 -26.1203213510 -15.2667938460 + O #5 1 -30.2563817365 0.0000000000 4.6478242336 + O #5 2 30.2563817365 0.0000000000 4.6478242336 + + + Evaluation of 2e integral derivatives required 8043.66 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0111281197 + C #2 y 0.0158858763 + C #2 z -0.0021184567 + C #3 x -0.0620581913 + C #3 z 0.0173413865 + O #4 y -0.0213850073 + O #4 z 0.0098403668 + O #5 x 0.0716332582 + O #5 z -0.0139351770 + + + FE#1 0.0000000000 0.0000000000 -0.0111281197 + C #2 1 0.0000000000 0.0079429381 -0.0010592283 + C #2 2 0.0000000000 -0.0079429381 -0.0010592283 + C #3 1 -0.0310290957 0.0000000000 0.0086706933 + C #3 2 0.0310290957 0.0000000000 0.0086706933 + O #4 1 0.0000000000 -0.0106925036 0.0049201834 + O #4 2 0.0000000000 0.0106925036 0.0049201834 + O #5 1 0.0358166291 0.0000000000 -0.0069675885 + O #5 2 -0.0358166291 0.0000000000 -0.0069675885 + + + Molecular gradient norm 0.102E+00 + + Total dipole moment + ------------------- + + au Debye + + z -0.62524180 -1.58920642 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8049.21/ 405.69 seconds. +--executable xvdint finished with status 0 in 405.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.7911135750791165E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.011128119650895 + 0.000000000000000 0.007942938134183 -0.001059228327157 + 0.000000000000000 -0.007942938134183 -0.001059228327157 + -0.031029095670481 0.000000000000000 0.008670693252630 + 0.031029095670481 0.000000000000000 0.008670693252630 + 0.000000000000000 -0.010692503637426 0.004920183391872 + 0.000000000000000 0.010692503637426 0.004920183391872 + 0.035816629080846 0.000000000000000 -0.006967588491842 + -0.035816629080846 0.000000000000000 -0.006967588491842 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000011 + [RC1 ] 3.389068694239694 -0.007565585609428 + [AC1 ] 1.102384570745907 -0.008950058325595 + [RC1 ] 3.389068694239694 -0.007565585609428 + [AC1 ] 1.102384570745907 -0.008950058325595 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.470833884578769 -0.031523033384865 + [AC2 ] 1.635234363765027 -0.023097106267270 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.470833884578769 -0.031523033384865 + [AC2 ] 1.635234363765027 -0.023097106267270 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.574230228572035 0.011735881729973 + [AO1 ] 1.063138709719038 0.005007255855092 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.574230228572035 0.011735881729973 + [AO1 ] 1.063138709719038 0.005007255855092 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.668426626570805 0.036296409941588 + [AO2 ] 1.660394874727003 0.021170517487035 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.668426626570805 0.036296409941588 + [AO2 ] 1.660394874727003 0.021170517487035 + [D180 ] 3.141592653589793 0.000000000000000 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.152751 -0.331747 0.073742 0.055041 -0.182143 + AC1 -0.331747 1.122692 0.130997 0.176106 0.374712 + RC2 0.073742 0.130997 1.360442 0.266194 -0.115719 + AC2 0.055041 0.176106 0.266194 0.376479 -0.060642 + RO1 -0.182143 0.374712 -0.115719 -0.060642 1.137957 + AO1 0.274480 -0.708606 -0.082069 -0.128016 -0.285411 + RO2 -0.085989 -0.135868 -0.410941 -0.281810 0.053760 + AO2 -0.062015 -0.116833 -0.241087 -0.112585 0.039408 + + AO1 RO2 AO2 + RC1 0.274480 -0.085989 -0.062015 + AC1 -0.708606 -0.135868 -0.116833 + RC2 -0.082069 -0.410941 -0.241087 + AC2 -0.128016 -0.281810 -0.112585 + RO1 -0.285411 0.053760 0.039408 + AO1 0.817734 0.109317 0.091610 + RO2 0.109317 1.389190 0.225931 + AO2 0.091610 0.225931 0.339751 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.042679 0.026065 0.114983 0.402031 0.578514 + AC1 0.472444 0.427811 -0.137894 0.414700 0.100512 + RC2 0.047217 0.039793 0.176163 -0.313403 0.455340 + AC2 -0.716727 0.326655 -0.540903 0.146448 0.010124 + RO1 -0.080076 -0.019740 -0.096383 -0.621552 0.385776 + AO1 0.420399 0.486390 -0.450245 -0.359452 -0.050240 + RO2 -0.084020 -0.033533 -0.157710 0.157024 0.542784 + AO2 -0.262377 0.685509 0.638179 -0.080858 -0.042673 + + 6 7 8 + RC1 0.533106 0.354013 0.280079 + AC1 -0.002060 -0.208149 -0.591059 + RC2 -0.506336 0.553993 -0.310344 + AC2 0.001650 0.189087 -0.172388 + RO1 0.476691 -0.362377 -0.300345 + AO1 0.001548 0.175397 0.470609 + RO2 -0.481847 -0.546416 0.341944 + AO2 -0.001320 -0.167435 0.132545 + The eigenvalues of the Hessian matrix: + 0.23364 0.24965 0.25628 0.78819 0.93272 0.99997 + 1.97710 2.25945 + Gradients along Hessian eigenvectors: + 0.00435 0.00378 0.01655 -0.00758 0.00454 -0.00001 + -0.06986 0.04382 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.05696. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0075655856 -0.0001798863 1.7934179104 1.7932380240 + AC1 -0.0089500583 0.0502719262 63.1619833041 63.2122552303 + RC2 -0.0315230334 0.0028052437 1.8366861855 1.8394914292 + AC2 -0.0230971063 2.2168104513 93.6920275585 95.9088380098 + RO1 0.0117358817 -0.0025512872 2.9497555908 2.9472043036 + AO1 0.0050072559 0.3137726431 60.9133611039 61.2271337470 + RO2 0.0362964099 -0.0055436962 2.9996021777 2.9940584815 + AO2 0.0211705175 -2.2597689955 95.1336186470 92.8738496515 +-------------------------------------------------------------------------- + Minimum force: 0.005007256 / RMS force: 0.021192402 + Updating structure... + Rotational constants (in cm-1): + 0.0262831977 0.0392280794 0.0498268703 + Rotational constants (in MHz): + 787.9505539916 1176.0284006869 1493.7722019576 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.62381939 + X 0 -0.00000000 0.00000000 1.73833876 + C 6 -0.00000000 -3.02505797 0.90343529 + C 6 0.00000000 3.02505797 0.90343529 + C 6 3.45766615 -0.00000000 -0.98167348 + C 6 -3.45766615 0.00000000 -0.98167348 + O 8 -0.00000000 -4.88178039 2.05695228 + O 8 0.00000000 4.88178039 2.05695228 + O 8 5.65083481 -0.00000000 -0.90749268 + O 8 -5.65083481 0.00000000 -0.90749268 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79324 1.66064 0.00000 + C [ 4] 1.79324 1.66064 3.20158 0.00000 + C [ 5] 1.83949 2.32801 2.62784 2.62784 0.00000 + C [ 6] 1.83949 2.32801 2.62784 2.62784 3.65944 + O [ 7] 2.94720 2.58882 1.15671 4.22841 3.55064 + O [ 8] 2.94720 2.58882 4.22841 1.15671 3.55064 + O [ 9] 2.99406 3.30184 3.52459 3.52459 1.16124 + O [10] 2.99406 3.30184 3.52459 3.52459 4.82017 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.55064 0.00000 + O [ 8] 3.55064 5.16665 0.00000 + O [ 9] 4.82017 4.25162 4.25162 0.00000 + O [10] 1.16124 4.25162 4.25162 5.98059 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0498268703 0.0392280794 0.0262831977 + Rotational constants (in MHz): + 1493.7722019576 1176.0284006869 787.9505539916 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.92/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.623819389594621 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 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47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 581.9391586538 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.33/ 0.12 SECONDS. + @TWOEL-I, 24835298 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 101960059 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52744519 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82143324 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 261683200. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3641.61/ 156.59 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3643.82/ 156.75 seconds. +--executable xvmol finished with status 0 in 156.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.21/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.024 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.237938682478898 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 1 -1713.319713117284891 0.1446240030D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 2 -1713.323848775955639 0.4158612833D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 3 -1713.324390171424739 0.2041661537D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 4 -1713.324766726730331 0.1590591463D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 5 -1713.325055101762018 0.9448239415D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 6 -1713.325108251902975 0.5992419383D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 7 -1713.325137149618286 0.7002130186D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.325147590300958 0.3374187384D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 -1713.325157315474144 0.3669442277D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 10 -1713.325176039426651 0.1172136300D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 11 -1713.325178471037134 0.4059175881D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 12 -1713.325178778532745 0.7663127540D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 13 -1713.325179006409371 0.3018272275D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 14 -1713.325179252301268 0.4490322658D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 15 -1713.325179581584280 0.7162236722D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 16 -1713.325179844916192 0.7273527776D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 17 -1713.325179923587939 0.4166334426D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 18 -1713.325179954953228 0.3075721613D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 19 -1713.325179968939437 0.2319869382D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 20 -1713.325179974328648 0.1971443305D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 21 -1713.325179974841603 0.2280771862D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 22 -1713.325179976752906 0.7839014530D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 23 -1713.325179977861580 0.7037315699D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 24 -1713.325179978413189 0.5147376278D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 25 -1713.325179978688766 0.2602278321D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 26 -1713.325179978753795 0.2101688841D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 27 -1713.325179978877031 0.1223700192D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 28 -1713.325179978917049 0.4967448958D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 29 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-1713.325179979033464 0.3353619604D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 70 -1713.325179979046652 0.2787134301D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 71 -1713.325179979043924 0.4965825529D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 72 -1713.325179979019822 0.1664101745D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 73 -1713.325179979033010 0.3669743676D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 74 -1713.325179979033464 0.1456283982D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 75 -1713.325179979027553 0.9006762003D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000995 + E(SCF)= -1713.325179979023005 0.4188049907D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3098449947 -7110.6023783457 A1 A1 (1) + 2 2 -31.8815908593 -867.5421922753 A1 A1 (1) + 3 109 -27.3725166929 -744.8440463527 B1 B1 (2) + 4 185 -27.3595911266 -744.4923238143 B2 B2 (3) + 5 3 -27.3496671117 -744.2222776390 A1 A1 (1) + 6 110 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-0.6602767716 -17.9670443810 A2 A2 (4) + 28 191 -0.6559086841 -17.8481826791 B2 B2 (3) + 29 115 -0.6533273806 -17.7779418402 B1 B1 (2) + 30 116 -0.6435194519 -17.5110545312 B1 B1 (2) + 31 15 -0.6419795451 -17.4691515369 A1 A1 (1) + 32 16 -0.6293510049 -17.1255114884 A1 A1 (1) + 33 192 -0.6289708261 -17.1151662954 B2 B2 (3) + 34 262 -0.6204560766 -16.8834681821 A2 A2 (4) + 35 193 -0.6122382951 -16.6598509806 B2 B2 (3) + 36 117 -0.6047220833 -16.4553244599 B1 B1 (2) + 37 17 -0.6036681191 -16.4266446356 A1 A1 (1) + 38 263 -0.4317822103 -11.7493912711 A2 A2 (4) + 39 118 -0.4306391578 -11.7182872294 B1 B1 (2) + 40 18 -0.3697784940 -10.0621843735 A1 A1 (1) + 41 194 -0.3179702813 -8.6524112335 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0056729073 0.1543676562 A1 A1 (1) + 43 20 0.0770619794 2.0969630668 A1 A1 (1) + 44 195 0.1023917493 2.7862211460 B2 B2 (3) + 45 119 0.1028121814 2.7976616869 B1 B1 (2) + 46 264 0.1129761588 3.0742375727 A2 A2 (4) + 47 120 0.1171880966 3.1888502272 B1 B1 (2) + 48 21 0.1195915202 3.2542507077 A1 A1 (1) + 49 196 0.1299160487 3.5351954106 B2 B2 (3) + 50 22 0.1481063156 4.0301777376 A1 A1 (1) + 51 197 0.1744287252 4.7464469161 B2 B2 (3) + 52 121 0.1764711156 4.8020231863 B1 B1 (2) + 53 265 0.2050124225 5.5786716308 A2 A2 (4) + 54 23 0.2658117932 7.2331066183 A1 A1 (1) + 55 24 0.2752221008 7.4891741062 A1 A1 (1) + 56 198 0.2810261388 7.6471100085 B2 B2 (3) + 57 25 0.3517299127 9.5710575085 A1 A1 (1) + 58 26 0.3880256668 10.5587151878 A1 A1 (1) + 59 122 0.3901792645 10.6173175604 B1 B1 (2) + 60 199 0.4204504842 11.4410393253 B2 B2 (3) + 61 266 0.4232728493 11.5178397854 A2 A2 (4) + 62 123 0.4245368438 11.5522348233 B1 B1 (2) + 63 27 0.4290747304 11.6757169957 A1 A1 (1) + 64 124 0.4410819809 12.0024508924 B1 B1 (2) + 65 28 0.4636310363 12.6160418835 A1 A1 (1) + 66 267 0.4864082962 13.2358426372 A2 A2 (4) + 67 200 0.4883506448 13.2886966279 B2 B2 (3) + 68 29 0.5131635656 13.9638905302 A1 A1 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B1 B1 (2) + 91 37 0.8862420485 24.1158721675 A1 A1 (1) + 92 206 0.8930511510 24.3011572645 B2 B2 (3) + 93 38 0.8951680756 24.3587617117 A1 A1 (1) + 94 207 0.9175227143 24.9670623569 B2 B2 (3) + 95 131 0.9402016998 25.5841889255 B1 B1 (2) + 96 208 0.9583505155 26.0780433080 B2 B2 (3) + 97 132 0.9654047053 26.2699975726 B1 B1 (2) + 98 39 0.9818809292 26.7183384180 A1 A1 (1) + 99 272 0.9837040445 26.7679479060 A2 A2 (4) + 100 40 1.0536943518 28.6724809938 A1 A1 (1) + 101 133 1.0881806466 29.6109007818 B1 B1 (2) + 102 209 1.0885593207 29.6212050287 B2 B2 (3) + 103 41 1.1266490124 30.6576782342 A1 A1 (1) + 104 134 1.1483727512 31.2488112187 B1 B1 (2) + 105 42 1.1540674117 31.4037708085 A1 A1 (1) + 106 273 1.1581938242 31.5160562019 A2 A2 (4) + 107 210 1.1818536168 32.1598718907 B2 B2 (3) + 108 211 1.2305211501 33.4841827965 B2 B2 (3) + 109 43 1.3075663106 35.5806881980 A1 A1 (1) + 110 135 1.3201946609 35.9243230810 B1 B1 (2) + 111 44 1.3327402588 36.2657061558 A1 A1 (1) + 112 212 1.4163329013 38.5403775998 B2 B2 (3) + 113 274 1.4164297473 38.5430129127 A2 A2 (4) + 114 45 1.4506284362 39.4736065496 A1 A1 (1) + 115 136 1.4790023921 40.2457011419 B1 B1 (2) + 116 46 1.4926949093 40.6182934763 A1 A1 (1) + 117 213 1.5017496849 40.8646864457 B2 B2 (3) + 118 137 1.5185836070 41.3227607563 B1 B1 (2) + 119 138 1.6472938874 44.8251455435 B1 B1 (2) + 120 47 1.6843752461 45.8341806123 A1 A1 (1) + 121 214 1.7433722191 47.4395698630 B2 B2 (3) + 122 48 1.7810352504 48.4644330482 A1 A1 (1) + 123 275 1.7833718166 48.5280142453 A2 A2 (4) + 124 49 1.8122499892 49.3138292719 A1 A1 (1) + 125 139 1.8146378545 49.3788063898 B1 B1 (2) + 126 276 1.8147903092 49.3829548955 A2 A2 (4) + 127 277 1.8358180588 49.9551490507 A2 A2 (4) + 128 140 1.8513869557 50.3788002720 B1 B1 (2) + 129 215 1.8626422072 50.6850712365 B2 B2 (3) + 130 50 1.8919235796 51.4818578871 A1 A1 (1) + 131 216 1.9021480378 51.7600795388 B2 B2 (3) + 132 51 1.9985914026 54.3844369172 A1 A1 (1) + 133 52 2.1571881455 58.7000736929 A1 A1 (1) + 134 217 2.1654706319 58.9254516063 B2 B2 (3) + 135 141 2.1872178157 59.5172225636 B1 B1 (2) + 136 218 2.2175441029 60.3424427908 B2 B2 (3) + 137 278 2.2553919081 61.3723339280 A2 A2 (4) + 138 142 2.2644205745 61.6180164304 B1 B1 (2) + 139 53 2.2696284089 61.7597288089 A1 A1 (1) + 140 279 2.3168513968 63.0447316393 A2 A2 (4) + 141 143 2.3188833510 63.1000239241 B1 B1 (2) + 142 54 2.3233317843 63.2210719488 A1 A1 (1) + 143 219 2.3392167573 63.6533240395 B2 B2 (3) + 144 55 2.3937284353 65.1366622079 A1 A1 (1) + 145 144 2.3941200037 65.1473173264 B1 B1 (2) + 146 220 2.4027816641 65.3830130877 B2 B2 (3) + 147 280 2.4094951045 65.5656950890 A2 A2 (4) + 148 56 2.4160519561 65.7441160931 A1 A1 (1) + 149 221 2.4440767702 66.5067100531 B2 B2 (3) + 150 281 2.4716315594 67.2565139856 A2 A2 (4) + 151 145 2.4760259637 67.3760918059 B1 B1 (2) + 152 57 2.4944285352 67.8768512352 A1 A1 (1) + 153 146 2.5126911832 68.3738031513 B1 B1 (2) + 154 58 2.5214425956 68.6119411908 A1 A1 (1) + 155 222 2.5222834120 68.6348209681 B2 B2 (3) + 156 59 2.5886121662 70.4397181293 A1 A1 (1) + 157 147 2.6607537574 72.4027906269 B1 B1 (2) + 158 148 2.7447584484 74.6886744789 B1 B1 (2) + 159 282 2.7504792187 74.8443445525 A2 A2 (4) + 160 60 2.7536896434 74.9317046511 A1 A1 (1) + 161 223 2.7778831280 75.5900428353 B2 B2 (3) + 162 224 2.8187642800 76.7024755363 B2 B2 (3) + 163 61 2.8583984427 77.7809759341 A1 A1 (1) + 164 283 2.8800199310 78.3693265422 A2 A2 (4) + 165 225 2.8876122293 78.5759234818 B2 B2 (3) + 166 62 2.8903194710 78.6495912730 A1 A1 (1) + 167 149 2.9080607662 79.1323564602 B1 B1 (2) + 168 63 2.9130084676 79.2669902605 A1 A1 (1) + 169 150 2.9209137971 79.4821052113 B1 B1 (2) + 170 284 2.9233904534 79.5494984561 A2 A2 (4) + 171 226 2.9342756091 79.8456986009 B2 B2 (3) + 172 227 2.9992080651 81.6126005548 B2 B2 (3) + 173 228 3.0866267575 83.9913841120 B2 B2 (3) + 174 285 3.0873887715 84.0121195657 A2 A2 (4) + 175 151 3.1005517662 84.3703028618 B1 B1 (2) + 176 152 3.1256555026 85.0534102586 B1 B1 (2) + 177 64 3.1288916600 85.1414705766 A1 A1 (1) + 178 286 3.1593474101 85.9702136699 A2 A2 (4) + 179 65 3.1605879191 86.0039696365 A1 A1 (1) + 180 229 3.1776966605 86.4695221586 B2 B2 (3) + 181 66 3.1840980322 86.6437123387 A1 A1 (1) + 182 153 3.2241635276 87.7339498925 B1 B1 (2) + 183 230 3.2499198928 88.4348162222 B2 B2 (3) + 184 67 3.2598222878 88.7042740898 A1 A1 (1) + 185 287 3.2734518691 89.0751538522 A2 A2 (4) + 186 154 3.2977905826 89.7374439162 B1 B1 (2) + 187 288 3.3015366149 89.8393786361 A2 A2 (4) + 188 68 3.3196488627 90.3322379574 A1 A1 (1) + 189 69 3.3334320198 90.7072967291 A1 A1 (1) + 190 155 3.3536794949 91.2582585368 B1 B1 (2) + 191 156 3.3587495891 91.3962228130 B1 B1 (2) + 192 231 3.3646542736 91.5568974482 B2 B2 (3) + 193 289 3.3751635829 91.8428702920 A2 A2 (4) + 194 70 3.4361350002 93.5019869048 A1 A1 (1) + 195 232 3.4421619785 93.6659893224 B2 B2 (3) + 196 157 3.5094132840 95.4959903813 B1 B1 (2) + 197 71 3.5231599693 95.8700567044 A1 A1 (1) + 198 290 3.5469364375 96.5170472962 A2 A2 (4) + 199 233 3.5715554054 97.1869634720 B2 B2 (3) + 200 72 3.6181235266 98.4541464701 A1 A1 (1) + 201 73 3.7395961590 101.7595848446 A1 A1 (1) + 202 234 3.7511586242 102.0742155185 B2 B2 (3) + 203 158 3.7554515594 102.1910322242 B1 B1 (2) + 204 74 3.7744885534 102.7090551661 A1 A1 (1) + 205 159 3.8192115027 103.9260284853 B1 B1 (2) + 206 291 3.8385111961 104.4511998414 A2 A2 (4) + 207 235 3.8501482094 104.7678590726 B2 B2 (3) + 208 75 3.8974892135 106.0560732848 A1 A1 (1) + 209 160 3.9208900348 106.6928420062 B1 B1 (2) + 210 236 4.0402172910 109.9399017244 B2 B2 (3) + 211 237 4.0525576603 110.2757002450 B2 B2 (3) + 212 76 4.0562276653 110.3755661574 A1 A1 (1) + 213 161 4.0825151425 111.0908847779 B1 B1 (2) + 214 292 4.0837720039 111.1250857168 A2 A2 (4) + 215 77 4.1623907479 113.2644105005 A1 A1 (1) + 216 78 4.5458503610 123.6988770511 A1 A1 (1) + 217 162 4.5550491034 123.9491875580 B1 B1 (2) + 218 238 4.6115170148 125.4857575462 B2 B2 (3) + 219 293 4.6222519359 125.7778695993 A2 A2 (4) + 220 79 4.6233399745 125.8074766340 A1 A1 (1) + 221 239 4.6489891651 126.5054265929 B2 B2 (3) + 222 163 4.6596530851 126.7956066084 B1 B1 (2) + 223 294 4.6703021531 127.0853824825 A2 A2 (4) + 224 80 4.8285159865 131.3905997620 A1 A1 (1) + 225 164 4.8957042488 133.2188853279 B1 B1 (2) + 226 81 4.9173698740 133.8084369624 A1 A1 (1) + 227 240 4.9391275765 134.4004941467 B2 B2 (3) + 228 82 5.0283616437 136.8286765596 A1 A1 (1) + 229 241 5.0627935704 137.7656169187 B2 B2 (3) + 230 83 5.1380670627 139.8139127781 A1 A1 (1) + 231 165 5.1776445796 140.8908717638 B1 B1 (2) + 232 166 5.4948972994 149.5237571582 B1 B1 (2) + 233 295 5.5095008717 149.9211405624 A2 A2 (4) + 234 242 5.5097680386 149.9284105441 B2 B2 (3) + 235 84 5.5100612682 149.9363897263 A1 A1 (1) + 236 167 5.5137829355 150.0376614432 B1 B1 (2) + 237 243 5.5353491295 150.6245074151 B2 B2 (3) + 238 85 5.5355086506 150.6288482044 A1 A1 (1) + 239 296 5.5358955205 150.6393754709 A2 A2 (4) + 240 168 5.5386328933 150.7138631721 B1 B1 (2) + 241 86 5.6330436329 153.2829100037 A1 A1 (1) + 242 297 5.7943601567 157.6725557813 A2 A2 (4) + 243 244 5.8430376739 158.9971383652 B2 B2 (3) + 244 169 5.8829664541 160.0836557105 B1 B1 (2) + 245 298 5.8863935410 160.1769114883 A2 A2 (4) + 246 87 5.9027214557 160.6212166340 A1 A1 (1) + 247 245 5.9175952194 161.0259523200 B2 B2 (3) + 248 299 5.9210632757 161.1203229319 A2 A2 (4) + 249 88 5.9264652036 161.2673168628 A1 A1 (1) + 250 170 5.9409785237 161.6622443799 B1 B1 (2) + 251 246 6.0309142746 164.1095205781 B2 B2 (3) + 252 89 6.3204016932 171.9868737167 A1 A1 (1) + 253 300 6.6947567840 182.1735936187 A2 A2 (4) + 254 90 6.7360499387 183.2972374834 A1 A1 (1) + 255 171 6.7384329040 183.3620812666 B1 B1 (2) + 256 247 6.7384681203 183.3630395504 B2 B2 (3) + 257 301 6.7446279763 183.5306577523 A2 A2 (4) + 258 91 6.7467200334 183.5875855206 A1 A1 (1) + 259 172 6.7538040302 183.7803508732 B1 B1 (2) + 260 248 6.7647238306 184.0774937494 B2 B2 (3) + 261 302 6.7650036016 184.0851067053 A2 A2 (4) + 262 173 6.7694368050 184.2057403017 B1 B1 (2) + 263 249 6.7754901064 184.3704590080 B2 B2 (3) + 264 92 6.7757681678 184.3780254436 A1 A1 (1) + 265 93 6.7943053077 184.8824466639 A1 A1 (1) + 266 174 6.8052375304 185.1799275665 B1 B1 (2) + 267 250 6.8444556134 186.2471058600 B2 B2 (3) + 268 94 6.9225867777 188.3731629278 A1 A1 (1) + 269 175 6.9288182756 188.5427306066 B1 B1 (2) + 270 95 6.9768356220 189.8493490284 A1 A1 (1) + 271 251 6.9948659475 190.3399791278 B2 B2 (3) + 272 303 7.0019734054 190.5333828903 A2 A2 (4) + 273 96 7.2597464088 197.5477429170 A1 A1 (1) + 274 252 7.2642891241 197.6713564836 B2 B2 (3) + 275 304 7.2648849770 197.6875704664 A2 A2 (4) + 276 176 7.2686903496 197.7911199181 B1 B1 (2) + 277 305 7.2952453844 198.5137191511 A2 A2 (4) + 278 177 7.2953646712 198.5169651102 B1 B1 (2) + 279 97 7.2959121278 198.5318621616 A1 A1 (1) + 280 253 7.3018337412 198.6929974561 B2 B2 (3) + 281 98 7.4625153994 203.0653676602 A1 A1 (1) + 282 178 7.4811397890 203.5721630681 B1 B1 (2) + 283 254 7.5067674851 204.2695281312 B2 B2 (3) + 284 99 7.5265031563 204.8065630468 A1 A1 (1) + 285 100 7.9173454957 215.4419237942 A1 A1 (1) + 286 255 7.9923374569 217.4825588011 B2 B2 (3) + 287 101 8.0084882143 217.9220432524 A1 A1 (1) + 288 179 8.1841857515 222.7030163019 B1 B1 (2) + 289 306 9.0105856045 245.1904995433 A2 A2 (4) + 290 256 9.0191168750 245.4226472147 B2 B2 (3) + 291 102 9.0218727879 245.4976394166 A1 A1 (1) + 292 180 9.0615382364 246.5769911434 B1 B1 (2) + 293 307 9.1276745849 248.3766526806 A2 A2 (4) + 294 181 9.1538367582 249.0885616094 B1 B1 (2) + 295 103 9.1841432760 249.9132438851 A1 A1 (1) + 296 257 9.2693149208 252.2308821659 B2 B2 (3) + 297 104 9.3559242672 254.5876422971 A1 A1 (1) + 298 182 9.5921666997 261.0161257027 B1 B1 (2) + 299 308 9.6561925110 262.7583566022 A2 A2 (4) + 300 105 9.7979509078 266.6157986867 A1 A1 (1) + 301 258 9.8024249009 266.7375422284 B2 B2 (3) + 302 259 10.0263522240 272.8309144719 B2 B2 (3) + 303 106 10.1536690123 276.2953804092 A1 A1 (1) + 304 183 10.2454996084 278.7942179683 B1 B1 (2) + 305 107 14.2159773407 386.8364098241 A1 A1 (1) + 306 184 14.3959489818 391.7336871515 B1 B1 (2) + 307 108 14.5670463341 396.3894828021 A1 A1 (1) + 308 260 14.5898193878 397.0091690990 B2 B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 366.47/ 102.84 seconds. +--executable xvscf finished with status 0 in 102.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24835298 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52744519 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101960059 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82143324 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5117455 1 147 3.1005518 2 + 2 -1.4893534 1 148 3.1256555 2 + 3 -0.8424145 1 149 3.2241635 2 + 4 -0.7976766 1 150 3.2977906 2 + 5 -0.7078486 1 151 3.3536795 2 + 6 -0.6419795 1 152 3.3587496 2 + 7 -0.6293510 1 153 3.5094133 2 + 8 -0.6036681 1 154 3.7554516 2 + 9 -0.3697785 1 155 3.8192115 2 + 10 -1.5116241 2 156 3.9208900 2 + 11 -0.8192985 2 157 4.0825151 2 + 12 -0.6533274 2 158 4.5550491 2 + 13 -0.6435195 2 159 4.6596531 2 + 14 -0.6047221 2 160 4.8957042 2 + 15 -0.4306392 2 161 5.1776446 2 + 16 -1.4892298 3 162 5.4948973 2 + 17 -0.7962808 3 163 5.5137829 2 + 18 -0.6559087 3 164 5.5386329 2 + 19 -0.6289708 3 165 5.8829665 2 + 20 -0.6122383 3 166 5.9409785 2 + 21 -0.3179703 3 167 6.7384329 2 + 22 -0.6602768 4 168 6.7538040 2 + 23 -0.6204561 4 169 6.7694368 2 + 24 -0.4317822 4 170 6.8052375 2 + 25 0.0056729 1 171 6.9288183 2 + 26 0.0770620 1 172 7.2686903 2 + 27 0.1195915 1 173 7.2953647 2 + 28 0.1481063 1 174 7.4811398 2 + 29 0.2658118 1 175 8.1841858 2 + 30 0.2752221 1 176 9.0615382 2 + 31 0.3517299 1 177 9.1538368 2 + 32 0.3880257 1 178 9.5921667 2 + 33 0.4290747 1 179 10.2454996 2 + 34 0.4636310 1 180 14.3959490 2 + 35 0.5131636 1 181 0.1023917 3 + 36 0.5676591 1 182 0.1299160 3 + 37 0.5949068 1 183 0.1744287 3 + 38 0.6448929 1 184 0.2810261 3 + 39 0.7221936 1 185 0.4204505 3 + 40 0.7569775 1 186 0.4883506 3 + 41 0.7786332 1 187 0.5299337 3 + 42 0.8673015 1 188 0.6438937 3 + 43 0.8862420 1 189 0.6940665 3 + 44 0.8951681 1 190 0.7496984 3 + 45 0.9818809 1 191 0.8277831 3 + 46 1.0536944 1 192 0.8930512 3 + 47 1.1266490 1 193 0.9175227 3 + 48 1.1540674 1 194 0.9583505 3 + 49 1.3075663 1 195 1.0885593 3 + 50 1.3327403 1 196 1.1818536 3 + 51 1.4506284 1 197 1.2305212 3 + 52 1.4926949 1 198 1.4163329 3 + 53 1.6843752 1 199 1.5017497 3 + 54 1.7810353 1 200 1.7433722 3 + 55 1.8122500 1 201 1.8626422 3 + 56 1.8919236 1 202 1.9021480 3 + 57 1.9985914 1 203 2.1654706 3 + 58 2.1571881 1 204 2.2175441 3 + 59 2.2696284 1 205 2.3392168 3 + 60 2.3233318 1 206 2.4027817 3 + 61 2.3937284 1 207 2.4440768 3 + 62 2.4160520 1 208 2.5222834 3 + 63 2.4944285 1 209 2.7778831 3 + 64 2.5214426 1 210 2.8187643 3 + 65 2.5886122 1 211 2.8876122 3 + 66 2.7536896 1 212 2.9342756 3 + 67 2.8583984 1 213 2.9992081 3 + 68 2.8903195 1 214 3.0866268 3 + 69 2.9130085 1 215 3.1776967 3 + 70 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6.9288182756115422 7.2686903495708322 7.2953646711782545 7.4811397890246321 8.1841857515389211 9.0615382363606525 9.1538367582359292 9.5921666997171808 10.245499608382785 14.395948981834433 0.10239174925502663 0.12991604868439829 0.17442872515192057 0.28102613880698085 0.42045048416227493 0.48835064475058926 0.52993371733815786 0.64389373361999236 0.69406654256494316 0.74969837093346281 0.82778308103962039 0.89305115095783949 0.91752271429377219 0.95835051546978833 1.0885593206802737 1.1818536168456379 1.2305211500744668 1.4163329013173820 1.5017496848656513 1.7433722191058962 1.8626422071777144 1.9021480377504409 2.1654706319073154 2.2175441029122602 2.3392167573344946 2.4027816640769366 2.4440767702071096 2.5222834120257756 2.7778831279592753 2.8187642799637826 2.8876122292933233 2.9342756091144540 2.9992080650616053 3.0866267575352566 3.1776966605320460 3.2499198927989066 3.3646542736292937 3.4421619785197120 3.5715554054475716 3.7511586242420156 3.8501482093911799 4.0402172909896112 4.0525576602983069 4.6115170148330931 4.6489891650609456 4.9391275765386276 5.0627935703819640 5.5097680386238466 5.5353491294770381 5.8430376739019438 5.9175952193577963 6.0309142745789366 6.7384681203089762 6.7647238305936268 6.7754901063953712 6.8444556133819390 6.9948659474549872 7.2642891240723007 7.3018337412453951 7.5067674850828778 7.9923374568709633 9.0191168749871906 9.2693149208248560 9.8024249009104469 10.026352224045654 14.589819387829676 0.11297615881907135 0.20501242251407933 0.42327284931070380 0.48640829621267728 0.62009431639410439 0.83079652366935364 0.86165924247772285 0.87757297356645947 0.98370404446199500 1.1581938242026941 1.4164297472918059 1.7833718165659245 1.8147903092462325 1.8358180588032629 2.2553919080789928 2.3168513968066136 2.4094951045009965 2.4716315593718314 2.7504792186527074 2.8800199310060695 2.9233904534252337 3.0873887714846515 3.1593474100940346 3.2734518691251981 3.3015366148594323 3.3751635829013051 3.5469364374991601 3.8385111960697582 4.0837720039167644 4.6222519359066210 4.6703021531223543 5.5095008716986316 5.5358955205103335 5.7943601566862490 5.8863935410335158 5.9210632757429735 6.6947567839831761 6.7446279762583128 6.7650036015906316 7.0019734053771057 7.2648849770136046 7.2952453843681493 9.0105856045275541 9.1276745849159653 9.6561925110415405 + @CHECKOUT-I, Total execution time (CPU/WALL): 590.97/ 124.23 seconds. +--executable xvtran finished with status 0 in 124.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.325179979023 a.u. + E2(AA) = -0.320527453475 a.u. + E2(AB) = -1.495448141656 a.u. + E2(TOT) = -2.136503048607 a.u. + Total MP2 energy = -1715.461683027630 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.08867 [ 21 21 183 183]-0.06704 [ 24 15 247 116]-0.06656 +[ 15 24 116 247]-0.06656 [ 24 21 247 183] 0.06475 [ 21 24 183 247] 0.06475 +[ 15 15 116 116]-0.06468 [ 21 15 183 116] 0.05474 [ 15 21 116 183] 0.05474 +[ 24 9 247 28] 0.05271 [ 9 24 28 247] 0.05271 [ 21 9 183 28]-0.05103 +[ 9 21 28 183]-0.05103 [ 9 9 28 28]-0.04864 [ 15 9 116 28] 0.04572 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7239131466. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.76/ 27.09 seconds. +--executable xintprc finished with status 0 in 27.35 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.136503048607 a.u. + The total correlation energy is -1.683217224220 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13579791E+00. + Largest element of DIIS residual : -0.13579791E+00. + The total correlation energy is -2.090864806977 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17396649E+00. + Largest element of DIIS residual : 0.34564520E-01. + The total correlation energy is -1.919188649471 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.51384232E-01. + Largest element of DIIS residual : -0.16394270E-01. + The total correlation energy is -1.916345387249 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16551636E-01. + Largest element of DIIS residual : -0.83178074E-02. + The total correlation energy is -1.939972065634 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.44743568E-02. + Largest element of DIIS residual : -0.40891355E-02. + The total correlation energy is -1.941187362181 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.34750763E-02. + Largest element of DIIS residual : -0.24154105E-02. + The total correlation energy is -1.940561982437 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.19319423E-02. + Largest element of DIIS residual : -0.13818417E-02. + The total correlation energy is -1.941547671904 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.10842669E-02. + Largest element of DIIS residual : -0.70286420E-03. + The total correlation energy is -1.941727344533 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72715362E-03. + Largest element of DIIS residual : -0.58213471E-03. + The total correlation energy is -1.941410042665 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.42705696E-03. + Largest element of DIIS residual : -0.41000363E-03. + The total correlation energy is -1.941533730372 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.36505560E-03. + Largest element of DIIS residual : -0.32288170E-03. + The total correlation energy is -1.941513374930 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.32301948E-03. + Largest element of DIIS residual : 0.29062930E-03. + The total correlation energy is -1.941478921175 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.23774550E-03. + Largest element of DIIS residual : 0.13737564E-03. + The total correlation energy is -1.941530523769 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.35273167E-03. + Largest element of DIIS residual : 0.25967577E-03. + The total correlation energy is -1.941534515436 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.18633878E-03. + Largest element of DIIS residual : 0.14743052E-03. + The total correlation energy is -1.941516347577 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.22735526E-03. + Largest element of DIIS residual : 0.10980969E-03. + The total correlation energy is -1.941548942477 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.17751384E-03. + Largest element of DIIS residual : 0.90010600E-04. + The total correlation energy is -1.941535465176 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10727582E-03. + Largest element of DIIS residual : 0.52432539E-04. + The total correlation energy is -1.941536548240 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.48743148E-04. + Largest element of DIIS residual : 0.28267522E-04. + The total correlation energy is -1.941541896614 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.55241915E-04. + Largest element of DIIS residual : 0.27996858E-04. + The total correlation energy is -1.941539421384 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.34027583E-04. + Largest element of DIIS residual : 0.18671618E-04. + The total correlation energy is -1.941533227219 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.16440125E-04. + Largest element of DIIS residual : 0.12965087E-04. + The total correlation energy is -1.941536967481 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.12107388E-04. + Largest element of DIIS residual : 0.65959521E-05. + The total correlation energy is -1.941532823699 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.15524482E-04. + Largest element of DIIS residual : 0.29304620E-05. + The total correlation energy is -1.941533049883 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.78136544E-05. + Largest element of DIIS residual : -0.25798987E-05. + The total correlation energy is -1.941532807072 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.34200520E-05. + Largest element of DIIS residual : 0.79532698E-06. + The total correlation energy is -1.941532513230 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.16805497E-05. + Largest element of DIIS residual : -0.31179987E-06. + The total correlation energy is -1.941532525767 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.42076595E-06. + Largest element of DIIS residual : 0.41470054E-06. + The total correlation energy is -1.941532566343 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.16695899E-06. + Largest element of DIIS residual : 0.19460207E-06. + The total correlation energy is -1.941532466579 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.21265179E-06. + Largest element of DIIS residual : 0.65756881E-07. + The total correlation energy is -1.941532531579 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.14500300E-06. + Largest element of DIIS residual : 0.46417033E-07. + The total correlation energy is -1.941532491848 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.89578248E-07. + Largest element of DIIS residual : 0.20232162E-07. + The total correlation energy is -1.941532489233 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.30076099E-07. + Largest element of DIIS residual : 0.11507521E-07. + The total correlation energy is -1.941532481003 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.13980497E-07. + Largest element of DIIS residual : 0.71141225E-08. + The total correlation energy is -1.941532475412 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.76163889E-08. + Largest element of DIIS residual : 0.67454304E-08. + Amplitude equations converged in 35iterations. + The total correlation energy is -1.941532474832 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.11967 [ 8 32 ] 0.09937 [ 8 30 ]-0.09324 +[ 9 28 ] 0.07257 [ 24 247 ]-0.06971 [ 8 25 ] 0.05343 +[ 22 247 ]-0.05330 [ 12 116 ]-0.04707 [ 7 28 ] 0.04155 +[ 18 182 ] 0.04063 [ 9 25 ]-0.03905 [ 23 248 ]-0.03861 +[ 19 183 ]-0.03737 [ 9 30 ]-0.03646 [ 21 183 ] 0.03584 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2946332355. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06455 [ 15 15 116 116]-0.05185 [ 21 21 183 183]-0.04261 +[ 24 15 247 116]-0.04196 [ 15 24 116 247]-0.04196 [ 9 9 28 28]-0.03665 +[ 24 21 247 183] 0.03537 [ 21 24 183 247] 0.03537 [ 21 15 183 116] 0.03171 +[ 15 21 116 183] 0.03171 [ 21 9 183 28]-0.03165 [ 9 21 28 183]-0.03165 +[ 24 9 247 28] 0.02940 [ 9 24 28 247] 0.02940 [ 24 8 247 32]-0.02846 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6935554327. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.136503048607 -1715.461683027630 DIIS + 1 -1.683217224220 -1715.008397203243 DIIS + 2 -2.090864806977 -1715.416044786000 DIIS + 3 -1.919188649471 -1715.244368628493 DIIS + 4 -1.916345387249 -1715.241525366272 DIIS + 5 -1.939972065634 -1715.265152044657 DIIS + 6 -1.941187362181 -1715.266367341204 DIIS + 7 -1.940561982437 -1715.265741961460 DIIS + 8 -1.941547671904 -1715.266727650927 DIIS + 9 -1.941727344533 -1715.266907323556 DIIS + 10 -1.941410042665 -1715.266590021688 DIIS + 11 -1.941533730372 -1715.266713709395 DIIS + 12 -1.941513374930 -1715.266693353954 DIIS + 13 -1.941478921175 -1715.266658900198 DIIS + 14 -1.941530523769 -1715.266710502792 DIIS + 15 -1.941534515436 -1715.266714494459 DIIS + 16 -1.941516347577 -1715.266696326600 DIIS + 17 -1.941548942477 -1715.266728921500 DIIS + 18 -1.941535465176 -1715.266715444199 DIIS + 19 -1.941536548240 -1715.266716527263 DIIS + 20 -1.941541896614 -1715.266721875637 DIIS + 21 -1.941539421384 -1715.266719400407 DIIS + 22 -1.941533227219 -1715.266713206242 DIIS + 23 -1.941536967481 -1715.266716946504 DIIS + 24 -1.941532823699 -1715.266712802722 DIIS + 25 -1.941533049883 -1715.266713028906 DIIS + 26 -1.941532807072 -1715.266712786095 DIIS + 27 -1.941532513230 -1715.266712492253 DIIS + 28 -1.941532525767 -1715.266712504790 DIIS + 29 -1.941532566343 -1715.266712545366 DIIS + 30 -1.941532466579 -1715.266712445602 DIIS + 31 -1.941532531579 -1715.266712510602 DIIS + 32 -1.941532491848 -1715.266712470871 DIIS + 33 -1.941532489233 -1715.266712468256 DIIS + 34 -1.941532481003 -1715.266712460026 DIIS + 35 -1.941532474832 -1715.266712453855 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.266712453855 + E(CCSD + T(CCSD)) = -1715.442353666064 + E(CCSD(T)) = -1715.404931370512 + @CHECKOUT-I, Total execution time (CPU/WALL): 157157.79/ 5174.75 seconds. +--executable xvcc finished with status 0 in 5174.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.10310432E+00. + Largest element of DIIS residual : 0.10310432E+00. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11251779E+00. + Largest element of DIIS residual : -0.12095872E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.16385812E-01. + Largest element of DIIS residual : 0.99390382E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.70359310E-02. + Largest element of DIIS residual : 0.48377769E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71677383E-02. + Largest element of DIIS residual : 0.61192565E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.46073200E-02. + Largest element of DIIS residual : 0.34527039E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45553140E-02. + Largest element of DIIS residual : 0.31826781E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.28465190E-02. + Largest element of DIIS residual : 0.18522703E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.22049617E-02. + Largest element of DIIS residual : 0.12375845E-02. + Convergence information after 10 iterations: + Largest element of residual vector : 0.12306659E-02. + Largest element of DIIS residual : -0.47709217E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.65978246E-03. + Largest element of DIIS residual : -0.32413488E-03. + Convergence information after 12 iterations: + Largest element of residual vector : 0.31395340E-03. + Largest element of DIIS residual : 0.17191813E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15476423E-03. + Largest element of DIIS residual : -0.12259475E-03. + Convergence information after 14 iterations: + Largest element of residual vector : 0.10404680E-03. + Largest element of DIIS residual : 0.94661850E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.64854624E-04. + Largest element of DIIS residual : 0.72278230E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.87474117E-04. + Largest element of DIIS residual : 0.85719566E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.65485790E-04. + Largest element of DIIS residual : 0.54211636E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.73018099E-04. + Largest element of DIIS residual : 0.50539808E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.54140275E-04. + Largest element of DIIS residual : 0.29953289E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.38056582E-04. + Largest element of DIIS residual : 0.14320116E-04. + Convergence information after 21 iterations: + Largest element of residual vector : 0.20349400E-04. + Largest element of DIIS residual : 0.77523709E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.56425595E-05. + Largest element of DIIS residual : 0.36380855E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.42144831E-05. + Largest element of DIIS residual : 0.22732056E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.19109827E-05. + Largest element of DIIS residual : 0.18653455E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18076999E-05. + Largest element of DIIS residual : 0.14239955E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.15289296E-05. + Largest element of DIIS residual : 0.15675291E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.14827358E-05. + Largest element of DIIS residual : 0.12610191E-05. + Convergence information after 28 iterations: + Largest element of residual vector : 0.12510912E-05. + Largest element of DIIS residual : 0.10012052E-05. + Convergence information after 29 iterations: + Largest element of residual vector : 0.97917616E-06. + Largest element of DIIS residual : 0.72996489E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.60887992E-06. + Largest element of DIIS residual : 0.32978794E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.41927220E-06. + Largest element of DIIS residual : 0.25621055E-06. + Convergence information after 32 iterations: + Largest element of residual vector : 0.20338329E-06. + Largest element of DIIS residual : 0.10064602E-06. + Convergence information after 33 iterations: + Largest element of residual vector : 0.12285936E-06. + Largest element of DIIS residual : 0.93306529E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.95822007E-07. + Largest element of DIIS residual : 0.71677432E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.62257460E-07. + Largest element of DIIS residual : 0.46586021E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.63933473E-07. + Largest element of DIIS residual : 0.51543664E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.36106097E-07. + Largest element of DIIS residual : 0.29458477E-07. + Convergence information after 38 iterations: + Largest element of residual vector : 0.39300569E-07. + Largest element of DIIS residual : 0.26308333E-07. + Convergence information after 39 iterations: + Largest element of residual vector : 0.26217147E-07. + Largest element of DIIS residual : 0.13185848E-07. + Convergence information after 40 iterations: + Largest element of residual vector : 0.18070618E-07. + Largest element of DIIS residual : 0.10081533E-07. + Convergence information after 41 iterations: + Largest element of residual vector : 0.13695430E-07. + Largest element of DIIS residual : 0.57616897E-08. + Amplitude equations converged in 41 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 10477.73/ 508.66 seconds. +--executable xlambda finished with status 0 in 508.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.033 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.325179979023005 0.0000000000D+00 + + + calling reload -8917558011965 -8917558012273 -8917557904187 -8917557809323 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000995 + E(SCF)= -1713.325179979023005 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3098449947 -7110.6023783457 A1 A1 (1) + 2 2 -31.8815908593 -867.5421922753 A1 A1 (1) + 3 109 -27.3725166929 -744.8440463527 B1 B1 (2) + 4 185 -27.3595911266 -744.4923238143 B2 B2 (3) + 5 3 -27.3496671117 -744.2222776390 A1 A1 (1) + 6 110 -20.6767450736 -562.6428376617 E B1 (2) + 7 4 -20.6767447606 -562.6428291451 E A1 (1) + 8 186 -20.6461499109 -561.8103009606 E B2 (3) + 9 5 -20.6461497795 -561.8102973825 E A1 (1) + 10 111 -11.3989545831 -310.1813235211 E B1 (2) + 11 6 -11.3989535749 -310.1812960845 E A1 (1) + 12 187 -11.3752415234 -309.5360583622 E B2 (3) + 13 7 -11.3752406948 -309.5360358146 E A1 (1) + 14 8 -4.0832849978 -111.1118336056 A1 A1 (1) + 15 112 -2.6770408479 -72.8459848907 B1 B1 (2) + 16 188 -2.6689417378 -72.6255968985 B2 B2 (3) + 17 9 -2.6524476120 -72.1767689184 A1 A1 (1) + 18 10 -1.5117454604 -41.1366853273 A1 A1 (1) + 19 113 -1.5116241492 -41.1333842807 B1 B1 (2) + 20 11 -1.4893534300 -40.5273672006 A1 A1 (1) + 21 189 -1.4892297906 -40.5240028018 B2 B2 (3) + 22 12 -0.8424145000 -22.9232639409 A1 A1 (1) + 23 114 -0.8192985198 -22.2942461409 B1 B1 (2) + 24 13 -0.7976766231 -21.7058844201 A1 A1 (1) + 25 190 -0.7962807564 -21.6679009558 B2 B2 (3) + 26 14 -0.7078486360 -19.2615406228 A1 A1 (1) + 27 261 -0.6602767716 -17.9670443810 A2 A2 (4) + 28 191 -0.6559086841 -17.8481826791 B2 B2 (3) + 29 115 -0.6533273806 -17.7779418402 B1 B1 (2) + 30 116 -0.6435194519 -17.5110545312 B1 B1 (2) + 31 15 -0.6419795451 -17.4691515369 A1 A1 (1) + 32 16 -0.6293510049 -17.1255114884 A1 A1 (1) + 33 192 -0.6289708261 -17.1151662954 B2 B2 (3) + 34 262 -0.6204560766 -16.8834681821 A2 A2 (4) + 35 193 -0.6122382951 -16.6598509806 B2 B2 (3) + 36 117 -0.6047220833 -16.4553244599 B1 B1 (2) + 37 17 -0.6036681191 -16.4266446356 A1 A1 (1) + 38 263 -0.4317822103 -11.7493912711 A2 A2 (4) + 39 118 -0.4306391578 -11.7182872294 B1 B1 (2) + 40 18 -0.3697784940 -10.0621843735 A1 A1 (1) + 41 194 -0.3179702813 -8.6524112335 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0056729073 0.1543676562 A1 A1 (1) + 43 20 0.0770619794 2.0969630668 A1 A1 (1) + 44 195 0.1023917493 2.7862211460 B2 B2 (3) + 45 119 0.1028121814 2.7976616869 B1 B1 (2) + 46 264 0.1129761588 3.0742375727 A2 A2 (4) + 47 120 0.1171880966 3.1888502272 B1 B1 (2) + 48 21 0.1195915202 3.2542507077 A1 A1 (1) + 49 196 0.1299160487 3.5351954106 B2 B2 (3) + 50 22 0.1481063156 4.0301777376 A1 A1 (1) + 51 197 0.1744287252 4.7464469161 B2 B2 (3) + 52 121 0.1764711156 4.8020231863 B1 B1 (2) + 53 265 0.2050124225 5.5786716308 A2 A2 (4) + 54 23 0.2658117932 7.2331066183 A1 A1 (1) + 55 24 0.2752221008 7.4891741062 A1 A1 (1) + 56 198 0.2810261388 7.6471100085 B2 B2 (3) + 57 25 0.3517299127 9.5710575085 A1 A1 (1) + 58 26 0.3880256668 10.5587151878 A1 A1 (1) + 59 122 0.3901792645 10.6173175604 B1 B1 (2) + 60 199 0.4204504842 11.4410393253 B2 B2 (3) + 61 266 0.4232728493 11.5178397854 A2 A2 (4) + 62 123 0.4245368438 11.5522348233 B1 B1 (2) + 63 27 0.4290747304 11.6757169957 A1 A1 (1) + 64 124 0.4410819809 12.0024508924 B1 B1 (2) + 65 28 0.4636310363 12.6160418835 A1 A1 (1) + 66 267 0.4864082962 13.2358426372 A2 A2 (4) + 67 200 0.4883506448 13.2886966279 B2 B2 (3) + 68 29 0.5131635656 13.9638905302 A1 A1 (1) + 69 201 0.5299337173 14.4202295591 B2 B2 (3) + 70 125 0.5542434049 15.0817297872 B1 B1 (2) + 71 30 0.5676590685 15.4467885546 A1 A1 (1) + 72 126 0.5879203603 15.9981263335 B1 B1 (2) + 73 31 0.5949067724 16.1882362713 A1 A1 (1) + 74 268 0.6200943164 16.8736241876 A2 A2 (4) + 75 202 0.6438937336 17.5212392544 B2 B2 (3) + 76 32 0.6448929071 17.5484281479 A1 A1 (1) + 77 203 0.6940665426 18.8865107948 B2 B2 (3) + 78 127 0.7188342015 19.5604730585 B1 B1 (2) + 79 33 0.7221935649 19.6518859846 A1 A1 (1) + 80 128 0.7340843285 19.9754501108 B1 B1 (2) + 81 204 0.7496983709 20.4003298058 B2 B2 (3) + 82 34 0.7569775212 20.5984055558 A1 A1 (1) + 83 35 0.7786332138 21.1876869084 A1 A1 (1) + 84 205 0.8277830810 22.5251227902 B2 B2 (3) + 85 269 0.8307965237 22.6071227330 A2 A2 (4) + 86 129 0.8337826797 22.6883801709 B1 B1 (2) + 87 270 0.8616592425 23.4469400072 A2 A2 (4) + 88 36 0.8673014555 23.6004724299 A1 A1 (1) + 89 271 0.8775729736 23.8799746452 A2 A2 (4) + 90 130 0.8794186995 23.9301994021 B1 B1 (2) + 91 37 0.8862420485 24.1158721675 A1 A1 (1) + 92 206 0.8930511510 24.3011572645 B2 B2 (3) + 93 38 0.8951680756 24.3587617117 A1 A1 (1) + 94 207 0.9175227143 24.9670623569 B2 B2 (3) + 95 131 0.9402016998 25.5841889255 B1 B1 (2) + 96 208 0.9583505155 26.0780433080 B2 B2 (3) + 97 132 0.9654047053 26.2699975726 B1 B1 (2) + 98 39 0.9818809292 26.7183384180 A1 A1 (1) + 99 272 0.9837040445 26.7679479060 A2 A2 (4) + 100 40 1.0536943518 28.6724809938 A1 A1 (1) + 101 133 1.0881806466 29.6109007818 B1 B1 (2) + 102 209 1.0885593207 29.6212050287 B2 B2 (3) + 103 41 1.1266490124 30.6576782342 A1 A1 (1) + 104 134 1.1483727512 31.2488112187 B1 B1 (2) + 105 42 1.1540674117 31.4037708085 A1 A1 (1) + 106 273 1.1581938242 31.5160562019 A2 A2 (4) + 107 210 1.1818536168 32.1598718907 B2 B2 (3) + 108 211 1.2305211501 33.4841827965 B2 B2 (3) + 109 43 1.3075663106 35.5806881980 A1 A1 (1) + 110 135 1.3201946609 35.9243230810 B1 B1 (2) + 111 44 1.3327402588 36.2657061558 A1 A1 (1) + 112 212 1.4163329013 38.5403775998 B2 B2 (3) + 113 274 1.4164297473 38.5430129127 A2 A2 (4) + 114 45 1.4506284362 39.4736065496 A1 A1 (1) + 115 136 1.4790023921 40.2457011419 B1 B1 (2) + 116 46 1.4926949093 40.6182934763 A1 A1 (1) + 117 213 1.5017496849 40.8646864457 B2 B2 (3) + 118 137 1.5185836070 41.3227607563 B1 B1 (2) + 119 138 1.6472938874 44.8251455435 B1 B1 (2) + 120 47 1.6843752461 45.8341806123 A1 A1 (1) + 121 214 1.7433722191 47.4395698630 B2 B2 (3) + 122 48 1.7810352504 48.4644330482 A1 A1 (1) + 123 275 1.7833718166 48.5280142453 A2 A2 (4) + 124 49 1.8122499892 49.3138292719 A1 A1 (1) + 125 139 1.8146378545 49.3788063898 B1 B1 (2) + 126 276 1.8147903092 49.3829548955 A2 A2 (4) + 127 277 1.8358180588 49.9551490507 A2 A2 (4) + 128 140 1.8513869557 50.3788002720 B1 B1 (2) + 129 215 1.8626422072 50.6850712365 B2 B2 (3) + 130 50 1.8919235796 51.4818578871 A1 A1 (1) + 131 216 1.9021480378 51.7600795388 B2 B2 (3) + 132 51 1.9985914026 54.3844369172 A1 A1 (1) + 133 52 2.1571881455 58.7000736929 A1 A1 (1) + 134 217 2.1654706319 58.9254516063 B2 B2 (3) + 135 141 2.1872178157 59.5172225636 B1 B1 (2) + 136 218 2.2175441029 60.3424427908 B2 B2 (3) + 137 278 2.2553919081 61.3723339280 A2 A2 (4) + 138 142 2.2644205745 61.6180164304 B1 B1 (2) + 139 53 2.2696284089 61.7597288089 A1 A1 (1) + 140 279 2.3168513968 63.0447316393 A2 A2 (4) + 141 143 2.3188833510 63.1000239241 B1 B1 (2) + 142 54 2.3233317843 63.2210719488 A1 A1 (1) + 143 219 2.3392167573 63.6533240395 B2 B2 (3) + 144 55 2.3937284353 65.1366622079 A1 A1 (1) + 145 144 2.3941200037 65.1473173264 B1 B1 (2) + 146 220 2.4027816641 65.3830130877 B2 B2 (3) + 147 280 2.4094951045 65.5656950890 A2 A2 (4) + 148 56 2.4160519561 65.7441160931 A1 A1 (1) + 149 221 2.4440767702 66.5067100531 B2 B2 (3) + 150 281 2.4716315594 67.2565139856 A2 A2 (4) + 151 145 2.4760259637 67.3760918059 B1 B1 (2) + 152 57 2.4944285352 67.8768512352 A1 A1 (1) + 153 146 2.5126911832 68.3738031513 B1 B1 (2) + 154 58 2.5214425956 68.6119411908 A1 A1 (1) + 155 222 2.5222834120 68.6348209681 B2 B2 (3) + 156 59 2.5886121662 70.4397181293 A1 A1 (1) + 157 147 2.6607537574 72.4027906269 B1 B1 (2) + 158 148 2.7447584484 74.6886744789 B1 B1 (2) + 159 282 2.7504792187 74.8443445525 A2 A2 (4) + 160 60 2.7536896434 74.9317046511 A1 A1 (1) + 161 223 2.7778831280 75.5900428353 B2 B2 (3) + 162 224 2.8187642800 76.7024755363 B2 B2 (3) + 163 61 2.8583984427 77.7809759341 A1 A1 (1) + 164 283 2.8800199310 78.3693265422 A2 A2 (4) + 165 225 2.8876122293 78.5759234818 B2 B2 (3) + 166 62 2.8903194710 78.6495912730 A1 A1 (1) + 167 149 2.9080607662 79.1323564602 B1 B1 (2) + 168 63 2.9130084676 79.2669902605 A1 A1 (1) + 169 150 2.9209137971 79.4821052113 B1 B1 (2) + 170 284 2.9233904534 79.5494984561 A2 A2 (4) + 171 226 2.9342756091 79.8456986009 B2 B2 (3) + 172 227 2.9992080651 81.6126005548 B2 B2 (3) + 173 228 3.0866267575 83.9913841120 B2 B2 (3) + 174 285 3.0873887715 84.0121195657 A2 A2 (4) + 175 151 3.1005517662 84.3703028618 B1 B1 (2) + 176 152 3.1256555026 85.0534102586 B1 B1 (2) + 177 64 3.1288916600 85.1414705766 A1 A1 (1) + 178 286 3.1593474101 85.9702136699 A2 A2 (4) + 179 65 3.1605879191 86.0039696365 A1 A1 (1) + 180 229 3.1776966605 86.4695221586 B2 B2 (3) + 181 66 3.1840980322 86.6437123387 A1 A1 (1) + 182 153 3.2241635276 87.7339498925 B1 B1 (2) + 183 230 3.2499198928 88.4348162222 B2 B2 (3) + 184 67 3.2598222878 88.7042740898 A1 A1 (1) + 185 287 3.2734518691 89.0751538522 A2 A2 (4) + 186 154 3.2977905826 89.7374439162 B1 B1 (2) + 187 288 3.3015366149 89.8393786361 A2 A2 (4) + 188 68 3.3196488627 90.3322379574 A1 A1 (1) + 189 69 3.3334320198 90.7072967291 A1 A1 (1) + 190 155 3.3536794949 91.2582585368 B1 B1 (2) + 191 156 3.3587495891 91.3962228130 B1 B1 (2) + 192 231 3.3646542736 91.5568974482 B2 B2 (3) + 193 289 3.3751635829 91.8428702920 A2 A2 (4) + 194 70 3.4361350002 93.5019869048 A1 A1 (1) + 195 232 3.4421619785 93.6659893224 B2 B2 (3) + 196 157 3.5094132840 95.4959903813 B1 B1 (2) + 197 71 3.5231599693 95.8700567044 A1 A1 (1) + 198 290 3.5469364375 96.5170472962 A2 A2 (4) + 199 233 3.5715554054 97.1869634720 B2 B2 (3) + 200 72 3.6181235266 98.4541464701 A1 A1 (1) + 201 73 3.7395961590 101.7595848446 A1 A1 (1) + 202 234 3.7511586242 102.0742155185 B2 B2 (3) + 203 158 3.7554515594 102.1910322242 B1 B1 (2) + 204 74 3.7744885534 102.7090551661 A1 A1 (1) + 205 159 3.8192115027 103.9260284853 B1 B1 (2) + 206 291 3.8385111961 104.4511998414 A2 A2 (4) + 207 235 3.8501482094 104.7678590726 B2 B2 (3) + 208 75 3.8974892135 106.0560732848 A1 A1 (1) + 209 160 3.9208900348 106.6928420062 B1 B1 (2) + 210 236 4.0402172910 109.9399017244 B2 B2 (3) + 211 237 4.0525576603 110.2757002450 B2 B2 (3) + 212 76 4.0562276653 110.3755661574 A1 A1 (1) + 213 161 4.0825151425 111.0908847779 B1 B1 (2) + 214 292 4.0837720039 111.1250857168 A2 A2 (4) + 215 77 4.1623907479 113.2644105005 A1 A1 (1) + 216 78 4.5458503610 123.6988770511 A1 A1 (1) + 217 162 4.5550491034 123.9491875580 B1 B1 (2) + 218 238 4.6115170148 125.4857575462 B2 B2 (3) + 219 293 4.6222519359 125.7778695993 A2 A2 (4) + 220 79 4.6233399745 125.8074766340 A1 A1 (1) + 221 239 4.6489891651 126.5054265929 B2 B2 (3) + 222 163 4.6596530851 126.7956066084 B1 B1 (2) + 223 294 4.6703021531 127.0853824825 A2 A2 (4) + 224 80 4.8285159865 131.3905997620 A1 A1 (1) + 225 164 4.8957042488 133.2188853279 B1 B1 (2) + 226 81 4.9173698740 133.8084369624 A1 A1 (1) + 227 240 4.9391275765 134.4004941467 B2 B2 (3) + 228 82 5.0283616437 136.8286765596 A1 A1 (1) + 229 241 5.0627935704 137.7656169187 B2 B2 (3) + 230 83 5.1380670627 139.8139127781 A1 A1 (1) + 231 165 5.1776445796 140.8908717638 B1 B1 (2) + 232 166 5.4948972994 149.5237571582 B1 B1 (2) + 233 295 5.5095008717 149.9211405624 A2 A2 (4) + 234 242 5.5097680386 149.9284105441 B2 B2 (3) + 235 84 5.5100612682 149.9363897263 A1 A1 (1) + 236 167 5.5137829355 150.0376614432 B1 B1 (2) + 237 243 5.5353491295 150.6245074151 B2 B2 (3) + 238 85 5.5355086506 150.6288482044 A1 A1 (1) + 239 296 5.5358955205 150.6393754709 A2 A2 (4) + 240 168 5.5386328933 150.7138631721 B1 B1 (2) + 241 86 5.6330436329 153.2829100037 A1 A1 (1) + 242 297 5.7943601567 157.6725557813 A2 A2 (4) + 243 244 5.8430376739 158.9971383652 B2 B2 (3) + 244 169 5.8829664541 160.0836557105 B1 B1 (2) + 245 298 5.8863935410 160.1769114883 A2 A2 (4) + 246 87 5.9027214557 160.6212166340 A1 A1 (1) + 247 245 5.9175952194 161.0259523200 B2 B2 (3) + 248 299 5.9210632757 161.1203229319 A2 A2 (4) + 249 88 5.9264652036 161.2673168628 A1 A1 (1) + 250 170 5.9409785237 161.6622443799 B1 B1 (2) + 251 246 6.0309142746 164.1095205781 B2 B2 (3) + 252 89 6.3204016932 171.9868737167 A1 A1 (1) + 253 300 6.6947567840 182.1735936187 A2 A2 (4) + 254 90 6.7360499387 183.2972374834 A1 A1 (1) + 255 171 6.7384329040 183.3620812666 B1 B1 (2) + 256 247 6.7384681203 183.3630395504 B2 B2 (3) + 257 301 6.7446279763 183.5306577523 A2 A2 (4) + 258 91 6.7467200334 183.5875855206 A1 A1 (1) + 259 172 6.7538040302 183.7803508732 B1 B1 (2) + 260 248 6.7647238306 184.0774937494 B2 B2 (3) + 261 302 6.7650036016 184.0851067053 A2 A2 (4) + 262 173 6.7694368050 184.2057403017 B1 B1 (2) + 263 249 6.7754901064 184.3704590080 B2 B2 (3) + 264 92 6.7757681678 184.3780254436 A1 A1 (1) + 265 93 6.7943053077 184.8824466639 A1 A1 (1) + 266 174 6.8052375304 185.1799275665 B1 B1 (2) + 267 250 6.8444556134 186.2471058600 B2 B2 (3) + 268 94 6.9225867777 188.3731629278 A1 A1 (1) + 269 175 6.9288182756 188.5427306066 B1 B1 (2) + 270 95 6.9768356220 189.8493490284 A1 A1 (1) + 271 251 6.9948659475 190.3399791278 B2 B2 (3) + 272 303 7.0019734054 190.5333828903 A2 A2 (4) + 273 96 7.2597464088 197.5477429170 A1 A1 (1) + 274 252 7.2642891241 197.6713564836 B2 B2 (3) + 275 304 7.2648849770 197.6875704664 A2 A2 (4) + 276 176 7.2686903496 197.7911199181 B1 B1 (2) + 277 305 7.2952453844 198.5137191511 A2 A2 (4) + 278 177 7.2953646712 198.5169651102 B1 B1 (2) + 279 97 7.2959121278 198.5318621616 A1 A1 (1) + 280 253 7.3018337412 198.6929974561 B2 B2 (3) + 281 98 7.4625153994 203.0653676602 A1 A1 (1) + 282 178 7.4811397890 203.5721630681 B1 B1 (2) + 283 254 7.5067674851 204.2695281312 B2 B2 (3) + 284 99 7.5265031563 204.8065630468 A1 A1 (1) + 285 100 7.9173454957 215.4419237942 A1 A1 (1) + 286 255 7.9923374569 217.4825588011 B2 B2 (3) + 287 101 8.0084882143 217.9220432524 A1 A1 (1) + 288 179 8.1841857515 222.7030163019 B1 B1 (2) + 289 306 9.0105856045 245.1904995433 A2 A2 (4) + 290 256 9.0191168750 245.4226472147 B2 B2 (3) + 291 102 9.0218727879 245.4976394166 A1 A1 (1) + 292 180 9.0615382364 246.5769911434 B1 B1 (2) + 293 307 9.1276745849 248.3766526806 A2 A2 (4) + 294 181 9.1538367582 249.0885616094 B1 B1 (2) + 295 103 9.1841432760 249.9132438851 A1 A1 (1) + 296 257 9.2693149208 252.2308821659 B2 B2 (3) + 297 104 9.3559242672 254.5876422971 A1 A1 (1) + 298 182 9.5921666997 261.0161257027 B1 B1 (2) + 299 308 9.6561925110 262.7583566022 A2 A2 (4) + 300 105 9.7979509078 266.6157986867 A1 A1 (1) + 301 258 9.8024249009 266.7375422284 B2 B2 (3) + 302 259 10.0263522240 272.8309144719 B2 B2 (3) + 303 106 10.1536690123 276.2953804092 A1 A1 (1) + 304 183 10.2454996084 278.7942179683 B1 B1 (2) + 305 107 14.2159773407 386.8364098241 A1 A1 (1) + 306 184 14.3959489818 391.7336871515 B1 B1 (2) + 307 108 14.5670463341 396.3894828021 A1 A1 (1) + 308 260 14.5898193878 397.0091690990 B2 B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.61/ 3.13 seconds. +--executable xvscf finished with status 0 in 3.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24835298 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52744519 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101960059 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82143324 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3098450 1 155 2.2644206 2 + 2 -31.8815909 1 156 2.3188834 2 + 3 -27.3496671 1 157 2.3941200 2 + 4 -20.6767448 1 158 2.4760260 2 + 5 -20.6461498 1 159 2.5126912 2 + 6 -11.3989536 1 160 2.6607538 2 + 7 -11.3752407 1 161 2.7447584 2 + 8 -4.0832850 1 162 2.9080608 2 + 9 -2.6524476 1 163 2.9209138 2 + 10 -1.5117455 1 164 3.1005518 2 + 11 -1.4893534 1 165 3.1256555 2 + 12 -0.8424145 1 166 3.2241635 2 + 13 -0.7976766 1 167 3.2977906 2 + 14 -0.7078486 1 168 3.3536795 2 + 15 -0.6419795 1 169 3.3587496 2 + 16 -0.6293510 1 170 3.5094133 2 + 17 -0.6036681 1 171 3.7554516 2 + 18 -0.3697785 1 172 3.8192115 2 + 19 -27.3725167 2 173 3.9208900 2 + 20 -20.6767451 2 174 4.0825151 2 + 21 -11.3989546 2 175 4.5550491 2 + 22 -2.6770408 2 176 4.6596531 2 + 23 -1.5116241 2 177 4.8957042 2 + 24 -0.8192985 2 178 5.1776446 2 + 25 -0.6533274 2 179 5.4948973 2 + 26 -0.6435195 2 180 5.5137829 2 + 27 -0.6047221 2 181 5.5386329 2 + 28 -0.4306392 2 182 5.8829665 2 + 29 -27.3595911 3 183 5.9409785 2 + 30 -20.6461499 3 184 6.7384329 2 + 31 -11.3752415 3 185 6.7538040 2 + 32 -2.6689417 3 186 6.7694368 2 + 33 -1.4892298 3 187 6.8052375 2 + 34 -0.7962808 3 188 6.9288183 2 + 35 -0.6559087 3 189 7.2686903 2 + 36 -0.6289708 3 190 7.2953647 2 + 37 -0.6122383 3 191 7.4811398 2 + 38 -0.3179703 3 192 8.1841858 2 + 39 -0.6602768 4 193 9.0615382 2 + 40 -0.6204561 4 194 9.1538368 2 + 41 -0.4317822 4 195 9.5921667 2 + 42 0.0056729 1 196 10.2454996 2 + 43 0.0770620 1 197 14.3959490 2 + 44 0.1195915 1 198 0.1023917 3 + 45 0.1481063 1 199 0.1299160 3 + 46 0.2658118 1 200 0.1744287 3 + 47 0.2752221 1 201 0.2810261 3 + 48 0.3517299 1 202 0.4204505 3 + 49 0.3880257 1 203 0.4883506 3 + 50 0.4290747 1 204 0.5299337 3 + 51 0.4636310 1 205 0.6438937 3 + 52 0.5131636 1 206 0.6940665 3 + 53 0.5676591 1 207 0.7496984 3 + 54 0.5949068 1 208 0.8277831 3 + 55 0.6448929 1 209 0.8930512 3 + 56 0.7221936 1 210 0.9175227 3 + 57 0.7569775 1 211 0.9583505 3 + 58 0.7786332 1 212 1.0885593 3 + 59 0.8673015 1 213 1.1818536 3 + 60 0.8862420 1 214 1.2305212 3 + 61 0.8951681 1 215 1.4163329 3 + 62 0.9818809 1 216 1.5017497 3 + 63 1.0536944 1 217 1.7433722 3 + 64 1.1266490 1 218 1.8626422 3 + 65 1.1540674 1 219 1.9021480 3 + 66 1.3075663 1 220 2.1654706 3 + 67 1.3327403 1 221 2.2175441 3 + 68 1.4506284 1 222 2.3392168 3 + 69 1.4926949 1 223 2.4027817 3 + 70 1.6843752 1 224 2.4440768 3 + 71 1.7810353 1 225 2.5222834 3 + 72 1.8122500 1 226 2.7778831 3 + 73 1.8919236 1 227 2.8187643 3 + 74 1.9985914 1 228 2.8876122 3 + 75 2.1571881 1 229 2.9342756 3 + 76 2.2696284 1 230 2.9992081 3 + 77 2.3233318 1 231 3.0866268 3 + 78 2.3937284 1 232 3.1776967 3 + 79 2.4160520 1 233 3.2499199 3 + 80 2.4944285 1 234 3.3646543 3 + 81 2.5214426 1 235 3.4421620 3 + 82 2.5886122 1 236 3.5715554 3 + 83 2.7536896 1 237 3.7511586 3 + 84 2.8583984 1 238 3.8501482 3 + 85 2.8903195 1 239 4.0402173 3 + 86 2.9130085 1 240 4.0525577 3 + 87 3.1288917 1 241 4.6115170 3 + 88 3.1605879 1 242 4.6489892 3 + 89 3.1840980 1 243 4.9391276 3 + 90 3.2598223 1 244 5.0627936 3 + 91 3.3196489 1 245 5.5097680 3 + 92 3.3334320 1 246 5.5353491 3 + 93 3.4361350 1 247 5.8430377 3 + 94 3.5231600 1 248 5.9175952 3 + 95 3.6181235 1 249 6.0309143 3 + 96 3.7395962 1 250 6.7384681 3 + 97 3.7744886 1 251 6.7647238 3 + 98 3.8974892 1 252 6.7754901 3 + 99 4.0562277 1 253 6.8444556 3 + 100 4.1623907 1 254 6.9948659 3 + 101 4.5458504 1 255 7.2642891 3 + 102 4.6233400 1 256 7.3018337 3 + 103 4.8285160 1 257 7.5067675 3 + 104 4.9173699 1 258 7.9923375 3 + 105 5.0283616 1 259 9.0191169 3 + 106 5.1380671 1 260 9.2693149 3 + 107 5.5100613 1 261 9.8024249 3 + 108 5.5355087 1 262 10.0263522 3 + 109 5.6330436 1 263 14.5898194 3 + 110 5.9027215 1 264 0.1129762 4 + 111 5.9264652 1 265 0.2050124 4 + 112 6.3204017 1 266 0.4232728 4 + 113 6.7360499 1 267 0.4864083 4 + 114 6.7467200 1 268 0.6200943 4 + 115 6.7757682 1 269 0.8307965 4 + 116 6.7943053 1 270 0.8616592 4 + 117 6.9225868 1 271 0.8775730 4 + 118 6.9768356 1 272 0.9837040 4 + 119 7.2597464 1 273 1.1581938 4 + 120 7.2959121 1 274 1.4164297 4 + 121 7.4625154 1 275 1.7833718 4 + 122 7.5265032 1 276 1.8147903 4 + 123 7.9173455 1 277 1.8358181 4 + 124 8.0084882 1 278 2.2553919 4 + 125 9.0218728 1 279 2.3168514 4 + 126 9.1841433 1 280 2.4094951 4 + 127 9.3559243 1 281 2.4716316 4 + 128 9.7979509 1 282 2.7504792 4 + 129 10.1536690 1 283 2.8800199 4 + 130 14.2159773 1 284 2.9233905 4 + 131 14.5670463 1 285 3.0873888 4 + 132 0.1028122 2 286 3.1593474 4 + 133 0.1171881 2 287 3.2734519 4 + 134 0.1764711 2 288 3.3015366 4 + 135 0.3901793 2 289 3.3751636 4 + 136 0.4245368 2 290 3.5469364 4 + 137 0.4410820 2 291 3.8385112 4 + 138 0.5542434 2 292 4.0837720 4 + 139 0.5879204 2 293 4.6222519 4 + 140 0.7188342 2 294 4.6703022 4 + 141 0.7340843 2 295 5.5095009 4 + 142 0.8337827 2 296 5.5358955 4 + 143 0.8794187 2 297 5.7943602 4 + 144 0.9402017 2 298 5.8863935 4 + 145 0.9654047 2 299 5.9210633 4 + 146 1.0881806 2 300 6.6947568 4 + 147 1.1483728 2 301 6.7446280 4 + 148 1.3201947 2 302 6.7650036 4 + 149 1.4790024 2 303 7.0019734 4 + 150 1.5185836 2 304 7.2648850 4 + 151 1.6472939 2 305 7.2952454 4 + 152 1.8146379 2 306 9.0105856 4 + 153 1.8513870 2 307 9.1276746 4 + 154 2.1872178 2 308 9.6561925 4 +------------------------------------------------------------------------ + -261.30984499471435 -31.881590859335418 -27.349667111705060 -20.676744760615978 -20.646149779451200 -11.398953574866640 -11.375240694839455 -4.0832849977623979 -2.6524476119945568 -1.5117454604412313 -1.4893534299533062 -0.84241449998709506 -0.79767662308923004 -0.70784863597849101 -0.64197954510983879 -0.62935100493301155 -0.60366811911661500 -0.36977849400730362 -27.372516692873912 -20.676745073598337 -11.398954583142682 -2.6770408479369241 -1.5116241492049287 -0.81929851978359081 -0.65332738063717621 -0.64351945190580850 -0.60472208332880795 -0.43063915777944756 -27.359591126643434 -20.646149910946043 -11.375241523449786 -2.6689417377613491 -1.4892297905679566 -0.79628075637580464 -0.65590868412583758 -0.62897082606151045 -0.61223829511569050 -0.31797028127190657 -0.66027677155956199 -0.62045607655921997 -0.43178221034931757 5.6729073239388771E-003 7.7061979393081986E-002 0.11959152020670955 0.14810631559581067 0.26581179324767468 0.27522210084243365 0.35172991272659992 0.38802566677930572 0.42907473038327254 0.46363103625033086 0.51316356558905019 0.56765906854136972 0.59490677240869561 0.64489290713299297 0.72219356493958065 0.75697752124585416 0.77863321378969619 0.86730145553279303 0.88624204851938937 0.89516807556621103 0.98188092921433678 1.0536943518190098 1.1266490124208162 1.1540674116755019 1.3075663105760720 1.3327402588374013 1.4506284362441249 1.4926949093040591 1.6843752461452526 1.7810352504230438 1.8122499891668071 1.8919235795681797 1.9985914026410290 2.1571881454916340 2.2696284088539449 2.3233317843279382 2.3937284352800692 2.4160519561481562 2.4944285351979487 2.5214425956292645 2.5886121662340660 2.7536896433965166 2.8583984426919828 2.8903194709680164 2.9130084676429018 3.1288916599721621 3.1605879191157453 3.1840980322477552 3.2598222878219185 3.3196488627395362 3.3334320198194236 3.4361350002081772 3.5231599693101363 3.6181235265734180 3.7395961590322737 3.7744885534245007 3.8974892134588921 4.0562276652730471 4.1623907478539781 4.5458503609579015 4.6233399744751322 4.8285159865126746 4.9173698740492524 5.0283616436634526 5.1380670627038842 5.5100612681927341 5.5355086505585760 5.6330436328981399 5.9027214556832215 5.9264652036333851 6.3204016932365716 6.7360499386976036 6.7467200333751283 6.7757681678022488 6.7943053076786475 6.9225867777014116 6.9768356219775844 7.2597464088129948 7.2959121277768144 7.4625153993519744 7.5265031562801639 7.9173454957173384 8.0084882142532496 9.0218727878638880 9.1841432760486139 9.3559242672361425 9.7979509078059142 10.153669012255179 14.215977340720540 14.567046334076730 0.10281218142240289 0.11718809662481021 0.17647111562464485 0.39017926447630830 0.42453684377132378 0.44108198087328948 0.55424340488318768 0.58792036032793615 0.71883420151595268 0.73408432850131977 0.83378267974970066 0.87941869953238716 0.94020169975937451 0.96540470531748979 1.0881806465532713 1.1483727511875692 1.3201946609235018 1.4790023921358484 1.5185836070451757 1.6472938874363234 1.8146378544578683 1.8513869556535598 2.1872178157458273 2.2644205744563912 2.3188833510048688 2.3941200037049275 2.4760259636735125 2.5126911831789775 2.6607537574478783 2.7447584483658458 2.9080607662214919 2.9209137971018779 3.1005517662071651 3.1256555026376032 3.2241635275501523 3.2977905826050149 3.3536794949148017 3.3587495890769010 3.5094132840493266 3.7554515594461431 3.8192115026883524 3.9208900348015976 4.0825151424645698 4.5550491033829488 4.6596530850530709 4.8957042488292419 5.1776445795775459 5.4948972994219956 5.5137829355341728 5.5386328933233155 5.8829664540502833 5.9409785237136017 6.7384329040244380 6.7538040301612003 6.7694368049552898 6.8052375303528825 6.9288182756115422 7.2686903495708322 7.2953646711782545 7.4811397890246321 8.1841857515389211 9.0615382363606525 9.1538367582359292 9.5921666997171808 10.245499608382785 14.395948981834433 0.10239174925502663 0.12991604868439829 0.17442872515192057 0.28102613880698085 0.42045048416227493 0.48835064475058926 0.52993371733815786 0.64389373361999236 0.69406654256494316 0.74969837093346281 0.82778308103962039 0.89305115095783949 0.91752271429377219 0.95835051546978833 1.0885593206802737 1.1818536168456379 1.2305211500744668 1.4163329013173820 1.5017496848656513 1.7433722191058962 1.8626422071777144 1.9021480377504409 2.1654706319073154 2.2175441029122602 2.3392167573344946 2.4027816640769366 2.4440767702071096 2.5222834120257756 2.7778831279592753 2.8187642799637826 2.8876122292933233 2.9342756091144540 2.9992080650616053 3.0866267575352566 3.1776966605320460 3.2499198927989066 3.3646542736292937 3.4421619785197120 3.5715554054475716 3.7511586242420156 3.8501482093911799 4.0402172909896112 4.0525576602983069 4.6115170148330931 4.6489891650609456 4.9391275765386276 5.0627935703819640 5.5097680386238466 5.5353491294770381 5.8430376739019438 5.9175952193577963 6.0309142745789366 6.7384681203089762 6.7647238305936268 6.7754901063953712 6.8444556133819390 6.9948659474549872 7.2642891240723007 7.3018337412453951 7.5067674850828778 7.9923374568709633 9.0191168749871906 9.2693149208248560 9.8024249009104469 10.026352224045654 14.589819387829676 0.11297615881907135 0.20501242251407933 0.42327284931070380 0.48640829621267728 0.62009431639410439 0.83079652366935364 0.86165924247772285 0.87757297356645947 0.98370404446199500 1.1581938242026941 1.4164297472918059 1.7833718165659245 1.8147903092462325 1.8358180588032629 2.2553919080789928 2.3168513968066136 2.4094951045009965 2.4716315593718314 2.7504792186527074 2.8800199310060695 2.9233904534252337 3.0873887714846515 3.1593474100940346 3.2734518691251981 3.3015366148594323 3.3751635829013051 3.5469364374991601 3.8385111960697582 4.0837720039167644 4.6222519359066210 4.6703021531223543 5.5095008716986316 5.5358955205103335 5.7943601566862490 5.8863935410335158 5.9210632757429735 6.6947567839831761 6.7446279762583128 6.7650036015906316 7.0019734053771057 7.2648849770136046 7.2952453843681493 9.0105856045275541 9.1276745849159653 9.6561925110415405 + @CHECKOUT-I, Total execution time (CPU/WALL): 669.65/ 136.09 seconds. +--executable xvtran finished with status 0 in 136.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.46/ 34.38 seconds. +--executable xintprc finished with status 0 in 34.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.56/ 6.67 seconds. +--executable xfillfc finished with status 0 in 6.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00138 2.00136 2.00056 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98033 1.98020 1.98009 1.98003 1.96070 1.96044 1.96036 + 1.95994 1.94984 1.93794 1.93774 1.93725 1.93704 1.93589 1.93212 + 1.93132 1.93120 1.92801 1.92789 1.91623 1.89552 1.88863 1.88830 + 1.87122 0.12347 0.11688 0.11607 0.10416 0.08491 0.07803 0.07145 + 0.07004 0.06607 0.02805 0.02696 0.02654 0.02639 0.02424 0.02340 + 0.01866 0.01743 0.01743 0.01398 0.01288 0.01264 0.01227 0.01209 + 0.01204 0.01155 0.00977 0.00959 0.00921 0.00910 0.00906 0.00896 + 0.00889 0.00860 0.00843 0.00834 0.00817 0.00806 0.00797 0.00797 + 0.00786 0.00756 0.00722 0.00701 0.00700 0.00691 0.00676 0.00676 + 0.00632 0.00611 0.00606 0.00582 0.00581 0.00493 0.00484 0.00454 + 0.00451 0.00440 0.00414 0.00393 0.00362 0.00324 0.00316 0.00298 + 0.00296 0.00293 0.00283 0.00276 0.00262 0.00260 0.00255 0.00248 + 0.00242 0.00241 0.00240 0.00228 0.00222 0.00209 0.00171 0.00171 + 0.00170 0.00164 0.00152 0.00145 0.00145 0.00144 0.00144 0.00141 + 0.00141 0.00140 0.00118 0.00115 0.00112 0.00109 0.00107 0.00096 + 0.00094 0.00093 0.00089 0.00088 0.00088 0.00077 0.00073 0.00073 + 0.00073 0.00072 0.00069 0.00068 0.00067 0.00063 0.00063 0.00062 + 0.00060 0.00059 0.00058 0.00056 0.00056 0.00055 0.00054 0.00052 + 0.00052 0.00052 0.00051 0.00050 0.00050 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00045 0.00042 0.00042 + 0.00040 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00032 0.00032 0.00032 0.00032 0.00031 0.00030 0.00030 + 0.00030 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00024 + 0.00023 0.00023 0.00022 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00001 0.00001 -.00000 -.00002 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1117.31/ 170.46 seconds. +--executable xdens finished with status 0 in 170.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 75.10/ 57.70 seconds. +--executable xanti finished with status 0 in 57.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 901.49/ 29.44 seconds. +--executable xbcktrn finished with status 0 in 29.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2387687387 + C #2 y -2.0998150233 + C #2 z 1.3551295158 + C #3 x 2.6183514569 + C #3 z 0.1727272091 + O #4 y 2.6808481004 + O #4 z -1.6528913900 + O #5 x -3.2049596591 + O #5 z -0.1137340736 + + + FE#1 0.0000000000 0.0000000000 0.2387687387 + C #2 1 0.0000000000 -1.0499075116 0.6775647579 + C #2 2 0.0000000000 1.0499075116 0.6775647579 + C #3 1 1.3091757285 0.0000000000 0.0863636045 + C #3 2 -1.3091757285 0.0000000000 0.0863636045 + O #4 1 0.0000000000 1.3404240502 -0.8264456950 + O #4 2 0.0000000000 -1.3404240502 -0.8264456950 + O #5 1 -1.6024798296 0.0000000000 -0.0568670368 + O #5 2 1.6024798296 0.0000000000 -0.0568670368 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -34.5223718856 + C #2 y -20.1278107403 + C #2 z 1.4326373011 + C #3 x 11.5002497448 + C #3 z -15.6505719206 + O #4 y -93.7058928901 + O #4 z 53.1266777574 + O #5 x 107.3673489755 + O #5 z -4.3863712524 + + + FE#1 0.0000000000 0.0000000000 -34.5223718856 + C #2 1 0.0000000000 -10.0639053702 0.7163186506 + C #2 2 0.0000000000 10.0639053702 0.7163186506 + C #3 1 5.7501248724 0.0000000000 -7.8252859603 + C #3 2 -5.7501248724 0.0000000000 -7.8252859603 + O #4 1 0.0000000000 -46.8529464450 26.5633388787 + O #4 2 0.0000000000 46.8529464450 26.5633388787 + O #5 1 53.6836744877 0.0000000000 -2.1931856262 + O #5 2 -53.6836744877 0.0000000000 -2.1931856262 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.1939406756 + C #2 y -0.7723812066 + C #2 z 0.5108059129 + C #3 x 1.0255949563 + C #3 z 0.0779845539 + O #4 y 1.1808911655 + O #4 z -0.7306829876 + O #5 x -1.4776069335 + O #5 z -0.0520481547 + + + FE#1 0.0000000000 0.0000000000 0.1939406756 + C #2 1 0.0000000000 -0.3861906033 0.2554029564 + C #2 2 0.0000000000 0.3861906033 0.2554029564 + C #3 1 0.5127974781 0.0000000000 0.0389922769 + C #3 2 -0.5127974781 0.0000000000 0.0389922769 + O #4 1 0.0000000000 0.5904455828 -0.3653414938 + O #4 2 0.0000000000 -0.5904455828 -0.3653414938 + O #5 1 -0.7388034668 0.0000000000 -0.0260240774 + O #5 2 0.7388034668 0.0000000000 -0.0260240774 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.94330630 -4.93939278 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.19 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 18.7116690795 + C #2 y 6.8410525785 + C #2 z 1.5244281092 + C #3 x -0.5175165064 + C #3 z 7.8729163593 + O #4 y 52.6672687530 + O #4 z -30.0706759690 + O #5 x -61.1007406919 + O #5 z 1.9616624210 + + + FE#1 0.0000000000 0.0000000000 18.7116690795 + C #2 1 0.0000000000 3.4205262893 0.7622140546 + C #2 2 0.0000000000 -3.4205262893 0.7622140546 + C #3 1 -0.2587582532 0.0000000000 3.9364581796 + C #3 2 0.2587582532 0.0000000000 3.9364581796 + O #4 1 0.0000000000 26.3336343765 -15.0353379845 + O #4 2 0.0000000000 -26.3336343765 -15.0353379845 + O #5 1 -30.5503703459 0.0000000000 0.9808312105 + O #5 2 30.5503703459 0.0000000000 0.9808312105 + + + Evaluation of 2e integral derivatives required 8060.96 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0127312829 + C #2 y 0.0058255365 + C #2 z 0.0045684453 + C #3 x -0.0583432815 + C #3 z -0.0374517664 + O #4 y -0.0116341583 + O #4 z 0.0024436368 + O #5 x 0.0608386161 + O #5 z 0.0177084014 + + + FE#1 0.0000000000 0.0000000000 0.0127312829 + C #2 1 0.0000000000 0.0029127682 0.0022842226 + C #2 2 0.0000000000 -0.0029127682 0.0022842226 + C #3 1 -0.0291716408 0.0000000000 -0.0187258832 + C #3 2 0.0291716408 0.0000000000 -0.0187258832 + O #4 1 0.0000000000 -0.0058170791 0.0012218184 + O #4 2 0.0000000000 0.0058170791 0.0012218184 + O #5 1 0.0304193081 0.0000000000 0.0088542007 + O #5 2 -0.0304193081 0.0000000000 0.0088542007 + + + Molecular gradient norm 0.958E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.71011516 -1.80493300 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8065.11/ 406.85 seconds. +--executable xvdint finished with status 0 in 407.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -1.5567392650741427E-015 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.012731282915194 + 0.000000000000000 0.002912768234785 0.002284222635636 + 0.000000000000000 -0.002912768234785 0.002284222635636 + -0.029171640768151 0.000000000000000 -0.018725883177063 + 0.029171640768151 0.000000000000000 -0.018725883177063 + 0.000000000000000 -0.005817079138086 0.001221818399296 + 0.000000000000000 0.005817079138086 0.001221818399296 + 0.030419308066248 0.000000000000000 0.008854200684525 + -0.030419308066248 0.000000000000000 0.008854200684525 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000002 + [RC1 ] 3.388728758321069 -0.001570707907249 + [AC1 ] 1.103261981380270 -0.011358444816869 + [RC1 ] 3.388728758321069 -0.001570707907249 + [AC1 ] 1.103261981380270 -0.011358444816869 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.476135026890447 -0.027088896138149 + [AC2 ] 1.673925005032970 0.075187043409868 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.476135026890447 -0.027088896138149 + [AC2 ] 1.673925005032970 0.075187043409868 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.569408994456747 0.005686980264598 + [AO1 ] 1.068615075444004 0.009629611823836 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.569408994456747 0.005686980264598 + [AO1 ] 1.068615075444004 0.009629611823836 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.657950558980898 0.029937127018662 + [AO2 ] 1.620954465420460 -0.058662770521699 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.657950558980898 0.029937127018662 + [AO2 ] 1.620954465420460 -0.058662770521699 + [D180 ] 3.141592653589793 -0.000000000000000 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.133045 -0.363090 -0.025734 0.062491 -0.148826 + AC1 -0.363090 1.088839 0.007378 0.053255 0.422229 + RC2 -0.025734 0.007378 0.933117 0.012511 0.040623 + AC2 0.062491 0.053255 0.012511 1.507685 -0.027150 + RO1 -0.148826 0.422229 0.040623 -0.027150 1.083504 + AO1 0.294784 -0.690778 -0.010860 -0.013898 -0.314789 + RO2 0.027491 0.006897 0.080309 -0.007088 -0.125186 + AO2 -0.060176 -0.007711 -0.002153 -1.007343 -0.000036 + + AO1 RO2 AO2 + RC1 0.294784 0.027491 -0.060176 + AC1 -0.690778 0.006897 -0.007711 + RC2 -0.010860 0.080309 -0.002153 + AC2 -0.013898 -0.007088 -1.007343 + RO1 -0.314789 -0.125186 -0.000036 + AO1 0.809895 0.026508 -0.006306 + RO2 0.026508 0.824678 -0.035070 + AO2 -0.006306 -0.035070 1.044458 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.009999 0.001579 0.290310 0.457615 0.508123 + AC1 0.434876 0.479404 0.296176 0.330777 0.028395 + RC2 0.023647 -0.001170 0.241834 -0.368925 0.738379 + AC2 -0.483817 0.388906 0.036763 -0.047662 -0.037178 + RO1 -0.072924 -0.001023 -0.605107 -0.209771 0.406757 + AO1 0.459610 0.605157 -0.335065 -0.246902 -0.006390 + RO2 -0.085300 0.001671 -0.530243 0.661548 0.169801 + AO2 -0.593557 0.502694 0.092647 0.013727 0.009761 + + 6 7 8 + RC1 0.522716 0.406023 0.099650 + AC1 -0.005051 -0.618056 -0.033110 + RC2 -0.508759 -0.028019 0.005114 + AC2 -0.012561 -0.089804 0.775529 + RO1 0.474957 -0.436720 -0.052567 + AO1 0.003480 0.497547 0.041334 + RO2 -0.491985 0.052096 0.017944 + AO2 0.010120 0.057533 -0.618635 + The eigenvalues of the Hessian matrix: + 0.22995 0.24989 0.64966 0.83194 0.95597 0.99979 + 2.19001 2.31801 + Gradients along Hessian eigenvectors: + -0.00805 0.00029 -0.05032 0.02456 -0.02426 -0.00073 + 0.00125 0.13480 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.07787. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0015707079 0.0062035288 1.7932380240 1.7994415528 + AC1 -0.0113584448 1.2496396893 63.2122552303 64.4618949197 + RC2 -0.0270888961 0.0181626368 1.8394914292 1.8576540660 + AC2 0.0751870434 -2.3963683003 95.9088380098 93.5124697095 + RO1 0.0056869803 -0.0109485992 2.9472043036 2.9362557044 + AO1 0.0096296118 -0.2480670021 61.2271337470 60.9790667449 + RO2 0.0299371270 -0.0227170359 2.9940584815 2.9713414456 + AO2 -0.0586627705 0.8747002496 92.8738496515 93.7485499011 +-------------------------------------------------------------------------- + Minimum force: 0.001570708 / RMS force: 0.037048962 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264268319 0.0395314955 0.0500434436 + Rotational constants (in MHz): + 792.2566016385 1185.1245863051 1500.2649055321 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 -0.00000000 -0.62168458 + X 0 -0.00000000 -0.00000000 1.74047357 + C 6 -0.00000000 -3.06822341 0.84428849 + C 6 0.00000000 3.06822341 0.84428849 + C 6 3.50386300 -0.00000000 -0.83675546 + C 6 -3.50386300 0.00000000 -0.83675546 + O 8 -0.00000000 -4.85203596 2.07016073 + O 8 0.00000000 4.85203596 2.07016073 + O 8 5.60300868 -0.00000000 -0.98878276 + O 8 -5.60300868 0.00000000 -0.98878276 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79944 1.69148 0.00000 + C [ 4] 1.79944 1.69148 3.24727 0.00000 + C [ 5] 1.85765 2.30172 2.62020 2.62020 0.00000 + C [ 6] 1.85765 2.30172 2.62020 2.62020 3.70833 + O [ 7] 2.93626 2.57351 1.14537 4.24113 3.52090 + O [ 8] 2.93626 2.57351 4.24113 1.14537 3.52090 + O [ 9] 2.97134 3.29803 3.51685 3.51685 1.11373 + O [10] 2.97134 3.29803 3.51685 3.51685 4.81982 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.52090 0.00000 + O [ 8] 3.52090 5.13517 0.00000 + O [ 9] 4.81982 4.24310 4.24310 0.00000 + O [10] 1.11373 4.24310 4.24310 5.92997 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0500434436 0.0395314955 0.0264268319 + Rotational constants (in MHz): + 1500.2649055321 1185.1245863051 792.2566016385 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.79/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 -0.000000000000000 -0.621684583096435 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 584.2405720805 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.70/ 0.11 SECONDS. + @TWOEL-I, 24876623 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102175903 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52843544 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82331487 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 262227557. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3514.71/ 149.88 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3517.35/ 150.03 seconds. +--executable xvmol finished with status 0 in 150.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.74/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.026 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.455594394027457 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 1 -1713.341617325464767 0.1077411039D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 2 -1713.336549797164707 0.1332997410D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 3 -1713.345163357463434 0.4934765789D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 4 -1713.345485331555892 0.3746769954D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 5 -1713.345627651239056 0.2815270317D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 6 -1713.345687610092909 0.1430655145D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 7 -1713.345727465059781 0.1047626430D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.345751410258117 0.3886364607D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 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-1713.345783757037907 0.1423301095D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 120 -1713.345783757026538 0.1467405975D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 121 -1713.345783757042000 0.2734849680D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 122 -1713.345783757040181 0.4785810637D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000398 + E(SCF)= -1713.345783757042000 0.8565126386D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.2925877817 -7110.1327857064 A1 A1 (1) + 2 2 -31.8622143268 -867.0149300192 A1 A1 (1) + 3 109 -27.3527238836 -744.3054566317 B1 B1 (2) + 4 185 -27.3418310399 -744.0090472844 B2 B2 (3) + 5 3 -27.3298601436 -743.6833026369 A1 A1 (1) + 6 110 -20.6768277859 -562.6450883767 E B1 (2) + 7 4 -20.6768274546 -562.6450793617 E A1 (1) + 8 186 -20.6398586212 -561.6391062632 E B2 (3) + 9 5 -20.6398585283 -561.6391037344 E A1 (1) + 10 111 -11.3801200795 -309.6688106218 E B1 (2) + 11 6 -11.3801191801 -309.6687861476 E A1 (1) + 12 187 -11.3634043271 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(4) + 140 279 2.2971244722 62.5079347300 A2 A2 (4) + 141 143 2.3156489798 63.0120122091 B1 B1 (2) + 142 54 2.3229854845 63.2116486511 A1 A1 (1) + 143 219 2.3364046163 63.5768017920 B2 B2 (3) + 144 144 2.3827630378 64.8382785719 B1 B1 (2) + 145 55 2.3952600524 65.1783396281 A1 A1 (1) + 146 220 2.4004084360 65.3184342674 B2 B2 (3) + 147 280 2.4052101557 65.4490957034 A2 A2 (4) + 148 56 2.4507612078 66.6886028476 A1 A1 (1) + 149 221 2.4607913527 66.9615369648 B2 B2 (3) + 150 281 2.4833890971 67.5764528516 A2 A2 (4) + 151 57 2.4874406655 67.6867016347 A1 A1 (1) + 152 145 2.4935854217 67.8539089518 B1 B1 (2) + 153 146 2.5125517755 68.3700096745 B1 B1 (2) + 154 58 2.5358109935 69.0029251736 A1 A1 (1) + 155 222 2.5369511079 69.0339492651 B2 B2 (3) + 156 147 2.6829894129 73.0078535739 B1 B1 (2) + 157 59 2.7116837194 73.7886653475 A1 A1 (1) + 158 282 2.7282532928 74.2395463637 A2 A2 (4) + 159 60 2.7443206917 74.6767625139 A1 A1 (1) + 160 223 2.7835359577 75.7438641528 B2 B2 (3) + 161 148 2.8250533068 76.8736086573 B1 B1 (2) + 162 61 2.8391776309 77.2579510548 A1 A1 (1) + 163 224 2.8486113301 77.5146550608 B2 B2 (3) + 164 283 2.8863421504 78.5413628788 A2 A2 (4) + 165 225 2.8949827548 78.7764856786 B2 B2 (3) + 166 62 2.9009410313 78.9386186241 A1 A1 (1) + 167 149 2.9116188037 79.2291755813 B1 B1 (2) + 168 63 2.9160577157 79.3499645183 A1 A1 (1) + 169 226 2.9326289232 79.8008899999 B2 B2 (3) + 170 150 2.9334903770 79.8243313497 B1 B1 (2) + 171 284 2.9374114592 79.9310294195 A2 A2 (4) + 172 227 3.0073658336 81.8345847232 B2 B2 (3) + 173 228 3.1185549643 84.8601947868 B2 B2 (3) + 174 64 3.1260471924 85.0640686800 A1 A1 (1) + 175 151 3.1316778569 85.2172868500 B1 B1 (2) + 176 285 3.1399041299 85.4411351172 A2 A2 (4) + 177 152 3.1437631875 85.5461454128 B1 B1 (2) + 178 65 3.1518291424 85.7656312043 A1 A1 (1) + 179 229 3.1770554537 86.4520740328 B2 B2 (3) + 180 153 3.2056755083 87.2308653131 B1 B1 (2) + 181 286 3.2073051790 87.2752109066 A2 A2 (4) + 182 66 3.2226757965 87.6934666720 A1 A1 (1) + 183 230 3.2525679044 88.5068722820 B2 B2 (3) + 184 154 3.2746432930 89.1075741448 B1 B1 (2) + 185 287 3.2809089473 89.2780712664 A2 A2 (4) + 186 67 3.2954667350 89.6742088093 A1 A1 (1) + 187 288 3.3132139283 90.1571344901 A2 A2 (4) + 188 68 3.3377043455 90.8235526225 A1 A1 (1) + 189 69 3.3530915383 91.2422594241 A1 A1 (1) + 190 155 3.3551824436 91.2991558493 B1 B1 (2) + 191 156 3.3596520317 91.4207795246 B1 B1 (2) + 192 231 3.3633857136 91.5223781751 B2 B2 (3) + 193 289 3.3644659941 91.5517741028 A2 A2 (4) + 194 232 3.4526736053 93.9520252282 B2 B2 (3) + 195 70 3.4596090459 94.1407481612 A1 A1 (1) + 196 290 3.5124707079 95.5791871149 A2 A2 (4) + 197 71 3.5359762117 96.2188043897 A1 A1 (1) + 198 157 3.5498563301 96.5965016120 B1 B1 (2) + 199 233 3.5801661350 97.4212733350 B2 B2 (3) + 200 72 3.6205186333 98.5193206367 A1 A1 (1) + 201 158 3.7552055154 102.1843370258 B1 B1 (2) + 202 234 3.7559172451 102.2037041764 B2 B2 (3) + 203 73 3.7895820897 103.1197711681 A1 A1 (1) + 204 159 3.8676958591 105.2453548969 B1 B1 (2) + 205 291 3.8841800351 105.6939121306 A2 A2 (4) + 206 235 3.8866275961 105.7605136499 B2 B2 (3) + 207 74 3.8921691125 105.9113059792 A1 A1 (1) + 208 160 3.9646516267 107.8836554610 B1 B1 (2) + 209 75 3.9769494996 108.2182975952 A1 A1 (1) + 210 76 4.0673057705 110.6770167268 A1 A1 (1) + 211 236 4.0677147663 110.6881460678 B2 B2 (3) + 212 292 4.0930461287 111.3774474823 A2 A2 (4) + 213 237 4.0986625388 111.5302777704 B2 B2 (3) + 214 77 4.1078171030 111.7793861281 A1 A1 (1) + 215 161 4.1080817730 111.7865881635 B1 B1 (2) + 216 162 4.6043005848 125.2893885005 B1 B1 (2) + 217 78 4.6289832517 125.9610380154 A1 A1 (1) + 218 238 4.6384635445 126.2190098959 B2 B2 (3) + 219 79 4.6599292171 126.8031205442 A1 A1 (1) + 220 163 4.6713785287 127.1146721503 B1 B1 (2) + 221 293 4.6769045229 127.2650420966 A2 A2 (4) + 222 294 4.6898365707 127.6169410082 A2 A2 (4) + 223 239 4.6952634254 127.7646132324 B2 B2 (3) + 224 80 4.7878009312 130.2826867822 A1 A1 (1) + 225 164 4.8216765110 131.2044881723 B1 B1 (2) + 226 81 4.9100659952 133.6096883138 A1 A1 (1) + 227 240 4.9785120941 135.4722013533 B2 B2 (3) + 228 241 5.0529453355 137.4976328226 B2 B2 (3) + 229 82 5.0910668450 138.5349718343 A1 A1 (1) + 230 83 5.1551772184 140.2795037856 A1 A1 (1) + 231 165 5.3537427936 145.6827477809 B1 B1 (2) + 232 166 5.5073720354 149.8632119812 B1 B1 (2) + 233 295 5.5087766191 149.9014326483 A2 A2 (4) + 234 242 5.5090124697 149.9078504680 B2 B2 (3) + 235 84 5.5097913916 149.9290460108 A1 A1 (1) + 236 167 5.5216075928 150.2505811912 B1 B1 (2) + 237 243 5.5402720337 150.7584664487 B2 B2 (3) + 238 85 5.5405859989 150.7670098773 A1 A1 (1) + 239 296 5.5410020722 150.7783318073 A2 A2 (4) + 240 168 5.5509524293 151.0490947902 B1 B1 (2) + 241 86 5.6423459533 153.5360390118 A1 A1 (1) + 242 297 5.7860418585 157.4462033797 A2 A2 (4) + 243 244 5.8693638801 159.7135108547 B2 B2 (3) + 244 298 5.9350151767 161.4999734572 A2 A2 (4) + 245 169 5.9438259882 161.7397278278 B1 B1 (2) + 246 87 5.9483950971 161.8640596008 A1 A1 (1) + 247 245 5.9497722813 161.9015346903 B2 B2 (3) + 248 299 5.9552723929 162.0512003357 A2 A2 (4) + 249 170 5.9619237335 162.2321925127 B1 B1 (2) + 250 88 5.9655500224 162.3308688519 A1 A1 (1) + 251 246 6.0503606538 164.6386834580 B2 B2 (3) + 252 89 6.3579216243 173.0078429471 A1 A1 (1) + 253 171 6.7449820968 183.5402938634 B1 B1 (2) + 254 90 6.7453956659 183.5515476495 A1 A1 (1) + 255 247 6.7468863549 183.5921113588 B2 B2 (3) + 256 300 6.7482963383 183.6304789592 A2 A2 (4) + 257 301 6.7719681098 184.2746206077 A2 A2 (4) + 258 172 6.7761360905 184.3880371297 B1 B1 (2) + 259 248 6.7814959604 184.5338866053 B2 B2 (3) + 260 91 6.7869663510 184.6827434996 A1 A1 (1) + 261 302 6.7895647494 184.7534495156 A2 A2 (4) + 262 173 6.8252266698 185.7238597051 B1 B1 (2) + 263 92 6.8326989126 185.9271897677 A1 A1 (1) + 264 249 6.8407275798 186.1456609094 B2 B2 (3) + 265 174 6.8903678310 187.4964408168 B1 B1 (2) + 266 93 6.9082340778 187.9826061075 A1 A1 (1) + 267 250 6.9409568902 188.8730391009 B2 B2 (3) + 268 94 7.0061374660 190.6466927403 A1 A1 (1) + 269 251 7.0431720697 191.6544555409 B2 B2 (3) + 270 303 7.0652540238 192.2553360611 A2 A2 (4) + 271 175 7.0828899468 192.7352339212 B1 B1 (2) + 272 95 7.1504451302 194.5735039172 A1 A1 (1) + 273 96 7.2549144321 197.4162581455 A1 A1 (1) + 274 176 7.2580218302 197.5008147475 B1 B1 (2) + 275 304 7.2612086980 197.5875338293 A2 A2 (4) + 276 252 7.2656138634 197.7074044724 B2 B2 (3) + 277 177 7.2969330332 198.5596424093 B1 B1 (2) + 278 305 7.3002742629 198.6505618918 A2 A2 (4) + 279 97 7.3016646090 198.6883951325 A1 A1 (1) + 280 253 7.3148294023 199.0466273703 B2 B2 (3) + 281 98 7.4602435863 203.0035484830 A1 A1 (1) + 282 178 7.4832269804 203.6289584324 B1 B1 (2) + 283 254 7.5106684912 204.3756799057 B2 B2 (3) + 284 99 7.5383264306 205.1282906980 A1 A1 (1) + 285 100 8.0002522947 217.6979324882 A1 A1 (1) + 286 255 8.0147459516 218.0923249415 B2 B2 (3) + 287 101 8.0221471393 218.2937215000 A1 A1 (1) + 288 179 8.2363824384 224.1233603599 B1 B1 (2) + 289 256 9.0292785417 245.6991602233 B2 B2 (3) + 290 306 9.0316610390 245.7639912699 A2 A2 (4) + 291 102 9.0381109890 245.9395033335 A1 A1 (1) + 292 180 9.0833019599 247.1692121701 B1 B1 (2) + 293 307 9.1499444593 248.9826467713 A2 A2 (4) + 294 181 9.1609317637 249.2816265235 B1 B1 (2) + 295 103 9.1954185244 250.2200589920 A1 A1 (1) + 296 257 9.2834030858 252.6142406249 B2 B2 (3) + 297 104 9.4018371852 255.8369963102 A1 A1 (1) + 298 182 9.6109759118 261.5279503853 B1 B1 (2) + 299 308 9.6606255611 262.8789860260 A2 A2 (4) + 300 105 9.7771106261 266.0487057923 A1 A1 (1) + 301 258 9.7955221385 266.5497085135 B2 B2 (3) + 302 259 10.0389967202 273.1749887055 B2 B2 (3) + 303 106 10.1729902833 276.8211389243 A1 A1 (1) + 304 183 10.2456133903 278.7973141316 B1 B1 (2) + 305 107 14.7128551150 400.3571414440 A1 A1 (1) + 306 260 14.7571866486 401.5634638014 B2 B2 (3) + 307 108 15.2934295625 416.1553753266 A1 A1 (1) + 308 184 15.7278308705 427.9760358672 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 585.05/ 166.32 seconds. +--executable xvscf finished with status 0 in 166.34 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24876623 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52843544 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102175903 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82331487 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5462909 1 147 3.1316779 2 + 2 -1.4918963 1 148 3.1437632 2 + 3 -0.8372088 1 149 3.2056755 2 + 4 -0.7961813 1 150 3.2746433 2 + 5 -0.7075563 1 151 3.3551824 2 + 6 -0.6639475 1 152 3.3596520 2 + 7 -0.6289428 1 153 3.5498563 2 + 8 -0.5915590 1 154 3.7552055 2 + 9 -0.3456450 1 155 3.8676959 2 + 10 -1.5462142 2 156 3.9646516 2 + 11 -0.8218329 2 157 4.1080818 2 + 12 -0.6687788 2 158 4.6043006 2 + 13 -0.6488316 2 159 4.6713785 2 + 14 -0.5992881 2 160 4.8216765 2 + 15 -0.4149181 2 161 5.3537428 2 + 16 -1.4917672 3 162 5.5073720 2 + 17 -0.7913069 3 163 5.5216076 2 + 18 -0.6724346 3 164 5.5509524 2 + 19 -0.6287208 3 165 5.9438260 2 + 20 -0.6074924 3 166 5.9619237 2 + 21 -0.3151875 3 167 6.7449821 2 + 22 -0.6762100 4 168 6.7761361 2 + 23 -0.6231046 4 169 6.8252267 2 + 24 -0.4179416 4 170 6.8903678 2 + 25 0.0153074 1 171 7.0828899 2 + 26 0.0786236 1 172 7.2580218 2 + 27 0.1257331 1 173 7.2969330 2 + 28 0.1643140 1 174 7.4832270 2 + 29 0.2698785 1 175 8.2363824 2 + 30 0.2796427 1 176 9.0833020 2 + 31 0.3586269 1 177 9.1609318 2 + 32 0.3938993 1 178 9.6109759 2 + 33 0.4317003 1 179 10.2456134 2 + 34 0.4708656 1 180 15.7278309 2 + 35 0.5140711 1 181 0.1039367 3 + 36 0.5688398 1 182 0.1451108 3 + 37 0.6026676 1 183 0.1912843 3 + 38 0.6612221 1 184 0.2860832 3 + 39 0.7218309 1 185 0.4265508 3 + 40 0.7710714 1 186 0.4795175 3 + 41 0.7976229 1 187 0.5336742 3 + 42 0.8516868 1 188 0.6640259 3 + 43 0.8950319 1 189 0.6925955 3 + 44 0.9049984 1 190 0.7670822 3 + 45 0.9861375 1 191 0.8247980 3 + 46 1.1190745 1 192 0.8868216 3 + 47 1.1238235 1 193 0.9191167 3 + 48 1.1474990 1 194 0.9466883 3 + 49 1.2960940 1 195 1.1026991 3 + 50 1.3702125 1 196 1.1752448 3 + 51 1.4614111 1 197 1.2838160 3 + 52 1.5092444 1 198 1.4369210 3 + 53 1.6616148 1 199 1.5111860 3 + 54 1.7869625 1 200 1.7708311 3 + 55 1.8433886 1 201 1.8702946 3 + 56 1.9100032 1 202 1.9025574 3 + 57 2.0054040 1 203 2.1508064 3 + 58 2.2207653 1 204 2.2469859 3 + 59 2.2772129 1 205 2.3364046 3 + 60 2.3229855 1 206 2.4004084 3 + 61 2.3952601 1 207 2.4607914 3 + 62 2.4507612 1 208 2.5369511 3 + 63 2.4874407 1 209 2.7835360 3 + 64 2.5358110 1 210 2.8486113 3 + 65 2.7116837 1 211 2.8949828 3 + 66 2.7443207 1 212 2.9326289 3 + 67 2.8391776 1 213 3.0073658 3 + 68 2.9009410 1 214 3.1185550 3 + 69 2.9160577 1 215 3.1770555 3 + 70 3.1260472 1 216 3.2525679 3 + 71 3.1518291 1 217 3.3633857 3 + 72 3.2226758 1 218 3.4526736 3 + 73 3.2954667 1 219 3.5801661 3 + 74 3.3377043 1 220 3.7559172 3 + 75 3.3530915 1 221 3.8866276 3 + 76 3.4596090 1 222 4.0677148 3 + 77 3.5359762 1 223 4.0986625 3 + 78 3.6205186 1 224 4.6384635 3 + 79 3.7895821 1 225 4.6952634 3 + 80 3.8921691 1 226 4.9785121 3 + 81 3.9769495 1 227 5.0529453 3 + 82 4.0673058 1 228 5.5090125 3 + 83 4.1078171 1 229 5.5402720 3 + 84 4.6289833 1 230 5.8693639 3 + 85 4.6599292 1 231 5.9497723 3 + 86 4.7878009 1 232 6.0503607 3 + 87 4.9100660 1 233 6.7468864 3 + 88 5.0910668 1 234 6.7814960 3 + 89 5.1551772 1 235 6.8407276 3 + 90 5.5097914 1 236 6.9409569 3 + 91 5.5405860 1 237 7.0431721 3 + 92 5.6423460 1 238 7.2656139 3 + 93 5.9483951 1 239 7.3148294 3 + 94 5.9655500 1 240 7.5106685 3 + 95 6.3579216 1 241 8.0147460 3 + 96 6.7453957 1 242 9.0292785 3 + 97 6.7869664 1 243 9.2834031 3 + 98 6.8326989 1 244 9.7955221 3 + 99 6.9082341 1 245 10.0389967 3 + 100 7.0061375 1 246 14.7571866 3 + 101 7.1504451 1 247 0.1253210 4 + 102 7.2549144 1 248 0.2308846 4 + 103 7.3016646 1 249 0.4190096 4 + 104 7.4602436 1 250 0.4826695 4 + 105 7.5383264 1 251 0.6161715 4 + 106 8.0002523 1 252 0.8414495 4 + 107 8.0221471 1 253 0.8639368 4 + 108 9.0381110 1 254 0.8858644 4 + 109 9.1954185 1 255 1.0049985 4 + 110 9.4018372 1 256 1.1471376 4 + 111 9.7771106 1 257 1.4620194 4 + 112 10.1729903 1 258 1.7697978 4 + 113 14.7128551 1 259 1.8098135 4 + 114 15.2934296 1 260 1.8783268 4 + 115 0.1042421 2 261 2.2804268 4 + 116 0.1398137 2 262 2.2971245 4 + 117 0.1803654 2 263 2.4052102 4 + 118 0.3904708 2 264 2.4833891 4 + 119 0.4340148 2 265 2.7282533 4 + 120 0.4530344 2 266 2.8863422 4 + 121 0.5605151 2 267 2.9374115 4 + 122 0.5746505 2 268 3.1399041 4 + 123 0.7151642 2 269 3.2073052 4 + 124 0.7719912 2 270 3.2809089 4 + 125 0.8316038 2 271 3.3132139 4 + 126 0.8836045 2 272 3.3644660 4 + 127 0.9382522 2 273 3.5124707 4 + 128 0.9833668 2 274 3.8841800 4 + 129 1.0664572 2 275 4.0930461 4 + 130 1.2180871 2 276 4.6769045 4 + 131 1.2913716 2 277 4.6898366 4 + 132 1.4865722 2 278 5.5087766 4 + 133 1.5130578 2 279 5.5410021 4 + 134 1.7060815 2 280 5.7860419 4 + 135 1.8182531 2 281 5.9350152 4 + 136 1.8682720 2 282 5.9552724 4 + 137 2.1893469 2 283 6.7482963 4 + 138 2.2728477 2 284 6.7719681 4 + 139 2.3156490 2 285 6.7895647 4 + 140 2.3827630 2 286 7.0652540 4 + 141 2.4935854 2 287 7.2612087 4 + 142 2.5125518 2 288 7.3002743 4 + 143 2.6829894 2 289 9.0316610 4 + 144 2.8250533 2 290 9.1499445 4 + 145 2.9116188 2 291 9.6606256 4 + 146 2.9334904 2 +------------------------------------------------------------------------ + -1.5462909028011014 -1.4918962910860663 -0.83720882368872129 -0.79618134189269296 -0.70755625115629206 -0.66394753438278109 -0.62894284770864972 -0.59155896947038833 -0.34564504794178891 -1.5462142324989088 -0.82183292501890826 -0.66877879379736971 -0.64883159358212183 -0.59928814072930314 -0.41491809890602049 -1.4917672467947078 -0.79130689349698446 -0.67243461533777793 -0.62872081813874536 -0.60749244052426510 -0.31518749721082590 -0.67620998628438744 -0.62310461382984872 -0.41794161450800454 1.5307357944141562E-002 7.8623611571092461E-002 0.12573307812507301 0.16431401797954032 0.26987849273593484 0.27964270122805956 0.35862694239433734 0.39389933280783695 0.43170029452064562 0.47086556879045172 0.51407113613685484 0.56883982270585975 0.60266764701971065 0.66122208060231424 0.72183087442539251 0.77107139536606206 0.79762285360147434 0.85168680714172362 0.89503187283250729 0.90499842391941210 0.98613745184590218 1.1190744834632114 1.1238234926471165 1.1474989536756623 1.2960939997947947 1.3702125053843273 1.4614111175383375 1.5092444429242617 1.6616147507121695 1.7869624664379207 1.8433886190510302 1.9100031942819509 2.0054040184577544 2.2207652893381535 2.2772129399662870 2.3229854844904421 2.3952600523833989 2.4507612078107268 2.4874406655385077 2.5358109934816246 2.7116837193773793 2.7443206916813176 2.8391776308898278 2.9009410313218615 2.9160577156949827 3.1260471924396200 3.1518291423684288 3.2226757964844013 3.2954667350468738 3.3377043455471558 3.3530915383060589 3.4596090458660118 3.5359762116944036 3.6205186332679156 3.7895820896821588 3.8921691125473252 3.9769494995680650 4.0673057705258637 4.1078171030489026 4.6289832517462308 4.6599292171311104 4.7878009312153607 4.9100659951667502 5.0910668450002294 5.1551772184281903 5.5097913915966537 5.5405859989192034 5.6423459533414615 5.9483950970614217 5.9655500224173670 6.3579216243415875 6.7453956658986094 6.7869663509877425 6.8326989126072704 6.9082340777821409 7.0061374659967726 7.1504451301521792 7.2549144320806036 7.3016646089558472 7.4602435862561336 7.5383264306234565 8.0002522947135706 8.0221471393483430 9.0381109890024014 9.1954185244412994 9.4018371851771132 9.7771106261484562 10.172990283334551 14.712855115041267 15.293429562517684 0.10424214680785787 0.13981372873335712 0.18036540424175487 0.39047080954399527 0.43401480689166816 0.45303443856370701 0.56051510431711715 0.57465047799072377 0.71516419469047554 0.77199120527499643 0.83160380637697517 0.88360449409113884 0.93825224824860143 0.98336676897394315 1.0664571861158629 1.2180870921564417 1.2913716184655457 1.4865722013201266 1.5130577792038231 1.7060814930745536 1.8182531142541425 1.8682719834694526 2.1893469434964068 2.2728477469913320 2.3156489797989956 2.3827630377625888 2.4935854217450797 2.5125517754640385 2.6829894129482490 2.8250533068209887 2.9116188036688024 2.9334903770335843 3.1316778569212191 3.1437631874615128 3.2056755083292110 3.2746432930258642 3.3551824435843862 3.3596520316770366 3.5498563300539678 3.7552055154150552 3.8676958591105848 3.9646516266779885 4.1080817729961234 4.6043005847510141 4.6713785286750467 4.8216765110260917 5.3537427935715565 5.5073720353821249 5.5216075927678707 5.5509524293490120 5.9438259881986166 5.9619237334602566 6.7449820968440317 6.7761360905211170 6.8252266698459083 6.8903678310145509 7.0828899467575894 7.2580218302121775 7.2969330331565461 7.4832269803818363 8.2363824383860145 9.0833019599459739 9.1609317637098666 9.6109759118402742 10.245613390299084 15.727830870486077 0.10393670786391901 0.14511084865021379 0.19128427602409512 0.28608316431482417 0.42655079945432511 0.47951746246897786 0.53367417509634318 0.66402589267902457 0.69259546164881847 0.76708219879046546 0.82479804687586389 0.88682157727149524 0.91911669577469879 0.94668825795240841 1.1026990982317877 1.1752447668363151 1.2838160225954411 1.4369209620665495 1.5111859612419087 1.7708310720542635 1.8702946280518153 1.9025574125313813 2.1508064131610047 2.2469859494314974 2.3364046163109404 2.4004084359550832 2.4607913526659790 2.5369511079357974 2.7835359577051553 2.8486113300968618 2.8949827548496554 2.9326289232276417 3.0073658336394571 3.1185549642716226 3.1770554536658189 3.2525679044322500 3.3633857136073857 3.4526736052759253 3.5801661349931488 3.7559172451491216 3.8866275960769738 4.0677147663067803 4.0986625387950060 4.6384635444840168 4.6952634253942813 4.9785120940696759 5.0529453354675633 5.5090124696857545 5.5402720336778879 5.8693638800717229 5.9497722813415121 6.0503606537703014 6.7468863548780753 6.7814959604465148 6.8407275798204203 6.9409568901548813 7.0431720697044593 7.2656138633657088 7.3148294022542952 7.5106684912495201 8.0147459515619133 9.0292785416884023 9.2834030858155607 9.7955221384831415 10.038996720227930 14.757186648637733 0.12532097174680992 0.23088460209141809 0.41900955785619365 0.48266954773469500 0.61617154570268173 0.84144950060997314 0.86393681033395109 0.88586442317106384 1.0049984957130538 1.1471376135898874 1.4620193981132867 1.7697978337047469 1.8098134962450980 1.8783267609609926 2.2804267580964921 2.2971244721784450 2.4052101556644678 2.4833890970661345 2.7282532928360204 2.8863421504242210 2.9374114591876244 3.1399041298736172 3.2073051790022000 3.2809089473330855 3.3132139283348980 3.3644659941397279 3.5124707079362270 3.8841800351331393 4.0930461287127482 4.6769045228550530 4.6898365706829459 5.5087766191361416 5.5410020722171014 5.7860418584861000 5.9350151766712678 5.9552723929380917 6.7482963383334953 6.7719681097749893 6.7895647494193732 7.0652540238391239 7.2612086980224113 7.3002742628581432 9.0316610389558196 9.1499444593214196 9.6606255610663947 + @CHECKOUT-I, Total execution time (CPU/WALL): 577.10/ 123.44 seconds. +--executable xvtran finished with status 0 in 123.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.345783757042 a.u. + E2(AA) = -0.316339738052 a.u. + E2(AB) = -1.478794895648 a.u. + E2(TOT) = -2.111474371751 a.u. + Total MP2 energy = -1715.457258128793 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.08815 [ 21 21 183 183]-0.07209 [ 24 21 247 183] 0.06819 +[ 21 24 183 247] 0.06819 [ 24 15 247 116]-0.06411 [ 15 24 116 247]-0.06411 +[ 15 15 116 116]-0.06019 [ 21 15 183 116] 0.05536 [ 15 21 116 183] 0.05536 +[ 21 9 183 28]-0.04816 [ 9 21 28 183]-0.04816 [ 24 9 247 28] 0.04784 +[ 9 24 28 247] 0.04784 [ 9 9 28 28]-0.04063 [ 15 9 116 28] 0.03986 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7142696886. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.37/ 27.00 seconds. +--executable xintprc finished with status 0 in 27.25 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.111474371751 a.u. + The total correlation energy is -1.673640627112 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13330450E+00. + Largest element of DIIS residual : -0.13330450E+00. + The total correlation energy is -2.069313324887 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17286478E+00. + Largest element of DIIS residual : 0.38024333E-01. + The total correlation energy is -1.903658903610 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.47760708E-01. + Largest element of DIIS residual : -0.14763346E-01. + The total correlation energy is -1.900354050627 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16560401E-01. + Largest element of DIIS residual : 0.85716276E-02. + The total correlation energy is -1.923615384436 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.48319843E-02. + Largest element of DIIS residual : -0.44264775E-02. + The total correlation energy is -1.924812620672 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.34810032E-02. + Largest element of DIIS residual : -0.21648118E-02. + The total correlation energy is -1.924100202644 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.36169819E-02. + Largest element of DIIS residual : -0.19633208E-02. + The total correlation energy is -1.924976465782 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.80225519E-03. + Largest element of DIIS residual : 0.71245005E-03. + The total correlation energy is -1.925223821910 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.10701576E-02. + Largest element of DIIS residual : -0.52615893E-03. + The total correlation energy is -1.924891385580 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.69915020E-03. + Largest element of DIIS residual : -0.41058838E-03. + The total correlation energy is -1.924994837912 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.42751784E-03. + Largest element of DIIS residual : -0.27469540E-03. + The total correlation energy is -1.924996568641 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.33188216E-03. + Largest element of DIIS residual : -0.12852389E-03. + The total correlation energy is -1.924935513636 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.25171048E-03. + Largest element of DIIS residual : -0.16512091E-03. + The total correlation energy is -1.924987604201 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.52517059E-04. + Largest element of DIIS residual : 0.49487014E-04. + The total correlation energy is -1.924972645127 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.11528551E-03. + Largest element of DIIS residual : -0.43667462E-04. + The total correlation energy is -1.924953869892 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.38619133E-04. + Largest element of DIIS residual : 0.31935875E-04. + The total correlation energy is -1.924974208957 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.29063628E-04. + Largest element of DIIS residual : 0.29105790E-04. + The total correlation energy is -1.924971929516 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.25094726E-04. + Largest element of DIIS residual : 0.28292873E-04. + The total correlation energy is -1.924969800781 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.21246456E-04. + Largest element of DIIS residual : 0.15723000E-04. + The total correlation energy is -1.924974427871 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.16796376E-04. + Largest element of DIIS residual : 0.15533883E-04. + The total correlation energy is -1.924970516903 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.14728970E-04. + Largest element of DIIS residual : 0.78934962E-05. + The total correlation energy is -1.924968581794 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.66426298E-05. + Largest element of DIIS residual : 0.38930115E-05. + The total correlation energy is -1.924971001526 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.38651029E-05. + Largest element of DIIS residual : -0.25456806E-05. + The total correlation energy is -1.924969616516 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.22489378E-05. + Largest element of DIIS residual : -0.19665746E-05. + The total correlation energy is -1.924969128768 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.20410356E-05. + Largest element of DIIS residual : -0.74224075E-06. + The total correlation energy is -1.924969346933 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.18821921E-05. + Largest element of DIIS residual : 0.18902009E-05. + The total correlation energy is -1.924969083763 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.50202304E-06. + Largest element of DIIS residual : -0.44455000E-06. + The total correlation energy is -1.924969125950 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.10883720E-05. + Largest element of DIIS residual : 0.52816994E-06. + The total correlation energy is -1.924969345774 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.83021409E-06. + Largest element of DIIS residual : 0.40738620E-06. + The total correlation energy is -1.924969255021 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.57871986E-06. + Largest element of DIIS residual : -0.26164389E-06. + The total correlation energy is -1.924969264084 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.49968744E-06. + Largest element of DIIS residual : -0.23400751E-06. + The total correlation energy is -1.924969301553 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.30831669E-06. + Largest element of DIIS residual : 0.15656071E-06. + The total correlation energy is -1.924969297660 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.12534728E-06. + Largest element of DIIS residual : -0.11505080E-06. + The total correlation energy is -1.924969288241 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.17470319E-06. + Largest element of DIIS residual : 0.41783504E-07. + The total correlation energy is -1.924969323860 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.49959615E-07. + Largest element of DIIS residual : 0.36147130E-07. + The total correlation energy is -1.924969295447 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.36556132E-07. + Largest element of DIIS residual : 0.29927028E-07. + The total correlation energy is -1.924969297946 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : -0.21034358E-07. + Largest element of DIIS residual : 0.10844985E-07. + The total correlation energy is -1.924969299198 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : -0.21710726E-07. + Largest element of DIIS residual : -0.32876068E-08. + The total correlation energy is -1.924969297277 a.u. + Convergence information after 39 iterations: + Largest element of residual vector : -0.59078170E-08. + Largest element of DIIS residual : -0.49973805E-08. + Amplitude equations converged in 39iterations. + The total correlation energy is -1.924969297726 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.11207 [ 8 32 ] 0.10778 [ 8 29 ]-0.09634 +[ 24 247 ]-0.07392 [ 9 25 ]-0.06610 [ 9 28 ] 0.05559 +[ 21 183 ] 0.04813 [ 22 247 ]-0.04332 [ 12 116 ]-0.04022 +[ 9 29 ]-0.03826 [ 19 183 ]-0.03708 [ 18 182 ]-0.03684 +[ 9 26 ] 0.03662 [ 8 34 ] 0.03581 [ 7 28 ] 0.03528 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2902565906. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06406 [ 15 15 116 116]-0.04790 [ 21 21 183 183]-0.04697 +[ 24 15 247 116]-0.04014 [ 15 24 116 247]-0.04014 [ 24 21 247 183] 0.03762 +[ 21 24 183 247] 0.03762 [ 21 15 183 116] 0.03219 [ 15 21 116 183] 0.03219 +[ 24 8 247 32]-0.03087 [ 8 24 32 247]-0.03087 [ 9 9 28 28]-0.03014 +[ 9 9 25 25]-0.03013 [ 21 9 183 28]-0.02970 [ 9 21 28 183]-0.02970 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6851841585. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.111474371751 -1715.457258128793 DIIS + 1 -1.673640627112 -1715.019424384154 DIIS + 2 -2.069313324887 -1715.415097081929 DIIS + 3 -1.903658903610 -1715.249442660652 DIIS + 4 -1.900354050627 -1715.246137807669 DIIS + 5 -1.923615384436 -1715.269399141478 DIIS + 6 -1.924812620672 -1715.270596377713 DIIS + 7 -1.924100202644 -1715.269883959686 DIIS + 8 -1.924976465782 -1715.270760222824 DIIS + 9 -1.925223821910 -1715.271007578952 DIIS + 10 -1.924891385580 -1715.270675142622 DIIS + 11 -1.924994837912 -1715.270778594954 DIIS + 12 -1.924996568641 -1715.270780325683 DIIS + 13 -1.924935513636 -1715.270719270678 DIIS + 14 -1.924987604201 -1715.270771361243 DIIS + 15 -1.924972645127 -1715.270756402169 DIIS + 16 -1.924953869892 -1715.270737626934 DIIS + 17 -1.924974208957 -1715.270757965999 DIIS + 18 -1.924971929516 -1715.270755686558 DIIS + 19 -1.924969800781 -1715.270753557823 DIIS + 20 -1.924974427871 -1715.270758184913 DIIS + 21 -1.924970516903 -1715.270754273944 DIIS + 22 -1.924968581794 -1715.270752338836 DIIS + 23 -1.924971001526 -1715.270754758568 DIIS + 24 -1.924969616516 -1715.270753373558 DIIS + 25 -1.924969128768 -1715.270752885810 DIIS + 26 -1.924969346933 -1715.270753103975 DIIS + 27 -1.924969083763 -1715.270752840805 DIIS + 28 -1.924969125950 -1715.270752882992 DIIS + 29 -1.924969345774 -1715.270753102816 DIIS + 30 -1.924969255021 -1715.270753012063 DIIS + 31 -1.924969264084 -1715.270753021126 DIIS + 32 -1.924969301553 -1715.270753058595 DIIS + 33 -1.924969297660 -1715.270753054702 DIIS + 34 -1.924969288241 -1715.270753045283 DIIS + 35 -1.924969323860 -1715.270753080902 DIIS + 36 -1.924969295447 -1715.270753052489 DIIS + 37 -1.924969297946 -1715.270753054988 DIIS + 38 -1.924969299198 -1715.270753056240 DIIS + 39 -1.924969297726 -1715.270753054768 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.270753054768 + E(CCSD + T(CCSD)) = -1715.441023903208 + E(CCSD(T)) = -1715.404045365001 + @CHECKOUT-I, Total execution time (CPU/WALL): 157909.53/ 5222.74 seconds. +--executable xvcc finished with status 0 in 5222.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.10595399E+00. + Largest element of DIIS residual : 0.10595399E+00. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11474617E+00. + Largest element of DIIS residual : -0.11646132E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19382762E-01. + Largest element of DIIS residual : 0.11828349E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.91159060E-02. + Largest element of DIIS residual : 0.61637879E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.86266505E-02. + Largest element of DIIS residual : 0.71322863E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.56895447E-02. + Largest element of DIIS residual : 0.41811095E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.50090676E-02. + Largest element of DIIS residual : 0.30395435E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.27017984E-02. + Largest element of DIIS residual : 0.15797624E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.16405507E-02. + Largest element of DIIS residual : 0.79568301E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.74781547E-03. + Largest element of DIIS residual : -0.41149429E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.37519900E-03. + Largest element of DIIS residual : -0.31188459E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.25943794E-03. + Largest element of DIIS residual : -0.21713072E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.17913843E-03. + Largest element of DIIS residual : -0.15473969E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.12813380E-03. + Largest element of DIIS residual : 0.98350230E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.86683784E-04. + Largest element of DIIS residual : 0.83781636E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.92976300E-04. + Largest element of DIIS residual : 0.96034525E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.72823909E-04. + Largest element of DIIS residual : 0.56147791E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.78800331E-04. + Largest element of DIIS residual : 0.56543223E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.56484716E-04. + Largest element of DIIS residual : 0.33659886E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.41214771E-04. + Largest element of DIIS residual : 0.13324268E-04. + Convergence information after 21 iterations: + Largest element of residual vector : 0.23198450E-04. + Largest element of DIIS residual : 0.93301729E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.56021438E-05. + Largest element of DIIS residual : 0.37083724E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.61803845E-05. + Largest element of DIIS residual : 0.33635987E-05. + Convergence information after 24 iterations: + Largest element of residual vector : -0.19593020E-05. + Largest element of DIIS residual : -0.21960073E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.31401678E-05. + Largest element of DIIS residual : -0.17065478E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.20039073E-05. + Largest element of DIIS residual : -0.14386395E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.20054369E-05. + Largest element of DIIS residual : -0.10389736E-05. + Convergence information after 28 iterations: + Largest element of residual vector : 0.13608816E-05. + Largest element of DIIS residual : -0.45310116E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.45199062E-06. + Largest element of DIIS residual : -0.27400346E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.21405592E-06. + Largest element of DIIS residual : -0.12289940E-06. + Convergence information after 31 iterations: + Largest element of residual vector : -0.10551869E-06. + Largest element of DIIS residual : -0.97976544E-07. + Convergence information after 32 iterations: + Largest element of residual vector : -0.84398240E-07. + Largest element of DIIS residual : -0.67266566E-07. + Convergence information after 33 iterations: + Largest element of residual vector : -0.56235911E-07. + Largest element of DIIS residual : -0.49831501E-07. + Convergence information after 34 iterations: + Largest element of residual vector : -0.44417727E-07. + Largest element of DIIS residual : -0.38585712E-07. + Convergence information after 35 iterations: + Largest element of residual vector : -0.32921569E-07. + Largest element of DIIS residual : -0.26530584E-07. + Convergence information after 36 iterations: + Largest element of residual vector : -0.23921607E-07. + Largest element of DIIS residual : 0.15463401E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.17018351E-07. + Largest element of DIIS residual : 0.14064198E-07. + Convergence information after 38 iterations: + Largest element of residual vector : 0.92056863E-08. + Largest element of DIIS residual : 0.78597677E-08. + Amplitude equations converged in 38 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9842.41/ 478.69 seconds. +--executable xlambda finished with status 0 in 478.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.345783757042000 0.0000000000D+00 + + + calling reload -8941303567421 -8941303567729 -8941303459643 -8941303364779 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000398 + E(SCF)= -1713.345783757042000 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.2925877817 -7110.1327857064 A1 A1 (1) + 2 2 -31.8622143268 -867.0149300192 A1 A1 (1) + 3 109 -27.3527238836 -744.3054566317 B1 B1 (2) + 4 185 -27.3418310399 -744.0090472844 B2 B2 (3) + 5 3 -27.3298601436 -743.6833026369 A1 A1 (1) + 6 110 -20.6768277859 -562.6450883767 E B1 (2) + 7 4 -20.6768274546 -562.6450793617 E A1 (1) + 8 186 -20.6398586212 -561.6391062632 E B2 (3) + 9 5 -20.6398585283 -561.6391037344 E A1 (1) + 10 111 -11.3801200795 -309.6688106218 E B1 (2) + 11 6 -11.3801191801 -309.6687861476 E A1 (1) + 12 187 -11.3634043271 -309.2139518726 E B2 (3) + 13 7 -11.3634032855 -309.2139235301 E A1 (1) + 14 8 -4.0640614807 -110.5887351128 A1 A1 (1) + 15 112 -2.6575450693 -72.3154777832 B1 B1 (2) + 16 188 -2.6513868177 -72.1479032377 B2 B2 (3) + 17 9 -2.6331177030 -71.6507753524 A1 A1 (1) + 18 10 -1.5462909028 -42.0767146041 A1 A1 (1) + 19 113 -1.5462142325 -42.0746282991 B1 B1 (2) + 20 11 -1.4918962911 -40.5965619698 A1 A1 (1) + 21 189 -1.4917672468 -40.5930504961 B2 B2 (3) + 22 12 -0.8372088237 -22.7816102873 A1 A1 (1) + 23 114 -0.8218329250 -22.3632108134 B1 B1 (2) + 24 13 -0.7961813419 -21.6651957502 A1 A1 (1) + 25 190 -0.7913068935 -21.5325552660 B2 B2 (3) + 26 14 -0.7075562512 -19.2535844273 A1 A1 (1) + 27 261 -0.6762099863 -18.4006091957 A2 A2 (4) + 28 191 -0.6724346153 -18.2978761294 B2 B2 (3) + 29 115 -0.6687787938 -18.1983961678 B1 B1 (2) + 30 15 -0.6639475344 -18.0669309156 A1 A1 (1) + 31 116 -0.6488315936 -17.6556052550 B1 B1 (2) + 32 16 -0.6289428477 -17.1144049657 A1 A1 (1) + 33 192 -0.6287208181 -17.1083632339 B2 B2 (3) + 34 262 -0.6231046138 -16.9555385452 A2 A2 (4) + 35 193 -0.6074924405 -16.5307097117 B2 B2 (3) + 36 117 -0.5992881407 -16.3074593645 B1 B1 (2) + 37 17 -0.5915589695 -16.0971379220 A1 A1 (1) + 38 263 -0.4179416145 -11.3727695112 A2 A2 (4) + 39 118 -0.4149180989 -11.2904954689 B1 B1 (2) + 40 18 -0.3456450479 -9.4054799199 A1 A1 (1) + 41 194 -0.3151874972 -8.5766878295 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0153073579 0.4165343859 A1 A1 (1) + 43 20 0.0786236116 2.1394572388 A1 A1 (1) + 44 195 0.1039367079 2.8282616070 B2 B2 (3) + 45 119 0.1042421468 2.8365730232 B1 B1 (2) + 46 264 0.1253209717 3.4101570103 A2 A2 (4) + 47 21 0.1257330781 3.4213709949 A1 A1 (1) + 48 120 0.1398137287 3.8045249771 B1 B1 (2) + 49 196 0.1451108487 3.9486669381 B2 B2 (3) + 50 22 0.1643140180 4.4712117412 A1 A1 (1) + 51 121 0.1803654042 4.9079921669 B1 B1 (2) + 52 197 0.1912842760 5.2051097733 B2 B2 (3) + 53 265 0.2308846021 6.2826894287 A2 A2 (4) + 54 23 0.2698784927 7.3437671373 A1 A1 (1) + 55 24 0.2796427012 7.6094647581 A1 A1 (1) + 56 198 0.2860831643 7.7847186685 B2 B2 (3) + 57 25 0.3586269424 9.7587352271 A1 A1 (1) + 58 122 0.3904708095 10.6252509050 B1 B1 (2) + 59 26 0.3938993328 10.7185457660 A1 A1 (1) + 60 266 0.4190095579 11.4018297271 A2 A2 (4) + 61 199 0.4265507995 11.6070373435 B2 B2 (3) + 62 27 0.4317002945 11.7471622281 A1 A1 (1) + 63 123 0.4340148069 11.8101433116 B1 B1 (2) + 64 124 0.4530344386 12.3276938012 B1 B1 (2) + 65 28 0.4708655688 12.8129035222 A1 A1 (1) + 66 200 0.4795174625 13.0483335182 B2 B2 (3) + 67 267 0.4826695477 13.1341061189 A2 A2 (4) + 68 29 0.5140711361 13.9885867803 A1 A1 (1) + 69 201 0.5336741751 14.5220125892 B2 B2 (3) + 70 125 0.5605151043 15.2523914051 B1 B1 (2) + 71 30 0.5688398227 15.4789185088 A1 A1 (1) + 72 126 0.5746504780 15.6370344776 B1 B1 (2) + 73 31 0.6026676470 16.3994204058 A1 A1 (1) + 74 268 0.6161715457 16.7668801703 A2 A2 (4) + 75 32 0.6612220806 17.9927675478 A1 A1 (1) + 76 202 0.6640258927 18.0690631532 B2 B2 (3) + 77 203 0.6925954616 18.8464806480 B2 B2 (3) + 78 127 0.7151641947 19.4606070957 B1 B1 (2) + 79 33 0.7218308744 19.6420166739 A1 A1 (1) + 80 204 0.7670821988 20.8733678106 B2 B2 (3) + 81 34 0.7710713954 20.9819193681 A1 A1 (1) + 82 128 0.7719912053 21.0069486682 B1 B1 (2) + 83 35 0.7976228536 21.7044212780 A1 A1 (1) + 84 205 0.8247980469 22.4438958811 B2 B2 (3) + 85 129 0.8316038064 22.6290900122 B1 B1 (2) + 86 269 0.8414495006 22.8970049728 A2 A2 (4) + 87 36 0.8516868071 23.1755762459 A1 A1 (1) + 88 270 0.8639368103 23.5089157794 A2 A2 (4) + 89 130 0.8836044941 24.0441006627 B1 B1 (2) + 90 271 0.8858644232 24.1055964593 A2 A2 (4) + 91 206 0.8868215773 24.1316419465 B2 B2 (3) + 92 37 0.8950318728 24.3550554469 A1 A1 (1) + 93 38 0.9049984239 24.6262590897 A1 A1 (1) + 94 207 0.9191166958 25.0104367981 B2 B2 (3) + 95 131 0.9382522482 25.5311416530 B1 B1 (2) + 96 208 0.9466882580 25.7606971474 B2 B2 (3) + 97 132 0.9833667690 26.7587701734 B1 B1 (2) + 98 39 0.9861374518 26.8341642873 A1 A1 (1) + 99 272 1.0049984957 27.3473993833 A2 A2 (4) + 100 133 1.0664571861 29.0197753711 B1 B1 (2) + 101 209 1.1026990982 30.0059679368 B2 B2 (3) + 102 40 1.1190744835 30.4515648227 A1 A1 (1) + 103 41 1.1238234926 30.5807919323 A1 A1 (1) + 104 273 1.1471376136 31.2152014160 A2 A2 (4) + 105 42 1.1474989537 31.2250339796 A1 A1 (1) + 106 210 1.1752447668 31.9800359392 B2 B2 (3) + 107 134 1.2180870922 33.1458348793 B1 B1 (2) + 108 211 1.2838160226 34.9344100059 B2 B2 (3) + 109 135 1.2913716185 35.1400082219 B1 B1 (2) + 110 43 1.2960939998 35.2685107509 A1 A1 (1) + 111 44 1.3702125054 37.2853778235 A1 A1 (1) + 112 212 1.4369209621 39.1006072143 B2 B2 (3) + 113 45 1.4614111175 39.7670182244 A1 A1 (1) + 114 274 1.4620193981 39.7835703803 A2 A2 (4) + 115 136 1.4865722013 40.4516861219 B1 B1 (2) + 116 46 1.5092444429 41.0686291807 A1 A1 (1) + 117 213 1.5111859612 41.1214605801 B2 B2 (3) + 118 137 1.5130577792 41.1723953363 B1 B1 (2) + 119 47 1.6616147507 45.2148360447 A1 A1 (1) + 120 138 1.7060814931 46.4248376197 B1 B1 (2) + 121 275 1.7697978337 48.1586473934 A2 A2 (4) + 122 214 1.7708310721 48.1867632383 B2 B2 (3) + 123 48 1.7869624664 48.6257207957 A1 A1 (1) + 124 276 1.8098134962 49.2475289288 A2 A2 (4) + 125 139 1.8182531143 49.4771826102 B1 B1 (2) + 126 49 1.8433886191 50.1611544682 A1 A1 (1) + 127 140 1.8682719835 50.8382652377 B1 B1 (2) + 128 215 1.8702946281 50.8933041949 B2 B2 (3) + 129 277 1.8783267610 51.1118696430 A2 A2 (4) + 130 216 1.9025574125 51.7712191929 B2 B2 (3) + 131 50 1.9100031943 51.9738292148 A1 A1 (1) + 132 51 2.0054040185 54.5698176182 A1 A1 (1) + 133 217 2.1508064132 58.5264179277 B2 B2 (3) + 134 141 2.1893469435 59.5751590751 B1 B1 (2) + 135 52 2.2207652893 60.4300957296 A1 A1 (1) + 136 218 2.2469859494 61.1435961644 B2 B2 (3) + 137 142 2.2728477470 61.8473314532 B1 B1 (2) + 138 53 2.2772129400 61.9661143929 A1 A1 (1) + 139 278 2.2804267581 62.0535668302 A2 A2 (4) + 140 279 2.2971244722 62.5079347300 A2 A2 (4) + 141 143 2.3156489798 63.0120122091 B1 B1 (2) + 142 54 2.3229854845 63.2116486511 A1 A1 (1) + 143 219 2.3364046163 63.5768017920 B2 B2 (3) + 144 144 2.3827630378 64.8382785719 B1 B1 (2) + 145 55 2.3952600524 65.1783396281 A1 A1 (1) + 146 220 2.4004084360 65.3184342674 B2 B2 (3) + 147 280 2.4052101557 65.4490957034 A2 A2 (4) + 148 56 2.4507612078 66.6886028476 A1 A1 (1) + 149 221 2.4607913527 66.9615369648 B2 B2 (3) + 150 281 2.4833890971 67.5764528516 A2 A2 (4) + 151 57 2.4874406655 67.6867016347 A1 A1 (1) + 152 145 2.4935854217 67.8539089518 B1 B1 (2) + 153 146 2.5125517755 68.3700096745 B1 B1 (2) + 154 58 2.5358109935 69.0029251736 A1 A1 (1) + 155 222 2.5369511079 69.0339492651 B2 B2 (3) + 156 147 2.6829894129 73.0078535739 B1 B1 (2) + 157 59 2.7116837194 73.7886653475 A1 A1 (1) + 158 282 2.7282532928 74.2395463637 A2 A2 (4) + 159 60 2.7443206917 74.6767625139 A1 A1 (1) + 160 223 2.7835359577 75.7438641528 B2 B2 (3) + 161 148 2.8250533068 76.8736086573 B1 B1 (2) + 162 61 2.8391776309 77.2579510548 A1 A1 (1) + 163 224 2.8486113301 77.5146550608 B2 B2 (3) + 164 283 2.8863421504 78.5413628788 A2 A2 (4) + 165 225 2.8949827548 78.7764856786 B2 B2 (3) + 166 62 2.9009410313 78.9386186241 A1 A1 (1) + 167 149 2.9116188037 79.2291755813 B1 B1 (2) + 168 63 2.9160577157 79.3499645183 A1 A1 (1) + 169 226 2.9326289232 79.8008899999 B2 B2 (3) + 170 150 2.9334903770 79.8243313497 B1 B1 (2) + 171 284 2.9374114592 79.9310294195 A2 A2 (4) + 172 227 3.0073658336 81.8345847232 B2 B2 (3) + 173 228 3.1185549643 84.8601947868 B2 B2 (3) + 174 64 3.1260471924 85.0640686800 A1 A1 (1) + 175 151 3.1316778569 85.2172868500 B1 B1 (2) + 176 285 3.1399041299 85.4411351172 A2 A2 (4) + 177 152 3.1437631875 85.5461454128 B1 B1 (2) + 178 65 3.1518291424 85.7656312043 A1 A1 (1) + 179 229 3.1770554537 86.4520740328 B2 B2 (3) + 180 153 3.2056755083 87.2308653131 B1 B1 (2) + 181 286 3.2073051790 87.2752109066 A2 A2 (4) + 182 66 3.2226757965 87.6934666720 A1 A1 (1) + 183 230 3.2525679044 88.5068722820 B2 B2 (3) + 184 154 3.2746432930 89.1075741448 B1 B1 (2) + 185 287 3.2809089473 89.2780712664 A2 A2 (4) + 186 67 3.2954667350 89.6742088093 A1 A1 (1) + 187 288 3.3132139283 90.1571344901 A2 A2 (4) + 188 68 3.3377043455 90.8235526225 A1 A1 (1) + 189 69 3.3530915383 91.2422594241 A1 A1 (1) + 190 155 3.3551824436 91.2991558493 B1 B1 (2) + 191 156 3.3596520317 91.4207795246 B1 B1 (2) + 192 231 3.3633857136 91.5223781751 B2 B2 (3) + 193 289 3.3644659941 91.5517741028 A2 A2 (4) + 194 232 3.4526736053 93.9520252282 B2 B2 (3) + 195 70 3.4596090459 94.1407481612 A1 A1 (1) + 196 290 3.5124707079 95.5791871149 A2 A2 (4) + 197 71 3.5359762117 96.2188043897 A1 A1 (1) + 198 157 3.5498563301 96.5965016120 B1 B1 (2) + 199 233 3.5801661350 97.4212733350 B2 B2 (3) + 200 72 3.6205186333 98.5193206367 A1 A1 (1) + 201 158 3.7552055154 102.1843370258 B1 B1 (2) + 202 234 3.7559172451 102.2037041764 B2 B2 (3) + 203 73 3.7895820897 103.1197711681 A1 A1 (1) + 204 159 3.8676958591 105.2453548969 B1 B1 (2) + 205 291 3.8841800351 105.6939121306 A2 A2 (4) + 206 235 3.8866275961 105.7605136499 B2 B2 (3) + 207 74 3.8921691125 105.9113059792 A1 A1 (1) + 208 160 3.9646516267 107.8836554610 B1 B1 (2) + 209 75 3.9769494996 108.2182975952 A1 A1 (1) + 210 76 4.0673057705 110.6770167268 A1 A1 (1) + 211 236 4.0677147663 110.6881460678 B2 B2 (3) + 212 292 4.0930461287 111.3774474823 A2 A2 (4) + 213 237 4.0986625388 111.5302777704 B2 B2 (3) + 214 77 4.1078171030 111.7793861281 A1 A1 (1) + 215 161 4.1080817730 111.7865881635 B1 B1 (2) + 216 162 4.6043005848 125.2893885005 B1 B1 (2) + 217 78 4.6289832517 125.9610380154 A1 A1 (1) + 218 238 4.6384635445 126.2190098959 B2 B2 (3) + 219 79 4.6599292171 126.8031205442 A1 A1 (1) + 220 163 4.6713785287 127.1146721503 B1 B1 (2) + 221 293 4.6769045229 127.2650420966 A2 A2 (4) + 222 294 4.6898365707 127.6169410082 A2 A2 (4) + 223 239 4.6952634254 127.7646132324 B2 B2 (3) + 224 80 4.7878009312 130.2826867822 A1 A1 (1) + 225 164 4.8216765110 131.2044881723 B1 B1 (2) + 226 81 4.9100659952 133.6096883138 A1 A1 (1) + 227 240 4.9785120941 135.4722013533 B2 B2 (3) + 228 241 5.0529453355 137.4976328226 B2 B2 (3) + 229 82 5.0910668450 138.5349718343 A1 A1 (1) + 230 83 5.1551772184 140.2795037856 A1 A1 (1) + 231 165 5.3537427936 145.6827477809 B1 B1 (2) + 232 166 5.5073720354 149.8632119812 B1 B1 (2) + 233 295 5.5087766191 149.9014326483 A2 A2 (4) + 234 242 5.5090124697 149.9078504680 B2 B2 (3) + 235 84 5.5097913916 149.9290460108 A1 A1 (1) + 236 167 5.5216075928 150.2505811912 B1 B1 (2) + 237 243 5.5402720337 150.7584664487 B2 B2 (3) + 238 85 5.5405859989 150.7670098773 A1 A1 (1) + 239 296 5.5410020722 150.7783318073 A2 A2 (4) + 240 168 5.5509524293 151.0490947902 B1 B1 (2) + 241 86 5.6423459533 153.5360390118 A1 A1 (1) + 242 297 5.7860418585 157.4462033797 A2 A2 (4) + 243 244 5.8693638801 159.7135108547 B2 B2 (3) + 244 298 5.9350151767 161.4999734572 A2 A2 (4) + 245 169 5.9438259882 161.7397278278 B1 B1 (2) + 246 87 5.9483950971 161.8640596008 A1 A1 (1) + 247 245 5.9497722813 161.9015346903 B2 B2 (3) + 248 299 5.9552723929 162.0512003357 A2 A2 (4) + 249 170 5.9619237335 162.2321925127 B1 B1 (2) + 250 88 5.9655500224 162.3308688519 A1 A1 (1) + 251 246 6.0503606538 164.6386834580 B2 B2 (3) + 252 89 6.3579216243 173.0078429471 A1 A1 (1) + 253 171 6.7449820968 183.5402938634 B1 B1 (2) + 254 90 6.7453956659 183.5515476495 A1 A1 (1) + 255 247 6.7468863549 183.5921113588 B2 B2 (3) + 256 300 6.7482963383 183.6304789592 A2 A2 (4) + 257 301 6.7719681098 184.2746206077 A2 A2 (4) + 258 172 6.7761360905 184.3880371297 B1 B1 (2) + 259 248 6.7814959604 184.5338866053 B2 B2 (3) + 260 91 6.7869663510 184.6827434996 A1 A1 (1) + 261 302 6.7895647494 184.7534495156 A2 A2 (4) + 262 173 6.8252266698 185.7238597051 B1 B1 (2) + 263 92 6.8326989126 185.9271897677 A1 A1 (1) + 264 249 6.8407275798 186.1456609094 B2 B2 (3) + 265 174 6.8903678310 187.4964408168 B1 B1 (2) + 266 93 6.9082340778 187.9826061075 A1 A1 (1) + 267 250 6.9409568902 188.8730391009 B2 B2 (3) + 268 94 7.0061374660 190.6466927403 A1 A1 (1) + 269 251 7.0431720697 191.6544555409 B2 B2 (3) + 270 303 7.0652540238 192.2553360611 A2 A2 (4) + 271 175 7.0828899468 192.7352339212 B1 B1 (2) + 272 95 7.1504451302 194.5735039172 A1 A1 (1) + 273 96 7.2549144321 197.4162581455 A1 A1 (1) + 274 176 7.2580218302 197.5008147475 B1 B1 (2) + 275 304 7.2612086980 197.5875338293 A2 A2 (4) + 276 252 7.2656138634 197.7074044724 B2 B2 (3) + 277 177 7.2969330332 198.5596424093 B1 B1 (2) + 278 305 7.3002742629 198.6505618918 A2 A2 (4) + 279 97 7.3016646090 198.6883951325 A1 A1 (1) + 280 253 7.3148294023 199.0466273703 B2 B2 (3) + 281 98 7.4602435863 203.0035484830 A1 A1 (1) + 282 178 7.4832269804 203.6289584324 B1 B1 (2) + 283 254 7.5106684912 204.3756799057 B2 B2 (3) + 284 99 7.5383264306 205.1282906980 A1 A1 (1) + 285 100 8.0002522947 217.6979324882 A1 A1 (1) + 286 255 8.0147459516 218.0923249415 B2 B2 (3) + 287 101 8.0221471393 218.2937215000 A1 A1 (1) + 288 179 8.2363824384 224.1233603599 B1 B1 (2) + 289 256 9.0292785417 245.6991602233 B2 B2 (3) + 290 306 9.0316610390 245.7639912699 A2 A2 (4) + 291 102 9.0381109890 245.9395033335 A1 A1 (1) + 292 180 9.0833019599 247.1692121701 B1 B1 (2) + 293 307 9.1499444593 248.9826467713 A2 A2 (4) + 294 181 9.1609317637 249.2816265235 B1 B1 (2) + 295 103 9.1954185244 250.2200589920 A1 A1 (1) + 296 257 9.2834030858 252.6142406249 B2 B2 (3) + 297 104 9.4018371852 255.8369963102 A1 A1 (1) + 298 182 9.6109759118 261.5279503853 B1 B1 (2) + 299 308 9.6606255611 262.8789860260 A2 A2 (4) + 300 105 9.7771106261 266.0487057923 A1 A1 (1) + 301 258 9.7955221385 266.5497085135 B2 B2 (3) + 302 259 10.0389967202 273.1749887055 B2 B2 (3) + 303 106 10.1729902833 276.8211389243 A1 A1 (1) + 304 183 10.2456133903 278.7973141316 B1 B1 (2) + 305 107 14.7128551150 400.3571414440 A1 A1 (1) + 306 260 14.7571866486 401.5634638014 B2 B2 (3) + 307 108 15.2934295625 416.1553753266 A1 A1 (1) + 308 184 15.7278308705 427.9760358672 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.86/ 3.16 seconds. +--executable xvscf finished with status 0 in 3.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24876623 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52843544 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102175903 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82331487 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.2925878 1 155 2.2728477 2 + 2 -31.8622143 1 156 2.3156490 2 + 3 -27.3298601 1 157 2.3827630 2 + 4 -20.6768275 1 158 2.4935854 2 + 5 -20.6398585 1 159 2.5125518 2 + 6 -11.3801192 1 160 2.6829894 2 + 7 -11.3634033 1 161 2.8250533 2 + 8 -4.0640615 1 162 2.9116188 2 + 9 -2.6331177 1 163 2.9334904 2 + 10 -1.5462909 1 164 3.1316779 2 + 11 -1.4918963 1 165 3.1437632 2 + 12 -0.8372088 1 166 3.2056755 2 + 13 -0.7961813 1 167 3.2746433 2 + 14 -0.7075563 1 168 3.3551824 2 + 15 -0.6639475 1 169 3.3596520 2 + 16 -0.6289428 1 170 3.5498563 2 + 17 -0.5915590 1 171 3.7552055 2 + 18 -0.3456450 1 172 3.8676959 2 + 19 -27.3527239 2 173 3.9646516 2 + 20 -20.6768278 2 174 4.1080818 2 + 21 -11.3801201 2 175 4.6043006 2 + 22 -2.6575451 2 176 4.6713785 2 + 23 -1.5462142 2 177 4.8216765 2 + 24 -0.8218329 2 178 5.3537428 2 + 25 -0.6687788 2 179 5.5073720 2 + 26 -0.6488316 2 180 5.5216076 2 + 27 -0.5992881 2 181 5.5509524 2 + 28 -0.4149181 2 182 5.9438260 2 + 29 -27.3418310 3 183 5.9619237 2 + 30 -20.6398586 3 184 6.7449821 2 + 31 -11.3634043 3 185 6.7761361 2 + 32 -2.6513868 3 186 6.8252267 2 + 33 -1.4917672 3 187 6.8903678 2 + 34 -0.7913069 3 188 7.0828899 2 + 35 -0.6724346 3 189 7.2580218 2 + 36 -0.6287208 3 190 7.2969330 2 + 37 -0.6074924 3 191 7.4832270 2 + 38 -0.3151875 3 192 8.2363824 2 + 39 -0.6762100 4 193 9.0833020 2 + 40 -0.6231046 4 194 9.1609318 2 + 41 -0.4179416 4 195 9.6109759 2 + 42 0.0153074 1 196 10.2456134 2 + 43 0.0786236 1 197 15.7278309 2 + 44 0.1257331 1 198 0.1039367 3 + 45 0.1643140 1 199 0.1451108 3 + 46 0.2698785 1 200 0.1912843 3 + 47 0.2796427 1 201 0.2860832 3 + 48 0.3586269 1 202 0.4265508 3 + 49 0.3938993 1 203 0.4795175 3 + 50 0.4317003 1 204 0.5336742 3 + 51 0.4708656 1 205 0.6640259 3 + 52 0.5140711 1 206 0.6925955 3 + 53 0.5688398 1 207 0.7670822 3 + 54 0.6026676 1 208 0.8247980 3 + 55 0.6612221 1 209 0.8868216 3 + 56 0.7218309 1 210 0.9191167 3 + 57 0.7710714 1 211 0.9466883 3 + 58 0.7976229 1 212 1.1026991 3 + 59 0.8516868 1 213 1.1752448 3 + 60 0.8950319 1 214 1.2838160 3 + 61 0.9049984 1 215 1.4369210 3 + 62 0.9861375 1 216 1.5111860 3 + 63 1.1190745 1 217 1.7708311 3 + 64 1.1238235 1 218 1.8702946 3 + 65 1.1474990 1 219 1.9025574 3 + 66 1.2960940 1 220 2.1508064 3 + 67 1.3702125 1 221 2.2469859 3 + 68 1.4614111 1 222 2.3364046 3 + 69 1.5092444 1 223 2.4004084 3 + 70 1.6616148 1 224 2.4607914 3 + 71 1.7869625 1 225 2.5369511 3 + 72 1.8433886 1 226 2.7835360 3 + 73 1.9100032 1 227 2.8486113 3 + 74 2.0054040 1 228 2.8949828 3 + 75 2.2207653 1 229 2.9326289 3 + 76 2.2772129 1 230 3.0073658 3 + 77 2.3229855 1 231 3.1185550 3 + 78 2.3952601 1 232 3.1770555 3 + 79 2.4507612 1 233 3.2525679 3 + 80 2.4874407 1 234 3.3633857 3 + 81 2.5358110 1 235 3.4526736 3 + 82 2.7116837 1 236 3.5801661 3 + 83 2.7443207 1 237 3.7559172 3 + 84 2.8391776 1 238 3.8866276 3 + 85 2.9009410 1 239 4.0677148 3 + 86 2.9160577 1 240 4.0986625 3 + 87 3.1260472 1 241 4.6384635 3 + 88 3.1518291 1 242 4.6952634 3 + 89 3.2226758 1 243 4.9785121 3 + 90 3.2954667 1 244 5.0529453 3 + 91 3.3377043 1 245 5.5090125 3 + 92 3.3530915 1 246 5.5402720 3 + 93 3.4596090 1 247 5.8693639 3 + 94 3.5359762 1 248 5.9497723 3 + 95 3.6205186 1 249 6.0503607 3 + 96 3.7895821 1 250 6.7468864 3 + 97 3.8921691 1 251 6.7814960 3 + 98 3.9769495 1 252 6.8407276 3 + 99 4.0673058 1 253 6.9409569 3 + 100 4.1078171 1 254 7.0431721 3 + 101 4.6289833 1 255 7.2656139 3 + 102 4.6599292 1 256 7.3148294 3 + 103 4.7878009 1 257 7.5106685 3 + 104 4.9100660 1 258 8.0147460 3 + 105 5.0910668 1 259 9.0292785 3 + 106 5.1551772 1 260 9.2834031 3 + 107 5.5097914 1 261 9.7955221 3 + 108 5.5405860 1 262 10.0389967 3 + 109 5.6423460 1 263 14.7571866 3 + 110 5.9483951 1 264 0.1253210 4 + 111 5.9655500 1 265 0.2308846 4 + 112 6.3579216 1 266 0.4190096 4 + 113 6.7453957 1 267 0.4826695 4 + 114 6.7869664 1 268 0.6161715 4 + 115 6.8326989 1 269 0.8414495 4 + 116 6.9082341 1 270 0.8639368 4 + 117 7.0061375 1 271 0.8858644 4 + 118 7.1504451 1 272 1.0049985 4 + 119 7.2549144 1 273 1.1471376 4 + 120 7.3016646 1 274 1.4620194 4 + 121 7.4602436 1 275 1.7697978 4 + 122 7.5383264 1 276 1.8098135 4 + 123 8.0002523 1 277 1.8783268 4 + 124 8.0221471 1 278 2.2804268 4 + 125 9.0381110 1 279 2.2971245 4 + 126 9.1954185 1 280 2.4052102 4 + 127 9.4018372 1 281 2.4833891 4 + 128 9.7771106 1 282 2.7282533 4 + 129 10.1729903 1 283 2.8863422 4 + 130 14.7128551 1 284 2.9374115 4 + 131 15.2934296 1 285 3.1399041 4 + 132 0.1042421 2 286 3.2073052 4 + 133 0.1398137 2 287 3.2809089 4 + 134 0.1803654 2 288 3.3132139 4 + 135 0.3904708 2 289 3.3644660 4 + 136 0.4340148 2 290 3.5124707 4 + 137 0.4530344 2 291 3.8841800 4 + 138 0.5605151 2 292 4.0930461 4 + 139 0.5746505 2 293 4.6769045 4 + 140 0.7151642 2 294 4.6898366 4 + 141 0.7719912 2 295 5.5087766 4 + 142 0.8316038 2 296 5.5410021 4 + 143 0.8836045 2 297 5.7860419 4 + 144 0.9382522 2 298 5.9350152 4 + 145 0.9833668 2 299 5.9552724 4 + 146 1.0664572 2 300 6.7482963 4 + 147 1.2180871 2 301 6.7719681 4 + 148 1.2913716 2 302 6.7895647 4 + 149 1.4865722 2 303 7.0652540 4 + 150 1.5130578 2 304 7.2612087 4 + 151 1.7060815 2 305 7.3002743 4 + 152 1.8182531 2 306 9.0316610 4 + 153 1.8682720 2 307 9.1499445 4 + 154 2.1893469 2 308 9.6606256 4 +------------------------------------------------------------------------ + -261.29258778171391 -31.862214326789015 -27.329860143636296 -20.676827454561046 -20.639858528266736 -11.380119180107075 -11.363403285484129 -4.0640614807094879 -2.6331177029527169 -1.5462909028011014 -1.4918962910860663 -0.83720882368872129 -0.79618134189269296 -0.70755625115629206 -0.66394753438278109 -0.62894284770864972 -0.59155896947038833 -0.34564504794178891 -27.352723883626819 -20.676827785854531 -11.380120079519504 -2.6575450692898634 -1.5462142324989088 -0.82183292501890826 -0.66877879379736971 -0.64883159358212183 -0.59928814072930314 -0.41491809890602049 -27.341831039886696 -20.639858621196048 -11.363404327051422 -2.6513868176827238 -1.4917672467947078 -0.79130689349698446 -0.67243461533777793 -0.62872081813874536 -0.60749244052426510 -0.31518749721082590 -0.67620998628438744 -0.62310461382984872 -0.41794161450800454 1.5307357944141562E-002 7.8623611571092461E-002 0.12573307812507301 0.16431401797954032 0.26987849273593484 0.27964270122805956 0.35862694239433734 0.39389933280783695 0.43170029452064562 0.47086556879045172 0.51407113613685484 0.56883982270585975 0.60266764701971065 0.66122208060231424 0.72183087442539251 0.77107139536606206 0.79762285360147434 0.85168680714172362 0.89503187283250729 0.90499842391941210 0.98613745184590218 1.1190744834632114 1.1238234926471165 1.1474989536756623 1.2960939997947947 1.3702125053843273 1.4614111175383375 1.5092444429242617 1.6616147507121695 1.7869624664379207 1.8433886190510302 1.9100031942819509 2.0054040184577544 2.2207652893381535 2.2772129399662870 2.3229854844904421 2.3952600523833989 2.4507612078107268 2.4874406655385077 2.5358109934816246 2.7116837193773793 2.7443206916813176 2.8391776308898278 2.9009410313218615 2.9160577156949827 3.1260471924396200 3.1518291423684288 3.2226757964844013 3.2954667350468738 3.3377043455471558 3.3530915383060589 3.4596090458660118 3.5359762116944036 3.6205186332679156 3.7895820896821588 3.8921691125473252 3.9769494995680650 4.0673057705258637 4.1078171030489026 4.6289832517462308 4.6599292171311104 4.7878009312153607 4.9100659951667502 5.0910668450002294 5.1551772184281903 5.5097913915966537 5.5405859989192034 5.6423459533414615 5.9483950970614217 5.9655500224173670 6.3579216243415875 6.7453956658986094 6.7869663509877425 6.8326989126072704 6.9082340777821409 7.0061374659967726 7.1504451301521792 7.2549144320806036 7.3016646089558472 7.4602435862561336 7.5383264306234565 8.0002522947135706 8.0221471393483430 9.0381109890024014 9.1954185244412994 9.4018371851771132 9.7771106261484562 10.172990283334551 14.712855115041267 15.293429562517684 0.10424214680785787 0.13981372873335712 0.18036540424175487 0.39047080954399527 0.43401480689166816 0.45303443856370701 0.56051510431711715 0.57465047799072377 0.71516419469047554 0.77199120527499643 0.83160380637697517 0.88360449409113884 0.93825224824860143 0.98336676897394315 1.0664571861158629 1.2180870921564417 1.2913716184655457 1.4865722013201266 1.5130577792038231 1.7060814930745536 1.8182531142541425 1.8682719834694526 2.1893469434964068 2.2728477469913320 2.3156489797989956 2.3827630377625888 2.4935854217450797 2.5125517754640385 2.6829894129482490 2.8250533068209887 2.9116188036688024 2.9334903770335843 3.1316778569212191 3.1437631874615128 3.2056755083292110 3.2746432930258642 3.3551824435843862 3.3596520316770366 3.5498563300539678 3.7552055154150552 3.8676958591105848 3.9646516266779885 4.1080817729961234 4.6043005847510141 4.6713785286750467 4.8216765110260917 5.3537427935715565 5.5073720353821249 5.5216075927678707 5.5509524293490120 5.9438259881986166 5.9619237334602566 6.7449820968440317 6.7761360905211170 6.8252266698459083 6.8903678310145509 7.0828899467575894 7.2580218302121775 7.2969330331565461 7.4832269803818363 8.2363824383860145 9.0833019599459739 9.1609317637098666 9.6109759118402742 10.245613390299084 15.727830870486077 0.10393670786391901 0.14511084865021379 0.19128427602409512 0.28608316431482417 0.42655079945432511 0.47951746246897786 0.53367417509634318 0.66402589267902457 0.69259546164881847 0.76708219879046546 0.82479804687586389 0.88682157727149524 0.91911669577469879 0.94668825795240841 1.1026990982317877 1.1752447668363151 1.2838160225954411 1.4369209620665495 1.5111859612419087 1.7708310720542635 1.8702946280518153 1.9025574125313813 2.1508064131610047 2.2469859494314974 2.3364046163109404 2.4004084359550832 2.4607913526659790 2.5369511079357974 2.7835359577051553 2.8486113300968618 2.8949827548496554 2.9326289232276417 3.0073658336394571 3.1185549642716226 3.1770554536658189 3.2525679044322500 3.3633857136073857 3.4526736052759253 3.5801661349931488 3.7559172451491216 3.8866275960769738 4.0677147663067803 4.0986625387950060 4.6384635444840168 4.6952634253942813 4.9785120940696759 5.0529453354675633 5.5090124696857545 5.5402720336778879 5.8693638800717229 5.9497722813415121 6.0503606537703014 6.7468863548780753 6.7814959604465148 6.8407275798204203 6.9409568901548813 7.0431720697044593 7.2656138633657088 7.3148294022542952 7.5106684912495201 8.0147459515619133 9.0292785416884023 9.2834030858155607 9.7955221384831415 10.038996720227930 14.757186648637733 0.12532097174680992 0.23088460209141809 0.41900955785619365 0.48266954773469500 0.61617154570268173 0.84144950060997314 0.86393681033395109 0.88586442317106384 1.0049984957130538 1.1471376135898874 1.4620193981132867 1.7697978337047469 1.8098134962450980 1.8783267609609926 2.2804267580964921 2.2971244721784450 2.4052101556644678 2.4833890970661345 2.7282532928360204 2.8863421504242210 2.9374114591876244 3.1399041298736172 3.2073051790022000 3.2809089473330855 3.3132139283348980 3.3644659941397279 3.5124707079362270 3.8841800351331393 4.0930461287127482 4.6769045228550530 4.6898365706829459 5.5087766191361416 5.5410020722171014 5.7860418584861000 5.9350151766712678 5.9552723929380917 6.7482963383334953 6.7719681097749893 6.7895647494193732 7.0652540238391239 7.2612086980224113 7.3002742628581432 9.0316610389558196 9.1499444593214196 9.6606255610663947 + @CHECKOUT-I, Total execution time (CPU/WALL): 652.90/ 135.70 seconds. +--executable xvtran finished with status 0 in 135.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.02/ 34.25 seconds. +--executable xintprc finished with status 0 in 34.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.49/ 6.56 seconds. +--executable xfillfc finished with status 0 in 6.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00138 2.00138 2.00056 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98089 1.98080 1.98037 1.98036 1.96294 1.96278 1.96108 + 1.96092 1.95069 1.93933 1.93921 1.93917 1.93896 1.93750 1.93655 + 1.93393 1.93316 1.93307 1.93009 1.91630 1.89827 1.89024 1.88725 + 1.87587 0.12303 0.11257 0.11231 0.10046 0.07944 0.07339 0.06946 + 0.06848 0.06180 0.02710 0.02600 0.02574 0.02348 0.02348 0.02208 + 0.01834 0.01716 0.01708 0.01455 0.01298 0.01266 0.01231 0.01218 + 0.01175 0.01140 0.00974 0.00960 0.00913 0.00909 0.00895 0.00889 + 0.00861 0.00848 0.00824 0.00815 0.00814 0.00804 0.00795 0.00794 + 0.00789 0.00760 0.00730 0.00704 0.00702 0.00694 0.00677 0.00674 + 0.00634 0.00632 0.00603 0.00561 0.00549 0.00498 0.00472 0.00455 + 0.00433 0.00421 0.00412 0.00412 0.00369 0.00319 0.00315 0.00292 + 0.00290 0.00285 0.00280 0.00269 0.00259 0.00259 0.00251 0.00249 + 0.00247 0.00235 0.00231 0.00225 0.00213 0.00208 0.00170 0.00170 + 0.00165 0.00161 0.00152 0.00146 0.00142 0.00141 0.00140 0.00138 + 0.00131 0.00129 0.00114 0.00110 0.00110 0.00106 0.00103 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00086 0.00079 0.00074 0.00073 + 0.00073 0.00073 0.00069 0.00068 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00059 0.00058 0.00057 0.00057 0.00054 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00050 0.00049 0.00049 0.00049 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00045 0.00042 0.00041 + 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00031 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00026 0.00026 + 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00024 0.00023 + 0.00023 0.00022 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 + 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 0.00016 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00001 -.00000 -.00016 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1118.18/ 170.89 seconds. +--executable xdens finished with status 0 in 171.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 75.82/ 57.92 seconds. +--executable xanti finished with status 0 in 58.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 881.85/ 28.76 seconds. +--executable xbcktrn finished with status 0 in 28.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2571454993 + C #2 y -2.0642292379 + C #2 z 1.5327204229 + C #3 x 2.9769743996 + C #3 z -0.2445531838 + O #4 y 2.6453228127 + O #4 z -1.8172184330 + O #5 x -3.5496551245 + O #5 z 0.2719056946 + + + FE#1 0.0000000000 0.0000000000 0.2571454993 + C #2 1 0.0000000000 -1.0321146189 0.7663602115 + C #2 2 0.0000000000 1.0321146189 0.7663602115 + C #3 1 1.4884871998 0.0000000000 -0.1222765919 + C #3 2 -1.4884871998 0.0000000000 -0.1222765919 + O #4 1 0.0000000000 1.3226614064 -0.9086092165 + O #4 2 0.0000000000 -1.3226614064 -0.9086092165 + O #5 1 -1.7748275622 0.0000000000 0.1359528473 + O #5 2 1.7748275622 0.0000000000 0.1359528473 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -35.8227614224 + C #2 y -21.8851370661 + C #2 z -2.9624918136 + C #3 x 7.9692619281 + C #3 z -5.0948095323 + O #4 y -92.4950008411 + O #4 z 56.1412333420 + O #5 x 110.8451153735 + O #5 z -12.2611705737 + + + FE#1 0.0000000000 0.0000000000 -35.8227614224 + C #2 1 0.0000000000 -10.9425685330 -1.4812459068 + C #2 2 0.0000000000 10.9425685330 -1.4812459068 + C #3 1 3.9846309640 0.0000000000 -2.5474047661 + C #3 2 -3.9846309640 0.0000000000 -2.5474047661 + O #4 1 0.0000000000 -46.2475004206 28.0706166710 + O #4 2 0.0000000000 46.2475004206 28.0706166710 + O #5 1 55.4225576868 0.0000000000 -6.1305852869 + O #5 2 -55.4225576868 0.0000000000 -6.1305852869 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.1961248369 + C #2 y -0.7272303075 + C #2 z 0.5658744237 + C #3 x 1.0075536841 + C #3 z -0.0950226166 + O #4 y 1.1292005776 + O #4 z -0.7792792576 + O #5 x -1.4847326533 + O #5 z 0.1123026135 + + + FE#1 0.0000000000 0.0000000000 0.1961248369 + C #2 1 0.0000000000 -0.3636151538 0.2829372118 + C #2 2 0.0000000000 0.3636151538 0.2829372118 + C #3 1 0.5037768421 0.0000000000 -0.0475113083 + C #3 2 -0.5037768421 0.0000000000 -0.0475113083 + O #4 1 0.0000000000 0.5646002888 -0.3896396288 + O #4 2 0.0000000000 -0.5646002888 -0.3896396288 + O #5 1 -0.7423663267 0.0000000000 0.0561513068 + O #5 2 0.7423663267 0.0000000000 0.0561513068 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.94810574 -4.95159176 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.09 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 19.5946434467 + C #2 y 8.1330688132 + C #2 z 3.8797568120 + C #3 x 0.9289154578 + C #3 z 1.5668745896 + O #4 y 51.6456151505 + O #4 z -31.7632803797 + O #5 x -62.5547391321 + O #5 z 6.7220055314 + + + FE#1 0.0000000000 0.0000000000 19.5946434467 + C #2 1 0.0000000000 4.0665344066 1.9398784060 + C #2 2 0.0000000000 -4.0665344066 1.9398784060 + C #3 1 0.4644577289 0.0000000000 0.7834372948 + C #3 2 -0.4644577289 0.0000000000 0.7834372948 + O #4 1 0.0000000000 25.8228075752 -15.8816401898 + O #4 2 0.0000000000 -25.8228075752 -15.8816401898 + O #5 1 -31.2773695660 0.0000000000 3.3610027657 + O #5 2 31.2773695660 0.0000000000 3.3610027657 + + + Evaluation of 2e integral derivatives required 8066.33 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0012650385 + C #2 y -0.0502944652 + C #2 z 0.0250544519 + C #3 x 0.1650307096 + C #3 z -0.0122855948 + O #4 y 0.0372247924 + O #4 z -0.0220309264 + O #5 x -0.1499834977 + O #5 z 0.0105271079 + + + FE#1 0.0000000000 0.0000000000 -0.0012650385 + C #2 1 0.0000000000 -0.0251472326 0.0125272260 + C #2 2 0.0000000000 0.0251472326 0.0125272260 + C #3 1 0.0825153548 0.0000000000 -0.0061427974 + C #3 2 -0.0825153548 0.0000000000 -0.0061427974 + O #4 1 0.0000000000 0.0186123962 -0.0110154632 + O #4 2 0.0000000000 -0.0186123962 -0.0110154632 + O #5 1 -0.0749917489 0.0000000000 0.0052635539 + O #5 2 0.0749917489 0.0000000000 0.0052635539 + + + Molecular gradient norm 0.235E+00 + + Total dipole moment + ------------------- + + au Debye + + z -0.71946099 -1.82868774 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8070.38/ 407.38 seconds. +--executable xvdint finished with status 0 in 408.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8357022227631514E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.001265038502003 + 0.000000000000000 -0.025147232610573 0.012527225954251 + 0.000000000000000 0.025147232610573 0.012527225954251 + 0.082515354815259 0.000000000000000 -0.006142797414951 + -0.082515354815259 0.000000000000000 -0.006142797414951 + 0.000000000000000 0.018612396177650 -0.011015463224742 + 0.000000000000000 -0.018612396177650 -0.011015463224742 + -0.074991748858792 0.000000000000000 0.005263553936358 + 0.074991748858792 0.000000000000000 0.005263553936358 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000017 + [RC1 ] 3.400451728757222 0.028090945381589 + [AC1 ] 1.125072308422828 -0.001571161962157 + [RC1 ] 3.400451728757222 0.028090945381589 + [AC1 ] 1.125072308422828 -0.001571161962157 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.510457436335653 0.082736691969829 + [AC2 ] 1.632100488102698 0.003776870890856 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.510457436335653 0.082736691969829 + [AC2 ] 1.632100488102698 0.003776870890856 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.548719140502246 -0.021619392778814 + [AO1 ] 1.064285489491540 0.003345732269600 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.548719140502246 -0.021619392778814 + [AO1 ] 1.064285489491540 0.003345732269600 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.615021582580366 -0.075175429845112 + [AO2 ] 1.636220864743631 -0.001962404205994 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.615021582580366 -0.075175429845112 + [AO2 ] 1.636220864743631 -0.001962404205994 + [D180 ] 3.141592653589793 0.000000000000000 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.198889 -0.343912 0.213060 -0.079240 -0.208445 + AC1 -0.343912 1.076737 0.042216 0.128489 0.411784 + RC2 0.213060 0.042216 1.731020 -0.272847 -0.162014 + AC2 -0.079240 0.128489 -0.272847 1.045272 0.055597 + RO1 -0.208445 0.411784 -0.162014 0.055597 1.134778 + AO1 0.283021 -0.679034 -0.023752 -0.088503 -0.310072 + RO2 -0.200113 -0.019628 -0.667091 0.220886 0.065340 + AO2 0.052604 -0.065685 0.228626 -0.651847 -0.066620 + + AO1 RO2 AO2 + RC1 0.283021 -0.200113 0.052604 + AC1 -0.679034 -0.019628 -0.065685 + RC2 -0.023752 -0.667091 0.228626 + AC2 -0.088503 0.220886 -0.651847 + RO1 -0.310072 0.065340 -0.066620 + AO1 0.798986 0.033065 0.051437 + RO2 0.033065 1.522030 -0.220727 + AO2 0.051437 -0.220727 0.771292 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.005286 0.000303 0.382976 0.587928 0.517222 + AC1 -0.411721 -0.491603 0.443832 0.118431 -0.007315 + RC2 0.022568 0.005470 -0.245750 0.365448 -0.507531 + AC2 0.502789 -0.376914 -0.067075 -0.087353 -0.024826 + RO1 0.051510 -0.000539 -0.644332 0.364845 0.481559 + AO1 -0.446502 -0.623872 -0.401917 -0.061401 0.005263 + RO2 0.033641 -0.005645 0.022821 0.601380 -0.491828 + AO2 0.611557 -0.476428 0.119279 0.024340 0.020081 + + 6 7 8 + RC1 0.249193 0.305778 0.290734 + AC1 0.011769 -0.579884 -0.203325 + RC2 0.275689 -0.332832 0.600955 + AC2 0.699509 0.020232 -0.320422 + RO1 -0.131613 -0.382200 -0.231889 + AO1 -0.001324 0.469401 0.160453 + RO2 -0.209571 0.301836 -0.509645 + AO2 -0.557855 -0.039092 0.266572 + The eigenvalues of the Hessian matrix: + 0.23318 0.24983 0.73562 0.91240 0.99963 1.35505 + 2.10469 2.68861 + Gradients along Hessian eigenvectors: + -0.00251 -0.00128 0.00016 -0.01006 -0.00142 0.07371 + -0.04347 0.14190 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.05673. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0280909454 -0.0057583562 1.7994415528 1.7936831966 + AC1 -0.0015711620 -0.3095654854 64.4618949197 64.1523294343 + RC2 0.0827366920 -0.0186930020 1.8576540660 1.8389610640 + AC2 0.0037768709 -0.7385582385 93.5124697095 92.7739114710 + RO1 -0.0216193928 0.0063235740 2.9362557044 2.9425792784 + AO1 0.0033457323 -0.2954499631 60.9790667449 60.6836167818 + RO2 -0.0751754298 0.0190065531 2.9713414456 2.9903479987 + AO2 -0.0019624042 0.8054636378 93.7485499011 94.5540135389 +-------------------------------------------------------------------------- + Minimum force: 0.001571162 / RMS force: 0.041510515 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264080222 0.0391850469 0.0498595184 + Rotational constants (in MHz): + 791.6926983103 1174.7383187712 1494.7509681235 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.62040753 + X 0 -0.00000000 0.00000000 1.74175062 + C 6 -0.00000000 -3.05046504 0.85737728 + C 6 0.00000000 3.05046504 0.85737728 + C 6 3.47106089 -0.00000000 -0.78858650 + C 6 -3.47106089 0.00000000 -0.78858650 + O 8 -0.00000000 -4.84851021 2.10227278 + O 8 0.00000000 4.84851021 2.10227278 + O 8 5.63309833 -0.00000000 -1.06908568 + O 8 -5.63309833 0.00000000 -1.06908568 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79368 1.68071 0.00000 + C [ 4] 1.79368 1.68071 3.22847 0.00000 + C [ 5] 1.83896 2.27305 2.59582 2.59582 0.00000 + C [ 6] 1.83896 2.27305 2.59582 2.59582 3.67361 + O [ 7] 2.94258 2.57280 1.15728 4.23155 3.50671 + O [ 8] 2.94258 2.57280 4.23155 1.15728 3.50671 + O [ 9] 2.99035 3.33140 3.53989 3.53989 1.15369 + O [10] 2.99035 3.33140 3.53989 3.53989 4.82000 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50671 0.00000 + O [ 8] 3.50671 5.13144 0.00000 + O [ 9] 4.82000 4.27611 4.27611 0.00000 + O [10] 1.15369 4.27611 4.27611 5.96181 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0498595184 0.0391850469 0.0264080222 + Rotational constants (in MHz): + 1494.7509681235 1174.7383187712 791.6926983103 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.08/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.620407530702120 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 582.8091277360 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.03/ 0.11 SECONDS. + @TWOEL-I, 24832324 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 101962793 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52740078 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82147361 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 261682556. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3504.96/ 149.64 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3506.82/ 149.80 seconds. +--executable xvmol finished with status 0 in 149.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.71/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + 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Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3055587906 -7110.4857448021 A1 A1 (1) + 2 2 -31.8761424817 -867.3939343826 A1 A1 (1) + 3 109 -27.3668823806 -744.6907289214 B1 B1 (2) + 4 185 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1.8990843191 51.6767115167 A1 A1 (1) + 132 51 2.0061442496 54.5899603312 A1 A1 (1) + 133 217 2.1385279872 58.1923049726 B2 B2 (3) + 134 141 2.1789761643 59.2929558265 B1 B1 (2) + 135 52 2.1891442413 59.5696432667 A1 A1 (1) + 136 218 2.2304903304 60.6947275505 B2 B2 (3) + 137 142 2.2618730612 61.5486950691 B1 B1 (2) + 138 278 2.2660911740 61.6634757537 A2 A2 (4) + 139 53 2.2713394770 61.8062893396 A1 A1 (1) + 140 279 2.3047133561 62.7144387603 A2 A2 (4) + 141 54 2.3337046922 63.5033331231 A1 A1 (1) + 142 219 2.3371559077 63.5972454713 B2 B2 (3) + 143 143 2.3373398344 63.6022503703 B1 B1 (2) + 144 144 2.3682585872 64.4435924057 B1 B1 (2) + 145 280 2.3936485683 65.1344889174 A2 A2 (4) + 146 55 2.3957572287 65.1918684839 A1 A1 (1) + 147 220 2.4013828846 65.3449503636 B2 B2 (3) + 148 56 2.4378695914 66.3378041316 A1 A1 (1) + 149 145 2.4582590695 66.8926300380 B1 B1 (2) + 150 221 2.4725854340 67.2824702339 B2 B2 (3) + 151 57 2.4797532064 67.4775152381 A1 A1 (1) + 152 281 2.4931902772 67.8431565232 A2 A2 (4) + 153 146 2.4969531939 67.9455506902 B1 B1 (2) + 154 58 2.5213019273 68.6081134116 A1 A1 (1) + 155 222 2.5287333951 68.8103339294 B2 B2 (3) + 156 59 2.6618383694 72.4323044177 A1 A1 (1) + 157 147 2.6725166824 72.7228760871 B1 B1 (2) + 158 282 2.7147668805 73.8725624266 A2 A2 (4) + 159 60 2.7497557345 74.8246575465 A1 A1 (1) + 160 223 2.7802310652 75.6539334547 B2 B2 (3) + 161 148 2.7958751847 76.0796315908 B1 B1 (2) + 162 61 2.8038363779 76.2962666700 A1 A1 (1) + 163 224 2.8365903072 77.1875463991 B2 B2 (3) + 164 283 2.8822714921 78.4305946356 A2 A2 (4) + 165 225 2.8875665254 78.5746798159 B2 B2 (3) + 166 62 2.8948903735 78.7739718551 A1 A1 (1) + 167 149 2.9099011585 79.1824360793 B1 B1 (2) + 168 63 2.9168831384 79.3724254117 A1 A1 (1) + 169 226 2.9245094502 79.5799479062 B2 B2 (3) + 170 284 2.9327685348 79.8046890239 A2 A2 (4) + 171 150 2.9375038482 79.9335434511 B1 B1 (2) + 172 227 3.0076937476 81.8435077162 B2 B2 (3) + 173 228 3.1030772771 84.4390255079 B2 B2 (3) + 174 64 3.1194734256 84.8851873912 A1 A1 (1) + 175 151 3.1279001610 85.1144905167 B1 B1 (2) + 176 285 3.1413768974 85.4812111578 A2 A2 (4) + 177 65 3.1497384508 85.7087405953 A1 A1 (1) + 178 152 3.1499508971 85.7145215517 B1 B1 (2) + 179 229 3.1542449516 85.8313687146 B2 B2 (3) + 180 153 3.1648047218 86.1187146719 B1 B1 (2) + 181 286 3.2007997413 87.0981889472 A2 A2 (4) + 182 66 3.2223247261 87.6839135605 A1 A1 (1) + 183 230 3.2510541056 88.4656797209 B2 B2 (3) + 184 154 3.2772765377 89.1792283748 B1 B1 (2) + 185 287 3.2822463459 89.3144637318 A2 A2 (4) + 186 67 3.2964927805 89.7021289253 A1 A1 (1) + 187 288 3.3159368980 90.2312302611 A2 A2 (4) + 188 68 3.3277165753 90.5517715760 A1 A1 (1) + 189 69 3.3463251279 91.0581360376 A1 A1 (1) + 190 231 3.3525457794 91.2274085694 B2 B2 (3) + 191 155 3.3571530453 91.3527786477 B1 B1 (2) + 192 289 3.3613091217 91.4658712367 A2 A2 (4) + 193 156 3.3615571666 91.4726208803 B1 B1 (2) + 194 70 3.4319454132 93.3879824454 A1 A1 (1) + 195 232 3.4483305380 93.8338443593 B2 B2 (3) + 196 290 3.4894786740 94.9535420655 A2 A2 (4) + 197 71 3.5374532170 96.2589957476 A1 A1 (1) + 198 157 3.5616413830 96.9171892049 B1 B1 (2) + 199 233 3.5880478273 97.6357450865 B2 B2 (3) + 200 72 3.6034535680 98.0549566032 A1 A1 (1) + 201 158 3.6920458790 100.4656759428 B1 B1 (2) + 202 234 3.7395051407 101.7571081095 B2 B2 (3) + 203 73 3.7865332337 103.0368075782 A1 A1 (1) + 204 291 3.8602249078 105.0420599753 A2 A2 (4) + 205 159 3.8620866923 105.0927217075 B1 B1 (2) + 206 235 3.8750711462 105.4460466625 B2 B2 (3) + 207 74 3.9032609019 106.2131289105 A1 A1 (1) + 208 160 3.9541750939 107.5985745113 B1 B1 (2) + 209 75 3.9845976815 108.4264152056 A1 A1 (1) + 210 76 4.0090585808 109.0920301163 A1 A1 (1) + 211 236 4.0495578809 110.1940720976 B2 B2 (3) + 212 292 4.0806628398 111.0404810604 A2 A2 (4) + 213 77 4.0833729908 111.1142280173 A1 A1 (1) + 214 237 4.0841352166 111.1349692376 B2 B2 (3) + 215 161 4.0849082681 111.1560050373 B1 B1 (2) + 216 162 4.5807832590 124.6494495316 B1 B1 (2) + 217 78 4.6017081061 125.2188435705 A1 A1 (1) + 218 238 4.6250041782 125.8527619203 B2 B2 (3) + 219 79 4.6371581217 126.1834875352 A1 A1 (1) + 220 293 4.6387488236 126.2267727362 A2 A2 (4) + 221 239 4.6625609298 126.8747330870 B2 B2 (3) + 222 163 4.6636564060 126.9045425087 B1 B1 (2) + 223 294 4.6742685102 127.1933125464 A2 A2 (4) + 224 80 4.8200985931 131.1615508438 A1 A1 (1) + 225 164 4.8639643809 132.3551996123 B1 B1 (2) + 226 81 4.9180354514 133.8265482428 A1 A1 (1) + 227 240 4.9413619733 134.4612951748 B2 B2 (3) + 228 82 5.0090309058 136.3026604396 A1 A1 (1) + 229 241 5.0710530377 137.9903684501 B2 B2 (3) + 230 83 5.1331702382 139.6806634085 A1 A1 (1) + 231 165 5.2622628998 143.1934533183 B1 B1 (2) + 232 166 5.5037734488 149.7652894629 B1 B1 (2) + 233 295 5.5091187473 149.9107424293 A2 A2 (4) + 234 242 5.5093454315 149.9169108195 B2 B2 (3) + 235 84 5.5099633748 149.9337259115 A1 A1 (1) + 236 167 5.5141099874 150.0465609770 B1 B1 (2) + 237 243 5.5365146528 150.6562229160 B2 B2 (3) + 238 85 5.5367294992 150.6620691837 A1 A1 (1) + 239 296 5.5371771278 150.6742497780 A2 A2 (4) + 240 168 5.5460933141 150.9168715408 B1 B1 (2) + 241 86 5.6264082677 153.1023525383 A1 A1 (1) + 242 297 5.7597079432 156.7296211154 A2 A2 (4) + 243 244 5.8438584082 159.0194716800 B2 B2 (3) + 244 169 5.8947479720 160.4042471122 B1 B1 (2) + 245 298 5.9003438452 160.5565185645 A2 A2 (4) + 246 87 5.9093467961 160.8015013114 A1 A1 (1) + 247 299 5.9226398982 161.1632250108 A2 A2 (4) + 248 245 5.9251562634 161.2316987878 B2 B2 (3) + 249 88 5.9318303700 161.4133104614 A1 A1 (1) + 250 170 5.9382101604 161.5869133836 B1 B1 (2) + 251 246 6.0172577353 163.7379072509 B2 B2 (3) + 252 89 6.3343415785 172.3661972797 A1 A1 (1) + 253 300 6.7105027300 182.6020625931 A2 A2 (4) + 254 171 6.7335620520 183.2295386456 B1 B1 (2) + 255 90 6.7407378382 183.4248017149 A1 A1 (1) + 256 172 6.7415875424 183.4479233404 B1 B1 (2) + 257 247 6.7424674012 183.4718655165 B2 B2 (3) + 258 301 6.7434271497 183.4979816007 A2 A2 (4) + 259 302 6.7671685271 184.1440173233 A2 A2 (4) + 260 173 6.7706408108 184.2385029671 B1 B1 (2) + 261 91 6.7744287099 184.3415769424 A1 A1 (1) + 262 248 6.7746344382 184.3471750914 B2 B2 (3) + 263 249 6.7886299179 184.7280114577 B2 B2 (3) + 264 92 6.7911713265 184.7971666993 A1 A1 (1) + 265 93 6.8075076701 185.2417012096 A1 A1 (1) + 266 174 6.8214811014 185.6219376069 B1 B1 (2) + 267 250 6.8501765547 186.4027805863 B2 B2 (3) + 268 175 6.9260841383 188.4683309488 B1 B1 (2) + 269 94 6.9497870380 189.1133196395 A1 A1 (1) + 270 303 6.9736516935 189.7627099298 A2 A2 (4) + 271 251 7.0089657462 190.7236541572 B2 B2 (3) + 272 95 7.0581666352 192.0624784109 A1 A1 (1) + 273 96 7.2604959317 197.5681384716 A1 A1 (1) + 274 176 7.2656338596 197.7079485978 B1 B1 (2) + 275 304 7.2679629360 197.7713259892 A2 A2 (4) + 276 252 7.2709919799 197.8537504632 B2 B2 (3) + 277 177 7.2961813780 198.5391888320 B1 B1 (2) + 278 305 7.2971443188 198.5653917835 A2 A2 (4) + 279 97 7.2980381534 198.5897142597 A1 A1 (1) + 280 253 7.3108764848 198.9390630172 B2 B2 (3) + 281 98 7.4590191807 202.9702307128 A1 A1 (1) + 282 178 7.4872964301 203.7396937893 B1 B1 (2) + 283 254 7.5046102049 204.2108255522 B2 B2 (3) + 284 99 7.5279918407 204.8470722099 A1 A1 (1) + 285 100 7.9615696113 216.6453231595 A1 A1 (1) + 286 101 8.0101116075 217.9662180291 A1 A1 (1) + 287 255 8.0148867212 218.0961554772 B2 B2 (3) + 288 179 8.2134242061 223.4986350981 B1 B1 (2) + 289 256 9.0181791108 245.3971293541 B2 B2 (3) + 290 306 9.0192027307 245.4249834678 A2 A2 (4) + 291 102 9.0262311651 245.6162368914 A1 A1 (1) + 292 180 9.0757439760 246.9635489703 B1 B1 (2) + 293 307 9.1474650796 248.9151794180 A2 A2 (4) + 294 181 9.1543080494 249.1013860949 B1 B1 (2) + 295 103 9.1860878417 249.9661582065 A1 A1 (1) + 296 257 9.2797246127 252.5141442833 B2 B2 (3) + 297 104 9.4160126920 256.2227314624 A1 A1 (1) + 298 182 9.5986789800 261.1933338578 B1 B1 (2) + 299 308 9.6576953350 262.7992505208 A2 A2 (4) + 300 105 9.7634075785 265.6758269095 A1 A1 (1) + 301 258 9.7896721356 266.3905218409 B2 B2 (3) + 302 259 10.0307395455 272.9502995591 B2 B2 (3) + 303 106 10.1688012411 276.7071492895 A1 A1 (1) + 304 183 10.2549693684 279.0519032399 B1 B1 (2) + 305 107 14.3668487399 390.9418293105 A1 A1 (1) + 306 108 14.4488382117 393.1728762638 A1 A1 (1) + 307 260 14.4985119830 394.5245683001 B2 B2 (3) + 308 184 14.7424538580 401.1625641868 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2260.84/ 652.68 seconds. +--executable xvscf finished with status 0 in 652.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24832324 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52740078 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101962793 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82147361 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5173673 1 147 3.1279002 2 + 2 -1.4877717 1 148 3.1499509 2 + 3 -0.8430055 1 149 3.1648047 2 + 4 -0.7969879 1 150 3.2772765 2 + 5 -0.7093180 1 151 3.3571530 2 + 6 -0.6469339 1 152 3.3615572 2 + 7 -0.6281465 1 153 3.5616414 2 + 8 -0.5971294 1 154 3.6920459 2 + 9 -0.3566196 1 155 3.8620867 2 + 10 -1.5172582 2 156 3.9541751 2 + 11 -0.8198095 2 157 4.0849083 2 + 12 -0.6552890 2 158 4.5807833 2 + 13 -0.6475730 2 159 4.6636564 2 + 14 -0.5982597 2 160 4.8639644 2 + 15 -0.4252174 2 161 5.2622629 2 + 16 -1.4876402 3 162 5.5037734 2 + 17 -0.7954162 3 163 5.5141100 2 + 18 -0.6587516 3 164 5.5460933 2 + 19 -0.6288381 3 165 5.8947480 2 + 20 -0.6102517 3 166 5.9382102 2 + 21 -0.3284136 3 167 6.7335621 2 + 22 -0.6626671 4 168 6.7415875 2 + 23 -0.6198663 4 169 6.7706408 2 + 24 -0.4254191 4 170 6.8214811 2 + 25 0.0080485 1 171 6.9260841 2 + 26 0.0744939 1 172 7.2656339 2 + 27 0.1207320 1 173 7.2961814 2 + 28 0.1529646 1 174 7.4872964 2 + 29 0.2540828 1 175 8.2134242 2 + 30 0.2799999 1 176 9.0757440 2 + 31 0.3555443 1 177 9.1543080 2 + 32 0.3862804 1 178 9.5986790 2 + 33 0.4291871 1 179 10.2549694 2 + 34 0.4677382 1 180 14.7424539 2 + 35 0.5179101 1 181 0.1018449 3 + 36 0.5659309 1 182 0.1277252 3 + 37 0.6021570 1 183 0.1811110 3 + 38 0.6499293 1 184 0.2810407 3 + 39 0.7153827 1 185 0.4218111 3 + 40 0.7637566 1 186 0.4823041 3 + 41 0.7937007 1 187 0.5317117 3 + 42 0.8427924 1 188 0.6556051 3 + 43 0.8836658 1 189 0.6927124 3 + 44 0.9074400 1 190 0.7703975 3 + 45 0.9614044 1 191 0.8247440 3 + 46 1.1080715 1 192 0.8830587 3 + 47 1.1212684 1 193 0.9130240 3 + 48 1.1525362 1 194 0.9306746 3 + 49 1.2744133 1 195 1.0900877 3 + 50 1.3503105 1 196 1.1686496 3 + 51 1.4421691 1 197 1.2825574 3 + 52 1.5082754 1 198 1.4335873 3 + 53 1.6558957 1 199 1.5042884 3 + 54 1.7811403 1 200 1.7687273 3 + 55 1.8377149 1 201 1.8624502 3 + 56 1.8990843 1 202 1.8816898 3 + 57 2.0061442 1 203 2.1385280 3 + 58 2.1891442 1 204 2.2304903 3 + 59 2.2713395 1 205 2.3371559 3 + 60 2.3337047 1 206 2.4013829 3 + 61 2.3957572 1 207 2.4725854 3 + 62 2.4378696 1 208 2.5287334 3 + 63 2.4797532 1 209 2.7802311 3 + 64 2.5213019 1 210 2.8365903 3 + 65 2.6618384 1 211 2.8875665 3 + 66 2.7497557 1 212 2.9245095 3 + 67 2.8038364 1 213 3.0076937 3 + 68 2.8948904 1 214 3.1030773 3 + 69 2.9168831 1 215 3.1542450 3 + 70 3.1194734 1 216 3.2510541 3 + 71 3.1497385 1 217 3.3525458 3 + 72 3.2223247 1 218 3.4483305 3 + 73 3.2964928 1 219 3.5880478 3 + 74 3.3277166 1 220 3.7395051 3 + 75 3.3463251 1 221 3.8750711 3 + 76 3.4319454 1 222 4.0495579 3 + 77 3.5374532 1 223 4.0841352 3 + 78 3.6034536 1 224 4.6250042 3 + 79 3.7865332 1 225 4.6625609 3 + 80 3.9032609 1 226 4.9413620 3 + 81 3.9845977 1 227 5.0710530 3 + 82 4.0090586 1 228 5.5093454 3 + 83 4.0833730 1 229 5.5365147 3 + 84 4.6017081 1 230 5.8438584 3 + 85 4.6371581 1 231 5.9251563 3 + 86 4.8200986 1 232 6.0172577 3 + 87 4.9180355 1 233 6.7424674 3 + 88 5.0090309 1 234 6.7746344 3 + 89 5.1331702 1 235 6.7886299 3 + 90 5.5099634 1 236 6.8501766 3 + 91 5.5367295 1 237 7.0089657 3 + 92 5.6264083 1 238 7.2709920 3 + 93 5.9093468 1 239 7.3108765 3 + 94 5.9318304 1 240 7.5046102 3 + 95 6.3343416 1 241 8.0148867 3 + 96 6.7407378 1 242 9.0181791 3 + 97 6.7744287 1 243 9.2797246 3 + 98 6.7911713 1 244 9.7896721 3 + 99 6.8075077 1 245 10.0307395 3 + 100 6.9497870 1 246 14.4985120 3 + 101 7.0581666 1 247 0.1141481 4 + 102 7.2604959 1 248 0.2199472 4 + 103 7.2980382 1 249 0.4177626 4 + 104 7.4590192 1 250 0.4754591 4 + 105 7.5279918 1 251 0.6150642 4 + 106 7.9615696 1 252 0.8433062 4 + 107 8.0101116 1 253 0.8590934 4 + 108 9.0262312 1 254 0.8955361 4 + 109 9.1860878 1 255 1.0026684 4 + 110 9.4160127 1 256 1.1311800 4 + 111 9.7634076 1 257 1.4611423 4 + 112 10.1688012 1 258 1.7416236 4 + 113 14.3668487 1 259 1.7983551 4 + 114 14.4488382 1 260 1.8755797 4 + 115 0.1024453 2 261 2.2660912 4 + 116 0.1322208 2 262 2.3047134 4 + 117 0.1656206 2 263 2.3936486 4 + 118 0.3868666 2 264 2.4931903 4 + 119 0.4325100 2 265 2.7147669 4 + 120 0.4554594 2 266 2.8822715 4 + 121 0.5505689 2 267 2.9327685 4 + 122 0.5768457 2 268 3.1413769 4 + 123 0.7183698 2 269 3.2007997 4 + 124 0.7380931 2 270 3.2822463 4 + 125 0.8259820 2 271 3.3159369 4 + 126 0.8824704 2 272 3.3613091 4 + 127 0.9289598 2 273 3.4894787 4 + 128 0.9885975 2 274 3.8602249 4 + 129 1.0633759 2 275 4.0806628 4 + 130 1.2250868 2 276 4.6387488 4 + 131 1.2570531 2 277 4.6742685 4 + 132 1.4749049 2 278 5.5091187 4 + 133 1.5114343 2 279 5.5371771 4 + 134 1.7013704 2 280 5.7597079 4 + 135 1.8073654 2 281 5.9003438 4 + 136 1.8602392 2 282 5.9226399 4 + 137 2.1789762 2 283 6.7105027 4 + 138 2.2618731 2 284 6.7434271 4 + 139 2.3373398 2 285 6.7671685 4 + 140 2.3682586 2 286 6.9736517 4 + 141 2.4582591 2 287 7.2679629 4 + 142 2.4969532 2 288 7.2971443 4 + 143 2.6725167 2 289 9.0192027 4 + 144 2.7958752 2 290 9.1474651 4 + 145 2.9099012 2 291 9.6576953 4 + 146 2.9375038 2 +------------------------------------------------------------------------ + -1.5173672656450461 -1.4877716665624336 -0.84300547769159329 -0.79698786842835190 -0.70931799276383622 -0.64693394371334578 -0.62814647338543117 -0.59712940096060962 -0.35661956166534520 -1.5172581939221095 -0.81980953264127399 -0.65528901846647591 -0.64757296966245725 -0.59825967246659750 -0.42521735954496775 -1.4876402252252194 -0.79541620953609837 -0.65875164100887718 -0.62883808537666031 -0.61025172081056900 -0.32841363370048710 -0.66266705894352873 -0.61986629775400970 -0.42541912742401267 8.0484613521840109E-003 7.4493904045285955E-002 0.12073195413800601 0.15296460916335142 0.25408279814585494 0.27999990163249311 0.35554434612579366 0.38628038631702960 0.42918709616993567 0.46773815297748694 0.51791010846796803 0.56593085703014923 0.60215696791955442 0.64992932178905760 0.71538272690792515 0.76375660640857046 0.79370071446238466 0.84279243751224786 0.88366583318738301 0.90743998238161050 0.96140438727493627 1.1080714795189794 1.1212683583301488 1.1525361847927820 1.2744133249119043 1.3503104619241042 1.4421690614846989 1.5082754215513479 1.6558956743129893 1.7811403185732084 1.8377148680129620 1.8990843191279363 2.0061442495876283 2.1891442412540663 2.2713394769771735 2.3337046922467763 2.3957572287154152 2.4378695914294184 2.4797532064491841 2.5213019273257662 2.6618383693675014 2.7497557344502410 2.8038363779046702 2.8948903735304810 2.9168831383886253 3.1194734256388204 3.1497384508297457 3.2223247260734622 3.2964927804905169 3.3277165752638522 3.3463251279447630 3.4319454131602258 3.5374532170102335 3.6034535680097490 3.7865332336673125 3.9032609018503748 3.9845976814824366 4.0090585808399473 4.0833729907798606 4.6017081061194229 4.6371581216711801 4.8200985931419291 4.9180354513980893 5.0090309057790527 5.1331702381761923 5.5099633747966248 5.5367294991571416 5.6264082677365819 5.9093467960700146 5.9318303699856241 6.3343415785229649 6.7407378382258507 6.7744287099495804 6.7911713264564186 6.8075076701034263 6.9497870380042297 7.0581666351792229 7.2604959317005848 7.2980381533879282 7.4590191806581476 7.5279918407190918 7.9615696113213170 8.0101116075218819 9.0262311651308149 9.1860878416982956 9.4160126920419067 9.7634075785156416 10.168801241082392 14.366848739871507 14.448838211723022 0.10244525420806894 0.13222083315719693 0.16562060896473929 0.38686662791481308 0.43251001521493587 0.45545938967267946 0.55056885345737006 0.57684565312199942 0.71836978783540495 0.73809314323374386 0.82598203276545956 0.88247040917289754 0.92895982714297487 0.98859748408702552 1.0633758645755376 1.2250867665770342 1.2570531302470092 1.4749049136665158 1.5114342819434907 1.7013704104635656 1.8073654297503661 1.8602392278937214 2.1789761643104169 2.2618730611516078 2.3373398344115688 2.3682585871637505 2.4582590695463709 2.4969531938676628 2.6725166823799462 2.7958751847491041 2.9099011584735779 2.9375038481538742 3.1279001609579153 3.1499508970843362 3.1648047218330828 3.2772765376872717 3.3571530452824709 3.3615571665606891 3.5616413829552056 3.6920458789611383 3.8620866922722739 3.9541750939165183 4.0849082681087223 4.5807832589507216 4.6636564059709054 4.8639643808889899 5.2622628998099366 5.5037734488328169 5.5141099874021666 5.5460933140510971 5.8947479719901148 5.9382101603717032 6.7335620520336192 6.7415875423798921 6.7706408108273282 6.8214811014318144 6.9260841383315155 7.2656338596092676 7.2961813779743121 7.4872964301164453 8.2134242060675753 9.0757439759688765 9.1543080494347446 9.5986789799829086 10.254969368441262 14.742453857999291 0.10184490939895324 0.12772515733468831 0.18111103938425380 0.28104067133190164 0.42181110032788371 0.48230406936386139 0.53171166683858706 0.65560506448012479 0.69271235737252812 0.77039754836724739 0.82474404059690132 0.88305874474023827 0.91302404345115173 0.93067459154682664 1.0900877394427517 1.1686496116822489 1.2825574317929807 1.4335872774588425 1.5042883820395228 1.7687272842886002 1.8624502472145053 1.8816897723020560 2.1385279872473744 2.2304903303995034 2.3371559077492381 2.4013828846208209 2.4725854340043703 2.5287333950622712 2.7802310651620679 2.8365903072423446 2.8875665254068319 2.9245094501941926 3.0076937476173047 3.1030772771338988 3.1542449515664717 3.2510541055741498 3.3525457794018148 3.4483305379956253 3.5880478273115473 3.7395051406853881 3.8750711462376422 4.0495578808974555 4.0841352166443698 4.6250041782251952 4.6625609298133392 4.9413619733426595 5.0710530376821765 5.5093454314978034 5.5365146527627651 5.8438584081671960 5.9251562633813126 6.0172577352631125 6.7424674012147232 6.7746344381520913 6.7886299179368601 6.8501765546528173 7.0089657461971422 7.2709919798922247 7.3108764847739103 7.5046102048656431 8.0148867211658938 9.0181791108100153 9.2797246127257758 9.7896721355562555 10.030739545534036 14.498511983042896 0.11414807896871032 0.21994715871811177 0.41776257311571596 0.47545910841886091 0.61506416587002277 0.84330623765356783 0.85909338127927026 0.89553614290511752 1.0026684166360635 1.1311800207381972 1.4611422577174160 1.7416236049930292 1.7983550913651898 1.8755797063950927 2.2660911739511174 2.3047133561122397 2.3936485683197652 2.4931902772425265 2.7147668804870317 2.8822714921416721 2.9327685347984103 3.1413768973522083 3.2007997413009290 3.2822463459100684 3.3159368979787978 3.3613091217086670 3.4894786740425507 3.8602249077619053 4.0806628398173661 4.6387488236334953 4.6742685102303989 5.5091187473151901 5.5371771277899464 5.7597079432351128 5.9003438452328743 5.9226398982267829 6.7105027300114113 6.7434271497101026 6.7671685270995789 6.9736516934984634 7.2679629360251816 7.2971443187812985 9.0192027307138147 9.1474650795586765 9.6576953349913310 + @CHECKOUT-I, Total execution time (CPU/WALL): 597.52/ 123.96 seconds. +--executable xvtran finished with status 0 in 124.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328095221751 a.u. + E2(AA) = -0.321592709175 a.u. + E2(AB) = -1.497178148240 a.u. + E2(TOT) = -2.140363566590 a.u. + Total MP2 energy = -1715.468458788341 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09145 [ 21 21 183 183]-0.06857 [ 21 24 183 247] 0.06738 +[ 24 21 247 183] 0.06738 [ 15 24 116 247] 0.06656 [ 24 15 247 116] 0.06656 +[ 15 15 116 116]-0.06274 [ 21 15 183 116]-0.05441 [ 15 21 116 183]-0.05441 +[ 24 9 247 28] 0.05014 [ 9 24 28 247] 0.05014 [ 21 9 183 28]-0.04876 +[ 9 21 28 183]-0.04876 [ 9 9 28 28]-0.04416 [ 15 9 116 28]-0.04161 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7240778752. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 39.13/ 27.24 seconds. +--executable xintprc finished with status 0 in 27.50 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.140363566590 a.u. + The total correlation energy is -1.680826514690 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13117457E+00. + Largest element of DIIS residual : 0.13117457E+00. + The total correlation energy is -2.095376680404 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17147431E+00. + Largest element of DIIS residual : 0.36882855E-01. + The total correlation energy is -1.920328406290 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.48465484E-01. + Largest element of DIIS residual : 0.14534090E-01. + The total correlation energy is -1.917071533195 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15956733E-01. + Largest element of DIIS residual : -0.89592733E-02. + The total correlation energy is -1.941280677097 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.49982172E-02. + Largest element of DIIS residual : -0.46233982E-02. + The total correlation energy is -1.942472339133 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.36651010E-02. + Largest element of DIIS residual : -0.23968914E-02. + The total correlation energy is -1.941633567250 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.39413952E-02. + Largest element of DIIS residual : -0.22830003E-02. + The total correlation energy is -1.942495004255 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.81591800E-03. + Largest element of DIIS residual : -0.76225777E-03. + The total correlation energy is -1.942689904860 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.14286355E-02. + Largest element of DIIS residual : -0.66381896E-03. + The total correlation energy is -1.942397251673 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.97456384E-03. + Largest element of DIIS residual : -0.53949391E-03. + The total correlation energy is -1.942465834768 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.59324468E-03. + Largest element of DIIS residual : -0.34415929E-03. + The total correlation energy is -1.942475558124 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.49725027E-03. + Largest element of DIIS residual : -0.19984175E-03. + The total correlation energy is -1.942405538375 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.32126441E-03. + Largest element of DIIS residual : -0.19025413E-03. + The total correlation energy is -1.942474969747 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.76689039E-04. + Largest element of DIIS residual : -0.61247163E-04. + The total correlation energy is -1.942444535361 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.16641527E-03. + Largest element of DIIS residual : 0.60081107E-04. + The total correlation energy is -1.942428791121 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.47742049E-04. + Largest element of DIIS residual : 0.54426500E-04. + The total correlation energy is -1.942455961508 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.44729838E-04. + Largest element of DIIS residual : 0.43153436E-04. + The total correlation energy is -1.942455528470 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.36040837E-04. + Largest element of DIIS residual : 0.37048751E-04. + The total correlation energy is -1.942451919138 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.28576251E-04. + Largest element of DIIS residual : 0.14966476E-04. + The total correlation energy is -1.942460111840 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.17025184E-04. + Largest element of DIIS residual : 0.16980849E-04. + The total correlation energy is -1.942452195117 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.12689496E-04. + Largest element of DIIS residual : -0.65392109E-05. + The total correlation energy is -1.942453075536 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.74222516E-05. + Largest element of DIIS residual : 0.24462599E-05. + The total correlation energy is -1.942455348356 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.45823889E-05. + Largest element of DIIS residual : -0.28461031E-05. + The total correlation energy is -1.942453859472 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.33415020E-05. + Largest element of DIIS residual : 0.12761877E-05. + The total correlation energy is -1.942452989792 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.35979553E-05. + Largest element of DIIS residual : 0.10031606E-05. + The total correlation energy is -1.942453036550 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.25097521E-05. + Largest element of DIIS residual : 0.19817800E-05. + The total correlation energy is -1.942452376457 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.67955435E-06. + Largest element of DIIS residual : 0.47519014E-06. + The total correlation energy is -1.942452613528 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.12710654E-05. + Largest element of DIIS residual : 0.62655527E-06. + The total correlation energy is -1.942452863627 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.68760064E-06. + Largest element of DIIS residual : 0.33298193E-06. + The total correlation energy is -1.942452675547 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.29260257E-06. + Largest element of DIIS residual : -0.24221394E-06. + The total correlation energy is -1.942452646922 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.30544301E-06. + Largest element of DIIS residual : -0.16520626E-06. + The total correlation energy is -1.942452713065 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.14381543E-06. + Largest element of DIIS residual : -0.64552935E-07. + The total correlation energy is -1.942452738395 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.97306019E-07. + Largest element of DIIS residual : -0.68139800E-07. + The total correlation energy is -1.942452741721 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.77864977E-07. + Largest element of DIIS residual : -0.26351098E-07. + The total correlation energy is -1.942452762776 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.24530948E-07. + Largest element of DIIS residual : -0.24331637E-07. + The total correlation energy is -1.942452749951 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.19849221E-07. + Largest element of DIIS residual : -0.12519074E-07. + The total correlation energy is -1.942452756438 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : 0.15564042E-07. + Largest element of DIIS residual : 0.10334998E-07. + The total correlation energy is -1.942452759055 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : -0.84979210E-08. + Largest element of DIIS residual : 0.46674988E-08. + Amplitude equations converged in 38iterations. + The total correlation energy is -1.942452758482 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.10826 [ 8 32 ] 0.10389 [ 8 29 ]-0.10212 +[ 9 25 ]-0.07375 [ 24 247 ]-0.06607 [ 21 183 ] 0.05336 +[ 9 28 ] 0.05244 [ 22 247 ]-0.05114 [ 12 116 ]-0.04477 +[ 18 182 ]-0.04053 [ 9 29 ]-0.04016 [ 7 28 ] 0.04009 +[ 19 183 ]-0.03983 [ 23 248 ]-0.03752 [ 9 26 ] 0.03432 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2957485462. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06530 [ 15 15 116 116]-0.04934 [ 21 21 183 183]-0.04500 +[ 24 15 247 116] 0.04084 [ 15 24 116 247] 0.04084 [ 24 21 247 183] 0.03688 +[ 21 24 183 247] 0.03688 [ 9 9 28 28]-0.03349 [ 9 9 25 25]-0.03235 +[ 21 15 183 116]-0.03138 [ 15 21 116 183]-0.03138 [ 21 9 183 28]-0.03027 +[ 9 21 28 183]-0.03027 [ 9 9 28 25] 0.02990 [ 9 9 25 28] 0.02990 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6923532877. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.140363566590 -1715.468458788341 DIIS + 1 -1.680826514690 -1715.008921736441 DIIS + 2 -2.095376680404 -1715.423471902155 DIIS + 3 -1.920328406290 -1715.248423628041 DIIS + 4 -1.917071533195 -1715.245166754946 DIIS + 5 -1.941280677097 -1715.269375898848 DIIS + 6 -1.942472339133 -1715.270567560884 DIIS + 7 -1.941633567250 -1715.269728789001 DIIS + 8 -1.942495004255 -1715.270590226006 DIIS + 9 -1.942689904860 -1715.270785126611 DIIS + 10 -1.942397251673 -1715.270492473425 DIIS + 11 -1.942465834768 -1715.270561056519 DIIS + 12 -1.942475558124 -1715.270570779875 DIIS + 13 -1.942405538375 -1715.270500760126 DIIS + 14 -1.942474969747 -1715.270570191498 DIIS + 15 -1.942444535361 -1715.270539757112 DIIS + 16 -1.942428791121 -1715.270524012872 DIIS + 17 -1.942455961508 -1715.270551183258 DIIS + 18 -1.942455528470 -1715.270550750221 DIIS + 19 -1.942451919138 -1715.270547140889 DIIS + 20 -1.942460111840 -1715.270555333591 DIIS + 21 -1.942452195117 -1715.270547416868 DIIS + 22 -1.942453075536 -1715.270548297286 DIIS + 23 -1.942455348356 -1715.270550570108 DIIS + 24 -1.942453859472 -1715.270549081223 DIIS + 25 -1.942452989792 -1715.270548211543 DIIS + 26 -1.942453036550 -1715.270548258301 DIIS + 27 -1.942452376457 -1715.270547598208 DIIS + 28 -1.942452613528 -1715.270547835279 DIIS + 29 -1.942452863627 -1715.270548085378 DIIS + 30 -1.942452675547 -1715.270547897298 DIIS + 31 -1.942452646922 -1715.270547868673 DIIS + 32 -1.942452713065 -1715.270547934816 DIIS + 33 -1.942452738395 -1715.270547960147 DIIS + 34 -1.942452741721 -1715.270547963472 DIIS + 35 -1.942452762776 -1715.270547984527 DIIS + 36 -1.942452749951 -1715.270547971702 DIIS + 37 -1.942452756438 -1715.270547978189 DIIS + 38 -1.942452758482 -1715.270547980233 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.270547980233 + E(CCSD + T(CCSD)) = -1715.446711233669 + E(CCSD(T)) = -1715.408545557887 + @CHECKOUT-I, Total execution time (CPU/WALL): 158978.55/ 5256.88 seconds. +--executable xvcc finished with status 0 in 5256.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.10067274E+00. + Largest element of DIIS residual : -0.10067274E+00. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11016456E+00. + Largest element of DIIS residual : -0.11781937E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.20655226E-01. + Largest element of DIIS residual : 0.12221669E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.94114226E-02. + Largest element of DIIS residual : 0.62727513E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.87747013E-02. + Largest element of DIIS residual : 0.72584431E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.56497572E-02. + Largest element of DIIS residual : 0.39380726E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.50545436E-02. + Largest element of DIIS residual : 0.29711977E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.25557025E-02. + Largest element of DIIS residual : 0.13827819E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15468660E-02. + Largest element of DIIS residual : 0.68561591E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.64670193E-03. + Largest element of DIIS residual : -0.35650363E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.32722496E-03. + Largest element of DIIS residual : -0.26427044E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.21937704E-03. + Largest element of DIIS residual : -0.18713007E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14953433E-03. + Largest element of DIIS residual : -0.13336924E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.10839662E-03. + Largest element of DIIS residual : 0.81491067E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.73617275E-04. + Largest element of DIIS residual : 0.66824349E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.72938274E-04. + Largest element of DIIS residual : 0.74849145E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.54951871E-04. + Largest element of DIIS residual : 0.40783713E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58353106E-04. + Largest element of DIIS residual : 0.40373154E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.39972506E-04. + Largest element of DIIS residual : 0.21495223E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.28696602E-04. + Largest element of DIIS residual : 0.10246618E-04. + Convergence information after 21 iterations: + Largest element of residual vector : 0.15473849E-04. + Largest element of DIIS residual : 0.67437407E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.48357091E-05. + Largest element of DIIS residual : 0.32587441E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.43924831E-05. + Largest element of DIIS residual : 0.27356354E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15141588E-05. + Largest element of DIIS residual : 0.16350612E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.22824830E-05. + Largest element of DIIS residual : 0.13516663E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.13810695E-05. + Largest element of DIIS residual : 0.10346502E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.12594396E-05. + Largest element of DIIS residual : 0.57814235E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.79270769E-06. + Largest element of DIIS residual : 0.28395171E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.31830307E-06. + Largest element of DIIS residual : -0.17667800E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.14652681E-06. + Largest element of DIIS residual : -0.84737558E-07. + Convergence information after 31 iterations: + Largest element of residual vector : -0.67031227E-07. + Largest element of DIIS residual : -0.60387764E-07. + Convergence information after 32 iterations: + Largest element of residual vector : -0.52394554E-07. + Largest element of DIIS residual : -0.33632703E-07. + Convergence information after 33 iterations: + Largest element of residual vector : -0.28196999E-07. + Largest element of DIIS residual : -0.22984609E-07. + Convergence information after 34 iterations: + Largest element of residual vector : -0.20071509E-07. + Largest element of DIIS residual : -0.16175149E-07. + Convergence information after 35 iterations: + Largest element of residual vector : -0.14518223E-07. + Largest element of DIIS residual : 0.13135441E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.13585765E-07. + Largest element of DIIS residual : 0.87360311E-08. + Amplitude equations converged in 36 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9342.42/ 453.01 seconds. +--executable xlambda finished with status 0 in 453.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.20 seconds. +--executable xprepfc2f finished with status 0 in 0.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.023 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328095221751028 0.0000000000D+00 + + + calling reload -8931256154685 -8931256154993 -8931256046907 -8931255952043 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000313 + E(SCF)= -1713.328095221751028 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3055587906 -7110.4857448021 A1 A1 (1) + 2 2 -31.8761424817 -867.3939343826 A1 A1 (1) + 3 109 -27.3668823806 -744.6907289214 B1 B1 (2) + 4 185 -27.3557000027 -744.3864409497 B2 B2 (3) + 5 3 -27.3432811452 -744.0485066550 A1 A1 (1) + 6 110 -20.6768945214 -562.6469043442 E B1 (2) + 7 4 -20.6768941713 -562.6468948160 E A1 (1) + 8 186 -20.6444980450 -561.7653514038 E B2 (3) + 9 5 -20.6444979624 -561.7653491545 E A1 (1) + 10 111 -11.3960107128 -310.1012167369 E B1 (2) + 11 6 -11.3960096432 -310.1011876301 E A1 (1) + 12 187 -11.3735539564 -309.4901373272 E B2 (3) + 13 7 -11.3735530867 -309.4901136631 E A1 (1) + 14 8 -4.0773739728 -110.9509864394 A1 A1 (1) + 15 112 -2.6714228059 -72.6931101940 B1 B1 (2) + 16 188 -2.6643857307 -72.5016216432 B2 B2 (3) + 17 9 -2.6459805263 -72.0007905702 A1 A1 (1) + 18 10 -1.5173672656 -41.2896624241 A1 A1 (1) + 19 113 -1.5172581939 -41.2866944316 B1 B1 (2) + 20 11 -1.4877716666 -40.4843252305 A1 A1 (1) + 21 189 -1.4876402252 -40.4807485299 B2 B2 (3) + 22 12 -0.8430054777 -22.9393452618 A1 A1 (1) + 23 114 -0.8198095326 -22.3081515077 B1 B1 (2) + 24 13 -0.7969878684 -21.6871424530 A1 A1 (1) + 25 190 -0.7954162095 -21.6443754403 B2 B2 (3) + 26 14 -0.7093179928 -19.3015238536 A1 A1 (1) + 27 261 -0.6626670589 -18.0320874075 A2 A2 (4) + 28 191 -0.6587516410 -17.9255434689 B2 B2 (3) + 29 115 -0.6552890185 -17.8313207193 B1 B1 (2) + 30 116 -0.6475729697 -17.6213563570 B1 B1 (2) + 31 15 -0.6469339437 -17.6039675769 A1 A1 (1) + 32 192 -0.6288380854 -17.1115542377 B2 B2 (3) + 33 16 -0.6281464734 -17.0927345186 A1 A1 (1) + 34 262 -0.6198662978 -16.8674194849 A2 A2 (4) + 35 193 -0.6102517208 -16.6057935455 B2 B2 (3) + 36 117 -0.5982596725 -16.2794733202 B1 B1 (2) + 37 17 -0.5971294010 -16.2487170690 A1 A1 (1) + 38 263 -0.4254191274 -11.5762429820 A2 A2 (4) + 39 118 -0.4252173595 -11.5707525989 B1 B1 (2) + 40 18 -0.3566195617 -9.7041116204 A1 A1 (1) + 41 194 -0.3284136337 -8.9365893004 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0080484614 0.2190097676 A1 A1 (1) + 43 20 0.0744939040 2.0270821839 A1 A1 (1) + 44 195 0.1018449094 2.7713408770 B2 B2 (3) + 45 119 0.1024452542 2.7876770898 B1 B1 (2) + 46 264 0.1141480790 3.1061271412 A2 A2 (4) + 47 21 0.1207319541 3.2852834927 A1 A1 (1) + 48 196 0.1277251573 3.4755782261 B2 B2 (3) + 49 120 0.1322208332 3.5979117845 B1 B1 (2) + 50 22 0.1529646092 4.1623786266 A1 A1 (1) + 51 121 0.1656206090 4.5067658895 B1 B1 (2) + 52 197 0.1811110394 4.9282819307 B2 B2 (3) + 53 265 0.2199471587 5.9850664636 A2 A2 (4) + 54 23 0.2540827981 6.9139444357 A1 A1 (1) + 55 24 0.2799999016 7.6191846753 A1 A1 (1) + 56 198 0.2810406713 7.6475054586 B2 B2 (3) + 57 25 0.3555443461 9.6748535181 A1 A1 (1) + 58 26 0.3862803863 10.5112236920 A1 A1 (1) + 59 122 0.3868666279 10.5271761369 B1 B1 (2) + 60 266 0.4177625731 11.3678975472 A2 A2 (4) + 61 199 0.4218111003 11.4780635734 B2 B2 (3) + 62 27 0.4291870962 11.6787746242 A1 A1 (1) + 63 123 0.4325100152 11.7691958484 B1 B1 (2) + 64 124 0.4554593897 12.3936800755 B1 B1 (2) + 65 28 0.4677381530 12.7278022115 A1 A1 (1) + 66 267 0.4754591084 12.9379000902 A2 A2 (4) + 67 200 0.4823040694 13.1241609468 B2 B2 (3) + 68 29 0.5179101085 14.0930505283 A1 A1 (1) + 69 201 0.5317116668 14.4686100246 B2 B2 (3) + 70 125 0.5505688535 14.9817401595 B1 B1 (2) + 71 30 0.5659308570 15.3997615285 A1 A1 (1) + 72 126 0.5768456531 15.6967682297 B1 B1 (2) + 73 31 0.6021569679 16.3855241210 A1 A1 (1) + 74 268 0.6150641659 16.7367468331 A2 A2 (4) + 75 32 0.6499293218 17.6854759581 A1 A1 (1) + 76 202 0.6556050645 17.8399207686 B2 B2 (3) + 77 203 0.6927123574 18.8496615424 B2 B2 (3) + 78 33 0.7153827269 19.4665536596 A1 A1 (1) + 79 127 0.7183697878 19.5478357198 B1 B1 (2) + 80 128 0.7380931432 20.0845355054 B1 B1 (2) + 81 34 0.7637566064 20.7828738413 A1 A1 (1) + 82 204 0.7703975484 20.9635830590 B2 B2 (3) + 83 35 0.7937007145 21.5976944461 A1 A1 (1) + 84 205 0.8247440406 22.4424262955 B2 B2 (3) + 85 129 0.8259820328 22.4761137751 B1 B1 (2) + 86 36 0.8427924375 22.9335481438 A1 A1 (1) + 87 269 0.8433062377 22.9475293564 A2 A2 (4) + 88 270 0.8590933813 23.3771193744 A2 A2 (4) + 89 130 0.8824704092 24.0132406432 B1 B1 (2) + 90 206 0.8830587447 24.0292500678 B2 B2 (3) + 91 37 0.8836658332 24.0457697843 A1 A1 (1) + 92 271 0.8955361429 24.3687773331 A2 A2 (4) + 93 38 0.9074399824 24.6926972731 A1 A1 (1) + 94 207 0.9130240435 24.8446472998 B2 B2 (3) + 95 131 0.9289598271 25.2782820196 B1 B1 (2) + 96 208 0.9306745915 25.3249431312 B2 B2 (3) + 97 39 0.9614043873 26.1611433846 A1 A1 (1) + 98 132 0.9885974841 26.9011051678 B1 B1 (2) + 99 272 1.0026684166 27.2839947082 A2 A2 (4) + 100 133 1.0633758646 28.9359283493 B1 B1 (2) + 101 209 1.0900877394 29.6627954176 B2 B2 (3) + 102 40 1.1080714795 30.1521578638 A1 A1 (1) + 103 41 1.1212683583 30.5112631928 A1 A1 (1) + 104 273 1.1311800207 30.7809732387 A2 A2 (4) + 105 42 1.1525361848 31.3621040068 A1 A1 (1) + 106 210 1.1686496117 31.8005726437 B2 B2 (3) + 107 134 1.2250867666 33.3363057036 B1 B1 (2) + 108 135 1.2570531302 34.2061546813 B1 B1 (2) + 109 43 1.2744133249 34.6785495942 A1 A1 (1) + 110 211 1.2825574318 34.9001620090 B2 B2 (3) + 111 44 1.3503104619 36.7438156884 A1 A1 (1) + 112 212 1.4335872775 39.0098930443 B2 B2 (3) + 113 45 1.4421690615 39.2434152597 A1 A1 (1) + 114 274 1.4611422577 39.7597021767 A2 A2 (4) + 115 136 1.4749049137 40.1342030843 B1 B1 (2) + 116 213 1.5042883820 40.9337679078 B2 B2 (3) + 117 46 1.5082754216 41.0422607686 A1 A1 (1) + 118 137 1.5114342819 41.1282177299 B1 B1 (2) + 119 47 1.6558956743 45.0592120641 A1 A1 (1) + 120 138 1.7013704105 46.2966425445 B1 B1 (2) + 121 275 1.7416236050 47.3919876540 A2 A2 (4) + 122 214 1.7687272843 48.1295162628 B2 B2 (3) + 123 48 1.7811403186 48.4672920979 A1 A1 (1) + 124 276 1.7983550914 48.9357298805 A2 A2 (4) + 125 139 1.8073654298 49.1809136528 B1 B1 (2) + 126 49 1.8377148680 50.0067638534 A1 A1 (1) + 127 140 1.8602392279 50.6196828459 B1 B1 (2) + 128 215 1.8624502472 50.6798477404 B2 B2 (3) + 129 277 1.8755797064 51.0371184880 A2 A2 (4) + 130 216 1.8816897723 51.2033818340 B2 B2 (3) + 131 50 1.8990843191 51.6767115167 A1 A1 (1) + 132 51 2.0061442496 54.5899603312 A1 A1 (1) + 133 217 2.1385279872 58.1923049726 B2 B2 (3) + 134 141 2.1789761643 59.2929558265 B1 B1 (2) + 135 52 2.1891442413 59.5696432667 A1 A1 (1) + 136 218 2.2304903304 60.6947275505 B2 B2 (3) + 137 142 2.2618730612 61.5486950691 B1 B1 (2) + 138 278 2.2660911740 61.6634757537 A2 A2 (4) + 139 53 2.2713394770 61.8062893396 A1 A1 (1) + 140 279 2.3047133561 62.7144387603 A2 A2 (4) + 141 54 2.3337046922 63.5033331231 A1 A1 (1) + 142 219 2.3371559077 63.5972454713 B2 B2 (3) + 143 143 2.3373398344 63.6022503703 B1 B1 (2) + 144 144 2.3682585872 64.4435924057 B1 B1 (2) + 145 280 2.3936485683 65.1344889174 A2 A2 (4) + 146 55 2.3957572287 65.1918684839 A1 A1 (1) + 147 220 2.4013828846 65.3449503636 B2 B2 (3) + 148 56 2.4378695914 66.3378041316 A1 A1 (1) + 149 145 2.4582590695 66.8926300380 B1 B1 (2) + 150 221 2.4725854340 67.2824702339 B2 B2 (3) + 151 57 2.4797532064 67.4775152381 A1 A1 (1) + 152 281 2.4931902772 67.8431565232 A2 A2 (4) + 153 146 2.4969531939 67.9455506902 B1 B1 (2) + 154 58 2.5213019273 68.6081134116 A1 A1 (1) + 155 222 2.5287333951 68.8103339294 B2 B2 (3) + 156 59 2.6618383694 72.4323044177 A1 A1 (1) + 157 147 2.6725166824 72.7228760871 B1 B1 (2) + 158 282 2.7147668805 73.8725624266 A2 A2 (4) + 159 60 2.7497557345 74.8246575465 A1 A1 (1) + 160 223 2.7802310652 75.6539334547 B2 B2 (3) + 161 148 2.7958751847 76.0796315908 B1 B1 (2) + 162 61 2.8038363779 76.2962666700 A1 A1 (1) + 163 224 2.8365903072 77.1875463991 B2 B2 (3) + 164 283 2.8822714921 78.4305946356 A2 A2 (4) + 165 225 2.8875665254 78.5746798159 B2 B2 (3) + 166 62 2.8948903735 78.7739718551 A1 A1 (1) + 167 149 2.9099011585 79.1824360793 B1 B1 (2) + 168 63 2.9168831384 79.3724254117 A1 A1 (1) + 169 226 2.9245094502 79.5799479062 B2 B2 (3) + 170 284 2.9327685348 79.8046890239 A2 A2 (4) + 171 150 2.9375038482 79.9335434511 B1 B1 (2) + 172 227 3.0076937476 81.8435077162 B2 B2 (3) + 173 228 3.1030772771 84.4390255079 B2 B2 (3) + 174 64 3.1194734256 84.8851873912 A1 A1 (1) + 175 151 3.1279001610 85.1144905167 B1 B1 (2) + 176 285 3.1413768974 85.4812111578 A2 A2 (4) + 177 65 3.1497384508 85.7087405953 A1 A1 (1) + 178 152 3.1499508971 85.7145215517 B1 B1 (2) + 179 229 3.1542449516 85.8313687146 B2 B2 (3) + 180 153 3.1648047218 86.1187146719 B1 B1 (2) + 181 286 3.2007997413 87.0981889472 A2 A2 (4) + 182 66 3.2223247261 87.6839135605 A1 A1 (1) + 183 230 3.2510541056 88.4656797209 B2 B2 (3) + 184 154 3.2772765377 89.1792283748 B1 B1 (2) + 185 287 3.2822463459 89.3144637318 A2 A2 (4) + 186 67 3.2964927805 89.7021289253 A1 A1 (1) + 187 288 3.3159368980 90.2312302611 A2 A2 (4) + 188 68 3.3277165753 90.5517715760 A1 A1 (1) + 189 69 3.3463251279 91.0581360376 A1 A1 (1) + 190 231 3.3525457794 91.2274085694 B2 B2 (3) + 191 155 3.3571530453 91.3527786477 B1 B1 (2) + 192 289 3.3613091217 91.4658712367 A2 A2 (4) + 193 156 3.3615571666 91.4726208803 B1 B1 (2) + 194 70 3.4319454132 93.3879824454 A1 A1 (1) + 195 232 3.4483305380 93.8338443593 B2 B2 (3) + 196 290 3.4894786740 94.9535420655 A2 A2 (4) + 197 71 3.5374532170 96.2589957476 A1 A1 (1) + 198 157 3.5616413830 96.9171892049 B1 B1 (2) + 199 233 3.5880478273 97.6357450865 B2 B2 (3) + 200 72 3.6034535680 98.0549566032 A1 A1 (1) + 201 158 3.6920458790 100.4656759428 B1 B1 (2) + 202 234 3.7395051407 101.7571081095 B2 B2 (3) + 203 73 3.7865332337 103.0368075782 A1 A1 (1) + 204 291 3.8602249078 105.0420599753 A2 A2 (4) + 205 159 3.8620866923 105.0927217075 B1 B1 (2) + 206 235 3.8750711462 105.4460466625 B2 B2 (3) + 207 74 3.9032609019 106.2131289105 A1 A1 (1) + 208 160 3.9541750939 107.5985745113 B1 B1 (2) + 209 75 3.9845976815 108.4264152056 A1 A1 (1) + 210 76 4.0090585808 109.0920301163 A1 A1 (1) + 211 236 4.0495578809 110.1940720976 B2 B2 (3) + 212 292 4.0806628398 111.0404810604 A2 A2 (4) + 213 77 4.0833729908 111.1142280173 A1 A1 (1) + 214 237 4.0841352166 111.1349692376 B2 B2 (3) + 215 161 4.0849082681 111.1560050373 B1 B1 (2) + 216 162 4.5807832590 124.6494495316 B1 B1 (2) + 217 78 4.6017081061 125.2188435705 A1 A1 (1) + 218 238 4.6250041782 125.8527619203 B2 B2 (3) + 219 79 4.6371581217 126.1834875352 A1 A1 (1) + 220 293 4.6387488236 126.2267727362 A2 A2 (4) + 221 239 4.6625609298 126.8747330870 B2 B2 (3) + 222 163 4.6636564060 126.9045425087 B1 B1 (2) + 223 294 4.6742685102 127.1933125464 A2 A2 (4) + 224 80 4.8200985931 131.1615508438 A1 A1 (1) + 225 164 4.8639643809 132.3551996123 B1 B1 (2) + 226 81 4.9180354514 133.8265482428 A1 A1 (1) + 227 240 4.9413619733 134.4612951748 B2 B2 (3) + 228 82 5.0090309058 136.3026604396 A1 A1 (1) + 229 241 5.0710530377 137.9903684501 B2 B2 (3) + 230 83 5.1331702382 139.6806634085 A1 A1 (1) + 231 165 5.2622628998 143.1934533183 B1 B1 (2) + 232 166 5.5037734488 149.7652894629 B1 B1 (2) + 233 295 5.5091187473 149.9107424293 A2 A2 (4) + 234 242 5.5093454315 149.9169108195 B2 B2 (3) + 235 84 5.5099633748 149.9337259115 A1 A1 (1) + 236 167 5.5141099874 150.0465609770 B1 B1 (2) + 237 243 5.5365146528 150.6562229160 B2 B2 (3) + 238 85 5.5367294992 150.6620691837 A1 A1 (1) + 239 296 5.5371771278 150.6742497780 A2 A2 (4) + 240 168 5.5460933141 150.9168715408 B1 B1 (2) + 241 86 5.6264082677 153.1023525383 A1 A1 (1) + 242 297 5.7597079432 156.7296211154 A2 A2 (4) + 243 244 5.8438584082 159.0194716800 B2 B2 (3) + 244 169 5.8947479720 160.4042471122 B1 B1 (2) + 245 298 5.9003438452 160.5565185645 A2 A2 (4) + 246 87 5.9093467961 160.8015013114 A1 A1 (1) + 247 299 5.9226398982 161.1632250108 A2 A2 (4) + 248 245 5.9251562634 161.2316987878 B2 B2 (3) + 249 88 5.9318303700 161.4133104614 A1 A1 (1) + 250 170 5.9382101604 161.5869133836 B1 B1 (2) + 251 246 6.0172577353 163.7379072509 B2 B2 (3) + 252 89 6.3343415785 172.3661972797 A1 A1 (1) + 253 300 6.7105027300 182.6020625931 A2 A2 (4) + 254 171 6.7335620520 183.2295386456 B1 B1 (2) + 255 90 6.7407378382 183.4248017149 A1 A1 (1) + 256 172 6.7415875424 183.4479233404 B1 B1 (2) + 257 247 6.7424674012 183.4718655165 B2 B2 (3) + 258 301 6.7434271497 183.4979816007 A2 A2 (4) + 259 302 6.7671685271 184.1440173233 A2 A2 (4) + 260 173 6.7706408108 184.2385029671 B1 B1 (2) + 261 91 6.7744287099 184.3415769424 A1 A1 (1) + 262 248 6.7746344382 184.3471750914 B2 B2 (3) + 263 249 6.7886299179 184.7280114577 B2 B2 (3) + 264 92 6.7911713265 184.7971666993 A1 A1 (1) + 265 93 6.8075076701 185.2417012096 A1 A1 (1) + 266 174 6.8214811014 185.6219376069 B1 B1 (2) + 267 250 6.8501765547 186.4027805863 B2 B2 (3) + 268 175 6.9260841383 188.4683309488 B1 B1 (2) + 269 94 6.9497870380 189.1133196395 A1 A1 (1) + 270 303 6.9736516935 189.7627099298 A2 A2 (4) + 271 251 7.0089657462 190.7236541572 B2 B2 (3) + 272 95 7.0581666352 192.0624784109 A1 A1 (1) + 273 96 7.2604959317 197.5681384716 A1 A1 (1) + 274 176 7.2656338596 197.7079485978 B1 B1 (2) + 275 304 7.2679629360 197.7713259892 A2 A2 (4) + 276 252 7.2709919799 197.8537504632 B2 B2 (3) + 277 177 7.2961813780 198.5391888320 B1 B1 (2) + 278 305 7.2971443188 198.5653917835 A2 A2 (4) + 279 97 7.2980381534 198.5897142597 A1 A1 (1) + 280 253 7.3108764848 198.9390630172 B2 B2 (3) + 281 98 7.4590191807 202.9702307128 A1 A1 (1) + 282 178 7.4872964301 203.7396937893 B1 B1 (2) + 283 254 7.5046102049 204.2108255522 B2 B2 (3) + 284 99 7.5279918407 204.8470722099 A1 A1 (1) + 285 100 7.9615696113 216.6453231595 A1 A1 (1) + 286 101 8.0101116075 217.9662180291 A1 A1 (1) + 287 255 8.0148867212 218.0961554772 B2 B2 (3) + 288 179 8.2134242061 223.4986350981 B1 B1 (2) + 289 256 9.0181791108 245.3971293541 B2 B2 (3) + 290 306 9.0192027307 245.4249834678 A2 A2 (4) + 291 102 9.0262311651 245.6162368914 A1 A1 (1) + 292 180 9.0757439760 246.9635489703 B1 B1 (2) + 293 307 9.1474650796 248.9151794180 A2 A2 (4) + 294 181 9.1543080494 249.1013860949 B1 B1 (2) + 295 103 9.1860878417 249.9661582065 A1 A1 (1) + 296 257 9.2797246127 252.5141442833 B2 B2 (3) + 297 104 9.4160126920 256.2227314624 A1 A1 (1) + 298 182 9.5986789800 261.1933338578 B1 B1 (2) + 299 308 9.6576953350 262.7992505208 A2 A2 (4) + 300 105 9.7634075785 265.6758269095 A1 A1 (1) + 301 258 9.7896721356 266.3905218409 B2 B2 (3) + 302 259 10.0307395455 272.9502995591 B2 B2 (3) + 303 106 10.1688012411 276.7071492895 A1 A1 (1) + 304 183 10.2549693684 279.0519032399 B1 B1 (2) + 305 107 14.3668487399 390.9418293105 A1 A1 (1) + 306 108 14.4488382117 393.1728762638 A1 A1 (1) + 307 260 14.4985119830 394.5245683001 B2 B2 (3) + 308 184 14.7424538580 401.1625641868 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 21.73/ 3.32 seconds. +--executable xvscf finished with status 0 in 3.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24832324 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52740078 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 101962793 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82147361 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3055588 1 155 2.2618731 2 + 2 -31.8761425 1 156 2.3373398 2 + 3 -27.3432811 1 157 2.3682586 2 + 4 -20.6768942 1 158 2.4582591 2 + 5 -20.6444980 1 159 2.4969532 2 + 6 -11.3960096 1 160 2.6725167 2 + 7 -11.3735531 1 161 2.7958752 2 + 8 -4.0773740 1 162 2.9099012 2 + 9 -2.6459805 1 163 2.9375038 2 + 10 -1.5173673 1 164 3.1279002 2 + 11 -1.4877717 1 165 3.1499509 2 + 12 -0.8430055 1 166 3.1648047 2 + 13 -0.7969879 1 167 3.2772765 2 + 14 -0.7093180 1 168 3.3571530 2 + 15 -0.6469339 1 169 3.3615572 2 + 16 -0.6281465 1 170 3.5616414 2 + 17 -0.5971294 1 171 3.6920459 2 + 18 -0.3566196 1 172 3.8620867 2 + 19 -27.3668824 2 173 3.9541751 2 + 20 -20.6768945 2 174 4.0849083 2 + 21 -11.3960107 2 175 4.5807833 2 + 22 -2.6714228 2 176 4.6636564 2 + 23 -1.5172582 2 177 4.8639644 2 + 24 -0.8198095 2 178 5.2622629 2 + 25 -0.6552890 2 179 5.5037734 2 + 26 -0.6475730 2 180 5.5141100 2 + 27 -0.5982597 2 181 5.5460933 2 + 28 -0.4252174 2 182 5.8947480 2 + 29 -27.3557000 3 183 5.9382102 2 + 30 -20.6444980 3 184 6.7335621 2 + 31 -11.3735540 3 185 6.7415875 2 + 32 -2.6643857 3 186 6.7706408 2 + 33 -1.4876402 3 187 6.8214811 2 + 34 -0.7954162 3 188 6.9260841 2 + 35 -0.6587516 3 189 7.2656339 2 + 36 -0.6288381 3 190 7.2961814 2 + 37 -0.6102517 3 191 7.4872964 2 + 38 -0.3284136 3 192 8.2134242 2 + 39 -0.6626671 4 193 9.0757440 2 + 40 -0.6198663 4 194 9.1543080 2 + 41 -0.4254191 4 195 9.5986790 2 + 42 0.0080485 1 196 10.2549694 2 + 43 0.0744939 1 197 14.7424539 2 + 44 0.1207320 1 198 0.1018449 3 + 45 0.1529646 1 199 0.1277252 3 + 46 0.2540828 1 200 0.1811110 3 + 47 0.2799999 1 201 0.2810407 3 + 48 0.3555443 1 202 0.4218111 3 + 49 0.3862804 1 203 0.4823041 3 + 50 0.4291871 1 204 0.5317117 3 + 51 0.4677382 1 205 0.6556051 3 + 52 0.5179101 1 206 0.6927124 3 + 53 0.5659309 1 207 0.7703975 3 + 54 0.6021570 1 208 0.8247440 3 + 55 0.6499293 1 209 0.8830587 3 + 56 0.7153827 1 210 0.9130240 3 + 57 0.7637566 1 211 0.9306746 3 + 58 0.7937007 1 212 1.0900877 3 + 59 0.8427924 1 213 1.1686496 3 + 60 0.8836658 1 214 1.2825574 3 + 61 0.9074400 1 215 1.4335873 3 + 62 0.9614044 1 216 1.5042884 3 + 63 1.1080715 1 217 1.7687273 3 + 64 1.1212684 1 218 1.8624502 3 + 65 1.1525362 1 219 1.8816898 3 + 66 1.2744133 1 220 2.1385280 3 + 67 1.3503105 1 221 2.2304903 3 + 68 1.4421691 1 222 2.3371559 3 + 69 1.5082754 1 223 2.4013829 3 + 70 1.6558957 1 224 2.4725854 3 + 71 1.7811403 1 225 2.5287334 3 + 72 1.8377149 1 226 2.7802311 3 + 73 1.8990843 1 227 2.8365903 3 + 74 2.0061442 1 228 2.8875665 3 + 75 2.1891442 1 229 2.9245095 3 + 76 2.2713395 1 230 3.0076937 3 + 77 2.3337047 1 231 3.1030773 3 + 78 2.3957572 1 232 3.1542450 3 + 79 2.4378696 1 233 3.2510541 3 + 80 2.4797532 1 234 3.3525458 3 + 81 2.5213019 1 235 3.4483305 3 + 82 2.6618384 1 236 3.5880478 3 + 83 2.7497557 1 237 3.7395051 3 + 84 2.8038364 1 238 3.8750711 3 + 85 2.8948904 1 239 4.0495579 3 + 86 2.9168831 1 240 4.0841352 3 + 87 3.1194734 1 241 4.6250042 3 + 88 3.1497385 1 242 4.6625609 3 + 89 3.2223247 1 243 4.9413620 3 + 90 3.2964928 1 244 5.0710530 3 + 91 3.3277166 1 245 5.5093454 3 + 92 3.3463251 1 246 5.5365147 3 + 93 3.4319454 1 247 5.8438584 3 + 94 3.5374532 1 248 5.9251563 3 + 95 3.6034536 1 249 6.0172577 3 + 96 3.7865332 1 250 6.7424674 3 + 97 3.9032609 1 251 6.7746344 3 + 98 3.9845977 1 252 6.7886299 3 + 99 4.0090586 1 253 6.8501766 3 + 100 4.0833730 1 254 7.0089657 3 + 101 4.6017081 1 255 7.2709920 3 + 102 4.6371581 1 256 7.3108765 3 + 103 4.8200986 1 257 7.5046102 3 + 104 4.9180355 1 258 8.0148867 3 + 105 5.0090309 1 259 9.0181791 3 + 106 5.1331702 1 260 9.2797246 3 + 107 5.5099634 1 261 9.7896721 3 + 108 5.5367295 1 262 10.0307395 3 + 109 5.6264083 1 263 14.4985120 3 + 110 5.9093468 1 264 0.1141481 4 + 111 5.9318304 1 265 0.2199472 4 + 112 6.3343416 1 266 0.4177626 4 + 113 6.7407378 1 267 0.4754591 4 + 114 6.7744287 1 268 0.6150642 4 + 115 6.7911713 1 269 0.8433062 4 + 116 6.8075077 1 270 0.8590934 4 + 117 6.9497870 1 271 0.8955361 4 + 118 7.0581666 1 272 1.0026684 4 + 119 7.2604959 1 273 1.1311800 4 + 120 7.2980382 1 274 1.4611423 4 + 121 7.4590192 1 275 1.7416236 4 + 122 7.5279918 1 276 1.7983551 4 + 123 7.9615696 1 277 1.8755797 4 + 124 8.0101116 1 278 2.2660912 4 + 125 9.0262312 1 279 2.3047134 4 + 126 9.1860878 1 280 2.3936486 4 + 127 9.4160127 1 281 2.4931903 4 + 128 9.7634076 1 282 2.7147669 4 + 129 10.1688012 1 283 2.8822715 4 + 130 14.3668487 1 284 2.9327685 4 + 131 14.4488382 1 285 3.1413769 4 + 132 0.1024453 2 286 3.2007997 4 + 133 0.1322208 2 287 3.2822463 4 + 134 0.1656206 2 288 3.3159369 4 + 135 0.3868666 2 289 3.3613091 4 + 136 0.4325100 2 290 3.4894787 4 + 137 0.4554594 2 291 3.8602249 4 + 138 0.5505689 2 292 4.0806628 4 + 139 0.5768457 2 293 4.6387488 4 + 140 0.7183698 2 294 4.6742685 4 + 141 0.7380931 2 295 5.5091187 4 + 142 0.8259820 2 296 5.5371771 4 + 143 0.8824704 2 297 5.7597079 4 + 144 0.9289598 2 298 5.9003438 4 + 145 0.9885975 2 299 5.9226399 4 + 146 1.0633759 2 300 6.7105027 4 + 147 1.2250868 2 301 6.7434271 4 + 148 1.2570531 2 302 6.7671685 4 + 149 1.4749049 2 303 6.9736517 4 + 150 1.5114343 2 304 7.2679629 4 + 151 1.7013704 2 305 7.2971443 4 + 152 1.8073654 2 306 9.0192027 4 + 153 1.8602392 2 307 9.1474651 4 + 154 2.1789762 2 308 9.6576953 4 +------------------------------------------------------------------------ + -261.30555879059528 -31.876142481702779 -27.343281145161271 -20.676894171282665 -20.644497962366351 -11.396009643159857 -11.373553086723883 -4.0773739728148204 -2.6459805263035534 -1.5173672656450461 -1.4877716665624336 -0.84300547769159329 -0.79698786842835190 -0.70931799276383622 -0.64693394371334578 -0.62814647338543117 -0.59712940096060962 -0.35661956166534520 -27.366882380608526 -20.676894521437386 -11.396010712812942 -2.6714228058676230 -1.5172581939221095 -0.81980953264127399 -0.65528901846647591 -0.64757296966245725 -0.59825967246659750 -0.42521735954496775 -27.355700002732600 -20.644498045026303 -11.373553956364681 -2.6643857306882222 -1.4876402252252194 -0.79541620953609837 -0.65875164100887718 -0.62883808537666031 -0.61025172081056900 -0.32841363370048710 -0.66266705894352873 -0.61986629775400970 -0.42541912742401267 8.0484613521840109E-003 7.4493904045285955E-002 0.12073195413800601 0.15296460916335142 0.25408279814585494 0.27999990163249311 0.35554434612579366 0.38628038631702960 0.42918709616993567 0.46773815297748694 0.51791010846796803 0.56593085703014923 0.60215696791955442 0.64992932178905760 0.71538272690792515 0.76375660640857046 0.79370071446238466 0.84279243751224786 0.88366583318738301 0.90743998238161050 0.96140438727493627 1.1080714795189794 1.1212683583301488 1.1525361847927820 1.2744133249119043 1.3503104619241042 1.4421690614846989 1.5082754215513479 1.6558956743129893 1.7811403185732084 1.8377148680129620 1.8990843191279363 2.0061442495876283 2.1891442412540663 2.2713394769771735 2.3337046922467763 2.3957572287154152 2.4378695914294184 2.4797532064491841 2.5213019273257662 2.6618383693675014 2.7497557344502410 2.8038363779046702 2.8948903735304810 2.9168831383886253 3.1194734256388204 3.1497384508297457 3.2223247260734622 3.2964927804905169 3.3277165752638522 3.3463251279447630 3.4319454131602258 3.5374532170102335 3.6034535680097490 3.7865332336673125 3.9032609018503748 3.9845976814824366 4.0090585808399473 4.0833729907798606 4.6017081061194229 4.6371581216711801 4.8200985931419291 4.9180354513980893 5.0090309057790527 5.1331702381761923 5.5099633747966248 5.5367294991571416 5.6264082677365819 5.9093467960700146 5.9318303699856241 6.3343415785229649 6.7407378382258507 6.7744287099495804 6.7911713264564186 6.8075076701034263 6.9497870380042297 7.0581666351792229 7.2604959317005848 7.2980381533879282 7.4590191806581476 7.5279918407190918 7.9615696113213170 8.0101116075218819 9.0262311651308149 9.1860878416982956 9.4160126920419067 9.7634075785156416 10.168801241082392 14.366848739871507 14.448838211723022 0.10244525420806894 0.13222083315719693 0.16562060896473929 0.38686662791481308 0.43251001521493587 0.45545938967267946 0.55056885345737006 0.57684565312199942 0.71836978783540495 0.73809314323374386 0.82598203276545956 0.88247040917289754 0.92895982714297487 0.98859748408702552 1.0633758645755376 1.2250867665770342 1.2570531302470092 1.4749049136665158 1.5114342819434907 1.7013704104635656 1.8073654297503661 1.8602392278937214 2.1789761643104169 2.2618730611516078 2.3373398344115688 2.3682585871637505 2.4582590695463709 2.4969531938676628 2.6725166823799462 2.7958751847491041 2.9099011584735779 2.9375038481538742 3.1279001609579153 3.1499508970843362 3.1648047218330828 3.2772765376872717 3.3571530452824709 3.3615571665606891 3.5616413829552056 3.6920458789611383 3.8620866922722739 3.9541750939165183 4.0849082681087223 4.5807832589507216 4.6636564059709054 4.8639643808889899 5.2622628998099366 5.5037734488328169 5.5141099874021666 5.5460933140510971 5.8947479719901148 5.9382101603717032 6.7335620520336192 6.7415875423798921 6.7706408108273282 6.8214811014318144 6.9260841383315155 7.2656338596092676 7.2961813779743121 7.4872964301164453 8.2134242060675753 9.0757439759688765 9.1543080494347446 9.5986789799829086 10.254969368441262 14.742453857999291 0.10184490939895324 0.12772515733468831 0.18111103938425380 0.28104067133190164 0.42181110032788371 0.48230406936386139 0.53171166683858706 0.65560506448012479 0.69271235737252812 0.77039754836724739 0.82474404059690132 0.88305874474023827 0.91302404345115173 0.93067459154682664 1.0900877394427517 1.1686496116822489 1.2825574317929807 1.4335872774588425 1.5042883820395228 1.7687272842886002 1.8624502472145053 1.8816897723020560 2.1385279872473744 2.2304903303995034 2.3371559077492381 2.4013828846208209 2.4725854340043703 2.5287333950622712 2.7802310651620679 2.8365903072423446 2.8875665254068319 2.9245094501941926 3.0076937476173047 3.1030772771338988 3.1542449515664717 3.2510541055741498 3.3525457794018148 3.4483305379956253 3.5880478273115473 3.7395051406853881 3.8750711462376422 4.0495578808974555 4.0841352166443698 4.6250041782251952 4.6625609298133392 4.9413619733426595 5.0710530376821765 5.5093454314978034 5.5365146527627651 5.8438584081671960 5.9251562633813126 6.0172577352631125 6.7424674012147232 6.7746344381520913 6.7886299179368601 6.8501765546528173 7.0089657461971422 7.2709919798922247 7.3108764847739103 7.5046102048656431 8.0148867211658938 9.0181791108100153 9.2797246127257758 9.7896721355562555 10.030739545534036 14.498511983042896 0.11414807896871032 0.21994715871811177 0.41776257311571596 0.47545910841886091 0.61506416587002277 0.84330623765356783 0.85909338127927026 0.89553614290511752 1.0026684166360635 1.1311800207381972 1.4611422577174160 1.7416236049930292 1.7983550913651898 1.8755797063950927 2.2660911739511174 2.3047133561122397 2.3936485683197652 2.4931902772425265 2.7147668804870317 2.8822714921416721 2.9327685347984103 3.1413768973522083 3.2007997413009290 3.2822463459100684 3.3159368979787978 3.3613091217086670 3.4894786740425507 3.8602249077619053 4.0806628398173661 4.6387488236334953 4.6742685102303989 5.5091187473151901 5.5371771277899464 5.7597079432351128 5.9003438452328743 5.9226398982267829 6.7105027300114113 6.7434271497101026 6.7671685270995789 6.9736516934984634 7.2679629360251816 7.2971443187812985 9.0192027307138147 9.1474650795586765 9.6576953349913310 + @CHECKOUT-I, Total execution time (CPU/WALL): 663.19/ 135.63 seconds. +--executable xvtran finished with status 0 in 135.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.33/ 34.41 seconds. +--executable xintprc finished with status 0 in 34.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.53/ 6.60 seconds. +--executable xfillfc finished with status 0 in 6.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00141 2.00138 2.00058 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98038 1.98020 1.98018 1.98010 1.96086 1.96072 1.96037 + 1.96003 1.95019 1.93834 1.93757 1.93734 1.93691 1.93652 1.93366 + 1.93114 1.93107 1.93002 1.92778 1.91540 1.89549 1.88722 1.88632 + 1.87590 0.12493 0.11618 0.11387 0.10351 0.08082 0.07796 0.07537 + 0.07144 0.06421 0.02776 0.02660 0.02649 0.02625 0.02370 0.02343 + 0.01823 0.01726 0.01711 0.01465 0.01293 0.01257 0.01223 0.01212 + 0.01191 0.01131 0.00977 0.00974 0.00924 0.00918 0.00895 0.00891 + 0.00873 0.00855 0.00847 0.00827 0.00814 0.00807 0.00805 0.00803 + 0.00788 0.00755 0.00726 0.00700 0.00700 0.00691 0.00677 0.00671 + 0.00630 0.00627 0.00593 0.00557 0.00550 0.00512 0.00477 0.00458 + 0.00434 0.00432 0.00423 0.00414 0.00370 0.00320 0.00315 0.00303 + 0.00298 0.00288 0.00282 0.00269 0.00269 0.00261 0.00254 0.00251 + 0.00247 0.00239 0.00233 0.00228 0.00214 0.00208 0.00172 0.00171 + 0.00167 0.00163 0.00152 0.00149 0.00146 0.00144 0.00144 0.00142 + 0.00140 0.00137 0.00114 0.00113 0.00112 0.00108 0.00108 0.00096 + 0.00095 0.00091 0.00088 0.00088 0.00086 0.00078 0.00074 0.00073 + 0.00072 0.00072 0.00069 0.00069 0.00065 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00058 0.00057 0.00057 0.00054 0.00053 0.00053 + 0.00051 0.00051 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00030 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00022 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00014 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1119.40/ 174.03 seconds. +--executable xdens finished with status 0 in 174.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 77.95/ 60.24 seconds. +--executable xanti finished with status 0 in 60.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 915.66/ 29.94 seconds. +--executable xbcktrn finished with status 0 in 30.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2716780923 + C #2 y -1.9922968800 + C #2 z 1.4938181914 + C #3 x 2.6339213190 + C #3 z -0.4211332003 + O #4 y 2.5802887327 + O #4 z -1.7838925842 + O #5 x -3.2356806313 + O #5 z 0.4395295008 + + + FE#1 0.0000000000 0.0000000000 0.2716780923 + C #2 1 0.0000000000 -0.9961484400 0.7469090957 + C #2 2 0.0000000000 0.9961484400 0.7469090957 + C #3 1 1.3169606595 0.0000000000 -0.2105666001 + C #3 2 -1.3169606595 0.0000000000 -0.2105666001 + O #4 1 0.0000000000 1.2901443664 -0.8919462921 + O #4 2 0.0000000000 -1.2901443664 -0.8919462921 + O #5 1 -1.6178403156 0.0000000000 0.2197647504 + O #5 2 1.6178403156 0.0000000000 0.2197647504 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -36.6731940159 + C #2 y -22.6700792442 + C #2 z -2.3640616490 + C #3 x 12.2731770526 + C #3 z -0.8630851667 + O #4 y -91.7780386747 + O #4 z 56.1647099193 + O #5 x 107.2952991253 + O #5 z -16.2643690877 + + + FE#1 0.0000000000 0.0000000000 -36.6731940159 + C #2 1 0.0000000000 -11.3350396221 -1.1820308245 + C #2 2 0.0000000000 11.3350396221 -1.1820308245 + C #3 1 6.1365885263 0.0000000000 -0.4315425833 + C #3 2 -6.1365885263 0.0000000000 -0.4315425833 + O #4 1 0.0000000000 -45.8890193374 28.0823549596 + O #4 2 0.0000000000 45.8890193374 28.0823549596 + O #5 1 53.6476495626 0.0000000000 -8.1321845438 + O #5 2 -53.6476495626 0.0000000000 -8.1321845438 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2003262799 + C #2 y -0.7276270622 + C #2 z 0.5705521687 + C #3 x 1.0041923097 + C #3 z -0.1806879786 + O #4 y 1.1339992023 + O #4 z -0.7879495364 + O #5 x -1.4747230546 + O #5 z 0.1977590664 + + + FE#1 0.0000000000 0.0000000000 0.2003262799 + C #2 1 0.0000000000 -0.3638135311 0.2852760844 + C #2 2 0.0000000000 0.3638135311 0.2852760844 + C #3 1 0.5020961549 0.0000000000 -0.0903439893 + C #3 2 -0.5020961549 0.0000000000 -0.0903439893 + O #4 1 0.0000000000 0.5669996011 -0.3939747682 + O #4 2 0.0000000000 -0.5669996011 -0.3939747682 + O #5 1 -0.7373615273 0.0000000000 0.0988795332 + O #5 2 0.7373615273 0.0000000000 0.0988795332 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.88937608 -4.80231582 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.86 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 20.0506336336 + C #2 y 8.3562188040 + C #2 z 3.7176552951 + C #3 x -0.9819470720 + C #3 z -1.0493649892 + O #4 y 51.4277225707 + O #4 z -31.8920075278 + O #5 x -61.0269194000 + O #5 z 9.1730835883 + + + FE#1 0.0000000000 0.0000000000 20.0506336336 + C #2 1 0.0000000000 4.1781094020 1.8588276475 + C #2 2 0.0000000000 -4.1781094020 1.8588276475 + C #3 1 -0.4909735360 0.0000000000 -0.5246824946 + C #3 2 0.4909735360 0.0000000000 -0.5246824946 + O #4 1 0.0000000000 25.7138612854 -15.9460037639 + O #4 2 0.0000000000 -25.7138612854 -15.9460037639 + O #5 1 -30.5134597000 0.0000000000 4.5865417941 + O #5 2 30.5134597000 0.0000000000 4.5865417941 + + + Evaluation of 2e integral derivatives required 8060.00 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0084138976 + C #2 y -0.0019882538 + C #2 z -0.0055278715 + C #3 x -0.0213129089 + C #3 z 0.0171491824 + O #4 y -0.0069917865 + O #4 z 0.0079007563 + O #5 x 0.0311596597 + O #5 z -0.0111081696 + + + FE#1 0.0000000000 0.0000000000 -0.0084138976 + C #2 1 0.0000000000 -0.0009941269 -0.0027639357 + C #2 2 0.0000000000 0.0009941269 -0.0027639357 + C #3 1 -0.0106564544 0.0000000000 0.0085745912 + C #3 2 0.0106564544 0.0000000000 0.0085745912 + O #4 1 0.0000000000 -0.0034958932 0.0039503781 + O #4 2 0.0000000000 0.0034958932 0.0039503781 + O #5 1 0.0155798298 0.0000000000 -0.0055540848 + O #5 2 -0.0155798298 0.0000000000 -0.0055540848 + + + Molecular gradient norm 0.454E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.66348896 -1.68642101 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8065.79/ 407.30 seconds. +--executable xvdint finished with status 0 in 407.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.7953328005558938E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.008413897620781 + 0.000000000000000 -0.000994126915725 -0.002763935737502 + 0.000000000000000 0.000994126915725 -0.002763935737502 + -0.010656454447244 0.000000000000000 0.008574591217760 + 0.010656454447244 0.000000000000000 0.008574591217760 + 0.000000000000000 -0.003495893232694 0.003950378129868 + 0.000000000000000 0.003495893232694 0.003950378129868 + 0.015579829832548 0.000000000000000 -0.005554084800006 + -0.015579829832548 0.000000000000000 -0.005554084800006 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000054 + [RC1 ] 3.389570012530985 -0.000310349937373 + [AC1 ] 1.119669371452701 0.009900394980490 + [RC1 ] 3.389570012530985 -0.000310349937373 + [AC1 ] 1.119669371452701 0.009900394980490 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.475132781946012 -0.011058935180336 + [AC2 ] 1.619210215122628 -0.027970736635894 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.475132781946012 -0.011058935180336 + [AC2 ] 1.619210215122628 -0.027970736635894 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.560668963592414 0.004982402470606 + [AO1 ] 1.059128914860529 -0.009635249021763 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.560668963592414 0.004982402470606 + [AO1 ] 1.059128914860529 -0.009635249021763 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.650938762655374 0.015971631211004 + [AO2 ] 1.650278857229067 0.024296376673670 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.650938762655374 0.015971631211004 + [AO2 ] 1.650278857229067 0.024296376673670 + [D180 ] 3.141592653589793 -0.000000000000000 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.173934 -0.377615 0.175589 0.016590 -0.206085 + AC1 -0.377615 1.092798 -0.071600 0.083896 0.444527 + RC2 0.175589 -0.071600 1.739639 0.049677 -0.188809 + AC2 0.016590 0.083896 0.049677 1.169028 -0.036987 + RO1 -0.206085 0.444527 -0.188809 -0.036987 1.148741 + AO1 0.314136 -0.696817 0.084357 -0.038986 -0.341718 + RO2 -0.187102 0.092283 -0.744393 -0.095677 0.109390 + AO2 -0.031861 -0.028510 -0.053459 -0.754907 0.013961 + + AO1 RO2 AO2 + RC1 0.314136 -0.187102 -0.031861 + AC1 -0.696817 0.092283 -0.028510 + RC2 0.084357 -0.744393 -0.053459 + AC2 -0.038986 -0.095677 -0.754907 + RO1 -0.341718 0.109390 0.013961 + AO1 0.818272 -0.074779 0.009861 + RO2 -0.074779 1.659778 0.055027 + AO2 0.009861 0.055027 0.856897 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.004273 0.001600 0.401260 0.615997 0.529109 + AC1 -0.412222 0.495416 0.441934 0.120941 -0.005005 + RC2 0.028501 -0.004576 -0.163864 0.448610 -0.495676 + AC2 0.512164 0.372328 -0.028017 -0.015461 -0.016398 + RO1 0.050790 -0.000897 -0.662902 0.333815 0.482143 + AO1 -0.440841 0.624476 -0.406189 -0.066625 0.003524 + RO2 0.026012 0.005276 -0.057096 0.536368 -0.491330 + AO2 0.607728 0.475303 0.091437 -0.029491 0.013243 + + 6 7 8 + RC1 0.116710 0.269388 0.305565 + AC1 -0.118040 -0.509507 -0.318037 + RC2 -0.230780 -0.367291 0.580695 + AC2 0.713931 -0.288628 0.069010 + RO1 -0.145400 -0.322830 -0.297870 + AO1 0.110883 0.403977 0.266000 + RO2 0.178181 0.367425 -0.547897 + AO2 -0.586773 0.217269 -0.061966 + The eigenvalues of the Hessian matrix: + 0.23367 0.24977 0.72701 0.92021 0.99974 1.73986 + 2.06812 2.72070 + Gradients along Hessian eigenvectors: + 0.00136 0.00021 0.01240 0.00938 0.00081 -0.04501 + 0.01789 -0.03663 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.02603. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0003103499 -0.0032826233 1.7936831966 1.7904005733 + AC1 0.0099003950 -0.3940511873 64.1523294343 63.7582782470 + RC2 -0.0110589352 0.0013040156 1.8389610640 1.8402650796 + AC2 -0.0279707366 0.7800273116 92.7739114710 93.5539387826 + RO1 0.0049824025 0.0008391129 2.9425792784 2.9434183913 + AO1 -0.0096352490 0.5096126999 60.6836167818 61.1932294817 + RO2 0.0159716312 -0.0038164457 2.9903479987 2.9865315530 + AO2 0.0242963767 -0.9356989418 94.5540135389 93.6183145971 +-------------------------------------------------------------------------- + Minimum force: 0.000310350 / RMS force: 0.015675800 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263462191 0.0394251796 0.0500049347 + Rotational constants (in MHz): + 789.8398892627 1181.9373149622 1499.1104398169 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.62576827 + X 0 0.00000000 0.00000000 1.73638988 + C 6 -0.00000000 -3.03466559 0.87021814 + C 6 0.00000000 3.03466559 0.87021814 + C 6 3.47090919 -0.00000000 -0.84133813 + C 6 -3.47090919 0.00000000 -0.84133813 + O 8 -0.00000000 -4.87392423 2.05444431 + O 8 0.00000000 4.87392423 2.05444431 + O 8 5.63247656 -0.00000000 -0.98194124 + O 8 -5.63247656 0.00000000 -0.98194124 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79040 1.67001 0.00000 + C [ 4] 1.79040 1.67001 3.21175 0.00000 + C [ 5] 1.84027 2.28785 2.60245 2.60245 0.00000 + C [ 6] 1.84027 2.28785 2.60245 2.60245 3.67345 + O [ 7] 2.94342 2.58466 1.15759 4.23170 3.51765 + O [ 8] 2.94342 2.58466 4.23170 1.15759 3.51765 + O [ 9] 2.98653 3.30954 3.52467 3.52467 1.14627 + O [10] 2.98653 3.30954 3.52467 3.52467 4.81788 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.51765 0.00000 + O [ 8] 3.51765 5.15834 0.00000 + O [ 9] 4.81788 4.25649 4.25649 0.00000 + O [10] 1.14627 4.25649 4.25649 5.96116 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0500049347 0.0394251796 0.0263462191 + Rotational constants (in MHz): + 1499.1104398169 1181.9373149622 789.8398892627 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.36/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.625768269570436 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 583.3668450727 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.70/ 0.11 SECONDS. + @TWOEL-I, 24851247 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102049789 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52781930 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82220111 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 261903077. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3520.62/ 150.37 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3523.26/ 150.58 seconds. +--executable xvmol finished with status 0 in 150.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.50/ 0.12 seconds. +--executable xvmol2ja finished with status 0 in 0.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.017 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total 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-1713.332244709914903 0.7324847839D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 290 -1713.332244709912175 0.6862324820D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 291 -1713.332244709928545 0.9420320080D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 292 -1713.332244709953102 0.3274904348D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 293 -1713.332244709921270 0.2518603770D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 294 -1713.332244709919451 0.1508308756D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 295 -1713.332244709914448 0.1661290883D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 296 -1713.332244709915358 0.1232199898D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000526 + E(SCF)= -1713.332244709927181 0.2579869651D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3068288970 -7110.5203061556 A1 A1 (1) + 2 2 -31.8781101197 -867.4474765345 A1 A1 (1) + 3 109 -27.3688841326 -744.7451993613 B1 B1 (2) + 4 185 -27.3566620901 -744.4126206770 B2 B2 (3) + 5 3 -27.3459831575 -744.1220321496 A1 A1 (1) + 6 110 -20.6775637502 -562.6651149854 E B1 (2) + 7 4 -20.6775634180 -562.6651059438 E A1 (1) + 8 186 -20.6428441220 -561.7203458712 E B2 (3) + 9 5 -20.6428440183 -561.7203430476 E A1 (1) + 10 111 -11.3940177191 -310.0469846200 E B1 (2) + 11 6 -11.3940167080 -310.0469571072 E A1 (1) + 12 187 -11.3723984330 -309.4586939379 E B2 (3) + 13 7 -11.3723977667 -309.4586758060 E A1 (1) + 14 8 -4.0793866840 -111.0057550959 A1 A1 (1) + 15 112 -2.6731414642 -72.7398772650 B1 B1 (2) + 16 188 -2.6656903055 -72.5371209274 B2 B2 (3) + 17 9 -2.6485459405 -72.0705990397 A1 A1 (1) + 18 10 -1.5232533889 -41.4498319805 A1 A1 (1) + 19 113 -1.5231514993 -41.4470594228 B1 B1 (2) + 20 11 -1.4860825555 -40.4383621806 A1 A1 (1) + 21 189 -1.4859462940 -40.4346543169 B2 B2 (3) + 22 12 -0.8425182208 -22.9260863278 A1 A1 (1) + 23 114 -0.8207416437 -22.3335155388 B1 B1 (2) + 24 13 -0.7967694211 -21.6811981992 A1 A1 (1) + 25 190 -0.7939390125 -21.6041788665 B2 B2 (3) + 26 14 -0.7093650614 -19.3028046561 A1 A1 (1) + 27 261 -0.6655265060 -18.1098969188 A2 A2 (4) + 28 191 -0.6614226517 -17.9982253642 B2 B2 (3) + 29 115 -0.6575076389 -17.8916924504 B1 B1 (2) + 30 15 -0.6501775081 -17.6922294500 A1 A1 (1) + 31 116 -0.6482457225 -17.6396628934 B1 B1 (2) + 32 192 -0.6272936444 -17.0695278623 B2 B2 (3) + 33 16 -0.6272764954 -17.0690612130 A1 A1 (1) + 34 262 -0.6192103194 -16.8495694059 A2 A2 (4) + 35 193 -0.6107248748 -16.6186687187 B2 B2 (3) + 36 117 -0.5991135609 -16.3027088053 B1 B1 (2) + 37 17 -0.5986762997 -16.2908103224 A1 A1 (1) + 38 118 -0.4301058499 -11.7037751854 B1 B1 (2) + 39 263 -0.4272414382 -11.6258305802 A2 A2 (4) + 40 18 -0.3562841431 -9.6949844162 A1 A1 (1) + 41 194 -0.3256711460 -8.8619624160 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0088193726 0.2399873304 A1 A1 (1) + 43 20 0.0762801459 2.0756882960 A1 A1 (1) + 44 195 0.1022869673 2.7833698834 B2 B2 (3) + 45 119 0.1028414370 2.7984577729 B1 B1 (2) + 46 264 0.1159548998 3.1552932351 A2 A2 (4) + 47 21 0.1215211743 3.3067592649 A1 A1 (1) + 48 120 0.1280620661 3.4847459809 B1 B1 (2) + 49 196 0.1325780590 3.6076323929 B2 B2 (3) + 50 22 0.1554133390 4.2290119521 A1 A1 (1) + 51 121 0.1724781381 4.6933687433 B1 B1 (2) + 52 197 0.1770785092 4.8185512051 B2 B2 (3) + 53 265 0.2179782515 5.9314897734 A2 A2 (4) + 54 23 0.2611490130 7.1062259169 A1 A1 (1) + 55 24 0.2757121891 7.5025100845 A1 A1 (1) + 56 198 0.2820214904 7.6741949022 B2 B2 (3) + 57 25 0.3537712167 9.6266042141 A1 A1 (1) + 58 26 0.3882545987 10.5649447421 A1 A1 (1) + 59 122 0.3892479460 10.5919750955 B1 B1 (2) + 60 266 0.4209088014 11.4535107722 A2 A2 (4) + 61 199 0.4212589236 11.4630380801 B2 B2 (3) + 62 27 0.4301893090 11.7060462212 A1 A1 (1) + 63 123 0.4306454585 11.7184586819 B1 B1 (2) + 64 124 0.4526871260 12.3182429458 B1 B1 (2) + 65 28 0.4681662537 12.7394514238 A1 A1 (1) + 66 267 0.4768681204 12.9762412548 A2 A2 (4) + 67 200 0.4843144889 13.1788672444 B2 B2 (3) + 68 29 0.5156036330 14.0302881395 A1 A1 (1) + 69 201 0.5318784081 14.4731472860 B2 B2 (3) + 70 125 0.5560083351 15.1297559794 B1 B1 (2) + 71 30 0.5689313400 15.4814088215 A1 A1 (1) + 72 126 0.5764683455 15.6865011661 B1 B1 (2) + 73 31 0.6005203415 16.3409892517 A1 A1 (1) + 74 268 0.6169264737 16.7874228048 A2 A2 (4) + 75 32 0.6509785501 17.7140269126 A1 A1 (1) + 76 202 0.6551640580 17.8279203712 B2 B2 (3) + 77 203 0.6938249416 18.8799364970 B2 B2 (3) + 78 127 0.7171086109 19.5135173506 B1 B1 (2) + 79 33 0.7196774558 19.5834191741 A1 A1 (1) + 80 128 0.7447388933 20.2653755576 B1 B1 (2) + 81 204 0.7638219694 20.7846524592 B2 B2 (3) + 82 34 0.7652104829 20.8224358329 A1 A1 (1) + 83 35 0.7847753992 21.3548242696 A1 A1 (1) + 84 129 0.8272340431 22.5101827092 B1 B1 (2) + 85 205 0.8273011661 22.5120092167 B2 B2 (3) + 86 269 0.8433888476 22.9497772863 A2 A2 (4) + 87 36 0.8507260249 23.1494320319 A1 A1 (1) + 88 270 0.8692035231 23.6522303185 A2 A2 (4) + 89 271 0.8800331657 23.9469198772 A2 A2 (4) + 90 130 0.8833707155 24.0377392248 B1 B1 (2) + 91 206 0.8884883356 24.1769967457 B2 B2 (3) + 92 37 0.8905717592 24.2336895861 A1 A1 (1) + 93 38 0.9002747123 24.4977203620 A1 A1 (1) + 94 207 0.9121180417 24.8199937381 B2 B2 (3) + 95 131 0.9367333906 25.4898114346 B1 B1 (2) + 96 208 0.9425610483 25.6483900643 B2 B2 (3) + 97 39 0.9736271842 26.4937425973 A1 A1 (1) + 98 132 0.9799631514 26.6661530311 B1 B1 (2) + 99 272 0.9985309538 27.1714086217 A2 A2 (4) + 100 133 1.0725245929 29.1848779021 B1 B1 (2) + 101 209 1.0878398484 29.6016271915 B2 B2 (3) + 102 40 1.1037587790 30.0348033159 A1 A1 (1) + 103 41 1.1189369934 30.4478235286 A1 A1 (1) + 104 273 1.1413868536 31.0587152815 A2 A2 (4) + 105 42 1.1534376875 31.3866351427 A1 A1 (1) + 106 210 1.1784922970 32.0684057279 B2 B2 (3) + 107 134 1.2062980260 32.8250380788 B1 B1 (2) + 108 211 1.2621737536 34.3454939276 B2 B2 (3) + 109 135 1.2771106969 34.7519488183 B1 B1 (2) + 110 43 1.2922824554 35.1647933541 A1 A1 (1) + 111 44 1.3473642682 36.6636456826 A1 A1 (1) + 112 212 1.4316896439 38.9582558088 B2 B2 (3) + 113 45 1.4430452200 39.2672567437 A1 A1 (1) + 114 274 1.4501004455 39.4592391909 A2 A2 (4) + 115 136 1.4787315357 40.2383307636 B1 B1 (2) + 116 46 1.4991740408 40.7945996062 A1 A1 (1) + 117 213 1.5046386755 40.9432998765 B2 B2 (3) + 118 137 1.5165484370 41.2673809647 B1 B1 (2) + 119 47 1.6699112505 45.4405952801 A1 A1 (1) + 120 138 1.6924181762 46.0530398670 B1 B1 (2) + 121 214 1.7611700406 47.9238732066 B2 B2 (3) + 122 275 1.7616103411 47.9358543925 A2 A2 (4) + 123 48 1.7864712545 48.6123542389 A1 A1 (1) + 124 276 1.8055424474 49.1313077806 A2 A2 (4) + 125 139 1.8099338709 49.2508044910 B1 B1 (2) + 126 49 1.8326172450 49.8680504793 A1 A1 (1) + 127 140 1.8582292728 50.5649891873 B1 B1 (2) + 128 277 1.8637694473 50.7157449996 A2 A2 (4) + 129 215 1.8669540588 50.8024026840 B2 B2 (3) + 130 216 1.8932440270 51.5177890891 B2 B2 (3) + 131 50 1.9012534234 51.7357358454 A1 A1 (1) + 132 51 2.0076099530 54.6298441476 A1 A1 (1) + 133 217 2.1612939746 58.8117989836 B2 B2 (3) + 134 141 2.1828645408 59.3987639310 B1 B1 (2) + 135 52 2.1960337925 59.7571174866 A1 A1 (1) + 136 218 2.2268803406 60.5964947342 B2 B2 (3) + 137 278 2.2656824896 61.6523548861 A2 A2 (4) + 138 142 2.2706095603 61.7864272977 B1 B1 (2) + 139 53 2.2707476825 61.7901857936 A1 A1 (1) + 140 279 2.3066845588 62.7680779125 A2 A2 (4) + 141 143 2.3269912837 63.3206519897 B1 B1 (2) + 142 54 2.3313151814 63.4383112280 A1 A1 (1) + 143 219 2.3382158758 63.6260886696 B2 B2 (3) + 144 144 2.3784118786 64.7198775109 B1 B1 (2) + 145 280 2.3972851778 65.2334460935 A2 A2 (4) + 146 55 2.3987309531 65.2727876384 A1 A1 (1) + 147 220 2.4033867654 65.3994787325 B2 B2 (3) + 148 56 2.4334291354 66.2169731807 A1 A1 (1) + 149 221 2.4642811510 67.0564992043 B2 B2 (3) + 150 145 2.4793526519 67.4666155948 B1 B1 (2) + 151 281 2.4896202936 67.7460123309 A2 A2 (4) + 152 57 2.4950525348 67.8938311270 A1 A1 (1) + 153 146 2.5058019778 68.1863383419 B1 B1 (2) + 154 58 2.5239341134 68.6797388368 A1 A1 (1) + 155 222 2.5293933706 68.8282927760 B2 B2 (3) + 156 147 2.6651619883 72.5227446860 B1 B1 (2) + 157 59 2.6661363410 72.5492581710 A1 A1 (1) + 158 282 2.7364750388 74.4632714456 A2 A2 (4) + 159 60 2.7416809967 74.6049327614 A1 A1 (1) + 160 223 2.7835021123 75.7429431720 B2 B2 (3) + 161 148 2.7881291888 75.8688523247 B1 B1 (2) + 162 61 2.8211722021 76.7679984295 A1 A1 (1) + 163 224 2.8263633758 76.9092574458 B2 B2 (3) + 164 283 2.8797881862 78.3630204443 A2 A2 (4) + 165 225 2.8864126883 78.5432823110 B2 B2 (3) + 166 62 2.9027220206 78.9870818063 A1 A1 (1) + 167 63 2.9072535651 79.1103914018 A1 A1 (1) + 168 149 2.9106302583 79.2022758951 B1 B1 (2) + 169 226 2.9316978695 79.7755547412 B2 B2 (3) + 170 284 2.9317784085 79.7777463186 A2 A2 (4) + 171 150 2.9324107875 79.7949542247 B1 B1 (2) + 172 227 3.0074990059 81.8382085241 B2 B2 (3) + 173 228 3.0885659911 84.0441533406 B2 B2 (3) + 174 64 3.1194696197 84.8850838267 A1 A1 (1) + 175 285 3.1226735320 84.9722667128 A2 A2 (4) + 176 151 3.1284800416 85.1302698717 B1 B1 (2) + 177 152 3.1434496302 85.5376130855 B1 B1 (2) + 178 65 3.1555093004 85.8657733948 A1 A1 (1) + 179 229 3.1616953565 86.0341045390 B2 B2 (3) + 180 286 3.1819275399 86.5846502399 A2 A2 (4) + 181 153 3.2004709402 87.0892418139 B1 B1 (2) + 182 66 3.2102107792 87.3542763089 A1 A1 (1) + 183 230 3.2501318022 88.4405825713 B2 B2 (3) + 184 154 3.2702242330 88.9873254092 B1 B1 (2) + 185 287 3.2798763810 89.2499737093 A2 A2 (4) + 186 67 3.2959502366 89.6873655568 A1 A1 (1) + 187 288 3.3106097132 90.0862701948 A2 A2 (4) + 188 68 3.3311292145 90.6446342094 A1 A1 (1) + 189 69 3.3467275973 91.0690877868 A1 A1 (1) + 190 155 3.3501730681 91.1628438124 B1 B1 (2) + 191 156 3.3595058427 91.4168015192 B1 B1 (2) + 192 231 3.3608889443 91.4544376274 B2 B2 (3) + 193 289 3.3683997140 91.6588160620 A2 A2 (4) + 194 70 3.4417973139 93.6560662938 A1 A1 (1) + 195 232 3.4482599546 93.8319236882 B2 B2 (3) + 196 290 3.5124255344 95.5779578806 A2 A2 (4) + 197 71 3.5367074119 96.2387013600 A1 A1 (1) + 198 157 3.5439118495 96.4347440738 B1 B1 (2) + 199 233 3.5845918026 97.5417018742 B2 B2 (3) + 200 72 3.6147697725 98.3628861810 A1 A1 (1) + 201 158 3.7299232580 101.4963718270 B1 B1 (2) + 202 234 3.7526839053 102.1157205257 B2 B2 (3) + 203 73 3.7846940106 102.9867597741 A1 A1 (1) + 204 159 3.8428449568 104.5691274660 B1 B1 (2) + 205 291 3.8622557274 105.0973213878 A2 A2 (4) + 206 74 3.8659069879 105.1966772372 A1 A1 (1) + 207 235 3.8763143612 105.4798762614 B2 B2 (3) + 208 75 3.9414387519 107.2520010251 A1 A1 (1) + 209 160 3.9459099329 107.3736680464 B1 B1 (2) + 210 76 4.0504633734 110.2187118014 A1 A1 (1) + 211 236 4.0553597359 110.3519485993 B2 B2 (3) + 212 237 4.0689232210 110.7210297926 B2 B2 (3) + 213 292 4.0899899043 111.2942833870 A2 A2 (4) + 214 161 4.0940594344 111.4050209308 B1 B1 (2) + 215 77 4.1040002978 111.6755255784 A1 A1 (1) + 216 162 4.5724855625 124.4236577316 B1 B1 (2) + 217 78 4.6038137265 125.2761404132 A1 A1 (1) + 218 238 4.6310170724 126.0163810899 B2 B2 (3) + 219 79 4.6355704178 126.1402839174 A1 A1 (1) + 220 293 4.6450056928 126.3970308012 A2 A2 (4) + 221 163 4.6640217016 126.9144827089 B1 B1 (2) + 222 239 4.6658261571 126.9635844374 B2 B2 (3) + 223 294 4.6765669870 127.2558572786 A2 A2 (4) + 224 80 4.8262047656 131.3277082431 A1 A1 (1) + 225 164 4.8622060650 132.3073534052 B1 B1 (2) + 226 81 4.9124535829 133.6746578799 A1 A1 (1) + 227 240 4.9431810522 134.5107948276 B2 B2 (3) + 228 82 5.0372091523 137.0694295100 A1 A1 (1) + 229 241 5.0789555582 138.2054069656 B2 B2 (3) + 230 83 5.1420930639 139.9234658403 A1 A1 (1) + 231 165 5.2846325803 143.8021632711 B1 B1 (2) + 232 166 5.5043936768 149.7821667235 B1 B1 (2) + 233 295 5.5083851836 149.8907811460 A2 A2 (4) + 234 242 5.5085645625 149.8956622940 B2 B2 (3) + 235 84 5.5092095851 149.9132142516 A1 A1 (1) + 236 167 5.5159906428 150.0977362118 B1 B1 (2) + 237 243 5.5380026522 150.6967134389 B2 B2 (3) + 238 85 5.5382587707 150.7036827793 A1 A1 (1) + 239 296 5.5386370645 150.7139766768 A2 A2 (4) + 240 168 5.5451713169 150.8917827237 B1 B1 (2) + 241 86 5.6391441641 153.4489138959 A1 A1 (1) + 242 297 5.7740703442 157.1204419144 A2 A2 (4) + 243 244 5.8509479378 159.2123875890 B2 B2 (3) + 244 169 5.9014541295 160.5867309340 B1 B1 (2) + 245 298 5.9026748090 160.6199473133 A2 A2 (4) + 246 87 5.9171990319 161.0151715102 A1 A1 (1) + 247 245 5.9251526078 161.2315993142 B2 B2 (3) + 248 299 5.9253031442 161.2356956175 A2 A2 (4) + 249 88 5.9328390165 161.4407571274 A1 A1 (1) + 250 170 5.9402322929 161.6419384082 B1 B1 (2) + 251 246 6.0329428426 164.1647207213 B2 B2 (3) + 252 89 6.3526487781 172.8643615064 A1 A1 (1) + 253 300 6.7248537601 182.9925739756 A2 A2 (4) + 254 90 6.7406677318 183.4228940229 A1 A1 (1) + 255 171 6.7407858547 183.4261083103 B1 B1 (2) + 256 247 6.7426702172 183.4773844193 B2 B2 (3) + 257 301 6.7443856644 183.5240641128 A2 A2 (4) + 258 172 6.7554105930 183.8240676715 B1 B1 (2) + 259 302 6.7681492773 184.1707048918 A2 A2 (4) + 260 173 6.7720879964 184.2778828876 B1 B1 (2) + 261 248 6.7771506962 184.4156459547 B2 B2 (3) + 262 91 6.7772646578 184.4187470063 A1 A1 (1) + 263 92 6.7943737653 184.8843094902 A1 A1 (1) + 264 249 6.8056001452 185.1897948194 B2 B2 (3) + 265 93 6.8168154763 185.4949794931 A1 A1 (1) + 266 174 6.8282708592 185.8066963081 B1 B1 (2) + 267 250 6.8609677920 186.6964250826 B2 B2 (3) + 268 94 6.9425867509 188.9173898677 A1 A1 (1) + 269 175 6.9577311572 189.3294901139 B1 B1 (2) + 270 303 6.9988157880 190.4474597528 A2 A2 (4) + 271 251 7.0061722684 190.6476397627 B2 B2 (3) + 272 95 7.0647050485 192.2403976837 A1 A1 (1) + 273 96 7.2588787576 197.5241329275 A1 A1 (1) + 274 176 7.2646536354 197.6812753403 B1 B1 (2) + 275 304 7.2670812376 197.7473337561 A2 A2 (4) + 276 252 7.2690181866 197.8000408168 B2 B2 (3) + 277 177 7.2980426103 198.5898355379 B1 B1 (2) + 278 305 7.2994603559 198.6284143586 A2 A2 (4) + 279 97 7.2996703764 198.6341293063 A1 A1 (1) + 280 253 7.3085206976 198.8749587900 B2 B2 (3) + 281 98 7.4611036386 203.0269516960 A1 A1 (1) + 282 178 7.4879958508 203.7587259944 B1 B1 (2) + 283 254 7.5085547170 204.3181611843 B2 B2 (3) + 284 99 7.5317516499 204.9493818195 A1 A1 (1) + 285 100 7.9590018933 216.5754520006 A1 A1 (1) + 286 101 8.0168615625 218.1498936418 A1 A1 (1) + 287 255 8.0214779523 218.2755119956 B2 B2 (3) + 288 179 8.2220635295 223.7337230393 B1 B1 (2) + 289 306 9.0164905301 245.3511807362 A2 A2 (4) + 290 256 9.0185878852 245.4082526713 B2 B2 (3) + 291 102 9.0245646129 245.5708876995 A1 A1 (1) + 292 180 9.0743479623 246.9255615080 B1 B1 (2) + 293 307 9.1464055466 248.8863480594 A2 A2 (4) + 294 181 9.1572401546 249.1811727324 B1 B1 (2) + 295 103 9.1904128949 250.0838488869 A1 A1 (1) + 296 257 9.2801081211 252.5245800757 B2 B2 (3) + 297 104 9.4035865676 255.8845994262 A1 A1 (1) + 298 182 9.5966228754 261.1373844087 B1 B1 (2) + 299 308 9.6614508029 262.9014419979 A2 A2 (4) + 300 105 9.7753137552 265.9998104471 A1 A1 (1) + 301 258 9.8012387127 266.7052644075 B2 B2 (3) + 302 259 10.0364426013 273.1054875953 B2 B2 (3) + 303 106 10.1667764165 276.6520510118 A1 A1 (1) + 304 183 10.2542787628 279.0331109060 B1 B1 (2) + 305 107 14.5142165447 394.9519111484 A1 A1 (1) + 306 260 14.5606633370 396.2157926220 B2 B2 (3) + 307 108 14.5633003072 396.2875482288 A1 A1 (1) + 308 184 14.9378418007 406.4793404080 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1384.74/ 397.14 seconds. +--executable xvscf finished with status 0 in 397.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24851247 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52781930 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102049789 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82220111 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5232534 1 147 3.1284800 2 + 2 -1.4860826 1 148 3.1434496 2 + 3 -0.8425182 1 149 3.2004709 2 + 4 -0.7967694 1 150 3.2702242 2 + 5 -0.7093651 1 151 3.3501731 2 + 6 -0.6501775 1 152 3.3595058 2 + 7 -0.6272765 1 153 3.5439118 2 + 8 -0.5986763 1 154 3.7299233 2 + 9 -0.3562841 1 155 3.8428450 2 + 10 -1.5231515 2 156 3.9459099 2 + 11 -0.8207416 2 157 4.0940594 2 + 12 -0.6575076 2 158 4.5724856 2 + 13 -0.6482457 2 159 4.6640217 2 + 14 -0.5991136 2 160 4.8622061 2 + 15 -0.4301058 2 161 5.2846326 2 + 16 -1.4859463 3 162 5.5043937 2 + 17 -0.7939390 3 163 5.5159906 2 + 18 -0.6614227 3 164 5.5451713 2 + 19 -0.6272936 3 165 5.9014541 2 + 20 -0.6107249 3 166 5.9402323 2 + 21 -0.3256711 3 167 6.7407859 2 + 22 -0.6655265 4 168 6.7554106 2 + 23 -0.6192103 4 169 6.7720880 2 + 24 -0.4272414 4 170 6.8282709 2 + 25 0.0088194 1 171 6.9577312 2 + 26 0.0762801 1 172 7.2646536 2 + 27 0.1215212 1 173 7.2980426 2 + 28 0.1554133 1 174 7.4879959 2 + 29 0.2611490 1 175 8.2220635 2 + 30 0.2757122 1 176 9.0743480 2 + 31 0.3537712 1 177 9.1572402 2 + 32 0.3882546 1 178 9.5966229 2 + 33 0.4301893 1 179 10.2542788 2 + 34 0.4681663 1 180 14.9378418 2 + 35 0.5156036 1 181 0.1022870 3 + 36 0.5689313 1 182 0.1325781 3 + 37 0.6005203 1 183 0.1770785 3 + 38 0.6509786 1 184 0.2820215 3 + 39 0.7196775 1 185 0.4212589 3 + 40 0.7652105 1 186 0.4843145 3 + 41 0.7847754 1 187 0.5318784 3 + 42 0.8507260 1 188 0.6551641 3 + 43 0.8905718 1 189 0.6938249 3 + 44 0.9002747 1 190 0.7638220 3 + 45 0.9736272 1 191 0.8273012 3 + 46 1.1037588 1 192 0.8884883 3 + 47 1.1189370 1 193 0.9121180 3 + 48 1.1534377 1 194 0.9425610 3 + 49 1.2922825 1 195 1.0878398 3 + 50 1.3473643 1 196 1.1784923 3 + 51 1.4430452 1 197 1.2621738 3 + 52 1.4991740 1 198 1.4316896 3 + 53 1.6699113 1 199 1.5046387 3 + 54 1.7864713 1 200 1.7611700 3 + 55 1.8326172 1 201 1.8669541 3 + 56 1.9012534 1 202 1.8932440 3 + 57 2.0076100 1 203 2.1612940 3 + 58 2.1960338 1 204 2.2268803 3 + 59 2.2707477 1 205 2.3382159 3 + 60 2.3313152 1 206 2.4033868 3 + 61 2.3987310 1 207 2.4642812 3 + 62 2.4334291 1 208 2.5293934 3 + 63 2.4950525 1 209 2.7835021 3 + 64 2.5239341 1 210 2.8263634 3 + 65 2.6661363 1 211 2.8864127 3 + 66 2.7416810 1 212 2.9316979 3 + 67 2.8211722 1 213 3.0074990 3 + 68 2.9027220 1 214 3.0885660 3 + 69 2.9072536 1 215 3.1616954 3 + 70 3.1194696 1 216 3.2501318 3 + 71 3.1555093 1 217 3.3608889 3 + 72 3.2102108 1 218 3.4482600 3 + 73 3.2959502 1 219 3.5845918 3 + 74 3.3311292 1 220 3.7526839 3 + 75 3.3467276 1 221 3.8763144 3 + 76 3.4417973 1 222 4.0553597 3 + 77 3.5367074 1 223 4.0689232 3 + 78 3.6147698 1 224 4.6310171 3 + 79 3.7846940 1 225 4.6658262 3 + 80 3.8659070 1 226 4.9431811 3 + 81 3.9414388 1 227 5.0789556 3 + 82 4.0504634 1 228 5.5085646 3 + 83 4.1040003 1 229 5.5380027 3 + 84 4.6038137 1 230 5.8509479 3 + 85 4.6355704 1 231 5.9251526 3 + 86 4.8262048 1 232 6.0329428 3 + 87 4.9124536 1 233 6.7426702 3 + 88 5.0372092 1 234 6.7771507 3 + 89 5.1420931 1 235 6.8056001 3 + 90 5.5092096 1 236 6.8609678 3 + 91 5.5382588 1 237 7.0061723 3 + 92 5.6391442 1 238 7.2690182 3 + 93 5.9171990 1 239 7.3085207 3 + 94 5.9328390 1 240 7.5085547 3 + 95 6.3526488 1 241 8.0214780 3 + 96 6.7406677 1 242 9.0185879 3 + 97 6.7772647 1 243 9.2801081 3 + 98 6.7943738 1 244 9.8012387 3 + 99 6.8168155 1 245 10.0364426 3 + 100 6.9425868 1 246 14.5606633 3 + 101 7.0647050 1 247 0.1159549 4 + 102 7.2588788 1 248 0.2179783 4 + 103 7.2996704 1 249 0.4209088 4 + 104 7.4611036 1 250 0.4768681 4 + 105 7.5317516 1 251 0.6169265 4 + 106 7.9590019 1 252 0.8433888 4 + 107 8.0168616 1 253 0.8692035 4 + 108 9.0245646 1 254 0.8800332 4 + 109 9.1904129 1 255 0.9985310 4 + 110 9.4035866 1 256 1.1413869 4 + 111 9.7753138 1 257 1.4501004 4 + 112 10.1667764 1 258 1.7616103 4 + 113 14.5142165 1 259 1.8055424 4 + 114 14.5633003 1 260 1.8637694 4 + 115 0.1028414 2 261 2.2656825 4 + 116 0.1280621 2 262 2.3066846 4 + 117 0.1724781 2 263 2.3972852 4 + 118 0.3892479 2 264 2.4896203 4 + 119 0.4306455 2 265 2.7364750 4 + 120 0.4526871 2 266 2.8797882 4 + 121 0.5560083 2 267 2.9317784 4 + 122 0.5764683 2 268 3.1226735 4 + 123 0.7171086 2 269 3.1819275 4 + 124 0.7447389 2 270 3.2798764 4 + 125 0.8272340 2 271 3.3106097 4 + 126 0.8833707 2 272 3.3683997 4 + 127 0.9367334 2 273 3.5124255 4 + 128 0.9799632 2 274 3.8622557 4 + 129 1.0725246 2 275 4.0899899 4 + 130 1.2062980 2 276 4.6450057 4 + 131 1.2771107 2 277 4.6765670 4 + 132 1.4787315 2 278 5.5083852 4 + 133 1.5165484 2 279 5.5386371 4 + 134 1.6924182 2 280 5.7740703 4 + 135 1.8099339 2 281 5.9026748 4 + 136 1.8582293 2 282 5.9253031 4 + 137 2.1828645 2 283 6.7248538 4 + 138 2.2706096 2 284 6.7443857 4 + 139 2.3269913 2 285 6.7681493 4 + 140 2.3784119 2 286 6.9988158 4 + 141 2.4793527 2 287 7.2670812 4 + 142 2.5058020 2 288 7.2994604 4 + 143 2.6651620 2 289 9.0164905 4 + 144 2.7881292 2 290 9.1464055 4 + 145 2.9106303 2 291 9.6614508 4 + 146 2.9324108 2 +------------------------------------------------------------------------ + -1.5232533888911657 -1.4860825554570827 -0.84251822080510586 -0.79676942110789373 -0.70936506139092270 -0.65017750806594099 -0.62727649535645980 -0.59867629965466662 -0.35628414306173939 -1.5231514992657893 -0.82074164369029612 -0.65750763889450192 -0.64824572253686119 -0.59911356088105761 -0.43010584994199552 -1.4859462939653487 -0.79393901254382870 -0.66142265167609882 -0.62729364440689617 -0.61072487475000703 -0.32567114599611008 -0.66552650604169561 -0.61921031938178694 -0.42724143823581218 8.8193726465067412E-003 7.6280145903813740E-002 0.12152117429174437 0.15541333896636478 0.26114901298771709 0.27571218905580142 0.35377121672214284 0.38825459870320128 0.43018930898012914 0.46816625367815734 0.51560363298250211 0.56893134001689505 0.60052034148608013 0.65097855012495354 0.71967745579782749 0.76521048293638483 0.78477539916660954 0.85072602490097693 0.89057175924808085 0.90027471231110778 0.97362718417838201 1.1037587789782790 1.1189369934269600 1.1534376875051593 1.2922824553666790 1.3473642682434026 1.4430452199530681 1.4991740407510505 1.6699112504551030 1.7864712544848840 1.8326172450058162 1.9012534234240943 2.0076099529569831 2.1960337924820212 2.2707476825147217 2.3313151814246784 2.3987309531041419 2.4334291354235762 2.4950525347782704 2.5239341134260398 2.6661363409773684 2.7416809966879860 2.8211722021275789 2.9027220206052240 2.9072535651296736 3.1194696197127012 3.1555093003748094 3.2102107792473982 3.2959502366482756 3.3311292144536524 3.3467275973482473 3.4417973139054121 3.5367074119425324 3.6147697724545269 3.7846940105986073 3.8659069879247805 3.9414387518823113 4.0504633734066946 4.1040002978452712 4.6038137264718095 4.6355704178353392 4.8262047655783293 4.9124535829320433 5.0372091523275442 5.1420930639031530 5.5092095851183132 5.5382587707496986 5.6391441640532838 5.9171990318642322 5.9328390164607399 6.3526487780983913 6.7406677318311319 6.7772646577875593 6.7943737652879967 6.8168154763157380 6.9425867509438692 7.0647050485370233 7.2588787576121705 7.2996703764154161 7.4611036385597114 7.5317516499179877 7.9590018933237161 8.0168615624943822 9.0245646128921653 9.1904128948791790 9.4035865676052364 9.7753137551669660 10.166776416513581 14.514216544696636 14.563300307208182 0.10284143704777407 0.12806206614612031 0.17247813807734338 0.38924794597351697 0.43064545854531666 0.45268712599714522 0.55600833507940761 0.57646834545314929 0.71710861089937017 0.74473889326918841 0.82723404313327875 0.88337071553761748 0.93673339057934135 0.97996315141900192 1.0725245928550924 1.2062980259502560 1.2771106969270860 1.4787315356987425 1.5165484370311348 1.6924181762467834 1.8099338709466850 1.8582292728003313 2.1828645408368619 2.2706095603228409 2.3269912837162110 2.3784118785710731 2.4793526519037425 2.5058019777810965 2.6651619882711834 2.7881291887845236 2.9106302583303503 2.9324107874894141 3.1284800416182228 3.1434496301822534 3.2004709401824676 3.2702242330401439 3.3501730680997515 3.3595058426623168 3.5439118495460731 3.7299232580344457 3.8428449567895022 3.9459099329138816 4.0940594343629604 4.5724855624801020 4.6640217016261749 4.8622060650251058 5.2846325803168073 5.5043936767848018 5.5159906427913326 5.5451713169320547 5.9014541294524445 5.9402322929386973 6.7407858547286557 6.7554105930366806 6.7720879963625995 6.8282708591761416 6.9577311572459992 7.2646536353709470 7.2980426102830434 7.4879958508248530 8.2220635294604314 9.0743479623306360 9.1572401545909603 9.5966228754360863 10.254278762833986 14.937841800721372 0.10228696727587855 0.13257805896588029 0.17707850917546941 0.28202149039586050 0.42125892357541328 0.48431448892786783 0.53187840813874077 0.65516405796520760 0.69382494155078689 0.76382196942035430 0.82730116605215120 0.88848833557346807 0.91211804167617649 0.94256104833877596 1.0878398483590872 1.1784922970110543 1.2621737536364526 1.4316896438554889 1.5046386754619039 1.7611700405725346 1.8669540587913842 1.8932440270238775 2.1612939746235260 2.2268803406090556 2.3382158758438076 2.4033867654258705 2.4642811509660252 2.5293933705691054 2.7835021122820067 2.8263633757700979 2.8864126882641616 2.9316978695454154 3.0074990058792772 3.0885659911204719 3.1616953564720625 3.2501318022393866 3.3608889442730012 3.4482599546269683 3.5845918026424739 3.7526839052843748 3.8763143611963473 4.0553597359305922 4.0689232210303317 4.6310170724309572 4.6658261570570625 4.9431810522226964 5.0789555581965162 5.5085645625058950 5.5380026521873242 5.8509479378023714 5.9251526077941019 6.0329428426392795 6.7426702171741670 6.7771506962306347 6.8056001452478867 6.8609677919796921 7.0061722684289727 7.2690181865883909 7.3085206976269177 7.5085547170050324 8.0214779523320647 9.0185878852211303 9.2801081210635079 9.8012387127483809 10.036442601271141 14.560663337022612 0.11595489978107699 0.21797825146366137 0.42090880143295784 0.47686812037708975 0.61692647367512354 0.84338884756324539 0.86920352305630377 0.88003316572106782 0.99853095383886792 1.1413868536160885 1.4501004454960573 1.7616103410782848 1.8055424473785648 1.8637694472985413 2.2656824895606467 2.3066845588035436 2.3972851778469688 2.4896202936480489 2.7364750388100547 2.8797881861569730 2.9317784085391643 3.1226735320207442 3.1819275399240379 3.2798763810463107 3.3106097132411296 3.3683997139944695 3.5124255344039512 3.8622557274251377 4.0899899042604559 4.6450056927732382 4.6765669869851623 5.5083851836078903 5.5386370645450258 5.7740703441914230 5.9026748090044956 5.9253031441787396 6.7248537601203324 6.7443856644479485 6.7681492772539427 6.9988157879837409 7.2670812376311904 7.2994603559397095 9.0164905300696390 9.1464055465610858 9.6614508028980826 + @CHECKOUT-I, Total execution time (CPU/WALL): 591.14/ 125.09 seconds. +--executable xvtran finished with status 0 in 125.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.332244709927 a.u. + E2(AA) = -0.320893451911 a.u. + E2(AB) = -1.494831068174 a.u. + E2(TOT) = -2.136617971995 a.u. + Total MP2 energy = -1715.468862681923 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.08991 [ 21 21 183 183]-0.06737 [ 24 21 247 183] 0.06602 +[ 21 24 183 247] 0.06602 [ 24 15 247 116]-0.06585 [ 15 24 116 247]-0.06585 +[ 15 15 116 116]-0.06230 [ 21 15 183 116] 0.05387 [ 15 21 116 183] 0.05387 +[ 24 9 247 28] 0.05175 [ 9 24 28 247] 0.05175 [ 21 9 183 28]-0.05002 +[ 9 21 28 183]-0.05002 [ 9 9 28 28]-0.04707 [ 15 9 116 28] 0.04328 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7229168811. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.93/ 27.04 seconds. +--executable xintprc finished with status 0 in 27.30 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.136617971995 a.u. + The total correlation energy is -1.680154218950 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13272057E+00. + Largest element of DIIS residual : -0.13272057E+00. + The total correlation energy is -2.091426010547 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17123722E+00. + Largest element of DIIS residual : 0.36459171E-01. + The total correlation energy is -1.917954363348 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.49274541E-01. + Largest element of DIIS residual : -0.15479644E-01. + The total correlation energy is -1.914817343226 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16084035E-01. + Largest element of DIIS residual : -0.83913980E-02. + The total correlation energy is -1.938625415321 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.47267105E-02. + Largest element of DIIS residual : -0.42184720E-02. + The total correlation energy is -1.939785368701 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.34863927E-02. + Largest element of DIIS residual : -0.22616094E-02. + The total correlation energy is -1.939022533100 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.25423068E-02. + Largest element of DIIS residual : -0.14181548E-02. + The total correlation energy is -1.939898324835 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.82197931E-03. + Largest element of DIIS residual : -0.60416769E-03. + The total correlation energy is -1.940099395379 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.61933918E-03. + Largest element of DIIS residual : -0.45523276E-03. + The total correlation energy is -1.939807256135 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.42289125E-03. + Largest element of DIIS residual : -0.35300532E-03. + The total correlation energy is -1.939894742142 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.26752174E-03. + Largest element of DIIS residual : -0.25747726E-03. + The total correlation energy is -1.939896609750 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.20840868E-03. + Largest element of DIIS residual : -0.14597235E-03. + The total correlation energy is -1.939851539362 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14674510E-03. + Largest element of DIIS residual : -0.10134358E-03. + The total correlation energy is -1.939898657947 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13283154E-03. + Largest element of DIIS residual : 0.75063849E-04. + The total correlation energy is -1.939892440550 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.49464281E-04. + Largest element of DIIS residual : 0.38950089E-04. + The total correlation energy is -1.939877312066 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.76091238E-04. + Largest element of DIIS residual : 0.37123369E-04. + The total correlation energy is -1.939892301622 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.67311543E-04. + Largest element of DIIS residual : 0.34017652E-04. + The total correlation energy is -1.939889615995 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.49738228E-04. + Largest element of DIIS residual : 0.27048952E-04. + The total correlation energy is -1.939886708860 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.38915633E-04. + Largest element of DIIS residual : 0.11178255E-04. + The total correlation energy is -1.939890246230 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27763552E-04. + Largest element of DIIS residual : 0.94762916E-05. + The total correlation energy is -1.939887503882 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.72898496E-05. + Largest element of DIIS residual : -0.60725386E-05. + The total correlation energy is -1.939885927521 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.80453894E-05. + Largest element of DIIS residual : -0.25325990E-05. + The total correlation energy is -1.939888084221 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.32640920E-05. + Largest element of DIIS residual : -0.11465430E-05. + The total correlation energy is -1.939886937652 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.17616285E-05. + Largest element of DIIS residual : -0.11023757E-05. + The total correlation energy is -1.939886585293 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.81410123E-06. + Largest element of DIIS residual : -0.51247308E-06. + The total correlation energy is -1.939887031500 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.75612640E-06. + Largest element of DIIS residual : -0.40296993E-06. + The total correlation energy is -1.939887045718 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.38168893E-06. + Largest element of DIIS residual : -0.25374185E-06. + The total correlation energy is -1.939887062058 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.26989194E-06. + Largest element of DIIS residual : -0.24267211E-06. + The total correlation energy is -1.939887211738 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.15237747E-06. + Largest element of DIIS residual : -0.18942031E-06. + The total correlation energy is -1.939887128894 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.16149116E-06. + Largest element of DIIS residual : 0.84890538E-07. + The total correlation energy is -1.939887153634 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.88938353E-07. + Largest element of DIIS residual : -0.89749520E-07. + The total correlation energy is -1.939887188748 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.87627743E-07. + Largest element of DIIS residual : 0.75677461E-07. + The total correlation energy is -1.939887176883 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.65679572E-07. + Largest element of DIIS residual : 0.52086704E-07. + The total correlation energy is -1.939887169885 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.57425400E-07. + Largest element of DIIS residual : 0.27921689E-07. + The total correlation energy is -1.939887180221 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.40126877E-07. + Largest element of DIIS residual : 0.34107654E-07. + The total correlation energy is -1.939887166524 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : -0.20303660E-07. + Largest element of DIIS residual : 0.14249078E-07. + The total correlation energy is -1.939887174309 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : 0.13443486E-07. + Largest element of DIIS residual : -0.47923933E-08. + The total correlation energy is -1.939887176988 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : 0.68344320E-08. + Largest element of DIIS residual : 0.55170319E-08. + Amplitude equations converged in 38iterations. + The total correlation energy is -1.939887175446 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.11355 [ 8 32 ] 0.10301 [ 8 29 ]-0.09569 +[ 24 247 ]-0.06880 [ 9 28 ] 0.05305 [ 21 183 ] 0.05134 +[ 9 25 ]-0.05113 [ 22 247 ]-0.04987 [ 12 116 ]-0.04833 +[ 9 29 ]-0.04481 [ 8 25 ] 0.03995 [ 18 182 ]-0.03991 +[ 7 28 ] 0.03923 [ 19 183 ]-0.03922 [ 23 248 ]-0.03672 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2916271392. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06477 [ 15 15 116 116]-0.04969 [ 21 21 183 183]-0.04421 +[ 24 15 247 116]-0.04104 [ 15 24 116 247]-0.04104 [ 24 21 247 183] 0.03631 +[ 21 24 183 247] 0.03631 [ 9 9 28 28]-0.03485 [ 21 15 183 116] 0.03136 +[ 15 21 116 183] 0.03136 [ 21 9 183 28]-0.03089 [ 9 21 28 183]-0.03089 +[ 9 9 25 25]-0.03049 [ 24 8 247 32]-0.02945 [ 8 24 32 247]-0.02945 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6910528627. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.136617971995 -1715.468862681923 DIIS + 1 -1.680154218950 -1715.012398928877 DIIS + 2 -2.091426010547 -1715.423670720475 DIIS + 3 -1.917954363348 -1715.250199073275 DIIS + 4 -1.914817343226 -1715.247062053153 DIIS + 5 -1.938625415321 -1715.270870125248 DIIS + 6 -1.939785368701 -1715.272030078628 DIIS + 7 -1.939022533100 -1715.271267243027 DIIS + 8 -1.939898324835 -1715.272143034762 DIIS + 9 -1.940099395379 -1715.272344105307 DIIS + 10 -1.939807256135 -1715.272051966062 DIIS + 11 -1.939894742142 -1715.272139452069 DIIS + 12 -1.939896609750 -1715.272141319677 DIIS + 13 -1.939851539362 -1715.272096249289 DIIS + 14 -1.939898657947 -1715.272143367874 DIIS + 15 -1.939892440550 -1715.272137150477 DIIS + 16 -1.939877312066 -1715.272122021993 DIIS + 17 -1.939892301622 -1715.272137011550 DIIS + 18 -1.939889615995 -1715.272134325922 DIIS + 19 -1.939886708860 -1715.272131418787 DIIS + 20 -1.939890246230 -1715.272134956157 DIIS + 21 -1.939887503882 -1715.272132213809 DIIS + 22 -1.939885927521 -1715.272130637449 DIIS + 23 -1.939888084221 -1715.272132794148 DIIS + 24 -1.939886937652 -1715.272131647579 DIIS + 25 -1.939886585293 -1715.272131295220 DIIS + 26 -1.939887031500 -1715.272131741428 DIIS + 27 -1.939887045718 -1715.272131755645 DIIS + 28 -1.939887062058 -1715.272131771986 DIIS + 29 -1.939887211738 -1715.272131921666 DIIS + 30 -1.939887128894 -1715.272131838821 DIIS + 31 -1.939887153634 -1715.272131863561 DIIS + 32 -1.939887188748 -1715.272131898675 DIIS + 33 -1.939887176883 -1715.272131886810 DIIS + 34 -1.939887169885 -1715.272131879812 DIIS + 35 -1.939887180221 -1715.272131890148 DIIS + 36 -1.939887166524 -1715.272131876451 DIIS + 37 -1.939887174309 -1715.272131884236 DIIS + 38 -1.939887175446 -1715.272131885373 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272131885373 + E(CCSD + T(CCSD)) = -1715.446539052246 + E(CCSD(T)) = -1715.409390595166 + @CHECKOUT-I, Total execution time (CPU/WALL): 158004.61/ 5216.86 seconds. +--executable xvcc finished with status 0 in 5216.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.10049777E+00. + Largest element of DIIS residual : 0.10049777E+00. + Convergence information after 2 iterations: + Largest element of residual vector : -0.10896420E+00. + Largest element of DIIS residual : -0.11804779E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.18591913E-01. + Largest element of DIIS residual : 0.11106036E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.78893986E-02. + Largest element of DIIS residual : 0.51046949E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.78263229E-02. + Largest element of DIIS residual : 0.64057170E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.48815550E-02. + Largest element of DIIS residual : 0.34172632E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45603816E-02. + Largest element of DIIS residual : 0.28214609E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.25078578E-02. + Largest element of DIIS residual : 0.14546445E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.16828995E-02. + Largest element of DIIS residual : 0.80118849E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.79510483E-03. + Largest element of DIIS residual : -0.37207962E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.39271725E-03. + Largest element of DIIS residual : -0.27201926E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.22016536E-03. + Largest element of DIIS residual : -0.18078542E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14499085E-03. + Largest element of DIIS residual : -0.12787147E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.10207902E-03. + Largest element of DIIS residual : 0.79935092E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.68143022E-04. + Largest element of DIIS residual : 0.64670922E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.71560179E-04. + Largest element of DIIS residual : 0.72954157E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.53553780E-04. + Largest element of DIIS residual : 0.40718095E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.57605206E-04. + Largest element of DIIS residual : 0.39977811E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.40226910E-04. + Largest element of DIIS residual : 0.22107106E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.28896999E-04. + Largest element of DIIS residual : 0.10793842E-04. + Convergence information after 21 iterations: + Largest element of residual vector : 0.15434601E-04. + Largest element of DIIS residual : 0.62377716E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.48808562E-05. + Largest element of DIIS residual : 0.30262201E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.37803799E-05. + Largest element of DIIS residual : 0.22497315E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15383231E-05. + Largest element of DIIS residual : 0.15842793E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18167176E-05. + Largest element of DIIS residual : 0.12710809E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.12319766E-05. + Largest element of DIIS residual : 0.11751194E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.12075676E-05. + Largest element of DIIS residual : 0.86952700E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.90672410E-06. + Largest element of DIIS residual : 0.51731584E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56013845E-06. + Largest element of DIIS residual : 0.29107832E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.26063224E-06. + Largest element of DIIS residual : -0.88598014E-07. + Convergence information after 31 iterations: + Largest element of residual vector : 0.12451855E-06. + Largest element of DIIS residual : 0.63473695E-07. + Convergence information after 32 iterations: + Largest element of residual vector : 0.56815117E-07. + Largest element of DIIS residual : 0.22340130E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.31109756E-07. + Largest element of DIIS residual : 0.26127429E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.30340399E-07. + Largest element of DIIS residual : 0.23260660E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.19584371E-07. + Largest element of DIIS residual : 0.16932314E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.21440749E-07. + Largest element of DIIS residual : 0.15690389E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.11576390E-07. + Largest element of DIIS residual : 0.75794980E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9590.68/ 462.66 seconds. +--executable xlambda finished with status 0 in 462.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.13 seconds. +--executable xprepfc2f finished with status 0 in 0.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.028 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.332244709927181 0.0000000000D+00 + + + calling reload -8884348817469 -8884348817777 -8884348709691 -8884348614827 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000526 + E(SCF)= -1713.332244709927181 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3068288970 -7110.5203061556 A1 A1 (1) + 2 2 -31.8781101197 -867.4474765345 A1 A1 (1) + 3 109 -27.3688841326 -744.7451993613 B1 B1 (2) + 4 185 -27.3566620901 -744.4126206770 B2 B2 (3) + 5 3 -27.3459831575 -744.1220321496 A1 A1 (1) + 6 110 -20.6775637502 -562.6651149854 E B1 (2) + 7 4 -20.6775634180 -562.6651059438 E A1 (1) + 8 186 -20.6428441220 -561.7203458712 E B2 (3) + 9 5 -20.6428440183 -561.7203430476 E A1 (1) + 10 111 -11.3940177191 -310.0469846200 E B1 (2) + 11 6 -11.3940167080 -310.0469571072 E A1 (1) + 12 187 -11.3723984330 -309.4586939379 E B2 (3) + 13 7 -11.3723977667 -309.4586758060 E A1 (1) + 14 8 -4.0793866840 -111.0057550959 A1 A1 (1) + 15 112 -2.6731414642 -72.7398772650 B1 B1 (2) + 16 188 -2.6656903055 -72.5371209274 B2 B2 (3) + 17 9 -2.6485459405 -72.0705990397 A1 A1 (1) + 18 10 -1.5232533889 -41.4498319805 A1 A1 (1) + 19 113 -1.5231514993 -41.4470594228 B1 B1 (2) + 20 11 -1.4860825555 -40.4383621806 A1 A1 (1) + 21 189 -1.4859462940 -40.4346543169 B2 B2 (3) + 22 12 -0.8425182208 -22.9260863278 A1 A1 (1) + 23 114 -0.8207416437 -22.3335155388 B1 B1 (2) + 24 13 -0.7967694211 -21.6811981992 A1 A1 (1) + 25 190 -0.7939390125 -21.6041788665 B2 B2 (3) + 26 14 -0.7093650614 -19.3028046561 A1 A1 (1) + 27 261 -0.6655265060 -18.1098969188 A2 A2 (4) + 28 191 -0.6614226517 -17.9982253642 B2 B2 (3) + 29 115 -0.6575076389 -17.8916924504 B1 B1 (2) + 30 15 -0.6501775081 -17.6922294500 A1 A1 (1) + 31 116 -0.6482457225 -17.6396628934 B1 B1 (2) + 32 192 -0.6272936444 -17.0695278623 B2 B2 (3) + 33 16 -0.6272764954 -17.0690612130 A1 A1 (1) + 34 262 -0.6192103194 -16.8495694059 A2 A2 (4) + 35 193 -0.6107248748 -16.6186687187 B2 B2 (3) + 36 117 -0.5991135609 -16.3027088053 B1 B1 (2) + 37 17 -0.5986762997 -16.2908103224 A1 A1 (1) + 38 118 -0.4301058499 -11.7037751854 B1 B1 (2) + 39 263 -0.4272414382 -11.6258305802 A2 A2 (4) + 40 18 -0.3562841431 -9.6949844162 A1 A1 (1) + 41 194 -0.3256711460 -8.8619624160 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0088193726 0.2399873304 A1 A1 (1) + 43 20 0.0762801459 2.0756882960 A1 A1 (1) + 44 195 0.1022869673 2.7833698834 B2 B2 (3) + 45 119 0.1028414370 2.7984577729 B1 B1 (2) + 46 264 0.1159548998 3.1552932351 A2 A2 (4) + 47 21 0.1215211743 3.3067592649 A1 A1 (1) + 48 120 0.1280620661 3.4847459809 B1 B1 (2) + 49 196 0.1325780590 3.6076323929 B2 B2 (3) + 50 22 0.1554133390 4.2290119521 A1 A1 (1) + 51 121 0.1724781381 4.6933687433 B1 B1 (2) + 52 197 0.1770785092 4.8185512051 B2 B2 (3) + 53 265 0.2179782515 5.9314897734 A2 A2 (4) + 54 23 0.2611490130 7.1062259169 A1 A1 (1) + 55 24 0.2757121891 7.5025100845 A1 A1 (1) + 56 198 0.2820214904 7.6741949022 B2 B2 (3) + 57 25 0.3537712167 9.6266042141 A1 A1 (1) + 58 26 0.3882545987 10.5649447421 A1 A1 (1) + 59 122 0.3892479460 10.5919750955 B1 B1 (2) + 60 266 0.4209088014 11.4535107722 A2 A2 (4) + 61 199 0.4212589236 11.4630380801 B2 B2 (3) + 62 27 0.4301893090 11.7060462212 A1 A1 (1) + 63 123 0.4306454585 11.7184586819 B1 B1 (2) + 64 124 0.4526871260 12.3182429458 B1 B1 (2) + 65 28 0.4681662537 12.7394514238 A1 A1 (1) + 66 267 0.4768681204 12.9762412548 A2 A2 (4) + 67 200 0.4843144889 13.1788672444 B2 B2 (3) + 68 29 0.5156036330 14.0302881395 A1 A1 (1) + 69 201 0.5318784081 14.4731472860 B2 B2 (3) + 70 125 0.5560083351 15.1297559794 B1 B1 (2) + 71 30 0.5689313400 15.4814088215 A1 A1 (1) + 72 126 0.5764683455 15.6865011661 B1 B1 (2) + 73 31 0.6005203415 16.3409892517 A1 A1 (1) + 74 268 0.6169264737 16.7874228048 A2 A2 (4) + 75 32 0.6509785501 17.7140269126 A1 A1 (1) + 76 202 0.6551640580 17.8279203712 B2 B2 (3) + 77 203 0.6938249416 18.8799364970 B2 B2 (3) + 78 127 0.7171086109 19.5135173506 B1 B1 (2) + 79 33 0.7196774558 19.5834191741 A1 A1 (1) + 80 128 0.7447388933 20.2653755576 B1 B1 (2) + 81 204 0.7638219694 20.7846524592 B2 B2 (3) + 82 34 0.7652104829 20.8224358329 A1 A1 (1) + 83 35 0.7847753992 21.3548242696 A1 A1 (1) + 84 129 0.8272340431 22.5101827092 B1 B1 (2) + 85 205 0.8273011661 22.5120092167 B2 B2 (3) + 86 269 0.8433888476 22.9497772863 A2 A2 (4) + 87 36 0.8507260249 23.1494320319 A1 A1 (1) + 88 270 0.8692035231 23.6522303185 A2 A2 (4) + 89 271 0.8800331657 23.9469198772 A2 A2 (4) + 90 130 0.8833707155 24.0377392248 B1 B1 (2) + 91 206 0.8884883356 24.1769967457 B2 B2 (3) + 92 37 0.8905717592 24.2336895861 A1 A1 (1) + 93 38 0.9002747123 24.4977203620 A1 A1 (1) + 94 207 0.9121180417 24.8199937381 B2 B2 (3) + 95 131 0.9367333906 25.4898114346 B1 B1 (2) + 96 208 0.9425610483 25.6483900643 B2 B2 (3) + 97 39 0.9736271842 26.4937425973 A1 A1 (1) + 98 132 0.9799631514 26.6661530311 B1 B1 (2) + 99 272 0.9985309538 27.1714086217 A2 A2 (4) + 100 133 1.0725245929 29.1848779021 B1 B1 (2) + 101 209 1.0878398484 29.6016271915 B2 B2 (3) + 102 40 1.1037587790 30.0348033159 A1 A1 (1) + 103 41 1.1189369934 30.4478235286 A1 A1 (1) + 104 273 1.1413868536 31.0587152815 A2 A2 (4) + 105 42 1.1534376875 31.3866351427 A1 A1 (1) + 106 210 1.1784922970 32.0684057279 B2 B2 (3) + 107 134 1.2062980260 32.8250380788 B1 B1 (2) + 108 211 1.2621737536 34.3454939276 B2 B2 (3) + 109 135 1.2771106969 34.7519488183 B1 B1 (2) + 110 43 1.2922824554 35.1647933541 A1 A1 (1) + 111 44 1.3473642682 36.6636456826 A1 A1 (1) + 112 212 1.4316896439 38.9582558088 B2 B2 (3) + 113 45 1.4430452200 39.2672567437 A1 A1 (1) + 114 274 1.4501004455 39.4592391909 A2 A2 (4) + 115 136 1.4787315357 40.2383307636 B1 B1 (2) + 116 46 1.4991740408 40.7945996062 A1 A1 (1) + 117 213 1.5046386755 40.9432998765 B2 B2 (3) + 118 137 1.5165484370 41.2673809647 B1 B1 (2) + 119 47 1.6699112505 45.4405952801 A1 A1 (1) + 120 138 1.6924181762 46.0530398670 B1 B1 (2) + 121 214 1.7611700406 47.9238732066 B2 B2 (3) + 122 275 1.7616103411 47.9358543925 A2 A2 (4) + 123 48 1.7864712545 48.6123542389 A1 A1 (1) + 124 276 1.8055424474 49.1313077806 A2 A2 (4) + 125 139 1.8099338709 49.2508044910 B1 B1 (2) + 126 49 1.8326172450 49.8680504793 A1 A1 (1) + 127 140 1.8582292728 50.5649891873 B1 B1 (2) + 128 277 1.8637694473 50.7157449996 A2 A2 (4) + 129 215 1.8669540588 50.8024026840 B2 B2 (3) + 130 216 1.8932440270 51.5177890891 B2 B2 (3) + 131 50 1.9012534234 51.7357358454 A1 A1 (1) + 132 51 2.0076099530 54.6298441476 A1 A1 (1) + 133 217 2.1612939746 58.8117989836 B2 B2 (3) + 134 141 2.1828645408 59.3987639310 B1 B1 (2) + 135 52 2.1960337925 59.7571174866 A1 A1 (1) + 136 218 2.2268803406 60.5964947342 B2 B2 (3) + 137 278 2.2656824896 61.6523548861 A2 A2 (4) + 138 142 2.2706095603 61.7864272977 B1 B1 (2) + 139 53 2.2707476825 61.7901857936 A1 A1 (1) + 140 279 2.3066845588 62.7680779125 A2 A2 (4) + 141 143 2.3269912837 63.3206519897 B1 B1 (2) + 142 54 2.3313151814 63.4383112280 A1 A1 (1) + 143 219 2.3382158758 63.6260886696 B2 B2 (3) + 144 144 2.3784118786 64.7198775109 B1 B1 (2) + 145 280 2.3972851778 65.2334460935 A2 A2 (4) + 146 55 2.3987309531 65.2727876384 A1 A1 (1) + 147 220 2.4033867654 65.3994787325 B2 B2 (3) + 148 56 2.4334291354 66.2169731807 A1 A1 (1) + 149 221 2.4642811510 67.0564992043 B2 B2 (3) + 150 145 2.4793526519 67.4666155948 B1 B1 (2) + 151 281 2.4896202936 67.7460123309 A2 A2 (4) + 152 57 2.4950525348 67.8938311270 A1 A1 (1) + 153 146 2.5058019778 68.1863383419 B1 B1 (2) + 154 58 2.5239341134 68.6797388368 A1 A1 (1) + 155 222 2.5293933706 68.8282927760 B2 B2 (3) + 156 147 2.6651619883 72.5227446860 B1 B1 (2) + 157 59 2.6661363410 72.5492581710 A1 A1 (1) + 158 282 2.7364750388 74.4632714456 A2 A2 (4) + 159 60 2.7416809967 74.6049327614 A1 A1 (1) + 160 223 2.7835021123 75.7429431720 B2 B2 (3) + 161 148 2.7881291888 75.8688523247 B1 B1 (2) + 162 61 2.8211722021 76.7679984295 A1 A1 (1) + 163 224 2.8263633758 76.9092574458 B2 B2 (3) + 164 283 2.8797881862 78.3630204443 A2 A2 (4) + 165 225 2.8864126883 78.5432823110 B2 B2 (3) + 166 62 2.9027220206 78.9870818063 A1 A1 (1) + 167 63 2.9072535651 79.1103914018 A1 A1 (1) + 168 149 2.9106302583 79.2022758951 B1 B1 (2) + 169 226 2.9316978695 79.7755547412 B2 B2 (3) + 170 284 2.9317784085 79.7777463186 A2 A2 (4) + 171 150 2.9324107875 79.7949542247 B1 B1 (2) + 172 227 3.0074990059 81.8382085241 B2 B2 (3) + 173 228 3.0885659911 84.0441533406 B2 B2 (3) + 174 64 3.1194696197 84.8850838267 A1 A1 (1) + 175 285 3.1226735320 84.9722667128 A2 A2 (4) + 176 151 3.1284800416 85.1302698717 B1 B1 (2) + 177 152 3.1434496302 85.5376130855 B1 B1 (2) + 178 65 3.1555093004 85.8657733948 A1 A1 (1) + 179 229 3.1616953565 86.0341045390 B2 B2 (3) + 180 286 3.1819275399 86.5846502399 A2 A2 (4) + 181 153 3.2004709402 87.0892418139 B1 B1 (2) + 182 66 3.2102107792 87.3542763089 A1 A1 (1) + 183 230 3.2501318022 88.4405825713 B2 B2 (3) + 184 154 3.2702242330 88.9873254092 B1 B1 (2) + 185 287 3.2798763810 89.2499737093 A2 A2 (4) + 186 67 3.2959502366 89.6873655568 A1 A1 (1) + 187 288 3.3106097132 90.0862701948 A2 A2 (4) + 188 68 3.3311292145 90.6446342094 A1 A1 (1) + 189 69 3.3467275973 91.0690877868 A1 A1 (1) + 190 155 3.3501730681 91.1628438124 B1 B1 (2) + 191 156 3.3595058427 91.4168015192 B1 B1 (2) + 192 231 3.3608889443 91.4544376274 B2 B2 (3) + 193 289 3.3683997140 91.6588160620 A2 A2 (4) + 194 70 3.4417973139 93.6560662938 A1 A1 (1) + 195 232 3.4482599546 93.8319236882 B2 B2 (3) + 196 290 3.5124255344 95.5779578806 A2 A2 (4) + 197 71 3.5367074119 96.2387013600 A1 A1 (1) + 198 157 3.5439118495 96.4347440738 B1 B1 (2) + 199 233 3.5845918026 97.5417018742 B2 B2 (3) + 200 72 3.6147697725 98.3628861810 A1 A1 (1) + 201 158 3.7299232580 101.4963718270 B1 B1 (2) + 202 234 3.7526839053 102.1157205257 B2 B2 (3) + 203 73 3.7846940106 102.9867597741 A1 A1 (1) + 204 159 3.8428449568 104.5691274660 B1 B1 (2) + 205 291 3.8622557274 105.0973213878 A2 A2 (4) + 206 74 3.8659069879 105.1966772372 A1 A1 (1) + 207 235 3.8763143612 105.4798762614 B2 B2 (3) + 208 75 3.9414387519 107.2520010251 A1 A1 (1) + 209 160 3.9459099329 107.3736680464 B1 B1 (2) + 210 76 4.0504633734 110.2187118014 A1 A1 (1) + 211 236 4.0553597359 110.3519485993 B2 B2 (3) + 212 237 4.0689232210 110.7210297926 B2 B2 (3) + 213 292 4.0899899043 111.2942833870 A2 A2 (4) + 214 161 4.0940594344 111.4050209308 B1 B1 (2) + 215 77 4.1040002978 111.6755255784 A1 A1 (1) + 216 162 4.5724855625 124.4236577316 B1 B1 (2) + 217 78 4.6038137265 125.2761404132 A1 A1 (1) + 218 238 4.6310170724 126.0163810899 B2 B2 (3) + 219 79 4.6355704178 126.1402839174 A1 A1 (1) + 220 293 4.6450056928 126.3970308012 A2 A2 (4) + 221 163 4.6640217016 126.9144827089 B1 B1 (2) + 222 239 4.6658261571 126.9635844374 B2 B2 (3) + 223 294 4.6765669870 127.2558572786 A2 A2 (4) + 224 80 4.8262047656 131.3277082431 A1 A1 (1) + 225 164 4.8622060650 132.3073534052 B1 B1 (2) + 226 81 4.9124535829 133.6746578799 A1 A1 (1) + 227 240 4.9431810522 134.5107948276 B2 B2 (3) + 228 82 5.0372091523 137.0694295100 A1 A1 (1) + 229 241 5.0789555582 138.2054069656 B2 B2 (3) + 230 83 5.1420930639 139.9234658403 A1 A1 (1) + 231 165 5.2846325803 143.8021632711 B1 B1 (2) + 232 166 5.5043936768 149.7821667235 B1 B1 (2) + 233 295 5.5083851836 149.8907811460 A2 A2 (4) + 234 242 5.5085645625 149.8956622940 B2 B2 (3) + 235 84 5.5092095851 149.9132142516 A1 A1 (1) + 236 167 5.5159906428 150.0977362118 B1 B1 (2) + 237 243 5.5380026522 150.6967134389 B2 B2 (3) + 238 85 5.5382587707 150.7036827793 A1 A1 (1) + 239 296 5.5386370645 150.7139766768 A2 A2 (4) + 240 168 5.5451713169 150.8917827237 B1 B1 (2) + 241 86 5.6391441641 153.4489138959 A1 A1 (1) + 242 297 5.7740703442 157.1204419144 A2 A2 (4) + 243 244 5.8509479378 159.2123875890 B2 B2 (3) + 244 169 5.9014541295 160.5867309340 B1 B1 (2) + 245 298 5.9026748090 160.6199473133 A2 A2 (4) + 246 87 5.9171990319 161.0151715102 A1 A1 (1) + 247 245 5.9251526078 161.2315993142 B2 B2 (3) + 248 299 5.9253031442 161.2356956175 A2 A2 (4) + 249 88 5.9328390165 161.4407571274 A1 A1 (1) + 250 170 5.9402322929 161.6419384082 B1 B1 (2) + 251 246 6.0329428426 164.1647207213 B2 B2 (3) + 252 89 6.3526487781 172.8643615064 A1 A1 (1) + 253 300 6.7248537601 182.9925739756 A2 A2 (4) + 254 90 6.7406677318 183.4228940229 A1 A1 (1) + 255 171 6.7407858547 183.4261083103 B1 B1 (2) + 256 247 6.7426702172 183.4773844193 B2 B2 (3) + 257 301 6.7443856644 183.5240641128 A2 A2 (4) + 258 172 6.7554105930 183.8240676715 B1 B1 (2) + 259 302 6.7681492773 184.1707048918 A2 A2 (4) + 260 173 6.7720879964 184.2778828876 B1 B1 (2) + 261 248 6.7771506962 184.4156459547 B2 B2 (3) + 262 91 6.7772646578 184.4187470063 A1 A1 (1) + 263 92 6.7943737653 184.8843094902 A1 A1 (1) + 264 249 6.8056001452 185.1897948194 B2 B2 (3) + 265 93 6.8168154763 185.4949794931 A1 A1 (1) + 266 174 6.8282708592 185.8066963081 B1 B1 (2) + 267 250 6.8609677920 186.6964250826 B2 B2 (3) + 268 94 6.9425867509 188.9173898677 A1 A1 (1) + 269 175 6.9577311572 189.3294901139 B1 B1 (2) + 270 303 6.9988157880 190.4474597528 A2 A2 (4) + 271 251 7.0061722684 190.6476397627 B2 B2 (3) + 272 95 7.0647050485 192.2403976837 A1 A1 (1) + 273 96 7.2588787576 197.5241329275 A1 A1 (1) + 274 176 7.2646536354 197.6812753403 B1 B1 (2) + 275 304 7.2670812376 197.7473337561 A2 A2 (4) + 276 252 7.2690181866 197.8000408168 B2 B2 (3) + 277 177 7.2980426103 198.5898355379 B1 B1 (2) + 278 305 7.2994603559 198.6284143586 A2 A2 (4) + 279 97 7.2996703764 198.6341293063 A1 A1 (1) + 280 253 7.3085206976 198.8749587900 B2 B2 (3) + 281 98 7.4611036386 203.0269516960 A1 A1 (1) + 282 178 7.4879958508 203.7587259944 B1 B1 (2) + 283 254 7.5085547170 204.3181611843 B2 B2 (3) + 284 99 7.5317516499 204.9493818195 A1 A1 (1) + 285 100 7.9590018933 216.5754520006 A1 A1 (1) + 286 101 8.0168615625 218.1498936418 A1 A1 (1) + 287 255 8.0214779523 218.2755119956 B2 B2 (3) + 288 179 8.2220635295 223.7337230393 B1 B1 (2) + 289 306 9.0164905301 245.3511807362 A2 A2 (4) + 290 256 9.0185878852 245.4082526713 B2 B2 (3) + 291 102 9.0245646129 245.5708876995 A1 A1 (1) + 292 180 9.0743479623 246.9255615080 B1 B1 (2) + 293 307 9.1464055466 248.8863480594 A2 A2 (4) + 294 181 9.1572401546 249.1811727324 B1 B1 (2) + 295 103 9.1904128949 250.0838488869 A1 A1 (1) + 296 257 9.2801081211 252.5245800757 B2 B2 (3) + 297 104 9.4035865676 255.8845994262 A1 A1 (1) + 298 182 9.5966228754 261.1373844087 B1 B1 (2) + 299 308 9.6614508029 262.9014419979 A2 A2 (4) + 300 105 9.7753137552 265.9998104471 A1 A1 (1) + 301 258 9.8012387127 266.7052644075 B2 B2 (3) + 302 259 10.0364426013 273.1054875953 B2 B2 (3) + 303 106 10.1667764165 276.6520510118 A1 A1 (1) + 304 183 10.2542787628 279.0331109060 B1 B1 (2) + 305 107 14.5142165447 394.9519111484 A1 A1 (1) + 306 260 14.5606633370 396.2157926220 B2 B2 (3) + 307 108 14.5633003072 396.2875482288 A1 A1 (1) + 308 184 14.9378418007 406.4793404080 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 21.99/ 3.45 seconds. +--executable xvscf finished with status 0 in 3.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24851247 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52781930 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102049789 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82220111 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3068289 1 155 2.2706096 2 + 2 -31.8781101 1 156 2.3269913 2 + 3 -27.3459832 1 157 2.3784119 2 + 4 -20.6775634 1 158 2.4793527 2 + 5 -20.6428440 1 159 2.5058020 2 + 6 -11.3940167 1 160 2.6651620 2 + 7 -11.3723978 1 161 2.7881292 2 + 8 -4.0793867 1 162 2.9106303 2 + 9 -2.6485459 1 163 2.9324108 2 + 10 -1.5232534 1 164 3.1284800 2 + 11 -1.4860826 1 165 3.1434496 2 + 12 -0.8425182 1 166 3.2004709 2 + 13 -0.7967694 1 167 3.2702242 2 + 14 -0.7093651 1 168 3.3501731 2 + 15 -0.6501775 1 169 3.3595058 2 + 16 -0.6272765 1 170 3.5439118 2 + 17 -0.5986763 1 171 3.7299233 2 + 18 -0.3562841 1 172 3.8428450 2 + 19 -27.3688841 2 173 3.9459099 2 + 20 -20.6775638 2 174 4.0940594 2 + 21 -11.3940177 2 175 4.5724856 2 + 22 -2.6731415 2 176 4.6640217 2 + 23 -1.5231515 2 177 4.8622061 2 + 24 -0.8207416 2 178 5.2846326 2 + 25 -0.6575076 2 179 5.5043937 2 + 26 -0.6482457 2 180 5.5159906 2 + 27 -0.5991136 2 181 5.5451713 2 + 28 -0.4301058 2 182 5.9014541 2 + 29 -27.3566621 3 183 5.9402323 2 + 30 -20.6428441 3 184 6.7407859 2 + 31 -11.3723984 3 185 6.7554106 2 + 32 -2.6656903 3 186 6.7720880 2 + 33 -1.4859463 3 187 6.8282709 2 + 34 -0.7939390 3 188 6.9577312 2 + 35 -0.6614227 3 189 7.2646536 2 + 36 -0.6272936 3 190 7.2980426 2 + 37 -0.6107249 3 191 7.4879959 2 + 38 -0.3256711 3 192 8.2220635 2 + 39 -0.6655265 4 193 9.0743480 2 + 40 -0.6192103 4 194 9.1572402 2 + 41 -0.4272414 4 195 9.5966229 2 + 42 0.0088194 1 196 10.2542788 2 + 43 0.0762801 1 197 14.9378418 2 + 44 0.1215212 1 198 0.1022870 3 + 45 0.1554133 1 199 0.1325781 3 + 46 0.2611490 1 200 0.1770785 3 + 47 0.2757122 1 201 0.2820215 3 + 48 0.3537712 1 202 0.4212589 3 + 49 0.3882546 1 203 0.4843145 3 + 50 0.4301893 1 204 0.5318784 3 + 51 0.4681663 1 205 0.6551641 3 + 52 0.5156036 1 206 0.6938249 3 + 53 0.5689313 1 207 0.7638220 3 + 54 0.6005203 1 208 0.8273012 3 + 55 0.6509786 1 209 0.8884883 3 + 56 0.7196775 1 210 0.9121180 3 + 57 0.7652105 1 211 0.9425610 3 + 58 0.7847754 1 212 1.0878398 3 + 59 0.8507260 1 213 1.1784923 3 + 60 0.8905718 1 214 1.2621738 3 + 61 0.9002747 1 215 1.4316896 3 + 62 0.9736272 1 216 1.5046387 3 + 63 1.1037588 1 217 1.7611700 3 + 64 1.1189370 1 218 1.8669541 3 + 65 1.1534377 1 219 1.8932440 3 + 66 1.2922825 1 220 2.1612940 3 + 67 1.3473643 1 221 2.2268803 3 + 68 1.4430452 1 222 2.3382159 3 + 69 1.4991740 1 223 2.4033868 3 + 70 1.6699113 1 224 2.4642812 3 + 71 1.7864713 1 225 2.5293934 3 + 72 1.8326172 1 226 2.7835021 3 + 73 1.9012534 1 227 2.8263634 3 + 74 2.0076100 1 228 2.8864127 3 + 75 2.1960338 1 229 2.9316979 3 + 76 2.2707477 1 230 3.0074990 3 + 77 2.3313152 1 231 3.0885660 3 + 78 2.3987310 1 232 3.1616954 3 + 79 2.4334291 1 233 3.2501318 3 + 80 2.4950525 1 234 3.3608889 3 + 81 2.5239341 1 235 3.4482600 3 + 82 2.6661363 1 236 3.5845918 3 + 83 2.7416810 1 237 3.7526839 3 + 84 2.8211722 1 238 3.8763144 3 + 85 2.9027220 1 239 4.0553597 3 + 86 2.9072536 1 240 4.0689232 3 + 87 3.1194696 1 241 4.6310171 3 + 88 3.1555093 1 242 4.6658262 3 + 89 3.2102108 1 243 4.9431811 3 + 90 3.2959502 1 244 5.0789556 3 + 91 3.3311292 1 245 5.5085646 3 + 92 3.3467276 1 246 5.5380027 3 + 93 3.4417973 1 247 5.8509479 3 + 94 3.5367074 1 248 5.9251526 3 + 95 3.6147698 1 249 6.0329428 3 + 96 3.7846940 1 250 6.7426702 3 + 97 3.8659070 1 251 6.7771507 3 + 98 3.9414388 1 252 6.8056001 3 + 99 4.0504634 1 253 6.8609678 3 + 100 4.1040003 1 254 7.0061723 3 + 101 4.6038137 1 255 7.2690182 3 + 102 4.6355704 1 256 7.3085207 3 + 103 4.8262048 1 257 7.5085547 3 + 104 4.9124536 1 258 8.0214780 3 + 105 5.0372092 1 259 9.0185879 3 + 106 5.1420931 1 260 9.2801081 3 + 107 5.5092096 1 261 9.8012387 3 + 108 5.5382588 1 262 10.0364426 3 + 109 5.6391442 1 263 14.5606633 3 + 110 5.9171990 1 264 0.1159549 4 + 111 5.9328390 1 265 0.2179783 4 + 112 6.3526488 1 266 0.4209088 4 + 113 6.7406677 1 267 0.4768681 4 + 114 6.7772647 1 268 0.6169265 4 + 115 6.7943738 1 269 0.8433888 4 + 116 6.8168155 1 270 0.8692035 4 + 117 6.9425868 1 271 0.8800332 4 + 118 7.0647050 1 272 0.9985310 4 + 119 7.2588788 1 273 1.1413869 4 + 120 7.2996704 1 274 1.4501004 4 + 121 7.4611036 1 275 1.7616103 4 + 122 7.5317516 1 276 1.8055424 4 + 123 7.9590019 1 277 1.8637694 4 + 124 8.0168616 1 278 2.2656825 4 + 125 9.0245646 1 279 2.3066846 4 + 126 9.1904129 1 280 2.3972852 4 + 127 9.4035866 1 281 2.4896203 4 + 128 9.7753138 1 282 2.7364750 4 + 129 10.1667764 1 283 2.8797882 4 + 130 14.5142165 1 284 2.9317784 4 + 131 14.5633003 1 285 3.1226735 4 + 132 0.1028414 2 286 3.1819275 4 + 133 0.1280621 2 287 3.2798764 4 + 134 0.1724781 2 288 3.3106097 4 + 135 0.3892479 2 289 3.3683997 4 + 136 0.4306455 2 290 3.5124255 4 + 137 0.4526871 2 291 3.8622557 4 + 138 0.5560083 2 292 4.0899899 4 + 139 0.5764683 2 293 4.6450057 4 + 140 0.7171086 2 294 4.6765670 4 + 141 0.7447389 2 295 5.5083852 4 + 142 0.8272340 2 296 5.5386371 4 + 143 0.8833707 2 297 5.7740703 4 + 144 0.9367334 2 298 5.9026748 4 + 145 0.9799632 2 299 5.9253031 4 + 146 1.0725246 2 300 6.7248538 4 + 147 1.2062980 2 301 6.7443857 4 + 148 1.2771107 2 302 6.7681493 4 + 149 1.4787315 2 303 6.9988158 4 + 150 1.5165484 2 304 7.2670812 4 + 151 1.6924182 2 305 7.2994604 4 + 152 1.8099339 2 306 9.0164905 4 + 153 1.8582293 2 307 9.1464055 4 + 154 2.1828645 2 308 9.6614508 4 +------------------------------------------------------------------------ + -261.30682889704281 -31.878110119695762 -27.345983157533926 -20.677563417955419 -20.642844018272513 -11.394016707993112 -11.372397766662425 -4.0793866840250104 -2.6485459405084124 -1.5232533888911657 -1.4860825554570827 -0.84251822080510586 -0.79676942110789373 -0.70936506139092270 -0.65017750806594099 -0.62727649535645980 -0.59867629965466662 -0.35628414306173939 -27.368884132560616 -20.677563750226561 -11.394017719071144 -2.6731414642072524 -1.5231514992657893 -0.82074164369029612 -0.65750763889450192 -0.64824572253686119 -0.59911356088105761 -0.43010584994199552 -27.356662090064752 -20.642844122037829 -11.372398432998301 -2.6656903054537260 -1.4859462939653487 -0.79393901254382870 -0.66142265167609882 -0.62729364440689617 -0.61072487475000703 -0.32567114599611008 -0.66552650604169561 -0.61921031938178694 -0.42724143823581218 8.8193726465067412E-003 7.6280145903813740E-002 0.12152117429174437 0.15541333896636478 0.26114901298771709 0.27571218905580142 0.35377121672214284 0.38825459870320128 0.43018930898012914 0.46816625367815734 0.51560363298250211 0.56893134001689505 0.60052034148608013 0.65097855012495354 0.71967745579782749 0.76521048293638483 0.78477539916660954 0.85072602490097693 0.89057175924808085 0.90027471231110778 0.97362718417838201 1.1037587789782790 1.1189369934269600 1.1534376875051593 1.2922824553666790 1.3473642682434026 1.4430452199530681 1.4991740407510505 1.6699112504551030 1.7864712544848840 1.8326172450058162 1.9012534234240943 2.0076099529569831 2.1960337924820212 2.2707476825147217 2.3313151814246784 2.3987309531041419 2.4334291354235762 2.4950525347782704 2.5239341134260398 2.6661363409773684 2.7416809966879860 2.8211722021275789 2.9027220206052240 2.9072535651296736 3.1194696197127012 3.1555093003748094 3.2102107792473982 3.2959502366482756 3.3311292144536524 3.3467275973482473 3.4417973139054121 3.5367074119425324 3.6147697724545269 3.7846940105986073 3.8659069879247805 3.9414387518823113 4.0504633734066946 4.1040002978452712 4.6038137264718095 4.6355704178353392 4.8262047655783293 4.9124535829320433 5.0372091523275442 5.1420930639031530 5.5092095851183132 5.5382587707496986 5.6391441640532838 5.9171990318642322 5.9328390164607399 6.3526487780983913 6.7406677318311319 6.7772646577875593 6.7943737652879967 6.8168154763157380 6.9425867509438692 7.0647050485370233 7.2588787576121705 7.2996703764154161 7.4611036385597114 7.5317516499179877 7.9590018933237161 8.0168615624943822 9.0245646128921653 9.1904128948791790 9.4035865676052364 9.7753137551669660 10.166776416513581 14.514216544696636 14.563300307208182 0.10284143704777407 0.12806206614612031 0.17247813807734338 0.38924794597351697 0.43064545854531666 0.45268712599714522 0.55600833507940761 0.57646834545314929 0.71710861089937017 0.74473889326918841 0.82723404313327875 0.88337071553761748 0.93673339057934135 0.97996315141900192 1.0725245928550924 1.2062980259502560 1.2771106969270860 1.4787315356987425 1.5165484370311348 1.6924181762467834 1.8099338709466850 1.8582292728003313 2.1828645408368619 2.2706095603228409 2.3269912837162110 2.3784118785710731 2.4793526519037425 2.5058019777810965 2.6651619882711834 2.7881291887845236 2.9106302583303503 2.9324107874894141 3.1284800416182228 3.1434496301822534 3.2004709401824676 3.2702242330401439 3.3501730680997515 3.3595058426623168 3.5439118495460731 3.7299232580344457 3.8428449567895022 3.9459099329138816 4.0940594343629604 4.5724855624801020 4.6640217016261749 4.8622060650251058 5.2846325803168073 5.5043936767848018 5.5159906427913326 5.5451713169320547 5.9014541294524445 5.9402322929386973 6.7407858547286557 6.7554105930366806 6.7720879963625995 6.8282708591761416 6.9577311572459992 7.2646536353709470 7.2980426102830434 7.4879958508248530 8.2220635294604314 9.0743479623306360 9.1572401545909603 9.5966228754360863 10.254278762833986 14.937841800721372 0.10228696727587855 0.13257805896588029 0.17707850917546941 0.28202149039586050 0.42125892357541328 0.48431448892786783 0.53187840813874077 0.65516405796520760 0.69382494155078689 0.76382196942035430 0.82730116605215120 0.88848833557346807 0.91211804167617649 0.94256104833877596 1.0878398483590872 1.1784922970110543 1.2621737536364526 1.4316896438554889 1.5046386754619039 1.7611700405725346 1.8669540587913842 1.8932440270238775 2.1612939746235260 2.2268803406090556 2.3382158758438076 2.4033867654258705 2.4642811509660252 2.5293933705691054 2.7835021122820067 2.8263633757700979 2.8864126882641616 2.9316978695454154 3.0074990058792772 3.0885659911204719 3.1616953564720625 3.2501318022393866 3.3608889442730012 3.4482599546269683 3.5845918026424739 3.7526839052843748 3.8763143611963473 4.0553597359305922 4.0689232210303317 4.6310170724309572 4.6658261570570625 4.9431810522226964 5.0789555581965162 5.5085645625058950 5.5380026521873242 5.8509479378023714 5.9251526077941019 6.0329428426392795 6.7426702171741670 6.7771506962306347 6.8056001452478867 6.8609677919796921 7.0061722684289727 7.2690181865883909 7.3085206976269177 7.5085547170050324 8.0214779523320647 9.0185878852211303 9.2801081210635079 9.8012387127483809 10.036442601271141 14.560663337022612 0.11595489978107699 0.21797825146366137 0.42090880143295784 0.47686812037708975 0.61692647367512354 0.84338884756324539 0.86920352305630377 0.88003316572106782 0.99853095383886792 1.1413868536160885 1.4501004454960573 1.7616103410782848 1.8055424473785648 1.8637694472985413 2.2656824895606467 2.3066845588035436 2.3972851778469688 2.4896202936480489 2.7364750388100547 2.8797881861569730 2.9317784085391643 3.1226735320207442 3.1819275399240379 3.2798763810463107 3.3106097132411296 3.3683997139944695 3.5124255344039512 3.8622557274251377 4.0899899042604559 4.6450056927732382 4.6765669869851623 5.5083851836078903 5.5386370645450258 5.7740703441914230 5.9026748090044956 5.9253031441787396 6.7248537601203324 6.7443856644479485 6.7681492772539427 6.9988157879837409 7.2670812376311904 7.2994603559397095 9.0164905300696390 9.1464055465610858 9.6614508028980826 + @CHECKOUT-I, Total execution time (CPU/WALL): 659.45/ 135.84 seconds. +--executable xvtran finished with status 0 in 135.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.41/ 34.00 seconds. +--executable xintprc finished with status 0 in 34.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.53/ 6.59 seconds. +--executable xfillfc finished with status 0 in 6.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00141 2.00138 2.00058 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98044 1.98031 1.98018 1.98014 1.96117 1.96115 1.96037 + 1.96015 1.95032 1.93808 1.93797 1.93774 1.93751 1.93645 1.93397 + 1.93161 1.93150 1.93052 1.92832 1.91597 1.89705 1.88832 1.88405 + 1.87483 0.12688 0.11553 0.11434 0.10246 0.08087 0.07704 0.07321 + 0.07043 0.06426 0.02755 0.02662 0.02617 0.02569 0.02358 0.02352 + 0.01836 0.01730 0.01728 0.01447 0.01292 0.01259 0.01226 0.01212 + 0.01176 0.01151 0.00978 0.00968 0.00918 0.00917 0.00899 0.00890 + 0.00879 0.00855 0.00837 0.00829 0.00814 0.00803 0.00802 0.00801 + 0.00787 0.00755 0.00725 0.00701 0.00700 0.00691 0.00677 0.00673 + 0.00630 0.00621 0.00594 0.00565 0.00556 0.00504 0.00483 0.00455 + 0.00439 0.00428 0.00418 0.00413 0.00365 0.00319 0.00315 0.00299 + 0.00294 0.00287 0.00287 0.00278 0.00264 0.00259 0.00256 0.00249 + 0.00244 0.00238 0.00235 0.00227 0.00216 0.00207 0.00171 0.00171 + 0.00167 0.00163 0.00152 0.00146 0.00145 0.00144 0.00144 0.00141 + 0.00139 0.00136 0.00116 0.00112 0.00111 0.00108 0.00107 0.00095 + 0.00094 0.00091 0.00089 0.00088 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00059 0.00059 0.00058 0.00057 0.00056 0.00054 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00027 + 0.00026 0.00025 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00022 0.00022 0.00021 0.00021 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00004 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1120.12/ 171.61 seconds. +--executable xdens finished with status 0 in 171.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.01/ 58.57 seconds. +--executable xanti finished with status 0 in 58.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 902.95/ 29.54 seconds. +--executable xbcktrn finished with status 0 in 29.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2669032927 + C #2 y -2.0520975808 + C #2 z 1.3959187696 + C #3 x 2.7148732583 + C #3 z -0.1997650084 + O #4 y 2.6403561078 + O #4 z -1.6906784499 + O #5 x -3.3117849158 + O #5 z 0.2276213959 + + + FE#1 0.0000000000 0.0000000000 0.2669032927 + C #2 1 0.0000000000 -1.0260487904 0.6979593848 + C #2 2 0.0000000000 1.0260487904 0.6979593848 + C #3 1 1.3574366291 0.0000000000 -0.0998825042 + C #3 2 -1.3574366291 0.0000000000 -0.0998825042 + O #4 1 0.0000000000 1.3201780539 -0.8453392249 + O #4 2 0.0000000000 -1.3201780539 -0.8453392249 + O #5 1 -1.6558924579 0.0000000000 0.1138106980 + O #5 2 1.6558924579 0.0000000000 0.1138106980 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -36.4724289679 + C #2 y -21.4574369172 + C #2 z -0.0405230918 + C #3 x 11.1599138502 + C #3 z -5.9618266481 + O #4 y -93.1499635574 + O #4 z 53.9678755682 + O #5 x 108.4855553839 + O #5 z -11.4930968605 + + + FE#1 0.0000000000 0.0000000000 -36.4724289679 + C #2 1 0.0000000000 -10.7287184586 -0.0202615459 + C #2 2 0.0000000000 10.7287184586 -0.0202615459 + C #3 1 5.5799569251 0.0000000000 -2.9809133240 + C #3 2 -5.5799569251 0.0000000000 -2.9809133240 + O #4 1 0.0000000000 -46.5749817787 26.9839377841 + O #4 2 0.0000000000 46.5749817787 26.9839377841 + O #5 1 54.2427776920 0.0000000000 -5.7465484303 + O #5 2 -54.2427776920 0.0000000000 -5.7465484303 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2018074780 + C #2 y -0.7506959551 + C #2 z 0.5287256623 + C #3 x 1.0081455456 + C #3 z -0.0840433377 + O #4 y 1.1612962764 + O #4 z -0.7471431528 + O #5 x -1.4863460341 + O #5 z 0.1006533502 + + + FE#1 0.0000000000 0.0000000000 0.2018074780 + C #2 1 0.0000000000 -0.3753479775 0.2643628311 + C #2 2 0.0000000000 0.3753479775 0.2643628311 + C #3 1 0.5040727728 0.0000000000 -0.0420216688 + C #3 2 -0.5040727728 0.0000000000 -0.0420216688 + O #4 1 0.0000000000 0.5806481382 -0.3735715764 + O #4 2 0.0000000000 -0.5806481382 -0.3735715764 + O #5 1 -0.7431730171 0.0000000000 0.0503266751 + O #5 2 0.7431730171 0.0000000000 0.0503266751 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.92545430 -4.89401752 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.47 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 19.8945048721 + C #2 y 7.6014976400 + C #2 z 2.3600699783 + C #3 x -0.4216982696 + C #3 z 2.0243411909 + O #4 y 52.2730872905 + O #4 z -30.5770931572 + O #5 x -61.6368413332 + O #5 z 6.2981771159 + + + FE#1 0.0000000000 0.0000000000 19.8945048721 + C #2 1 0.0000000000 3.8007488200 1.1800349892 + C #2 2 0.0000000000 -3.8007488200 1.1800349892 + C #3 1 -0.2108491348 0.0000000000 1.0121705955 + C #3 2 0.2108491348 0.0000000000 1.0121705955 + O #4 1 0.0000000000 26.1365436452 -15.2885465786 + O #4 2 0.0000000000 -26.1365436452 -15.2885465786 + O #5 1 -30.8184206666 0.0000000000 3.1490885579 + O #5 2 30.8184206666 0.0000000000 3.1490885579 + + + Evaluation of 2e integral derivatives required 8060.42 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0023056041 + C #2 y 0.0051302908 + C #2 z 0.0000507127 + C #3 x 0.0058714375 + C #3 z -0.0030672618 + O #4 y -0.0104055350 + O #4 z 0.0047202892 + O #5 x 0.0023999238 + O #5 z 0.0006018639 + + + FE#1 0.0000000000 0.0000000000 -0.0023056041 + C #2 1 0.0000000000 0.0025651454 0.0000253563 + C #2 2 0.0000000000 -0.0025651454 0.0000253563 + C #3 1 0.0029357188 0.0000000000 -0.0015336309 + C #3 2 -0.0029357188 0.0000000000 -0.0015336309 + O #4 1 0.0000000000 -0.0052027675 0.0023601446 + O #4 2 0.0000000000 0.0052027675 0.0023601446 + O #5 1 0.0011999619 0.0000000000 0.0003009320 + O #5 2 -0.0011999619 0.0000000000 0.0003009320 + + + Molecular gradient norm 0.146E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.68882015 -1.75080648 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8065.83/ 407.49 seconds. +--executable xvdint finished with status 0 in 407.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8257135570584999E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.002305604051236 + 0.000000000000000 0.002565145397026 0.000025356344348 + 0.000000000000000 -0.002565145397026 0.000025356344348 + 0.002935718766143 0.000000000000000 -0.001533630899597 + -0.002935718766143 0.000000000000000 -0.001533630899597 + 0.000000000000000 -0.005202767490485 0.002360144623244 + 0.000000000000000 0.005202767490485 0.002360144623244 + 0.001199961878006 0.000000000000000 0.000300931957846 + -0.001199961878006 0.000000000000000 0.000300931957846 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000045 + [RC1 ] 3.383366753529159 -0.002289561342806 + [AC1 ] 1.112791880812462 -0.003914370676618 + [RC1 ] 3.383366753529159 -0.002289561342806 + [AC1 ] 1.112791880812462 -0.003914370676618 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.477597014273405 0.003025140006225 + [AC2 ] 1.632824259965635 0.004690241104819 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.477597014273405 0.003025140006225 + [AC2 ] 1.632824259965635 0.004690241104819 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.562254657085508 0.005696176424403 + [AO1 ] 1.068023334383588 0.002441356795724 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.562254657085508 0.005696176424403 + [AO1 ] 1.068023334383588 0.002441356795724 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.643726725450852 0.001178578205641 + [AO2 ] 1.633947829886999 -0.002122386186648 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.643726725450852 0.001178578205641 + [AO2 ] 1.633947829886999 -0.002122386186648 + [D180 ] 3.141592653589793 0.000000000000000 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.177020 -0.352557 0.149761 -0.043982 -0.205777 + AC1 -0.352557 1.155417 -0.126456 -0.021680 0.390170 + RC2 0.149761 -0.126456 1.785528 0.131928 -0.128872 + AC2 -0.043982 -0.021680 0.131928 1.298645 0.112896 + RO1 -0.205777 0.390170 -0.128872 0.112896 1.125822 + AO1 0.291945 -0.742433 0.122120 0.027529 -0.289609 + RO2 -0.158704 0.109368 -0.747317 -0.067555 0.026037 + AO2 0.017622 0.041335 -0.102617 -0.815811 -0.115103 + + AO1 RO2 AO2 + RC1 0.291945 -0.158704 0.017622 + AC1 -0.742433 0.109368 0.041335 + RC2 0.122120 -0.747317 -0.102617 + AC2 0.027529 -0.067555 -0.815811 + RO1 -0.289609 0.026037 -0.115103 + AO1 0.849270 -0.074995 -0.028806 + RO2 -0.074995 1.597460 0.007189 + AO2 -0.028806 0.007189 0.867994 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.016559 0.002973 0.178231 0.689990 0.568360 + AC1 -0.383344 0.509053 0.339598 0.273711 0.012303 + RC2 0.027858 -0.005421 -0.263904 0.386663 -0.481913 + AC2 0.491050 0.353175 0.167003 -0.016236 0.004334 + RO1 0.054418 -0.001872 -0.763021 0.063627 0.467317 + AO1 -0.433799 0.635831 -0.326471 -0.193852 -0.010023 + RO2 0.043835 0.006700 -0.251794 0.506683 -0.475456 + AO2 0.646376 0.460179 -0.056448 -0.029495 -0.003613 + + 6 7 8 + RC1 0.109196 0.285465 0.274622 + AC1 -0.319598 -0.427039 -0.344980 + RC2 -0.273925 -0.301564 0.617921 + AC2 0.619628 -0.456219 0.117858 + RO1 -0.071788 -0.373819 -0.217958 + AO1 0.261462 0.340353 0.281199 + RO2 0.333228 0.254504 -0.525390 + AO2 -0.492345 0.341640 -0.085100 + The eigenvalues of the Hessian matrix: + 0.22987 0.24970 0.80712 0.90383 1.00038 1.85419 + 2.11365 2.69842 + Gradients along Hessian eigenvectors: + 0.00252 0.00030 -0.01000 -0.00143 -0.00099 0.00671 + -0.00531 0.00304 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01223. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0022895613 0.0013807340 1.7904005733 1.7917813073 + AC1 -0.0039143707 0.3528369575 63.7582782470 64.1111152045 + RC2 0.0030251400 -0.0014594138 1.8402650796 1.8388056658 + AC2 0.0046902411 -0.2949925910 93.5539387826 93.2589461916 + RO1 0.0056961764 -0.0037118739 2.9434183913 2.9397065174 + AO1 0.0024413568 -0.0318239110 61.1932294817 61.1614055707 + RO2 0.0011785782 -0.0012180880 2.9865315530 2.9853134650 + AO2 -0.0021223862 -0.2289379540 93.6183145971 93.3893766431 +-------------------------------------------------------------------------- + Minimum force: 0.001178578 / RMS force: 0.003464362 + Updating structure... + Rotational constants (in cm-1): + 0.0263613647 0.0395172632 0.0501568077 + Rotational constants (in MHz): + 790.2939430875 1184.6979123212 1503.6634774433 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.63001818 + X 0 0.00000000 0.00000000 1.73213997 + C 6 0.00000000 -3.04616788 0.84839125 + C 6 -0.00000000 3.04616788 0.84839125 + C 6 3.46921963 0.00000000 -0.82755819 + C 6 -3.46921963 -0.00000000 -0.82755819 + O 8 0.00000000 -4.86629029 2.04951775 + O 8 -0.00000000 4.86629029 2.04951775 + O 8 5.63155693 0.00000000 -0.96354648 + O 8 -5.63155693 -0.00000000 -0.96354648 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79178 1.67843 0.00000 + C [ 4] 1.79178 1.67843 3.22393 0.00000 + C [ 5] 1.83881 2.28146 2.59909 2.59909 0.00000 + C [ 6] 1.83881 2.28146 2.59909 2.59909 3.67166 + O [ 7] 2.93971 2.58060 1.15399 4.23506 3.50992 + O [ 8] 2.93971 2.58060 4.23506 1.15399 3.50992 + O [ 9] 2.98531 3.30391 3.52118 3.52118 1.14652 + O [10] 2.98531 3.30391 3.52118 3.52118 4.81646 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50992 0.00000 + O [ 8] 3.50992 5.15026 0.00000 + O [ 9] 4.81646 4.24906 4.24906 0.00000 + O [10] 1.14652 4.24906 4.24906 5.96018 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0501568077 0.0395172632 0.0263613647 + Rotational constants (in MHz): + 1503.6634774433 1184.6979123212 790.2939430875 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.46/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.630018184834827 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 583.7893687807 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.34/ 0.11 SECONDS. + @TWOEL-I, 24862724 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102113561 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52808877 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82275617 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 262060779. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3630.83/ 156.34 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3632.88/ 156.49 seconds. +--executable xvmol finished with status 0 in 156.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.33/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.016 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total 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-1713.333010493985512 0.1177707043D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 220 -1713.333010493989150 0.4185769065D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 221 -1713.333010493984148 0.5296445588D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 222 -1713.333010493994152 0.2273450139D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 223 -1713.333010493997335 0.1818310347D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 224 -1713.333010493992788 0.7393444884D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 225 -1713.333010493981419 0.7395393187D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 226 -1713.333010493997335 0.8714302613D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 227 -1713.333010493978691 0.7579348260D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000369 + E(SCF)= -1713.333010493991878 0.6797812313D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3047719129 -7110.4643327706 A1 A1 (1) + 2 2 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-0.8199561324 -22.3121406908 B1 B1 (2) + 24 13 -0.7968659746 -21.6838255525 A1 A1 (1) + 25 190 -0.7946523585 -21.6235899974 B2 B2 (3) + 26 14 -0.7095813236 -19.3086894487 A1 A1 (1) + 27 261 -0.6651660038 -18.1000871535 A2 A2 (4) + 28 191 -0.6609810209 -17.9862079789 B2 B2 (3) + 29 115 -0.6573301934 -17.8868639140 B1 B1 (2) + 30 15 -0.6494903992 -17.6735322662 A1 A1 (1) + 31 116 -0.6479892900 -17.6326850090 B1 B1 (2) + 32 192 -0.6290615418 -17.1176347962 B2 B2 (3) + 33 16 -0.6288611242 -17.1121811556 A1 A1 (1) + 34 262 -0.6208519747 -16.8942411192 A2 A2 (4) + 35 193 -0.6104758698 -16.6118929508 B2 B2 (3) + 36 117 -0.5996633118 -16.3176682895 B1 B1 (2) + 37 17 -0.5980038566 -16.2725122178 A1 A1 (1) + 38 118 -0.4259609349 -11.5909863136 B1 B1 (2) + 39 263 -0.4253100992 -11.5732761739 A2 A2 (4) + 40 18 -0.3563880696 -9.6978124008 A1 A1 (1) + 41 194 -0.3253627443 -8.8535703782 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0088169920 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12.3188236192 B1 B1 (2) + 65 28 0.4679488054 12.7335343554 A1 A1 (1) + 66 267 0.4774837589 12.9929936309 A2 A2 (4) + 67 200 0.4833594106 13.1528782417 B2 B2 (3) + 68 29 0.5162533740 14.0479684921 A1 A1 (1) + 69 201 0.5312776634 14.4568001910 B2 B2 (3) + 70 125 0.5549970027 15.1022362266 B1 B1 (2) + 71 30 0.5680565712 15.4576051505 A1 A1 (1) + 72 126 0.5766834057 15.6923532540 B1 B1 (2) + 73 31 0.6011011359 16.3567934708 A1 A1 (1) + 74 268 0.6165801609 16.7779991558 A2 A2 (4) + 75 32 0.6526551444 17.7596493612 A1 A1 (1) + 76 202 0.6572715065 17.8852669603 B2 B2 (3) + 77 203 0.6924713969 18.8431046733 B2 B2 (3) + 78 127 0.7176178912 19.5273755720 B1 B1 (2) + 79 33 0.7198165848 19.5872050680 A1 A1 (1) + 80 128 0.7456528352 20.2902451833 B1 B1 (2) + 81 204 0.7653929611 20.8274013162 B2 B2 (3) + 82 34 0.7667218828 20.8635631137 A1 A1 (1) + 83 35 0.7890714593 21.4717260093 A1 A1 (1) + 84 205 0.8254957066 22.4628801683 B2 B2 (3) + 85 129 0.8287617131 22.5517527236 B1 B1 (2) + 86 269 0.8419436937 22.9104526509 A2 A2 (4) + 87 36 0.8502672196 23.1369473057 A1 A1 (1) + 88 270 0.8666273589 23.5821293269 A2 A2 (4) + 89 271 0.8836574349 24.0455412564 A2 A2 (4) + 90 130 0.8840801205 24.0570431164 B1 B1 (2) + 91 206 0.8869605710 24.1354241570 B2 B2 (3) + 92 37 0.8901338195 24.2217726400 A1 A1 (1) + 93 38 0.9012958153 24.5255059864 A1 A1 (1) + 94 207 0.9131716032 24.8486626043 B2 B2 (3) + 95 131 0.9363533444 25.4794698516 B1 B1 (2) + 96 208 0.9434638039 25.6729552907 B2 B2 (3) + 97 39 0.9732586480 26.4837142187 A1 A1 (1) + 98 132 0.9803158551 26.6757505859 B1 B1 (2) + 99 272 1.0010795186 27.2407585952 A2 A2 (4) + 100 133 1.0726011285 29.1869605438 B1 B1 (2) + 101 209 1.0920135060 29.7151981889 B2 B2 (3) + 102 40 1.1045565526 30.0565118404 A1 A1 (1) + 103 41 1.1181062014 30.4252165289 A1 A1 (1) + 104 273 1.1411383678 31.0519536383 A2 A2 (4) + 105 42 1.1498198698 31.2881893174 A1 A1 (1) + 106 210 1.1747469773 31.9664903985 B2 B2 (3) + 107 134 1.2075642290 32.8594932161 B1 B1 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1.8667888691 50.7979076447 B2 B2 (3) + 130 216 1.8951751883 51.5703386597 B2 B2 (3) + 131 50 1.9052108381 51.8434225737 A1 A1 (1) + 132 51 2.0088075490 54.6624323926 A1 A1 (1) + 133 217 2.1542170662 58.6192265151 B2 B2 (3) + 134 141 2.1849275719 59.4549018591 B1 B1 (2) + 135 52 2.1972153636 59.7892696721 A1 A1 (1) + 136 218 2.2305121615 60.6953216056 B2 B2 (3) + 137 142 2.2688752251 61.7392336368 B1 B1 (2) + 138 278 2.2690945473 61.7452016984 A2 A2 (4) + 139 53 2.2724401092 61.8362390639 A1 A1 (1) + 140 279 2.3061207184 62.7527350344 A2 A2 (4) + 141 143 2.3277663162 63.3417416966 B1 B1 (2) + 142 54 2.3309768274 63.4291041477 A1 A1 (1) + 143 219 2.3390356656 63.6483962828 B2 B2 (3) + 144 144 2.3769435671 64.6799227256 B1 B1 (2) + 145 280 2.3976453315 65.2432463737 A2 A2 (4) + 146 55 2.3989376711 65.2784127221 A1 A1 (1) + 147 220 2.4003707156 65.3174078442 B2 B2 (3) + 148 56 2.4360682058 66.2887859369 A1 A1 (1) + 149 221 2.4661363198 67.1069809142 B2 B2 (3) + 150 145 2.4781176247 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3.3681956366 91.6532628339 A2 A2 (4) + 194 70 3.4437160289 93.7082771839 A1 A1 (1) + 195 232 3.4491191654 93.8553040015 B2 B2 (3) + 196 290 3.5101891805 95.5171035968 A2 A2 (4) + 197 71 3.5385322858 96.2883587014 A1 A1 (1) + 198 157 3.5481017540 96.5487571700 B1 B1 (2) + 199 233 3.5887485163 97.6548118021 B2 B2 (3) + 200 72 3.6148966340 98.3663382603 A1 A1 (1) + 201 158 3.7295163167 101.4852983902 B1 B1 (2) + 202 234 3.7504401119 102.0546638044 B2 B2 (3) + 203 73 3.7874139286 103.0607725048 A1 A1 (1) + 204 159 3.8438159217 104.5955487636 B1 B1 (2) + 205 291 3.8646161532 105.1615518380 A2 A2 (4) + 206 74 3.8770321515 105.4994083280 A1 A1 (1) + 207 235 3.8782090500 105.5314333635 B2 B2 (3) + 208 160 3.9487886740 107.4520025744 B1 B1 (2) + 209 75 3.9543601066 107.6036089621 A1 A1 (1) + 210 76 4.0488030353 110.1735317047 A1 A1 (1) + 211 236 4.0586202479 110.4406716403 B2 B2 (3) + 212 237 4.0790242096 110.9958916659 B2 B2 (3) + 213 292 4.0906456452 111.3121270049 A2 A2 (4) + 214 161 4.0957074765 111.4498664382 B1 B1 (2) + 215 77 4.1015327105 111.6083791136 A1 A1 (1) + 216 162 4.5736712603 124.4559222104 B1 B1 (2) + 217 78 4.6077455025 125.3831294791 A1 A1 (1) + 218 238 4.6299872863 125.9883591839 B2 B2 (3) + 219 79 4.6393200721 126.2423171970 A1 A1 (1) + 220 293 4.6461874421 126.4291878342 A2 A2 (4) + 221 163 4.6669923987 126.9953194862 B1 B1 (2) + 222 239 4.6680412580 127.0238603991 B2 B2 (3) + 223 294 4.6788522520 127.3180425003 A2 A2 (4) + 224 80 4.8285782142 131.3922930626 A1 A1 (1) + 225 164 4.8640039963 132.3562776018 B1 B1 (2) + 226 81 4.9155061402 133.7577221869 A1 A1 (1) + 227 240 4.9567079156 134.8788794927 B2 B2 (3) + 228 82 5.0368631370 137.0600139531 A1 A1 (1) + 229 241 5.0717420374 138.0091170850 B2 B2 (3) + 230 83 5.1424910432 139.9342954085 A1 A1 (1) + 231 165 5.2922406495 144.0091893589 B1 B1 (2) + 232 166 5.5044349503 149.7832898337 B1 B1 (2) + 233 295 5.5091765347 149.9123149042 A2 A2 (4) + 234 242 5.5093607049 149.9173264298 B2 B2 (3) + 235 84 5.5099945169 149.9345733307 A1 A1 (1) + 236 167 5.5156130846 150.0874623307 B1 B1 (2) + 237 243 5.5372546914 150.6763603911 B2 B2 (3) + 238 85 5.5375376416 150.6840598573 A1 A1 (1) + 239 296 5.5379327232 150.6948105738 A2 A2 (4) + 240 168 5.5453690464 150.8971632152 B1 B1 (2) + 241 86 5.6404173497 153.4835590374 A1 A1 (1) + 242 297 5.7764816387 157.1860565728 A2 A2 (4) + 243 244 5.8504640190 159.1992194894 B2 B2 (3) + 244 169 5.9023889741 160.6121693496 B1 B1 (2) + 245 298 5.9047283204 160.6758261993 A2 A2 (4) + 246 87 5.9182929616 161.0449388515 A1 A1 (1) + 247 299 5.9277749028 161.3029555902 A2 A2 (4) + 248 245 5.9300657942 161.3652939143 B2 B2 (3) + 249 88 5.9372500913 161.5607885769 A1 A1 (1) + 250 170 5.9440652144 161.7462375037 B1 B1 (2) + 251 246 6.0328939673 164.1633907550 B2 B2 (3) + 252 89 6.3509524854 172.8182030347 A1 A1 (1) + 253 300 6.7281833468 183.0831766361 A2 A2 (4) + 254 90 6.7417404068 183.4520829928 A1 A1 (1) + 255 171 6.7417691386 183.4528648250 B1 B1 (2) + 256 247 6.7434303267 183.4980680502 B2 B2 (3) + 257 301 6.7450838165 183.5430617965 A2 A2 (4) + 258 172 6.7583597480 183.9043182583 B1 B1 (2) + 259 302 6.7680741917 184.1686617093 A2 A2 (4) + 260 173 6.7718565515 184.2715849540 B1 B1 (2) + 261 248 6.7771175358 184.4147436127 B2 B2 (3) + 262 91 6.7794691789 184.4787350767 A1 A1 (1) + 263 92 6.8040767990 185.1483424597 A1 A1 (1) + 264 249 6.8085466157 185.2699723554 B2 B2 (3) + 265 93 6.8192817177 185.5620893324 A1 A1 (1) + 266 174 6.8330410344 185.9364993763 B1 B1 (2) + 267 250 6.8665348530 186.8479125153 B2 B2 (3) + 268 94 6.9568634585 189.3058788298 A1 A1 (1) + 269 175 6.9578115659 189.3316781449 B1 B1 (2) + 270 303 7.0031211549 190.5646147417 A2 A2 (4) + 271 251 7.0151653751 190.8923546354 B2 B2 (3) + 272 95 7.0708296845 192.4070575005 A1 A1 (1) + 273 96 7.2598804685 197.5513908658 A1 A1 (1) + 274 176 7.2655614201 197.7059774189 B1 B1 (2) + 275 304 7.2680367380 197.7733342430 A2 A2 (4) + 276 252 7.2700662791 197.8285608642 B2 B2 (3) + 277 177 7.2975123271 198.5754057989 B1 B1 (2) + 278 305 7.2983142949 198.5972284511 A2 A2 (4) + 279 97 7.2989680478 198.6150179734 A1 A1 (1) + 280 253 7.3098898404 198.9122150584 B2 B2 (3) + 281 98 7.4619473520 203.0499103054 A1 A1 (1) + 282 178 7.4892372137 203.7925051961 B1 B1 (2) + 283 254 7.5082304374 204.3093370884 B2 B2 (3) + 284 99 7.5324234150 204.9676614773 A1 A1 (1) + 285 100 7.9621353546 216.6607178169 A1 A1 (1) + 286 101 8.0175416959 218.1684010116 A1 A1 (1) + 287 255 8.0224513876 218.3020005160 B2 B2 (3) + 288 179 8.2257566233 223.8342172308 B1 B1 (2) + 289 306 9.0197077247 245.4387250534 E A2 (4) + 290 256 9.0197147761 245.4389169324 E B2 (3) + 291 102 9.0272415685 245.6437313639 A1 A1 (1) + 292 180 9.0763490381 246.9800135468 B1 B1 (2) + 293 307 9.1498397401 248.9797972177 A2 A2 (4) + 294 181 9.1590861054 249.2314036068 B1 B1 (2) + 295 103 9.1916278083 250.1169083607 A1 A1 (1) + 296 257 9.2818698331 252.5725186964 B2 B2 (3) + 297 104 9.4116897578 256.1050984419 A1 A1 (1) + 298 182 9.6017485664 261.2768615497 B1 B1 (2) + 299 308 9.6602550557 262.8689040623 A2 A2 (4) + 300 105 9.7753978807 266.0020996195 A1 A1 (1) + 301 258 9.7977101494 266.6092473165 B2 B2 (3) + 302 259 10.0399755884 273.2016250618 B2 B2 (3) + 303 106 10.1694734783 276.7254417946 A1 A1 (1) + 304 183 10.2589143188 279.1592507971 B1 B1 (2) + 305 107 14.5592252974 396.1766615756 A1 A1 (1) + 306 108 14.5658240142 396.3562217861 A1 A1 (1) + 307 260 14.6179899770 397.7757298011 B2 B2 (3) + 308 184 14.9396029042 406.5272624698 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1068.29/ 307.19 seconds. +--executable xvscf finished with status 0 in 307.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24862724 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52808877 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102113561 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82275617 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5222832 1 147 3.1306334 2 + 2 -1.4892545 1 148 3.1411651 2 + 3 -0.8420254 1 149 3.1991367 2 + 4 -0.7968660 1 150 3.2729652 2 + 5 -0.7095813 1 151 3.3530183 2 + 6 -0.6494904 1 152 3.3590761 2 + 7 -0.6288611 1 153 3.5481018 2 + 8 -0.5980039 1 154 3.7295163 2 + 9 -0.3563881 1 155 3.8438159 2 + 10 -1.5221787 2 156 3.9487887 2 + 11 -0.8199561 2 157 4.0957075 2 + 12 -0.6573302 2 158 4.5736713 2 + 13 -0.6479893 2 159 4.6669924 2 + 14 -0.5996633 2 160 4.8640040 2 + 15 -0.4259609 2 161 5.2922406 2 + 16 -1.4891237 3 162 5.5044350 2 + 17 -0.7946524 3 163 5.5156131 2 + 18 -0.6609810 3 164 5.5453690 2 + 19 -0.6290615 3 165 5.9023890 2 + 20 -0.6104759 3 166 5.9440652 2 + 21 -0.3253627 3 167 6.7417691 2 + 22 -0.6651660 4 168 6.7583597 2 + 23 -0.6208520 4 169 6.7718566 2 + 24 -0.4253101 4 170 6.8330410 2 + 25 0.0088170 1 171 6.9578116 2 + 26 0.0763575 1 172 7.2655614 2 + 27 0.1215259 1 173 7.2975123 2 + 28 0.1557121 1 174 7.4892372 2 + 29 0.2619164 1 175 8.2257566 2 + 30 0.2761660 1 176 9.0763490 2 + 31 0.3544025 1 177 9.1590861 2 + 32 0.3887064 1 178 9.6017486 2 + 33 0.4296625 1 179 10.2589143 2 + 34 0.4679488 1 180 14.9396029 2 + 35 0.5162534 1 181 0.1023161 3 + 36 0.5680566 1 182 0.1322696 3 + 37 0.6011011 1 183 0.1805512 3 + 38 0.6526551 1 184 0.2827446 3 + 39 0.7198166 1 185 0.4221370 3 + 40 0.7667219 1 186 0.4833594 3 + 41 0.7890715 1 187 0.5312777 3 + 42 0.8502672 1 188 0.6572715 3 + 43 0.8901338 1 189 0.6924714 3 + 44 0.9012958 1 190 0.7653930 3 + 45 0.9732586 1 191 0.8254957 3 + 46 1.1045566 1 192 0.8869606 3 + 47 1.1181062 1 193 0.9131716 3 + 48 1.1498199 1 194 0.9434638 3 + 49 1.2921232 1 195 1.0920135 3 + 50 1.3484479 1 196 1.1747470 3 + 51 1.4481534 1 197 1.2696132 3 + 52 1.5027946 1 198 1.4328236 3 + 53 1.6654039 1 199 1.5054307 3 + 54 1.7893459 1 200 1.7631898 3 + 55 1.8349402 1 201 1.8667889 3 + 56 1.9052108 1 202 1.8951752 3 + 57 2.0088075 1 203 2.1542171 3 + 58 2.1972154 1 204 2.2305122 3 + 59 2.2724401 1 205 2.3390357 3 + 60 2.3309768 1 206 2.4003707 3 + 61 2.3989377 1 207 2.4661363 3 + 62 2.4360682 1 208 2.5299325 3 + 63 2.4905385 1 209 2.7823903 3 + 64 2.5256190 1 210 2.8329073 3 + 65 2.6672939 1 211 2.8876030 3 + 66 2.7420780 1 212 2.9304480 3 + 67 2.8231719 1 213 3.0056872 3 + 68 2.9013566 1 214 3.0944117 3 + 69 2.9098046 1 215 3.1638933 3 + 70 3.1215493 1 216 3.2502841 3 + 71 3.1497873 1 217 3.3606904 3 + 72 3.2149734 1 218 3.4491192 3 + 73 3.2977911 1 219 3.5887485 3 + 74 3.3314522 1 220 3.7504401 3 + 75 3.3496068 1 221 3.8782090 3 + 76 3.4437160 1 222 4.0586202 3 + 77 3.5385323 1 223 4.0790242 3 + 78 3.6148966 1 224 4.6299873 3 + 79 3.7874139 1 225 4.6680413 3 + 80 3.8770322 1 226 4.9567079 3 + 81 3.9543601 1 227 5.0717420 3 + 82 4.0488030 1 228 5.5093607 3 + 83 4.1015327 1 229 5.5372547 3 + 84 4.6077455 1 230 5.8504640 3 + 85 4.6393201 1 231 5.9300658 3 + 86 4.8285782 1 232 6.0328940 3 + 87 4.9155061 1 233 6.7434303 3 + 88 5.0368631 1 234 6.7771175 3 + 89 5.1424910 1 235 6.8085466 3 + 90 5.5099945 1 236 6.8665349 3 + 91 5.5375376 1 237 7.0151654 3 + 92 5.6404173 1 238 7.2700663 3 + 93 5.9182930 1 239 7.3098898 3 + 94 5.9372501 1 240 7.5082304 3 + 95 6.3509525 1 241 8.0224514 3 + 96 6.7417404 1 242 9.0197148 3 + 97 6.7794692 1 243 9.2818698 3 + 98 6.8040768 1 244 9.7977101 3 + 99 6.8192817 1 245 10.0399756 3 + 100 6.9568635 1 246 14.6179900 3 + 101 7.0708297 1 247 0.1170022 4 + 102 7.2598805 1 248 0.2202033 4 + 103 7.2989680 1 249 0.4206310 4 + 104 7.4619474 1 250 0.4774838 4 + 105 7.5324234 1 251 0.6165802 4 + 106 7.9621354 1 252 0.8419437 4 + 107 8.0175417 1 253 0.8666274 4 + 108 9.0272416 1 254 0.8836574 4 + 109 9.1916278 1 255 1.0010795 4 + 110 9.4116898 1 256 1.1411384 4 + 111 9.7753979 1 257 1.4542571 4 + 112 10.1694735 1 258 1.7607836 4 + 113 14.5592253 1 259 1.8055413 4 + 114 14.5658240 1 260 1.8665112 4 + 115 0.1030441 2 261 2.2690945 4 + 116 0.1300138 2 262 2.3061207 4 + 117 0.1727004 2 263 2.3976453 4 + 118 0.3902441 2 264 2.4897091 4 + 119 0.4306445 2 265 2.7280424 4 + 120 0.4527085 2 266 2.8816267 4 + 121 0.5549970 2 267 2.9321808 4 + 122 0.5766834 2 268 3.1257858 4 + 123 0.7176179 2 269 3.1913561 4 + 124 0.7456528 2 270 3.2790923 4 + 125 0.8287617 2 271 3.3142532 4 + 126 0.8840801 2 272 3.3681956 4 + 127 0.9363533 2 273 3.5101892 4 + 128 0.9803159 2 274 3.8646162 4 + 129 1.0726011 2 275 4.0906456 4 + 130 1.2075642 2 276 4.6461874 4 + 131 1.2763872 2 277 4.6788523 4 + 132 1.4787020 2 278 5.5091765 4 + 133 1.5153855 2 279 5.5379327 4 + 134 1.6948520 2 280 5.7764816 4 + 135 1.8111759 2 281 5.9047283 4 + 136 1.8600211 2 282 5.9277749 4 + 137 2.1849276 2 283 6.7281833 4 + 138 2.2688752 2 284 6.7450838 4 + 139 2.3277663 2 285 6.7680742 4 + 140 2.3769436 2 286 7.0031212 4 + 141 2.4781176 2 287 7.2680367 4 + 142 2.5057135 2 288 7.2983143 4 + 143 2.6693702 2 289 9.0197077 4 + 144 2.7905929 2 290 9.1498397 4 + 145 2.9106232 2 291 9.6602551 4 + 146 2.9345440 2 +------------------------------------------------------------------------ + -1.5222831624258768 -1.4892544796201186 -0.84202543544915232 -0.79686597457053909 -0.70958132355330850 -0.64949039916147955 -0.62886112418507456 -0.59800385664418143 -0.35638806959009822 -1.5221787361686698 -0.81995613243067422 -0.65733019343754961 -0.64798928998964844 -0.59966331184484467 -0.42596093492300324 -1.4891236748065746 -0.79465235851879978 -0.66098102086592991 -0.62906154180238139 -0.61047586984590274 -0.32536274426212070 -0.66516600377973867 -0.62085197473631537 -0.42531009922507906 8.8169919802721930E-003 7.6357490116251925E-002 0.12152593899337095 0.15571205620819206 0.26191642845003082 0.27616597179226121 0.35440246888853316 0.38870638914131778 0.42966246284769183 0.46794880540155198 0.51625337402339488 0.56805657115110464 0.60110113588799108 0.65265514436056371 0.71981658484994937 0.76672188278771769 0.78907145930999134 0.85026721962587970 0.89013381950951398 0.90129581528155878 0.97325864802070683 1.1045565526243837 1.1181062014257506 1.1498198697769697 1.2921232241575695 1.3484479004575232 1.4481533981366670 1.5027945507517346 1.6654038609384216 1.7893458698553473 1.8349401509330387 1.9052108381118824 2.0088075489989019 2.1972153636297613 2.2724401091601920 2.3309768274297622 2.3989376711387362 2.4360682058113023 2.4905385244608644 2.5256190234469327 2.6672938985952652 2.7420780120279984 2.8231718610064922 2.9013565796440135 2.9098046145765473 3.1215493193767578 3.1497872799216133 3.2149734176170752 3.2977910908943691 3.3314521934271677 3.3496067966575689 3.4437160289274544 3.5385322857726855 3.6148966340425974 3.7874139285705142 3.8770321514790171 3.9543601065901535 4.0488030353036963 4.1015327105194537 4.6077455025340299 4.6393200720922811 4.8285782141690827 4.9155061402325044 5.0368631369596750 5.1424910432330924 5.5099945168796802 5.5375376415933513 5.6404173496506287 5.9182929615972091 5.9372500913316006 6.3509524853734716 6.7417404068041433 6.7794691789417216 6.8040767989659026 6.8192817176814540 6.9568634584689848 7.0708296844812688 7.2598804684723834 7.2989680478151344 7.4619473519811494 7.5324234150202054 7.9621353546063407 8.0175416958606593 9.0272415684638538 9.1916278082610319 9.4116897578187331 9.7753978807072741 10.169473478315471 14.559225297440191 14.565824014153570 0.10304414572784833 0.13001382008468612 0.17270044984897792 0.39024407682649231 0.43064446496622988 0.45270846535640974 0.55499700271117736 0.57668340573824883 0.71761789119324282 0.74565283524970394 0.82876171314220803 0.88408012054421103 0.93635334437420947 0.98031585508822328 1.0726011285320056 1.2075642290248834 1.2763871935152871 1.4787019838450393 1.5153854923619399 1.6948519605453622 1.8111758551666601 1.8600210944820601 2.1849275718598493 2.2688752250945896 2.3277663162333733 2.3769435671400752 2.4781176247242840 2.5057135351314019 2.6693702107906092 2.7905929188077607 2.9106231846357993 2.9345440001392440 3.1306333990204256 3.1411650839872869 3.1991366992266355 3.2729651626507148 3.3530182935196087 3.3590760505694313 3.5481017539880644 3.7295163166960656 3.8438159216706764 3.9487886740227074 4.0957074765324126 4.5736712603286014 4.6669923987118418 4.8640039962769794 5.2922406495113359 5.5044349503276218 5.5156130845864819 5.5453690463661207 5.9023889740781259 5.9440652144029986 6.7417691386103602 6.7583597480123014 6.7718565515477307 6.8330410344497405 6.9578115659087381 7.2655614201100693 7.2975123270989730 7.4892372137194378 8.2257566232679107 9.0763490380556657 9.1590861053690293 9.6017485663628754 10.258914318819262 14.939602904194775 0.10231613466267284 0.13226959255655221 0.18055122651508521 0.28274457640190903 0.42213698306739444 0.48335941059377646 0.53127766341301930 0.65727150646547305 0.69247139685296233 0.76539296110139854 0.82549570663615301 0.88696057095612646 0.91317160318611357 0.94346380385490414 1.0920135059673208 1.1747469773447785 1.2696132399553290 1.4328236093705728 1.5054307396714988 1.7631898225060394 1.8667888691291492 1.8951751883257393 2.1542170661983953 2.2305121615229289 2.3390356655948530 2.4003707155951988 2.4661363197808090 2.5299324596642072 2.7823902676932302 2.8329073418292574 2.8876030384668274 2.9304480035371543 3.0056871822589226 3.0944117097731154 3.1638933326923246 3.2502840793207657 3.3606904294434834 3.4491191653808024 3.5887485162588524 3.7504401119267103 3.8782090499500934 4.0586202478876139 4.0790242096229754 4.6299872862740390 4.6680412580222628 4.9567079155831486 5.0717420373800639 5.5093607048970323 5.5372546913995206 5.8504640190177444 5.9300657942397024 6.0328939672719182 6.7434303266682267 6.7771175357694275 6.8085466156569643 6.8665348530316583 7.0151653750699534 7.2700662791067003 7.3098898403830095 7.5082304374281863 8.0224513876055177 9.0197147761471683 9.2818698330644551 9.7977101493676937 10.039975588370687 14.617989976985656 0.11700222611006558 0.22020328293657282 0.42063099742281967 0.47748375890666228 0.61658016092492696 0.84194369371680322 0.86662735886122022 0.88365743493997495 1.0010795186253492 1.1411383677861637 1.4542571265888782 1.7607835870881521 1.8055413135141909 1.8665112064928466 2.2690945473346877 2.3061207183768024 2.3976453315370825 2.4897090913852056 2.7280424086568753 2.8816267366750181 2.9321807587452358 3.1257857912267037 3.1913560888192851 3.2790922971366339 3.3142531778516289 3.3681956366062855 3.5101891804892160 3.8646161531786154 4.0906456451935451 4.6461874420606879 4.6788522519698326 5.5091765347066071 5.5379327231764108 5.7764816386677706 5.9047283204031649 5.9277749028461715 6.7281833468302796 6.7450838165203120 6.7680741916732972 7.0031211548668306 7.2680367380015278 7.2983142948590274 9.0197077247246380 9.1498397401475611 9.6602550556949751 + @CHECKOUT-I, Total execution time (CPU/WALL): 590.22/ 124.83 seconds. +--executable xvtran finished with status 0 in 124.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.333010493992 a.u. + E2(AA) = -0.320835831107 a.u. + E2(AB) = -1.494179218647 a.u. + E2(TOT) = -2.135850880860 a.u. + Total MP2 energy = -1715.468861374852 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09069 [ 21 21 183 183]-0.06850 [ 24 21 247 183] 0.06696 +[ 21 24 183 247] 0.06696 [ 24 15 247 116]-0.06667 [ 15 24 116 247]-0.06667 +[ 15 15 116 116]-0.06331 [ 21 15 183 116] 0.05482 [ 15 21 116 183] 0.05482 +[ 24 9 247 28] 0.05035 [ 9 24 28 247] 0.05035 [ 21 9 183 28]-0.04896 +[ 9 21 28 183]-0.04896 [ 9 9 28 28]-0.04438 [ 15 9 116 28] 0.04227 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7222831456. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.39/ 27.06 seconds. +--executable xintprc finished with status 0 in 27.31 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.135850880860 a.u. + The total correlation energy is -1.679865847815 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13306823E+00. + Largest element of DIIS residual : -0.13306823E+00. + The total correlation energy is -2.090918456473 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17290867E+00. + Largest element of DIIS residual : 0.36947289E-01. + The total correlation energy is -1.917503377928 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.49193704E-01. + Largest element of DIIS residual : -0.15093413E-01. + The total correlation energy is -1.914306407443 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16162425E-01. + Largest element of DIIS residual : -0.84621871E-02. + The total correlation energy is -1.938206245158 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.47425018E-02. + Largest element of DIIS residual : -0.42934166E-02. + The total correlation energy is -1.939371822928 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.34765475E-02. + Largest element of DIIS residual : -0.22131503E-02. + The total correlation energy is -1.938570026370 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.32484239E-02. + Largest element of DIIS residual : -0.18544105E-02. + The total correlation energy is -1.939428629174 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74520138E-03. + Largest element of DIIS residual : 0.58529596E-03. + The total correlation energy is -1.939629172882 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.98852358E-03. + Largest element of DIIS residual : -0.42578830E-03. + The total correlation energy is -1.939337021360 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.56566071E-03. + Largest element of DIIS residual : -0.32510654E-03. + The total correlation energy is -1.939413937084 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.32288555E-03. + Largest element of DIIS residual : -0.19665271E-03. + The total correlation energy is -1.939421050031 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.27482211E-03. + Largest element of DIIS residual : -0.10039232E-03. + The total correlation energy is -1.939364805375 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.19918444E-03. + Largest element of DIIS residual : -0.13726379E-03. + The total correlation energy is -1.939419148477 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.36560087E-04. + Largest element of DIIS residual : 0.37705911E-04. + The total correlation energy is -1.939400584924 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.95107909E-04. + Largest element of DIIS residual : -0.36016719E-04. + The total correlation energy is -1.939384322258 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.24014192E-04. + Largest element of DIIS residual : -0.22619718E-04. + The total correlation energy is -1.939401310956 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.21527378E-04. + Largest element of DIIS residual : 0.18463664E-04. + The total correlation energy is -1.939400640282 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.19037902E-04. + Largest element of DIIS residual : 0.19101052E-04. + The total correlation energy is -1.939398333954 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.14021862E-04. + Largest element of DIIS residual : 0.12532932E-04. + The total correlation energy is -1.939402931353 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.13056407E-04. + Largest element of DIIS residual : 0.12535942E-04. + The total correlation energy is -1.939399636914 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11266536E-04. + Largest element of DIIS residual : 0.72527633E-05. + The total correlation energy is -1.939398134357 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.59094650E-05. + Largest element of DIIS residual : 0.42151395E-05. + The total correlation energy is -1.939400301429 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.34493139E-05. + Largest element of DIIS residual : -0.27341583E-05. + The total correlation energy is -1.939399498334 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.16412342E-05. + Largest element of DIIS residual : -0.14838774E-05. + The total correlation energy is -1.939398722438 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.15612415E-05. + Largest element of DIIS residual : -0.93298850E-06. + The total correlation energy is -1.939399048861 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.16196690E-05. + Largest element of DIIS residual : 0.15727712E-05. + The total correlation energy is -1.939398785994 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.72645836E-06. + Largest element of DIIS residual : -0.43041632E-06. + The total correlation energy is -1.939398752450 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.10710106E-05. + Largest element of DIIS residual : 0.54566690E-06. + The total correlation energy is -1.939398931972 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.84578103E-06. + Largest element of DIIS residual : 0.46871578E-06. + The total correlation energy is -1.939398869260 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.67212064E-06. + Largest element of DIIS residual : -0.30595351E-06. + The total correlation energy is -1.939398873903 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.65715794E-06. + Largest element of DIIS residual : -0.23375612E-06. + The total correlation energy is -1.939398906047 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.44140172E-06. + Largest element of DIIS residual : 0.26168554E-06. + The total correlation energy is -1.939398924497 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.14102919E-06. + Largest element of DIIS residual : -0.97986820E-07. + The total correlation energy is -1.939398898036 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.19801794E-06. + Largest element of DIIS residual : 0.84193619E-07. + The total correlation energy is -1.939398951472 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.71972033E-07. + Largest element of DIIS residual : 0.78067641E-07. + The total correlation energy is -1.939398917723 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : 0.53778358E-07. + Largest element of DIIS residual : 0.52500064E-07. + The total correlation energy is -1.939398922244 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : 0.43587541E-07. + Largest element of DIIS residual : 0.35174471E-07. + The total correlation energy is -1.939398922905 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : -0.35008558E-07. + Largest element of DIIS residual : 0.77678923E-08. + The total correlation energy is -1.939398919554 a.u. + Convergence information after 39 iterations: + Largest element of residual vector : -0.15343802E-07. + Largest element of DIIS residual : -0.37287755E-08. + The total correlation energy is -1.939398916667 a.u. + Convergence information after 40 iterations: + Largest element of residual vector : 0.59342660E-08. + Largest element of DIIS residual : 0.14181871E-08. + Amplitude equations converged in 40iterations. + The total correlation energy is -1.939398917622 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.11170 [ 8 32 ] 0.10410 [ 8 29 ]-0.09653 +[ 24 247 ]-0.06712 [ 9 25 ]-0.06234 [ 9 28 ] 0.05539 +[ 21 183 ] 0.05110 [ 22 247 ]-0.04995 [ 12 116 ]-0.04772 +[ 9 29 ]-0.04196 [ 18 182 ]-0.04007 [ 19 183 ]-0.03916 +[ 7 28 ] 0.03895 [ 8 25 ] 0.03883 [ 23 248 ]-0.03675 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2926424272. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06503 [ 15 15 116 116]-0.05006 [ 21 21 183 183]-0.04486 +[ 24 15 247 116]-0.04122 [ 15 24 116 247]-0.04122 [ 24 21 247 183] 0.03668 +[ 21 24 183 247] 0.03668 [ 9 9 28 28]-0.03316 [ 21 15 183 116] 0.03171 +[ 15 21 116 183] 0.03171 [ 9 9 25 25]-0.03103 [ 21 9 183 28]-0.03035 +[ 9 21 28 183]-0.03035 [ 24 8 247 32]-0.02967 [ 8 24 32 247]-0.02967 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6905940452. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.135850880860 -1715.468861374852 DIIS + 1 -1.679865847815 -1715.012876341807 DIIS + 2 -2.090918456473 -1715.423928950464 DIIS + 3 -1.917503377928 -1715.250513871920 DIIS + 4 -1.914306407443 -1715.247316901435 DIIS + 5 -1.938206245158 -1715.271216739150 DIIS + 6 -1.939371822928 -1715.272382316920 DIIS + 7 -1.938570026370 -1715.271580520362 DIIS + 8 -1.939428629174 -1715.272439123166 DIIS + 9 -1.939629172882 -1715.272639666874 DIIS + 10 -1.939337021360 -1715.272347515352 DIIS + 11 -1.939413937084 -1715.272424431075 DIIS + 12 -1.939421050031 -1715.272431544023 DIIS + 13 -1.939364805375 -1715.272375299367 DIIS + 14 -1.939419148477 -1715.272429642469 DIIS + 15 -1.939400584924 -1715.272411078916 DIIS + 16 -1.939384322258 -1715.272394816250 DIIS + 17 -1.939401310956 -1715.272411804947 DIIS + 18 -1.939400640282 -1715.272411134274 DIIS + 19 -1.939398333954 -1715.272408827945 DIIS + 20 -1.939402931353 -1715.272413425345 DIIS + 21 -1.939399636914 -1715.272410130906 DIIS + 22 -1.939398134357 -1715.272408628349 DIIS + 23 -1.939400301429 -1715.272410795420 DIIS + 24 -1.939399498334 -1715.272409992325 DIIS + 25 -1.939398722438 -1715.272409216430 DIIS + 26 -1.939399048861 -1715.272409542853 DIIS + 27 -1.939398785994 -1715.272409279986 DIIS + 28 -1.939398752450 -1715.272409246442 DIIS + 29 -1.939398931972 -1715.272409425964 DIIS + 30 -1.939398869260 -1715.272409363252 DIIS + 31 -1.939398873903 -1715.272409367895 DIIS + 32 -1.939398906047 -1715.272409400039 DIIS + 33 -1.939398924497 -1715.272409418489 DIIS + 34 -1.939398898036 -1715.272409392028 DIIS + 35 -1.939398951472 -1715.272409445464 DIIS + 36 -1.939398917723 -1715.272409411715 DIIS + 37 -1.939398922244 -1715.272409416236 DIIS + 38 -1.939398922905 -1715.272409416897 DIIS + 39 -1.939398919554 -1715.272409413546 DIIS + 40 -1.939398917622 -1715.272409411614 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272409411614 + E(CCSD + T(CCSD)) = -1715.446953429535 + E(CCSD(T)) = -1715.409479515572 + @CHECKOUT-I, Total execution time (CPU/WALL): 158072.30/ 5234.01 seconds. +--executable xvcc finished with status 0 in 5234.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.10193389E+00. + Largest element of DIIS residual : 0.10193389E+00. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11093794E+00. + Largest element of DIIS residual : -0.11847056E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19453739E-01. + Largest element of DIIS residual : 0.11650575E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.87127140E-02. + Largest element of DIIS residual : 0.57957422E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.83582616E-02. + Largest element of DIIS residual : 0.69141888E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.53685972E-02. + Largest element of DIIS residual : 0.37963454E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.49039390E-02. + Largest element of DIIS residual : 0.29988625E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.26359093E-02. + Largest element of DIIS residual : 0.14966326E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.16905071E-02. + Largest element of DIIS residual : 0.78705359E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.76284201E-03. + Largest element of DIIS residual : -0.37739118E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.37699589E-03. + Largest element of DIIS residual : -0.27856052E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.22715927E-03. + Largest element of DIIS residual : -0.18947617E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15262796E-03. + Largest element of DIIS residual : -0.13555729E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.10897235E-03. + Largest element of DIIS residual : 0.86361643E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.73476136E-04. + Largest element of DIIS residual : 0.70676251E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.78063621E-04. + Largest element of DIIS residual : 0.80092631E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.59059151E-04. + Largest element of DIIS residual : 0.44247723E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.63607076E-04. + Largest element of DIIS residual : 0.43994899E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.44223998E-04. + Largest element of DIIS residual : 0.23570115E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.31660595E-04. + Largest element of DIIS residual : 0.11219028E-04. + Convergence information after 21 iterations: + Largest element of residual vector : 0.16787801E-04. + Largest element of DIIS residual : 0.68064269E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.50038926E-05. + Largest element of DIIS residual : 0.31712052E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.42398467E-05. + Largest element of DIIS residual : 0.25786812E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15778843E-05. + Largest element of DIIS residual : 0.16787416E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.21266580E-05. + Largest element of DIIS residual : 0.14005864E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.13951162E-05. + Largest element of DIIS residual : 0.12241006E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.13410537E-05. + Largest element of DIIS residual : 0.83213264E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.96247315E-06. + Largest element of DIIS residual : 0.47348598E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.51204937E-06. + Largest element of DIIS residual : 0.23146710E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.23055776E-06. + Largest element of DIIS residual : -0.89793594E-07. + Convergence information after 31 iterations: + Largest element of residual vector : 0.85640996E-07. + Largest element of DIIS residual : 0.56436437E-07. + Convergence information after 32 iterations: + Largest element of residual vector : -0.44614342E-07. + Largest element of DIIS residual : -0.26702304E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.29381116E-07. + Largest element of DIIS residual : 0.23113444E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.24080747E-07. + Largest element of DIIS residual : 0.20322152E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.17212334E-07. + Largest element of DIIS residual : 0.17055482E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.19439171E-07. + Largest element of DIIS residual : 0.14486295E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.11025667E-07. + Largest element of DIIS residual : 0.72915442E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9559.33/ 463.17 seconds. +--executable xlambda finished with status 0 in 463.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.12 seconds. +--executable xprepfc2f finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.026 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.333010493991878 0.0000000000D+00 + + + calling reload -8995650822205 -8995650822513 -8995650714427 -8995650619563 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000369 + E(SCF)= -1713.333010493991878 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3047719129 -7110.4643327706 A1 A1 (1) + 2 2 -31.8757631090 -867.3836111265 A1 A1 (1) + 3 109 -27.3665740135 -744.6823378257 B1 B1 (2) + 4 185 -27.3547560408 -744.3607544396 B2 B2 (3) + 5 3 -27.3432418368 -744.0474370205 A1 A1 (1) + 6 110 -20.6766416937 -562.6400245530 E B1 (2) + 7 4 -20.6766413528 -562.6400152744 E A1 (1) + 8 186 -20.6435819233 -561.7404224641 E B2 (3) + 9 5 -20.6435818179 -561.7404195971 E A1 (1) + 10 111 -11.3931456217 -310.0232536438 E B1 (2) + 11 6 -11.3931445667 -310.0232249367 E A1 (1) + 12 187 -11.3714903007 -309.4339824017 E B2 (3) + 13 7 -11.3714894560 -309.4339594152 E A1 (1) + 14 8 -4.0770890958 -110.9432345414 A1 A1 (1) + 15 112 -2.6710567478 -72.6831492476 B1 B1 (2) + 16 188 -2.6637898314 -72.4854064001 B2 B2 (3) + 17 9 -2.6458461611 -71.9971343063 A1 A1 (1) + 18 10 -1.5222831624 -41.4234307761 A1 A1 (1) + 19 113 -1.5221787362 -41.4205891932 B1 B1 (2) + 20 11 -1.4892544796 -40.5246746251 A1 A1 (1) + 21 189 -1.4891236748 -40.5211152452 B2 B2 (3) + 22 12 -0.8420254354 -22.9126769566 A1 A1 (1) + 23 114 -0.8199561324 -22.3121406908 B1 B1 (2) + 24 13 -0.7968659746 -21.6838255525 A1 A1 (1) + 25 190 -0.7946523585 -21.6235899974 B2 B2 (3) + 26 14 -0.7095813236 -19.3086894487 A1 A1 (1) + 27 261 -0.6651660038 -18.1000871535 A2 A2 (4) + 28 191 -0.6609810209 -17.9862079789 B2 B2 (3) + 29 115 -0.6573301934 -17.8868639140 B1 B1 (2) + 30 15 -0.6494903992 -17.6735322662 A1 A1 (1) + 31 116 -0.6479892900 -17.6326850090 B1 B1 (2) + 32 192 -0.6290615418 -17.1176347962 B2 B2 (3) + 33 16 -0.6288611242 -17.1121811556 A1 A1 (1) + 34 262 -0.6208519747 -16.8942411192 A2 A2 (4) + 35 193 -0.6104758698 -16.6118929508 B2 B2 (3) + 36 117 -0.5996633118 -16.3176682895 B1 B1 (2) + 37 17 -0.5980038566 -16.2725122178 A1 A1 (1) + 38 118 -0.4259609349 -11.5909863136 B1 B1 (2) + 39 263 -0.4253100992 -11.5732761739 A2 A2 (4) + 40 18 -0.3563880696 -9.6978124008 A1 A1 (1) + 41 194 -0.3253627443 -8.8535703782 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0088169920 0.2399225492 A1 A1 (1) + 43 20 0.0763574901 2.0777929390 A1 A1 (1) + 44 195 0.1023161347 2.7841635683 B2 B2 (3) + 45 119 0.1030441457 2.8039737565 B1 B1 (2) + 46 264 0.1170022261 3.1837924333 A2 A2 (4) + 47 21 0.1215259390 3.3068889190 A1 A1 (1) + 48 120 0.1300138201 3.5378559056 B1 B1 (2) + 49 196 0.1322695926 3.5992385952 B2 B2 (3) + 50 22 0.1557120562 4.2371404615 A1 A1 (1) + 51 121 0.1727004498 4.6994181542 B1 B1 (2) + 52 197 0.1805512265 4.9130486480 B2 B2 (3) + 53 265 0.2202032829 5.9920359579 A2 A2 (4) + 54 23 0.2619164285 7.1271083533 A1 A1 (1) + 55 24 0.2761659718 7.5148581405 A1 A1 (1) + 56 198 0.2827445764 7.6938710727 B2 B2 (3) + 57 25 0.3544024689 9.6437814588 A1 A1 (1) + 58 26 0.3887063891 10.5772385850 A1 A1 (1) + 59 122 0.3902440768 10.6190811941 B1 B1 (2) + 60 266 0.4206309974 11.4459513408 A2 A2 (4) + 61 199 0.4221369831 11.4869312936 B2 B2 (3) + 62 27 0.4296624628 11.6917100091 A1 A1 (1) + 63 123 0.4306444650 11.7184316453 B1 B1 (2) + 64 124 0.4527084654 12.3188236192 B1 B1 (2) + 65 28 0.4679488054 12.7335343554 A1 A1 (1) + 66 267 0.4774837589 12.9929936309 A2 A2 (4) + 67 200 0.4833594106 13.1528782417 B2 B2 (3) + 68 29 0.5162533740 14.0479684921 A1 A1 (1) + 69 201 0.5312776634 14.4568001910 B2 B2 (3) + 70 125 0.5549970027 15.1022362266 B1 B1 (2) + 71 30 0.5680565712 15.4576051505 A1 A1 (1) + 72 126 0.5766834057 15.6923532540 B1 B1 (2) + 73 31 0.6011011359 16.3567934708 A1 A1 (1) + 74 268 0.6165801609 16.7779991558 A2 A2 (4) + 75 32 0.6526551444 17.7596493612 A1 A1 (1) + 76 202 0.6572715065 17.8852669603 B2 B2 (3) + 77 203 0.6924713969 18.8431046733 B2 B2 (3) + 78 127 0.7176178912 19.5273755720 B1 B1 (2) + 79 33 0.7198165848 19.5872050680 A1 A1 (1) + 80 128 0.7456528352 20.2902451833 B1 B1 (2) + 81 204 0.7653929611 20.8274013162 B2 B2 (3) + 82 34 0.7667218828 20.8635631137 A1 A1 (1) + 83 35 0.7890714593 21.4717260093 A1 A1 (1) + 84 205 0.8254957066 22.4628801683 B2 B2 (3) + 85 129 0.8287617131 22.5517527236 B1 B1 (2) + 86 269 0.8419436937 22.9104526509 A2 A2 (4) + 87 36 0.8502672196 23.1369473057 A1 A1 (1) + 88 270 0.8666273589 23.5821293269 A2 A2 (4) + 89 271 0.8836574349 24.0455412564 A2 A2 (4) + 90 130 0.8840801205 24.0570431164 B1 B1 (2) + 91 206 0.8869605710 24.1354241570 B2 B2 (3) + 92 37 0.8901338195 24.2217726400 A1 A1 (1) + 93 38 0.9012958153 24.5255059864 A1 A1 (1) + 94 207 0.9131716032 24.8486626043 B2 B2 (3) + 95 131 0.9363533444 25.4794698516 B1 B1 (2) + 96 208 0.9434638039 25.6729552907 B2 B2 (3) + 97 39 0.9732586480 26.4837142187 A1 A1 (1) + 98 132 0.9803158551 26.6757505859 B1 B1 (2) + 99 272 1.0010795186 27.2407585952 A2 A2 (4) + 100 133 1.0726011285 29.1869605438 B1 B1 (2) + 101 209 1.0920135060 29.7151981889 B2 B2 (3) + 102 40 1.1045565526 30.0565118404 A1 A1 (1) + 103 41 1.1181062014 30.4252165289 A1 A1 (1) + 104 273 1.1411383678 31.0519536383 A2 A2 (4) + 105 42 1.1498198698 31.2881893174 A1 A1 (1) + 106 210 1.1747469773 31.9664903985 B2 B2 (3) + 107 134 1.2075642290 32.8594932161 B1 B1 (2) + 108 211 1.2696132400 34.5479326421 B2 B2 (3) + 109 135 1.2763871935 34.7322612896 B1 B1 (2) + 110 43 1.2921232242 35.1604604526 A1 A1 (1) + 111 44 1.3484479005 36.6931328143 A1 A1 (1) + 112 212 1.4328236094 38.9891125792 B2 B2 (3) + 113 45 1.4481533981 39.4062573387 A1 A1 (1) + 114 274 1.4542571266 39.5723482338 A2 A2 (4) + 115 136 1.4787019838 40.2375266167 B1 B1 (2) + 116 46 1.5027945508 40.8931186919 A1 A1 (1) + 117 213 1.5054307397 40.9648530393 B2 B2 (3) + 118 137 1.5153854924 41.2357356315 B1 B1 (2) + 119 47 1.6654038609 45.3179429758 A1 A1 (1) + 120 138 1.6948519605 46.1192665046 B1 B1 (2) + 121 275 1.7607835871 47.9133572727 A2 A2 (4) + 122 214 1.7631898225 47.9788342672 B2 B2 (3) + 123 48 1.7893458699 48.6905764998 A1 A1 (1) + 124 276 1.8055413135 49.1312769266 A2 A2 (4) + 125 139 1.8111758552 49.2846005998 B1 B1 (2) + 126 49 1.8349401509 49.9312599631 A1 A1 (1) + 127 140 1.8600210945 50.6137471340 B1 B1 (2) + 128 277 1.8665112065 50.7903520603 A2 A2 (4) + 129 215 1.8667888691 50.7979076447 B2 B2 (3) + 130 216 1.8951751883 51.5703386597 B2 B2 (3) + 131 50 1.9052108381 51.8434225737 A1 A1 (1) + 132 51 2.0088075490 54.6624323926 A1 A1 (1) + 133 217 2.1542170662 58.6192265151 B2 B2 (3) + 134 141 2.1849275719 59.4549018591 B1 B1 (2) + 135 52 2.1972153636 59.7892696721 A1 A1 (1) + 136 218 2.2305121615 60.6953216056 B2 B2 (3) + 137 142 2.2688752251 61.7392336368 B1 B1 (2) + 138 278 2.2690945473 61.7452016984 A2 A2 (4) + 139 53 2.2724401092 61.8362390639 A1 A1 (1) + 140 279 2.3061207184 62.7527350344 A2 A2 (4) + 141 143 2.3277663162 63.3417416966 B1 B1 (2) + 142 54 2.3309768274 63.4291041477 A1 A1 (1) + 143 219 2.3390356656 63.6483962828 B2 B2 (3) + 144 144 2.3769435671 64.6799227256 B1 B1 (2) + 145 280 2.3976453315 65.2432463737 A2 A2 (4) + 146 55 2.3989376711 65.2784127221 A1 A1 (1) + 147 220 2.4003707156 65.3174078442 B2 B2 (3) + 148 56 2.4360682058 66.2887859369 A1 A1 (1) + 149 221 2.4661363198 67.1069809142 B2 B2 (3) + 150 145 2.4781176247 67.4330087967 B1 B1 (2) + 151 281 2.4897090914 67.7484286401 A2 A2 (4) + 152 57 2.4905385245 67.7709986616 A1 A1 (1) + 153 146 2.5057135351 68.1839316950 B1 B1 (2) + 154 58 2.5256190234 68.7255875693 A1 A1 (1) + 155 222 2.5299324597 68.8429621360 B2 B2 (3) + 156 59 2.6672938986 72.5807569152 A1 A1 (1) + 157 147 2.6693702108 72.6372562424 B1 B1 (2) + 158 282 2.7280424087 74.2338079134 A2 A2 (4) + 159 60 2.7420780120 74.6157360980 A1 A1 (1) + 160 223 2.7823902677 75.7126883426 B2 B2 (3) + 161 148 2.7905929188 75.9358938270 B1 B1 (2) + 162 61 2.8231718610 76.8224119139 A1 A1 (1) + 163 224 2.8329073418 77.0873278152 B2 B2 (3) + 164 283 2.8816267367 78.4130499474 A2 A2 (4) + 165 225 2.8876030385 78.5756733867 B2 B2 (3) + 166 62 2.9013565796 78.9499262688 A1 A1 (1) + 167 63 2.9098046146 79.1798089863 A1 A1 (1) + 168 149 2.9106231846 79.2020834101 B1 B1 (2) + 169 226 2.9304480035 79.7415441580 B2 B2 (3) + 170 284 2.9321807587 79.7886948243 A2 A2 (4) + 171 150 2.9345440001 79.8530018920 B1 B1 (2) + 172 227 3.0056871823 81.7889062969 B2 B2 (3) + 173 228 3.0944117098 84.2032234321 B2 B2 (3) + 174 64 3.1215493194 84.9416753316 A1 A1 (1) + 175 285 3.1257857912 85.0569555913 A2 A2 (4) + 176 151 3.1306333990 85.1888657056 B1 B1 (2) + 177 152 3.1411650840 85.4754474231 B1 B1 (2) + 178 65 3.1497872799 85.7100693024 A1 A1 (1) + 179 229 3.1638933327 86.0939145126 B2 B2 (3) + 180 286 3.1913560888 86.8412140988 A2 A2 (4) + 181 153 3.1991366992 87.0529352717 B1 B1 (2) + 182 66 3.2149734176 87.4838742876 A1 A1 (1) + 183 230 3.2502840793 88.4447262413 B2 B2 (3) + 184 154 3.2729651627 89.0619098957 B1 B1 (2) + 185 287 3.2790922971 89.2286377014 A2 A2 (4) + 186 67 3.2977910909 89.7374577474 A1 A1 (1) + 187 288 3.3142531779 90.1854139072 A2 A2 (4) + 188 68 3.3314521934 90.6534229141 A1 A1 (1) + 189 69 3.3496067967 91.1474347831 A1 A1 (1) + 190 155 3.3530182935 91.2402663322 B1 B1 (2) + 191 156 3.3590760506 91.4051062818 B1 B1 (2) + 192 231 3.3606904294 91.4490357643 B2 B2 (3) + 193 289 3.3681956366 91.6532628339 A2 A2 (4) + 194 70 3.4437160289 93.7082771839 A1 A1 (1) + 195 232 3.4491191654 93.8553040015 B2 B2 (3) + 196 290 3.5101891805 95.5171035968 A2 A2 (4) + 197 71 3.5385322858 96.2883587014 A1 A1 (1) + 198 157 3.5481017540 96.5487571700 B1 B1 (2) + 199 233 3.5887485163 97.6548118021 B2 B2 (3) + 200 72 3.6148966340 98.3663382603 A1 A1 (1) + 201 158 3.7295163167 101.4852983902 B1 B1 (2) + 202 234 3.7504401119 102.0546638044 B2 B2 (3) + 203 73 3.7874139286 103.0607725048 A1 A1 (1) + 204 159 3.8438159217 104.5955487636 B1 B1 (2) + 205 291 3.8646161532 105.1615518380 A2 A2 (4) + 206 74 3.8770321515 105.4994083280 A1 A1 (1) + 207 235 3.8782090500 105.5314333635 B2 B2 (3) + 208 160 3.9487886740 107.4520025744 B1 B1 (2) + 209 75 3.9543601066 107.6036089621 A1 A1 (1) + 210 76 4.0488030353 110.1735317047 A1 A1 (1) + 211 236 4.0586202479 110.4406716403 B2 B2 (3) + 212 237 4.0790242096 110.9958916659 B2 B2 (3) + 213 292 4.0906456452 111.3121270049 A2 A2 (4) + 214 161 4.0957074765 111.4498664382 B1 B1 (2) + 215 77 4.1015327105 111.6083791136 A1 A1 (1) + 216 162 4.5736712603 124.4559222104 B1 B1 (2) + 217 78 4.6077455025 125.3831294791 A1 A1 (1) + 218 238 4.6299872863 125.9883591839 B2 B2 (3) + 219 79 4.6393200721 126.2423171970 A1 A1 (1) + 220 293 4.6461874421 126.4291878342 A2 A2 (4) + 221 163 4.6669923987 126.9953194862 B1 B1 (2) + 222 239 4.6680412580 127.0238603991 B2 B2 (3) + 223 294 4.6788522520 127.3180425003 A2 A2 (4) + 224 80 4.8285782142 131.3922930626 A1 A1 (1) + 225 164 4.8640039963 132.3562776018 B1 B1 (2) + 226 81 4.9155061402 133.7577221869 A1 A1 (1) + 227 240 4.9567079156 134.8788794927 B2 B2 (3) + 228 82 5.0368631370 137.0600139531 A1 A1 (1) + 229 241 5.0717420374 138.0091170850 B2 B2 (3) + 230 83 5.1424910432 139.9342954085 A1 A1 (1) + 231 165 5.2922406495 144.0091893589 B1 B1 (2) + 232 166 5.5044349503 149.7832898337 B1 B1 (2) + 233 295 5.5091765347 149.9123149042 A2 A2 (4) + 234 242 5.5093607049 149.9173264298 B2 B2 (3) + 235 84 5.5099945169 149.9345733307 A1 A1 (1) + 236 167 5.5156130846 150.0874623307 B1 B1 (2) + 237 243 5.5372546914 150.6763603911 B2 B2 (3) + 238 85 5.5375376416 150.6840598573 A1 A1 (1) + 239 296 5.5379327232 150.6948105738 A2 A2 (4) + 240 168 5.5453690464 150.8971632152 B1 B1 (2) + 241 86 5.6404173497 153.4835590374 A1 A1 (1) + 242 297 5.7764816387 157.1860565728 A2 A2 (4) + 243 244 5.8504640190 159.1992194894 B2 B2 (3) + 244 169 5.9023889741 160.6121693496 B1 B1 (2) + 245 298 5.9047283204 160.6758261993 A2 A2 (4) + 246 87 5.9182929616 161.0449388515 A1 A1 (1) + 247 299 5.9277749028 161.3029555902 A2 A2 (4) + 248 245 5.9300657942 161.3652939143 B2 B2 (3) + 249 88 5.9372500913 161.5607885769 A1 A1 (1) + 250 170 5.9440652144 161.7462375037 B1 B1 (2) + 251 246 6.0328939673 164.1633907550 B2 B2 (3) + 252 89 6.3509524854 172.8182030347 A1 A1 (1) + 253 300 6.7281833468 183.0831766361 A2 A2 (4) + 254 90 6.7417404068 183.4520829928 A1 A1 (1) + 255 171 6.7417691386 183.4528648250 B1 B1 (2) + 256 247 6.7434303267 183.4980680502 B2 B2 (3) + 257 301 6.7450838165 183.5430617965 A2 A2 (4) + 258 172 6.7583597480 183.9043182583 B1 B1 (2) + 259 302 6.7680741917 184.1686617093 A2 A2 (4) + 260 173 6.7718565515 184.2715849540 B1 B1 (2) + 261 248 6.7771175358 184.4147436127 B2 B2 (3) + 262 91 6.7794691789 184.4787350767 A1 A1 (1) + 263 92 6.8040767990 185.1483424597 A1 A1 (1) + 264 249 6.8085466157 185.2699723554 B2 B2 (3) + 265 93 6.8192817177 185.5620893324 A1 A1 (1) + 266 174 6.8330410344 185.9364993763 B1 B1 (2) + 267 250 6.8665348530 186.8479125153 B2 B2 (3) + 268 94 6.9568634585 189.3058788298 A1 A1 (1) + 269 175 6.9578115659 189.3316781449 B1 B1 (2) + 270 303 7.0031211549 190.5646147417 A2 A2 (4) + 271 251 7.0151653751 190.8923546354 B2 B2 (3) + 272 95 7.0708296845 192.4070575005 A1 A1 (1) + 273 96 7.2598804685 197.5513908658 A1 A1 (1) + 274 176 7.2655614201 197.7059774189 B1 B1 (2) + 275 304 7.2680367380 197.7733342430 A2 A2 (4) + 276 252 7.2700662791 197.8285608642 B2 B2 (3) + 277 177 7.2975123271 198.5754057989 B1 B1 (2) + 278 305 7.2983142949 198.5972284511 A2 A2 (4) + 279 97 7.2989680478 198.6150179734 A1 A1 (1) + 280 253 7.3098898404 198.9122150584 B2 B2 (3) + 281 98 7.4619473520 203.0499103054 A1 A1 (1) + 282 178 7.4892372137 203.7925051961 B1 B1 (2) + 283 254 7.5082304374 204.3093370884 B2 B2 (3) + 284 99 7.5324234150 204.9676614773 A1 A1 (1) + 285 100 7.9621353546 216.6607178169 A1 A1 (1) + 286 101 8.0175416959 218.1684010116 A1 A1 (1) + 287 255 8.0224513876 218.3020005160 B2 B2 (3) + 288 179 8.2257566233 223.8342172308 B1 B1 (2) + 289 306 9.0197077247 245.4387250534 E A2 (4) + 290 256 9.0197147761 245.4389169324 E B2 (3) + 291 102 9.0272415685 245.6437313639 A1 A1 (1) + 292 180 9.0763490381 246.9800135468 B1 B1 (2) + 293 307 9.1498397401 248.9797972177 A2 A2 (4) + 294 181 9.1590861054 249.2314036068 B1 B1 (2) + 295 103 9.1916278083 250.1169083607 A1 A1 (1) + 296 257 9.2818698331 252.5725186964 B2 B2 (3) + 297 104 9.4116897578 256.1050984419 A1 A1 (1) + 298 182 9.6017485664 261.2768615497 B1 B1 (2) + 299 308 9.6602550557 262.8689040623 A2 A2 (4) + 300 105 9.7753978807 266.0020996195 A1 A1 (1) + 301 258 9.7977101494 266.6092473165 B2 B2 (3) + 302 259 10.0399755884 273.2016250618 B2 B2 (3) + 303 106 10.1694734783 276.7254417946 A1 A1 (1) + 304 183 10.2589143188 279.1592507971 B1 B1 (2) + 305 107 14.5592252974 396.1766615756 A1 A1 (1) + 306 108 14.5658240142 396.3562217861 A1 A1 (1) + 307 260 14.6179899770 397.7757298011 B2 B2 (3) + 308 184 14.9396029042 406.5272624698 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.91/ 3.15 seconds. +--executable xvscf finished with status 0 in 3.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24862724 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52808877 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102113561 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82275617 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3047719 1 155 2.2688752 2 + 2 -31.8757631 1 156 2.3277663 2 + 3 -27.3432418 1 157 2.3769436 2 + 4 -20.6766414 1 158 2.4781176 2 + 5 -20.6435818 1 159 2.5057135 2 + 6 -11.3931446 1 160 2.6693702 2 + 7 -11.3714895 1 161 2.7905929 2 + 8 -4.0770891 1 162 2.9106232 2 + 9 -2.6458462 1 163 2.9345440 2 + 10 -1.5222832 1 164 3.1306334 2 + 11 -1.4892545 1 165 3.1411651 2 + 12 -0.8420254 1 166 3.1991367 2 + 13 -0.7968660 1 167 3.2729652 2 + 14 -0.7095813 1 168 3.3530183 2 + 15 -0.6494904 1 169 3.3590761 2 + 16 -0.6288611 1 170 3.5481018 2 + 17 -0.5980039 1 171 3.7295163 2 + 18 -0.3563881 1 172 3.8438159 2 + 19 -27.3665740 2 173 3.9487887 2 + 20 -20.6766417 2 174 4.0957075 2 + 21 -11.3931456 2 175 4.5736713 2 + 22 -2.6710567 2 176 4.6669924 2 + 23 -1.5221787 2 177 4.8640040 2 + 24 -0.8199561 2 178 5.2922406 2 + 25 -0.6573302 2 179 5.5044350 2 + 26 -0.6479893 2 180 5.5156131 2 + 27 -0.5996633 2 181 5.5453690 2 + 28 -0.4259609 2 182 5.9023890 2 + 29 -27.3547560 3 183 5.9440652 2 + 30 -20.6435819 3 184 6.7417691 2 + 31 -11.3714903 3 185 6.7583597 2 + 32 -2.6637898 3 186 6.7718566 2 + 33 -1.4891237 3 187 6.8330410 2 + 34 -0.7946524 3 188 6.9578116 2 + 35 -0.6609810 3 189 7.2655614 2 + 36 -0.6290615 3 190 7.2975123 2 + 37 -0.6104759 3 191 7.4892372 2 + 38 -0.3253627 3 192 8.2257566 2 + 39 -0.6651660 4 193 9.0763490 2 + 40 -0.6208520 4 194 9.1590861 2 + 41 -0.4253101 4 195 9.6017486 2 + 42 0.0088170 1 196 10.2589143 2 + 43 0.0763575 1 197 14.9396029 2 + 44 0.1215259 1 198 0.1023161 3 + 45 0.1557121 1 199 0.1322696 3 + 46 0.2619164 1 200 0.1805512 3 + 47 0.2761660 1 201 0.2827446 3 + 48 0.3544025 1 202 0.4221370 3 + 49 0.3887064 1 203 0.4833594 3 + 50 0.4296625 1 204 0.5312777 3 + 51 0.4679488 1 205 0.6572715 3 + 52 0.5162534 1 206 0.6924714 3 + 53 0.5680566 1 207 0.7653930 3 + 54 0.6011011 1 208 0.8254957 3 + 55 0.6526551 1 209 0.8869606 3 + 56 0.7198166 1 210 0.9131716 3 + 57 0.7667219 1 211 0.9434638 3 + 58 0.7890715 1 212 1.0920135 3 + 59 0.8502672 1 213 1.1747470 3 + 60 0.8901338 1 214 1.2696132 3 + 61 0.9012958 1 215 1.4328236 3 + 62 0.9732586 1 216 1.5054307 3 + 63 1.1045566 1 217 1.7631898 3 + 64 1.1181062 1 218 1.8667889 3 + 65 1.1498199 1 219 1.8951752 3 + 66 1.2921232 1 220 2.1542171 3 + 67 1.3484479 1 221 2.2305122 3 + 68 1.4481534 1 222 2.3390357 3 + 69 1.5027946 1 223 2.4003707 3 + 70 1.6654039 1 224 2.4661363 3 + 71 1.7893459 1 225 2.5299325 3 + 72 1.8349402 1 226 2.7823903 3 + 73 1.9052108 1 227 2.8329073 3 + 74 2.0088075 1 228 2.8876030 3 + 75 2.1972154 1 229 2.9304480 3 + 76 2.2724401 1 230 3.0056872 3 + 77 2.3309768 1 231 3.0944117 3 + 78 2.3989377 1 232 3.1638933 3 + 79 2.4360682 1 233 3.2502841 3 + 80 2.4905385 1 234 3.3606904 3 + 81 2.5256190 1 235 3.4491192 3 + 82 2.6672939 1 236 3.5887485 3 + 83 2.7420780 1 237 3.7504401 3 + 84 2.8231719 1 238 3.8782090 3 + 85 2.9013566 1 239 4.0586202 3 + 86 2.9098046 1 240 4.0790242 3 + 87 3.1215493 1 241 4.6299873 3 + 88 3.1497873 1 242 4.6680413 3 + 89 3.2149734 1 243 4.9567079 3 + 90 3.2977911 1 244 5.0717420 3 + 91 3.3314522 1 245 5.5093607 3 + 92 3.3496068 1 246 5.5372547 3 + 93 3.4437160 1 247 5.8504640 3 + 94 3.5385323 1 248 5.9300658 3 + 95 3.6148966 1 249 6.0328940 3 + 96 3.7874139 1 250 6.7434303 3 + 97 3.8770322 1 251 6.7771175 3 + 98 3.9543601 1 252 6.8085466 3 + 99 4.0488030 1 253 6.8665349 3 + 100 4.1015327 1 254 7.0151654 3 + 101 4.6077455 1 255 7.2700663 3 + 102 4.6393201 1 256 7.3098898 3 + 103 4.8285782 1 257 7.5082304 3 + 104 4.9155061 1 258 8.0224514 3 + 105 5.0368631 1 259 9.0197148 3 + 106 5.1424910 1 260 9.2818698 3 + 107 5.5099945 1 261 9.7977101 3 + 108 5.5375376 1 262 10.0399756 3 + 109 5.6404173 1 263 14.6179900 3 + 110 5.9182930 1 264 0.1170022 4 + 111 5.9372501 1 265 0.2202033 4 + 112 6.3509525 1 266 0.4206310 4 + 113 6.7417404 1 267 0.4774838 4 + 114 6.7794692 1 268 0.6165802 4 + 115 6.8040768 1 269 0.8419437 4 + 116 6.8192817 1 270 0.8666274 4 + 117 6.9568635 1 271 0.8836574 4 + 118 7.0708297 1 272 1.0010795 4 + 119 7.2598805 1 273 1.1411384 4 + 120 7.2989680 1 274 1.4542571 4 + 121 7.4619474 1 275 1.7607836 4 + 122 7.5324234 1 276 1.8055413 4 + 123 7.9621354 1 277 1.8665112 4 + 124 8.0175417 1 278 2.2690945 4 + 125 9.0272416 1 279 2.3061207 4 + 126 9.1916278 1 280 2.3976453 4 + 127 9.4116898 1 281 2.4897091 4 + 128 9.7753979 1 282 2.7280424 4 + 129 10.1694735 1 283 2.8816267 4 + 130 14.5592253 1 284 2.9321808 4 + 131 14.5658240 1 285 3.1257858 4 + 132 0.1030441 2 286 3.1913561 4 + 133 0.1300138 2 287 3.2790923 4 + 134 0.1727004 2 288 3.3142532 4 + 135 0.3902441 2 289 3.3681956 4 + 136 0.4306445 2 290 3.5101892 4 + 137 0.4527085 2 291 3.8646162 4 + 138 0.5549970 2 292 4.0906456 4 + 139 0.5766834 2 293 4.6461874 4 + 140 0.7176179 2 294 4.6788523 4 + 141 0.7456528 2 295 5.5091765 4 + 142 0.8287617 2 296 5.5379327 4 + 143 0.8840801 2 297 5.7764816 4 + 144 0.9363533 2 298 5.9047283 4 + 145 0.9803159 2 299 5.9277749 4 + 146 1.0726011 2 300 6.7281833 4 + 147 1.2075642 2 301 6.7450838 4 + 148 1.2763872 2 302 6.7680742 4 + 149 1.4787020 2 303 7.0031212 4 + 150 1.5153855 2 304 7.2680367 4 + 151 1.6948520 2 305 7.2983143 4 + 152 1.8111759 2 306 9.0197077 4 + 153 1.8600211 2 307 9.1498397 4 + 154 2.1849276 2 308 9.6602551 4 +------------------------------------------------------------------------ + -261.30477191286781 -31.875763108995994 -27.343241836814567 -20.676641352766833 -20.643581817935228 -11.393144566722798 -11.371489455959301 -4.0770890957867056 -2.6458461610705086 -1.5222831624258768 -1.4892544796201186 -0.84202543544915232 -0.79686597457053909 -0.70958132355330850 -0.64949039916147955 -0.62886112418507456 -0.59800385664418143 -0.35638806959009822 -27.366574013494127 -20.676641693747484 -11.393145621689161 -2.6710567478029645 -1.5221787361686698 -0.81995613243067422 -0.65733019343754961 -0.64798928998964844 -0.59966331184484467 -0.42596093492300324 -27.354756040796996 -20.643581923296153 -11.371490300699795 -2.6637898314326538 -1.4891236748065746 -0.79465235851879978 -0.66098102086592991 -0.62906154180238139 -0.61047586984590274 -0.32536274426212070 -0.66516600377973867 -0.62085197473631537 -0.42531009922507906 8.8169919802721930E-003 7.6357490116251925E-002 0.12152593899337095 0.15571205620819206 0.26191642845003082 0.27616597179226121 0.35440246888853316 0.38870638914131778 0.42966246284769183 0.46794880540155198 0.51625337402339488 0.56805657115110464 0.60110113588799108 0.65265514436056371 0.71981658484994937 0.76672188278771769 0.78907145930999134 0.85026721962587970 0.89013381950951398 0.90129581528155878 0.97325864802070683 1.1045565526243837 1.1181062014257506 1.1498198697769697 1.2921232241575695 1.3484479004575232 1.4481533981366670 1.5027945507517346 1.6654038609384216 1.7893458698553473 1.8349401509330387 1.9052108381118824 2.0088075489989019 2.1972153636297613 2.2724401091601920 2.3309768274297622 2.3989376711387362 2.4360682058113023 2.4905385244608644 2.5256190234469327 2.6672938985952652 2.7420780120279984 2.8231718610064922 2.9013565796440135 2.9098046145765473 3.1215493193767578 3.1497872799216133 3.2149734176170752 3.2977910908943691 3.3314521934271677 3.3496067966575689 3.4437160289274544 3.5385322857726855 3.6148966340425974 3.7874139285705142 3.8770321514790171 3.9543601065901535 4.0488030353036963 4.1015327105194537 4.6077455025340299 4.6393200720922811 4.8285782141690827 4.9155061402325044 5.0368631369596750 5.1424910432330924 5.5099945168796802 5.5375376415933513 5.6404173496506287 5.9182929615972091 5.9372500913316006 6.3509524853734716 6.7417404068041433 6.7794691789417216 6.8040767989659026 6.8192817176814540 6.9568634584689848 7.0708296844812688 7.2598804684723834 7.2989680478151344 7.4619473519811494 7.5324234150202054 7.9621353546063407 8.0175416958606593 9.0272415684638538 9.1916278082610319 9.4116897578187331 9.7753978807072741 10.169473478315471 14.559225297440191 14.565824014153570 0.10304414572784833 0.13001382008468612 0.17270044984897792 0.39024407682649231 0.43064446496622988 0.45270846535640974 0.55499700271117736 0.57668340573824883 0.71761789119324282 0.74565283524970394 0.82876171314220803 0.88408012054421103 0.93635334437420947 0.98031585508822328 1.0726011285320056 1.2075642290248834 1.2763871935152871 1.4787019838450393 1.5153854923619399 1.6948519605453622 1.8111758551666601 1.8600210944820601 2.1849275718598493 2.2688752250945896 2.3277663162333733 2.3769435671400752 2.4781176247242840 2.5057135351314019 2.6693702107906092 2.7905929188077607 2.9106231846357993 2.9345440001392440 3.1306333990204256 3.1411650839872869 3.1991366992266355 3.2729651626507148 3.3530182935196087 3.3590760505694313 3.5481017539880644 3.7295163166960656 3.8438159216706764 3.9487886740227074 4.0957074765324126 4.5736712603286014 4.6669923987118418 4.8640039962769794 5.2922406495113359 5.5044349503276218 5.5156130845864819 5.5453690463661207 5.9023889740781259 5.9440652144029986 6.7417691386103602 6.7583597480123014 6.7718565515477307 6.8330410344497405 6.9578115659087381 7.2655614201100693 7.2975123270989730 7.4892372137194378 8.2257566232679107 9.0763490380556657 9.1590861053690293 9.6017485663628754 10.258914318819262 14.939602904194775 0.10231613466267284 0.13226959255655221 0.18055122651508521 0.28274457640190903 0.42213698306739444 0.48335941059377646 0.53127766341301930 0.65727150646547305 0.69247139685296233 0.76539296110139854 0.82549570663615301 0.88696057095612646 0.91317160318611357 0.94346380385490414 1.0920135059673208 1.1747469773447785 1.2696132399553290 1.4328236093705728 1.5054307396714988 1.7631898225060394 1.8667888691291492 1.8951751883257393 2.1542170661983953 2.2305121615229289 2.3390356655948530 2.4003707155951988 2.4661363197808090 2.5299324596642072 2.7823902676932302 2.8329073418292574 2.8876030384668274 2.9304480035371543 3.0056871822589226 3.0944117097731154 3.1638933326923246 3.2502840793207657 3.3606904294434834 3.4491191653808024 3.5887485162588524 3.7504401119267103 3.8782090499500934 4.0586202478876139 4.0790242096229754 4.6299872862740390 4.6680412580222628 4.9567079155831486 5.0717420373800639 5.5093607048970323 5.5372546913995206 5.8504640190177444 5.9300657942397024 6.0328939672719182 6.7434303266682267 6.7771175357694275 6.8085466156569643 6.8665348530316583 7.0151653750699534 7.2700662791067003 7.3098898403830095 7.5082304374281863 8.0224513876055177 9.0197147761471683 9.2818698330644551 9.7977101493676937 10.039975588370687 14.617989976985656 0.11700222611006558 0.22020328293657282 0.42063099742281967 0.47748375890666228 0.61658016092492696 0.84194369371680322 0.86662735886122022 0.88365743493997495 1.0010795186253492 1.1411383677861637 1.4542571265888782 1.7607835870881521 1.8055413135141909 1.8665112064928466 2.2690945473346877 2.3061207183768024 2.3976453315370825 2.4897090913852056 2.7280424086568753 2.8816267366750181 2.9321807587452358 3.1257857912267037 3.1913560888192851 3.2790922971366339 3.3142531778516289 3.3681956366062855 3.5101891804892160 3.8646161531786154 4.0906456451935451 4.6461874420606879 4.6788522519698326 5.5091765347066071 5.5379327231764108 5.7764816386677706 5.9047283204031649 5.9277749028461715 6.7281833468302796 6.7450838165203120 6.7680741916732972 7.0031211548668306 7.2680367380015278 7.2983142948590274 9.0197077247246380 9.1498397401475611 9.6602550556949751 + @CHECKOUT-I, Total execution time (CPU/WALL): 667.19/ 136.70 seconds. +--executable xvtran finished with status 0 in 136.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.42/ 34.03 seconds. +--executable xintprc finished with status 0 in 34.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.53/ 6.59 seconds. +--executable xfillfc finished with status 0 in 6.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00142 2.00138 2.00058 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98030 1.98023 1.98017 1.96119 1.96113 1.96057 + 1.96030 1.95037 1.93846 1.93802 1.93776 1.93752 1.93670 1.93400 + 1.93168 1.93157 1.93062 1.92849 1.91607 1.89609 1.88802 1.88591 + 1.87535 0.12491 0.11549 0.11377 0.10298 0.08115 0.07702 0.07327 + 0.07031 0.06390 0.02743 0.02638 0.02635 0.02571 0.02348 0.02346 + 0.01828 0.01724 0.01719 0.01452 0.01293 0.01260 0.01226 0.01212 + 0.01181 0.01146 0.00973 0.00971 0.00918 0.00917 0.00896 0.00890 + 0.00877 0.00855 0.00839 0.00828 0.00814 0.00803 0.00803 0.00802 + 0.00788 0.00755 0.00726 0.00701 0.00700 0.00691 0.00677 0.00672 + 0.00630 0.00624 0.00596 0.00562 0.00555 0.00505 0.00478 0.00455 + 0.00437 0.00427 0.00419 0.00413 0.00367 0.00319 0.00315 0.00298 + 0.00294 0.00287 0.00285 0.00275 0.00265 0.00259 0.00255 0.00249 + 0.00245 0.00238 0.00235 0.00227 0.00215 0.00209 0.00171 0.00171 + 0.00167 0.00162 0.00152 0.00146 0.00145 0.00143 0.00143 0.00141 + 0.00139 0.00136 0.00115 0.00111 0.00111 0.00108 0.00107 0.00096 + 0.00095 0.00091 0.00088 0.00088 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00069 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00059 0.00058 0.00057 0.00056 0.00054 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00027 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00022 0.00022 0.00021 0.00021 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00009 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1118.60/ 170.52 seconds. +--executable xdens finished with status 0 in 170.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.45/ 58.49 seconds. +--executable xanti finished with status 0 in 58.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 886.07/ 28.95 seconds. +--executable xbcktrn finished with status 0 in 29.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2661573412 + C #2 y -2.0501277145 + C #2 z 1.4450274565 + C #3 x 2.7113939079 + C #3 z -0.1962492006 + O #4 y 2.6392588907 + O #4 z -1.7358160222 + O #5 x -3.3099737302 + O #5 z 0.2208804251 + + + FE#1 0.0000000000 0.0000000000 0.2661573412 + C #2 1 0.0000000000 -1.0250638573 0.7225137282 + C #2 2 0.0000000000 1.0250638573 0.7225137282 + C #3 1 1.3556969540 0.0000000000 -0.0981246003 + C #3 2 -1.3556969540 0.0000000000 -0.0981246003 + O #4 1 0.0000000000 1.3196294453 -0.8679080111 + O #4 2 0.0000000000 -1.3196294453 -0.8679080111 + O #5 1 -1.6549868651 0.0000000000 0.1104402125 + O #5 2 1.6549868651 0.0000000000 0.1104402125 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -36.5868375077 + C #2 y -21.8426437438 + C #2 z -1.2603915764 + C #3 x 11.2612474329 + C #3 z -5.7134760494 + O #4 y -93.0055646527 + O #4 z 54.7610917824 + O #5 x 108.5645028150 + O #5 z -11.2003866490 + + + FE#1 0.0000000000 0.0000000000 -36.5868375077 + C #2 1 0.0000000000 -10.9213218719 -0.6301957882 + C #2 2 0.0000000000 10.9213218719 -0.6301957882 + C #3 1 5.6306237164 0.0000000000 -2.8567380247 + C #3 2 -5.6306237164 0.0000000000 -2.8567380247 + O #4 1 0.0000000000 -46.5027823263 27.3805458912 + O #4 2 0.0000000000 46.5027823263 27.3805458912 + O #5 1 54.2822514075 0.0000000000 -5.6001933245 + O #5 2 -54.2822514075 0.0000000000 -5.6001933245 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2029234162 + C #2 y -0.7410984220 + C #2 z 0.5439008014 + C #3 x 1.0078594991 + C #3 z -0.0832459899 + O #4 y 1.1517170793 + O #4 z -0.7611759665 + O #5 x -1.4858081842 + O #5 z 0.0975977387 + + + FE#1 0.0000000000 0.0000000000 0.2029234162 + C #2 1 0.0000000000 -0.3705492110 0.2719504007 + C #2 2 0.0000000000 0.3705492110 0.2719504007 + C #3 1 0.5039297496 0.0000000000 -0.0416229949 + C #3 2 -0.5039297496 0.0000000000 -0.0416229949 + O #4 1 0.0000000000 0.5758585396 -0.3805879832 + O #4 2 0.0000000000 -0.5758585396 -0.3805879832 + O #5 1 -0.7429040921 0.0000000000 0.0487988694 + O #5 2 0.7429040921 0.0000000000 0.0487988694 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.93235947 -4.91156872 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.70 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 19.9741521067 + C #2 y 7.8810972403 + C #2 z 3.0321349350 + C #3 x -0.4355499453 + C #3 z 1.8930852144 + O #4 y 52.1190817304 + O #4 z -31.0368630739 + O #5 x -61.6843049581 + O #5 z 6.1374908177 + + + FE#1 0.0000000000 0.0000000000 19.9741521067 + C #2 1 0.0000000000 3.9405486202 1.5160674675 + C #2 2 0.0000000000 -3.9405486202 1.5160674675 + C #3 1 -0.2177749727 0.0000000000 0.9465426072 + C #3 2 0.2177749727 0.0000000000 0.9465426072 + O #4 1 0.0000000000 26.0595408652 -15.5184315370 + O #4 2 0.0000000000 -26.0595408652 -15.5184315370 + O #5 1 -30.8421524791 0.0000000000 3.0687454089 + O #5 2 30.8421524791 0.0000000000 3.0687454089 + + + Evaluation of 2e integral derivatives required 8044.83 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0011516992 + C #2 y -0.0100559646 + C #2 z 0.0045280118 + C #3 x 0.0043461976 + C #3 z -0.0019194409 + O #4 y 0.0030029502 + O #4 z -0.0015152200 + O #5 x 0.0031008045 + O #5 z 0.0000583482 + + + FE#1 0.0000000000 0.0000000000 -0.0011516992 + C #2 1 0.0000000000 -0.0050279823 0.0022640059 + C #2 2 0.0000000000 0.0050279823 0.0022640059 + C #3 1 0.0021730988 0.0000000000 -0.0009597204 + C #3 2 -0.0021730988 0.0000000000 -0.0009597204 + O #4 1 0.0000000000 0.0015014751 -0.0007576100 + O #4 2 0.0000000000 -0.0015014751 -0.0007576100 + O #5 1 0.0015504022 0.0000000000 0.0000291741 + O #5 2 -0.0015504022 0.0000000000 0.0000291741 + + + Molecular gradient norm 0.129E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.68729525 -1.74693057 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8049.48/ 406.16 seconds. +--executable xvdint finished with status 0 in 406.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 9. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 6.7375641597035747E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.001151699232374 + 0.000000000000000 -0.005027982324830 0.002264005917522 + 0.000000000000000 0.005027982324830 0.002264005917522 + 0.002173098781503 0.000000000000000 -0.000959720431609 + -0.002173098781503 0.000000000000000 -0.000959720431609 + 0.000000000000000 0.001501475116556 -0.000757609979183 + 0.000000000000000 -0.001501475116556 -0.000757609979183 + 0.001550402238794 0.000000000000000 0.000029174109396 + -0.001550402238794 0.000000000000000 0.000029174109396 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000012 + [RC1 ] 3.385975962589747 0.005511913309934 + [AC1 ] 1.118950047443690 0.000536874407795 + [RC1 ] 3.385975962589747 0.005511913309934 + [AC1 ] 1.118950047443690 0.000536874407795 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.474839121834208 0.002224143296048 + [AC2 ] 1.627675667984116 0.002900207021986 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.474839121834208 0.002224143296048 + [AC2 ] 1.627675667984116 0.002900207021986 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.555240232036303 -0.001680693643818 + [AO1 ] 1.067467902356258 -0.000336506438437 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.555240232036303 -0.001680693643818 + [AO1 ] 1.067467902356258 -0.000336506438437 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.641424872748561 0.001545965475037 + [AO2 ] 1.629952108806860 -0.000681398673909 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.641424872748561 0.001545965475037 + [AO2 ] 1.629952108806860 -0.000681398673909 + [D180 ] 3.141592653589793 -0.000000000000000 + 8 -1 0 **** + Hessian from cycle 8 read. + BFGS update using last two gradients and previous step. + Optimization cycle 9. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.698441 -0.115913 0.161334 -0.066431 -0.616416 + AC1 -0.115913 1.186388 -0.039440 0.090185 0.307287 + RC2 0.161334 -0.039440 1.698315 0.000857 -0.248692 + AC2 -0.066431 0.090185 0.000857 1.104698 -0.034684 + RO1 -0.616416 0.307287 -0.248692 -0.034684 1.309101 + AO1 0.144229 -0.761820 0.067861 -0.042212 -0.237800 + RO2 -0.104130 0.171834 -0.786435 -0.130107 -0.067985 + AO2 0.074274 0.017242 -0.048080 -0.738716 -0.092285 + + AO1 RO2 AO2 + RC1 0.144229 -0.104130 0.074274 + AC1 -0.761820 0.171834 0.017242 + RC2 0.067861 -0.786435 -0.048080 + AC2 -0.042212 -0.130107 -0.738716 + RO1 -0.237800 -0.067985 -0.092285 + AO1 0.861404 -0.113960 -0.013802 + RO2 -0.113960 1.584578 0.037684 + AO2 -0.013802 0.037684 0.841695 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.057400 0.023649 0.306080 0.479132 0.535420 + AC1 -0.295401 -0.563830 -0.101420 -0.046367 0.610191 + RC2 0.112342 0.002400 0.442684 -0.495005 0.097991 + AC2 0.587013 -0.226402 -0.108976 -0.014098 0.223598 + RO1 0.170708 -0.020777 0.595155 0.519435 -0.192732 + AO1 -0.222092 -0.739005 0.194014 0.036176 -0.466092 + RO2 0.129727 -0.002209 0.493180 -0.501818 0.116349 + AO2 0.675976 -0.289323 -0.230449 0.010574 -0.116059 + + 6 7 8 + RC1 0.007478 0.448528 0.430099 + AC1 -0.239506 -0.250697 -0.299754 + RC2 -0.226052 -0.428236 0.549806 + AC2 0.690940 -0.254331 0.002228 + RO1 -0.128639 -0.393473 -0.371337 + AO1 0.204001 0.206767 0.252957 + RO2 0.102008 0.493176 -0.470057 + AO2 -0.587804 0.217042 0.006271 + The eigenvalues of the Hessian matrix: + 0.17944 0.24997 0.66297 0.99826 1.62573 1.67567 + 2.17555 2.71703 + Gradients along Hessian eigenvectors: + 0.00232 -0.00049 0.00305 -0.00027 0.00691 0.00300 + 0.00262 0.00459 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01042. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0055119133 -0.0020677543 1.7917813073 1.7897135530 + AC1 0.0005368744 0.0731781254 64.1111152045 64.1842933299 + RC2 0.0022241433 -0.0015123646 1.8388056658 1.8372933012 + AC2 0.0029002070 -0.3811274039 93.2589461916 92.8778187877 + RO1 -0.0016806936 -0.0010053049 2.9397065174 2.9387012126 + AO1 -0.0003365064 0.0597997112 61.1614055707 61.2212052819 + RO2 0.0015459655 -0.0017065716 2.9853134650 2.9836068934 + AO2 -0.0006813987 -0.2818909979 93.3893766431 93.1074856451 +-------------------------------------------------------------------------- + Minimum force: 0.000336506 / RMS force: 0.002495489 + Updating structure... + Rotational constants (in cm-1): + 0.0263700222 0.0396339767 0.0503039321 + Rotational constants (in MHz): + 790.5534867214 1188.1968971854 1508.0741554671 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.63670865 + X 0 -0.00000000 0.00000000 1.72544950 + C 6 0.00000000 -3.04453610 0.83610739 + C 6 -0.00000000 3.04453610 0.83610739 + C 6 3.46760254 0.00000000 -0.81102397 + C 6 -3.46760254 -0.00000000 -0.81102397 + O 8 0.00000000 -4.86741918 2.03683227 + O 8 -0.00000000 4.86741918 2.03683227 + O 8 5.62990949 0.00000000 -0.94235136 + O 8 -5.62990949 -0.00000000 -0.94235136 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78971 1.67843 0.00000 + C [ 4] 1.78971 1.67843 3.22220 0.00000 + C [ 5] 1.83729 2.27349 2.59278 2.59278 0.00000 + C [ 6] 1.83729 2.27349 2.59278 2.59278 3.66995 + O [ 7] 2.93870 2.58099 1.15509 4.23477 3.50323 + O [ 8] 2.93870 2.58099 4.23477 1.15509 3.50323 + O [ 9] 2.98361 3.29678 3.51527 3.51527 1.14635 + O [10] 2.98361 3.29678 3.51527 3.51527 4.81470 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50323 0.00000 + O [ 8] 3.50323 5.15145 0.00000 + O [ 9] 4.81470 4.24211 4.24211 0.00000 + O [10] 1.14635 4.24211 4.24211 5.95844 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0503039321 0.0396339767 0.0263700222 + Rotational constants (in MHz): + 1508.0741554671 1188.1968971854 790.5534867214 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.87/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.636708651254320 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 584.2397784464 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.42/ 0.11 SECONDS. + @TWOEL-I, 24873965 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102173705 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52835107 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82328154 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 262210931. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3645.78/ 157.20 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3647.91/ 157.41 seconds. +--executable xvmol finished with status 0 in 157.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.46/ 0.13 seconds. +--executable xvmol2ja finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.021 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + 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-1713.332021898015682 0.1191270194D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 190 -1713.332021898025232 0.1742643141D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 191 -1713.332021898022504 0.1617924128D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 192 -1713.332021898020685 0.1949657102D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 193 -1713.332021898026596 0.1173386277D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 194 -1713.332021898025232 0.1058829913D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999972 + E(SCF)= -1713.332021898020230 0.8492118120D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3055301006 -7110.4849641065 A1 A1 (1) + 2 2 -31.8766520135 -867.4077994473 A1 A1 (1) + 3 109 -27.3673940384 -744.7046518367 B1 B1 (2) + 4 185 -27.3556811908 -744.3859290507 B2 B2 (3) + 5 3 -27.3441184748 -744.0712915536 A1 A1 (1) + 6 110 -20.6768235660 -562.6449735496 E B1 (2) + 7 4 -20.6768232201 -562.6449641371 E A1 (1) + 8 186 -20.6431749024 -561.7293468617 E B2 (3) + 9 5 -20.6431747976 -561.7293440094 E A1 (1) + 10 111 -11.3933335662 -310.0283678729 E B1 (2) + 11 6 -11.3933325018 -310.0283389109 E A1 (1) + 12 187 -11.3716537354 -309.4384296849 E B2 (3) + 13 7 -11.3716529334 -309.4384078618 E A1 (1) + 14 8 -4.0779284817 -110.9660753944 A1 A1 (1) + 15 112 -2.6718910075 -72.7058506072 B1 B1 (2) + 16 188 -2.6646985332 -72.5101334321 B2 B2 (3) + 17 9 -2.6466527197 -72.0190818819 A1 A1 (1) + 18 10 -1.5225992104 -41.4320308781 A1 A1 (1) + 19 113 -1.5224938566 -41.4291640556 B1 B1 (2) + 20 11 -1.4881761749 -40.4953324613 A1 A1 (1) + 21 189 -1.4880434132 -40.4917198316 B2 B2 (3) + 22 12 -0.8425857504 -22.9279239028 A1 A1 (1) + 23 114 -0.8201785404 -22.3181927204 B1 B1 (2) + 24 13 -0.7967443814 -21.6805168341 A1 A1 (1) + 25 190 -0.7944299479 -21.6175378968 B2 B2 (3) + 26 14 -0.7099153968 -19.3177800451 A1 A1 (1) + 27 261 -0.6655101555 -18.1094519977 A2 A2 (4) + 28 191 -0.6613369764 -17.9958940214 B2 B2 (3) + 29 115 -0.6577040138 -17.8970360834 B1 B1 (2) + 30 15 -0.6498745875 -17.6839865624 A1 A1 (1) + 31 116 -0.6482401020 -17.6395099502 B1 B1 (2) + 32 192 -0.6286372844 -17.1060901649 B2 B2 (3) + 33 16 -0.6282993240 -17.0968937941 A1 A1 (1) + 34 262 -0.6202153522 -16.8769177388 A2 A2 (4) + 35 193 -0.6103457427 -16.6083520112 B2 B2 (3) + 36 117 -0.5988247288 -16.2948492851 B1 B1 (2) + 37 17 -0.5979874390 -16.2720654702 A1 A1 (1) + 38 118 -0.4271878078 -11.6243712210 B1 B1 (2) + 39 263 -0.4256168578 -11.5816234985 A2 A2 (4) + 40 18 -0.3552438170 -9.6666757053 A1 A1 (1) + 41 194 -0.3273326898 -8.9071753228 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0087257763 0.2374404444 A1 A1 (1) + 43 20 0.0764411159 2.0800685126 A1 A1 (1) + 44 195 0.1021741195 2.7802991397 B2 B2 (3) + 45 119 0.1029528142 2.8014884995 B1 B1 (2) + 46 264 0.1168765468 3.1803725254 A2 A2 (4) + 47 21 0.1214381290 3.3044994885 A1 A1 (1) + 48 120 0.1298651693 3.5338109110 B1 B1 (2) 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30 0.5683376859 15.4652546712 A1 A1 (1) + 72 126 0.5768968589 15.6981616095 B1 B1 (2) + 73 31 0.6013769394 16.3642984653 A1 A1 (1) + 74 268 0.6162439611 16.7688506948 A2 A2 (4) + 75 32 0.6535490420 17.7839735539 A1 A1 (1) + 76 202 0.6575959708 17.8940960844 B2 B2 (3) + 77 203 0.6925629217 18.8455951897 B2 B2 (3) + 78 127 0.7178070796 19.5325236509 B1 B1 (2) + 79 33 0.7196900530 19.5837619623 A1 A1 (1) + 80 128 0.7459196387 20.2975052752 B1 B1 (2) + 81 204 0.7670939285 20.8736869931 B2 B2 (3) + 82 34 0.7675578810 20.8863117807 A1 A1 (1) + 83 35 0.7894487357 21.4819922207 A1 A1 (1) + 84 205 0.8251234186 22.4527496945 B2 B2 (3) + 85 129 0.8291570159 22.5625094594 B1 B1 (2) + 86 269 0.8423178471 22.9206338816 A2 A2 (4) + 87 36 0.8487547131 23.0957899117 A1 A1 (1) + 88 270 0.8669537144 23.5910099121 A2 A2 (4) + 89 130 0.8843402649 24.0641220041 B1 B1 (2) + 90 271 0.8856701562 24.1003101872 A2 A2 (4) + 91 206 0.8862256124 24.1154249174 B2 B2 (3) + 92 37 0.8901891178 24.2232773830 A1 A1 (1) + 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39.6471830045 A2 A2 (4) + 115 136 1.4790986277 40.2483198460 B1 B1 (2) + 116 46 1.5040688719 40.9277947336 A1 A1 (1) + 117 213 1.5058502100 40.9762674071 B2 B2 (3) + 118 137 1.5155687729 41.2407229477 B1 B1 (2) + 119 47 1.6653341409 45.3160457959 A1 A1 (1) + 120 138 1.6967482658 46.1708675948 B1 B1 (2) + 121 275 1.7580878511 47.8400025677 A2 A2 (4) + 122 214 1.7640457690 48.0021257564 B2 B2 (3) + 123 48 1.7908931410 48.7326798881 A1 A1 (1) + 124 276 1.8060854730 49.1460842587 A2 A2 (4) + 125 139 1.8116327522 49.2970334003 B1 B1 (2) + 126 49 1.8361428986 49.9639883914 A1 A1 (1) + 127 140 1.8600933229 50.6157125684 B1 B1 (2) + 128 215 1.8676735863 50.8219820228 B2 B2 (3) + 129 277 1.8678688012 50.8272940895 A2 A2 (4) + 130 216 1.8960309152 51.5936241728 B2 B2 (3) + 131 50 1.9077286968 51.9119369923 A1 A1 (1) + 132 51 2.0100006535 54.6948984178 A1 A1 (1) + 133 217 2.1539974007 58.6132491132 B2 B2 (3) + 134 141 2.1857145016 59.4763153073 B1 B1 (2) + 135 52 2.1973328854 59.7924676007 A1 A1 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2.6708700572 72.6780691390 B1 B1 (2) + 158 282 2.7260228833 74.1788538340 A2 A2 (4) + 159 60 2.7418921463 74.6106784340 A1 A1 (1) + 160 223 2.7824316183 75.7138135488 B2 B2 (3) + 161 148 2.7918388493 75.9697973199 B1 B1 (2) + 162 61 2.8208094193 76.7581266072 A1 A1 (1) + 163 224 2.8321625208 77.0670602060 B2 B2 (3) + 164 283 2.8814358020 78.4078543512 A2 A2 (4) + 165 225 2.8870002280 78.5592700793 B2 B2 (3) + 166 62 2.9005341394 78.9275465333 A1 A1 (1) + 167 149 2.9105672438 79.2005611825 B1 B1 (2) + 168 63 2.9120582460 79.2411334163 A1 A1 (1) + 169 226 2.9298376227 79.7249348508 B2 B2 (3) + 170 284 2.9329996050 79.8109767642 A2 A2 (4) + 171 150 2.9364110820 79.9038077723 B1 B1 (2) + 172 227 3.0063565149 81.8071197633 B2 B2 (3) + 173 228 3.0945928556 84.2081526605 B2 B2 (3) + 174 64 3.1222363434 84.9603702057 A1 A1 (1) + 175 285 3.1279175626 85.1149640407 A2 A2 (4) + 176 151 3.1313662698 85.2088081332 B1 B1 (2) + 177 152 3.1417899992 85.4924522307 B1 B1 (2) + 178 65 3.1509056369 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(3) + 200 72 3.6135081935 98.3285568722 A1 A1 (1) + 201 158 3.7275979209 101.4330961879 B1 B1 (2) + 202 234 3.7494547154 102.0278498022 B2 B2 (3) + 203 73 3.7888338142 103.0994095584 A1 A1 (1) + 204 159 3.8454548568 104.6401464569 B1 B1 (2) + 205 291 3.8670722937 105.2283868197 A2 A2 (4) + 206 235 3.8806270099 105.5972293982 B2 B2 (3) + 207 74 3.8850097603 105.7164901013 A1 A1 (1) + 208 160 3.9505060672 107.4987352191 B1 B1 (2) + 209 75 3.9629757506 107.8380525553 A1 A1 (1) + 210 76 4.0457445004 110.0903047387 A1 A1 (1) + 211 236 4.0609147713 110.5031087955 B2 B2 (3) + 212 237 4.0805994959 111.0387573835 B2 B2 (3) + 213 292 4.0924721709 111.3618292966 A2 A2 (4) + 214 161 4.0970922930 111.4875492114 B1 B1 (2) + 215 77 4.1017508283 111.6143144013 A1 A1 (1) + 216 162 4.5747583481 124.4855033735 B1 B1 (2) + 217 78 4.6107605466 125.4651729978 A1 A1 (1) + 218 238 4.6301170722 125.9918908390 B2 B2 (3) + 219 79 4.6385294419 126.2208030550 A1 A1 (1) + 220 293 4.6467623396 126.4448315916 A2 A2 (4) + 221 163 4.6669466630 126.9940749543 B1 B1 (2) + 222 239 4.6689619906 127.0489148070 B2 B2 (3) + 223 294 4.6789344245 127.3202785281 A2 A2 (4) + 224 80 4.8304795293 131.4440304763 A1 A1 (1) + 225 164 4.8645158857 132.3702068210 B1 B1 (2) + 226 81 4.9173521325 133.8079541901 A1 A1 (1) + 227 240 4.9568236987 134.8820301108 B2 B2 (3) + 228 82 5.0377741841 137.0848048061 A1 A1 (1) + 229 241 5.0786446841 138.1969476523 B2 B2 (3) + 230 83 5.1443422153 139.9846683615 A1 A1 (1) + 231 165 5.3006607713 144.2383125213 B1 B1 (2) + 232 166 5.5036035385 149.7606659670 B1 B1 (2) + 233 295 5.5090203181 149.9080640353 A2 A2 (4) + 234 242 5.5092048231 149.9130846704 B2 B2 (3) + 235 84 5.5098425038 149.9304368439 A1 A1 (1) + 236 167 5.5150942580 150.0733443424 B1 B1 (2) + 237 243 5.5376179611 150.6862454616 B2 B2 (3) + 238 85 5.5379275112 150.6946687492 A1 A1 (1) + 239 296 5.5382928690 150.7046106396 A2 A2 (4) + 240 168 5.5456700089 150.9053528211 B1 B1 (2) + 241 86 5.6435372064 153.5684546546 A1 A1 (1) + 242 297 5.7727958587 157.0857614009 A2 A2 (4) + 243 244 5.8514975608 159.2273435901 B2 B2 (3) + 244 169 5.9026966381 160.6205413131 B1 B1 (2) + 245 298 5.9052717140 160.6906126897 A2 A2 (4) + 246 87 5.9185365135 161.0515662360 A1 A1 (1) + 247 299 5.9271224908 161.2852025555 A2 A2 (4) + 248 245 5.9296562291 161.3541490801 B2 B2 (3) + 249 88 5.9366622013 161.5447912761 A1 A1 (1) + 250 170 5.9429293041 161.7153278133 B1 B1 (2) + 251 246 6.0337077055 164.1855336968 B2 B2 (3) + 252 89 6.3533383389 172.8831254085 A1 A1 (1) + 253 300 6.7282089946 183.0838745468 A2 A2 (4) + 254 90 6.7416067926 183.4484471666 A1 A1 (1) + 255 171 6.7417681511 183.4528379542 B1 B1 (2) + 256 247 6.7434500550 183.4986048867 B2 B2 (3) + 257 301 6.7449232546 183.5386926850 A2 A2 (4) + 258 172 6.7574588066 183.8798023955 B1 B1 (2) + 259 302 6.7684207951 184.1780932690 A2 A2 (4) + 260 173 6.7720970313 184.2781287401 B1 B1 (2) + 261 248 6.7773962935 184.4223289953 B2 B2 (3) + 262 91 6.7795315807 184.4804331146 A1 A1 (1) + 263 92 6.8030408510 185.1201528824 A1 A1 (1) + 264 249 6.8079759991 185.2544450906 B2 B2 (3) + 265 93 6.8213304628 185.6178385224 A1 A1 (1) + 266 174 6.8319432345 185.9066267223 B1 B1 (2) + 267 250 6.8670116623 186.8608871550 B2 B2 (3) + 268 94 6.9552388486 189.2616709484 A1 A1 (1) + 269 175 6.9583577266 189.3465399324 B1 B1 (2) + 270 303 6.9986215741 190.4421749248 A2 A2 (4) + 271 251 7.0136729159 190.8517427555 B2 B2 (3) + 272 95 7.0738054151 192.4880312470 A1 A1 (1) + 273 96 7.2599812715 197.5541338550 A1 A1 (1) + 274 176 7.2655722211 197.7062713297 B1 B1 (2) + 275 304 7.2681850524 197.7773700834 A2 A2 (4) + 276 252 7.2704457206 197.8388859919 B2 B2 (3) + 277 177 7.2982471690 198.5954018623 B1 B1 (2) + 278 305 7.2989091993 198.6134166231 A2 A2 (4) + 279 97 7.2996957450 198.6348196207 A1 A1 (1) + 280 253 7.3107429831 198.9354302530 B2 B2 (3) + 281 98 7.4617276545 203.0439320322 A1 A1 (1) + 282 178 7.4898244558 203.8084848668 B1 B1 (2) + 283 254 7.5087253928 204.3228055086 B2 B2 (3) + 284 99 7.5328435668 204.9790943887 A1 A1 (1) + 285 100 7.9655295971 216.7530798516 A1 A1 (1) + 286 101 8.0195987610 218.2243766000 A1 A1 (1) + 287 255 8.0288014652 218.4747949119 B2 B2 (3) + 288 179 8.2296156691 223.9392272056 B1 B1 (2) + 289 256 9.0188007319 245.4140445249 B2 B2 (3) + 290 306 9.0195013420 245.4331090944 A2 A2 (4) + 291 102 9.0268227902 245.6323358277 A1 A1 (1) + 292 180 9.0770733992 246.9997244156 B1 B1 (2) + 293 307 9.1520636773 249.0403136232 A2 A2 (4) + 294 181 9.1588834457 249.2258889564 B1 B1 (2) + 295 103 9.1929034230 250.1516196023 A1 A1 (1) + 296 257 9.2836479744 252.6209043821 B2 B2 (3) + 297 104 9.4181763718 256.2816081807 A1 A1 (1) + 298 182 9.6024622862 261.2962828529 B1 B1 (2) + 299 308 9.6618429345 262.9121124400 A2 A2 (4) + 300 105 9.7713716929 265.8925414798 A1 A1 (1) + 301 258 9.7983304455 266.6261264319 B2 B2 (3) + 302 259 10.0430926947 273.2864458366 B2 B2 (3) + 303 106 10.1715691719 276.7824685167 A1 A1 (1) + 304 183 10.2623428282 279.2525452801 B1 B1 (2) + 305 107 14.5411124963 395.6837871989 A1 A1 (1) + 306 108 14.5654060813 396.3448492546 A1 A1 (1) + 307 260 14.6015946482 397.3295902235 B2 B2 (3) + 308 184 14.9514838929 406.8505606096 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 913.81/ 261.03 seconds. +--executable xvscf finished with status 0 in 261.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24873965 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52835107 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102173705 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82328154 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225992 1 147 3.1313663 2 + 2 -1.4881762 1 148 3.1417900 2 + 3 -0.8425858 1 149 3.1949147 2 + 4 -0.7967444 1 150 3.2743956 2 + 5 -0.7099154 1 151 3.3546144 2 + 6 -0.6498746 1 152 3.3602809 2 + 7 -0.6282993 1 153 3.5520739 2 + 8 -0.5979874 1 154 3.7275979 2 + 9 -0.3552438 1 155 3.8454549 2 + 10 -1.5224939 2 156 3.9505061 2 + 11 -0.8201785 2 157 4.0970923 2 + 12 -0.6577040 2 158 4.5747583 2 + 13 -0.6482401 2 159 4.6669467 2 + 14 -0.5988247 2 160 4.8645159 2 + 15 -0.4271878 2 161 5.3006608 2 + 16 -1.4880434 3 162 5.5036035 2 + 17 -0.7944299 3 163 5.5150943 2 + 18 -0.6613370 3 164 5.5456700 2 + 19 -0.6286373 3 165 5.9026966 2 + 20 -0.6103457 3 166 5.9429293 2 + 21 -0.3273327 3 167 6.7417682 2 + 22 -0.6655102 4 168 6.7574588 2 + 23 -0.6202154 4 169 6.7720970 2 + 24 -0.4256169 4 170 6.8319432 2 + 25 0.0087258 1 171 6.9583577 2 + 26 0.0764411 1 172 7.2655722 2 + 27 0.1214381 1 173 7.2982472 2 + 28 0.1559944 1 174 7.4898245 2 + 29 0.2610736 1 175 8.2296157 2 + 30 0.2759065 1 176 9.0770734 2 + 31 0.3542968 1 177 9.1588834 2 + 32 0.3884281 1 178 9.6024623 2 + 33 0.4296925 1 179 10.2623428 2 + 34 0.4681694 1 180 14.9514839 2 + 35 0.5162327 1 181 0.1021741 3 + 36 0.5683377 1 182 0.1319621 3 + 37 0.6013769 1 183 0.1800799 3 + 38 0.6535490 1 184 0.2828714 3 + 39 0.7196901 1 185 0.4220696 3 + 40 0.7675579 1 186 0.4829126 3 + 41 0.7894487 1 187 0.5313772 3 + 42 0.8487547 1 188 0.6575960 3 + 43 0.8901891 1 189 0.6925629 3 + 44 0.9010162 1 190 0.7670939 3 + 45 0.9726663 1 191 0.8251234 3 + 46 1.1048114 1 192 0.8862256 3 + 47 1.1182636 1 193 0.9124334 3 + 48 1.1509167 1 194 0.9428075 3 + 49 1.2924216 1 195 1.0922476 3 + 50 1.3482982 1 196 1.1747140 3 + 51 1.4480233 1 197 1.2716451 3 + 52 1.5040689 1 198 1.4340119 3 + 53 1.6653341 1 199 1.5058502 3 + 54 1.7908931 1 200 1.7640458 3 + 55 1.8361429 1 201 1.8676736 3 + 56 1.9077287 1 202 1.8960309 3 + 57 2.0100007 1 203 2.1539974 3 + 58 2.1973329 1 204 2.2310389 3 + 59 2.2736358 1 205 2.3383162 3 + 60 2.3314786 1 206 2.4009624 3 + 61 2.3988550 1 207 2.4668830 3 + 62 2.4370267 1 208 2.5296775 3 + 63 2.4912815 1 209 2.7824316 3 + 64 2.5258807 1 210 2.8321625 3 + 65 2.6674615 1 211 2.8870002 3 + 66 2.7418921 1 212 2.9298376 3 + 67 2.8208094 1 213 3.0063565 3 + 68 2.9005341 1 214 3.0945929 3 + 69 2.9120582 1 215 3.1640932 3 + 70 3.1222363 1 216 3.2501386 3 + 71 3.1509056 1 217 3.3615815 3 + 72 3.2170422 1 218 3.4501222 3 + 73 3.2983260 1 219 3.5925356 3 + 74 3.3317783 1 220 3.7494547 3 + 75 3.3552477 1 221 3.8806270 3 + 76 3.4422756 1 222 4.0609148 3 + 77 3.5409996 1 223 4.0805995 3 + 78 3.6135082 1 224 4.6301171 3 + 79 3.7888338 1 225 4.6689620 3 + 80 3.8850098 1 226 4.9568237 3 + 81 3.9629758 1 227 5.0786447 3 + 82 4.0457445 1 228 5.5092048 3 + 83 4.1017508 1 229 5.5376180 3 + 84 4.6107605 1 230 5.8514976 3 + 85 4.6385294 1 231 5.9296562 3 + 86 4.8304795 1 232 6.0337077 3 + 87 4.9173521 1 233 6.7434501 3 + 88 5.0377742 1 234 6.7773963 3 + 89 5.1443422 1 235 6.8079760 3 + 90 5.5098425 1 236 6.8670117 3 + 91 5.5379275 1 237 7.0136729 3 + 92 5.6435372 1 238 7.2704457 3 + 93 5.9185365 1 239 7.3107430 3 + 94 5.9366622 1 240 7.5087254 3 + 95 6.3533383 1 241 8.0288015 3 + 96 6.7416068 1 242 9.0188007 3 + 97 6.7795316 1 243 9.2836480 3 + 98 6.8030409 1 244 9.7983304 3 + 99 6.8213305 1 245 10.0430927 3 + 100 6.9552388 1 246 14.6015946 3 + 101 7.0738054 1 247 0.1168765 4 + 102 7.2599813 1 248 0.2211827 4 + 103 7.2996957 1 249 0.4208267 4 + 104 7.4617277 1 250 0.4757090 4 + 105 7.5328436 1 251 0.6162440 4 + 106 7.9655296 1 252 0.8423178 4 + 107 8.0195988 1 253 0.8669537 4 + 108 9.0268228 1 254 0.8856702 4 + 109 9.1929034 1 255 1.0024968 4 + 110 9.4181764 1 256 1.1393833 4 + 111 9.7713717 1 257 1.4570073 4 + 112 10.1715692 1 258 1.7580879 4 + 113 14.5411125 1 259 1.8060855 4 + 114 14.5654061 1 260 1.8678688 4 + 115 0.1029528 2 261 2.2674949 4 + 116 0.1298652 2 262 2.3051254 4 + 117 0.1724270 2 263 2.3968043 4 + 118 0.3907938 2 264 2.4925934 4 + 119 0.4298559 2 265 2.7260229 4 + 120 0.4536718 2 266 2.8814358 4 + 121 0.5530918 2 267 2.9329996 4 + 122 0.5768969 2 268 3.1279176 4 + 123 0.7178071 2 269 3.1928534 4 + 124 0.7459196 2 270 3.2800161 4 + 125 0.8291570 2 271 3.3162946 4 + 126 0.8843403 2 272 3.3679109 4 + 127 0.9366219 2 273 3.5090594 4 + 128 0.9806352 2 274 3.8670723 4 + 129 1.0732398 2 275 4.0924722 4 + 130 1.2078695 2 276 4.6467623 4 + 131 1.2750360 2 277 4.6789344 4 + 132 1.4790986 2 278 5.5090203 4 + 133 1.5155688 2 279 5.5382929 4 + 134 1.6967483 2 280 5.7727959 4 + 135 1.8116328 2 281 5.9052717 4 + 136 1.8600933 2 282 5.9271225 4 + 137 2.1857145 2 283 6.7282090 4 + 138 2.2689132 2 284 6.7449233 4 + 139 2.3281530 2 285 6.7684208 4 + 140 2.3758435 2 286 6.9986216 4 + 141 2.4757571 2 287 7.2681851 4 + 142 2.5057928 2 288 7.2989092 4 + 143 2.6708701 2 289 9.0195013 4 + 144 2.7918388 2 290 9.1520637 4 + 145 2.9105672 2 291 9.6618429 4 + 146 2.9364111 2 +------------------------------------------------------------------------ + -1.5225992103770165 -1.4881761748753179 -0.84258575044604989 -0.79674438140181147 -0.70991539684434635 -0.64987458750129790 -0.62829932395612764 -0.59798743897101858 -0.35524381701740121 -1.5224938565810131 -0.82017854044227634 -0.65770401380804178 -0.64824010198057802 -0.59882472881188165 -0.42718780777034915 -1.4880434131676887 -0.79442994790326593 -0.66133697639810218 -0.62863728438233812 -0.61034574270085395 -0.32733268984606279 -0.66551015549369696 -0.62021535218081558 -0.42561685777959435 8.7257763028773024E-003 7.6441115913287519E-002 0.12143812903136489 0.15599436627169369 0.26107363062607358 0.27590647402742319 0.35429684033290498 0.38842805139552528 0.42969252336807112 0.46816936258855796 0.51623265997918022 0.56833768588295164 0.60137693937681946 0.65354904204891040 0.71969005303381250 0.76755788096700672 0.78944873565911833 0.84875471313502215 0.89018911779967203 0.90101615611910602 0.97266633218848808 1.1048114349404727 1.1182635589070671 1.1509166770221200 1.2924216042532346 1.3482981510893381 1.4480233498047774 1.5040688719108704 1.6653341408546425 1.7908931409976301 1.8361428986162898 1.9077286968189040 2.0100006535439841 2.1973328853503773 2.2736357866012877 2.3314786208372777 2.3988550171218628 2.4370267143063411 2.4912815485267314 2.5258806955930364 2.6674614833648538 2.7418921462847994 2.8208094193120887 2.9005341394482089 2.9120582460446474 3.1222363434002549 3.1509056369092576 3.2170422090408168 3.2983260219290176 3.3317782735885855 3.3552477431704846 3.4422756458922525 3.5409995524897351 3.6135081934948969 3.7888338142494691 3.8850097603371485 3.9629757506308732 4.0457445003943047 4.1017508283440884 4.6107605465515302 4.6385294418720164 4.8304795292515728 4.9173521324925993 5.0377741840960724 5.1443422153054561 5.5098425037768202 5.5379275112211914 5.6435372063652869 5.9185365135088768 5.9366622013088488 6.3533383388544866 6.7416067926412362 6.7795315806919216 6.8030408509995040 6.8213304628381968 6.9552388486202323 7.0738054150897680 7.2599812714779546 7.2996957450054341 7.4617276544703035 7.5328435668110698 7.9655295971300148 8.0195987610085329 9.0268227901882589 9.1929034229960500 9.4181763717584293 9.7713716929138830 10.171569171918295 14.541112496284343 14.565406081287209 0.10295281420796024 0.12986516925821401 0.17242700722728865 0.39079383238114601 0.42985591016790742 0.45367177885939941 0.55309176099083934 0.57689685888841635 0.71780707962623402 0.74591963873521439 0.82915701593621227 0.88434026489320616 0.93662190180493077 0.98063518658621673 1.0732397697882718 1.2078694572510329 1.2750360255038395 1.4790986277447240 1.5155687728710667 1.6967482658291306 1.8116327522086961 1.8600933228696839 2.1857145016477157 2.2689131865378420 2.3281530388956324 2.3758434973345786 2.4757571354555505 2.5057927579370900 2.6708700572365873 2.7918388493211346 2.9105672437997701 2.9364110820003115 3.1313662697944631 3.1417899992064684 3.1949146680859317 3.2743955773732742 3.3546143810164319 3.3602809164167988 3.5520738942467980 3.7275979209472214 3.8454548568419740 3.9505060672189369 4.0970922930493900 4.5747583481350995 4.6669466630020313 4.8645158856925335 5.3006607713033160 5.5036035384744126 5.5150942580285660 5.5456700088638913 5.9026966380963710 5.9429293041116589 6.7417681511257985 6.7574588065769321 6.7720970312771227 6.8319432345472908 6.9583577265811041 7.2655722211368321 7.2982471689527362 7.4898244558473550 8.2296156690654225 9.0770733992027601 9.1588834456834132 9.6024622861646449 10.262342828187592 14.951483892935345 0.10217411951587010 0.13196213606241147 0.18007988199656169 0.28287138562892938 0.42206956220434216 0.48291255866859945 0.53137716195751639 0.65759597082355647 0.69256292165238198 0.76709392853060876 0.82512341855135152 0.88622561238282971 0.91243335814903537 0.94280750714214145 1.0922476311423668 1.1747139653193861 1.2716451464236620 1.4340118692758943 1.5058502099919930 1.7640457690355331 1.8676735862985812 1.8960309152397705 2.1539974007056628 2.2310388562853829 2.3383161917902626 2.4009624311454814 2.4668830223047085 2.5296774938677675 2.7824316182629607 2.8321625208497618 2.8870002279752738 2.9298376226928990 3.0063565148722642 3.0945928555969475 3.1640931756187256 3.2501386218139605 3.3615815221454426 3.4501221546350087 3.5925356373969342 3.7494547154171589 3.8806270098772835 4.0609147712589975 4.0805994958521303 4.6301170722186429 4.6689619906286897 4.9568236986718324 5.0786446841320876 5.5092048230964501 5.5376179610783502 5.8514975607648667 5.9296562290937036 6.0337077054588049 6.7434500550488226 6.7773962934667331 6.8079759991390141 6.8670116622970356 7.0136729158553797 7.2704457205923623 7.3107429831353619 7.5087253927910158 8.0288014651965867 9.0188007319343289 9.2836479744008056 9.7983304454828293 10.043092694675797 14.601594648196816 0.11687654679812455 0.22118271322771965 0.42082667927310313 0.47570897573865856 0.61624396114974000 0.84231784708019830 0.86695371438088686 0.88567015623356626 1.0024967581571602 1.1393832711052452 1.4570072539763474 1.7580878511197833 1.8060854729901692 1.8678688011681919 2.2674949142745118 2.3051254484112271 2.3968042759370944 2.4925933673667839 2.7260228832763449 2.8814358020166213 2.9329996050172369 3.1279175626422728 3.1928534127840211 3.2800160544398618 3.3162946235477033 3.3679109010104988 3.5090593754085679 3.8670722937129249 4.0924721709147551 4.6467623396036206 4.6789344244834572 5.5090203181405633 5.5382928689898021 5.7727958586939652 5.9052717139594746 5.9271224907854760 6.7282089945779493 6.7449232546185982 6.7684207951384447 6.9986215741170961 7.2681850524130542 7.2989091992678050 9.0195013420159711 9.1520636772626833 9.6618429344544925 + @CHECKOUT-I, Total execution time (CPU/WALL): 589.52/ 124.70 seconds. +--executable xvtran finished with status 0 in 124.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.332021898020 a.u. + E2(AA) = -0.321217754582 a.u. + E2(AB) = -1.495258668151 a.u. + E2(TOT) = -2.137694177314 a.u. + Total MP2 energy = -1715.469716075334 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09089 [ 21 21 183 183]-0.06815 [ 24 21 247 183] 0.06689 +[ 21 24 183 247] 0.06689 [ 24 15 247 116]-0.06657 [ 15 24 116 247]-0.06657 +[ 15 15 116 116]-0.06300 [ 21 15 183 116] 0.05453 [ 15 21 116 183] 0.05453 +[ 24 9 247 28] 0.05019 [ 9 24 28 247] 0.05019 [ 21 9 183 28]-0.04868 +[ 9 21 28 183]-0.04868 [ 9 9 28 28]-0.04423 [ 15 9 116 28] 0.04191 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7227244547. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.87/ 26.97 seconds. +--executable xintprc finished with status 0 in 27.23 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.137694177314 a.u. + The total correlation energy is -1.680187085432 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13292263E+00. + Largest element of DIIS residual : -0.13292263E+00. + The total correlation energy is -2.092577602269 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17228946E+00. + Largest element of DIIS residual : 0.37065025E-01. + The total correlation energy is -1.918406997131 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.49275846E-01. + Largest element of DIIS residual : -0.15214024E-01. + The total correlation energy is -1.915228606619 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16109720E-01. + Largest element of DIIS residual : -0.84004339E-02. + The total correlation energy is -1.939159398686 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.47099794E-02. + Largest element of DIIS residual : -0.42502761E-02. + The total correlation energy is -1.940310327832 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.34456505E-02. + Largest element of DIIS residual : -0.21896781E-02. + The total correlation energy is -1.939494796096 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.31259279E-02. + Largest element of DIIS residual : -0.17886648E-02. + The total correlation energy is -1.940345280775 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.75198830E-03. + Largest element of DIIS residual : 0.57297537E-03. + The total correlation energy is -1.940537866448 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.92795598E-03. + Largest element of DIIS residual : -0.41867261E-03. + The total correlation energy is -1.940252421784 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.50992878E-03. + Largest element of DIIS residual : -0.29273872E-03. + The total correlation energy is -1.940325188290 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.27721736E-03. + Largest element of DIIS residual : -0.17164291E-03. + The total correlation energy is -1.940333810526 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.23899759E-03. + Largest element of DIIS residual : -0.80475769E-04. + The total correlation energy is -1.940279087599 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.17332515E-03. + Largest element of DIIS residual : -0.12038988E-03. + The total correlation energy is -1.940332727424 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.36172789E-04. + Largest element of DIIS residual : 0.35003926E-04. + The total correlation energy is -1.940315487898 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.77718775E-04. + Largest element of DIIS residual : -0.27950578E-04. + The total correlation energy is -1.940300042979 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.20397698E-04. + Largest element of DIIS residual : -0.16568800E-04. + The total correlation energy is -1.940315413522 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.13375909E-04. + Largest element of DIIS residual : 0.12247108E-04. + The total correlation energy is -1.940314882514 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.12742993E-04. + Largest element of DIIS residual : 0.13087329E-04. + The total correlation energy is -1.940313028874 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.95659254E-05. + Largest element of DIIS residual : 0.92622271E-05. + The total correlation energy is -1.940316398459 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.95013547E-05. + Largest element of DIIS residual : 0.91738521E-05. + The total correlation energy is -1.940314286395 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.88060613E-05. + Largest element of DIIS residual : 0.61070420E-05. + The total correlation energy is -1.940313084418 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.48563317E-05. + Largest element of DIIS residual : 0.37703160E-05. + The total correlation energy is -1.940314682743 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.29306711E-05. + Largest element of DIIS residual : -0.19016943E-05. + The total correlation energy is -1.940314081424 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.13906698E-05. + Largest element of DIIS residual : -0.12248313E-05. + The total correlation energy is -1.940313482517 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.13262840E-05. + Largest element of DIIS residual : -0.92173382E-06. + The total correlation energy is -1.940313821564 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.63239559E-06. + Largest element of DIIS residual : -0.65718077E-06. + The total correlation energy is -1.940313633947 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.53313121E-06. + Largest element of DIIS residual : -0.42970062E-06. + The total correlation energy is -1.940313490929 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.51731070E-06. + Largest element of DIIS residual : -0.33868030E-06. + The total correlation energy is -1.940313666435 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.32646915E-06. + Largest element of DIIS residual : -0.23287458E-06. + The total correlation energy is -1.940313619802 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.26977331E-06. + Largest element of DIIS residual : -0.17603122E-06. + The total correlation energy is -1.940313605670 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.30127654E-06. + Largest element of DIIS residual : -0.92511303E-07. + The total correlation energy is -1.940313641811 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.21199028E-06. + Largest element of DIIS residual : 0.17336526E-06. + The total correlation energy is -1.940313636224 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.64675694E-07. + Largest element of DIIS residual : 0.37699670E-07. + The total correlation energy is -1.940313643793 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.10563143E-06. + Largest element of DIIS residual : 0.42403723E-07. + The total correlation energy is -1.940313661871 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.38826318E-07. + Largest element of DIIS residual : 0.32548246E-07. + The total correlation energy is -1.940313650015 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : 0.36673382E-07. + Largest element of DIIS residual : 0.18049648E-07. + The total correlation energy is -1.940313652805 a.u. + Convergence information after 37 iterations: + Largest element of residual vector : 0.29354779E-07. + Largest element of DIIS residual : 0.17307625E-07. + The total correlation energy is -1.940313652980 a.u. + Convergence information after 38 iterations: + Largest element of residual vector : 0.12003144E-07. + Largest element of DIIS residual : 0.91328148E-08. + The total correlation energy is -1.940313652548 a.u. + Convergence information after 39 iterations: + Largest element of residual vector : -0.12543356E-07. + Largest element of DIIS residual : -0.46091166E-08. + The total correlation energy is -1.940313650270 a.u. + Convergence information after 40 iterations: + Largest element of residual vector : 0.10809671E-07. + Largest element of DIIS residual : 0.21581852E-08. + The total correlation energy is -1.940313650645 a.u. + Convergence information after 41 iterations: + Largest element of residual vector : -0.23489223E-08. + Largest element of DIIS residual : -0.84927601E-09. + Amplitude equations converged in 41iterations. + The total correlation energy is -1.940313650482 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ]-0.11199 [ 8 32 ] 0.10423 [ 8 29 ]-0.09618 +[ 24 247 ]-0.06663 [ 9 25 ]-0.06075 [ 21 183 ] 0.05311 +[ 9 28 ] 0.05266 [ 22 247 ]-0.04993 [ 12 116 ]-0.04794 +[ 9 29 ]-0.04222 [ 18 182 ]-0.04005 [ 19 183 ]-0.03959 +[ 7 28 ] 0.03881 [ 8 25 ] 0.03786 [ 23 248 ]-0.03671 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2923165011. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06508 [ 15 15 116 116]-0.04996 [ 21 21 183 183]-0.04485 +[ 24 15 247 116]-0.04116 [ 15 24 116 247]-0.04116 [ 24 21 247 183] 0.03668 +[ 21 24 183 247] 0.03668 [ 9 9 28 28]-0.03292 [ 21 15 183 116] 0.03163 +[ 15 21 116 183] 0.03163 [ 9 9 25 25]-0.03135 [ 21 9 183 28]-0.03018 +[ 9 21 28 183]-0.03018 [ 24 8 247 32]-0.02971 [ 8 24 32 247]-0.02971 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6906305219. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.137694177314 -1715.469716075334 DIIS + 1 -1.680187085432 -1715.012208983452 DIIS + 2 -2.092577602269 -1715.424599500289 DIIS + 3 -1.918406997131 -1715.250428895151 DIIS + 4 -1.915228606619 -1715.247250504639 DIIS + 5 -1.939159398686 -1715.271181296707 DIIS + 6 -1.940310327832 -1715.272332225853 DIIS + 7 -1.939494796096 -1715.271516694116 DIIS + 8 -1.940345280775 -1715.272367178795 DIIS + 9 -1.940537866448 -1715.272559764468 DIIS + 10 -1.940252421784 -1715.272274319804 DIIS + 11 -1.940325188290 -1715.272347086310 DIIS + 12 -1.940333810526 -1715.272355708546 DIIS + 13 -1.940279087599 -1715.272300985619 DIIS + 14 -1.940332727424 -1715.272354625444 DIIS + 15 -1.940315487898 -1715.272337385918 DIIS + 16 -1.940300042979 -1715.272321941000 DIIS + 17 -1.940315413522 -1715.272337311542 DIIS + 18 -1.940314882514 -1715.272336780534 DIIS + 19 -1.940313028874 -1715.272334926895 DIIS + 20 -1.940316398459 -1715.272338296480 DIIS + 21 -1.940314286395 -1715.272336184415 DIIS + 22 -1.940313084418 -1715.272334982438 DIIS + 23 -1.940314682743 -1715.272336580763 DIIS + 24 -1.940314081424 -1715.272335979444 DIIS + 25 -1.940313482517 -1715.272335380537 DIIS + 26 -1.940313821564 -1715.272335719584 DIIS + 27 -1.940313633947 -1715.272335531967 DIIS + 28 -1.940313490929 -1715.272335388950 DIIS + 29 -1.940313666435 -1715.272335564455 DIIS + 30 -1.940313619802 -1715.272335517823 DIIS + 31 -1.940313605670 -1715.272335503690 DIIS + 32 -1.940313641811 -1715.272335539832 DIIS + 33 -1.940313636224 -1715.272335534244 DIIS + 34 -1.940313643793 -1715.272335541814 DIIS + 35 -1.940313661871 -1715.272335559892 DIIS + 36 -1.940313650015 -1715.272335548035 DIIS + 37 -1.940313652805 -1715.272335550825 DIIS + 38 -1.940313652980 -1715.272335551001 DIIS + 39 -1.940313652548 -1715.272335550568 DIIS + 40 -1.940313650270 -1715.272335548291 DIIS + 41 -1.940313650482 -1715.272335548503 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272335548503 + E(CCSD + T(CCSD)) = -1715.446933281035 + E(CCSD(T)) = -1715.409550825531 + @CHECKOUT-I, Total execution time (CPU/WALL): 159056.38/ 5271.89 seconds. +--executable xvcc finished with status 0 in 5271.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.10131524E+00. + Largest element of DIIS residual : 0.10131524E+00. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11000691E+00. + Largest element of DIIS residual : -0.11770616E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19515656E-01. + Largest element of DIIS residual : 0.11654088E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.86008279E-02. + Largest element of DIIS residual : 0.56426281E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.83012009E-02. + Largest element of DIIS residual : 0.68145821E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.52751169E-02. + Largest element of DIIS residual : 0.36764279E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.48173115E-02. + Largest element of DIIS residual : 0.29085173E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.25598841E-02. + Largest element of DIIS residual : 0.14342842E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.16341158E-02. + Largest element of DIIS residual : 0.74542722E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.72917076E-03. + Largest element of DIIS residual : -0.35772511E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.35779039E-03. + Largest element of DIIS residual : -0.26554494E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.21641355E-03. + Largest element of DIIS residual : -0.18170116E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14552051E-03. + Largest element of DIIS residual : -0.12953010E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.10407074E-03. + Largest element of DIIS residual : 0.82562748E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.69749232E-04. + Largest element of DIIS residual : 0.67806797E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.73945669E-04. + Largest element of DIIS residual : 0.75911538E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.55705504E-04. + Largest element of DIIS residual : 0.41619948E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.59270315E-04. + Largest element of DIIS residual : 0.41284630E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.40944888E-04. + Largest element of DIIS residual : 0.22105879E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.29388403E-04. + Largest element of DIIS residual : 0.10759607E-04. + Convergence information after 21 iterations: + Largest element of residual vector : 0.15585210E-04. + Largest element of DIIS residual : 0.63537673E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.48673858E-05. + Largest element of DIIS residual : 0.30381514E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.39604689E-05. + Largest element of DIIS residual : 0.24130183E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15474848E-05. + Largest element of DIIS residual : 0.16150811E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.19723424E-05. + Largest element of DIIS residual : 0.13345523E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.13013452E-05. + Largest element of DIIS residual : 0.11813756E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.12591730E-05. + Largest element of DIIS residual : 0.82880868E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.91596003E-06. + Largest element of DIIS residual : 0.47118011E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.51374489E-06. + Largest element of DIIS residual : 0.24134156E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.22976026E-06. + Largest element of DIIS residual : -0.84868809E-07. + Convergence information after 31 iterations: + Largest element of residual vector : 0.94957007E-07. + Largest element of DIIS residual : 0.52826746E-07. + Convergence information after 32 iterations: + Largest element of residual vector : 0.43049706E-07. + Largest element of DIIS residual : -0.23969944E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.28060995E-07. + Largest element of DIIS residual : 0.22771810E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.24406433E-07. + Largest element of DIIS residual : 0.19823729E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.16937295E-07. + Largest element of DIIS residual : 0.15970232E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.18744606E-07. + Largest element of DIIS residual : 0.14122628E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.10501137E-07. + Largest element of DIIS residual : 0.70299912E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9701.11/ 468.91 seconds. +--executable xlambda finished with status 0 in 469.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.063 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.332021898020230 0.0000000000D+00 + + + calling reload -8903459458621 -8903459458929 -8903459350843 -8903459255979 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999972 + E(SCF)= -1713.332021898020230 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3055301006 -7110.4849641065 A1 A1 (1) + 2 2 -31.8766520135 -867.4077994473 A1 A1 (1) + 3 109 -27.3673940384 -744.7046518367 B1 B1 (2) + 4 185 -27.3556811908 -744.3859290507 B2 B2 (3) + 5 3 -27.3441184748 -744.0712915536 A1 A1 (1) + 6 110 -20.6768235660 -562.6449735496 E B1 (2) + 7 4 -20.6768232201 -562.6449641371 E A1 (1) + 8 186 -20.6431749024 -561.7293468617 E B2 (3) + 9 5 -20.6431747976 -561.7293440094 E A1 (1) + 10 111 -11.3933335662 -310.0283678729 E B1 (2) + 11 6 -11.3933325018 -310.0283389109 E A1 (1) + 12 187 -11.3716537354 -309.4384296849 E B2 (3) + 13 7 -11.3716529334 -309.4384078618 E A1 (1) + 14 8 -4.0779284817 -110.9660753944 A1 A1 (1) + 15 112 -2.6718910075 -72.7058506072 B1 B1 (2) + 16 188 -2.6646985332 -72.5101334321 B2 B2 (3) + 17 9 -2.6466527197 -72.0190818819 A1 A1 (1) + 18 10 -1.5225992104 -41.4320308781 A1 A1 (1) + 19 113 -1.5224938566 -41.4291640556 B1 B1 (2) + 20 11 -1.4881761749 -40.4953324613 A1 A1 (1) + 21 189 -1.4880434132 -40.4917198316 B2 B2 (3) + 22 12 -0.8425857504 -22.9279239028 A1 A1 (1) + 23 114 -0.8201785404 -22.3181927204 B1 B1 (2) + 24 13 -0.7967443814 -21.6805168341 A1 A1 (1) + 25 190 -0.7944299479 -21.6175378968 B2 B2 (3) + 26 14 -0.7099153968 -19.3177800451 A1 A1 (1) + 27 261 -0.6655101555 -18.1094519977 A2 A2 (4) + 28 191 -0.6613369764 -17.9958940214 B2 B2 (3) + 29 115 -0.6577040138 -17.8970360834 B1 B1 (2) + 30 15 -0.6498745875 -17.6839865624 A1 A1 (1) + 31 116 -0.6482401020 -17.6395099502 B1 B1 (2) + 32 192 -0.6286372844 -17.1060901649 B2 B2 (3) + 33 16 -0.6282993240 -17.0968937941 A1 A1 (1) + 34 262 -0.6202153522 -16.8769177388 A2 A2 (4) + 35 193 -0.6103457427 -16.6083520112 B2 B2 (3) + 36 117 -0.5988247288 -16.2948492851 B1 B1 (2) + 37 17 -0.5979874390 -16.2720654702 A1 A1 (1) + 38 118 -0.4271878078 -11.6243712210 B1 B1 (2) + 39 263 -0.4256168578 -11.5816234985 A2 A2 (4) + 40 18 -0.3552438170 -9.6666757053 A1 A1 (1) + 41 194 -0.3273326898 -8.9071753228 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0087257763 0.2374404444 A1 A1 (1) + 43 20 0.0764411159 2.0800685126 A1 A1 (1) + 44 195 0.1021741195 2.7802991397 B2 B2 (3) + 45 119 0.1029528142 2.8014884995 B1 B1 (2) + 46 264 0.1168765468 3.1803725254 A2 A2 (4) + 47 21 0.1214381290 3.3044994885 A1 A1 (1) + 48 120 0.1298651693 3.5338109110 B1 B1 (2) + 49 196 0.1319621361 3.5908722787 B2 B2 (3) + 50 22 0.1559943663 4.2448225089 A1 A1 (1) + 51 121 0.1724270072 4.6919774022 B1 B1 (2) + 52 197 0.1800798820 4.9002227116 B2 B2 (3) + 53 265 0.2211827132 6.0186876111 A2 A2 (4) + 54 23 0.2610736306 7.1041746586 A1 A1 (1) + 55 24 0.2759064740 7.5077968473 A1 A1 (1) + 56 198 0.2828713856 7.6973217272 B2 B2 (3) + 57 25 0.3542968403 9.6409071597 A1 A1 (1) + 58 26 0.3884280514 10.5696646298 A1 A1 (1) + 59 122 0.3907938324 10.6340408033 B1 B1 (2) + 60 266 0.4208266793 11.4512761146 A2 A2 (4) + 61 199 0.4220695622 11.4850966786 B2 B2 (3) + 62 27 0.4296925234 11.6925279975 A1 A1 (1) + 63 123 0.4298559102 11.6969739783 B1 B1 (2) + 64 124 0.4536717789 12.3450367123 B1 B1 (2) + 65 28 0.4681693626 12.7395360215 A1 A1 (1) + 66 267 0.4757089757 12.9446993256 A2 A2 (4) + 67 200 0.4829125587 13.1407187826 B2 B2 (3) + 68 29 0.5162326600 14.0474048343 A1 A1 (1) + 69 201 0.5313771620 14.4595076840 B2 B2 (3) + 70 125 0.5530917610 15.0503919637 B1 B1 (2) + 71 30 0.5683376859 15.4652546712 A1 A1 (1) + 72 126 0.5768968589 15.6981616095 B1 B1 (2) + 73 31 0.6013769394 16.3642984653 A1 A1 (1) + 74 268 0.6162439611 16.7688506948 A2 A2 (4) + 75 32 0.6535490420 17.7839735539 A1 A1 (1) + 76 202 0.6575959708 17.8940960844 B2 B2 (3) + 77 203 0.6925629217 18.8455951897 B2 B2 (3) + 78 127 0.7178070796 19.5325236509 B1 B1 (2) + 79 33 0.7196900530 19.5837619623 A1 A1 (1) + 80 128 0.7459196387 20.2975052752 B1 B1 (2) + 81 204 0.7670939285 20.8736869931 B2 B2 (3) + 82 34 0.7675578810 20.8863117807 A1 A1 (1) + 83 35 0.7894487357 21.4819922207 A1 A1 (1) + 84 205 0.8251234186 22.4527496945 B2 B2 (3) + 85 129 0.8291570159 22.5625094594 B1 B1 (2) + 86 269 0.8423178471 22.9206338816 A2 A2 (4) + 87 36 0.8487547131 23.0957899117 A1 A1 (1) + 88 270 0.8669537144 23.5910099121 A2 A2 (4) + 89 130 0.8843402649 24.0641220041 B1 B1 (2) + 90 271 0.8856701562 24.1003101872 A2 A2 (4) + 91 206 0.8862256124 24.1154249174 B2 B2 (3) + 92 37 0.8901891178 24.2232773830 A1 A1 (1) + 93 38 0.9010161561 24.5178960738 A1 A1 (1) + 94 207 0.9124333581 24.8285739355 B2 B2 (3) + 95 131 0.9366219018 25.4867776709 B1 B1 (2) + 96 208 0.9428075071 25.6550965492 B2 B2 (3) + 97 39 0.9726663322 26.4675964855 A1 A1 (1) + 98 132 0.9806351866 26.6844400377 B1 B1 (2) + 99 272 1.0024967582 27.2793236435 A2 A2 (4) + 100 133 1.0732397698 29.2043388558 B1 B1 (2) + 101 209 1.0922476311 29.7215690588 B2 B2 (3) + 102 40 1.1048114349 30.0634475409 A1 A1 (1) + 103 41 1.1182635589 30.4294984437 A1 A1 (1) + 104 273 1.1393832711 31.0041950296 A2 A2 (4) + 105 42 1.1509166770 31.3180349599 A1 A1 (1) + 106 210 1.1747139653 31.9655920956 B2 B2 (3) + 107 134 1.2078694573 32.8677988984 B1 B1 (2) + 108 211 1.2716451464 34.6032236281 B2 B2 (3) + 109 135 1.2750360255 34.6954941388 B1 B1 (2) + 110 43 1.2924216043 35.1685797878 A1 A1 (1) + 111 44 1.3482981511 36.6890579268 A1 A1 (1) + 112 212 1.4340118693 39.0214467750 B2 B2 (3) + 113 45 1.4480233498 39.4027185437 A1 A1 (1) + 114 274 1.4570072540 39.6471830045 A2 A2 (4) + 115 136 1.4790986277 40.2483198460 B1 B1 (2) + 116 46 1.5040688719 40.9277947336 A1 A1 (1) + 117 213 1.5058502100 40.9762674071 B2 B2 (3) + 118 137 1.5155687729 41.2407229477 B1 B1 (2) + 119 47 1.6653341409 45.3160457959 A1 A1 (1) + 120 138 1.6967482658 46.1708675948 B1 B1 (2) + 121 275 1.7580878511 47.8400025677 A2 A2 (4) + 122 214 1.7640457690 48.0021257564 B2 B2 (3) + 123 48 1.7908931410 48.7326798881 A1 A1 (1) + 124 276 1.8060854730 49.1460842587 A2 A2 (4) + 125 139 1.8116327522 49.2970334003 B1 B1 (2) + 126 49 1.8361428986 49.9639883914 A1 A1 (1) + 127 140 1.8600933229 50.6157125684 B1 B1 (2) + 128 215 1.8676735863 50.8219820228 B2 B2 (3) + 129 277 1.8678688012 50.8272940895 A2 A2 (4) + 130 216 1.8960309152 51.5936241728 B2 B2 (3) + 131 50 1.9077286968 51.9119369923 A1 A1 (1) + 132 51 2.0100006535 54.6948984178 A1 A1 (1) + 133 217 2.1539974007 58.6132491132 B2 B2 (3) + 134 141 2.1857145016 59.4763153073 B1 B1 (2) + 135 52 2.1973328854 59.7924676007 A1 A1 (1) + 136 218 2.2310388563 60.7096536987 B2 B2 (3) + 137 278 2.2674949143 61.7016734699 A2 A2 (4) + 138 142 2.2689131865 61.7402666202 B1 B1 (2) + 139 53 2.2736357866 61.8687751012 A1 A1 (1) + 140 279 2.3051254484 62.7256523618 A2 A2 (4) + 141 143 2.3281530389 63.3522649553 B1 B1 (2) + 142 54 2.3314786208 63.4427586405 A1 A1 (1) + 143 219 2.3383161918 63.6288184052 B2 B2 (3) + 144 144 2.3758434973 64.6499883044 B1 B1 (2) + 145 280 2.3968042759 65.2203600873 A2 A2 (4) + 146 55 2.3988550171 65.2761635919 A1 A1 (1) + 147 220 2.4009624311 65.3335092429 B2 B2 (3) + 148 56 2.4370267143 66.3148682790 A1 A1 (1) + 149 221 2.4668830223 67.1272997229 B2 B2 (3) + 150 145 2.4757571355 67.3687766182 B1 B1 (2) + 151 57 2.4912815485 67.7912173743 A1 A1 (1) + 152 281 2.4925933674 67.8269137797 A2 A2 (4) + 153 146 2.5057927579 68.1860874572 B1 B1 (2) + 154 58 2.5258806956 68.7327080304 A1 A1 (1) + 155 222 2.5296774939 68.8360241640 B2 B2 (3) + 156 59 2.6674614834 72.5853171286 A1 A1 (1) + 157 147 2.6708700572 72.6780691390 B1 B1 (2) + 158 282 2.7260228833 74.1788538340 A2 A2 (4) + 159 60 2.7418921463 74.6106784340 A1 A1 (1) + 160 223 2.7824316183 75.7138135488 B2 B2 (3) + 161 148 2.7918388493 75.9697973199 B1 B1 (2) + 162 61 2.8208094193 76.7581266072 A1 A1 (1) + 163 224 2.8321625208 77.0670602060 B2 B2 (3) + 164 283 2.8814358020 78.4078543512 A2 A2 (4) + 165 225 2.8870002280 78.5592700793 B2 B2 (3) + 166 62 2.9005341394 78.9275465333 A1 A1 (1) + 167 149 2.9105672438 79.2005611825 B1 B1 (2) + 168 63 2.9120582460 79.2411334163 A1 A1 (1) + 169 226 2.9298376227 79.7249348508 B2 B2 (3) + 170 284 2.9329996050 79.8109767642 A2 A2 (4) + 171 150 2.9364110820 79.9038077723 B1 B1 (2) + 172 227 3.0063565149 81.8071197633 B2 B2 (3) + 173 228 3.0945928556 84.2081526605 B2 B2 (3) + 174 64 3.1222363434 84.9603702057 A1 A1 (1) + 175 285 3.1279175626 85.1149640407 A2 A2 (4) + 176 151 3.1313662698 85.2088081332 B1 B1 (2) + 177 152 3.1417899992 85.4924522307 B1 B1 (2) + 178 65 3.1509056369 85.7405013432 A1 A1 (1) + 179 229 3.1640931756 86.0993525151 B2 B2 (3) + 180 286 3.1928534128 86.8819583553 A2 A2 (4) + 181 153 3.1949146681 86.9380479636 B1 B1 (2) + 182 66 3.2170422090 87.5401689642 A1 A1 (1) + 183 230 3.2501386218 88.4407681413 B2 B2 (3) + 184 154 3.2743955774 89.1008334592 B1 B1 (2) + 185 287 3.2800160544 89.2537744155 A2 A2 (4) + 186 67 3.2983260219 89.7520139609 A1 A1 (1) + 187 288 3.3162946235 90.2409644687 A2 A2 (4) + 188 68 3.3317782736 90.6622960064 A1 A1 (1) + 189 155 3.3546143810 91.2836980810 B1 B1 (2) + 190 69 3.3552477432 91.3009327414 A1 A1 (1) + 191 156 3.3602809164 91.4378923483 B1 B1 (2) + 192 231 3.3615815221 91.4732836295 B2 B2 (3) + 193 289 3.3679109010 91.6455147844 A2 A2 (4) + 194 70 3.4422756459 93.6690823689 A1 A1 (1) + 195 232 3.4501221546 93.8825967266 B2 B2 (3) + 196 290 3.5090593754 95.4863600376 A2 A2 (4) + 197 71 3.5409995525 96.3554964420 A1 A1 (1) + 198 157 3.5520738942 96.6568446015 B1 B1 (2) + 199 233 3.5925356374 97.7578646074 B2 B2 (3) + 200 72 3.6135081935 98.3285568722 A1 A1 (1) + 201 158 3.7275979209 101.4330961879 B1 B1 (2) + 202 234 3.7494547154 102.0278498022 B2 B2 (3) + 203 73 3.7888338142 103.0994095584 A1 A1 (1) + 204 159 3.8454548568 104.6401464569 B1 B1 (2) + 205 291 3.8670722937 105.2283868197 A2 A2 (4) + 206 235 3.8806270099 105.5972293982 B2 B2 (3) + 207 74 3.8850097603 105.7164901013 A1 A1 (1) + 208 160 3.9505060672 107.4987352191 B1 B1 (2) + 209 75 3.9629757506 107.8380525553 A1 A1 (1) + 210 76 4.0457445004 110.0903047387 A1 A1 (1) + 211 236 4.0609147713 110.5031087955 B2 B2 (3) + 212 237 4.0805994959 111.0387573835 B2 B2 (3) + 213 292 4.0924721709 111.3618292966 A2 A2 (4) + 214 161 4.0970922930 111.4875492114 B1 B1 (2) + 215 77 4.1017508283 111.6143144013 A1 A1 (1) + 216 162 4.5747583481 124.4855033735 B1 B1 (2) + 217 78 4.6107605466 125.4651729978 A1 A1 (1) + 218 238 4.6301170722 125.9918908390 B2 B2 (3) + 219 79 4.6385294419 126.2208030550 A1 A1 (1) + 220 293 4.6467623396 126.4448315916 A2 A2 (4) + 221 163 4.6669466630 126.9940749543 B1 B1 (2) + 222 239 4.6689619906 127.0489148070 B2 B2 (3) + 223 294 4.6789344245 127.3202785281 A2 A2 (4) + 224 80 4.8304795293 131.4440304763 A1 A1 (1) + 225 164 4.8645158857 132.3702068210 B1 B1 (2) + 226 81 4.9173521325 133.8079541901 A1 A1 (1) + 227 240 4.9568236987 134.8820301108 B2 B2 (3) + 228 82 5.0377741841 137.0848048061 A1 A1 (1) + 229 241 5.0786446841 138.1969476523 B2 B2 (3) + 230 83 5.1443422153 139.9846683615 A1 A1 (1) + 231 165 5.3006607713 144.2383125213 B1 B1 (2) + 232 166 5.5036035385 149.7606659670 B1 B1 (2) + 233 295 5.5090203181 149.9080640353 A2 A2 (4) + 234 242 5.5092048231 149.9130846704 B2 B2 (3) + 235 84 5.5098425038 149.9304368439 A1 A1 (1) + 236 167 5.5150942580 150.0733443424 B1 B1 (2) + 237 243 5.5376179611 150.6862454616 B2 B2 (3) + 238 85 5.5379275112 150.6946687492 A1 A1 (1) + 239 296 5.5382928690 150.7046106396 A2 A2 (4) + 240 168 5.5456700089 150.9053528211 B1 B1 (2) + 241 86 5.6435372064 153.5684546546 A1 A1 (1) + 242 297 5.7727958587 157.0857614009 A2 A2 (4) + 243 244 5.8514975608 159.2273435901 B2 B2 (3) + 244 169 5.9026966381 160.6205413131 B1 B1 (2) + 245 298 5.9052717140 160.6906126897 A2 A2 (4) + 246 87 5.9185365135 161.0515662360 A1 A1 (1) + 247 299 5.9271224908 161.2852025555 A2 A2 (4) + 248 245 5.9296562291 161.3541490801 B2 B2 (3) + 249 88 5.9366622013 161.5447912761 A1 A1 (1) + 250 170 5.9429293041 161.7153278133 B1 B1 (2) + 251 246 6.0337077055 164.1855336968 B2 B2 (3) + 252 89 6.3533383389 172.8831254085 A1 A1 (1) + 253 300 6.7282089946 183.0838745468 A2 A2 (4) + 254 90 6.7416067926 183.4484471666 A1 A1 (1) + 255 171 6.7417681511 183.4528379542 B1 B1 (2) + 256 247 6.7434500550 183.4986048867 B2 B2 (3) + 257 301 6.7449232546 183.5386926850 A2 A2 (4) + 258 172 6.7574588066 183.8798023955 B1 B1 (2) + 259 302 6.7684207951 184.1780932690 A2 A2 (4) + 260 173 6.7720970313 184.2781287401 B1 B1 (2) + 261 248 6.7773962935 184.4223289953 B2 B2 (3) + 262 91 6.7795315807 184.4804331146 A1 A1 (1) + 263 92 6.8030408510 185.1201528824 A1 A1 (1) + 264 249 6.8079759991 185.2544450906 B2 B2 (3) + 265 93 6.8213304628 185.6178385224 A1 A1 (1) + 266 174 6.8319432345 185.9066267223 B1 B1 (2) + 267 250 6.8670116623 186.8608871550 B2 B2 (3) + 268 94 6.9552388486 189.2616709484 A1 A1 (1) + 269 175 6.9583577266 189.3465399324 B1 B1 (2) + 270 303 6.9986215741 190.4421749248 A2 A2 (4) + 271 251 7.0136729159 190.8517427555 B2 B2 (3) + 272 95 7.0738054151 192.4880312470 A1 A1 (1) + 273 96 7.2599812715 197.5541338550 A1 A1 (1) + 274 176 7.2655722211 197.7062713297 B1 B1 (2) + 275 304 7.2681850524 197.7773700834 A2 A2 (4) + 276 252 7.2704457206 197.8388859919 B2 B2 (3) + 277 177 7.2982471690 198.5954018623 B1 B1 (2) + 278 305 7.2989091993 198.6134166231 A2 A2 (4) + 279 97 7.2996957450 198.6348196207 A1 A1 (1) + 280 253 7.3107429831 198.9354302530 B2 B2 (3) + 281 98 7.4617276545 203.0439320322 A1 A1 (1) + 282 178 7.4898244558 203.8084848668 B1 B1 (2) + 283 254 7.5087253928 204.3228055086 B2 B2 (3) + 284 99 7.5328435668 204.9790943887 A1 A1 (1) + 285 100 7.9655295971 216.7530798516 A1 A1 (1) + 286 101 8.0195987610 218.2243766000 A1 A1 (1) + 287 255 8.0288014652 218.4747949119 B2 B2 (3) + 288 179 8.2296156691 223.9392272056 B1 B1 (2) + 289 256 9.0188007319 245.4140445249 B2 B2 (3) + 290 306 9.0195013420 245.4331090944 A2 A2 (4) + 291 102 9.0268227902 245.6323358277 A1 A1 (1) + 292 180 9.0770733992 246.9997244156 B1 B1 (2) + 293 307 9.1520636773 249.0403136232 A2 A2 (4) + 294 181 9.1588834457 249.2258889564 B1 B1 (2) + 295 103 9.1929034230 250.1516196023 A1 A1 (1) + 296 257 9.2836479744 252.6209043821 B2 B2 (3) + 297 104 9.4181763718 256.2816081807 A1 A1 (1) + 298 182 9.6024622862 261.2962828529 B1 B1 (2) + 299 308 9.6618429345 262.9121124400 A2 A2 (4) + 300 105 9.7713716929 265.8925414798 A1 A1 (1) + 301 258 9.7983304455 266.6261264319 B2 B2 (3) + 302 259 10.0430926947 273.2864458366 B2 B2 (3) + 303 106 10.1715691719 276.7824685167 A1 A1 (1) + 304 183 10.2623428282 279.2525452801 B1 B1 (2) + 305 107 14.5411124963 395.6837871989 A1 A1 (1) + 306 108 14.5654060813 396.3448492546 A1 A1 (1) + 307 260 14.6015946482 397.3295902235 B2 B2 (3) + 308 184 14.9514838929 406.8505606096 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.26/ 3.16 seconds. +--executable xvscf finished with status 0 in 3.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24873965 AO integrals were read. + 26581918 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52835107 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102173705 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82328154 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3055301 1 155 2.2689132 2 + 2 -31.8766520 1 156 2.3281530 2 + 3 -27.3441185 1 157 2.3758435 2 + 4 -20.6768232 1 158 2.4757571 2 + 5 -20.6431748 1 159 2.5057928 2 + 6 -11.3933325 1 160 2.6708701 2 + 7 -11.3716529 1 161 2.7918388 2 + 8 -4.0779285 1 162 2.9105672 2 + 9 -2.6466527 1 163 2.9364111 2 + 10 -1.5225992 1 164 3.1313663 2 + 11 -1.4881762 1 165 3.1417900 2 + 12 -0.8425858 1 166 3.1949147 2 + 13 -0.7967444 1 167 3.2743956 2 + 14 -0.7099154 1 168 3.3546144 2 + 15 -0.6498746 1 169 3.3602809 2 + 16 -0.6282993 1 170 3.5520739 2 + 17 -0.5979874 1 171 3.7275979 2 + 18 -0.3552438 1 172 3.8454549 2 + 19 -27.3673940 2 173 3.9505061 2 + 20 -20.6768236 2 174 4.0970923 2 + 21 -11.3933336 2 175 4.5747583 2 + 22 -2.6718910 2 176 4.6669467 2 + 23 -1.5224939 2 177 4.8645159 2 + 24 -0.8201785 2 178 5.3006608 2 + 25 -0.6577040 2 179 5.5036035 2 + 26 -0.6482401 2 180 5.5150943 2 + 27 -0.5988247 2 181 5.5456700 2 + 28 -0.4271878 2 182 5.9026966 2 + 29 -27.3556812 3 183 5.9429293 2 + 30 -20.6431749 3 184 6.7417682 2 + 31 -11.3716537 3 185 6.7574588 2 + 32 -2.6646985 3 186 6.7720970 2 + 33 -1.4880434 3 187 6.8319432 2 + 34 -0.7944299 3 188 6.9583577 2 + 35 -0.6613370 3 189 7.2655722 2 + 36 -0.6286373 3 190 7.2982472 2 + 37 -0.6103457 3 191 7.4898245 2 + 38 -0.3273327 3 192 8.2296157 2 + 39 -0.6655102 4 193 9.0770734 2 + 40 -0.6202154 4 194 9.1588834 2 + 41 -0.4256169 4 195 9.6024623 2 + 42 0.0087258 1 196 10.2623428 2 + 43 0.0764411 1 197 14.9514839 2 + 44 0.1214381 1 198 0.1021741 3 + 45 0.1559944 1 199 0.1319621 3 + 46 0.2610736 1 200 0.1800799 3 + 47 0.2759065 1 201 0.2828714 3 + 48 0.3542968 1 202 0.4220696 3 + 49 0.3884281 1 203 0.4829126 3 + 50 0.4296925 1 204 0.5313772 3 + 51 0.4681694 1 205 0.6575960 3 + 52 0.5162327 1 206 0.6925629 3 + 53 0.5683377 1 207 0.7670939 3 + 54 0.6013769 1 208 0.8251234 3 + 55 0.6535490 1 209 0.8862256 3 + 56 0.7196901 1 210 0.9124334 3 + 57 0.7675579 1 211 0.9428075 3 + 58 0.7894487 1 212 1.0922476 3 + 59 0.8487547 1 213 1.1747140 3 + 60 0.8901891 1 214 1.2716451 3 + 61 0.9010162 1 215 1.4340119 3 + 62 0.9726663 1 216 1.5058502 3 + 63 1.1048114 1 217 1.7640458 3 + 64 1.1182636 1 218 1.8676736 3 + 65 1.1509167 1 219 1.8960309 3 + 66 1.2924216 1 220 2.1539974 3 + 67 1.3482982 1 221 2.2310389 3 + 68 1.4480233 1 222 2.3383162 3 + 69 1.5040689 1 223 2.4009624 3 + 70 1.6653341 1 224 2.4668830 3 + 71 1.7908931 1 225 2.5296775 3 + 72 1.8361429 1 226 2.7824316 3 + 73 1.9077287 1 227 2.8321625 3 + 74 2.0100007 1 228 2.8870002 3 + 75 2.1973329 1 229 2.9298376 3 + 76 2.2736358 1 230 3.0063565 3 + 77 2.3314786 1 231 3.0945929 3 + 78 2.3988550 1 232 3.1640932 3 + 79 2.4370267 1 233 3.2501386 3 + 80 2.4912815 1 234 3.3615815 3 + 81 2.5258807 1 235 3.4501222 3 + 82 2.6674615 1 236 3.5925356 3 + 83 2.7418921 1 237 3.7494547 3 + 84 2.8208094 1 238 3.8806270 3 + 85 2.9005341 1 239 4.0609148 3 + 86 2.9120582 1 240 4.0805995 3 + 87 3.1222363 1 241 4.6301171 3 + 88 3.1509056 1 242 4.6689620 3 + 89 3.2170422 1 243 4.9568237 3 + 90 3.2983260 1 244 5.0786447 3 + 91 3.3317783 1 245 5.5092048 3 + 92 3.3552477 1 246 5.5376180 3 + 93 3.4422756 1 247 5.8514976 3 + 94 3.5409996 1 248 5.9296562 3 + 95 3.6135082 1 249 6.0337077 3 + 96 3.7888338 1 250 6.7434501 3 + 97 3.8850098 1 251 6.7773963 3 + 98 3.9629758 1 252 6.8079760 3 + 99 4.0457445 1 253 6.8670117 3 + 100 4.1017508 1 254 7.0136729 3 + 101 4.6107605 1 255 7.2704457 3 + 102 4.6385294 1 256 7.3107430 3 + 103 4.8304795 1 257 7.5087254 3 + 104 4.9173521 1 258 8.0288015 3 + 105 5.0377742 1 259 9.0188007 3 + 106 5.1443422 1 260 9.2836480 3 + 107 5.5098425 1 261 9.7983304 3 + 108 5.5379275 1 262 10.0430927 3 + 109 5.6435372 1 263 14.6015946 3 + 110 5.9185365 1 264 0.1168765 4 + 111 5.9366622 1 265 0.2211827 4 + 112 6.3533383 1 266 0.4208267 4 + 113 6.7416068 1 267 0.4757090 4 + 114 6.7795316 1 268 0.6162440 4 + 115 6.8030409 1 269 0.8423178 4 + 116 6.8213305 1 270 0.8669537 4 + 117 6.9552388 1 271 0.8856702 4 + 118 7.0738054 1 272 1.0024968 4 + 119 7.2599813 1 273 1.1393833 4 + 120 7.2996957 1 274 1.4570073 4 + 121 7.4617277 1 275 1.7580879 4 + 122 7.5328436 1 276 1.8060855 4 + 123 7.9655296 1 277 1.8678688 4 + 124 8.0195988 1 278 2.2674949 4 + 125 9.0268228 1 279 2.3051254 4 + 126 9.1929034 1 280 2.3968043 4 + 127 9.4181764 1 281 2.4925934 4 + 128 9.7713717 1 282 2.7260229 4 + 129 10.1715692 1 283 2.8814358 4 + 130 14.5411125 1 284 2.9329996 4 + 131 14.5654061 1 285 3.1279176 4 + 132 0.1029528 2 286 3.1928534 4 + 133 0.1298652 2 287 3.2800161 4 + 134 0.1724270 2 288 3.3162946 4 + 135 0.3907938 2 289 3.3679109 4 + 136 0.4298559 2 290 3.5090594 4 + 137 0.4536718 2 291 3.8670723 4 + 138 0.5530918 2 292 4.0924722 4 + 139 0.5768969 2 293 4.6467623 4 + 140 0.7178071 2 294 4.6789344 4 + 141 0.7459196 2 295 5.5090203 4 + 142 0.8291570 2 296 5.5382929 4 + 143 0.8843403 2 297 5.7727959 4 + 144 0.9366219 2 298 5.9052717 4 + 145 0.9806352 2 299 5.9271225 4 + 146 1.0732398 2 300 6.7282090 4 + 147 1.2078695 2 301 6.7449233 4 + 148 1.2750360 2 302 6.7684208 4 + 149 1.4790986 2 303 6.9986216 4 + 150 1.5155688 2 304 7.2681851 4 + 151 1.6967483 2 305 7.2989092 4 + 152 1.8116328 2 306 9.0195013 4 + 153 1.8600933 2 307 9.1520637 4 + 154 2.1857145 2 308 9.6618429 4 +------------------------------------------------------------------------ + -261.30553010055786 -31.876652013482811 -27.344118474830303 -20.676823220132668 -20.643174797551083 -11.393332501825558 -11.371652933373918 -4.0779284817409085 -2.6466527196808420 -1.5225992103770165 -1.4881761748753179 -0.84258575044604989 -0.79674438140181147 -0.70991539684434635 -0.64987458750129790 -0.62829932395612764 -0.59798743897101858 -0.35524381701740121 -27.367394038361667 -20.676823566038706 -11.393333566161781 -2.6718910074678348 -1.5224938565810131 -0.82017854044227634 -0.65770401380804178 -0.64824010198057802 -0.59882472881188165 -0.42718780777034915 -27.355681190788456 -20.643174902371754 -11.371653735358212 -2.6646985331923876 -1.4880434131676887 -0.79442994790326593 -0.66133697639810218 -0.62863728438233812 -0.61034574270085395 -0.32733268984606279 -0.66551015549369696 -0.62021535218081558 -0.42561685777959435 8.7257763028773024E-003 7.6441115913287519E-002 0.12143812903136489 0.15599436627169369 0.26107363062607358 0.27590647402742319 0.35429684033290498 0.38842805139552528 0.42969252336807112 0.46816936258855796 0.51623265997918022 0.56833768588295164 0.60137693937681946 0.65354904204891040 0.71969005303381250 0.76755788096700672 0.78944873565911833 0.84875471313502215 0.89018911779967203 0.90101615611910602 0.97266633218848808 1.1048114349404727 1.1182635589070671 1.1509166770221200 1.2924216042532346 1.3482981510893381 1.4480233498047774 1.5040688719108704 1.6653341408546425 1.7908931409976301 1.8361428986162898 1.9077286968189040 2.0100006535439841 2.1973328853503773 2.2736357866012877 2.3314786208372777 2.3988550171218628 2.4370267143063411 2.4912815485267314 2.5258806955930364 2.6674614833648538 2.7418921462847994 2.8208094193120887 2.9005341394482089 2.9120582460446474 3.1222363434002549 3.1509056369092576 3.2170422090408168 3.2983260219290176 3.3317782735885855 3.3552477431704846 3.4422756458922525 3.5409995524897351 3.6135081934948969 3.7888338142494691 3.8850097603371485 3.9629757506308732 4.0457445003943047 4.1017508283440884 4.6107605465515302 4.6385294418720164 4.8304795292515728 4.9173521324925993 5.0377741840960724 5.1443422153054561 5.5098425037768202 5.5379275112211914 5.6435372063652869 5.9185365135088768 5.9366622013088488 6.3533383388544866 6.7416067926412362 6.7795315806919216 6.8030408509995040 6.8213304628381968 6.9552388486202323 7.0738054150897680 7.2599812714779546 7.2996957450054341 7.4617276544703035 7.5328435668110698 7.9655295971300148 8.0195987610085329 9.0268227901882589 9.1929034229960500 9.4181763717584293 9.7713716929138830 10.171569171918295 14.541112496284343 14.565406081287209 0.10295281420796024 0.12986516925821401 0.17242700722728865 0.39079383238114601 0.42985591016790742 0.45367177885939941 0.55309176099083934 0.57689685888841635 0.71780707962623402 0.74591963873521439 0.82915701593621227 0.88434026489320616 0.93662190180493077 0.98063518658621673 1.0732397697882718 1.2078694572510329 1.2750360255038395 1.4790986277447240 1.5155687728710667 1.6967482658291306 1.8116327522086961 1.8600933228696839 2.1857145016477157 2.2689131865378420 2.3281530388956324 2.3758434973345786 2.4757571354555505 2.5057927579370900 2.6708700572365873 2.7918388493211346 2.9105672437997701 2.9364110820003115 3.1313662697944631 3.1417899992064684 3.1949146680859317 3.2743955773732742 3.3546143810164319 3.3602809164167988 3.5520738942467980 3.7275979209472214 3.8454548568419740 3.9505060672189369 4.0970922930493900 4.5747583481350995 4.6669466630020313 4.8645158856925335 5.3006607713033160 5.5036035384744126 5.5150942580285660 5.5456700088638913 5.9026966380963710 5.9429293041116589 6.7417681511257985 6.7574588065769321 6.7720970312771227 6.8319432345472908 6.9583577265811041 7.2655722211368321 7.2982471689527362 7.4898244558473550 8.2296156690654225 9.0770733992027601 9.1588834456834132 9.6024622861646449 10.262342828187592 14.951483892935345 0.10217411951587010 0.13196213606241147 0.18007988199656169 0.28287138562892938 0.42206956220434216 0.48291255866859945 0.53137716195751639 0.65759597082355647 0.69256292165238198 0.76709392853060876 0.82512341855135152 0.88622561238282971 0.91243335814903537 0.94280750714214145 1.0922476311423668 1.1747139653193861 1.2716451464236620 1.4340118692758943 1.5058502099919930 1.7640457690355331 1.8676735862985812 1.8960309152397705 2.1539974007056628 2.2310388562853829 2.3383161917902626 2.4009624311454814 2.4668830223047085 2.5296774938677675 2.7824316182629607 2.8321625208497618 2.8870002279752738 2.9298376226928990 3.0063565148722642 3.0945928555969475 3.1640931756187256 3.2501386218139605 3.3615815221454426 3.4501221546350087 3.5925356373969342 3.7494547154171589 3.8806270098772835 4.0609147712589975 4.0805994958521303 4.6301170722186429 4.6689619906286897 4.9568236986718324 5.0786446841320876 5.5092048230964501 5.5376179610783502 5.8514975607648667 5.9296562290937036 6.0337077054588049 6.7434500550488226 6.7773962934667331 6.8079759991390141 6.8670116622970356 7.0136729158553797 7.2704457205923623 7.3107429831353619 7.5087253927910158 8.0288014651965867 9.0188007319343289 9.2836479744008056 9.7983304454828293 10.043092694675797 14.601594648196816 0.11687654679812455 0.22118271322771965 0.42082667927310313 0.47570897573865856 0.61624396114974000 0.84231784708019830 0.86695371438088686 0.88567015623356626 1.0024967581571602 1.1393832711052452 1.4570072539763474 1.7580878511197833 1.8060854729901692 1.8678688011681919 2.2674949142745118 2.3051254484112271 2.3968042759370944 2.4925933673667839 2.7260228832763449 2.8814358020166213 2.9329996050172369 3.1279175626422728 3.1928534127840211 3.2800160544398618 3.3162946235477033 3.3679109010104988 3.5090593754085679 3.8670722937129249 4.0924721709147551 4.6467623396036206 4.6789344244834572 5.5090203181405633 5.5382928689898021 5.7727958586939652 5.9052717139594746 5.9271224907854760 6.7282089945779493 6.7449232546185982 6.7684207951384447 6.9986215741170961 7.2681850524130542 7.2989091992678050 9.0195013420159711 9.1520636772626833 9.6618429344544925 + @CHECKOUT-I, Total execution time (CPU/WALL): 669.49/ 136.31 seconds. +--executable xvtran finished with status 0 in 136.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97572 + + TOTAL 284035026 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.10/ 34.40 seconds. +--executable xintprc finished with status 0 in 34.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.57/ 6.62 seconds. +--executable xfillfc finished with status 0 in 6.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00142 2.00139 2.00058 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98045 1.98031 1.98021 1.98016 1.96119 1.96114 1.96051 + 1.96025 1.95042 1.93840 1.93801 1.93777 1.93750 1.93672 1.93409 + 1.93159 1.93152 1.93072 1.92839 1.91598 1.89639 1.88788 1.88498 + 1.87579 0.12594 0.11550 0.11363 0.10281 0.08095 0.07706 0.07337 + 0.07043 0.06378 0.02748 0.02643 0.02629 0.02570 0.02347 0.02347 + 0.01824 0.01723 0.01717 0.01457 0.01293 0.01259 0.01227 0.01212 + 0.01184 0.01140 0.00974 0.00973 0.00919 0.00918 0.00897 0.00891 + 0.00877 0.00855 0.00839 0.00827 0.00814 0.00803 0.00803 0.00803 + 0.00788 0.00755 0.00725 0.00701 0.00700 0.00691 0.00677 0.00672 + 0.00630 0.00624 0.00594 0.00560 0.00553 0.00507 0.00478 0.00455 + 0.00437 0.00426 0.00421 0.00413 0.00368 0.00318 0.00315 0.00298 + 0.00294 0.00289 0.00284 0.00276 0.00265 0.00259 0.00255 0.00249 + 0.00245 0.00238 0.00234 0.00226 0.00215 0.00208 0.00171 0.00171 + 0.00167 0.00162 0.00152 0.00146 0.00146 0.00144 0.00143 0.00141 + 0.00139 0.00136 0.00115 0.00112 0.00111 0.00108 0.00107 0.00096 + 0.00095 0.00091 0.00088 0.00088 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00069 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00058 0.00057 0.00056 0.00054 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00027 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00022 0.00022 0.00021 0.00021 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00008 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1116.29/ 168.68 seconds. +--executable xdens finished with status 0 in 168.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 75.79/ 57.99 seconds. +--executable xanti finished with status 0 in 58.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 880.73/ 28.83 seconds. +--executable xbcktrn finished with status 0 in 28.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2723676180 + C #2 y -2.0417774176 + C #2 z 1.4371655674 + C #3 x 2.7105275450 + C #3 z -0.1954995857 + O #4 y 2.6338254234 + O #4 z -1.7288354332 + O #5 x -3.3116964528 + O #5 z 0.2148018335 + + + FE#1 0.0000000000 0.0000000000 0.2723676180 + C #2 1 0.0000000000 -1.0208887088 0.7185827837 + C #2 2 0.0000000000 1.0208887088 0.7185827837 + C #3 1 1.3552637725 0.0000000000 -0.0977497928 + C #3 2 -1.3552637725 0.0000000000 -0.0977497928 + O #4 1 0.0000000000 1.3169127117 -0.8644177166 + O #4 2 0.0000000000 -1.3169127117 -0.8644177166 + O #5 1 -1.6558482264 0.0000000000 0.1074009167 + O #5 2 1.6558482264 0.0000000000 0.1074009167 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -37.1378509674 + C #2 y -22.0654570491 + C #2 z -1.2587808616 + C #3 x 11.4019129982 + C #3 z -5.3365185487 + O #4 y -93.0697440378 + O #4 z 54.6267582579 + O #5 x 108.7030868169 + O #5 z -10.8936078802 + + + FE#1 0.0000000000 0.0000000000 -37.1378509674 + C #2 1 0.0000000000 -11.0327285246 -0.6293904308 + C #2 2 0.0000000000 11.0327285246 -0.6293904308 + C #3 1 5.7009564991 0.0000000000 -2.6682592743 + C #3 2 -5.7009564991 0.0000000000 -2.6682592743 + O #4 1 0.0000000000 -46.5348720189 27.3133791290 + O #4 2 0.0000000000 46.5348720189 27.3133791290 + O #5 1 54.3515434084 0.0000000000 -5.4468039401 + O #5 2 -54.3515434084 0.0000000000 -5.4468039401 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2065952927 + C #2 y -0.7396602381 + C #2 z 0.5422695386 + C #3 x 1.0059651354 + C #3 z -0.0838229709 + O #4 y 1.1516533648 + O #4 z -0.7597839054 + O #5 x -1.4860869022 + O #5 z 0.0947420450 + + + FE#1 0.0000000000 0.0000000000 0.2065952927 + C #2 1 0.0000000000 -0.3698301190 0.2711347693 + C #2 2 0.0000000000 0.3698301190 0.2711347693 + C #3 1 0.5029825677 0.0000000000 -0.0419114855 + C #3 2 -0.5029825677 0.0000000000 -0.0419114855 + O #4 1 0.0000000000 0.5758266824 -0.3798919527 + O #4 2 0.0000000000 -0.5758266824 -0.3798919527 + O #5 1 -0.7430434511 0.0000000000 0.0473710225 + O #5 2 0.7430434511 0.0000000000 0.0473710225 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.94758740 -4.95027425 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.84 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 20.2935052008 + C #2 y 7.9680389030 + C #2 z 3.0325682269 + C #3 x -0.4871106455 + C #3 z 1.6722625994 + O #4 y 52.1620979901 + O #4 z -30.9701009582 + O #5 x -61.7626420958 + O #5 z 5.9717649311 + + + FE#1 0.0000000000 0.0000000000 20.2935052008 + C #2 1 0.0000000000 3.9840194515 1.5162841135 + C #2 2 0.0000000000 -3.9840194515 1.5162841135 + C #3 1 -0.2435553227 0.0000000000 0.8361312997 + C #3 2 0.2435553227 0.0000000000 0.8361312997 + O #4 1 0.0000000000 26.0810489950 -15.4850504791 + O #4 2 0.0000000000 -26.0810489950 -15.4850504791 + O #5 1 -30.8813210479 0.0000000000 2.9858824656 + O #5 2 30.8813210479 0.0000000000 2.9858824656 + + + Evaluation of 2e integral derivatives required 8060.20 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0018009738 + C #2 y -0.0052683568 + C #2 z 0.0017466656 + C #3 x 0.0045422937 + C #3 z 0.0000580239 + O #4 y -0.0004074731 + O #4 z 0.0006998899 + O #5 x 0.0022526717 + O #5 z -0.0007036056 + + + FE#1 0.0000000000 0.0000000000 -0.0018009738 + C #2 1 0.0000000000 -0.0026341784 0.0008733328 + C #2 2 0.0000000000 0.0026341784 0.0008733328 + C #3 1 0.0022711469 0.0000000000 0.0000290119 + C #3 2 -0.0022711469 0.0000000000 0.0000290119 + O #4 1 0.0000000000 -0.0002037366 0.0003499450 + O #4 2 0.0000000000 0.0002037366 0.0003499450 + O #5 1 0.0011263359 0.0000000000 -0.0003518028 + O #5 2 -0.0011263359 0.0000000000 -0.0003518028 + + + Molecular gradient norm 0.780E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.68931661 -1.75206836 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8066.00/ 407.47 seconds. +--executable xvdint finished with status 0 in 407.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 10. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 9.0001051142401750E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.001800973849963 + 0.000000000000000 -0.002634178396059 0.000873332807781 + 0.000000000000000 0.002634178396059 0.000873332807781 + 0.002271146865865 0.000000000000000 0.000029011947144 + -0.002271146865865 0.000000000000000 0.000029011947144 + 0.000000000000000 -0.000203736565536 0.000349944961951 + 0.000000000000000 0.000203736565536 0.000349944961951 + 0.001126335873867 0.000000000000000 -0.000351802791708 + -0.001126335873867 0.000000000000000 -0.000351802791708 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000037 + [RC1 ] 3.382068473281002 0.002751603009516 + [AC1 ] 1.120227246673217 0.001220766942507 + [RC1 ] 3.382068473281002 0.002751603009516 + [AC1 ] 1.120227246673217 0.001220766942507 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.471981166950062 0.002266826068922 + [AC2 ] 1.621023739916509 -0.000496497588037 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.471981166950062 0.002266826068922 + [AC2 ] 1.621023739916509 -0.000496497588037 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.553340481168588 0.000347045791387 + [AO1 ] 1.068511604207727 -0.001158630773022 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.553340481168588 0.000347045791387 + [AO1 ] 1.068511604207727 -0.001158630773022 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.638199919873376 0.001143750678301 + [AO2 ] 1.625032182760935 0.001636361533376 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.638199919873376 0.001143750678301 + [AO2 ] 1.625032182760935 0.001636361533376 + [D180 ] 3.141592653589793 -0.000000000000000 + 9 -1 0 **** + Hessian from cycle 9 read. + BFGS update using last two gradients and previous step. + Optimization cycle 10. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.422120 -0.278981 -0.115438 0.066030 -0.701655 + AC1 -0.278981 1.204239 -0.064293 -0.064457 0.399004 + RC2 -0.115438 -0.064293 1.589189 -0.149069 -0.161678 + AC2 0.066030 -0.064457 -0.149069 1.516306 -0.283646 + RO1 -0.701655 0.399004 -0.161678 -0.283646 1.459604 + AO1 0.302667 -0.786939 0.082569 0.123908 -0.336593 + RO2 -0.234791 0.139268 -0.863241 -0.158370 -0.052841 + AO2 -0.174022 0.107382 -0.009497 -1.102667 0.125746 + + AO1 RO2 AO2 + RC1 0.302667 -0.234791 -0.174022 + AC1 -0.786939 0.139268 0.107382 + RC2 0.082569 -0.863241 -0.009497 + AC2 0.123908 -0.158370 -1.102667 + RO1 -0.336593 -0.052841 0.125746 + AO1 0.893896 -0.085355 -0.117514 + RO2 -0.085355 1.540184 0.012679 + AO2 -0.117514 0.012679 1.109560 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.239044 0.017529 0.416072 0.457324 0.524187 + AC1 -0.179276 -0.595310 0.059853 -0.079520 0.609088 + RC2 0.251537 -0.003272 0.437585 -0.475879 0.006474 + AC2 0.566645 -0.156814 -0.244349 -0.021575 -0.023399 + RO1 0.233279 -0.017646 0.415243 0.569118 -0.354843 + AO1 -0.160685 -0.755174 0.123446 0.063453 -0.467102 + RO2 0.258666 -0.002471 0.459643 -0.478995 -0.088119 + AO2 0.615804 -0.223812 -0.416146 0.015722 0.042280 + + 6 7 8 + RC1 0.344223 0.016832 0.408344 + AC1 -0.308232 0.060316 -0.365959 + RC2 -0.239242 -0.660091 0.160557 + AC2 -0.536324 0.365431 0.415235 + RO1 -0.330205 -0.041900 -0.460699 + AO1 0.242100 -0.034290 0.326580 + RO2 0.295581 0.581452 -0.243225 + AO2 0.431980 -0.292918 -0.350818 + The eigenvalues of the Hessian matrix: + 0.07585 0.24963 0.52602 0.99639 1.32429 2.11524 + 2.43075 3.01693 + Gradients along Hessian eigenvectors: + 0.00325 -0.00015 0.00308 -0.00043 0.00368 0.00134 + -0.00190 -0.00079 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.03066. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0027516030 -0.0052472092 1.7897135530 1.7844663438 + AC1 0.0012207669 0.2183335230 64.1842933299 64.4026268529 + RC2 0.0022668261 -0.0051976662 1.8372933012 1.8320956350 + AC2 -0.0004964976 -0.8977938900 92.8778187877 91.9800248977 + RO1 0.0003470458 -0.0041726932 2.9387012126 2.9345285193 + AO1 -0.0011586308 0.2807317626 61.2212052819 61.5019370444 + RO2 0.0011437507 -0.0050641047 2.9836068934 2.9785427887 + AO2 0.0016363615 -1.0045677523 93.1074856451 92.1029178928 +-------------------------------------------------------------------------- + Minimum force: 0.000347046 / RMS force: 0.001576995 + Updating structure... + Rotational constants (in cm-1): + 0.0263892051 0.0400309903 0.0507524121 + Rotational constants (in MHz): + 791.1285757182 1200.0990650744 1521.5192517911 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.65586787 + X 0 -0.00000000 0.00000000 1.70629028 + C 6 0.00000000 -3.04118377 0.80105182 + C 6 -0.00000000 3.04118377 0.80105182 + C 6 3.46009186 0.00000000 -0.77548918 + C 6 -3.46009186 -0.00000000 -0.77548918 + O 8 0.00000000 -4.87353041 1.99002992 + O 8 -0.00000000 4.87353041 1.99002992 + O 8 5.62483941 0.00000000 -0.86240821 + O 8 -5.62483941 -0.00000000 -0.86240821 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78447 1.67911 0.00000 + C [ 4] 1.78447 1.67911 3.21865 0.00000 + C [ 5] 1.83210 2.25329 2.57653 2.57653 0.00000 + C [ 6] 1.83210 2.25329 2.57653 2.57653 3.66200 + O [ 7] 2.93453 2.58333 1.15588 4.23528 3.48501 + O [ 8] 2.93453 2.58333 4.23528 1.15588 3.48501 + O [ 9] 2.97854 3.27223 3.49636 3.49636 1.14646 + O [10] 2.97854 3.27223 3.49636 3.49636 4.80776 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.48501 0.00000 + O [ 8] 3.48501 5.15792 0.00000 + O [ 9] 4.80776 4.21773 4.21773 0.00000 + O [10] 1.14646 4.21773 4.21773 5.95307 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0507524121 0.0400309903 0.0263892051 + Rotational constants (in MHz): + 1521.5192517911 1200.0990650744 791.1285757182 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.50/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.655867866626071 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 585.6700921787 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.43/ 0.11 SECONDS. + @TWOEL-I, 24910894 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102362660 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52920736 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82492086 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 262686376. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3516.31/ 152.60 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3518.35/ 152.74 seconds. +--executable xvmol finished with status 0 in 152.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.68/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.331934803956756 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 1 -1713.329666679700495 0.3697522267D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 2 -1713.329774173877013 0.1225287666D-01 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 3 -1713.329778638306834 0.9693454277D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 4 -1713.329811865775810 0.3612147674D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 5 -1713.329816771404239 0.2639407034D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 6 -1713.329819744922133 0.1390178136D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 7 -1713.329821948723747 0.1441019403D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.329824685346011 0.2206118299D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 -1713.329827272757939 0.3214942079D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 10 -1713.329827929080238 0.1684379779D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 11 -1713.329828045511022 0.3698229348D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 12 -1713.329828195456685 0.6626495387D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 13 -1713.329828333588011 0.7703220921D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 14 -1713.329828375680336 0.2778209516D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 15 -1713.329828385132259 0.1183552163D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 16 -1713.329828388176338 0.6696719330D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 17 -1713.329828389923478 0.5062156023D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 18 -1713.329828391169031 0.5272664620D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 19 -1713.329828391834326 0.5223216636D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 20 -1713.329828392279524 0.2891813677D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 21 -1713.329828392504169 0.1947185285D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 22 -1713.329828392622403 0.9239937424D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 23 -1713.329828392787022 0.1452059941D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 24 -1713.329828392926174 0.1743028209D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 25 -1713.329828392990294 0.1404890461D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 26 -1713.329828393025764 0.1108589414D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 27 -1713.329828393048047 0.6675724788D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 28 -1713.329828393029857 0.3269235382D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 29 -1713.329828393044409 0.2369008492D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 30 -1713.329828393028492 0.1995170723D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 31 -1713.329828393045318 0.1112858714D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 32 -1713.329828393050320 0.3736469079D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 33 -1713.329828393050775 0.1973425190D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 34 -1713.329828393066236 0.2090617076D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 35 -1713.329828393047137 0.3859759987D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 36 -1713.329828393047592 0.7861684347D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 37 -1713.329828393036678 0.5821630847D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 38 -1713.329828393042135 0.4588737157D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 39 -1713.329828393044863 0.3002533469D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 40 -1713.329828393043954 0.4096177235D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 41 -1713.329828393037133 0.7319786799D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 42 -1713.329828393045318 0.1148630694D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 43 -1713.329828393042590 0.2991781378D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 44 -1713.329828393037133 0.4281495025D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 45 -1713.329828393018033 0.4111697560D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 46 -1713.329828393067601 0.1348527462D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 47 -1713.329828393030311 0.3110653329D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 48 -1713.329828393037587 0.4234711382D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 49 -1713.329828393045318 0.1931354299D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 50 -1713.329828393039406 0.1611465161D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 51 -1713.329828393038497 0.1852176856D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 52 -1713.329828393047592 0.4016829092D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 53 -1713.329828393052594 0.7993539164D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 54 -1713.329828393051685 0.1744047040D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 55 -1713.329828393042590 0.6380249218D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 56 -1713.329828393041680 0.4111996743D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 57 -1713.329828393056232 0.1092617374D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 58 -1713.329828393048956 0.4501808037D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 59 -1713.329828393053049 0.7788407697D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 60 -1713.329828393039861 0.3750976862D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 61 -1713.329828393039861 0.4702598311D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 62 -1713.329828393039861 0.5908220579D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 63 -1713.329828393052594 0.1550451767D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 64 -1713.329828393043499 0.5086003563D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000526 + E(SCF)= -1713.329828393040316 0.8162381882D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3074028280 -7110.5359236117 A1 A1 (1) + 2 2 -31.8789578599 -867.4705447172 A1 A1 (1) + 3 109 -27.3695570164 -744.7635094619 B1 B1 (2) + 4 185 -27.3580038138 -744.4491308353 B2 B2 (3) + 5 3 -27.3463978288 -744.1333159293 A1 A1 (1) + 6 110 -20.6768348053 -562.6452793859 E B1 (2) + 7 4 -20.6768344464 -562.6452696206 E A1 (1) + 8 186 -20.6424149449 -561.7086673669 E B2 (3) + 9 5 -20.6424148358 -561.7086643986 E A1 (1) + 10 111 -11.3936378869 -310.0366488621 E B1 (2) + 11 6 -11.3936367844 -310.0366188606 E A1 (1) + 12 187 -11.3716113850 -309.4372772736 E B2 (3) + 13 7 -11.3716106825 -309.4372581578 E A1 (1) + 14 8 -4.0801433026 -111.0263437339 A1 A1 (1) + 15 112 -2.6741479266 -72.7672644990 B1 B1 (2) + 16 188 -2.6670381473 -72.5737975673 B2 B2 (3) + 17 9 -2.6487474780 -72.0760831533 A1 A1 (1) + 18 10 -1.5226417629 -41.4331887913 A1 A1 (1) + 19 113 -1.5225319071 -41.4301994617 B1 B1 (2) + 20 11 -1.4870977480 -40.4659869734 A1 A1 (1) + 21 189 -1.4869625030 -40.4623067711 B2 B2 (3) + 22 12 -0.8438749719 -22.9630054023 A1 A1 (1) + 23 114 -0.8203716387 -22.3234471922 B1 B1 (2) + 24 13 -0.7964724747 -21.6731178778 A1 A1 (1) + 25 190 -0.7941556978 -21.6100751728 B2 B2 (3) + 26 14 -0.7108819174 -19.3440804077 A1 A1 (1) + 27 261 -0.6661825636 -18.1277491530 A2 A2 (4) + 28 191 -0.6619309050 -18.0120556398 B2 B2 (3) + 29 115 -0.6586132020 -17.9217763515 B1 B1 (2) + 30 15 -0.6502886794 -17.6952545768 A1 A1 (1) + 31 116 -0.6485544102 -17.6480627122 B1 B1 (2) + 32 192 -0.6284072264 -17.0998299696 B2 B2 (3) + 33 16 -0.6278380000 -17.0843405321 A1 A1 (1) + 34 262 -0.6193819835 -16.8542406251 A2 A2 (4) + 35 193 -0.6101939128 -16.6042205088 B2 B2 (3) + 36 17 -0.5982799417 -16.2800248735 A1 A1 (1) + 37 117 -0.5974259003 -16.2567852266 B1 B1 (2) + 38 118 -0.4300793956 -11.7030553274 B1 B1 (2) + 39 263 -0.4264032412 -11.6030220788 A2 A2 (4) + 40 18 -0.3526713075 -9.5966741638 A1 A1 (1) + 41 194 -0.3320556966 -9.0356948715 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0084969581 0.2312139847 A1 A1 (1) + 43 20 0.0769828184 2.0948089864 A1 A1 (1) + 44 195 0.1018544006 2.7715991448 B2 B2 (3) + 45 119 0.1028165624 2.7977808988 B1 B1 (2) + 46 264 0.1170219370 3.1843287932 A2 A2 (4) + 47 21 0.1212237362 3.2986655626 A1 A1 (1) + 48 120 0.1290091790 3.5105182325 B1 B1 (2) + 49 196 0.1315634020 3.5800221744 B2 B2 (3) + 50 22 0.1570817800 4.2744125421 A1 A1 (1) + 51 121 0.1731571881 4.7118466332 B1 B1 (2) + 52 197 0.1789129652 4.8684692923 B2 B2 (3) + 53 265 0.2237272671 6.0879284415 A2 A2 (4) + 54 23 0.2604817126 7.0880677516 A1 A1 (1) + 55 24 0.2745774444 7.4716321118 A1 A1 (1) + 56 198 0.2836575882 7.7187153869 B2 B2 (3) + 57 25 0.3537499711 9.6260260916 A1 A1 (1) + 58 26 0.3881407030 10.5618454820 A1 A1 (1) + 59 122 0.3925945654 10.6830412412 B1 B1 (2) + 60 266 0.4217052907 11.4751843469 A2 A2 (4) + 61 199 0.4218057460 11.4779178738 B2 B2 (3) + 62 123 0.4276334795 11.6364985666 B1 B1 (2) + 63 27 0.4296689533 11.6918866242 A1 A1 (1) + 64 124 0.4554915079 12.3945540581 B1 B1 (2) + 65 28 0.4687608874 12.7556322297 A1 A1 (1) + 66 267 0.4718844934 12.8406298704 A2 A2 (4) + 67 200 0.4821348573 13.1195564537 B2 B2 (3) + 68 29 0.5160093235 14.0413275395 A1 A1 (1) + 69 201 0.5310956554 14.4518475021 B2 B2 (3) + 70 125 0.5479789077 14.9112641528 B1 B1 (2) + 71 30 0.5692551380 15.4902198126 A1 A1 (1) + 72 126 0.5784224955 15.7396762921 B1 B1 (2) + 73 31 0.6017389946 16.3741504886 A1 A1 (1) + 74 268 0.6157674385 16.7558838532 A2 A2 (4) + 75 32 0.6559871438 17.8503176764 A1 A1 (1) + 76 202 0.6590006147 17.9323183870 B2 B2 (3) + 77 203 0.6925056300 18.8440362056 B2 B2 (3) + 78 127 0.7186434182 19.5552815804 B1 B1 (2) + 79 33 0.7202695767 19.5995316027 A1 A1 (1) + 80 128 0.7466892028 20.3184461772 B1 B1 (2) + 81 34 0.7701335620 20.9563996243 A1 A1 (1) + 82 204 0.7706783050 20.9712228368 B2 B2 (3) + 83 35 0.7897322874 21.4897080548 A1 A1 (1) + 84 205 0.8241035871 22.4249986695 B2 B2 (3) + 85 129 0.8311032888 22.6154702358 B1 B1 (2) + 86 269 0.8423827267 22.9223993445 A2 A2 (4) + 87 36 0.8465899834 23.0368846208 A1 A1 (1) + 88 270 0.8692106625 23.6524245917 A2 A2 (4) + 89 206 0.8850651121 24.0838460987 B2 B2 (3) + 90 130 0.8853766935 24.0923246614 B1 B1 (2) + 91 271 0.8887107880 24.1830499847 A2 A2 (4) + 92 37 0.8913596379 24.2551288531 A1 A1 (1) + 93 38 0.8998092895 24.4850555641 A1 A1 (1) + 94 207 0.9106965175 24.7813120985 B2 B2 (3) + 95 131 0.9386798873 25.5427783023 B1 B1 (2) + 96 208 0.9442871852 25.6953606352 B2 B2 (3) + 97 39 0.9732881778 26.4845177644 A1 A1 (1) + 98 132 0.9790900885 26.6423957820 B1 B1 (2) + 99 272 1.0058412677 27.3703323752 A2 A2 (4) + 100 133 1.0779891094 29.3335749560 B1 B1 (2) + 101 209 1.0938982347 29.7664842648 B2 B2 (3) + 102 40 1.1011231132 29.9630832031 A1 A1 (1) + 103 41 1.1184610606 30.4348727385 A1 A1 (1) + 104 273 1.1372879534 30.9471785353 A2 A2 (4) + 105 42 1.1552738620 31.4365999906 A1 A1 (1) + 106 210 1.1755859191 31.9893191630 B2 B2 (3) + 107 134 1.2025987881 32.7243767007 B1 B1 (2) + 108 211 1.2742332792 34.6736503005 B2 B2 (3) + 109 135 1.2768177423 34.7439771163 B1 B1 (2) + 110 43 1.2969793028 35.2926010715 A1 A1 (1) + 111 44 1.3467505113 36.6469445081 A1 A1 (1) + 112 212 1.4364830476 39.0886909562 B2 B2 (3) + 113 45 1.4499343710 39.4547200729 A1 A1 (1) + 114 274 1.4624527126 39.7953614665 A2 A2 (4) + 115 136 1.4806497904 40.2905291276 B1 B1 (2) + 116 46 1.5058806207 40.9770949233 A1 A1 (1) + 117 213 1.5069899284 41.0072807206 B2 B2 (3) + 118 137 1.5170821773 41.2819047765 B1 B1 (2) + 119 47 1.6670015358 45.3614179191 A1 A1 (1) + 120 138 1.6995748638 46.2477832356 B1 B1 (2) + 121 275 1.7545218463 47.7429666429 A2 A2 (4) + 122 214 1.7649232711 48.0260038017 B2 B2 (3) + 123 48 1.7954880212 48.8577129341 A1 A1 (1) + 124 276 1.8092126434 49.2311788904 A2 A2 (4) + 125 139 1.8140978301 49.3641115808 B1 B1 (2) + 126 49 1.8383079200 50.0229016184 A1 A1 (1) + 127 140 1.8603184272 50.6218379675 B1 B1 (2) + 128 277 1.8692025868 50.8635882426 A2 A2 (4) + 129 215 1.8707206184 50.9048959818 B2 B2 (3) + 130 216 1.9011103456 51.7318424985 B2 B2 (3) + 131 50 1.9136051570 52.0718436041 A1 A1 (1) + 132 51 2.0138355358 54.7992508693 A1 A1 (1) + 133 217 2.1565749322 58.6833873110 B2 B2 (3) + 134 141 2.1891365672 59.5694344449 B1 B1 (2) + 135 52 2.1976019196 59.7997883943 A1 A1 (1) + 136 218 2.2322925263 60.7437677949 B2 B2 (3) + 137 278 2.2636769342 61.5977809498 A2 A2 (4) + 138 142 2.2701644750 61.7743159112 B1 B1 (2) + 139 53 2.2773739284 61.9704951099 A1 A1 (1) + 140 279 2.3037577977 62.6884366942 A2 A2 (4) + 141 143 2.3277147928 63.3403396739 B1 B1 (2) + 142 54 2.3323586741 63.4667061065 A1 A1 (1) + 143 219 2.3375501703 63.6079738995 B2 B2 (3) + 144 144 2.3742086113 64.6055007931 B1 B1 (2) + 145 280 2.3957409335 65.1914250684 A2 A2 (4) + 146 55 2.3989187258 65.2778971930 A1 A1 (1) + 147 220 2.4014341107 65.3463442952 B2 B2 (3) + 148 56 2.4385619247 66.3566434769 A1 A1 (1) + 149 221 2.4677251025 67.1502138906 B2 B2 (3) + 150 145 2.4722729182 67.2739662477 B1 B1 (2) + 151 57 2.4950354693 67.8933667523 A1 A1 (1) + 152 281 2.4987764910 67.9951651266 A2 A2 (4) + 153 146 2.5074660559 68.2316202097 B1 B1 (2) + 154 58 2.5273924830 68.7738458582 A1 A1 (1) + 155 222 2.5293912134 68.8282340751 B2 B2 (3) + 156 59 2.6630939915 72.4664716317 A1 A1 (1) + 157 147 2.6739114480 72.7608295885 B1 B1 (2) + 158 282 2.7224579301 74.0818465275 A2 A2 (4) + 159 60 2.7423285883 74.6225546248 A1 A1 (1) + 160 223 2.7826991293 75.7210928938 B2 B2 (3) + 161 148 2.7927748447 75.9952670495 B1 B1 (2) + 162 61 2.8200393622 76.7371722878 A1 A1 (1) + 163 224 2.8297198570 77.0005919437 B2 B2 (3) + 164 283 2.8810335458 78.3969084021 A2 A2 (4) + 165 225 2.8852489818 78.5116162479 B2 B2 (3) + 166 62 2.8996188893 78.9026413094 A1 A1 (1) + 167 149 2.9107170883 79.2046386584 B1 B1 (2) + 168 63 2.9163186790 79.3570656909 A1 A1 (1) + 169 226 2.9293471301 79.7115878694 B2 B2 (3) + 170 284 2.9348142866 79.8603567609 A2 A2 (4) + 171 150 2.9406329144 80.0186896725 B1 B1 (2) + 172 227 3.0065900175 81.8134736926 B2 B2 (3) + 173 228 3.0939896925 84.1917397573 B2 B2 (3) + 174 64 3.1240397487 85.0094433592 A1 A1 (1) + 175 285 3.1301452061 85.1755813003 A2 A2 (4) + 176 151 3.1329579624 85.2521202917 B1 B1 (2) + 177 152 3.1409276125 85.4689854950 B1 B1 (2) + 178 65 3.1542210947 85.8307195360 A1 A1 (1) + 179 229 3.1673374278 86.1876331041 B2 B2 (3) + 180 153 3.1916330018 86.8487492847 B1 B1 (2) + 181 286 3.1953585430 86.9501264150 A2 A2 (4) + 182 66 3.2208236093 87.6430660961 A1 A1 (1) + 183 230 3.2500826368 88.4392447124 B2 B2 (3) + 184 154 3.2780799223 89.2010895826 B1 B1 (2) + 185 287 3.2816090168 89.2971211257 A2 A2 (4) + 186 67 3.2982711688 89.7505213320 A1 A1 (1) + 187 288 3.3217367912 90.3890533794 A2 A2 (4) + 188 68 3.3333708611 90.7056325155 A1 A1 (1) + 189 155 3.3568804120 91.3453599197 B1 B1 (2) + 190 156 3.3650240181 91.5669587074 B1 B1 (2) + 191 231 3.3654918171 91.5796881642 B2 B2 (3) + 192 289 3.3695355249 91.6897230493 A2 A2 (4) + 193 69 3.3698235956 91.6975618489 A1 A1 (1) + 194 70 3.4408342765 93.6298607124 A1 A1 (1) + 195 232 3.4530289580 93.9616948668 B2 B2 (3) + 196 290 3.5105995348 95.5282699058 A2 A2 (4) + 197 71 3.5474472954 96.5309484476 A1 A1 (1) + 198 157 3.5593637203 96.8552108526 B1 B1 (2) + 199 233 3.6032685653 98.0499224237 B2 B2 (3) + 200 72 3.6121460291 98.2914904933 A1 A1 (1) + 201 158 3.7298224911 101.4936298185 B1 B1 (2) + 202 234 3.7496380829 102.0328394850 B2 B2 (3) + 203 73 3.7922258266 103.1917109081 A1 A1 (1) + 204 159 3.8446394871 104.6179591179 B1 B1 (2) + 205 291 3.8737035839 105.4088333997 A2 A2 (4) + 206 235 3.8874185469 105.7820365148 B2 B2 (3) + 207 74 3.8954357978 106.0001970033 A1 A1 (1) + 208 160 3.9546089800 107.6103811509 B1 B1 (2) + 209 75 3.9782976300 108.2549820899 A1 A1 (1) + 210 76 4.0473791711 110.1347863895 A1 A1 (1) + 211 236 4.0686684546 110.7140972450 B2 B2 (3) + 212 237 4.0844497437 111.1435279546 B2 B2 (3) + 213 292 4.0995564418 111.5546021080 A2 A2 (4) + 214 161 4.1024213470 111.6325601408 B1 B1 (2) + 215 77 4.1083807716 111.7947243297 A1 A1 (1) + 216 162 4.5749708339 124.4912854040 B1 B1 (2) + 217 78 4.6169085968 125.6324699504 A1 A1 (1) + 218 238 4.6315376577 126.0305469353 B2 B2 (3) + 219 79 4.6366707063 126.1702242882 A1 A1 (1) + 220 293 4.6478787370 126.4752103085 A2 A2 (4) + 221 163 4.6687579854 127.0433635419 B1 B1 (2) + 222 239 4.6711484281 127.1084107942 B2 B2 (3) + 223 294 4.6809221459 127.3743671786 A2 A2 (4) + 224 80 4.8387728566 131.6697033873 A1 A1 (1) + 225 164 4.8697997049 132.5139868521 B1 B1 (2) + 226 81 4.9225856840 133.9503663664 A1 A1 (1) + 227 240 4.9635989606 135.0663943620 B2 B2 (3) + 228 82 5.0415357069 137.1871610446 A1 A1 (1) + 229 241 5.0943523371 138.6243746190 B2 B2 (3) + 230 83 5.1514108834 140.1770165992 A1 A1 (1) + 231 165 5.3237644970 144.8669968579 B1 B1 (2) + 232 166 5.5013190057 149.6985006688 B1 B1 (2) + 233 295 5.5090197515 149.9080486168 A2 A2 (4) + 234 242 5.5092018247 149.9130030808 B2 B2 (3) + 235 84 5.5098351912 149.9302378591 A1 A1 (1) + 236 167 5.5143651681 150.0535047964 B1 B1 (2) + 237 243 5.5382648857 150.7038491755 B2 B2 (3) + 238 85 5.5386472920 150.7142549810 A1 A1 (1) + 239 296 5.5389348125 150.7220788111 A2 A2 (4) + 240 168 5.5460227846 150.9149523361 B1 B1 (2) + 241 86 5.6551066709 153.8832757887 A1 A1 (1) + 242 297 5.7668138553 156.9229828120 A2 A2 (4) + 243 244 5.8546550523 159.3132633020 B2 B2 (3) + 244 169 5.9029937949 160.6286273598 B1 B1 (2) + 245 298 5.9062744760 160.7178992319 A2 A2 (4) + 246 87 5.9190280194 161.0649407903 A1 A1 (1) + 247 299 5.9270275188 161.2826182359 A2 A2 (4) + 248 245 5.9306079555 161.3800468734 B2 B2 (3) + 249 88 5.9375298530 161.5684012794 A1 A1 (1) + 250 170 5.9426177032 161.7068487216 B1 B1 (2) + 251 246 6.0385358018 164.3169128777 B2 B2 (3) + 252 89 6.3603051086 173.0727008504 A1 A1 (1) + 253 300 6.7299428482 183.1310551026 A2 A2 (4) + 254 90 6.7416450837 183.4494891191 A1 A1 (1) + 255 171 6.7419693365 183.4583124874 B1 B1 (2) + 256 247 6.7437719745 183.5073647610 B2 B2 (3) + 257 301 6.7449719569 183.5400179415 A2 A2 (4) + 258 172 6.7577773541 183.8884705148 B1 B1 (2) + 259 302 6.7692600463 184.2009304547 A2 A2 (4) + 260 173 6.7727173514 184.2950085078 B1 B1 (2) + 261 248 6.7784162010 184.4500820903 B2 B2 (3) + 262 91 6.7809008336 184.5176923792 A1 A1 (1) + 263 92 6.8038512602 185.1422052385 A1 A1 (1) + 264 249 6.8111551238 185.3409534719 B2 B2 (3) + 265 93 6.8258291120 185.7402529894 A1 A1 (1) + 266 174 6.8327133562 185.9275827984 B1 B1 (2) + 267 250 6.8697244380 186.9347055339 B2 B2 (3) + 268 94 6.9558873794 189.2793183676 A1 A1 (1) + 269 175 6.9598694338 189.3876755770 B1 B1 (2) + 270 303 6.9929307255 190.2873190621 A2 A2 (4) + 271 251 7.0133984660 190.8442745947 B2 B2 (3) + 272 95 7.0783040098 192.6104442332 A1 A1 (1) + 273 96 7.2607642972 197.5754410673 A1 A1 (1) + 274 176 7.2662518982 197.7247662822 B1 B1 (2) + 275 304 7.2689920032 197.7993283312 A2 A2 (4) + 276 252 7.2715017562 197.8676221819 B2 B2 (3) + 277 177 7.3000913935 198.6455857626 B1 B1 (2) + 278 305 7.3002169730 198.6490029568 A2 A2 (4) + 279 97 7.3012751990 198.6777987500 A1 A1 (1) + 280 253 7.3124582328 198.9821045699 B2 B2 (3) + 281 98 7.4620028937 203.0514216712 A1 A1 (1) + 282 178 7.4918992925 203.8649440419 B1 B1 (2) + 283 254 7.5107444009 204.3777455129 B2 B2 (3) + 284 99 7.5347238127 205.0302584794 A1 A1 (1) + 285 100 7.9735865047 216.9723194523 A1 A1 (1) + 286 101 8.0267541231 218.4190839023 A1 A1 (1) + 287 255 8.0482416536 219.0037893319 B2 B2 (3) + 288 179 8.2402283308 224.2280124125 B1 B1 (2) + 289 256 9.0167417320 245.3580162869 B2 B2 (3) + 290 306 9.0190776473 245.4215797746 A2 A2 (4) + 291 102 9.0261292333 245.6134631850 A1 A1 (1) + 292 180 9.0788848996 247.0490178485 B1 B1 (2) + 293 307 9.1586214088 249.2187585712 A2 A2 (4) + 294 181 9.1598106190 249.2511186257 B1 B1 (2) + 295 103 9.1972831063 250.2707968428 A1 A1 (1) + 296 257 9.2885665410 252.7547453839 B2 B2 (3) + 297 104 9.4332156056 256.6908465376 A1 A1 (1) + 298 182 9.6055082111 261.3791666840 B1 B1 (2) + 299 308 9.6663346759 263.0343389391 A2 A2 (4) + 300 105 9.7656449197 265.7367080571 A1 A1 (1) + 301 258 9.8009250134 266.6967282143 B2 B2 (3) + 302 259 10.0533843490 273.5664959894 B2 B2 (3) + 303 106 10.1769411243 276.9286467717 A1 A1 (1) + 304 183 10.2730739228 279.5445532087 B1 B1 (2) + 305 107 14.5278414639 395.3226640499 A1 A1 (1) + 306 108 14.5781851753 396.6925860820 A1 A1 (1) + 307 260 14.6130109405 397.6402433310 B2 B2 (3) + 308 184 14.9682007040 407.3054481637 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 315.31/ 88.59 seconds. +--executable xvscf finished with status 0 in 88.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24910894 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52920736 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102362660 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82492086 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5226418 1 147 3.1329580 2 + 2 -1.4870977 1 148 3.1409276 2 + 3 -0.8438750 1 149 3.1916330 2 + 4 -0.7964725 1 150 3.2780799 2 + 5 -0.7108819 1 151 3.3568804 2 + 6 -0.6502887 1 152 3.3650240 2 + 7 -0.6278380 1 153 3.5593637 2 + 8 -0.5982799 1 154 3.7298225 2 + 9 -0.3526713 1 155 3.8446395 2 + 10 -1.5225319 2 156 3.9546090 2 + 11 -0.8203716 2 157 4.1024213 2 + 12 -0.6586132 2 158 4.5749708 2 + 13 -0.6485544 2 159 4.6687580 2 + 14 -0.5974259 2 160 4.8697997 2 + 15 -0.4300794 2 161 5.3237645 2 + 16 -1.4869625 3 162 5.5013190 2 + 17 -0.7941557 3 163 5.5143652 2 + 18 -0.6619309 3 164 5.5460228 2 + 19 -0.6284072 3 165 5.9029938 2 + 20 -0.6101939 3 166 5.9426177 2 + 21 -0.3320557 3 167 6.7419693 2 + 22 -0.6661826 4 168 6.7577774 2 + 23 -0.6193820 4 169 6.7727174 2 + 24 -0.4264032 4 170 6.8327134 2 + 25 0.0084970 1 171 6.9598694 2 + 26 0.0769828 1 172 7.2662519 2 + 27 0.1212237 1 173 7.3000914 2 + 28 0.1570818 1 174 7.4918993 2 + 29 0.2604817 1 175 8.2402283 2 + 30 0.2745774 1 176 9.0788849 2 + 31 0.3537500 1 177 9.1598106 2 + 32 0.3881407 1 178 9.6055082 2 + 33 0.4296690 1 179 10.2730739 2 + 34 0.4687609 1 180 14.9682007 2 + 35 0.5160093 1 181 0.1018544 3 + 36 0.5692551 1 182 0.1315634 3 + 37 0.6017390 1 183 0.1789130 3 + 38 0.6559871 1 184 0.2836576 3 + 39 0.7202696 1 185 0.4218057 3 + 40 0.7701336 1 186 0.4821349 3 + 41 0.7897323 1 187 0.5310957 3 + 42 0.8465900 1 188 0.6590006 3 + 43 0.8913596 1 189 0.6925056 3 + 44 0.8998093 1 190 0.7706783 3 + 45 0.9732882 1 191 0.8241036 3 + 46 1.1011231 1 192 0.8850651 3 + 47 1.1184611 1 193 0.9106965 3 + 48 1.1552739 1 194 0.9442872 3 + 49 1.2969793 1 195 1.0938982 3 + 50 1.3467505 1 196 1.1755859 3 + 51 1.4499344 1 197 1.2742333 3 + 52 1.5058806 1 198 1.4364830 3 + 53 1.6670015 1 199 1.5069899 3 + 54 1.7954880 1 200 1.7649233 3 + 55 1.8383079 1 201 1.8707206 3 + 56 1.9136052 1 202 1.9011103 3 + 57 2.0138355 1 203 2.1565749 3 + 58 2.1976019 1 204 2.2322925 3 + 59 2.2773739 1 205 2.3375502 3 + 60 2.3323587 1 206 2.4014341 3 + 61 2.3989187 1 207 2.4677251 3 + 62 2.4385619 1 208 2.5293912 3 + 63 2.4950355 1 209 2.7826991 3 + 64 2.5273925 1 210 2.8297199 3 + 65 2.6630940 1 211 2.8852490 3 + 66 2.7423286 1 212 2.9293471 3 + 67 2.8200394 1 213 3.0065900 3 + 68 2.8996189 1 214 3.0939897 3 + 69 2.9163187 1 215 3.1673374 3 + 70 3.1240397 1 216 3.2500826 3 + 71 3.1542211 1 217 3.3654918 3 + 72 3.2208236 1 218 3.4530290 3 + 73 3.2982712 1 219 3.6032686 3 + 74 3.3333709 1 220 3.7496381 3 + 75 3.3698236 1 221 3.8874185 3 + 76 3.4408343 1 222 4.0686685 3 + 77 3.5474473 1 223 4.0844497 3 + 78 3.6121460 1 224 4.6315377 3 + 79 3.7922258 1 225 4.6711484 3 + 80 3.8954358 1 226 4.9635990 3 + 81 3.9782976 1 227 5.0943523 3 + 82 4.0473792 1 228 5.5092018 3 + 83 4.1083808 1 229 5.5382649 3 + 84 4.6169086 1 230 5.8546551 3 + 85 4.6366707 1 231 5.9306080 3 + 86 4.8387729 1 232 6.0385358 3 + 87 4.9225857 1 233 6.7437720 3 + 88 5.0415357 1 234 6.7784162 3 + 89 5.1514109 1 235 6.8111551 3 + 90 5.5098352 1 236 6.8697244 3 + 91 5.5386473 1 237 7.0133985 3 + 92 5.6551067 1 238 7.2715018 3 + 93 5.9190280 1 239 7.3124582 3 + 94 5.9375299 1 240 7.5107444 3 + 95 6.3603051 1 241 8.0482417 3 + 96 6.7416451 1 242 9.0167417 3 + 97 6.7809008 1 243 9.2885665 3 + 98 6.8038513 1 244 9.8009250 3 + 99 6.8258291 1 245 10.0533843 3 + 100 6.9558874 1 246 14.6130109 3 + 101 7.0783040 1 247 0.1170219 4 + 102 7.2607643 1 248 0.2237273 4 + 103 7.3012752 1 249 0.4217053 4 + 104 7.4620029 1 250 0.4718845 4 + 105 7.5347238 1 251 0.6157674 4 + 106 7.9735865 1 252 0.8423827 4 + 107 8.0267541 1 253 0.8692107 4 + 108 9.0261292 1 254 0.8887108 4 + 109 9.1972831 1 255 1.0058413 4 + 110 9.4332156 1 256 1.1372880 4 + 111 9.7656449 1 257 1.4624527 4 + 112 10.1769411 1 258 1.7545218 4 + 113 14.5278415 1 259 1.8092126 4 + 114 14.5781852 1 260 1.8692026 4 + 115 0.1028166 2 261 2.2636769 4 + 116 0.1290092 2 262 2.3037578 4 + 117 0.1731572 2 263 2.3957409 4 + 118 0.3925946 2 264 2.4987765 4 + 119 0.4276335 2 265 2.7224579 4 + 120 0.4554915 2 266 2.8810335 4 + 121 0.5479789 2 267 2.9348143 4 + 122 0.5784225 2 268 3.1301452 4 + 123 0.7186434 2 269 3.1953585 4 + 124 0.7466892 2 270 3.2816090 4 + 125 0.8311033 2 271 3.3217368 4 + 126 0.8853767 2 272 3.3695355 4 + 127 0.9386799 2 273 3.5105995 4 + 128 0.9790901 2 274 3.8737036 4 + 129 1.0779891 2 275 4.0995564 4 + 130 1.2025988 2 276 4.6478787 4 + 131 1.2768177 2 277 4.6809221 4 + 132 1.4806498 2 278 5.5090198 4 + 133 1.5170822 2 279 5.5389348 4 + 134 1.6995749 2 280 5.7668139 4 + 135 1.8140978 2 281 5.9062745 4 + 136 1.8603184 2 282 5.9270275 4 + 137 2.1891366 2 283 6.7299428 4 + 138 2.2701645 2 284 6.7449720 4 + 139 2.3277148 2 285 6.7692600 4 + 140 2.3742086 2 286 6.9929307 4 + 141 2.4722729 2 287 7.2689920 4 + 142 2.5074661 2 288 7.3002170 4 + 143 2.6739114 2 289 9.0190776 4 + 144 2.7927748 2 290 9.1586214 4 + 145 2.9107171 2 291 9.6663347 4 + 146 2.9406329 2 +------------------------------------------------------------------------ + -1.5226417629048077 -1.4870977479734926 -0.84387497190903638 -0.79647247474481941 -0.71088191744249829 -0.65028867943577418 -0.62783800003851042 -0.59827994167858678 -0.35267130754472426 -1.5225319070570580 -0.82037163873775065 -0.65861320198402817 -0.64855441021638938 -0.59742590031531906 -0.43007939564573594 -1.4869625030217806 -0.79415569782622297 -0.66193090498266727 -0.62840722642624580 -0.61019391277355062 -0.33205569664442447 -0.66618256361881267 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3.2982711688228648 3.3333708610879067 3.3698235955522717 3.4408342764527990 3.5474472954415228 3.6121460290502321 3.7922258266420141 3.8954357977727807 3.9782976300230453 4.0473791710835121 4.1083807716168437 4.6169085968046515 4.6366707062810377 4.8387728566311523 4.9225856839880695 5.0415357068764362 5.1514108834017289 5.5098351912207173 5.5386472920382239 5.6551066708622528 5.9190280193667117 5.9375298530160618 6.3603051085730096 6.7416450836941459 6.7809008335518106 6.8038512602244268 6.8258291119946781 6.9558873793842597 7.0783040098266641 7.2607642971681638 7.3012751990419558 7.4620028936583092 7.5347238126606761 7.9735865046951471 8.0267541231410320 9.0261292332884988 9.1972831062604889 9.4332156055548371 9.7656449196571611 10.176941124268279 14.527841463947370 14.578185175327507 0.10281656237993728 0.12900917902389883 0.17315718807422065 0.39259456544953375 0.42763347954663250 0.45549150794493365 0.54797890771009772 0.57842249549380376 0.71864341819669753 0.74668920276825113 0.83110328877303019 0.88537669354122839 0.93867988726771967 0.97909008852540580 1.0779891093671721 1.2025987881475277 1.2768177422512350 1.4806497903967846 1.5170821773237786 1.6995748637914452 1.8140978301303716 1.8603184271590920 2.1891365671944119 2.2701644750347412 2.3277147928432327 2.3742086112778895 2.4722729182403214 2.5074660559032389 2.6739114479744495 2.7927748447165399 2.9107170882900721 2.9406329144049370 3.1329579624279997 3.1409276124869674 3.1916330018216561 3.2780799223391068 3.3568804120317886 3.3650240181250508 3.5593637202801460 3.7298224910704314 3.8446394870880791 3.9546089799657818 4.1024213469710968 4.5749708338604487 4.6687579853756436 4.8697997049331150 5.3237644969528777 5.5013190056625954 5.5143651680867825 5.5460227845715506 5.9029937948630407 5.9426177032055971 6.7419693365309303 6.7577773541191410 6.7727173513648529 6.8327133562214692 6.9598694337976887 7.2662518981750130 7.3000913934638643 7.4918992924819570 8.2402283307855022 9.0788848996368383 9.1598106190243929 9.6055082110985079 10.273073922756760 14.968200703963770 0.10185440056644392 0.13156340204323635 0.17891296523842148 0.28365758820138992 0.42180574596624515 0.48213485734613037 0.53109565543561443 0.65900061468298698 0.69250563003783583 0.77067830504995261 0.82410358708625808 0.88506511207567684 0.91069651749150760 0.94428718516290056 1.0938982346940815 1.1755859190533346 1.2742332791703002 1.4364830476119161 1.5069899283610726 1.7649232711078540 1.8707206184096823 1.9011103455513336 2.1565749322036623 2.2322925263296729 2.3375501702534662 2.4014341106660648 2.4677251025243732 2.5293912133508374 2.7826991292855041 2.8297198570085640 2.8852489817894194 2.9293471301194622 3.0065900174926945 3.0939896924662125 3.1673374277639281 3.2500826368275102 3.3654918170820980 3.4530289579774305 3.6032685653049112 3.7496380829005647 3.8874185468555282 4.0686684545765006 4.0844497437285794 4.6315376577029639 4.6711484280598716 4.9635989606466895 5.0943523370825226 5.5092018247317336 5.5382648857000518 5.8546550522682397 5.9306079555458382 6.0385358018115438 6.7437719745252735 6.7784162010040223 6.8111551238490255 6.8697244379678732 7.0133984659765680 7.2715017562069155 7.3124582328249872 7.5107444009230075 8.0482416535965857 9.0167417319515817 9.2885665410133598 9.8009250134009616 10.053384349045512 14.613010940524374 0.11702193697362773 0.22372726707989096 0.42170529069417734 0.47188449339784311 0.61576743845992921 0.84238272665187486 0.86921066246352696 0.88871078802770065 1.0058412677102899 1.1372879533691276 1.4624527125852991 1.7545218462819638 1.8092126433515858 1.8692025868331392 2.2636769341847645 2.3037577977105763 2.3957409334948654 2.4987764909648278 2.7224579301450169 2.8810335457659981 2.9348142866144684 3.1301452060792938 3.1953585430355402 3.2816090168233658 3.3217367912047941 3.3695355249498213 3.5105995348163792 3.8737035839075689 4.0995564418073460 4.6478787369730288 4.6809221459348294 5.5090197515214472 5.5389348125221662 5.7668138552646706 5.9062744759934880 5.9270275187827046 6.7299428482044545 6.7449719569014368 6.7692600463199586 6.9929307255305542 7.2689920032235351 7.3002169730472284 9.0190776472819358 9.1586214088346320 9.6663346759156870 + @CHECKOUT-I, Total execution time (CPU/WALL): 594.37/ 125.51 seconds. +--executable xvtran finished with status 0 in 125.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.329828393040 a.u. + E2(AA) = -0.322134720658 a.u. + E2(AB) = -1.497673416922 a.u. + E2(TOT) = -2.141942858237 a.u. + Total MP2 energy = -1715.471771251277 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09140 [ 21 21 183 183]-0.06702 [ 24 15 247 116] 0.06655 +[ 15 24 116 247] 0.06655 [ 24 21 247 183] 0.06652 [ 21 24 183 247] 0.06652 +[ 15 15 116 116]-0.06265 [ 21 15 183 116]-0.05386 [ 15 21 116 183]-0.05386 +[ 24 9 247 28] 0.04970 [ 9 24 28 247] 0.04970 [ 21 9 183 28]-0.04780 +[ 9 21 28 183]-0.04780 [ 9 9 28 28]-0.04374 [ 15 9 116 28]-0.04108 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7235845861. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.98/ 27.08 seconds. +--executable xintprc finished with status 0 in 27.33 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.141942858237 a.u. + The total correlation energy is -1.681115134892 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13286558E+00. + Largest element of DIIS residual : 0.13286558E+00. + The total correlation energy is -2.096331476762 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17087806E+00. + Largest element of DIIS residual : 0.37295217E-01. + The total correlation energy is -1.920437567519 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49623298E-01. + Largest element of DIIS residual : 0.15598417E-01. + The total correlation energy is -1.917348600471 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15987906E-01. + Largest element of DIIS residual : -0.80347008E-02. + The total correlation energy is -1.941303796824 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.45116045E-02. + Largest element of DIIS residual : -0.40205802E-02. + The total correlation energy is -1.942413485704 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.32830036E-02. + Largest element of DIIS residual : 0.22206747E-02. + The total correlation energy is -1.941564872546 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.27303691E-02. + Largest element of DIIS residual : -0.15628377E-02. + The total correlation energy is -1.942395481922 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.76685271E-03. + Largest element of DIIS residual : 0.54259089E-03. + The total correlation energy is -1.942567990027 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72539718E-03. + Largest element of DIIS residual : 0.40457000E-03. + The total correlation energy is -1.942298830565 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.37438473E-03. + Largest element of DIIS residual : -0.28722763E-03. + The total correlation energy is -1.942362430099 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.22027626E-03. + Largest element of DIIS residual : -0.19909210E-03. + The total correlation energy is -1.942374393412 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.16802225E-03. + Largest element of DIIS residual : -0.10389838E-03. + The total correlation energy is -1.942324333689 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11168773E-03. + Largest element of DIIS residual : -0.69008184E-04. + The total correlation energy is -1.942374832087 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.67326848E-04. + Largest element of DIIS residual : -0.32465525E-04. + The total correlation energy is -1.942362670268 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.32260861E-04. + Largest element of DIIS residual : -0.12270707E-04. + The total correlation energy is -1.942348924961 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.21938352E-04. + Largest element of DIIS residual : 0.77336644E-05. + The total correlation energy is -1.942361191516 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.18477631E-04. + Largest element of DIIS residual : 0.81538145E-05. + The total correlation energy is -1.942360518309 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.12829027E-04. + Largest element of DIIS residual : 0.67349727E-05. + The total correlation energy is -1.942359103533 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11408139E-04. + Largest element of DIIS residual : 0.38116113E-05. + The total correlation energy is -1.942360454227 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.85769413E-05. + Largest element of DIIS residual : 0.59042496E-05. + The total correlation energy is -1.942359696599 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.33781122E-05. + Largest element of DIIS residual : 0.24725751E-05. + The total correlation energy is -1.942359157892 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.42261360E-05. + Largest element of DIIS residual : 0.17721847E-05. + The total correlation energy is -1.942360054507 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.24977781E-05. + Largest element of DIIS residual : 0.11171923E-05. + The total correlation energy is -1.942359417713 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10294446E-05. + Largest element of DIIS residual : 0.85168843E-06. + The total correlation energy is -1.942359249495 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.90654021E-06. + Largest element of DIIS residual : 0.54124176E-06. + The total correlation energy is -1.942359488414 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.43851709E-06. + Largest element of DIIS residual : -0.27069888E-06. + The total correlation energy is -1.942359499845 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.31741744E-06. + Largest element of DIIS residual : -0.14959824E-06. + The total correlation energy is -1.942359453220 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31745686E-06. + Largest element of DIIS residual : -0.10974403E-06. + The total correlation energy is -1.942359605442 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10506547E-06. + Largest element of DIIS residual : -0.53692264E-07. + The total correlation energy is -1.942359555509 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.81348011E-07. + Largest element of DIIS residual : -0.31598639E-07. + The total correlation energy is -1.942359570443 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.60800804E-07. + Largest element of DIIS residual : -0.21084223E-07. + The total correlation energy is -1.942359569698 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.25086830E-07. + Largest element of DIIS residual : -0.17435275E-07. + The total correlation energy is -1.942359572433 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.15014160E-07. + Largest element of DIIS residual : 0.76508730E-08. + The total correlation energy is -1.942359568513 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.12003346E-07. + Largest element of DIIS residual : -0.51818511E-08. + The total correlation energy is -1.942359574093 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.92288124E-08. + Largest element of DIIS residual : -0.32025923E-08. + Amplitude equations converged in 35iterations. + The total correlation energy is -1.942359571768 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11321 [ 8 32 ] 0.10437 [ 8 29 ]-0.09297 +[ 24 247 ]-0.06523 [ 21 183 ] 0.05783 [ 9 25 ]-0.05503 +[ 22 247 ]-0.05014 [ 12 116 ]-0.04864 [ 9 28 ] 0.04680 +[ 9 29 ]-0.04254 [ 8 30 ]-0.04243 [ 19 183 ]-0.04077 +[ 18 182 ]-0.04003 [ 7 28 ] 0.03841 [ 8 25 ] 0.03666 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2911941046. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06521 [ 15 15 116 116]-0.05001 [ 21 21 183 183]-0.04468 +[ 24 15 247 116] 0.04118 [ 15 24 116 247] 0.04118 [ 24 21 247 183] 0.03659 +[ 21 24 183 247] 0.03659 [ 9 9 28 28]-0.03223 [ 9 9 25 25]-0.03186 +[ 21 15 183 116]-0.03147 [ 15 21 116 183]-0.03147 [ 24 8 247 32]-0.02978 +[ 8 24 32 247]-0.02978 [ 21 9 183 28]-0.02968 [ 9 21 28 183]-0.02968 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6904670034. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.141942858237 -1715.471771251277 DIIS + 1 -1.681115134892 -1715.010943527933 DIIS + 2 -2.096331476762 -1715.426159869802 DIIS + 3 -1.920437567519 -1715.250265960559 DIIS + 4 -1.917348600471 -1715.247176993511 DIIS + 5 -1.941303796824 -1715.271132189864 DIIS + 6 -1.942413485704 -1715.272241878744 DIIS + 7 -1.941564872546 -1715.271393265586 DIIS + 8 -1.942395481922 -1715.272223874963 DIIS + 9 -1.942567990027 -1715.272396383067 DIIS + 10 -1.942298830565 -1715.272127223605 DIIS + 11 -1.942362430099 -1715.272190823139 DIIS + 12 -1.942374393412 -1715.272202786452 DIIS + 13 -1.942324333689 -1715.272152726730 DIIS + 14 -1.942374832087 -1715.272203225127 DIIS + 15 -1.942362670268 -1715.272191063308 DIIS + 16 -1.942348924961 -1715.272177318001 DIIS + 17 -1.942361191516 -1715.272189584556 DIIS + 18 -1.942360518309 -1715.272188911350 DIIS + 19 -1.942359103533 -1715.272187496573 DIIS + 20 -1.942360454227 -1715.272188847267 DIIS + 21 -1.942359696599 -1715.272188089639 DIIS + 22 -1.942359157892 -1715.272187550932 DIIS + 23 -1.942360054507 -1715.272188447547 DIIS + 24 -1.942359417713 -1715.272187810754 DIIS + 25 -1.942359249495 -1715.272187642535 DIIS + 26 -1.942359488414 -1715.272187881455 DIIS + 27 -1.942359499845 -1715.272187892885 DIIS + 28 -1.942359453220 -1715.272187846260 DIIS + 29 -1.942359605442 -1715.272187998483 DIIS + 30 -1.942359555509 -1715.272187948549 DIIS + 31 -1.942359570443 -1715.272187963483 DIIS + 32 -1.942359569698 -1715.272187962739 DIIS + 33 -1.942359572433 -1715.272187965474 DIIS + 34 -1.942359568513 -1715.272187961554 DIIS + 35 -1.942359571768 -1715.272187964808 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272187964808 + E(CCSD + T(CCSD)) = -1715.446714456472 + E(CCSD(T)) = -1715.409662572645 + @CHECKOUT-I, Total execution time (CPU/WALL): 155809.54/ 5127.61 seconds. +--executable xvcc finished with status 0 in 5127.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99987093E-01. + Largest element of DIIS residual : -0.99987093E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10782866E+00. + Largest element of DIIS residual : -0.11571492E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19417013E-01. + Largest element of DIIS residual : 0.11533042E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81929444E-02. + Largest element of DIIS residual : 0.51910321E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80757069E-02. + Largest element of DIIS residual : 0.65020065E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.50028045E-02. + Largest element of DIIS residual : 0.33785240E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45823512E-02. + Largest element of DIIS residual : 0.27101045E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.24036263E-02. + Largest element of DIIS residual : 0.13179030E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15383001E-02. + Largest element of DIIS residual : 0.67547595E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.67723341E-03. + Largest element of DIIS residual : -0.30824714E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.32589373E-03. + Largest element of DIIS residual : -0.23244079E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.18863757E-03. + Largest element of DIIS residual : -0.16131413E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.12697995E-03. + Largest element of DIIS residual : -0.11403151E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.91325642E-04. + Largest element of DIIS residual : 0.74246187E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.60311256E-04. + Largest element of DIIS residual : 0.61435427E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.65111458E-04. + Largest element of DIIS residual : 0.66782165E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.48681048E-04. + Largest element of DIIS residual : 0.36451918E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.50107881E-04. + Largest element of DIIS residual : 0.35613743E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.34302120E-04. + Largest element of DIIS residual : 0.19324116E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.24700871E-04. + Largest element of DIIS residual : 0.99456551E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.13092287E-04. + Largest element of DIIS residual : 0.54362214E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.45792754E-05. + Largest element of DIIS residual : 0.27807155E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.33636079E-05. + Largest element of DIIS residual : 0.20415246E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.14922028E-05. + Largest element of DIIS residual : 0.14899952E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.16390870E-05. + Largest element of DIIS residual : 0.11929463E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11227283E-05. + Largest element of DIIS residual : 0.11044726E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10997977E-05. + Largest element of DIIS residual : 0.83631595E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.82785160E-06. + Largest element of DIIS residual : 0.49115800E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.53647479E-06. + Largest element of DIIS residual : 0.29128740E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.24775738E-06. + Largest element of DIIS residual : 0.80857137E-07. + Convergence information after 31 iterations: + Largest element of residual vector : 0.13276473E-06. + Largest element of DIIS residual : 0.68685891E-07. + Convergence information after 32 iterations: + Largest element of residual vector : 0.59816933E-07. + Largest element of DIIS residual : 0.24304673E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.32058923E-07. + Largest element of DIIS residual : 0.26846933E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.30384267E-07. + Largest element of DIIS residual : 0.22198864E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.19722762E-07. + Largest element of DIIS residual : 0.15608609E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.19871248E-07. + Largest element of DIIS residual : 0.14647104E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.10465453E-07. + Largest element of DIIS residual : 0.71829288E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9632.57/ 467.62 seconds. +--executable xlambda finished with status 0 in 467.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.10 seconds. +--executable xprepfc2f finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.028 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.329828393040316 0.0000000000D+00 + + + calling reload -8959731658301 -8959731658609 -8959731550523 -8959731455659 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000526 + E(SCF)= -1713.329828393040316 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3074028280 -7110.5359236117 A1 A1 (1) + 2 2 -31.8789578599 -867.4705447172 A1 A1 (1) + 3 109 -27.3695570164 -744.7635094619 B1 B1 (2) + 4 185 -27.3580038138 -744.4491308353 B2 B2 (3) + 5 3 -27.3463978288 -744.1333159293 A1 A1 (1) + 6 110 -20.6768348053 -562.6452793859 E B1 (2) + 7 4 -20.6768344464 -562.6452696206 E A1 (1) + 8 186 -20.6424149449 -561.7086673669 E B2 (3) + 9 5 -20.6424148358 -561.7086643986 E A1 (1) + 10 111 -11.3936378869 -310.0366488621 E B1 (2) + 11 6 -11.3936367844 -310.0366188606 E A1 (1) + 12 187 -11.3716113850 -309.4372772736 E B2 (3) + 13 7 -11.3716106825 -309.4372581578 E A1 (1) + 14 8 -4.0801433026 -111.0263437339 A1 A1 (1) + 15 112 -2.6741479266 -72.7672644990 B1 B1 (2) + 16 188 -2.6670381473 -72.5737975673 B2 B2 (3) + 17 9 -2.6487474780 -72.0760831533 A1 A1 (1) + 18 10 -1.5226417629 -41.4331887913 A1 A1 (1) + 19 113 -1.5225319071 -41.4301994617 B1 B1 (2) + 20 11 -1.4870977480 -40.4659869734 A1 A1 (1) + 21 189 -1.4869625030 -40.4623067711 B2 B2 (3) + 22 12 -0.8438749719 -22.9630054023 A1 A1 (1) + 23 114 -0.8203716387 -22.3234471922 B1 B1 (2) + 24 13 -0.7964724747 -21.6731178778 A1 A1 (1) + 25 190 -0.7941556978 -21.6100751728 B2 B2 (3) + 26 14 -0.7108819174 -19.3440804077 A1 A1 (1) + 27 261 -0.6661825636 -18.1277491530 A2 A2 (4) + 28 191 -0.6619309050 -18.0120556398 B2 B2 (3) + 29 115 -0.6586132020 -17.9217763515 B1 B1 (2) + 30 15 -0.6502886794 -17.6952545768 A1 A1 (1) + 31 116 -0.6485544102 -17.6480627122 B1 B1 (2) + 32 192 -0.6284072264 -17.0998299696 B2 B2 (3) + 33 16 -0.6278380000 -17.0843405321 A1 A1 (1) + 34 262 -0.6193819835 -16.8542406251 A2 A2 (4) + 35 193 -0.6101939128 -16.6042205088 B2 B2 (3) + 36 17 -0.5982799417 -16.2800248735 A1 A1 (1) + 37 117 -0.5974259003 -16.2567852266 B1 B1 (2) + 38 118 -0.4300793956 -11.7030553274 B1 B1 (2) + 39 263 -0.4264032412 -11.6030220788 A2 A2 (4) + 40 18 -0.3526713075 -9.5966741638 A1 A1 (1) + 41 194 -0.3320556966 -9.0356948715 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0084969581 0.2312139847 A1 A1 (1) + 43 20 0.0769828184 2.0948089864 A1 A1 (1) + 44 195 0.1018544006 2.7715991448 B2 B2 (3) + 45 119 0.1028165624 2.7977808988 B1 B1 (2) + 46 264 0.1170219370 3.1843287932 A2 A2 (4) + 47 21 0.1212237362 3.2986655626 A1 A1 (1) + 48 120 0.1290091790 3.5105182325 B1 B1 (2) + 49 196 0.1315634020 3.5800221744 B2 B2 (3) + 50 22 0.1570817800 4.2744125421 A1 A1 (1) + 51 121 0.1731571881 4.7118466332 B1 B1 (2) + 52 197 0.1789129652 4.8684692923 B2 B2 (3) + 53 265 0.2237272671 6.0879284415 A2 A2 (4) + 54 23 0.2604817126 7.0880677516 A1 A1 (1) + 55 24 0.2745774444 7.4716321118 A1 A1 (1) + 56 198 0.2836575882 7.7187153869 B2 B2 (3) + 57 25 0.3537499711 9.6260260916 A1 A1 (1) + 58 26 0.3881407030 10.5618454820 A1 A1 (1) + 59 122 0.3925945654 10.6830412412 B1 B1 (2) + 60 266 0.4217052907 11.4751843469 A2 A2 (4) + 61 199 0.4218057460 11.4779178738 B2 B2 (3) + 62 123 0.4276334795 11.6364985666 B1 B1 (2) + 63 27 0.4296689533 11.6918866242 A1 A1 (1) + 64 124 0.4554915079 12.3945540581 B1 B1 (2) + 65 28 0.4687608874 12.7556322297 A1 A1 (1) + 66 267 0.4718844934 12.8406298704 A2 A2 (4) + 67 200 0.4821348573 13.1195564537 B2 B2 (3) + 68 29 0.5160093235 14.0413275395 A1 A1 (1) + 69 201 0.5310956554 14.4518475021 B2 B2 (3) + 70 125 0.5479789077 14.9112641528 B1 B1 (2) + 71 30 0.5692551380 15.4902198126 A1 A1 (1) + 72 126 0.5784224955 15.7396762921 B1 B1 (2) + 73 31 0.6017389946 16.3741504886 A1 A1 (1) + 74 268 0.6157674385 16.7558838532 A2 A2 (4) + 75 32 0.6559871438 17.8503176764 A1 A1 (1) + 76 202 0.6590006147 17.9323183870 B2 B2 (3) + 77 203 0.6925056300 18.8440362056 B2 B2 (3) + 78 127 0.7186434182 19.5552815804 B1 B1 (2) + 79 33 0.7202695767 19.5995316027 A1 A1 (1) + 80 128 0.7466892028 20.3184461772 B1 B1 (2) + 81 34 0.7701335620 20.9563996243 A1 A1 (1) + 82 204 0.7706783050 20.9712228368 B2 B2 (3) + 83 35 0.7897322874 21.4897080548 A1 A1 (1) + 84 205 0.8241035871 22.4249986695 B2 B2 (3) + 85 129 0.8311032888 22.6154702358 B1 B1 (2) + 86 269 0.8423827267 22.9223993445 A2 A2 (4) + 87 36 0.8465899834 23.0368846208 A1 A1 (1) + 88 270 0.8692106625 23.6524245917 A2 A2 (4) + 89 206 0.8850651121 24.0838460987 B2 B2 (3) + 90 130 0.8853766935 24.0923246614 B1 B1 (2) + 91 271 0.8887107880 24.1830499847 A2 A2 (4) + 92 37 0.8913596379 24.2551288531 A1 A1 (1) + 93 38 0.8998092895 24.4850555641 A1 A1 (1) + 94 207 0.9106965175 24.7813120985 B2 B2 (3) + 95 131 0.9386798873 25.5427783023 B1 B1 (2) + 96 208 0.9442871852 25.6953606352 B2 B2 (3) + 97 39 0.9732881778 26.4845177644 A1 A1 (1) + 98 132 0.9790900885 26.6423957820 B1 B1 (2) + 99 272 1.0058412677 27.3703323752 A2 A2 (4) + 100 133 1.0779891094 29.3335749560 B1 B1 (2) + 101 209 1.0938982347 29.7664842648 B2 B2 (3) + 102 40 1.1011231132 29.9630832031 A1 A1 (1) + 103 41 1.1184610606 30.4348727385 A1 A1 (1) + 104 273 1.1372879534 30.9471785353 A2 A2 (4) + 105 42 1.1552738620 31.4365999906 A1 A1 (1) + 106 210 1.1755859191 31.9893191630 B2 B2 (3) + 107 134 1.2025987881 32.7243767007 B1 B1 (2) + 108 211 1.2742332792 34.6736503005 B2 B2 (3) + 109 135 1.2768177423 34.7439771163 B1 B1 (2) + 110 43 1.2969793028 35.2926010715 A1 A1 (1) + 111 44 1.3467505113 36.6469445081 A1 A1 (1) + 112 212 1.4364830476 39.0886909562 B2 B2 (3) + 113 45 1.4499343710 39.4547200729 A1 A1 (1) + 114 274 1.4624527126 39.7953614665 A2 A2 (4) + 115 136 1.4806497904 40.2905291276 B1 B1 (2) + 116 46 1.5058806207 40.9770949233 A1 A1 (1) + 117 213 1.5069899284 41.0072807206 B2 B2 (3) + 118 137 1.5170821773 41.2819047765 B1 B1 (2) + 119 47 1.6670015358 45.3614179191 A1 A1 (1) + 120 138 1.6995748638 46.2477832356 B1 B1 (2) + 121 275 1.7545218463 47.7429666429 A2 A2 (4) + 122 214 1.7649232711 48.0260038017 B2 B2 (3) + 123 48 1.7954880212 48.8577129341 A1 A1 (1) + 124 276 1.8092126434 49.2311788904 A2 A2 (4) + 125 139 1.8140978301 49.3641115808 B1 B1 (2) + 126 49 1.8383079200 50.0229016184 A1 A1 (1) + 127 140 1.8603184272 50.6218379675 B1 B1 (2) + 128 277 1.8692025868 50.8635882426 A2 A2 (4) + 129 215 1.8707206184 50.9048959818 B2 B2 (3) + 130 216 1.9011103456 51.7318424985 B2 B2 (3) + 131 50 1.9136051570 52.0718436041 A1 A1 (1) + 132 51 2.0138355358 54.7992508693 A1 A1 (1) + 133 217 2.1565749322 58.6833873110 B2 B2 (3) + 134 141 2.1891365672 59.5694344449 B1 B1 (2) + 135 52 2.1976019196 59.7997883943 A1 A1 (1) + 136 218 2.2322925263 60.7437677949 B2 B2 (3) + 137 278 2.2636769342 61.5977809498 A2 A2 (4) + 138 142 2.2701644750 61.7743159112 B1 B1 (2) + 139 53 2.2773739284 61.9704951099 A1 A1 (1) + 140 279 2.3037577977 62.6884366942 A2 A2 (4) + 141 143 2.3277147928 63.3403396739 B1 B1 (2) + 142 54 2.3323586741 63.4667061065 A1 A1 (1) + 143 219 2.3375501703 63.6079738995 B2 B2 (3) + 144 144 2.3742086113 64.6055007931 B1 B1 (2) + 145 280 2.3957409335 65.1914250684 A2 A2 (4) + 146 55 2.3989187258 65.2778971930 A1 A1 (1) + 147 220 2.4014341107 65.3463442952 B2 B2 (3) + 148 56 2.4385619247 66.3566434769 A1 A1 (1) + 149 221 2.4677251025 67.1502138906 B2 B2 (3) + 150 145 2.4722729182 67.2739662477 B1 B1 (2) + 151 57 2.4950354693 67.8933667523 A1 A1 (1) + 152 281 2.4987764910 67.9951651266 A2 A2 (4) + 153 146 2.5074660559 68.2316202097 B1 B1 (2) + 154 58 2.5273924830 68.7738458582 A1 A1 (1) + 155 222 2.5293912134 68.8282340751 B2 B2 (3) + 156 59 2.6630939915 72.4664716317 A1 A1 (1) + 157 147 2.6739114480 72.7608295885 B1 B1 (2) + 158 282 2.7224579301 74.0818465275 A2 A2 (4) + 159 60 2.7423285883 74.6225546248 A1 A1 (1) + 160 223 2.7826991293 75.7210928938 B2 B2 (3) + 161 148 2.7927748447 75.9952670495 B1 B1 (2) + 162 61 2.8200393622 76.7371722878 A1 A1 (1) + 163 224 2.8297198570 77.0005919437 B2 B2 (3) + 164 283 2.8810335458 78.3969084021 A2 A2 (4) + 165 225 2.8852489818 78.5116162479 B2 B2 (3) + 166 62 2.8996188893 78.9026413094 A1 A1 (1) + 167 149 2.9107170883 79.2046386584 B1 B1 (2) + 168 63 2.9163186790 79.3570656909 A1 A1 (1) + 169 226 2.9293471301 79.7115878694 B2 B2 (3) + 170 284 2.9348142866 79.8603567609 A2 A2 (4) + 171 150 2.9406329144 80.0186896725 B1 B1 (2) + 172 227 3.0065900175 81.8134736926 B2 B2 (3) + 173 228 3.0939896925 84.1917397573 B2 B2 (3) + 174 64 3.1240397487 85.0094433592 A1 A1 (1) + 175 285 3.1301452061 85.1755813003 A2 A2 (4) + 176 151 3.1329579624 85.2521202917 B1 B1 (2) + 177 152 3.1409276125 85.4689854950 B1 B1 (2) + 178 65 3.1542210947 85.8307195360 A1 A1 (1) + 179 229 3.1673374278 86.1876331041 B2 B2 (3) + 180 153 3.1916330018 86.8487492847 B1 B1 (2) + 181 286 3.1953585430 86.9501264150 A2 A2 (4) + 182 66 3.2208236093 87.6430660961 A1 A1 (1) + 183 230 3.2500826368 88.4392447124 B2 B2 (3) + 184 154 3.2780799223 89.2010895826 B1 B1 (2) + 185 287 3.2816090168 89.2971211257 A2 A2 (4) + 186 67 3.2982711688 89.7505213320 A1 A1 (1) + 187 288 3.3217367912 90.3890533794 A2 A2 (4) + 188 68 3.3333708611 90.7056325155 A1 A1 (1) + 189 155 3.3568804120 91.3453599197 B1 B1 (2) + 190 156 3.3650240181 91.5669587074 B1 B1 (2) + 191 231 3.3654918171 91.5796881642 B2 B2 (3) + 192 289 3.3695355249 91.6897230493 A2 A2 (4) + 193 69 3.3698235956 91.6975618489 A1 A1 (1) + 194 70 3.4408342765 93.6298607124 A1 A1 (1) + 195 232 3.4530289580 93.9616948668 B2 B2 (3) + 196 290 3.5105995348 95.5282699058 A2 A2 (4) + 197 71 3.5474472954 96.5309484476 A1 A1 (1) + 198 157 3.5593637203 96.8552108526 B1 B1 (2) + 199 233 3.6032685653 98.0499224237 B2 B2 (3) + 200 72 3.6121460291 98.2914904933 A1 A1 (1) + 201 158 3.7298224911 101.4936298185 B1 B1 (2) + 202 234 3.7496380829 102.0328394850 B2 B2 (3) + 203 73 3.7922258266 103.1917109081 A1 A1 (1) + 204 159 3.8446394871 104.6179591179 B1 B1 (2) + 205 291 3.8737035839 105.4088333997 A2 A2 (4) + 206 235 3.8874185469 105.7820365148 B2 B2 (3) + 207 74 3.8954357978 106.0001970033 A1 A1 (1) + 208 160 3.9546089800 107.6103811509 B1 B1 (2) + 209 75 3.9782976300 108.2549820899 A1 A1 (1) + 210 76 4.0473791711 110.1347863895 A1 A1 (1) + 211 236 4.0686684546 110.7140972450 B2 B2 (3) + 212 237 4.0844497437 111.1435279546 B2 B2 (3) + 213 292 4.0995564418 111.5546021080 A2 A2 (4) + 214 161 4.1024213470 111.6325601408 B1 B1 (2) + 215 77 4.1083807716 111.7947243297 A1 A1 (1) + 216 162 4.5749708339 124.4912854040 B1 B1 (2) + 217 78 4.6169085968 125.6324699504 A1 A1 (1) + 218 238 4.6315376577 126.0305469353 B2 B2 (3) + 219 79 4.6366707063 126.1702242882 A1 A1 (1) + 220 293 4.6478787370 126.4752103085 A2 A2 (4) + 221 163 4.6687579854 127.0433635419 B1 B1 (2) + 222 239 4.6711484281 127.1084107942 B2 B2 (3) + 223 294 4.6809221459 127.3743671786 A2 A2 (4) + 224 80 4.8387728566 131.6697033873 A1 A1 (1) + 225 164 4.8697997049 132.5139868521 B1 B1 (2) + 226 81 4.9225856840 133.9503663664 A1 A1 (1) + 227 240 4.9635989606 135.0663943620 B2 B2 (3) + 228 82 5.0415357069 137.1871610446 A1 A1 (1) + 229 241 5.0943523371 138.6243746190 B2 B2 (3) + 230 83 5.1514108834 140.1770165992 A1 A1 (1) + 231 165 5.3237644970 144.8669968579 B1 B1 (2) + 232 166 5.5013190057 149.6985006688 B1 B1 (2) + 233 295 5.5090197515 149.9080486168 A2 A2 (4) + 234 242 5.5092018247 149.9130030808 B2 B2 (3) + 235 84 5.5098351912 149.9302378591 A1 A1 (1) + 236 167 5.5143651681 150.0535047964 B1 B1 (2) + 237 243 5.5382648857 150.7038491755 B2 B2 (3) + 238 85 5.5386472920 150.7142549810 A1 A1 (1) + 239 296 5.5389348125 150.7220788111 A2 A2 (4) + 240 168 5.5460227846 150.9149523361 B1 B1 (2) + 241 86 5.6551066709 153.8832757887 A1 A1 (1) + 242 297 5.7668138553 156.9229828120 A2 A2 (4) + 243 244 5.8546550523 159.3132633020 B2 B2 (3) + 244 169 5.9029937949 160.6286273598 B1 B1 (2) + 245 298 5.9062744760 160.7178992319 A2 A2 (4) + 246 87 5.9190280194 161.0649407903 A1 A1 (1) + 247 299 5.9270275188 161.2826182359 A2 A2 (4) + 248 245 5.9306079555 161.3800468734 B2 B2 (3) + 249 88 5.9375298530 161.5684012794 A1 A1 (1) + 250 170 5.9426177032 161.7068487216 B1 B1 (2) + 251 246 6.0385358018 164.3169128777 B2 B2 (3) + 252 89 6.3603051086 173.0727008504 A1 A1 (1) + 253 300 6.7299428482 183.1310551026 A2 A2 (4) + 254 90 6.7416450837 183.4494891191 A1 A1 (1) + 255 171 6.7419693365 183.4583124874 B1 B1 (2) + 256 247 6.7437719745 183.5073647610 B2 B2 (3) + 257 301 6.7449719569 183.5400179415 A2 A2 (4) + 258 172 6.7577773541 183.8884705148 B1 B1 (2) + 259 302 6.7692600463 184.2009304547 A2 A2 (4) + 260 173 6.7727173514 184.2950085078 B1 B1 (2) + 261 248 6.7784162010 184.4500820903 B2 B2 (3) + 262 91 6.7809008336 184.5176923792 A1 A1 (1) + 263 92 6.8038512602 185.1422052385 A1 A1 (1) + 264 249 6.8111551238 185.3409534719 B2 B2 (3) + 265 93 6.8258291120 185.7402529894 A1 A1 (1) + 266 174 6.8327133562 185.9275827984 B1 B1 (2) + 267 250 6.8697244380 186.9347055339 B2 B2 (3) + 268 94 6.9558873794 189.2793183676 A1 A1 (1) + 269 175 6.9598694338 189.3876755770 B1 B1 (2) + 270 303 6.9929307255 190.2873190621 A2 A2 (4) + 271 251 7.0133984660 190.8442745947 B2 B2 (3) + 272 95 7.0783040098 192.6104442332 A1 A1 (1) + 273 96 7.2607642972 197.5754410673 A1 A1 (1) + 274 176 7.2662518982 197.7247662822 B1 B1 (2) + 275 304 7.2689920032 197.7993283312 A2 A2 (4) + 276 252 7.2715017562 197.8676221819 B2 B2 (3) + 277 177 7.3000913935 198.6455857626 B1 B1 (2) + 278 305 7.3002169730 198.6490029568 A2 A2 (4) + 279 97 7.3012751990 198.6777987500 A1 A1 (1) + 280 253 7.3124582328 198.9821045699 B2 B2 (3) + 281 98 7.4620028937 203.0514216712 A1 A1 (1) + 282 178 7.4918992925 203.8649440419 B1 B1 (2) + 283 254 7.5107444009 204.3777455129 B2 B2 (3) + 284 99 7.5347238127 205.0302584794 A1 A1 (1) + 285 100 7.9735865047 216.9723194523 A1 A1 (1) + 286 101 8.0267541231 218.4190839023 A1 A1 (1) + 287 255 8.0482416536 219.0037893319 B2 B2 (3) + 288 179 8.2402283308 224.2280124125 B1 B1 (2) + 289 256 9.0167417320 245.3580162869 B2 B2 (3) + 290 306 9.0190776473 245.4215797746 A2 A2 (4) + 291 102 9.0261292333 245.6134631850 A1 A1 (1) + 292 180 9.0788848996 247.0490178485 B1 B1 (2) + 293 307 9.1586214088 249.2187585712 A2 A2 (4) + 294 181 9.1598106190 249.2511186257 B1 B1 (2) + 295 103 9.1972831063 250.2707968428 A1 A1 (1) + 296 257 9.2885665410 252.7547453839 B2 B2 (3) + 297 104 9.4332156056 256.6908465376 A1 A1 (1) + 298 182 9.6055082111 261.3791666840 B1 B1 (2) + 299 308 9.6663346759 263.0343389391 A2 A2 (4) + 300 105 9.7656449197 265.7367080571 A1 A1 (1) + 301 258 9.8009250134 266.6967282143 B2 B2 (3) + 302 259 10.0533843490 273.5664959894 B2 B2 (3) + 303 106 10.1769411243 276.9286467717 A1 A1 (1) + 304 183 10.2730739228 279.5445532087 B1 B1 (2) + 305 107 14.5278414639 395.3226640499 A1 A1 (1) + 306 108 14.5781851753 396.6925860820 A1 A1 (1) + 307 260 14.6130109405 397.6402433310 B2 B2 (3) + 308 184 14.9682007040 407.3054481637 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.80/ 3.27 seconds. +--executable xvscf finished with status 0 in 3.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24910894 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52920736 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102362660 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82492086 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3074028 1 155 2.2701645 2 + 2 -31.8789579 1 156 2.3277148 2 + 3 -27.3463978 1 157 2.3742086 2 + 4 -20.6768344 1 158 2.4722729 2 + 5 -20.6424148 1 159 2.5074661 2 + 6 -11.3936368 1 160 2.6739114 2 + 7 -11.3716107 1 161 2.7927748 2 + 8 -4.0801433 1 162 2.9107171 2 + 9 -2.6487475 1 163 2.9406329 2 + 10 -1.5226418 1 164 3.1329580 2 + 11 -1.4870977 1 165 3.1409276 2 + 12 -0.8438750 1 166 3.1916330 2 + 13 -0.7964725 1 167 3.2780799 2 + 14 -0.7108819 1 168 3.3568804 2 + 15 -0.6502887 1 169 3.3650240 2 + 16 -0.6278380 1 170 3.5593637 2 + 17 -0.5982799 1 171 3.7298225 2 + 18 -0.3526713 1 172 3.8446395 2 + 19 -27.3695570 2 173 3.9546090 2 + 20 -20.6768348 2 174 4.1024213 2 + 21 -11.3936379 2 175 4.5749708 2 + 22 -2.6741479 2 176 4.6687580 2 + 23 -1.5225319 2 177 4.8697997 2 + 24 -0.8203716 2 178 5.3237645 2 + 25 -0.6586132 2 179 5.5013190 2 + 26 -0.6485544 2 180 5.5143652 2 + 27 -0.5974259 2 181 5.5460228 2 + 28 -0.4300794 2 182 5.9029938 2 + 29 -27.3580038 3 183 5.9426177 2 + 30 -20.6424149 3 184 6.7419693 2 + 31 -11.3716114 3 185 6.7577774 2 + 32 -2.6670381 3 186 6.7727174 2 + 33 -1.4869625 3 187 6.8327134 2 + 34 -0.7941557 3 188 6.9598694 2 + 35 -0.6619309 3 189 7.2662519 2 + 36 -0.6284072 3 190 7.3000914 2 + 37 -0.6101939 3 191 7.4918993 2 + 38 -0.3320557 3 192 8.2402283 2 + 39 -0.6661826 4 193 9.0788849 2 + 40 -0.6193820 4 194 9.1598106 2 + 41 -0.4264032 4 195 9.6055082 2 + 42 0.0084970 1 196 10.2730739 2 + 43 0.0769828 1 197 14.9682007 2 + 44 0.1212237 1 198 0.1018544 3 + 45 0.1570818 1 199 0.1315634 3 + 46 0.2604817 1 200 0.1789130 3 + 47 0.2745774 1 201 0.2836576 3 + 48 0.3537500 1 202 0.4218057 3 + 49 0.3881407 1 203 0.4821349 3 + 50 0.4296690 1 204 0.5310957 3 + 51 0.4687609 1 205 0.6590006 3 + 52 0.5160093 1 206 0.6925056 3 + 53 0.5692551 1 207 0.7706783 3 + 54 0.6017390 1 208 0.8241036 3 + 55 0.6559871 1 209 0.8850651 3 + 56 0.7202696 1 210 0.9106965 3 + 57 0.7701336 1 211 0.9442872 3 + 58 0.7897323 1 212 1.0938982 3 + 59 0.8465900 1 213 1.1755859 3 + 60 0.8913596 1 214 1.2742333 3 + 61 0.8998093 1 215 1.4364830 3 + 62 0.9732882 1 216 1.5069899 3 + 63 1.1011231 1 217 1.7649233 3 + 64 1.1184611 1 218 1.8707206 3 + 65 1.1552739 1 219 1.9011103 3 + 66 1.2969793 1 220 2.1565749 3 + 67 1.3467505 1 221 2.2322925 3 + 68 1.4499344 1 222 2.3375502 3 + 69 1.5058806 1 223 2.4014341 3 + 70 1.6670015 1 224 2.4677251 3 + 71 1.7954880 1 225 2.5293912 3 + 72 1.8383079 1 226 2.7826991 3 + 73 1.9136052 1 227 2.8297199 3 + 74 2.0138355 1 228 2.8852490 3 + 75 2.1976019 1 229 2.9293471 3 + 76 2.2773739 1 230 3.0065900 3 + 77 2.3323587 1 231 3.0939897 3 + 78 2.3989187 1 232 3.1673374 3 + 79 2.4385619 1 233 3.2500826 3 + 80 2.4950355 1 234 3.3654918 3 + 81 2.5273925 1 235 3.4530290 3 + 82 2.6630940 1 236 3.6032686 3 + 83 2.7423286 1 237 3.7496381 3 + 84 2.8200394 1 238 3.8874185 3 + 85 2.8996189 1 239 4.0686685 3 + 86 2.9163187 1 240 4.0844497 3 + 87 3.1240397 1 241 4.6315377 3 + 88 3.1542211 1 242 4.6711484 3 + 89 3.2208236 1 243 4.9635990 3 + 90 3.2982712 1 244 5.0943523 3 + 91 3.3333709 1 245 5.5092018 3 + 92 3.3698236 1 246 5.5382649 3 + 93 3.4408343 1 247 5.8546551 3 + 94 3.5474473 1 248 5.9306080 3 + 95 3.6121460 1 249 6.0385358 3 + 96 3.7922258 1 250 6.7437720 3 + 97 3.8954358 1 251 6.7784162 3 + 98 3.9782976 1 252 6.8111551 3 + 99 4.0473792 1 253 6.8697244 3 + 100 4.1083808 1 254 7.0133985 3 + 101 4.6169086 1 255 7.2715018 3 + 102 4.6366707 1 256 7.3124582 3 + 103 4.8387729 1 257 7.5107444 3 + 104 4.9225857 1 258 8.0482417 3 + 105 5.0415357 1 259 9.0167417 3 + 106 5.1514109 1 260 9.2885665 3 + 107 5.5098352 1 261 9.8009250 3 + 108 5.5386473 1 262 10.0533843 3 + 109 5.6551067 1 263 14.6130109 3 + 110 5.9190280 1 264 0.1170219 4 + 111 5.9375299 1 265 0.2237273 4 + 112 6.3603051 1 266 0.4217053 4 + 113 6.7416451 1 267 0.4718845 4 + 114 6.7809008 1 268 0.6157674 4 + 115 6.8038513 1 269 0.8423827 4 + 116 6.8258291 1 270 0.8692107 4 + 117 6.9558874 1 271 0.8887108 4 + 118 7.0783040 1 272 1.0058413 4 + 119 7.2607643 1 273 1.1372880 4 + 120 7.3012752 1 274 1.4624527 4 + 121 7.4620029 1 275 1.7545218 4 + 122 7.5347238 1 276 1.8092126 4 + 123 7.9735865 1 277 1.8692026 4 + 124 8.0267541 1 278 2.2636769 4 + 125 9.0261292 1 279 2.3037578 4 + 126 9.1972831 1 280 2.3957409 4 + 127 9.4332156 1 281 2.4987765 4 + 128 9.7656449 1 282 2.7224579 4 + 129 10.1769411 1 283 2.8810335 4 + 130 14.5278415 1 284 2.9348143 4 + 131 14.5781852 1 285 3.1301452 4 + 132 0.1028166 2 286 3.1953585 4 + 133 0.1290092 2 287 3.2816090 4 + 134 0.1731572 2 288 3.3217368 4 + 135 0.3925946 2 289 3.3695355 4 + 136 0.4276335 2 290 3.5105995 4 + 137 0.4554915 2 291 3.8737036 4 + 138 0.5479789 2 292 4.0995564 4 + 139 0.5784225 2 293 4.6478787 4 + 140 0.7186434 2 294 4.6809221 4 + 141 0.7466892 2 295 5.5090198 4 + 142 0.8311033 2 296 5.5389348 4 + 143 0.8853767 2 297 5.7668139 4 + 144 0.9386799 2 298 5.9062745 4 + 145 0.9790901 2 299 5.9270275 4 + 146 1.0779891 2 300 6.7299428 4 + 147 1.2025988 2 301 6.7449720 4 + 148 1.2768177 2 302 6.7692600 4 + 149 1.4806498 2 303 6.9929307 4 + 150 1.5170822 2 304 7.2689920 4 + 151 1.6995749 2 305 7.3002170 4 + 152 1.8140978 2 306 9.0190776 4 + 153 1.8603184 2 307 9.1586214 4 + 154 2.1891366 2 308 9.6663347 4 +------------------------------------------------------------------------ + -261.30740282802719 -31.878957859864322 -27.346397828834579 -20.676834446445380 -20.642414835792415 -11.393636784397312 -11.371610682526752 -4.0801433025981417 -2.6487474779880027 -1.5226417629048077 -1.4870977479734926 -0.84387497190903638 -0.79647247474481941 -0.71088191744249829 -0.65028867943577418 -0.62783800003851042 -0.59827994167858678 -0.35267130754472426 -27.369557016418444 -20.676834805313948 -11.393637886934638 -2.6741479265992041 -1.5225319070570580 -0.82037163873775065 -0.65861320198402817 -0.64855441021638938 -0.59742590031531906 -0.43007939564573594 -27.358003813775102 -20.642414944876890 -11.371611385018765 -2.6670381472529794 -1.4869625030217806 -0.79415569782622297 -0.66193090498266727 -0.62840722642624580 -0.61019391277355062 -0.33205569664442447 -0.66618256361881267 -0.61938198353732643 -0.42640324118059297 8.4969581023165951E-003 7.6982818388159541E-002 0.12122373618654948 0.15708178004890586 0.26048171264988551 0.27457744437334053 0.35374997110871048 0.38814070298398390 0.42966895333243538 0.46876088739197452 0.51600932349120476 0.56925513800268890 0.60173899459383495 0.65598714383709200 0.72026957669252556 0.77013356198080540 0.78973228736245904 0.84658998339802283 0.89135963785911121 0.89980928952423533 0.97328817778404109 1.1011231131716195 1.1184610606208285 1.1552738619880667 1.2969793028411452 1.3467505113370855 1.4499343709569821 1.5058806206563065 1.6670015358011117 1.7954880211677162 1.8383079200025432 1.9136051570283072 2.0138355358044739 2.1976019195810261 2.2773739283636818 2.3323586740738902 2.3989187257926501 2.4385619246717924 2.4950354693217189 2.5273924830385401 2.6630939914546041 2.7423285882937440 2.8200393621952773 2.8996188892559203 2.9163186790007938 3.1240397487195652 3.1542210946900631 3.2208236092882765 3.2982711688228648 3.3333708610879067 3.3698235955522717 3.4408342764527990 3.5474472954415228 3.6121460290502321 3.7922258266420141 3.8954357977727807 3.9782976300230453 4.0473791710835121 4.1083807716168437 4.6169085968046515 4.6366707062810377 4.8387728566311523 4.9225856839880695 5.0415357068764362 5.1514108834017289 5.5098351912207173 5.5386472920382239 5.6551066708622528 5.9190280193667117 5.9375298530160618 6.3603051085730096 6.7416450836941459 6.7809008335518106 6.8038512602244268 6.8258291119946781 6.9558873793842597 7.0783040098266641 7.2607642971681638 7.3012751990419558 7.4620028936583092 7.5347238126606761 7.9735865046951471 8.0267541231410320 9.0261292332884988 9.1972831062604889 9.4332156055548371 9.7656449196571611 10.176941124268279 14.527841463947370 14.578185175327507 0.10281656237993728 0.12900917902389883 0.17315718807422065 0.39259456544953375 0.42763347954663250 0.45549150794493365 0.54797890771009772 0.57842249549380376 0.71864341819669753 0.74668920276825113 0.83110328877303019 0.88537669354122839 0.93867988726771967 0.97909008852540580 1.0779891093671721 1.2025987881475277 1.2768177422512350 1.4806497903967846 1.5170821773237786 1.6995748637914452 1.8140978301303716 1.8603184271590920 2.1891365671944119 2.2701644750347412 2.3277147928432327 2.3742086112778895 2.4722729182403214 2.5074660559032389 2.6739114479744495 2.7927748447165399 2.9107170882900721 2.9406329144049370 3.1329579624279997 3.1409276124869674 3.1916330018216561 3.2780799223391068 3.3568804120317886 3.3650240181250508 3.5593637202801460 3.7298224910704314 3.8446394870880791 3.9546089799657818 4.1024213469710968 4.5749708338604487 4.6687579853756436 4.8697997049331150 5.3237644969528777 5.5013190056625954 5.5143651680867825 5.5460227845715506 5.9029937948630407 5.9426177032055971 6.7419693365309303 6.7577773541191410 6.7727173513648529 6.8327133562214692 6.9598694337976887 7.2662518981750130 7.3000913934638643 7.4918992924819570 8.2402283307855022 9.0788848996368383 9.1598106190243929 9.6055082110985079 10.273073922756760 14.968200703963770 0.10185440056644392 0.13156340204323635 0.17891296523842148 0.28365758820138992 0.42180574596624515 0.48213485734613037 0.53109565543561443 0.65900061468298698 0.69250563003783583 0.77067830504995261 0.82410358708625808 0.88506511207567684 0.91069651749150760 0.94428718516290056 1.0938982346940815 1.1755859190533346 1.2742332791703002 1.4364830476119161 1.5069899283610726 1.7649232711078540 1.8707206184096823 1.9011103455513336 2.1565749322036623 2.2322925263296729 2.3375501702534662 2.4014341106660648 2.4677251025243732 2.5293912133508374 2.7826991292855041 2.8297198570085640 2.8852489817894194 2.9293471301194622 3.0065900174926945 3.0939896924662125 3.1673374277639281 3.2500826368275102 3.3654918170820980 3.4530289579774305 3.6032685653049112 3.7496380829005647 3.8874185468555282 4.0686684545765006 4.0844497437285794 4.6315376577029639 4.6711484280598716 4.9635989606466895 5.0943523370825226 5.5092018247317336 5.5382648857000518 5.8546550522682397 5.9306079555458382 6.0385358018115438 6.7437719745252735 6.7784162010040223 6.8111551238490255 6.8697244379678732 7.0133984659765680 7.2715017562069155 7.3124582328249872 7.5107444009230075 8.0482416535965857 9.0167417319515817 9.2885665410133598 9.8009250134009616 10.053384349045512 14.613010940524374 0.11702193697362773 0.22372726707989096 0.42170529069417734 0.47188449339784311 0.61576743845992921 0.84238272665187486 0.86921066246352696 0.88871078802770065 1.0058412677102899 1.1372879533691276 1.4624527125852991 1.7545218462819638 1.8092126433515858 1.8692025868331392 2.2636769341847645 2.3037577977105763 2.3957409334948654 2.4987764909648278 2.7224579301450169 2.8810335457659981 2.9348142866144684 3.1301452060792938 3.1953585430355402 3.2816090168233658 3.3217367912047941 3.3695355249498213 3.5105995348163792 3.8737035839075689 4.0995564418073460 4.6478787369730288 4.6809221459348294 5.5090197515214472 5.5389348125221662 5.7668138552646706 5.9062744759934880 5.9270275187827046 6.7299428482044545 6.7449719569014368 6.7692600463199586 6.9929307255305542 7.2689920032235351 7.3002169730472284 9.0190776472819358 9.1586214088346320 9.6663346759156870 + @CHECKOUT-I, Total execution time (CPU/WALL): 668.82/ 136.37 seconds. +--executable xvtran finished with status 0 in 136.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.42/ 33.98 seconds. +--executable xintprc finished with status 0 in 34.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.56/ 6.63 seconds. +--executable xfillfc finished with status 0 in 6.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00144 2.00140 2.00059 2.00014 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98045 1.98030 1.98020 1.98015 1.96119 1.96113 1.96046 + 1.96021 1.95056 1.93835 1.93806 1.93783 1.93752 1.93685 1.93424 + 1.93148 1.93140 1.93090 1.92828 1.91586 1.89701 1.88760 1.88300 + 1.87696 0.12807 0.11545 0.11309 0.10242 0.08066 0.07711 0.07341 + 0.07051 0.06342 0.02751 0.02649 0.02608 0.02570 0.02349 0.02345 + 0.01813 0.01718 0.01712 0.01466 0.01294 0.01258 0.01228 0.01211 + 0.01189 0.01130 0.00976 0.00976 0.00920 0.00919 0.00898 0.00893 + 0.00877 0.00855 0.00840 0.00826 0.00814 0.00804 0.00804 0.00802 + 0.00787 0.00754 0.00723 0.00701 0.00700 0.00691 0.00677 0.00670 + 0.00630 0.00623 0.00588 0.00555 0.00550 0.00510 0.00478 0.00454 + 0.00438 0.00425 0.00423 0.00412 0.00368 0.00317 0.00316 0.00299 + 0.00293 0.00292 0.00283 0.00278 0.00266 0.00259 0.00255 0.00248 + 0.00245 0.00238 0.00234 0.00224 0.00214 0.00207 0.00171 0.00171 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00115 0.00112 0.00111 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00058 0.00057 0.00056 0.00054 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00035 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00022 0.00022 0.00021 0.00021 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1115.33/ 170.55 seconds. +--executable xdens finished with status 0 in 170.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.18/ 57.93 seconds. +--executable xanti finished with status 0 in 58.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 904.97/ 29.50 seconds. +--executable xbcktrn finished with status 0 in 29.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2870965415 + C #2 y -2.0411422428 + C #2 z 1.4125988188 + C #3 x 2.7054118422 + C #3 z -0.1408181542 + O #4 y 2.6404341293 + O #4 z -1.7062056848 + O #5 x -3.3139073437 + O #5 z 0.1473284786 + + + FE#1 0.0000000000 0.0000000000 0.2870965415 + C #2 1 0.0000000000 -1.0205711214 0.7062994094 + C #2 2 0.0000000000 1.0205711214 0.7062994094 + C #3 1 1.3527059211 0.0000000000 -0.0704090771 + C #3 2 -1.3527059211 0.0000000000 -0.0704090771 + O #4 1 0.0000000000 1.3202170646 -0.8531028424 + O #4 2 0.0000000000 -1.3202170646 -0.8531028424 + O #5 1 -1.6569536719 0.0000000000 0.0736642393 + O #5 2 1.6569536719 0.0000000000 0.0736642393 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -38.5368193730 + C #2 y -22.3804050863 + C #2 z -1.1294260279 + C #3 x 11.8028674166 + C #3 z -5.4524894488 + O #4 y -93.6062817207 + O #4 z 54.0250271226 + O #5 x 109.1272481796 + O #5 z -8.9062922730 + + + FE#1 0.0000000000 0.0000000000 -38.5368193730 + C #2 1 0.0000000000 -11.1902025432 -0.5647130139 + C #2 2 0.0000000000 11.1902025432 -0.5647130139 + C #3 1 5.9014337083 0.0000000000 -2.7262447244 + C #3 2 -5.9014337083 0.0000000000 -2.7262447244 + O #4 1 0.0000000000 -46.8031408603 27.0125135613 + O #4 2 0.0000000000 46.8031408603 27.0125135613 + O #5 1 54.5636240898 0.0000000000 -4.4531461365 + O #5 2 -54.5636240898 0.0000000000 -4.4531461365 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2170504368 + C #2 y -0.7391906540 + C #2 z 0.5328477440 + C #3 x 1.0011031008 + C #3 z -0.0632467979 + O #4 y 1.1558979538 + O #4 z -0.7510390019 + O #5 x -1.4866210736 + O #5 z 0.0643876191 + + + FE#1 0.0000000000 0.0000000000 0.2170504368 + C #2 1 0.0000000000 -0.3695953270 0.2664238720 + C #2 2 0.0000000000 0.3695953270 0.2664238720 + C #3 1 0.5005515504 0.0000000000 -0.0316233990 + C #3 2 -0.5005515504 0.0000000000 -0.0316233990 + O #4 1 0.0000000000 0.5779489769 -0.3755195010 + O #4 2 0.0000000000 -0.5779489769 -0.3755195010 + O #5 1 -0.7433105368 0.0000000000 0.0321938095 + O #5 2 0.7433105368 0.0000000000 0.0321938095 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -1.98632308 -5.04873056 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.65 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.1035199852 + C #2 y 8.0496233328 + C #2 z 2.9365536597 + C #3 x -0.6214490968 + C #3 z 1.7650159090 + O #4 y 52.4705356530 + O #4 z -30.6355233912 + O #5 x -62.0037210816 + O #5 z 4.8304338373 + + + FE#1 0.0000000000 0.0000000000 21.1035199852 + C #2 1 0.0000000000 4.0248116664 1.4682768299 + C #2 2 0.0000000000 -4.0248116664 1.4682768299 + C #3 1 -0.3107245484 0.0000000000 0.8825079545 + C #3 2 0.3107245484 0.0000000000 0.8825079545 + O #4 1 0.0000000000 26.2352678265 -15.3177616956 + O #4 2 0.0000000000 -26.2352678265 -15.3177616956 + O #5 1 -31.0018605408 0.0000000000 2.4152169187 + O #5 2 31.0018605408 0.0000000000 2.4152169187 + + + Evaluation of 2e integral derivatives required 8062.39 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0018328100 + C #2 y 0.0010799652 + C #2 z -0.0006308954 + C #3 x 0.0018697347 + C #3 z 0.0018863925 + O #4 y -0.0027777544 + O #4 z 0.0017010189 + O #5 x 0.0020495185 + O #5 z -0.0011237059 + + + FE#1 0.0000000000 0.0000000000 -0.0018328100 + C #2 1 0.0000000000 0.0005399826 -0.0003154477 + C #2 2 0.0000000000 -0.0005399826 -0.0003154477 + C #3 1 0.0009348674 0.0000000000 0.0009431963 + C #3 2 -0.0009348674 0.0000000000 0.0009431963 + O #4 1 0.0000000000 -0.0013888772 0.0008505094 + O #4 2 0.0000000000 0.0013888772 0.0008505094 + O #5 1 0.0010247592 0.0000000000 -0.0005618530 + O #5 2 -0.0010247592 0.0000000000 -0.0005618530 + + + Molecular gradient norm 0.530E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.69018859 -1.75428471 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8066.98/ 407.71 seconds. +--executable xvdint finished with status 0 in 408.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 11. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 5.6638941282133867E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.001832810007779 + 0.000000000000000 0.000539982585664 -0.000315447712794 + 0.000000000000000 -0.000539982585664 -0.000315447712794 + 0.000934867351687 0.000000000000000 0.000943196257501 + -0.000934867351687 0.000000000000000 0.000943196257501 + 0.000000000000000 -0.001388877194363 0.000850509427644 + 0.000000000000000 0.001388877194363 0.000850509427644 + 0.001024759234781 0.000000000000000 -0.000561852968593 + -0.001024759234781 0.000000000000000 -0.000561852968593 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000026 + [RC1 ] 3.372152684989530 -0.000623271974321 + [AC1 ] 1.124037885516839 0.000172623204579 + [RC1 ] 3.372152684989530 -0.000623271974321 + [AC1 ] 1.124037885516839 0.000172623204579 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.462159001300436 0.000901720728303 + [AC2 ] 1.605354280530918 -0.003375375758950 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.462159001300436 0.000901720728303 + [AC2 ] 1.605354280530918 -0.003375375758950 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.545455233707738 0.001626394204514 + [AO1 ] 1.073411297779674 -0.000470156472359 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.545455233707738 0.001626394204514 + [AO1 ] 1.073411297779674 -0.000470156472359 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.628630148858810 0.001044686057089 + [AO2 ] 1.607499167923390 0.002948678602964 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.628630148858810 0.001044686057089 + [AO2 ] 1.607499167923390 0.002948678602964 + [D180 ] 3.141592653589793 0.000000000000000 + 10 -1 0 **** + Hessian from cycle 10 read. + BFGS update using last two gradients and previous step. + Optimization cycle 11. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.525571 -0.258683 -0.110871 0.246152 -0.785784 + AC1 -0.258683 1.205293 -0.072621 -0.006381 0.371384 + RC2 -0.110871 -0.072621 1.560325 -0.069484 -0.200409 + AC2 0.246152 -0.006381 -0.069484 1.653378 -0.343823 + RO1 -0.785784 0.371384 -0.200409 -0.343823 1.485831 + AO1 0.300861 -0.782518 0.097536 0.083681 -0.316997 + RO2 -0.266098 0.124627 -0.891400 -0.146886 -0.059642 + AO2 -0.301686 0.060697 -0.083305 -1.156930 0.147432 + + AO1 RO2 AO2 + RC1 0.300861 -0.266098 -0.301686 + AC1 -0.782518 0.124627 0.060697 + RC2 0.097536 -0.891400 -0.083305 + AC2 0.083681 -0.146886 -1.156930 + RO1 -0.316997 -0.059642 0.147432 + AO1 0.886139 -0.070947 -0.079994 + RO2 -0.070947 1.524990 -0.011492 + AO2 -0.079994 -0.011492 1.107204 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.256145 0.019819 0.396594 0.455982 0.516312 + AC1 -0.178869 -0.591270 0.079750 -0.088467 0.595565 + RC2 0.285228 -0.004174 0.430271 -0.469740 -0.004858 + AC2 0.509491 -0.158507 -0.316819 -0.015021 -0.147909 + RO1 0.261450 -0.020686 0.393472 0.581015 -0.341280 + AO1 -0.160815 -0.755232 0.128992 0.070903 -0.458003 + RO2 0.292107 -0.004335 0.447587 -0.469767 -0.089671 + AO2 0.617993 -0.232472 -0.423147 0.009276 0.150146 + + 6 7 8 + RC1 0.304857 0.030050 0.456478 + AC1 -0.396087 0.134850 -0.272858 + RC2 -0.269874 -0.642825 0.163583 + AC2 -0.486779 0.353729 0.480353 + RO1 -0.344404 -0.012711 -0.451188 + AO1 0.313338 -0.095075 0.255168 + RO2 0.284709 0.599825 -0.211539 + AO2 0.377541 -0.271243 -0.382423 + The eigenvalues of the Hessian matrix: + 0.05010 0.25000 0.49646 0.99541 1.36871 2.14160 + 2.42606 3.22041 + Gradients along Hessian eigenvectors: + 0.00138 0.00007 0.00145 -0.00032 0.00040 0.00261 + -0.00271 -0.00567 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01965. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0006232720 -0.0029014772 1.7844663438 1.7815648666 + AC1 0.0001726232 0.1945707384 64.4026268529 64.5971975913 + RC2 0.0009017207 -0.0035006473 1.8320956350 1.8285949877 + AC2 -0.0033753758 -0.4532264485 91.9800248977 91.5267984491 + RO1 0.0016263942 -0.0031588571 2.9345285193 2.9313696622 + AO1 -0.0004701565 0.1772942960 61.5019370444 61.6792313404 + RO2 0.0010446861 -0.0035609129 2.9785427887 2.9749818759 + AO2 0.0029486786 -0.6966030909 92.1029178928 91.4063148019 +-------------------------------------------------------------------------- + Minimum force: 0.000172623 / RMS force: 0.001777527 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264091225 0.0403001493 0.0510327274 + Rotational constants (in MHz): + 791.7256861505 1208.1682511795 1529.9228917134 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.66763975 + X 0 -0.00000000 0.00000000 1.69451840 + C 6 -0.00000000 -3.04116091 0.77659191 + C 6 0.00000000 3.04116091 0.77659191 + C 6 3.45431692 -0.00000000 -0.75971101 + C 6 -3.45431692 0.00000000 -0.75971101 + O 8 -0.00000000 -4.87643958 1.96033297 + O 8 0.00000000 4.87643958 1.96033297 + O 8 5.62020763 -0.00000000 -0.80561447 + O 8 -5.62020763 0.00000000 -0.80561447 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78156 1.68102 0.00000 + C [ 4] 1.78156 1.68102 3.21863 0.00000 + C [ 5] 1.82859 2.24233 2.56753 2.56753 0.00000 + C [ 6] 1.82859 2.24233 2.56753 2.56753 3.65589 + O [ 7] 2.93137 2.58433 1.15568 4.23638 3.47451 + O [ 8] 2.93137 2.58433 4.23638 1.15568 3.47451 + O [ 9] 2.97498 3.25508 3.48369 3.48369 1.14640 + O [10] 2.97498 3.25508 3.48369 3.48369 4.80209 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47451 0.00000 + O [ 8] 3.47451 5.16100 0.00000 + O [ 9] 4.80209 4.20078 4.20078 0.00000 + O [10] 1.14640 4.20078 4.20078 5.94817 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510327274 0.0403001493 0.0264091225 + Rotational constants (in MHz): + 1529.9228917134 1208.1682511795 791.7256861505 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.54/ 0.09 seconds. +--executable xjoda finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.667639754191354 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 586.6186627905 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.66/ 0.12 SECONDS. + @TWOEL-I, 24930981 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102470216 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52965764 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82586039 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 262953000. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3517.25/ 150.22 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3519.72/ 150.37 seconds. +--executable xvmol finished with status 0 in 150.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.70/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + 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-1713.328781895911106 0.1241061476D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999844 + E(SCF)= -1713.328781895902921 0.9818712510D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3081365875 -7110.5558902229 A1 A1 (1) + 2 2 -31.8799242109 -867.4968404669 A1 A1 (1) + 3 109 -27.3704532895 -744.7878982919 B1 B1 (2) + 4 185 -27.3590280562 -744.4770018873 B2 B2 (3) + 5 3 -27.3472859973 -744.1574842226 A1 A1 (1) + 6 110 -20.6765983824 -562.6388459907 E B1 (2) + 7 4 -20.6765980144 -562.6388359771 E A1 (1) + 8 186 -20.6421975318 -561.7027512553 E B2 (3) + 9 5 -20.6421974167 -561.7027481253 E A1 (1) + 10 111 -11.3935438398 -310.0340897096 E B1 (2) + 11 6 -11.3935427049 -310.0340588266 E A1 (1) + 12 187 -11.3714895656 -309.4339623981 E B2 (3) + 13 7 -11.3714888674 -309.4339434009 E A1 (1) + 14 8 -4.0810887288 -111.0520700876 A1 A1 (1) + 15 112 -2.6751593608 -72.7947870236 B1 B1 (2) + 16 188 -2.6681194446 -72.6032211631 B2 B2 (3) + 17 9 -2.6495304442 -72.0973887463 A1 A1 (1) + 18 10 -1.5225465430 -41.4305977267 A1 A1 (1) + 19 113 -1.5224335059 -41.4275218302 B1 B1 (2) + 20 11 -1.4871193054 -40.4665735805 A1 A1 (1) + 21 189 -1.4869839992 -40.4628917127 B2 B2 (3) + 22 12 -0.8444873166 -22.9796681478 A1 A1 (1) + 23 114 -0.8202946899 -22.3213533092 B1 B1 (2) + 24 13 -0.7963700214 -21.6703299808 A1 A1 (1) + 25 190 -0.7941840374 -21.6108463322 B2 B2 (3) + 26 14 -0.7114554365 -19.3596866536 A1 A1 (1) + 27 261 -0.6665617962 -18.1380685951 A2 A2 (4) + 28 191 -0.6622314706 -18.0202344449 B2 B2 (3) + 29 115 -0.6591656439 -17.9368090598 B1 B1 (2) + 30 15 -0.6503776015 -17.6976742699 A1 A1 (1) + 31 116 -0.6485507948 -17.6479643324 B1 B1 (2) + 32 192 -0.6286175031 -17.1055518880 B2 B2 (3) + 33 16 -0.6278912174 -17.0857886511 A1 A1 (1) + 34 262 -0.6192515228 -16.8506906090 A2 A2 (4) + 35 193 -0.6100774206 -16.6010505948 B2 B2 (3) + 36 17 -0.5986141991 -16.2891204807 A1 A1 (1) + 37 117 -0.5969434757 -16.2436577863 B1 B1 (2) + 38 118 -0.4308469959 -11.7239427923 B1 B1 (2) + 39 263 -0.4266315167 -11.6092337712 A2 A2 (4) + 40 18 -0.3518647334 -9.5747261651 A1 A1 (1) + 41 194 -0.3342798385 -9.0962168475 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082527401 0.2245684750 A1 A1 (1) + 43 20 0.0774421582 2.1073082591 A1 A1 (1) + 44 195 0.1017140652 2.7677804245 B2 B2 (3) + 45 119 0.1027716409 2.7965585225 B1 B1 (2) + 46 264 0.1174339969 3.1955415138 A2 A2 (4) + 47 21 0.1210650885 3.2943485392 A1 A1 (1) + 48 120 0.1286000424 3.4993850589 B1 B1 (2) + 49 196 0.1314956088 3.5781774256 B2 B2 (3) + 50 22 0.1575958850 4.2884020494 A1 A1 (1) + 51 121 0.1740991811 4.7374795664 B1 B1 (2) + 52 197 0.1789234133 4.8687535991 B2 B2 (3) + 53 265 0.2251970976 6.1279245646 A2 A2 (4) + 54 23 0.2610631336 7.1038890187 A1 A1 (1) + 55 24 0.2736517842 7.4464436187 A1 A1 (1) + 56 198 0.2843374352 7.7372149632 B2 B2 (3) + 57 25 0.3534579638 9.6180801699 A1 A1 (1) + 58 26 0.3881672425 10.5625676588 A1 A1 (1) + 59 122 0.3935499738 10.7090392230 B1 B1 (2) + 60 199 0.4218808653 11.4799619738 B2 B2 (3) + 61 266 0.4223856448 11.4936977244 A2 A2 (4) + 62 123 0.4265921882 11.6081635894 B1 B1 (2) + 63 27 0.4294417982 11.6857054188 A1 A1 (1) + 64 124 0.4559614525 12.4073419006 B1 B1 (2) + 65 28 0.4688931506 12.7592312957 A1 A1 (1) + 66 267 0.4703741422 12.7995311238 A2 A2 (4) + 67 200 0.4816492087 13.1063412832 B2 B2 (3) + 68 29 0.5157560034 14.0344343502 A1 A1 (1) + 69 201 0.5307346264 14.4420234020 B2 B2 (3) + 70 125 0.5453743103 14.8403894535 B1 B1 (2) + 71 30 0.5696781349 15.5017301428 A1 A1 (1) + 72 126 0.5792938922 15.7633882022 B1 B1 (2) + 73 31 0.6018913649 16.3782966964 A1 A1 (1) + 74 268 0.6156140987 16.7517112669 A2 A2 (4) + 75 32 0.6576349615 17.8951570760 A1 A1 (1) + 76 202 0.6599101240 17.9570673933 B2 B2 (3) + 77 203 0.6920967868 18.8329110152 B2 B2 (3) + 78 127 0.7194366611 19.5768668167 B1 B1 (2) + 79 33 0.7209014099 19.6167246586 A1 A1 (1) + 80 128 0.7474284400 20.3385618448 B1 B1 (2) + 81 34 0.7719002468 21.0044735609 A1 A1 (1) + 82 204 0.7721916805 21.0124038777 B2 B2 (3) + 83 35 0.7901414827 21.5008428259 A1 A1 (1) + 84 205 0.8231997406 22.4004037556 B2 B2 (3) + 85 129 0.8329050837 22.6644995685 B1 B1 (2) + 86 269 0.8415112010 22.8986839271 A2 A2 (4) + 87 36 0.8463003380 23.0290029682 A1 A1 (1) + 88 270 0.8707153479 23.6933691646 A2 A2 (4) + 89 206 0.8845779809 24.0705905858 B2 B2 (3) + 90 130 0.8861240222 24.1126605083 B1 B1 (2) + 91 271 0.8895806290 24.2067195613 A2 A2 (4) + 92 37 0.8919837446 24.2721116609 A1 A1 (1) + 93 38 0.8994224428 24.4745289303 A1 A1 (1) + 94 207 0.9100848958 24.7646690275 B2 B2 (3) + 95 131 0.9402246861 25.5848144147 B1 B1 (2) + 96 208 0.9465332919 25.7564803071 B2 B2 (3) + 97 39 0.9747694602 26.5248255080 A1 A1 (1) + 98 132 0.9772523895 26.5923894490 B1 B1 (2) + 99 272 1.0078810058 27.4258364701 A2 A2 (4) + 100 133 1.0819962802 29.4426156175 B1 B1 (2) + 101 209 1.0959843178 29.8232494727 B2 B2 (3) + 102 40 1.0968831971 29.8477092214 A1 A1 (1) + 103 41 1.1183570446 30.4320423185 A1 A1 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1.8161717794 49.4205466084 B1 B1 (2) + 126 49 1.8390696847 50.0436302901 A1 A1 (1) + 127 140 1.8609361543 50.6386471782 B1 B1 (2) + 128 277 1.8691414750 50.8619253049 A2 A2 (4) + 129 215 1.8722216847 50.9457420729 B2 B2 (3) + 130 216 1.9057193066 51.8572587043 B2 B2 (3) + 131 50 1.9160723183 52.1389784749 A1 A1 (1) + 132 51 2.0158418626 54.8538457977 A1 A1 (1) + 133 217 2.1570545165 58.6964374645 B2 B2 (3) + 134 141 2.1914333311 59.6319325684 B1 B1 (2) + 135 52 2.1981691042 59.8152222732 A1 A1 (1) + 136 218 2.2333678456 60.7730287192 B2 B2 (3) + 137 278 2.2624044587 61.5631551326 A2 A2 (4) + 138 142 2.2704837442 61.7830036672 B1 B1 (2) + 139 53 2.2798752299 62.0385589845 A1 A1 (1) + 140 279 2.3036567680 62.6856875373 A2 A2 (4) + 141 143 2.3264986081 63.3072456046 B1 B1 (2) + 142 54 2.3325912562 63.4730349878 A1 A1 (1) + 143 219 2.3374445035 63.6050985607 B2 B2 (3) + 144 144 2.3738767644 64.5964707809 B1 B1 (2) + 145 280 2.3956700506 65.1894962455 A2 A2 (4) + 146 55 2.3990641884 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(2) + 168 63 2.9181058276 79.4056964761 A1 A1 (1) + 169 226 2.9293837611 79.7125846497 B2 B2 (3) + 170 284 2.9356672595 79.8835673320 A2 A2 (4) + 171 150 2.9428356309 80.0786286345 B1 B1 (2) + 172 227 3.0060237021 81.7980634683 B2 B2 (3) + 173 228 3.0944701274 84.2048130578 B2 B2 (3) + 174 64 3.1254275404 85.0472070903 A1 A1 (1) + 175 285 3.1301583704 85.1759395197 A2 A2 (4) + 176 151 3.1341337310 85.2841145819 B1 B1 (2) + 177 152 3.1381068380 85.3922283200 B1 B1 (2) + 178 65 3.1547802591 85.8459351719 A1 A1 (1) + 179 229 3.1709260098 86.2852833862 B2 B2 (3) + 180 153 3.1939541315 86.9119104345 B1 B1 (2) + 181 286 3.1978633966 87.0182869446 A2 A2 (4) + 182 66 3.2226560749 87.6929300210 A1 A1 (1) + 183 230 3.2501918436 88.4422163801 B2 B2 (3) + 184 154 3.2800987008 89.2560233366 B1 B1 (2) + 185 287 3.2818595739 89.3039391297 A2 A2 (4) + 186 67 3.2979478756 89.7417240757 A1 A1 (1) + 187 288 3.3251394255 90.4816437644 A2 A2 (4) + 188 68 3.3347933342 90.7443399770 A1 A1 (1) + 189 155 3.3573689018 91.3586524030 B1 B1 (2) + 190 231 3.3682606968 91.6550332115 B2 B2 (3) + 191 156 3.3683563592 91.6576363179 B1 B1 (2) + 192 289 3.3714545330 91.7419419135 A2 A2 (4) + 193 69 3.3775032859 91.9065368471 A1 A1 (1) + 194 70 3.4418948155 93.6587194459 A1 A1 (1) + 195 232 3.4546951388 94.0070339518 B2 B2 (3) + 196 290 3.5135615084 95.6088693048 A2 A2 (4) + 197 71 3.5512656523 96.6348512190 A1 A1 (1) + 198 157 3.5625599304 96.9421841528 B1 B1 (2) + 199 233 3.6099978891 98.2330366324 B2 B2 (3) + 200 72 3.6123872591 98.2980546966 A1 A1 (1) + 201 158 3.7349085549 101.6320286516 B1 B1 (2) + 202 234 3.7491938291 102.0207507256 B2 B2 (3) + 203 73 3.7940654798 103.2417704145 A1 A1 (1) + 204 159 3.8419854071 104.5457379307 B1 B1 (2) + 205 291 3.8775610793 105.5138011855 A2 A2 (4) + 206 235 3.8910056272 105.8796459340 B2 B2 (3) + 207 74 3.8993458970 106.1065962131 A1 A1 (1) + 208 160 3.9568725327 107.6719755528 B1 B1 (2) + 209 75 3.9825730154 108.3713212417 A1 A1 (1) + 210 76 4.0526210852 110.2774261249 A1 A1 (1) + 211 236 4.0739315688 110.8573138637 B2 B2 (3) + 212 237 4.0884467391 111.2522917272 B2 B2 (3) + 213 292 4.1041002649 111.6782458201 A2 A2 (4) + 214 161 4.1063221186 111.7387055337 B1 B1 (2) + 215 77 4.1139093310 111.9451640796 A1 A1 (1) + 216 162 4.5742926046 124.4728298471 B1 B1 (2) + 217 78 4.6205919403 125.7326988232 A1 A1 (1) + 218 238 4.6317158838 126.0353967129 B2 B2 (3) + 219 79 4.6360341194 126.1529018775 A1 A1 (1) + 220 293 4.6486437569 126.4960275592 A2 A2 (4) + 221 163 4.6701899334 127.0823288273 B1 B1 (2) + 222 239 4.6726261823 127.1486225318 B2 B2 (3) + 223 294 4.6821069880 127.4066083711 A2 A2 (4) + 224 80 4.8455631162 131.8544757438 A1 A1 (1) + 225 164 4.8743676081 132.6382858178 B1 B1 (2) + 226 81 4.9258373636 134.0388490673 A1 A1 (1) + 227 240 4.9706273418 135.2576463371 B2 B2 (3) + 228 82 5.0432612335 137.2341150119 A1 A1 (1) + 229 241 5.1018941761 138.8295984930 B2 B2 (3) + 230 83 5.1547607781 140.2681718693 A1 A1 (1) + 231 165 5.3382848979 145.2621170552 B1 B1 (2) + 232 166 5.5002121716 149.6683821835 B1 B1 (2) + 233 295 5.5092250557 149.9136352264 A2 A2 (4) + 234 242 5.5094057221 149.9185514098 B2 B2 (3) + 235 84 5.5100272736 149.9354646877 A1 A1 (1) + 236 167 5.5143816243 150.0539525916 B1 B1 (2) + 237 243 5.5384408102 150.7086363243 B2 B2 (3) + 238 85 5.5388593129 150.7200243623 A1 A1 (1) + 239 296 5.5391089160 150.7268164078 A2 A2 (4) + 240 168 5.5462019128 150.9198266635 B1 B1 (2) + 241 86 5.6623680642 154.0808683474 A1 A1 (1) + 242 297 5.7660943059 156.9034028776 A2 A2 (4) + 243 244 5.8562729496 159.3572885277 B2 B2 (3) + 244 169 5.9034419560 160.6408224455 B1 B1 (2) + 245 298 5.9071336820 160.7412794170 A2 A2 (4) + 246 87 5.9197645756 161.0849835045 A1 A1 (1) + 247 299 5.9273061861 161.2902011586 A2 A2 (4) + 248 245 5.9320029490 161.4180065760 B2 B2 (3) + 249 88 5.9389363198 161.6066731875 A1 A1 (1) + 250 170 5.9432503699 161.7240644589 B1 B1 (2) + 251 246 6.0423077895 164.4195538796 B2 B2 (3) + 252 89 6.3632315280 173.1523327724 A1 A1 (1) + 253 300 6.7316412654 183.1772713848 A2 A2 (4) + 254 90 6.7419001876 183.4564308499 A1 A1 (1) + 255 171 6.7422526515 183.4660218786 B1 B1 (2) + 256 247 6.7441442337 183.5174944478 B2 B2 (3) + 257 301 6.7452543134 183.5477012535 A2 A2 (4) + 258 172 6.7598607141 183.9451616209 B1 B1 (2) + 259 302 6.7696775553 184.2122914509 A2 A2 (4) + 260 173 6.7729986335 184.3026625846 B1 B1 (2) + 261 248 6.7789712824 184.4651866236 B2 B2 (3) + 262 91 6.7820223110 184.5482093329 A1 A1 (1) + 263 92 6.8057781108 185.1946375074 A1 A1 (1) + 264 249 6.8134408071 185.4031500759 B2 B2 (3) + 265 93 6.8296797518 185.8450342252 A1 A1 (1) + 266 174 6.8337231752 185.9550613697 B1 B1 (2) + 267 250 6.8724210947 187.0080852953 B2 B2 (3) + 268 94 6.9587035565 189.3559504439 A1 A1 (1) + 269 175 6.9621117509 189.4486921270 B1 B1 (2) + 270 303 6.9924978623 190.2755402559 A2 A2 (4) + 271 251 7.0145000859 190.8742511958 B2 B2 (3) + 272 95 7.0801988185 192.6620045986 A1 A1 (1) + 273 96 7.2614988098 197.5954281717 A1 A1 (1) + 274 176 7.2669426045 197.7435613576 B1 B1 (2) + 275 304 7.2696557579 197.8173900140 A2 A2 (4) + 276 252 7.2721267692 197.8846296514 B2 B2 (3) + 277 305 7.3005874616 198.6590844638 A2 A2 (4) + 278 177 7.3009762169 198.6696630319 B1 B1 (2) + 279 97 7.3020271426 198.6982601753 A1 A1 (1) + 280 253 7.3135279283 199.0112124647 B2 B2 (3) + 281 98 7.4626415166 203.0687994840 A1 A1 (1) + 282 178 7.4934280951 203.9065448768 B1 B1 (2) + 283 254 7.5118918205 204.4089683875 B2 B2 (3) + 284 99 7.5358225379 205.0601563122 A1 A1 (1) + 285 100 7.9784409173 217.1044147354 A1 A1 (1) + 286 101 8.0308115037 218.5294908417 A1 A1 (1) + 287 255 8.0584903538 219.2826706423 B2 B2 (3) + 288 179 8.2457810261 224.3791089330 B1 B1 (2) + 289 256 9.0158693697 245.3342781029 B2 B2 (3) + 290 306 9.0194441965 245.4315540863 A2 A2 (4) + 291 102 9.0263262448 245.6188241418 A1 A1 (1) + 292 180 9.0798533783 247.0753714923 B1 B1 (2) + 293 181 9.1614605976 249.2960168246 B1 B1 (2) + 294 307 9.1629161562 249.3356245895 A2 A2 (4) + 295 103 9.2002661865 250.3519705830 A1 A1 (1) + 296 257 9.2917842660 252.8423041326 B2 B2 (3) + 297 104 9.4410421555 256.9038177883 A1 A1 (1) + 298 182 9.6086912844 261.4657825123 B1 B1 (2) + 299 308 9.6684488296 263.0918679857 A2 A2 (4) + 300 105 9.7654045479 265.7301672083 A1 A1 (1) + 301 258 9.8020002975 266.7259881810 B2 B2 (3) + 302 259 10.0609025554 273.7710767844 B2 B2 (3) + 303 106 10.1803824206 277.0222892067 A1 A1 (1) + 304 183 10.2800011535 279.7330527411 B1 B1 (2) + 305 107 14.5276984138 395.3187714586 A1 A1 (1) + 306 108 14.5922203933 397.0745037796 A1 A1 (1) + 307 260 14.6318499555 398.1528789893 B2 B2 (3) + 308 184 14.9801690784 407.6311241889 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1860.69/ 536.57 seconds. +--executable xvscf finished with status 0 in 536.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24930981 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52965764 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102470216 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82586039 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225465 1 147 3.1341337 2 + 2 -1.4871193 1 148 3.1381068 2 + 3 -0.8444873 1 149 3.1939541 2 + 4 -0.7963700 1 150 3.2800987 2 + 5 -0.7114554 1 151 3.3573689 2 + 6 -0.6503776 1 152 3.3683564 2 + 7 -0.6278912 1 153 3.5625599 2 + 8 -0.5986142 1 154 3.7349086 2 + 9 -0.3518647 1 155 3.8419854 2 + 10 -1.5224335 2 156 3.9568725 2 + 11 -0.8202947 2 157 4.1063221 2 + 12 -0.6591656 2 158 4.5742926 2 + 13 -0.6485508 2 159 4.6701899 2 + 14 -0.5969435 2 160 4.8743676 2 + 15 -0.4308470 2 161 5.3382849 2 + 16 -1.4869840 3 162 5.5002122 2 + 17 -0.7941840 3 163 5.5143816 2 + 18 -0.6622315 3 164 5.5462019 2 + 19 -0.6286175 3 165 5.9034420 2 + 20 -0.6100774 3 166 5.9432504 2 + 21 -0.3342798 3 167 6.7422527 2 + 22 -0.6665618 4 168 6.7598607 2 + 23 -0.6192515 4 169 6.7729986 2 + 24 -0.4266315 4 170 6.8337232 2 + 25 0.0082527 1 171 6.9621118 2 + 26 0.0774422 1 172 7.2669426 2 + 27 0.1210651 1 173 7.3009762 2 + 28 0.1575959 1 174 7.4934281 2 + 29 0.2610631 1 175 8.2457810 2 + 30 0.2736518 1 176 9.0798534 2 + 31 0.3534580 1 177 9.1614606 2 + 32 0.3881672 1 178 9.6086913 2 + 33 0.4294418 1 179 10.2800012 2 + 34 0.4688932 1 180 14.9801691 2 + 35 0.5157560 1 181 0.1017141 3 + 36 0.5696781 1 182 0.1314956 3 + 37 0.6018914 1 183 0.1789234 3 + 38 0.6576350 1 184 0.2843374 3 + 39 0.7209014 1 185 0.4218809 3 + 40 0.7719002 1 186 0.4816492 3 + 41 0.7901415 1 187 0.5307346 3 + 42 0.8463003 1 188 0.6599101 3 + 43 0.8919837 1 189 0.6920968 3 + 44 0.8994224 1 190 0.7721917 3 + 45 0.9747695 1 191 0.8231997 3 + 46 1.0968832 1 192 0.8845780 3 + 47 1.1183570 1 193 0.9100849 3 + 48 1.1571295 1 194 0.9465333 3 + 49 1.3015762 1 195 1.0959843 3 + 50 1.3456612 1 196 1.1755265 3 + 51 1.4525690 1 197 1.2757220 3 + 52 1.5075439 1 198 1.4375766 3 + 53 1.6674346 1 199 1.5078839 3 + 54 1.7978686 1 200 1.7650138 3 + 55 1.8390697 1 201 1.8722217 3 + 56 1.9160723 1 202 1.9057193 3 + 57 2.0158419 1 203 2.1570545 3 + 58 2.1981691 1 204 2.2333678 3 + 59 2.2798752 1 205 2.3374445 3 + 60 2.3325913 1 206 2.4010974 3 + 61 2.3990642 1 207 2.4670558 3 + 62 2.4396467 1 208 2.5290018 3 + 63 2.4966851 1 209 2.7823615 3 + 64 2.5286465 1 210 2.8294216 3 + 65 2.6596769 1 211 2.8846062 3 + 66 2.7418956 1 212 2.9293838 3 + 67 2.8222596 1 213 3.0060237 3 + 68 2.8993289 1 214 3.0944701 3 + 69 2.9181058 1 215 3.1709260 3 + 70 3.1254275 1 216 3.2501918 3 + 71 3.1547803 1 217 3.3682607 3 + 72 3.2226561 1 218 3.4546951 3 + 73 3.2979479 1 219 3.6099979 3 + 74 3.3347933 1 220 3.7491938 3 + 75 3.3775033 1 221 3.8910056 3 + 76 3.4418948 1 222 4.0739316 3 + 77 3.5512657 1 223 4.0884467 3 + 78 3.6123873 1 224 4.6317159 3 + 79 3.7940655 1 225 4.6726262 3 + 80 3.8993459 1 226 4.9706273 3 + 81 3.9825730 1 227 5.1018942 3 + 82 4.0526211 1 228 5.5094057 3 + 83 4.1139093 1 229 5.5384408 3 + 84 4.6205919 1 230 5.8562729 3 + 85 4.6360341 1 231 5.9320029 3 + 86 4.8455631 1 232 6.0423078 3 + 87 4.9258374 1 233 6.7441442 3 + 88 5.0432612 1 234 6.7789713 3 + 89 5.1547608 1 235 6.8134408 3 + 90 5.5100273 1 236 6.8724211 3 + 91 5.5388593 1 237 7.0145001 3 + 92 5.6623681 1 238 7.2721268 3 + 93 5.9197646 1 239 7.3135279 3 + 94 5.9389363 1 240 7.5118918 3 + 95 6.3632315 1 241 8.0584904 3 + 96 6.7419002 1 242 9.0158694 3 + 97 6.7820223 1 243 9.2917843 3 + 98 6.8057781 1 244 9.8020003 3 + 99 6.8296798 1 245 10.0609026 3 + 100 6.9587036 1 246 14.6318500 3 + 101 7.0801988 1 247 0.1174340 4 + 102 7.2614988 1 248 0.2251971 4 + 103 7.3020271 1 249 0.4223856 4 + 104 7.4626415 1 250 0.4703741 4 + 105 7.5358225 1 251 0.6156141 4 + 106 7.9784409 1 252 0.8415112 4 + 107 8.0308115 1 253 0.8707153 4 + 108 9.0263262 1 254 0.8895806 4 + 109 9.2002662 1 255 1.0078810 4 + 110 9.4410422 1 256 1.1375050 4 + 111 9.7654045 1 257 1.4647485 4 + 112 10.1803824 1 258 1.7543577 4 + 113 14.5276984 1 259 1.8116675 4 + 114 14.5922204 1 260 1.8691415 4 + 115 0.1027716 2 261 2.2624045 4 + 116 0.1286000 2 262 2.3036568 4 + 117 0.1740992 2 263 2.3956701 4 + 118 0.3935500 2 264 2.5011986 4 + 119 0.4265922 2 265 2.7194617 4 + 120 0.4559615 2 266 2.8811168 4 + 121 0.5453743 2 267 2.9356673 4 + 122 0.5792939 2 268 3.1301584 4 + 123 0.7194367 2 269 3.1978634 4 + 124 0.7474284 2 270 3.2818596 4 + 125 0.8329051 2 271 3.3251394 4 + 126 0.8861240 2 272 3.3714545 4 + 127 0.9402247 2 273 3.5135615 4 + 128 0.9772524 2 274 3.8775611 4 + 129 1.0819963 2 275 4.1041003 4 + 130 1.1971142 2 276 4.6486438 4 + 131 1.2803036 2 277 4.6821070 4 + 132 1.4816578 2 278 5.5092251 4 + 133 1.5178114 2 279 5.5391089 4 + 134 1.7004928 2 280 5.7660943 4 + 135 1.8161718 2 281 5.9071337 4 + 136 1.8609362 2 282 5.9273062 4 + 137 2.1914333 2 283 6.7316413 4 + 138 2.2704837 2 284 6.7452543 4 + 139 2.3264986 2 285 6.7696776 4 + 140 2.3738768 2 286 6.9924979 4 + 141 2.4719450 2 287 7.2696558 4 + 142 2.5086142 2 288 7.3005875 4 + 143 2.6759914 2 289 9.0194442 4 + 144 2.7932003 2 290 9.1629162 4 + 145 2.9107051 2 291 9.6684488 4 + 146 2.9428356 2 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3.1381068380377060 3.1939541315098094 3.2800987007743339 3.3573689018330644 3.3683563591974224 3.5625599304459925 3.7349085549116907 3.8419854071333672 3.9568725327220684 4.1063221186224670 4.5742926045841417 4.6701899333540684 4.8743676081453815 5.3382848978999560 5.5002121716264369 5.5143816242574033 5.5462019128182636 5.9034419560411253 5.9432503699482044 6.7422526514602792 6.7598607140612410 6.7729986335259413 6.8337231751947414 6.9621117508867023 7.2669426045285439 7.3009762168846475 7.4934280951257684 8.2457810260766617 9.0798533782840529 9.1614605975745942 9.6086912844100834 10.280001153528548 14.980169078391908 0.10171406516769538 0.13149560876651614 0.17892341332124290 0.28433743516192411 0.42188086526275093 0.48164920873351796 0.53073462637874491 0.65991012398429283 0.69209678678728015 0.77219168054690646 0.82319974057764611 0.88457798091328510 0.91008489584775909 0.94653329191436941 1.0959843178248678 1.1755264717558445 1.2757219808450224 1.4375765611288991 1.5078839238826502 1.7650138176071604 1.8722216847277142 1.9057193065869678 2.1570545165490724 2.2333678455751622 2.3374445034891100 2.4010973568268490 2.4670557999718055 2.5290017628075732 2.7823614513075157 2.8294215737652202 2.8846061641262484 2.9293837611233049 3.0060237021348786 3.0944701274460207 3.1709260098170153 3.2501918436133757 3.3682606967883291 3.4546951387913647 3.6099978890615128 3.7491938291390223 3.8910056272268108 4.0739315687903428 4.0884467390663701 4.6317158837607924 4.6726261823134090 4.9706273418329294 5.1018941761319443 5.5094057220861892 5.5384408101894778 5.8562729496408705 5.9320029490289476 6.0423077894516171 6.7441442336868009 6.7789712824225701 6.8134408071238912 6.8724210947412887 7.0145000858631219 7.2721267692492351 7.3135279283430110 7.5118918205216936 8.0584903537946531 9.0158693696887351 9.2917842660127512 9.8020002974554892 10.060902555376201 14.631849955460691 0.11743399689707461 0.22519709764562390 0.42238564484096192 0.47037414215986212 0.61561409872494854 0.84151120104808197 0.87071534792290606 0.88958062901246826 1.0078810057878875 1.1375049985668781 1.4647485321679772 1.7543577447039933 1.8116675472765373 1.8691414749954827 2.2624044587401233 2.3036567680466833 2.3956700505548434 2.5011985596178561 2.7194617058905743 2.8811167708114591 2.9356672594599571 3.1301583703999154 3.1978633965608636 3.2818595738756646 3.3251394254507156 3.3714545330153705 3.5135615084097145 3.8775610792898201 4.1041002648953704 4.6486437569064254 4.6821069880312098 5.5092250556574864 5.5391089160048743 5.7660943058717802 5.9071336820375810 5.9273061860805436 6.7316412654283377 6.7452543134409098 6.7696775552742148 6.9924978623419749 7.2696557578927461 7.3005874616348914 9.0194441965145682 9.1629161562409749 9.6684488296077227 + @CHECKOUT-I, Total execution time (CPU/WALL): 598.58/ 124.45 seconds. +--executable xvtran finished with status 0 in 124.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328781895903 a.u. + E2(AA) = -0.322615751521 a.u. + E2(AB) = -1.498813837190 a.u. + E2(TOT) = -2.144045340232 a.u. + Total MP2 energy = -1715.472827236134 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09177 [ 21 21 183 183]-0.06672 [ 24 15 247 116] 0.06663 +[ 15 24 116 247] 0.06663 [ 24 21 247 183] 0.06652 [ 21 24 183 247] 0.06652 +[ 15 15 116 116]-0.06257 [ 21 15 183 116]-0.05370 [ 15 21 116 183]-0.05370 +[ 24 9 247 28] 0.04907 [ 9 24 28 247] 0.04907 [ 21 9 183 28]-0.04707 +[ 9 21 28 183]-0.04707 [ 9 9 28 28]-0.04278 [ 15 9 116 28]-0.04036 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7238640650. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.87/ 27.16 seconds. +--executable xintprc finished with status 0 in 27.42 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144045340232 a.u. + The total correlation energy is -1.681682155074 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13275114E+00. + Largest element of DIIS residual : 0.13275114E+00. + The total correlation energy is -2.098169461939 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17013807E+00. + Largest element of DIIS residual : 0.37429424E-01. + The total correlation energy is -1.921426028390 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49768029E-01. + Largest element of DIIS residual : 0.15738586E-01. + The total correlation energy is -1.918396473614 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15905474E-01. + Largest element of DIIS residual : 0.79700697E-02. + The total correlation energy is -1.942353416468 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43177197E-02. + Largest element of DIIS residual : -0.38176240E-02. + The total correlation energy is -1.943440119171 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31262191E-02. + Largest element of DIIS residual : 0.22358609E-02. + The total correlation energy is -1.942569668325 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26231345E-02. + Largest element of DIIS residual : -0.15080117E-02. + The total correlation energy is -1.943389020691 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.76000928E-03. + Largest element of DIIS residual : 0.53964496E-03. + The total correlation energy is -1.943548633136 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.68429204E-03. + Largest element of DIIS residual : 0.40142987E-03. + The total correlation energy is -1.943287669986 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.35934883E-03. + Largest element of DIIS residual : -0.27775466E-03. + The total correlation energy is -1.943345716456 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20903329E-03. + Largest element of DIIS residual : -0.19334691E-03. + The total correlation energy is -1.943359621648 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.16131823E-03. + Largest element of DIIS residual : -0.10244814E-03. + The total correlation energy is -1.943310486122 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10950307E-03. + Largest element of DIIS residual : -0.70432663E-04. + The total correlation energy is -1.943360358251 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.72913567E-04. + Largest element of DIIS residual : -0.33853394E-04. + The total correlation energy is -1.943349140446 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.32186445E-04. + Largest element of DIIS residual : -0.14014056E-04. + The total correlation energy is -1.943335923329 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.28407391E-04. + Largest element of DIIS residual : 0.92985926E-05. + The total correlation energy is -1.943347654598 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.23967152E-04. + Largest element of DIIS residual : 0.11326895E-04. + The total correlation energy is -1.943347019476 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.17122113E-04. + Largest element of DIIS residual : 0.92571217E-05. + The total correlation energy is -1.943345472760 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.14980538E-04. + Largest element of DIIS residual : 0.54782650E-05. + The total correlation energy is -1.943346926848 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11038342E-04. + Largest element of DIIS residual : 0.66248924E-05. + The total correlation energy is -1.943346185917 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.43116256E-05. + Largest element of DIIS residual : 0.29600591E-05. + The total correlation energy is -1.943345319951 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.49418118E-05. + Largest element of DIIS residual : -0.19712438E-05. + The total correlation energy is -1.943346620557 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.27470390E-05. + Largest element of DIIS residual : -0.92906430E-06. + The total correlation energy is -1.943345805600 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.12213960E-05. + Largest element of DIIS residual : 0.96693172E-06. + The total correlation energy is -1.943345572351 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.84821909E-06. + Largest element of DIIS residual : -0.54756146E-06. + The total correlation energy is -1.943345882153 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.46772290E-06. + Largest element of DIIS residual : -0.31451956E-06. + The total correlation energy is -1.943345909097 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.33377062E-06. + Largest element of DIIS residual : -0.14827899E-06. + The total correlation energy is -1.943345862725 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31973133E-06. + Largest element of DIIS residual : -0.13281252E-06. + The total correlation energy is -1.943346020961 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.11347002E-06. + Largest element of DIIS residual : -0.74954576E-07. + The total correlation energy is -1.943345959585 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.86560754E-07. + Largest element of DIIS residual : -0.37022220E-07. + The total correlation energy is -1.943345972060 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.59746348E-07. + Largest element of DIIS residual : -0.32813611E-07. + The total correlation energy is -1.943345975162 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.34028403E-07. + Largest element of DIIS residual : -0.25208523E-07. + The total correlation energy is -1.943345974730 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.33729015E-07. + Largest element of DIIS residual : 0.12484878E-07. + The total correlation energy is -1.943345969903 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.19186747E-07. + Largest element of DIIS residual : -0.10014379E-07. + The total correlation energy is -1.943345975422 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.16127961E-07. + Largest element of DIIS residual : 0.81168415E-08. + The total correlation energy is -1.943345970873 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : 0.87664107E-08. + Largest element of DIIS residual : 0.58238534E-08. + Amplitude equations converged in 36iterations. + The total correlation energy is -1.943345972249 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11349 [ 8 32 ] 0.10445 [ 8 29 ]-0.08938 +[ 24 247 ]-0.06407 [ 21 183 ] 0.05969 [ 9 25 ]-0.05355 +[ 22 247 ]-0.05024 [ 12 116 ]-0.04901 [ 8 30 ]-0.04857 +[ 9 28 ] 0.04508 [ 9 29 ]-0.04192 [ 19 183 ]-0.04127 +[ 18 182 ]-0.04004 [ 7 28 ] 0.03802 [ 23 248 ]-0.03661 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2906843951. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06531 [ 15 15 116 116]-0.05005 [ 21 21 183 183]-0.04472 +[ 24 15 247 116] 0.04120 [ 15 24 116 247] 0.04120 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03213 [ 21 15 183 116]-0.03146 +[ 15 21 116 183]-0.03146 [ 9 9 28 28]-0.03139 [ 24 8 247 32]-0.02981 +[ 8 24 32 247]-0.02981 [ 21 9 183 28]-0.02928 [ 9 21 28 183]-0.02928 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6902348452. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144045340232 -1715.472827236134 DIIS + 1 -1.681682155074 -1715.010464050977 DIIS + 2 -2.098169461939 -1715.426951357842 DIIS + 3 -1.921426028390 -1715.250207924293 DIIS + 4 -1.918396473614 -1715.247178369516 DIIS + 5 -1.942353416468 -1715.271135312371 DIIS + 6 -1.943440119171 -1715.272222015074 DIIS + 7 -1.942569668325 -1715.271351564227 DIIS + 8 -1.943389020691 -1715.272170916594 DIIS + 9 -1.943548633136 -1715.272330529039 DIIS + 10 -1.943287669986 -1715.272069565889 DIIS + 11 -1.943345716456 -1715.272127612359 DIIS + 12 -1.943359621648 -1715.272141517551 DIIS + 13 -1.943310486122 -1715.272092382025 DIIS + 14 -1.943360358251 -1715.272142254154 DIIS + 15 -1.943349140446 -1715.272131036349 DIIS + 16 -1.943335923329 -1715.272117819231 DIIS + 17 -1.943347654598 -1715.272129550501 DIIS + 18 -1.943347019476 -1715.272128915379 DIIS + 19 -1.943345472760 -1715.272127368663 DIIS + 20 -1.943346926848 -1715.272128822751 DIIS + 21 -1.943346185917 -1715.272128081820 DIIS + 22 -1.943345319951 -1715.272127215854 DIIS + 23 -1.943346620557 -1715.272128516460 DIIS + 24 -1.943345805600 -1715.272127701503 DIIS + 25 -1.943345572351 -1715.272127468254 DIIS + 26 -1.943345882153 -1715.272127778056 DIIS + 27 -1.943345909097 -1715.272127805000 DIIS + 28 -1.943345862725 -1715.272127758628 DIIS + 29 -1.943346020961 -1715.272127916864 DIIS + 30 -1.943345959585 -1715.272127855488 DIIS + 31 -1.943345972060 -1715.272127867962 DIIS + 32 -1.943345975162 -1715.272127871065 DIIS + 33 -1.943345974730 -1715.272127870633 DIIS + 34 -1.943345969903 -1715.272127865806 DIIS + 35 -1.943345975422 -1715.272127871325 DIIS + 36 -1.943345972249 -1715.272127868152 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272127868152 + E(CCSD + T(CCSD)) = -1715.446597806538 + E(CCSD(T)) = -1715.409698164313 + @CHECKOUT-I, Total execution time (CPU/WALL): 157663.32/ 5196.42 seconds. +--executable xvcc finished with status 0 in 5196.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99430689E-01. + Largest element of DIIS residual : -0.99430689E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10687969E+00. + Largest element of DIIS residual : -0.11485290E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19425215E-01. + Largest element of DIIS residual : 0.11523296E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.80930572E-02. + Largest element of DIIS residual : 0.50709122E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80283238E-02. + Largest element of DIIS residual : 0.64187000E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49403394E-02. + Largest element of DIIS residual : 0.32933861E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45225586E-02. + Largest element of DIIS residual : 0.26554273E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23597360E-02. + Largest element of DIIS residual : 0.12790803E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15105212E-02. + Largest element of DIIS residual : 0.65044613E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.65855927E-03. + Largest element of DIIS residual : -0.28083116E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31347042E-03. + Largest element of DIIS residual : -0.21492799E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17370687E-03. + Largest element of DIIS residual : -0.15101294E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11774005E-03. + Largest element of DIIS residual : -0.10680052E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85361794E-04. + Largest element of DIIS residual : 0.71736890E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56071484E-04. + Largest element of DIIS residual : 0.59759350E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.62379047E-04. + Largest element of DIIS residual : 0.63902507E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.46641619E-04. + Largest element of DIIS residual : 0.35148431E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.46989473E-04. + Largest element of DIIS residual : 0.33872512E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32139795E-04. + Largest element of DIIS residual : 0.18491562E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23056365E-04. + Largest element of DIIS residual : 0.97630660E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12147686E-04. + Largest element of DIIS residual : 0.51232763E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44785204E-05. + Largest element of DIIS residual : 0.27147735E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31534913E-05. + Largest element of DIIS residual : 0.19169369E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.14920711E-05. + Largest element of DIIS residual : 0.14648208E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15339368E-05. + Largest element of DIIS residual : 0.11595191E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.10857004E-05. + Largest element of DIIS residual : 0.10965913E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10624022E-05. + Largest element of DIIS residual : 0.85355572E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.80947661E-06. + Largest element of DIIS residual : 0.51458335E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.55887216E-06. + Largest element of DIIS residual : 0.32861697E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.26810041E-06. + Largest element of DIIS residual : 0.98623453E-07. + Convergence information after 31 iterations: + Largest element of residual vector : 0.15933338E-06. + Largest element of DIIS residual : 0.85576449E-07. + Convergence information after 32 iterations: + Largest element of residual vector : 0.73493324E-07. + Largest element of DIIS residual : 0.31312308E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.41991746E-07. + Largest element of DIIS residual : 0.31891598E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.36219030E-07. + Largest element of DIIS residual : 0.25347272E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.23036036E-07. + Largest element of DIIS residual : 0.16798655E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.22268785E-07. + Largest element of DIIS residual : 0.16098240E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.11309890E-07. + Largest element of DIIS residual : 0.78443546E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9547.84/ 462.95 seconds. +--executable xlambda finished with status 0 in 463.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.062 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328781895902921 0.0000000000D+00 + + + calling reload -8817313259069 -8817313259377 -8817313151291 -8817313056427 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999844 + E(SCF)= -1713.328781895902921 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3081365875 -7110.5558902229 A1 A1 (1) + 2 2 -31.8799242109 -867.4968404669 A1 A1 (1) + 3 109 -27.3704532895 -744.7878982919 B1 B1 (2) + 4 185 -27.3590280562 -744.4770018873 B2 B2 (3) + 5 3 -27.3472859973 -744.1574842226 A1 A1 (1) + 6 110 -20.6765983824 -562.6388459907 E B1 (2) + 7 4 -20.6765980144 -562.6388359771 E A1 (1) + 8 186 -20.6421975318 -561.7027512553 E B2 (3) + 9 5 -20.6421974167 -561.7027481253 E A1 (1) + 10 111 -11.3935438398 -310.0340897096 E B1 (2) + 11 6 -11.3935427049 -310.0340588266 E A1 (1) + 12 187 -11.3714895656 -309.4339623981 E B2 (3) + 13 7 -11.3714888674 -309.4339434009 E A1 (1) + 14 8 -4.0810887288 -111.0520700876 A1 A1 (1) + 15 112 -2.6751593608 -72.7947870236 B1 B1 (2) + 16 188 -2.6681194446 -72.6032211631 B2 B2 (3) + 17 9 -2.6495304442 -72.0973887463 A1 A1 (1) + 18 10 -1.5225465430 -41.4305977267 A1 A1 (1) + 19 113 -1.5224335059 -41.4275218302 B1 B1 (2) + 20 11 -1.4871193054 -40.4665735805 A1 A1 (1) + 21 189 -1.4869839992 -40.4628917127 B2 B2 (3) + 22 12 -0.8444873166 -22.9796681478 A1 A1 (1) + 23 114 -0.8202946899 -22.3213533092 B1 B1 (2) + 24 13 -0.7963700214 -21.6703299808 A1 A1 (1) + 25 190 -0.7941840374 -21.6108463322 B2 B2 (3) + 26 14 -0.7114554365 -19.3596866536 A1 A1 (1) + 27 261 -0.6665617962 -18.1380685951 A2 A2 (4) + 28 191 -0.6622314706 -18.0202344449 B2 B2 (3) + 29 115 -0.6591656439 -17.9368090598 B1 B1 (2) + 30 15 -0.6503776015 -17.6976742699 A1 A1 (1) + 31 116 -0.6485507948 -17.6479643324 B1 B1 (2) + 32 192 -0.6286175031 -17.1055518880 B2 B2 (3) + 33 16 -0.6278912174 -17.0857886511 A1 A1 (1) + 34 262 -0.6192515228 -16.8506906090 A2 A2 (4) + 35 193 -0.6100774206 -16.6010505948 B2 B2 (3) + 36 17 -0.5986141991 -16.2891204807 A1 A1 (1) + 37 117 -0.5969434757 -16.2436577863 B1 B1 (2) + 38 118 -0.4308469959 -11.7239427923 B1 B1 (2) + 39 263 -0.4266315167 -11.6092337712 A2 A2 (4) + 40 18 -0.3518647334 -9.5747261651 A1 A1 (1) + 41 194 -0.3342798385 -9.0962168475 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082527401 0.2245684750 A1 A1 (1) + 43 20 0.0774421582 2.1073082591 A1 A1 (1) + 44 195 0.1017140652 2.7677804245 B2 B2 (3) + 45 119 0.1027716409 2.7965585225 B1 B1 (2) + 46 264 0.1174339969 3.1955415138 A2 A2 (4) + 47 21 0.1210650885 3.2943485392 A1 A1 (1) + 48 120 0.1286000424 3.4993850589 B1 B1 (2) + 49 196 0.1314956088 3.5781774256 B2 B2 (3) + 50 22 0.1575958850 4.2884020494 A1 A1 (1) + 51 121 0.1740991811 4.7374795664 B1 B1 (2) + 52 197 0.1789234133 4.8687535991 B2 B2 (3) + 53 265 0.2251970976 6.1279245646 A2 A2 (4) + 54 23 0.2610631336 7.1038890187 A1 A1 (1) + 55 24 0.2736517842 7.4464436187 A1 A1 (1) + 56 198 0.2843374352 7.7372149632 B2 B2 (3) + 57 25 0.3534579638 9.6180801699 A1 A1 (1) + 58 26 0.3881672425 10.5625676588 A1 A1 (1) + 59 122 0.3935499738 10.7090392230 B1 B1 (2) + 60 199 0.4218808653 11.4799619738 B2 B2 (3) + 61 266 0.4223856448 11.4936977244 A2 A2 (4) + 62 123 0.4265921882 11.6081635894 B1 B1 (2) + 63 27 0.4294417982 11.6857054188 A1 A1 (1) + 64 124 0.4559614525 12.4073419006 B1 B1 (2) + 65 28 0.4688931506 12.7592312957 A1 A1 (1) + 66 267 0.4703741422 12.7995311238 A2 A2 (4) + 67 200 0.4816492087 13.1063412832 B2 B2 (3) + 68 29 0.5157560034 14.0344343502 A1 A1 (1) + 69 201 0.5307346264 14.4420234020 B2 B2 (3) + 70 125 0.5453743103 14.8403894535 B1 B1 (2) + 71 30 0.5696781349 15.5017301428 A1 A1 (1) + 72 126 0.5792938922 15.7633882022 B1 B1 (2) + 73 31 0.6018913649 16.3782966964 A1 A1 (1) + 74 268 0.6156140987 16.7517112669 A2 A2 (4) + 75 32 0.6576349615 17.8951570760 A1 A1 (1) + 76 202 0.6599101240 17.9570673933 B2 B2 (3) + 77 203 0.6920967868 18.8329110152 B2 B2 (3) + 78 127 0.7194366611 19.5768668167 B1 B1 (2) + 79 33 0.7209014099 19.6167246586 A1 A1 (1) + 80 128 0.7474284400 20.3385618448 B1 B1 (2) + 81 34 0.7719002468 21.0044735609 A1 A1 (1) + 82 204 0.7721916805 21.0124038777 B2 B2 (3) + 83 35 0.7901414827 21.5008428259 A1 A1 (1) + 84 205 0.8231997406 22.4004037556 B2 B2 (3) + 85 129 0.8329050837 22.6644995685 B1 B1 (2) + 86 269 0.8415112010 22.8986839271 A2 A2 (4) + 87 36 0.8463003380 23.0290029682 A1 A1 (1) + 88 270 0.8707153479 23.6933691646 A2 A2 (4) + 89 206 0.8845779809 24.0705905858 B2 B2 (3) + 90 130 0.8861240222 24.1126605083 B1 B1 (2) + 91 271 0.8895806290 24.2067195613 A2 A2 (4) + 92 37 0.8919837446 24.2721116609 A1 A1 (1) + 93 38 0.8994224428 24.4745289303 A1 A1 (1) + 94 207 0.9100848958 24.7646690275 B2 B2 (3) + 95 131 0.9402246861 25.5848144147 B1 B1 (2) + 96 208 0.9465332919 25.7564803071 B2 B2 (3) + 97 39 0.9747694602 26.5248255080 A1 A1 (1) + 98 132 0.9772523895 26.5923894490 B1 B1 (2) + 99 272 1.0078810058 27.4258364701 A2 A2 (4) + 100 133 1.0819962802 29.4426156175 B1 B1 (2) + 101 209 1.0959843178 29.8232494727 B2 B2 (3) + 102 40 1.0968831971 29.8477092214 A1 A1 (1) + 103 41 1.1183570446 30.4320423185 A1 A1 (1) + 104 273 1.1375049986 30.9530846354 A2 A2 (4) + 105 42 1.1571294853 31.4870940674 A1 A1 (1) + 106 210 1.1755264718 31.9877015198 B2 B2 (3) + 107 134 1.1971142495 32.5751348156 B1 B1 (2) + 108 211 1.2757219808 34.7141599326 B2 B2 (3) + 109 135 1.2803035683 34.8388312641 B1 B1 (2) + 110 43 1.3015762317 35.4176898641 A1 A1 (1) + 111 44 1.3456612448 36.6173040581 A1 A1 (1) + 112 212 1.4375765611 39.1184469717 B2 B2 (3) + 113 45 1.4525689990 39.5264119477 A1 A1 (1) + 114 274 1.4647485322 39.8578338934 A2 A2 (4) + 115 136 1.4816577824 40.3179579847 B1 B1 (2) + 116 46 1.5075438638 41.0223540704 A1 A1 (1) + 117 213 1.5078839239 41.0316075755 B2 B2 (3) + 118 137 1.5178113823 41.3017474530 B1 B1 (2) + 119 47 1.6674346183 45.3732026941 A1 A1 (1) + 120 138 1.7004928034 46.2727616429 B1 B1 (2) + 121 275 1.7543577447 47.7385012119 A2 A2 (4) + 122 214 1.7650138176 48.0284676972 B2 B2 (3) + 123 48 1.7978686303 48.9224926012 A1 A1 (1) + 124 276 1.8116675473 49.2979802223 A2 A2 (4) + 125 139 1.8161717794 49.4205466084 B1 B1 (2) + 126 49 1.8390696847 50.0436302901 A1 A1 (1) + 127 140 1.8609361543 50.6386471782 B1 B1 (2) + 128 277 1.8691414750 50.8619253049 A2 A2 (4) + 129 215 1.8722216847 50.9457420729 B2 B2 (3) + 130 216 1.9057193066 51.8572587043 B2 B2 (3) + 131 50 1.9160723183 52.1389784749 A1 A1 (1) + 132 51 2.0158418626 54.8538457977 A1 A1 (1) + 133 217 2.1570545165 58.6964374645 B2 B2 (3) + 134 141 2.1914333311 59.6319325684 B1 B1 (2) + 135 52 2.1981691042 59.8152222732 A1 A1 (1) + 136 218 2.2333678456 60.7730287192 B2 B2 (3) + 137 278 2.2624044587 61.5631551326 A2 A2 (4) + 138 142 2.2704837442 61.7830036672 B1 B1 (2) + 139 53 2.2798752299 62.0385589845 A1 A1 (1) + 140 279 2.3036567680 62.6856875373 A2 A2 (4) + 141 143 2.3264986081 63.3072456046 B1 B1 (2) + 142 54 2.3325912562 63.4730349878 A1 A1 (1) + 143 219 2.3374445035 63.6050985607 B2 B2 (3) + 144 144 2.3738767644 64.5964707809 B1 B1 (2) + 145 280 2.3956700506 65.1894962455 A2 A2 (4) + 146 55 2.3990641884 65.2818554323 A1 A1 (1) + 147 220 2.4010973568 65.3371807573 B2 B2 (3) + 148 56 2.4396466756 66.3861610515 A1 A1 (1) + 149 221 2.4670558000 67.1320012422 B2 B2 (3) + 150 145 2.4719450181 67.2650436317 B1 B1 (2) + 151 57 2.4966851370 67.9382564912 A1 A1 (1) + 152 281 2.5011985596 68.0610729653 A2 A2 (4) + 153 146 2.5086142408 68.2628639079 B1 B1 (2) + 154 58 2.5286465175 68.8079698716 A1 A1 (1) + 155 222 2.5290017628 68.8176365870 B2 B2 (3) + 156 59 2.6596769270 72.3734885799 A1 A1 (1) + 157 147 2.6759914489 72.8174292903 B1 B1 (2) + 158 282 2.7194617059 74.0003151206 A2 A2 (4) + 159 60 2.7418956249 74.6107730910 A1 A1 (1) + 160 223 2.7823614513 75.7119042089 B2 B2 (3) + 161 148 2.7932003490 76.0068456106 B1 B1 (2) + 162 61 2.8222596294 76.7975888290 A1 A1 (1) + 163 224 2.8294215738 76.9924752440 B2 B2 (3) + 164 283 2.8811167708 78.3991730707 A2 A2 (4) + 165 225 2.8846061641 78.4941242900 B2 B2 (3) + 166 62 2.8993288578 78.8947491523 A1 A1 (1) + 167 149 2.9107050669 79.2043115384 B1 B1 (2) + 168 63 2.9181058276 79.4056964761 A1 A1 (1) + 169 226 2.9293837611 79.7125846497 B2 B2 (3) + 170 284 2.9356672595 79.8835673320 A2 A2 (4) + 171 150 2.9428356309 80.0786286345 B1 B1 (2) + 172 227 3.0060237021 81.7980634683 B2 B2 (3) + 173 228 3.0944701274 84.2048130578 B2 B2 (3) + 174 64 3.1254275404 85.0472070903 A1 A1 (1) + 175 285 3.1301583704 85.1759395197 A2 A2 (4) + 176 151 3.1341337310 85.2841145819 B1 B1 (2) + 177 152 3.1381068380 85.3922283200 B1 B1 (2) + 178 65 3.1547802591 85.8459351719 A1 A1 (1) + 179 229 3.1709260098 86.2852833862 B2 B2 (3) + 180 153 3.1939541315 86.9119104345 B1 B1 (2) + 181 286 3.1978633966 87.0182869446 A2 A2 (4) + 182 66 3.2226560749 87.6929300210 A1 A1 (1) + 183 230 3.2501918436 88.4422163801 B2 B2 (3) + 184 154 3.2800987008 89.2560233366 B1 B1 (2) + 185 287 3.2818595739 89.3039391297 A2 A2 (4) + 186 67 3.2979478756 89.7417240757 A1 A1 (1) + 187 288 3.3251394255 90.4816437644 A2 A2 (4) + 188 68 3.3347933342 90.7443399770 A1 A1 (1) + 189 155 3.3573689018 91.3586524030 B1 B1 (2) + 190 231 3.3682606968 91.6550332115 B2 B2 (3) + 191 156 3.3683563592 91.6576363179 B1 B1 (2) + 192 289 3.3714545330 91.7419419135 A2 A2 (4) + 193 69 3.3775032859 91.9065368471 A1 A1 (1) + 194 70 3.4418948155 93.6587194459 A1 A1 (1) + 195 232 3.4546951388 94.0070339518 B2 B2 (3) + 196 290 3.5135615084 95.6088693048 A2 A2 (4) + 197 71 3.5512656523 96.6348512190 A1 A1 (1) + 198 157 3.5625599304 96.9421841528 B1 B1 (2) + 199 233 3.6099978891 98.2330366324 B2 B2 (3) + 200 72 3.6123872591 98.2980546966 A1 A1 (1) + 201 158 3.7349085549 101.6320286516 B1 B1 (2) + 202 234 3.7491938291 102.0207507256 B2 B2 (3) + 203 73 3.7940654798 103.2417704145 A1 A1 (1) + 204 159 3.8419854071 104.5457379307 B1 B1 (2) + 205 291 3.8775610793 105.5138011855 A2 A2 (4) + 206 235 3.8910056272 105.8796459340 B2 B2 (3) + 207 74 3.8993458970 106.1065962131 A1 A1 (1) + 208 160 3.9568725327 107.6719755528 B1 B1 (2) + 209 75 3.9825730154 108.3713212417 A1 A1 (1) + 210 76 4.0526210852 110.2774261249 A1 A1 (1) + 211 236 4.0739315688 110.8573138637 B2 B2 (3) + 212 237 4.0884467391 111.2522917272 B2 B2 (3) + 213 292 4.1041002649 111.6782458201 A2 A2 (4) + 214 161 4.1063221186 111.7387055337 B1 B1 (2) + 215 77 4.1139093310 111.9451640796 A1 A1 (1) + 216 162 4.5742926046 124.4728298471 B1 B1 (2) + 217 78 4.6205919403 125.7326988232 A1 A1 (1) + 218 238 4.6317158838 126.0353967129 B2 B2 (3) + 219 79 4.6360341194 126.1529018775 A1 A1 (1) + 220 293 4.6486437569 126.4960275592 A2 A2 (4) + 221 163 4.6701899334 127.0823288273 B1 B1 (2) + 222 239 4.6726261823 127.1486225318 B2 B2 (3) + 223 294 4.6821069880 127.4066083711 A2 A2 (4) + 224 80 4.8455631162 131.8544757438 A1 A1 (1) + 225 164 4.8743676081 132.6382858178 B1 B1 (2) + 226 81 4.9258373636 134.0388490673 A1 A1 (1) + 227 240 4.9706273418 135.2576463371 B2 B2 (3) + 228 82 5.0432612335 137.2341150119 A1 A1 (1) + 229 241 5.1018941761 138.8295984930 B2 B2 (3) + 230 83 5.1547607781 140.2681718693 A1 A1 (1) + 231 165 5.3382848979 145.2621170552 B1 B1 (2) + 232 166 5.5002121716 149.6683821835 B1 B1 (2) + 233 295 5.5092250557 149.9136352264 A2 A2 (4) + 234 242 5.5094057221 149.9185514098 B2 B2 (3) + 235 84 5.5100272736 149.9354646877 A1 A1 (1) + 236 167 5.5143816243 150.0539525916 B1 B1 (2) + 237 243 5.5384408102 150.7086363243 B2 B2 (3) + 238 85 5.5388593129 150.7200243623 A1 A1 (1) + 239 296 5.5391089160 150.7268164078 A2 A2 (4) + 240 168 5.5462019128 150.9198266635 B1 B1 (2) + 241 86 5.6623680642 154.0808683474 A1 A1 (1) + 242 297 5.7660943059 156.9034028776 A2 A2 (4) + 243 244 5.8562729496 159.3572885277 B2 B2 (3) + 244 169 5.9034419560 160.6408224455 B1 B1 (2) + 245 298 5.9071336820 160.7412794170 A2 A2 (4) + 246 87 5.9197645756 161.0849835045 A1 A1 (1) + 247 299 5.9273061861 161.2902011586 A2 A2 (4) + 248 245 5.9320029490 161.4180065760 B2 B2 (3) + 249 88 5.9389363198 161.6066731875 A1 A1 (1) + 250 170 5.9432503699 161.7240644589 B1 B1 (2) + 251 246 6.0423077895 164.4195538796 B2 B2 (3) + 252 89 6.3632315280 173.1523327724 A1 A1 (1) + 253 300 6.7316412654 183.1772713848 A2 A2 (4) + 254 90 6.7419001876 183.4564308499 A1 A1 (1) + 255 171 6.7422526515 183.4660218786 B1 B1 (2) + 256 247 6.7441442337 183.5174944478 B2 B2 (3) + 257 301 6.7452543134 183.5477012535 A2 A2 (4) + 258 172 6.7598607141 183.9451616209 B1 B1 (2) + 259 302 6.7696775553 184.2122914509 A2 A2 (4) + 260 173 6.7729986335 184.3026625846 B1 B1 (2) + 261 248 6.7789712824 184.4651866236 B2 B2 (3) + 262 91 6.7820223110 184.5482093329 A1 A1 (1) + 263 92 6.8057781108 185.1946375074 A1 A1 (1) + 264 249 6.8134408071 185.4031500759 B2 B2 (3) + 265 93 6.8296797518 185.8450342252 A1 A1 (1) + 266 174 6.8337231752 185.9550613697 B1 B1 (2) + 267 250 6.8724210947 187.0080852953 B2 B2 (3) + 268 94 6.9587035565 189.3559504439 A1 A1 (1) + 269 175 6.9621117509 189.4486921270 B1 B1 (2) + 270 303 6.9924978623 190.2755402559 A2 A2 (4) + 271 251 7.0145000859 190.8742511958 B2 B2 (3) + 272 95 7.0801988185 192.6620045986 A1 A1 (1) + 273 96 7.2614988098 197.5954281717 A1 A1 (1) + 274 176 7.2669426045 197.7435613576 B1 B1 (2) + 275 304 7.2696557579 197.8173900140 A2 A2 (4) + 276 252 7.2721267692 197.8846296514 B2 B2 (3) + 277 305 7.3005874616 198.6590844638 A2 A2 (4) + 278 177 7.3009762169 198.6696630319 B1 B1 (2) + 279 97 7.3020271426 198.6982601753 A1 A1 (1) + 280 253 7.3135279283 199.0112124647 B2 B2 (3) + 281 98 7.4626415166 203.0687994840 A1 A1 (1) + 282 178 7.4934280951 203.9065448768 B1 B1 (2) + 283 254 7.5118918205 204.4089683875 B2 B2 (3) + 284 99 7.5358225379 205.0601563122 A1 A1 (1) + 285 100 7.9784409173 217.1044147354 A1 A1 (1) + 286 101 8.0308115037 218.5294908417 A1 A1 (1) + 287 255 8.0584903538 219.2826706423 B2 B2 (3) + 288 179 8.2457810261 224.3791089330 B1 B1 (2) + 289 256 9.0158693697 245.3342781029 B2 B2 (3) + 290 306 9.0194441965 245.4315540863 A2 A2 (4) + 291 102 9.0263262448 245.6188241418 A1 A1 (1) + 292 180 9.0798533783 247.0753714923 B1 B1 (2) + 293 181 9.1614605976 249.2960168246 B1 B1 (2) + 294 307 9.1629161562 249.3356245895 A2 A2 (4) + 295 103 9.2002661865 250.3519705830 A1 A1 (1) + 296 257 9.2917842660 252.8423041326 B2 B2 (3) + 297 104 9.4410421555 256.9038177883 A1 A1 (1) + 298 182 9.6086912844 261.4657825123 B1 B1 (2) + 299 308 9.6684488296 263.0918679857 A2 A2 (4) + 300 105 9.7654045479 265.7301672083 A1 A1 (1) + 301 258 9.8020002975 266.7259881810 B2 B2 (3) + 302 259 10.0609025554 273.7710767844 B2 B2 (3) + 303 106 10.1803824206 277.0222892067 A1 A1 (1) + 304 183 10.2800011535 279.7330527411 B1 B1 (2) + 305 107 14.5276984138 395.3187714586 A1 A1 (1) + 306 108 14.5922203933 397.0745037796 A1 A1 (1) + 307 260 14.6318499555 398.1528789893 B2 B2 (3) + 308 184 14.9801690784 407.6311241889 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.35/ 3.19 seconds. +--executable xvscf finished with status 0 in 3.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24930981 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52965764 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102470216 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82586039 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3081366 1 155 2.2704837 2 + 2 -31.8799242 1 156 2.3264986 2 + 3 -27.3472860 1 157 2.3738768 2 + 4 -20.6765980 1 158 2.4719450 2 + 5 -20.6421974 1 159 2.5086142 2 + 6 -11.3935427 1 160 2.6759914 2 + 7 -11.3714889 1 161 2.7932003 2 + 8 -4.0810887 1 162 2.9107051 2 + 9 -2.6495304 1 163 2.9428356 2 + 10 -1.5225465 1 164 3.1341337 2 + 11 -1.4871193 1 165 3.1381068 2 + 12 -0.8444873 1 166 3.1939541 2 + 13 -0.7963700 1 167 3.2800987 2 + 14 -0.7114554 1 168 3.3573689 2 + 15 -0.6503776 1 169 3.3683564 2 + 16 -0.6278912 1 170 3.5625599 2 + 17 -0.5986142 1 171 3.7349086 2 + 18 -0.3518647 1 172 3.8419854 2 + 19 -27.3704533 2 173 3.9568725 2 + 20 -20.6765984 2 174 4.1063221 2 + 21 -11.3935438 2 175 4.5742926 2 + 22 -2.6751594 2 176 4.6701899 2 + 23 -1.5224335 2 177 4.8743676 2 + 24 -0.8202947 2 178 5.3382849 2 + 25 -0.6591656 2 179 5.5002122 2 + 26 -0.6485508 2 180 5.5143816 2 + 27 -0.5969435 2 181 5.5462019 2 + 28 -0.4308470 2 182 5.9034420 2 + 29 -27.3590281 3 183 5.9432504 2 + 30 -20.6421975 3 184 6.7422527 2 + 31 -11.3714896 3 185 6.7598607 2 + 32 -2.6681194 3 186 6.7729986 2 + 33 -1.4869840 3 187 6.8337232 2 + 34 -0.7941840 3 188 6.9621118 2 + 35 -0.6622315 3 189 7.2669426 2 + 36 -0.6286175 3 190 7.3009762 2 + 37 -0.6100774 3 191 7.4934281 2 + 38 -0.3342798 3 192 8.2457810 2 + 39 -0.6665618 4 193 9.0798534 2 + 40 -0.6192515 4 194 9.1614606 2 + 41 -0.4266315 4 195 9.6086913 2 + 42 0.0082527 1 196 10.2800012 2 + 43 0.0774422 1 197 14.9801691 2 + 44 0.1210651 1 198 0.1017141 3 + 45 0.1575959 1 199 0.1314956 3 + 46 0.2610631 1 200 0.1789234 3 + 47 0.2736518 1 201 0.2843374 3 + 48 0.3534580 1 202 0.4218809 3 + 49 0.3881672 1 203 0.4816492 3 + 50 0.4294418 1 204 0.5307346 3 + 51 0.4688932 1 205 0.6599101 3 + 52 0.5157560 1 206 0.6920968 3 + 53 0.5696781 1 207 0.7721917 3 + 54 0.6018914 1 208 0.8231997 3 + 55 0.6576350 1 209 0.8845780 3 + 56 0.7209014 1 210 0.9100849 3 + 57 0.7719002 1 211 0.9465333 3 + 58 0.7901415 1 212 1.0959843 3 + 59 0.8463003 1 213 1.1755265 3 + 60 0.8919837 1 214 1.2757220 3 + 61 0.8994224 1 215 1.4375766 3 + 62 0.9747695 1 216 1.5078839 3 + 63 1.0968832 1 217 1.7650138 3 + 64 1.1183570 1 218 1.8722217 3 + 65 1.1571295 1 219 1.9057193 3 + 66 1.3015762 1 220 2.1570545 3 + 67 1.3456612 1 221 2.2333678 3 + 68 1.4525690 1 222 2.3374445 3 + 69 1.5075439 1 223 2.4010974 3 + 70 1.6674346 1 224 2.4670558 3 + 71 1.7978686 1 225 2.5290018 3 + 72 1.8390697 1 226 2.7823615 3 + 73 1.9160723 1 227 2.8294216 3 + 74 2.0158419 1 228 2.8846062 3 + 75 2.1981691 1 229 2.9293838 3 + 76 2.2798752 1 230 3.0060237 3 + 77 2.3325913 1 231 3.0944701 3 + 78 2.3990642 1 232 3.1709260 3 + 79 2.4396467 1 233 3.2501918 3 + 80 2.4966851 1 234 3.3682607 3 + 81 2.5286465 1 235 3.4546951 3 + 82 2.6596769 1 236 3.6099979 3 + 83 2.7418956 1 237 3.7491938 3 + 84 2.8222596 1 238 3.8910056 3 + 85 2.8993289 1 239 4.0739316 3 + 86 2.9181058 1 240 4.0884467 3 + 87 3.1254275 1 241 4.6317159 3 + 88 3.1547803 1 242 4.6726262 3 + 89 3.2226561 1 243 4.9706273 3 + 90 3.2979479 1 244 5.1018942 3 + 91 3.3347933 1 245 5.5094057 3 + 92 3.3775033 1 246 5.5384408 3 + 93 3.4418948 1 247 5.8562729 3 + 94 3.5512657 1 248 5.9320029 3 + 95 3.6123873 1 249 6.0423078 3 + 96 3.7940655 1 250 6.7441442 3 + 97 3.8993459 1 251 6.7789713 3 + 98 3.9825730 1 252 6.8134408 3 + 99 4.0526211 1 253 6.8724211 3 + 100 4.1139093 1 254 7.0145001 3 + 101 4.6205919 1 255 7.2721268 3 + 102 4.6360341 1 256 7.3135279 3 + 103 4.8455631 1 257 7.5118918 3 + 104 4.9258374 1 258 8.0584904 3 + 105 5.0432612 1 259 9.0158694 3 + 106 5.1547608 1 260 9.2917843 3 + 107 5.5100273 1 261 9.8020003 3 + 108 5.5388593 1 262 10.0609026 3 + 109 5.6623681 1 263 14.6318500 3 + 110 5.9197646 1 264 0.1174340 4 + 111 5.9389363 1 265 0.2251971 4 + 112 6.3632315 1 266 0.4223856 4 + 113 6.7419002 1 267 0.4703741 4 + 114 6.7820223 1 268 0.6156141 4 + 115 6.8057781 1 269 0.8415112 4 + 116 6.8296798 1 270 0.8707153 4 + 117 6.9587036 1 271 0.8895806 4 + 118 7.0801988 1 272 1.0078810 4 + 119 7.2614988 1 273 1.1375050 4 + 120 7.3020271 1 274 1.4647485 4 + 121 7.4626415 1 275 1.7543577 4 + 122 7.5358225 1 276 1.8116675 4 + 123 7.9784409 1 277 1.8691415 4 + 124 8.0308115 1 278 2.2624045 4 + 125 9.0263262 1 279 2.3036568 4 + 126 9.2002662 1 280 2.3956701 4 + 127 9.4410422 1 281 2.5011986 4 + 128 9.7654045 1 282 2.7194617 4 + 129 10.1803824 1 283 2.8811168 4 + 130 14.5276984 1 284 2.9356673 4 + 131 14.5922204 1 285 3.1301584 4 + 132 0.1027716 2 286 3.1978634 4 + 133 0.1286000 2 287 3.2818596 4 + 134 0.1740992 2 288 3.3251394 4 + 135 0.3935500 2 289 3.3714545 4 + 136 0.4265922 2 290 3.5135615 4 + 137 0.4559615 2 291 3.8775611 4 + 138 0.5453743 2 292 4.1041003 4 + 139 0.5792939 2 293 4.6486438 4 + 140 0.7194367 2 294 4.6821070 4 + 141 0.7474284 2 295 5.5092251 4 + 142 0.8329051 2 296 5.5391089 4 + 143 0.8861240 2 297 5.7660943 4 + 144 0.9402247 2 298 5.9071337 4 + 145 0.9772524 2 299 5.9273062 4 + 146 1.0819963 2 300 6.7316413 4 + 147 1.1971142 2 301 6.7452543 4 + 148 1.2803036 2 302 6.7696776 4 + 149 1.4816578 2 303 6.9924979 4 + 150 1.5178114 2 304 7.2696558 4 + 151 1.7004928 2 305 7.3005875 4 + 152 1.8161718 2 306 9.0194442 4 + 153 1.8609362 2 307 9.1629162 4 + 154 2.1914333 2 308 9.6684488 4 +------------------------------------------------------------------------ + -261.30813658753203 -31.879924210941489 -27.347285997320977 -20.676598014385721 -20.642197416736625 -11.393542704875520 -11.371488867447658 -4.0810887287560540 -2.6495304441712215 -1.5225465430304754 -1.4871193053913370 -0.84448731657691212 -0.79637002140929525 -0.71145543646085185 -0.65037760152613600 -0.62789121743558818 -0.59861419911016822 -0.35186473338517216 -27.370453289482143 -20.676598382378153 -11.393543839804183 -2.6751593608288591 -1.5224335059055580 -0.82029468994864363 -0.65916564388417864 -0.64855079482801403 -0.59694347573165929 -0.43084699590312187 -27.359028056151121 -20.642197531761052 -11.371489565581847 -2.6681194445667291 -1.4869839992308200 -0.79418403741107346 -0.66223147055678400 -0.62861750307075781 -0.61007742056957759 -0.33427983846874743 -0.66656179615873268 -0.61925152284049145 -0.42663151668977062 8.2527400997871921E-003 7.7442158235124348E-002 0.12106508848740352 0.15759588501303767 0.26106313355406929 0.27365178422802705 0.35345796384333122 0.38816724249301854 0.42944179819893158 0.46889315063983822 0.51575600343147265 0.56967813487767460 0.60189136493338147 0.65763496154918843 0.72090140990844420 0.77190024675209723 0.79014148269743323 0.84630033797651527 0.89198374459969965 0.89942244282741468 0.97476946019590271 1.0968831971035511 1.1183570445937172 1.1571294852802088 1.3015762316631958 1.3456612447769492 1.4525689990358497 1.5075438638065044 1.6674346183389768 1.7978686302717450 1.8390696847146668 1.9160723182808526 2.0158418626260777 2.1981691042293967 2.2798752298822045 2.3325912561933948 2.3990641884212569 2.4396466756452857 2.4966851369707741 2.5286465175289905 2.6596769269700111 2.7418956248671238 2.8222596293665703 2.8993288578013545 2.9181058275827478 3.1254275403833049 3.1547802590540628 3.2226560749221607 3.2979478755816767 3.3347933342107212 3.3775032858900329 3.4418948154580686 3.5512656522652351 3.6123872590989081 3.7940654797629825 3.8993458970213957 3.9825730154429109 4.0526210852212818 4.1139093310325405 4.6205919403270839 4.6360341193659975 4.8455631162009558 4.9258373636113832 5.0432612335288134 5.1547607781421707 5.5100272736474070 5.5388593129125727 5.6623680642194172 5.9197645756023842 5.9389363198453786 6.3632315280383533 6.7419001876197386 6.7820223110336437 6.8057781107651714 6.8296797517891372 6.9587035565391062 7.0801988185054894 7.2614988097841948 7.3020271426311005 7.4626415165643776 7.5358225378644335 7.9784409173196842 8.0308115037498666 9.0263262448380512 9.2002661865017608 9.4410421554775876 9.7654045478727998 10.180382420641502 14.527698413841197 14.592220393307256 0.10277164087687619 0.12860004239760947 0.17409918109453232 0.39354997375684986 0.42659218822930961 0.45596145253674825 0.54537431027737016 0.57929389220811389 0.71943666108065984 0.74742843999721575 0.83290508370295446 0.88612402221111541 0.94022468606530507 0.97725238949227622 1.0819962801851388 1.1971142494560483 1.2803035682538899 1.4816577824091488 1.5178113823146184 1.7004928034217783 1.8161717793595107 1.8609361543224705 2.1914333311106029 2.2704837442115164 2.3264986081011529 2.3738767644151229 2.4719450181151643 2.5086142407559082 2.6759914488684271 2.7932003490362778 2.9107050668521222 2.9428356308579366 3.1341337310285775 3.1381068380377060 3.1939541315098094 3.2800987007743339 3.3573689018330644 3.3683563591974224 3.5625599304459925 3.7349085549116907 3.8419854071333672 3.9568725327220684 4.1063221186224670 4.5742926045841417 4.6701899333540684 4.8743676081453815 5.3382848978999560 5.5002121716264369 5.5143816242574033 5.5462019128182636 5.9034419560411253 5.9432503699482044 6.7422526514602792 6.7598607140612410 6.7729986335259413 6.8337231751947414 6.9621117508867023 7.2669426045285439 7.3009762168846475 7.4934280951257684 8.2457810260766617 9.0798533782840529 9.1614605975745942 9.6086912844100834 10.280001153528548 14.980169078391908 0.10171406516769538 0.13149560876651614 0.17892341332124290 0.28433743516192411 0.42188086526275093 0.48164920873351796 0.53073462637874491 0.65991012398429283 0.69209678678728015 0.77219168054690646 0.82319974057764611 0.88457798091328510 0.91008489584775909 0.94653329191436941 1.0959843178248678 1.1755264717558445 1.2757219808450224 1.4375765611288991 1.5078839238826502 1.7650138176071604 1.8722216847277142 1.9057193065869678 2.1570545165490724 2.2333678455751622 2.3374445034891100 2.4010973568268490 2.4670557999718055 2.5290017628075732 2.7823614513075157 2.8294215737652202 2.8846061641262484 2.9293837611233049 3.0060237021348786 3.0944701274460207 3.1709260098170153 3.2501918436133757 3.3682606967883291 3.4546951387913647 3.6099978890615128 3.7491938291390223 3.8910056272268108 4.0739315687903428 4.0884467390663701 4.6317158837607924 4.6726261823134090 4.9706273418329294 5.1018941761319443 5.5094057220861892 5.5384408101894778 5.8562729496408705 5.9320029490289476 6.0423077894516171 6.7441442336868009 6.7789712824225701 6.8134408071238912 6.8724210947412887 7.0145000858631219 7.2721267692492351 7.3135279283430110 7.5118918205216936 8.0584903537946531 9.0158693696887351 9.2917842660127512 9.8020002974554892 10.060902555376201 14.631849955460691 0.11743399689707461 0.22519709764562390 0.42238564484096192 0.47037414215986212 0.61561409872494854 0.84151120104808197 0.87071534792290606 0.88958062901246826 1.0078810057878875 1.1375049985668781 1.4647485321679772 1.7543577447039933 1.8116675472765373 1.8691414749954827 2.2624044587401233 2.3036567680466833 2.3956700505548434 2.5011985596178561 2.7194617058905743 2.8811167708114591 2.9356672594599571 3.1301583703999154 3.1978633965608636 3.2818595738756646 3.3251394254507156 3.3714545330153705 3.5135615084097145 3.8775610792898201 4.1041002648953704 4.6486437569064254 4.6821069880312098 5.5092250556574864 5.5391089160048743 5.7660943058717802 5.9071336820375810 5.9273061860805436 6.7316412654283377 6.7452543134409098 6.7696775552742148 6.9924978623419749 7.2696557578927461 7.3005874616348914 9.0194441965145682 9.1629161562409749 9.6684488296077227 + @CHECKOUT-I, Total execution time (CPU/WALL): 670.12/ 136.98 seconds. +--executable xvtran finished with status 0 in 137.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 38.79/ 33.81 seconds. +--executable xintprc finished with status 0 in 34.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.56/ 6.61 seconds. +--executable xfillfc finished with status 0 in 6.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98045 1.98030 1.98021 1.98015 1.96120 1.96113 1.96047 + 1.96022 1.95065 1.93838 1.93813 1.93787 1.93756 1.93696 1.93431 + 1.93147 1.93134 1.93101 1.92828 1.91589 1.89710 1.88744 1.88249 + 1.87757 0.12870 0.11539 0.11270 0.10235 0.08069 0.07712 0.07325 + 0.07046 0.06318 0.02751 0.02648 0.02601 0.02570 0.02345 0.02343 + 0.01807 0.01715 0.01707 0.01469 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01126 0.00978 0.00976 0.00922 0.00919 0.00898 0.00894 + 0.00878 0.00855 0.00840 0.00825 0.00814 0.00805 0.00804 0.00801 + 0.00787 0.00754 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00630 0.00622 0.00586 0.00552 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00424 0.00422 0.00412 0.00369 0.00318 0.00315 0.00299 + 0.00294 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1120.27/ 170.56 seconds. +--executable xdens finished with status 0 in 170.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.55/ 58.56 seconds. +--executable xanti finished with status 0 in 58.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 898.91/ 29.37 seconds. +--executable xbcktrn finished with status 0 in 29.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2937406003 + C #2 y -2.0416581785 + C #2 z 1.4053437238 + C #3 x 2.7032052939 + C #3 z -0.0837427817 + O #4 y 2.6455634400 + O #4 z -1.6992500202 + O #5 x -3.3158754092 + O #5 z 0.0839084778 + + + FE#1 0.0000000000 0.0000000000 0.2937406003 + C #2 1 0.0000000000 -1.0208290892 0.7026718619 + C #2 2 0.0000000000 1.0208290892 0.7026718619 + C #3 1 1.3516026469 0.0000000000 -0.0418713909 + C #3 2 -1.3516026469 0.0000000000 -0.0418713909 + O #4 1 0.0000000000 1.3227817200 -0.8496250101 + O #4 2 0.0000000000 -1.3227817200 -0.8496250101 + O #5 1 -1.6579377046 0.0000000000 0.0419542389 + O #5 2 1.6579377046 0.0000000000 0.0419542389 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2517599814 + C #2 y -22.6132978632 + C #2 z -1.2408267434 + C #3 x 12.0223654557 + C #3 z -6.0737651034 + O #4 y -93.9278360120 + O #4 z 53.7643317622 + O #5 x 109.4118808934 + O #5 z -7.1979799340 + + + FE#1 0.0000000000 0.0000000000 -39.2517599814 + C #2 1 0.0000000000 -11.3066489316 -0.6204133717 + C #2 2 0.0000000000 11.3066489316 -0.6204133717 + C #3 1 6.0111827278 0.0000000000 -3.0368825517 + C #3 2 -6.0111827278 0.0000000000 -3.0368825517 + O #4 1 0.0000000000 -46.9639180060 26.8821658811 + O #4 2 0.0000000000 46.9639180060 26.8821658811 + O #5 1 54.7059404467 0.0000000000 -3.5989899670 + O #5 2 -54.7059404467 0.0000000000 -3.5989899670 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2228510489 + C #2 y -0.7376761641 + C #2 z 0.5293586643 + C #3 x 0.9984103089 + C #3 z -0.0405702744 + O #4 y 1.1572977942 + O #4 z -0.7476084144 + O #5 x -1.4865807045 + O #5 z 0.0359689756 + + + FE#1 0.0000000000 0.0000000000 0.2228510489 + C #2 1 0.0000000000 -0.3688380820 0.2646793321 + C #2 2 0.0000000000 0.3688380820 0.2646793321 + C #3 1 0.4992051544 0.0000000000 -0.0202851372 + C #3 2 -0.4992051544 0.0000000000 -0.0202851372 + O #4 1 0.0000000000 0.5786488971 -0.3738042072 + O #4 2 0.0000000000 -0.5786488971 -0.3738042072 + O #5 1 -0.7432903522 0.0000000000 0.0179844878 + O #5 2 0.7432903522 0.0000000000 0.0179844878 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01370571 -5.11833026 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.26 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.5142543556 + C #2 y 8.1359631659 + C #2 z 2.9834851268 + C #3 x -0.6824325778 + C #3 z 2.1603053554 + O #4 y 52.6441058635 + O #4 z -30.4931084560 + O #5 x -62.1621365208 + O #5 z 3.8350636182 + + + FE#1 0.0000000000 0.0000000000 21.5142543556 + C #2 1 0.0000000000 4.0679815829 1.4917425634 + C #2 2 0.0000000000 -4.0679815829 1.4917425634 + C #3 1 -0.3412162889 0.0000000000 1.0801526777 + C #3 2 0.3412162889 0.0000000000 1.0801526777 + O #4 1 0.0000000000 26.3220529317 -15.2465542280 + O #4 2 0.0000000000 -26.3220529317 -15.2465542280 + O #5 1 -31.0810682604 0.0000000000 1.9175318091 + O #5 2 31.0810682604 0.0000000000 1.9175318091 + + + Evaluation of 2e integral derivatives required 8065.29 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0003633773 + C #2 y 0.0021168109 + C #2 z -0.0012510713 + C #3 x 0.0001809512 + C #3 z 0.0009699557 + O #4 y -0.0017454943 + O #4 z 0.0011124381 + O #5 x 0.0014125258 + O #5 z -0.0004679452 + + + FE#1 0.0000000000 0.0000000000 -0.0003633773 + C #2 1 0.0000000000 0.0010584054 -0.0006255357 + C #2 2 0.0000000000 -0.0010584054 -0.0006255357 + C #3 1 0.0000904756 0.0000000000 0.0004849779 + C #3 2 -0.0000904756 0.0000000000 0.0004849779 + O #4 1 0.0000000000 -0.0008727471 0.0005562191 + O #4 2 0.0000000000 0.0008727471 0.0005562191 + O #5 1 0.0007062629 0.0000000000 -0.0002339726 + O #5 2 -0.0007062629 0.0000000000 -0.0002339726 + + + Molecular gradient norm 0.369E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.69427258 -1.76466519 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8069.50/ 407.95 seconds. +--executable xvdint finished with status 0 in 408.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 12. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8889196657126463E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000363377272524 + 0.000000000000000 0.001058405433079 -0.000625535658910 + 0.000000000000000 -0.001058405433079 -0.000625535658910 + 0.000090475575482 0.000000000000000 0.000484977859828 + -0.000090475575482 0.000000000000000 0.000484977859828 + 0.000000000000000 -0.000872747138159 0.000556219052892 + 0.000000000000000 0.000872747138159 0.000556219052892 + 0.000706262894447 0.000000000000000 -0.000233972617585 + -0.000706262894447 0.000000000000000 -0.000233972617585 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000008 + [RC1 ] 3.366669687668666 -0.001224414634813 + [AC1 ] 1.127433785529884 0.000373771959449 + [RC1 ] 3.366669687668666 -0.001224414634813 + [AC1 ] 1.127433785529884 0.000373771959449 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.455543736523603 0.000077521458477 + [AC2 ] 1.597443986746714 -0.001683597428055 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.455543736523603 0.000077521458477 + [AC2 ] 1.597443986746714 -0.001683597428055 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.539485858905454 0.001032158458344 + [AO1 ] 1.076505666989844 -0.000418812931540 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.539485858905454 0.001032158458344 + [AO1 ] 1.076505666989844 -0.000418812931540 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.621900998745674 0.000711792401684 + [AO2 ] 1.595341150408102 0.001217528270190 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.621900998745674 0.000711792401684 + [AO2 ] 1.595341150408102 0.001217528270190 + [D180 ] 3.141592653589793 0.000000000000000 + 11 -1 0 **** + Hessian from cycle 11 read. + BFGS update using last two gradients and previous step. + Optimization cycle 12. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.527998 -0.260259 -0.070191 0.130226 -0.735690 + AC1 -0.260259 1.206033 -0.085128 0.028271 0.356616 + RC2 -0.070191 -0.085128 1.562059 -0.026135 -0.229199 + AC2 0.130226 0.028271 -0.026135 1.388804 -0.200119 + RO1 -0.735690 0.356616 -0.229199 -0.200119 1.410891 + AO1 0.289522 -0.779301 0.110166 0.033297 -0.292228 + RO2 -0.235194 0.115567 -0.911638 -0.050997 -0.109037 + AO2 -0.193808 0.028215 -0.112116 -0.944395 0.028425 + + AO1 RO2 AO2 + RC1 0.289522 -0.235194 -0.193808 + AC1 -0.779301 0.115567 0.028215 + RC2 0.110166 -0.911638 -0.112116 + AC2 0.033297 -0.050997 -0.944395 + RO1 -0.292228 -0.109037 0.028425 + AO1 0.878710 -0.054928 -0.036544 + RO2 -0.054928 1.492557 -0.091600 + AO2 -0.036544 -0.091600 0.940562 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.240445 0.019526 0.359090 0.468659 0.519950 + AC1 -0.178342 -0.589645 0.088874 -0.091779 0.602375 + RC2 0.297549 -0.002952 0.434886 -0.454082 -0.009257 + AC2 0.482694 -0.165545 -0.359265 0.014812 -0.137638 + RO1 0.274110 -0.019818 0.387768 0.597431 -0.322149 + AO1 -0.165665 -0.753711 0.133041 0.074479 -0.464164 + RO2 0.312441 -0.002931 0.459027 -0.450215 -0.087124 + AO2 0.623419 -0.236731 -0.407664 -0.019009 0.144735 + + 6 7 8 + RC1 0.155673 0.244669 0.488644 + AC1 -0.316437 -0.076223 -0.367958 + RC2 -0.174434 -0.608459 0.339714 + AC2 -0.671735 0.293455 0.232427 + RO1 -0.192209 -0.236690 -0.469508 + AO1 0.238090 0.079888 0.320485 + RO2 0.142373 0.602393 -0.313423 + AO2 0.529223 -0.229581 -0.187146 + The eigenvalues of the Hessian matrix: + 0.04931 0.24991 0.48048 0.99307 1.37608 2.05094 + 2.34885 2.85897 + Gradients along Hessian eigenvectors: + 0.00026 0.00006 0.00058 -0.00060 -0.00029 0.00178 + -0.00141 -0.00307 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00398. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0012244146 -0.0002867058 1.7815648666 1.7812781608 + AC1 0.0003737720 0.0350127663 64.5971975913 64.6322103576 + RC2 0.0000775215 -0.0008268992 1.8285949877 1.8277680884 + AC2 -0.0016835974 -0.0437309133 91.5267984491 91.4830675359 + RO1 0.0010321585 -0.0007797730 2.9313696622 2.9305898892 + AO1 -0.0004188129 0.0409451575 61.6792313404 61.7201764979 + RO2 0.0007117924 -0.0009651073 2.9749818759 2.9740167685 + AO2 0.0012175283 -0.1422300561 91.4063148019 91.2640847458 +-------------------------------------------------------------------------- + Minimum force: 0.000077521 / RMS force: 0.000981656 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264154743 0.0403596198 0.0510836989 + Rotational constants (in MHz): + 791.9161092071 1209.9511324749 1531.4509788972 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 -0.00000000 -0.66959218 + X 0 -0.00000000 -0.00000000 1.69256597 + C 6 -0.00000000 -3.04155334 0.77254868 + C 6 0.00000000 3.04155334 0.77254868 + C 6 3.45282410 -0.00000000 -0.75898646 + C 6 -3.45282410 0.00000000 -0.75898646 + O 8 -0.00000000 -4.87701867 1.95419690 + O 8 0.00000000 4.87701867 1.95419690 + O 8 5.61870948 -0.00000000 -0.79357474 + O 8 -5.61870948 0.00000000 -0.79357474 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78128 1.68154 0.00000 + C [ 4] 1.78128 1.68154 3.21904 0.00000 + C [ 5] 1.82777 2.24087 2.56630 2.56630 0.00000 + C [ 6] 1.82777 2.24087 2.56630 2.56630 3.65431 + O [ 7] 2.93059 2.58452 1.15516 4.23673 3.47282 + O [ 8] 2.93059 2.58452 4.23673 1.15516 3.47282 + O [ 9] 2.97402 3.25135 3.48107 3.48107 1.14628 + O [10] 2.97402 3.25135 3.48107 3.48107 4.80048 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47282 0.00000 + O [ 8] 3.47282 5.16161 0.00000 + O [ 9] 4.80048 4.19706 4.19706 0.00000 + O [10] 1.14628 4.19706 4.19706 5.94659 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510836989 0.0403596198 0.0264154743 + Rotational constants (in MHz): + 1531.4509788972 1209.9511324749 791.9161092071 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 -0.000000000000000 -0.669592176797819 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 586.8262250489 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.34/ 0.11 SECONDS. + @TWOEL-I, 24936046 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102494554 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52977001 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82606597 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263014198. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3523.49/ 150.46 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3525.41/ 150.60 seconds. +--executable xvmol finished with status 0 in 150.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.77/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.039 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + 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-1713.328819611862855 0.1243577907D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 150 -1713.328819611846029 0.1403617667D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 151 -1713.328819611850122 0.2148449196D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 152 -1713.328819611866038 0.9139264900D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 153 -1713.328819611869676 0.2841777924D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 154 -1713.328819611869221 0.1291987628D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000426 + E(SCF)= -1713.328819611856488 0.7506173461D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080875249 -7110.5545551604 A1 A1 (1) + 2 2 -31.8799115372 -867.4964955961 A1 A1 (1) + 3 109 -27.3704484381 -744.7877662780 B1 B1 (2) + 4 185 -27.3590128030 -744.4765868292 B2 B2 (3) + 5 3 -27.3472525342 -744.1565736439 A1 A1 (1) + 6 110 -20.6764462675 -562.6347067350 E B1 (2) + 7 4 -20.6764458973 -562.6346966605 E A1 (1) + 8 186 -20.6422352955 -561.7037788586 E B2 (3) + 9 5 -20.6422351785 -561.7037756764 E A1 (1) + 10 111 -11.3933744033 -310.0294791091 E B1 (2) + 11 6 -11.3933732599 -310.0294479953 E A1 (1) + 12 187 -11.3713463863 -309.4300662906 E B2 (3) + 13 7 -11.3713456788 -309.4300470410 E A1 (1) + 14 8 -4.0810841332 -111.0519450363 A1 A1 (1) + 15 112 -2.6751911473 -72.7956519783 B1 B1 (2) + 16 188 -2.6681279039 -72.6034513538 B2 B2 (3) + 17 9 -2.6494860886 -72.0961817707 A1 A1 (1) + 18 10 -1.5225085143 -41.4295629121 A1 A1 (1) + 19 113 -1.5223947018 -41.4264659160 B1 B1 (2) + 20 11 -1.4875233098 -40.4775671003 A1 A1 (1) + 21 189 -1.4873886376 -40.4739024835 B2 B2 (3) + 22 12 -0.8444953991 -22.9798880834 A1 A1 (1) + 23 114 -0.8201943222 -22.3186221643 B1 B1 (2) + 24 13 -0.7963622649 -21.6701189168 A1 A1 (1) + 25 190 -0.7942469219 -21.6125575058 B2 B2 (3) + 26 14 -0.7115685613 -19.3627649363 A1 A1 (1) + 27 261 -0.6666313506 -18.1399612686 A2 A2 (4) + 28 191 -0.6622677783 -18.0212224287 B2 B2 (3) + 29 115 -0.6592696891 -17.9396402729 B1 B1 (2) + 30 15 -0.6503430762 -17.6967347891 A1 A1 (1) + 31 116 -0.6484924989 -17.6463780191 B1 B1 (2) + 32 192 -0.6288307611 -17.1113549351 B2 B2 (3) + 33 16 -0.6281108876 -17.0917661814 A1 A1 (1) + 34 262 -0.6194360141 -16.8557108721 A2 A2 (4) + 35 193 -0.6100886973 -16.6013574498 B2 B2 (3) + 36 17 -0.5986921978 -16.2912429335 A1 A1 (1) + 37 117 -0.5970384554 -16.2462423136 B1 B1 (2) + 38 118 -0.4307308709 -11.7207828700 B1 B1 (2) + 39 263 -0.4265264580 -11.6063749777 A2 A2 (4) + 40 18 -0.3518722000 -9.5749293426 A1 A1 (1) + 41 194 -0.3343766025 -9.0988499309 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082446285 0.2243477467 A1 A1 (1) + 43 20 0.0775665947 2.1106943475 A1 A1 (1) + 44 195 0.1017194410 2.7679267070 B2 B2 (3) + 45 119 0.1027854005 2.7969329397 B1 B1 (2) + 46 264 0.1176932521 3.2025962063 A2 A2 (4) + 47 21 0.1210557246 3.2940937352 A1 A1 (1) + 48 120 0.1286112891 3.4996910974 B1 B1 (2) + 49 196 0.1316420472 3.5821622167 B2 B2 (3) + 50 22 0.1577677999 4.2930800904 A1 A1 (1) + 51 121 0.1745610790 4.7500484487 B1 B1 (2) + 52 197 0.1790648130 4.8726012791 B2 B2 (3) + 53 265 0.2254771011 6.1355438455 A2 A2 (4) + 54 23 0.2614687499 7.1149263994 A1 A1 (1) + 55 24 0.2734960375 7.4422055359 A1 A1 (1) + 56 198 0.2845241607 7.7422960228 B2 B2 (3) + 57 25 0.3533874707 9.6161619538 A1 A1 (1) + 58 26 0.3883231680 10.5668106081 A1 A1 (1) + 59 122 0.3937672548 10.7149517401 B1 B1 (2) + 60 199 0.4219167847 11.4809393914 B2 B2 (3) + 61 266 0.4225882323 11.4992104086 A2 A2 (4) + 62 123 0.4264892369 11.6053621421 B1 B1 (2) + 63 27 0.4293827509 11.6840986612 A1 A1 (1) + 64 124 0.4558816571 12.4051705576 B1 B1 (2) + 65 28 0.4689323890 12.7602990270 A1 A1 (1) + 66 267 0.4703364862 12.7985064523 A2 A2 (4) + 67 200 0.4816105005 13.1052879782 B2 B2 (3) + 68 29 0.5157012153 14.0329434895 A1 A1 (1) + 69 201 0.5305871068 14.4380091893 B2 B2 (3) + 70 125 0.5452300047 14.8364626981 B1 B1 (2) + 71 30 0.5697468790 15.5036007662 A1 A1 (1) + 72 126 0.5793032143 15.7636418693 B1 B1 (2) + 73 31 0.6018852625 16.3781306409 A1 A1 (1) + 74 268 0.6156024767 16.7513950168 A2 A2 (4) + 75 32 0.6580440869 17.9062899440 A1 A1 (1) + 76 202 0.6602641537 17.9667010325 B2 B2 (3) + 77 203 0.6919498298 18.8289121132 B2 B2 (3) + 78 127 0.7196735615 19.5833132038 B1 B1 (2) + 79 33 0.7211624242 19.6238272199 A1 A1 (1) + 80 128 0.7477758814 20.3480162073 B1 B1 (2) + 81 204 0.7722088677 21.0128715642 B2 B2 (3) + 82 34 0.7723044021 21.0154711865 A1 A1 (1) + 83 35 0.7901360484 21.5006949500 A1 A1 (1) + 84 205 0.8230564400 22.3965043482 B2 B2 (3) + 85 129 0.8333350568 22.6761997316 B1 B1 (2) + 86 269 0.8412558733 22.8917361071 A2 A2 (4) + 87 36 0.8466394557 23.0382308298 A1 A1 (1) + 88 270 0.8711238139 23.7044840878 A2 A2 (4) + 89 206 0.8846931589 24.0737247385 B2 B2 (3) + 90 130 0.8863229780 24.1180743714 B1 B1 (2) + 91 271 0.8893471109 24.2003652112 A2 A2 (4) + 92 37 0.8923270787 24.2814542559 A1 A1 (1) + 93 38 0.8993344892 24.4721355904 A1 A1 (1) + 94 207 0.9100547967 24.7638499868 B2 B2 (3) + 95 131 0.9406939200 25.5975829200 B1 B1 (2) + 96 208 0.9474781134 25.7821902071 B2 B2 (3) + 97 39 0.9754481898 26.5432946806 A1 A1 (1) + 98 132 0.9766839108 26.5769203576 B1 B1 (2) + 99 272 1.0081225458 27.4324091085 A2 A2 (4) + 100 133 1.0830604887 29.4715742027 B1 B1 (2) + 101 40 1.0956565819 29.8143313241 A1 A1 (1) + 102 209 1.0965751478 29.8393267734 B2 B2 (3) + 103 41 1.1183805430 30.4326817429 A1 A1 (1) + 104 273 1.1380586099 30.9681491667 A2 A2 (4) + 105 42 1.1575917014 31.4996716081 A1 A1 (1) + 106 210 1.1756543054 31.9911800492 B2 B2 (3) + 107 134 1.1955214408 32.5317922876 B1 B1 (2) + 108 211 1.2756053678 34.7109867303 B2 B2 (3) + 109 135 1.2819028914 34.8823510594 B1 B1 (2) + 110 43 1.3029976785 35.4563693989 A1 A1 (1) + 111 44 1.3455027110 36.6129901339 A1 A1 (1) + 112 212 1.4376706931 39.1210084331 B2 B2 (3) + 113 45 1.4534636459 39.5507565262 A1 A1 (1) + 114 274 1.4648832071 39.8614985855 A2 A2 (4) + 115 136 1.4820274839 40.3280180738 B1 B1 (2) + 116 46 1.5075893866 41.0235928076 A1 A1 (1) + 117 213 1.5080410220 41.0358824334 B2 B2 (3) + 118 137 1.5181647693 41.3113636012 B1 B1 (2) + 119 47 1.6677844708 45.3827226641 A1 A1 (1) + 120 138 1.7004304355 46.2710645242 B1 B1 (2) + 121 275 1.7550296921 47.7567858288 A2 A2 (4) + 122 214 1.7648645222 48.0244051629 B2 B2 (3) + 123 48 1.7984900726 48.9394029066 A1 A1 (1) + 124 276 1.8123914866 49.3176796131 A2 A2 (4) + 125 139 1.8168008192 49.4376636530 B1 B1 (2) + 126 49 1.8390690648 50.0436134217 A1 A1 (1) + 127 140 1.8611343676 50.6440408348 B1 B1 (2) + 128 277 1.8689373876 50.8563718036 A2 A2 (4) + 129 215 1.8725700376 50.9552212356 B2 B2 (3) + 130 216 1.9070249495 51.8927870538 B2 B2 (3) + 131 50 1.9164894943 52.1503304120 A1 A1 (1) + 132 51 2.0163893782 54.8687444535 A1 A1 (1) + 133 217 2.1575973853 58.7112096730 B2 B2 (3) + 134 141 2.1920596348 59.6489751581 B1 B1 (2) + 135 52 2.1983874183 59.8211629003 A1 A1 (1) + 136 218 2.2336342818 60.7802788173 B2 B2 (3) + 137 278 2.2624833158 61.5653009433 A2 A2 (4) + 138 142 2.2707660560 61.7906857602 B1 B1 (2) + 139 53 2.2804412057 62.0539599707 A1 A1 (1) + 140 279 2.3038377169 62.6906114047 A2 A2 (4) + 141 143 2.3259685154 63.2928210488 B1 B1 (2) + 142 54 2.3324440838 63.4690302228 A1 A1 (1) + 143 219 2.3376043325 63.6094477285 B2 B2 (3) + 144 144 2.3740475375 64.6011177522 B1 B1 (2) + 145 280 2.3958495080 65.1943795320 A2 A2 (4) + 146 55 2.3991169848 65.2832920942 A1 A1 (1) + 147 220 2.4008013036 65.3291247386 B2 B2 (3) + 148 56 2.4397302568 66.3884354093 A1 A1 (1) + 149 221 2.4667165282 67.1227691869 B2 B2 (3) + 150 145 2.4725538751 67.2816114735 B1 B1 (2) + 151 57 2.4971263832 67.9502634129 A1 A1 (1) + 152 281 2.5011921379 68.0608982226 A2 A2 (4) + 153 146 2.5089033427 68.2707307724 B1 B1 (2) + 154 58 2.5290741342 68.8196059126 A1 A1 (1) + 155 222 2.5291081022 68.8205302295 B2 B2 (3) + 156 59 2.6589237874 72.3529946104 A1 A1 (1) + 157 147 2.6762560556 72.8246296059 B1 B1 (2) + 158 282 2.7192542556 73.9946701103 A2 A2 (4) + 159 60 2.7417574944 74.6070143705 A1 A1 (1) + 160 223 2.7823303317 75.7110574003 B2 B2 (3) + 161 148 2.7932377506 76.0078633597 B1 B1 (2) + 162 61 2.8237930314 76.8393148205 A1 A1 (1) + 163 224 2.8294481286 76.9931978369 B2 B2 (3) + 164 283 2.8812335130 78.4023497873 A2 A2 (4) + 165 225 2.8845964548 78.4938600854 B2 B2 (3) + 166 62 2.8995657427 78.9011951169 A1 A1 (1) + 167 149 2.9108011746 79.2069267626 B1 B1 (2) + 168 63 2.9181759161 79.4076036806 A1 A1 (1) + 169 226 2.9296144363 79.7188616401 B2 B2 (3) + 170 284 2.9357272633 79.8852001189 A2 A2 (4) + 171 150 2.9429773731 80.0824856375 B1 B1 (2) + 172 227 3.0056103063 81.7868143955 B2 B2 (3) + 173 228 3.0945214910 84.2062107302 B2 B2 (3) + 174 64 3.1257473765 85.0559102732 A1 A1 (1) + 175 285 3.1298024037 85.1662531727 A2 A2 (4) + 176 151 3.1344242140 85.2920190267 B1 B1 (2) + 177 152 3.1373282368 85.3710415026 B1 B1 (2) + 178 65 3.1547795836 85.8459167910 A1 A1 (1) + 179 229 3.1721200539 86.3177749764 B2 B2 (3) + 180 153 3.1957433459 86.9605974334 B1 B1 (2) + 181 286 3.1981675776 87.0265641317 A2 A2 (4) + 182 66 3.2227047139 87.6942535546 A1 A1 (1) + 183 230 3.2502563469 88.4439716044 B2 B2 (3) + 184 154 3.2802987975 89.2614682451 B1 B1 (2) + 185 287 3.2817355370 89.3005639140 A2 A2 (4) + 186 67 3.2979745224 89.7424491726 A1 A1 (1) + 187 288 3.3257697113 90.4987947148 A2 A2 (4) + 188 68 3.3352330075 90.7563040948 A1 A1 (1) + 189 155 3.3573858331 91.3591131271 B1 B1 (2) + 190 156 3.3688607568 91.6713616758 B1 B1 (2) + 191 231 3.3689690744 91.6743091452 B2 B2 (3) + 192 289 3.3721180626 91.7599974728 A2 A2 (4) + 193 69 3.3786836573 91.9386563863 A1 A1 (1) + 194 70 3.4427806724 93.6828248382 A1 A1 (1) + 195 232 3.4550365699 94.0163247649 B2 B2 (3) + 196 290 3.5148637497 95.6443050920 A2 A2 (4) + 197 71 3.5518779817 96.6515135491 A1 A1 (1) + 198 157 3.5625753475 96.9426036731 B1 B1 (2) + 199 233 3.6112008900 98.2657719521 B2 B2 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A1 (1) + 263 92 6.8069182731 185.2256629028 A1 A1 (1) + 264 249 6.8150221940 185.4461817998 B2 B2 (3) + 265 93 6.8310412014 185.8820811518 A1 A1 (1) + 266 174 6.8348769978 185.9864584777 B1 B1 (2) + 267 250 6.8735237052 187.0380888514 B2 B2 (3) + 268 94 6.9605385838 189.4058840733 A1 A1 (1) + 269 175 6.9632904723 189.4807667685 B1 B1 (2) + 270 303 6.9939768096 190.3157844578 A2 A2 (4) + 271 251 7.0155704502 190.9033772901 B2 B2 (3) + 272 95 7.0807932121 192.6781788703 A1 A1 (1) + 273 96 7.2617522640 197.6023250115 A1 A1 (1) + 274 176 7.2671918196 197.7503428442 B1 B1 (2) + 275 304 7.2698461907 197.8225719555 A2 A2 (4) + 276 252 7.2722919725 197.8891250594 B2 B2 (3) + 277 305 7.3005795132 198.6588681760 A2 A2 (4) + 278 177 7.3010700719 198.6722169563 B1 B1 (2) + 279 97 7.3020542847 198.6989987485 A1 A1 (1) + 280 253 7.3136119738 199.0134994580 B2 B2 (3) + 281 98 7.4629529054 203.0772728039 A1 A1 (1) + 282 178 7.4938662356 203.9184672863 B1 B1 (2) + 283 254 7.5122129146 204.4177058006 B2 B2 (3) + 284 99 7.5362230624 205.0710551382 A1 A1 (1) + 285 100 7.9795721866 217.1351981389 A1 A1 (1) + 286 101 8.0316482824 218.5522607455 A1 A1 (1) + 287 255 8.0602634613 219.3309193514 B2 B2 (3) + 288 179 8.2468805721 224.4090291015 B1 B1 (2) + 289 256 9.0159142265 245.3354987179 B2 B2 (3) + 290 306 9.0196608227 245.4374487839 A2 A2 (4) + 291 102 9.0265337353 245.6244702439 A1 A1 (1) + 292 180 9.0800935335 247.0819064475 B1 B1 (2) + 293 181 9.1621797025 249.3155846655 B1 B1 (2) + 294 307 9.1639064508 249.3625718756 A2 A2 (4) + 295 103 9.2009141075 250.3696014108 A1 A1 (1) + 296 257 9.2923789795 252.8584871080 B2 B2 (3) + 297 104 9.4425639883 256.9452289645 A1 A1 (1) + 298 182 9.6094706948 261.4869913478 B1 B1 (2) + 299 308 9.6687864278 263.1010544999 A2 A2 (4) + 300 105 9.7661546431 265.7505783365 A1 A1 (1) + 301 258 9.8023702938 266.7360562925 B2 B2 (3) + 302 259 10.0624109867 273.8121232872 B2 B2 (3) + 303 106 10.1809243255 277.0370351882 A1 A1 (1) + 304 183 10.2816733829 279.7785564159 B1 B1 (2) + 305 107 14.5365396946 395.5593549396 A1 A1 (1) + 306 108 14.5997512028 397.2794275232 A1 A1 (1) + 307 260 14.6458345895 398.5334202289 B2 B2 (3) + 308 184 14.9846436522 407.7528835320 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 732.67/ 208.42 seconds. +--executable xvscf finished with status 0 in 208.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24936046 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52977001 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102494554 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82606597 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225085 1 147 3.1344242 2 + 2 -1.4875233 1 148 3.1373282 2 + 3 -0.8444954 1 149 3.1957433 2 + 4 -0.7963623 1 150 3.2802988 2 + 5 -0.7115686 1 151 3.3573858 2 + 6 -0.6503431 1 152 3.3688608 2 + 7 -0.6281109 1 153 3.5625753 2 + 8 -0.5986922 1 154 3.7369919 2 + 9 -0.3518722 1 155 3.8411613 2 + 10 -1.5223947 2 156 3.9572978 2 + 11 -0.8201943 2 157 4.1074191 2 + 12 -0.6592697 2 158 4.5741117 2 + 13 -0.6484925 2 159 4.6708730 2 + 14 -0.5970385 2 160 4.8757830 2 + 15 -0.4307309 2 161 5.3414089 2 + 16 -1.4873886 3 162 5.5002229 2 + 17 -0.7942469 3 163 5.5145501 2 + 18 -0.6622678 3 164 5.5462018 2 + 19 -0.6288308 3 165 5.9037355 2 + 20 -0.6100887 3 166 5.9439667 2 + 21 -0.3343766 3 167 6.7423823 2 + 22 -0.6666314 4 168 6.7610771 2 + 23 -0.6194360 4 169 6.7730510 2 + 24 -0.4265265 4 170 6.8348770 2 + 25 0.0082446 1 171 6.9632905 2 + 26 0.0775666 1 172 7.2671918 2 + 27 0.1210557 1 173 7.3010701 2 + 28 0.1577678 1 174 7.4938662 2 + 29 0.2614687 1 175 8.2468806 2 + 30 0.2734960 1 176 9.0800935 2 + 31 0.3533875 1 177 9.1621797 2 + 32 0.3883232 1 178 9.6094707 2 + 33 0.4293828 1 179 10.2816734 2 + 34 0.4689324 1 180 14.9846437 2 + 35 0.5157012 1 181 0.1017194 3 + 36 0.5697469 1 182 0.1316420 3 + 37 0.6018853 1 183 0.1790648 3 + 38 0.6580441 1 184 0.2845242 3 + 39 0.7211624 1 185 0.4219168 3 + 40 0.7723044 1 186 0.4816105 3 + 41 0.7901360 1 187 0.5305871 3 + 42 0.8466395 1 188 0.6602642 3 + 43 0.8923271 1 189 0.6919498 3 + 44 0.8993345 1 190 0.7722089 3 + 45 0.9754482 1 191 0.8230564 3 + 46 1.0956566 1 192 0.8846932 3 + 47 1.1183805 1 193 0.9100548 3 + 48 1.1575917 1 194 0.9474781 3 + 49 1.3029977 1 195 1.0965751 3 + 50 1.3455027 1 196 1.1756543 3 + 51 1.4534636 1 197 1.2756054 3 + 52 1.5075894 1 198 1.4376707 3 + 53 1.6677845 1 199 1.5080410 3 + 54 1.7984901 1 200 1.7648645 3 + 55 1.8390691 1 201 1.8725700 3 + 56 1.9164895 1 202 1.9070249 3 + 57 2.0163894 1 203 2.1575974 3 + 58 2.1983874 1 204 2.2336343 3 + 59 2.2804412 1 205 2.3376043 3 + 60 2.3324441 1 206 2.4008013 3 + 61 2.3991170 1 207 2.4667165 3 + 62 2.4397303 1 208 2.5291081 3 + 63 2.4971264 1 209 2.7823303 3 + 64 2.5290741 1 210 2.8294481 3 + 65 2.6589238 1 211 2.8845965 3 + 66 2.7417575 1 212 2.9296144 3 + 67 2.8237930 1 213 3.0056103 3 + 68 2.8995657 1 214 3.0945215 3 + 69 2.9181759 1 215 3.1721201 3 + 70 3.1257474 1 216 3.2502563 3 + 71 3.1547796 1 217 3.3689691 3 + 72 3.2227047 1 218 3.4550366 3 + 73 3.2979745 1 219 3.6112009 3 + 74 3.3352330 1 220 3.7496795 3 + 75 3.3786837 1 221 3.8917256 3 + 76 3.4427807 1 222 4.0752252 3 + 77 3.5518780 1 223 4.0892056 3 + 78 3.6130537 1 224 4.6320436 3 + 79 3.7944750 1 225 4.6730692 3 + 80 3.8994826 1 226 4.9731274 3 + 81 3.9816330 1 227 5.1020983 3 + 82 4.0552072 1 228 5.5095326 3 + 83 4.1159228 1 229 5.5383958 3 + 84 4.6214914 1 230 5.8567621 3 + 85 4.6362172 1 231 5.9327572 3 + 86 4.8470665 1 232 6.0434428 3 + 87 4.9265508 1 233 6.7442942 3 + 88 5.0441158 1 234 6.7791234 3 + 89 5.1556877 1 235 6.8150222 3 + 90 5.5101501 1 236 6.8735237 3 + 91 5.5388208 1 237 7.0155705 3 + 92 5.6640014 1 238 7.2722920 3 + 93 5.9201856 1 239 7.3136120 3 + 94 5.9397249 1 240 7.5122129 3 + 95 6.3640044 1 241 8.0602635 3 + 96 6.7420549 1 242 9.0159142 3 + 97 6.7824874 1 243 9.2923790 3 + 98 6.8069183 1 244 9.8023703 3 + 99 6.8310412 1 245 10.0624110 3 + 100 6.9605386 1 246 14.6458346 3 + 101 7.0807932 1 247 0.1176933 4 + 102 7.2617523 1 248 0.2254771 4 + 103 7.3020543 1 249 0.4225882 4 + 104 7.4629529 1 250 0.4703365 4 + 105 7.5362231 1 251 0.6156025 4 + 106 7.9795722 1 252 0.8412559 4 + 107 8.0316483 1 253 0.8711238 4 + 108 9.0265337 1 254 0.8893471 4 + 109 9.2009141 1 255 1.0081225 4 + 110 9.4425640 1 256 1.1380586 4 + 111 9.7661546 1 257 1.4648832 4 + 112 10.1809243 1 258 1.7550297 4 + 113 14.5365397 1 259 1.8123915 4 + 114 14.5997512 1 260 1.8689374 4 + 115 0.1027854 2 261 2.2624833 4 + 116 0.1286113 2 262 2.3038377 4 + 117 0.1745611 2 263 2.3958495 4 + 118 0.3937673 2 264 2.5011921 4 + 119 0.4264892 2 265 2.7192543 4 + 120 0.4558817 2 266 2.8812335 4 + 121 0.5452300 2 267 2.9357273 4 + 122 0.5793032 2 268 3.1298024 4 + 123 0.7196736 2 269 3.1981676 4 + 124 0.7477759 2 270 3.2817355 4 + 125 0.8333351 2 271 3.3257697 4 + 126 0.8863230 2 272 3.3721181 4 + 127 0.9406939 2 273 3.5148637 4 + 128 0.9766839 2 274 3.8783081 4 + 129 1.0830605 2 275 4.1052294 4 + 130 1.1955214 2 276 4.6488643 4 + 131 1.2819029 2 277 4.6827175 4 + 132 1.4820275 2 278 5.5093523 4 + 133 1.5181648 2 279 5.5390667 4 + 134 1.7004304 2 280 5.7669649 4 + 135 1.8168008 2 281 5.9074719 4 + 136 1.8611344 2 282 5.9278079 4 + 137 2.1920596 2 283 6.7326262 4 + 138 2.2707661 2 284 6.7454368 4 + 139 2.3259685 2 285 6.7697273 4 + 140 2.3740475 2 286 6.9939768 4 + 141 2.4725539 2 287 7.2698462 4 + 142 2.5089033 2 288 7.3005795 4 + 143 2.6762561 2 289 9.0196608 4 + 144 2.7932378 2 290 9.1639065 4 + 145 2.9108012 2 291 9.6687864 4 + 146 2.9429774 2 +------------------------------------------------------------------------ + -1.5225085142906252 -1.4875233098344842 -0.84449539906032400 -0.79636226494651197 -0.71156856127567691 -0.65034307624170806 -0.62811088764390133 -0.59869219781994121 -0.35187220002263492 -1.5223947017703390 -0.82019432221601130 -0.65926968905681527 -0.64849249888201799 -0.59703845537092315 -0.43073087088945600 -1.4873886376366992 -0.79424692188757817 -0.66226777829799222 -0.62883076113934622 -0.61008869728520987 -0.33437660251099161 -0.66663135063652390 -0.61943601412360572 -0.42652645795827188 8.2446284853775753E-003 7.7566594704858272E-002 0.12105572461186663 0.15776779986789946 0.26146874985369889 0.27349603754183749 0.35338747069223631 0.38832316802071948 0.42938275094190015 0.46893238904507406 0.51570121530444035 0.56974687902730203 0.60188526250858465 0.65804408694560235 0.72116242424810950 0.77230440208091056 0.79013604835807372 0.84663945566827692 0.89232707867121508 0.89933448919923042 0.97544818984135184 1.0956565818719468 1.1183805430086646 1.1575917014222172 1.3029976784970827 1.3455027109668591 1.4534636458868107 1.5075893865667322 1.6677844708201315 1.7984900725982795 1.8390690648113668 1.9164894943202690 2.0163893781867319 2.1983874182719285 2.2804412057454386 2.3324440837794902 2.3991169847773657 2.4397302567619557 2.4971263832498805 2.5290741341935585 2.6589237874014944 2.7417574944195562 2.8237930314301365 2.8995657426569230 2.9181759160615504 3.1257473764883015 3.1547795835679464 3.2227047138879619 3.2979745224066002 3.3352330074775405 3.3786836573060568 3.4427806723774124 3.5518779816666699 3.6130537209753735 3.7944749927928592 3.8994826034499090 3.9816330221528671 4.0552071924361659 4.1159228074153082 4.6214914110437997 4.6362172058831552 4.8470664636031531 4.9265507908151775 5.0441158147219207 5.1556877041597753 5.5101500751631365 5.5388207661019715 5.6640014010115243 5.9201855671891606 5.9397248714377771 6.3640043677089952 6.7420548759814203 6.7824874152307890 6.8069182731377893 6.8310412013753439 6.9605385837631664 7.0807932120906818 7.2617522639994663 7.3020542846962586 7.4629529053589696 7.5362230623737778 7.9795721866481450 8.0316482823702149 9.0265337352867636 9.2009141075431948 9.4425639882933616 9.7661546430767920 10.180924325522543 14.536539694618677 14.599751202769530 0.10278540045521573 0.12861128910625869 0.17456107904770526 0.39376725477866859 0.42648923693217489 0.45588165714628520 0.54523000466348459 0.57930321430463594 0.71967356146334960 0.74777588144549545 0.83333505681238818 0.88632297802950366 0.94069392003012497 0.97668391080725026 1.0830604886726798 1.1955214407646415 1.2819028913970130 1.4820274839033218 1.5181647692769018 1.7004304354554594 1.8168008192099490 1.8611343675662237 2.1920596347954073 2.2707660559521980 2.3259685153982801 2.3740475374798886 2.4725538751356075 2.5089033427244178 2.6762560556142860 2.7932377506268891 2.9108011745777249 2.9429773731204349 3.1344242140476481 3.1373282367782926 3.1957433459039732 3.2802987974922595 3.3573858331330961 3.3688607568478166 3.5625753475310074 3.7369918588566859 3.8411612684140235 3.9572977689028650 4.1074191077868365 4.5741116857413271 4.6708730060171284 4.8757830386306757 5.3414088722262250 5.5002229447094635 5.5145500928806577 5.5462018482265343 5.9037355383643195 5.9439666825110828 6.7423823462548702 6.7610770962016655 6.7730510000937940 6.8348769977518407 6.9632904723435169 7.2671918195902121 7.3010700718845634 7.4938662356402252 8.2468805721021230 9.0800935334847228 9.1621797025379692 9.6094706948179613 10.281673382909599 14.984643652186200 0.10171944095138089 0.13164204715448957 0.17906481296893911 0.28452416067984954 0.42191678470100447 0.48161050048745918 0.53058710676491294 0.66026415373131264 0.69194982983585329 0.77220886771198416 0.82305643998171762 0.88469315891161127 0.91005479665564937 0.94747811341006816 1.0965751477900969 1.1756543053669566 1.2756053678012367 1.4376706931086216 1.5080410220302247 1.7648645222089896 1.8725700375677250 1.9070249494858149 2.1575973852563384 2.2336342817931576 2.3376043324766136 2.4008013035679441 2.4667165281620811 2.5291081022175046 2.7823303316612193 2.8294481285695534 2.8845964547820757 2.9296144362916352 3.0056103062920294 3.0945214909665788 3.1721200538598184 3.2502563469212502 3.3689690743625582 3.4550365699130023 3.6112008899973858 3.7496795145991975 3.8917256086839038 4.0752251773741044 4.0892055655143276 4.6320435969398206 4.6730692233638420 4.9731274422053380 5.1020983140399050 5.5095326124841755 5.5383958097202060 5.8567621465874291 5.9327572357367435 6.0434428292404494 6.7442942213412804 6.7791234111465304 6.8150221939767075 6.8735237052076110 7.0155704501989486 7.2722919724624786 7.3136119738022076 7.5122129145612373 8.0602634613351540 9.0159142264661973 9.2923789794532343 9.8023702937685755 10.062410986691114 14.645834589539319 0.11769325209441268 0.22547710108342903 0.42258823226914249 0.47033648617461737 0.61560247674906055 0.84125587334709850 0.87112381385990401 0.88934711092898822 1.0081225458192966 1.1380586099384757 1.4648832071334896 1.7550296920530173 1.8123914866140047 1.8689373875639015 2.2624833158350124 2.3038377168559920 2.3958495080391873 2.5011921379431916 2.7192542555647923 2.8812335130029680 2.9357272632786846 3.1298024036773620 3.1981675776057878 3.2817355369745194 3.3257697113201701 3.3721180626493541 3.5148637497041855 3.8783081006554050 4.1052294232448592 4.6488642614863416 4.6827175271356838 5.5093522695982715 5.5390666872277565 5.7669649130467064 5.9074718826453561 5.9278079194742501 6.7326262168951621 6.7454368033542904 6.7697272766050514 6.9939768096375694 7.2698461907491820 7.3005795132043261 9.0196608226787056 9.1639064508406172 9.6687864278106961 + @CHECKOUT-I, Total execution time (CPU/WALL): 599.63/ 124.41 seconds. +--executable xvtran finished with status 0 in 124.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328819611856 a.u. + E2(AA) = -0.322656498260 a.u. + E2(AB) = -1.498826934515 a.u. + E2(TOT) = -2.144139931036 a.u. + Total MP2 energy = -1715.472959542892 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09186 [ 21 21 183 183]-0.06670 [ 24 15 247 116] 0.06669 +[ 15 24 116 247] 0.06669 [ 24 21 247 183] 0.06654 [ 21 24 183 247] 0.06654 +[ 15 15 116 116]-0.06262 [ 21 15 183 116]-0.05372 [ 15 21 116 183]-0.05372 +[ 24 9 247 28] 0.04894 [ 9 24 28 247] 0.04894 [ 21 9 183 28]-0.04692 +[ 9 21 28 183]-0.04692 [ 9 9 28 28]-0.04254 [ 15 9 116 28]-0.04024 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237921461. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.71/ 27.23 seconds. +--executable xintprc finished with status 0 in 27.47 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144139931036 a.u. + The total correlation energy is -1.681713962460 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13273476E+00. + Largest element of DIIS residual : 0.13273476E+00. + The total correlation energy is -2.098230334236 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17010523E+00. + Largest element of DIIS residual : 0.37462314E-01. + The total correlation energy is -1.921438487676 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49773267E-01. + Largest element of DIIS residual : 0.15736124E-01. + The total correlation energy is -1.918414355433 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15892337E-01. + Largest element of DIIS residual : 0.79645285E-02. + The total correlation energy is -1.942364399257 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43130009E-02. + Largest element of DIIS residual : -0.37553655E-02. + The total correlation energy is -1.943446611977 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.31113766E-02. + Largest element of DIIS residual : 0.22305296E-02. + The total correlation energy is -1.942572111456 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26283648E-02. + Largest element of DIIS residual : -0.15135710E-02. + The total correlation energy is -1.943388903550 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.75498517E-03. + Largest element of DIIS residual : 0.53560335E-03. + The total correlation energy is -1.943546872120 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.69089200E-03. + Largest element of DIIS residual : 0.39784373E-03. + The total correlation energy is -1.943286837967 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.35146399E-03. + Largest element of DIIS residual : -0.27034158E-03. + The total correlation energy is -1.943343949785 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20313032E-03. + Largest element of DIIS residual : -0.18768393E-03. + The total correlation energy is -1.943358227971 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15683557E-03. + Largest element of DIIS residual : -0.98931656E-04. + The total correlation energy is -1.943308985823 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10671041E-03. + Largest element of DIIS residual : -0.68653663E-04. + The total correlation energy is -1.943358742204 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.69862949E-04. + Largest element of DIIS residual : -0.32482682E-04. + The total correlation energy is -1.943347364488 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.31068827E-04. + Largest element of DIIS residual : -0.13197730E-04. + The total correlation energy is -1.943334210728 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.26179645E-04. + Largest element of DIIS residual : 0.79884072E-05. + The total correlation energy is -1.943345841258 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.21967105E-04. + Largest element of DIIS residual : 0.10220926E-04. + The total correlation energy is -1.943345263322 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.15545886E-04. + Largest element of DIIS residual : 0.83536849E-05. + The total correlation energy is -1.943343757527 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.13688336E-04. + Largest element of DIIS residual : 0.49659471E-05. + The total correlation energy is -1.943345143223 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10151920E-04. + Largest element of DIIS residual : 0.63452410E-05. + The total correlation energy is -1.943344469409 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.40277144E-05. + Largest element of DIIS residual : 0.28255765E-05. + The total correlation energy is -1.943343678515 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.46740958E-05. + Largest element of DIIS residual : -0.18222062E-05. + The total correlation energy is -1.943344864321 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.26448378E-05. + Largest element of DIIS residual : -0.95150046E-06. + The total correlation energy is -1.943344111967 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.11662456E-05. + Largest element of DIIS residual : 0.92821178E-06. + The total correlation energy is -1.943343903230 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.83496923E-06. + Largest element of DIIS residual : 0.53854620E-06. + The total correlation energy is -1.943344187651 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.44777747E-06. + Largest element of DIIS residual : -0.29610910E-06. + The total correlation energy is -1.943344210266 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.32051762E-06. + Largest element of DIIS residual : -0.15231393E-06. + The total correlation energy is -1.943344160152 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31770565E-06. + Largest element of DIIS residual : -0.12492166E-06. + The total correlation energy is -1.943344314659 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.10700947E-06. + Largest element of DIIS residual : -0.68337944E-07. + The total correlation energy is -1.943344257929 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.83368184E-07. + Largest element of DIIS residual : -0.35651561E-07. + The total correlation energy is -1.943344270309 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.58097118E-07. + Largest element of DIIS residual : 0.30101146E-07. + The total correlation energy is -1.943344272132 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.31709032E-07. + Largest element of DIIS residual : -0.23496345E-07. + The total correlation energy is -1.943344272756 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.31256366E-07. + Largest element of DIIS residual : 0.11109141E-07. + The total correlation energy is -1.943344268230 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.17926683E-07. + Largest element of DIIS residual : -0.85521880E-08. + The total correlation energy is -1.943344273644 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.14126210E-07. + Largest element of DIIS residual : 0.67292267E-08. + The total correlation energy is -1.943344269381 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : 0.80938305E-08. + Largest element of DIIS residual : 0.48121798E-08. + Amplitude equations converged in 36iterations. + The total correlation energy is -1.943344270630 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11343 [ 8 32 ] 0.10449 [ 8 29 ]-0.08809 +[ 24 247 ]-0.06377 [ 21 183 ] 0.05978 [ 9 25 ]-0.05368 +[ 8 30 ]-0.05046 [ 22 247 ]-0.05024 [ 12 116 ]-0.04906 +[ 9 28 ] 0.04525 [ 9 29 ]-0.04166 [ 19 183 ]-0.04129 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03793 [ 8 25 ] 0.03666 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2905549577. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06534 [ 15 15 116 116]-0.05007 [ 21 21 183 183]-0.04472 +[ 24 15 247 116] 0.04122 [ 15 24 116 247] 0.04122 [ 24 21 247 183] 0.03662 +[ 21 24 183 247] 0.03662 [ 9 9 25 25]-0.03213 [ 21 15 183 116]-0.03146 +[ 15 21 116 183]-0.03146 [ 9 9 28 28]-0.03121 [ 24 8 247 32]-0.02982 +[ 8 24 32 247]-0.02982 [ 21 9 183 28]-0.02921 [ 9 21 28 183]-0.02921 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6901055381. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144139931036 -1715.472959542892 DIIS + 1 -1.681713962460 -1715.010533574316 DIIS + 2 -2.098230334236 -1715.427049946092 DIIS + 3 -1.921438487676 -1715.250258099532 DIIS + 4 -1.918414355433 -1715.247233967289 DIIS + 5 -1.942364399257 -1715.271184011113 DIIS + 6 -1.943446611977 -1715.272266223833 DIIS + 7 -1.942572111456 -1715.271391723313 DIIS + 8 -1.943388903550 -1715.272208515406 DIIS + 9 -1.943546872120 -1715.272366483977 DIIS + 10 -1.943286837967 -1715.272106449824 DIIS + 11 -1.943343949785 -1715.272163561641 DIIS + 12 -1.943358227971 -1715.272177839827 DIIS + 13 -1.943308985823 -1715.272128597679 DIIS + 14 -1.943358742204 -1715.272178354060 DIIS + 15 -1.943347364488 -1715.272166976345 DIIS + 16 -1.943334210728 -1715.272153822585 DIIS + 17 -1.943345841258 -1715.272165453115 DIIS + 18 -1.943345263322 -1715.272164875179 DIIS + 19 -1.943343757527 -1715.272163369383 DIIS + 20 -1.943345143223 -1715.272164755079 DIIS + 21 -1.943344469409 -1715.272164081265 DIIS + 22 -1.943343678515 -1715.272163290372 DIIS + 23 -1.943344864321 -1715.272164476178 DIIS + 24 -1.943344111967 -1715.272163723823 DIIS + 25 -1.943343903230 -1715.272163515087 DIIS + 26 -1.943344187651 -1715.272163799507 DIIS + 27 -1.943344210266 -1715.272163822123 DIIS + 28 -1.943344160152 -1715.272163772009 DIIS + 29 -1.943344314659 -1715.272163926516 DIIS + 30 -1.943344257929 -1715.272163869786 DIIS + 31 -1.943344270309 -1715.272163882166 DIIS + 32 -1.943344272132 -1715.272163883988 DIIS + 33 -1.943344272756 -1715.272163884612 DIIS + 34 -1.943344268230 -1715.272163880087 DIIS + 35 -1.943344273644 -1715.272163885501 DIIS + 36 -1.943344270630 -1715.272163882486 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272163882486 + E(CCSD + T(CCSD)) = -1715.446575020906 + E(CCSD(T)) = -1715.409702892148 + @CHECKOUT-I, Total execution time (CPU/WALL): 157837.19/ 5203.61 seconds. +--executable xvcc finished with status 0 in 5203.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99410046E-01. + Largest element of DIIS residual : -0.99410046E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10683298E+00. + Largest element of DIIS residual : -0.11486873E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19427760E-01. + Largest element of DIIS residual : 0.11531157E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81082569E-02. + Largest element of DIIS residual : 0.50857324E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80390703E-02. + Largest element of DIIS residual : 0.64290234E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49529114E-02. + Largest element of DIIS residual : 0.33019511E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45315057E-02. + Largest element of DIIS residual : 0.26617918E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23655748E-02. + Largest element of DIIS residual : 0.12817911E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15136994E-02. + Largest element of DIIS residual : 0.65115761E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.65974605E-03. + Largest element of DIIS residual : -0.27591577E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31320808E-03. + Largest element of DIIS residual : -0.21196923E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17119298E-03. + Largest element of DIIS residual : -0.14942927E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11626039E-03. + Largest element of DIIS residual : -0.10583107E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.84540966E-04. + Largest element of DIIS residual : 0.71984714E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.55539260E-04. + Largest element of DIIS residual : 0.60095260E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.62579870E-04. + Largest element of DIIS residual : 0.64085846E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.46839364E-04. + Largest element of DIIS residual : 0.35352893E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47020322E-04. + Largest element of DIIS residual : 0.33972427E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32173477E-04. + Largest element of DIIS residual : 0.18532097E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23032046E-04. + Largest element of DIIS residual : 0.98086941E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12095872E-04. + Largest element of DIIS residual : 0.51070290E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44827104E-05. + Largest element of DIIS residual : 0.27195135E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31414767E-05. + Largest element of DIIS residual : 0.19129016E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15049009E-05. + Largest element of DIIS residual : 0.14739284E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15308853E-05. + Largest element of DIIS residual : 0.11667422E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.10947892E-05. + Largest element of DIIS residual : 0.11090362E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10687225E-05. + Largest element of DIIS residual : 0.86633116E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.81774135E-06. + Largest element of DIIS residual : 0.52789984E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56988452E-06. + Largest element of DIIS residual : 0.34123590E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27689086E-06. + Largest element of DIIS residual : 0.10488437E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16718082E-06. + Largest element of DIIS residual : 0.90837308E-07. + Convergence information after 32 iterations: + Largest element of residual vector : 0.77557610E-07. + Largest element of DIIS residual : 0.33351156E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.44875417E-07. + Largest element of DIIS residual : 0.33791931E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.38098269E-07. + Largest element of DIIS residual : 0.26581899E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.24250514E-07. + Largest element of DIIS residual : 0.17493092E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.23322142E-07. + Largest element of DIIS residual : 0.16897214E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.11825679E-07. + Largest element of DIIS residual : 0.82635391E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9584.54/ 462.29 seconds. +--executable xlambda finished with status 0 in 462.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.070 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328819611856488 0.0000000000D+00 + + + calling reload -9007992429629 -9007992429937 -9007992321851 -9007992226987 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000426 + E(SCF)= -1713.328819611856488 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080875249 -7110.5545551604 A1 A1 (1) + 2 2 -31.8799115372 -867.4964955961 A1 A1 (1) + 3 109 -27.3704484381 -744.7877662780 B1 B1 (2) + 4 185 -27.3590128030 -744.4765868292 B2 B2 (3) + 5 3 -27.3472525342 -744.1565736439 A1 A1 (1) + 6 110 -20.6764462675 -562.6347067350 E B1 (2) + 7 4 -20.6764458973 -562.6346966605 E A1 (1) + 8 186 -20.6422352955 -561.7037788586 E B2 (3) + 9 5 -20.6422351785 -561.7037756764 E A1 (1) + 10 111 -11.3933744033 -310.0294791091 E B1 (2) + 11 6 -11.3933732599 -310.0294479953 E A1 (1) + 12 187 -11.3713463863 -309.4300662906 E B2 (3) + 13 7 -11.3713456788 -309.4300470410 E A1 (1) + 14 8 -4.0810841332 -111.0519450363 A1 A1 (1) + 15 112 -2.6751911473 -72.7956519783 B1 B1 (2) + 16 188 -2.6681279039 -72.6034513538 B2 B2 (3) + 17 9 -2.6494860886 -72.0961817707 A1 A1 (1) + 18 10 -1.5225085143 -41.4295629121 A1 A1 (1) + 19 113 -1.5223947018 -41.4264659160 B1 B1 (2) + 20 11 -1.4875233098 -40.4775671003 A1 A1 (1) + 21 189 -1.4873886376 -40.4739024835 B2 B2 (3) + 22 12 -0.8444953991 -22.9798880834 A1 A1 (1) + 23 114 -0.8201943222 -22.3186221643 B1 B1 (2) + 24 13 -0.7963622649 -21.6701189168 A1 A1 (1) + 25 190 -0.7942469219 -21.6125575058 B2 B2 (3) + 26 14 -0.7115685613 -19.3627649363 A1 A1 (1) + 27 261 -0.6666313506 -18.1399612686 A2 A2 (4) + 28 191 -0.6622677783 -18.0212224287 B2 B2 (3) + 29 115 -0.6592696891 -17.9396402729 B1 B1 (2) + 30 15 -0.6503430762 -17.6967347891 A1 A1 (1) + 31 116 -0.6484924989 -17.6463780191 B1 B1 (2) + 32 192 -0.6288307611 -17.1113549351 B2 B2 (3) + 33 16 -0.6281108876 -17.0917661814 A1 A1 (1) + 34 262 -0.6194360141 -16.8557108721 A2 A2 (4) + 35 193 -0.6100886973 -16.6013574498 B2 B2 (3) + 36 17 -0.5986921978 -16.2912429335 A1 A1 (1) + 37 117 -0.5970384554 -16.2462423136 B1 B1 (2) + 38 118 -0.4307308709 -11.7207828700 B1 B1 (2) + 39 263 -0.4265264580 -11.6063749777 A2 A2 (4) + 40 18 -0.3518722000 -9.5749293426 A1 A1 (1) + 41 194 -0.3343766025 -9.0988499309 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082446285 0.2243477467 A1 A1 (1) + 43 20 0.0775665947 2.1106943475 A1 A1 (1) + 44 195 0.1017194410 2.7679267070 B2 B2 (3) + 45 119 0.1027854005 2.7969329397 B1 B1 (2) + 46 264 0.1176932521 3.2025962063 A2 A2 (4) + 47 21 0.1210557246 3.2940937352 A1 A1 (1) + 48 120 0.1286112891 3.4996910974 B1 B1 (2) + 49 196 0.1316420472 3.5821622167 B2 B2 (3) + 50 22 0.1577677999 4.2930800904 A1 A1 (1) + 51 121 0.1745610790 4.7500484487 B1 B1 (2) + 52 197 0.1790648130 4.8726012791 B2 B2 (3) + 53 265 0.2254771011 6.1355438455 A2 A2 (4) + 54 23 0.2614687499 7.1149263994 A1 A1 (1) + 55 24 0.2734960375 7.4422055359 A1 A1 (1) + 56 198 0.2845241607 7.7422960228 B2 B2 (3) + 57 25 0.3533874707 9.6161619538 A1 A1 (1) + 58 26 0.3883231680 10.5668106081 A1 A1 (1) + 59 122 0.3937672548 10.7149517401 B1 B1 (2) + 60 199 0.4219167847 11.4809393914 B2 B2 (3) + 61 266 0.4225882323 11.4992104086 A2 A2 (4) + 62 123 0.4264892369 11.6053621421 B1 B1 (2) + 63 27 0.4293827509 11.6840986612 A1 A1 (1) + 64 124 0.4558816571 12.4051705576 B1 B1 (2) + 65 28 0.4689323890 12.7602990270 A1 A1 (1) + 66 267 0.4703364862 12.7985064523 A2 A2 (4) + 67 200 0.4816105005 13.1052879782 B2 B2 (3) + 68 29 0.5157012153 14.0329434895 A1 A1 (1) + 69 201 0.5305871068 14.4380091893 B2 B2 (3) + 70 125 0.5452300047 14.8364626981 B1 B1 (2) + 71 30 0.5697468790 15.5036007662 A1 A1 (1) + 72 126 0.5793032143 15.7636418693 B1 B1 (2) + 73 31 0.6018852625 16.3781306409 A1 A1 (1) + 74 268 0.6156024767 16.7513950168 A2 A2 (4) + 75 32 0.6580440869 17.9062899440 A1 A1 (1) + 76 202 0.6602641537 17.9667010325 B2 B2 (3) + 77 203 0.6919498298 18.8289121132 B2 B2 (3) + 78 127 0.7196735615 19.5833132038 B1 B1 (2) + 79 33 0.7211624242 19.6238272199 A1 A1 (1) + 80 128 0.7477758814 20.3480162073 B1 B1 (2) + 81 204 0.7722088677 21.0128715642 B2 B2 (3) + 82 34 0.7723044021 21.0154711865 A1 A1 (1) + 83 35 0.7901360484 21.5006949500 A1 A1 (1) + 84 205 0.8230564400 22.3965043482 B2 B2 (3) + 85 129 0.8333350568 22.6761997316 B1 B1 (2) + 86 269 0.8412558733 22.8917361071 A2 A2 (4) + 87 36 0.8466394557 23.0382308298 A1 A1 (1) + 88 270 0.8711238139 23.7044840878 A2 A2 (4) + 89 206 0.8846931589 24.0737247385 B2 B2 (3) + 90 130 0.8863229780 24.1180743714 B1 B1 (2) + 91 271 0.8893471109 24.2003652112 A2 A2 (4) + 92 37 0.8923270787 24.2814542559 A1 A1 (1) + 93 38 0.8993344892 24.4721355904 A1 A1 (1) + 94 207 0.9100547967 24.7638499868 B2 B2 (3) + 95 131 0.9406939200 25.5975829200 B1 B1 (2) + 96 208 0.9474781134 25.7821902071 B2 B2 (3) + 97 39 0.9754481898 26.5432946806 A1 A1 (1) + 98 132 0.9766839108 26.5769203576 B1 B1 (2) + 99 272 1.0081225458 27.4324091085 A2 A2 (4) + 100 133 1.0830604887 29.4715742027 B1 B1 (2) + 101 40 1.0956565819 29.8143313241 A1 A1 (1) + 102 209 1.0965751478 29.8393267734 B2 B2 (3) + 103 41 1.1183805430 30.4326817429 A1 A1 (1) + 104 273 1.1380586099 30.9681491667 A2 A2 (4) + 105 42 1.1575917014 31.4996716081 A1 A1 (1) + 106 210 1.1756543054 31.9911800492 B2 B2 (3) + 107 134 1.1955214408 32.5317922876 B1 B1 (2) + 108 211 1.2756053678 34.7109867303 B2 B2 (3) + 109 135 1.2819028914 34.8823510594 B1 B1 (2) + 110 43 1.3029976785 35.4563693989 A1 A1 (1) + 111 44 1.3455027110 36.6129901339 A1 A1 (1) + 112 212 1.4376706931 39.1210084331 B2 B2 (3) + 113 45 1.4534636459 39.5507565262 A1 A1 (1) + 114 274 1.4648832071 39.8614985855 A2 A2 (4) + 115 136 1.4820274839 40.3280180738 B1 B1 (2) + 116 46 1.5075893866 41.0235928076 A1 A1 (1) + 117 213 1.5080410220 41.0358824334 B2 B2 (3) + 118 137 1.5181647693 41.3113636012 B1 B1 (2) + 119 47 1.6677844708 45.3827226641 A1 A1 (1) + 120 138 1.7004304355 46.2710645242 B1 B1 (2) + 121 275 1.7550296921 47.7567858288 A2 A2 (4) + 122 214 1.7648645222 48.0244051629 B2 B2 (3) + 123 48 1.7984900726 48.9394029066 A1 A1 (1) + 124 276 1.8123914866 49.3176796131 A2 A2 (4) + 125 139 1.8168008192 49.4376636530 B1 B1 (2) + 126 49 1.8390690648 50.0436134217 A1 A1 (1) + 127 140 1.8611343676 50.6440408348 B1 B1 (2) + 128 277 1.8689373876 50.8563718036 A2 A2 (4) + 129 215 1.8725700376 50.9552212356 B2 B2 (3) + 130 216 1.9070249495 51.8927870538 B2 B2 (3) + 131 50 1.9164894943 52.1503304120 A1 A1 (1) + 132 51 2.0163893782 54.8687444535 A1 A1 (1) + 133 217 2.1575973853 58.7112096730 B2 B2 (3) + 134 141 2.1920596348 59.6489751581 B1 B1 (2) + 135 52 2.1983874183 59.8211629003 A1 A1 (1) + 136 218 2.2336342818 60.7802788173 B2 B2 (3) + 137 278 2.2624833158 61.5653009433 A2 A2 (4) + 138 142 2.2707660560 61.7906857602 B1 B1 (2) + 139 53 2.2804412057 62.0539599707 A1 A1 (1) + 140 279 2.3038377169 62.6906114047 A2 A2 (4) + 141 143 2.3259685154 63.2928210488 B1 B1 (2) + 142 54 2.3324440838 63.4690302228 A1 A1 (1) + 143 219 2.3376043325 63.6094477285 B2 B2 (3) + 144 144 2.3740475375 64.6011177522 B1 B1 (2) + 145 280 2.3958495080 65.1943795320 A2 A2 (4) + 146 55 2.3991169848 65.2832920942 A1 A1 (1) + 147 220 2.4008013036 65.3291247386 B2 B2 (3) + 148 56 2.4397302568 66.3884354093 A1 A1 (1) + 149 221 2.4667165282 67.1227691869 B2 B2 (3) + 150 145 2.4725538751 67.2816114735 B1 B1 (2) + 151 57 2.4971263832 67.9502634129 A1 A1 (1) + 152 281 2.5011921379 68.0608982226 A2 A2 (4) + 153 146 2.5089033427 68.2707307724 B1 B1 (2) + 154 58 2.5290741342 68.8196059126 A1 A1 (1) + 155 222 2.5291081022 68.8205302295 B2 B2 (3) + 156 59 2.6589237874 72.3529946104 A1 A1 (1) + 157 147 2.6762560556 72.8246296059 B1 B1 (2) + 158 282 2.7192542556 73.9946701103 A2 A2 (4) + 159 60 2.7417574944 74.6070143705 A1 A1 (1) + 160 223 2.7823303317 75.7110574003 B2 B2 (3) + 161 148 2.7932377506 76.0078633597 B1 B1 (2) + 162 61 2.8237930314 76.8393148205 A1 A1 (1) + 163 224 2.8294481286 76.9931978369 B2 B2 (3) + 164 283 2.8812335130 78.4023497873 A2 A2 (4) + 165 225 2.8845964548 78.4938600854 B2 B2 (3) + 166 62 2.8995657427 78.9011951169 A1 A1 (1) + 167 149 2.9108011746 79.2069267626 B1 B1 (2) + 168 63 2.9181759161 79.4076036806 A1 A1 (1) + 169 226 2.9296144363 79.7188616401 B2 B2 (3) + 170 284 2.9357272633 79.8852001189 A2 A2 (4) + 171 150 2.9429773731 80.0824856375 B1 B1 (2) + 172 227 3.0056103063 81.7868143955 B2 B2 (3) + 173 228 3.0945214910 84.2062107302 B2 B2 (3) + 174 64 3.1257473765 85.0559102732 A1 A1 (1) + 175 285 3.1298024037 85.1662531727 A2 A2 (4) + 176 151 3.1344242140 85.2920190267 B1 B1 (2) + 177 152 3.1373282368 85.3710415026 B1 B1 (2) + 178 65 3.1547795836 85.8459167910 A1 A1 (1) + 179 229 3.1721200539 86.3177749764 B2 B2 (3) + 180 153 3.1957433459 86.9605974334 B1 B1 (2) + 181 286 3.1981675776 87.0265641317 A2 A2 (4) + 182 66 3.2227047139 87.6942535546 A1 A1 (1) + 183 230 3.2502563469 88.4439716044 B2 B2 (3) + 184 154 3.2802987975 89.2614682451 B1 B1 (2) + 185 287 3.2817355370 89.3005639140 A2 A2 (4) + 186 67 3.2979745224 89.7424491726 A1 A1 (1) + 187 288 3.3257697113 90.4987947148 A2 A2 (4) + 188 68 3.3352330075 90.7563040948 A1 A1 (1) + 189 155 3.3573858331 91.3591131271 B1 B1 (2) + 190 156 3.3688607568 91.6713616758 B1 B1 (2) + 191 231 3.3689690744 91.6743091452 B2 B2 (3) + 192 289 3.3721180626 91.7599974728 A2 A2 (4) + 193 69 3.3786836573 91.9386563863 A1 A1 (1) + 194 70 3.4427806724 93.6828248382 A1 A1 (1) + 195 232 3.4550365699 94.0163247649 B2 B2 (3) + 196 290 3.5148637497 95.6443050920 A2 A2 (4) + 197 71 3.5518779817 96.6515135491 A1 A1 (1) + 198 157 3.5625753475 96.9426036731 B1 B1 (2) + 199 233 3.6112008900 98.2657719521 B2 B2 (3) + 200 72 3.6130537210 98.3161900463 A1 A1 (1) + 201 158 3.7369918589 101.6887182340 B1 B1 (2) + 202 234 3.7496795146 102.0339668989 B2 B2 (3) + 203 73 3.7944749928 103.2529138306 A1 A1 (1) + 204 159 3.8411612684 104.5233119760 B1 B1 (2) + 205 291 3.8783081007 105.5341286703 A2 A2 (4) + 206 235 3.8917256087 105.8992376255 B2 B2 (3) + 207 74 3.8994826034 106.1103161841 A1 A1 (1) + 208 160 3.9572977689 107.6835468176 B1 B1 (2) + 209 75 3.9816330222 108.3457427239 A1 A1 (1) + 210 76 4.0552071924 110.3477976798 A1 A1 (1) + 211 236 4.0752251774 110.8925147429 B2 B2 (3) + 212 237 4.0892055655 111.2729404446 B2 B2 (3) + 213 292 4.1052294232 111.7089717809 A2 A2 (4) + 214 161 4.1074191078 111.7685561265 B1 B1 (2) + 215 77 4.1159228074 111.9999535574 A1 A1 (1) + 216 162 4.5741116857 124.4679067951 B1 B1 (2) + 217 78 4.6214914110 125.7571746657 A1 A1 (1) + 218 238 4.6320435969 126.0443142418 B2 B2 (3) + 219 79 4.6362172059 126.1578839150 A1 A1 (1) + 220 293 4.6488642615 126.5020277939 A2 A2 (4) + 221 163 4.6708730060 127.1009161794 B1 B1 (2) + 222 239 4.6730692234 127.1606782917 B2 B2 (3) + 223 294 4.6827175271 127.4232219848 A2 A2 (4) + 224 80 4.8470664636 131.8953839064 A1 A1 (1) + 225 164 4.8757830386 132.6768016394 B1 B1 (2) + 226 81 4.9265507908 134.0582624084 A1 A1 (1) + 227 240 4.9731274422 135.3256775269 B2 B2 (3) + 228 82 5.0441158147 137.2573693484 A1 A1 (1) + 229 241 5.1020983140 138.8351533678 B2 B2 (3) + 230 83 5.1556877042 140.2933948086 A1 A1 (1) + 231 165 5.3414088722 145.3471247183 B1 B1 (2) + 232 166 5.5002229447 149.6686753340 B1 B1 (2) + 233 295 5.5093522696 149.9170968937 A2 A2 (4) + 234 242 5.5095326125 149.9220042731 B2 B2 (3) + 235 84 5.5101500752 149.9388062868 A1 A1 (1) + 236 167 5.5145500929 150.0585368559 B1 B1 (2) + 237 243 5.5383958097 150.7074117992 B2 B2 (3) + 238 85 5.5388207661 150.7189754503 A1 A1 (1) + 239 296 5.5390666872 150.7256673043 A2 A2 (4) + 240 168 5.5462018482 150.9198249059 B1 B1 (2) + 241 86 5.6640014010 154.1253137011 A1 A1 (1) + 242 297 5.7669649130 156.9270933033 A2 A2 (4) + 243 244 5.8567621466 159.3706002534 B2 B2 (3) + 244 169 5.9037355384 160.6488112266 B1 B1 (2) + 245 298 5.9074718826 160.7504823234 A2 A2 (4) + 246 87 5.9201855672 161.0964392679 A1 A1 (1) + 247 299 5.9278079195 161.3038540184 A2 A2 (4) + 248 245 5.9327572357 161.4385317608 B2 B2 (3) + 249 88 5.9397248714 161.6281307672 A1 A1 (1) + 250 170 5.9439666825 161.7435563146 B1 B1 (2) + 251 246 6.0434428292 164.4504398824 B2 B2 (3) + 252 89 6.3640043677 173.1733628090 A1 A1 (1) + 253 300 6.7326262169 183.2040732768 A2 A2 (4) + 254 90 6.7420548760 183.4606401342 A1 A1 (1) + 255 171 6.7423823463 183.4695510533 B1 B1 (2) + 256 247 6.7442942213 183.5215758193 B2 B2 (3) + 257 301 6.7454368034 183.5526670565 A2 A2 (4) + 258 172 6.7610770962 183.9782610617 B1 B1 (2) + 259 302 6.7697272766 184.2136444371 A2 A2 (4) + 260 173 6.7730510001 184.3040875513 B1 B1 (2) + 261 248 6.7791234111 184.4693262566 B2 B2 (3) + 262 91 6.7824874152 184.5608654615 A1 A1 (1) + 263 92 6.8069182731 185.2256629028 A1 A1 (1) + 264 249 6.8150221940 185.4461817998 B2 B2 (3) + 265 93 6.8310412014 185.8820811518 A1 A1 (1) + 266 174 6.8348769978 185.9864584777 B1 B1 (2) + 267 250 6.8735237052 187.0380888514 B2 B2 (3) + 268 94 6.9605385838 189.4058840733 A1 A1 (1) + 269 175 6.9632904723 189.4807667685 B1 B1 (2) + 270 303 6.9939768096 190.3157844578 A2 A2 (4) + 271 251 7.0155704502 190.9033772901 B2 B2 (3) + 272 95 7.0807932121 192.6781788703 A1 A1 (1) + 273 96 7.2617522640 197.6023250115 A1 A1 (1) + 274 176 7.2671918196 197.7503428442 B1 B1 (2) + 275 304 7.2698461907 197.8225719555 A2 A2 (4) + 276 252 7.2722919725 197.8891250594 B2 B2 (3) + 277 305 7.3005795132 198.6588681760 A2 A2 (4) + 278 177 7.3010700719 198.6722169563 B1 B1 (2) + 279 97 7.3020542847 198.6989987485 A1 A1 (1) + 280 253 7.3136119738 199.0134994580 B2 B2 (3) + 281 98 7.4629529054 203.0772728039 A1 A1 (1) + 282 178 7.4938662356 203.9184672863 B1 B1 (2) + 283 254 7.5122129146 204.4177058006 B2 B2 (3) + 284 99 7.5362230624 205.0710551382 A1 A1 (1) + 285 100 7.9795721866 217.1351981389 A1 A1 (1) + 286 101 8.0316482824 218.5522607455 A1 A1 (1) + 287 255 8.0602634613 219.3309193514 B2 B2 (3) + 288 179 8.2468805721 224.4090291015 B1 B1 (2) + 289 256 9.0159142265 245.3354987179 B2 B2 (3) + 290 306 9.0196608227 245.4374487839 A2 A2 (4) + 291 102 9.0265337353 245.6244702439 A1 A1 (1) + 292 180 9.0800935335 247.0819064475 B1 B1 (2) + 293 181 9.1621797025 249.3155846655 B1 B1 (2) + 294 307 9.1639064508 249.3625718756 A2 A2 (4) + 295 103 9.2009141075 250.3696014108 A1 A1 (1) + 296 257 9.2923789795 252.8584871080 B2 B2 (3) + 297 104 9.4425639883 256.9452289645 A1 A1 (1) + 298 182 9.6094706948 261.4869913478 B1 B1 (2) + 299 308 9.6687864278 263.1010544999 A2 A2 (4) + 300 105 9.7661546431 265.7505783365 A1 A1 (1) + 301 258 9.8023702938 266.7360562925 B2 B2 (3) + 302 259 10.0624109867 273.8121232872 B2 B2 (3) + 303 106 10.1809243255 277.0370351882 A1 A1 (1) + 304 183 10.2816733829 279.7785564159 B1 B1 (2) + 305 107 14.5365396946 395.5593549396 A1 A1 (1) + 306 108 14.5997512028 397.2794275232 A1 A1 (1) + 307 260 14.6458345895 398.5334202289 B2 B2 (3) + 308 184 14.9846436522 407.7528835320 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.74/ 3.19 seconds. +--executable xvscf finished with status 0 in 3.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24936046 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52977001 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102494554 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82606597 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080875 1 155 2.2707661 2 + 2 -31.8799115 1 156 2.3259685 2 + 3 -27.3472525 1 157 2.3740475 2 + 4 -20.6764459 1 158 2.4725539 2 + 5 -20.6422352 1 159 2.5089033 2 + 6 -11.3933733 1 160 2.6762561 2 + 7 -11.3713457 1 161 2.7932378 2 + 8 -4.0810841 1 162 2.9108012 2 + 9 -2.6494861 1 163 2.9429774 2 + 10 -1.5225085 1 164 3.1344242 2 + 11 -1.4875233 1 165 3.1373282 2 + 12 -0.8444954 1 166 3.1957433 2 + 13 -0.7963623 1 167 3.2802988 2 + 14 -0.7115686 1 168 3.3573858 2 + 15 -0.6503431 1 169 3.3688608 2 + 16 -0.6281109 1 170 3.5625753 2 + 17 -0.5986922 1 171 3.7369919 2 + 18 -0.3518722 1 172 3.8411613 2 + 19 -27.3704484 2 173 3.9572978 2 + 20 -20.6764463 2 174 4.1074191 2 + 21 -11.3933744 2 175 4.5741117 2 + 22 -2.6751911 2 176 4.6708730 2 + 23 -1.5223947 2 177 4.8757830 2 + 24 -0.8201943 2 178 5.3414089 2 + 25 -0.6592697 2 179 5.5002229 2 + 26 -0.6484925 2 180 5.5145501 2 + 27 -0.5970385 2 181 5.5462018 2 + 28 -0.4307309 2 182 5.9037355 2 + 29 -27.3590128 3 183 5.9439667 2 + 30 -20.6422353 3 184 6.7423823 2 + 31 -11.3713464 3 185 6.7610771 2 + 32 -2.6681279 3 186 6.7730510 2 + 33 -1.4873886 3 187 6.8348770 2 + 34 -0.7942469 3 188 6.9632905 2 + 35 -0.6622678 3 189 7.2671918 2 + 36 -0.6288308 3 190 7.3010701 2 + 37 -0.6100887 3 191 7.4938662 2 + 38 -0.3343766 3 192 8.2468806 2 + 39 -0.6666314 4 193 9.0800935 2 + 40 -0.6194360 4 194 9.1621797 2 + 41 -0.4265265 4 195 9.6094707 2 + 42 0.0082446 1 196 10.2816734 2 + 43 0.0775666 1 197 14.9846437 2 + 44 0.1210557 1 198 0.1017194 3 + 45 0.1577678 1 199 0.1316420 3 + 46 0.2614687 1 200 0.1790648 3 + 47 0.2734960 1 201 0.2845242 3 + 48 0.3533875 1 202 0.4219168 3 + 49 0.3883232 1 203 0.4816105 3 + 50 0.4293828 1 204 0.5305871 3 + 51 0.4689324 1 205 0.6602642 3 + 52 0.5157012 1 206 0.6919498 3 + 53 0.5697469 1 207 0.7722089 3 + 54 0.6018853 1 208 0.8230564 3 + 55 0.6580441 1 209 0.8846932 3 + 56 0.7211624 1 210 0.9100548 3 + 57 0.7723044 1 211 0.9474781 3 + 58 0.7901360 1 212 1.0965751 3 + 59 0.8466395 1 213 1.1756543 3 + 60 0.8923271 1 214 1.2756054 3 + 61 0.8993345 1 215 1.4376707 3 + 62 0.9754482 1 216 1.5080410 3 + 63 1.0956566 1 217 1.7648645 3 + 64 1.1183805 1 218 1.8725700 3 + 65 1.1575917 1 219 1.9070249 3 + 66 1.3029977 1 220 2.1575974 3 + 67 1.3455027 1 221 2.2336343 3 + 68 1.4534636 1 222 2.3376043 3 + 69 1.5075894 1 223 2.4008013 3 + 70 1.6677845 1 224 2.4667165 3 + 71 1.7984901 1 225 2.5291081 3 + 72 1.8390691 1 226 2.7823303 3 + 73 1.9164895 1 227 2.8294481 3 + 74 2.0163894 1 228 2.8845965 3 + 75 2.1983874 1 229 2.9296144 3 + 76 2.2804412 1 230 3.0056103 3 + 77 2.3324441 1 231 3.0945215 3 + 78 2.3991170 1 232 3.1721201 3 + 79 2.4397303 1 233 3.2502563 3 + 80 2.4971264 1 234 3.3689691 3 + 81 2.5290741 1 235 3.4550366 3 + 82 2.6589238 1 236 3.6112009 3 + 83 2.7417575 1 237 3.7496795 3 + 84 2.8237930 1 238 3.8917256 3 + 85 2.8995657 1 239 4.0752252 3 + 86 2.9181759 1 240 4.0892056 3 + 87 3.1257474 1 241 4.6320436 3 + 88 3.1547796 1 242 4.6730692 3 + 89 3.2227047 1 243 4.9731274 3 + 90 3.2979745 1 244 5.1020983 3 + 91 3.3352330 1 245 5.5095326 3 + 92 3.3786837 1 246 5.5383958 3 + 93 3.4427807 1 247 5.8567621 3 + 94 3.5518780 1 248 5.9327572 3 + 95 3.6130537 1 249 6.0434428 3 + 96 3.7944750 1 250 6.7442942 3 + 97 3.8994826 1 251 6.7791234 3 + 98 3.9816330 1 252 6.8150222 3 + 99 4.0552072 1 253 6.8735237 3 + 100 4.1159228 1 254 7.0155705 3 + 101 4.6214914 1 255 7.2722920 3 + 102 4.6362172 1 256 7.3136120 3 + 103 4.8470665 1 257 7.5122129 3 + 104 4.9265508 1 258 8.0602635 3 + 105 5.0441158 1 259 9.0159142 3 + 106 5.1556877 1 260 9.2923790 3 + 107 5.5101501 1 261 9.8023703 3 + 108 5.5388208 1 262 10.0624110 3 + 109 5.6640014 1 263 14.6458346 3 + 110 5.9201856 1 264 0.1176933 4 + 111 5.9397249 1 265 0.2254771 4 + 112 6.3640044 1 266 0.4225882 4 + 113 6.7420549 1 267 0.4703365 4 + 114 6.7824874 1 268 0.6156025 4 + 115 6.8069183 1 269 0.8412559 4 + 116 6.8310412 1 270 0.8711238 4 + 117 6.9605386 1 271 0.8893471 4 + 118 7.0807932 1 272 1.0081225 4 + 119 7.2617523 1 273 1.1380586 4 + 120 7.3020543 1 274 1.4648832 4 + 121 7.4629529 1 275 1.7550297 4 + 122 7.5362231 1 276 1.8123915 4 + 123 7.9795722 1 277 1.8689374 4 + 124 8.0316483 1 278 2.2624833 4 + 125 9.0265337 1 279 2.3038377 4 + 126 9.2009141 1 280 2.3958495 4 + 127 9.4425640 1 281 2.5011921 4 + 128 9.7661546 1 282 2.7192543 4 + 129 10.1809243 1 283 2.8812335 4 + 130 14.5365397 1 284 2.9357273 4 + 131 14.5997512 1 285 3.1298024 4 + 132 0.1027854 2 286 3.1981676 4 + 133 0.1286113 2 287 3.2817355 4 + 134 0.1745611 2 288 3.3257697 4 + 135 0.3937673 2 289 3.3721181 4 + 136 0.4264892 2 290 3.5148637 4 + 137 0.4558817 2 291 3.8783081 4 + 138 0.5452300 2 292 4.1052294 4 + 139 0.5793032 2 293 4.6488643 4 + 140 0.7196736 2 294 4.6827175 4 + 141 0.7477759 2 295 5.5093523 4 + 142 0.8333351 2 296 5.5390667 4 + 143 0.8863230 2 297 5.7669649 4 + 144 0.9406939 2 298 5.9074719 4 + 145 0.9766839 2 299 5.9278079 4 + 146 1.0830605 2 300 6.7326262 4 + 147 1.1955214 2 301 6.7454368 4 + 148 1.2819029 2 302 6.7697273 4 + 149 1.4820275 2 303 6.9939768 4 + 150 1.5181648 2 304 7.2698462 4 + 151 1.7004304 2 305 7.3005795 4 + 152 1.8168008 2 306 9.0196608 4 + 153 1.8611344 2 307 9.1639065 4 + 154 2.1920596 2 308 9.6687864 4 +------------------------------------------------------------------------ + -261.30808752488383 -31.879911537172632 -27.347252534170082 -20.676445897290428 -20.642235178547303 -11.393373259930563 -11.371345678845071 -4.0810841332046177 -2.6494860886315728 -1.5225085142906252 -1.4875233098344842 -0.84449539906032400 -0.79636226494651197 -0.71156856127567691 -0.65034307624170806 -0.62811088764390133 -0.59869219781994121 -0.35187220002263492 -27.370448438059803 -20.676446267521918 -11.393374403343241 -2.6751911473324181 -1.5223947017703390 -0.82019432221601130 -0.65926968905681527 -0.64849249888201799 -0.59703845537092315 -0.43073087088945600 -27.359012803045211 -20.642235295491677 -11.371346386256366 -2.6681279039215209 -1.4873886376366992 -0.79424692188757817 -0.66226777829799222 -0.62883076113934622 -0.61008869728520987 -0.33437660251099161 -0.66663135063652390 -0.61943601412360572 -0.42652645795827188 8.2446284853775753E-003 7.7566594704858272E-002 0.12105572461186663 0.15776779986789946 0.26146874985369889 0.27349603754183749 0.35338747069223631 0.38832316802071948 0.42938275094190015 0.46893238904507406 0.51570121530444035 0.56974687902730203 0.60188526250858465 0.65804408694560235 0.72116242424810950 0.77230440208091056 0.79013604835807372 0.84663945566827692 0.89232707867121508 0.89933448919923042 0.97544818984135184 1.0956565818719468 1.1183805430086646 1.1575917014222172 1.3029976784970827 1.3455027109668591 1.4534636458868107 1.5075893865667322 1.6677844708201315 1.7984900725982795 1.8390690648113668 1.9164894943202690 2.0163893781867319 2.1983874182719285 2.2804412057454386 2.3324440837794902 2.3991169847773657 2.4397302567619557 2.4971263832498805 2.5290741341935585 2.6589237874014944 2.7417574944195562 2.8237930314301365 2.8995657426569230 2.9181759160615504 3.1257473764883015 3.1547795835679464 3.2227047138879619 3.2979745224066002 3.3352330074775405 3.3786836573060568 3.4427806723774124 3.5518779816666699 3.6130537209753735 3.7944749927928592 3.8994826034499090 3.9816330221528671 4.0552071924361659 4.1159228074153082 4.6214914110437997 4.6362172058831552 4.8470664636031531 4.9265507908151775 5.0441158147219207 5.1556877041597753 5.5101500751631365 5.5388207661019715 5.6640014010115243 5.9201855671891606 5.9397248714377771 6.3640043677089952 6.7420548759814203 6.7824874152307890 6.8069182731377893 6.8310412013753439 6.9605385837631664 7.0807932120906818 7.2617522639994663 7.3020542846962586 7.4629529053589696 7.5362230623737778 7.9795721866481450 8.0316482823702149 9.0265337352867636 9.2009141075431948 9.4425639882933616 9.7661546430767920 10.180924325522543 14.536539694618677 14.599751202769530 0.10278540045521573 0.12861128910625869 0.17456107904770526 0.39376725477866859 0.42648923693217489 0.45588165714628520 0.54523000466348459 0.57930321430463594 0.71967356146334960 0.74777588144549545 0.83333505681238818 0.88632297802950366 0.94069392003012497 0.97668391080725026 1.0830604886726798 1.1955214407646415 1.2819028913970130 1.4820274839033218 1.5181647692769018 1.7004304354554594 1.8168008192099490 1.8611343675662237 2.1920596347954073 2.2707660559521980 2.3259685153982801 2.3740475374798886 2.4725538751356075 2.5089033427244178 2.6762560556142860 2.7932377506268891 2.9108011745777249 2.9429773731204349 3.1344242140476481 3.1373282367782926 3.1957433459039732 3.2802987974922595 3.3573858331330961 3.3688607568478166 3.5625753475310074 3.7369918588566859 3.8411612684140235 3.9572977689028650 4.1074191077868365 4.5741116857413271 4.6708730060171284 4.8757830386306757 5.3414088722262250 5.5002229447094635 5.5145500928806577 5.5462018482265343 5.9037355383643195 5.9439666825110828 6.7423823462548702 6.7610770962016655 6.7730510000937940 6.8348769977518407 6.9632904723435169 7.2671918195902121 7.3010700718845634 7.4938662356402252 8.2468805721021230 9.0800935334847228 9.1621797025379692 9.6094706948179613 10.281673382909599 14.984643652186200 0.10171944095138089 0.13164204715448957 0.17906481296893911 0.28452416067984954 0.42191678470100447 0.48161050048745918 0.53058710676491294 0.66026415373131264 0.69194982983585329 0.77220886771198416 0.82305643998171762 0.88469315891161127 0.91005479665564937 0.94747811341006816 1.0965751477900969 1.1756543053669566 1.2756053678012367 1.4376706931086216 1.5080410220302247 1.7648645222089896 1.8725700375677250 1.9070249494858149 2.1575973852563384 2.2336342817931576 2.3376043324766136 2.4008013035679441 2.4667165281620811 2.5291081022175046 2.7823303316612193 2.8294481285695534 2.8845964547820757 2.9296144362916352 3.0056103062920294 3.0945214909665788 3.1721200538598184 3.2502563469212502 3.3689690743625582 3.4550365699130023 3.6112008899973858 3.7496795145991975 3.8917256086839038 4.0752251773741044 4.0892055655143276 4.6320435969398206 4.6730692233638420 4.9731274422053380 5.1020983140399050 5.5095326124841755 5.5383958097202060 5.8567621465874291 5.9327572357367435 6.0434428292404494 6.7442942213412804 6.7791234111465304 6.8150221939767075 6.8735237052076110 7.0155704501989486 7.2722919724624786 7.3136119738022076 7.5122129145612373 8.0602634613351540 9.0159142264661973 9.2923789794532343 9.8023702937685755 10.062410986691114 14.645834589539319 0.11769325209441268 0.22547710108342903 0.42258823226914249 0.47033648617461737 0.61560247674906055 0.84125587334709850 0.87112381385990401 0.88934711092898822 1.0081225458192966 1.1380586099384757 1.4648832071334896 1.7550296920530173 1.8123914866140047 1.8689373875639015 2.2624833158350124 2.3038377168559920 2.3958495080391873 2.5011921379431916 2.7192542555647923 2.8812335130029680 2.9357272632786846 3.1298024036773620 3.1981675776057878 3.2817355369745194 3.3257697113201701 3.3721180626493541 3.5148637497041855 3.8783081006554050 4.1052294232448592 4.6488642614863416 4.6827175271356838 5.5093522695982715 5.5390666872277565 5.7669649130467064 5.9074718826453561 5.9278079194742501 6.7326262168951621 6.7454368033542904 6.7697272766050514 6.9939768096375694 7.2698461907491820 7.3005795132043261 9.0196608226787056 9.1639064508406172 9.6687864278106961 + @CHECKOUT-I, Total execution time (CPU/WALL): 665.09/ 137.22 seconds. +--executable xvtran finished with status 0 in 137.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.68/ 34.49 seconds. +--executable xintprc finished with status 0 in 34.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.58/ 6.69 seconds. +--executable xfillfc finished with status 0 in 6.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98030 1.98021 1.98016 1.96121 1.96114 1.96050 + 1.96024 1.95067 1.93842 1.93816 1.93790 1.93759 1.93700 1.93432 + 1.93150 1.93134 1.93103 1.92832 1.91593 1.89706 1.88743 1.88257 + 1.87764 0.12861 0.11537 0.11263 0.10237 0.08074 0.07710 0.07315 + 0.07039 0.06313 0.02749 0.02644 0.02601 0.02569 0.02344 0.02342 + 0.01806 0.01714 0.01706 0.01469 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01126 0.00978 0.00975 0.00922 0.00919 0.00898 0.00894 + 0.00878 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00754 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00630 0.00622 0.00586 0.00552 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00318 0.00314 0.00299 + 0.00294 0.00291 0.00282 0.00280 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00067 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1116.74/ 173.10 seconds. +--executable xdens finished with status 0 in 173.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 78.54/ 60.27 seconds. +--executable xanti finished with status 0 in 60.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 894.85/ 29.24 seconds. +--executable xbcktrn finished with status 0 in 29.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2941573105 + C #2 y -2.0454784392 + C #2 z 1.4051298360 + C #3 x 2.7033450793 + C #3 z -0.0665871265 + O #4 y 2.6499119130 + O #4 z -1.6988695239 + O #5 x -3.3167774668 + O #5 z 0.0661695040 + + + FE#1 0.0000000000 0.0000000000 0.2941573105 + C #2 1 0.0000000000 -1.0227392196 0.7025649180 + C #2 2 0.0000000000 1.0227392196 0.7025649180 + C #3 1 1.3516725397 0.0000000000 -0.0332935632 + C #3 2 -1.3516725397 0.0000000000 -0.0332935632 + O #4 1 0.0000000000 1.3249559565 -0.8494347620 + O #4 2 0.0000000000 -1.3249559565 -0.8494347620 + O #5 1 -1.6583887334 0.0000000000 0.0330847520 + O #5 2 1.6583887334 0.0000000000 0.0330847520 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.3352093454 + C #2 y -22.6085179358 + C #2 z -1.2624411107 + C #3 x 12.0544652658 + C #3 z -6.3572071290 + O #4 y -94.0295304949 + O #4 z 53.7115091092 + O #5 x 109.4769301644 + O #5 z -6.7566515242 + + + FE#1 0.0000000000 0.0000000000 -39.3352093454 + C #2 1 0.0000000000 -11.3042589679 -0.6312205553 + C #2 2 0.0000000000 11.3042589679 -0.6312205553 + C #3 1 6.0272326329 0.0000000000 -3.1786035645 + C #3 2 -6.0272326329 0.0000000000 -3.1786035645 + O #4 1 0.0000000000 -47.0147652474 26.8557545546 + O #4 2 0.0000000000 47.0147652474 26.8557545546 + O #5 1 54.7384650822 0.0000000000 -3.3783257621 + O #5 2 -54.7384650822 0.0000000000 -3.3783257621 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2237363388 + C #2 y -0.7376921404 + C #2 z 0.5283846964 + C #3 x 0.9978284616 + C #3 z -0.0335363564 + O #4 y 1.1579124442 + O #4 z -0.7466262689 + O #5 x -1.4863672843 + O #5 z 0.0280415901 + + + FE#1 0.0000000000 0.0000000000 0.2237363388 + C #2 1 0.0000000000 -0.3688460702 0.2641923482 + C #2 2 0.0000000000 0.3688460702 0.2641923482 + C #3 1 0.4989142308 0.0000000000 -0.0167681782 + C #3 2 -0.4989142308 0.0000000000 -0.0167681782 + O #4 1 0.0000000000 0.5789562221 -0.3733131344 + O #4 2 0.0000000000 -0.5789562221 -0.3733131344 + O #5 1 -0.7431836421 0.0000000000 0.0140207951 + O #5 2 0.7431836421 0.0000000000 0.0140207951 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01828723 -5.12997533 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.86 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.5616820985 + C #2 y 8.1324690673 + C #2 z 2.9892647675 + C #3 x -0.6871488562 + C #3 z 2.3350939370 + O #4 y 52.6955700282 + O #4 z -30.4605274397 + O #5 x -62.1960228035 + O #5 z 3.5744866366 + + + FE#1 0.0000000000 0.0000000000 21.5616820985 + C #2 1 0.0000000000 4.0662345337 1.4946323838 + C #2 2 0.0000000000 -4.0662345337 1.4946323838 + C #3 1 -0.3435744281 0.0000000000 1.1675469685 + C #3 2 0.3435744281 0.0000000000 1.1675469685 + O #4 1 0.0000000000 26.3477850141 -15.2302637199 + O #4 2 0.0000000000 -26.3477850141 -15.2302637199 + O #5 1 -31.0980114017 0.0000000000 1.7872433183 + O #5 2 31.0980114017 0.0000000000 1.7872433183 + + + Evaluation of 2e integral derivatives required 8065.77 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0002051183 + C #2 y 0.0005601994 + C #2 z -0.0003048383 + C #3 x 0.0001321396 + C #3 z 0.0001749760 + O #4 y 0.0000276380 + O #4 z -0.0000166671 + O #5 x 0.0007993661 + O #5 z -0.0000585889 + + + FE#1 0.0000000000 0.0000000000 0.0002051183 + C #2 1 0.0000000000 0.0002800997 -0.0001524191 + C #2 2 0.0000000000 -0.0002800997 -0.0001524191 + C #3 1 0.0000660698 0.0000000000 0.0000874880 + C #3 2 -0.0000660698 0.0000000000 0.0000874880 + O #4 1 0.0000000000 0.0000138190 -0.0000083336 + O #4 2 0.0000000000 -0.0000138190 -0.0000083336 + O #5 1 0.0003996830 0.0000000000 -0.0000292945 + O #5 2 -0.0003996830 0.0000000000 -0.0000292945 + + + Molecular gradient norm 0.107E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.69498275 -1.76647026 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8071.58/ 407.80 seconds. +--executable xvdint finished with status 0 in 408.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 13. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8960198279318070E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000205118317257 + 0.000000000000000 0.000280099684105 -0.000152419131759 + 0.000000000000000 -0.000280099684105 -0.000152419131759 + 0.000066069777905 0.000000000000000 0.000087488003376 + -0.000066069777905 0.000000000000000 0.000087488003376 + 0.000000000000000 0.000013819019351 -0.000008333571582 + 0.000000000000000 -0.000013819019351 -0.000008333571582 + 0.000399683045183 0.000000000000000 -0.000029294458679 + -0.000399683045183 0.000000000000000 -0.000029294458679 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000003 + [RC1 ] 3.366127892203868 -0.000318391939336 + [AC1 ] 1.128044873582157 0.000059647722309 + [RC1 ] 3.366127892203868 -0.000318391939336 + [AC1 ] 1.128044873582157 0.000059647722309 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.453981123462003 0.000063783323061 + [AC2 ] 1.596680738325137 -0.000307986947092 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.453981123462003 0.000063783323061 + [AC2 ] 1.596680738325137 -0.000307986947092 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.538012301411322 -0.000016117903794 + [AO1 ] 1.077220294801119 0.000004384792257 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.538012301411322 -0.000016117903794 + [AO1 ] 1.077220294801119 0.000004384792257 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.620077210213786 0.000400232030840 + [AO2 ] 1.592858767634114 0.000115043324509 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.620077210213786 0.000400232030840 + [AO2 ] 1.592858767634114 0.000115043324509 + [D180 ] 3.141592653589793 -0.000000000000000 + 12 -1 0 **** + Hessian from cycle 12 read. + BFGS update using last two gradients and previous step. + Optimization cycle 13. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.399578 -0.230944 -0.050573 -0.012173 -0.702352 + AC1 -0.230944 1.200511 -0.090967 0.056730 0.357878 + RC2 -0.050573 -0.090967 1.560643 0.000322 -0.244600 + AC2 -0.012173 0.056730 0.000322 1.244899 -0.193826 + RO1 -0.702352 0.357878 -0.244600 -0.193826 1.469468 + AO1 0.275427 -0.779616 0.116424 0.029882 -0.315339 + RO2 -0.103890 0.078884 -0.923902 0.117795 -0.193962 + AO2 -0.119184 0.017466 -0.130819 -0.883378 0.056681 + + AO1 RO2 AO2 + RC1 0.275427 -0.103890 -0.119184 + AC1 -0.779616 0.078884 0.017466 + RC2 0.116424 -0.923902 -0.130819 + AC2 0.029882 0.117795 -0.883378 + RO1 -0.315339 -0.193962 0.056681 + AO1 0.887823 -0.020273 -0.047319 + RO2 -0.020273 1.396745 -0.203915 + AO2 -0.047319 -0.203915 0.930939 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.236811 0.021807 0.265429 0.592132 0.499561 + AC1 -0.173143 -0.592245 0.089230 -0.052578 0.609641 + RC2 0.306638 -0.001762 0.464982 -0.357632 0.046226 + AC2 0.484403 -0.154282 -0.411504 0.093103 -0.100633 + RO1 0.265558 -0.023225 0.340382 0.567804 -0.370728 + AO1 -0.156629 -0.755179 0.123790 0.070220 -0.464004 + RO2 0.326833 -0.001506 0.516184 -0.399622 -0.052870 + AO2 0.619189 -0.232653 -0.372039 -0.151713 0.104780 + + 6 7 8 + RC1 0.167526 0.191216 0.456270 + AC1 -0.237883 -0.060563 -0.420265 + RC2 -0.302250 -0.592163 0.343092 + AC2 -0.679593 0.278942 0.117326 + RO1 -0.071218 -0.242354 -0.537989 + AO1 0.158271 0.074906 0.372769 + RO2 0.103084 0.642931 -0.200631 + AO2 0.566918 -0.231509 -0.122785 + The eigenvalues of the Hessian matrix: + 0.05325 0.25052 0.44500 0.90853 1.36691 1.95968 + 2.40465 2.70206 + Gradients along Hessian eigenvectors: + -0.00003 -0.00004 0.00033 -0.00061 -0.00013 0.00033 + 0.00007 -0.00038 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00081. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0003183919 0.0001475320 1.7812781608 1.7814256928 + AC1 0.0000596477 -0.0092727406 64.6322103576 64.6229376170 + RC2 0.0000637833 -0.0001196854 1.8277680884 1.8276484030 + AC2 -0.0003079869 0.0282163975 91.4830675359 91.5112839334 + RO1 -0.0000161179 0.0000586126 2.9305898892 2.9306485018 + AO1 0.0000043848 -0.0101431966 61.7201764979 61.7100333013 + RO2 0.0004002320 -0.0002110636 2.9740167685 2.9738057050 + AO2 0.0001150433 0.0141847336 91.2640847458 91.2782694794 +-------------------------------------------------------------------------- + Minimum force: 0.000004385 / RMS force: 0.000217243 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264190808 0.0403577264 0.0510768758 + Rotational constants (in MHz): + 792.0242279726 1209.8943684670 1531.2464286691 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 -0.00000000 -0.66934859 + X 0 -0.00000000 -0.00000000 1.69280956 + C 6 -0.00000000 -3.04157180 0.77340397 + C 6 0.00000000 3.04157180 0.77340397 + C 6 3.45255356 -0.00000000 -0.76043731 + C 6 -3.45255356 0.00000000 -0.76043731 + O 8 -0.00000000 -4.87665164 1.95535632 + O 8 0.00000000 4.87665164 1.95535632 + O 8 5.61827986 -0.00000000 -0.79471328 + O 8 -5.61827986 0.00000000 -0.79471328 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78143 1.68146 0.00000 + C [ 4] 1.78143 1.68146 3.21906 0.00000 + C [ 5] 1.82765 2.24127 2.56659 2.56659 0.00000 + C [ 6] 1.82765 2.24127 2.56659 2.56659 3.65403 + O [ 7] 2.93065 2.58435 1.15508 4.23657 3.47317 + O [ 8] 2.93065 2.58435 4.23657 1.15508 3.47317 + O [ 9] 2.97381 3.25144 3.48113 3.48113 1.14620 + O [10] 2.97381 3.25144 3.48113 3.48113 4.80011 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47317 0.00000 + O [ 8] 3.47317 5.16123 0.00000 + O [ 9] 4.80011 4.19720 4.19720 0.00000 + O [10] 1.14620 4.19720 4.19720 5.94613 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510768758 0.0403577264 0.0264190808 + Rotational constants (in MHz): + 1531.2464286691 1209.8943684670 792.0242279726 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.01/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 -0.000000000000000 -0.669348590799776 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 + 8.00000000 1 4 1 1 1 1 +O #5 5.618279856084948 -0.000000000000001 -0.794713277220643 + 10 4 + 15330.000000000000 5.0799999999999999E-004 0.0000000000000000 + 2299.0000000000000 3.9290000000000002E-003 0.0000000000000000 + 522.39999999999998 2.0243000000000001E-002 0.0000000000000000 + 147.30000000000001 7.9181000000000001E-002 0.0000000000000000 + 47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 586.8294361921 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.27/ 0.11 SECONDS. + @TWOEL-I, 24935878 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102493249 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52976705 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82605608 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263011440. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3518.85/ 150.31 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3521.06/ 150.46 seconds. +--executable xvmol finished with status 0 in 150.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.31/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + 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-1713.328900313291342 0.1390869420D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 230 -1713.328900313287249 0.1841991004D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 231 -1713.328900313296344 0.1711210951D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 232 -1713.328900313301347 0.1348072765D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 233 -1713.328900313318627 0.4123084790D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 234 -1713.328900313320901 0.6932997509D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 235 -1713.328900313303166 0.5746352560D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 236 -1713.328900313313170 0.5863636243D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 237 -1713.328900313306349 0.8616689584D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 238 -1713.328900313317718 0.1015347362D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000142 + E(SCF)= -1713.328900313307713 0.8433320708D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080240350 -7110.5528275131 A1 A1 (1) + 2 2 -31.8798448000 -867.4946795849 A1 A1 (1) + 3 109 -27.3703909707 -744.7862025127 B1 B1 (2) + 4 185 -27.3589397377 -744.4745986201 B2 B2 (3) + 5 3 -27.3471833788 -744.1546918301 A1 A1 (1) + 6 110 -20.6764112288 -562.6337532830 E B1 (2) + 7 4 -20.6764108585 -562.6337432073 E A1 (1) + 8 186 -20.6422694784 -561.7047090235 E B2 (3) + 9 5 -20.6422693616 -561.7047058447 E A1 (1) + 10 111 -11.3933007036 -310.0274736364 E B1 (2) + 11 6 -11.3932995590 -310.0274424909 E A1 (1) + 12 187 -11.3713401500 -309.4298965931 E B2 (3) + 13 7 -11.3713394386 -309.4298772341 E A1 (1) + 14 8 -4.0810216059 -111.0502435820 A1 A1 (1) + 15 112 -2.6751407106 -72.7942795238 B1 B1 (2) + 16 188 -2.6680557445 -72.6014877956 B2 B2 (3) + 17 9 -2.6494214178 -72.0944219892 A1 A1 (1) + 18 10 -1.5225401000 -41.4304224027 A1 A1 (1) + 19 113 -1.5224263217 -41.4273263372 B1 B1 (2) + 20 11 -1.4876087834 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31.4962357792 A1 A1 (1) + 106 210 1.1756796966 31.9918709790 B2 B2 (3) + 107 134 1.1954691386 32.5303690736 B1 B1 (2) + 108 211 1.2754722278 34.7073638055 B2 B2 (3) + 109 135 1.2822413105 34.8915599115 B1 B1 (2) + 110 43 1.3031210576 35.4597267138 A1 A1 (1) + 111 44 1.3455348078 36.6138635334 A1 A1 (1) + 112 212 1.4376260361 39.1197932545 B2 B2 (3) + 113 45 1.4535308070 39.5525840731 A1 A1 (1) + 114 274 1.4647255406 39.8572082602 A2 A2 (4) + 115 136 1.4821044538 40.3301125309 B1 B1 (2) + 116 46 1.5075676182 41.0230004604 A1 A1 (1) + 117 213 1.5079974553 41.0346969222 B2 B2 (3) + 118 137 1.5182171717 41.3127895425 B1 B1 (2) + 119 47 1.6678444515 45.3843548217 A1 A1 (1) + 120 138 1.7003674109 46.2693495391 B1 B1 (2) + 121 275 1.7553298633 47.7649539044 A2 A2 (4) + 122 214 1.7648039603 48.0227571890 B2 B2 (3) + 123 48 1.7985123468 48.9400090194 A1 A1 (1) + 124 276 1.8124225121 49.3185238604 A2 A2 (4) + 125 139 1.8168405793 49.4387455802 B1 B1 (2) + 126 49 1.8390257934 50.0424359475 A1 A1 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B1 (2) + 191 231 3.3690100294 91.6754235889 B2 B2 (3) + 192 289 3.3721549824 91.7610021106 A2 A2 (4) + 193 69 3.3784977994 91.9335989364 A1 A1 (1) + 194 70 3.4431524745 93.6929420873 A1 A1 (1) + 195 232 3.4550115881 94.0156449748 B2 B2 (3) + 196 290 3.5151398911 95.6518192802 A2 A2 (4) + 197 71 3.5518058992 96.6495520864 A1 A1 (1) + 198 157 3.5623277602 96.9358664780 B1 B1 (2) + 199 233 3.6110815410 98.2625243001 B2 B2 (3) + 200 72 3.6133091671 98.3231410899 A1 A1 (1) + 201 158 3.7373104765 101.6973882601 B1 B1 (2) + 202 234 3.7497700767 102.0364312201 B2 B2 (3) + 203 73 3.7944901026 103.2533249892 A1 A1 (1) + 204 159 3.8411740651 104.5236601912 B1 B1 (2) + 205 291 3.8783142622 105.5342963351 A2 A2 (4) + 206 235 3.8916476581 105.8971164816 B2 B2 (3) + 207 74 3.8991977409 106.1025646810 A1 A1 (1) + 208 160 3.9571866015 107.6805217992 B1 B1 (2) + 209 75 3.9810121437 108.3288477623 A1 A1 (1) + 210 76 4.0559136055 110.3670201557 A1 A1 (1) + 211 236 4.0753263474 110.8952677186 B2 B2 (3) + 212 237 4.0891290641 111.2708587352 B2 B2 (3) + 213 292 4.1052346019 111.7091126982 A2 A2 (4) + 214 161 4.1075884115 111.7731631143 B1 B1 (2) + 215 77 4.1161357676 112.0057484983 A1 A1 (1) + 216 162 4.5741008029 124.4676106583 B1 B1 (2) + 217 78 4.6215543666 125.7588877744 A1 A1 (1) + 218 238 4.6321214087 126.0464316072 B2 B2 (3) + 219 79 4.6363948272 126.1627172362 A1 A1 (1) + 220 293 4.6489153820 126.5034188537 A2 A2 (4) + 221 163 4.6709185609 127.1021557897 B1 B1 (2) + 222 239 4.6731826274 127.1637641736 B2 B2 (3) + 223 294 4.6827609245 127.4244028870 A2 A2 (4) + 224 80 4.8472415080 131.9001471062 A1 A1 (1) + 225 164 4.8759965922 132.6826127283 B1 B1 (2) + 226 81 4.9265309958 134.0577237581 A1 A1 (1) + 227 240 4.9731022083 135.3249908786 B2 B2 (3) + 228 82 5.0444223127 137.2657095832 A1 A1 (1) + 229 241 5.1015982605 138.8215462186 B2 B2 (3) + 230 83 5.1558019609 140.2965038918 A1 A1 (1) + 231 165 5.3417263274 145.3557631125 B1 B1 (2) + 232 166 5.5003993124 149.6734745417 B1 B1 (2) + 233 295 5.5093791266 149.9178277110 A2 A2 (4) + 234 242 5.5095593861 149.9227328209 B2 B2 (3) + 235 84 5.5101768816 149.9395357266 A1 A1 (1) + 236 167 5.5146377890 150.0609231892 B1 B1 (2) + 237 243 5.5383655814 150.7065892457 B2 B2 (3) + 238 85 5.5387899257 150.7181362407 A1 A1 (1) + 239 296 5.5390373420 150.7248687789 A2 A2 (4) + 240 168 5.5462153911 150.9201934267 B1 B1 (2) + 241 86 5.6638006347 154.1198505709 A1 A1 (1) + 242 297 5.7674266804 156.9396586309 A2 A2 (4) + 243 244 5.8567837127 159.3711870983 B2 B2 (3) + 244 169 5.9038654111 160.6523452441 B1 B1 (2) + 245 298 5.9075605807 160.7528959193 A2 A2 (4) + 246 87 5.9203475029 161.1008457636 A1 A1 (1) + 247 299 5.9278914515 161.3061270409 A2 A2 (4) + 248 245 5.9328311413 161.4405428320 B2 B2 (3) + 249 88 5.9397933728 161.6299947839 A1 A1 (1) + 250 170 5.9440767283 161.7465508120 B1 B1 (2) + 251 246 6.0435334044 164.4529045580 B2 B2 (3) + 252 89 6.3640571441 173.1747989287 A1 A1 (1) + 253 300 6.7328468124 183.2100759846 A2 A2 (4) + 254 90 6.7420905319 183.4616103823 A1 A1 (1) + 255 171 6.7424089090 183.4702738614 B1 B1 (2) + 256 247 6.7443250774 183.5224154551 B2 B2 (3) + 257 301 6.7454858676 183.5540021623 A2 A2 (4) + 258 172 6.7614652131 183.9888222602 B1 B1 (2) + 259 302 6.7697000480 184.2129035100 A2 A2 (4) + 260 173 6.7730388923 184.3037580817 B1 B1 (2) + 261 248 6.7791135042 184.4690566762 B2 B2 (3) + 262 91 6.7825039014 184.5613140720 A1 A1 (1) + 263 92 6.8069959504 185.2277766095 A1 A1 (1) + 264 249 6.8152040308 185.4511298323 B2 B2 (3) + 265 93 6.8313981317 185.8917937205 A1 A1 (1) + 266 174 6.8350042134 185.9899201927 B1 B1 (2) + 267 250 6.8737831881 187.0451497398 B2 B2 (3) + 268 94 6.9607646686 189.4120361547 A1 A1 (1) + 269 175 6.9637413607 189.4930360647 B1 B1 (2) + 270 303 6.9944702642 190.3292120395 A2 A2 (4) + 271 251 7.0157026253 190.9069739570 B2 B2 (3) + 272 95 7.0808703872 192.6802789105 A1 A1 (1) + 273 96 7.2618013880 197.6036617442 A1 A1 (1) + 274 176 7.2672359957 197.7515449383 B1 B1 (2) + 275 304 7.2698767400 197.8234032425 A2 A2 (4) + 276 252 7.2723224011 197.8899530640 B2 B2 (3) + 277 305 7.3005441256 198.6579052294 A2 A2 (4) + 278 177 7.3010223498 198.6709183722 B1 B1 (2) + 279 97 7.3019980304 198.6974679925 A1 A1 (1) + 280 253 7.3135545363 199.0119365030 B2 B2 (3) + 281 98 7.4630377669 203.0795820030 A1 A1 (1) + 282 178 7.4939439806 203.9205828329 B1 B1 (2) + 283 254 7.5121823596 204.4168743585 B2 B2 (3) + 284 99 7.5362361024 205.0714099763 A1 A1 (1) + 285 100 7.9798091906 217.1416473447 A1 A1 (1) + 286 101 8.0315090542 218.5484721548 A1 A1 (1) + 287 255 8.0598920498 219.3208127300 B2 B2 (3) + 288 179 8.2470298472 224.4130910821 B1 B1 (2) + 289 256 9.0160037488 245.3379347433 B2 B2 (3) + 290 306 9.0196757090 245.4378538600 A2 A2 (4) + 291 102 9.0265743994 245.6255767711 A1 A1 (1) + 292 180 9.0800838139 247.0816419649 B1 B1 (2) + 293 181 9.1624149666 249.3219865259 B1 B1 (2) + 294 307 9.1639819573 249.3646265107 A2 A2 (4) + 295 103 9.2008130742 250.3668521548 A1 A1 (1) + 296 257 9.2923543970 252.8578181842 B2 B2 (3) + 297 104 9.4426208433 256.9467760667 A1 A1 (1) + 298 182 9.6094319933 261.4859382252 B1 B1 (2) + 299 308 9.6687132787 263.0990640109 A2 A2 (4) + 300 105 9.7665923150 265.7624879946 A1 A1 (1) + 301 258 9.8024159798 266.7372994739 B2 B2 (3) + 302 259 10.0622776460 273.8084949022 B2 B2 (3) + 303 106 10.1808279111 277.0344116172 A1 A1 (1) + 304 183 10.2818561459 279.7835296488 B1 B1 (2) + 305 107 14.5386224007 395.6160282541 A1 A1 (1) + 306 108 14.6018600310 397.3368116555 A1 A1 (1) + 307 260 14.6468757460 398.5617515377 B2 B2 (3) + 308 184 14.9868194929 407.8120911679 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1118.18/ 321.96 seconds. +--executable xvscf finished with status 0 in 321.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24935878 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52976705 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102493249 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82605608 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225401 1 147 3.1344471 2 + 2 -1.4876088 1 148 3.1373076 2 + 3 -0.8444550 1 149 3.1962138 2 + 4 -0.7963712 1 150 3.2801709 2 + 5 -0.7115671 1 151 3.3573910 2 + 6 -0.6503447 1 152 3.3687508 2 + 7 -0.6281545 1 153 3.5623278 2 + 8 -0.5987040 1 154 3.7373105 2 + 9 -0.3520013 1 155 3.8411741 2 + 10 -1.5224263 2 156 3.9571866 2 + 11 -0.8201689 2 157 4.1075884 2 + 12 -0.6592687 2 158 4.5741008 2 + 13 -0.6484788 2 159 4.6709186 2 + 14 -0.5970969 2 160 4.8759966 2 + 15 -0.4306236 2 161 5.3417263 2 + 16 -1.4874742 3 162 5.5003993 2 + 17 -0.7942671 3 163 5.5146378 2 + 18 -0.6622750 3 164 5.5462154 2 + 19 -0.6288643 3 165 5.9038654 2 + 20 -0.6101039 3 166 5.9440767 2 + 21 -0.3342109 3 167 6.7424089 2 + 22 -0.6666425 4 168 6.7614652 2 + 23 -0.6194896 4 169 6.7730389 2 + 24 -0.4264849 4 170 6.8350042 2 + 25 0.0082505 1 171 6.9637414 2 + 26 0.0775674 1 172 7.2672360 2 + 27 0.1210586 1 173 7.3010223 2 + 28 0.1577612 1 174 7.4939440 2 + 29 0.2615626 1 175 8.2470298 2 + 30 0.2735260 1 176 9.0800838 2 + 31 0.3533834 1 177 9.1624150 2 + 32 0.3883744 1 178 9.6094320 2 + 33 0.4293889 1 179 10.2818561 2 + 34 0.4689079 1 180 14.9868195 2 + 35 0.5157041 1 181 0.1017346 3 + 36 0.5697128 1 182 0.1317093 3 + 37 0.6018697 1 183 0.1791173 3 + 38 0.6580950 1 184 0.2844960 3 + 39 0.7211872 1 185 0.4219248 3 + 40 0.7723273 1 186 0.4816317 3 + 41 0.7901043 1 187 0.5305869 3 + 42 0.8468209 1 188 0.6602506 3 + 43 0.8923792 1 189 0.6919355 3 + 44 0.8993019 1 190 0.7720650 3 + 45 0.9755659 1 191 0.8230744 3 + 46 1.0956432 1 192 0.8847570 3 + 47 1.1184457 1 193 0.9101225 3 + 48 1.1574654 1 194 0.9476266 3 + 49 1.3031211 1 195 1.0965826 3 + 50 1.3455348 1 196 1.1756797 3 + 51 1.4535308 1 197 1.2754722 3 + 52 1.5075676 1 198 1.4376260 3 + 53 1.6678445 1 199 1.5079975 3 + 54 1.7985123 1 200 1.7648040 3 + 55 1.8390258 1 201 1.8725231 3 + 56 1.9165466 1 202 1.9071368 3 + 57 2.0165068 1 203 2.1576106 3 + 58 2.1984839 1 204 2.2336652 3 + 59 2.2803639 1 205 2.3376299 3 + 60 2.3323698 1 206 2.4007478 3 + 61 2.3991425 1 207 2.4666174 3 + 62 2.4396810 1 208 2.5291480 3 + 63 2.4970464 1 209 2.7823166 3 + 64 2.5290784 1 210 2.8294726 3 + 65 2.6589179 1 211 2.8846670 3 + 66 2.7416637 1 212 2.9297098 3 + 67 2.8241428 1 213 3.0055072 3 + 68 2.8997006 1 214 3.0945150 3 + 69 2.9180325 1 215 3.1722605 3 + 70 3.1257952 1 216 3.2502628 3 + 71 3.1546620 1 217 3.3690100 3 + 72 3.2225818 1 218 3.4550116 3 + 73 3.2980787 1 219 3.6110815 3 + 74 3.3352609 1 220 3.7497701 3 + 75 3.3784978 1 221 3.8916477 3 + 76 3.4431525 1 222 4.0753263 3 + 77 3.5518059 1 223 4.0891291 3 + 78 3.6133092 1 224 4.6321214 3 + 79 3.7944901 1 225 4.6731826 3 + 80 3.8991977 1 226 4.9731022 3 + 81 3.9810121 1 227 5.1015983 3 + 82 4.0559136 1 228 5.5095594 3 + 83 4.1161358 1 229 5.5383656 3 + 84 4.6215544 1 230 5.8567837 3 + 85 4.6363948 1 231 5.9328311 3 + 86 4.8472415 1 232 6.0435334 3 + 87 4.9265310 1 233 6.7443251 3 + 88 5.0444223 1 234 6.7791135 3 + 89 5.1558020 1 235 6.8152040 3 + 90 5.5101769 1 236 6.8737832 3 + 91 5.5387899 1 237 7.0157026 3 + 92 5.6638006 1 238 7.2723224 3 + 93 5.9203475 1 239 7.3135545 3 + 94 5.9397934 1 240 7.5121824 3 + 95 6.3640571 1 241 8.0598920 3 + 96 6.7420905 1 242 9.0160037 3 + 97 6.7825039 1 243 9.2923544 3 + 98 6.8069960 1 244 9.8024160 3 + 99 6.8313981 1 245 10.0622776 3 + 100 6.9607647 1 246 14.6468757 3 + 101 7.0808704 1 247 0.1177572 4 + 102 7.2618014 1 248 0.2254261 4 + 103 7.3019980 1 249 0.4226130 4 + 104 7.4630378 1 250 0.4704576 4 + 105 7.5362361 1 251 0.6156210 4 + 106 7.9798092 1 252 0.8412514 4 + 107 8.0315091 1 253 0.8711216 4 + 108 9.0265744 1 254 0.8891957 4 + 109 9.2008131 1 255 1.0080193 4 + 110 9.4426208 1 256 1.1382697 4 + 111 9.7665923 1 257 1.4647255 4 + 112 10.1808279 1 258 1.7553299 4 + 113 14.5386224 1 259 1.8124225 4 + 114 14.6018600 1 260 1.8689123 4 + 115 0.1027923 2 261 2.2625984 4 + 116 0.1286597 2 262 2.3038907 4 + 117 0.1746406 2 263 2.3959389 4 + 118 0.3937886 2 264 2.5010352 4 + 119 0.4265349 2 265 2.7194159 4 + 120 0.4557934 2 266 2.8812671 4 + 121 0.5454187 2 267 2.9356602 4 + 122 0.5792298 2 268 3.1296897 4 + 123 0.7196898 2 269 3.1980671 4 + 124 0.7479201 2 270 3.2816673 4 + 125 0.8333255 2 271 3.3257029 4 + 126 0.8863361 2 272 3.3721550 4 + 127 0.9407179 2 273 3.5151399 4 + 128 0.9766959 2 274 3.8783143 4 + 129 1.0830809 2 275 4.1052346 4 + 130 1.1954691 2 276 4.6489154 4 + 131 1.2822413 2 277 4.6827609 4 + 132 1.4821045 2 278 5.5093791 4 + 133 1.5182172 2 279 5.5390373 4 + 134 1.7003674 2 280 5.7674267 4 + 135 1.8168406 2 281 5.9075606 4 + 136 1.8611751 2 282 5.9278915 4 + 137 2.1921474 2 283 6.7328468 4 + 138 2.2707894 2 284 6.7454859 4 + 139 2.3258669 2 285 6.7697000 4 + 140 2.3741756 2 286 6.9944703 4 + 141 2.4728459 2 287 7.2698767 4 + 142 2.5090014 2 288 7.3005441 4 + 143 2.6762008 2 289 9.0196757 4 + 144 2.7932266 2 290 9.1639820 4 + 145 2.9108368 2 291 9.6687133 4 + 146 2.9428337 2 +------------------------------------------------------------------------ + -1.5225400999883369 -1.4876087833717260 -0.84445498589405321 -0.79637123688934097 -0.71156708205323094 -0.65034467378744876 -0.62815450986455590 -0.59870399413260222 -0.35200130173496602 -1.5224263216700651 -0.82016889792742420 -0.65926871771534545 -0.64847881192396484 -0.59709689783145692 -0.43062358644896492 -1.4874742247543098 -0.79426712313955083 -0.66227498689407982 -0.62886429374489738 -0.61010387841567382 -0.33421089704842127 -0.66664247203685278 -0.61948957034925767 -0.42648491956802309 8.2505428820866325E-003 7.7567378786451438E-002 0.12105861768756697 0.15776120456550791 0.26156263842591099 0.27352596900538001 0.35338336251260438 0.38837438757816189 0.42938886049600983 0.46890790714835073 0.51570405287616128 0.56971281522684336 0.60186972559959739 0.65809501655885272 0.72118716480757483 0.77232727090056130 0.79010432335717729 0.84682088780501774 0.89237919671456412 0.89930192976088674 0.97556587768967840 1.0956431755134080 1.1184457361762088 1.1574654370274111 1.3031210575559484 1.3455348078114746 1.4535308070034829 1.5075676182037452 1.6678444515121700 1.7985123468346094 1.8390257934302787 1.9165465713621497 2.0165067902651690 2.1984838506766549 2.2803639392490247 2.3323697719980574 2.3991424593629729 2.4396809680935121 2.4970463708644579 2.5290783591571584 2.6589178808413747 2.7416636652567465 2.8241428366620296 2.8997005881583444 2.9180324774501387 3.1257951588489354 3.1546620303920636 3.2225818298397537 3.2980786549910466 3.3352609106247808 3.3784977994309942 3.4431524744655730 3.5518058992311143 3.6133091671446804 3.7944901025937399 3.8991977409351950 3.9810121436992905 4.0559136054688452 4.1161357675879797 4.6215543666348120 4.6363948271828646 4.8472415079841999 4.9265309957763765 5.0444223127277885 5.1558019608716856 5.5101768815829910 5.5387899257154958 5.6638006346596228 5.9203475029343648 5.9397933727963279 6.3640571441415155 6.7420905319471540 6.7825039013646453 6.8069959504347537 6.8313981317272452 6.9607646686088591 7.0808703871508776 7.2618013880250558 7.3019980304443592 7.4630377668697001 7.5362361024340165 7.9798091906168729 8.0315090542138474 9.0265743994150522 9.2008130742357714 9.4426208432560568 9.7665923149866316 10.180827911058108 14.538622400728521 14.601860030955933 0.10279233865587618 0.12865967786060378 0.17464056212815970 0.39378860121881393 0.42653485310095490 0.45579341989334288 0.54541869250235819 0.57922980820027659 0.71968975291777182 0.74792010874023496 0.83332546893513026 0.88633610777399718 0.94071793101766499 0.97669585255738522 1.0830809492413347 1.1954691386109295 1.2822413105059713 1.4821044537876222 1.5182171716595052 1.7003674109083993 1.8168405793087119 1.8611751413325233 2.1921474208917724 2.2707893644169572 2.3258669250349602 2.3741755845965646 2.4728459084852261 2.5090013689354222 2.6762007647903050 2.7932266461165698 2.9108368110777203 2.9428336830679873 3.1344471445744220 3.1373075713004073 3.1962138257464718 3.2801709094325098 3.3573909649064309 3.3687507664646246 3.5623277601530252 3.7373104764712926 3.8411740650875514 3.9571866015149171 4.1075884114837518 4.5741008029113832 4.6709185608600761 4.8759965922320641 5.3417263273916440 5.5003993123595745 5.5146377890219060 5.5462153911186682 5.9038654111230571 5.9440767282718383 6.7424089089627861 6.7614652131271615 6.7730388923063440 6.8350042134447495 6.9637413607096699 7.2672359957370345 7.3010223497947688 7.4939439805520429 8.2470298471528967 9.0800838139282547 9.1624149665940582 9.6094319932739651 10.281856145866721 14.986819492900366 0.10173462397848683 0.13170929000216358 0.17911729915974589 0.28449602465785240 0.42192482029669015 0.48163172974299190 0.53058690859572188 0.66025062542733204 0.69193548137072458 0.77206500241222464 0.82307444180236278 0.88475699659277429 0.91012245165117456 0.94762664459663737 1.0965826218038313 1.1756796965696161 1.2754722277554362 1.4376260361118722 1.5079974552939297 1.7648039602800636 1.8725231206640245 1.9071368219800728 2.1576106362538479 2.2336652069430447 2.3376299478441913 2.4007477867655074 2.4666174420111391 2.5291480233862647 2.7823165707592947 2.8294725679943276 2.8846669542533689 2.9297098430951793 3.0055071961911723 3.0945149751146013 3.1722605349456447 3.2502627665627353 3.3690100294172876 3.4550115880823804 3.6110815409725032 3.7497700767439905 3.8916476580764643 4.0753263473766648 4.0891290640954310 4.6321214086897298 4.6731826274428796 4.9731022083419818 5.1015982604754235 5.5095593861257530 5.5383655814322941 5.8567837127407447 5.9328311412510510 6.0435334044061895 6.7443250773886518 6.7791135042490351 6.8152040308349440 6.8737831880983631 7.0157026252857690 7.2723224010741747 7.3135545362619956 7.5121823596245108 8.0598920498114630 9.0160037487573526 9.2923543969552433 9.8024159798455681 10.062277645988326 14.646875746042634 0.11775720202886740 0.22542610842845415 0.42261301984183680 0.47045757088566431 0.61562099311573004 0.84125139780073965 0.87112156626774484 0.88919565709497239 1.0080192674197546 1.1382696910992767 1.4647255405706798 1.7553298633233676 1.8124225121313471 1.8689122739522659 2.2625984421906176 2.3038906749448551 2.3959389490302225 2.5010351886204583 2.7194159200639794 2.8812671293652015 2.9356601615280566 3.1296897422374843 3.1980670902319019 3.2816673389283522 3.3257029162063096 3.3721549824103829 3.5151398910560792 3.8783142622251168 4.1052346018629331 4.6489153819981341 4.6827609244956045 5.5093791266424050 5.5390373419562389 5.7674266803695415 5.9075605806692240 5.9278914515210834 6.7328468123614220 6.7454858675925671 6.7697000480318543 6.9944702642155718 7.2698767399871222 7.3005441255656960 9.0196757089536632 9.1639819572969845 9.6687132786813308 + @CHECKOUT-I, Total execution time (CPU/WALL): 592.85/ 124.30 seconds. +--executable xvtran finished with status 0 in 124.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328900313308 a.u. + E2(AA) = -0.322639303312 a.u. + E2(AB) = -1.498758503887 a.u. + E2(TOT) = -2.144037110510 a.u. + Total MP2 energy = -1715.472937423818 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09186 [ 21 21 183 183]-0.06674 [ 15 24 116 247] 0.06671 +[ 24 15 247 116] 0.06671 [ 21 24 183 247] 0.06656 [ 24 21 247 183] 0.06656 +[ 15 15 116 116]-0.06264 [ 21 15 183 116]-0.05375 [ 15 21 116 183]-0.05375 +[ 24 9 247 28] 0.04895 [ 9 24 28 247] 0.04895 [ 21 9 183 28]-0.04694 +[ 9 21 28 183]-0.04694 [ 9 9 28 28]-0.04254 [ 15 9 116 28]-0.04027 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237492785. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 38.02/ 27.28 seconds. +--executable xintprc finished with status 0 in 27.53 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144037110510 a.u. + The total correlation energy is -1.681686400178 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13271111E+00. + Largest element of DIIS residual : 0.13271111E+00. + The total correlation energy is -2.098131329133 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17013155E+00. + Largest element of DIIS residual : 0.37455883E-01. + The total correlation energy is -1.921379576741 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49753284E-01. + Largest element of DIIS residual : 0.15717004E-01. + The total correlation energy is -1.918352643930 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15888411E-01. + Largest element of DIIS residual : 0.79645508E-02. + The total correlation energy is -1.942300124268 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43127424E-02. + Largest element of DIIS residual : -0.37554078E-02. + The total correlation energy is -1.943382313320 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.31110948E-02. + Largest element of DIIS residual : 0.22247513E-02. + The total correlation energy is -1.942507848534 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26425803E-02. + Largest element of DIIS residual : -0.15230904E-02. + The total correlation energy is -1.943324564758 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.75278883E-03. + Largest element of DIIS residual : 0.53353282E-03. + The total correlation energy is -1.943482625152 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.69973619E-03. + Largest element of DIIS residual : 0.39611141E-03. + The total correlation energy is -1.943222368126 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34968146E-03. + Largest element of DIIS residual : -0.26803973E-03. + The total correlation energy is -1.943279517717 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20179541E-03. + Largest element of DIIS residual : -0.18567401E-03. + The total correlation energy is -1.943293773586 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15558351E-03. + Largest element of DIIS residual : -0.97445739E-04. + The total correlation energy is -1.943244399478 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10557490E-03. + Largest element of DIIS residual : -0.67541800E-04. + The total correlation energy is -1.943294206927 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.67460825E-04. + Largest element of DIIS residual : -0.31576929E-04. + The total correlation energy is -1.943282588609 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.30515923E-04. + Largest element of DIIS residual : -0.12484784E-04. + The total correlation energy is -1.943269422482 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.24166419E-04. + Largest element of DIIS residual : -0.72675757E-05. + The total correlation energy is -1.943281063156 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.20183478E-04. + Largest element of DIIS residual : 0.92163783E-05. + The total correlation energy is -1.943280515465 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.14124308E-04. + Largest element of DIIS residual : 0.75299453E-05. + The total correlation energy is -1.943279049439 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12518259E-04. + Largest element of DIIS residual : 0.44563492E-05. + The total correlation energy is -1.943280388574 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.93428849E-05. + Largest element of DIIS residual : 0.60764626E-05. + The total correlation energy is -1.943279745649 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.37478199E-05. + Largest element of DIIS residual : 0.26710887E-05. + The total correlation energy is -1.943279039230 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44159058E-05. + Largest element of DIIS residual : 0.17620158E-05. + The total correlation energy is -1.943280105737 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.25408314E-05. + Largest element of DIIS residual : 0.10096142E-05. + The total correlation energy is -1.943279414621 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.11052441E-05. + Largest element of DIIS residual : 0.88679761E-06. + The total correlation energy is -1.943279230354 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.83386132E-06. + Largest element of DIIS residual : 0.54079074E-06. + The total correlation energy is -1.943279489298 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.43435436E-06. + Largest element of DIIS residual : -0.28170606E-06. + The total correlation energy is -1.943279506538 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.30653981E-06. + Largest element of DIIS residual : -0.15398350E-06. + The total correlation energy is -1.943279454394 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31566980E-06. + Largest element of DIIS residual : -0.11808658E-06. + The total correlation energy is -1.943279605587 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10737776E-06. + Largest element of DIIS residual : -0.62425807E-07. + The total correlation energy is -1.943279553185 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.80814154E-07. + Largest element of DIIS residual : -0.33975713E-07. + The total correlation energy is -1.943279565718 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.56917426E-07. + Largest element of DIIS residual : 0.27457458E-07. + The total correlation energy is -1.943279566573 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.29290733E-07. + Largest element of DIIS residual : -0.21435906E-07. + The total correlation energy is -1.943279568036 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.27798663E-07. + Largest element of DIIS residual : 0.96943616E-08. + The total correlation energy is -1.943279563895 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.16288997E-07. + Largest element of DIIS residual : -0.71342664E-08. + The total correlation energy is -1.943279569205 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.12183204E-07. + Largest element of DIIS residual : 0.53025583E-08. + The total correlation energy is -1.943279565203 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : 0.74042235E-08. + Largest element of DIIS residual : 0.36629957E-08. + Amplitude equations converged in 36iterations. + The total correlation energy is -1.943279566257 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11334 [ 8 32 ] 0.10447 [ 8 29 ]-0.08806 +[ 24 247 ]-0.06374 [ 21 183 ] 0.05963 [ 9 25 ]-0.05392 +[ 8 30 ]-0.05045 [ 22 247 ]-0.05022 [ 12 116 ]-0.04905 +[ 9 28 ] 0.04551 [ 9 29 ]-0.04162 [ 19 183 ]-0.04125 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03793 [ 8 25 ] 0.03677 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2905449757. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06534 [ 15 15 116 116]-0.05006 [ 21 21 183 183]-0.04473 +[ 24 15 247 116] 0.04122 [ 15 24 116 247] 0.04122 [ 24 21 247 183] 0.03662 +[ 21 24 183 247] 0.03662 [ 9 9 25 25]-0.03211 [ 21 15 183 116]-0.03147 +[ 15 21 116 183]-0.03147 [ 9 9 28 28]-0.03122 [ 24 8 247 32]-0.02981 +[ 8 24 32 247]-0.02981 [ 21 9 183 28]-0.02922 [ 9 21 28 183]-0.02922 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900777108. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144037110510 -1715.472937423818 DIIS + 1 -1.681686400178 -1715.010586713485 DIIS + 2 -2.098131329133 -1715.427031642440 DIIS + 3 -1.921379576741 -1715.250279890049 DIIS + 4 -1.918352643930 -1715.247252957238 DIIS + 5 -1.942300124268 -1715.271200437575 DIIS + 6 -1.943382313320 -1715.272282626628 DIIS + 7 -1.942507848534 -1715.271408161842 DIIS + 8 -1.943324564758 -1715.272224878066 DIIS + 9 -1.943482625152 -1715.272382938460 DIIS + 10 -1.943222368126 -1715.272122681434 DIIS + 11 -1.943279517717 -1715.272179831025 DIIS + 12 -1.943293773586 -1715.272194086893 DIIS + 13 -1.943244399478 -1715.272144712786 DIIS + 14 -1.943294206927 -1715.272194520235 DIIS + 15 -1.943282588609 -1715.272182901917 DIIS + 16 -1.943269422482 -1715.272169735789 DIIS + 17 -1.943281063156 -1715.272181376464 DIIS + 18 -1.943280515465 -1715.272180828772 DIIS + 19 -1.943279049439 -1715.272179362747 DIIS + 20 -1.943280388574 -1715.272180701882 DIIS + 21 -1.943279745649 -1715.272180058957 DIIS + 22 -1.943279039230 -1715.272179352538 DIIS + 23 -1.943280105737 -1715.272180419044 DIIS + 24 -1.943279414621 -1715.272179727929 DIIS + 25 -1.943279230354 -1715.272179543662 DIIS + 26 -1.943279489298 -1715.272179802605 DIIS + 27 -1.943279506538 -1715.272179819846 DIIS + 28 -1.943279454394 -1715.272179767702 DIIS + 29 -1.943279605587 -1715.272179918894 DIIS + 30 -1.943279553185 -1715.272179866492 DIIS + 31 -1.943279565718 -1715.272179879026 DIIS + 32 -1.943279566573 -1715.272179879881 DIIS + 33 -1.943279568036 -1715.272179881344 DIIS + 34 -1.943279563895 -1715.272179877203 DIIS + 35 -1.943279569205 -1715.272179882513 DIIS + 36 -1.943279566257 -1715.272179879565 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272179879565 + E(CCSD + T(CCSD)) = -1715.446578118403 + E(CCSD(T)) = -1715.409703476942 + @CHECKOUT-I, Total execution time (CPU/WALL): 156497.61/ 5153.61 seconds. +--executable xvcc finished with status 0 in 5153.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99425222E-01. + Largest element of DIIS residual : -0.99425222E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10687277E+00. + Largest element of DIIS residual : -0.11497984E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19431553E-01. + Largest element of DIIS residual : 0.11537607E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81271053E-02. + Largest element of DIIS residual : 0.51061475E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80494008E-02. + Largest element of DIIS residual : 0.64429193E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49652560E-02. + Largest element of DIIS residual : 0.33137845E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45415912E-02. + Largest element of DIIS residual : 0.26699324E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23718210E-02. + Largest element of DIIS residual : 0.12859841E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15172331E-02. + Largest element of DIIS residual : 0.65331503E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66159976E-03. + Largest element of DIIS residual : -0.27694004E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31394546E-03. + Largest element of DIIS residual : -0.21275195E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17176890E-03. + Largest element of DIIS residual : -0.14983779E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11665405E-03. + Largest element of DIIS residual : -0.10618984E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.84827582E-04. + Largest element of DIIS residual : 0.72292303E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.55740447E-04. + Largest element of DIIS residual : 0.60400304E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.62886195E-04. + Largest element of DIIS residual : 0.64394660E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47089095E-04. + Largest element of DIIS residual : 0.35550907E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47268995E-04. + Largest element of DIIS residual : 0.34158138E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32348453E-04. + Largest element of DIIS residual : 0.18604242E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23143046E-04. + Largest element of DIIS residual : 0.98425608E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12134213E-04. + Largest element of DIIS residual : 0.51201090E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44920793E-05. + Largest element of DIIS residual : 0.27262100E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31510664E-05. + Largest element of DIIS residual : 0.19213166E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15098148E-05. + Largest element of DIIS residual : 0.14788592E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15379366E-05. + Largest element of DIIS residual : 0.11731701E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11007662E-05. + Largest element of DIIS residual : 0.11142609E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10741765E-05. + Largest element of DIIS residual : 0.87033573E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.82219547E-06. + Largest element of DIIS residual : 0.53104596E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.57279575E-06. + Largest element of DIIS residual : 0.34300495E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27877971E-06. + Largest element of DIIS residual : 0.10592284E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16805179E-06. + Largest element of DIIS residual : 0.91505257E-07. + Convergence information after 32 iterations: + Largest element of residual vector : 0.78049945E-07. + Largest element of DIIS residual : 0.33649501E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.45159170E-07. + Largest element of DIIS residual : 0.34150885E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.38381881E-07. + Largest element of DIIS residual : 0.26856715E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.24477081E-07. + Largest element of DIIS residual : 0.17713163E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.23558640E-07. + Largest element of DIIS residual : 0.17105865E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.11984963E-07. + Largest element of DIIS residual : 0.83930881E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9580.48/ 462.13 seconds. +--executable xlambda finished with status 0 in 462.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.050 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328900313307713 0.0000000000D+00 + + + calling reload -8860408509501 -8860408509809 -8860408401723 -8860408306859 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000142 + E(SCF)= -1713.328900313307713 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080240350 -7110.5528275131 A1 A1 (1) + 2 2 -31.8798448000 -867.4946795849 A1 A1 (1) + 3 109 -27.3703909707 -744.7862025127 B1 B1 (2) + 4 185 -27.3589397377 -744.4745986201 B2 B2 (3) + 5 3 -27.3471833788 -744.1546918301 A1 A1 (1) + 6 110 -20.6764112288 -562.6337532830 E B1 (2) + 7 4 -20.6764108585 -562.6337432073 E A1 (1) + 8 186 -20.6422694784 -561.7047090235 E B2 (3) + 9 5 -20.6422693616 -561.7047058447 E A1 (1) + 10 111 -11.3933007036 -310.0274736364 E B1 (2) + 11 6 -11.3932995590 -310.0274424909 E A1 (1) + 12 187 -11.3713401500 -309.4298965931 E B2 (3) + 13 7 -11.3713394386 -309.4298772341 E A1 (1) + 14 8 -4.0810216059 -111.0502435820 A1 A1 (1) + 15 112 -2.6751407106 -72.7942795238 B1 B1 (2) + 16 188 -2.6680557445 -72.6014877956 B2 B2 (3) + 17 9 -2.6494214178 -72.0944219892 A1 A1 (1) + 18 10 -1.5225401000 -41.4304224027 A1 A1 (1) + 19 113 -1.5224263217 -41.4273263372 B1 B1 (2) + 20 11 -1.4876087834 -40.4798929535 A1 A1 (1) + 21 189 -1.4874742248 -40.4762314274 B2 B2 (3) + 22 12 -0.8444549859 -22.9787883852 A1 A1 (1) + 23 114 -0.8201688979 -22.3179303343 B1 B1 (2) + 24 13 -0.7963712369 -21.6703630557 A1 A1 (1) + 25 190 -0.7942671231 -21.6131072098 B2 B2 (3) + 26 14 -0.7115670821 -19.3627246846 A1 A1 (1) + 27 261 -0.6666424720 -18.1402638973 A2 A2 (4) + 28 191 -0.6622749869 -18.0214185846 B2 B2 (3) + 29 115 -0.6592687177 -17.9396138414 B1 B1 (2) + 30 15 -0.6503446738 -17.6967782606 A1 A1 (1) + 31 116 -0.6484788119 -17.6460055780 B1 B1 (2) + 32 192 -0.6288642937 -17.1122674037 B2 B2 (3) + 33 16 -0.6281545099 -17.0929532024 A1 A1 (1) + 34 262 -0.6194895703 -16.8571682111 A2 A2 (4) + 35 193 -0.6101038784 -16.6017705494 B2 B2 (3) + 36 17 -0.5987039941 -16.2915639275 A1 A1 (1) + 37 117 -0.5970968978 -16.2478326138 B1 B1 (2) + 38 118 -0.4306235864 -11.7178635119 B1 B1 (2) + 39 263 -0.4264849196 -11.6052446607 A2 A2 (4) + 40 18 -0.3520013017 -9.5784423788 A1 A1 (1) + 41 194 -0.3342108970 -9.0943408560 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082505429 0.2245086856 A1 A1 (1) + 43 20 0.0775673788 2.1107156835 A1 A1 (1) + 44 195 0.1017346240 2.7683398581 B2 B2 (3) + 45 119 0.1027923387 2.7971217377 B1 B1 (2) + 46 264 0.1177572020 3.2043363725 A2 A2 (4) + 47 21 0.1210586177 3.2941724598 A1 A1 (1) + 48 120 0.1286596779 3.5010078224 B1 B1 (2) + 49 196 0.1317092900 3.5839919876 B2 B2 (3) + 50 22 0.1577612046 4.2929006231 A1 A1 (1) + 51 121 0.1746405621 4.7522112933 B1 B1 (2) + 52 197 0.1791172992 4.8740295010 B2 B2 (3) + 53 265 0.2254261084 6.1341562648 A2 A2 (4) + 54 23 0.2615626384 7.1174812373 A1 A1 (1) + 55 24 0.2735259690 7.4430200125 A1 A1 (1) + 56 198 0.2844960247 7.7415304027 B2 B2 (3) + 57 25 0.3533833625 9.6160501645 A1 A1 (1) + 58 26 0.3883743876 10.5682043631 A1 A1 (1) + 59 122 0.3937886012 10.7155326063 B1 B1 (2) + 60 199 0.4219248203 11.4811580511 B2 B2 (3) + 61 266 0.4226130198 11.4998849127 A2 A2 (4) + 62 123 0.4265348531 11.6066034212 B1 B1 (2) + 63 27 0.4293888605 11.6842649106 A1 A1 (1) + 64 124 0.4557934199 12.4027694999 B1 B1 (2) + 65 28 0.4689079071 12.7596328407 A1 A1 (1) + 66 267 0.4704575709 12.8018013348 A2 A2 (4) + 67 200 0.4816317297 13.1058656556 B2 B2 (3) + 68 29 0.5157040529 14.0330207037 A1 A1 (1) + 69 201 0.5305869086 14.4380037968 B2 B2 (3) + 70 125 0.5454186925 14.8415971552 B1 B1 (2) + 71 30 0.5697128152 15.5026738430 A1 A1 (1) + 72 126 0.5792298082 15.7616443876 B1 B1 (2) + 73 31 0.6018697256 16.3777078601 A1 A1 (1) + 74 268 0.6156209931 16.7518988728 A2 A2 (4) + 75 32 0.6580950166 17.9076758092 A1 A1 (1) + 76 202 0.6602506254 17.9663329086 B2 B2 (3) + 77 203 0.6919354814 18.8285216716 B2 B2 (3) + 78 127 0.7196897529 19.5837537957 B1 B1 (2) + 79 33 0.7211871648 19.6245004447 A1 A1 (1) + 80 128 0.7479201087 20.3519408315 B1 B1 (2) + 81 204 0.7720650024 21.0089567904 B2 B2 (3) + 82 34 0.7723272709 21.0160934788 A1 A1 (1) + 83 35 0.7901043234 21.4998316689 A1 A1 (1) + 84 205 0.8230744418 22.3969942026 B2 B2 (3) + 85 129 0.8333254689 22.6759388322 B1 B1 (2) + 86 269 0.8412513978 22.8916143213 A2 A2 (4) + 87 36 0.8468208878 23.0431678492 A1 A1 (1) + 88 270 0.8711215663 23.7044229277 A2 A2 (4) + 89 206 0.8847569966 24.0754618501 B2 B2 (3) + 90 130 0.8863361078 24.1184316499 B1 B1 (2) + 91 271 0.8891956571 24.1962439428 A2 A2 (4) + 92 37 0.8923791967 24.2828724600 A1 A1 (1) + 93 38 0.8993019298 24.4712496031 A1 A1 (1) + 94 207 0.9101224517 24.7656909728 B2 B2 (3) + 95 131 0.9407179310 25.5982362922 B1 B1 (2) + 96 208 0.9476266446 25.7862319462 B2 B2 (3) + 97 39 0.9755658777 26.5464971298 A1 A1 (1) + 98 132 0.9766958526 26.5772453091 B1 B1 (2) + 99 272 1.0080192674 27.4295987603 A2 A2 (4) + 100 133 1.0830809492 29.4721309630 B1 B1 (2) + 101 40 1.0956431755 29.8139665185 A1 A1 (1) + 102 209 1.0965826218 29.8395301517 B2 B2 (3) + 103 41 1.1184457362 30.4344557392 A1 A1 (1) + 104 273 1.1382696911 30.9738929771 A2 A2 (4) + 105 42 1.1574654370 31.4962357792 A1 A1 (1) + 106 210 1.1756796966 31.9918709790 B2 B2 (3) + 107 134 1.1954691386 32.5303690736 B1 B1 (2) + 108 211 1.2754722278 34.7073638055 B2 B2 (3) + 109 135 1.2822413105 34.8915599115 B1 B1 (2) + 110 43 1.3031210576 35.4597267138 A1 A1 (1) + 111 44 1.3455348078 36.6138635334 A1 A1 (1) + 112 212 1.4376260361 39.1197932545 B2 B2 (3) + 113 45 1.4535308070 39.5525840731 A1 A1 (1) + 114 274 1.4647255406 39.8572082602 A2 A2 (4) + 115 136 1.4821044538 40.3301125309 B1 B1 (2) + 116 46 1.5075676182 41.0230004604 A1 A1 (1) + 117 213 1.5079974553 41.0346969222 B2 B2 (3) + 118 137 1.5182171717 41.3127895425 B1 B1 (2) + 119 47 1.6678444515 45.3843548217 A1 A1 (1) + 120 138 1.7003674109 46.2693495391 B1 B1 (2) + 121 275 1.7553298633 47.7649539044 A2 A2 (4) + 122 214 1.7648039603 48.0227571890 B2 B2 (3) + 123 48 1.7985123468 48.9400090194 A1 A1 (1) + 124 276 1.8124225121 49.3185238604 A2 A2 (4) + 125 139 1.8168405793 49.4387455802 B1 B1 (2) + 126 49 1.8390257934 50.0424359475 A1 A1 (1) + 127 140 1.8611751413 50.6451503453 B1 B1 (2) + 128 277 1.8689122740 50.8556884275 A2 A2 (4) + 129 215 1.8725231207 50.9539445618 B2 B2 (3) + 130 216 1.9071368220 51.8958312592 B2 B2 (3) + 131 50 1.9165465714 52.1518835573 A1 A1 (1) + 132 51 2.0165067903 54.8719393986 A1 A1 (1) + 133 217 2.1576106363 58.7115702510 B2 B2 (3) + 134 141 2.1921474209 59.6513639392 B1 B1 (2) + 135 52 2.1984838507 59.8237869595 A1 A1 (1) + 136 218 2.2336652069 60.7811203334 B2 B2 (3) + 137 278 2.2625984422 61.5684336907 A2 A2 (4) + 138 142 2.2707893644 61.7913200158 B1 B1 (2) + 139 53 2.2803639392 62.0518574424 A1 A1 (1) + 140 279 2.3038906749 62.6920524676 A2 A2 (4) + 141 143 2.3258669250 63.2900566345 B1 B1 (2) + 142 54 2.3323697720 63.4670080964 A1 A1 (1) + 143 219 2.3376299478 63.6101447581 B2 B2 (3) + 144 144 2.3741755846 64.6046020914 B1 B1 (2) + 145 280 2.3959389490 65.1968133451 A2 A2 (4) + 146 55 2.3991424594 65.2839852929 A1 A1 (1) + 147 220 2.4007477868 65.3276684724 B2 B2 (3) + 148 56 2.4396809681 66.3870941965 A1 A1 (1) + 149 221 2.4666174420 67.1200729157 B2 B2 (3) + 150 145 2.4728459085 67.2895581049 B1 B1 (2) + 151 57 2.4970463709 67.9480861652 A1 A1 (1) + 152 281 2.5010351886 68.0566274144 A2 A2 (4) + 153 146 2.5090013689 68.2733982012 B1 B1 (2) + 154 58 2.5290783592 68.8197208797 A1 A1 (1) + 155 222 2.5291480234 68.8216165397 B2 B2 (3) + 156 59 2.6589178808 72.3528338847 A1 A1 (1) + 157 147 2.6762007648 72.8231250661 B1 B1 (2) + 158 282 2.7194159201 73.9990692249 A2 A2 (4) + 159 60 2.7416636653 74.6044611492 A1 A1 (1) + 160 223 2.7823165708 75.7106829471 B2 B2 (3) + 161 148 2.7932266461 76.0075611906 B1 B1 (2) + 162 61 2.8241428367 76.8488335048 A1 A1 (1) + 163 224 2.8294725680 76.9938628675 B2 B2 (3) + 164 283 2.8812671294 78.4032645350 A2 A2 (4) + 165 225 2.8846669543 78.4957784735 B2 B2 (3) + 166 62 2.8997005882 78.9048644496 A1 A1 (1) + 167 149 2.9108368111 79.2078964811 B1 B1 (2) + 168 63 2.9180324775 79.4037005175 A1 A1 (1) + 169 226 2.9297098431 79.7214577912 B2 B2 (3) + 170 284 2.9356601615 79.8833741874 A2 A2 (4) + 171 150 2.9428336831 80.0785756324 B1 B1 (2) + 172 227 3.0055071962 81.7840086270 B2 B2 (3) + 173 228 3.0945149751 84.2060334249 B2 B2 (3) + 174 64 3.1257951588 85.0572104973 A1 A1 (1) + 175 285 3.1296897422 85.1631874991 A2 A2 (4) + 176 151 3.1344471446 85.2926429980 B1 B1 (2) + 177 152 3.1373075713 85.3704791664 B1 B1 (2) + 178 65 3.1546620304 85.8427180064 A1 A1 (1) + 179 229 3.1722605349 86.3215976611 B2 B2 (3) + 180 153 3.1962138257 86.9733998408 B1 B1 (2) + 181 286 3.1980670902 87.0238297312 A2 A2 (4) + 182 66 3.2225818298 87.6909097096 A1 A1 (1) + 183 230 3.2502627666 88.4441462917 B2 B2 (3) + 184 154 3.2801709094 89.2579882341 B1 B1 (2) + 185 287 3.2816673389 89.2987081508 A2 A2 (4) + 186 67 3.2980786550 89.7452827643 A1 A1 (1) + 187 288 3.3257029162 90.4969771274 A2 A2 (4) + 188 68 3.3352609106 90.7570633780 A1 A1 (1) + 189 155 3.3573909649 91.3592527698 B1 B1 (2) + 190 156 3.3687507665 91.6683686853 B1 B1 (2) + 191 231 3.3690100294 91.6754235889 B2 B2 (3) + 192 289 3.3721549824 91.7610021106 A2 A2 (4) + 193 69 3.3784977994 91.9335989364 A1 A1 (1) + 194 70 3.4431524745 93.6929420873 A1 A1 (1) + 195 232 3.4550115881 94.0156449748 B2 B2 (3) + 196 290 3.5151398911 95.6518192802 A2 A2 (4) + 197 71 3.5518058992 96.6495520864 A1 A1 (1) + 198 157 3.5623277602 96.9358664780 B1 B1 (2) + 199 233 3.6110815410 98.2625243001 B2 B2 (3) + 200 72 3.6133091671 98.3231410899 A1 A1 (1) + 201 158 3.7373104765 101.6973882601 B1 B1 (2) + 202 234 3.7497700767 102.0364312201 B2 B2 (3) + 203 73 3.7944901026 103.2533249892 A1 A1 (1) + 204 159 3.8411740651 104.5236601912 B1 B1 (2) + 205 291 3.8783142622 105.5342963351 A2 A2 (4) + 206 235 3.8916476581 105.8971164816 B2 B2 (3) + 207 74 3.8991977409 106.1025646810 A1 A1 (1) + 208 160 3.9571866015 107.6805217992 B1 B1 (2) + 209 75 3.9810121437 108.3288477623 A1 A1 (1) + 210 76 4.0559136055 110.3670201557 A1 A1 (1) + 211 236 4.0753263474 110.8952677186 B2 B2 (3) + 212 237 4.0891290641 111.2708587352 B2 B2 (3) + 213 292 4.1052346019 111.7091126982 A2 A2 (4) + 214 161 4.1075884115 111.7731631143 B1 B1 (2) + 215 77 4.1161357676 112.0057484983 A1 A1 (1) + 216 162 4.5741008029 124.4676106583 B1 B1 (2) + 217 78 4.6215543666 125.7588877744 A1 A1 (1) + 218 238 4.6321214087 126.0464316072 B2 B2 (3) + 219 79 4.6363948272 126.1627172362 A1 A1 (1) + 220 293 4.6489153820 126.5034188537 A2 A2 (4) + 221 163 4.6709185609 127.1021557897 B1 B1 (2) + 222 239 4.6731826274 127.1637641736 B2 B2 (3) + 223 294 4.6827609245 127.4244028870 A2 A2 (4) + 224 80 4.8472415080 131.9001471062 A1 A1 (1) + 225 164 4.8759965922 132.6826127283 B1 B1 (2) + 226 81 4.9265309958 134.0577237581 A1 A1 (1) + 227 240 4.9731022083 135.3249908786 B2 B2 (3) + 228 82 5.0444223127 137.2657095832 A1 A1 (1) + 229 241 5.1015982605 138.8215462186 B2 B2 (3) + 230 83 5.1558019609 140.2965038918 A1 A1 (1) + 231 165 5.3417263274 145.3557631125 B1 B1 (2) + 232 166 5.5003993124 149.6734745417 B1 B1 (2) + 233 295 5.5093791266 149.9178277110 A2 A2 (4) + 234 242 5.5095593861 149.9227328209 B2 B2 (3) + 235 84 5.5101768816 149.9395357266 A1 A1 (1) + 236 167 5.5146377890 150.0609231892 B1 B1 (2) + 237 243 5.5383655814 150.7065892457 B2 B2 (3) + 238 85 5.5387899257 150.7181362407 A1 A1 (1) + 239 296 5.5390373420 150.7248687789 A2 A2 (4) + 240 168 5.5462153911 150.9201934267 B1 B1 (2) + 241 86 5.6638006347 154.1198505709 A1 A1 (1) + 242 297 5.7674266804 156.9396586309 A2 A2 (4) + 243 244 5.8567837127 159.3711870983 B2 B2 (3) + 244 169 5.9038654111 160.6523452441 B1 B1 (2) + 245 298 5.9075605807 160.7528959193 A2 A2 (4) + 246 87 5.9203475029 161.1008457636 A1 A1 (1) + 247 299 5.9278914515 161.3061270409 A2 A2 (4) + 248 245 5.9328311413 161.4405428320 B2 B2 (3) + 249 88 5.9397933728 161.6299947839 A1 A1 (1) + 250 170 5.9440767283 161.7465508120 B1 B1 (2) + 251 246 6.0435334044 164.4529045580 B2 B2 (3) + 252 89 6.3640571441 173.1747989287 A1 A1 (1) + 253 300 6.7328468124 183.2100759846 A2 A2 (4) + 254 90 6.7420905319 183.4616103823 A1 A1 (1) + 255 171 6.7424089090 183.4702738614 B1 B1 (2) + 256 247 6.7443250774 183.5224154551 B2 B2 (3) + 257 301 6.7454858676 183.5540021623 A2 A2 (4) + 258 172 6.7614652131 183.9888222602 B1 B1 (2) + 259 302 6.7697000480 184.2129035100 A2 A2 (4) + 260 173 6.7730388923 184.3037580817 B1 B1 (2) + 261 248 6.7791135042 184.4690566762 B2 B2 (3) + 262 91 6.7825039014 184.5613140720 A1 A1 (1) + 263 92 6.8069959504 185.2277766095 A1 A1 (1) + 264 249 6.8152040308 185.4511298323 B2 B2 (3) + 265 93 6.8313981317 185.8917937205 A1 A1 (1) + 266 174 6.8350042134 185.9899201927 B1 B1 (2) + 267 250 6.8737831881 187.0451497398 B2 B2 (3) + 268 94 6.9607646686 189.4120361547 A1 A1 (1) + 269 175 6.9637413607 189.4930360647 B1 B1 (2) + 270 303 6.9944702642 190.3292120395 A2 A2 (4) + 271 251 7.0157026253 190.9069739570 B2 B2 (3) + 272 95 7.0808703872 192.6802789105 A1 A1 (1) + 273 96 7.2618013880 197.6036617442 A1 A1 (1) + 274 176 7.2672359957 197.7515449383 B1 B1 (2) + 275 304 7.2698767400 197.8234032425 A2 A2 (4) + 276 252 7.2723224011 197.8899530640 B2 B2 (3) + 277 305 7.3005441256 198.6579052294 A2 A2 (4) + 278 177 7.3010223498 198.6709183722 B1 B1 (2) + 279 97 7.3019980304 198.6974679925 A1 A1 (1) + 280 253 7.3135545363 199.0119365030 B2 B2 (3) + 281 98 7.4630377669 203.0795820030 A1 A1 (1) + 282 178 7.4939439806 203.9205828329 B1 B1 (2) + 283 254 7.5121823596 204.4168743585 B2 B2 (3) + 284 99 7.5362361024 205.0714099763 A1 A1 (1) + 285 100 7.9798091906 217.1416473447 A1 A1 (1) + 286 101 8.0315090542 218.5484721548 A1 A1 (1) + 287 255 8.0598920498 219.3208127300 B2 B2 (3) + 288 179 8.2470298472 224.4130910821 B1 B1 (2) + 289 256 9.0160037488 245.3379347433 B2 B2 (3) + 290 306 9.0196757090 245.4378538600 A2 A2 (4) + 291 102 9.0265743994 245.6255767711 A1 A1 (1) + 292 180 9.0800838139 247.0816419649 B1 B1 (2) + 293 181 9.1624149666 249.3219865259 B1 B1 (2) + 294 307 9.1639819573 249.3646265107 A2 A2 (4) + 295 103 9.2008130742 250.3668521548 A1 A1 (1) + 296 257 9.2923543970 252.8578181842 B2 B2 (3) + 297 104 9.4426208433 256.9467760667 A1 A1 (1) + 298 182 9.6094319933 261.4859382252 B1 B1 (2) + 299 308 9.6687132787 263.0990640109 A2 A2 (4) + 300 105 9.7665923150 265.7624879946 A1 A1 (1) + 301 258 9.8024159798 266.7372994739 B2 B2 (3) + 302 259 10.0622776460 273.8084949022 B2 B2 (3) + 303 106 10.1808279111 277.0344116172 A1 A1 (1) + 304 183 10.2818561459 279.7835296488 B1 B1 (2) + 305 107 14.5386224007 395.6160282541 A1 A1 (1) + 306 108 14.6018600310 397.3368116555 A1 A1 (1) + 307 260 14.6468757460 398.5617515377 B2 B2 (3) + 308 184 14.9868194929 407.8120911679 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.65/ 3.14 seconds. +--executable xvscf finished with status 0 in 3.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24935878 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52976705 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102493249 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82605608 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080240 1 155 2.2707894 2 + 2 -31.8798448 1 156 2.3258669 2 + 3 -27.3471834 1 157 2.3741756 2 + 4 -20.6764109 1 158 2.4728459 2 + 5 -20.6422694 1 159 2.5090014 2 + 6 -11.3932996 1 160 2.6762008 2 + 7 -11.3713394 1 161 2.7932266 2 + 8 -4.0810216 1 162 2.9108368 2 + 9 -2.6494214 1 163 2.9428337 2 + 10 -1.5225401 1 164 3.1344471 2 + 11 -1.4876088 1 165 3.1373076 2 + 12 -0.8444550 1 166 3.1962138 2 + 13 -0.7963712 1 167 3.2801709 2 + 14 -0.7115671 1 168 3.3573910 2 + 15 -0.6503447 1 169 3.3687508 2 + 16 -0.6281545 1 170 3.5623278 2 + 17 -0.5987040 1 171 3.7373105 2 + 18 -0.3520013 1 172 3.8411741 2 + 19 -27.3703910 2 173 3.9571866 2 + 20 -20.6764112 2 174 4.1075884 2 + 21 -11.3933007 2 175 4.5741008 2 + 22 -2.6751407 2 176 4.6709186 2 + 23 -1.5224263 2 177 4.8759966 2 + 24 -0.8201689 2 178 5.3417263 2 + 25 -0.6592687 2 179 5.5003993 2 + 26 -0.6484788 2 180 5.5146378 2 + 27 -0.5970969 2 181 5.5462154 2 + 28 -0.4306236 2 182 5.9038654 2 + 29 -27.3589397 3 183 5.9440767 2 + 30 -20.6422695 3 184 6.7424089 2 + 31 -11.3713401 3 185 6.7614652 2 + 32 -2.6680557 3 186 6.7730389 2 + 33 -1.4874742 3 187 6.8350042 2 + 34 -0.7942671 3 188 6.9637414 2 + 35 -0.6622750 3 189 7.2672360 2 + 36 -0.6288643 3 190 7.3010223 2 + 37 -0.6101039 3 191 7.4939440 2 + 38 -0.3342109 3 192 8.2470298 2 + 39 -0.6666425 4 193 9.0800838 2 + 40 -0.6194896 4 194 9.1624150 2 + 41 -0.4264849 4 195 9.6094320 2 + 42 0.0082505 1 196 10.2818561 2 + 43 0.0775674 1 197 14.9868195 2 + 44 0.1210586 1 198 0.1017346 3 + 45 0.1577612 1 199 0.1317093 3 + 46 0.2615626 1 200 0.1791173 3 + 47 0.2735260 1 201 0.2844960 3 + 48 0.3533834 1 202 0.4219248 3 + 49 0.3883744 1 203 0.4816317 3 + 50 0.4293889 1 204 0.5305869 3 + 51 0.4689079 1 205 0.6602506 3 + 52 0.5157041 1 206 0.6919355 3 + 53 0.5697128 1 207 0.7720650 3 + 54 0.6018697 1 208 0.8230744 3 + 55 0.6580950 1 209 0.8847570 3 + 56 0.7211872 1 210 0.9101225 3 + 57 0.7723273 1 211 0.9476266 3 + 58 0.7901043 1 212 1.0965826 3 + 59 0.8468209 1 213 1.1756797 3 + 60 0.8923792 1 214 1.2754722 3 + 61 0.8993019 1 215 1.4376260 3 + 62 0.9755659 1 216 1.5079975 3 + 63 1.0956432 1 217 1.7648040 3 + 64 1.1184457 1 218 1.8725231 3 + 65 1.1574654 1 219 1.9071368 3 + 66 1.3031211 1 220 2.1576106 3 + 67 1.3455348 1 221 2.2336652 3 + 68 1.4535308 1 222 2.3376299 3 + 69 1.5075676 1 223 2.4007478 3 + 70 1.6678445 1 224 2.4666174 3 + 71 1.7985123 1 225 2.5291480 3 + 72 1.8390258 1 226 2.7823166 3 + 73 1.9165466 1 227 2.8294726 3 + 74 2.0165068 1 228 2.8846670 3 + 75 2.1984839 1 229 2.9297098 3 + 76 2.2803639 1 230 3.0055072 3 + 77 2.3323698 1 231 3.0945150 3 + 78 2.3991425 1 232 3.1722605 3 + 79 2.4396810 1 233 3.2502628 3 + 80 2.4970464 1 234 3.3690100 3 + 81 2.5290784 1 235 3.4550116 3 + 82 2.6589179 1 236 3.6110815 3 + 83 2.7416637 1 237 3.7497701 3 + 84 2.8241428 1 238 3.8916477 3 + 85 2.8997006 1 239 4.0753263 3 + 86 2.9180325 1 240 4.0891291 3 + 87 3.1257952 1 241 4.6321214 3 + 88 3.1546620 1 242 4.6731826 3 + 89 3.2225818 1 243 4.9731022 3 + 90 3.2980787 1 244 5.1015983 3 + 91 3.3352609 1 245 5.5095594 3 + 92 3.3784978 1 246 5.5383656 3 + 93 3.4431525 1 247 5.8567837 3 + 94 3.5518059 1 248 5.9328311 3 + 95 3.6133092 1 249 6.0435334 3 + 96 3.7944901 1 250 6.7443251 3 + 97 3.8991977 1 251 6.7791135 3 + 98 3.9810121 1 252 6.8152040 3 + 99 4.0559136 1 253 6.8737832 3 + 100 4.1161358 1 254 7.0157026 3 + 101 4.6215544 1 255 7.2723224 3 + 102 4.6363948 1 256 7.3135545 3 + 103 4.8472415 1 257 7.5121824 3 + 104 4.9265310 1 258 8.0598920 3 + 105 5.0444223 1 259 9.0160037 3 + 106 5.1558020 1 260 9.2923544 3 + 107 5.5101769 1 261 9.8024160 3 + 108 5.5387899 1 262 10.0622776 3 + 109 5.6638006 1 263 14.6468757 3 + 110 5.9203475 1 264 0.1177572 4 + 111 5.9397934 1 265 0.2254261 4 + 112 6.3640571 1 266 0.4226130 4 + 113 6.7420905 1 267 0.4704576 4 + 114 6.7825039 1 268 0.6156210 4 + 115 6.8069960 1 269 0.8412514 4 + 116 6.8313981 1 270 0.8711216 4 + 117 6.9607647 1 271 0.8891957 4 + 118 7.0808704 1 272 1.0080193 4 + 119 7.2618014 1 273 1.1382697 4 + 120 7.3019980 1 274 1.4647255 4 + 121 7.4630378 1 275 1.7553299 4 + 122 7.5362361 1 276 1.8124225 4 + 123 7.9798092 1 277 1.8689123 4 + 124 8.0315091 1 278 2.2625984 4 + 125 9.0265744 1 279 2.3038907 4 + 126 9.2008131 1 280 2.3959389 4 + 127 9.4426208 1 281 2.5010352 4 + 128 9.7665923 1 282 2.7194159 4 + 129 10.1808279 1 283 2.8812671 4 + 130 14.5386224 1 284 2.9356602 4 + 131 14.6018600 1 285 3.1296897 4 + 132 0.1027923 2 286 3.1980671 4 + 133 0.1286597 2 287 3.2816673 4 + 134 0.1746406 2 288 3.3257029 4 + 135 0.3937886 2 289 3.3721550 4 + 136 0.4265349 2 290 3.5151399 4 + 137 0.4557934 2 291 3.8783143 4 + 138 0.5454187 2 292 4.1052346 4 + 139 0.5792298 2 293 4.6489154 4 + 140 0.7196898 2 294 4.6827609 4 + 141 0.7479201 2 295 5.5093791 4 + 142 0.8333255 2 296 5.5390373 4 + 143 0.8863361 2 297 5.7674267 4 + 144 0.9407179 2 298 5.9075606 4 + 145 0.9766959 2 299 5.9278915 4 + 146 1.0830809 2 300 6.7328468 4 + 147 1.1954691 2 301 6.7454859 4 + 148 1.2822413 2 302 6.7697000 4 + 149 1.4821045 2 303 6.9944703 4 + 150 1.5182172 2 304 7.2698767 4 + 151 1.7003674 2 305 7.3005441 4 + 152 1.8168406 2 306 9.0196757 4 + 153 1.8611751 2 307 9.1639820 4 + 154 2.1921474 2 308 9.6687133 4 +------------------------------------------------------------------------ + -261.30802403500968 -31.879844799986525 -27.347183378781740 -20.676410858528428 -20.642269361604590 -11.393299558998129 -11.371339438554614 -4.0810216059072086 -2.6494214178474191 -1.5225400999883369 -1.4876087833717260 -0.84445498589405321 -0.79637123688934097 -0.71156708205323094 -0.65034467378744876 -0.62815450986455590 -0.59870399413260222 -0.35200130173496602 -27.370390970740438 -20.676411228801875 -11.393300703571544 -2.6751407105532099 -1.5224263216700651 -0.82016889792742420 -0.65926871771534545 -0.64847881192396484 -0.59709689783145692 -0.43062358644896492 -27.358939737700300 -20.642269478422996 -11.371340149986453 -2.6680557444802595 -1.4874742247543098 -0.79426712313955083 -0.66227498689407982 -0.62886429374489738 -0.61010387841567382 -0.33421089704842127 -0.66664247203685278 -0.61948957034925767 -0.42648491956802309 8.2505428820866325E-003 7.7567378786451438E-002 0.12105861768756697 0.15776120456550791 0.26156263842591099 0.27352596900538001 0.35338336251260438 0.38837438757816189 0.42938886049600983 0.46890790714835073 0.51570405287616128 0.56971281522684336 0.60186972559959739 0.65809501655885272 0.72118716480757483 0.77232727090056130 0.79010432335717729 0.84682088780501774 0.89237919671456412 0.89930192976088674 0.97556587768967840 1.0956431755134080 1.1184457361762088 1.1574654370274111 1.3031210575559484 1.3455348078114746 1.4535308070034829 1.5075676182037452 1.6678444515121700 1.7985123468346094 1.8390257934302787 1.9165465713621497 2.0165067902651690 2.1984838506766549 2.2803639392490247 2.3323697719980574 2.3991424593629729 2.4396809680935121 2.4970463708644579 2.5290783591571584 2.6589178808413747 2.7416636652567465 2.8241428366620296 2.8997005881583444 2.9180324774501387 3.1257951588489354 3.1546620303920636 3.2225818298397537 3.2980786549910466 3.3352609106247808 3.3784977994309942 3.4431524744655730 3.5518058992311143 3.6133091671446804 3.7944901025937399 3.8991977409351950 3.9810121436992905 4.0559136054688452 4.1161357675879797 4.6215543666348120 4.6363948271828646 4.8472415079841999 4.9265309957763765 5.0444223127277885 5.1558019608716856 5.5101768815829910 5.5387899257154958 5.6638006346596228 5.9203475029343648 5.9397933727963279 6.3640571441415155 6.7420905319471540 6.7825039013646453 6.8069959504347537 6.8313981317272452 6.9607646686088591 7.0808703871508776 7.2618013880250558 7.3019980304443592 7.4630377668697001 7.5362361024340165 7.9798091906168729 8.0315090542138474 9.0265743994150522 9.2008130742357714 9.4426208432560568 9.7665923149866316 10.180827911058108 14.538622400728521 14.601860030955933 0.10279233865587618 0.12865967786060378 0.17464056212815970 0.39378860121881393 0.42653485310095490 0.45579341989334288 0.54541869250235819 0.57922980820027659 0.71968975291777182 0.74792010874023496 0.83332546893513026 0.88633610777399718 0.94071793101766499 0.97669585255738522 1.0830809492413347 1.1954691386109295 1.2822413105059713 1.4821044537876222 1.5182171716595052 1.7003674109083993 1.8168405793087119 1.8611751413325233 2.1921474208917724 2.2707893644169572 2.3258669250349602 2.3741755845965646 2.4728459084852261 2.5090013689354222 2.6762007647903050 2.7932266461165698 2.9108368110777203 2.9428336830679873 3.1344471445744220 3.1373075713004073 3.1962138257464718 3.2801709094325098 3.3573909649064309 3.3687507664646246 3.5623277601530252 3.7373104764712926 3.8411740650875514 3.9571866015149171 4.1075884114837518 4.5741008029113832 4.6709185608600761 4.8759965922320641 5.3417263273916440 5.5003993123595745 5.5146377890219060 5.5462153911186682 5.9038654111230571 5.9440767282718383 6.7424089089627861 6.7614652131271615 6.7730388923063440 6.8350042134447495 6.9637413607096699 7.2672359957370345 7.3010223497947688 7.4939439805520429 8.2470298471528967 9.0800838139282547 9.1624149665940582 9.6094319932739651 10.281856145866721 14.986819492900366 0.10173462397848683 0.13170929000216358 0.17911729915974589 0.28449602465785240 0.42192482029669015 0.48163172974299190 0.53058690859572188 0.66025062542733204 0.69193548137072458 0.77206500241222464 0.82307444180236278 0.88475699659277429 0.91012245165117456 0.94762664459663737 1.0965826218038313 1.1756796965696161 1.2754722277554362 1.4376260361118722 1.5079974552939297 1.7648039602800636 1.8725231206640245 1.9071368219800728 2.1576106362538479 2.2336652069430447 2.3376299478441913 2.4007477867655074 2.4666174420111391 2.5291480233862647 2.7823165707592947 2.8294725679943276 2.8846669542533689 2.9297098430951793 3.0055071961911723 3.0945149751146013 3.1722605349456447 3.2502627665627353 3.3690100294172876 3.4550115880823804 3.6110815409725032 3.7497700767439905 3.8916476580764643 4.0753263473766648 4.0891290640954310 4.6321214086897298 4.6731826274428796 4.9731022083419818 5.1015982604754235 5.5095593861257530 5.5383655814322941 5.8567837127407447 5.9328311412510510 6.0435334044061895 6.7443250773886518 6.7791135042490351 6.8152040308349440 6.8737831880983631 7.0157026252857690 7.2723224010741747 7.3135545362619956 7.5121823596245108 8.0598920498114630 9.0160037487573526 9.2923543969552433 9.8024159798455681 10.062277645988326 14.646875746042634 0.11775720202886740 0.22542610842845415 0.42261301984183680 0.47045757088566431 0.61562099311573004 0.84125139780073965 0.87112156626774484 0.88919565709497239 1.0080192674197546 1.1382696910992767 1.4647255405706798 1.7553298633233676 1.8124225121313471 1.8689122739522659 2.2625984421906176 2.3038906749448551 2.3959389490302225 2.5010351886204583 2.7194159200639794 2.8812671293652015 2.9356601615280566 3.1296897422374843 3.1980670902319019 3.2816673389283522 3.3257029162063096 3.3721549824103829 3.5151398910560792 3.8783142622251168 4.1052346018629331 4.6489153819981341 4.6827609244956045 5.5093791266424050 5.5390373419562389 5.7674266803695415 5.9075605806692240 5.9278914515210834 6.7328468123614220 6.7454858675925671 6.7697000480318543 6.9944702642155718 7.2698767399871222 7.3005441255656960 9.0196757089536632 9.1639819572969845 9.6687132786813308 + @CHECKOUT-I, Total execution time (CPU/WALL): 665.61/ 137.48 seconds. +--executable xvtran finished with status 0 in 137.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 38.74/ 33.81 seconds. +--executable xintprc finished with status 0 in 34.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.62/ 6.66 seconds. +--executable xfillfc finished with status 0 in 6.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98030 1.98021 1.98016 1.96121 1.96114 1.96051 + 1.96024 1.95067 1.93843 1.93817 1.93790 1.93760 1.93700 1.93432 + 1.93151 1.93135 1.93104 1.92833 1.91595 1.89703 1.88744 1.88265 + 1.87760 0.12852 0.11537 0.11264 0.10238 0.08076 0.07709 0.07313 + 0.07038 0.06313 0.02748 0.02644 0.02601 0.02569 0.02344 0.02342 + 0.01806 0.01714 0.01706 0.01469 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01126 0.00978 0.00975 0.00922 0.00919 0.00898 0.00894 + 0.00878 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00754 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00630 0.00622 0.00586 0.00552 0.00549 0.00511 0.00476 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00318 0.00315 0.00299 + 0.00294 0.00291 0.00282 0.00280 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00067 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1114.01/ 169.51 seconds. +--executable xdens finished with status 0 in 169.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 75.61/ 57.94 seconds. +--executable xanti finished with status 0 in 58.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 914.18/ 29.86 seconds. +--executable xbcktrn finished with status 0 in 29.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2937177170 + C #2 y -2.0458383289 + C #2 z 1.4060801671 + C #3 x 2.7038716570 + C #3 z -0.0656103950 + O #4 y 2.6500551292 + O #4 z -1.6997906354 + O #5 x -3.3173334138 + O #5 z 0.0656031462 + + + FE#1 0.0000000000 0.0000000000 0.2937177170 + C #2 1 0.0000000000 -1.0229191645 0.7030400835 + C #2 2 0.0000000000 1.0229191645 0.7030400835 + C #3 1 1.3519358285 0.0000000000 -0.0328051975 + C #3 2 -1.3519358285 0.0000000000 -0.0328051975 + O #4 1 0.0000000000 1.3250275646 -0.8498953177 + O #4 2 0.0000000000 -1.3250275646 -0.8498953177 + O #5 1 -1.6586667069 0.0000000000 0.0328015731 + O #5 2 1.6586667069 0.0000000000 0.0328015731 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.3036769996 + C #2 y -22.5995780402 + C #2 z -1.2653081539 + C #3 x 12.0469394110 + C #3 z -6.4077789748 + O #4 y -94.0204367183 + O #4 z 53.7342075962 + O #5 x 109.4838190918 + O #5 z -6.7574434678 + + + FE#1 0.0000000000 0.0000000000 -39.3036769996 + C #2 1 0.0000000000 -11.2997890201 -0.6326540770 + C #2 2 0.0000000000 11.2997890201 -0.6326540770 + C #3 1 6.0234697055 0.0000000000 -3.2038894874 + C #3 2 -6.0234697055 0.0000000000 -3.2038894874 + O #4 1 0.0000000000 -47.0102183592 26.8671037981 + O #4 2 0.0000000000 47.0102183592 26.8671037981 + O #5 1 54.7419095459 0.0000000000 -3.3787217339 + O #5 2 -54.7419095459 0.0000000000 -3.3787217339 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2235234191 + C #2 y -0.7376551716 + C #2 z 0.5286357237 + C #3 x 0.9977983977 + C #3 z -0.0330536260 + O #4 y 1.1577819916 + O #4 z -0.7468967287 + O #5 x -1.4863124260 + O #5 z 0.0277912118 + + + FE#1 0.0000000000 0.0000000000 0.2235234191 + C #2 1 0.0000000000 -0.3688275858 0.2643178619 + C #2 2 0.0000000000 0.3688275858 0.2643178619 + C #3 1 0.4988991988 0.0000000000 -0.0165268130 + C #3 2 -0.4988991988 0.0000000000 -0.0165268130 + O #4 1 0.0000000000 0.5788909958 -0.3734483643 + O #4 2 0.0000000000 -0.5788909958 -0.3734483643 + O #5 1 -0.7431562130 0.0000000000 0.0138956059 + O #5 2 0.7431562130 0.0000000000 0.0138956059 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01810286 -5.12950672 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.81 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.5432208780 + C #2 y 8.1309187000 + C #2 z 2.9914700540 + C #3 x -0.6822366513 + C #3 z 2.3646359234 + O #4 y 52.6895960432 + O #4 z -30.4728098085 + O #5 x -62.1985202365 + O #5 z 3.5734829531 + + + FE#1 0.0000000000 0.0000000000 21.5432208780 + C #2 1 0.0000000000 4.0654593500 1.4957350270 + C #2 2 0.0000000000 -4.0654593500 1.4957350270 + C #3 1 -0.3411183256 0.0000000000 1.1823179617 + C #3 2 0.3411183256 0.0000000000 1.1823179617 + O #4 1 0.0000000000 26.3447980216 -15.2364049042 + O #4 2 0.0000000000 -26.3447980216 -15.2364049042 + O #5 1 -31.0992601182 0.0000000000 1.7867414765 + O #5 2 31.0992601182 0.0000000000 1.7867414765 + + + Evaluation of 2e integral derivatives required 8063.19 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0002862161 + C #2 y 0.0001459536 + C #2 z -0.0001020264 + C #3 x 0.0003695129 + C #3 z -0.0000464686 + O #4 y 0.0003065045 + O #4 z -0.0001784980 + O #5 x 0.0004146067 + O #5 z 0.0000407769 + + + FE#1 0.0000000000 0.0000000000 0.0002862161 + C #2 1 0.0000000000 0.0000729768 -0.0000510132 + C #2 2 0.0000000000 -0.0000729768 -0.0000510132 + C #3 1 0.0001847564 0.0000000000 -0.0000232343 + C #3 2 -0.0001847564 0.0000000000 -0.0000232343 + O #4 1 0.0000000000 0.0001532522 -0.0000892490 + O #4 2 0.0000000000 -0.0001532522 -0.0000892490 + O #5 1 0.0002073033 0.0000000000 0.0000203885 + O #5 2 -0.0002073033 0.0000000000 0.0000203885 + + + Molecular gradient norm 0.743E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69527753 -1.76721950 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8067.95/ 407.61 seconds. +--executable xvdint finished with status 0 in 407.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 14. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8964538978727047E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000286216125377 + 0.000000000000000 0.000072976791959 -0.000051013210294 + 0.000000000000000 -0.000072976791959 -0.000051013210294 + 0.000184756436827 0.000000000000000 -0.000023234302346 + -0.000184756436827 0.000000000000000 -0.000023234302346 + 0.000000000000000 0.000153252233248 -0.000089249016845 + 0.000000000000000 -0.000153252233248 -0.000089249016845 + 0.000207303330425 0.000000000000000 0.000020388466745 + -0.000207303330425 0.000000000000000 0.000020388466745 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000010 + [RC1 ] 3.366406687371839 -0.000087797945989 + [AC1 ] 1.127883033728360 0.000049872888229 + [RC1 ] 3.366406687371839 -0.000087797945989 + [AC1 ] 1.127883033728360 0.000049872888229 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.453754950859656 0.000185304946704 + [AC2 ] 1.597173207365090 0.000063388446219 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.453754950859656 0.000185304946704 + [AC2 ] 1.597173207365090 0.000063388446219 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.538123063217403 -0.000177245986740 + [AO1 ] 1.077043262623575 0.000032994474240 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.538123063217403 -0.000177245986740 + [AO1 ] 1.077043262623575 0.000032994474240 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.619678357868118 0.000206796912150 + [AO2 ] 1.593106337938982 -0.000140536629080 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.619678357868118 0.000206796912150 + [AO2 ] 1.593106337938982 -0.000140536629080 + [D180 ] 3.141592653589793 -0.000000000000000 + 13 -1 0 **** + Hessian from cycle 13 read. + BFGS update using last two gradients and previous step. + Optimization cycle 14. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.395552 -0.193874 0.132451 0.145074 -0.890299 + AC1 -0.193874 1.192027 -0.106117 0.085756 0.367713 + RC2 0.132451 -0.106117 1.620005 0.262285 -0.334274 + AC2 0.145074 0.085756 0.262285 1.656527 -0.488228 + RO1 -0.890299 0.367713 -0.334274 -0.488228 1.591139 + AO1 0.310016 -0.781590 0.132103 0.083333 -0.336881 + RO2 0.005940 0.027846 -1.098758 0.088861 -0.030913 + AO2 -0.304884 0.012005 -0.295580 -1.241611 0.255366 + + AO1 RO2 AO2 + RC1 0.310016 0.005940 -0.304884 + AC1 -0.781590 0.027846 0.012005 + RC2 0.132103 -1.098758 -0.295580 + AC2 0.083333 0.088861 -1.241611 + RO1 -0.336881 -0.030913 0.255366 + AO1 0.891631 -0.050755 -0.083037 + RO2 -0.050755 1.170798 -0.086604 + AO2 -0.083037 -0.086604 1.205471 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.255279 0.074911 0.002813 0.651665 0.476691 + AC1 -0.194110 -0.422353 -0.413000 0.036003 0.601716 + RC2 0.254140 -0.466824 0.354502 -0.058614 0.026198 + AC2 0.511062 0.158335 -0.331645 -0.146680 -0.184806 + RO1 0.272845 -0.032650 0.017754 0.649643 -0.367780 + AO1 -0.177843 -0.504277 -0.553983 0.151552 -0.457931 + RO2 0.260474 -0.563589 0.415209 -0.108516 -0.028850 + AO2 0.630446 0.004187 -0.337864 -0.303820 0.173403 + + 6 7 8 + RC1 0.370900 0.047326 0.370817 + AC1 -0.447970 0.126250 -0.182744 + RC2 -0.283669 -0.620848 0.348960 + AC2 -0.418462 0.370786 0.485279 + RO1 -0.358432 -0.040214 -0.486607 + AO1 0.350197 -0.084769 0.211393 + RO2 0.212296 0.606142 -0.130523 + AO2 0.331657 -0.287534 -0.416318 + The eigenvalues of the Hessian matrix: + 0.05084 0.20924 0.27092 0.66599 1.37967 2.24859 + 2.40707 3.49083 + Gradients along Hessian eigenvectors: + -0.00006 -0.00033 0.00019 -0.00023 0.00000 -0.00009 + 0.00011 0.00025 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00149. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0000877979 0.0002336815 1.7814256928 1.7816593744 + AC1 0.0000498729 -0.0240039195 64.6229376170 64.5989336975 + RC2 0.0001853049 -0.0002682988 1.8276484030 1.8273801042 + AC2 0.0000633884 0.0386566836 91.5112839334 91.5499406170 + RO1 -0.0001772460 0.0001884327 2.9306485018 2.9308369345 + AO1 0.0000329945 -0.0222066153 61.7100333013 61.6878266860 + RO2 0.0002067969 -0.0003465908 2.9738057050 2.9734591142 + AO2 -0.0001405366 0.0374629339 91.2782694794 91.3157324133 +-------------------------------------------------------------------------- + Minimum force: 0.000032994 / RMS force: 0.000133965 + Updating structure... + Rotational constants (in cm-1): + 0.0264261468 0.0403516777 0.0510624309 + Rotational constants (in MHz): + 792.2360601946 1209.7130334351 1530.8133815060 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.66892204 + X 0 0.00000000 0.00000000 1.69323611 + C 6 0.00000000 -3.04136600 0.77529408 + C 6 -0.00000000 3.04136600 0.77529408 + C 6 3.45198450 0.00000000 -0.76232642 + C 6 -3.45198450 -0.00000000 -0.76232642 + O 8 0.00000000 -4.87594748 1.95784165 + O 8 -0.00000000 4.87594748 1.95784165 + O 8 5.61754190 0.00000000 -0.79794518 + O 8 -5.61754190 -0.00000000 -0.79794518 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78166 1.68113 0.00000 + C [ 4] 1.78166 1.68113 3.21884 0.00000 + C [ 5] 1.82738 2.24174 2.56694 2.56694 0.00000 + C [ 6] 1.82738 2.24174 2.56694 2.56694 3.65342 + O [ 7] 2.93084 2.58404 1.15503 4.23614 3.47369 + O [ 8] 2.93084 2.58404 4.23614 1.15503 3.47369 + O [ 9] 2.97346 3.25187 3.48140 3.48140 1.14612 + O [10] 2.97346 3.25187 3.48140 3.48140 4.79942 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47369 0.00000 + O [ 8] 3.47369 5.16048 0.00000 + O [ 9] 4.79942 4.19775 4.19775 0.00000 + O [10] 1.14612 4.19775 4.19775 5.94535 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510624309 0.0403516777 0.0264261468 + Rotational constants (in MHz): + 1530.8133815060 1209.7130334351 792.2360601946 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.70/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.668922040398563 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 586.8301365730 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.66/ 0.11 SECONDS. + @TWOEL-I, 24935706 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102492227 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52976497 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82604964 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263009394. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3657.51/ 157.58 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3660.07/ 157.73 seconds. +--executable xvmol finished with status 0 in 157.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.45/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total 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-1713.328963513629787 0.9082676777D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 120 -1713.328963513618419 0.7833455815D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 121 -1713.328963513625240 0.7369209687D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 122 -1713.328963513612962 0.9366651899D-09 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001222 + E(SCF)= -1713.328963513603867 0.8167644339D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3079885687 -7110.5518624260 A1 A1 (1) + 2 2 -31.8798106240 -867.4937496092 A1 A1 (1) + 3 109 -27.3703700388 -744.7856329265 B1 B1 (2) + 4 185 -27.3588909491 -744.4732710154 B2 B2 (3) + 5 3 -27.3471499004 -744.1537808379 A1 A1 (1) + 6 110 -20.6763654384 -562.6325072636 E B1 (2) + 7 4 -20.6763650683 -562.6324971926 E A1 (1) + 8 186 -20.6423186172 -561.7060461575 E B2 (3) + 9 5 -20.6423185011 -561.7060429991 E A1 (1) + 10 111 -11.3932179527 -310.0252218720 E B1 (2) + 11 6 -11.3932168063 -310.0251906744 E A1 (1) + 12 187 -11.3713666579 -309.4306179102 E B2 (3) + 13 7 -11.3713659457 -309.4305985304 E A1 (1) + 14 8 -4.0809903110 -111.0493920049 A1 A1 (1) + 15 112 -2.6751287012 -72.7939527321 B1 B1 (2) + 16 188 -2.6680003020 -72.5999791295 B2 B2 (3) + 17 9 -2.6493943207 -72.0936846378 A1 A1 (1) + 18 10 -1.5225569191 -41.4308800744 A1 A1 (1) + 19 113 -1.5224431603 -41.4277845386 B1 B1 (2) + 20 11 -1.4876834078 -40.4819235878 A1 A1 (1) + 21 189 -1.4875488918 -40.4782632206 B2 B2 (3) + 22 12 -0.8444183121 -22.9777904416 A1 A1 (1) + 23 114 -0.8201363706 -22.3170452210 B1 B1 (2) + 24 13 -0.7963828949 -21.6706802859 A1 A1 (1) + 25 190 -0.7942965021 -21.6139066514 B2 B2 (3) + 26 14 -0.7115701569 -19.3628083546 A1 A1 (1) + 27 261 -0.6666459408 -18.1403582882 A2 A2 (4) + 28 191 -0.6622758054 -18.0214408585 B2 B2 (3) + 29 115 -0.6592545860 -17.9392292965 B1 B1 (2) + 30 15 -0.6503376036 -17.6965858707 A1 A1 (1) + 31 116 -0.6484655352 -17.6456442996 B1 B1 (2) + 32 192 -0.6288916643 -17.1130121945 B2 B2 (3) + 33 16 -0.6281989545 -17.0941626016 A1 A1 (1) + 34 262 -0.6195388783 -16.8585099479 A2 A2 (4) + 35 193 -0.6101382983 -16.6027071626 B2 B2 (3) + 36 17 -0.5987207478 -16.2920198181 A1 A1 (1) + 37 117 -0.5971584333 -16.2495070783 B1 B1 (2) + 38 118 -0.4305504728 -11.7158739898 B1 B1 (2) + 39 263 -0.4264683159 -11.6047928530 A2 A2 (4) + 40 18 -0.3521752196 -9.5831749253 A1 A1 (1) + 41 194 -0.3340270185 -9.0893372674 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082584744 0.2247245129 A1 A1 (1) + 43 20 0.0775486986 2.1102073710 A1 A1 (1) + 44 195 0.1017516217 2.7688023895 B2 B2 (3) + 45 119 0.1027962433 2.7972279875 B1 B1 (2) + 46 264 0.1178155188 3.2059232528 A2 A2 (4) + 47 21 0.1210565731 3.2941168247 A1 A1 (1) + 48 120 0.1287311935 3.5029538618 B1 B1 (2) + 49 196 0.1317823194 3.5859792198 B2 B2 (3) + 50 22 0.1577437203 4.2924248528 A1 A1 (1) + 51 121 0.1746985812 4.7537900716 B1 B1 (2) + 52 197 0.1791218607 4.8741536255 B2 B2 (3) + 53 265 0.2253323898 6.1316060519 A2 A2 (4) + 54 23 0.2615922278 7.1182864042 A1 A1 (1) + 55 24 0.2736061955 7.4452030871 A1 A1 (1) + 56 198 0.2844083779 7.7391454123 B2 B2 (3) + 57 25 0.3533695737 9.6156749522 A1 A1 (1) + 58 26 0.3884237107 10.5695465132 A1 A1 (1) + 59 122 0.3938021416 10.7159010602 B1 B1 (2) + 60 199 0.4219022125 11.4805428630 B2 B2 (3) + 61 266 0.4226228706 11.5001529664 A2 A2 (4) + 62 123 0.4266158783 11.6088082296 B1 B1 (2) + 63 27 0.4294197274 11.6851048422 A1 A1 (1) + 64 124 0.4557126370 12.4005712846 B1 B1 (2) + 65 28 0.4688771083 12.7587947601 A1 A1 (1) + 66 267 0.4705856369 12.8052861887 A2 A2 (4) + 67 200 0.4816758085 13.1070650986 B2 B2 (3) + 68 29 0.5157294375 14.0337114534 A1 A1 (1) + 69 201 0.5306040955 14.4384714754 B2 B2 (3) + 70 125 0.5456437050 14.8477200578 B1 B1 (2) + 71 30 0.5696497406 15.5009574965 A1 A1 (1) + 72 126 0.5791621810 15.7598041593 B1 B1 (2) + 73 31 0.6018456970 16.3770540099 A1 A1 (1) + 74 268 0.6156500370 16.7526891960 A2 A2 (4) + 75 32 0.6581450203 17.9090364791 A1 A1 (1) + 76 202 0.6601840387 17.9645209918 B2 B2 (3) + 77 203 0.6919461834 18.8288128884 B2 B2 (3) + 78 127 0.7196931806 19.5838470677 B1 B1 (2) + 79 33 0.7211825779 19.6243756286 A1 A1 (1) + 80 128 0.7480995375 20.3568233356 B1 B1 (2) + 81 204 0.7719093635 21.0047216410 B2 B2 (3) + 82 34 0.7723284024 21.0161242678 A1 A1 (1) + 83 35 0.7900472312 21.4982781125 A1 A1 (1) + 84 205 0.8231292165 22.3984846986 B2 B2 (3) + 85 129 0.8332362511 22.6735110918 B1 B1 (2) + 86 269 0.8413218745 22.8935320889 A2 A2 (4) + 87 36 0.8470061755 23.0482097846 A1 A1 (1) + 88 270 0.8710835802 23.7033892739 A2 A2 (4) + 89 206 0.8848170863 24.0770969733 B2 B2 (3) + 90 130 0.8863560816 24.1189751653 B1 B1 (2) + 91 271 0.8890703820 24.1928350355 A2 A2 (4) + 92 37 0.8924081946 24.2836615312 A1 A1 (1) + 93 38 0.8992924517 24.4709916911 A1 A1 (1) + 94 207 0.9102052658 24.7679444611 B2 B2 (3) + 95 131 0.9406958109 25.5976343744 B1 B1 (2) + 96 208 0.9477166528 25.7886811948 B2 B2 (3) + 97 39 0.9756221504 26.5480283868 A1 A1 (1) + 98 132 0.9768169234 26.5805398146 B1 B1 (2) + 99 272 1.0078566201 27.4251729027 A2 A2 (4) + 100 133 1.0830262793 29.4706433176 B1 B1 (2) + 101 40 1.0958693892 29.8201221063 A1 A1 (1) + 102 209 1.0964762152 29.8366346798 B2 B2 (3) + 103 41 1.1185582771 30.4375181325 A1 A1 (1) + 104 273 1.1384821830 30.9796751757 A2 A2 (4) + 105 42 1.1573009306 31.4917593306 A1 A1 (1) + 106 210 1.1757512376 31.9938177089 B2 B2 (3) + 107 134 1.1957052549 32.5367941238 B1 B1 (2) + 108 211 1.2752896473 34.7023955382 B2 B2 (3) + 109 135 1.2824626224 34.8975821147 B1 B1 (2) + 110 43 1.3031049049 35.4592871774 A1 A1 (1) + 111 44 1.3455730316 36.6149036565 A1 A1 (1) + 112 212 1.4375861601 39.1187081721 B2 B2 (3) + 113 45 1.4534704303 39.5509411387 A1 A1 (1) + 114 274 1.4645624884 39.8527713840 A2 A2 (4) + 115 136 1.4822123661 40.3330489729 B1 B1 (2) + 116 46 1.5075094015 41.0214163034 A1 A1 (1) + 117 213 1.5078775019 41.0314328256 B2 B2 (3) + 118 137 1.5182994275 41.3150278388 B1 B1 (2) + 119 47 1.6679534702 45.3873213720 A1 A1 (1) + 120 138 1.7004090744 46.2704832600 B1 B1 (2) + 121 275 1.7555873327 47.7719600013 A2 A2 (4) + 122 214 1.7647569038 48.0214767179 B2 B2 (3) + 123 48 1.7984775255 48.9390614819 A1 A1 (1) + 124 276 1.8123799024 49.3173643897 A2 A2 (4) + 125 139 1.8168231134 49.4382703078 B1 B1 (2) + 126 49 1.8390151804 50.0421471514 A1 A1 (1) + 127 140 1.8612130260 50.6461812388 B1 B1 (2) + 128 277 1.8689860280 50.8576953784 A2 A2 (4) + 129 215 1.8724384443 50.9516404010 B2 B2 (3) + 130 216 1.9071397674 51.8959114072 B2 B2 (3) + 131 50 1.9166224011 52.1539469881 A1 A1 (1) + 132 51 2.0167725922 54.8791722365 A1 A1 (1) + 133 217 2.1576624140 58.7129791946 B2 B2 (3) + 134 141 2.1922647207 59.6545558287 B1 B1 (2) + 135 52 2.1986375211 59.8279685432 A1 A1 (1) + 136 218 2.2336825474 60.7815921904 B2 B2 (3) + 137 278 2.2626681581 61.5703307580 A2 A2 (4) + 138 142 2.2708232342 61.7922416585 B1 B1 (2) + 139 53 2.2801608348 62.0463306902 A1 A1 (1) + 140 279 2.3039074303 62.6925084029 A2 A2 (4) + 141 143 2.3258322472 63.2891130031 B1 B1 (2) + 142 54 2.3323168525 63.4655680827 A1 A1 (1) + 143 219 2.3376506565 63.6107082703 B2 B2 (3) + 144 144 2.3743005235 64.6080018525 B1 B1 (2) + 145 280 2.3960434884 65.1996580061 A2 A2 (4) + 146 55 2.3991885120 65.2852384497 A1 A1 (1) + 147 220 2.4007151574 65.3267805814 B2 B2 (3) + 148 56 2.4395774786 66.3842781043 A1 A1 (1) + 149 221 2.4665776813 67.1189909704 B2 B2 (3) + 150 145 2.4731157817 67.2969017284 B1 B1 (2) + 151 57 2.4969128710 67.9444534479 A1 A1 (1) + 152 281 2.5009508587 68.0543326805 A2 A2 (4) + 153 146 2.5091788997 68.2782290583 B1 B1 (2) + 154 58 2.5289992390 68.8175679102 A1 A1 (1) + 155 222 2.5292182092 68.8235263935 B2 B2 (3) + 156 59 2.6588948139 72.3522062002 A1 A1 (1) + 157 147 2.6760666792 72.8194764111 B1 B1 (2) + 158 282 2.7197168915 74.0072590731 A2 A2 (4) + 159 60 2.7415511829 74.6014003484 A1 A1 (1) + 160 223 2.7823414856 75.7113609155 B2 B2 (3) + 161 148 2.7932243495 76.0074986965 B1 B1 (2) + 162 61 2.8243521631 76.8545295675 A1 A1 (1) + 163 224 2.8293757965 76.9912295824 B2 B2 (3) + 164 283 2.8812752971 78.4034867914 A2 A2 (4) + 165 225 2.8847235505 78.4973185344 B2 B2 (3) + 166 62 2.8998684641 78.9094325860 A1 A1 (1) + 167 149 2.9109044761 79.2097377412 B1 B1 (2) + 168 63 2.9178717882 79.3993279396 A1 A1 (1) + 169 226 2.9298208941 79.7244796421 B2 B2 (3) + 170 284 2.9355704082 79.8809318761 A2 A2 (4) + 171 150 2.9426706241 80.0741385735 B1 B1 (2) + 172 227 3.0053884530 81.7807774609 B2 B2 (3) + 173 228 3.0944429923 84.2040746719 B2 B2 (3) + 174 64 3.1258270897 85.0580793797 A1 A1 (1) + 175 285 3.1296725904 85.1627207732 A2 A2 (4) + 176 151 3.1344917051 85.2938555527 B1 B1 (2) + 177 152 3.1374796488 85.3751616319 B1 B1 (2) + 178 65 3.1545920584 85.8408139720 A1 A1 (1) + 179 229 3.1722995571 86.3226595091 B2 B2 (3) + 180 153 3.1965036456 86.9812862409 B1 B1 (2) + 181 286 3.1978162512 87.0170040534 A2 A2 (4) + 182 66 3.2224478533 87.6872640225 A1 A1 (1) + 183 230 3.2502868751 88.4448023195 B2 B2 (3) + 184 154 3.2799969085 89.2532534277 B1 B1 (2) + 185 287 3.2816220070 89.2974746075 A2 A2 (4) + 186 67 3.2982308427 89.7494240019 A1 A1 (1) + 187 288 3.3255681454 90.4933098279 A2 A2 (4) + 188 68 3.3352405081 90.7565081958 A1 A1 (1) + 189 155 3.3574266839 91.3602247335 B1 B1 (2) + 190 156 3.3686099079 91.6645357297 B1 B1 (2) + 191 231 3.3690259718 91.6758574031 B2 B2 (3) + 192 289 3.3721510594 91.7608953606 A2 A2 (4) + 193 69 3.3782817377 91.9277195965 A1 A1 (1) + 194 70 3.4436462525 93.7063784711 A1 A1 (1) + 195 232 3.4549774826 94.0147169164 B2 B2 (3) + 196 290 3.5153771318 95.6582749297 A2 A2 (4) + 197 71 3.5516926875 96.6464714381 A1 A1 (1) + 198 157 3.5620690997 96.9288279695 B1 B1 (2) + 199 233 3.6108822345 98.2571008942 B2 B2 (3) + 200 72 3.6136022249 98.3311155965 A1 A1 (1) + 201 158 3.7373439976 101.6983004160 B1 B1 (2) + 202 234 3.7499193193 102.0404923178 B2 B2 (3) + 203 73 3.7945146722 103.2539935612 A1 A1 (1) + 204 159 3.8414210573 104.5303811906 B1 B1 (2) + 205 291 3.8783580252 105.5354871853 A2 A2 (4) + 206 235 3.8915582063 105.8946823758 B2 B2 (3) + 207 74 3.8988970395 106.0943821790 A1 A1 (1) + 208 160 3.9570320055 107.6763150280 B1 B1 (2) + 209 75 3.9806232675 108.3182659038 A1 A1 (1) + 210 76 4.0565505378 110.3843519652 A1 A1 (1) + 211 236 4.0754435866 110.8984579597 B2 B2 (3) + 212 237 4.0888389039 111.2629630738 B2 B2 (3) + 213 292 4.1052000348 111.7081720810 A2 A2 (4) + 214 161 4.1078270046 111.7796555617 B1 B1 (2) + 215 77 4.1162028738 112.0075745520 A1 A1 (1) + 216 162 4.5740901765 124.4673214991 B1 B1 (2) + 217 78 4.6216151274 125.7605411593 A1 A1 (1) + 218 238 4.6322996099 126.0512807088 B2 B2 (3) + 219 79 4.6366615168 126.1699742295 A1 A1 (1) + 220 293 4.6489437169 126.5041898860 A2 A2 (4) + 221 163 4.6709400808 127.1027413765 B1 B1 (2) + 222 239 4.6733528728 127.1683967854 B2 B2 (3) + 223 294 4.6827986358 127.4254290628 A2 A2 (4) + 224 80 4.8475804455 131.9093700657 A1 A1 (1) + 225 164 4.8763385982 132.6919191829 B1 B1 (2) + 226 81 4.9264978645 134.0568222115 A1 A1 (1) + 227 240 4.9726192859 135.3118498908 B2 B2 (3) + 228 82 5.0447453007 137.2744985335 A1 A1 (1) + 229 241 5.1009639522 138.8042858118 B2 B2 (3) + 230 83 5.1560134973 140.3022600912 A1 A1 (1) + 231 165 5.3422751625 145.3706976741 B1 B1 (2) + 232 166 5.5007366433 149.6826537828 B1 B1 (2) + 233 295 5.5094141026 149.9187794544 A2 A2 (4) + 234 242 5.5095941984 149.9236801102 B2 B2 (3) + 235 84 5.5102129510 149.9405172265 A1 A1 (1) + 236 167 5.5147953871 150.0652116496 B1 B1 (2) + 237 243 5.5383237142 150.7054499805 B2 B2 (3) + 238 85 5.5387469526 150.7169668822 A1 A1 (1) + 239 296 5.5389960827 150.7237460567 A2 A2 (4) + 240 168 5.5462632133 150.9214947346 B1 B1 (2) + 241 86 5.6633301128 154.1070470200 A1 A1 (1) + 242 297 5.7678699261 156.9517199615 A2 A2 (4) + 243 244 5.8567736156 159.3709123399 B2 B2 (3) + 244 169 5.9039996951 160.6559992974 B1 B1 (2) + 245 298 5.9076395497 160.7550447752 A2 A2 (4) + 246 87 5.9205040224 161.1051048743 A1 A1 (1) + 247 299 5.9279512667 161.3077546956 A2 A2 (4) + 248 245 5.9328343368 161.4406297865 B2 B2 (3) + 249 88 5.9397892094 161.6298814915 A1 A1 (1) + 250 170 5.9441391560 161.7482495557 B1 B1 (2) + 251 246 6.0435590629 164.4536027620 B2 B2 (3) + 252 89 6.3641570456 173.1775173857 A1 A1 (1) + 253 300 6.7330503576 183.2156147333 A2 A2 (4) + 254 90 6.7421307687 183.4627052792 A1 A1 (1) + 255 171 6.7424422937 183.4711823052 B1 B1 (2) + 256 247 6.7443641672 183.5234791440 B2 B2 (3) + 257 301 6.7455423610 183.5555394252 A2 A2 (4) + 258 172 6.7617821944 183.9974477588 B1 B1 (2) + 259 302 6.7696502965 184.2115497025 A2 A2 (4) + 260 173 6.7730111118 184.3030021367 B1 B1 (2) + 261 248 6.7790822128 184.4682051918 B2 B2 (3) + 262 91 6.7824702801 184.5603991896 A1 A1 (1) + 263 92 6.8069371291 185.2261760002 A1 A1 (1) + 264 249 6.8153575761 185.4553080121 B2 B2 (3) + 265 93 6.8317764224 185.9020875327 A1 A1 (1) + 266 174 6.8350709670 185.9917366482 B1 B1 (2) + 267 250 6.8740448788 187.0522707051 B2 B2 (3) + 268 94 6.9608186065 189.4135038789 A1 A1 (1) + 269 175 6.9641626427 189.5044997293 B1 B1 (2) + 270 303 6.9948660279 190.3399813166 A2 A2 (4) + 271 251 7.0157371913 190.9079145455 B2 B2 (3) + 272 95 7.0808883513 192.6807677397 A1 A1 (1) + 273 96 7.2618896736 197.6060641158 A1 A1 (1) + 274 176 7.2673078406 197.7534999368 B1 B1 (2) + 275 304 7.2699406546 197.8251424469 A2 A2 (4) + 276 252 7.2724006524 197.8920823916 B2 B2 (3) + 277 305 7.3005137307 198.6570781436 A2 A2 (4) + 278 177 7.3009496553 198.6689402546 B1 B1 (2) + 279 97 7.3019094419 198.6950573759 A1 A1 (1) + 280 253 7.3134456872 199.0089745691 B2 B2 (3) + 281 98 7.4631433164 203.0824541519 A1 A1 (1) + 282 178 7.4940788393 203.9242525247 B1 B1 (2) + 283 254 7.5121109097 204.4149301084 B2 B2 (3) + 284 99 7.5362191974 205.0709499660 A1 A1 (1) + 285 100 7.9802911640 217.1547625084 A1 A1 (1) + 286 101 8.0312451046 218.5412897194 A1 A1 (1) + 287 255 8.0594061767 219.3075914508 B2 B2 (3) + 288 179 8.2473815611 224.4226617042 B1 B1 (2) + 289 256 9.0160986459 245.3405170266 B2 B2 (3) + 290 306 9.0196016127 245.4358375996 A2 A2 (4) + 291 102 9.0265629860 245.6252661973 A1 A1 (1) + 292 180 9.0800517006 247.0807681176 B1 B1 (2) + 293 181 9.1627930407 249.3322744456 B1 B1 (2) + 294 307 9.1641271751 249.3685780891 A2 A2 (4) + 295 103 9.2005521131 250.3597510415 A1 A1 (1) + 296 257 9.2922942971 252.8561827845 B2 B2 (3) + 297 104 9.4427813549 256.9511438096 A1 A1 (1) + 298 182 9.6092017594 261.4796732441 B1 B1 (2) + 299 308 9.6686435223 263.0971658428 A2 A2 (4) + 300 105 9.7672545399 265.7805080517 A1 A1 (1) + 301 258 9.8024998833 266.7395826025 B2 B2 (3) + 302 259 10.0619079777 273.7984357172 B2 B2 (3) + 303 106 10.1806414298 277.0293372036 A1 A1 (1) + 304 183 10.2821797806 279.7923361980 B1 B1 (2) + 305 107 14.5406089069 395.6700838349 A1 A1 (1) + 306 108 14.6040215045 397.3956283396 A1 A1 (1) + 307 260 14.6466635840 398.5559783153 B2 B2 (3) + 308 184 14.9891814824 407.8763641688 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 582.15/ 165.64 seconds. +--executable xvscf finished with status 0 in 165.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24935706 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52976497 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102492227 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82604964 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225569 1 147 3.1344917 2 + 2 -1.4876834 1 148 3.1374796 2 + 3 -0.8444183 1 149 3.1965036 2 + 4 -0.7963829 1 150 3.2799969 2 + 5 -0.7115702 1 151 3.3574267 2 + 6 -0.6503376 1 152 3.3686099 2 + 7 -0.6281990 1 153 3.5620691 2 + 8 -0.5987207 1 154 3.7373440 2 + 9 -0.3521752 1 155 3.8414211 2 + 10 -1.5224432 2 156 3.9570320 2 + 11 -0.8201364 2 157 4.1078270 2 + 12 -0.6592546 2 158 4.5740902 2 + 13 -0.6484655 2 159 4.6709401 2 + 14 -0.5971584 2 160 4.8763386 2 + 15 -0.4305505 2 161 5.3422752 2 + 16 -1.4875489 3 162 5.5007366 2 + 17 -0.7942965 3 163 5.5147954 2 + 18 -0.6622758 3 164 5.5462632 2 + 19 -0.6288917 3 165 5.9039997 2 + 20 -0.6101383 3 166 5.9441392 2 + 21 -0.3340270 3 167 6.7424423 2 + 22 -0.6666459 4 168 6.7617822 2 + 23 -0.6195389 4 169 6.7730111 2 + 24 -0.4264683 4 170 6.8350710 2 + 25 0.0082585 1 171 6.9641626 2 + 26 0.0775487 1 172 7.2673078 2 + 27 0.1210566 1 173 7.3009497 2 + 28 0.1577437 1 174 7.4940788 2 + 29 0.2615922 1 175 8.2473816 2 + 30 0.2736062 1 176 9.0800517 2 + 31 0.3533696 1 177 9.1627930 2 + 32 0.3884237 1 178 9.6092018 2 + 33 0.4294197 1 179 10.2821798 2 + 34 0.4688771 1 180 14.9891815 2 + 35 0.5157294 1 181 0.1017516 3 + 36 0.5696497 1 182 0.1317823 3 + 37 0.6018457 1 183 0.1791219 3 + 38 0.6581450 1 184 0.2844084 3 + 39 0.7211826 1 185 0.4219022 3 + 40 0.7723284 1 186 0.4816758 3 + 41 0.7900472 1 187 0.5306041 3 + 42 0.8470062 1 188 0.6601840 3 + 43 0.8924082 1 189 0.6919462 3 + 44 0.8992925 1 190 0.7719094 3 + 45 0.9756222 1 191 0.8231292 3 + 46 1.0958694 1 192 0.8848171 3 + 47 1.1185583 1 193 0.9102053 3 + 48 1.1573009 1 194 0.9477167 3 + 49 1.3031049 1 195 1.0964762 3 + 50 1.3455730 1 196 1.1757512 3 + 51 1.4534704 1 197 1.2752896 3 + 52 1.5075094 1 198 1.4375862 3 + 53 1.6679535 1 199 1.5078775 3 + 54 1.7984775 1 200 1.7647569 3 + 55 1.8390152 1 201 1.8724384 3 + 56 1.9166224 1 202 1.9071398 3 + 57 2.0167726 1 203 2.1576624 3 + 58 2.1986375 1 204 2.2336825 3 + 59 2.2801608 1 205 2.3376507 3 + 60 2.3323169 1 206 2.4007152 3 + 61 2.3991885 1 207 2.4665777 3 + 62 2.4395775 1 208 2.5292182 3 + 63 2.4969129 1 209 2.7823415 3 + 64 2.5289992 1 210 2.8293758 3 + 65 2.6588948 1 211 2.8847236 3 + 66 2.7415512 1 212 2.9298209 3 + 67 2.8243522 1 213 3.0053885 3 + 68 2.8998685 1 214 3.0944430 3 + 69 2.9178718 1 215 3.1722996 3 + 70 3.1258271 1 216 3.2502869 3 + 71 3.1545921 1 217 3.3690260 3 + 72 3.2224479 1 218 3.4549775 3 + 73 3.2982308 1 219 3.6108822 3 + 74 3.3352405 1 220 3.7499193 3 + 75 3.3782817 1 221 3.8915582 3 + 76 3.4436463 1 222 4.0754436 3 + 77 3.5516927 1 223 4.0888389 3 + 78 3.6136022 1 224 4.6322996 3 + 79 3.7945147 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7.2724006524275504 7.3134456871879205 7.5121109097461867 8.0594061767124057 9.0160986459309580 9.2922942971193532 9.8024998832832750 10.061907977716247 14.646663584008166 0.11781551881074866 0.22533238982078149 0.42262287063209114 0.47058563691629479 0.61565003696253118 0.84132187446562401 0.87108358018525356 0.88907038204729794 1.0078566201345616 1.1384821830008658 1.4645624883577315 1.7555873326623757 1.8123799023629283 1.8689860280461170 2.2626681581345687 2.3039074302584033 2.3960434884050867 2.5009508586964562 2.7197168914639129 2.8812752971404958 2.9355704082330352 3.1296725903746587 3.1978162511723069 3.2816220070412729 3.3255681454212209 3.3721510594202466 3.5153771318270937 3.8783580251691405 4.1052000348140671 4.6489437169169348 4.6827986357668312 5.5094141025685408 5.5389960826737061 5.7678699261392463 5.9076395496734948 5.9279512667346390 6.7330503576429761 6.7455423609669731 6.7696502965178196 6.9948660278932220 7.2699406545759544 7.3005137307217511 9.0196016127435339 9.1641271751395088 9.6686435222831744 + @CHECKOUT-I, Total execution time (CPU/WALL): 588.78/ 124.51 seconds. +--executable xvtran finished with status 0 in 124.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328963513604 a.u. + E2(AA) = -0.322628656715 a.u. + E2(AB) = -1.498709517258 a.u. + E2(TOT) = -2.143966830687 a.u. + Total MP2 energy = -1715.472930344291 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09186 [ 21 21 183 183]-0.06675 [ 24 15 247 116] 0.06672 +[ 15 24 116 247] 0.06672 [ 21 24 183 247] 0.06656 [ 24 21 247 183] 0.06656 +[ 15 15 116 116]-0.06266 [ 21 15 183 116]-0.05377 [ 15 21 116 183]-0.05377 +[ 9 24 28 247] 0.04900 [ 24 9 247 28] 0.04900 [ 21 9 183 28]-0.04698 +[ 9 21 28 183]-0.04698 [ 9 9 28 28]-0.04259 [ 15 9 116 28]-0.04033 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237170386. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.81/ 26.91 seconds. +--executable xintprc finished with status 0 in 27.16 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.143966830687 a.u. + The total correlation energy is -1.681661238230 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13264931E+00. + Largest element of DIIS residual : 0.13264931E+00. + The total correlation energy is -2.098058976580 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17011716E+00. + Largest element of DIIS residual : 0.37433472E-01. + The total correlation energy is -1.921335437299 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49716628E-01. + Largest element of DIIS residual : 0.15690632E-01. + The total correlation energy is -1.918305959509 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15875719E-01. + Largest element of DIIS residual : 0.79614908E-02. + The total correlation energy is -1.942250522456 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43108114E-02. + Largest element of DIIS residual : -0.37653850E-02. + The total correlation energy is -1.943332312347 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.31099703E-02. + Largest element of DIIS residual : 0.22171412E-02. + The total correlation energy is -1.942457735938 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26532546E-02. + Largest element of DIIS residual : -0.15308027E-02. + The total correlation energy is -1.943274267628 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.75002675E-03. + Largest element of DIIS residual : 0.53101519E-03. + The total correlation energy is -1.943432312912 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.70727850E-03. + Largest element of DIIS residual : 0.39403823E-03. + The total correlation energy is -1.943171938257 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34849916E-03. + Largest element of DIIS residual : -0.26641226E-03. + The total correlation energy is -1.943229111104 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20098562E-03. + Largest element of DIIS residual : -0.18414225E-03. + The total correlation energy is -1.943243345289 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15472728E-03. + Largest element of DIIS residual : -0.96314306E-04. + The total correlation energy is -1.943193875650 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10463653E-03. + Largest element of DIIS residual : -0.66537598E-04. + The total correlation energy is -1.943243732949 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.65241602E-04. + Largest element of DIIS residual : -0.30767916E-04. + The total correlation energy is -1.943231878054 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.30053900E-04. + Largest element of DIIS residual : -0.11825572E-04. + The total correlation energy is -1.943218706248 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.22347318E-04. + Largest element of DIIS residual : 0.71412351E-05. + The total correlation energy is -1.943230360511 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.18562904E-04. + Largest element of DIIS residual : 0.83079298E-05. + The total correlation energy is -1.943229841936 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.12824787E-04. + Largest element of DIIS residual : 0.67766707E-05. + The total correlation energy is -1.943228405669 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11443499E-04. + Largest element of DIIS residual : 0.39663312E-05. + The total correlation energy is -1.943229712773 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.86020644E-05. + Largest element of DIIS residual : 0.58009708E-05. + The total correlation energy is -1.943229091699 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.34865483E-05. + Largest element of DIIS residual : 0.24974255E-05. + The total correlation energy is -1.943228460452 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.41465460E-05. + Largest element of DIIS residual : 0.17307577E-05. + The total correlation energy is -1.943229413005 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.24223013E-05. + Largest element of DIIS residual : 0.10720549E-05. + The total correlation energy is -1.943228786074 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10352571E-05. + Largest element of DIIS residual : 0.83806127E-06. + The total correlation energy is -1.943228625475 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.89151913E-06. + Largest element of DIIS residual : 0.53925095E-06. + The total correlation energy is -1.943228857710 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.42302305E-06. + Largest element of DIIS residual : -0.27031585E-06. + The total correlation energy is -1.943228868246 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.30228795E-06. + Largest element of DIIS residual : -0.15266350E-06. + The total correlation energy is -1.943228814261 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.31151053E-06. + Largest element of DIIS residual : -0.11280896E-06. + The total correlation energy is -1.943228962262 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10836539E-06. + Largest element of DIIS residual : -0.57307895E-07. + The total correlation energy is -1.943228913942 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.78317462E-07. + Largest element of DIIS residual : -0.31975828E-07. + The total correlation energy is -1.943228926626 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.56200942E-07. + Largest element of DIIS residual : 0.24713263E-07. + The total correlation energy is -1.943228926936 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.26782942E-07. + Largest element of DIIS residual : -0.19041451E-07. + The total correlation energy is -1.943228928874 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.24459971E-07. + Largest element of DIIS residual : 0.83107266E-08. + The total correlation energy is -1.943228925243 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.14371007E-07. + Largest element of DIIS residual : -0.58281886E-08. + The total correlation energy is -1.943228930518 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.10340927E-07. + Largest element of DIIS residual : 0.40365755E-08. + The total correlation energy is -1.943228926737 a.u. + Convergence information after 36 iterations: + Largest element of residual vector : 0.65043390E-08. + Largest element of DIIS residual : 0.26191919E-08. + Amplitude equations converged in 36iterations. + The total correlation energy is -1.943228927593 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11319 [ 8 32 ] 0.10441 [ 8 29 ]-0.08825 +[ 24 247 ]-0.06372 [ 21 183 ] 0.05949 [ 9 25 ]-0.05412 +[ 22 247 ]-0.05020 [ 8 30 ]-0.05009 [ 12 116 ]-0.04903 +[ 9 28 ] 0.04578 [ 9 29 ]-0.04161 [ 19 183 ]-0.04120 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03795 [ 8 25 ] 0.03690 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2905161916. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06533 [ 15 15 116 116]-0.05005 [ 21 21 183 183]-0.04471 +[ 24 15 247 116] 0.04122 [ 15 24 116 247] 0.04122 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03208 [ 21 15 183 116]-0.03146 +[ 15 21 116 183]-0.03146 [ 9 9 28 28]-0.03127 [ 24 8 247 32]-0.02979 +[ 8 24 32 247]-0.02979 [ 21 9 183 28]-0.02924 [ 9 21 28 183]-0.02924 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900524341. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.143966830687 -1715.472930344291 DIIS + 1 -1.681661238230 -1715.010624751834 DIIS + 2 -2.098058976580 -1715.427022490184 DIIS + 3 -1.921335437299 -1715.250298950903 DIIS + 4 -1.918305959509 -1715.247269473113 DIIS + 5 -1.942250522456 -1715.271214036060 DIIS + 6 -1.943332312347 -1715.272295825951 DIIS + 7 -1.942457735938 -1715.271421249542 DIIS + 8 -1.943274267628 -1715.272237781232 DIIS + 9 -1.943432312912 -1715.272395826516 DIIS + 10 -1.943171938257 -1715.272135451861 DIIS + 11 -1.943229111104 -1715.272192624708 DIIS + 12 -1.943243345289 -1715.272206858893 DIIS + 13 -1.943193875650 -1715.272157389254 DIIS + 14 -1.943243732949 -1715.272207246553 DIIS + 15 -1.943231878054 -1715.272195391658 DIIS + 16 -1.943218706248 -1715.272182219852 DIIS + 17 -1.943230360511 -1715.272193874115 DIIS + 18 -1.943229841936 -1715.272193355540 DIIS + 19 -1.943228405669 -1715.272191919273 DIIS + 20 -1.943229712773 -1715.272193226377 DIIS + 21 -1.943229091699 -1715.272192605303 DIIS + 22 -1.943228460452 -1715.272191974056 DIIS + 23 -1.943229413005 -1715.272192926609 DIIS + 24 -1.943228786074 -1715.272192299678 DIIS + 25 -1.943228625475 -1715.272192139079 DIIS + 26 -1.943228857710 -1715.272192371314 DIIS + 27 -1.943228868246 -1715.272192381850 DIIS + 28 -1.943228814261 -1715.272192327865 DIIS + 29 -1.943228962262 -1715.272192475866 DIIS + 30 -1.943228913942 -1715.272192427546 DIIS + 31 -1.943228926626 -1715.272192440229 DIIS + 32 -1.943228926936 -1715.272192440540 DIIS + 33 -1.943228928874 -1715.272192442478 DIIS + 34 -1.943228925243 -1715.272192438847 DIIS + 35 -1.943228930518 -1715.272192444122 DIIS + 36 -1.943228927593 -1715.272192441197 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272192441197 + E(CCSD + T(CCSD)) = -1715.446577518651 + E(CCSD(T)) = -1715.409704080721 + @CHECKOUT-I, Total execution time (CPU/WALL): 156459.12/ 5153.77 seconds. +--executable xvcc finished with status 0 in 5153.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99395354E-01. + Largest element of DIIS residual : -0.99395354E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10686743E+00. + Largest element of DIIS residual : -0.11512553E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19428106E-01. + Largest element of DIIS residual : 0.11539560E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81412484E-02. + Largest element of DIIS residual : 0.51235432E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80553548E-02. + Largest element of DIIS residual : 0.64534916E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49741891E-02. + Largest element of DIIS residual : 0.33234981E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45488552E-02. + Largest element of DIIS residual : 0.26769757E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23768813E-02. + Largest element of DIIS residual : 0.12898694E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15203243E-02. + Largest element of DIIS residual : 0.65545827E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66351459E-03. + Largest element of DIIS residual : -0.27880586E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31456404E-03. + Largest element of DIIS residual : -0.21404516E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17271193E-03. + Largest element of DIIS residual : -0.15038321E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11721832E-03. + Largest element of DIIS residual : -0.10662256E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85185075E-04. + Largest element of DIIS residual : 0.72506868E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.55964470E-04. + Largest element of DIIS residual : 0.60650048E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63105851E-04. + Largest element of DIIS residual : 0.64604763E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47267170E-04. + Largest element of DIIS residual : 0.35692434E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47427076E-04. + Largest element of DIIS residual : 0.34282630E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32455728E-04. + Largest element of DIIS residual : 0.18635809E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23204064E-04. + Largest element of DIIS residual : 0.98576457E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12138002E-04. + Largest element of DIIS residual : 0.51227197E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44946650E-05. + Largest element of DIIS residual : 0.27302485E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31554782E-05. + Largest element of DIIS residual : 0.19282876E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15130293E-05. + Largest element of DIIS residual : 0.14813779E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15428093E-05. + Largest element of DIIS residual : 0.11780990E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11043905E-05. + Largest element of DIIS residual : 0.11165101E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10771134E-05. + Largest element of DIIS residual : 0.87199089E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.82415578E-06. + Largest element of DIIS residual : 0.53199196E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.57386334E-06. + Largest element of DIIS residual : 0.34324266E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27960751E-06. + Largest element of DIIS residual : 0.10646816E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16816111E-06. + Largest element of DIIS residual : 0.91710739E-07. + Convergence information after 32 iterations: + Largest element of residual vector : 0.78173040E-07. + Largest element of DIIS residual : 0.33812477E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.45182799E-07. + Largest element of DIIS residual : 0.34370444E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.38524834E-07. + Largest element of DIIS residual : 0.27043511E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.24608263E-07. + Largest element of DIIS residual : 0.17873200E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.23709570E-07. + Largest element of DIIS residual : 0.17238261E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.12104924E-07. + Largest element of DIIS residual : 0.84864670E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9570.45/ 463.06 seconds. +--executable xlambda finished with status 0 in 463.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328963513603867 0.0000000000D+00 + + + calling reload -8982733912125 -8982733912433 -8982733804347 -8982733709483 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001222 + E(SCF)= -1713.328963513603867 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3079885687 -7110.5518624260 A1 A1 (1) + 2 2 -31.8798106240 -867.4937496092 A1 A1 (1) + 3 109 -27.3703700388 -744.7856329265 B1 B1 (2) + 4 185 -27.3588909491 -744.4732710154 B2 B2 (3) + 5 3 -27.3471499004 -744.1537808379 A1 A1 (1) + 6 110 -20.6763654384 -562.6325072636 E B1 (2) + 7 4 -20.6763650683 -562.6324971926 E A1 (1) + 8 186 -20.6423186172 -561.7060461575 E B2 (3) + 9 5 -20.6423185011 -561.7060429991 E A1 (1) + 10 111 -11.3932179527 -310.0252218720 E B1 (2) + 11 6 -11.3932168063 -310.0251906744 E A1 (1) + 12 187 -11.3713666579 -309.4306179102 E B2 (3) + 13 7 -11.3713659457 -309.4305985304 E A1 (1) + 14 8 -4.0809903110 -111.0493920049 A1 A1 (1) + 15 112 -2.6751287012 -72.7939527321 B1 B1 (2) + 16 188 -2.6680003020 -72.5999791295 B2 B2 (3) + 17 9 -2.6493943207 -72.0936846378 A1 A1 (1) + 18 10 -1.5225569191 -41.4308800744 A1 A1 (1) + 19 113 -1.5224431603 -41.4277845386 B1 B1 (2) + 20 11 -1.4876834078 -40.4819235878 A1 A1 (1) + 21 189 -1.4875488918 -40.4782632206 B2 B2 (3) + 22 12 -0.8444183121 -22.9777904416 A1 A1 (1) + 23 114 -0.8201363706 -22.3170452210 B1 B1 (2) + 24 13 -0.7963828949 -21.6706802859 A1 A1 (1) + 25 190 -0.7942965021 -21.6139066514 B2 B2 (3) + 26 14 -0.7115701569 -19.3628083546 A1 A1 (1) + 27 261 -0.6666459408 -18.1403582882 A2 A2 (4) + 28 191 -0.6622758054 -18.0214408585 B2 B2 (3) + 29 115 -0.6592545860 -17.9392292965 B1 B1 (2) + 30 15 -0.6503376036 -17.6965858707 A1 A1 (1) + 31 116 -0.6484655352 -17.6456442996 B1 B1 (2) + 32 192 -0.6288916643 -17.1130121945 B2 B2 (3) + 33 16 -0.6281989545 -17.0941626016 A1 A1 (1) + 34 262 -0.6195388783 -16.8585099479 A2 A2 (4) + 35 193 -0.6101382983 -16.6027071626 B2 B2 (3) + 36 17 -0.5987207478 -16.2920198181 A1 A1 (1) + 37 117 -0.5971584333 -16.2495070783 B1 B1 (2) + 38 118 -0.4305504728 -11.7158739898 B1 B1 (2) + 39 263 -0.4264683159 -11.6047928530 A2 A2 (4) + 40 18 -0.3521752196 -9.5831749253 A1 A1 (1) + 41 194 -0.3340270185 -9.0893372674 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082584744 0.2247245129 A1 A1 (1) + 43 20 0.0775486986 2.1102073710 A1 A1 (1) + 44 195 0.1017516217 2.7688023895 B2 B2 (3) + 45 119 0.1027962433 2.7972279875 B1 B1 (2) + 46 264 0.1178155188 3.2059232528 A2 A2 (4) + 47 21 0.1210565731 3.2941168247 A1 A1 (1) + 48 120 0.1287311935 3.5029538618 B1 B1 (2) + 49 196 0.1317823194 3.5859792198 B2 B2 (3) + 50 22 0.1577437203 4.2924248528 A1 A1 (1) + 51 121 0.1746985812 4.7537900716 B1 B1 (2) + 52 197 0.1791218607 4.8741536255 B2 B2 (3) + 53 265 0.2253323898 6.1316060519 A2 A2 (4) + 54 23 0.2615922278 7.1182864042 A1 A1 (1) + 55 24 0.2736061955 7.4452030871 A1 A1 (1) + 56 198 0.2844083779 7.7391454123 B2 B2 (3) + 57 25 0.3533695737 9.6156749522 A1 A1 (1) + 58 26 0.3884237107 10.5695465132 A1 A1 (1) + 59 122 0.3938021416 10.7159010602 B1 B1 (2) + 60 199 0.4219022125 11.4805428630 B2 B2 (3) + 61 266 0.4226228706 11.5001529664 A2 A2 (4) + 62 123 0.4266158783 11.6088082296 B1 B1 (2) + 63 27 0.4294197274 11.6851048422 A1 A1 (1) + 64 124 0.4557126370 12.4005712846 B1 B1 (2) + 65 28 0.4688771083 12.7587947601 A1 A1 (1) + 66 267 0.4705856369 12.8052861887 A2 A2 (4) + 67 200 0.4816758085 13.1070650986 B2 B2 (3) + 68 29 0.5157294375 14.0337114534 A1 A1 (1) + 69 201 0.5306040955 14.4384714754 B2 B2 (3) + 70 125 0.5456437050 14.8477200578 B1 B1 (2) + 71 30 0.5696497406 15.5009574965 A1 A1 (1) + 72 126 0.5791621810 15.7598041593 B1 B1 (2) + 73 31 0.6018456970 16.3770540099 A1 A1 (1) + 74 268 0.6156500370 16.7526891960 A2 A2 (4) + 75 32 0.6581450203 17.9090364791 A1 A1 (1) + 76 202 0.6601840387 17.9645209918 B2 B2 (3) + 77 203 0.6919461834 18.8288128884 B2 B2 (3) + 78 127 0.7196931806 19.5838470677 B1 B1 (2) + 79 33 0.7211825779 19.6243756286 A1 A1 (1) + 80 128 0.7480995375 20.3568233356 B1 B1 (2) + 81 204 0.7719093635 21.0047216410 B2 B2 (3) + 82 34 0.7723284024 21.0161242678 A1 A1 (1) + 83 35 0.7900472312 21.4982781125 A1 A1 (1) + 84 205 0.8231292165 22.3984846986 B2 B2 (3) + 85 129 0.8332362511 22.6735110918 B1 B1 (2) + 86 269 0.8413218745 22.8935320889 A2 A2 (4) + 87 36 0.8470061755 23.0482097846 A1 A1 (1) + 88 270 0.8710835802 23.7033892739 A2 A2 (4) + 89 206 0.8848170863 24.0770969733 B2 B2 (3) + 90 130 0.8863560816 24.1189751653 B1 B1 (2) + 91 271 0.8890703820 24.1928350355 A2 A2 (4) + 92 37 0.8924081946 24.2836615312 A1 A1 (1) + 93 38 0.8992924517 24.4709916911 A1 A1 (1) + 94 207 0.9102052658 24.7679444611 B2 B2 (3) + 95 131 0.9406958109 25.5976343744 B1 B1 (2) + 96 208 0.9477166528 25.7886811948 B2 B2 (3) + 97 39 0.9756221504 26.5480283868 A1 A1 (1) + 98 132 0.9768169234 26.5805398146 B1 B1 (2) + 99 272 1.0078566201 27.4251729027 A2 A2 (4) + 100 133 1.0830262793 29.4706433176 B1 B1 (2) + 101 40 1.0958693892 29.8201221063 A1 A1 (1) + 102 209 1.0964762152 29.8366346798 B2 B2 (3) + 103 41 1.1185582771 30.4375181325 A1 A1 (1) + 104 273 1.1384821830 30.9796751757 A2 A2 (4) + 105 42 1.1573009306 31.4917593306 A1 A1 (1) + 106 210 1.1757512376 31.9938177089 B2 B2 (3) + 107 134 1.1957052549 32.5367941238 B1 B1 (2) + 108 211 1.2752896473 34.7023955382 B2 B2 (3) + 109 135 1.2824626224 34.8975821147 B1 B1 (2) + 110 43 1.3031049049 35.4592871774 A1 A1 (1) + 111 44 1.3455730316 36.6149036565 A1 A1 (1) + 112 212 1.4375861601 39.1187081721 B2 B2 (3) + 113 45 1.4534704303 39.5509411387 A1 A1 (1) + 114 274 1.4645624884 39.8527713840 A2 A2 (4) + 115 136 1.4822123661 40.3330489729 B1 B1 (2) + 116 46 1.5075094015 41.0214163034 A1 A1 (1) + 117 213 1.5078775019 41.0314328256 B2 B2 (3) + 118 137 1.5182994275 41.3150278388 B1 B1 (2) + 119 47 1.6679534702 45.3873213720 A1 A1 (1) + 120 138 1.7004090744 46.2704832600 B1 B1 (2) + 121 275 1.7555873327 47.7719600013 A2 A2 (4) + 122 214 1.7647569038 48.0214767179 B2 B2 (3) + 123 48 1.7984775255 48.9390614819 A1 A1 (1) + 124 276 1.8123799024 49.3173643897 A2 A2 (4) + 125 139 1.8168231134 49.4382703078 B1 B1 (2) + 126 49 1.8390151804 50.0421471514 A1 A1 (1) + 127 140 1.8612130260 50.6461812388 B1 B1 (2) + 128 277 1.8689860280 50.8576953784 A2 A2 (4) + 129 215 1.8724384443 50.9516404010 B2 B2 (3) + 130 216 1.9071397674 51.8959114072 B2 B2 (3) + 131 50 1.9166224011 52.1539469881 A1 A1 (1) + 132 51 2.0167725922 54.8791722365 A1 A1 (1) + 133 217 2.1576624140 58.7129791946 B2 B2 (3) + 134 141 2.1922647207 59.6545558287 B1 B1 (2) + 135 52 2.1986375211 59.8279685432 A1 A1 (1) + 136 218 2.2336825474 60.7815921904 B2 B2 (3) + 137 278 2.2626681581 61.5703307580 A2 A2 (4) + 138 142 2.2708232342 61.7922416585 B1 B1 (2) + 139 53 2.2801608348 62.0463306902 A1 A1 (1) + 140 279 2.3039074303 62.6925084029 A2 A2 (4) + 141 143 2.3258322472 63.2891130031 B1 B1 (2) + 142 54 2.3323168525 63.4655680827 A1 A1 (1) + 143 219 2.3376506565 63.6107082703 B2 B2 (3) + 144 144 2.3743005235 64.6080018525 B1 B1 (2) + 145 280 2.3960434884 65.1996580061 A2 A2 (4) + 146 55 2.3991885120 65.2852384497 A1 A1 (1) + 147 220 2.4007151574 65.3267805814 B2 B2 (3) + 148 56 2.4395774786 66.3842781043 A1 A1 (1) + 149 221 2.4665776813 67.1189909704 B2 B2 (3) + 150 145 2.4731157817 67.2969017284 B1 B1 (2) + 151 57 2.4969128710 67.9444534479 A1 A1 (1) + 152 281 2.5009508587 68.0543326805 A2 A2 (4) + 153 146 2.5091788997 68.2782290583 B1 B1 (2) + 154 58 2.5289992390 68.8175679102 A1 A1 (1) + 155 222 2.5292182092 68.8235263935 B2 B2 (3) + 156 59 2.6588948139 72.3522062002 A1 A1 (1) + 157 147 2.6760666792 72.8194764111 B1 B1 (2) + 158 282 2.7197168915 74.0072590731 A2 A2 (4) + 159 60 2.7415511829 74.6014003484 A1 A1 (1) + 160 223 2.7823414856 75.7113609155 B2 B2 (3) + 161 148 2.7932243495 76.0074986965 B1 B1 (2) + 162 61 2.8243521631 76.8545295675 A1 A1 (1) + 163 224 2.8293757965 76.9912295824 B2 B2 (3) + 164 283 2.8812752971 78.4034867914 A2 A2 (4) + 165 225 2.8847235505 78.4973185344 B2 B2 (3) + 166 62 2.8998684641 78.9094325860 A1 A1 (1) + 167 149 2.9109044761 79.2097377412 B1 B1 (2) + 168 63 2.9178717882 79.3993279396 A1 A1 (1) + 169 226 2.9298208941 79.7244796421 B2 B2 (3) + 170 284 2.9355704082 79.8809318761 A2 A2 (4) + 171 150 2.9426706241 80.0741385735 B1 B1 (2) + 172 227 3.0053884530 81.7807774609 B2 B2 (3) + 173 228 3.0944429923 84.2040746719 B2 B2 (3) + 174 64 3.1258270897 85.0580793797 A1 A1 (1) + 175 285 3.1296725904 85.1627207732 A2 A2 (4) + 176 151 3.1344917051 85.2938555527 B1 B1 (2) + 177 152 3.1374796488 85.3751616319 B1 B1 (2) + 178 65 3.1545920584 85.8408139720 A1 A1 (1) + 179 229 3.1722995571 86.3226595091 B2 B2 (3) + 180 153 3.1965036456 86.9812862409 B1 B1 (2) + 181 286 3.1978162512 87.0170040534 A2 A2 (4) + 182 66 3.2224478533 87.6872640225 A1 A1 (1) + 183 230 3.2502868751 88.4448023195 B2 B2 (3) + 184 154 3.2799969085 89.2532534277 B1 B1 (2) + 185 287 3.2816220070 89.2974746075 A2 A2 (4) + 186 67 3.2982308427 89.7494240019 A1 A1 (1) + 187 288 3.3255681454 90.4933098279 A2 A2 (4) + 188 68 3.3352405081 90.7565081958 A1 A1 (1) + 189 155 3.3574266839 91.3602247335 B1 B1 (2) + 190 156 3.3686099079 91.6645357297 B1 B1 (2) + 191 231 3.3690259718 91.6758574031 B2 B2 (3) + 192 289 3.3721510594 91.7608953606 A2 A2 (4) + 193 69 3.3782817377 91.9277195965 A1 A1 (1) + 194 70 3.4436462525 93.7063784711 A1 A1 (1) + 195 232 3.4549774826 94.0147169164 B2 B2 (3) + 196 290 3.5153771318 95.6582749297 A2 A2 (4) + 197 71 3.5516926875 96.6464714381 A1 A1 (1) + 198 157 3.5620690997 96.9288279695 B1 B1 (2) + 199 233 3.6108822345 98.2571008942 B2 B2 (3) + 200 72 3.6136022249 98.3311155965 A1 A1 (1) + 201 158 3.7373439976 101.6983004160 B1 B1 (2) + 202 234 3.7499193193 102.0404923178 B2 B2 (3) + 203 73 3.7945146722 103.2539935612 A1 A1 (1) + 204 159 3.8414210573 104.5303811906 B1 B1 (2) + 205 291 3.8783580252 105.5354871853 A2 A2 (4) + 206 235 3.8915582063 105.8946823758 B2 B2 (3) + 207 74 3.8988970395 106.0943821790 A1 A1 (1) + 208 160 3.9570320055 107.6763150280 B1 B1 (2) + 209 75 3.9806232675 108.3182659038 A1 A1 (1) + 210 76 4.0565505378 110.3843519652 A1 A1 (1) + 211 236 4.0754435866 110.8984579597 B2 B2 (3) + 212 237 4.0888389039 111.2629630738 B2 B2 (3) + 213 292 4.1052000348 111.7081720810 A2 A2 (4) + 214 161 4.1078270046 111.7796555617 B1 B1 (2) + 215 77 4.1162028738 112.0075745520 A1 A1 (1) + 216 162 4.5740901765 124.4673214991 B1 B1 (2) + 217 78 4.6216151274 125.7605411593 A1 A1 (1) + 218 238 4.6322996099 126.0512807088 B2 B2 (3) + 219 79 4.6366615168 126.1699742295 A1 A1 (1) + 220 293 4.6489437169 126.5041898860 A2 A2 (4) + 221 163 4.6709400808 127.1027413765 B1 B1 (2) + 222 239 4.6733528728 127.1683967854 B2 B2 (3) + 223 294 4.6827986358 127.4254290628 A2 A2 (4) + 224 80 4.8475804455 131.9093700657 A1 A1 (1) + 225 164 4.8763385982 132.6919191829 B1 B1 (2) + 226 81 4.9264978645 134.0568222115 A1 A1 (1) + 227 240 4.9726192859 135.3118498908 B2 B2 (3) + 228 82 5.0447453007 137.2744985335 A1 A1 (1) + 229 241 5.1009639522 138.8042858118 B2 B2 (3) + 230 83 5.1560134973 140.3022600912 A1 A1 (1) + 231 165 5.3422751625 145.3706976741 B1 B1 (2) + 232 166 5.5007366433 149.6826537828 B1 B1 (2) + 233 295 5.5094141026 149.9187794544 A2 A2 (4) + 234 242 5.5095941984 149.9236801102 B2 B2 (3) + 235 84 5.5102129510 149.9405172265 A1 A1 (1) + 236 167 5.5147953871 150.0652116496 B1 B1 (2) + 237 243 5.5383237142 150.7054499805 B2 B2 (3) + 238 85 5.5387469526 150.7169668822 A1 A1 (1) + 239 296 5.5389960827 150.7237460567 A2 A2 (4) + 240 168 5.5462632133 150.9214947346 B1 B1 (2) + 241 86 5.6633301128 154.1070470200 A1 A1 (1) + 242 297 5.7678699261 156.9517199615 A2 A2 (4) + 243 244 5.8567736156 159.3709123399 B2 B2 (3) + 244 169 5.9039996951 160.6559992974 B1 B1 (2) + 245 298 5.9076395497 160.7550447752 A2 A2 (4) + 246 87 5.9205040224 161.1051048743 A1 A1 (1) + 247 299 5.9279512667 161.3077546956 A2 A2 (4) + 248 245 5.9328343368 161.4406297865 B2 B2 (3) + 249 88 5.9397892094 161.6298814915 A1 A1 (1) + 250 170 5.9441391560 161.7482495557 B1 B1 (2) + 251 246 6.0435590629 164.4536027620 B2 B2 (3) + 252 89 6.3641570456 173.1775173857 A1 A1 (1) + 253 300 6.7330503576 183.2156147333 A2 A2 (4) + 254 90 6.7421307687 183.4627052792 A1 A1 (1) + 255 171 6.7424422937 183.4711823052 B1 B1 (2) + 256 247 6.7443641672 183.5234791440 B2 B2 (3) + 257 301 6.7455423610 183.5555394252 A2 A2 (4) + 258 172 6.7617821944 183.9974477588 B1 B1 (2) + 259 302 6.7696502965 184.2115497025 A2 A2 (4) + 260 173 6.7730111118 184.3030021367 B1 B1 (2) + 261 248 6.7790822128 184.4682051918 B2 B2 (3) + 262 91 6.7824702801 184.5603991896 A1 A1 (1) + 263 92 6.8069371291 185.2261760002 A1 A1 (1) + 264 249 6.8153575761 185.4553080121 B2 B2 (3) + 265 93 6.8317764224 185.9020875327 A1 A1 (1) + 266 174 6.8350709670 185.9917366482 B1 B1 (2) + 267 250 6.8740448788 187.0522707051 B2 B2 (3) + 268 94 6.9608186065 189.4135038789 A1 A1 (1) + 269 175 6.9641626427 189.5044997293 B1 B1 (2) + 270 303 6.9948660279 190.3399813166 A2 A2 (4) + 271 251 7.0157371913 190.9079145455 B2 B2 (3) + 272 95 7.0808883513 192.6807677397 A1 A1 (1) + 273 96 7.2618896736 197.6060641158 A1 A1 (1) + 274 176 7.2673078406 197.7534999368 B1 B1 (2) + 275 304 7.2699406546 197.8251424469 A2 A2 (4) + 276 252 7.2724006524 197.8920823916 B2 B2 (3) + 277 305 7.3005137307 198.6570781436 A2 A2 (4) + 278 177 7.3009496553 198.6689402546 B1 B1 (2) + 279 97 7.3019094419 198.6950573759 A1 A1 (1) + 280 253 7.3134456872 199.0089745691 B2 B2 (3) + 281 98 7.4631433164 203.0824541519 A1 A1 (1) + 282 178 7.4940788393 203.9242525247 B1 B1 (2) + 283 254 7.5121109097 204.4149301084 B2 B2 (3) + 284 99 7.5362191974 205.0709499660 A1 A1 (1) + 285 100 7.9802911640 217.1547625084 A1 A1 (1) + 286 101 8.0312451046 218.5412897194 A1 A1 (1) + 287 255 8.0594061767 219.3075914508 B2 B2 (3) + 288 179 8.2473815611 224.4226617042 B1 B1 (2) + 289 256 9.0160986459 245.3405170266 B2 B2 (3) + 290 306 9.0196016127 245.4358375996 A2 A2 (4) + 291 102 9.0265629860 245.6252661973 A1 A1 (1) + 292 180 9.0800517006 247.0807681176 B1 B1 (2) + 293 181 9.1627930407 249.3322744456 B1 B1 (2) + 294 307 9.1641271751 249.3685780891 A2 A2 (4) + 295 103 9.2005521131 250.3597510415 A1 A1 (1) + 296 257 9.2922942971 252.8561827845 B2 B2 (3) + 297 104 9.4427813549 256.9511438096 A1 A1 (1) + 298 182 9.6092017594 261.4796732441 B1 B1 (2) + 299 308 9.6686435223 263.0971658428 A2 A2 (4) + 300 105 9.7672545399 265.7805080517 A1 A1 (1) + 301 258 9.8024998833 266.7395826025 B2 B2 (3) + 302 259 10.0619079777 273.7984357172 B2 B2 (3) + 303 106 10.1806414298 277.0293372036 A1 A1 (1) + 304 183 10.2821797806 279.7923361980 B1 B1 (2) + 305 107 14.5406089069 395.6700838349 A1 A1 (1) + 306 108 14.6040215045 397.3956283396 A1 A1 (1) + 307 260 14.6466635840 398.5559783153 B2 B2 (3) + 308 184 14.9891814824 407.8763641688 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.37/ 3.15 seconds. +--executable xvscf finished with status 0 in 3.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24935706 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52976497 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102492227 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82604964 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3079886 1 155 2.2708232 2 + 2 -31.8798106 1 156 2.3258322 2 + 3 -27.3471499 1 157 2.3743005 2 + 4 -20.6763651 1 158 2.4731158 2 + 5 -20.6423185 1 159 2.5091789 2 + 6 -11.3932168 1 160 2.6760667 2 + 7 -11.3713659 1 161 2.7932243 2 + 8 -4.0809903 1 162 2.9109045 2 + 9 -2.6493943 1 163 2.9426706 2 + 10 -1.5225569 1 164 3.1344917 2 + 11 -1.4876834 1 165 3.1374796 2 + 12 -0.8444183 1 166 3.1965036 2 + 13 -0.7963829 1 167 3.2799969 2 + 14 -0.7115702 1 168 3.3574267 2 + 15 -0.6503376 1 169 3.3686099 2 + 16 -0.6281990 1 170 3.5620691 2 + 17 -0.5987207 1 171 3.7373440 2 + 18 -0.3521752 1 172 3.8414211 2 + 19 -27.3703700 2 173 3.9570320 2 + 20 -20.6763654 2 174 4.1078270 2 + 21 -11.3932180 2 175 4.5740902 2 + 22 -2.6751287 2 176 4.6709401 2 + 23 -1.5224432 2 177 4.8763386 2 + 24 -0.8201364 2 178 5.3422752 2 + 25 -0.6592546 2 179 5.5007366 2 + 26 -0.6484655 2 180 5.5147954 2 + 27 -0.5971584 2 181 5.5462632 2 + 28 -0.4305505 2 182 5.9039997 2 + 29 -27.3588909 3 183 5.9441392 2 + 30 -20.6423186 3 184 6.7424423 2 + 31 -11.3713667 3 185 6.7617822 2 + 32 -2.6680003 3 186 6.7730111 2 + 33 -1.4875489 3 187 6.8350710 2 + 34 -0.7942965 3 188 6.9641626 2 + 35 -0.6622758 3 189 7.2673078 2 + 36 -0.6288917 3 190 7.3009497 2 + 37 -0.6101383 3 191 7.4940788 2 + 38 -0.3340270 3 192 8.2473816 2 + 39 -0.6666459 4 193 9.0800517 2 + 40 -0.6195389 4 194 9.1627930 2 + 41 -0.4264683 4 195 9.6092018 2 + 42 0.0082585 1 196 10.2821798 2 + 43 0.0775487 1 197 14.9891815 2 + 44 0.1210566 1 198 0.1017516 3 + 45 0.1577437 1 199 0.1317823 3 + 46 0.2615922 1 200 0.1791219 3 + 47 0.2736062 1 201 0.2844084 3 + 48 0.3533696 1 202 0.4219022 3 + 49 0.3884237 1 203 0.4816758 3 + 50 0.4294197 1 204 0.5306041 3 + 51 0.4688771 1 205 0.6601840 3 + 52 0.5157294 1 206 0.6919462 3 + 53 0.5696497 1 207 0.7719094 3 + 54 0.6018457 1 208 0.8231292 3 + 55 0.6581450 1 209 0.8848171 3 + 56 0.7211826 1 210 0.9102053 3 + 57 0.7723284 1 211 0.9477167 3 + 58 0.7900472 1 212 1.0964762 3 + 59 0.8470062 1 213 1.1757512 3 + 60 0.8924082 1 214 1.2752896 3 + 61 0.8992925 1 215 1.4375862 3 + 62 0.9756222 1 216 1.5078775 3 + 63 1.0958694 1 217 1.7647569 3 + 64 1.1185583 1 218 1.8724384 3 + 65 1.1573009 1 219 1.9071398 3 + 66 1.3031049 1 220 2.1576624 3 + 67 1.3455730 1 221 2.2336825 3 + 68 1.4534704 1 222 2.3376507 3 + 69 1.5075094 1 223 2.4007152 3 + 70 1.6679535 1 224 2.4665777 3 + 71 1.7984775 1 225 2.5292182 3 + 72 1.8390152 1 226 2.7823415 3 + 73 1.9166224 1 227 2.8293758 3 + 74 2.0167726 1 228 2.8847236 3 + 75 2.1986375 1 229 2.9298209 3 + 76 2.2801608 1 230 3.0053885 3 + 77 2.3323169 1 231 3.0944430 3 + 78 2.3991885 1 232 3.1722996 3 + 79 2.4395775 1 233 3.2502869 3 + 80 2.4969129 1 234 3.3690260 3 + 81 2.5289992 1 235 3.4549775 3 + 82 2.6588948 1 236 3.6108822 3 + 83 2.7415512 1 237 3.7499193 3 + 84 2.8243522 1 238 3.8915582 3 + 85 2.8998685 1 239 4.0754436 3 + 86 2.9178718 1 240 4.0888389 3 + 87 3.1258271 1 241 4.6322996 3 + 88 3.1545921 1 242 4.6733529 3 + 89 3.2224479 1 243 4.9726193 3 + 90 3.2982308 1 244 5.1009640 3 + 91 3.3352405 1 245 5.5095942 3 + 92 3.3782817 1 246 5.5383237 3 + 93 3.4436463 1 247 5.8567736 3 + 94 3.5516927 1 248 5.9328343 3 + 95 3.6136022 1 249 6.0435591 3 + 96 3.7945147 1 250 6.7443642 3 + 97 3.8988970 1 251 6.7790822 3 + 98 3.9806233 1 252 6.8153576 3 + 99 4.0565505 1 253 6.8740449 3 + 100 4.1162029 1 254 7.0157372 3 + 101 4.6216151 1 255 7.2724007 3 + 102 4.6366615 1 256 7.3134457 3 + 103 4.8475804 1 257 7.5121109 3 + 104 4.9264979 1 258 8.0594062 3 + 105 5.0447453 1 259 9.0160986 3 + 106 5.1560135 1 260 9.2922943 3 + 107 5.5102130 1 261 9.8024999 3 + 108 5.5387470 1 262 10.0619080 3 + 109 5.6633301 1 263 14.6466636 3 + 110 5.9205040 1 264 0.1178155 4 + 111 5.9397892 1 265 0.2253324 4 + 112 6.3641570 1 266 0.4226229 4 + 113 6.7421308 1 267 0.4705856 4 + 114 6.7824703 1 268 0.6156500 4 + 115 6.8069371 1 269 0.8413219 4 + 116 6.8317764 1 270 0.8710836 4 + 117 6.9608186 1 271 0.8890704 4 + 118 7.0808884 1 272 1.0078566 4 + 119 7.2618897 1 273 1.1384822 4 + 120 7.3019094 1 274 1.4645625 4 + 121 7.4631433 1 275 1.7555873 4 + 122 7.5362192 1 276 1.8123799 4 + 123 7.9802912 1 277 1.8689860 4 + 124 8.0312451 1 278 2.2626682 4 + 125 9.0265630 1 279 2.3039074 4 + 126 9.2005521 1 280 2.3960435 4 + 127 9.4427814 1 281 2.5009509 4 + 128 9.7672545 1 282 2.7197169 4 + 129 10.1806414 1 283 2.8812753 4 + 130 14.5406089 1 284 2.9355704 4 + 131 14.6040215 1 285 3.1296726 4 + 132 0.1027962 2 286 3.1978163 4 + 133 0.1287312 2 287 3.2816220 4 + 134 0.1746986 2 288 3.3255681 4 + 135 0.3938021 2 289 3.3721511 4 + 136 0.4266159 2 290 3.5153771 4 + 137 0.4557126 2 291 3.8783580 4 + 138 0.5456437 2 292 4.1052000 4 + 139 0.5791622 2 293 4.6489437 4 + 140 0.7196932 2 294 4.6827986 4 + 141 0.7480995 2 295 5.5094141 4 + 142 0.8332363 2 296 5.5389961 4 + 143 0.8863561 2 297 5.7678699 4 + 144 0.9406958 2 298 5.9076395 4 + 145 0.9768169 2 299 5.9279513 4 + 146 1.0830263 2 300 6.7330504 4 + 147 1.1957053 2 301 6.7455424 4 + 148 1.2824626 2 302 6.7696503 4 + 149 1.4822124 2 303 6.9948660 4 + 150 1.5182994 2 304 7.2699407 4 + 151 1.7004091 2 305 7.3005137 4 + 152 1.8168231 2 306 9.0196016 4 + 153 1.8612130 2 307 9.1641272 4 + 154 2.1922647 2 308 9.6686435 4 +------------------------------------------------------------------------ + -261.30798856871104 -31.879810624006090 -27.347149900429880 -20.676365068326383 -20.642318501128024 -11.393216806256946 -11.371365945707636 -4.0809903110218109 -2.6493943206804591 -1.5225569191174773 -1.4876834078136258 -0.84441831213858953 -0.79638289488349234 -0.71157015686999803 -0.65033760358894288 -0.62819895447144336 -0.59872074780696027 -0.35217521962854387 -27.370370038831286 -20.676365438430587 -11.393217952748207 -2.6751287011769982 -1.5224431602637092 -0.82013637061277578 -0.65925458595018538 -0.64846553518527217 -0.59715843327247264 -0.43055047284923414 -27.358890949123406 -20.642318617197020 -11.371366657903575 -2.6680003020160221 -1.4875488917843236 -0.79429650207928393 -0.66227580544561426 -0.62889166430663301 -0.61013829832015454 -0.33402701853991384 -0.66664594083785556 -0.61953887827458010 -0.42646831594025203 8.2584743883856813E-003 7.7548698643402483E-002 0.12105657313512158 0.15774372032885392 0.26159222776555296 0.27360619552659599 0.35336957371122496 0.38842371068790688 0.42941972741505041 0.46887710825119555 0.51572943746048017 0.56964974064986351 0.60184569704400592 0.65814502025851884 0.72118257789894724 0.77232840237686218 0.79004723120824327 0.84700617553451241 0.89240819455051545 0.89929245166883931 0.97562215035411937 1.0958693892151214 1.1185582770660258 1.1573009305597199 1.3031049048912791 1.3455730316355170 1.4534704302708432 1.5075094015040680 1.6679534702389136 1.7984775254723853 1.8390151803685975 1.9166224010554458 2.0167725921825310 2.1986375210612326 2.2801608348280515 2.3323168524632183 2.3991885120287750 2.4395774786044564 2.4969128709516433 2.5289992389797655 2.6588948138604107 2.7415511828932879 2.8243521631292063 2.8998684640921595 2.9178717881557867 3.1258270896923515 3.1545920584113563 3.2224478532949075 3.2982308426823272 3.3352405080505578 3.3782817376538516 3.4436462525134934 3.5516926874827601 3.6136022248885147 3.7945146721649508 3.8988970395007421 3.9806232675331028 4.0565505377863538 4.1162028738326422 4.6216151274140502 4.6366615167920733 4.8475804455324196 4.9264978645467830 5.0447453007289615 5.1560134973205400 5.5102129510421065 5.5387469525796513 5.6633301127926750 5.9205040223819347 5.9397892093773095 6.3641570456006500 6.7421307686702612 6.7824702800524141 6.8069371291195351 6.8317764223872235 6.9608186064845574 7.0808883512970349 7.2618896735610168 7.3019094419092099 7.4631433164083010 7.5362191973655452 7.9802911640421952 8.0312451045547846 9.0265629860367085 9.2005521131076335 9.4427813548642483 9.7672545399388273 10.180641429776930 14.540608906892109 14.604021504457332 0.10279624326215503 0.12873119349932879 0.17469858116733322 0.39380214164982397 0.42661587832476039 0.45571263696123038 0.54564370504429482 0.57916218104980188 0.71969318060093446 0.74809953747449021 0.83323625111134492 0.88635608160029011 0.94069581094689347 0.97681692341223048 1.0830262792739218 1.1957052548739611 1.2824626224161910 1.4822123660519513 1.5182994275393866 1.7004090743877214 1.8168231133651649 1.8612130259734851 2.1922647206803685 2.2708232341650438 2.3258322472154211 2.3743005235267067 2.4731157816979525 2.5091788996768742 2.6760666791789767 2.7932243495010760 2.9109044761454421 2.9426706241433758 3.1344917051395749 3.1374796487511367 3.1965036456366493 3.2799969084890490 3.3574266839169278 3.3686099079296552 3.5620690997092441 3.7373439975873959 3.8414210572854679 3.9570320055092116 4.1078270045511873 4.5740901765057540 4.6709400807773358 4.8763385981660630 5.3422751624629976 5.5007366432812521 5.5147953870503832 5.5462632133068093 5.9039996951212448 5.9441391559578465 6.7424422936610382 6.7617821943886165 6.7730111118388479 6.8350709669599841 6.9641626426553973 7.2673078406139426 7.3009496553053870 7.4940788392504416 8.2473815610640298 9.0800517006289905 9.1627930407106088 9.6092017594424295 10.282179780611990 14.989181482363955 0.10175162169345518 0.13178231944553023 0.17912186065202373 0.28440837786759338 0.42190221254815152 0.48167580846321773 0.53060409546961096 0.66018403870585762 0.69194618339026059 0.77190936352843809 0.82312921652332671 0.88481708626889843 0.91020526582706229 0.94771665283436735 1.0964762151648328 1.1757512375843862 1.2752896472804871 1.4375861600653828 1.5078775019442971 1.7647569038289241 1.8724384443080253 1.9071397673684125 2.1576624139803973 2.2336825473711039 2.3376506565381177 2.4007151573698149 2.4665776812508655 2.5292182092268214 2.7823414856402859 2.8293757965440594 2.8847235504538080 2.9298208940769102 3.0053884530135493 3.0944429922615271 3.1722995571458661 3.2502868751446452 3.3690259717957058 3.4549774825634691 3.6108822344627547 3.7499193193466702 3.8915582063292109 4.0754435865866387 4.0888389038594530 4.6322996099033915 4.6733528728064373 4.9726192858965117 5.1009639521587662 5.5095941983672159 5.5383237142022708 5.8567736155565280 5.9328343367672920 6.0435590629307780 6.7443641672389560 6.7790822127697048 6.8153575761268694 6.8740448787718478 7.0157371912780171 7.2724006524275504 7.3134456871879205 7.5121109097461867 8.0594061767124057 9.0160986459309580 9.2922942971193532 9.8024998832832750 10.061907977716247 14.646663584008166 0.11781551881074866 0.22533238982078149 0.42262287063209114 0.47058563691629479 0.61565003696253118 0.84132187446562401 0.87108358018525356 0.88907038204729794 1.0078566201345616 1.1384821830008658 1.4645624883577315 1.7555873326623757 1.8123799023629283 1.8689860280461170 2.2626681581345687 2.3039074302584033 2.3960434884050867 2.5009508586964562 2.7197168914639129 2.8812752971404958 2.9355704082330352 3.1296725903746587 3.1978162511723069 3.2816220070412729 3.3255681454212209 3.3721510594202466 3.5153771318270937 3.8783580251691405 4.1052000348140671 4.6489437169169348 4.6827986357668312 5.5094141025685408 5.5389960826737061 5.7678699261392463 5.9076395496734948 5.9279512667346390 6.7330503576429761 6.7455423609669731 6.7696502965178196 6.9948660278932220 7.2699406545759544 7.3005137307217511 9.0196016127435339 9.1641271751395088 9.6686435222831744 + @CHECKOUT-I, Total execution time (CPU/WALL): 663.07/ 136.13 seconds. +--executable xvtran finished with status 0 in 136.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 38.77/ 33.93 seconds. +--executable xintprc finished with status 0 in 34.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.58/ 6.62 seconds. +--executable xfillfc finished with status 0 in 6.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98031 1.98021 1.98016 1.96122 1.96115 1.96051 + 1.96025 1.95067 1.93843 1.93817 1.93791 1.93761 1.93699 1.93432 + 1.93152 1.93137 1.93104 1.92834 1.91597 1.89699 1.88745 1.88273 + 1.87756 0.12842 0.11536 0.11266 0.10240 0.08077 0.07709 0.07312 + 0.07036 0.06314 0.02748 0.02643 0.02601 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01468 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00975 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00754 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00630 0.00622 0.00586 0.00552 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00294 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00067 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1110.36/ 169.09 seconds. +--executable xdens finished with status 0 in 169.34 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.09/ 58.55 seconds. +--executable xanti finished with status 0 in 58.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 895.90/ 29.44 seconds. +--executable xbcktrn finished with status 0 in 29.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2932532370 + C #2 y -2.0460383649 + C #2 z 1.4071836846 + C #3 x 2.7040416466 + C #3 z -0.0670885951 + O #4 y 2.6498432519 + O #4 z -1.7009667735 + O #5 x -3.3176976882 + O #5 z 0.0676184469 + + + FE#1 0.0000000000 0.0000000000 0.2932532370 + C #2 1 0.0000000000 -1.0230191825 0.7035918423 + C #2 2 0.0000000000 1.0230191825 0.7035918423 + C #3 1 1.3520208233 0.0000000000 -0.0335442975 + C #3 2 -1.3520208233 0.0000000000 -0.0335442975 + O #4 1 0.0000000000 1.3249216260 -0.8504833867 + O #4 2 0.0000000000 -1.3249216260 -0.8504833867 + O #5 1 -1.6588488441 0.0000000000 0.0338092235 + O #5 2 1.6588488441 0.0000000000 0.0338092235 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2658240850 + C #2 y -22.5840053699 + C #2 z -1.2546149852 + C #3 x 12.0470961715 + C #3 z -6.4249524051 + O #4 y -93.9986884344 + O #4 z 53.7717012112 + O #5 x 109.4870528390 + O #5 z -6.8263097358 + + + FE#1 0.0000000000 0.0000000000 -39.2658240850 + C #2 1 0.0000000000 -11.2920026849 -0.6273074926 + C #2 2 0.0000000000 11.2920026849 -0.6273074926 + C #3 1 6.0235480857 0.0000000000 -3.2124762026 + C #3 2 -6.0235480857 0.0000000000 -3.2124762026 + O #4 1 0.0000000000 -46.9993442172 26.8858506056 + O #4 2 0.0000000000 46.9993442172 26.8858506056 + O #5 1 54.7435264195 0.0000000000 -3.4131548679 + O #5 2 -54.7435264195 0.0000000000 -3.4131548679 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2232230668 + C #2 y -0.7376638466 + C #2 z 0.5289893606 + C #3 x 0.9976544526 + C #3 z -0.0335624494 + O #4 y 1.1576033550 + O #4 z -0.7473422912 + O #5 x -1.4861813557 + O #5 z 0.0286923131 + + + FE#1 0.0000000000 0.0000000000 0.2232230668 + C #2 1 0.0000000000 -0.3688319233 0.2644946803 + C #2 2 0.0000000000 0.3688319233 0.2644946803 + C #3 1 0.4988272263 0.0000000000 -0.0167812247 + C #3 2 -0.4988272263 0.0000000000 -0.0167812247 + O #4 1 0.0000000000 0.5788016775 -0.3736711456 + O #4 2 0.0000000000 -0.5788016775 -0.3736711456 + O #5 1 -0.7430906778 0.0000000000 0.0143461566 + O #5 2 0.7430906778 0.0000000000 0.0143461566 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01714173 -5.12706376 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.91 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.5214976544 + C #2 y 8.1262343071 + C #2 z 2.9869163057 + C #3 x -0.6807855126 + C #3 z 2.3726352124 + O #4 y 52.6773898141 + O #4 z -30.4933305664 + O #5 x -62.1987033458 + O #5 z 3.6122813939 + + + FE#1 0.0000000000 0.0000000000 21.5214976544 + C #2 1 0.0000000000 4.0631171535 1.4934581528 + C #2 2 0.0000000000 -4.0631171535 1.4934581528 + C #3 1 -0.3403927563 0.0000000000 1.1863176062 + C #3 2 0.3403927563 0.0000000000 1.1863176062 + O #4 1 0.0000000000 26.3386949070 -15.2466652832 + O #4 2 0.0000000000 -26.3386949070 -15.2466652832 + O #5 1 -31.0993516729 0.0000000000 1.8061406969 + O #5 2 31.0993516729 0.0000000000 1.8061406969 + + + Evaluation of 2e integral derivatives required 8055.96 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0002450618 + C #2 y -0.0001823580 + C #2 z 0.0001050263 + C #3 x 0.0004892578 + C #3 z -0.0001772459 + O #4 y 0.0004374409 + O #4 z -0.0002692563 + O #5 x 0.0000369888 + O #5 z 0.0000964141 + + + FE#1 0.0000000000 0.0000000000 0.0002450618 + C #2 1 0.0000000000 -0.0000911790 0.0000525132 + C #2 2 0.0000000000 0.0000911790 0.0000525132 + C #3 1 0.0002446289 0.0000000000 -0.0000886230 + C #3 2 -0.0002446289 0.0000000000 -0.0000886230 + O #4 1 0.0000000000 0.0002187205 -0.0001346282 + O #4 2 0.0000000000 -0.0002187205 -0.0001346282 + O #5 1 0.0000184944 0.0000000000 0.0000482071 + O #5 2 -0.0000184944 0.0000000000 0.0000482071 + + + Molecular gradient norm 0.806E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69515941 -1.76691930 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8061.83/ 407.12 seconds. +--executable xvdint finished with status 0 in 407.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 15. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 1.2752463245328409E-015 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000245061768190 + 0.000000000000000 -0.000091178989633 0.000052513173170 + 0.000000000000000 0.000091178989633 0.000052513173170 + 0.000244628894958 0.000000000000000 -0.000088622950126 + -0.000244628894958 0.000000000000000 -0.000088622950126 + 0.000000000000000 0.000218720462638 -0.000134628161038 + 0.000000000000000 -0.000218720462638 -0.000134628161038 + 0.000018494404291 0.000000000000000 0.000048207053680 + -0.000018494404291 0.000000000000000 0.000048207053680 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000044 + [RC1 ] 3.366848281483048 0.000104890099215 + [AC1 ] 1.127464086299457 -0.000028029613156 + [RC1 ] 3.366848281483048 0.000104890099215 + [AC1 ] 1.127464086299457 -0.000028029613156 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.453247939557707 0.000246936489543 + [AC2 ] 1.597847893771637 0.000283075640575 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.453247939557707 0.000246936489543 + [AC2 ] 1.597847893771637 0.000283075640575 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.538479149466316 -0.000256407185924 + [AO1 ] 1.076655684070464 0.000081912873861 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.538479149466316 -0.000256407185924 + [AO1 ] 1.076655684070464 0.000081912873861 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.619023396269651 0.000017382605226 + [AO2 ] 1.593760189482801 -0.000273191350129 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.619023396269651 0.000017382605226 + [AO2 ] 1.593760189482801 -0.000273191350129 + [D180 ] 3.141592653589793 -0.000000000000000 + 14 -1 0 **** + Hessian from cycle 14 read. + BFGS update using last two gradients and previous step. + Optimization cycle 15. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.542046 -0.250053 0.224551 0.346758 -0.995711 + AC1 -0.250053 1.213008 -0.149786 0.002016 0.416484 + RC2 0.224551 -0.149786 1.553972 0.294129 -0.276652 + AC2 0.346758 0.002016 0.294129 1.861444 -0.538431 + RO1 -0.995711 0.416484 -0.276652 -0.538431 1.543138 + AO1 0.358929 -0.802511 0.130745 0.126073 -0.339979 + RO2 -0.112517 0.068558 -1.243214 -0.127841 0.124283 + AO2 -0.448350 0.074887 -0.269046 -1.349692 0.241908 + + AO1 RO2 AO2 + RC1 0.358929 -0.112517 -0.448350 + AC1 -0.802511 0.068558 0.074887 + RC2 0.130745 -1.243214 -0.269046 + AC2 0.126073 -0.127841 -1.349692 + RO1 -0.339979 0.124283 0.241908 + AO1 0.899644 -0.108437 -0.100696 + RO2 -0.108437 1.227069 0.095318 + AO2 -0.100696 0.095318 1.236028 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.273773 0.064228 0.017177 0.623199 0.476469 + AC1 -0.230282 -0.213499 -0.534278 0.051916 0.601794 + RC2 0.132140 -0.626659 0.188452 -0.011097 0.028527 + AC2 0.524647 0.076317 -0.234796 -0.227988 -0.183027 + RO1 0.293027 0.014398 -0.016621 0.665120 -0.369812 + AO1 -0.218911 -0.245091 -0.695500 0.160045 -0.457642 + RO2 0.131677 -0.700882 0.206037 -0.022674 -0.028744 + AO2 0.654353 0.015950 -0.311707 -0.297175 0.171711 + + 6 7 8 + RC1 0.355622 0.113908 0.407167 + AC1 -0.457611 0.068818 -0.192201 + RC2 -0.193355 -0.636669 0.332644 + AC2 -0.448222 0.357284 0.499760 + RO1 -0.381067 -0.092795 -0.425068 + AO1 0.363089 -0.039317 0.199644 + RO2 0.169149 0.603226 -0.234823 + AO2 0.346668 -0.274320 -0.401471 + The eigenvalues of the Hessian matrix: + 0.04680 0.11798 0.26030 0.63774 1.37975 2.24751 + 2.39467 3.99159 + Gradients along Hessian eigenvectors: + -0.00008 -0.00023 0.00005 -0.00011 -0.00000 -0.00013 + 0.00008 0.00071 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00179. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0001048901 0.0002303985 1.7816593744 1.7818897729 + AC1 -0.0000280296 -0.0271351060 64.5989336975 64.5717985915 + RC2 0.0002469365 -0.0004033218 1.8273801042 1.8269767824 + AC2 0.0002830756 0.0350573766 91.5499406170 91.5849979936 + RO1 -0.0002564072 0.0002533344 2.9308369345 2.9310902689 + AO1 0.0000819129 -0.0278061879 61.6878266860 61.6600204981 + RO2 0.0000173826 -0.0004301178 2.9734591142 2.9730289964 + AO2 -0.0002731914 0.0480900320 91.3157324133 91.3638224453 +-------------------------------------------------------------------------- + Minimum force: 0.000017383 / RMS force: 0.000193742 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264351557 0.0403453163 0.0510453807 + Rotational constants (in MHz): + 792.5061419628 1209.5223229853 1530.3022299524 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.66845523 + X 0 0.00000000 0.00000000 1.69370293 + C 6 -0.00000000 -3.04107490 0.77738806 + C 6 0.00000000 3.04107490 0.77738806 + C 6 3.45116482 -0.00000000 -0.76395066 + C 6 -3.45116482 0.00000000 -0.76395066 + O 8 -0.00000000 -4.87509347 1.96090175 + O 8 0.00000000 4.87509347 1.96090175 + O 8 5.61661905 -0.00000000 -0.80217394 + O 8 -5.61661905 0.00000000 -0.80217394 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78189 1.68073 0.00000 + C [ 4] 1.78189 1.68073 3.21854 0.00000 + C [ 5] 1.82698 2.24203 2.56716 2.56716 0.00000 + C [ 6] 1.82698 2.24203 2.56716 2.56716 3.65256 + O [ 7] 2.93109 2.58366 1.15505 4.23561 3.47416 + O [ 8] 2.93109 2.58366 4.23561 1.15505 3.47416 + O [ 9] 2.97303 3.25243 3.48171 3.48171 1.14609 + O [10] 2.97303 3.25243 3.48171 3.48171 4.79851 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47416 0.00000 + O [ 8] 3.47416 5.15958 0.00000 + O [ 9] 4.79851 4.19846 4.19846 0.00000 + O [10] 1.14609 4.19846 4.19846 5.94437 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510453807 0.0403453163 0.0264351557 + Rotational constants (in MHz): + 1530.3022299524 1209.5223229853 792.5061419628 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.33/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.668455225140596 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 586.8353052632 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.45/ 0.13 SECONDS. + @TWOEL-I, 24935328 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102490740 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52975700 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82603825 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263005593. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3528.32/ 150.61 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3530.99/ 150.78 seconds. +--executable xvmol finished with status 0 in 150.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.76/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total 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Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3079960650 -7110.5520664113 A1 A1 (1) + 2 2 -31.8798239358 -867.4941118409 A1 A1 (1) + 3 109 -27.3703960603 -744.7863410054 B1 B1 (2) + 4 185 -27.3588909617 -744.4732713580 B2 B2 (3) + 5 3 -27.3471615950 -744.1540990639 A1 A1 (1) + 6 110 -20.6763172777 -562.6311967440 E B1 (2) + 7 4 -20.6763169078 -562.6311866792 E A1 (1) + 8 186 -20.6423771718 -561.7076395088 E B2 (3) + 9 5 -20.6423770567 -561.7076363784 E A1 (1) + 10 111 -11.3931519428 -310.0234256506 E B1 (2) + 11 6 -11.3931507934 -310.0233943720 E A1 (1) + 12 187 -11.3714366095 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6.1287408084 A2 A2 (4) + 54 23 0.2615454787 7.1170142967 A1 A1 (1) + 55 24 0.2737151339 7.4481674508 A1 A1 (1) + 56 198 0.2842897020 7.7359160768 B2 B2 (3) + 57 25 0.3533496920 9.6151339436 A1 A1 (1) + 58 26 0.3884503834 10.5702723156 A1 A1 (1) + 59 122 0.3938065625 10.7160213578 B1 B1 (2) + 60 199 0.4218642487 11.4795098136 B2 B2 (3) + 61 266 0.4226121870 11.4998622491 A2 A2 (4) + 62 123 0.4267097989 11.6113639394 B1 B1 (2) + 63 27 0.4294521264 11.6859864631 A1 A1 (1) + 64 124 0.4556589896 12.3991114651 B1 B1 (2) + 65 28 0.4688406242 12.7578019786 A1 A1 (1) + 66 267 0.4706837699 12.8079565217 A2 A2 (4) + 67 200 0.4817193612 13.1082502285 B2 B2 (3) + 68 29 0.5157746254 14.0349410795 A1 A1 (1) + 69 201 0.5306287273 14.4391417429 B2 B2 (3) + 70 125 0.5458131349 14.8523304772 B1 B1 (2) + 71 30 0.5695688085 15.4987552195 A1 A1 (1) + 72 126 0.5791293007 15.7589094394 B1 B1 (2) + 73 31 0.6018221279 16.3764126612 A1 A1 (1) + 74 268 0.6156831851 16.7535912039 A2 A2 (4) + 75 32 0.6581937569 17.9103626701 A1 A1 (1) + 76 202 0.6600750604 17.9615555421 B2 B2 (3) + 77 203 0.6919665379 18.8293667628 B2 B2 (3) + 78 127 0.7196894266 19.5837449168 B1 B1 (2) + 79 33 0.7211394088 19.6232009372 A1 A1 (1) + 80 128 0.7482645594 20.3613138107 B1 B1 (2) + 81 204 0.7718087597 21.0019840704 B2 B2 (3) + 82 34 0.7723200654 21.0158974058 A1 A1 (1) + 83 35 0.7900117296 21.4973120645 A1 A1 (1) + 84 205 0.8231817160 22.3999132832 B2 B2 (3) + 85 129 0.8331089296 22.6700464984 B1 B1 (2) + 86 269 0.8414176283 22.8961376845 A2 A2 (4) + 87 36 0.8471329344 23.0516590674 A1 A1 (1) + 88 270 0.8710015028 23.7011558341 A2 A2 (4) + 89 206 0.8848411216 24.0777510086 B2 B2 (3) + 90 130 0.8863856146 24.1197787994 B1 B1 (2) + 91 271 0.8890506002 24.1922967444 A2 A2 (4) + 92 37 0.8923879560 24.2831108113 A1 A1 (1) + 93 38 0.8993165116 24.4716463954 A1 A1 (1) + 94 207 0.9102771731 24.7699011562 B2 B2 (3) + 95 131 0.9406157172 25.5954549135 B1 B1 (2) + 96 208 0.9477125009 25.7885682161 B2 B2 (3) + 97 39 0.9755934844 26.5472483473 A1 A1 (1) + 98 132 0.9770185301 26.5860258124 B1 B1 (2) + 99 272 1.0077108160 27.4212053695 A2 A2 (4) + 100 133 1.0829216517 29.4677962558 B1 B1 (2) + 101 40 1.0962792256 29.8312743208 A1 A1 (1) + 102 209 1.0963103656 29.8321216843 B2 B2 (3) + 103 41 1.1186577430 30.4402247370 A1 A1 (1) + 104 273 1.1386265004 30.9836022524 A2 A2 (4) + 105 42 1.1570926033 31.4860904579 A1 A1 (1) + 106 210 1.1757915850 31.9949156171 B2 B2 (3) + 107 134 1.1961802390 32.5497190986 B1 B1 (2) + 108 211 1.2751802656 34.6994191126 B2 B2 (3) + 109 135 1.2824799009 34.8980522855 B1 B1 (2) + 110 43 1.3029507373 35.4550920649 A1 A1 (1) + 111 44 1.3455926530 36.6154375814 A1 A1 (1) + 112 212 1.4375905476 39.1188275636 B2 B2 (3) + 113 45 1.4533175424 39.5467808480 A1 A1 (1) + 114 274 1.4644757376 39.8504107746 A2 A2 (4) + 115 136 1.4823170245 40.3358968736 B1 B1 (2) + 116 46 1.5074918104 41.0209376261 A1 A1 (1) + 117 213 1.5077243074 41.0272641907 B2 B2 (3) + 118 137 1.5183570173 41.3165949350 B1 B1 (2) + 119 47 1.6680121395 45.3889178434 A1 A1 (1) + 120 138 1.7005766631 46.2750435800 B1 B1 (2) + 121 275 1.7557048334 47.7751573576 A2 A2 (4) + 122 214 1.7647497430 48.0212818618 B2 B2 (3) + 123 48 1.7983956329 48.9368330713 A1 A1 (1) + 124 276 1.8122673372 49.3143013358 A2 A2 (4) + 125 139 1.8167548729 49.4364133891 B1 B1 (2) + 126 49 1.8390619036 50.0434185546 A1 A1 (1) + 127 140 1.8612525958 50.6472579896 B1 B1 (2) + 128 277 1.8691690271 50.8626750348 A2 A2 (4) + 129 215 1.8723088892 50.9481150275 B2 B2 (3) + 130 216 1.9070513882 51.8935064865 B2 B2 (3) + 131 50 1.9167166210 52.1565108430 A1 A1 (1) + 132 51 2.0171411119 54.8892001692 A1 A1 (1) + 133 217 2.1576108149 58.7115751126 B2 B2 (3) + 134 141 2.1923950719 59.6581028668 B1 B1 (2) + 135 52 2.1988133690 59.8327536097 A1 A1 (1) + 136 218 2.2336975370 60.7820000795 B2 B2 (3) + 137 278 2.2626786570 61.5706164463 A2 A2 (4) + 138 142 2.2707976303 61.7915449412 B1 B1 (2) + 139 53 2.2799021968 62.0392927925 A1 A1 (1) + 140 279 2.3038776499 62.6916980383 A2 A2 (4) + 141 143 2.3258850934 63.2905510204 B1 B1 (2) + 142 54 2.3323121334 63.4654396707 A1 A1 (1) + 143 219 2.3376447261 63.6105468937 B2 B2 (3) + 144 144 2.3743747154 64.6100207152 B1 B1 (2) + 145 280 2.3961357628 65.2021689200 A2 A2 (4) + 146 55 2.3992452505 65.2867823809 A1 A1 (1) + 147 220 2.4007099313 65.3266383727 B2 B2 (3) + 148 56 2.4394785898 66.3815872037 A1 A1 (1) + 149 221 2.4666056355 67.1197516436 B2 B2 (3) + 150 145 2.4732568385 67.3007400794 B1 B1 (2) + 151 57 2.4967048309 67.9387923895 A1 A1 (1) + 152 281 2.5009979881 68.0556151356 A2 A2 (4) + 153 146 2.5093985836 68.2842069608 B1 B1 (2) + 154 58 2.5288567710 68.8136911595 A1 A1 (1) + 155 222 2.5292702192 68.8249416579 B2 B2 (3) + 156 59 2.6588169852 72.3500883752 A1 A1 (1) + 157 147 2.6759406069 72.8160458113 B1 B1 (2) + 158 282 2.7199503531 74.0136118875 A2 A2 (4) + 159 60 2.7414263046 74.5980022367 A1 A1 (1) + 160 223 2.7823647129 75.7119929613 B2 B2 (3) + 161 148 2.7932492328 76.0081758047 B1 B1 (2) + 162 61 2.8243134086 76.8534750026 A1 A1 (1) + 163 224 2.8292321163 76.9873198434 B2 B2 (3) + 164 283 2.8812669888 78.4032607111 A2 A2 (4) + 165 225 2.8847611309 78.4983411507 B2 B2 (3) + 166 62 2.8999905469 78.9127546293 A1 A1 (1) + 167 149 2.9109671532 79.2114432711 B1 B1 (2) + 168 63 2.9177609649 79.3963122842 A1 A1 (1) + 169 226 2.9298915785 79.7264030641 B2 B2 (3) + 170 284 2.9354877187 79.8786817799 A2 A2 (4) + 171 150 2.9425686316 80.0713632159 B1 B1 (2) + 172 227 3.0053014289 81.7784094157 B2 B2 (3) + 173 228 3.0943886482 84.2025958943 B2 B2 (3) + 174 64 3.1258538177 85.0588066856 A1 A1 (1) + 175 285 3.1297840411 85.1657535018 A2 A2 (4) + 176 151 3.1345538003 85.2955452471 B1 B1 (2) + 177 152 3.1377641645 85.3829036988 B1 B1 (2) + 178 65 3.1545245392 85.8389766796 A1 A1 (1) + 179 229 3.1722282016 86.3207178272 B2 B2 (3) + 180 153 3.1964984230 86.9811441258 B1 B1 (2) + 181 286 3.1975746932 87.0104309273 A2 A2 (4) + 182 66 3.2223783466 87.6853726488 A1 A1 (1) + 183 230 3.2503238000 88.4458070950 B2 B2 (3) + 184 154 3.2798579929 89.2494733414 B1 B1 (2) + 185 287 3.2816048939 89.2970089358 A2 A2 (4) + 186 67 3.2983969597 89.7539442748 A1 A1 (1) + 187 288 3.3254401981 90.4898282052 A2 A2 (4) + 188 68 3.3351826404 90.7549335359 A1 A1 (1) + 189 155 3.3574839069 91.3617818489 B1 B1 (2) + 190 156 3.3685013204 91.6615809124 B1 B1 (2) + 191 231 3.3690097407 91.6754157338 B2 B2 (3) + 192 289 3.3721080494 91.7597249995 A2 A2 (4) + 193 69 3.3781625237 91.9244756188 A1 A1 (1) + 194 70 3.4441624200 93.7204241013 A1 A1 (1) + 195 232 3.4549314605 94.0134645919 B2 B2 (3) + 196 290 3.5154899328 95.6613444000 A2 A2 (4) + 197 71 3.5516031333 96.6440345459 A1 A1 (1) + 198 157 3.5619509669 96.9256134115 B1 B1 (2) + 199 233 3.6107326148 98.2530295352 B2 B2 (3) + 200 72 3.6138189372 98.3370126393 A1 A1 (1) + 201 158 3.7370487612 101.6902666258 B1 B1 (2) + 202 234 3.7499664746 102.0417754780 B2 B2 (3) + 203 73 3.7945522699 103.2550166482 A1 A1 (1) + 204 159 3.8418340496 104.5416192822 B1 B1 (2) + 205 291 3.8784582552 105.5382145818 A2 A2 (4) + 206 235 3.8914876203 105.8927616322 B2 B2 (3) + 207 74 3.8987698542 106.0909212898 A1 A1 (1) + 208 160 3.9568850969 107.6723174407 B1 B1 (2) + 209 75 3.9807136276 108.3207247250 A1 A1 (1) + 210 76 4.0569143529 110.3942518783 A1 A1 (1) + 211 236 4.0755858462 110.9023290395 B2 B2 (3) + 212 237 4.0885240874 111.2543964825 B2 B2 (3) + 213 292 4.1051278290 111.7062072602 A2 A2 (4) + 214 161 4.1081027593 111.7871592297 B1 B1 (2) + 215 77 4.1160434974 112.0032376986 A1 A1 (1) + 216 162 4.5740638265 124.4666044795 B1 B1 (2) + 217 78 4.6216856825 125.7624610607 A1 A1 (1) + 218 238 4.6324554939 126.0555225291 B2 B2 (3) + 219 79 4.6369369259 126.1774684927 A1 A1 (1) + 220 293 4.6489361291 126.5039834105 A2 A2 (4) + 221 163 4.6709073917 127.1018518625 B1 B1 (2) + 222 239 4.6735438293 127.1735929748 B2 B2 (3) + 223 294 4.6827732783 127.4247390521 A2 A2 (4) + 224 80 4.8481287420 131.9242899711 A1 A1 (1) + 225 164 4.8767789103 132.7039006839 B1 B1 (2) + 226 81 4.9264869766 134.0565259353 A1 A1 (1) + 227 240 4.9718347887 135.2905026362 B2 B2 (3) + 228 82 5.0449254046 137.2793994089 A1 A1 (1) + 229 241 5.1004359501 138.7899181451 B2 B2 (3) + 230 83 5.1562203501 140.3078888417 A1 A1 (1) + 231 165 5.3430437276 145.3916113955 B1 B1 (2) + 232 166 5.5011424409 149.6936960973 B1 B1 (2) + 233 295 5.5094513954 149.9197942443 A2 A2 (4) + 234 242 5.5096313673 149.9246915269 B2 B2 (3) + 235 84 5.5102520921 149.9415823090 A1 A1 (1) + 236 167 5.5149868549 150.0704217555 B1 B1 (2) + 237 243 5.5382757816 150.7041456674 B2 B2 (3) + 238 85 5.5386979706 150.7156340144 A1 A1 (1) + 239 296 5.5389481119 150.7224407069 A2 A2 (4) + 240 168 5.5463400036 150.9235843060 B1 B1 (2) + 241 86 5.6627228405 154.0905223013 A1 A1 (1) + 242 297 5.7682032409 156.9607899180 A2 A2 (4) + 243 244 5.8566993465 159.3688913751 B2 B2 (3) + 244 169 5.9040881983 160.6584075910 B1 B1 (2) + 245 298 5.9076775916 160.7560799485 A2 A2 (4) + 246 87 5.9205995138 161.1077033283 A1 A1 (1) + 247 299 5.9279307949 161.3071976286 A2 A2 (4) + 248 245 5.9327419541 161.4381159268 B2 B2 (3) + 249 88 5.9396866668 161.6270911665 A1 A1 (1) + 250 170 5.9440900962 161.7469145725 B1 B1 (2) + 251 246 6.0434842483 164.4515669518 B2 B2 (3) + 252 89 6.3642406443 173.1797922209 A1 A1 (1) + 253 300 6.7331238940 183.2176157593 A2 A2 (4) + 254 90 6.7421666648 183.4636820618 A1 A1 (1) + 255 171 6.7424782947 183.4721619438 B1 B1 (2) + 256 247 6.7444028737 183.5245323994 B2 B2 (3) + 257 301 6.7455901243 183.5568391317 A2 A2 (4) + 258 172 6.7619016058 184.0006971083 B1 B1 (2) + 259 302 6.7695860187 184.2098006151 A2 A2 (4) + 260 173 6.7729646893 184.3017389152 B1 B1 (2) + 261 248 6.7790246884 184.4666398744 B2 B2 (3) + 262 91 6.7823731162 184.5577552270 A1 A1 (1) + 263 92 6.8067295331 185.2205270253 A1 A1 (1) + 264 249 6.8153058530 185.4539005551 B2 B2 (3) + 265 93 6.8320782931 185.9103018527 A1 A1 (1) + 266 174 6.8349596569 185.9887077477 B1 B1 (2) + 267 250 6.8742230295 187.0571184333 B2 B2 (3) + 268 94 6.9606431484 189.4087294229 A1 A1 (1) + 269 175 6.9643830198 189.5104964953 B1 B1 (2) + 270 303 6.9949560965 190.3424322067 A2 A2 (4) + 271 251 7.0156131362 190.9045388340 B2 B2 (3) + 272 95 7.0808132780 192.6787248926 A1 A1 (1) + 273 96 7.2620068473 197.6092525758 A1 A1 (1) + 274 176 7.2673994775 197.7559935029 B1 B1 (2) + 275 304 7.2700348198 197.8277048135 A2 A2 (4) + 276 252 7.2725208343 197.8953527059 B2 B2 (3) + 277 305 7.3004858555 198.6563196201 A2 A2 (4) + 278 177 7.3008698278 198.6667680388 B1 B1 (2) + 279 97 7.3018142813 198.6924679229 A1 A1 (1) + 280 253 7.3133328622 199.0059044441 B2 B2 (3) + 281 98 7.4632466160 203.0852650768 A1 A1 (1) + 282 178 7.4942543885 203.9290294635 B1 B1 (2) + 283 254 7.5119954961 204.4117895427 B2 B2 (3) + 284 99 7.5361537625 205.0691693935 A1 A1 (1) + 285 100 7.9809692396 217.1732138836 A1 A1 (1) + 286 101 8.0309217405 218.5324905348 A1 A1 (1) + 287 255 8.0589114525 219.2941293199 B2 B2 (3) + 288 179 8.2479044642 224.4368906211 B1 B1 (2) + 289 256 9.0161625797 245.3422567541 B2 B2 (3) + 290 306 9.0194783160 245.4324825255 A2 A2 (4) + 291 102 9.0265150070 245.6239606224 A1 A1 (1) + 292 180 9.0800019841 247.0794152625 B1 B1 (2) + 293 181 9.1632562726 249.3448796273 B1 B1 (2) + 294 307 9.1643598949 249.3749107147 A2 A2 (4) + 295 103 9.2002142051 250.3505560968 A1 A1 (1) + 296 257 9.2922551696 252.8551180710 B2 B2 (3) + 297 104 9.4431049527 256.9599493554 A1 A1 (1) + 298 182 9.6089092434 261.4717134790 B1 B1 (2) + 299 308 9.6685726714 263.0952378926 A2 A2 (4) + 300 105 9.7680077010 265.8010026056 A1 A1 (1) + 301 258 9.8025480623 266.7408936205 B2 B2 (3) + 302 259 10.0615044149 273.7874542147 B2 B2 (3) + 303 106 10.1804563629 277.0243012774 A1 A1 (1) + 304 183 10.2826445457 279.8049830986 B1 B1 (2) + 305 107 14.5410254785 395.6814193247 A1 A1 (1) + 306 108 14.6053011398 397.4304489880 A1 A1 (1) + 307 260 14.6444500493 398.4957449737 B2 B2 (3) + 308 184 14.9908520776 407.9218233768 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 906.61/ 260.75 seconds. +--executable xvscf finished with status 0 in 260.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24935328 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52975700 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102490740 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82603825 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225396 1 147 3.1345538 2 + 2 -1.4877124 1 148 3.1377642 2 + 3 -0.8444061 1 149 3.1964984 2 + 4 -0.7963964 1 150 3.2798580 2 + 5 -0.7115830 1 151 3.3574839 2 + 6 -0.6503161 1 152 3.3685013 2 + 7 -0.6282232 1 153 3.5619510 2 + 8 -0.5987464 1 154 3.7370488 2 + 9 -0.3523737 1 155 3.8418340 2 + 10 -1.5224258 2 156 3.9568851 2 + 11 -0.8201027 2 157 4.1081028 2 + 12 -0.6592285 2 158 4.5740638 2 + 13 -0.6484533 2 159 4.6709074 2 + 14 -0.5971965 2 160 4.8767789 2 + 15 -0.4305079 2 161 5.3430437 2 + 16 -1.4875778 3 162 5.5011424 2 + 17 -0.7943347 3 163 5.5149869 2 + 18 -0.6622674 3 164 5.5463400 2 + 19 -0.6289040 3 165 5.9040882 2 + 20 -0.6101771 3 166 5.9440901 2 + 21 -0.3338973 3 167 6.7424783 2 + 22 -0.6666379 4 168 6.7619016 2 + 23 -0.6195636 4 169 6.7729647 2 + 24 -0.4264795 4 170 6.8349597 2 + 25 0.0082505 1 171 6.9643830 2 + 26 0.0775119 1 172 7.2673995 2 + 27 0.1210420 1 173 7.3008698 2 + 28 0.1577015 1 174 7.4942544 2 + 29 0.2615455 1 175 8.2479045 2 + 30 0.2737151 1 176 9.0800020 2 + 31 0.3533497 1 177 9.1632563 2 + 32 0.3884504 1 178 9.6089092 2 + 33 0.4294521 1 179 10.2826445 2 + 34 0.4688406 1 180 14.9908521 2 + 35 0.5157746 1 181 0.1017639 3 + 36 0.5695688 1 182 0.1318233 3 + 37 0.6018221 1 183 0.1790950 3 + 38 0.6581938 1 184 0.2842897 3 + 39 0.7211394 1 185 0.4218642 3 + 40 0.7723201 1 186 0.4817194 3 + 41 0.7900117 1 187 0.5306287 3 + 42 0.8471329 1 188 0.6600751 3 + 43 0.8923880 1 189 0.6919665 3 + 44 0.8993165 1 190 0.7718088 3 + 45 0.9755935 1 191 0.8231817 3 + 46 1.0962792 1 192 0.8848411 3 + 47 1.1186577 1 193 0.9102772 3 + 48 1.1570926 1 194 0.9477125 3 + 49 1.3029507 1 195 1.0963104 3 + 50 1.3455927 1 196 1.1757916 3 + 51 1.4533175 1 197 1.2751803 3 + 52 1.5074918 1 198 1.4375905 3 + 53 1.6680121 1 199 1.5077243 3 + 54 1.7983956 1 200 1.7647497 3 + 55 1.8390619 1 201 1.8723089 3 + 56 1.9167166 1 202 1.9070514 3 + 57 2.0171411 1 203 2.1576108 3 + 58 2.1988134 1 204 2.2336975 3 + 59 2.2799022 1 205 2.3376447 3 + 60 2.3323121 1 206 2.4007099 3 + 61 2.3992453 1 207 2.4666056 3 + 62 2.4394786 1 208 2.5292702 3 + 63 2.4967048 1 209 2.7823647 3 + 64 2.5288568 1 210 2.8292321 3 + 65 2.6588170 1 211 2.8847611 3 + 66 2.7414263 1 212 2.9298916 3 + 67 2.8243134 1 213 3.0053014 3 + 68 2.8999905 1 214 3.0943886 3 + 69 2.9177610 1 215 3.1722282 3 + 70 3.1258538 1 216 3.2503238 3 + 71 3.1545245 1 217 3.3690097 3 + 72 3.2223783 1 218 3.4549315 3 + 73 3.2983970 1 219 3.6107326 3 + 74 3.3351826 1 220 3.7499665 3 + 75 3.3781625 1 221 3.8914876 3 + 76 3.4441624 1 222 4.0755858 3 + 77 3.5516031 1 223 4.0885241 3 + 78 3.6138189 1 224 4.6324555 3 + 79 3.7945523 1 225 4.6735438 3 + 80 3.8987699 1 226 4.9718348 3 + 81 3.9807136 1 227 5.1004360 3 + 82 4.0569144 1 228 5.5096314 3 + 83 4.1160435 1 229 5.5382758 3 + 84 4.6216857 1 230 5.8566993 3 + 85 4.6369369 1 231 5.9327420 3 + 86 4.8481287 1 232 6.0434842 3 + 87 4.9264870 1 233 6.7444029 3 + 88 5.0449254 1 234 6.7790247 3 + 89 5.1562204 1 235 6.8153059 3 + 90 5.5102521 1 236 6.8742230 3 + 91 5.5386980 1 237 7.0156131 3 + 92 5.6627228 1 238 7.2725208 3 + 93 5.9205995 1 239 7.3133329 3 + 94 5.9396867 1 240 7.5119955 3 + 95 6.3642406 1 241 8.0589115 3 + 96 6.7421667 1 242 9.0161626 3 + 97 6.7823731 1 243 9.2922552 3 + 98 6.8067295 1 244 9.8025481 3 + 99 6.8320783 1 245 10.0615044 3 + 100 6.9606431 1 246 14.6444500 3 + 101 7.0808133 1 247 0.1178509 4 + 102 7.2620068 1 248 0.2252271 4 + 103 7.3018143 1 249 0.4226122 4 + 104 7.4632466 1 250 0.4706838 4 + 105 7.5361538 1 251 0.6156832 4 + 106 7.9809692 1 252 0.8414176 4 + 107 8.0309217 1 253 0.8710015 4 + 108 9.0265150 1 254 0.8890506 4 + 109 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9.1643598948630363 9.6685726714133278 + @CHECKOUT-I, Total execution time (CPU/WALL): 596.38/ 124.62 seconds. +--executable xvtran finished with status 0 in 124.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328959060108 a.u. + E2(AA) = -0.322637748730 a.u. + E2(AB) = -1.498721990384 a.u. + E2(TOT) = -2.143997487845 a.u. + Total MP2 energy = -1715.472956547954 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09186 [ 21 21 183 183]-0.06675 [ 15 24 116 247] 0.06673 +[ 24 15 247 116] 0.06673 [ 24 21 247 183] 0.06657 [ 21 24 183 247] 0.06657 +[ 15 15 116 116]-0.06267 [ 21 15 183 116]-0.05378 [ 15 21 116 183]-0.05378 +[ 24 9 247 28] 0.04906 [ 9 24 28 247] 0.04906 [ 21 9 183 28]-0.04703 +[ 9 21 28 183]-0.04703 [ 9 9 28 28]-0.04265 [ 15 9 116 28]-0.04039 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237140193. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.49/ 27.02 seconds. +--executable xintprc finished with status 0 in 27.28 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.143997487845 a.u. + The total correlation energy is -1.681657317992 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13255232E+00. + Largest element of DIIS residual : 0.13255232E+00. + The total correlation energy is -2.098078423039 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17005776E+00. + Largest element of DIIS residual : 0.37403578E-01. + The total correlation energy is -1.921344597094 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49669512E-01. + Largest element of DIIS residual : 0.15659333E-01. + The total correlation energy is -1.918313519129 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15855262E-01. + Largest element of DIIS residual : 0.79555004E-02. + The total correlation energy is -1.942257388087 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43071243E-02. + Largest element of DIIS residual : -0.37834093E-02. + The total correlation energy is -1.943338367388 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.31075749E-02. + Largest element of DIIS residual : 0.22077291E-02. + The total correlation energy is -1.942462905369 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26650523E-02. + Largest element of DIIS residual : -0.15398520E-02. + The total correlation energy is -1.943278983986 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74647175E-03. + Largest element of DIIS residual : 0.52784976E-03. + The total correlation energy is -1.943436602406 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.71671908E-03. + Largest element of DIIS residual : 0.39139331E-03. + The total correlation energy is -1.943176379780 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34754734E-03. + Largest element of DIIS residual : -0.26478449E-03. + The total correlation energy is -1.943233380371 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20029613E-03. + Largest element of DIIS residual : -0.18246811E-03. + The total correlation energy is -1.943247662843 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15389468E-03. + Largest element of DIIS residual : -0.95045425E-04. + The total correlation energy is -1.943198058192 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10352172E-03. + Largest element of DIIS residual : -0.65246892E-04. + The total correlation energy is -1.943248041818 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.62479752E-04. + Largest element of DIIS residual : -0.29732915E-04. + The total correlation energy is -1.943235860526 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.29471266E-04. + Largest element of DIIS residual : -0.11546118E-04. + The total correlation energy is -1.943222687397 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.20088854E-04. + Largest element of DIIS residual : 0.76311834E-05. + The total correlation energy is -1.943234368164 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.16533318E-04. + Largest element of DIIS residual : 0.71680766E-05. + The total correlation energy is -1.943233891848 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.11172201E-04. + Largest element of DIIS residual : 0.58173329E-05. + The total correlation energy is -1.943232487704 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.10072977E-04. + Largest element of DIIS residual : 0.33104304E-05. + The total correlation energy is -1.943233767246 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.76600950E-05. + Largest element of DIIS residual : 0.54007311E-05. + The total correlation energy is -1.943233170045 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.31533397E-05. + Largest element of DIIS residual : 0.22302532E-05. + The total correlation energy is -1.943232626478 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.37486853E-05. + Largest element of DIIS residual : 0.16553181E-05. + The total correlation energy is -1.943233431893 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.22350918E-05. + Largest element of DIIS residual : 0.11405115E-05. + The total correlation energy is -1.943232897658 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.92325952E-06. + Largest element of DIIS residual : 0.75843041E-06. + The total correlation energy is -1.943232768496 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.95410245E-06. + Largest element of DIIS residual : 0.52978340E-06. + The total correlation energy is -1.943232961151 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.40714729E-06. + Largest element of DIIS residual : -0.25824037E-06. + The total correlation energy is -1.943232959668 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.29489197E-06. + Largest element of DIIS residual : -0.14443006E-06. + The total correlation energy is -1.943232904634 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.30036149E-06. + Largest element of DIIS residual : -0.10780065E-06. + The total correlation energy is -1.943233047124 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10360748E-06. + Largest element of DIIS residual : -0.51109776E-07. + The total correlation energy is -1.943233004285 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.75057816E-07. + Largest element of DIIS residual : -0.28533414E-07. + The total correlation energy is -1.943233017083 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.55750217E-07. + Largest element of DIIS residual : -0.20996054E-07. + The total correlation energy is -1.943233017395 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : -0.23011682E-07. + Largest element of DIIS residual : -0.15127856E-07. + The total correlation energy is -1.943233019399 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.19746288E-07. + Largest element of DIIS residual : 0.64608967E-08. + The total correlation energy is -1.943233016728 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.11678564E-07. + Largest element of DIIS residual : -0.41103906E-08. + The total correlation energy is -1.943233021965 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : 0.75550501E-08. + Largest element of DIIS residual : 0.25288538E-08. + Amplitude equations converged in 35iterations. + The total correlation energy is -1.943233019928 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11299 [ 8 32 ] 0.10432 [ 8 29 ]-0.08864 +[ 24 247 ]-0.06367 [ 21 183 ] 0.05939 [ 9 25 ]-0.05436 +[ 22 247 ]-0.05019 [ 8 30 ]-0.04946 [ 12 116 ]-0.04900 +[ 9 28 ] 0.04600 [ 9 29 ]-0.04160 [ 19 183 ]-0.04116 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03798 [ 8 25 ] 0.03699 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904885056. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06533 [ 15 15 116 116]-0.05003 [ 21 21 183 183]-0.04470 +[ 24 15 247 116] 0.04121 [ 15 24 116 247] 0.04121 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03207 [ 21 15 183 116]-0.03146 +[ 15 21 116 183]-0.03146 [ 9 9 28 28]-0.03132 [ 24 8 247 32]-0.02977 +[ 8 24 32 247]-0.02977 [ 21 9 183 28]-0.02927 [ 9 21 28 183]-0.02927 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900407181. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.143997487845 -1715.472956547954 DIIS + 1 -1.681657317992 -1715.010616378100 DIIS + 2 -2.098078423039 -1715.427037483147 DIIS + 3 -1.921344597094 -1715.250303657202 DIIS + 4 -1.918313519129 -1715.247272579237 DIIS + 5 -1.942257388087 -1715.271216448196 DIIS + 6 -1.943338367388 -1715.272297427497 DIIS + 7 -1.942462905369 -1715.271421965477 DIIS + 8 -1.943278983986 -1715.272238044095 DIIS + 9 -1.943436602406 -1715.272395662515 DIIS + 10 -1.943176379780 -1715.272135439888 DIIS + 11 -1.943233380371 -1715.272192440479 DIIS + 12 -1.943247662843 -1715.272206722951 DIIS + 13 -1.943198058192 -1715.272157118301 DIIS + 14 -1.943248041818 -1715.272207101926 DIIS + 15 -1.943235860526 -1715.272194920635 DIIS + 16 -1.943222687397 -1715.272181747506 DIIS + 17 -1.943234368164 -1715.272193428272 DIIS + 18 -1.943233891848 -1715.272192951957 DIIS + 19 -1.943232487704 -1715.272191547813 DIIS + 20 -1.943233767246 -1715.272192827355 DIIS + 21 -1.943233170045 -1715.272192230153 DIIS + 22 -1.943232626478 -1715.272191686586 DIIS + 23 -1.943233431893 -1715.272192492002 DIIS + 24 -1.943232897658 -1715.272191957766 DIIS + 25 -1.943232768496 -1715.272191828604 DIIS + 26 -1.943232961151 -1715.272192021259 DIIS + 27 -1.943232959668 -1715.272192019776 DIIS + 28 -1.943232904634 -1715.272191964742 DIIS + 29 -1.943233047124 -1715.272192107232 DIIS + 30 -1.943233004285 -1715.272192064393 DIIS + 31 -1.943233017083 -1715.272192077192 DIIS + 32 -1.943233017395 -1715.272192077504 DIIS + 33 -1.943233019399 -1715.272192079507 DIIS + 34 -1.943233016728 -1715.272192076837 DIIS + 35 -1.943233019928 -1715.272192080037 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272192080037 + E(CCSD + T(CCSD)) = -1715.446577092395 + E(CCSD(T)) = -1715.409704561743 + @CHECKOUT-I, Total execution time (CPU/WALL): 155996.82/ 5133.16 seconds. +--executable xvcc finished with status 0 in 5133.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99322312E-01. + Largest element of DIIS residual : -0.99322312E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10681456E+00. + Largest element of DIIS residual : -0.11527891E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19430361E-01. + Largest element of DIIS residual : 0.11543596E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81565151E-02. + Largest element of DIIS residual : 0.51409970E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80615567E-02. + Largest element of DIIS residual : 0.64637369E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49825781E-02. + Largest element of DIIS residual : 0.33316918E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45551110E-02. + Largest element of DIIS residual : 0.26827573E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23803136E-02. + Largest element of DIIS residual : 0.12922618E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15220250E-02. + Largest element of DIIS residual : 0.65655948E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66444914E-03. + Largest element of DIIS residual : -0.28096513E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31460098E-03. + Largest element of DIIS residual : -0.21551159E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17375981E-03. + Largest element of DIIS residual : -0.15092548E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11782428E-03. + Largest element of DIIS residual : -0.10704050E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85544660E-04. + Largest element of DIIS residual : 0.72600381E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56169064E-04. + Largest element of DIIS residual : 0.60821313E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63205354E-04. + Largest element of DIIS residual : 0.64683449E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47348341E-04. + Largest element of DIIS residual : 0.35757271E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47455271E-04. + Largest element of DIIS residual : 0.34323714E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32465805E-04. + Largest element of DIIS residual : 0.18612871E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23193721E-04. + Largest element of DIIS residual : 0.98497133E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12096377E-04. + Largest element of DIIS residual : 0.51116556E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44887912E-05. + Largest element of DIIS residual : 0.27308089E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31529617E-05. + Largest element of DIIS residual : 0.19328739E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15140624E-05. + Largest element of DIIS residual : 0.14810813E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15448384E-05. + Largest element of DIIS residual : 0.11811792E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11051794E-05. + Largest element of DIIS residual : 0.11154072E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10770789E-05. + Largest element of DIIS residual : 0.87096076E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.82310590E-06. + Largest element of DIIS residual : 0.53038608E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.57281176E-06. + Largest element of DIIS residual : 0.34179966E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27917412E-06. + Largest element of DIIS residual : 0.10643514E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16746993E-06. + Largest element of DIIS residual : 0.91429337E-07. + Convergence information after 32 iterations: + Largest element of residual vector : 0.77910196E-07. + Largest element of DIIS residual : 0.33830019E-07. + Convergence information after 33 iterations: + Largest element of residual vector : 0.44958656E-07. + Largest element of DIIS residual : 0.34434426E-07. + Convergence information after 34 iterations: + Largest element of residual vector : 0.38513902E-07. + Largest element of DIIS residual : 0.27121716E-07. + Convergence information after 35 iterations: + Largest element of residual vector : 0.24635223E-07. + Largest element of DIIS residual : 0.17954831E-07. + Convergence information after 36 iterations: + Largest element of residual vector : 0.23754965E-07. + Largest element of DIIS residual : 0.17275931E-07. + Convergence information after 37 iterations: + Largest element of residual vector : 0.12170454E-07. + Largest element of DIIS residual : 0.85328652E-08. + Amplitude equations converged in 37 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9539.34/ 461.16 seconds. +--executable xlambda finished with status 0 in 461.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.063 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328959060108446 0.0000000000D+00 + + + calling reload -8944518995005 -8944518995313 -8944518887227 -8944518792363 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000739 + E(SCF)= -1713.328959060108446 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3079960650 -7110.5520664113 A1 A1 (1) + 2 2 -31.8798239358 -867.4941118409 A1 A1 (1) + 3 109 -27.3703960603 -744.7863410054 B1 B1 (2) + 4 185 -27.3588909617 -744.4732713580 B2 B2 (3) + 5 3 -27.3471615950 -744.1540990639 A1 A1 (1) + 6 110 -20.6763172777 -562.6311967440 E B1 (2) + 7 4 -20.6763169078 -562.6311866792 E A1 (1) + 8 186 -20.6423771718 -561.7076395088 E B2 (3) + 9 5 -20.6423770567 -561.7076363784 E A1 (1) + 10 111 -11.3931519428 -310.0234256506 E B1 (2) + 11 6 -11.3931507934 -310.0233943720 E A1 (1) + 12 187 -11.3714366095 -309.4325213890 E B2 (3) + 13 7 -11.3714358978 -309.4325020243 E A1 (1) + 14 8 -4.0810039943 -111.0497643450 A1 A1 (1) + 15 112 -2.6751660092 -72.7949679361 B1 B1 (2) + 16 188 -2.6679877250 -72.5996368903 B2 B2 (3) + 17 9 -2.6494108891 -72.0941354869 A1 A1 (1) + 18 10 -1.5225395672 -41.4304079061 A1 A1 (1) + 19 113 -1.5224257655 -41.4273112025 B1 B1 (2) + 20 11 -1.4877123734 -40.4827117813 A1 A1 (1) + 21 189 -1.4875778272 -40.4790505923 B2 B2 (3) + 22 12 -0.8444060919 -22.9774579121 A1 A1 (1) + 23 114 -0.8201027172 -22.3161294662 B1 B1 (2) + 24 13 -0.7963964357 -21.6710487498 A1 A1 (1) + 25 190 -0.7943346732 -21.6149453409 B2 B2 (3) + 26 14 -0.7115829853 -19.3631574338 A1 A1 (1) + 27 261 -0.6666379497 -18.1401408374 A2 A2 (4) + 28 191 -0.6622673876 -18.0212117964 B2 B2 (3) + 29 115 -0.6592285187 -17.9385199712 B1 B1 (2) + 30 15 -0.6503161042 -17.6960008437 A1 A1 (1) + 31 116 -0.6484532534 -17.6453100952 B1 B1 (2) + 32 192 -0.6289039672 -17.1133469720 B2 B2 (3) + 33 16 -0.6282232366 -17.0948233517 A1 A1 (1) + 34 262 -0.6195636320 -16.8591835311 A2 A2 (4) + 35 193 -0.6101770667 -16.6037621043 B2 B2 (3) + 36 17 -0.5987464196 -16.2927183834 A1 A1 (1) + 37 117 -0.5971964810 -16.2505424097 B1 B1 (2) + 38 118 -0.4305078663 -11.7147146069 B1 B1 (2) + 39 263 -0.4264794937 -11.6050970163 A2 A2 (4) + 40 18 -0.3523736881 -9.5885755263 A1 A1 (1) + 41 194 -0.3338973173 -9.0858079181 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082505074 0.2245077197 A1 A1 (1) + 43 20 0.0775119421 2.1092071744 A1 A1 (1) + 44 195 0.1017639088 2.7691367374 B2 B2 (3) + 45 119 0.1027944033 2.7971779207 B1 B1 (2) + 46 264 0.1178509308 3.2068868624 A2 A2 (4) + 47 21 0.1210420313 3.2937211217 A1 A1 (1) + 48 120 0.1288136705 3.5051981760 B1 B1 (2) + 49 196 0.1318233243 3.5870950188 B2 B2 (3) + 50 22 0.1577015010 4.2912760057 A1 A1 (1) + 51 121 0.1746981052 4.7537771185 B1 B1 (2) + 52 197 0.1790950472 4.8734239952 B2 B2 (3) + 53 265 0.2252270941 6.1287408084 A2 A2 (4) + 54 23 0.2615454787 7.1170142967 A1 A1 (1) + 55 24 0.2737151339 7.4481674508 A1 A1 (1) + 56 198 0.2842897020 7.7359160768 B2 B2 (3) + 57 25 0.3533496920 9.6151339436 A1 A1 (1) + 58 26 0.3884503834 10.5702723156 A1 A1 (1) + 59 122 0.3938065625 10.7160213578 B1 B1 (2) + 60 199 0.4218642487 11.4795098136 B2 B2 (3) + 61 266 0.4226121870 11.4998622491 A2 A2 (4) + 62 123 0.4267097989 11.6113639394 B1 B1 (2) + 63 27 0.4294521264 11.6859864631 A1 A1 (1) + 64 124 0.4556589896 12.3991114651 B1 B1 (2) + 65 28 0.4688406242 12.7578019786 A1 A1 (1) + 66 267 0.4706837699 12.8079565217 A2 A2 (4) + 67 200 0.4817193612 13.1082502285 B2 B2 (3) + 68 29 0.5157746254 14.0349410795 A1 A1 (1) + 69 201 0.5306287273 14.4391417429 B2 B2 (3) + 70 125 0.5458131349 14.8523304772 B1 B1 (2) + 71 30 0.5695688085 15.4987552195 A1 A1 (1) + 72 126 0.5791293007 15.7589094394 B1 B1 (2) + 73 31 0.6018221279 16.3764126612 A1 A1 (1) + 74 268 0.6156831851 16.7535912039 A2 A2 (4) + 75 32 0.6581937569 17.9103626701 A1 A1 (1) + 76 202 0.6600750604 17.9615555421 B2 B2 (3) + 77 203 0.6919665379 18.8293667628 B2 B2 (3) + 78 127 0.7196894266 19.5837449168 B1 B1 (2) + 79 33 0.7211394088 19.6232009372 A1 A1 (1) + 80 128 0.7482645594 20.3613138107 B1 B1 (2) + 81 204 0.7718087597 21.0019840704 B2 B2 (3) + 82 34 0.7723200654 21.0158974058 A1 A1 (1) + 83 35 0.7900117296 21.4973120645 A1 A1 (1) + 84 205 0.8231817160 22.3999132832 B2 B2 (3) + 85 129 0.8331089296 22.6700464984 B1 B1 (2) + 86 269 0.8414176283 22.8961376845 A2 A2 (4) + 87 36 0.8471329344 23.0516590674 A1 A1 (1) + 88 270 0.8710015028 23.7011558341 A2 A2 (4) + 89 206 0.8848411216 24.0777510086 B2 B2 (3) + 90 130 0.8863856146 24.1197787994 B1 B1 (2) + 91 271 0.8890506002 24.1922967444 A2 A2 (4) + 92 37 0.8923879560 24.2831108113 A1 A1 (1) + 93 38 0.8993165116 24.4716463954 A1 A1 (1) + 94 207 0.9102771731 24.7699011562 B2 B2 (3) + 95 131 0.9406157172 25.5954549135 B1 B1 (2) + 96 208 0.9477125009 25.7885682161 B2 B2 (3) + 97 39 0.9755934844 26.5472483473 A1 A1 (1) + 98 132 0.9770185301 26.5860258124 B1 B1 (2) + 99 272 1.0077108160 27.4212053695 A2 A2 (4) + 100 133 1.0829216517 29.4677962558 B1 B1 (2) + 101 40 1.0962792256 29.8312743208 A1 A1 (1) + 102 209 1.0963103656 29.8321216843 B2 B2 (3) + 103 41 1.1186577430 30.4402247370 A1 A1 (1) + 104 273 1.1386265004 30.9836022524 A2 A2 (4) + 105 42 1.1570926033 31.4860904579 A1 A1 (1) + 106 210 1.1757915850 31.9949156171 B2 B2 (3) + 107 134 1.1961802390 32.5497190986 B1 B1 (2) + 108 211 1.2751802656 34.6994191126 B2 B2 (3) + 109 135 1.2824799009 34.8980522855 B1 B1 (2) + 110 43 1.3029507373 35.4550920649 A1 A1 (1) + 111 44 1.3455926530 36.6154375814 A1 A1 (1) + 112 212 1.4375905476 39.1188275636 B2 B2 (3) + 113 45 1.4533175424 39.5467808480 A1 A1 (1) + 114 274 1.4644757376 39.8504107746 A2 A2 (4) + 115 136 1.4823170245 40.3358968736 B1 B1 (2) + 116 46 1.5074918104 41.0209376261 A1 A1 (1) + 117 213 1.5077243074 41.0272641907 B2 B2 (3) + 118 137 1.5183570173 41.3165949350 B1 B1 (2) + 119 47 1.6680121395 45.3889178434 A1 A1 (1) + 120 138 1.7005766631 46.2750435800 B1 B1 (2) + 121 275 1.7557048334 47.7751573576 A2 A2 (4) + 122 214 1.7647497430 48.0212818618 B2 B2 (3) + 123 48 1.7983956329 48.9368330713 A1 A1 (1) + 124 276 1.8122673372 49.3143013358 A2 A2 (4) + 125 139 1.8167548729 49.4364133891 B1 B1 (2) + 126 49 1.8390619036 50.0434185546 A1 A1 (1) + 127 140 1.8612525958 50.6472579896 B1 B1 (2) + 128 277 1.8691690271 50.8626750348 A2 A2 (4) + 129 215 1.8723088892 50.9481150275 B2 B2 (3) + 130 216 1.9070513882 51.8935064865 B2 B2 (3) + 131 50 1.9167166210 52.1565108430 A1 A1 (1) + 132 51 2.0171411119 54.8892001692 A1 A1 (1) + 133 217 2.1576108149 58.7115751126 B2 B2 (3) + 134 141 2.1923950719 59.6581028668 B1 B1 (2) + 135 52 2.1988133690 59.8327536097 A1 A1 (1) + 136 218 2.2336975370 60.7820000795 B2 B2 (3) + 137 278 2.2626786570 61.5706164463 A2 A2 (4) + 138 142 2.2707976303 61.7915449412 B1 B1 (2) + 139 53 2.2799021968 62.0392927925 A1 A1 (1) + 140 279 2.3038776499 62.6916980383 A2 A2 (4) + 141 143 2.3258850934 63.2905510204 B1 B1 (2) + 142 54 2.3323121334 63.4654396707 A1 A1 (1) + 143 219 2.3376447261 63.6105468937 B2 B2 (3) + 144 144 2.3743747154 64.6100207152 B1 B1 (2) + 145 280 2.3961357628 65.2021689200 A2 A2 (4) + 146 55 2.3992452505 65.2867823809 A1 A1 (1) + 147 220 2.4007099313 65.3266383727 B2 B2 (3) + 148 56 2.4394785898 66.3815872037 A1 A1 (1) + 149 221 2.4666056355 67.1197516436 B2 B2 (3) + 150 145 2.4732568385 67.3007400794 B1 B1 (2) + 151 57 2.4967048309 67.9387923895 A1 A1 (1) + 152 281 2.5009979881 68.0556151356 A2 A2 (4) + 153 146 2.5093985836 68.2842069608 B1 B1 (2) + 154 58 2.5288567710 68.8136911595 A1 A1 (1) + 155 222 2.5292702192 68.8249416579 B2 B2 (3) + 156 59 2.6588169852 72.3500883752 A1 A1 (1) + 157 147 2.6759406069 72.8160458113 B1 B1 (2) + 158 282 2.7199503531 74.0136118875 A2 A2 (4) + 159 60 2.7414263046 74.5980022367 A1 A1 (1) + 160 223 2.7823647129 75.7119929613 B2 B2 (3) + 161 148 2.7932492328 76.0081758047 B1 B1 (2) + 162 61 2.8243134086 76.8534750026 A1 A1 (1) + 163 224 2.8292321163 76.9873198434 B2 B2 (3) + 164 283 2.8812669888 78.4032607111 A2 A2 (4) + 165 225 2.8847611309 78.4983411507 B2 B2 (3) + 166 62 2.8999905469 78.9127546293 A1 A1 (1) + 167 149 2.9109671532 79.2114432711 B1 B1 (2) + 168 63 2.9177609649 79.3963122842 A1 A1 (1) + 169 226 2.9298915785 79.7264030641 B2 B2 (3) + 170 284 2.9354877187 79.8786817799 A2 A2 (4) + 171 150 2.9425686316 80.0713632159 B1 B1 (2) + 172 227 3.0053014289 81.7784094157 B2 B2 (3) + 173 228 3.0943886482 84.2025958943 B2 B2 (3) + 174 64 3.1258538177 85.0588066856 A1 A1 (1) + 175 285 3.1297840411 85.1657535018 A2 A2 (4) + 176 151 3.1345538003 85.2955452471 B1 B1 (2) + 177 152 3.1377641645 85.3829036988 B1 B1 (2) + 178 65 3.1545245392 85.8389766796 A1 A1 (1) + 179 229 3.1722282016 86.3207178272 B2 B2 (3) + 180 153 3.1964984230 86.9811441258 B1 B1 (2) + 181 286 3.1975746932 87.0104309273 A2 A2 (4) + 182 66 3.2223783466 87.6853726488 A1 A1 (1) + 183 230 3.2503238000 88.4458070950 B2 B2 (3) + 184 154 3.2798579929 89.2494733414 B1 B1 (2) + 185 287 3.2816048939 89.2970089358 A2 A2 (4) + 186 67 3.2983969597 89.7539442748 A1 A1 (1) + 187 288 3.3254401981 90.4898282052 A2 A2 (4) + 188 68 3.3351826404 90.7549335359 A1 A1 (1) + 189 155 3.3574839069 91.3617818489 B1 B1 (2) + 190 156 3.3685013204 91.6615809124 B1 B1 (2) + 191 231 3.3690097407 91.6754157338 B2 B2 (3) + 192 289 3.3721080494 91.7597249995 A2 A2 (4) + 193 69 3.3781625237 91.9244756188 A1 A1 (1) + 194 70 3.4441624200 93.7204241013 A1 A1 (1) + 195 232 3.4549314605 94.0134645919 B2 B2 (3) + 196 290 3.5154899328 95.6613444000 A2 A2 (4) + 197 71 3.5516031333 96.6440345459 A1 A1 (1) + 198 157 3.5619509669 96.9256134115 B1 B1 (2) + 199 233 3.6107326148 98.2530295352 B2 B2 (3) + 200 72 3.6138189372 98.3370126393 A1 A1 (1) + 201 158 3.7370487612 101.6902666258 B1 B1 (2) + 202 234 3.7499664746 102.0417754780 B2 B2 (3) + 203 73 3.7945522699 103.2550166482 A1 A1 (1) + 204 159 3.8418340496 104.5416192822 B1 B1 (2) + 205 291 3.8784582552 105.5382145818 A2 A2 (4) + 206 235 3.8914876203 105.8927616322 B2 B2 (3) + 207 74 3.8987698542 106.0909212898 A1 A1 (1) + 208 160 3.9568850969 107.6723174407 B1 B1 (2) + 209 75 3.9807136276 108.3207247250 A1 A1 (1) + 210 76 4.0569143529 110.3942518783 A1 A1 (1) + 211 236 4.0755858462 110.9023290395 B2 B2 (3) + 212 237 4.0885240874 111.2543964825 B2 B2 (3) + 213 292 4.1051278290 111.7062072602 A2 A2 (4) + 214 161 4.1081027593 111.7871592297 B1 B1 (2) + 215 77 4.1160434974 112.0032376986 A1 A1 (1) + 216 162 4.5740638265 124.4666044795 B1 B1 (2) + 217 78 4.6216856825 125.7624610607 A1 A1 (1) + 218 238 4.6324554939 126.0555225291 B2 B2 (3) + 219 79 4.6369369259 126.1774684927 A1 A1 (1) + 220 293 4.6489361291 126.5039834105 A2 A2 (4) + 221 163 4.6709073917 127.1018518625 B1 B1 (2) + 222 239 4.6735438293 127.1735929748 B2 B2 (3) + 223 294 4.6827732783 127.4247390521 A2 A2 (4) + 224 80 4.8481287420 131.9242899711 A1 A1 (1) + 225 164 4.8767789103 132.7039006839 B1 B1 (2) + 226 81 4.9264869766 134.0565259353 A1 A1 (1) + 227 240 4.9718347887 135.2905026362 B2 B2 (3) + 228 82 5.0449254046 137.2793994089 A1 A1 (1) + 229 241 5.1004359501 138.7899181451 B2 B2 (3) + 230 83 5.1562203501 140.3078888417 A1 A1 (1) + 231 165 5.3430437276 145.3916113955 B1 B1 (2) + 232 166 5.5011424409 149.6936960973 B1 B1 (2) + 233 295 5.5094513954 149.9197942443 A2 A2 (4) + 234 242 5.5096313673 149.9246915269 B2 B2 (3) + 235 84 5.5102520921 149.9415823090 A1 A1 (1) + 236 167 5.5149868549 150.0704217555 B1 B1 (2) + 237 243 5.5382757816 150.7041456674 B2 B2 (3) + 238 85 5.5386979706 150.7156340144 A1 A1 (1) + 239 296 5.5389481119 150.7224407069 A2 A2 (4) + 240 168 5.5463400036 150.9235843060 B1 B1 (2) + 241 86 5.6627228405 154.0905223013 A1 A1 (1) + 242 297 5.7682032409 156.9607899180 A2 A2 (4) + 243 244 5.8566993465 159.3688913751 B2 B2 (3) + 244 169 5.9040881983 160.6584075910 B1 B1 (2) + 245 298 5.9076775916 160.7560799485 A2 A2 (4) + 246 87 5.9205995138 161.1077033283 A1 A1 (1) + 247 299 5.9279307949 161.3071976286 A2 A2 (4) + 248 245 5.9327419541 161.4381159268 B2 B2 (3) + 249 88 5.9396866668 161.6270911665 A1 A1 (1) + 250 170 5.9440900962 161.7469145725 B1 B1 (2) + 251 246 6.0434842483 164.4515669518 B2 B2 (3) + 252 89 6.3642406443 173.1797922209 A1 A1 (1) + 253 300 6.7331238940 183.2176157593 A2 A2 (4) + 254 90 6.7421666648 183.4636820618 A1 A1 (1) + 255 171 6.7424782947 183.4721619438 B1 B1 (2) + 256 247 6.7444028737 183.5245323994 B2 B2 (3) + 257 301 6.7455901243 183.5568391317 A2 A2 (4) + 258 172 6.7619016058 184.0006971083 B1 B1 (2) + 259 302 6.7695860187 184.2098006151 A2 A2 (4) + 260 173 6.7729646893 184.3017389152 B1 B1 (2) + 261 248 6.7790246884 184.4666398744 B2 B2 (3) + 262 91 6.7823731162 184.5577552270 A1 A1 (1) + 263 92 6.8067295331 185.2205270253 A1 A1 (1) + 264 249 6.8153058530 185.4539005551 B2 B2 (3) + 265 93 6.8320782931 185.9103018527 A1 A1 (1) + 266 174 6.8349596569 185.9887077477 B1 B1 (2) + 267 250 6.8742230295 187.0571184333 B2 B2 (3) + 268 94 6.9606431484 189.4087294229 A1 A1 (1) + 269 175 6.9643830198 189.5104964953 B1 B1 (2) + 270 303 6.9949560965 190.3424322067 A2 A2 (4) + 271 251 7.0156131362 190.9045388340 B2 B2 (3) + 272 95 7.0808132780 192.6787248926 A1 A1 (1) + 273 96 7.2620068473 197.6092525758 A1 A1 (1) + 274 176 7.2673994775 197.7559935029 B1 B1 (2) + 275 304 7.2700348198 197.8277048135 A2 A2 (4) + 276 252 7.2725208343 197.8953527059 B2 B2 (3) + 277 305 7.3004858555 198.6563196201 A2 A2 (4) + 278 177 7.3008698278 198.6667680388 B1 B1 (2) + 279 97 7.3018142813 198.6924679229 A1 A1 (1) + 280 253 7.3133328622 199.0059044441 B2 B2 (3) + 281 98 7.4632466160 203.0852650768 A1 A1 (1) + 282 178 7.4942543885 203.9290294635 B1 B1 (2) + 283 254 7.5119954961 204.4117895427 B2 B2 (3) + 284 99 7.5361537625 205.0691693935 A1 A1 (1) + 285 100 7.9809692396 217.1732138836 A1 A1 (1) + 286 101 8.0309217405 218.5324905348 A1 A1 (1) + 287 255 8.0589114525 219.2941293199 B2 B2 (3) + 288 179 8.2479044642 224.4368906211 B1 B1 (2) + 289 256 9.0161625797 245.3422567541 B2 B2 (3) + 290 306 9.0194783160 245.4324825255 A2 A2 (4) + 291 102 9.0265150070 245.6239606224 A1 A1 (1) + 292 180 9.0800019841 247.0794152625 B1 B1 (2) + 293 181 9.1632562726 249.3448796273 B1 B1 (2) + 294 307 9.1643598949 249.3749107147 A2 A2 (4) + 295 103 9.2002142051 250.3505560968 A1 A1 (1) + 296 257 9.2922551696 252.8551180710 B2 B2 (3) + 297 104 9.4431049527 256.9599493554 A1 A1 (1) + 298 182 9.6089092434 261.4717134790 B1 B1 (2) + 299 308 9.6685726714 263.0952378926 A2 A2 (4) + 300 105 9.7680077010 265.8010026056 A1 A1 (1) + 301 258 9.8025480623 266.7408936205 B2 B2 (3) + 302 259 10.0615044149 273.7874542147 B2 B2 (3) + 303 106 10.1804563629 277.0243012774 A1 A1 (1) + 304 183 10.2826445457 279.8049830986 B1 B1 (2) + 305 107 14.5410254785 395.6814193247 A1 A1 (1) + 306 108 14.6053011398 397.4304489880 A1 A1 (1) + 307 260 14.6444500493 398.4957449737 B2 B2 (3) + 308 184 14.9908520776 407.9218233768 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.31/ 3.17 seconds. +--executable xvscf finished with status 0 in 3.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24935328 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52975700 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102490740 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82603825 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3079961 1 155 2.2707976 2 + 2 -31.8798239 1 156 2.3258851 2 + 3 -27.3471616 1 157 2.3743747 2 + 4 -20.6763169 1 158 2.4732568 2 + 5 -20.6423771 1 159 2.5093986 2 + 6 -11.3931508 1 160 2.6759406 2 + 7 -11.3714359 1 161 2.7932492 2 + 8 -4.0810040 1 162 2.9109672 2 + 9 -2.6494109 1 163 2.9425686 2 + 10 -1.5225396 1 164 3.1345538 2 + 11 -1.4877124 1 165 3.1377642 2 + 12 -0.8444061 1 166 3.1964984 2 + 13 -0.7963964 1 167 3.2798580 2 + 14 -0.7115830 1 168 3.3574839 2 + 15 -0.6503161 1 169 3.3685013 2 + 16 -0.6282232 1 170 3.5619510 2 + 17 -0.5987464 1 171 3.7370488 2 + 18 -0.3523737 1 172 3.8418340 2 + 19 -27.3703961 2 173 3.9568851 2 + 20 -20.6763173 2 174 4.1081028 2 + 21 -11.3931519 2 175 4.5740638 2 + 22 -2.6751660 2 176 4.6709074 2 + 23 -1.5224258 2 177 4.8767789 2 + 24 -0.8201027 2 178 5.3430437 2 + 25 -0.6592285 2 179 5.5011424 2 + 26 -0.6484533 2 180 5.5149869 2 + 27 -0.5971965 2 181 5.5463400 2 + 28 -0.4305079 2 182 5.9040882 2 + 29 -27.3588910 3 183 5.9440901 2 + 30 -20.6423772 3 184 6.7424783 2 + 31 -11.3714366 3 185 6.7619016 2 + 32 -2.6679877 3 186 6.7729647 2 + 33 -1.4875778 3 187 6.8349597 2 + 34 -0.7943347 3 188 6.9643830 2 + 35 -0.6622674 3 189 7.2673995 2 + 36 -0.6289040 3 190 7.3008698 2 + 37 -0.6101771 3 191 7.4942544 2 + 38 -0.3338973 3 192 8.2479045 2 + 39 -0.6666379 4 193 9.0800020 2 + 40 -0.6195636 4 194 9.1632563 2 + 41 -0.4264795 4 195 9.6089092 2 + 42 0.0082505 1 196 10.2826445 2 + 43 0.0775119 1 197 14.9908521 2 + 44 0.1210420 1 198 0.1017639 3 + 45 0.1577015 1 199 0.1318233 3 + 46 0.2615455 1 200 0.1790950 3 + 47 0.2737151 1 201 0.2842897 3 + 48 0.3533497 1 202 0.4218642 3 + 49 0.3884504 1 203 0.4817194 3 + 50 0.4294521 1 204 0.5306287 3 + 51 0.4688406 1 205 0.6600751 3 + 52 0.5157746 1 206 0.6919665 3 + 53 0.5695688 1 207 0.7718088 3 + 54 0.6018221 1 208 0.8231817 3 + 55 0.6581938 1 209 0.8848411 3 + 56 0.7211394 1 210 0.9102772 3 + 57 0.7723201 1 211 0.9477125 3 + 58 0.7900117 1 212 1.0963104 3 + 59 0.8471329 1 213 1.1757916 3 + 60 0.8923880 1 214 1.2751803 3 + 61 0.8993165 1 215 1.4375905 3 + 62 0.9755935 1 216 1.5077243 3 + 63 1.0962792 1 217 1.7647497 3 + 64 1.1186577 1 218 1.8723089 3 + 65 1.1570926 1 219 1.9070514 3 + 66 1.3029507 1 220 2.1576108 3 + 67 1.3455927 1 221 2.2336975 3 + 68 1.4533175 1 222 2.3376447 3 + 69 1.5074918 1 223 2.4007099 3 + 70 1.6680121 1 224 2.4666056 3 + 71 1.7983956 1 225 2.5292702 3 + 72 1.8390619 1 226 2.7823647 3 + 73 1.9167166 1 227 2.8292321 3 + 74 2.0171411 1 228 2.8847611 3 + 75 2.1988134 1 229 2.9298916 3 + 76 2.2799022 1 230 3.0053014 3 + 77 2.3323121 1 231 3.0943886 3 + 78 2.3992453 1 232 3.1722282 3 + 79 2.4394786 1 233 3.2503238 3 + 80 2.4967048 1 234 3.3690097 3 + 81 2.5288568 1 235 3.4549315 3 + 82 2.6588170 1 236 3.6107326 3 + 83 2.7414263 1 237 3.7499665 3 + 84 2.8243134 1 238 3.8914876 3 + 85 2.8999905 1 239 4.0755858 3 + 86 2.9177610 1 240 4.0885241 3 + 87 3.1258538 1 241 4.6324555 3 + 88 3.1545245 1 242 4.6735438 3 + 89 3.2223783 1 243 4.9718348 3 + 90 3.2983970 1 244 5.1004360 3 + 91 3.3351826 1 245 5.5096314 3 + 92 3.3781625 1 246 5.5382758 3 + 93 3.4441624 1 247 5.8566993 3 + 94 3.5516031 1 248 5.9327420 3 + 95 3.6138189 1 249 6.0434842 3 + 96 3.7945523 1 250 6.7444029 3 + 97 3.8987699 1 251 6.7790247 3 + 98 3.9807136 1 252 6.8153059 3 + 99 4.0569144 1 253 6.8742230 3 + 100 4.1160435 1 254 7.0156131 3 + 101 4.6216857 1 255 7.2725208 3 + 102 4.6369369 1 256 7.3133329 3 + 103 4.8481287 1 257 7.5119955 3 + 104 4.9264870 1 258 8.0589115 3 + 105 5.0449254 1 259 9.0161626 3 + 106 5.1562204 1 260 9.2922552 3 + 107 5.5102521 1 261 9.8025481 3 + 108 5.5386980 1 262 10.0615044 3 + 109 5.6627228 1 263 14.6444500 3 + 110 5.9205995 1 264 0.1178509 4 + 111 5.9396867 1 265 0.2252271 4 + 112 6.3642406 1 266 0.4226122 4 + 113 6.7421667 1 267 0.4706838 4 + 114 6.7823731 1 268 0.6156832 4 + 115 6.8067295 1 269 0.8414176 4 + 116 6.8320783 1 270 0.8710015 4 + 117 6.9606431 1 271 0.8890506 4 + 118 7.0808133 1 272 1.0077108 4 + 119 7.2620068 1 273 1.1386265 4 + 120 7.3018143 1 274 1.4644757 4 + 121 7.4632466 1 275 1.7557048 4 + 122 7.5361538 1 276 1.8122673 4 + 123 7.9809692 1 277 1.8691690 4 + 124 8.0309217 1 278 2.2626787 4 + 125 9.0265150 1 279 2.3038776 4 + 126 9.2002142 1 280 2.3961358 4 + 127 9.4431050 1 281 2.5009980 4 + 128 9.7680077 1 282 2.7199504 4 + 129 10.1804564 1 283 2.8812670 4 + 130 14.5410255 1 284 2.9354877 4 + 131 14.6053011 1 285 3.1297840 4 + 132 0.1027944 2 286 3.1975747 4 + 133 0.1288137 2 287 3.2816049 4 + 134 0.1746981 2 288 3.3254402 4 + 135 0.3938066 2 289 3.3721080 4 + 136 0.4267098 2 290 3.5154899 4 + 137 0.4556590 2 291 3.8784583 4 + 138 0.5458131 2 292 4.1051278 4 + 139 0.5791293 2 293 4.6489361 4 + 140 0.7196894 2 294 4.6827733 4 + 141 0.7482646 2 295 5.5094514 4 + 142 0.8331089 2 296 5.5389481 4 + 143 0.8863856 2 297 5.7682032 4 + 144 0.9406157 2 298 5.9076776 4 + 145 0.9770185 2 299 5.9279308 4 + 146 1.0829217 2 300 6.7331239 4 + 147 1.1961802 2 301 6.7455901 4 + 148 1.2824799 2 302 6.7695860 4 + 149 1.4823170 2 303 6.9949561 4 + 150 1.5183570 2 304 7.2700348 4 + 151 1.7005767 2 305 7.3004859 4 + 152 1.8167549 2 306 9.0194783 4 + 153 1.8612526 2 307 9.1643599 4 + 154 2.1923951 2 308 9.6685727 4 +------------------------------------------------------------------------ + -261.30799606503422 -31.879823935777559 -27.347161595021628 -20.676316907841773 -20.642377056741658 -11.393150793354618 -11.371435897827167 -4.0810039942679364 -2.6494108890796557 -1.5225395672490065 -1.4877123733931181 -0.84440609190515770 -0.79639643568466367 -0.71158298529601127 -0.65031610424122877 -0.62822323659392776 -0.59874641960962871 -0.35237368807629671 -27.370396060251458 -20.676317277715562 -11.393151942823918 -2.6751660092414742 -1.5224257654796274 -0.82010271724112183 -0.65922851872196375 -0.64845325339964710 -0.59719648100246103 -0.43050786630984927 -27.358890961713801 -20.642377171783423 -11.371436609468214 -2.6679877249560970 -1.4875778271651812 -0.79433467322077378 -0.66226738756649672 -0.62890396715402463 -0.61017706671598182 -0.33389731733180467 -0.66663794966937207 -0.61956363200253561 -0.42647949373563704 8.2505073847213249E-003 7.7511942094704148E-002 0.12104203131919139 0.15770150097040986 0.26154547867259037 0.27371513389558733 0.35334969201012206 0.38845038343743638 0.42945212638712732 0.46884062420108613 0.51577462539210328 0.56956880845251778 0.60182212791101197 0.65819375688411741 0.72113940878035565 0.77232006535146580 0.79001172959302746 0.84713293435112635 0.89238795596445375 0.89931651160986115 0.97559348442930161 1.0962792255818790 1.1186577429569386 1.1570926033058853 1.3029507373336846 1.3455926530151670 1.4533175423933302 1.5074918104350157 1.6680121394851688 1.7983956328829247 1.8390619035769917 1.9167166209918638 2.0171411119494977 2.1988133690308165 2.2799021968315194 2.3323121334096784 2.3992452504604751 2.4394785898197053 2.4967048308738047 2.5288567710046781 2.6588169852188970 2.7414263045773510 2.8243134085793882 2.8999905469438780 2.9177609648558120 3.1258538176922506 3.1545245391525816 3.2223783465867961 3.2983969596645943 3.3351826403621816 3.3781625236603916 3.4441624199571299 3.5516031333363203 3.6138189372345235 3.7945522699216960 3.8987698541572926 3.9807136275533077 4.0569143529193941 4.1160434973903115 4.6216856824979500 4.6369369259162498 4.8481287419990888 4.9264869765959185 5.0449254045967216 5.1562203501103001 5.5102520921092726 5.5386979705857833 5.6627228405187431 5.9205995138160761 5.9396866668112223 6.3642406442619510 6.7421666647717737 6.7823731162089906 6.8067295331016062 6.8320782931128514 6.9606431484451443 7.0808132780405018 7.2620068473173189 7.3018142812584408 7.4632466160025679 7.5361537625276203 7.9809692396472496 8.0309217404510509 9.0265150070383715 9.2002142050875335 9.4431049527394304 9.7680077009821122 10.180456362883282 14.541025478504091 14.605301139816280 0.10279440333974840 0.12881367053165804 0.17469810515030468 0.39380656250549934 0.42670979893748423 0.45565898957921869 0.54581313485147931 0.57912930069387114 0.71968942662602320 0.74826455940693271 0.83310892964021399 0.88638561460918708 0.94061571722733950 0.97701853013371109 1.0829216516729554 1.1961802389893719 1.2824799008749945 1.4823170244835633 1.5183570172706706 1.7005766630753527 1.8167548728563256 1.8612525958391837 2.1923950719373684 2.2707976302743003 2.3258850933821740 2.3743747153714811 2.4732568385119449 2.5093985835658548 2.6759406069477158 2.7932492327706275 2.9109671532190875 2.9425686316211754 3.1345538002707132 3.1377641644917666 3.1964984230022746 3.2798579928656895 3.3574839068587066 3.3685013203836958 3.5619509668717391 3.7370487612093481 3.8418340495771575 3.9568850968706135 4.1081027592929207 4.5740638265189482 4.6709073917373933 4.8767789102505441 5.3430437276280083 5.5011424408988718 5.5149868549318182 5.5463400036484023 5.9040881982856428 5.9440900962231824 6.7424782947213755 6.7619016057916976 6.7729646893010100 6.8349596569107005 6.9643830197663119 7.2673994774890103 7.3008698278377313 7.4942543885330535 8.2479044641717589 9.0800019841136947 9.1632562726415721 9.6089092434375196 10.282644545685510 14.990852077621158 0.10176390875588361 0.13182332430790428 0.17909504722856540 0.28428970196368020 0.42186424868197692 0.48171936118878467 0.53062872734889110 0.66007506042927466 0.69196653790167384 0.77180875965353513 0.82318171604512647 0.88484112162324835 0.91027717305134292 0.94771250094283266 1.0963103656211890 1.1757915849703291 1.2751802656444622 1.4375905476242281 1.5077243074209310 1.7647497429990064 1.8723088892087385 1.9070513881526834 2.1576108149147326 2.2336975370198435 2.3376447260555486 2.4007099312959377 2.4666056354793340 2.5292702192369472 2.7823647128994162 2.8292321162708376 2.8847611309145949 2.9298915785403294 3.0053014289484867 3.0943886481813858 3.1722282016445118 3.2503237999648138 3.3690097407458799 3.4549314604809522 3.6107326147613970 3.7499664746171648 3.8914876202950408 4.0755858461591794 4.0885240874046689 4.6324554939421940 4.6735438292642684 4.9718347886795682 5.1004359500931464 5.5096313672506856 5.5382757815775703 5.8566993464620172 5.9327419541178577 6.0434842482801381 6.7444028736681014 6.7790246884105203 6.8153058530309734 6.8742230295159317 7.0156131361546086 7.2725208342726226 7.3133328621630547 7.5119954960707576 8.0589114524735415 9.0161625797434937 9.2922551696155775 9.8025480623117875 10.061504414901838 14.644450049303350 0.11785093081323501 0.22522709405554153 0.42261218696736647 0.47068376985661148 0.61568318514419562 0.84141762834976974 0.87100150277808697 0.88905060021310034 1.0077108159634607 1.1386265004221570 1.4644757375545161 1.7557048333511875 1.8122673371978093 1.8691690270623553 2.2626786569890958 2.3038776499063780 2.3961357627995068 2.5009979880545581 2.7199503531104394 2.8812669888400957 2.9354877187119106 3.1297840411077638 3.1975746932173612 3.2816048939191678 3.3254401981351305 3.3721080494400182 3.5154899327895333 3.8784582551516591 4.1051278289744646 4.6489361290804609 4.6827732783357208 5.5094513954159252 5.5389481119483186 5.7682032409260238 5.9076775915973307 5.9279307948968620 6.7331238939974440 6.7455901243027165 6.7695860187355779 6.9949560964517454 7.2700348198211433 7.3004858554947418 9.0194783160313943 9.1643598948630363 9.6685726714133278 + @CHECKOUT-I, Total execution time (CPU/WALL): 678.26/ 137.06 seconds. +--executable xvtran finished with status 0 in 137.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.52/ 34.39 seconds. +--executable xintprc finished with status 0 in 34.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.52/ 6.59 seconds. +--executable xfillfc finished with status 0 in 6.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98031 1.98021 1.98016 1.96122 1.96115 1.96051 + 1.96025 1.95067 1.93843 1.93816 1.93791 1.93761 1.93698 1.93432 + 1.93152 1.93137 1.93103 1.92834 1.91599 1.89696 1.88746 1.88279 + 1.87751 0.12835 0.11536 0.11268 0.10241 0.08078 0.07709 0.07313 + 0.07035 0.06316 0.02748 0.02643 0.02600 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01467 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00754 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00630 0.00622 0.00586 0.00553 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00293 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00067 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1110.56/ 169.37 seconds. +--executable xdens finished with status 0 in 169.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.40/ 58.63 seconds. +--executable xanti finished with status 0 in 58.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 902.18/ 29.45 seconds. +--executable xbcktrn finished with status 0 in 29.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2928889807 + C #2 y -2.0455410548 + C #2 z 1.4083881649 + C #3 x 2.7036164933 + C #3 z -0.0706125797 + O #4 y 2.6489313479 + O #4 z -1.7022921461 + O #5 x -3.3176469234 + O #5 z 0.0716275801 + + + FE#1 0.0000000000 0.0000000000 0.2928889807 + C #2 1 0.0000000000 -1.0227705274 0.7041940825 + C #2 2 0.0000000000 1.0227705274 0.7041940825 + C #3 1 1.3518082467 0.0000000000 -0.0353062898 + C #3 2 -1.3518082467 0.0000000000 -0.0353062898 + O #4 1 0.0000000000 1.3244656739 -0.8511460730 + O #4 2 0.0000000000 -1.3244656739 -0.8511460730 + O #5 1 -1.6588234617 0.0000000000 0.0358137901 + O #5 2 1.6588234617 0.0000000000 0.0358137901 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2321947815 + C #2 y -22.5770099029 + C #2 z -1.2445871911 + C #3 x 12.0592636247 + C #3 z -6.4005792315 + O #4 y -93.9653063614 + O #4 z 53.8192170718 + O #5 x 109.4865855091 + O #5 z -6.9418558677 + + + FE#1 0.0000000000 0.0000000000 -39.2321947815 + C #2 1 0.0000000000 -11.2885049515 -0.6222935956 + C #2 2 0.0000000000 11.2885049515 -0.6222935956 + C #3 1 6.0296318123 0.0000000000 -3.2002896158 + C #3 2 -6.0296318123 0.0000000000 -3.2002896158 + O #4 1 0.0000000000 -46.9826531807 26.9096085359 + O #4 2 0.0000000000 46.9826531807 26.9096085359 + O #5 1 54.7432927545 0.0000000000 -3.4709279338 + O #5 2 -54.7432927545 0.0000000000 -3.4709279338 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2229225957 + C #2 y -0.7375845713 + C #2 z 0.5295046780 + C #3 x 0.9974137294 + C #3 z -0.0349264680 + O #4 y 1.1573165201 + O #4 z -0.7479825558 + O #5 x -1.4860050072 + O #5 z 0.0304817501 + + + FE#1 0.0000000000 0.0000000000 0.2229225957 + C #2 1 0.0000000000 -0.3687922856 0.2647523390 + C #2 2 0.0000000000 0.3687922856 0.2647523390 + C #3 1 0.4987068647 0.0000000000 -0.0174632340 + C #3 2 -0.4987068647 0.0000000000 -0.0174632340 + O #4 1 0.0000000000 0.5786582601 -0.3739912779 + O #4 2 0.0000000000 -0.5786582601 -0.3739912779 + O #5 1 -0.7430025036 0.0000000000 0.0152408750 + O #5 2 0.7430025036 0.0000000000 0.0152408750 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01592283 -5.12396563 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.71 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.5024803510 + C #2 y 8.1256348922 + C #2 z 2.9836700991 + C #3 x -0.6844933132 + C #3 z 2.3551805426 + O #4 y 52.6594491653 + O #4 z -30.5202391125 + O #5 x -62.1972352782 + O #5 z 3.6789081198 + + + FE#1 0.0000000000 0.0000000000 21.5024803510 + C #2 1 0.0000000000 4.0628174461 1.4918350495 + C #2 2 0.0000000000 -4.0628174461 1.4918350495 + C #3 1 -0.3422466566 0.0000000000 1.1775902713 + C #3 2 0.3422466566 0.0000000000 1.1775902713 + O #4 1 0.0000000000 26.3297245827 -15.2601195562 + O #4 2 0.0000000000 -26.3297245827 -15.2601195562 + O #5 1 -31.0986176391 0.0000000000 1.8394540599 + O #5 2 31.0986176391 0.0000000000 1.8394540599 + + + Evaluation of 2e integral derivatives required 8059.14 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0001221165 + C #2 y -0.0002500802 + C #2 z 0.0001429560 + C #3 x 0.0003457208 + C #3 z -0.0001710670 + O #4 y 0.0003000024 + O #4 z -0.0001802490 + O #5 x -0.0001599668 + O #5 z 0.0000862435 + + + FE#1 0.0000000000 0.0000000000 0.0001221165 + C #2 1 0.0000000000 -0.0001250401 0.0000714780 + C #2 2 0.0000000000 0.0001250401 0.0000714780 + C #3 1 0.0001728604 0.0000000000 -0.0000855335 + C #3 2 -0.0001728604 0.0000000000 -0.0000855335 + O #4 1 0.0000000000 0.0001500012 -0.0000901245 + O #4 2 0.0000000000 -0.0001500012 -0.0000901245 + O #5 1 -0.0000799834 0.0000000000 0.0000431217 + O #5 2 0.0000799834 0.0000000000 0.0000431217 + + + Molecular gradient norm 0.634E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69486490 -1.76617072 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8062.80/ 407.31 seconds. +--executable xvdint finished with status 0 in 407.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 16. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8974116833212217E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000122116482585 + 0.000000000000000 -0.000125040104844 0.000071478001945 + 0.000000000000000 0.000125040104844 0.000071478001945 + 0.000172860421475 0.000000000000000 -0.000085533514785 + -0.000172860421475 0.000000000000000 -0.000085533514785 + 0.000000000000000 0.000150001212233 -0.000090124476624 + 0.000000000000000 -0.000150001212233 -0.000090124476624 + -0.000079983389817 0.000000000000000 0.000043121748144 + 0.000079983389817 0.000000000000000 0.000043121748144 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000006 + [RC1 ] 3.367283671614445 0.000143617930680 + [AC1 ] 1.126990489356702 -0.000036581561269 + [RC1 ] 3.367283671614445 0.000143617930680 + [AC1 ] 1.126990489356702 -0.000036581561269 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.452485771744850 0.000175160132561 + [AC2 ] 1.598459760420931 0.000278682877007 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.452485771744850 0.000175160132561 + [AC2 ] 1.598459760420931 0.000278682877007 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.538957882074761 -0.000174805328315 + [AO1 ] 1.076170374539704 0.000044958513525 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.538957882074761 -0.000174805328315 + [AO1 ] 1.076170374539704 0.000044958513525 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.618210591450072 -0.000080987070243 + [AO2 ] 1.594599518877958 -0.000231503155807 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.618210591450072 -0.000080987070243 + [AO2 ] 1.594599518877958 -0.000231503155807 + [D180 ] 3.141592653589793 0.000000000000000 + 15 -1 0 **** + Hessian from cycle 15 read. + BFGS update using last two gradients and previous step. + Optimization cycle 16. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.517778 -0.243283 0.141647 0.264039 -0.908508 + AC1 -0.243283 1.211136 -0.128159 0.024089 0.393780 + RC2 0.141647 -0.128159 1.406560 0.102312 -0.125659 + AC2 0.264039 0.024089 0.102312 1.640158 -0.339384 + RO1 -0.908508 0.393780 -0.125659 -0.339384 1.388710 + AO1 0.329349 -0.794877 0.085699 0.062680 -0.294272 + RO2 -0.133111 0.073339 -1.226238 -0.139669 0.103815 + AO2 -0.362596 0.052277 -0.094904 -1.136805 0.062291 + + AO1 RO2 AO2 + RC1 0.329349 -0.133111 -0.362596 + AC1 -0.794877 0.073339 0.052277 + RC2 0.085699 -1.226238 -0.094904 + AC2 0.062680 -0.139669 -1.136805 + RO1 -0.294272 0.103815 0.062291 + AO1 0.886685 -0.097525 -0.045168 + RO2 -0.097525 1.265751 0.091690 + AO2 -0.045168 0.091690 1.036949 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.272095 0.036113 0.020639 0.609882 0.478595 + AC1 -0.235824 -0.167339 -0.549086 0.047818 0.600805 + RC2 0.079634 -0.663714 0.156304 -0.009372 0.025821 + AC2 0.513328 0.004838 -0.213545 -0.261097 -0.183650 + RO1 0.303577 0.025712 -0.022600 0.673274 -0.368076 + AO1 -0.223437 -0.188598 -0.712320 0.156863 -0.457655 + RO2 0.088569 -0.702515 0.164473 0.001556 -0.029891 + AO2 0.671250 0.019900 -0.305098 -0.282120 0.172524 + + 6 7 8 + RC1 0.268017 0.193166 0.462686 + AC1 -0.433455 -0.011875 -0.252214 + RC2 -0.119183 -0.641183 0.320370 + AC2 -0.551542 0.319278 0.427590 + RO1 -0.331158 -0.169265 -0.423764 + AO1 0.342156 0.026958 0.235065 + RO2 0.133779 0.600375 -0.303865 + AO2 0.421008 -0.244263 -0.331171 + The eigenvalues of the Hessian matrix: + 0.04629 0.09994 0.25824 0.63265 1.38007 2.21186 + 2.38583 3.33884 + Gradients along Hessian eigenvectors: + -0.00003 -0.00009 0.00003 -0.00005 0.00001 -0.00022 + 0.00006 0.00062 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00081. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0001436179 0.0000689115 1.7818897729 1.7819586844 + AC1 -0.0000365816 -0.0096844615 64.5717985915 64.5621141300 + RC2 0.0001751601 -0.0002340400 1.8269767824 1.8267427424 + AC2 0.0002786829 0.0079435297 91.5849979936 91.5929415234 + RO1 -0.0001748053 0.0001211926 2.9310902689 2.9312114616 + AO1 0.0000449585 -0.0093760598 61.6600204981 61.6506444384 + RO2 -0.0000809871 -0.0002043758 2.9730289964 2.9728246206 + AO2 -0.0002315032 0.0230380440 91.3638224453 91.3868604893 +-------------------------------------------------------------------------- + Minimum force: 0.000036582 / RMS force: 0.000166973 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264389118 0.0403443956 0.0510376847 + Rotational constants (in MHz): + 792.6187475700 1209.4947208230 1530.0715086258 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.66821429 + X 0 -0.00000000 0.00000000 1.69394387 + C 6 -0.00000000 -3.04094807 0.77819894 + C 6 0.00000000 3.04094807 0.77819894 + C 6 3.45070945 -0.00000000 -0.76417589 + C 6 -3.45070945 0.00000000 -0.76417589 + O 8 -0.00000000 -4.87486468 1.96204918 + O 8 0.00000000 4.87486468 1.96204918 + O 8 5.61617873 -0.00000000 -0.80418203 + O 8 -5.61617873 0.00000000 -0.80418203 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78196 1.68058 0.00000 + C [ 4] 1.78196 1.68058 3.21840 0.00000 + C [ 5] 1.82674 2.24197 2.56712 2.56712 0.00000 + C [ 6] 1.82674 2.24197 2.56712 2.56712 3.65207 + O [ 7] 2.93121 2.58357 1.15510 4.23545 3.47424 + O [ 8] 2.93121 2.58357 4.23545 1.15510 3.47424 + O [ 9] 2.97282 3.25270 3.48184 3.48184 1.14611 + O [10] 2.97282 3.25270 3.48184 3.48184 4.79804 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47424 0.00000 + O [ 8] 3.47424 5.15933 0.00000 + O [ 9] 4.79804 4.19881 4.19881 0.00000 + O [10] 1.14611 4.19881 4.19881 5.94391 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510376847 0.0403443956 0.0264389118 + Rotational constants (in MHz): + 1530.0715086258 1209.4947208230 792.6187475700 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.56/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.668214285296901 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 586.8415751921 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.56/ 0.12 SECONDS. + @TWOEL-I, 24934996 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489755 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52975024 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82603002 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263002777. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3523.73/ 150.45 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3526.03/ 150.60 seconds. +--executable xvmol finished with status 0 in 150.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.75/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.016 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.328805370507780 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 1 -1713.328910737948263 0.7822438515D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 2 -1713.328910789492511 0.4787730207D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 3 -1713.328910863853253 0.1852985215D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 4 -1713.328910889086728 0.2794174897D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 5 -1713.328910891584201 0.6661284341D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 6 -1713.328910892515523 0.2261046671D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 7 -1713.328910892655131 0.8722271750D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.328910892717886 0.4196391276D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 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-1713.328910892996646 0.1885597456D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has not converged!!! + + 500 -1713.328910892976182 0.1926774296D-08 + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + 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B1 (2) + 191 231 3.3689852425 91.6747491031 B2 B2 (3) + 192 289 3.3720765478 91.7588677950 A2 A2 (4) + 193 69 3.3782133866 91.9258596710 A1 A1 (1) + 194 70 3.4443488923 93.7254982714 A1 A1 (1) + 195 232 3.4549016464 94.0126533094 B2 B2 (3) + 196 290 3.5154310131 95.6597411138 A2 A2 (4) + 197 71 3.5515912276 96.6437105750 A1 A1 (1) + 198 157 3.5620256379 96.9276453122 B1 B1 (2) + 199 233 3.6107300737 98.2529603893 B2 B2 (3) + 200 72 3.6138331950 98.3374006123 A1 A1 (1) + 201 158 3.7367079268 101.6809920495 B1 B1 (2) + 202 234 3.7499451301 102.0411946643 B2 B2 (3) + 203 73 3.7945766134 103.2556790669 A1 A1 (1) + 204 159 3.8420934924 104.5486790791 B1 B1 (2) + 205 291 3.8785458327 105.5405976871 A2 A2 (4) + 206 235 3.8915084110 105.8933273773 B2 B2 (3) + 207 74 3.8988500320 106.0931030409 A1 A1 (1) + 208 160 3.9568677404 107.6718451463 B1 B1 (2) + 209 75 3.9811102109 108.3315163076 A1 A1 (1) + 210 76 4.0568280630 110.3919038095 A1 A1 (1) + 211 236 4.0756754863 110.9047682714 B2 B2 (3) + 212 237 4.0883763498 111.2503763371 B2 B2 (3) + 213 292 4.1050965662 111.7053565567 A2 A2 (4) + 214 161 4.1082309408 111.7906472257 B1 B1 (2) + 215 77 4.1158525352 111.9980413536 A1 A1 (1) + 216 162 4.5740492635 124.4662081986 B1 B1 (2) + 217 78 4.6217215109 125.7634360024 A1 A1 (1) + 218 238 4.6325060071 126.0568970617 B2 B2 (3) + 219 79 4.6370184679 126.1796873619 A1 A1 (1) + 220 293 4.6489118311 126.5033222278 A2 A2 (4) + 221 163 4.6708823186 127.1011695882 B1 B1 (2) + 222 239 4.6736244756 127.1757874744 B2 B2 (3) + 223 294 4.6827402208 127.4238395108 A2 A2 (4) + 224 80 4.8484604252 131.9333155287 A1 A1 (1) + 225 164 4.8769991794 132.7098945110 B1 B1 (2) + 226 81 4.9264991444 134.0568570394 A1 A1 (1) + 227 240 4.9714253427 135.2793610438 B2 B2 (3) + 228 82 5.0448975052 137.2786402276 A1 A1 (1) + 229 241 5.1003405057 138.7873209717 B2 B2 (3) + 230 83 5.1562976826 140.3099931647 A1 A1 (1) + 231 165 5.3434745515 145.4033347081 B1 B1 (2) + 232 166 5.5013205451 149.6985425603 B1 B1 (2) + 233 295 5.5094664208 149.9202031060 A2 A2 (4) + 234 242 5.5096464151 149.9251009996 B2 B2 (3) + 235 84 5.5102683020 149.9420234019 A1 A1 (1) + 236 167 5.5150705977 150.0727005117 B1 B1 (2) + 237 243 5.5382558887 150.7036043549 B2 B2 (3) + 238 85 5.5386778951 150.7150877315 A1 A1 (1) + 239 296 5.5389278014 150.7218880279 A2 A2 (4) + 240 168 5.5463801403 150.9246764797 B1 B1 (2) + 241 86 5.6624910428 154.0842147645 A1 A1 (1) + 242 297 5.7682349260 156.9616521128 A2 A2 (4) + 243 244 5.8566459284 159.3674377954 B2 B2 (3) + 244 169 5.9040860219 160.6583483679 B1 B1 (2) + 245 298 5.9076624105 160.7556668493 A2 A2 (4) + 246 87 5.9205877346 161.1073828003 A1 A1 (1) + 247 299 5.9278842027 161.3059297894 A2 A2 (4) + 248 245 5.9326557039 161.4357689401 B2 B2 (3) + 249 88 5.9395981720 161.6246830994 A1 A1 (1) + 250 170 5.9440080488 161.7446819479 B1 B1 (2) + 251 246 6.0433918416 164.4490524385 B2 B2 (3) + 252 89 6.3643031280 173.1814924911 A1 A1 (1) + 253 300 6.7330763794 183.2163228219 A2 A2 (4) + 254 90 6.7421769511 183.4639619682 A1 A1 (1) + 255 171 6.7424938837 183.4725861419 B1 B1 (2) + 256 247 6.7444155832 183.5248782446 B2 B2 (3) + 257 301 6.7456002817 183.5571155284 A2 A2 (4) + 258 172 6.7617958852 183.9978203053 B1 B1 (2) + 259 302 6.7695554548 184.2089689295 A2 A2 (4) + 260 173 6.7729376473 184.3010030650 B1 B1 (2) + 261 248 6.7789915277 184.4657375246 B2 B2 (3) + 262 91 6.7823069981 184.5559560622 A1 A1 (1) + 263 92 6.8065799943 185.2164578666 A1 A1 (1) + 264 249 6.8152105809 185.4513080682 B2 B2 (3) + 265 93 6.8321223670 185.9115011647 A1 A1 (1) + 266 174 6.8348459882 185.9856146639 B1 B1 (2) + 267 250 6.8742257567 187.0571926430 B2 B2 (3) + 268 94 6.9604469840 189.4033915157 A1 A1 (1) + 269 175 6.9643071431 189.5084317856 B1 B1 (2) + 270 303 6.9947881395 190.3378618659 A2 A2 (4) + 271 251 7.0154782776 190.9008691455 B2 B2 (3) + 272 95 7.0807399812 192.6767303846 A1 A1 (1) + 273 96 7.2620678162 197.6109116234 A1 A1 (1) + 274 176 7.2674457251 197.7572519637 B1 B1 (2) + 275 304 7.2700882204 197.8291579184 A2 A2 (4) + 276 252 7.2725942707 197.8973510128 B2 B2 (3) + 277 305 7.3004842994 198.6562772760 A2 A2 (4) + 278 177 7.3008420682 198.6660126610 B1 B1 (2) + 279 97 7.3017796462 198.6915254547 A1 A1 (1) + 280 253 7.3132880440 199.0046848803 B2 B2 (3) + 281 98 7.4632798592 203.0861696690 A1 A1 (1) + 282 178 7.4943445003 203.9314815295 B1 B1 (2) + 283 254 7.5119375727 204.4102133671 B2 B2 (3) + 284 99 7.5361111096 205.0680087482 A1 A1 (1) + 285 100 7.9813410914 217.1833324848 A1 A1 (1) + 286 101 8.0308101652 218.5294544182 A1 A1 (1) + 287 255 8.0587938963 219.2909304547 B2 B2 (3) + 288 179 8.2482079807 224.4451497266 B1 B1 (2) + 289 256 9.0161593034 245.3421676006 B2 B2 (3) + 290 306 9.0194054271 245.4304991163 A2 A2 (4) + 291 102 9.0264740988 245.6228474526 A1 A1 (1) + 292 180 9.0799776238 247.0787523842 B1 B1 (2) + 293 181 9.1634706190 249.3507122872 B1 B1 (2) + 294 307 9.1645100836 249.3789975583 A2 A2 (4) + 295 103 9.2000697463 250.3466251737 A1 A1 (1) + 296 257 9.2922594595 252.8552348052 B2 B2 (3) + 297 104 9.4433430735 256.9664289507 A1 A1 (1) + 298 182 9.6087827137 261.4682704291 B1 B1 (2) + 299 308 9.6685538753 263.0947264257 A2 A2 (4) + 300 105 9.7683115540 265.8092708659 A1 A1 (1) + 301 258 9.8025472045 266.7408702788 B2 B2 (3) + 302 259 10.0613801495 273.7840727822 B2 B2 (3) + 303 106 10.1803954512 277.0226437853 A1 A1 (1) + 304 183 10.2829122789 279.8122684889 B1 B1 (2) + 305 107 14.5403599593 395.6633096268 A1 A1 (1) + 306 108 14.6051825063 397.4272208059 A1 A1 (1) + 307 260 14.6428072534 398.4510422245 B2 B2 (3) + 308 184 14.9908865359 407.9227610338 B1 B1 (2) + + + SCF failed to converge in 500 cycles. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2322.47/ 671.74 seconds. + @CHECKOUT-I, Total execution time (CPU/WALL): 2323.63/ 671.77 seconds. + + ERROR ERROR ERROR ERROR ERROR ERROR + Job has terminated with error flag + ERROR ERROR ERROR ERROR ERROR ERROR + +--executable xvscf finished with status 256 in 671.82 seconds (walltime). + This computation required 114357.67 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Sat 30 Aug 2025 06:30:57 AM PDT +Total of 114358 seconds elapsed for this process. diff --git a/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.err b/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.err new file mode 100644 index 0000000..bd7b3fa --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.err @@ -0,0 +1,17 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.out b/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.out new file mode 100644 index 0000000..45f991c --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.out @@ -0,0 +1,19882 @@ + --invoking executable-- +/opt/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 + + node005 + Mon 01 Sep 2025 02:37:02 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.25 +RC1 = 1.7819586844 +AC1 = 64.5621141300 +RC2 = 1.8267427424 +AC2 = 91.5929415234 +RO1 = 2.9312114616 +AO1 = 61.6506444384 +RO2 = 2.9728246206 +AO2 = 91.3868604893 +D90 = 90.0 +D180 = 180.0 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 18-10-10-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 500 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC ON [ 1] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 18, 10, 10, 3, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 9 *** + SCF_DAMPING IDAMP 500 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 10 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 11 unique internal coordinates. + Of these, 8 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + FE + X 1 RDX + C 1 RC1 2 AC1 + C 1 RC1 2 AC1 3 D180 + C 1 RC2 2 AC2 4 D90 + C 1 RC2 2 AC2 3 D90 + O 1 RO1 2 AO1 4 D180 + O 1 RO1 2 AO1 3 D180 + O 1 RO2 2 AO2 6 D180 + O 1 RO2 2 AO2 5 D180 + *Initial values for internal coordinates* + Name Value + RDX 1.2500000000 + RC1 1.7819586844 + AC1 64.5621141300 + D180 180.0000000000 + RC2 1.8267427424 + AC2 91.5929415234 + D90 90.0000000000 + RO1 2.9312114616 + AO1 61.6506444384 + RO2 2.9728246206 + AO2 91.3868604893 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264389010 0.0403443791 0.0510376638 + Rotational constants (in MHz): + 792.6184231379 1209.4942257580 1530.0708823364 +******************************************************************************** + The full molecular point group is C2v . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 586.841455089594092 a.u. + *There are 8 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 8 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.66821442 + X 0 0.00000000 0.00000000 1.69394373 + C 6 -0.00000000 -3.04094869 0.77819909 + C 6 0.00000000 3.04094869 0.77819909 + C 6 3.45071015 -0.00000000 -0.76417605 + C 6 -3.45071015 0.00000000 -0.76417605 + O 8 -0.00000000 -4.87486568 1.96204958 + O 8 0.00000000 4.87486568 1.96204958 + O 8 5.61617988 -0.00000000 -0.80418219 + O 8 -5.61617988 0.00000000 -0.80418219 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78196 1.68058 0.00000 + C [ 4] 1.78196 1.68058 3.21840 0.00000 + C [ 5] 1.82674 2.24197 2.56712 2.56712 0.00000 + C [ 6] 1.82674 2.24197 2.56712 2.56712 3.65207 + O [ 7] 2.93121 2.58357 1.15510 4.23546 3.47424 + O [ 8] 2.93121 2.58357 4.23546 1.15510 3.47424 + O [ 9] 2.97283 3.25270 3.48184 3.48184 1.14611 + O [10] 2.97283 3.25270 3.48184 3.48184 4.79804 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47424 0.00000 + O [ 8] 3.47424 5.15934 0.00000 + O [ 9] 4.79804 4.19881 4.19881 0.00000 + O [10] 1.14611 4.19881 4.19881 5.94391 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510376638 0.0403443791 0.0264389010 + Rotational constants (in MHz): + 1530.0708823364 1209.4942257580 792.6184231379 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.11/ 0.60 seconds. +--executable xjoda finished with status 0 in 0.64 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.668214422050818 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 586.8414550896 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 2.30/ 0.15 SECONDS. + @TWOEL-I, 24934997 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489748 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52975023 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82602993 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263002761. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3536.94/ 151.13 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3539.43/ 151.29 seconds. +--executable xvmol finished with status 0 in 151.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + 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-1713.328910820550618 0.6601553970D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 68 -1713.328910820516967 0.6180990830D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 69 -1713.328910820536521 0.2220934173D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 70 -1713.328910820534702 0.2011610434D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 71 -1713.328910820550163 0.2458677262D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 72 -1713.328910820521060 0.4567913603D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999943 + E(SCF)= -1713.328910820528336 0.7436211646D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080298022 -7110.5529844475 A1 A1 (1) + 2 2 -31.8798636562 -867.4951926895 A1 A1 (1) + 3 109 -27.3704396776 -744.7875278929 B1 B1 (2) + 4 185 -27.3589266364 -744.4742421161 B2 B2 (3) + 5 3 -27.3471994320 -744.1551286601 A1 A1 (1) + 6 110 -20.6762985469 -562.6306870523 E B1 (2) + 7 4 -20.6762981771 -562.6306769906 E A1 (1) + 8 186 -20.6424023823 -561.7083255216 E B2 (3) + 9 5 -20.6424022677 -561.7083224024 E A1 (1) + 10 111 -11.3931420736 -310.0231570943 E B1 (2) + 11 6 -11.3931409223 -310.0231257682 E A1 (1) + 12 187 -11.3714856698 -309.4338563873 E B2 (3) + 13 7 -11.3714849596 -309.4338370624 E A1 (1) + 14 8 -4.0810419199 -111.0507963534 A1 A1 (1) + 15 112 -2.6752148837 -72.7962978783 B1 B1 (2) + 16 188 -2.6680153524 -72.6003886702 B2 B2 (3) + 17 9 -2.6494488299 -72.0951679093 A1 A1 (1) + 18 10 -1.5225070772 -41.4295238058 A1 A1 (1) + 19 113 -1.5223932060 -41.4264252131 B1 B1 (2) + 20 11 -1.4876979571 -40.4823194943 A1 A1 (1) + 21 189 -1.4875633722 -40.4786572540 B2 B2 (3) + 22 12 -0.8444198528 -22.9778323662 A1 A1 (1) + 23 114 -0.8200899307 -22.3157815267 B1 B1 (2) + 24 13 -0.7964017811 -21.6711942067 A1 A1 (1) + 25 190 -0.7943533404 -21.6154533001 B2 B2 (3) + 26 14 -0.7115960342 -19.3635125135 A1 A1 (1) + 27 261 -0.6666272945 -18.1398508944 A2 A2 (4) + 28 191 -0.6622574536 -18.0209414787 B2 B2 (3) + 29 115 -0.6592114071 -17.9380543389 B1 B1 (2) + 30 15 -0.6502977223 -17.6955006464 A1 A1 (1) + 31 116 -0.6484509911 -17.6452485338 B1 B1 (2) + 32 192 -0.6289009501 -17.1132648730 B2 B2 (3) + 33 16 -0.6282217868 -17.0947838998 A1 A1 (1) + 34 262 -0.6195579202 -16.8590281047 A2 A2 (4) + 35 193 -0.6101935170 -16.6042097399 B2 B2 (3) + 36 17 -0.5987611166 -16.2931183084 A1 A1 (1) + 37 117 -0.5971935074 -16.2504614942 B1 B1 (2) + 38 118 -0.4305225138 -11.7151131850 B1 B1 (2) + 39 263 -0.4265010012 -11.6056822652 A2 A2 (4) + 40 18 -0.3524425493 -9.5904493343 A1 A1 (1) + 41 194 -0.3339022432 -9.0859419583 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082391333 0.2241982164 A1 A1 (1) + 43 20 0.0774867377 2.1085213284 A1 A1 (1) + 44 195 0.1017648121 2.7691613175 B2 B2 (3) + 45 119 0.1027899126 2.7970557225 B1 B1 (2) + 46 264 0.1178489001 3.2068316045 A2 A2 (4) + 47 21 0.1210298473 3.2933895782 A1 A1 (1) + 48 120 0.1288501377 3.5061904973 B1 B1 (2) + 49 196 0.1318170604 3.5869245700 B2 B2 (3) + 50 22 0.1576791937 4.2906689944 A1 A1 (1) + 51 121 0.1746581635 4.7526902518 B1 B1 (2) + 52 197 0.1790522661 4.8722598628 B2 B2 (3) + 53 265 0.2251925623 6.1278011527 A2 A2 (4) + 54 23 0.2614739457 7.1150677847 A1 A1 (1) + 55 24 0.2737729842 7.4497416380 A1 A1 (1) + 56 198 0.2842392341 7.7345427767 B2 B2 (3) + 57 25 0.3533353643 9.6147440663 A1 A1 (1) + 58 26 0.3884466397 10.5701704429 A1 A1 (1) + 59 122 0.3938023737 10.7159073743 B1 B1 (2) + 60 199 0.4218383237 11.4788043583 B2 B2 (3) + 61 266 0.4225902617 11.4992656309 A2 A2 (4) + 62 123 0.4267489210 11.6124285047 B1 B1 (2) + 63 27 0.4294614690 11.6862406888 A1 A1 (1) + 64 124 0.4556692493 12.3993906468 B1 B1 (2) + 65 28 0.4688360660 12.7576779425 A1 A1 (1) + 66 267 0.4706919151 12.8081781651 A2 A2 (4) + 67 200 0.4817361153 13.1087061301 B2 B2 (3) + 68 29 0.5158052758 14.0357751205 A1 A1 (1) + 69 201 0.5306353149 14.4393209997 B2 B2 (3) + 70 125 0.5458238289 14.8526214782 B1 B1 (2) + 71 30 0.5695393767 15.4979543401 A1 A1 (1) + 72 126 0.5791425605 15.7592702563 B1 B1 (2) + 73 31 0.6018118410 16.3761327406 A1 A1 (1) + 74 268 0.6156975619 16.7539824155 A2 A2 (4) + 75 32 0.6582062768 17.9107033534 A1 A1 (1) + 76 202 0.6600275084 17.9602615851 B2 B2 (3) + 77 203 0.6919826507 18.8298052132 B2 B2 (3) + 78 127 0.7196835212 19.5835842224 B1 B1 (2) + 79 33 0.7211006857 19.6221472275 A1 A1 (1) + 80 128 0.7483081296 20.3624994152 B1 B1 (2) + 81 204 0.7718265476 21.0024681053 B2 B2 (3) + 82 34 0.7723068443 21.0155376415 A1 A1 (1) + 83 35 0.7900061462 21.4971601317 A1 A1 (1) + 84 205 0.8232013499 22.4004475480 B2 B2 (3) + 85 129 0.8330376210 22.6681060920 B1 B1 (2) + 86 269 0.8414701901 22.8975679631 A2 A2 (4) + 87 36 0.8471238953 23.0514131014 A1 A1 (1) + 88 270 0.8709530299 23.6998368188 A2 A2 (4) + 89 206 0.8848371485 24.0776428932 B2 B2 (3) + 90 130 0.8864060179 24.1203340013 B1 B1 (2) + 91 271 0.8891253771 24.1943315268 A2 A2 (4) + 92 37 0.8923591847 24.2823279050 A1 A1 (1) + 93 38 0.8993544897 24.4726798305 A1 A1 (1) + 94 207 0.9102772924 24.7699044036 B2 B2 (3) + 95 131 0.9405521612 25.5937254652 B1 B1 (2) + 96 208 0.9476445102 25.7867180931 B2 B2 (3) + 97 39 0.9755333917 26.5456131412 A1 A1 (1) + 98 132 0.9771333489 26.5891501895 B1 B1 (2) + 99 272 1.0076751062 27.4202336572 A2 A2 (4) + 100 133 1.0828576410 29.4660544367 B1 B1 (2) + 101 209 1.0962075477 29.8293238671 B2 B2 (3) + 102 40 1.0965549731 29.8387777919 A1 A1 (1) + 103 41 1.1186631440 30.4403717074 A1 A1 (1) + 104 273 1.1386191503 30.9834022462 A2 A2 (4) + 105 42 1.1570442956 31.4847759381 A1 A1 (1) + 106 210 1.1757961933 31.9950410170 B2 B2 (3) + 107 134 1.1965173025 32.5588910625 B1 B1 (2) + 108 211 1.2751687965 34.6991070210 B2 B2 (3) + 109 135 1.2823310216 34.8940010737 B1 B1 (2) + 110 43 1.3027990871 35.4509654536 A1 A1 (1) + 111 44 1.3455861772 36.6152613653 A1 A1 (1) + 112 212 1.4376396438 39.1201635393 B2 B2 (3) + 113 45 1.4531984147 39.5435392199 A1 A1 (1) + 114 274 1.4645179338 39.8515589938 A2 A2 (4) + 115 136 1.4823534341 40.3368876288 B1 B1 (2) + 116 46 1.5074665807 41.0202510905 A1 A1 (1) + 117 213 1.5076537233 41.0253434999 B2 B2 (3) + 118 137 1.5183714835 41.3169885825 B1 B1 (2) + 119 47 1.6680187107 45.3890966550 A1 A1 (1) + 120 138 1.7007319523 46.2792692144 B1 B1 (2) + 121 275 1.7556313454 47.7731576487 A2 A2 (4) + 122 214 1.7647755910 48.0219852204 B2 B2 (3) + 123 48 1.7983479631 48.9355359109 A1 A1 (1) + 124 276 1.8121886026 49.3121588579 A2 A2 (4) + 125 139 1.8167045934 49.4350452161 B1 B1 (2) + 126 49 1.8391256498 50.0451531788 A1 A1 (1) + 127 140 1.8612541173 50.6472993906 B1 B1 (2) + 128 277 1.8693147719 50.8666409534 A2 A2 (4) + 129 215 1.8722462412 50.9464102898 B2 B2 (3) + 130 216 1.9069513063 51.8907831221 B2 B2 (3) + 131 50 1.9167576585 52.1576275294 A1 A1 (1) + 132 51 2.0173541222 54.8949964722 A1 A1 (1) + 133 217 2.1575817696 58.7107847499 B2 B2 (3) + 134 141 2.1924520673 59.6596537889 B1 B1 (2) + 135 52 2.1988866259 59.8347470299 A1 A1 (1) + 136 218 2.2336917644 60.7818429975 B2 B2 (3) + 137 278 2.2626380495 61.5695114608 A2 A2 (4) + 138 142 2.2707612587 61.7905552208 B1 B1 (2) + 139 53 2.2798001432 62.0365157726 A1 A1 (1) + 140 279 2.3038302813 62.6904090742 A2 A2 (4) + 141 143 2.3259693921 63.2928449040 B1 B1 (2) + 142 54 2.3323453765 63.4663442625 A1 A1 (1) + 143 219 2.3376317559 63.6101939591 B2 B2 (3) + 144 144 2.3743564571 64.6095238812 B1 B1 (2) + 145 280 2.3961566311 65.2027367755 A2 A2 (4) + 146 55 2.3992675000 65.2873878210 A1 A1 (1) + 147 220 2.4007252697 65.3270557528 B2 B2 (3) + 148 56 2.4394432104 66.3806244798 A1 A1 (1) + 149 221 2.4666771856 67.1216986209 B2 B2 (3) + 150 145 2.4732061091 67.2993596608 B1 B1 (2) + 151 57 2.4966216888 67.9365299775 A1 A1 (1) + 152 281 2.5011182051 68.0588864088 A2 A2 (4) + 153 146 2.5094982941 68.2869202227 B1 B1 (2) + 154 58 2.5287733362 68.8114207819 A1 A1 (1) + 155 222 2.5292874816 68.8254113908 B2 B2 (3) + 156 59 2.6587506031 72.3482820265 A1 A1 (1) + 157 147 2.6759039301 72.8150477835 B1 B1 (2) + 158 282 2.7200001423 74.0149667189 A2 A2 (4) + 159 60 2.7413962657 74.5971848377 A1 A1 (1) + 160 223 2.7823777604 75.7123480009 B2 B2 (3) + 161 148 2.7932831165 76.0090978275 B1 B1 (2) + 162 61 2.8241099464 76.8479385139 A1 A1 (1) + 163 224 2.8291348585 76.9846733261 B2 B2 (3) + 164 283 2.8812520969 78.4028554810 A2 A2 (4) + 165 225 2.8847517884 78.4980869271 B2 B2 (3) + 166 62 2.8999943500 78.9128581161 A1 A1 (1) + 167 149 2.9109870697 79.2119852250 B1 B1 (2) + 168 63 2.9177685966 79.3965199548 A1 A1 (1) + 169 226 2.9298854806 79.7262371310 B2 B2 (3) + 170 284 2.9354727756 79.8782751560 A2 A2 (4) + 171 150 2.9425802472 80.0716792915 B1 B1 (2) + 172 227 3.0053091099 81.7786184263 B2 B2 (3) + 173 228 3.0943681802 84.2020389320 B2 B2 (3) + 174 64 3.1258504190 85.0587142015 A1 A1 (1) + 175 285 3.1299237829 85.1695560681 A2 A2 (4) + 176 151 3.1345987735 85.2967690320 B1 B1 (2) + 177 152 3.1379451419 85.3878283445 B1 B1 (2) + 178 65 3.1545392487 85.8393769465 A1 A1 (1) + 179 229 3.1721212105 86.3178064510 B2 B2 (3) + 180 153 3.1962628340 86.9747334235 B1 B1 (2) + 181 286 3.1974775467 87.0077874350 A2 A2 (4) + 182 66 3.2223940825 87.6858008457 A1 A1 (1) + 183 230 3.2503491259 88.4464962475 B2 B2 (3) + 184 154 3.2798453723 89.2491299188 B1 B1 (2) + 185 287 3.2816244453 89.2975409560 A2 A2 (4) + 186 67 3.2984508063 89.7554095156 A1 A1 (1) + 187 288 3.3254071969 90.4889301957 A2 A2 (4) + 188 68 3.3351512375 90.7540790216 A1 A1 (1) + 189 155 3.3575115426 91.3625338568 B1 B1 (2) + 190 156 3.3684880308 91.6612192857 B1 B1 (2) + 191 231 3.3689850033 91.6747425924 B2 B2 (3) + 192 289 3.3720763572 91.7588626086 A2 A2 (4) + 193 69 3.3782129293 91.9258472269 A1 A1 (1) + 194 70 3.4443482577 93.7254810022 A1 A1 (1) + 195 232 3.4549011785 94.0126405785 B2 B2 (3) + 196 290 3.5154305961 95.6597297668 A2 A2 (4) + 197 71 3.5515909143 96.6437020480 A1 A1 (1) + 198 157 3.5620252856 96.9276357266 B1 B1 (2) + 199 233 3.6107296326 98.2529483877 B2 B2 (3) + 200 72 3.6138328862 98.3373922107 A1 A1 (1) + 201 158 3.7367077499 101.6809872355 B1 B1 (2) + 202 234 3.7499450542 102.0411925995 B2 B2 (3) + 203 73 3.7945763957 103.2556731442 A1 A1 (1) + 204 159 3.8420930924 104.5486681945 B1 B1 (2) + 205 291 3.8785451816 105.5405799711 A2 A2 (4) + 206 235 3.8915077727 105.8933100060 B2 B2 (3) + 207 74 3.8988494203 106.0930863959 A1 A1 (1) + 208 160 3.9568671587 107.6718293176 B1 B1 (2) + 209 75 3.9811094662 108.3314960414 A1 A1 (1) + 210 76 4.0568273745 110.3918850759 A1 A1 (1) + 211 236 4.0756747064 110.9047470499 B2 B2 (3) + 212 237 4.0883756981 111.2503586047 B2 B2 (3) + 213 292 4.1050957813 111.7053351983 A2 A2 (4) + 214 161 4.1082302071 111.7906272597 B1 B1 (2) + 215 77 4.1158516822 111.9980181417 A1 A1 (1) + 216 162 4.5740490736 124.4662030322 B1 B1 (2) + 217 78 4.6217210620 125.7634237863 A1 A1 (1) + 218 238 4.6325055206 126.0568838224 B2 B2 (3) + 219 79 4.6370181092 126.1796776009 A1 A1 (1) + 220 293 4.6489115226 126.5033138342 A2 A2 (4) + 221 163 4.6708818793 127.1011576333 B1 B1 (2) + 222 239 4.6736239725 127.1757737826 B2 B2 (3) + 223 294 4.6827397952 127.4238279302 A2 A2 (4) + 224 80 4.8484596238 131.9332937239 A1 A1 (1) + 225 164 4.8769988359 132.7098851652 B1 B1 (2) + 226 81 4.9264986773 134.0568443266 A1 A1 (1) + 227 240 4.9714243339 135.2793335950 B2 B2 (3) + 228 82 5.0448970412 137.2786276004 A1 A1 (1) + 229 241 5.1003398120 138.7873020954 B2 B2 (3) + 230 83 5.1562970414 140.3099757185 A1 A1 (1) + 231 165 5.3434728540 145.4032885170 B1 B1 (2) + 232 166 5.5013202840 149.6985354546 B1 B1 (2) + 233 295 5.5094663890 149.9202022414 A2 A2 (4) + 234 242 5.5096463828 149.9251001215 B2 B2 (3) + 235 84 5.5102682675 149.9420224642 A1 A1 (1) + 236 167 5.5150704354 150.0726960969 B1 B1 (2) + 237 243 5.5382558668 150.7036037584 B2 B2 (3) + 238 85 5.5386778694 150.7150870326 A1 A1 (1) + 239 296 5.5389277779 150.7218873884 A2 A2 (4) + 240 168 5.5463800101 150.9246729359 B1 B1 (2) + 241 86 5.6624900862 154.0841887333 A1 A1 (1) + 242 297 5.7682345498 156.9616418745 A2 A2 (4) + 243 244 5.8566454050 159.3674235529 B2 B2 (3) + 244 169 5.9040856419 160.6583380288 B1 B1 (2) + 245 298 5.9076620249 160.7556563570 A2 A2 (4) + 246 87 5.9205873420 161.1073721166 A1 A1 (1) + 247 299 5.9278838030 161.3059189145 A2 A2 (4) + 248 245 5.9326552842 161.4357575182 B2 B2 (3) + 249 88 5.9395976866 161.6246698925 A1 A1 (1) + 250 170 5.9440076635 161.7446714652 B1 B1 (2) + 251 246 6.0433910810 164.4490317411 B2 B2 (3) + 252 89 6.3643024056 173.1814728335 A1 A1 (1) + 253 300 6.7330754546 183.2162976563 A2 A2 (4) + 254 90 6.7421768722 183.4639598196 A1 A1 (1) + 255 171 6.7424938158 183.4725842927 B1 B1 (2) + 256 247 6.7444155018 183.5248760280 B2 B2 (3) + 257 301 6.7456002097 183.5571135696 A2 A2 (4) + 258 172 6.7617950173 183.9977966884 B1 B1 (2) + 259 302 6.7695553873 184.2089670917 A2 A2 (4) + 260 173 6.7729375631 184.3010007735 B1 B1 (2) + 261 248 6.7789914296 184.4657348564 B2 B2 (3) + 262 91 6.7823067427 184.5559491108 A1 A1 (1) + 263 92 6.8065792414 185.2164373800 A1 A1 (1) + 264 249 6.8152095671 185.4512804811 B2 B2 (3) + 265 93 6.8321213521 185.9114735462 A1 A1 (1) + 266 174 6.8348450371 185.9855887834 B1 B1 (2) + 267 250 6.8742247322 187.0571647666 B2 B2 (3) + 268 94 6.9604459116 189.4033623364 A1 A1 (1) + 269 175 6.9643060890 189.5084031024 B1 B1 (2) + 270 303 6.9947872549 190.3378377947 A2 A2 (4) + 271 251 7.0154776250 190.9008513877 B2 B2 (3) + 272 95 7.0807391156 192.6767068298 A1 A1 (1) + 273 96 7.2620677011 197.6109084927 A1 A1 (1) + 274 176 7.2674456531 197.7572500043 B1 B1 (2) + 275 304 7.2700881610 197.8291563015 A2 A2 (4) + 276 252 7.2725941419 197.8973475067 B2 B2 (3) + 277 305 7.3004841857 198.6562741827 A2 A2 (4) + 278 177 7.3008419778 198.6660102004 B1 B1 (2) + 279 97 7.3017795465 198.6915227418 A1 A1 (1) + 280 253 7.3132879136 199.0046813307 B2 B2 (3) + 281 98 7.4632796911 203.0861650965 A1 A1 (1) + 282 178 7.4943442658 203.9314751483 B1 B1 (2) + 283 254 7.5119373294 204.4102067482 B2 B2 (3) + 284 99 7.5361107826 205.0679998504 A1 A1 (1) + 285 100 7.9813400481 217.1833040955 A1 A1 (1) + 286 101 8.0308099975 218.5294498543 A1 A1 (1) + 287 255 8.0587923116 219.2908873329 B2 B2 (3) + 288 179 8.2482073528 224.4451326402 B1 B1 (2) + 289 256 9.0161592357 245.3421657572 B2 B2 (3) + 290 306 9.0194053574 245.4304972211 A2 A2 (4) + 291 102 9.0264740083 245.6228449908 A1 A1 (1) + 292 180 9.0799774266 247.0787470193 B1 B1 (2) + 293 181 9.1634701377 249.3506991907 B1 B1 (2) + 294 307 9.1645095505 249.3789830515 A2 A2 (4) + 295 103 9.2000692790 250.3466124569 A1 A1 (1) + 296 257 9.2922588856 252.8552191876 B2 B2 (3) + 297 104 9.4433424549 256.9664121172 A1 A1 (1) + 298 182 9.6087823470 261.4682604511 B1 B1 (2) + 299 308 9.6685534441 263.0947146912 A2 A2 (4) + 300 105 9.7683110139 265.8092561697 A1 A1 (1) + 301 258 9.8025466747 266.7408558629 B2 B2 (3) + 302 259 10.0613793847 273.7840519695 B2 B2 (3) + 303 106 10.1803949480 277.0226300925 A1 A1 (1) + 304 183 10.2829115102 279.8122475729 B1 B1 (2) + 305 107 14.5403538025 395.6631420908 A1 A1 (1) + 306 108 14.6051756550 397.4270343730 A1 A1 (1) + 307 260 14.6428004565 398.4508572722 B2 B2 (3) + 308 184 14.9908797097 407.9225752849 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 352.34/ 102.84 seconds. +--executable xvscf finished with status 0 in 102.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934997 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52975023 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489748 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602993 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225071 1 147 3.1345988 2 + 2 -1.4876980 1 148 3.1379451 2 + 3 -0.8444199 1 149 3.1962628 2 + 4 -0.7964018 1 150 3.2798454 2 + 5 -0.7115960 1 151 3.3575115 2 + 6 -0.6502977 1 152 3.3684880 2 + 7 -0.6282218 1 153 3.5620253 2 + 8 -0.5987611 1 154 3.7367077 2 + 9 -0.3524425 1 155 3.8420931 2 + 10 -1.5223932 2 156 3.9568672 2 + 11 -0.8200899 2 157 4.1082302 2 + 12 -0.6592114 2 158 4.5740491 2 + 13 -0.6484510 2 159 4.6708819 2 + 14 -0.5971935 2 160 4.8769988 2 + 15 -0.4305225 2 161 5.3434729 2 + 16 -1.4875634 3 162 5.5013203 2 + 17 -0.7943533 3 163 5.5150704 2 + 18 -0.6622575 3 164 5.5463800 2 + 19 -0.6289010 3 165 5.9040856 2 + 20 -0.6101935 3 166 5.9440077 2 + 21 -0.3339022 3 167 6.7424938 2 + 22 -0.6666273 4 168 6.7617950 2 + 23 -0.6195579 4 169 6.7729376 2 + 24 -0.4265010 4 170 6.8348450 2 + 25 0.0082391 1 171 6.9643061 2 + 26 0.0774867 1 172 7.2674457 2 + 27 0.1210298 1 173 7.3008420 2 + 28 0.1576792 1 174 7.4943443 2 + 29 0.2614739 1 175 8.2482074 2 + 30 0.2737730 1 176 9.0799774 2 + 31 0.3533354 1 177 9.1634701 2 + 32 0.3884466 1 178 9.6087823 2 + 33 0.4294615 1 179 10.2829115 2 + 34 0.4688361 1 180 14.9908797 2 + 35 0.5158053 1 181 0.1017648 3 + 36 0.5695394 1 182 0.1318171 3 + 37 0.6018118 1 183 0.1790523 3 + 38 0.6582063 1 184 0.2842392 3 + 39 0.7211007 1 185 0.4218383 3 + 40 0.7723068 1 186 0.4817361 3 + 41 0.7900061 1 187 0.5306353 3 + 42 0.8471239 1 188 0.6600275 3 + 43 0.8923592 1 189 0.6919827 3 + 44 0.8993545 1 190 0.7718265 3 + 45 0.9755334 1 191 0.8232013 3 + 46 1.0965550 1 192 0.8848371 3 + 47 1.1186631 1 193 0.9102773 3 + 48 1.1570443 1 194 0.9476445 3 + 49 1.3027991 1 195 1.0962075 3 + 50 1.3455862 1 196 1.1757962 3 + 51 1.4531984 1 197 1.2751688 3 + 52 1.5074666 1 198 1.4376396 3 + 53 1.6680187 1 199 1.5076537 3 + 54 1.7983480 1 200 1.7647756 3 + 55 1.8391256 1 201 1.8722462 3 + 56 1.9167577 1 202 1.9069513 3 + 57 2.0173541 1 203 2.1575818 3 + 58 2.1988866 1 204 2.2336918 3 + 59 2.2798001 1 205 2.3376318 3 + 60 2.3323454 1 206 2.4007253 3 + 61 2.3992675 1 207 2.4666772 3 + 62 2.4394432 1 208 2.5292875 3 + 63 2.4966217 1 209 2.7823778 3 + 64 2.5287733 1 210 2.8291349 3 + 65 2.6587506 1 211 2.8847518 3 + 66 2.7413963 1 212 2.9298855 3 + 67 2.8241099 1 213 3.0053091 3 + 68 2.8999944 1 214 3.0943682 3 + 69 2.9177686 1 215 3.1721212 3 + 70 3.1258504 1 216 3.2503491 3 + 71 3.1545392 1 217 3.3689850 3 + 72 3.2223941 1 218 3.4549012 3 + 73 3.2984508 1 219 3.6107296 3 + 74 3.3351512 1 220 3.7499451 3 + 75 3.3782129 1 221 3.8915078 3 + 76 3.4443483 1 222 4.0756747 3 + 77 3.5515909 1 223 4.0883757 3 + 78 3.6138329 1 224 4.6325055 3 + 79 3.7945764 1 225 4.6736240 3 + 80 3.8988494 1 226 4.9714243 3 + 81 3.9811095 1 227 5.1003398 3 + 82 4.0568274 1 228 5.5096464 3 + 83 4.1158517 1 229 5.5382559 3 + 84 4.6217211 1 230 5.8566454 3 + 85 4.6370181 1 231 5.9326553 3 + 86 4.8484596 1 232 6.0433911 3 + 87 4.9264987 1 233 6.7444155 3 + 88 5.0448970 1 234 6.7789914 3 + 89 5.1562970 1 235 6.8152096 3 + 90 5.5102683 1 236 6.8742247 3 + 91 5.5386779 1 237 7.0154776 3 + 92 5.6624901 1 238 7.2725941 3 + 93 5.9205873 1 239 7.3132879 3 + 94 5.9395977 1 240 7.5119373 3 + 95 6.3643024 1 241 8.0587923 3 + 96 6.7421769 1 242 9.0161592 3 + 97 6.7823067 1 243 9.2922589 3 + 98 6.8065792 1 244 9.8025467 3 + 99 6.8321214 1 245 10.0613794 3 + 100 6.9604459 1 246 14.6428005 3 + 101 7.0807391 1 247 0.1178489 4 + 102 7.2620677 1 248 0.2251926 4 + 103 7.3017795 1 249 0.4225903 4 + 104 7.4632797 1 250 0.4706919 4 + 105 7.5361108 1 251 0.6156976 4 + 106 7.9813400 1 252 0.8414702 4 + 107 8.0308100 1 253 0.8709530 4 + 108 9.0264740 1 254 0.8891254 4 + 109 9.2000693 1 255 1.0076751 4 + 110 9.4433425 1 256 1.1386192 4 + 111 9.7683110 1 257 1.4645179 4 + 112 10.1803949 1 258 1.7556313 4 + 113 14.5403538 1 259 1.8121886 4 + 114 14.6051757 1 260 1.8693148 4 + 115 0.1027899 2 261 2.2626380 4 + 116 0.1288501 2 262 2.3038303 4 + 117 0.1746582 2 263 2.3961566 4 + 118 0.3938024 2 264 2.5011182 4 + 119 0.4267489 2 265 2.7200001 4 + 120 0.4556692 2 266 2.8812521 4 + 121 0.5458238 2 267 2.9354728 4 + 122 0.5791426 2 268 3.1299238 4 + 123 0.7196835 2 269 3.1974775 4 + 124 0.7483081 2 270 3.2816244 4 + 125 0.8330376 2 271 3.3254072 4 + 126 0.8864060 2 272 3.3720764 4 + 127 0.9405522 2 273 3.5154306 4 + 128 0.9771333 2 274 3.8785452 4 + 129 1.0828576 2 275 4.1050958 4 + 130 1.1965173 2 276 4.6489115 4 + 131 1.2823310 2 277 4.6827398 4 + 132 1.4823534 2 278 5.5094664 4 + 133 1.5183715 2 279 5.5389278 4 + 134 1.7007320 2 280 5.7682345 4 + 135 1.8167046 2 281 5.9076620 4 + 136 1.8612541 2 282 5.9278838 4 + 137 2.1924521 2 283 6.7330755 4 + 138 2.2707613 2 284 6.7456002 4 + 139 2.3259694 2 285 6.7695554 4 + 140 2.3743565 2 286 6.9947873 4 + 141 2.4732061 2 287 7.2700882 4 + 142 2.5094983 2 288 7.3004842 4 + 143 2.6759039 2 289 9.0194054 4 + 144 2.7932831 2 290 9.1645096 4 + 145 2.9109871 2 291 9.6685534 4 + 146 2.9425802 2 +------------------------------------------------------------------------ + -1.5225070771596136 -1.4876979571095055 -0.84441985283847809 -0.79640178112870252 -0.71159603423580575 -0.65029772232878824 -0.62822178676046048 -0.59876111658597830 -0.35244254925584179 -1.5223932059652712 -0.82008993069664105 -0.65921140705065462 -0.64845099105826187 -0.59719350741114530 -0.43052251378772255 -1.4875633722463080 -0.79435334037805272 -0.66225745357431032 -0.62890095007110447 -0.61019351702270708 -0.33390224321534995 -0.66662729445813940 -0.61955792018819855 -0.42650100123839046 8.2391333463264597E-003 7.7486737714070303E-002 0.12102984731594263 0.15767919371566400 0.26147394567024429 0.27377298421535895 0.35333536428524942 0.38844663968527665 0.42946146900976256 0.46883606595516991 0.51580527583480063 0.56953937667332655 0.60181184101729257 0.65820627676672583 0.72110068565958318 0.77230684425579588 0.79000614616712594 0.84712389526634868 0.89235918468525222 0.89935448965310116 0.97553339170629749 1.0965549730883029 1.1186631440208274 1.1570442955899642 1.3027990871498136 1.3455861771930600 1.4531984147446351 1.5074665807139291 1.6680187106932995 1.7983479631130688 1.8391256498484099 1.9167576584673474 2.0173541221792322 2.1988866258791373 2.2798001432223645 2.3323453765476541 2.3992674999769128 2.4394432103660311 2.4966216887565933 2.5287733361587104 2.6587506031209398 2.7413962657134179 2.8241099463519337 2.8999943500148282 2.9177685966096245 3.1258504189664467 3.1545392486926707 3.2223940825323414 3.2984508062761453 3.3351512375378420 3.3782129293313936 3.4443482576551103 3.5515909142629845 3.6138328862284528 3.7945763957087002 3.8988494203464796 3.9811094661745248 4.0568273745272050 4.1158516821945277 4.6217210620144709 4.6370181091521365 4.8484596238448354 4.9264986772638384 5.0448970411559602 5.1562970414251588 5.5102682675139336 5.5386778693739558 5.6624900861628049 5.9205873420080728 5.9395976866260192 6.3643024056428965 6.7421768721841628 6.7823067426562602 6.8065792413903692 6.8321213520598425 6.9604459116336477 7.0807391155945272 7.2620677011472337 7.3017795464904216 7.4632796911206931 7.5361107826079357 7.9813400481318864 8.0308099974931704 9.0264740083291173 9.2000692789822427 9.4433424548775093 9.7683110138997460 10.180394947966239 14.540353802474225 14.605175655016662 0.10278991264102320 0.12885013767210302 0.17465816353273780 0.39380237368949428 0.42674892099393824 0.45566924931972519 0.54582382894170289 0.57914256047510271 0.71968352121238488 0.74830812957573878 0.83303762101263812 0.88640601790469009 0.94055216116498164 0.97713334888571424 1.0828576409939139 1.1965173024800386 1.2823310215725170 1.4823534340688929 1.5183714835494200 1.7007319522900444 1.8167045934214026 1.8612541172966106 2.1924520672814838 2.2707612587151265 2.3259693920603950 2.3743564570536142 2.4732061090574682 2.5094982941106472 2.6759039301005063 2.7932831164886922 2.9109870696597362 2.9425802471871196 3.1345987735413749 3.1379451419045350 3.1962628340119146 3.2798453723165473 3.3575115426424418 3.3684880308483778 3.5620252855856362 3.7367077498729175 3.8420930923508405 3.9568671586764532 4.1082302070558612 4.5740490736010360 4.6708818792840665 4.8769988359047671 5.3434728539734087 5.5013202840192541 5.5150704354433024 5.5463800100640510 5.9040856419216601 5.9440076635425898 6.7424938157583254 6.7617950173175920 6.7729375630891493 6.8348450370727374 6.9643060889871009 7.2674456530688234 7.3008419777888420 7.4943442658025061 8.2482073528152373 9.0799774266275097 9.1634701376758372 9.6087823469907114 10.282911510222602 14.990879709735200 0.10176481205717691 0.13181706042893410 0.17905226614666903 0.28423923411131236 0.42183832367367913 0.48173611526639176 0.53063531491389093 0.66002750838217028 0.69198265065840281 0.77182654761034941 0.82320134991633376 0.88483714845514216 0.91027729239400623 0.94764451017015106 1.0962075477226398 1.1757961933320749 1.2751687964882170 1.4376396438307693 1.5076537233287215 1.7647755909552667 1.8722462412462573 1.9069513063441259 2.1575817696176682 2.2336917643623386 2.3376317559457789 2.4007252697337655 2.4666771855805769 2.5292874816066284 2.7823777603646898 2.8291348585423020 2.8847517883676046 2.9298854806101193 3.0053091099463267 3.0943681801923599 3.1721212105300225 3.2503491258547439 3.3689850032540116 3.4549011785465278 3.6107296326479106 3.7499450542271537 3.8915077726637044 4.0756747064147456 4.0883756981176935 4.6325055205523933 4.6736239724794304 4.9714243339412629 5.1003398120297589 5.5096463828266842 5.5382558667851320 5.8566454049854206 5.9326552841930038 6.0433910809959333 6.7444155017861327 6.7789914296099099 6.8152095670760069 6.8742247322354348 7.0154776249898507 7.2725941418577857 7.3132879135702664 7.5119373294408218 8.0587923116368820 9.0161592356666347 9.2922588855804662 9.8025466747458498 10.061379384685969 14.642800456524695 0.11784890012194200 0.22519256234110441 0.42259026165216379 0.47069191510104508 0.61569756190640657 0.84147019012303015 0.87095302985542311 0.88912537709660122 1.0076751061922302 1.1386191503294214 1.4645179338370957 1.7556313453986880 1.8121886025791214 1.8693147718970053 2.2626380495145675 2.3038302813463942 2.3961566311085503 2.5011182051398722 2.7200001422543960 2.8812520969062105 2.9354727755573280 3.1299237828555575 3.1974775466561312 3.2816244453032750 3.3254071968916015 3.3720763571554713 3.5154305961071373 3.8785451816126861 4.1050957812849678 4.6489115226010140 4.6827397952211660 5.5094663890320472 5.5389277778636155 5.7682345497538376 5.9076620248932938 5.9278838030157237 6.7330754546000717 6.7456002097109202 6.7695553873134378 6.9947872549067585 7.2700881610262185 7.3004841857002312 9.0194053574329303 9.1645095504974705 9.6685534441139644 + @CHECKOUT-I, Total execution time (CPU/WALL): 595.53/ 127.49 seconds. +--executable xvtran finished with status 0 in 127.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328910820528 a.u. + E2(AA) = -0.322655073077 a.u. + E2(AB) = -1.498769698978 a.u. + E2(TOT) = -2.144079845132 a.u. + Total MP2 energy = -1715.472990665660 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09187 [ 21 21 183 183]-0.06674 [ 24 15 247 116] 0.06673 +[ 15 24 116 247] 0.06673 [ 24 21 247 183] 0.06657 [ 21 24 183 247] 0.06657 +[ 15 15 116 116]-0.06267 [ 15 21 116 183]-0.05378 [ 21 15 183 116]-0.05378 +[ 24 9 247 28] 0.04909 [ 9 24 28 247] 0.04909 [ 21 9 183 28]-0.04704 +[ 9 21 28 183]-0.04704 [ 9 9 28 28]-0.04269 [ 15 9 116 28]-0.04041 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237336733. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 42.23/ 31.66 seconds. +--executable xintprc finished with status 0 in 31.97 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144079845132 a.u. + The total correlation energy is -1.681670703774 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13249669E+00. + Largest element of DIIS residual : 0.13249669E+00. + The total correlation energy is -2.098150352043 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17000296E+00. + Largest element of DIIS residual : 0.37389666E-01. + The total correlation energy is -1.921385043996 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49647044E-01. + Largest element of DIIS residual : 0.15646799E-01. + The total correlation energy is -1.918354205907 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15843188E-01. + Largest element of DIIS residual : 0.79514876E-02. + The total correlation energy is -1.942299269813 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43046992E-02. + Largest element of DIIS residual : -0.37946601E-02. + The total correlation energy is -1.943379621522 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.31058870E-02. + Largest element of DIIS residual : 0.22038130E-02. + The total correlation energy is -1.942503295172 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26681138E-02. + Largest element of DIIS residual : -0.15426829E-02. + The total correlation energy is -1.943318989786 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74494397E-03. + Largest element of DIIS residual : 0.52654227E-03. + The total correlation energy is -1.943476205992 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72014139E-03. + Largest element of DIIS residual : 0.39026367E-03. + The total correlation energy is -1.943216237024 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34753300E-03. + Largest element of DIIS residual : -0.26445254E-03. + The total correlation energy is -1.943273039632 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20026063E-03. + Largest element of DIIS residual : -0.18200305E-03. + The total correlation energy is -1.943287394792 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15374235E-03. + Largest element of DIIS residual : -0.94680890E-04. + The total correlation energy is -1.943237731678 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10314235E-03. + Largest element of DIIS residual : -0.66052133E-04. + The total correlation energy is -1.943287796262 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.61419200E-04. + Largest element of DIIS residual : -0.29340601E-04. + The total correlation energy is -1.943275473469 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.29257510E-04. + Largest element of DIIS residual : -0.11473232E-04. + The total correlation energy is -1.943262306011 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.19240117E-04. + Largest element of DIIS residual : 0.78100060E-05. + The total correlation energy is -1.943273997505 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15760127E-04. + Largest element of DIIS residual : 0.67347787E-05. + The total correlation energy is -1.943273541731 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10533662E-04. + Largest element of DIIS residual : 0.54468454E-05. + The total correlation energy is -1.943272148013 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.95441167E-05. + Largest element of DIIS residual : 0.30494432E-05. + The total correlation energy is -1.943273421069 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.72970361E-05. + Largest element of DIIS residual : 0.52301200E-05. + The total correlation energy is -1.943272832734 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.30250822E-05. + Largest element of DIIS residual : 0.21129521E-05. + The total correlation energy is -1.943272319953 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.35784406E-05. + Largest element of DIIS residual : 0.16123529E-05. + The total correlation energy is -1.943273069871 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.21496817E-05. + Largest element of DIIS residual : 0.11586135E-05. + The total correlation energy is -1.943272573994 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.87133261E-06. + Largest element of DIIS residual : -0.72383693E-06. + The total correlation energy is -1.943272456799 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.97149225E-06. + Largest element of DIIS residual : 0.52178005E-06. + The total correlation energy is -1.943272632781 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.39988725E-06. + Largest element of DIIS residual : -0.25440712E-06. + The total correlation energy is -1.943272625482 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.29067930E-06. + Largest element of DIIS residual : -0.13863099E-06. + The total correlation energy is -1.943272570824 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29337803E-06. + Largest element of DIIS residual : -0.10656084E-06. + The total correlation energy is -1.943272710240 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.99543935E-07. + Largest element of DIIS residual : -0.48906388E-07. + Amplitude equations converged in 29iterations. + The total correlation energy is -1.943272670290 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11290 [ 8 32 ] 0.10428 [ 8 29 ]-0.08889 +[ 24 247 ]-0.06364 [ 21 183 ] 0.05940 [ 9 25 ]-0.05443 +[ 22 247 ]-0.05019 [ 8 30 ]-0.04906 [ 12 116 ]-0.04899 +[ 9 28 ] 0.04602 [ 9 29 ]-0.04161 [ 19 183 ]-0.04116 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03799 [ 8 25 ] 0.03700 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904761468. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06533 [ 15 15 116 116]-0.05001 [ 21 21 183 183]-0.04469 +[ 24 15 247 116] 0.04120 [ 15 24 116 247] 0.04120 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03207 [ 21 15 183 116]-0.03145 +[ 15 21 116 183]-0.03145 [ 9 9 28 28]-0.03135 [ 24 8 247 32]-0.02975 +[ 8 24 32 247]-0.02975 [ 21 9 183 28]-0.02927 [ 9 21 28 183]-0.02927 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900451076. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144079845132 -1715.472990665660 DIIS + 1 -1.681670703774 -1715.010581524303 DIIS + 2 -2.098150352043 -1715.427061172571 DIIS + 3 -1.921385043996 -1715.250295864524 DIIS + 4 -1.918354205907 -1715.247265026435 DIIS + 5 -1.942299269813 -1715.271210090341 DIIS + 6 -1.943379621522 -1715.272290442050 DIIS + 7 -1.942503295172 -1715.271414115701 DIIS + 8 -1.943318989786 -1715.272229810314 DIIS + 9 -1.943476205992 -1715.272387026520 DIIS + 10 -1.943216237024 -1715.272127057552 DIIS + 11 -1.943273039632 -1715.272183860161 DIIS + 12 -1.943287394792 -1715.272198215320 DIIS + 13 -1.943237731678 -1715.272148552206 DIIS + 14 -1.943287796262 -1715.272198616790 DIIS + 15 -1.943275473469 -1715.272186293997 DIIS + 16 -1.943262306011 -1715.272173126539 DIIS + 17 -1.943273997505 -1715.272184818033 DIIS + 18 -1.943273541731 -1715.272184362259 DIIS + 19 -1.943272148013 -1715.272182968541 DIIS + 20 -1.943273421069 -1715.272184241597 DIIS + 21 -1.943272832734 -1715.272183653262 DIIS + 22 -1.943272319953 -1715.272183140482 DIIS + 23 -1.943273069871 -1715.272183890399 DIIS + 24 -1.943272573994 -1715.272183394523 DIIS + 25 -1.943272456799 -1715.272183277328 DIIS + 26 -1.943272632781 -1715.272183453309 DIIS + 27 -1.943272625482 -1715.272183446010 DIIS + 28 -1.943272570824 -1715.272183391352 DIIS + 29 -1.943272670290 -1715.272183490819 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272183490819 + E(CCSD + T(CCSD)) = -1715.446575967114 + E(CCSD(T)) = -1715.409704695840 + @CHECKOUT-I, Total execution time (CPU/WALL): 156535.45/ 5116.39 seconds. +--executable xvcc finished with status 0 in 5116.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99265527E-01. + Largest element of DIIS residual : -0.99265527E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10675901E+00. + Largest element of DIIS residual : -0.11533177E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19433712E-01. + Largest element of DIIS residual : 0.11545338E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81604458E-02. + Largest element of DIIS residual : 0.51449513E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80626816E-02. + Largest element of DIIS residual : 0.64655894E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49838794E-02. + Largest element of DIIS residual : 0.33324667E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45556185E-02. + Largest element of DIIS residual : 0.26832286E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23799731E-02. + Largest element of DIIS residual : 0.12918665E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15214786E-02. + Largest element of DIIS residual : 0.65613883E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66404910E-03. + Largest element of DIIS residual : -0.28180446E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31418780E-03. + Largest element of DIIS residual : -0.21604813E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17413452E-03. + Largest element of DIIS residual : -0.15106435E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11801303E-03. + Largest element of DIIS residual : -0.10713200E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85637024E-04. + Largest element of DIIS residual : 0.72524372E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56203388E-04. + Largest element of DIIS residual : 0.60801873E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63132405E-04. + Largest element of DIIS residual : 0.64595526E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47289596E-04. + Largest element of DIIS residual : 0.35710085E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47356752E-04. + Largest element of DIIS residual : 0.34265110E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32389087E-04. + Largest element of DIIS residual : 0.18562282E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23132791E-04. + Largest element of DIIS residual : 0.98284148E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12048349E-04. + Largest element of DIIS residual : 0.50975488E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44803274E-05. + Largest element of DIIS residual : 0.27280800E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31466799E-05. + Largest element of DIIS residual : 0.19321306E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15126654E-05. + Largest element of DIIS residual : 0.14787287E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15429600E-05. + Largest element of DIIS residual : 0.11803934E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11030749E-05. + Largest element of DIIS residual : 0.11123522E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10745501E-05. + Largest element of DIIS residual : 0.86844376E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.82035133E-06. + Largest element of DIIS residual : 0.52790691E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.57074721E-06. + Largest element of DIIS residual : 0.34005727E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27802838E-06. + Largest element of DIIS residual : 0.10596738E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16663418E-06. + Largest element of DIIS residual : 0.90960983E-07. + Amplitude equations converged in 31 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8336.75/ 404.91 seconds. +--executable xlambda finished with status 0 in 405.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.021 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328910820528336 0.0000000000D+00 + + + calling reload -8972826587709 -8972826588017 -8972826479931 -8972826385067 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999943 + E(SCF)= -1713.328910820528336 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080298022 -7110.5529844475 A1 A1 (1) + 2 2 -31.8798636562 -867.4951926895 A1 A1 (1) + 3 109 -27.3704396776 -744.7875278929 B1 B1 (2) + 4 185 -27.3589266364 -744.4742421161 B2 B2 (3) + 5 3 -27.3471994320 -744.1551286601 A1 A1 (1) + 6 110 -20.6762985469 -562.6306870523 E B1 (2) + 7 4 -20.6762981771 -562.6306769906 E A1 (1) + 8 186 -20.6424023823 -561.7083255216 E B2 (3) + 9 5 -20.6424022677 -561.7083224024 E A1 (1) + 10 111 -11.3931420736 -310.0231570943 E B1 (2) + 11 6 -11.3931409223 -310.0231257682 E A1 (1) + 12 187 -11.3714856698 -309.4338563873 E B2 (3) + 13 7 -11.3714849596 -309.4338370624 E A1 (1) + 14 8 -4.0810419199 -111.0507963534 A1 A1 (1) + 15 112 -2.6752148837 -72.7962978783 B1 B1 (2) + 16 188 -2.6680153524 -72.6003886702 B2 B2 (3) + 17 9 -2.6494488299 -72.0951679093 A1 A1 (1) + 18 10 -1.5225070772 -41.4295238058 A1 A1 (1) + 19 113 -1.5223932060 -41.4264252131 B1 B1 (2) + 20 11 -1.4876979571 -40.4823194943 A1 A1 (1) + 21 189 -1.4875633722 -40.4786572540 B2 B2 (3) + 22 12 -0.8444198528 -22.9778323662 A1 A1 (1) + 23 114 -0.8200899307 -22.3157815267 B1 B1 (2) + 24 13 -0.7964017811 -21.6711942067 A1 A1 (1) + 25 190 -0.7943533404 -21.6154533001 B2 B2 (3) + 26 14 -0.7115960342 -19.3635125135 A1 A1 (1) + 27 261 -0.6666272945 -18.1398508944 A2 A2 (4) + 28 191 -0.6622574536 -18.0209414787 B2 B2 (3) + 29 115 -0.6592114071 -17.9380543389 B1 B1 (2) + 30 15 -0.6502977223 -17.6955006464 A1 A1 (1) + 31 116 -0.6484509911 -17.6452485338 B1 B1 (2) + 32 192 -0.6289009501 -17.1132648730 B2 B2 (3) + 33 16 -0.6282217868 -17.0947838998 A1 A1 (1) + 34 262 -0.6195579202 -16.8590281047 A2 A2 (4) + 35 193 -0.6101935170 -16.6042097399 B2 B2 (3) + 36 17 -0.5987611166 -16.2931183084 A1 A1 (1) + 37 117 -0.5971935074 -16.2504614942 B1 B1 (2) + 38 118 -0.4305225138 -11.7151131850 B1 B1 (2) + 39 263 -0.4265010012 -11.6056822652 A2 A2 (4) + 40 18 -0.3524425493 -9.5904493343 A1 A1 (1) + 41 194 -0.3339022432 -9.0859419583 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082391333 0.2241982164 A1 A1 (1) + 43 20 0.0774867377 2.1085213284 A1 A1 (1) + 44 195 0.1017648121 2.7691613175 B2 B2 (3) + 45 119 0.1027899126 2.7970557225 B1 B1 (2) + 46 264 0.1178489001 3.2068316045 A2 A2 (4) + 47 21 0.1210298473 3.2933895782 A1 A1 (1) + 48 120 0.1288501377 3.5061904973 B1 B1 (2) + 49 196 0.1318170604 3.5869245700 B2 B2 (3) + 50 22 0.1576791937 4.2906689944 A1 A1 (1) + 51 121 0.1746581635 4.7526902518 B1 B1 (2) + 52 197 0.1790522661 4.8722598628 B2 B2 (3) + 53 265 0.2251925623 6.1278011527 A2 A2 (4) + 54 23 0.2614739457 7.1150677847 A1 A1 (1) + 55 24 0.2737729842 7.4497416380 A1 A1 (1) + 56 198 0.2842392341 7.7345427767 B2 B2 (3) + 57 25 0.3533353643 9.6147440663 A1 A1 (1) + 58 26 0.3884466397 10.5701704429 A1 A1 (1) + 59 122 0.3938023737 10.7159073743 B1 B1 (2) + 60 199 0.4218383237 11.4788043583 B2 B2 (3) + 61 266 0.4225902617 11.4992656309 A2 A2 (4) + 62 123 0.4267489210 11.6124285047 B1 B1 (2) + 63 27 0.4294614690 11.6862406888 A1 A1 (1) + 64 124 0.4556692493 12.3993906468 B1 B1 (2) + 65 28 0.4688360660 12.7576779425 A1 A1 (1) + 66 267 0.4706919151 12.8081781651 A2 A2 (4) + 67 200 0.4817361153 13.1087061301 B2 B2 (3) + 68 29 0.5158052758 14.0357751205 A1 A1 (1) + 69 201 0.5306353149 14.4393209997 B2 B2 (3) + 70 125 0.5458238289 14.8526214782 B1 B1 (2) + 71 30 0.5695393767 15.4979543401 A1 A1 (1) + 72 126 0.5791425605 15.7592702563 B1 B1 (2) + 73 31 0.6018118410 16.3761327406 A1 A1 (1) + 74 268 0.6156975619 16.7539824155 A2 A2 (4) + 75 32 0.6582062768 17.9107033534 A1 A1 (1) + 76 202 0.6600275084 17.9602615851 B2 B2 (3) + 77 203 0.6919826507 18.8298052132 B2 B2 (3) + 78 127 0.7196835212 19.5835842224 B1 B1 (2) + 79 33 0.7211006857 19.6221472275 A1 A1 (1) + 80 128 0.7483081296 20.3624994152 B1 B1 (2) + 81 204 0.7718265476 21.0024681053 B2 B2 (3) + 82 34 0.7723068443 21.0155376415 A1 A1 (1) + 83 35 0.7900061462 21.4971601317 A1 A1 (1) + 84 205 0.8232013499 22.4004475480 B2 B2 (3) + 85 129 0.8330376210 22.6681060920 B1 B1 (2) + 86 269 0.8414701901 22.8975679631 A2 A2 (4) + 87 36 0.8471238953 23.0514131014 A1 A1 (1) + 88 270 0.8709530299 23.6998368188 A2 A2 (4) + 89 206 0.8848371485 24.0776428932 B2 B2 (3) + 90 130 0.8864060179 24.1203340013 B1 B1 (2) + 91 271 0.8891253771 24.1943315268 A2 A2 (4) + 92 37 0.8923591847 24.2823279050 A1 A1 (1) + 93 38 0.8993544897 24.4726798305 A1 A1 (1) + 94 207 0.9102772924 24.7699044036 B2 B2 (3) + 95 131 0.9405521612 25.5937254652 B1 B1 (2) + 96 208 0.9476445102 25.7867180931 B2 B2 (3) + 97 39 0.9755333917 26.5456131412 A1 A1 (1) + 98 132 0.9771333489 26.5891501895 B1 B1 (2) + 99 272 1.0076751062 27.4202336572 A2 A2 (4) + 100 133 1.0828576410 29.4660544367 B1 B1 (2) + 101 209 1.0962075477 29.8293238671 B2 B2 (3) + 102 40 1.0965549731 29.8387777919 A1 A1 (1) + 103 41 1.1186631440 30.4403717074 A1 A1 (1) + 104 273 1.1386191503 30.9834022462 A2 A2 (4) + 105 42 1.1570442956 31.4847759381 A1 A1 (1) + 106 210 1.1757961933 31.9950410170 B2 B2 (3) + 107 134 1.1965173025 32.5588910625 B1 B1 (2) + 108 211 1.2751687965 34.6991070210 B2 B2 (3) + 109 135 1.2823310216 34.8940010737 B1 B1 (2) + 110 43 1.3027990871 35.4509654536 A1 A1 (1) + 111 44 1.3455861772 36.6152613653 A1 A1 (1) + 112 212 1.4376396438 39.1201635393 B2 B2 (3) + 113 45 1.4531984147 39.5435392199 A1 A1 (1) + 114 274 1.4645179338 39.8515589938 A2 A2 (4) + 115 136 1.4823534341 40.3368876288 B1 B1 (2) + 116 46 1.5074665807 41.0202510905 A1 A1 (1) + 117 213 1.5076537233 41.0253434999 B2 B2 (3) + 118 137 1.5183714835 41.3169885825 B1 B1 (2) + 119 47 1.6680187107 45.3890966550 A1 A1 (1) + 120 138 1.7007319523 46.2792692144 B1 B1 (2) + 121 275 1.7556313454 47.7731576487 A2 A2 (4) + 122 214 1.7647755910 48.0219852204 B2 B2 (3) + 123 48 1.7983479631 48.9355359109 A1 A1 (1) + 124 276 1.8121886026 49.3121588579 A2 A2 (4) + 125 139 1.8167045934 49.4350452161 B1 B1 (2) + 126 49 1.8391256498 50.0451531788 A1 A1 (1) + 127 140 1.8612541173 50.6472993906 B1 B1 (2) + 128 277 1.8693147719 50.8666409534 A2 A2 (4) + 129 215 1.8722462412 50.9464102898 B2 B2 (3) + 130 216 1.9069513063 51.8907831221 B2 B2 (3) + 131 50 1.9167576585 52.1576275294 A1 A1 (1) + 132 51 2.0173541222 54.8949964722 A1 A1 (1) + 133 217 2.1575817696 58.7107847499 B2 B2 (3) + 134 141 2.1924520673 59.6596537889 B1 B1 (2) + 135 52 2.1988866259 59.8347470299 A1 A1 (1) + 136 218 2.2336917644 60.7818429975 B2 B2 (3) + 137 278 2.2626380495 61.5695114608 A2 A2 (4) + 138 142 2.2707612587 61.7905552208 B1 B1 (2) + 139 53 2.2798001432 62.0365157726 A1 A1 (1) + 140 279 2.3038302813 62.6904090742 A2 A2 (4) + 141 143 2.3259693921 63.2928449040 B1 B1 (2) + 142 54 2.3323453765 63.4663442625 A1 A1 (1) + 143 219 2.3376317559 63.6101939591 B2 B2 (3) + 144 144 2.3743564571 64.6095238812 B1 B1 (2) + 145 280 2.3961566311 65.2027367755 A2 A2 (4) + 146 55 2.3992675000 65.2873878210 A1 A1 (1) + 147 220 2.4007252697 65.3270557528 B2 B2 (3) + 148 56 2.4394432104 66.3806244798 A1 A1 (1) + 149 221 2.4666771856 67.1216986209 B2 B2 (3) + 150 145 2.4732061091 67.2993596608 B1 B1 (2) + 151 57 2.4966216888 67.9365299775 A1 A1 (1) + 152 281 2.5011182051 68.0588864088 A2 A2 (4) + 153 146 2.5094982941 68.2869202227 B1 B1 (2) + 154 58 2.5287733362 68.8114207819 A1 A1 (1) + 155 222 2.5292874816 68.8254113908 B2 B2 (3) + 156 59 2.6587506031 72.3482820265 A1 A1 (1) + 157 147 2.6759039301 72.8150477835 B1 B1 (2) + 158 282 2.7200001423 74.0149667189 A2 A2 (4) + 159 60 2.7413962657 74.5971848377 A1 A1 (1) + 160 223 2.7823777604 75.7123480009 B2 B2 (3) + 161 148 2.7932831165 76.0090978275 B1 B1 (2) + 162 61 2.8241099464 76.8479385139 A1 A1 (1) + 163 224 2.8291348585 76.9846733261 B2 B2 (3) + 164 283 2.8812520969 78.4028554810 A2 A2 (4) + 165 225 2.8847517884 78.4980869271 B2 B2 (3) + 166 62 2.8999943500 78.9128581161 A1 A1 (1) + 167 149 2.9109870697 79.2119852250 B1 B1 (2) + 168 63 2.9177685966 79.3965199548 A1 A1 (1) + 169 226 2.9298854806 79.7262371310 B2 B2 (3) + 170 284 2.9354727756 79.8782751560 A2 A2 (4) + 171 150 2.9425802472 80.0716792915 B1 B1 (2) + 172 227 3.0053091099 81.7786184263 B2 B2 (3) + 173 228 3.0943681802 84.2020389320 B2 B2 (3) + 174 64 3.1258504190 85.0587142015 A1 A1 (1) + 175 285 3.1299237829 85.1695560681 A2 A2 (4) + 176 151 3.1345987735 85.2967690320 B1 B1 (2) + 177 152 3.1379451419 85.3878283445 B1 B1 (2) + 178 65 3.1545392487 85.8393769465 A1 A1 (1) + 179 229 3.1721212105 86.3178064510 B2 B2 (3) + 180 153 3.1962628340 86.9747334235 B1 B1 (2) + 181 286 3.1974775467 87.0077874350 A2 A2 (4) + 182 66 3.2223940825 87.6858008457 A1 A1 (1) + 183 230 3.2503491259 88.4464962475 B2 B2 (3) + 184 154 3.2798453723 89.2491299188 B1 B1 (2) + 185 287 3.2816244453 89.2975409560 A2 A2 (4) + 186 67 3.2984508063 89.7554095156 A1 A1 (1) + 187 288 3.3254071969 90.4889301957 A2 A2 (4) + 188 68 3.3351512375 90.7540790216 A1 A1 (1) + 189 155 3.3575115426 91.3625338568 B1 B1 (2) + 190 156 3.3684880308 91.6612192857 B1 B1 (2) + 191 231 3.3689850033 91.6747425924 B2 B2 (3) + 192 289 3.3720763572 91.7588626086 A2 A2 (4) + 193 69 3.3782129293 91.9258472269 A1 A1 (1) + 194 70 3.4443482577 93.7254810022 A1 A1 (1) + 195 232 3.4549011785 94.0126405785 B2 B2 (3) + 196 290 3.5154305961 95.6597297668 A2 A2 (4) + 197 71 3.5515909143 96.6437020480 A1 A1 (1) + 198 157 3.5620252856 96.9276357266 B1 B1 (2) + 199 233 3.6107296326 98.2529483877 B2 B2 (3) + 200 72 3.6138328862 98.3373922107 A1 A1 (1) + 201 158 3.7367077499 101.6809872355 B1 B1 (2) + 202 234 3.7499450542 102.0411925995 B2 B2 (3) + 203 73 3.7945763957 103.2556731442 A1 A1 (1) + 204 159 3.8420930924 104.5486681945 B1 B1 (2) + 205 291 3.8785451816 105.5405799711 A2 A2 (4) + 206 235 3.8915077727 105.8933100060 B2 B2 (3) + 207 74 3.8988494203 106.0930863959 A1 A1 (1) + 208 160 3.9568671587 107.6718293176 B1 B1 (2) + 209 75 3.9811094662 108.3314960414 A1 A1 (1) + 210 76 4.0568273745 110.3918850759 A1 A1 (1) + 211 236 4.0756747064 110.9047470499 B2 B2 (3) + 212 237 4.0883756981 111.2503586047 B2 B2 (3) + 213 292 4.1050957813 111.7053351983 A2 A2 (4) + 214 161 4.1082302071 111.7906272597 B1 B1 (2) + 215 77 4.1158516822 111.9980181417 A1 A1 (1) + 216 162 4.5740490736 124.4662030322 B1 B1 (2) + 217 78 4.6217210620 125.7634237863 A1 A1 (1) + 218 238 4.6325055206 126.0568838224 B2 B2 (3) + 219 79 4.6370181092 126.1796776009 A1 A1 (1) + 220 293 4.6489115226 126.5033138342 A2 A2 (4) + 221 163 4.6708818793 127.1011576333 B1 B1 (2) + 222 239 4.6736239725 127.1757737826 B2 B2 (3) + 223 294 4.6827397952 127.4238279302 A2 A2 (4) + 224 80 4.8484596238 131.9332937239 A1 A1 (1) + 225 164 4.8769988359 132.7098851652 B1 B1 (2) + 226 81 4.9264986773 134.0568443266 A1 A1 (1) + 227 240 4.9714243339 135.2793335950 B2 B2 (3) + 228 82 5.0448970412 137.2786276004 A1 A1 (1) + 229 241 5.1003398120 138.7873020954 B2 B2 (3) + 230 83 5.1562970414 140.3099757185 A1 A1 (1) + 231 165 5.3434728540 145.4032885170 B1 B1 (2) + 232 166 5.5013202840 149.6985354546 B1 B1 (2) + 233 295 5.5094663890 149.9202022414 A2 A2 (4) + 234 242 5.5096463828 149.9251001215 B2 B2 (3) + 235 84 5.5102682675 149.9420224642 A1 A1 (1) + 236 167 5.5150704354 150.0726960969 B1 B1 (2) + 237 243 5.5382558668 150.7036037584 B2 B2 (3) + 238 85 5.5386778694 150.7150870326 A1 A1 (1) + 239 296 5.5389277779 150.7218873884 A2 A2 (4) + 240 168 5.5463800101 150.9246729359 B1 B1 (2) + 241 86 5.6624900862 154.0841887333 A1 A1 (1) + 242 297 5.7682345498 156.9616418745 A2 A2 (4) + 243 244 5.8566454050 159.3674235529 B2 B2 (3) + 244 169 5.9040856419 160.6583380288 B1 B1 (2) + 245 298 5.9076620249 160.7556563570 A2 A2 (4) + 246 87 5.9205873420 161.1073721166 A1 A1 (1) + 247 299 5.9278838030 161.3059189145 A2 A2 (4) + 248 245 5.9326552842 161.4357575182 B2 B2 (3) + 249 88 5.9395976866 161.6246698925 A1 A1 (1) + 250 170 5.9440076635 161.7446714652 B1 B1 (2) + 251 246 6.0433910810 164.4490317411 B2 B2 (3) + 252 89 6.3643024056 173.1814728335 A1 A1 (1) + 253 300 6.7330754546 183.2162976563 A2 A2 (4) + 254 90 6.7421768722 183.4639598196 A1 A1 (1) + 255 171 6.7424938158 183.4725842927 B1 B1 (2) + 256 247 6.7444155018 183.5248760280 B2 B2 (3) + 257 301 6.7456002097 183.5571135696 A2 A2 (4) + 258 172 6.7617950173 183.9977966884 B1 B1 (2) + 259 302 6.7695553873 184.2089670917 A2 A2 (4) + 260 173 6.7729375631 184.3010007735 B1 B1 (2) + 261 248 6.7789914296 184.4657348564 B2 B2 (3) + 262 91 6.7823067427 184.5559491108 A1 A1 (1) + 263 92 6.8065792414 185.2164373800 A1 A1 (1) + 264 249 6.8152095671 185.4512804811 B2 B2 (3) + 265 93 6.8321213521 185.9114735462 A1 A1 (1) + 266 174 6.8348450371 185.9855887834 B1 B1 (2) + 267 250 6.8742247322 187.0571647666 B2 B2 (3) + 268 94 6.9604459116 189.4033623364 A1 A1 (1) + 269 175 6.9643060890 189.5084031024 B1 B1 (2) + 270 303 6.9947872549 190.3378377947 A2 A2 (4) + 271 251 7.0154776250 190.9008513877 B2 B2 (3) + 272 95 7.0807391156 192.6767068298 A1 A1 (1) + 273 96 7.2620677011 197.6109084927 A1 A1 (1) + 274 176 7.2674456531 197.7572500043 B1 B1 (2) + 275 304 7.2700881610 197.8291563015 A2 A2 (4) + 276 252 7.2725941419 197.8973475067 B2 B2 (3) + 277 305 7.3004841857 198.6562741827 A2 A2 (4) + 278 177 7.3008419778 198.6660102004 B1 B1 (2) + 279 97 7.3017795465 198.6915227418 A1 A1 (1) + 280 253 7.3132879136 199.0046813307 B2 B2 (3) + 281 98 7.4632796911 203.0861650965 A1 A1 (1) + 282 178 7.4943442658 203.9314751483 B1 B1 (2) + 283 254 7.5119373294 204.4102067482 B2 B2 (3) + 284 99 7.5361107826 205.0679998504 A1 A1 (1) + 285 100 7.9813400481 217.1833040955 A1 A1 (1) + 286 101 8.0308099975 218.5294498543 A1 A1 (1) + 287 255 8.0587923116 219.2908873329 B2 B2 (3) + 288 179 8.2482073528 224.4451326402 B1 B1 (2) + 289 256 9.0161592357 245.3421657572 B2 B2 (3) + 290 306 9.0194053574 245.4304972211 A2 A2 (4) + 291 102 9.0264740083 245.6228449908 A1 A1 (1) + 292 180 9.0799774266 247.0787470193 B1 B1 (2) + 293 181 9.1634701377 249.3506991907 B1 B1 (2) + 294 307 9.1645095505 249.3789830515 A2 A2 (4) + 295 103 9.2000692790 250.3466124569 A1 A1 (1) + 296 257 9.2922588856 252.8552191876 B2 B2 (3) + 297 104 9.4433424549 256.9664121172 A1 A1 (1) + 298 182 9.6087823470 261.4682604511 B1 B1 (2) + 299 308 9.6685534441 263.0947146912 A2 A2 (4) + 300 105 9.7683110139 265.8092561697 A1 A1 (1) + 301 258 9.8025466747 266.7408558629 B2 B2 (3) + 302 259 10.0613793847 273.7840519695 B2 B2 (3) + 303 106 10.1803949480 277.0226300925 A1 A1 (1) + 304 183 10.2829115102 279.8122475729 B1 B1 (2) + 305 107 14.5403538025 395.6631420908 A1 A1 (1) + 306 108 14.6051756550 397.4270343730 A1 A1 (1) + 307 260 14.6428004565 398.4508572722 B2 B2 (3) + 308 184 14.9908797097 407.9225752849 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.50/ 3.28 seconds. +--executable xvscf finished with status 0 in 3.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934997 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52975023 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489748 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602993 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080298 1 155 2.2707613 2 + 2 -31.8798637 1 156 2.3259694 2 + 3 -27.3471994 1 157 2.3743565 2 + 4 -20.6762982 1 158 2.4732061 2 + 5 -20.6424023 1 159 2.5094983 2 + 6 -11.3931409 1 160 2.6759039 2 + 7 -11.3714850 1 161 2.7932831 2 + 8 -4.0810419 1 162 2.9109871 2 + 9 -2.6494488 1 163 2.9425802 2 + 10 -1.5225071 1 164 3.1345988 2 + 11 -1.4876980 1 165 3.1379451 2 + 12 -0.8444199 1 166 3.1962628 2 + 13 -0.7964018 1 167 3.2798454 2 + 14 -0.7115960 1 168 3.3575115 2 + 15 -0.6502977 1 169 3.3684880 2 + 16 -0.6282218 1 170 3.5620253 2 + 17 -0.5987611 1 171 3.7367077 2 + 18 -0.3524425 1 172 3.8420931 2 + 19 -27.3704397 2 173 3.9568672 2 + 20 -20.6762985 2 174 4.1082302 2 + 21 -11.3931421 2 175 4.5740491 2 + 22 -2.6752149 2 176 4.6708819 2 + 23 -1.5223932 2 177 4.8769988 2 + 24 -0.8200899 2 178 5.3434729 2 + 25 -0.6592114 2 179 5.5013203 2 + 26 -0.6484510 2 180 5.5150704 2 + 27 -0.5971935 2 181 5.5463800 2 + 28 -0.4305225 2 182 5.9040856 2 + 29 -27.3589266 3 183 5.9440077 2 + 30 -20.6424024 3 184 6.7424938 2 + 31 -11.3714857 3 185 6.7617950 2 + 32 -2.6680154 3 186 6.7729376 2 + 33 -1.4875634 3 187 6.8348450 2 + 34 -0.7943533 3 188 6.9643061 2 + 35 -0.6622575 3 189 7.2674457 2 + 36 -0.6289010 3 190 7.3008420 2 + 37 -0.6101935 3 191 7.4943443 2 + 38 -0.3339022 3 192 8.2482074 2 + 39 -0.6666273 4 193 9.0799774 2 + 40 -0.6195579 4 194 9.1634701 2 + 41 -0.4265010 4 195 9.6087823 2 + 42 0.0082391 1 196 10.2829115 2 + 43 0.0774867 1 197 14.9908797 2 + 44 0.1210298 1 198 0.1017648 3 + 45 0.1576792 1 199 0.1318171 3 + 46 0.2614739 1 200 0.1790523 3 + 47 0.2737730 1 201 0.2842392 3 + 48 0.3533354 1 202 0.4218383 3 + 49 0.3884466 1 203 0.4817361 3 + 50 0.4294615 1 204 0.5306353 3 + 51 0.4688361 1 205 0.6600275 3 + 52 0.5158053 1 206 0.6919827 3 + 53 0.5695394 1 207 0.7718265 3 + 54 0.6018118 1 208 0.8232013 3 + 55 0.6582063 1 209 0.8848371 3 + 56 0.7211007 1 210 0.9102773 3 + 57 0.7723068 1 211 0.9476445 3 + 58 0.7900061 1 212 1.0962075 3 + 59 0.8471239 1 213 1.1757962 3 + 60 0.8923592 1 214 1.2751688 3 + 61 0.8993545 1 215 1.4376396 3 + 62 0.9755334 1 216 1.5076537 3 + 63 1.0965550 1 217 1.7647756 3 + 64 1.1186631 1 218 1.8722462 3 + 65 1.1570443 1 219 1.9069513 3 + 66 1.3027991 1 220 2.1575818 3 + 67 1.3455862 1 221 2.2336918 3 + 68 1.4531984 1 222 2.3376318 3 + 69 1.5074666 1 223 2.4007253 3 + 70 1.6680187 1 224 2.4666772 3 + 71 1.7983480 1 225 2.5292875 3 + 72 1.8391256 1 226 2.7823778 3 + 73 1.9167577 1 227 2.8291349 3 + 74 2.0173541 1 228 2.8847518 3 + 75 2.1988866 1 229 2.9298855 3 + 76 2.2798001 1 230 3.0053091 3 + 77 2.3323454 1 231 3.0943682 3 + 78 2.3992675 1 232 3.1721212 3 + 79 2.4394432 1 233 3.2503491 3 + 80 2.4966217 1 234 3.3689850 3 + 81 2.5287733 1 235 3.4549012 3 + 82 2.6587506 1 236 3.6107296 3 + 83 2.7413963 1 237 3.7499451 3 + 84 2.8241099 1 238 3.8915078 3 + 85 2.8999944 1 239 4.0756747 3 + 86 2.9177686 1 240 4.0883757 3 + 87 3.1258504 1 241 4.6325055 3 + 88 3.1545392 1 242 4.6736240 3 + 89 3.2223941 1 243 4.9714243 3 + 90 3.2984508 1 244 5.1003398 3 + 91 3.3351512 1 245 5.5096464 3 + 92 3.3782129 1 246 5.5382559 3 + 93 3.4443483 1 247 5.8566454 3 + 94 3.5515909 1 248 5.9326553 3 + 95 3.6138329 1 249 6.0433911 3 + 96 3.7945764 1 250 6.7444155 3 + 97 3.8988494 1 251 6.7789914 3 + 98 3.9811095 1 252 6.8152096 3 + 99 4.0568274 1 253 6.8742247 3 + 100 4.1158517 1 254 7.0154776 3 + 101 4.6217211 1 255 7.2725941 3 + 102 4.6370181 1 256 7.3132879 3 + 103 4.8484596 1 257 7.5119373 3 + 104 4.9264987 1 258 8.0587923 3 + 105 5.0448970 1 259 9.0161592 3 + 106 5.1562970 1 260 9.2922589 3 + 107 5.5102683 1 261 9.8025467 3 + 108 5.5386779 1 262 10.0613794 3 + 109 5.6624901 1 263 14.6428005 3 + 110 5.9205873 1 264 0.1178489 4 + 111 5.9395977 1 265 0.2251926 4 + 112 6.3643024 1 266 0.4225903 4 + 113 6.7421769 1 267 0.4706919 4 + 114 6.7823067 1 268 0.6156976 4 + 115 6.8065792 1 269 0.8414702 4 + 116 6.8321214 1 270 0.8709530 4 + 117 6.9604459 1 271 0.8891254 4 + 118 7.0807391 1 272 1.0076751 4 + 119 7.2620677 1 273 1.1386192 4 + 120 7.3017795 1 274 1.4645179 4 + 121 7.4632797 1 275 1.7556313 4 + 122 7.5361108 1 276 1.8121886 4 + 123 7.9813400 1 277 1.8693148 4 + 124 8.0308100 1 278 2.2626380 4 + 125 9.0264740 1 279 2.3038303 4 + 126 9.2000693 1 280 2.3961566 4 + 127 9.4433425 1 281 2.5011182 4 + 128 9.7683110 1 282 2.7200001 4 + 129 10.1803949 1 283 2.8812521 4 + 130 14.5403538 1 284 2.9354728 4 + 131 14.6051757 1 285 3.1299238 4 + 132 0.1027899 2 286 3.1974775 4 + 133 0.1288501 2 287 3.2816244 4 + 134 0.1746582 2 288 3.3254072 4 + 135 0.3938024 2 289 3.3720764 4 + 136 0.4267489 2 290 3.5154306 4 + 137 0.4556692 2 291 3.8785452 4 + 138 0.5458238 2 292 4.1050958 4 + 139 0.5791426 2 293 4.6489115 4 + 140 0.7196835 2 294 4.6827398 4 + 141 0.7483081 2 295 5.5094664 4 + 142 0.8330376 2 296 5.5389278 4 + 143 0.8864060 2 297 5.7682345 4 + 144 0.9405522 2 298 5.9076620 4 + 145 0.9771333 2 299 5.9278838 4 + 146 1.0828576 2 300 6.7330755 4 + 147 1.1965173 2 301 6.7456002 4 + 148 1.2823310 2 302 6.7695554 4 + 149 1.4823534 2 303 6.9947873 4 + 150 1.5183715 2 304 7.2700882 4 + 151 1.7007320 2 305 7.3004842 4 + 152 1.8167046 2 306 9.0194054 4 + 153 1.8612541 2 307 9.1645096 4 + 154 2.1924521 2 308 9.6685534 4 +------------------------------------------------------------------------ + -261.30802980224502 -31.879863656234274 -27.347199431988159 -20.676298177130114 -20.642402267662444 -11.393140922344925 -11.371484959577684 -4.0810419198810575 -2.6494488299063406 -1.5225070771596136 -1.4876979571095055 -0.84441985283847809 -0.79640178112870252 -0.71159603423580575 -0.65029772232878824 -0.62822178676046048 -0.59876111658597830 -0.35244254925584179 -27.370439677567294 -20.676298546889054 -11.393142073559908 -2.6752148837209067 -1.5223932059652712 -0.82008993069664105 -0.65921140705065462 -0.64845099105826187 -0.59719350741114530 -0.43052251378772255 -27.358926636419234 -20.642402382290882 -11.371485669755947 -2.6680153523607881 -1.4875633722463080 -0.79435334037805272 -0.66225745357431032 -0.62890095007110447 -0.61019351702270708 -0.33390224321534995 -0.66662729445813940 -0.61955792018819855 -0.42650100123839046 8.2391333463264597E-003 7.7486737714070303E-002 0.12102984731594263 0.15767919371566400 0.26147394567024429 0.27377298421535895 0.35333536428524942 0.38844663968527665 0.42946146900976256 0.46883606595516991 0.51580527583480063 0.56953937667332655 0.60181184101729257 0.65820627676672583 0.72110068565958318 0.77230684425579588 0.79000614616712594 0.84712389526634868 0.89235918468525222 0.89935448965310116 0.97553339170629749 1.0965549730883029 1.1186631440208274 1.1570442955899642 1.3027990871498136 1.3455861771930600 1.4531984147446351 1.5074665807139291 1.6680187106932995 1.7983479631130688 1.8391256498484099 1.9167576584673474 2.0173541221792322 2.1988866258791373 2.2798001432223645 2.3323453765476541 2.3992674999769128 2.4394432103660311 2.4966216887565933 2.5287733361587104 2.6587506031209398 2.7413962657134179 2.8241099463519337 2.8999943500148282 2.9177685966096245 3.1258504189664467 3.1545392486926707 3.2223940825323414 3.2984508062761453 3.3351512375378420 3.3782129293313936 3.4443482576551103 3.5515909142629845 3.6138328862284528 3.7945763957087002 3.8988494203464796 3.9811094661745248 4.0568273745272050 4.1158516821945277 4.6217210620144709 4.6370181091521365 4.8484596238448354 4.9264986772638384 5.0448970411559602 5.1562970414251588 5.5102682675139336 5.5386778693739558 5.6624900861628049 5.9205873420080728 5.9395976866260192 6.3643024056428965 6.7421768721841628 6.7823067426562602 6.8065792413903692 6.8321213520598425 6.9604459116336477 7.0807391155945272 7.2620677011472337 7.3017795464904216 7.4632796911206931 7.5361107826079357 7.9813400481318864 8.0308099974931704 9.0264740083291173 9.2000692789822427 9.4433424548775093 9.7683110138997460 10.180394947966239 14.540353802474225 14.605175655016662 0.10278991264102320 0.12885013767210302 0.17465816353273780 0.39380237368949428 0.42674892099393824 0.45566924931972519 0.54582382894170289 0.57914256047510271 0.71968352121238488 0.74830812957573878 0.83303762101263812 0.88640601790469009 0.94055216116498164 0.97713334888571424 1.0828576409939139 1.1965173024800386 1.2823310215725170 1.4823534340688929 1.5183714835494200 1.7007319522900444 1.8167045934214026 1.8612541172966106 2.1924520672814838 2.2707612587151265 2.3259693920603950 2.3743564570536142 2.4732061090574682 2.5094982941106472 2.6759039301005063 2.7932831164886922 2.9109870696597362 2.9425802471871196 3.1345987735413749 3.1379451419045350 3.1962628340119146 3.2798453723165473 3.3575115426424418 3.3684880308483778 3.5620252855856362 3.7367077498729175 3.8420930923508405 3.9568671586764532 4.1082302070558612 4.5740490736010360 4.6708818792840665 4.8769988359047671 5.3434728539734087 5.5013202840192541 5.5150704354433024 5.5463800100640510 5.9040856419216601 5.9440076635425898 6.7424938157583254 6.7617950173175920 6.7729375630891493 6.8348450370727374 6.9643060889871009 7.2674456530688234 7.3008419777888420 7.4943442658025061 8.2482073528152373 9.0799774266275097 9.1634701376758372 9.6087823469907114 10.282911510222602 14.990879709735200 0.10176481205717691 0.13181706042893410 0.17905226614666903 0.28423923411131236 0.42183832367367913 0.48173611526639176 0.53063531491389093 0.66002750838217028 0.69198265065840281 0.77182654761034941 0.82320134991633376 0.88483714845514216 0.91027729239400623 0.94764451017015106 1.0962075477226398 1.1757961933320749 1.2751687964882170 1.4376396438307693 1.5076537233287215 1.7647755909552667 1.8722462412462573 1.9069513063441259 2.1575817696176682 2.2336917643623386 2.3376317559457789 2.4007252697337655 2.4666771855805769 2.5292874816066284 2.7823777603646898 2.8291348585423020 2.8847517883676046 2.9298854806101193 3.0053091099463267 3.0943681801923599 3.1721212105300225 3.2503491258547439 3.3689850032540116 3.4549011785465278 3.6107296326479106 3.7499450542271537 3.8915077726637044 4.0756747064147456 4.0883756981176935 4.6325055205523933 4.6736239724794304 4.9714243339412629 5.1003398120297589 5.5096463828266842 5.5382558667851320 5.8566454049854206 5.9326552841930038 6.0433910809959333 6.7444155017861327 6.7789914296099099 6.8152095670760069 6.8742247322354348 7.0154776249898507 7.2725941418577857 7.3132879135702664 7.5119373294408218 8.0587923116368820 9.0161592356666347 9.2922588855804662 9.8025466747458498 10.061379384685969 14.642800456524695 0.11784890012194200 0.22519256234110441 0.42259026165216379 0.47069191510104508 0.61569756190640657 0.84147019012303015 0.87095302985542311 0.88912537709660122 1.0076751061922302 1.1386191503294214 1.4645179338370957 1.7556313453986880 1.8121886025791214 1.8693147718970053 2.2626380495145675 2.3038302813463942 2.3961566311085503 2.5011182051398722 2.7200001422543960 2.8812520969062105 2.9354727755573280 3.1299237828555575 3.1974775466561312 3.2816244453032750 3.3254071968916015 3.3720763571554713 3.5154305961071373 3.8785451816126861 4.1050957812849678 4.6489115226010140 4.6827397952211660 5.5094663890320472 5.5389277778636155 5.7682345497538376 5.9076620248932938 5.9278838030157237 6.7330754546000717 6.7456002097109202 6.7695553873134378 6.9947872549067585 7.2700881610262185 7.3004841857002312 9.0194053574329303 9.1645095504974705 9.6685534441139644 + @CHECKOUT-I, Total execution time (CPU/WALL): 668.00/ 138.20 seconds. +--executable xvtran finished with status 0 in 138.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 40.40/ 35.76 seconds. +--executable xintprc finished with status 0 in 36.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.61/ 6.76 seconds. +--executable xfillfc finished with status 0 in 6.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98031 1.98021 1.98016 1.96122 1.96115 1.96050 + 1.96024 1.95067 1.93843 1.93816 1.93791 1.93761 1.93698 1.93432 + 1.93152 1.93138 1.93103 1.92833 1.91599 1.89695 1.88746 1.88280 + 1.87751 0.12833 0.11537 0.11269 0.10242 0.08078 0.07710 0.07314 + 0.07036 0.06316 0.02748 0.02644 0.02600 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01467 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00753 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00629 0.00622 0.00586 0.00553 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00293 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1117.50/ 171.14 seconds. +--executable xdens finished with status 0 in 171.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.77/ 59.80 seconds. +--executable xanti finished with status 0 in 59.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 900.48/ 29.79 seconds. +--executable xbcktrn finished with status 0 in 29.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2928412233 + C #2 y -2.0451695578 + C #2 z 1.4085734077 + C #3 x 2.7030189895 + C #3 z -0.0732885274 + O #4 y 2.6484322868 + O #4 z -1.7025373828 + O #5 x -3.3173115486 + O #5 z 0.0744112792 + + + FE#1 0.0000000000 0.0000000000 0.2928412233 + C #2 1 0.0000000000 -1.0225847789 0.7042867038 + C #2 2 0.0000000000 1.0225847789 0.7042867038 + C #3 1 1.3515094947 0.0000000000 -0.0366442637 + C #3 2 -1.3515094947 0.0000000000 -0.0366442637 + O #4 1 0.0000000000 1.3242161434 -0.8512686914 + O #4 2 0.0000000000 -1.3242161434 -0.8512686914 + O #5 1 -1.6586557743 0.0000000000 0.0372056396 + O #5 2 1.6586557743 0.0000000000 0.0372056396 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2226444576 + C #2 y -22.5769293491 + C #2 z -1.2370201103 + C #3 x 12.0727442714 + C #3 z -6.3601514411 + O #4 y -93.9524562953 + O #4 z 53.8331557724 + O #5 x 109.4837269854 + O #5 z -7.0133397634 + + + FE#1 0.0000000000 0.0000000000 -39.2226444576 + C #2 1 0.0000000000 -11.2884646745 -0.6185100551 + C #2 2 0.0000000000 11.2884646745 -0.6185100551 + C #3 1 6.0363721357 0.0000000000 -3.1800757206 + C #3 2 -6.0363721357 0.0000000000 -3.1800757206 + O #4 1 0.0000000000 -46.9762281476 26.9165778862 + O #4 2 0.0000000000 46.9762281476 26.9165778862 + O #5 1 54.7418634927 0.0000000000 -3.5066698817 + O #5 2 -54.7418634927 0.0000000000 -3.5066698817 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2228285412 + C #2 y -0.7375655022 + C #2 z 0.5296444635 + C #3 x 0.9972513750 + C #3 z -0.0360129990 + O #4 y 1.1572476627 + O #4 z -0.7481832773 + O #5 x -1.4859080407 + O #5 z 0.0317232716 + + + FE#1 0.0000000000 0.0000000000 0.2228285412 + C #2 1 0.0000000000 -0.3687827511 0.2648222318 + C #2 2 0.0000000000 0.3687827511 0.2648222318 + C #3 1 0.4986256875 0.0000000000 -0.0180064995 + C #3 2 -0.4986256875 0.0000000000 -0.0180064995 + O #4 1 0.0000000000 0.5786238313 -0.3740916386 + O #4 2 0.0000000000 -0.5786238313 -0.3740916386 + O #5 1 -0.7429540203 0.0000000000 0.0158616358 + O #5 2 0.7429540203 0.0000000000 0.0158616358 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01509637 -5.12186498 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.18 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.4974206475 + C #2 y 8.1260662471 + C #2 z 2.9804299295 + C #3 x -0.6898880908 + C #3 z 2.3296744019 + O #4 y 52.6531163062 + O #4 z -30.5283903453 + O #5 x -62.1955289242 + O #5 z 3.7208653663 + + + FE#1 0.0000000000 0.0000000000 21.4974206475 + C #2 1 0.0000000000 4.0630331236 1.4902149648 + C #2 2 0.0000000000 -4.0630331236 1.4902149648 + C #3 1 -0.3449440454 0.0000000000 1.1648372010 + C #3 2 0.3449440454 0.0000000000 1.1648372010 + O #4 1 0.0000000000 26.3265581531 -15.2641951726 + O #4 2 0.0000000000 -26.3265581531 -15.2641951726 + O #5 1 -31.0977644621 0.0000000000 1.8604326832 + O #5 2 31.0977644621 0.0000000000 1.8604326832 + + + Evaluation of 2e integral derivatives required 8083.34 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000148116 + C #2 y -0.0001126513 + C #2 z 0.0000725700 + C #3 x 0.0001057136 + C #3 z -0.0000617984 + O #4 y 0.0001001260 + O #4 z -0.0000572601 + O #5 x -0.0000905009 + O #5 z 0.0000316769 + + + FE#1 0.0000000000 0.0000000000 0.0000148116 + C #2 1 0.0000000000 -0.0000563257 0.0000362850 + C #2 2 0.0000000000 0.0000563257 0.0000362850 + C #3 1 0.0000528568 0.0000000000 -0.0000308992 + C #3 2 -0.0000528568 0.0000000000 -0.0000308992 + O #4 1 0.0000000000 0.0000500630 -0.0000286301 + O #4 2 0.0000000000 -0.0000500630 -0.0000286301 + O #5 1 -0.0000452504 0.0000000000 0.0000158384 + O #5 2 0.0000452504 0.0000000000 0.0000158384 + + + Molecular gradient norm 0.236E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69451659 -1.76528540 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8087.48/ 408.74 seconds. +--executable xvdint finished with status 0 in 409.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + OriVec is 1.0000000000000000 -2.8982279377017924E-016 0.0000000000000000 1 + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000014811604784 + 0.000000000000000 -0.000056325665264 0.000036285002528 + 0.000000000000000 0.000056325665264 0.000036285002528 + 0.000052856791059 0.000000000000000 -0.000030899195894 + -0.000052856791059 0.000000000000000 -0.000030899195894 + 0.000000000000000 0.000050062985952 -0.000028630054714 + 0.000000000000000 -0.000050062985952 -0.000028630054714 + -0.000045250426050 0.000000000000000 0.000015838445648 + 0.000045250426050 0.000000000000000 0.000015838445648 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000008 + [RC1 ] 3.367414584644725 0.000066450557359 + [AC1 ] 1.126821463616854 -0.000028870627313 + [RC1 ] 3.367414584644725 0.000066450557359 + [AC1 ] 1.126821463616854 -0.000028870627313 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.452044206750444 0.000053695315483 + [AC2 ] 1.598598401169961 0.000101551945382 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.452044206750444 0.000053695315483 + [AC2 ] 1.598598401169961 0.000101551945382 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.539188036670521 -0.000057653744944 + [AO1 ] 1.076006731426411 0.000007888801171 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.539188036670521 -0.000057653744944 + [AO1 ] 1.076006731426411 0.000007888801171 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617825526841583 -0.000045620507288 + [AO2 ] 1.595001608599001 -0.000082798960171 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617825526841583 -0.000045620507288 + [AO2 ] 1.595001608599001 -0.000082798960171 + [D180 ] 3.141592653589793 0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.000000 0.000000 0.000000 0.000000 0.000000 + AC1 0.000000 0.250000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 0.250000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 0.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 0.000000 0.000000 + + AO1 RO2 AO2 + RC1 0.000000 0.000000 0.000000 + AC1 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.250000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.000000 0.000000 0.000000 0.000000 0.000000 + AC1 1.000000 0.000000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 0.000000 0.000000 + AC2 0.000000 1.000000 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 1.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 1.000000 0.000000 + + 6 7 8 + RC1 0.000000 0.000000 1.000000 + AC1 0.000000 0.000000 0.000000 + RC2 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.000000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 0.25000 0.25000 1.00000 1.00000 + 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.00004 0.00014 0.00001 -0.00012 -0.00008 0.00008 + -0.00006 0.00009 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00055. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0000664506 -0.0000351641 1.7819590491 1.7819238850 + AC1 -0.0000288706 0.0066166604 64.5621141300 64.5687307904 + RC2 0.0000536953 -0.0000284143 1.8267431163 1.8267147019 + AC2 0.0001015519 -0.0232739915 91.5929415234 91.5696675319 + RO1 -0.0000576537 0.0000305090 2.9312120615 2.9312425705 + AO1 0.0000078888 -0.0018079801 61.6506444384 61.6488364583 + RO2 -0.0000456205 0.0000241413 2.9728252290 2.9728493703 + AO2 -0.0000827990 0.0189761239 91.3868604893 91.4058366132 +-------------------------------------------------------------------------- + Minimum force: 0.000007889 / RMS force: 0.000062016 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264388642 0.0403430103 0.0510351297 + Rotational constants (in MHz): + 792.6173191306 1209.4531917362 1529.9949126811 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.66804065 + X 0 -0.00000000 0.00000000 1.69411750 + C 6 -0.00000000 -3.04105569 0.77799314 + C 6 0.00000000 3.04105569 0.77799314 + C 6 3.45069518 -0.00000000 -0.76259909 + C 6 -3.45069518 0.00000000 -0.76259909 + O 8 -0.00000000 -4.87483342 1.96240456 + O 8 0.00000000 4.87483342 1.96240456 + O 8 5.61618014 -0.00000000 -0.80586959 + O 8 -5.61618014 0.00000000 -0.80586959 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78192 1.68069 0.00000 + C [ 4] 1.78192 1.68069 3.21851 0.00000 + C [ 5] 1.82671 2.24154 2.56685 2.56685 0.00000 + C [ 6] 1.82671 2.24154 2.56685 2.56685 3.65206 + O [ 7] 2.93124 2.58355 1.15520 4.23554 3.47396 + O [ 8] 2.93124 2.58355 4.23554 1.15520 3.47396 + O [ 9] 2.97285 3.25310 3.48206 3.48206 1.14615 + O [10] 2.97285 3.25310 3.48206 3.48206 4.79804 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47396 0.00000 + O [ 8] 3.47396 5.15930 0.00000 + O [ 9] 4.79804 4.19917 4.19917 0.00000 + O [10] 1.14615 4.19917 4.19917 5.94391 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510351297 0.0403430103 0.0264388642 + Rotational constants (in MHz): + 1529.9949126811 1209.4531917362 792.6173191306 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.75/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.668040651398097 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 586.8384656897 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.33/ 0.12 SECONDS. + @TWOEL-I, 24935154 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489600 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52975503 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82602764 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263003021. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3534.56/ 151.07 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3536.60/ 151.22 seconds. +--executable xvmol finished with status 0 in 151.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.69/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.017 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + 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-1713.328829634167960 0.2107266095D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 67 -1713.328829634178874 0.3155737671D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000284 + E(SCF)= -1713.328829634170233 0.2247277919D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080623487 -7110.5538700815 A1 A1 (1) + 2 2 -31.8798935908 -867.4960072503 A1 A1 (1) + 3 109 -27.3704623696 -744.7881453754 B1 B1 (2) + 4 185 -27.3589714434 -744.4754613768 B2 B2 (3) + 5 3 -27.3472231696 -744.1557745933 A1 A1 (1) + 6 110 -20.6763124231 -562.6310646442 E B1 (2) + 7 4 -20.6763120536 -562.6310545885 E A1 (1) + 8 186 -20.6423939291 -561.7080954991 E B2 (3) + 9 5 -20.6423938148 -561.7080923880 E A1 (1) + 10 111 -11.3931716258 -310.0239612528 E B1 (2) + 11 6 -11.3931704742 -310.0239299162 E A1 (1) + 12 187 -11.3715176567 -309.4347267974 E B2 (3) + 13 7 -11.3715169482 -309.4347075183 E A1 (1) + 14 8 -4.0810670030 -111.0514788984 A1 A1 (1) + 15 112 -2.6752378191 -72.7969219811 B1 B1 (2) + 16 188 -2.6680508856 -72.6013555794 B2 B2 (3) + 17 9 -2.6494708299 -72.0957665587 A1 A1 (1) + 18 10 -1.5224904832 -41.4290722618 A1 A1 (1) + 19 113 -1.5223766153 -41.4259737581 B1 B1 (2) + 20 11 -1.4876235861 -40.4802957567 A1 A1 (1) + 21 189 -1.4874888949 -40.4766306211 B2 B2 (3) + 22 12 -0.8444521042 -22.9787099691 A1 A1 (1) + 23 114 -0.8201013875 -22.3160932830 B1 B1 (2) + 24 13 -0.7963999747 -21.6711450511 A1 A1 (1) + 25 190 -0.7943509304 -21.6153877220 B2 B2 (3) + 26 14 -0.7116047045 -19.3637484437 A1 A1 (1) + 27 261 -0.6666206437 -18.1396699190 A2 A2 (4) + 28 191 -0.6622564254 -18.0209135009 B2 B2 (3) + 29 115 -0.6592032463 -17.9378322740 B1 B1 (2) + 30 15 -0.6503049594 -17.6956975778 A1 A1 (1) + 31 116 -0.6484772776 -17.6459638283 B1 B1 (2) + 32 192 -0.6288762663 -17.1125931928 B2 B2 (3) + 33 16 -0.6281834334 -17.0937402529 A1 A1 (1) + 34 262 -0.6195180482 -16.8579431338 A2 A2 (4) + 35 193 -0.6101821208 -16.6038996329 B2 B2 (3) + 36 17 -0.5987307487 -16.2922919550 A1 A1 (1) + 37 117 -0.5971289600 -16.2487050694 B1 B1 (2) + 38 118 -0.4305429977 -11.7156705819 B1 B1 (2) + 39 263 -0.4265157803 -11.6060844238 A2 A2 (4) + 40 18 -0.3523588021 -9.5881704586 A1 A1 (1) + 41 194 -0.3340422462 -9.0897516341 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082366832 0.2241315435 A1 A1 (1) + 43 20 0.0774535023 2.1076169459 A1 A1 (1) + 44 195 0.1017553855 2.7689048076 B2 B2 (3) + 45 119 0.1027833826 2.7968780301 B1 B1 (2) + 46 264 0.1178026299 3.2055725280 A2 A2 (4) + 47 21 0.1210255477 3.2932725785 A1 A1 (1) + 48 120 0.1289078944 3.5077621385 B1 B1 (2) + 49 196 0.1317546345 3.5852258748 B2 B2 (3) + 50 22 0.1576760254 4.2905827808 A1 A1 (1) + 51 121 0.1745074322 4.7485886428 B1 B1 (2) + 52 197 0.1790425601 4.8719957480 B2 B2 (3) + 53 265 0.2252636540 6.1297356553 A2 A2 (4) + 54 23 0.2613026662 7.1104070336 A1 A1 (1) + 55 24 0.2738366866 7.4514750691 A1 A1 (1) + 56 198 0.2842313042 7.7343269920 B2 B2 (3) + 57 25 0.3533535279 9.6152383241 A1 A1 (1) + 58 26 0.3883989920 10.5688738844 A1 A1 (1) + 59 122 0.3937699522 10.7150251402 B1 B1 (2) + 60 199 0.4218327132 11.4786516883 B2 B2 (3) + 61 266 0.4225114882 11.4971220972 A2 A2 (4) + 62 123 0.4267683042 11.6129559490 B1 B1 (2) + 63 27 0.4294577632 11.6861398496 A1 A1 (1) + 64 124 0.4557815658 12.4024469327 B1 B1 (2) + 65 28 0.4688642000 12.7584435096 A1 A1 (1) + 66 267 0.4706016704 12.8057224822 A2 A2 (4) + 67 200 0.4817051921 13.1078646689 B2 B2 (3) + 68 29 0.5158465221 14.0368974890 A1 A1 (1) + 69 201 0.5306442816 14.4395649953 B2 B2 (3) + 70 125 0.5456298935 14.8473442259 B1 B1 (2) + 71 30 0.5695286633 15.4976628136 A1 A1 (1) + 72 126 0.5792413788 15.7619592388 B1 B1 (2) + 73 31 0.6018312734 16.3766615218 A1 A1 (1) + 74 268 0.6156848476 16.7536364413 A2 A2 (4) + 75 32 0.6581940357 17.9103702558 A1 A1 (1) + 76 202 0.6600275254 17.9602620482 B2 B2 (3) + 77 203 0.6919997695 18.8302710406 B2 B2 (3) + 78 127 0.7196484474 19.5826298149 B1 B1 (2) + 79 33 0.7210173612 19.6198798550 A1 A1 (1) + 80 128 0.7482625926 20.3612602906 B1 B1 (2) + 81 204 0.7720499083 21.0085460599 B2 B2 (3) + 82 34 0.7722683608 21.0144904536 A1 A1 (1) + 83 35 0.7901444680 21.5009240598 A1 A1 (1) + 84 205 0.8231775571 22.3998001115 B2 B2 (3) + 85 129 0.8329786362 22.6665010340 B1 B1 (2) + 86 269 0.8415053116 22.8985236681 A2 A2 (4) + 87 36 0.8468802839 23.0447840982 A1 A1 (1) + 88 270 0.8708221252 23.6962747231 A2 A2 (4) + 89 206 0.8847297112 24.0747193774 B2 B2 (3) + 90 130 0.8864092920 24.1204230940 B1 B1 (2) + 91 271 0.8894762059 24.2038780628 A2 A2 (4) + 92 37 0.8922810138 24.2802007682 A1 A1 (1) + 93 38 0.8994542557 24.4753946032 A1 A1 (1) + 94 207 0.9102371788 24.7688128577 B2 B2 (3) + 95 131 0.9404062547 25.5897551481 B1 B1 (2) + 96 208 0.9473539990 25.7788128827 B2 B2 (3) + 97 39 0.9753179429 26.5397504824 A1 A1 (1) + 98 132 0.9773011584 26.5937165181 B1 B1 (2) + 99 272 1.0078033598 27.4237236142 A2 A2 (4) + 100 133 1.0826639604 29.4607841204 B1 B1 (2) + 101 209 1.0961530807 29.8278417449 B2 B2 (3) + 102 40 1.0970506333 29.8522653911 A1 A1 (1) + 103 41 1.1185584142 30.4375218629 A1 A1 (1) + 104 273 1.1383470512 30.9759980536 A2 A2 (4) + 105 42 1.1570331666 31.4844731023 A1 A1 (1) + 106 210 1.1756947641 31.9922809860 B2 B2 (3) + 107 134 1.1971411208 32.5758660212 B1 B1 (2) + 108 211 1.2754998063 34.7081142565 B2 B2 (3) + 109 135 1.2816864609 34.8764616875 B1 B1 (2) + 110 43 1.3023805422 35.4395762676 A1 A1 (1) + 111 44 1.3456352832 36.6165976070 A1 A1 (1) + 112 212 1.4377880222 39.1242011198 B2 B2 (3) + 113 45 1.4530634503 39.5398666494 A1 A1 (1) + 114 274 1.4648331937 39.8601376507 A2 A2 (4) + 115 136 1.4822918685 40.3352123436 B1 B1 (2) + 116 46 1.5075446133 41.0223744655 A1 A1 (1) + 117 213 1.5076550533 41.0253796903 B2 B2 (3) + 118 137 1.5182543136 41.3138002274 B1 B1 (2) + 119 47 1.6678253731 45.3838356708 A1 A1 (1) + 120 138 1.7010616165 46.2882398344 B1 B1 (2) + 121 275 1.7551676174 47.7605389676 A2 A2 (4) + 122 214 1.7649427764 48.0265345680 B2 B2 (3) + 123 48 1.7982628318 48.9332193690 A1 A1 (1) + 124 276 1.8120234881 49.3076658653 A2 A2 (4) + 125 139 1.8165944490 49.4320480351 B1 B1 (2) + 126 49 1.8393186482 50.0504049316 A1 A1 (1) + 127 140 1.8612649627 50.6475945078 B1 B1 (2) + 128 277 1.8696210158 50.8749742728 A2 A2 (4) + 129 215 1.8722043556 50.9452705224 B2 B2 (3) + 130 216 1.9066697526 51.8831216560 B2 B2 (3) + 131 50 1.9167622913 52.1577535954 A1 A1 (1) + 132 51 2.0174292565 54.8970409806 A1 A1 (1) + 133 217 2.1573318498 58.7039840848 B2 B2 (3) + 134 141 2.1924218615 59.6588318485 B1 B1 (2) + 135 52 2.1989306103 59.8359439078 A1 A1 (1) + 136 218 2.2337494448 60.7834125607 B2 B2 (3) + 137 278 2.2625749143 61.5677934647 A2 A2 (4) + 138 142 2.2706368140 61.7871689066 B1 B1 (2) + 139 53 2.2797855271 62.0361180482 A1 A1 (1) + 140 279 2.3036561204 62.6856699143 A2 A2 (4) + 141 143 2.3262082681 63.2993450526 B1 B1 (2) + 142 54 2.3324598847 63.4694601877 A1 A1 (1) + 143 219 2.3375764618 63.6086893301 B2 B2 (3) + 144 144 2.3741623927 64.6042431221 B1 B1 (2) + 145 280 2.3961037763 65.2012985226 A2 A2 (4) + 146 55 2.3992497301 65.2869042773 A1 A1 (1) + 147 220 2.4007815363 65.3285868426 B2 B2 (3) + 148 56 2.4395561954 66.3836989587 A1 A1 (1) + 149 221 2.4669118983 67.1280854788 B2 B2 (3) + 150 145 2.4728059823 67.2884716595 B1 B1 (2) + 151 57 2.4964951559 67.9330868431 A1 A1 (1) + 152 281 2.5014163505 68.0669993552 A2 A2 (4) + 153 146 2.5094801804 68.2864273241 B1 B1 (2) + 154 58 2.5287229692 68.8100502265 A1 A1 (1) + 155 222 2.5292729921 68.8250171111 B2 B2 (3) + 156 59 2.6588918141 72.3521245715 A1 A1 (1) + 157 147 2.6760324244 72.8185442917 B1 B1 (2) + 158 282 2.7197114460 74.0071108944 A2 A2 (4) + 159 60 2.7414965786 74.5999144908 A1 A1 (1) + 160 223 2.7823931875 75.7127677959 B2 B2 (3) + 161 148 2.7934858071 76.0146133191 B1 B1 (2) + 162 61 2.8234348683 76.8295687051 A1 A1 (1) + 163 224 2.8291753582 76.9857753779 B2 B2 (3) + 164 283 2.8812443294 78.4026441176 A2 A2 (4) + 165 225 2.8847233356 78.4973126876 B2 B2 (3) + 166 62 2.8998008126 78.9075916964 A1 A1 (1) + 167 149 2.9109483456 79.2109314910 B1 B1 (2) + 168 63 2.9179839898 79.4023811017 A1 A1 (1) + 169 226 2.9297230057 79.7218159637 B2 B2 (3) + 170 284 2.9355537487 79.8804785478 A2 A2 (4) + 171 150 2.9427932013 80.0774740680 B1 B1 (2) + 172 227 3.0054492972 81.7824331148 B2 B2 (3) + 173 228 3.0945691775 84.2075083455 B2 B2 (3) + 174 64 3.1258641256 85.0590871790 A1 A1 (1) + 175 285 3.1303302606 85.1806168887 A2 A2 (4) + 176 151 3.1346856620 85.2991333865 B1 B1 (2) + 177 152 3.1381304161 85.3928699108 B1 B1 (2) + 178 65 3.1545279104 85.8390684161 A1 A1 (1) + 179 229 3.1718128968 86.3094168081 B2 B2 (3) + 180 153 3.1953270533 86.9492695349 B1 B1 (2) + 181 286 3.1976999549 87.0138394722 A2 A2 (4) + 182 66 3.2226507836 87.6927860381 A1 A1 (1) + 183 230 3.2503816663 88.4473817191 B2 B2 (3) + 184 154 3.2800335074 89.2542493352 B1 B1 (2) + 185 287 3.2817236707 89.3002410169 A2 A2 (4) + 186 67 3.2984143010 89.7544161570 A1 A1 (1) + 187 288 3.3254557232 90.4902506644 A2 A2 (4) + 188 68 3.3350749912 90.7520042546 A1 A1 (1) + 189 155 3.3575463785 91.3634817884 B1 B1 (2) + 190 156 3.3685875483 91.6639272922 B1 B1 (2) + 191 231 3.3688508159 91.6710911681 B2 B2 (3) + 192 289 3.3719354811 91.7550291757 A2 A2 (4) + 193 69 3.3784762519 91.9330125988 A1 A1 (1) + 194 70 3.4441662861 93.7205293031 A1 A1 (1) + 195 232 3.4548991070 94.0125842082 B2 B2 (3) + 196 290 3.5149226549 95.6459079833 A2 A2 (4) + 197 71 3.5516261158 96.6446599318 A1 A1 (1) + 198 157 3.5624847872 96.9401394012 B1 B1 (2) + 199 233 3.6108173349 98.2553348877 B2 B2 (3) + 200 72 3.6135135125 98.3287016102 A1 A1 (1) + 201 158 3.7358738522 101.6582957253 B1 B1 (2) + 202 234 3.7497252092 102.0352103129 B2 B2 (3) + 203 73 3.7946244843 103.2569817022 A1 A1 (1) + 204 159 3.8425212094 104.5603178511 B1 B1 (2) + 205 291 3.8786800279 105.5442493262 A2 A2 (4) + 206 235 3.8916282079 105.8965872166 B2 B2 (3) + 207 74 3.8995197111 106.1113259346 A1 A1 (1) + 208 160 3.9570554060 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5.9438533923 161.7404735310 B1 B1 (2) + 251 246 6.0431268617 164.4418419698 B2 B2 (3) + 252 89 6.3642386339 173.1797375168 A1 A1 (1) + 253 300 6.7329532464 183.2129722030 A2 A2 (4) + 254 90 6.7421664491 183.4636761927 A1 A1 (1) + 255 171 6.7425005887 183.4727685946 B1 B1 (2) + 256 247 6.7444080181 183.5246723873 B2 B2 (3) + 257 301 6.7455627038 183.5560929830 A2 A2 (4) + 258 172 6.7614400111 183.9881364776 B1 B1 (2) + 259 302 6.7695615869 184.2091357903 A2 A2 (4) + 260 173 6.7729285392 184.3007552217 B1 B1 (2) + 261 248 6.7789631738 184.4649659779 B2 B2 (3) + 262 91 6.7822403711 184.5541430500 A1 A1 (1) + 263 92 6.8065315040 185.2151383796 A1 A1 (1) + 264 249 6.8149360093 185.4438365967 B2 B2 (3) + 265 93 6.8319602627 185.9070900820 A1 A1 (1) + 266 174 6.8347189014 185.9821564586 B1 B1 (2) + 267 250 6.8741418910 187.0549105420 B2 B2 (3) + 268 94 6.9602664214 189.3984781600 A1 A1 (1) + 269 175 6.9639817171 189.4995764951 B1 B1 (2) + 270 303 6.9941867687 190.3214977336 A2 A2 (4) + 271 251 7.0153464297 190.8972813812 B2 B2 (3) + 272 95 7.0808707816 192.6802896439 A1 A1 (1) + 273 96 7.2620727018 197.6110445664 A1 A1 (1) + 274 176 7.2674302400 197.7568305939 B1 B1 (2) + 275 304 7.2701011811 197.8295105950 A2 A2 (4) + 276 252 7.2726412970 197.8986306622 B2 B2 (3) + 277 305 7.3005041333 198.6568169835 A2 A2 (4) + 278 177 7.3008460866 198.6661220077 B1 B1 (2) + 279 97 7.3018004967 198.6920928250 A1 A1 (1) + 280 253 7.3133405958 199.0061148874 B2 B2 (3) + 281 98 7.4632312484 203.0848469039 A1 A1 (1) + 282 178 7.4943471668 203.9315540891 B1 B1 (2) + 283 254 7.5118908062 204.4089407871 B2 B2 (3) + 284 99 7.5360461939 205.0662423012 A1 A1 (1) + 285 100 7.9815052396 217.1877991842 A1 A1 (1) + 286 101 8.0307732265 218.5284492639 A1 A1 (1) + 287 255 8.0589155961 219.2942420734 B2 B2 (3) + 288 179 8.2483002497 224.4476604940 B1 B1 (2) + 289 256 9.0161066524 245.3407348940 B2 B2 (3) + 290 306 9.0194053279 245.4304964188 A2 A2 (4) + 291 102 9.0264615705 245.6225065415 A1 A1 (1) + 292 180 9.0799903677 247.0790991638 B1 B1 (2) + 293 181 9.1634457950 249.3500367933 B1 B1 (2) + 294 307 9.1645785851 249.3808615798 A2 A2 (4) + 295 103 9.2000293502 250.3455259396 A1 A1 (1) + 296 257 9.2922965039 252.8562428345 B2 B2 (3) + 297 104 9.4435164179 256.9711458930 A1 A1 (1) + 298 182 9.6087855946 261.4683488235 B1 B1 (2) + 299 308 9.6685649969 263.0950290572 A2 A2 (4) + 300 105 9.7681335735 265.8044277719 A1 A1 (1) + 301 258 9.8023950324 266.7367294646 B2 B2 (3) + 302 259 10.0613810059 273.7840960837 B2 B2 (3) + 303 106 10.1804719976 277.0247267184 A1 A1 (1) + 304 183 10.2829119579 279.8122597545 B1 B1 (2) + 305 107 14.5380435492 395.6002769025 A1 A1 (1) + 306 108 14.6039898431 397.3947667908 A1 A1 (1) + 307 260 14.6402958615 398.3827037770 B2 B2 (3) + 308 184 14.9904114239 407.9098325789 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 329.59/ 92.72 seconds. +--executable xvscf finished with status 0 in 92.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24935154 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52975503 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489600 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602764 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5224905 1 147 3.1346857 2 + 2 -1.4876236 1 148 3.1381304 2 + 3 -0.8444521 1 149 3.1953271 2 + 4 -0.7964000 1 150 3.2800335 2 + 5 -0.7116047 1 151 3.3575464 2 + 6 -0.6503050 1 152 3.3685875 2 + 7 -0.6281834 1 153 3.5624848 2 + 8 -0.5987307 1 154 3.7358739 2 + 9 -0.3523588 1 155 3.8425212 2 + 10 -1.5223766 2 156 3.9570554 2 + 11 -0.8201014 2 157 4.1081657 2 + 12 -0.6592032 2 158 4.5741770 2 + 13 -0.6484773 2 159 4.6708251 2 + 14 -0.5971290 2 160 4.8768036 2 + 15 -0.4305430 2 161 5.3436291 2 + 16 -1.4874889 3 162 5.5013265 2 + 17 -0.7943509 3 163 5.5150440 2 + 18 -0.6622564 3 164 5.5464168 2 + 19 -0.6288763 3 165 5.9040565 2 + 20 -0.6101821 3 166 5.9438534 2 + 21 -0.3340422 3 167 6.7425006 2 + 22 -0.6666206 4 168 6.7614400 2 + 23 -0.6195180 4 169 6.7729285 2 + 24 -0.4265158 4 170 6.8347189 2 + 25 0.0082367 1 171 6.9639817 2 + 26 0.0774535 1 172 7.2674302 2 + 27 0.1210255 1 173 7.3008461 2 + 28 0.1576760 1 174 7.4943472 2 + 29 0.2613027 1 175 8.2483002 2 + 30 0.2738367 1 176 9.0799904 2 + 31 0.3533535 1 177 9.1634458 2 + 32 0.3883990 1 178 9.6087856 2 + 33 0.4294578 1 179 10.2829120 2 + 34 0.4688642 1 180 14.9904114 2 + 35 0.5158465 1 181 0.1017554 3 + 36 0.5695287 1 182 0.1317546 3 + 37 0.6018313 1 183 0.1790426 3 + 38 0.6581940 1 184 0.2842313 3 + 39 0.7210174 1 185 0.4218327 3 + 40 0.7722684 1 186 0.4817052 3 + 41 0.7901445 1 187 0.5306443 3 + 42 0.8468803 1 188 0.6600275 3 + 43 0.8922810 1 189 0.6919998 3 + 44 0.8994543 1 190 0.7720499 3 + 45 0.9753179 1 191 0.8231776 3 + 46 1.0970506 1 192 0.8847297 3 + 47 1.1185584 1 193 0.9102372 3 + 48 1.1570332 1 194 0.9473540 3 + 49 1.3023805 1 195 1.0961531 3 + 50 1.3456353 1 196 1.1756948 3 + 51 1.4530635 1 197 1.2754998 3 + 52 1.5075446 1 198 1.4377880 3 + 53 1.6678254 1 199 1.5076551 3 + 54 1.7982628 1 200 1.7649428 3 + 55 1.8393186 1 201 1.8722044 3 + 56 1.9167623 1 202 1.9066698 3 + 57 2.0174293 1 203 2.1573318 3 + 58 2.1989306 1 204 2.2337494 3 + 59 2.2797855 1 205 2.3375765 3 + 60 2.3324599 1 206 2.4007815 3 + 61 2.3992497 1 207 2.4669119 3 + 62 2.4395562 1 208 2.5292730 3 + 63 2.4964952 1 209 2.7823932 3 + 64 2.5287230 1 210 2.8291754 3 + 65 2.6588918 1 211 2.8847233 3 + 66 2.7414966 1 212 2.9297230 3 + 67 2.8234349 1 213 3.0054493 3 + 68 2.8998008 1 214 3.0945692 3 + 69 2.9179840 1 215 3.1718129 3 + 70 3.1258641 1 216 3.2503817 3 + 71 3.1545279 1 217 3.3688508 3 + 72 3.2226508 1 218 3.4548991 3 + 73 3.2984143 1 219 3.6108173 3 + 74 3.3350750 1 220 3.7497252 3 + 75 3.3784763 1 221 3.8916282 3 + 76 3.4441663 1 222 4.0756666 3 + 77 3.5516261 1 223 4.0885054 3 + 78 3.6135135 1 224 4.6324383 3 + 79 3.7946245 1 225 4.6736678 3 + 80 3.8995197 1 226 4.9712182 3 + 81 3.9826315 1 227 5.1005738 3 + 82 4.0557438 1 228 5.5096355 3 + 83 4.1152094 1 229 5.5382644 3 + 84 4.6217576 1 230 5.8565875 3 + 85 4.6370140 1 231 5.9325686 3 + 86 4.8484859 1 232 6.0431269 3 + 87 4.9265143 1 233 6.7444080 3 + 88 5.0445582 1 234 6.7789632 3 + 89 5.1561604 1 235 6.8149360 3 + 90 5.5102590 1 236 6.8741419 3 + 91 5.5386872 1 237 7.0153464 3 + 92 5.6624005 1 238 7.2726413 3 + 93 5.9205020 1 239 7.3133406 3 + 94 5.9394925 1 240 7.5118908 3 + 95 6.3642386 1 241 8.0589156 3 + 96 6.7421664 1 242 9.0161067 3 + 97 6.7822404 1 243 9.2922965 3 + 98 6.8065315 1 244 9.8023950 3 + 99 6.8319603 1 245 10.0613810 3 + 100 6.9602664 1 246 14.6402959 3 + 101 7.0808708 1 247 0.1178026 4 + 102 7.2620727 1 248 0.2252637 4 + 103 7.3018005 1 249 0.4225115 4 + 104 7.4632312 1 250 0.4706017 4 + 105 7.5360462 1 251 0.6156848 4 + 106 7.9815052 1 252 0.8415053 4 + 107 8.0307732 1 253 0.8708221 4 + 108 9.0264616 1 254 0.8894762 4 + 109 9.2000294 1 255 1.0078034 4 + 110 9.4435164 1 256 1.1383471 4 + 111 9.7681336 1 257 1.4648332 4 + 112 10.1804720 1 258 1.7551676 4 + 113 14.5380435 1 259 1.8120235 4 + 114 14.6039898 1 260 1.8696210 4 + 115 0.1027834 2 261 2.2625749 4 + 116 0.1289079 2 262 2.3036561 4 + 117 0.1745074 2 263 2.3961038 4 + 118 0.3937700 2 264 2.5014164 4 + 119 0.4267683 2 265 2.7197114 4 + 120 0.4557816 2 266 2.8812443 4 + 121 0.5456299 2 267 2.9355537 4 + 122 0.5792414 2 268 3.1303303 4 + 123 0.7196484 2 269 3.1977000 4 + 124 0.7482626 2 270 3.2817237 4 + 125 0.8329786 2 271 3.3254557 4 + 126 0.8864093 2 272 3.3719355 4 + 127 0.9404063 2 273 3.5149227 4 + 128 0.9773012 2 274 3.8786800 4 + 129 1.0826640 2 275 4.1049853 4 + 130 1.1971411 2 276 4.6489355 4 + 131 1.2816865 2 277 4.6826620 4 + 132 1.4822919 2 278 5.5094550 4 + 133 1.5182543 2 279 5.5389353 4 + 134 1.7010616 2 280 5.7677862 4 + 135 1.8165944 2 281 5.9076729 4 + 136 1.8612650 2 282 5.9278025 4 + 137 2.1924219 2 283 6.7329532 4 + 138 2.2706368 2 284 6.7455627 4 + 139 2.3262083 2 285 6.7695616 4 + 140 2.3741624 2 286 6.9941868 4 + 141 2.4728060 2 287 7.2701012 4 + 142 2.5094802 2 288 7.3005041 4 + 143 2.6760324 2 289 9.0194053 4 + 144 2.7934858 2 290 9.1645786 4 + 145 2.9109483 2 291 9.6685650 4 + 146 2.9427932 2 +------------------------------------------------------------------------ + -1.5224904832220181 -1.4876235861167209 -0.84445210415566363 -0.79639997469128532 -0.71160470451102820 -0.65030495942444633 -0.62818343344014982 -0.59873074865491294 -0.35235880211161941 -1.5223766152982086 -0.82010138753193940 -0.65920324631520888 -0.64847727764939578 -0.59712895998513171 -0.43054299774841459 -1.4874888948534035 -0.79435093042653948 -0.66225642540674878 -0.62887626627682836 -0.61018212079830558 -0.33404224623513412 -0.66662064373427843 -0.61951804823778156 -0.42651578029670317 8.2366831618591440E-003 7.7453502267264704E-002 0.12102554765571727 0.15767602542496922 0.26130266620770765 0.27383668663678246 0.35335352792403490 0.38839899203178713 0.42945776323920060 0.46886420003169127 0.51584652212021576 0.56952866327189899 0.60183127337218334 0.65819403565399359 0.72101736124789351 0.77226836080612293 0.79014446798604798 0.84688028386588610 0.89228101384336123 0.89945425572239113 0.97531794294538365 1.0970506332687446 1.1185584141550802 1.1570331665797724 1.3023805422411698 1.3456352831751326 1.4530634502550230 1.5075446133157988 1.6678253730679611 1.7982628317591012 1.8393186482252966 1.9167622913051587 2.0174292564861829 2.1989306103341573 2.2797855271169696 2.3324598846988653 2.3992497300698039 2.4395561953925968 2.4964951558878519 2.5287229691711062 2.6588918140612487 2.7414965786274319 2.8234348682595423 2.8998008126412849 2.9179839898056943 3.1258641256360198 3.1545279104090067 3.2226507836474667 3.2984143010167974 3.3350749912485185 3.3784762519188063 3.4441662860528344 3.5516261158481610 3.6135135125183200 3.7946244843334758 3.8995197110994502 3.9826315352748174 4.0557437519813213 4.1152093527530411 4.6217575553706611 4.6370140322055002 4.8484859198912860 4.9265143129675515 5.0445581646902697 5.1561604473388991 5.5102590105751572 5.5386872218019194 5.6624004975712827 5.9205019756906632 5.9394924799107462 6.3642386339240398 6.7421664490857642 6.7822403711388830 6.8065315040045249 6.8319602627048992 6.9602664214406307 7.0808707815954310 7.2620727017655931 7.3018004966644607 7.4632312484299970 7.5360461938570387 7.9815052396130746 8.0307732264688063 9.0264615705477684 9.2000293502005555 9.4435164179485760 9.7681335735358719 10.180471997553873 14.538043549175166 14.603989843118507 0.10278338256482655 0.12890789442659364 0.17450743216581993 0.39376995218230060 0.42676830421708867 0.45578156576543921 0.54562989347632262 0.57924137876890380 0.71964844738048450 0.74826259258091099 0.83297863621158041 0.88640929200202079 0.94040625468800298 0.97730115838400156 1.0826639604206618 1.1971411207696292 1.2816864609488006 1.4822918684670967 1.5182543136487634 1.7010616165300261 1.8165944490369335 1.8612649626553244 2.1924218615265798 2.2706368139524442 2.3262082681394993 2.3741623927167810 2.4728059823467743 2.5094801804209639 2.6760324244198448 2.7934858070885134 2.9109483456461831 2.9427932013185027 3.1346856619760683 3.1381304160687220 3.1953270532684011 3.2800335074170710 3.3575463784905857 3.3685875482616776 3.5624847871994976 3.7358738521644215 3.8425212093803331 3.9570554060091596 4.1081656897356931 4.5741770173864200 4.6708251381109545 4.8768036106142105 5.3436291150320825 5.5013264598856892 5.5150440432402617 5.5464167777008049 5.9040564729649470 5.9438533922888004 6.7425005887290581 6.7614400110798156 6.7729285392253828 6.8347189014493130 6.9639817171173553 7.2674302400172035 7.3008460866292797 7.4943471668215595 8.2483002497401543 9.0799903677010079 9.1634457950142547 9.6087855946146092 10.282911957888423 14.990411423880039 0.10175538549028776 0.13175463452662520 0.17904256010582695 0.28423130416797615 0.42183271315367843 0.48170519213324037 0.53064428158798949 0.66002752539905796 0.69199976950214515 0.77204990834456233 0.82317755706093809 0.88472971121968946 0.91023717881607269 0.94735399901267492 1.0961530807330839 1.1756947640514563 1.2754998063240459 1.4377880221911707 1.5076550532991566 1.7649427764124610 1.8722043555651686 1.9066697526301954 2.1573318497571501 2.2337494447540074 2.3375764618461692 2.4007815362526843 2.4669118983067069 2.5292729920920403 2.7823931875473678 2.8291753582029058 2.8847233355885131 2.9297230056928045 3.0054492971784370 3.0945691774531654 3.1718128968065091 3.2503816663380496 3.3688508158736434 3.4548991069740054 3.6108173349136718 3.7497252092263649 3.8916282079419631 4.0756665992700754 4.0885054151513476 4.6324383171906094 4.6736678377950822 4.9712181565566196 5.1005738126847904 5.5096355225964651 5.5382644043534333 5.8565874604086003 5.9325685905225569 6.0431268617453648 6.7444080181289534 6.7789631738439740 6.8149360093433842 6.8741418909982039 7.0153464296576109 7.2726412969588630 7.3133405958119679 7.5118908062244412 8.0589155960883581 9.0161066524105564 9.2922965039144145 9.8023950323891569 10.061381005851736 14.640295861510939 0.11780262990786305 0.22526365400679313 0.42251148823332818 0.47060167041005341 0.61568484758698783 0.84150531163735343 0.87082212523954494 0.88947620585713649 1.0078033597576901 1.1383470512422145 1.4648331936968058 1.7551676173719961 1.8120234881301365 1.8696210157707236 2.2625749143162013 2.3036561204134864 2.3961037762809934 2.5014163504515796 2.7197114459958995 2.8812443294436028 2.9355537487229335 3.1303302605598984 3.1976999549455014 3.2817236707248112 3.3254557232264768 3.3719354810776623 3.5149226548794350 3.8786800279418343 4.1049852737110299 4.6489354894096833 4.6826619593140073 5.5094550351321336 5.5389352850412301 5.7677861545260836 5.9076728884678937 5.9278025316364200 6.7329532464355770 6.7455627038426087 6.7695615868723875 6.9941867686749806 7.2701011810751739 7.3005041332633445 9.0194053279490500 9.1645785851462893 9.6685649968518756 + @CHECKOUT-I, Total execution time (CPU/WALL): 588.47/ 124.95 seconds. +--executable xvtran finished with status 0 in 125.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328829634170 a.u. + E2(AA) = -0.322676967959 a.u. + E2(AB) = -1.498842175387 a.u. + E2(TOT) = -2.144196111304 a.u. + Total MP2 energy = -1715.473025745475 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09188 [ 21 21 183 183]-0.06673 [ 24 15 247 116] 0.06672 +[ 15 24 116 247] 0.06672 [ 24 21 247 183] 0.06657 [ 21 24 183 247] 0.06657 +[ 15 15 116 116]-0.06265 [ 21 15 183 116]-0.05376 [ 15 21 116 183]-0.05376 +[ 9 24 28 247] 0.04908 [ 24 9 247 28] 0.04908 [ 21 9 183 28]-0.04703 +[ 9 21 28 183]-0.04703 [ 9 9 28 28]-0.04268 [ 9 15 28 116]-0.04038 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237728271. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.79/ 27.58 seconds. +--executable xintprc finished with status 0 in 27.83 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144196111304 a.u. + The total correlation energy is -1.681689927471 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13246546E+00. + Largest element of DIIS residual : 0.13246546E+00. + The total correlation energy is -2.098264617073 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16994716E+00. + Largest element of DIIS residual : 0.37396806E-01. + The total correlation energy is -1.921447793818 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49635500E-01. + Largest element of DIIS residual : 0.15643629E-01. + The total correlation energy is -1.918417424656 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15837885E-01. + Largest element of DIIS residual : 0.79510396E-02. + The total correlation energy is -1.942367607787 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43060304E-02. + Largest element of DIIS residual : -0.38135709E-02. + The total correlation energy is -1.943447616444 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31188527E-02. + Largest element of DIIS residual : 0.22026963E-02. + The total correlation energy is -1.942570097195 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26730968E-02. + Largest element of DIIS residual : -0.15460759E-02. + The total correlation energy is -1.943385241720 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74445057E-03. + Largest element of DIIS residual : 0.52620774E-03. + The total correlation energy is -1.943542086159 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72421892E-03. + Largest element of DIIS residual : 0.38988437E-03. + The total correlation energy is -1.943282510412 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34880749E-03. + Largest element of DIIS residual : -0.26499081E-03. + The total correlation energy is -1.943338949811 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20095614E-03. + Largest element of DIIS residual : -0.18212099E-03. + The total correlation energy is -1.943353473432 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15410854E-03. + Largest element of DIIS residual : -0.94583975E-04. + The total correlation energy is -1.943303654864 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10299435E-03. + Largest element of DIIS residual : -0.67105460E-04. + The total correlation energy is -1.943353923057 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.60438455E-04. + Largest element of DIIS residual : -0.28965909E-04. + The total correlation energy is -1.943341426573 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.29064751E-04. + Largest element of DIIS residual : -0.11364445E-04. + The total correlation energy is -1.943328248576 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.18349469E-04. + Largest element of DIIS residual : 0.80014337E-05. + The total correlation energy is -1.943339974847 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.14946720E-04. + Largest element of DIIS residual : -0.66709713E-05. + The total correlation energy is -1.943339547252 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.98420934E-05. + Largest element of DIIS residual : 0.50441111E-05. + The total correlation energy is -1.943338165580 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.89692270E-05. + Largest element of DIIS residual : 0.27573152E-05. + The total correlation energy is -1.943339435615 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.69045081E-05. + Largest element of DIIS residual : 0.50318180E-05. + The total correlation energy is -1.943338859403 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.28892989E-05. + Largest element of DIIS residual : 0.19757669E-05. + The total correlation energy is -1.943338375854 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.33779760E-05. + Largest element of DIIS residual : 0.15538173E-05. + The total correlation energy is -1.943339067962 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.20462620E-05. + Largest element of DIIS residual : 0.11693186E-05. + The total correlation energy is -1.943338615634 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.80897752E-06. + Largest element of DIIS residual : -0.69352133E-06. + The total correlation energy is -1.943338511133 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.98299385E-06. + Largest element of DIIS residual : 0.51012055E-06. + The total correlation energy is -1.943338667596 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.39015641E-06. + Largest element of DIIS residual : -0.25092978E-06. + The total correlation energy is -1.943338652754 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.28530283E-06. + Largest element of DIIS residual : -0.13979711E-06. + The total correlation energy is -1.943338599329 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.28355143E-06. + Largest element of DIIS residual : -0.10607654E-06. + The total correlation energy is -1.943338734268 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.92825334E-07. + Largest element of DIIS residual : -0.46801973E-07. + Amplitude equations converged in 29iterations. + The total correlation energy is -1.943338696661 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11286 [ 8 32 ] 0.10429 [ 8 29 ]-0.08932 +[ 24 247 ]-0.06363 [ 21 183 ] 0.05954 [ 9 25 ]-0.05453 +[ 22 247 ]-0.05020 [ 12 116 ]-0.04897 [ 8 30 ]-0.04845 +[ 9 28 ] 0.04580 [ 9 29 ]-0.04163 [ 19 183 ]-0.04119 +[ 18 182 ]-0.04006 [ 7 28 ] 0.03800 [ 8 25 ] 0.03682 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904954902. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06534 [ 15 15 116 116]-0.05000 [ 21 21 183 183]-0.04469 +[ 24 15 247 116] 0.04119 [ 15 24 116 247] 0.04119 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03211 [ 21 15 183 116]-0.03144 +[ 15 21 116 183]-0.03144 [ 9 9 28 28]-0.03135 [ 24 8 247 32]-0.02976 +[ 8 24 32 247]-0.02976 [ 21 9 183 28]-0.02926 [ 9 21 28 183]-0.02926 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900660684. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144196111304 -1715.473025745475 DIIS + 1 -1.681689927471 -1715.010519561642 DIIS + 2 -2.098264617073 -1715.427094251243 DIIS + 3 -1.921447793818 -1715.250277427989 DIIS + 4 -1.918417424656 -1715.247247058826 DIIS + 5 -1.942367607787 -1715.271197241958 DIIS + 6 -1.943447616444 -1715.272277250614 DIIS + 7 -1.942570097195 -1715.271399731365 DIIS + 8 -1.943385241720 -1715.272214875891 DIIS + 9 -1.943542086159 -1715.272371720329 DIIS + 10 -1.943282510412 -1715.272112144582 DIIS + 11 -1.943338949811 -1715.272168583981 DIIS + 12 -1.943353473432 -1715.272183107602 DIIS + 13 -1.943303654864 -1715.272133289034 DIIS + 14 -1.943353923057 -1715.272183557227 DIIS + 15 -1.943341426573 -1715.272171060743 DIIS + 16 -1.943328248576 -1715.272157882746 DIIS + 17 -1.943339974847 -1715.272169609017 DIIS + 18 -1.943339547252 -1715.272169181422 DIIS + 19 -1.943338165580 -1715.272167799751 DIIS + 20 -1.943339435615 -1715.272169069786 DIIS + 21 -1.943338859403 -1715.272168493573 DIIS + 22 -1.943338375854 -1715.272168010024 DIIS + 23 -1.943339067962 -1715.272168702132 DIIS + 24 -1.943338615634 -1715.272168249804 DIIS + 25 -1.943338511133 -1715.272168145303 DIIS + 26 -1.943338667596 -1715.272168301766 DIIS + 27 -1.943338652754 -1715.272168286924 DIIS + 28 -1.943338599329 -1715.272168233500 DIIS + 29 -1.943338696661 -1715.272168330832 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272168330832 + E(CCSD + T(CCSD)) = -1715.446579231257 + E(CCSD(T)) = -1715.409704312930 + @CHECKOUT-I, Total execution time (CPU/WALL): 154956.23/ 5069.56 seconds. +--executable xvcc finished with status 0 in 5069.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99226199E-01. + Largest element of DIIS residual : -0.99226199E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10670657E+00. + Largest element of DIIS residual : -0.11528452E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19455027E-01. + Largest element of DIIS residual : 0.11554193E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81650033E-02. + Largest element of DIIS residual : 0.51437859E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80659709E-02. + Largest element of DIIS residual : 0.64651472E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49834229E-02. + Largest element of DIIS residual : 0.33290183E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45531763E-02. + Largest element of DIIS residual : 0.26783936E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23751253E-02. + Largest element of DIIS residual : 0.12874665E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15165694E-02. + Largest element of DIIS residual : 0.65280729E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66063408E-03. + Largest element of DIIS residual : -0.28206488E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31258222E-03. + Largest element of DIIS residual : -0.21613939E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17427277E-03. + Largest element of DIIS residual : -0.15109501E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11807634E-03. + Largest element of DIIS residual : -0.10709330E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85646212E-04. + Largest element of DIIS residual : 0.72269854E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56184175E-04. + Largest element of DIIS residual : 0.60584262E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.62877690E-04. + Largest element of DIIS residual : 0.64342646E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47074991E-04. + Largest element of DIIS residual : 0.35504323E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47131347E-04. + Largest element of DIIS residual : 0.34090528E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32207162E-04. + Largest element of DIIS residual : 0.18454924E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23016063E-04. + Largest element of DIIS residual : 0.97743731E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.11991245E-04. + Largest element of DIIS residual : 0.50786554E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44645817E-05. + Largest element of DIIS residual : 0.27185607E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31391364E-05. + Largest element of DIIS residual : 0.19287255E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15058308E-05. + Largest element of DIIS residual : 0.14722492E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15395570E-05. + Largest element of DIIS residual : 0.11753336E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.10967347E-05. + Largest element of DIIS residual : 0.11045044E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10684550E-05. + Largest element of DIIS residual : 0.86093277E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.81388751E-06. + Largest element of DIIS residual : 0.52072468E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56426592E-06. + Largest element of DIIS residual : 0.33412425E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27354377E-06. + Largest element of DIIS residual : 0.10328308E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16321040E-06. + Largest element of DIIS residual : 0.88769656E-07. + Amplitude equations converged in 31 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8204.90/ 399.36 seconds. +--executable xlambda finished with status 0 in 399.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.031 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328829634170233 0.0000000000D+00 + + + calling reload -8856838943293 -8856838943601 -8856838835515 -8856838740651 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000284 + E(SCF)= -1713.328829634170233 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080623487 -7110.5538700815 A1 A1 (1) + 2 2 -31.8798935908 -867.4960072503 A1 A1 (1) + 3 109 -27.3704623696 -744.7881453754 B1 B1 (2) + 4 185 -27.3589714434 -744.4754613768 B2 B2 (3) + 5 3 -27.3472231696 -744.1557745933 A1 A1 (1) + 6 110 -20.6763124231 -562.6310646442 E B1 (2) + 7 4 -20.6763120536 -562.6310545885 E A1 (1) + 8 186 -20.6423939291 -561.7080954991 E B2 (3) + 9 5 -20.6423938148 -561.7080923880 E A1 (1) + 10 111 -11.3931716258 -310.0239612528 E B1 (2) + 11 6 -11.3931704742 -310.0239299162 E A1 (1) + 12 187 -11.3715176567 -309.4347267974 E B2 (3) + 13 7 -11.3715169482 -309.4347075183 E A1 (1) + 14 8 -4.0810670030 -111.0514788984 A1 A1 (1) + 15 112 -2.6752378191 -72.7969219811 B1 B1 (2) + 16 188 -2.6680508856 -72.6013555794 B2 B2 (3) + 17 9 -2.6494708299 -72.0957665587 A1 A1 (1) + 18 10 -1.5224904832 -41.4290722618 A1 A1 (1) + 19 113 -1.5223766153 -41.4259737581 B1 B1 (2) + 20 11 -1.4876235861 -40.4802957567 A1 A1 (1) + 21 189 -1.4874888949 -40.4766306211 B2 B2 (3) + 22 12 -0.8444521042 -22.9787099691 A1 A1 (1) + 23 114 -0.8201013875 -22.3160932830 B1 B1 (2) + 24 13 -0.7963999747 -21.6711450511 A1 A1 (1) + 25 190 -0.7943509304 -21.6153877220 B2 B2 (3) + 26 14 -0.7116047045 -19.3637484437 A1 A1 (1) + 27 261 -0.6666206437 -18.1396699190 A2 A2 (4) + 28 191 -0.6622564254 -18.0209135009 B2 B2 (3) + 29 115 -0.6592032463 -17.9378322740 B1 B1 (2) + 30 15 -0.6503049594 -17.6956975778 A1 A1 (1) + 31 116 -0.6484772776 -17.6459638283 B1 B1 (2) + 32 192 -0.6288762663 -17.1125931928 B2 B2 (3) + 33 16 -0.6281834334 -17.0937402529 A1 A1 (1) + 34 262 -0.6195180482 -16.8579431338 A2 A2 (4) + 35 193 -0.6101821208 -16.6038996329 B2 B2 (3) + 36 17 -0.5987307487 -16.2922919550 A1 A1 (1) + 37 117 -0.5971289600 -16.2487050694 B1 B1 (2) + 38 118 -0.4305429977 -11.7156705819 B1 B1 (2) + 39 263 -0.4265157803 -11.6060844238 A2 A2 (4) + 40 18 -0.3523588021 -9.5881704586 A1 A1 (1) + 41 194 -0.3340422462 -9.0897516341 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082366832 0.2241315435 A1 A1 (1) + 43 20 0.0774535023 2.1076169459 A1 A1 (1) + 44 195 0.1017553855 2.7689048076 B2 B2 (3) + 45 119 0.1027833826 2.7968780301 B1 B1 (2) + 46 264 0.1178026299 3.2055725280 A2 A2 (4) + 47 21 0.1210255477 3.2932725785 A1 A1 (1) + 48 120 0.1289078944 3.5077621385 B1 B1 (2) + 49 196 0.1317546345 3.5852258748 B2 B2 (3) + 50 22 0.1576760254 4.2905827808 A1 A1 (1) + 51 121 0.1745074322 4.7485886428 B1 B1 (2) + 52 197 0.1790425601 4.8719957480 B2 B2 (3) + 53 265 0.2252636540 6.1297356553 A2 A2 (4) + 54 23 0.2613026662 7.1104070336 A1 A1 (1) + 55 24 0.2738366866 7.4514750691 A1 A1 (1) + 56 198 0.2842313042 7.7343269920 B2 B2 (3) + 57 25 0.3533535279 9.6152383241 A1 A1 (1) + 58 26 0.3883989920 10.5688738844 A1 A1 (1) + 59 122 0.3937699522 10.7150251402 B1 B1 (2) + 60 199 0.4218327132 11.4786516883 B2 B2 (3) + 61 266 0.4225114882 11.4971220972 A2 A2 (4) + 62 123 0.4267683042 11.6129559490 B1 B1 (2) + 63 27 0.4294577632 11.6861398496 A1 A1 (1) + 64 124 0.4557815658 12.4024469327 B1 B1 (2) + 65 28 0.4688642000 12.7584435096 A1 A1 (1) + 66 267 0.4706016704 12.8057224822 A2 A2 (4) + 67 200 0.4817051921 13.1078646689 B2 B2 (3) + 68 29 0.5158465221 14.0368974890 A1 A1 (1) + 69 201 0.5306442816 14.4395649953 B2 B2 (3) + 70 125 0.5456298935 14.8473442259 B1 B1 (2) + 71 30 0.5695286633 15.4976628136 A1 A1 (1) + 72 126 0.5792413788 15.7619592388 B1 B1 (2) + 73 31 0.6018312734 16.3766615218 A1 A1 (1) + 74 268 0.6156848476 16.7536364413 A2 A2 (4) + 75 32 0.6581940357 17.9103702558 A1 A1 (1) + 76 202 0.6600275254 17.9602620482 B2 B2 (3) + 77 203 0.6919997695 18.8302710406 B2 B2 (3) + 78 127 0.7196484474 19.5826298149 B1 B1 (2) + 79 33 0.7210173612 19.6198798550 A1 A1 (1) + 80 128 0.7482625926 20.3612602906 B1 B1 (2) + 81 204 0.7720499083 21.0085460599 B2 B2 (3) + 82 34 0.7722683608 21.0144904536 A1 A1 (1) + 83 35 0.7901444680 21.5009240598 A1 A1 (1) + 84 205 0.8231775571 22.3998001115 B2 B2 (3) + 85 129 0.8329786362 22.6665010340 B1 B1 (2) + 86 269 0.8415053116 22.8985236681 A2 A2 (4) + 87 36 0.8468802839 23.0447840982 A1 A1 (1) + 88 270 0.8708221252 23.6962747231 A2 A2 (4) + 89 206 0.8847297112 24.0747193774 B2 B2 (3) + 90 130 0.8864092920 24.1204230940 B1 B1 (2) + 91 271 0.8894762059 24.2038780628 A2 A2 (4) + 92 37 0.8922810138 24.2802007682 A1 A1 (1) + 93 38 0.8994542557 24.4753946032 A1 A1 (1) + 94 207 0.9102371788 24.7688128577 B2 B2 (3) + 95 131 0.9404062547 25.5897551481 B1 B1 (2) + 96 208 0.9473539990 25.7788128827 B2 B2 (3) + 97 39 0.9753179429 26.5397504824 A1 A1 (1) + 98 132 0.9773011584 26.5937165181 B1 B1 (2) + 99 272 1.0078033598 27.4237236142 A2 A2 (4) + 100 133 1.0826639604 29.4607841204 B1 B1 (2) + 101 209 1.0961530807 29.8278417449 B2 B2 (3) + 102 40 1.0970506333 29.8522653911 A1 A1 (1) + 103 41 1.1185584142 30.4375218629 A1 A1 (1) + 104 273 1.1383470512 30.9759980536 A2 A2 (4) + 105 42 1.1570331666 31.4844731023 A1 A1 (1) + 106 210 1.1756947641 31.9922809860 B2 B2 (3) + 107 134 1.1971411208 32.5758660212 B1 B1 (2) + 108 211 1.2754998063 34.7081142565 B2 B2 (3) + 109 135 1.2816864609 34.8764616875 B1 B1 (2) + 110 43 1.3023805422 35.4395762676 A1 A1 (1) + 111 44 1.3456352832 36.6165976070 A1 A1 (1) + 112 212 1.4377880222 39.1242011198 B2 B2 (3) + 113 45 1.4530634503 39.5398666494 A1 A1 (1) + 114 274 1.4648331937 39.8601376507 A2 A2 (4) + 115 136 1.4822918685 40.3352123436 B1 B1 (2) + 116 46 1.5075446133 41.0223744655 A1 A1 (1) + 117 213 1.5076550533 41.0253796903 B2 B2 (3) + 118 137 1.5182543136 41.3138002274 B1 B1 (2) + 119 47 1.6678253731 45.3838356708 A1 A1 (1) + 120 138 1.7010616165 46.2882398344 B1 B1 (2) + 121 275 1.7551676174 47.7605389676 A2 A2 (4) + 122 214 1.7649427764 48.0265345680 B2 B2 (3) + 123 48 1.7982628318 48.9332193690 A1 A1 (1) + 124 276 1.8120234881 49.3076658653 A2 A2 (4) + 125 139 1.8165944490 49.4320480351 B1 B1 (2) + 126 49 1.8393186482 50.0504049316 A1 A1 (1) + 127 140 1.8612649627 50.6475945078 B1 B1 (2) + 128 277 1.8696210158 50.8749742728 A2 A2 (4) + 129 215 1.8722043556 50.9452705224 B2 B2 (3) + 130 216 1.9066697526 51.8831216560 B2 B2 (3) + 131 50 1.9167622913 52.1577535954 A1 A1 (1) + 132 51 2.0174292565 54.8970409806 A1 A1 (1) + 133 217 2.1573318498 58.7039840848 B2 B2 (3) + 134 141 2.1924218615 59.6588318485 B1 B1 (2) + 135 52 2.1989306103 59.8359439078 A1 A1 (1) + 136 218 2.2337494448 60.7834125607 B2 B2 (3) + 137 278 2.2625749143 61.5677934647 A2 A2 (4) + 138 142 2.2706368140 61.7871689066 B1 B1 (2) + 139 53 2.2797855271 62.0361180482 A1 A1 (1) + 140 279 2.3036561204 62.6856699143 A2 A2 (4) + 141 143 2.3262082681 63.2993450526 B1 B1 (2) + 142 54 2.3324598847 63.4694601877 A1 A1 (1) + 143 219 2.3375764618 63.6086893301 B2 B2 (3) + 144 144 2.3741623927 64.6042431221 B1 B1 (2) + 145 280 2.3961037763 65.2012985226 A2 A2 (4) + 146 55 2.3992497301 65.2869042773 A1 A1 (1) + 147 220 2.4007815363 65.3285868426 B2 B2 (3) + 148 56 2.4395561954 66.3836989587 A1 A1 (1) + 149 221 2.4669118983 67.1280854788 B2 B2 (3) + 150 145 2.4728059823 67.2884716595 B1 B1 (2) + 151 57 2.4964951559 67.9330868431 A1 A1 (1) + 152 281 2.5014163505 68.0669993552 A2 A2 (4) + 153 146 2.5094801804 68.2864273241 B1 B1 (2) + 154 58 2.5287229692 68.8100502265 A1 A1 (1) + 155 222 2.5292729921 68.8250171111 B2 B2 (3) + 156 59 2.6588918141 72.3521245715 A1 A1 (1) + 157 147 2.6760324244 72.8185442917 B1 B1 (2) + 158 282 2.7197114460 74.0071108944 A2 A2 (4) + 159 60 2.7414965786 74.5999144908 A1 A1 (1) + 160 223 2.7823931875 75.7127677959 B2 B2 (3) + 161 148 2.7934858071 76.0146133191 B1 B1 (2) + 162 61 2.8234348683 76.8295687051 A1 A1 (1) + 163 224 2.8291753582 76.9857753779 B2 B2 (3) + 164 283 2.8812443294 78.4026441176 A2 A2 (4) + 165 225 2.8847233356 78.4973126876 B2 B2 (3) + 166 62 2.8998008126 78.9075916964 A1 A1 (1) + 167 149 2.9109483456 79.2109314910 B1 B1 (2) + 168 63 2.9179839898 79.4023811017 A1 A1 (1) + 169 226 2.9297230057 79.7218159637 B2 B2 (3) + 170 284 2.9355537487 79.8804785478 A2 A2 (4) + 171 150 2.9427932013 80.0774740680 B1 B1 (2) + 172 227 3.0054492972 81.7824331148 B2 B2 (3) + 173 228 3.0945691775 84.2075083455 B2 B2 (3) + 174 64 3.1258641256 85.0590871790 A1 A1 (1) + 175 285 3.1303302606 85.1806168887 A2 A2 (4) + 176 151 3.1346856620 85.2991333865 B1 B1 (2) + 177 152 3.1381304161 85.3928699108 B1 B1 (2) + 178 65 3.1545279104 85.8390684161 A1 A1 (1) + 179 229 3.1718128968 86.3094168081 B2 B2 (3) + 180 153 3.1953270533 86.9492695349 B1 B1 (2) + 181 286 3.1976999549 87.0138394722 A2 A2 (4) + 182 66 3.2226507836 87.6927860381 A1 A1 (1) + 183 230 3.2503816663 88.4473817191 B2 B2 (3) + 184 154 3.2800335074 89.2542493352 B1 B1 (2) + 185 287 3.2817236707 89.3002410169 A2 A2 (4) + 186 67 3.2984143010 89.7544161570 A1 A1 (1) + 187 288 3.3254557232 90.4902506644 A2 A2 (4) + 188 68 3.3350749912 90.7520042546 A1 A1 (1) + 189 155 3.3575463785 91.3634817884 B1 B1 (2) + 190 156 3.3685875483 91.6639272922 B1 B1 (2) + 191 231 3.3688508159 91.6710911681 B2 B2 (3) + 192 289 3.3719354811 91.7550291757 A2 A2 (4) + 193 69 3.3784762519 91.9330125988 A1 A1 (1) + 194 70 3.4441662861 93.7205293031 A1 A1 (1) + 195 232 3.4548991070 94.0125842082 B2 B2 (3) + 196 290 3.5149226549 95.6459079833 A2 A2 (4) + 197 71 3.5516261158 96.6446599318 A1 A1 (1) + 198 157 3.5624847872 96.9401394012 B1 B1 (2) + 199 233 3.6108173349 98.2553348877 B2 B2 (3) + 200 72 3.6135135125 98.3287016102 A1 A1 (1) + 201 158 3.7358738522 101.6582957253 B1 B1 (2) + 202 234 3.7497252092 102.0352103129 B2 B2 (3) + 203 73 3.7946244843 103.2569817022 A1 A1 (1) + 204 159 3.8425212094 104.5603178511 B1 B1 (2) + 205 291 3.8786800279 105.5442493262 A2 A2 (4) + 206 235 3.8916282079 105.8965872166 B2 B2 (3) + 207 74 3.8995197111 106.1113259346 A1 A1 (1) + 208 160 3.9570554060 107.6769517880 B1 B1 (2) + 209 75 3.9826315353 108.3729136473 A1 A1 (1) + 210 76 4.0557437520 110.3623982073 A1 A1 (1) + 211 236 4.0756665993 110.9045264433 B2 B2 (3) + 212 237 4.0885054152 111.2538883847 B2 B2 (3) + 213 292 4.1049852737 111.7023281343 A2 A2 (4) + 214 161 4.1081656897 111.7888716541 B1 B1 (2) + 215 77 4.1152093528 111.9805394690 A1 A1 (1) + 216 162 4.5741770174 124.4696845596 B1 B1 (2) + 217 78 4.6217575554 125.7644168210 A1 A1 (1) + 218 238 4.6324383172 126.0550551259 B2 B2 (3) + 219 79 4.6370140322 126.1795666615 A1 A1 (1) + 220 293 4.6489354894 126.5039660042 A2 A2 (4) + 221 163 4.6708251381 127.0996136275 B1 B1 (2) + 222 239 4.6736678378 127.1769674185 B2 B2 (3) + 223 294 4.6826619593 127.4217099075 A2 A2 (4) + 224 80 4.8484859199 131.9340092757 A1 A1 (1) + 225 164 4.8768036106 132.7045728149 B1 B1 (2) + 226 81 4.9265143130 134.0572697957 A1 A1 (1) + 227 240 4.9712181566 135.2737232231 B2 B2 (3) + 228 82 5.0445581647 137.2694063030 A1 A1 (1) + 229 241 5.1005738127 138.7936695770 B2 B2 (3) + 230 83 5.1561604473 140.3062588045 A1 A1 (1) + 231 165 5.3436291150 145.4075405965 B1 B1 (2) + 232 166 5.5013264599 149.6987035085 B1 B1 (2) + 233 295 5.5094550351 149.9198932860 A2 A2 (4) + 234 242 5.5096355226 149.9248045996 B2 B2 (3) + 235 84 5.5102590106 149.9417705701 A1 A1 (1) + 236 167 5.5150440432 150.0719779285 B1 B1 (2) + 237 243 5.5382644044 150.7038360774 B2 B2 (3) + 238 85 5.5386872218 150.7153415251 A1 A1 (1) + 239 296 5.5389352850 150.7220916690 A2 A2 (4) + 240 168 5.5464167777 150.9256734342 B1 B1 (2) + 241 86 5.6624004976 154.0817509038 A1 A1 (1) + 242 297 5.7677861545 156.9494404200 A2 A2 (4) + 243 244 5.8565874604 159.3658468008 B2 B2 (3) + 244 169 5.9040564730 160.6575443011 B1 B1 (2) + 245 298 5.9076728885 160.7559519699 A2 A2 (4) + 246 87 5.9205019757 161.1050491810 A1 A1 (1) + 247 299 5.9278025316 161.3037074078 A2 A2 (4) + 248 245 5.9325685905 161.4333984635 B2 B2 (3) + 249 88 5.9394924799 161.6218070723 A1 A1 (1) + 250 170 5.9438533923 161.7404735310 B1 B1 (2) + 251 246 6.0431268617 164.4418419698 B2 B2 (3) + 252 89 6.3642386339 173.1797375168 A1 A1 (1) + 253 300 6.7329532464 183.2129722030 A2 A2 (4) + 254 90 6.7421664491 183.4636761927 A1 A1 (1) + 255 171 6.7425005887 183.4727685946 B1 B1 (2) + 256 247 6.7444080181 183.5246723873 B2 B2 (3) + 257 301 6.7455627038 183.5560929830 A2 A2 (4) + 258 172 6.7614400111 183.9881364776 B1 B1 (2) + 259 302 6.7695615869 184.2091357903 A2 A2 (4) + 260 173 6.7729285392 184.3007552217 B1 B1 (2) + 261 248 6.7789631738 184.4649659779 B2 B2 (3) + 262 91 6.7822403711 184.5541430500 A1 A1 (1) + 263 92 6.8065315040 185.2151383796 A1 A1 (1) + 264 249 6.8149360093 185.4438365967 B2 B2 (3) + 265 93 6.8319602627 185.9070900820 A1 A1 (1) + 266 174 6.8347189014 185.9821564586 B1 B1 (2) + 267 250 6.8741418910 187.0549105420 B2 B2 (3) + 268 94 6.9602664214 189.3984781600 A1 A1 (1) + 269 175 6.9639817171 189.4995764951 B1 B1 (2) + 270 303 6.9941867687 190.3214977336 A2 A2 (4) + 271 251 7.0153464297 190.8972813812 B2 B2 (3) + 272 95 7.0808707816 192.6802896439 A1 A1 (1) + 273 96 7.2620727018 197.6110445664 A1 A1 (1) + 274 176 7.2674302400 197.7568305939 B1 B1 (2) + 275 304 7.2701011811 197.8295105950 A2 A2 (4) + 276 252 7.2726412970 197.8986306622 B2 B2 (3) + 277 305 7.3005041333 198.6568169835 A2 A2 (4) + 278 177 7.3008460866 198.6661220077 B1 B1 (2) + 279 97 7.3018004967 198.6920928250 A1 A1 (1) + 280 253 7.3133405958 199.0061148874 B2 B2 (3) + 281 98 7.4632312484 203.0848469039 A1 A1 (1) + 282 178 7.4943471668 203.9315540891 B1 B1 (2) + 283 254 7.5118908062 204.4089407871 B2 B2 (3) + 284 99 7.5360461939 205.0662423012 A1 A1 (1) + 285 100 7.9815052396 217.1877991842 A1 A1 (1) + 286 101 8.0307732265 218.5284492639 A1 A1 (1) + 287 255 8.0589155961 219.2942420734 B2 B2 (3) + 288 179 8.2483002497 224.4476604940 B1 B1 (2) + 289 256 9.0161066524 245.3407348940 B2 B2 (3) + 290 306 9.0194053279 245.4304964188 A2 A2 (4) + 291 102 9.0264615705 245.6225065415 A1 A1 (1) + 292 180 9.0799903677 247.0790991638 B1 B1 (2) + 293 181 9.1634457950 249.3500367933 B1 B1 (2) + 294 307 9.1645785851 249.3808615798 A2 A2 (4) + 295 103 9.2000293502 250.3455259396 A1 A1 (1) + 296 257 9.2922965039 252.8562428345 B2 B2 (3) + 297 104 9.4435164179 256.9711458930 A1 A1 (1) + 298 182 9.6087855946 261.4683488235 B1 B1 (2) + 299 308 9.6685649969 263.0950290572 A2 A2 (4) + 300 105 9.7681335735 265.8044277719 A1 A1 (1) + 301 258 9.8023950324 266.7367294646 B2 B2 (3) + 302 259 10.0613810059 273.7840960837 B2 B2 (3) + 303 106 10.1804719976 277.0247267184 A1 A1 (1) + 304 183 10.2829119579 279.8122597545 B1 B1 (2) + 305 107 14.5380435492 395.6002769025 A1 A1 (1) + 306 108 14.6039898431 397.3947667908 A1 A1 (1) + 307 260 14.6402958615 398.3827037770 B2 B2 (3) + 308 184 14.9904114239 407.9098325789 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.50/ 3.10 seconds. +--executable xvscf finished with status 0 in 3.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24935154 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52975503 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489600 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602764 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080623 1 155 2.2706368 2 + 2 -31.8798936 1 156 2.3262083 2 + 3 -27.3472232 1 157 2.3741624 2 + 4 -20.6763121 1 158 2.4728060 2 + 5 -20.6423938 1 159 2.5094802 2 + 6 -11.3931705 1 160 2.6760324 2 + 7 -11.3715169 1 161 2.7934858 2 + 8 -4.0810670 1 162 2.9109483 2 + 9 -2.6494708 1 163 2.9427932 2 + 10 -1.5224905 1 164 3.1346857 2 + 11 -1.4876236 1 165 3.1381304 2 + 12 -0.8444521 1 166 3.1953271 2 + 13 -0.7964000 1 167 3.2800335 2 + 14 -0.7116047 1 168 3.3575464 2 + 15 -0.6503050 1 169 3.3685875 2 + 16 -0.6281834 1 170 3.5624848 2 + 17 -0.5987307 1 171 3.7358739 2 + 18 -0.3523588 1 172 3.8425212 2 + 19 -27.3704624 2 173 3.9570554 2 + 20 -20.6763124 2 174 4.1081657 2 + 21 -11.3931716 2 175 4.5741770 2 + 22 -2.6752378 2 176 4.6708251 2 + 23 -1.5223766 2 177 4.8768036 2 + 24 -0.8201014 2 178 5.3436291 2 + 25 -0.6592032 2 179 5.5013265 2 + 26 -0.6484773 2 180 5.5150440 2 + 27 -0.5971290 2 181 5.5464168 2 + 28 -0.4305430 2 182 5.9040565 2 + 29 -27.3589714 3 183 5.9438534 2 + 30 -20.6423939 3 184 6.7425006 2 + 31 -11.3715177 3 185 6.7614400 2 + 32 -2.6680509 3 186 6.7729285 2 + 33 -1.4874889 3 187 6.8347189 2 + 34 -0.7943509 3 188 6.9639817 2 + 35 -0.6622564 3 189 7.2674302 2 + 36 -0.6288763 3 190 7.3008461 2 + 37 -0.6101821 3 191 7.4943472 2 + 38 -0.3340422 3 192 8.2483002 2 + 39 -0.6666206 4 193 9.0799904 2 + 40 -0.6195180 4 194 9.1634458 2 + 41 -0.4265158 4 195 9.6087856 2 + 42 0.0082367 1 196 10.2829120 2 + 43 0.0774535 1 197 14.9904114 2 + 44 0.1210255 1 198 0.1017554 3 + 45 0.1576760 1 199 0.1317546 3 + 46 0.2613027 1 200 0.1790426 3 + 47 0.2738367 1 201 0.2842313 3 + 48 0.3533535 1 202 0.4218327 3 + 49 0.3883990 1 203 0.4817052 3 + 50 0.4294578 1 204 0.5306443 3 + 51 0.4688642 1 205 0.6600275 3 + 52 0.5158465 1 206 0.6919998 3 + 53 0.5695287 1 207 0.7720499 3 + 54 0.6018313 1 208 0.8231776 3 + 55 0.6581940 1 209 0.8847297 3 + 56 0.7210174 1 210 0.9102372 3 + 57 0.7722684 1 211 0.9473540 3 + 58 0.7901445 1 212 1.0961531 3 + 59 0.8468803 1 213 1.1756948 3 + 60 0.8922810 1 214 1.2754998 3 + 61 0.8994543 1 215 1.4377880 3 + 62 0.9753179 1 216 1.5076551 3 + 63 1.0970506 1 217 1.7649428 3 + 64 1.1185584 1 218 1.8722044 3 + 65 1.1570332 1 219 1.9066698 3 + 66 1.3023805 1 220 2.1573318 3 + 67 1.3456353 1 221 2.2337494 3 + 68 1.4530635 1 222 2.3375765 3 + 69 1.5075446 1 223 2.4007815 3 + 70 1.6678254 1 224 2.4669119 3 + 71 1.7982628 1 225 2.5292730 3 + 72 1.8393186 1 226 2.7823932 3 + 73 1.9167623 1 227 2.8291754 3 + 74 2.0174293 1 228 2.8847233 3 + 75 2.1989306 1 229 2.9297230 3 + 76 2.2797855 1 230 3.0054493 3 + 77 2.3324599 1 231 3.0945692 3 + 78 2.3992497 1 232 3.1718129 3 + 79 2.4395562 1 233 3.2503817 3 + 80 2.4964952 1 234 3.3688508 3 + 81 2.5287230 1 235 3.4548991 3 + 82 2.6588918 1 236 3.6108173 3 + 83 2.7414966 1 237 3.7497252 3 + 84 2.8234349 1 238 3.8916282 3 + 85 2.8998008 1 239 4.0756666 3 + 86 2.9179840 1 240 4.0885054 3 + 87 3.1258641 1 241 4.6324383 3 + 88 3.1545279 1 242 4.6736678 3 + 89 3.2226508 1 243 4.9712182 3 + 90 3.2984143 1 244 5.1005738 3 + 91 3.3350750 1 245 5.5096355 3 + 92 3.3784763 1 246 5.5382644 3 + 93 3.4441663 1 247 5.8565875 3 + 94 3.5516261 1 248 5.9325686 3 + 95 3.6135135 1 249 6.0431269 3 + 96 3.7946245 1 250 6.7444080 3 + 97 3.8995197 1 251 6.7789632 3 + 98 3.9826315 1 252 6.8149360 3 + 99 4.0557438 1 253 6.8741419 3 + 100 4.1152094 1 254 7.0153464 3 + 101 4.6217576 1 255 7.2726413 3 + 102 4.6370140 1 256 7.3133406 3 + 103 4.8484859 1 257 7.5118908 3 + 104 4.9265143 1 258 8.0589156 3 + 105 5.0445582 1 259 9.0161067 3 + 106 5.1561604 1 260 9.2922965 3 + 107 5.5102590 1 261 9.8023950 3 + 108 5.5386872 1 262 10.0613810 3 + 109 5.6624005 1 263 14.6402959 3 + 110 5.9205020 1 264 0.1178026 4 + 111 5.9394925 1 265 0.2252637 4 + 112 6.3642386 1 266 0.4225115 4 + 113 6.7421664 1 267 0.4706017 4 + 114 6.7822404 1 268 0.6156848 4 + 115 6.8065315 1 269 0.8415053 4 + 116 6.8319603 1 270 0.8708221 4 + 117 6.9602664 1 271 0.8894762 4 + 118 7.0808708 1 272 1.0078034 4 + 119 7.2620727 1 273 1.1383471 4 + 120 7.3018005 1 274 1.4648332 4 + 121 7.4632312 1 275 1.7551676 4 + 122 7.5360462 1 276 1.8120235 4 + 123 7.9815052 1 277 1.8696210 4 + 124 8.0307732 1 278 2.2625749 4 + 125 9.0264616 1 279 2.3036561 4 + 126 9.2000294 1 280 2.3961038 4 + 127 9.4435164 1 281 2.5014164 4 + 128 9.7681336 1 282 2.7197114 4 + 129 10.1804720 1 283 2.8812443 4 + 130 14.5380435 1 284 2.9355537 4 + 131 14.6039898 1 285 3.1303303 4 + 132 0.1027834 2 286 3.1977000 4 + 133 0.1289079 2 287 3.2817237 4 + 134 0.1745074 2 288 3.3254557 4 + 135 0.3937700 2 289 3.3719355 4 + 136 0.4267683 2 290 3.5149227 4 + 137 0.4557816 2 291 3.8786800 4 + 138 0.5456299 2 292 4.1049853 4 + 139 0.5792414 2 293 4.6489355 4 + 140 0.7196484 2 294 4.6826620 4 + 141 0.7482626 2 295 5.5094550 4 + 142 0.8329786 2 296 5.5389353 4 + 143 0.8864093 2 297 5.7677862 4 + 144 0.9404063 2 298 5.9076729 4 + 145 0.9773012 2 299 5.9278025 4 + 146 1.0826640 2 300 6.7329532 4 + 147 1.1971411 2 301 6.7455627 4 + 148 1.2816865 2 302 6.7695616 4 + 149 1.4822919 2 303 6.9941868 4 + 150 1.5182543 2 304 7.2701012 4 + 151 1.7010616 2 305 7.3005041 4 + 152 1.8165944 2 306 9.0194053 4 + 153 1.8612650 2 307 9.1645786 4 + 154 2.1924219 2 308 9.6685650 4 +------------------------------------------------------------------------ + -261.30806234869851 -31.879893590793905 -27.347223169598916 -20.676312053599656 -20.642393814788996 -11.393170474244046 -11.371516948246633 -4.0810670029510430 -2.6494708298696357 -1.5224904832220181 -1.4876235861167209 -0.84445210415566363 -0.79639997469128532 -0.71160470451102820 -0.65030495942444633 -0.62818343344014982 -0.59873074865491294 -0.35235880211161941 -27.370462369633344 -20.676312423138128 -11.393171625842358 -2.6752378190757966 -1.5223766152982086 -0.82010138753193940 -0.65920324631520888 -0.64847727764939578 -0.59712895998513171 -0.43054299774841459 -27.358971443430555 -20.642393929118086 -11.371517656740650 -2.6680508856235132 -1.4874888948534035 -0.79435093042653948 -0.66225642540674878 -0.62887626627682836 -0.61018212079830558 -0.33404224623513412 -0.66662064373427843 -0.61951804823778156 -0.42651578029670317 8.2366831618591440E-003 7.7453502267264704E-002 0.12102554765571727 0.15767602542496922 0.26130266620770765 0.27383668663678246 0.35335352792403490 0.38839899203178713 0.42945776323920060 0.46886420003169127 0.51584652212021576 0.56952866327189899 0.60183127337218334 0.65819403565399359 0.72101736124789351 0.77226836080612293 0.79014446798604798 0.84688028386588610 0.89228101384336123 0.89945425572239113 0.97531794294538365 1.0970506332687446 1.1185584141550802 1.1570331665797724 1.3023805422411698 1.3456352831751326 1.4530634502550230 1.5075446133157988 1.6678253730679611 1.7982628317591012 1.8393186482252966 1.9167622913051587 2.0174292564861829 2.1989306103341573 2.2797855271169696 2.3324598846988653 2.3992497300698039 2.4395561953925968 2.4964951558878519 2.5287229691711062 2.6588918140612487 2.7414965786274319 2.8234348682595423 2.8998008126412849 2.9179839898056943 3.1258641256360198 3.1545279104090067 3.2226507836474667 3.2984143010167974 3.3350749912485185 3.3784762519188063 3.4441662860528344 3.5516261158481610 3.6135135125183200 3.7946244843334758 3.8995197110994502 3.9826315352748174 4.0557437519813213 4.1152093527530411 4.6217575553706611 4.6370140322055002 4.8484859198912860 4.9265143129675515 5.0445581646902697 5.1561604473388991 5.5102590105751572 5.5386872218019194 5.6624004975712827 5.9205019756906632 5.9394924799107462 6.3642386339240398 6.7421664490857642 6.7822403711388830 6.8065315040045249 6.8319602627048992 6.9602664214406307 7.0808707815954310 7.2620727017655931 7.3018004966644607 7.4632312484299970 7.5360461938570387 7.9815052396130746 8.0307732264688063 9.0264615705477684 9.2000293502005555 9.4435164179485760 9.7681335735358719 10.180471997553873 14.538043549175166 14.603989843118507 0.10278338256482655 0.12890789442659364 0.17450743216581993 0.39376995218230060 0.42676830421708867 0.45578156576543921 0.54562989347632262 0.57924137876890380 0.71964844738048450 0.74826259258091099 0.83297863621158041 0.88640929200202079 0.94040625468800298 0.97730115838400156 1.0826639604206618 1.1971411207696292 1.2816864609488006 1.4822918684670967 1.5182543136487634 1.7010616165300261 1.8165944490369335 1.8612649626553244 2.1924218615265798 2.2706368139524442 2.3262082681394993 2.3741623927167810 2.4728059823467743 2.5094801804209639 2.6760324244198448 2.7934858070885134 2.9109483456461831 2.9427932013185027 3.1346856619760683 3.1381304160687220 3.1953270532684011 3.2800335074170710 3.3575463784905857 3.3685875482616776 3.5624847871994976 3.7358738521644215 3.8425212093803331 3.9570554060091596 4.1081656897356931 4.5741770173864200 4.6708251381109545 4.8768036106142105 5.3436291150320825 5.5013264598856892 5.5150440432402617 5.5464167777008049 5.9040564729649470 5.9438533922888004 6.7425005887290581 6.7614400110798156 6.7729285392253828 6.8347189014493130 6.9639817171173553 7.2674302400172035 7.3008460866292797 7.4943471668215595 8.2483002497401543 9.0799903677010079 9.1634457950142547 9.6087855946146092 10.282911957888423 14.990411423880039 0.10175538549028776 0.13175463452662520 0.17904256010582695 0.28423130416797615 0.42183271315367843 0.48170519213324037 0.53064428158798949 0.66002752539905796 0.69199976950214515 0.77204990834456233 0.82317755706093809 0.88472971121968946 0.91023717881607269 0.94735399901267492 1.0961530807330839 1.1756947640514563 1.2754998063240459 1.4377880221911707 1.5076550532991566 1.7649427764124610 1.8722043555651686 1.9066697526301954 2.1573318497571501 2.2337494447540074 2.3375764618461692 2.4007815362526843 2.4669118983067069 2.5292729920920403 2.7823931875473678 2.8291753582029058 2.8847233355885131 2.9297230056928045 3.0054492971784370 3.0945691774531654 3.1718128968065091 3.2503816663380496 3.3688508158736434 3.4548991069740054 3.6108173349136718 3.7497252092263649 3.8916282079419631 4.0756665992700754 4.0885054151513476 4.6324383171906094 4.6736678377950822 4.9712181565566196 5.1005738126847904 5.5096355225964651 5.5382644043534333 5.8565874604086003 5.9325685905225569 6.0431268617453648 6.7444080181289534 6.7789631738439740 6.8149360093433842 6.8741418909982039 7.0153464296576109 7.2726412969588630 7.3133405958119679 7.5118908062244412 8.0589155960883581 9.0161066524105564 9.2922965039144145 9.8023950323891569 10.061381005851736 14.640295861510939 0.11780262990786305 0.22526365400679313 0.42251148823332818 0.47060167041005341 0.61568484758698783 0.84150531163735343 0.87082212523954494 0.88947620585713649 1.0078033597576901 1.1383470512422145 1.4648331936968058 1.7551676173719961 1.8120234881301365 1.8696210157707236 2.2625749143162013 2.3036561204134864 2.3961037762809934 2.5014163504515796 2.7197114459958995 2.8812443294436028 2.9355537487229335 3.1303302605598984 3.1976999549455014 3.2817236707248112 3.3254557232264768 3.3719354810776623 3.5149226548794350 3.8786800279418343 4.1049852737110299 4.6489354894096833 4.6826619593140073 5.5094550351321336 5.5389352850412301 5.7677861545260836 5.9076728884678937 5.9278025316364200 6.7329532464355770 6.7455627038426087 6.7695615868723875 6.9941867686749806 7.2701011810751739 7.3005041332633445 9.0194053279490500 9.1645785851462893 9.6685649968518756 + @CHECKOUT-I, Total execution time (CPU/WALL): 669.51/ 137.62 seconds. +--executable xvtran finished with status 0 in 137.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 40.04/ 34.62 seconds. +--executable xintprc finished with status 0 in 34.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.56/ 6.63 seconds. +--executable xfillfc finished with status 0 in 6.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98031 1.98021 1.98016 1.96121 1.96115 1.96050 + 1.96024 1.95067 1.93842 1.93815 1.93791 1.93761 1.93697 1.93432 + 1.93151 1.93137 1.93103 1.92832 1.91598 1.89696 1.88744 1.88275 + 1.87754 0.12839 0.11537 0.11268 0.10241 0.08075 0.07711 0.07318 + 0.07038 0.06316 0.02749 0.02644 0.02600 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01468 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00805 0.00804 0.00801 + 0.00787 0.00753 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00629 0.00622 0.00586 0.00552 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00294 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00048 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1120.25/ 174.34 seconds. +--executable xdens finished with status 0 in 174.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 77.07/ 59.85 seconds. +--executable xanti finished with status 0 in 59.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 910.88/ 29.79 seconds. +--executable xbcktrn finished with status 0 in 29.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2931601490 + C #2 y -2.0440456764 + C #2 z 1.4088890045 + C #3 x 2.7024692973 + C #3 z -0.0788293224 + O #4 y 2.6473965372 + O #4 z -1.7028507713 + O #5 x -3.3169072779 + O #5 z 0.0796309401 + + + FE#1 0.0000000000 0.0000000000 0.2931601490 + C #2 1 0.0000000000 -1.0220228382 0.7044445023 + C #2 2 0.0000000000 1.0220228382 0.7044445023 + C #3 1 1.3512346486 0.0000000000 -0.0394146612 + C #3 2 -1.3512346486 0.0000000000 -0.0394146612 + O #4 1 0.0000000000 1.3236982686 -0.8514253856 + O #4 2 0.0000000000 -1.3236982686 -0.8514253856 + O #5 1 -1.6584536389 0.0000000000 0.0398154701 + O #5 2 1.6584536389 0.0000000000 0.0398154701 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2360404232 + C #2 y -22.5960975497 + C #2 z -1.2531214765 + C #3 x 12.0857188924 + C #3 z -6.2292085555 + O #4 y -93.9373312407 + O #4 z 53.8448883052 + O #5 x 109.4757385008 + O #5 z -7.1265178501 + + + FE#1 0.0000000000 0.0000000000 -39.2360404232 + C #2 1 0.0000000000 -11.2980487748 -0.6265607382 + C #2 2 0.0000000000 11.2980487748 -0.6265607382 + C #3 1 6.0428594462 0.0000000000 -3.1146042778 + C #3 2 -6.0428594462 0.0000000000 -3.1146042778 + O #4 1 0.0000000000 -46.9686656204 26.9224441526 + O #4 2 0.0000000000 46.9686656204 26.9224441526 + O #5 1 54.7378692504 0.0000000000 -3.5632589250 + O #5 2 -54.7378692504 0.0000000000 -3.5632589250 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2228650431 + C #2 y -0.7373469131 + C #2 z 0.5299335557 + C #3 x 0.9971584537 + C #3 z -0.0383637779 + O #4 y 1.1570251483 + O #4 z -0.7484783343 + O #5 x -1.4858851444 + O #5 z 0.0340435133 + + + FE#1 0.0000000000 0.0000000000 0.2228650431 + C #2 1 0.0000000000 -0.3686734566 0.2649667779 + C #2 2 0.0000000000 0.3686734566 0.2649667779 + C #3 1 0.4985792268 0.0000000000 -0.0191818889 + C #3 2 -0.4985792268 0.0000000000 -0.0191818889 + O #4 1 0.0000000000 0.5785125742 -0.3742391671 + O #4 2 0.0000000000 -0.5785125742 -0.3742391671 + O #5 1 -0.7429425722 0.0000000000 0.0170217567 + O #5 2 0.7429425722 0.0000000000 0.0170217567 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01416200 -5.11949004 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.89 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.5061631889 + C #2 y 8.1354111757 + C #2 z 2.9899737975 + C #3 x -0.6972393999 + C #3 z 2.2509029714 + O #4 y 52.6449641707 + O #4 z -30.5362777446 + O #5 x -62.1916449428 + O #5 z 3.7892377868 + + + FE#1 0.0000000000 0.0000000000 21.5061631889 + C #2 1 0.0000000000 4.0677055878 1.4949868988 + C #2 2 0.0000000000 -4.0677055878 1.4949868988 + C #3 1 -0.3486196999 0.0000000000 1.1254514857 + C #3 2 0.3486196999 0.0000000000 1.1254514857 + O #4 1 0.0000000000 26.3224820853 -15.2681388723 + O #4 2 0.0000000000 -26.3224820853 -15.2681388723 + O #5 1 -31.0958224714 0.0000000000 1.8946188934 + O #5 2 31.0958224714 0.0000000000 1.8946188934 + + + Evaluation of 2e integral derivatives required 8080.46 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0001939124 + C #2 y 0.0002210021 + C #2 z -0.0001862631 + C #3 x -0.0000200958 + C #3 z 0.0003783717 + O #4 y -0.0002109875 + O #4 z 0.0001792010 + O #5 x 0.0000752777 + O #5 z -0.0001773972 + + + FE#1 0.0000000000 0.0000000000 -0.0001939124 + C #2 1 0.0000000000 0.0001105011 -0.0000931315 + C #2 2 0.0000000000 -0.0001105011 -0.0000931315 + C #3 1 -0.0000100479 0.0000000000 0.0001891858 + C #3 2 0.0000100479 0.0000000000 0.0001891858 + O #4 1 0.0000000000 -0.0001054937 0.0000896005 + O #4 2 0.0000000000 0.0001054937 0.0000896005 + O #5 1 0.0000376388 0.0000000000 -0.0000886986 + O #5 2 -0.0000376388 0.0000000000 -0.0000886986 + + + Molecular gradient norm 0.615E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69393088 -1.76379668 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8086.28/ 408.74 seconds. +--executable xvdint finished with status 0 in 409.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8983522420651214E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000193912408727 + 0.000000000000000 0.000110501072464 -0.000093131541220 + 0.000000000000000 -0.000110501072464 -0.000093131541220 + -0.000010047901027 0.000000000000000 0.000189185826118 + 0.000010047901027 0.000000000000000 0.000189185826118 + 0.000000000000000 -0.000105493747576 0.000089600514061 + 0.000000000000000 0.000105493747576 0.000089600514061 + 0.000037638848684 0.000000000000000 -0.000088698594703 + -0.000037638848684 0.000000000000000 -0.000088698594703 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000021 + [RC1 ] 3.367348134087366 -0.000139786933974 + [AC1 ] 1.126936946126106 0.000123429918342 + [RC1 ] 3.367348134087366 -0.000139786933974 + [AC1 ] 1.126936946126106 0.000123429918342 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.451990511434962 -0.000015226391974 + [AC2 ] 1.598192193388432 -0.000651872503605 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.451990511434962 -0.000015226391974 + [AC2 ] 1.598192193388432 -0.000651872503605 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.539245690415466 0.000135389136103 + [AO1 ] 1.075975176221727 -0.000159292057287 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.539245690415466 0.000135389136103 + [AO1 ] 1.075975176221727 -0.000159292057287 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617871147348871 0.000039803651947 + [AO2 ] 1.595332804439684 0.000492959563685 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617871147348871 0.000039803651947 + [AO2 ] 1.595332804439684 0.000492959563685 + [D180 ] 3.141592653589793 0.000000000000000 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.025077 -0.034318 -0.016248 0.202051 -0.027028 + AC1 -0.034318 0.282208 -0.000769 -0.173355 0.033667 + RC2 -0.016248 -0.000769 0.974669 0.029885 0.012336 + AC2 0.202051 -0.173355 0.029885 1.156907 -0.194557 + RO1 -0.027028 0.033667 0.012336 -0.194557 1.028383 + AO1 0.056288 -0.043443 0.015887 0.218743 -0.053109 + RO2 0.003767 0.008065 0.018167 -0.062060 -0.001085 + AO2 -0.150342 0.130711 -0.019555 -0.686840 0.145154 + + AO1 RO2 AO2 + RC1 0.056288 0.003767 -0.150342 + AC1 -0.043443 0.008065 0.130711 + RC2 0.015887 0.018167 -0.019555 + AC2 0.218743 -0.062060 -0.686840 + RO1 -0.053109 -0.001085 0.145154 + AO1 0.299898 -0.021634 -0.166679 + RO2 -0.021634 0.988723 0.044636 + AO2 -0.166679 0.044636 0.769814 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.013225 0.000000 -0.000000 0.587521 0.273489 + AC1 -0.460957 0.070394 0.871699 0.065609 0.016521 + RC2 0.015290 -0.000000 -0.000000 0.359563 -0.780982 + AC2 -0.071800 0.627652 0.044676 -0.281925 -0.106528 + RO1 -0.010810 -0.000000 0.000000 -0.526371 -0.381922 + AO1 -0.850612 -0.294469 -0.394851 -0.047426 -0.032439 + RO2 -0.011725 0.000000 -0.000000 -0.337157 0.388078 + AO2 -0.241164 0.717207 -0.286772 0.220811 0.078286 + + 6 7 8 + RC1 0.577719 0.413150 0.274583 + AC1 -0.000000 -0.000000 -0.134636 + RC2 0.290419 -0.418896 0.027037 + AC2 0.000000 0.000000 0.712791 + RO1 0.447532 0.552919 -0.266359 + AO1 0.000000 0.000000 0.174755 + RO2 0.617748 -0.590011 -0.076535 + AO2 -0.000000 -0.000000 -0.538823 + The eigenvalues of the Hessian matrix: + 0.24543 0.25000 0.25000 0.87535 0.98408 1.00000 + 1.00000 1.92082 + Gradients along Hessian eigenvectors: + 0.00000 0.00000 -0.00000 0.00019 0.00007 -0.00000 + -0.00000 -0.00121 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00047. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0001397869 0.0000083828 1.7819238850 1.7819322678 + AC1 0.0001234299 -0.0037888421 64.5687307904 64.5649419483 + RC2 -0.0000152264 -0.0000011856 1.8267147019 1.8267135163 + AC2 -0.0006518725 0.0210063900 91.5696675319 91.5906739219 + RO1 0.0001353891 -0.0000084220 2.9312425705 2.9312341485 + AO1 -0.0001592921 0.0054643066 61.6488364583 61.6543007650 + RO2 0.0000398037 -0.0000011808 2.9728493703 2.9728481895 + AO2 0.0004929596 -0.0157680150 91.4058366132 91.3900685982 +-------------------------------------------------------------------------- + Minimum force: 0.000015226 / RMS force: 0.000305827 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264380677 0.0403451252 0.0510361172 + Rotational constants (in MHz): + 792.5934404353 1209.5165948171 1530.0245165276 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.66809400 + X 0 -0.00000000 0.00000000 1.69406415 + C 6 -0.00000000 -3.04097437 0.77814769 + C 6 0.00000000 3.04097437 0.77814769 + C 6 3.45065804 -0.00000000 -0.76391751 + C 6 -3.45065804 0.00000000 -0.76391751 + O 8 -0.00000000 -4.87507025 1.96187872 + O 8 0.00000000 4.87507025 1.96187872 + O 8 5.61621563 -0.00000000 -0.80437729 + O 8 -5.61621563 0.00000000 -0.80437729 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78193 1.68062 0.00000 + C [ 4] 1.78193 1.68062 3.21843 0.00000 + C [ 5] 1.82671 2.24191 2.56706 2.56706 0.00000 + C [ 6] 1.82671 2.24191 2.56706 2.56706 3.65202 + O [ 7] 2.93123 2.58367 1.15515 4.23557 3.47421 + O [ 8] 2.93123 2.58367 4.23557 1.15515 3.47421 + O [ 9] 2.97285 3.25279 3.48188 3.48188 1.14616 + O [10] 2.97285 3.25279 3.48188 3.48188 4.79803 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47421 0.00000 + O [ 8] 3.47421 5.15955 0.00000 + O [ 9] 4.79803 4.19889 4.19889 0.00000 + O [10] 1.14616 4.19889 4.19889 5.94395 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510361172 0.0403451252 0.0264380677 + Rotational constants (in MHz): + 1530.0245165276 1209.5165948171 792.5934404353 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.14/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.668094003794783 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 586.8388812349 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.36/ 0.13 SECONDS. + @TWOEL-I, 24934947 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489555 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52974903 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82602763 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263002168. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3531.38/ 150.71 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3533.62/ 150.88 seconds. +--executable xvmol finished with status 0 in 150.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.71/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + 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-1713.328866794955275 0.1066782240D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 37 -1713.328866794935266 0.1142508621D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 38 -1713.328866794921623 0.1691553808D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 39 -1713.328866794953001 0.2173753644D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 40 -1713.328866794945725 0.6854104839D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 41 -1713.328866794919350 0.1094674129D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 42 -1713.328866794913893 0.4932292574D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 43 -1713.328866794947544 0.5133165226D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 44 -1713.328866794953456 0.4156333278D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 45 -1713.328866794940268 0.1508829506D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 46 -1713.328866794929354 0.3500297385D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 47 -1713.328866794925716 0.1286470930D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 48 -1713.328866794923442 0.2295525992D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 49 -1713.328866794936175 0.1404496519D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 50 -1713.328866794936175 0.3972001839D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 51 -1713.328866794928899 0.5250333945D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 52 -1713.328866794929809 0.2058494930D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 53 -1713.328866794941177 0.3957070990D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 54 -1713.328866794931173 0.5962254732D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999844 + E(SCF)= -1713.328866794933447 0.1262909777D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080558790 -7110.5536940311 A1 A1 (1) + 2 2 -31.8798919777 -867.4959633570 A1 A1 (1) + 3 109 -27.3704670900 -744.7882738241 B1 B1 (2) + 4 185 -27.3589565577 -744.4750563146 B2 B2 (3) + 5 3 -27.3472262634 -744.1558587789 A1 A1 (1) + 6 110 -20.6763028777 -562.6308048999 E B1 (2) + 7 4 -20.6763025080 -562.6307948390 E A1 (1) + 8 186 -20.6424059421 -561.7084223895 E B2 (3) + 9 5 -20.6424058273 -561.7084192657 E A1 (1) + 10 111 -11.3931669845 -310.0238349542 E B1 (2) + 11 6 -11.3931658329 -310.0238036202 E A1 (1) + 12 187 -11.3715078896 -309.4344610206 E B2 (3) + 13 7 -11.3715071796 -309.4344416997 E A1 (1) + 14 8 -4.0810687856 -111.0515274060 A1 A1 (1) + 15 112 -2.6752418132 -72.7970306657 B1 B1 (2) + 16 188 -2.6680440432 -72.6011693887 B2 B2 (3) + 17 9 -2.6494735831 -72.0958414768 A1 A1 (1) + 18 10 -1.5224746525 -41.4286414871 A1 A1 (1) + 19 113 -1.5223607388 -41.4255417362 B1 B1 (2) + 20 11 -1.4876697367 -40.4815515775 A1 A1 (1) + 21 189 -1.4875351453 -40.4778891590 B2 B2 (3) + 22 12 -0.8444359338 -22.9782699523 A1 A1 (1) + 23 114 -0.8200919514 -22.3158365115 B1 B1 (2) + 24 13 -0.7964029674 -21.6712264871 A1 A1 (1) + 25 190 -0.7943569404 -21.6155512603 B2 B2 (3) + 26 14 -0.7115990259 -19.3635939207 A1 A1 (1) + 27 261 -0.6666144308 -18.1395008566 A2 A2 (4) + 28 191 -0.6622455685 -18.0206180693 B2 B2 (3) + 29 115 -0.6591995669 -17.9377321531 B1 B1 (2) + 30 15 -0.6502815374 -17.6950602315 A1 A1 (1) + 31 116 -0.6484490147 -17.6451947542 B1 B1 (2) + 32 192 -0.6288912430 -17.1130007293 B2 B2 (3) + 33 16 -0.6282080465 -17.0944100092 A1 A1 (1) + 34 262 -0.6195419982 -16.8585948446 A2 A2 (4) + 35 193 -0.6101921656 -16.6041729662 B2 B2 (3) + 36 17 -0.5987712177 -16.2933931738 A1 A1 (1) + 37 117 -0.5971814152 -16.2501324487 B1 B1 (2) + 38 118 -0.4305444959 -11.7157113487 B1 B1 (2) + 39 263 -0.4265156813 -11.6060817287 A2 A2 (4) + 40 18 -0.3524497036 -9.5906440146 A1 A1 (1) + 41 194 -0.3339414283 -9.0870082383 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082253905 0.2238242548 A1 A1 (1) + 43 20 0.0774768596 2.1082525302 A1 A1 (1) + 44 195 0.1017613515 2.7690671523 B2 B2 (3) + 45 119 0.1027867980 2.7969709702 B1 B1 (2) + 46 264 0.1178288492 3.2062859909 A2 A2 (4) + 47 21 0.1210222527 3.2931829181 A1 A1 (1) + 48 120 0.1288406785 3.5059330991 B1 B1 (2) + 49 196 0.1317898664 3.5861845830 B2 B2 (3) + 50 22 0.1576627714 4.2902221194 A1 A1 (1) + 51 121 0.1746188261 4.7516198270 B1 B1 (2) + 52 197 0.1790239479 4.8714892842 B2 B2 (3) + 53 265 0.2251819335 6.1275119263 A2 A2 (4) + 54 23 0.2614410661 7.1141730859 A1 A1 (1) + 55 24 0.2737752559 7.4498034545 A1 A1 (1) + 56 198 0.2842430739 7.7346472620 B2 B2 (3) + 57 25 0.3533281319 9.6145472642 A1 A1 (1) + 58 26 0.3884322358 10.5697784931 A1 A1 (1) + 59 122 0.3937949530 10.7157054469 B1 B1 (2) + 60 199 0.4218330100 11.4786597668 B2 B2 (3) + 61 266 0.4225764407 11.4988895449 A2 A2 (4) + 62 123 0.4267452907 11.6123297191 B1 B1 (2) + 63 27 0.4294507322 11.6859485248 A1 A1 (1) + 64 124 0.4556833765 12.3997750665 B1 B1 (2) + 65 28 0.4688409412 12.7578106048 A1 A1 (1) + 66 267 0.4706787704 12.8078204800 A2 A2 (4) + 67 200 0.4817384180 13.1087687921 B2 B2 (3) + 68 29 0.5158128016 14.0359799067 A1 A1 (1) + 69 201 0.5306289793 14.4391485984 B2 B2 (3) + 70 125 0.5457946927 14.8518286407 B1 B1 (2) + 71 30 0.5695466984 15.4981535731 A1 A1 (1) + 72 126 0.5791516798 15.7595184046 B1 B1 (2) + 73 31 0.6018077428 16.3760212212 A1 A1 (1) + 74 268 0.6157016074 16.7540924976 A2 A2 (4) + 75 32 0.6581818134 17.9100376718 A1 A1 (1) + 76 202 0.6600192748 17.9600375378 B2 B2 (3) + 77 203 0.6919864880 18.8299096319 B2 B2 (3) + 78 127 0.7196778069 19.5834287277 B1 B1 (2) + 79 33 0.7210836881 19.6216847009 A1 A1 (1) + 80 128 0.7482639763 20.3612979427 B1 B1 (2) + 81 204 0.7718555676 21.0032577786 B2 B2 (3) + 82 34 0.7722892270 21.0150582512 A1 A1 (1) + 83 35 0.7899994778 21.4969786766 A1 A1 (1) + 84 205 0.8231992819 22.4003912743 B2 B2 (3) + 85 129 0.8330235089 22.6677220828 B1 B1 (2) + 86 269 0.8414691767 22.8975403871 A2 A2 (4) + 87 36 0.8470863821 23.0503923152 A1 A1 (1) + 88 270 0.8709440805 23.6995932939 A2 A2 (4) + 89 206 0.8848400236 24.0777211308 B2 B2 (3) + 90 130 0.8864079541 24.1203866883 B1 B1 (2) + 91 271 0.8891670377 24.1954651691 A2 A2 (4) + 92 37 0.8923395099 24.2817925263 A1 A1 (1) + 93 38 0.8993681700 24.4730520925 A1 A1 (1) + 94 207 0.9102476443 24.7690976380 B2 B2 (3) + 95 131 0.9405258147 25.5930085410 B1 B1 (2) + 96 208 0.9475915586 25.7852772082 B2 B2 (3) + 97 39 0.9754993651 26.5446872312 A1 A1 (1) + 98 132 0.9771453723 26.5894773621 B1 B1 (2) + 99 272 1.0076794548 27.4203519888 A2 A2 (4) + 100 133 1.0828368490 29.4654886581 B1 B1 (2) + 101 209 1.0961739482 29.8284095780 B2 B2 (3) + 102 40 1.0966016571 29.8400481296 A1 A1 (1) + 103 41 1.1186200871 30.4392000697 A1 A1 (1) + 104 273 1.1385717102 30.9821113358 A2 A2 (4) + 105 42 1.1570676079 31.4854102979 A1 A1 (1) + 106 210 1.1757759666 31.9944906197 B2 B2 (3) + 107 134 1.1965906007 32.5608856073 B1 B1 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1.8722258898 50.9458564984 B2 B2 (3) + 130 216 1.9068923600 51.8891791097 B2 B2 (3) + 131 50 1.9167428367 52.1572242098 A1 A1 (1) + 132 51 2.0173741413 54.8955412188 A1 A1 (1) + 133 217 2.1575689925 58.7104370657 B2 B2 (3) + 134 141 2.1924345765 59.6591778413 B1 B1 (2) + 135 52 2.1988567772 59.8339348059 A1 A1 (1) + 136 218 2.2336575010 60.7809106445 B2 B2 (3) + 137 278 2.2626102402 61.5687547305 A2 A2 (4) + 138 142 2.2707260272 61.7895965218 B1 B1 (2) + 139 53 2.2798087656 62.0367504004 A1 A1 (1) + 140 279 2.3038234406 62.6902229271 A2 A2 (4) + 141 143 2.3260124827 63.2940174588 B1 B1 (2) + 142 54 2.3323686444 63.4669774127 A1 A1 (1) + 143 219 2.3376238120 63.6099777929 B2 B2 (3) + 144 144 2.3743294840 64.6087899081 B1 B1 (2) + 145 280 2.3961389834 65.2022565563 A2 A2 (4) + 146 55 2.3992649888 65.2873194895 A1 A1 (1) + 147 220 2.4007392014 65.3274348535 B2 B2 (3) + 148 56 2.4394344283 66.3803855084 A1 A1 (1) + 149 221 2.4667082280 67.1225433287 B2 B2 (3) + 150 145 2.4731326474 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5.5102656358 149.9419508519 A1 A1 (1) + 236 167 5.5150602192 150.0724181000 B1 B1 (2) + 237 243 5.5382538336 150.7035484331 B2 B2 (3) + 238 85 5.5386758074 150.7150309230 A1 A1 (1) + 239 296 5.5389254189 150.7218231979 A2 A2 (4) + 240 168 5.5463731707 150.9244868265 B1 B1 (2) + 241 86 5.6625080127 154.0846765387 A1 A1 (1) + 242 297 5.7681929786 156.9605106654 A2 A2 (4) + 243 244 5.8566013467 159.3662246662 B2 B2 (3) + 244 169 5.9040215364 160.6565936293 B1 B1 (2) + 245 298 5.9076009976 160.7539957208 A2 A2 (4) + 246 87 5.9205162416 161.1054373772 A1 A1 (1) + 247 299 5.9278312065 161.3044876908 A2 A2 (4) + 248 245 5.9325913113 161.4340167261 B2 B2 (3) + 249 88 5.9395404833 161.6231133119 A1 A1 (1) + 250 170 5.9439360480 161.7427227082 B1 B1 (2) + 251 246 6.0433206661 164.4471156533 B2 B2 (3) + 252 89 6.3643007266 173.1814271436 A1 A1 (1) + 253 300 6.7329478236 183.2128246388 A2 A2 (4) + 254 90 6.7421674836 183.4637043445 A1 A1 (1) + 255 171 6.7424882710 183.4724334118 B1 B1 (2) + 256 247 6.7444054350 183.5246020977 B2 B2 (3) + 257 301 6.7455876875 183.5567728235 A2 A2 (4) + 258 172 6.7616229094 183.9931133945 B1 B1 (2) + 259 302 6.7695470676 184.2087407002 A2 A2 (4) + 260 173 6.7729256038 184.3006753437 B1 B1 (2) + 261 248 6.7789780716 184.4653713657 B2 B2 (3) + 262 91 6.7822729113 184.5550285134 A1 A1 (1) + 263 92 6.8064896668 185.2139999308 A1 A1 (1) + 264 249 6.8150899083 185.4480244006 B2 B2 (3) + 265 93 6.8319734114 185.9074478752 A1 A1 (1) + 266 174 6.8347340171 185.9825677755 B1 B1 (2) + 267 250 6.8740955986 187.0536508630 B2 B2 (3) + 268 94 6.9602835633 189.3989446137 A1 A1 (1) + 269 175 6.9640893752 189.5025060204 B1 B1 (2) + 270 303 6.9946075609 190.3329480720 A2 A2 (4) + 271 251 7.0153706611 190.8979407530 B2 B2 (3) + 272 95 7.0806237934 192.6735687536 A1 A1 (1) + 273 96 7.2620685138 197.6109306072 A1 A1 (1) + 274 176 7.2674480719 197.7573158229 B1 B1 (2) + 275 304 7.2700934327 197.8292997512 A2 A2 (4) + 276 252 7.2726027768 197.8975824743 B2 B2 (3) + 277 305 7.3004867190 198.6563431163 A2 A2 (4) + 278 177 7.3008442929 198.6660731990 B1 B1 (2) + 279 97 7.3017820235 198.6915901452 A1 A1 (1) + 280 253 7.3132845415 199.0045895715 B2 B2 (3) + 281 98 7.4632632200 203.0857168952 A1 A1 (1) + 282 178 7.4943399760 203.9313584166 B1 B1 (2) + 283 254 7.5119207582 204.4097558218 B2 B2 (3) + 284 99 7.5360885626 205.0673952120 A1 A1 (1) + 285 100 7.9813366152 217.1832106793 A1 A1 (1) + 286 101 8.0308240173 218.5298313540 A1 A1 (1) + 287 255 8.0587916051 219.2908681058 B2 B2 (3) + 288 179 8.2482267696 224.4456609965 B1 B1 (2) + 289 256 9.0161322183 245.3414305781 B2 B2 (3) + 290 306 9.0193915639 245.4301218789 A2 A2 (4) + 291 102 9.0264562596 245.6223620233 A1 A1 (1) + 292 180 9.0799610336 247.0783009412 B1 B1 (2) + 293 181 9.1634624636 249.3504903678 B1 B1 (2) + 294 307 9.1645156158 249.3791480978 A2 A2 (4) + 295 103 9.2000729569 250.3467125394 A1 A1 (1) + 296 257 9.2922623350 252.8553130506 B2 B2 (3) + 297 104 9.4433648099 256.9670204278 A1 A1 (1) + 298 182 9.6087923991 261.4685339817 B1 B1 (2) + 299 308 9.6685360308 263.0942408513 A2 A2 (4) + 300 105 9.7682923019 265.8087469911 A1 A1 (1) + 301 258 9.8025184503 266.7400878377 B2 B2 (3) + 302 259 10.0614246162 273.7852827804 B2 B2 (3) + 303 106 10.1803933822 277.0225874847 A1 A1 (1) + 304 183 10.2829265872 279.8126578382 B1 B1 (2) + 305 107 14.5393651332 395.6362390310 A1 A1 (1) + 306 108 14.6041140136 397.3981456401 A1 A1 (1) + 307 260 14.6420008933 398.4291000517 B2 B2 (3) + 308 184 14.9897358665 407.8914497271 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 269.01/ 75.10 seconds. +--executable xvscf finished with status 0 in 75.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934947 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974903 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489555 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602763 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5224747 1 147 3.1345889 2 + 2 -1.4876697 1 148 3.1379819 2 + 3 -0.8444359 1 149 3.1961243 2 + 4 -0.7964030 1 150 3.2798652 2 + 5 -0.7115990 1 151 3.3575008 2 + 6 -0.6502815 1 152 3.3684863 2 + 7 -0.6282080 1 153 3.5620921 2 + 8 -0.5987712 1 154 3.7365587 2 + 9 -0.3524497 1 155 3.8421040 2 + 10 -1.5223607 2 156 3.9568691 2 + 11 -0.8200920 2 157 4.1082066 2 + 12 -0.6591996 2 158 4.5740149 2 + 13 -0.6484490 2 159 4.6708536 2 + 14 -0.5971814 2 160 4.8770251 2 + 15 -0.4305445 2 161 5.3434067 2 + 16 -1.4875351 3 162 5.5013113 2 + 17 -0.7943569 3 163 5.5150602 2 + 18 -0.6622456 3 164 5.5463732 2 + 19 -0.6288912 3 165 5.9040215 2 + 20 -0.6101922 3 166 5.9439360 2 + 21 -0.3339414 3 167 6.7424883 2 + 22 -0.6666144 4 168 6.7616229 2 + 23 -0.6195420 4 169 6.7729256 2 + 24 -0.4265157 4 170 6.8347340 2 + 25 0.0082254 1 171 6.9640894 2 + 26 0.0774769 1 172 7.2674481 2 + 27 0.1210223 1 173 7.3008443 2 + 28 0.1576628 1 174 7.4943400 2 + 29 0.2614411 1 175 8.2482268 2 + 30 0.2737753 1 176 9.0799610 2 + 31 0.3533281 1 177 9.1634625 2 + 32 0.3884322 1 178 9.6087924 2 + 33 0.4294507 1 179 10.2829266 2 + 34 0.4688409 1 180 14.9897359 2 + 35 0.5158128 1 181 0.1017614 3 + 36 0.5695467 1 182 0.1317899 3 + 37 0.6018077 1 183 0.1790239 3 + 38 0.6581818 1 184 0.2842431 3 + 39 0.7210837 1 185 0.4218330 3 + 40 0.7722892 1 186 0.4817384 3 + 41 0.7899995 1 187 0.5306290 3 + 42 0.8470864 1 188 0.6600193 3 + 43 0.8923395 1 189 0.6919865 3 + 44 0.8993682 1 190 0.7718556 3 + 45 0.9754994 1 191 0.8231993 3 + 46 1.0966017 1 192 0.8848400 3 + 47 1.1186201 1 193 0.9102476 3 + 48 1.1570676 1 194 0.9475916 3 + 49 1.3027325 1 195 1.0961739 3 + 50 1.3455591 1 196 1.1757760 3 + 51 1.4531472 1 197 1.2751626 3 + 52 1.5074352 1 198 1.4376703 3 + 53 1.6679995 1 199 1.5076521 3 + 54 1.7983348 1 200 1.7647807 3 + 55 1.8391382 1 201 1.8722259 3 + 56 1.9167428 1 202 1.9068924 3 + 57 2.0173741 1 203 2.1575690 3 + 58 2.1988568 1 204 2.2336575 3 + 59 2.2798088 1 205 2.3376238 3 + 60 2.3323686 1 206 2.4007392 3 + 61 2.3992650 1 207 2.4667082 3 + 62 2.4394344 1 208 2.5292707 3 + 63 2.4966278 1 209 2.7823647 3 + 64 2.5287487 1 210 2.8291135 3 + 65 2.6586974 1 211 2.8847354 3 + 66 2.7414104 1 212 2.9298586 3 + 67 2.8239717 1 213 3.0053573 3 + 68 2.8999560 1 214 3.0943513 3 + 69 2.9177873 1 215 3.1720521 3 + 70 3.1258192 1 216 3.2503496 3 + 71 3.1545669 1 217 3.3689587 3 + 72 3.2223976 1 218 3.4548672 3 + 73 3.2984356 1 219 3.6107530 3 + 74 3.3351503 1 220 3.7498846 3 + 75 3.3782300 1 221 3.8915126 3 + 76 3.4443109 1 222 4.0756696 3 + 77 3.5515940 1 223 4.0883450 3 + 78 3.6137694 1 224 4.6324543 3 + 79 3.7945562 1 225 4.6735859 3 + 80 3.8988765 1 226 4.9713531 3 + 81 3.9812406 1 227 5.1004418 3 + 82 4.0566636 1 228 5.5096438 3 + 83 4.1157572 1 229 5.5382538 3 + 84 4.6216796 1 230 5.8566013 3 + 85 4.6369535 1 231 5.9325913 3 + 86 4.8485306 1 232 6.0433207 3 + 87 4.9264861 1 233 6.7444054 3 + 88 5.0447816 1 234 6.7789781 3 + 89 5.1562456 1 235 6.8150899 3 + 90 5.5102656 1 236 6.8740956 3 + 91 5.5386758 1 237 7.0153707 3 + 92 5.6625080 1 238 7.2726028 3 + 93 5.9205162 1 239 7.3132845 3 + 94 5.9395405 1 240 7.5119208 3 + 95 6.3643007 1 241 8.0587916 3 + 96 6.7421675 1 242 9.0161322 3 + 97 6.7822729 1 243 9.2922623 3 + 98 6.8064897 1 244 9.8025185 3 + 99 6.8319734 1 245 10.0614246 3 + 100 6.9602836 1 246 14.6420009 3 + 101 7.0806238 1 247 0.1178288 4 + 102 7.2620685 1 248 0.2251819 4 + 103 7.3017820 1 249 0.4225764 4 + 104 7.4632632 1 250 0.4706788 4 + 105 7.5360886 1 251 0.6157016 4 + 106 7.9813366 1 252 0.8414692 4 + 107 8.0308240 1 253 0.8709441 4 + 108 9.0264563 1 254 0.8891670 4 + 109 9.2000730 1 255 1.0076795 4 + 110 9.4433648 1 256 1.1385717 4 + 111 9.7682923 1 257 1.4645467 4 + 112 10.1803934 1 258 1.7555572 4 + 113 14.5393651 1 259 1.8121599 4 + 114 14.6041140 1 260 1.8693362 4 + 115 0.1027868 2 261 2.2626102 4 + 116 0.1288407 2 262 2.3038234 4 + 117 0.1746188 2 263 2.3961390 4 + 118 0.3937950 2 264 2.5011675 4 + 119 0.4267453 2 265 2.7199663 4 + 120 0.4556834 2 266 2.8812439 4 + 121 0.5457947 2 267 2.9354788 4 + 122 0.5791517 2 268 3.1299553 4 + 123 0.7196778 2 269 3.1974626 4 + 124 0.7482640 2 270 3.2816332 4 + 125 0.8330235 2 271 3.3254089 4 + 126 0.8864080 2 272 3.3720681 4 + 127 0.9405258 2 273 3.5153523 4 + 128 0.9771454 2 274 3.8785340 4 + 129 1.0828368 2 275 4.1050694 4 + 130 1.1965906 2 276 4.6488684 4 + 131 1.2822185 2 277 4.6826947 4 + 132 1.4823351 2 278 5.5094637 4 + 133 1.5183578 2 279 5.5389254 4 + 134 1.7007554 2 280 5.7681930 4 + 135 1.8166822 2 281 5.9076010 4 + 136 1.8612268 2 282 5.9278312 4 + 137 2.1924346 2 283 6.7329478 4 + 138 2.2707260 2 284 6.7455877 4 + 139 2.3260125 2 285 6.7695471 4 + 140 2.3743295 2 286 6.9946076 4 + 141 2.4731326 2 287 7.2700934 4 + 142 2.5094887 2 288 7.3004867 4 + 143 2.6759059 2 289 9.0193916 4 + 144 2.7932619 2 290 9.1645156 4 + 145 2.9109736 2 291 9.6685360 4 + 146 2.9426003 2 +------------------------------------------------------------------------ + -1.5224746525414086 -1.4876697366846705 -0.84443593383321536 -0.79640296740988592 -0.71159902589688706 -0.65028153737826222 -0.62820804653313245 -0.59877121770388964 -0.35244970362715083 -1.5223607387843192 -0.82009195135143476 -0.65919956693949222 -0.64844901469264393 -0.59718141521097345 -0.43054449590071209 -1.4875351452747498 -0.79435694035039084 -0.66224556849782257 -0.62889124296702448 -0.61019216561415091 -0.33394142828749479 -0.66661443080359406 -0.61954199817126643 -0.42651568125353995 8.2253905113197912E-003 7.7476859563071585E-002 0.12102225269942048 0.15766277136102244 0.26144106609253764 0.27377525592877422 0.35332813193782014 0.38843223579235120 0.42945073218119401 0.46884094120712883 0.51581280159194920 0.56954669835306981 0.60180774275510840 0.65818181341557325 0.72108368812108492 0.77228922698403180 0.78999947781546276 0.84708638206008080 0.89233950987815558 0.89936817003197755 0.97549936513670665 1.0966016571417552 1.1186200871262537 1.1570676078847559 1.3027325195156585 1.3455591312870339 1.4531471614724847 1.5074352311281116 1.6679994709554498 1.7983348011438216 1.8391381913286993 1.9167428367417743 2.0173741412512247 2.1988567771933658 2.2798087656348334 2.3323686443912202 2.3992649888401965 2.4394344283274263 2.4966277548869273 2.5287487462296316 2.6586973890590864 2.7414104458473347 2.8239717334591470 2.8999559779093578 2.9177873013749944 3.1258191639520878 3.1545669372605278 3.2223975870047075 3.2984356382142148 3.3351502586462765 3.3782300294614500 3.4443109295670857 3.5515940387246197 3.6137693975337810 3.7945561587730232 3.8988764871294199 3.9812405699972278 4.0566636095505402 4.1157571984531458 4.6216795515014226 4.6369535210949184 4.8485305676795862 4.9264860775748751 5.0447815523723669 5.1562456348473225 5.5102656358096276 5.5386758073844682 5.6625080126824798 5.9205162416401640 5.9395404833386598 6.3643007265709954 6.7421674836459857 6.7822729113211624 6.8064896667775221 6.8319734113630277 6.9602835633011360 7.0806237934102034 7.2620685138412790 7.3017820235182365 7.4632632200256959 7.5360885625533740 7.9813366151506600 8.0308240173473209 9.0264562596009608 9.2000729569431048 9.4433648098845371 9.7682923019302628 10.180393382155540 14.539365133157938 14.604114013551486 0.10278679804911085 0.12884067846171440 0.17461882614323437 0.39379495299328593 0.42674529068842820 0.45568337648354090 0.54579469269701286 0.57915167975492177 0.71967780688952199 0.74826397627046737 0.83302350893349286 0.88640795411810269 0.94052581468425878 0.97714537225831188 1.0828368490107989 1.1965906006577041 1.2822185003012019 1.4823351474761226 1.5183577709304157 1.7007553556303827 1.8166822361746910 1.8612268167781194 2.1924345765280040 2.2707260271744136 2.3260124826593076 2.3743294840384124 2.4731326473822919 2.5094886811555033 2.6759059474935545 2.7932618873485020 2.9109736425325248 2.9426003095912203 3.1345889324228904 3.1379819389542289 3.1961243161321256 3.2798652424804238 3.3575007991664489 3.3684862625497720 3.5620921075341578 3.7365587179591775 3.8421039547533860 3.9568690651372820 4.1082065683713038 4.5740148974887624 4.6708535776560351 4.8770251203385673 5.3434066682720811 5.5013112525247871 5.5150602192455498 5.5463731706673167 5.9040215364154127 5.9439360480364680 6.7424882709858673 6.7616229094206970 6.7729256037658843 6.8347340170707911 6.9640893751970792 7.2674480718568510 7.3008442929442952 7.4943399759896518 8.2482267695539306 9.0799610335567831 9.1634624635716477 9.6087923990552877 10.282926587192557 14.989735866465960 0.10176135154958470 0.13178986640540141 0.17902394790322460 0.28424307387353359 0.42183301003377960 0.48173841804955919 0.53062897928277053 0.66001927479366040 0.69198648797535056 0.77185556757006102 0.82319928189537106 0.88484002363441705 0.91024764429986560 0.94759155861885735 1.0961739482152422 1.1757759666002394 1.2751626337044819 1.4376703121332242 1.5076521471507769 1.7647806526909608 1.8722258897872428 1.9068923599701846 2.1575689924574175 2.2336575010196569 2.3376238119847716 2.4007392014294648 2.4667082280230113 2.5292706759306438 2.7823646586582349 2.8291135237411194 2.8847353504897986 2.9298585736493452 3.0053573097346402 3.0943512822223198 3.1720520504512462 3.2503496499622164 3.3689586907503459 3.4548672418685884 3.6107530058183590 3.7498845649126991 3.8915126455439055 4.0756696291413839 4.0883449532552785 4.6324542937040816 4.6735858965142061 4.9713531249778269 5.1004418144646273 5.5096437659469055 5.5382538336183895 5.8566013467053777 5.9325913112551465 6.0433206660602279 6.7444054350335003 6.7789780715711592 6.8150899083152430 6.8740955986449332 7.0153706611266768 7.2726027767576005 7.3132845414805843 7.5119207582000929 8.0587916050515815 9.0161322183297958 9.2922623349822349 9.8025184503363700 10.061424616156089 14.642000893334570 0.11782884919094974 0.22518193346476226 0.42257644074570710 0.47067877041624911 0.61570160735140189 0.84146917672468879 0.87094408048078398 0.88916703768625560 1.0076794547959125 1.1385717102412265 1.4645467409066604 1.7555572218068887 1.8121599479334438 1.8693362021562703 2.2626102401871573 2.3038234405624176 2.3961389833744251 2.5011674925078839 2.7199662994404137 2.8812439146668494 2.9354788399582019 3.1299552510818685 3.1974625885710939 3.2816332285731531 3.3254089483372868 3.3720680934509857 3.5153523294315234 3.8785339844933238 4.1050694272635821 4.6488684076237119 4.6826947218327399 5.5094637318968376 5.5389254189063850 5.7681929785828494 5.9076009976322466 5.9278312065099898 6.7329478235508144 6.7455876875221294 6.7695470675770775 6.9946075608946634 7.2700934327068172 7.3004867189637963 9.0193915638587381 9.1645156158368710 9.6685360308164263 + @CHECKOUT-I, Total execution time (CPU/WALL): 590.82/ 125.32 seconds. +--executable xvtran finished with status 0 in 125.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328866794933 a.u. + E2(AA) = -0.322666026836 a.u. + E2(AB) = -1.498807316763 a.u. + E2(TOT) = -2.144139370435 a.u. + Total MP2 energy = -1715.473006165368 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09187 [ 21 21 183 183]-0.06674 [ 24 15 247 116] 0.06673 +[ 15 24 116 247] 0.06673 [ 24 21 247 183] 0.06657 [ 21 24 183 247] 0.06657 +[ 15 15 116 116]-0.06267 [ 21 15 183 116]-0.05377 [ 15 21 116 183]-0.05377 +[ 24 9 247 28] 0.04909 [ 9 24 28 247] 0.04909 [ 21 9 183 28]-0.04704 +[ 9 21 28 183]-0.04704 [ 9 9 28 28]-0.04269 [ 15 9 116 28]-0.04041 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237534343. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 38.16/ 27.32 seconds. +--executable xintprc finished with status 0 in 27.57 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144139370435 a.u. + The total correlation energy is -1.681685364640 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13248904E+00. + Largest element of DIIS residual : 0.13248904E+00. + The total correlation energy is -2.098204957171 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16998825E+00. + Largest element of DIIS residual : 0.37388302E-01. + The total correlation energy is -1.921418338023 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49647170E-01. + Largest element of DIIS residual : 0.15647236E-01. + The total correlation energy is -1.918388045180 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15841550E-01. + Largest element of DIIS residual : 0.79504053E-02. + The total correlation energy is -1.942334686255 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43040369E-02. + Largest element of DIIS residual : -0.37973270E-02. + The total correlation energy is -1.943415012058 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31073487E-02. + Largest element of DIIS residual : 0.22037923E-02. + The total correlation energy is -1.942538355974 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26682374E-02. + Largest element of DIIS residual : -0.15429367E-02. + The total correlation energy is -1.943354003099 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74494596E-03. + Largest element of DIIS residual : 0.52654180E-03. + The total correlation energy is -1.943511052673 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72060981E-03. + Largest element of DIIS residual : 0.39021965E-03. + The total correlation energy is -1.943251192375 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34776328E-03. + Largest element of DIIS residual : -0.26458967E-03. + The total correlation energy is -1.943307914897 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20039487E-03. + Largest element of DIIS residual : -0.18206428E-03. + The total correlation energy is -1.943322300201 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15382788E-03. + Largest element of DIIS residual : -0.94707150E-04. + The total correlation energy is -1.943272625100 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10314145E-03. + Largest element of DIIS residual : -0.66124533E-04. + The total correlation energy is -1.943322718994 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.61326243E-04. + Largest element of DIIS residual : -0.29308270E-04. + The total correlation energy is -1.943310372408 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.29244829E-04. + Largest element of DIIS residual : -0.11459437E-04. + The total correlation energy is -1.943297208211 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.19165070E-04. + Largest element of DIIS residual : 0.78253849E-05. + The total correlation energy is -1.943308901204 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15686439E-04. + Largest element of DIIS residual : 0.66927441E-05. + The total correlation energy is -1.943308448912 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10468277E-04. + Largest element of DIIS residual : 0.54079987E-05. + The total correlation energy is -1.943307056932 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.94913378E-05. + Largest element of DIIS residual : 0.30233240E-05. + The total correlation energy is -1.943308329034 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.72594733E-05. + Largest element of DIIS residual : 0.52101947E-05. + The total correlation energy is -1.943307742251 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.30121922E-05. + Largest element of DIIS residual : 0.21003344E-05. + The total correlation energy is -1.943307232153 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.35597113E-05. + Largest element of DIIS residual : 0.16069733E-05. + The total correlation energy is -1.943307976811 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.21397723E-05. + Largest element of DIIS residual : 0.11596367E-05. + The total correlation energy is -1.943307484756 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.86562505E-06. + Largest element of DIIS residual : -0.72178781E-06. + The total correlation energy is -1.943307368932 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.97305456E-06. + Largest element of DIIS residual : 0.52064438E-06. + The total correlation energy is -1.943307543053 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.39921552E-06. + Largest element of DIIS residual : -0.25406613E-06. + The total correlation energy is -1.943307535050 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.29007807E-06. + Largest element of DIIS residual : -0.13792911E-06. + The total correlation energy is -1.943307480539 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29256925E-06. + Largest element of DIIS residual : -0.10644511E-06. + The total correlation energy is -1.943307619484 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.99084076E-07. + Largest element of DIIS residual : -0.48698036E-07. + Amplitude equations converged in 29iterations. + The total correlation energy is -1.943307579782 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11289 [ 8 32 ] 0.10427 [ 8 29 ]-0.08896 +[ 24 247 ]-0.06362 [ 21 183 ] 0.05942 [ 9 25 ]-0.05444 +[ 22 247 ]-0.05020 [ 12 116 ]-0.04898 [ 8 30 ]-0.04896 +[ 9 28 ] 0.04599 [ 9 29 ]-0.04163 [ 19 183 ]-0.04117 +[ 18 182 ]-0.04006 [ 7 28 ] 0.03800 [ 8 25 ] 0.03698 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904846215. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06534 [ 15 15 116 116]-0.05001 [ 21 21 183 183]-0.04469 +[ 24 15 247 116] 0.04120 [ 15 24 116 247] 0.04120 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03208 [ 21 15 183 116]-0.03145 +[ 15 21 116 183]-0.03145 [ 9 9 28 28]-0.03135 [ 24 8 247 32]-0.02975 +[ 8 24 32 247]-0.02975 [ 21 9 183 28]-0.02927 [ 9 21 28 183]-0.02927 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900580475. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144139370435 -1715.473006165368 DIIS + 1 -1.681685364640 -1715.010552159574 DIIS + 2 -2.098204957171 -1715.427071752105 DIIS + 3 -1.921418338023 -1715.250285132956 DIIS + 4 -1.918388045180 -1715.247254840114 DIIS + 5 -1.942334686255 -1715.271201481189 DIIS + 6 -1.943415012058 -1715.272281806992 DIIS + 7 -1.942538355974 -1715.271405150907 DIIS + 8 -1.943354003099 -1715.272220798032 DIIS + 9 -1.943511052673 -1715.272377847607 DIIS + 10 -1.943251192375 -1715.272117987309 DIIS + 11 -1.943307914897 -1715.272174709830 DIIS + 12 -1.943322300201 -1715.272189095135 DIIS + 13 -1.943272625100 -1715.272139420033 DIIS + 14 -1.943322718994 -1715.272189513927 DIIS + 15 -1.943310372408 -1715.272177167342 DIIS + 16 -1.943297208211 -1715.272164003144 DIIS + 17 -1.943308901204 -1715.272175696138 DIIS + 18 -1.943308448912 -1715.272175243846 DIIS + 19 -1.943307056932 -1715.272173851866 DIIS + 20 -1.943308329034 -1715.272175123968 DIIS + 21 -1.943307742251 -1715.272174537185 DIIS + 22 -1.943307232153 -1715.272174027087 DIIS + 23 -1.943307976811 -1715.272174771744 DIIS + 24 -1.943307484756 -1715.272174279690 DIIS + 25 -1.943307368932 -1715.272174163866 DIIS + 26 -1.943307543053 -1715.272174337986 DIIS + 27 -1.943307535050 -1715.272174329983 DIIS + 28 -1.943307480539 -1715.272174275472 DIIS + 29 -1.943307579782 -1715.272174374715 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272174374715 + E(CCSD + T(CCSD)) = -1715.446577514169 + E(CCSD(T)) = -1715.409704709643 + @CHECKOUT-I, Total execution time (CPU/WALL): 155307.91/ 5080.49 seconds. +--executable xvcc finished with status 0 in 5080.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99250990E-01. + Largest element of DIIS residual : -0.99250990E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10674200E+00. + Largest element of DIIS residual : -0.11533150E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19437126E-01. + Largest element of DIIS residual : 0.11546411E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81605373E-02. + Largest element of DIIS residual : 0.51444193E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80628984E-02. + Largest element of DIIS residual : 0.64653457E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49835630E-02. + Largest element of DIIS residual : 0.33315989E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45553408E-02. + Largest element of DIIS residual : 0.26827573E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23794203E-02. + Largest element of DIIS residual : 0.12912488E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15210892E-02. + Largest element of DIIS residual : 0.65574332E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66370154E-03. + Largest element of DIIS residual : -0.28186188E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31399940E-03. + Largest element of DIIS residual : -0.21607076E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17414488E-03. + Largest element of DIIS residual : -0.15104661E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11800728E-03. + Largest element of DIIS residual : -0.10711131E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85625269E-04. + Largest element of DIIS residual : 0.72468277E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56188855E-04. + Largest element of DIIS residual : 0.60760042E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63077162E-04. + Largest element of DIIS residual : 0.64536051E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47245507E-04. + Largest element of DIIS residual : 0.35678357E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47301547E-04. + Largest element of DIIS residual : 0.34229445E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32349949E-04. + Largest element of DIIS residual : 0.18541957E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23104090E-04. + Largest element of DIIS residual : 0.98201513E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12031339E-04. + Largest element of DIIS residual : 0.50926714E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44773069E-05. + Largest element of DIIS residual : 0.27270591E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31438977E-05. + Largest element of DIIS residual : 0.19309031E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15118266E-05. + Largest element of DIIS residual : 0.14776414E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15415519E-05. + Largest element of DIIS residual : 0.11794540E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11018420E-05. + Largest element of DIIS residual : 0.11109859E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10732464E-05. + Largest element of DIIS residual : 0.86736123E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.81908419E-06. + Largest element of DIIS residual : 0.52692269E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56991836E-06. + Largest element of DIIS residual : 0.33946686E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27754201E-06. + Largest element of DIIS residual : 0.10574900E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16637268E-06. + Largest element of DIIS residual : 0.90791221E-07. + Amplitude equations converged in 31 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8187.02/ 397.34 seconds. +--executable xlambda finished with status 0 in 397.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.061 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328866794933447 0.0000000000D+00 + + + calling reload -8901622989885 -8901622990193 -8901622882107 -8901622787243 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999844 + E(SCF)= -1713.328866794933447 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080558790 -7110.5536940311 A1 A1 (1) + 2 2 -31.8798919777 -867.4959633570 A1 A1 (1) + 3 109 -27.3704670900 -744.7882738241 B1 B1 (2) + 4 185 -27.3589565577 -744.4750563146 B2 B2 (3) + 5 3 -27.3472262634 -744.1558587789 A1 A1 (1) + 6 110 -20.6763028777 -562.6308048999 E B1 (2) + 7 4 -20.6763025080 -562.6307948390 E A1 (1) + 8 186 -20.6424059421 -561.7084223895 E B2 (3) + 9 5 -20.6424058273 -561.7084192657 E A1 (1) + 10 111 -11.3931669845 -310.0238349542 E B1 (2) + 11 6 -11.3931658329 -310.0238036202 E A1 (1) + 12 187 -11.3715078896 -309.4344610206 E B2 (3) + 13 7 -11.3715071796 -309.4344416997 E A1 (1) + 14 8 -4.0810687856 -111.0515274060 A1 A1 (1) + 15 112 -2.6752418132 -72.7970306657 B1 B1 (2) + 16 188 -2.6680440432 -72.6011693887 B2 B2 (3) + 17 9 -2.6494735831 -72.0958414768 A1 A1 (1) + 18 10 -1.5224746525 -41.4286414871 A1 A1 (1) + 19 113 -1.5223607388 -41.4255417362 B1 B1 (2) + 20 11 -1.4876697367 -40.4815515775 A1 A1 (1) + 21 189 -1.4875351453 -40.4778891590 B2 B2 (3) + 22 12 -0.8444359338 -22.9782699523 A1 A1 (1) + 23 114 -0.8200919514 -22.3158365115 B1 B1 (2) + 24 13 -0.7964029674 -21.6712264871 A1 A1 (1) + 25 190 -0.7943569404 -21.6155512603 B2 B2 (3) + 26 14 -0.7115990259 -19.3635939207 A1 A1 (1) + 27 261 -0.6666144308 -18.1395008566 A2 A2 (4) + 28 191 -0.6622455685 -18.0206180693 B2 B2 (3) + 29 115 -0.6591995669 -17.9377321531 B1 B1 (2) + 30 15 -0.6502815374 -17.6950602315 A1 A1 (1) + 31 116 -0.6484490147 -17.6451947542 B1 B1 (2) + 32 192 -0.6288912430 -17.1130007293 B2 B2 (3) + 33 16 -0.6282080465 -17.0944100092 A1 A1 (1) + 34 262 -0.6195419982 -16.8585948446 A2 A2 (4) + 35 193 -0.6101921656 -16.6041729662 B2 B2 (3) + 36 17 -0.5987712177 -16.2933931738 A1 A1 (1) + 37 117 -0.5971814152 -16.2501324487 B1 B1 (2) + 38 118 -0.4305444959 -11.7157113487 B1 B1 (2) + 39 263 -0.4265156813 -11.6060817287 A2 A2 (4) + 40 18 -0.3524497036 -9.5906440146 A1 A1 (1) + 41 194 -0.3339414283 -9.0870082383 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082253905 0.2238242548 A1 A1 (1) + 43 20 0.0774768596 2.1082525302 A1 A1 (1) + 44 195 0.1017613515 2.7690671523 B2 B2 (3) + 45 119 0.1027867980 2.7969709702 B1 B1 (2) + 46 264 0.1178288492 3.2062859909 A2 A2 (4) + 47 21 0.1210222527 3.2931829181 A1 A1 (1) + 48 120 0.1288406785 3.5059330991 B1 B1 (2) + 49 196 0.1317898664 3.5861845830 B2 B2 (3) + 50 22 0.1576627714 4.2902221194 A1 A1 (1) + 51 121 0.1746188261 4.7516198270 B1 B1 (2) + 52 197 0.1790239479 4.8714892842 B2 B2 (3) + 53 265 0.2251819335 6.1275119263 A2 A2 (4) + 54 23 0.2614410661 7.1141730859 A1 A1 (1) + 55 24 0.2737752559 7.4498034545 A1 A1 (1) + 56 198 0.2842430739 7.7346472620 B2 B2 (3) + 57 25 0.3533281319 9.6145472642 A1 A1 (1) + 58 26 0.3884322358 10.5697784931 A1 A1 (1) + 59 122 0.3937949530 10.7157054469 B1 B1 (2) + 60 199 0.4218330100 11.4786597668 B2 B2 (3) + 61 266 0.4225764407 11.4988895449 A2 A2 (4) + 62 123 0.4267452907 11.6123297191 B1 B1 (2) + 63 27 0.4294507322 11.6859485248 A1 A1 (1) + 64 124 0.4556833765 12.3997750665 B1 B1 (2) + 65 28 0.4688409412 12.7578106048 A1 A1 (1) + 66 267 0.4706787704 12.8078204800 A2 A2 (4) + 67 200 0.4817384180 13.1087687921 B2 B2 (3) + 68 29 0.5158128016 14.0359799067 A1 A1 (1) + 69 201 0.5306289793 14.4391485984 B2 B2 (3) + 70 125 0.5457946927 14.8518286407 B1 B1 (2) + 71 30 0.5695466984 15.4981535731 A1 A1 (1) + 72 126 0.5791516798 15.7595184046 B1 B1 (2) + 73 31 0.6018077428 16.3760212212 A1 A1 (1) + 74 268 0.6157016074 16.7540924976 A2 A2 (4) + 75 32 0.6581818134 17.9100376718 A1 A1 (1) + 76 202 0.6600192748 17.9600375378 B2 B2 (3) + 77 203 0.6919864880 18.8299096319 B2 B2 (3) + 78 127 0.7196778069 19.5834287277 B1 B1 (2) + 79 33 0.7210836881 19.6216847009 A1 A1 (1) + 80 128 0.7482639763 20.3612979427 B1 B1 (2) + 81 204 0.7718555676 21.0032577786 B2 B2 (3) + 82 34 0.7722892270 21.0150582512 A1 A1 (1) + 83 35 0.7899994778 21.4969786766 A1 A1 (1) + 84 205 0.8231992819 22.4003912743 B2 B2 (3) + 85 129 0.8330235089 22.6677220828 B1 B1 (2) + 86 269 0.8414691767 22.8975403871 A2 A2 (4) + 87 36 0.8470863821 23.0503923152 A1 A1 (1) + 88 270 0.8709440805 23.6995932939 A2 A2 (4) + 89 206 0.8848400236 24.0777211308 B2 B2 (3) + 90 130 0.8864079541 24.1203866883 B1 B1 (2) + 91 271 0.8891670377 24.1954651691 A2 A2 (4) + 92 37 0.8923395099 24.2817925263 A1 A1 (1) + 93 38 0.8993681700 24.4730520925 A1 A1 (1) + 94 207 0.9102476443 24.7690976380 B2 B2 (3) + 95 131 0.9405258147 25.5930085410 B1 B1 (2) + 96 208 0.9475915586 25.7852772082 B2 B2 (3) + 97 39 0.9754993651 26.5446872312 A1 A1 (1) + 98 132 0.9771453723 26.5894773621 B1 B1 (2) + 99 272 1.0076794548 27.4203519888 A2 A2 (4) + 100 133 1.0828368490 29.4654886581 B1 B1 (2) + 101 209 1.0961739482 29.8284095780 B2 B2 (3) + 102 40 1.0966016571 29.8400481296 A1 A1 (1) + 103 41 1.1186200871 30.4392000697 A1 A1 (1) + 104 273 1.1385717102 30.9821113358 A2 A2 (4) + 105 42 1.1570676079 31.4854102979 A1 A1 (1) + 106 210 1.1757759666 31.9944906197 B2 B2 (3) + 107 134 1.1965906007 32.5608856073 B1 B1 (2) + 108 211 1.2751626337 34.6989393231 B2 B2 (3) + 109 135 1.2822185003 34.8909392143 B1 B1 (2) + 110 43 1.3027325195 35.4491540562 A1 A1 (1) + 111 44 1.3455591313 36.6145254088 A1 A1 (1) + 112 212 1.4376703121 39.1209980663 B2 B2 (3) + 113 45 1.4531471615 39.5421445474 A1 A1 (1) + 114 274 1.4645467409 39.8523428740 A2 A2 (4) + 115 136 1.4823351475 40.3363900253 B1 B1 (2) + 116 46 1.5074352311 41.0193980249 A1 A1 (1) + 117 213 1.5076521472 41.0253006100 B2 B2 (3) + 118 137 1.5183577709 41.3166154432 B1 B1 (2) + 119 47 1.6679994710 45.3885731152 A1 A1 (1) + 120 138 1.7007553556 46.2799060517 B1 B1 (2) + 121 275 1.7555572218 47.7711406432 A2 A2 (4) + 122 214 1.7647806527 48.0221229573 B2 B2 (3) + 123 48 1.7983348011 48.9351777555 A1 A1 (1) + 124 276 1.8121599479 49.3113791253 A2 A2 (4) + 125 139 1.8166822362 49.4344368445 B1 B1 (2) + 126 49 1.8391381913 50.0454944498 A1 A1 (1) + 127 140 1.8612268168 50.6465565057 B1 B1 (2) + 128 277 1.8693362022 50.8672241004 A2 A2 (4) + 129 215 1.8722258898 50.9458564984 B2 B2 (3) + 130 216 1.9068923600 51.8891791097 B2 B2 (3) + 131 50 1.9167428367 52.1572242098 A1 A1 (1) + 132 51 2.0173741413 54.8955412188 A1 A1 (1) + 133 217 2.1575689925 58.7104370657 B2 B2 (3) + 134 141 2.1924345765 59.6591778413 B1 B1 (2) + 135 52 2.1988567772 59.8339348059 A1 A1 (1) + 136 218 2.2336575010 60.7809106445 B2 B2 (3) + 137 278 2.2626102402 61.5687547305 A2 A2 (4) + 138 142 2.2707260272 61.7895965218 B1 B1 (2) + 139 53 2.2798087656 62.0367504004 A1 A1 (1) + 140 279 2.3038234406 62.6902229271 A2 A2 (4) + 141 143 2.3260124827 63.2940174588 B1 B1 (2) + 142 54 2.3323686444 63.4669774127 A1 A1 (1) + 143 219 2.3376238120 63.6099777929 B2 B2 (3) + 144 144 2.3743294840 64.6087899081 B1 B1 (2) + 145 280 2.3961389834 65.2022565563 A2 A2 (4) + 146 55 2.3992649888 65.2873194895 A1 A1 (1) + 147 220 2.4007392014 65.3274348535 B2 B2 (3) + 148 56 2.4394344283 66.3803855084 A1 A1 (1) + 149 221 2.4667082280 67.1225433287 B2 B2 (3) + 150 145 2.4731326474 67.2973606670 B1 B1 (2) + 151 57 2.4966277549 67.9366950453 A1 A1 (1) + 152 281 2.5011674925 68.0602275862 A2 A2 (4) + 153 146 2.5094886812 68.2866586409 B1 B1 (2) + 154 58 2.5287487462 68.8107516559 A1 A1 (1) + 155 222 2.5292706759 68.8249540851 B2 B2 (3) + 156 59 2.6586973891 72.3468339983 A1 A1 (1) + 157 147 2.6759059475 72.8151026796 B1 B1 (2) + 158 282 2.7199662994 74.0140458092 A2 A2 (4) + 159 60 2.7414104458 74.5975706987 A1 A1 (1) + 160 223 2.7823646587 75.7119914854 B2 B2 (3) + 161 148 2.7932618873 76.0085201532 B1 B1 (2) + 162 61 2.8239717335 76.8441775499 A1 A1 (1) + 163 224 2.8291135237 76.9840927766 B2 B2 (3) + 164 283 2.8812439147 78.4026328309 A2 A2 (4) + 165 225 2.8847353505 78.4976396297 B2 B2 (3) + 166 62 2.8999559779 78.9118139580 A1 A1 (1) + 167 149 2.9109736425 79.2116198542 B1 B1 (2) + 168 63 2.9177873014 79.3970289374 A1 A1 (1) + 169 226 2.9298585736 79.7255049553 B2 B2 (3) + 170 284 2.9354788400 79.8784401767 A2 A2 (4) + 171 150 2.9426003096 80.0722252172 B1 B1 (2) + 172 227 3.0053573097 81.7799300092 B2 B2 (3) + 173 228 3.0943512822 84.2015791148 B2 B2 (3) + 174 64 3.1258191640 85.0578637094 A1 A1 (1) + 175 285 3.1299552511 85.1704123620 A2 A2 (4) + 176 151 3.1345889324 85.2965012416 B1 B1 (2) + 177 152 3.1379819390 85.3888296432 B1 B1 (2) + 178 65 3.1545669373 85.8401303908 A1 A1 (1) + 179 229 3.1720520505 86.3159245096 B2 B2 (3) + 180 153 3.1961243161 86.9709641603 B1 B1 (2) + 181 286 3.1974625886 87.0073804048 A2 A2 (4) + 182 66 3.2223975870 87.6858962072 A1 A1 (1) + 183 230 3.2503496500 88.4465105092 B2 B2 (3) + 184 154 3.2798652425 89.2496706135 B1 B1 (2) + 185 287 3.2816332286 89.2977799609 A2 A2 (4) + 186 67 3.2984356382 89.7549967717 A1 A1 (1) + 187 288 3.3254089483 90.4889778550 A2 A2 (4) + 188 68 3.3351502586 90.7540523846 A1 A1 (1) + 189 155 3.3575007992 91.3622415119 B1 B1 (2) + 190 156 3.3684862625 91.6611711679 B1 B1 (2) + 191 231 3.3689586908 91.6740265928 B2 B2 (3) + 192 289 3.3720680935 91.7586377418 A2 A2 (4) + 193 69 3.3782300295 91.9263125451 A1 A1 (1) + 194 70 3.4443109296 93.7244652533 A1 A1 (1) + 195 232 3.4548672419 94.0117171146 B2 B2 (3) + 196 290 3.5153523294 95.6576000222 A2 A2 (4) + 197 71 3.5515940387 96.6437870689 A1 A1 (1) + 198 157 3.5620921075 96.9294540442 B1 B1 (2) + 199 233 3.6107530058 98.2535844040 B2 B2 (3) + 200 72 3.6137693975 98.3356645955 A1 A1 (1) + 201 158 3.7365587180 101.6769318710 B1 B1 (2) + 202 234 3.7498845649 102.0395466016 B2 B2 (3) + 203 73 3.7945561588 103.2551224692 A1 A1 (1) + 204 159 3.8421039548 104.5489637755 B1 B1 (2) + 205 291 3.8785339845 105.5402752820 A2 A2 (4) + 206 235 3.8915126455 105.8934426038 B2 B2 (3) + 207 74 3.8988764871 106.0938229205 A1 A1 (1) + 208 160 3.9568690651 107.6718811951 B1 B1 (2) + 209 75 3.9812405700 108.3350635578 A1 A1 (1) + 210 76 4.0566636096 110.3874288043 A1 A1 (1) + 211 236 4.0756696291 110.9046088903 B2 B2 (3) + 212 237 4.0883449533 111.2495219945 B2 B2 (3) + 213 292 4.1050694273 111.7046180689 A2 A2 (4) + 214 161 4.1082065684 111.7899840183 B1 B1 (2) + 215 77 4.1157571985 111.9954471084 A1 A1 (1) + 216 162 4.5740148975 124.4652730529 B1 B1 (2) + 217 78 4.6216795515 125.7622942278 A1 A1 (1) + 218 238 4.6324542937 126.0554898690 B2 B2 (3) + 219 79 4.6369535211 126.1779200705 A1 A1 (1) + 220 293 4.6488684076 126.5021406160 A2 A2 (4) + 221 163 4.6708535777 127.1003875069 B1 B1 (2) + 222 239 4.6735858965 127.1747376829 B2 B2 (3) + 223 294 4.6826947218 127.4226014209 A2 A2 (4) + 224 80 4.8485305677 131.9352242037 A1 A1 (1) + 225 164 4.8770251203 132.7106004010 B1 B1 (2) + 226 81 4.9264860776 134.0565014717 A1 A1 (1) + 227 240 4.9713531250 135.2773959006 B2 B2 (3) + 228 82 5.0447815524 137.2754849909 A1 A1 (1) + 229 241 5.1004418145 138.7900777228 B2 B2 (3) + 230 83 5.1562456348 140.3085768744 A1 A1 (1) + 231 165 5.3434066683 145.4014875125 B1 B1 (2) + 232 166 5.5013112525 149.6982896952 B1 B1 (2) + 233 295 5.5094637319 149.9201299370 A2 A2 (4) + 234 242 5.5096437659 149.9250289126 B2 B2 (3) + 235 84 5.5102656358 149.9419508519 A1 A1 (1) + 236 167 5.5150602192 150.0724181000 B1 B1 (2) + 237 243 5.5382538336 150.7035484331 B2 B2 (3) + 238 85 5.5386758074 150.7150309230 A1 A1 (1) + 239 296 5.5389254189 150.7218231979 A2 A2 (4) + 240 168 5.5463731707 150.9244868265 B1 B1 (2) + 241 86 5.6625080127 154.0846765387 A1 A1 (1) + 242 297 5.7681929786 156.9605106654 A2 A2 (4) + 243 244 5.8566013467 159.3662246662 B2 B2 (3) + 244 169 5.9040215364 160.6565936293 B1 B1 (2) + 245 298 5.9076009976 160.7539957208 A2 A2 (4) + 246 87 5.9205162416 161.1054373772 A1 A1 (1) + 247 299 5.9278312065 161.3044876908 A2 A2 (4) + 248 245 5.9325913113 161.4340167261 B2 B2 (3) + 249 88 5.9395404833 161.6231133119 A1 A1 (1) + 250 170 5.9439360480 161.7427227082 B1 B1 (2) + 251 246 6.0433206661 164.4471156533 B2 B2 (3) + 252 89 6.3643007266 173.1814271436 A1 A1 (1) + 253 300 6.7329478236 183.2128246388 A2 A2 (4) + 254 90 6.7421674836 183.4637043445 A1 A1 (1) + 255 171 6.7424882710 183.4724334118 B1 B1 (2) + 256 247 6.7444054350 183.5246020977 B2 B2 (3) + 257 301 6.7455876875 183.5567728235 A2 A2 (4) + 258 172 6.7616229094 183.9931133945 B1 B1 (2) + 259 302 6.7695470676 184.2087407002 A2 A2 (4) + 260 173 6.7729256038 184.3006753437 B1 B1 (2) + 261 248 6.7789780716 184.4653713657 B2 B2 (3) + 262 91 6.7822729113 184.5550285134 A1 A1 (1) + 263 92 6.8064896668 185.2139999308 A1 A1 (1) + 264 249 6.8150899083 185.4480244006 B2 B2 (3) + 265 93 6.8319734114 185.9074478752 A1 A1 (1) + 266 174 6.8347340171 185.9825677755 B1 B1 (2) + 267 250 6.8740955986 187.0536508630 B2 B2 (3) + 268 94 6.9602835633 189.3989446137 A1 A1 (1) + 269 175 6.9640893752 189.5025060204 B1 B1 (2) + 270 303 6.9946075609 190.3329480720 A2 A2 (4) + 271 251 7.0153706611 190.8979407530 B2 B2 (3) + 272 95 7.0806237934 192.6735687536 A1 A1 (1) + 273 96 7.2620685138 197.6109306072 A1 A1 (1) + 274 176 7.2674480719 197.7573158229 B1 B1 (2) + 275 304 7.2700934327 197.8292997512 A2 A2 (4) + 276 252 7.2726027768 197.8975824743 B2 B2 (3) + 277 305 7.3004867190 198.6563431163 A2 A2 (4) + 278 177 7.3008442929 198.6660731990 B1 B1 (2) + 279 97 7.3017820235 198.6915901452 A1 A1 (1) + 280 253 7.3132845415 199.0045895715 B2 B2 (3) + 281 98 7.4632632200 203.0857168952 A1 A1 (1) + 282 178 7.4943399760 203.9313584166 B1 B1 (2) + 283 254 7.5119207582 204.4097558218 B2 B2 (3) + 284 99 7.5360885626 205.0673952120 A1 A1 (1) + 285 100 7.9813366152 217.1832106793 A1 A1 (1) + 286 101 8.0308240173 218.5298313540 A1 A1 (1) + 287 255 8.0587916051 219.2908681058 B2 B2 (3) + 288 179 8.2482267696 224.4456609965 B1 B1 (2) + 289 256 9.0161322183 245.3414305781 B2 B2 (3) + 290 306 9.0193915639 245.4301218789 A2 A2 (4) + 291 102 9.0264562596 245.6223620233 A1 A1 (1) + 292 180 9.0799610336 247.0783009412 B1 B1 (2) + 293 181 9.1634624636 249.3504903678 B1 B1 (2) + 294 307 9.1645156158 249.3791480978 A2 A2 (4) + 295 103 9.2000729569 250.3467125394 A1 A1 (1) + 296 257 9.2922623350 252.8553130506 B2 B2 (3) + 297 104 9.4433648099 256.9670204278 A1 A1 (1) + 298 182 9.6087923991 261.4685339817 B1 B1 (2) + 299 308 9.6685360308 263.0942408513 A2 A2 (4) + 300 105 9.7682923019 265.8087469911 A1 A1 (1) + 301 258 9.8025184503 266.7400878377 B2 B2 (3) + 302 259 10.0614246162 273.7852827804 B2 B2 (3) + 303 106 10.1803933822 277.0225874847 A1 A1 (1) + 304 183 10.2829265872 279.8126578382 B1 B1 (2) + 305 107 14.5393651332 395.6362390310 A1 A1 (1) + 306 108 14.6041140136 397.3981456401 A1 A1 (1) + 307 260 14.6420008933 398.4291000517 B2 B2 (3) + 308 184 14.9897358665 407.8914497271 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.55/ 3.13 seconds. +--executable xvscf finished with status 0 in 3.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934947 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974903 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489555 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602763 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080559 1 155 2.2707260 2 + 2 -31.8798920 1 156 2.3260125 2 + 3 -27.3472263 1 157 2.3743295 2 + 4 -20.6763025 1 158 2.4731326 2 + 5 -20.6424058 1 159 2.5094887 2 + 6 -11.3931658 1 160 2.6759059 2 + 7 -11.3715072 1 161 2.7932619 2 + 8 -4.0810688 1 162 2.9109736 2 + 9 -2.6494736 1 163 2.9426003 2 + 10 -1.5224747 1 164 3.1345889 2 + 11 -1.4876697 1 165 3.1379819 2 + 12 -0.8444359 1 166 3.1961243 2 + 13 -0.7964030 1 167 3.2798652 2 + 14 -0.7115990 1 168 3.3575008 2 + 15 -0.6502815 1 169 3.3684863 2 + 16 -0.6282080 1 170 3.5620921 2 + 17 -0.5987712 1 171 3.7365587 2 + 18 -0.3524497 1 172 3.8421040 2 + 19 -27.3704671 2 173 3.9568691 2 + 20 -20.6763029 2 174 4.1082066 2 + 21 -11.3931670 2 175 4.5740149 2 + 22 -2.6752418 2 176 4.6708536 2 + 23 -1.5223607 2 177 4.8770251 2 + 24 -0.8200920 2 178 5.3434067 2 + 25 -0.6591996 2 179 5.5013113 2 + 26 -0.6484490 2 180 5.5150602 2 + 27 -0.5971814 2 181 5.5463732 2 + 28 -0.4305445 2 182 5.9040215 2 + 29 -27.3589566 3 183 5.9439360 2 + 30 -20.6424059 3 184 6.7424883 2 + 31 -11.3715079 3 185 6.7616229 2 + 32 -2.6680440 3 186 6.7729256 2 + 33 -1.4875351 3 187 6.8347340 2 + 34 -0.7943569 3 188 6.9640894 2 + 35 -0.6622456 3 189 7.2674481 2 + 36 -0.6288912 3 190 7.3008443 2 + 37 -0.6101922 3 191 7.4943400 2 + 38 -0.3339414 3 192 8.2482268 2 + 39 -0.6666144 4 193 9.0799610 2 + 40 -0.6195420 4 194 9.1634625 2 + 41 -0.4265157 4 195 9.6087924 2 + 42 0.0082254 1 196 10.2829266 2 + 43 0.0774769 1 197 14.9897359 2 + 44 0.1210223 1 198 0.1017614 3 + 45 0.1576628 1 199 0.1317899 3 + 46 0.2614411 1 200 0.1790239 3 + 47 0.2737753 1 201 0.2842431 3 + 48 0.3533281 1 202 0.4218330 3 + 49 0.3884322 1 203 0.4817384 3 + 50 0.4294507 1 204 0.5306290 3 + 51 0.4688409 1 205 0.6600193 3 + 52 0.5158128 1 206 0.6919865 3 + 53 0.5695467 1 207 0.7718556 3 + 54 0.6018077 1 208 0.8231993 3 + 55 0.6581818 1 209 0.8848400 3 + 56 0.7210837 1 210 0.9102476 3 + 57 0.7722892 1 211 0.9475916 3 + 58 0.7899995 1 212 1.0961739 3 + 59 0.8470864 1 213 1.1757760 3 + 60 0.8923395 1 214 1.2751626 3 + 61 0.8993682 1 215 1.4376703 3 + 62 0.9754994 1 216 1.5076521 3 + 63 1.0966017 1 217 1.7647807 3 + 64 1.1186201 1 218 1.8722259 3 + 65 1.1570676 1 219 1.9068924 3 + 66 1.3027325 1 220 2.1575690 3 + 67 1.3455591 1 221 2.2336575 3 + 68 1.4531472 1 222 2.3376238 3 + 69 1.5074352 1 223 2.4007392 3 + 70 1.6679995 1 224 2.4667082 3 + 71 1.7983348 1 225 2.5292707 3 + 72 1.8391382 1 226 2.7823647 3 + 73 1.9167428 1 227 2.8291135 3 + 74 2.0173741 1 228 2.8847354 3 + 75 2.1988568 1 229 2.9298586 3 + 76 2.2798088 1 230 3.0053573 3 + 77 2.3323686 1 231 3.0943513 3 + 78 2.3992650 1 232 3.1720521 3 + 79 2.4394344 1 233 3.2503496 3 + 80 2.4966278 1 234 3.3689587 3 + 81 2.5287487 1 235 3.4548672 3 + 82 2.6586974 1 236 3.6107530 3 + 83 2.7414104 1 237 3.7498846 3 + 84 2.8239717 1 238 3.8915126 3 + 85 2.8999560 1 239 4.0756696 3 + 86 2.9177873 1 240 4.0883450 3 + 87 3.1258192 1 241 4.6324543 3 + 88 3.1545669 1 242 4.6735859 3 + 89 3.2223976 1 243 4.9713531 3 + 90 3.2984356 1 244 5.1004418 3 + 91 3.3351503 1 245 5.5096438 3 + 92 3.3782300 1 246 5.5382538 3 + 93 3.4443109 1 247 5.8566013 3 + 94 3.5515940 1 248 5.9325913 3 + 95 3.6137694 1 249 6.0433207 3 + 96 3.7945562 1 250 6.7444054 3 + 97 3.8988765 1 251 6.7789781 3 + 98 3.9812406 1 252 6.8150899 3 + 99 4.0566636 1 253 6.8740956 3 + 100 4.1157572 1 254 7.0153707 3 + 101 4.6216796 1 255 7.2726028 3 + 102 4.6369535 1 256 7.3132845 3 + 103 4.8485306 1 257 7.5119208 3 + 104 4.9264861 1 258 8.0587916 3 + 105 5.0447816 1 259 9.0161322 3 + 106 5.1562456 1 260 9.2922623 3 + 107 5.5102656 1 261 9.8025185 3 + 108 5.5386758 1 262 10.0614246 3 + 109 5.6625080 1 263 14.6420009 3 + 110 5.9205162 1 264 0.1178288 4 + 111 5.9395405 1 265 0.2251819 4 + 112 6.3643007 1 266 0.4225764 4 + 113 6.7421675 1 267 0.4706788 4 + 114 6.7822729 1 268 0.6157016 4 + 115 6.8064897 1 269 0.8414692 4 + 116 6.8319734 1 270 0.8709441 4 + 117 6.9602836 1 271 0.8891670 4 + 118 7.0806238 1 272 1.0076795 4 + 119 7.2620685 1 273 1.1385717 4 + 120 7.3017820 1 274 1.4645467 4 + 121 7.4632632 1 275 1.7555572 4 + 122 7.5360886 1 276 1.8121599 4 + 123 7.9813366 1 277 1.8693362 4 + 124 8.0308240 1 278 2.2626102 4 + 125 9.0264563 1 279 2.3038234 4 + 126 9.2000730 1 280 2.3961390 4 + 127 9.4433648 1 281 2.5011675 4 + 128 9.7682923 1 282 2.7199663 4 + 129 10.1803934 1 283 2.8812439 4 + 130 14.5393651 1 284 2.9354788 4 + 131 14.6041140 1 285 3.1299553 4 + 132 0.1027868 2 286 3.1974626 4 + 133 0.1288407 2 287 3.2816332 4 + 134 0.1746188 2 288 3.3254089 4 + 135 0.3937950 2 289 3.3720681 4 + 136 0.4267453 2 290 3.5153523 4 + 137 0.4556834 2 291 3.8785340 4 + 138 0.5457947 2 292 4.1050694 4 + 139 0.5791517 2 293 4.6488684 4 + 140 0.7196778 2 294 4.6826947 4 + 141 0.7482640 2 295 5.5094637 4 + 142 0.8330235 2 296 5.5389254 4 + 143 0.8864080 2 297 5.7681930 4 + 144 0.9405258 2 298 5.9076010 4 + 145 0.9771454 2 299 5.9278312 4 + 146 1.0828368 2 300 6.7329478 4 + 147 1.1965906 2 301 6.7455877 4 + 148 1.2822185 2 302 6.7695471 4 + 149 1.4823351 2 303 6.9946076 4 + 150 1.5183578 2 304 7.2700934 4 + 151 1.7007554 2 305 7.3004867 4 + 152 1.8166822 2 306 9.0193916 4 + 153 1.8612268 2 307 9.1645156 4 + 154 2.1924346 2 308 9.6685360 4 +------------------------------------------------------------------------ + -261.30805587896333 -31.879891977743078 -27.347226263360941 -20.676302507979393 -20.642405827322158 -11.393165832949533 -11.371507179590026 -4.0810687855728709 -2.6494735830604164 -1.5224746525414086 -1.4876697366846705 -0.84443593383321536 -0.79640296740988592 -0.71159902589688706 -0.65028153737826222 -0.62820804653313245 -0.59877121770388964 -0.35244970362715083 -27.370467090038385 -20.676302877711631 -11.393166984455618 -2.6752418131638169 -1.5223607387843192 -0.82009195135143476 -0.65919956693949222 -0.64844901469264393 -0.59718141521097345 -0.43054449590071209 -27.358956557667366 -20.642405942120298 -11.371507889620263 -2.6680440432411672 -1.4875351452747498 -0.79435694035039084 -0.66224556849782257 -0.62889124296702448 -0.61019216561415091 -0.33394142828749479 -0.66661443080359406 -0.61954199817126643 -0.42651568125353995 8.2253905113197912E-003 7.7476859563071585E-002 0.12102225269942048 0.15766277136102244 0.26144106609253764 0.27377525592877422 0.35332813193782014 0.38843223579235120 0.42945073218119401 0.46884094120712883 0.51581280159194920 0.56954669835306981 0.60180774275510840 0.65818181341557325 0.72108368812108492 0.77228922698403180 0.78999947781546276 0.84708638206008080 0.89233950987815558 0.89936817003197755 0.97549936513670665 1.0966016571417552 1.1186200871262537 1.1570676078847559 1.3027325195156585 1.3455591312870339 1.4531471614724847 1.5074352311281116 1.6679994709554498 1.7983348011438216 1.8391381913286993 1.9167428367417743 2.0173741412512247 2.1988567771933658 2.2798087656348334 2.3323686443912202 2.3992649888401965 2.4394344283274263 2.4966277548869273 2.5287487462296316 2.6586973890590864 2.7414104458473347 2.8239717334591470 2.8999559779093578 2.9177873013749944 3.1258191639520878 3.1545669372605278 3.2223975870047075 3.2984356382142148 3.3351502586462765 3.3782300294614500 3.4443109295670857 3.5515940387246197 3.6137693975337810 3.7945561587730232 3.8988764871294199 3.9812405699972278 4.0566636095505402 4.1157571984531458 4.6216795515014226 4.6369535210949184 4.8485305676795862 4.9264860775748751 5.0447815523723669 5.1562456348473225 5.5102656358096276 5.5386758073844682 5.6625080126824798 5.9205162416401640 5.9395404833386598 6.3643007265709954 6.7421674836459857 6.7822729113211624 6.8064896667775221 6.8319734113630277 6.9602835633011360 7.0806237934102034 7.2620685138412790 7.3017820235182365 7.4632632200256959 7.5360885625533740 7.9813366151506600 8.0308240173473209 9.0264562596009608 9.2000729569431048 9.4433648098845371 9.7682923019302628 10.180393382155540 14.539365133157938 14.604114013551486 0.10278679804911085 0.12884067846171440 0.17461882614323437 0.39379495299328593 0.42674529068842820 0.45568337648354090 0.54579469269701286 0.57915167975492177 0.71967780688952199 0.74826397627046737 0.83302350893349286 0.88640795411810269 0.94052581468425878 0.97714537225831188 1.0828368490107989 1.1965906006577041 1.2822185003012019 1.4823351474761226 1.5183577709304157 1.7007553556303827 1.8166822361746910 1.8612268167781194 2.1924345765280040 2.2707260271744136 2.3260124826593076 2.3743294840384124 2.4731326473822919 2.5094886811555033 2.6759059474935545 2.7932618873485020 2.9109736425325248 2.9426003095912203 3.1345889324228904 3.1379819389542289 3.1961243161321256 3.2798652424804238 3.3575007991664489 3.3684862625497720 3.5620921075341578 3.7365587179591775 3.8421039547533860 3.9568690651372820 4.1082065683713038 4.5740148974887624 4.6708535776560351 4.8770251203385673 5.3434066682720811 5.5013112525247871 5.5150602192455498 5.5463731706673167 5.9040215364154127 5.9439360480364680 6.7424882709858673 6.7616229094206970 6.7729256037658843 6.8347340170707911 6.9640893751970792 7.2674480718568510 7.3008442929442952 7.4943399759896518 8.2482267695539306 9.0799610335567831 9.1634624635716477 9.6087923990552877 10.282926587192557 14.989735866465960 0.10176135154958470 0.13178986640540141 0.17902394790322460 0.28424307387353359 0.42183301003377960 0.48173841804955919 0.53062897928277053 0.66001927479366040 0.69198648797535056 0.77185556757006102 0.82319928189537106 0.88484002363441705 0.91024764429986560 0.94759155861885735 1.0961739482152422 1.1757759666002394 1.2751626337044819 1.4376703121332242 1.5076521471507769 1.7647806526909608 1.8722258897872428 1.9068923599701846 2.1575689924574175 2.2336575010196569 2.3376238119847716 2.4007392014294648 2.4667082280230113 2.5292706759306438 2.7823646586582349 2.8291135237411194 2.8847353504897986 2.9298585736493452 3.0053573097346402 3.0943512822223198 3.1720520504512462 3.2503496499622164 3.3689586907503459 3.4548672418685884 3.6107530058183590 3.7498845649126991 3.8915126455439055 4.0756696291413839 4.0883449532552785 4.6324542937040816 4.6735858965142061 4.9713531249778269 5.1004418144646273 5.5096437659469055 5.5382538336183895 5.8566013467053777 5.9325913112551465 6.0433206660602279 6.7444054350335003 6.7789780715711592 6.8150899083152430 6.8740955986449332 7.0153706611266768 7.2726027767576005 7.3132845414805843 7.5119207582000929 8.0587916050515815 9.0161322183297958 9.2922623349822349 9.8025184503363700 10.061424616156089 14.642000893334570 0.11782884919094974 0.22518193346476226 0.42257644074570710 0.47067877041624911 0.61570160735140189 0.84146917672468879 0.87094408048078398 0.88916703768625560 1.0076794547959125 1.1385717102412265 1.4645467409066604 1.7555572218068887 1.8121599479334438 1.8693362021562703 2.2626102401871573 2.3038234405624176 2.3961389833744251 2.5011674925078839 2.7199662994404137 2.8812439146668494 2.9354788399582019 3.1299552510818685 3.1974625885710939 3.2816332285731531 3.3254089483372868 3.3720680934509857 3.5153523294315234 3.8785339844933238 4.1050694272635821 4.6488684076237119 4.6826947218327399 5.5094637318968376 5.5389254189063850 5.7681929785828494 5.9076009976322466 5.9278312065099898 6.7329478235508144 6.7455876875221294 6.7695470675770775 6.9946075608946634 7.2700934327068172 7.3004867189637963 9.0193915638587381 9.1645156158368710 9.6685360308164263 + @CHECKOUT-I, Total execution time (CPU/WALL): 666.93/ 136.78 seconds. +--executable xvtran finished with status 0 in 136.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.15/ 34.31 seconds. +--executable xintprc finished with status 0 in 34.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.62/ 6.67 seconds. +--executable xfillfc finished with status 0 in 6.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98030 1.98021 1.98016 1.96121 1.96115 1.96050 + 1.96024 1.95067 1.93843 1.93815 1.93791 1.93761 1.93697 1.93431 + 1.93152 1.93137 1.93103 1.92833 1.91599 1.89695 1.88745 1.88279 + 1.87751 0.12835 0.11537 0.11269 0.10242 0.08077 0.07711 0.07315 + 0.07036 0.06317 0.02748 0.02644 0.02600 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01467 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00753 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00629 0.00622 0.00586 0.00553 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00293 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1123.82/ 174.24 seconds. +--executable xdens finished with status 0 in 174.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 77.08/ 59.76 seconds. +--executable xanti finished with status 0 in 59.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 898.51/ 29.36 seconds. +--executable xbcktrn finished with status 0 in 29.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2928532215 + C #2 y -2.0450143141 + C #2 z 1.4081823944 + C #3 x 2.7025874302 + C #3 z -0.0740254712 + O #4 y 2.6483361796 + O #4 z -1.7021323173 + O #5 x -3.3169342882 + O #5 z 0.0751221726 + + + FE#1 0.0000000000 0.0000000000 0.2928532215 + C #2 1 0.0000000000 -1.0225071571 0.7040911972 + C #2 2 0.0000000000 1.0225071571 0.7040911972 + C #3 1 1.3512937151 0.0000000000 -0.0370127356 + C #3 2 -1.3512937151 0.0000000000 -0.0370127356 + O #4 1 0.0000000000 1.3241680898 -0.8510661587 + O #4 2 0.0000000000 -1.3241680898 -0.8510661587 + O #5 1 -1.6584671441 0.0000000000 0.0375610863 + O #5 2 1.6584671441 0.0000000000 0.0375610863 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2194364742 + C #2 y -22.5792990423 + C #2 z -1.2333752194 + C #3 x 12.0788182582 + C #3 z -6.3430189023 + O #4 y -93.9539119663 + O #4 z 53.8245629007 + O #5 x 109.4793376000 + O #5 z -7.0287323049 + + + FE#1 0.0000000000 0.0000000000 -39.2194364742 + C #2 1 0.0000000000 -11.2896495212 -0.6166876097 + C #2 2 0.0000000000 11.2896495212 -0.6166876097 + C #3 1 6.0394091291 0.0000000000 -3.1715094512 + C #3 2 -6.0394091291 0.0000000000 -3.1715094512 + O #4 1 0.0000000000 -46.9769559831 26.9122814504 + O #4 2 0.0000000000 46.9769559831 26.9122814504 + O #5 1 54.7396688000 0.0000000000 -3.5143661524 + O #5 2 -54.7396688000 0.0000000000 -3.5143661524 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2228160204 + C #2 y -0.7375958955 + C #2 z 0.5295493088 + C #3 x 0.9972374269 + C #3 z -0.0363269305 + O #4 y 1.1573204925 + O #4 z -0.7480811931 + O #5 x -1.4859029102 + O #5 z 0.0320427944 + + + FE#1 0.0000000000 0.0000000000 0.2228160204 + C #2 1 0.0000000000 -0.3687979478 0.2647746544 + C #2 2 0.0000000000 0.3687979478 0.2647746544 + C #3 1 0.4986187134 0.0000000000 -0.0181634652 + C #3 2 -0.4986187134 0.0000000000 -0.0181634652 + O #4 1 0.0000000000 0.5786602462 -0.3740405966 + O #4 2 0.0000000000 -0.5786602462 -0.3740405966 + O #5 1 -0.7429514551 0.0000000000 0.0160213972 + O #5 2 0.7429514551 0.0000000000 0.0160213972 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01477040 -5.12103644 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.99 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.4956444113 + C #2 y 8.1266647520 + C #2 z 2.9785334656 + C #3 x -0.6926371279 + C #3 z 2.3194477829 + O #4 y 52.6545572751 + O #4 z -30.5238108721 + O #5 x -62.1936998709 + O #5 z 3.7301852123 + + + FE#1 0.0000000000 0.0000000000 21.4956444113 + C #2 1 0.0000000000 4.0633323760 1.4892667328 + C #2 2 0.0000000000 -4.0633323760 1.4892667328 + C #3 1 -0.3463185640 0.0000000000 1.1597238914 + C #3 2 0.3463185640 0.0000000000 1.1597238914 + O #4 1 0.0000000000 26.3272786376 -15.2619054360 + O #4 2 0.0000000000 -26.3272786376 -15.2619054360 + O #5 1 -31.0968499355 0.0000000000 1.8650926061 + O #5 2 31.0968499355 0.0000000000 1.8650926061 + + + Evaluation of 2e integral derivatives required 8081.67 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000041931 + C #2 y 0.0000644329 + C #2 z -0.0000328320 + C #3 x -0.0001175395 + C #3 z -0.0000060057 + O #4 y -0.0000575557 + O #4 z 0.0000404129 + O #5 x 0.0001248516 + O #5 z 0.0000026179 + + + FE#1 0.0000000000 0.0000000000 -0.0000041931 + C #2 1 0.0000000000 0.0000322164 -0.0000164160 + C #2 2 0.0000000000 -0.0000322164 -0.0000164160 + C #3 1 -0.0000587697 0.0000000000 -0.0000030028 + C #3 2 0.0000587697 0.0000000000 -0.0000030028 + O #4 1 0.0000000000 -0.0000287778 0.0000202064 + O #4 2 0.0000000000 0.0000287778 0.0000202064 + O #5 1 0.0000624258 0.0000000000 0.0000013090 + O #5 2 -0.0000624258 0.0000000000 0.0000013090 + + + Molecular gradient norm 0.199E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69442940 -1.76506378 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8087.61/ 409.07 seconds. +--executable xvdint finished with status 0 in 409.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8987479293970031E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000004193084140 + 0.000000000000000 0.000032216433768 -0.000016415993552 + 0.000000000000000 -0.000032216433768 -0.000016415993552 + -0.000058769730817 0.000000000000000 -0.000003002849116 + 0.000058769730817 0.000000000000000 -0.000003002849116 + 0.000000000000000 -0.000028777829488 0.000020206425393 + 0.000000000000000 0.000028777829488 0.000020206425393 + 0.000062425811602 0.000000000000000 0.000001308959439 + -0.000062425811602 0.000000000000000 0.000001308959439 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000019 + [RC1 ] 3.367363975311704 -0.000036144249493 + [AC1 ] 1.126870818356999 0.000003327865954 + [RC1 ] 3.367363975311704 -0.000036144249493 + [AC1 ] 1.126870818356999 0.000003327865954 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.451988270953497 -0.000058663727821 + [AC2 ] 1.598558824058020 0.000015993327056 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.451988270953497 -0.000058663727821 + [AC2 ] 1.598558824058020 0.000015993327056 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.539229775063557 0.000034921152566 + [AO1 ] 1.076070546363426 -0.000022822836572 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.539229775063557 0.000034921152566 + [AO1 ] 1.076070546363426 -0.000022822836572 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.617868915905927 0.000062375686385 + [AO2 ] 1.595057600661409 -0.000015858993083 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.617868915905927 0.000062375686385 + [AO2 ] 1.595057600661409 -0.000015858993083 + [D180 ] 3.141592653589793 -0.000000000000000 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.002777 -0.021870 -0.032540 0.144808 -0.005451 + AC1 -0.021870 0.279607 0.016652 -0.169475 0.021636 + RC2 -0.032540 0.016652 0.978705 -0.065685 0.028125 + AC2 0.144808 -0.169475 -0.065685 1.191217 -0.139256 + RO1 -0.005451 0.021636 0.028125 -0.139256 1.007506 + AO1 0.035529 -0.034648 -0.004629 0.183491 -0.033032 + RO2 0.023311 -0.010769 0.017276 0.039261 -0.020019 + AO2 -0.108008 0.128882 0.053117 -0.718931 0.104258 + + AO1 RO2 AO2 + RC1 0.035529 0.023311 -0.108008 + AC1 -0.034648 -0.010769 0.128882 + RC2 -0.004629 0.017276 0.053117 + AC2 0.183491 0.039261 -0.718931 + RO1 -0.033032 -0.020019 0.104258 + AO1 0.282367 0.001650 -0.141276 + RO2 0.001650 0.986031 -0.032192 + AO2 -0.141276 -0.032192 0.798763 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.012717 0.000733 -0.000000 0.613420 0.349973 + AC1 -0.414921 -0.875368 0.204143 0.035113 0.032697 + RC2 0.014487 0.000965 -0.000000 0.438377 -0.669931 + AC2 -0.079757 -0.222904 -0.582647 -0.130915 -0.198856 + RO1 -0.010288 -0.000649 0.000000 -0.526871 -0.380288 + AO1 -0.876794 0.428332 0.157096 -0.005924 -0.043743 + RO2 -0.010787 -0.000893 0.000000 -0.352254 0.468027 + AO2 -0.228294 0.023952 -0.770823 0.107047 0.150055 + + 6 7 8 + RC1 0.266149 0.623421 0.203917 + AC1 -0.000059 -0.000000 -0.132643 + RC2 0.534547 -0.250724 -0.101016 + AC2 0.000572 0.000000 0.740130 + RO1 0.243408 0.692590 -0.196860 + AO1 0.000499 0.000000 0.145385 + RO2 0.764314 -0.262303 0.061419 + AO2 -0.000346 -0.000000 -0.564946 + The eigenvalues of the Hessian matrix: + 0.24507 0.24988 0.25000 0.91947 0.96709 0.99990 + 1.00000 1.89556 + Gradients along Hessian eigenvectors: + 0.00003 -0.00002 0.00000 -0.00013 0.00005 0.00002 + 0.00000 0.00002 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00015. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0000361442 0.0000217692 1.7819322678 1.7819540370 + AC1 0.0000033279 -0.0013860493 64.5649419483 64.5635558990 + RC2 -0.0000586637 0.0000326368 1.8267135163 1.8267461531 + AC2 0.0000159933 -0.0010920508 91.5906739219 91.5895818711 + RO1 0.0000349212 -0.0000207827 2.9312341485 2.9312133658 + AO1 -0.0000228228 0.0054784054 61.6543007650 61.6597791704 + RO2 0.0000623757 -0.0000343318 2.9728481895 2.9728138577 + AO2 -0.0000158590 0.0015748926 91.3900685982 91.3916434908 +-------------------------------------------------------------------------- + Minimum force: 0.000003328 / RMS force: 0.000036907 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264374427 0.0403469115 0.0510354232 + Rotational constants (in MHz): + 792.5747051910 1209.5701456210 1530.0037095414 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.66799473 + X 0 -0.00000000 0.00000000 1.69416342 + C 6 -0.00000000 -3.04097653 0.77833820 + C 6 0.00000000 3.04097653 0.77833820 + C 6 3.45072151 -0.00000000 -0.76375418 + C 6 -3.45072151 0.00000000 -0.76375418 + O 8 -0.00000000 -4.87528713 1.96149320 + O 8 0.00000000 4.87528713 1.96149320 + O 8 5.61614703 -0.00000000 -0.80443081 + O 8 -5.61614703 0.00000000 -0.80443081 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78195 1.68061 0.00000 + C [ 4] 1.78195 1.68061 3.21843 0.00000 + C [ 5] 1.82675 2.24192 2.56709 2.56709 0.00000 + C [ 6] 1.82675 2.24192 2.56709 2.56709 3.65209 + O [ 7] 2.93121 2.58377 1.15508 4.23564 3.47420 + O [ 8] 2.93121 2.58377 4.23564 1.15508 3.47420 + O [ 9] 2.97281 3.25279 3.48188 3.48188 1.14610 + O [10] 2.97281 3.25279 3.48188 3.48188 4.79803 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47420 0.00000 + O [ 8] 3.47420 5.15978 0.00000 + O [ 9] 4.79803 4.19888 4.19888 0.00000 + O [10] 1.14610 4.19888 4.19888 5.94387 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510354232 0.0403469115 0.0264374427 + Rotational constants (in MHz): + 1530.0037095414 1209.5701456210 792.5747051910 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.29/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.667994730954680 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 586.8422165236 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.65/ 0.11 SECONDS. + @TWOEL-I, 24934985 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489659 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52974952 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82602830 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263002426. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3532.34/ 150.78 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3535.07/ 150.93 seconds. +--executable xvmol finished with status 0 in 150.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.68/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.329293061217868 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 1 -1713.329107573232704 0.6749341469D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 2 -1713.329014837148861 0.3952279629D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 3 -1713.328968468446419 0.3265473250D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 4 -1713.328945292374101 0.1851059045D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 5 -1713.328933704408882 0.1553180140D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 6 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-1713.328922121880169 0.1239727343D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 37 -1713.328922121889718 0.9262847156D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 38 -1713.328922121888354 0.1027299112D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 39 -1713.328922121866071 0.4225221062D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 40 -1713.328922121872438 0.1086187451D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 41 -1713.328922121866526 0.9932058065D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 42 -1713.328922121882897 0.4021858846D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 43 -1713.328922121874712 0.5167992922D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 44 -1713.328922121849246 0.3319481579D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 45 -1713.328922121863798 0.2755930151D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 46 -1713.328922121873802 0.1441007980D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 47 -1713.328922121861979 0.1699063557D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 48 -1713.328922121861524 0.8660949957D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000085 + E(SCF)= -1713.328922121845608 0.9144607294D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080362129 -7110.5531588905 A1 A1 (1) + 2 2 -31.8798727211 -867.4954393563 A1 A1 (1) + 3 109 -27.3704480873 -744.7877567328 B1 B1 (2) + 4 185 -27.3589326973 -744.4744070411 B2 B2 (3) + 5 3 -27.3472117473 -744.1554637762 A1 A1 (1) + 6 110 -20.6763005339 -562.6307411209 E B1 (2) + 7 4 -20.6763001642 -562.6307310621 E A1 (1) + 8 186 -20.6423923446 -561.7080523829 E B2 (3) + 9 5 -20.6423922298 -561.7080492587 E A1 (1) + 10 111 -11.3931378949 -310.0230433884 E B1 (2) + 11 6 -11.3931367441 -310.0230120723 E A1 (1) + 12 187 -11.3714698574 -309.4334261123 E B2 (3) + 13 7 -11.3714691499 -309.4334068582 E A1 (1) + 14 8 -4.0810501189 -111.0510194587 A1 A1 (1) + 15 112 -2.6752217014 -72.7964833968 B1 B1 (2) + 16 188 -2.6680208580 -72.6005384859 B2 B2 (3) + 17 9 -2.6494605863 -72.0954878157 A1 A1 (1) + 18 10 -1.5225210904 -41.4299051262 A1 A1 (1) + 19 113 -1.5224072355 -41.4268069756 B1 B1 (2) + 20 11 -1.4877073719 -40.4825756839 A1 A1 (1) + 21 189 -1.4875728031 -40.4789138800 B2 B2 (3) + 22 12 -0.8444200723 -22.9778383384 A1 A1 (1) + 23 114 -0.8200927807 -22.3158590795 B1 B1 (2) + 24 13 -0.7963992324 -21.6711248515 A1 A1 (1) + 25 190 -0.7943461109 -21.6152565758 B2 B2 (3) + 26 14 -0.7116000147 -19.3636208283 A1 A1 (1) + 27 261 -0.6666351886 -18.1400657047 A2 A2 (4) + 28 191 -0.6622640891 -18.0211220413 B2 B2 (3) + 29 115 -0.6592157575 -17.9381727206 B1 B1 (2) + 30 15 -0.6503093053 -17.6958158345 A1 A1 (1) + 31 116 -0.6484634471 -17.6455874788 B1 B1 (2) + 32 192 -0.6289024473 -17.1133056148 B2 B2 (3) + 33 16 -0.6282286880 -17.0949716921 A1 A1 (1) + 34 262 -0.6195614827 -16.8591250468 A2 A2 (4) + 35 193 -0.6101967982 -16.6042990242 B2 B2 (3) + 36 17 -0.5987526122 -16.2928868921 A1 A1 (1) + 37 117 -0.5971892058 -16.2503444410 B1 B1 (2) + 38 118 -0.4305619800 -11.7161871162 B1 B1 (2) + 39 263 -0.4265027956 -11.6057310920 A2 A2 (4) + 40 18 -0.3523784369 -9.5887047485 A1 A1 (1) + 41 194 -0.3339347124 -9.0868254884 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082555267 0.2246443024 A1 A1 (1) + 43 20 0.0774829344 2.1084178357 A1 A1 (1) + 44 195 0.1017658091 2.7691884478 B2 B2 (3) + 45 119 0.1027901276 2.7970615717 B1 B1 (2) + 46 264 0.1178523817 3.2069263432 A2 A2 (4) + 47 21 0.1210384610 3.2936239680 A1 A1 (1) + 48 120 0.1288624444 3.5065253800 B1 B1 (2) + 49 196 0.1318331192 3.5873615521 B2 B2 (3) + 50 22 0.1577150983 4.2916460079 A1 A1 (1) + 51 121 0.1746529424 4.7525481766 B1 B1 (2) + 52 197 0.1790061784 4.8710057515 B2 B2 (3) + 53 265 0.2252222645 6.1286093907 A2 A2 (4) + 54 23 0.2614454943 7.1142935836 A1 A1 (1) + 55 24 0.2737899677 7.4502037810 A1 A1 (1) + 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1.7555476278 47.7708795772 A2 A2 (4) + 122 214 1.7647943385 48.0224953676 B2 B2 (3) + 123 48 1.7983605482 48.9358783682 A1 A1 (1) + 124 276 1.8121896334 49.3121869091 A2 A2 (4) + 125 139 1.8167101970 49.4351976976 B1 B1 (2) + 126 49 1.8391679762 50.0463049383 A1 A1 (1) + 127 140 1.8612162942 50.6462701709 B1 B1 (2) + 128 277 1.8693770938 50.8683368181 A2 A2 (4) + 129 215 1.8722854957 50.9474784570 B2 B2 (3) + 130 216 1.9068848110 51.8889736905 B2 B2 (3) + 131 50 1.9167378155 52.1570875736 A1 A1 (1) + 132 51 2.0174183501 54.8967442020 A1 A1 (1) + 133 217 2.1577852605 58.7163220196 B2 B2 (3) + 134 141 2.1924585863 59.6598311807 B1 B1 (2) + 135 52 2.1989097480 59.8353762152 A1 A1 (1) + 136 218 2.2336706060 60.7812672480 B2 B2 (3) + 137 278 2.2626185333 61.5689803987 A2 A2 (4) + 138 142 2.2708130968 61.7919658061 B1 B1 (2) + 139 53 2.2798449014 62.0377337038 A1 A1 (1) + 140 279 2.3037865701 62.6892196318 A2 A2 (4) + 141 143 2.3260067755 63.2938621592 B1 B1 (2) + 142 54 2.3323581474 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135.2816160185 B2 B2 (3) + 228 82 5.0449534304 137.2801620304 A1 A1 (1) + 229 241 5.1003651802 138.7879923977 B2 B2 (3) + 230 83 5.1563370185 140.3110635508 A1 A1 (1) + 231 165 5.3435432408 145.4052038395 B1 B1 (2) + 232 166 5.5013245015 149.6986502194 B1 B1 (2) + 233 295 5.5094642660 149.9201444712 A2 A2 (4) + 234 242 5.5096444068 149.9250463510 B2 B2 (3) + 235 84 5.5102667928 149.9419823364 A1 A1 (1) + 236 167 5.5150694028 150.0726679983 B1 B1 (2) + 237 243 5.5382632622 150.7038049989 B2 B2 (3) + 238 85 5.5386855271 150.7152954086 A1 A1 (1) + 239 296 5.5389351437 150.7220878232 A2 A2 (4) + 240 168 5.5463757884 150.9245580586 B1 B1 (2) + 241 86 5.6626401054 154.0882709648 A1 A1 (1) + 242 297 5.7681625342 156.9596822308 A2 A2 (4) + 243 244 5.8567099664 159.3691803571 B2 B2 (3) + 244 169 5.9041151939 160.6591421789 B1 B1 (2) + 245 298 5.9076898949 160.7564147382 A2 A2 (4) + 246 87 5.9206064175 161.1078911884 A1 A1 (1) + 247 299 5.9279362077 161.3073449183 A2 A2 (4) + 248 245 5.9326783702 161.4363857191 B2 B2 (3) + 249 88 5.9396258186 161.6254354014 A1 A1 (1) + 250 170 5.9440349833 161.7454148727 B1 B1 (2) + 251 246 6.0433832274 164.4488180339 B2 B2 (3) + 252 89 6.3644531802 173.1855756175 A1 A1 (1) + 253 300 6.7331699170 183.2188681093 A2 A2 (4) + 254 90 6.7421791227 183.4640210604 A1 A1 (1) + 255 171 6.7424981611 183.4727025342 B1 B1 (2) + 256 247 6.7444154940 183.5248758170 B2 B2 (3) + 257 301 6.7455980920 183.5570559425 A2 A2 (4) + 258 172 6.7617903653 183.9976701008 B1 B1 (2) + 259 302 6.7695625171 184.2091611025 A2 A2 (4) + 260 173 6.7729483295 184.3012937420 B1 B1 (2) + 261 248 6.7790063485 184.4661408208 B2 B2 (3) + 262 91 6.7823357427 184.5567382426 A1 A1 (1) + 263 92 6.8066306459 185.2178361677 A1 A1 (1) + 264 249 6.8154232274 185.4570944750 B2 B2 (3) + 265 93 6.8321472229 185.9121775267 A1 A1 (1) + 266 174 6.8350064995 185.9899823995 B1 B1 (2) + 267 250 6.8742591713 187.0581019019 B2 B2 (3) + 268 94 6.9604831789 189.4043764303 A1 A1 (1) + 269 175 6.9643449989 189.5094618952 B1 B1 (2) + 270 303 6.9948108296 190.3384792943 A2 A2 (4) + 271 251 7.0155133453 190.9018233862 B2 B2 (3) + 272 95 7.0808447829 192.6795821838 A1 A1 (1) + 273 96 7.2620671506 197.6108935103 A1 A1 (1) + 274 176 7.2674417445 197.7571436457 B1 B1 (2) + 275 304 7.2700855453 197.8290851250 A2 A2 (4) + 276 252 7.2726065691 197.8976856696 B2 B2 (3) + 277 305 7.3005131669 198.6570628007 A2 A2 (4) + 278 177 7.3008540452 198.6663385706 B1 B1 (2) + 279 97 7.3017880175 198.6917532487 A1 A1 (1) + 280 253 7.3132722967 199.0042563754 B2 B2 (3) + 281 98 7.4632775827 203.0861077222 A1 A1 (1) + 282 178 7.4943502107 203.9316369173 B1 B1 (2) + 283 254 7.5119712916 204.4111309045 B2 B2 (3) + 284 99 7.5361480420 205.0690137310 A1 A1 (1) + 285 100 7.9813901408 217.1846671856 A1 A1 (1) + 286 101 8.0308997377 218.5318918095 A1 A1 (1) + 287 255 8.0589535904 219.2952759508 B2 B2 (3) + 288 179 8.2482298847 224.4457457641 B1 B1 (2) + 289 256 9.0161512736 245.3419490984 B2 B2 (3) + 290 306 9.0193969687 245.4302689523 A2 A2 (4) + 291 102 9.0264652841 245.6226075912 A1 A1 (1) + 292 180 9.0799917462 247.0791366743 B1 B1 (2) + 293 181 9.1634624602 249.3504902756 B1 B1 (2) + 294 307 9.1645307088 249.3795587986 A2 A2 (4) + 295 103 9.2001097559 250.3477138890 A1 A1 (1) + 296 257 9.2922534645 252.8550716738 B2 B2 (3) + 297 104 9.4433536832 256.9667176544 A1 A1 (1) + 298 182 9.6087785783 261.4681579010 B1 B1 (2) + 299 308 9.6685836595 263.0955368940 A2 A2 (4) + 300 105 9.7682723062 265.8082028795 A1 A1 (1) + 301 258 9.8025780314 266.7417091203 B2 B2 (3) + 302 259 10.0614177805 273.7850967735 B2 B2 (3) + 303 106 10.1803786894 277.0221876736 A1 A1 (1) + 304 183 10.2829146921 279.8123341567 B1 B1 (2) + 305 107 14.5413186355 395.6893965327 A1 A1 (1) + 306 108 14.6057230302 397.4419292078 A1 A1 (1) + 307 260 14.6439701053 398.4826850340 B2 B2 (3) + 308 184 14.9913846818 407.9363162738 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 241.17/ 66.96 seconds. +--executable xvscf finished with status 0 in 66.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934985 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974952 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489659 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602830 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225211 1 147 3.1346374 2 + 2 -1.4877074 1 148 3.1380268 2 + 3 -0.8444201 1 149 3.1960745 2 + 4 -0.7963992 1 150 3.2798726 2 + 5 -0.7116000 1 151 3.3575025 2 + 6 -0.6503093 1 152 3.3684855 2 + 7 -0.6282287 1 153 3.5620904 2 + 8 -0.5987526 1 154 3.7365762 2 + 9 -0.3523784 1 155 3.8421974 2 + 10 -1.5224072 2 156 3.9569620 2 + 11 -0.8200928 2 157 4.1082547 2 + 12 -0.6592158 2 158 4.5741024 2 + 13 -0.6484634 2 159 4.6709458 2 + 14 -0.5971892 2 160 4.8769471 2 + 15 -0.4305620 2 161 5.3435432 2 + 16 -1.4875728 3 162 5.5013245 2 + 17 -0.7943461 3 163 5.5150694 2 + 18 -0.6622641 3 164 5.5463758 2 + 19 -0.6289024 3 165 5.9041152 2 + 20 -0.6101968 3 166 5.9440350 2 + 21 -0.3339347 3 167 6.7424982 2 + 22 -0.6666352 4 168 6.7617904 2 + 23 -0.6195615 4 169 6.7729483 2 + 24 -0.4265028 4 170 6.8350065 2 + 25 0.0082555 1 171 6.9643450 2 + 26 0.0774829 1 172 7.2674417 2 + 27 0.1210385 1 173 7.3008540 2 + 28 0.1577151 1 174 7.4943502 2 + 29 0.2614455 1 175 8.2482299 2 + 30 0.2737900 1 176 9.0799917 2 + 31 0.3533283 1 177 9.1634625 2 + 32 0.3884541 1 178 9.6087786 2 + 33 0.4294644 1 179 10.2829147 2 + 34 0.4688772 1 180 14.9913847 2 + 35 0.5158126 1 181 0.1017658 3 + 36 0.5695684 1 182 0.1318331 3 + 37 0.6018046 1 183 0.1790062 3 + 38 0.6581974 1 184 0.2842621 3 + 39 0.7211001 1 185 0.4218255 3 + 40 0.7722849 1 186 0.4817455 3 + 41 0.7899802 1 187 0.5306243 3 + 42 0.8470712 1 188 0.6600766 3 + 43 0.8923929 1 189 0.6920018 3 + 44 0.8993856 1 190 0.7718785 3 + 45 0.9755404 1 191 0.8232249 3 + 46 1.0966788 1 192 0.8848687 3 + 47 1.1186174 1 193 0.9102319 3 + 48 1.1572077 1 194 0.9476058 3 + 49 1.3027296 1 195 1.0961629 3 + 50 1.3456080 1 196 1.1758551 3 + 51 1.4531519 1 197 1.2750989 3 + 52 1.5073150 1 198 1.4376984 3 + 53 1.6680943 1 199 1.5076565 3 + 54 1.7983605 1 200 1.7647943 3 + 55 1.8391680 1 201 1.8722855 3 + 56 1.9167378 1 202 1.9068848 3 + 57 2.0174184 1 203 2.1577853 3 + 58 2.1989097 1 204 2.2336706 3 + 59 2.2798449 1 205 2.3376502 3 + 60 2.3323581 1 206 2.4007359 3 + 61 2.3992531 1 207 2.4667460 3 + 62 2.4394294 1 208 2.5293365 3 + 63 2.4967401 1 209 2.7824152 3 + 64 2.5287878 1 210 2.8290598 3 + 65 2.6588095 1 211 2.8847205 3 + 66 2.7414675 1 212 2.9298767 3 + 67 2.8239879 1 213 3.0053664 3 + 68 2.8999758 1 214 3.0943237 3 + 69 2.9178100 1 215 3.1720617 3 + 70 3.1258253 1 216 3.2503668 3 + 71 3.1546722 1 217 3.3689814 3 + 72 3.2223910 1 218 3.4548892 3 + 73 3.2984133 1 219 3.6107273 3 + 74 3.3351759 1 220 3.7500685 3 + 75 3.3782795 1 221 3.8916104 3 + 76 3.4443319 1 222 4.0757212 3 + 77 3.5515808 1 223 4.0882629 3 + 78 3.6138008 1 224 4.6325808 3 + 79 3.7945887 1 225 4.6736518 3 + 80 3.8988840 1 226 4.9715082 3 + 81 3.9813301 1 227 5.1003652 3 + 82 4.0566708 1 228 5.5096444 3 + 83 4.1158581 1 229 5.5382633 3 + 84 4.6217337 1 230 5.8567100 3 + 85 4.6369887 1 231 5.9326784 3 + 86 4.8484061 1 232 6.0433832 3 + 87 4.9264851 1 233 6.7444155 3 + 88 5.0449534 1 234 6.7790063 3 + 89 5.1563370 1 235 6.8154232 3 + 90 5.5102668 1 236 6.8742592 3 + 91 5.5386855 1 237 7.0155133 3 + 92 5.6626401 1 238 7.2726066 3 + 93 5.9206064 1 239 7.3132723 3 + 94 5.9396258 1 240 7.5119713 3 + 95 6.3644532 1 241 8.0589536 3 + 96 6.7421791 1 242 9.0161513 3 + 97 6.7823357 1 243 9.2922535 3 + 98 6.8066306 1 244 9.8025780 3 + 99 6.8321472 1 245 10.0614178 3 + 100 6.9604832 1 246 14.6439701 3 + 101 7.0808448 1 247 0.1178524 4 + 102 7.2620672 1 248 0.2252223 4 + 103 7.3017880 1 249 0.4225690 4 + 104 7.4632776 1 250 0.4706733 4 + 105 7.5361480 1 251 0.6156987 4 + 106 7.9813901 1 252 0.8415049 4 + 107 8.0308997 1 253 0.8709716 4 + 108 9.0264653 1 254 0.8891700 4 + 109 9.2001098 1 255 1.0076754 4 + 110 9.4433537 1 256 1.1385734 4 + 111 9.7682723 1 257 1.4645905 4 + 112 10.1803787 1 258 1.7555476 4 + 113 14.5413186 1 259 1.8121896 4 + 114 14.6057230 1 260 1.8693771 4 + 115 0.1027901 2 261 2.2626185 4 + 116 0.1288624 2 262 2.3037866 4 + 117 0.1746529 2 263 2.3961526 4 + 118 0.3937959 2 264 2.5011833 4 + 119 0.4267543 2 265 2.7200958 4 + 120 0.4557109 2 266 2.8812416 4 + 121 0.5457976 2 267 2.9355037 4 + 122 0.5791524 2 268 3.1300087 4 + 123 0.7196759 2 269 3.1973832 4 + 124 0.7483198 2 270 3.2816595 4 + 125 0.8330099 2 271 3.3253988 4 + 126 0.8864133 2 272 3.3720823 4 + 127 0.9405505 2 273 3.5153542 4 + 128 0.9771397 2 274 3.8786066 4 + 129 1.0828353 2 275 4.1051374 4 + 130 1.1966524 2 276 4.6489449 4 + 131 1.2822296 2 277 4.6828004 4 + 132 1.4823648 2 278 5.5094643 4 + 133 1.5184084 2 279 5.5389351 4 + 134 1.7008060 2 280 5.7681625 4 + 135 1.8167102 2 281 5.9076899 4 + 136 1.8612163 2 282 5.9279362 4 + 137 2.1924586 2 283 6.7331699 4 + 138 2.2708131 2 284 6.7455981 4 + 139 2.3260068 2 285 6.7695625 4 + 140 2.3743233 2 286 6.9948108 4 + 141 2.4731574 2 287 7.2700855 4 + 142 2.5095020 2 288 7.3005132 4 + 143 2.6758919 2 289 9.0193970 4 + 144 2.7933422 2 290 9.1645307 4 + 145 2.9110012 2 291 9.6685837 4 + 146 2.9425936 2 +------------------------------------------------------------------------ + -1.5225210904279265 -1.4877073719053628 -0.84442007231498284 -0.79639923236870136 -0.71160001473183454 -0.65030930527756214 -0.62822868800243903 -0.59875261219080778 -0.35237843690383608 -1.5224072354796816 -0.82009278071055158 -0.65921575749661876 -0.64846344705960079 -0.59718920578724344 -0.43056198003394847 -1.4875728030797990 -0.79434611089089568 -0.66226408912569434 -0.62890244730601552 -0.61019679815936811 -0.33393471235201816 -0.66663518859001869 -0.61956148274512135 -0.42650279559044207 8.2555267064160064E-003 7.7482934429081038E-002 0.12103846098523065 0.15771509830457947 0.26144549430061925 0.27378996765826163 0.35332830333801452 0.38845412140794061 0.42946438799382686 0.46887715984865030 0.51581262974732467 0.56956839853542796 0.60180461135924024 0.65819738347235013 0.72110007560580291 0.77228490759118185 0.78998020739173402 0.84707116115293324 0.89239287040831272 0.89938560241158028 0.97554042184993883 1.0966787999193808 1.1186174201266785 1.1572076795519557 1.3027295734153277 1.3456079910969481 1.4531519448030001 1.5073150475605015 1.6680942543246902 1.7983605481874727 1.8391679762331719 1.9167378154552555 2.0174183500715954 2.1989097480149393 2.2798449013732864 2.3323581473533181 2.3992530679342612 2.4394293881808520 2.4967401076758979 2.5287878362591973 2.6588095406222685 2.7414674654937747 2.8239878564988734 2.8999758148710550 2.9178100342031503 3.1258253165253760 3.1546721596109180 3.2223910135308000 3.2984133373294835 3.3351758551579289 3.3782794549310879 3.4443318911682623 3.5515808486026792 3.6138007629962483 3.7945887092368213 3.8988840111672975 3.9813301034584554 4.0566707742885546 4.1158580794001143 4.6217337187307166 4.6369887321973646 4.8484060808049190 4.9264850609984681 5.0449534304229040 5.1563370185277773 5.5102667928459281 5.5386855270510473 5.6626401054197304 5.9206064175464057 5.9396258185598523 6.3644531801899609 6.7421791227416437 6.7823357427153290 6.8066306458961572 6.8321472228688958 6.9604831788990662 7.0808447829170378 7.2620671505563523 7.3017880174619396 7.4632775826545181 7.5361480420375830 7.9813901407746730 8.0308997376993450 9.0264652840541331 9.2001097558682918 9.4433536831657428 9.7682723061941275 10.180378689369029 14.541318635520332 14.605723030156229 0.10279012759412960 0.12886244438245070 0.17465294236550644 0.39379590073923382 0.42675432626339732 0.45571089247981511 0.54579763937375259 0.57915237073905024 0.71967591493447425 0.74831977711486630 0.83300992670530249 0.88641333323502003 0.94055045683943617 0.97713969610704510 1.0828353227673599 1.1966523928969230 1.2822296216385827 1.4823648119140169 1.5184084427927458 1.7008059814312775 1.8167101970133046 1.8612162941673889 2.1924585863109418 2.2708130967749911 2.3260067755042875 2.3743233168804476 2.4731573776020479 2.5095020148164191 2.6758918569948857 2.7933421773015770 2.9110012241770975 2.9425935618114201 3.1346373949359574 3.1380267510295679 3.1960744753386181 3.2798725967825293 3.3575025237098641 3.3684855099354718 3.5620904195841425 3.7365762150606354 3.8421974488936863 3.9569620228761062 4.1082547301165739 4.5741023624016108 4.6709458435801103 4.8769470820664891 5.3435432407864401 5.5013245015458176 5.5150694028405844 5.5463757884003053 5.9041151938987415 5.9440349832673016 6.7424981610538834 6.7617903653056004 6.7729483294864581 6.8350064995030460 6.9643449989094011 7.2674417444630581 7.3008540451732351 7.4943502107013513 8.2482298847061468 9.0799917461865025 9.1634624601856185 9.6087785783446460 10.282914692116593 14.991384681817392 0.10176580907858554 0.13183311922539817 0.17900617840393979 0.28426214897968960 0.42182551314430605 0.48174545763075260 0.53062426447380895 0.66007663264419292 0.69200184250590080 0.77187852943568602 0.82322489654475861 0.88486870648720350 0.91023194511162586 0.94760578292874242 1.0961629486805442 1.1758551392606549 1.2750988677516930 1.4376983750636114 1.5076565090193421 1.7647943385191738 1.8722854956707795 1.9068848109529861 2.1577852605482413 2.2336706059575326 2.3376502340314000 2.4007358966887580 2.4667460177803657 2.5293365212095820 2.7824151719525561 2.8290598026570994 2.8847204566873526 2.9298766812093628 3.0053663675663573 3.0943236939215213 3.1720617411726120 3.2503667832768985 3.3689814211110432 3.4548891586974189 3.6107272547428733 3.7500684856607913 3.8916103770879622 4.0757212271772651 4.0882628652057953 4.6325807838217896 4.6736518216888996 4.9715082114662827 5.1003651801715222 5.5096444067976780 5.5382632622373595 5.8567099663541642 5.9326783701529404 6.0433832273993131 6.7444154940308962 6.7790063485266190 6.8154232274345334 6.8742591713240531 7.0155133452783947 7.2726065691155535 7.3132722967461632 7.5119712915637082 8.0589535903849754 9.0161512736018850 9.2922534645480841 9.8025780313798361 10.061417780525506 14.643970105321161 0.11785238170633462 0.22522226454438732 0.42256897254872589 0.47067328022496402 0.61569870017545247 0.84150490530302757 0.87097160407483143 0.88916999518572282 1.0076754356363107 1.1385733542287388 1.4645905168183335 1.7555476278064912 1.8121896334427507 1.8693770937841090 2.2626185333431104 2.3037865701387990 2.3961526051142679 2.5011833255349027 2.7200958036438556 2.8812416497117836 2.9355036669732226 3.1300087439826401 3.1973832001256555 3.2816594834039039 3.3253987752349770 3.3720822624304354 3.5153542183550091 3.8786065891066053 4.1051373625046619 4.6489449074239602 4.6828004470532960 5.5094642660178934 5.5389351437092937 5.7681625341681322 5.9076898948928118 5.9279362076940911 6.7331699170153820 6.7455980919549328 6.7695625170787910 6.9948108295860782 7.2700855453368218 7.3005131668795631 9.0193969687088451 9.1645307088145298 9.6685836595121355 + @CHECKOUT-I, Total execution time (CPU/WALL): 600.43/ 125.90 seconds. +--executable xvtran finished with status 0 in 125.97 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328922121846 a.u. + E2(AA) = -0.322653470956 a.u. + E2(AB) = -1.498763646770 a.u. + E2(TOT) = -2.144070588681 a.u. + Total MP2 energy = -1715.472992710527 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09186 [ 24 15 247 116] 0.06672 [ 15 24 116 247] 0.06672 +[ 21 21 183 183]-0.06672 [ 24 21 247 183] 0.06655 [ 21 24 183 247] 0.06655 +[ 15 15 116 116]-0.06266 [ 21 15 183 116]-0.05376 [ 15 21 116 183]-0.05376 +[ 24 9 247 28] 0.04910 [ 9 24 28 247] 0.04910 [ 21 9 183 28]-0.04705 +[ 9 21 28 183]-0.04705 [ 9 9 28 28]-0.04272 [ 15 9 116 28]-0.04042 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237327235. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.64/ 27.34 seconds. +--executable xintprc finished with status 0 in 27.60 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144070588681 a.u. + The total correlation energy is -1.681666674436 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13249763E+00. + Largest element of DIIS residual : 0.13249763E+00. + The total correlation energy is -2.098141534906 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16997946E+00. + Largest element of DIIS residual : 0.37391264E-01. + The total correlation energy is -1.921377680890 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49646440E-01. + Largest element of DIIS residual : 0.15652367E-01. + The total correlation energy is -1.918347502288 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15843065E-01. + Largest element of DIIS residual : 0.79515311E-02. + The total correlation energy is -1.942291377636 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43049089E-02. + Largest element of DIIS residual : -0.37967523E-02. + The total correlation energy is -1.943371485479 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31073581E-02. + Largest element of DIIS residual : 0.22060114E-02. + The total correlation energy is -1.942495335252 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26592967E-02. + Largest element of DIIS residual : -0.15367602E-02. + The total correlation energy is -1.943310950274 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74600726E-03. + Largest element of DIIS residual : 0.52754863E-03. + The total correlation energy is -1.943468324052 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.71455484E-03. + Largest element of DIIS residual : 0.39108163E-03. + The total correlation energy is -1.943208385608 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34857287E-03. + Largest element of DIIS residual : -0.26584507E-03. + The total correlation energy is -1.943265235033 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20108845E-03. + Largest element of DIIS residual : -0.18321526E-03. + The total correlation energy is -1.943279590457 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15449012E-03. + Largest element of DIIS residual : -0.95598224E-04. + The total correlation energy is -1.943230015045 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10382507E-03. + Largest element of DIIS residual : -0.65414806E-04. + The total correlation energy is -1.943280010935 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.62745024E-04. + Largest element of DIIS residual : -0.29915937E-04. + The total correlation energy is -1.943267842103 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.29611538E-04. + Largest element of DIIS residual : -0.11546287E-04. + The total correlation energy is -1.943254685531 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.20376823E-04. + Largest element of DIIS residual : 0.75585224E-05. + The total correlation energy is -1.943266353959 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.16774760E-04. + Largest element of DIIS residual : 0.73134777E-05. + The total correlation energy is -1.943265880831 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.11368939E-04. + Largest element of DIIS residual : 0.59340508E-05. + The total correlation energy is -1.943264470794 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.10239323E-04. + Largest element of DIIS residual : 0.33972579E-05. + The total correlation energy is -1.943265754046 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.77733716E-05. + Largest element of DIIS residual : 0.54509073E-05. + The total correlation energy is -1.943265155588 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.31911622E-05. + Largest element of DIIS residual : 0.22640475E-05. + The total correlation energy is -1.943264601679 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.38011837E-05. + Largest element of DIIS residual : 0.16651799E-05. + The total correlation energy is -1.943265426578 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.22565354E-05. + Largest element of DIIS residual : 0.11310348E-05. + The total correlation energy is -1.943264880275 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.93547460E-06. + Largest element of DIIS residual : 0.76620961E-06. + The total correlation energy is -1.943264746924 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.94612350E-06. + Largest element of DIIS residual : 0.52899186E-06. + The total correlation energy is -1.943264944945 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.41067867E-06. + Largest element of DIIS residual : -0.26008108E-06. + The total correlation energy is -1.943264945122 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.29438690E-06. + Largest element of DIIS residual : -0.14651687E-06. + The total correlation energy is -1.943264889714 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.30214825E-06. + Largest element of DIIS residual : -0.10841729E-06. + The total correlation energy is -1.943265032806 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10506607E-06. + Largest element of DIIS residual : -0.52087750E-07. + The total correlation energy is -1.943264989382 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.75383728E-07. + Largest element of DIIS residual : -0.29145265E-07. + Amplitude equations converged in 30iterations. + The total correlation energy is -1.943265014364 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11293 [ 8 32 ] 0.10428 [ 8 29 ]-0.08895 +[ 24 247 ]-0.06366 [ 21 183 ] 0.05946 [ 9 25 ]-0.05429 +[ 22 247 ]-0.05019 [ 12 116 ]-0.04899 [ 8 30 ]-0.04895 +[ 9 28 ] 0.04592 [ 9 29 ]-0.04165 [ 19 183 ]-0.04118 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03800 [ 8 25 ] 0.03698 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904572675. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06533 [ 15 15 116 116]-0.05001 [ 21 21 183 183]-0.04468 +[ 24 15 247 116] 0.04120 [ 15 24 116 247] 0.04120 [ 24 21 247 183] 0.03660 +[ 21 24 183 247] 0.03660 [ 9 9 25 25]-0.03207 [ 21 15 183 116]-0.03144 +[ 15 21 116 183]-0.03144 [ 9 9 28 28]-0.03137 [ 24 8 247 32]-0.02976 +[ 8 24 32 247]-0.02976 [ 21 9 183 28]-0.02928 [ 9 21 28 183]-0.02928 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900403445. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144070588681 -1715.472992710527 DIIS + 1 -1.681666674436 -1715.010588796282 DIIS + 2 -2.098141534906 -1715.427063656752 DIIS + 3 -1.921377680890 -1715.250299802736 DIIS + 4 -1.918347502288 -1715.247269624134 DIIS + 5 -1.942291377636 -1715.271213499482 DIIS + 6 -1.943371485479 -1715.272293607325 DIIS + 7 -1.942495335252 -1715.271417457097 DIIS + 8 -1.943310950274 -1715.272233072119 DIIS + 9 -1.943468324052 -1715.272390445898 DIIS + 10 -1.943208385608 -1715.272130507454 DIIS + 11 -1.943265235033 -1715.272187356878 DIIS + 12 -1.943279590457 -1715.272201712303 DIIS + 13 -1.943230015045 -1715.272152136891 DIIS + 14 -1.943280010935 -1715.272202132781 DIIS + 15 -1.943267842103 -1715.272189963948 DIIS + 16 -1.943254685531 -1715.272176807377 DIIS + 17 -1.943266353959 -1715.272188475805 DIIS + 18 -1.943265880831 -1715.272188002677 DIIS + 19 -1.943264470794 -1715.272186592640 DIIS + 20 -1.943265754046 -1715.272187875891 DIIS + 21 -1.943265155588 -1715.272187277434 DIIS + 22 -1.943264601679 -1715.272186723525 DIIS + 23 -1.943265426578 -1715.272187548424 DIIS + 24 -1.943264880275 -1715.272187002120 DIIS + 25 -1.943264746924 -1715.272186868769 DIIS + 26 -1.943264944945 -1715.272187066790 DIIS + 27 -1.943264945122 -1715.272187066967 DIIS + 28 -1.943264889714 -1715.272187011560 DIIS + 29 -1.943265032806 -1715.272187154651 DIIS + 30 -1.943265014364 -1715.272187136209 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272187136209 + E(CCSD + T(CCSD)) = -1715.446570040434 + E(CCSD(T)) = -1715.409704711174 + @CHECKOUT-I, Total execution time (CPU/WALL): 156956.33/ 5144.44 seconds. +--executable xvcc finished with status 0 in 5144.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99251075E-01. + Largest element of DIIS residual : -0.99251075E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10673279E+00. + Largest element of DIIS residual : -0.11531123E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19424885E-01. + Largest element of DIIS residual : 0.11539031E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81495215E-02. + Largest element of DIIS residual : 0.51346354E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80559310E-02. + Largest element of DIIS residual : 0.64580104E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49773006E-02. + Largest element of DIIS residual : 0.33273739E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45503239E-02. + Largest element of DIIS residual : 0.26798365E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23776537E-02. + Largest element of DIIS residual : 0.12908713E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15204212E-02. + Largest element of DIIS residual : 0.65575566E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66380166E-03. + Largest element of DIIS residual : -0.28173504E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31406140E-03. + Largest element of DIIS residual : -0.21591988E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17407227E-03. + Largest element of DIIS residual : -0.15097187E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11791648E-03. + Largest element of DIIS residual : -0.10701794E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85553236E-04. + Largest element of DIIS residual : 0.72401163E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56136776E-04. + Largest element of DIIS residual : 0.60683363E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63012979E-04. + Largest element of DIIS residual : 0.64474932E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47190527E-04. + Largest element of DIIS residual : 0.35624466E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47265341E-04. + Largest element of DIIS residual : 0.34190056E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32322510E-04. + Largest element of DIIS residual : 0.18532918E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23092647E-04. + Largest element of DIIS residual : 0.98124303E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12034756E-04. + Largest element of DIIS residual : 0.50925888E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44765534E-05. + Largest element of DIIS residual : 0.27249682E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31436461E-05. + Largest element of DIIS residual : 0.19292898E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15107475E-05. + Largest element of DIIS residual : 0.14766120E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15403583E-05. + Largest element of DIIS residual : 0.11776457E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11006153E-05. + Largest element of DIIS residual : 0.11099278E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10721211E-05. + Largest element of DIIS residual : 0.86639814E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.81841670E-06. + Largest element of DIIS residual : 0.52635970E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56913387E-06. + Largest element of DIIS residual : 0.33896509E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27703114E-06. + Largest element of DIIS residual : 0.10540660E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16601011E-06. + Largest element of DIIS residual : 0.90529759E-07. + Amplitude equations converged in 31 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8273.77/ 403.68 seconds. +--executable xlambda finished with status 0 in 403.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.016 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328922121845608 0.0000000000D+00 + + + calling reload -9006851304509 -9006851304817 -9006851196731 -9006851101867 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000085 + E(SCF)= -1713.328922121845608 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080362129 -7110.5531588905 A1 A1 (1) + 2 2 -31.8798727211 -867.4954393563 A1 A1 (1) + 3 109 -27.3704480873 -744.7877567328 B1 B1 (2) + 4 185 -27.3589326973 -744.4744070411 B2 B2 (3) + 5 3 -27.3472117473 -744.1554637762 A1 A1 (1) + 6 110 -20.6763005339 -562.6307411209 E B1 (2) + 7 4 -20.6763001642 -562.6307310621 E A1 (1) + 8 186 -20.6423923446 -561.7080523829 E B2 (3) + 9 5 -20.6423922298 -561.7080492587 E A1 (1) + 10 111 -11.3931378949 -310.0230433884 E B1 (2) + 11 6 -11.3931367441 -310.0230120723 E A1 (1) + 12 187 -11.3714698574 -309.4334261123 E B2 (3) + 13 7 -11.3714691499 -309.4334068582 E A1 (1) + 14 8 -4.0810501189 -111.0510194587 A1 A1 (1) + 15 112 -2.6752217014 -72.7964833968 B1 B1 (2) + 16 188 -2.6680208580 -72.6005384859 B2 B2 (3) + 17 9 -2.6494605863 -72.0954878157 A1 A1 (1) + 18 10 -1.5225210904 -41.4299051262 A1 A1 (1) + 19 113 -1.5224072355 -41.4268069756 B1 B1 (2) + 20 11 -1.4877073719 -40.4825756839 A1 A1 (1) + 21 189 -1.4875728031 -40.4789138800 B2 B2 (3) + 22 12 -0.8444200723 -22.9778383384 A1 A1 (1) + 23 114 -0.8200927807 -22.3158590795 B1 B1 (2) + 24 13 -0.7963992324 -21.6711248515 A1 A1 (1) + 25 190 -0.7943461109 -21.6152565758 B2 B2 (3) + 26 14 -0.7116000147 -19.3636208283 A1 A1 (1) + 27 261 -0.6666351886 -18.1400657047 A2 A2 (4) + 28 191 -0.6622640891 -18.0211220413 B2 B2 (3) + 29 115 -0.6592157575 -17.9381727206 B1 B1 (2) + 30 15 -0.6503093053 -17.6958158345 A1 A1 (1) + 31 116 -0.6484634471 -17.6455874788 B1 B1 (2) + 32 192 -0.6289024473 -17.1133056148 B2 B2 (3) + 33 16 -0.6282286880 -17.0949716921 A1 A1 (1) + 34 262 -0.6195614827 -16.8591250468 A2 A2 (4) + 35 193 -0.6101967982 -16.6042990242 B2 B2 (3) + 36 17 -0.5987526122 -16.2928868921 A1 A1 (1) + 37 117 -0.5971892058 -16.2503444410 B1 B1 (2) + 38 118 -0.4305619800 -11.7161871162 B1 B1 (2) + 39 263 -0.4265027956 -11.6057310920 A2 A2 (4) + 40 18 -0.3523784369 -9.5887047485 A1 A1 (1) + 41 194 -0.3339347124 -9.0868254884 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082555267 0.2246443024 A1 A1 (1) + 43 20 0.0774829344 2.1084178357 A1 A1 (1) + 44 195 0.1017658091 2.7691884478 B2 B2 (3) + 45 119 0.1027901276 2.7970615717 B1 B1 (2) + 46 264 0.1178523817 3.2069263432 A2 A2 (4) + 47 21 0.1210384610 3.2936239680 A1 A1 (1) + 48 120 0.1288624444 3.5065253800 B1 B1 (2) + 49 196 0.1318331192 3.5873615521 B2 B2 (3) + 50 22 0.1577150983 4.2916460079 A1 A1 (1) + 51 121 0.1746529424 4.7525481766 B1 B1 (2) + 52 197 0.1790061784 4.8710057515 B2 B2 (3) + 53 265 0.2252222645 6.1286093907 A2 A2 (4) + 54 23 0.2614454943 7.1142935836 A1 A1 (1) + 55 24 0.2737899677 7.4502037810 A1 A1 (1) + 56 198 0.2842621490 7.7351663220 B2 B2 (3) + 57 25 0.3533283033 9.6145519282 A1 A1 (1) + 58 26 0.3884541214 10.5703740309 A1 A1 (1) + 59 122 0.3937959007 10.7157312364 B1 B1 (2) + 60 199 0.4218255131 11.4784557661 B2 B2 (3) + 61 266 0.4225689725 11.4986863250 A2 A2 (4) + 62 123 0.4267543263 11.6125755896 B1 B1 (2) + 63 27 0.4294643880 11.6863201183 A1 A1 (1) + 64 124 0.4557108925 12.4005238148 B1 B1 (2) + 65 28 0.4688771598 12.7587961641 A1 A1 (1) + 66 267 0.4706732802 12.8076710843 A2 A2 (4) + 67 200 0.4817454576 13.1089603488 B2 B2 (3) + 68 29 0.5158126297 14.0359752306 A1 A1 (1) + 69 201 0.5306242645 14.4390203019 B2 B2 (3) + 70 125 0.5457976394 14.8519088238 B1 B1 (2) + 71 30 0.5695683985 15.4987440651 A1 A1 (1) + 72 126 0.5791523707 15.7595372072 B1 B1 (2) + 73 31 0.6018046114 16.3759360116 A1 A1 (1) + 74 268 0.6156987002 16.7540133894 A2 A2 (4) + 75 32 0.6581973835 17.9104613545 A1 A1 (1) + 76 202 0.6600766326 17.9615983243 B2 B2 (3) + 77 203 0.6920018425 18.8303274499 B2 B2 (3) + 78 127 0.7196759149 19.5833772450 B1 B1 (2) + 79 33 0.7211000756 19.6221306271 A1 A1 (1) + 80 128 0.7483197771 20.3628163609 B1 B1 (2) + 81 204 0.7718785294 21.0038826027 B2 B2 (3) + 82 34 0.7722849076 21.0149407145 A1 A1 (1) + 83 35 0.7899802074 21.4964543017 A1 A1 (1) + 84 205 0.8232248965 22.4010882843 B2 B2 (3) + 85 129 0.8330099267 22.6673524916 B1 B1 (2) + 86 269 0.8415049053 22.8985126112 A2 A2 (4) + 87 36 0.8470711612 23.0499781332 A1 A1 (1) + 88 270 0.8709716041 23.7003422490 A2 A2 (4) + 89 206 0.8848687065 24.0785016309 B2 B2 (3) + 90 130 0.8864133332 24.1205330615 B1 B1 (2) + 91 271 0.8891699952 24.1955456468 A2 A2 (4) + 92 37 0.8923928704 24.2832445401 A1 A1 (1) + 93 38 0.8993856024 24.4735264517 A1 A1 (1) + 94 207 0.9102319451 24.7686704414 B2 B2 (3) + 95 131 0.9405504568 25.5936790881 B1 B1 (2) + 96 208 0.9476057829 25.7856642713 B2 B2 (3) + 97 39 0.9755404218 26.5458044412 A1 A1 (1) + 98 132 0.9771396961 26.5893229061 B1 B1 (2) + 99 272 1.0076754356 27.4202426219 A2 A2 (4) + 100 133 1.0828353228 29.4654471269 B1 B1 (2) + 101 209 1.0961629487 29.8281102654 B2 B2 (3) + 102 40 1.0966787999 29.8421472913 A1 A1 (1) + 103 41 1.1186174201 30.4391274970 A1 A1 (1) + 104 273 1.1385733542 30.9821560709 A2 A2 (4) + 105 42 1.1572076796 31.4892218417 A1 A1 (1) + 106 210 1.1758551393 31.9966450173 B2 B2 (3) + 107 134 1.1966523929 32.5625670596 B1 B1 (2) + 108 211 1.2750988678 34.6972041633 B2 B2 (3) + 109 135 1.2822296216 34.8912418412 B1 B1 (2) + 110 43 1.3027295734 35.4490738887 A1 A1 (1) + 111 44 1.3456079911 36.6158549518 A1 A1 (1) + 112 212 1.4376983751 39.1217616974 B2 B2 (3) + 113 45 1.4531519448 39.5422747085 A1 A1 (1) + 114 274 1.4645905168 39.8535340771 A2 A2 (4) + 115 136 1.4823648119 40.3371972357 B1 B1 (2) + 116 46 1.5073150476 41.0161276638 A1 A1 (1) + 117 213 1.5076565090 41.0254193024 B2 B2 (3) + 118 137 1.5184084428 41.3179942946 B1 B1 (2) + 119 47 1.6680942543 45.3911523018 A1 A1 (1) + 120 138 1.7008059814 46.2812836497 B1 B1 (2) + 121 275 1.7555476278 47.7708795772 A2 A2 (4) + 122 214 1.7647943385 48.0224953676 B2 B2 (3) + 123 48 1.7983605482 48.9358783682 A1 A1 (1) + 124 276 1.8121896334 49.3121869091 A2 A2 (4) + 125 139 1.8167101970 49.4351976976 B1 B1 (2) + 126 49 1.8391679762 50.0463049383 A1 A1 (1) + 127 140 1.8612162942 50.6462701709 B1 B1 (2) + 128 277 1.8693770938 50.8683368181 A2 A2 (4) + 129 215 1.8722854957 50.9474784570 B2 B2 (3) + 130 216 1.9068848110 51.8889736905 B2 B2 (3) + 131 50 1.9167378155 52.1570875736 A1 A1 (1) + 132 51 2.0174183501 54.8967442020 A1 A1 (1) + 133 217 2.1577852605 58.7163220196 B2 B2 (3) + 134 141 2.1924585863 59.6598311807 B1 B1 (2) + 135 52 2.1989097480 59.8353762152 A1 A1 (1) + 136 218 2.2336706060 60.7812672480 B2 B2 (3) + 137 278 2.2626185333 61.5689803987 A2 A2 (4) + 138 142 2.2708130968 61.7919658061 B1 B1 (2) + 139 53 2.2798449014 62.0377337038 A1 A1 (1) + 140 279 2.3037865701 62.6892196318 A2 A2 (4) + 141 143 2.3260067755 63.2938621592 B1 B1 (2) + 142 54 2.3323581474 63.4666917737 A1 A1 (1) + 143 219 2.3376502340 63.6106967733 B2 B2 (3) + 144 144 2.3743233169 64.6086220912 B1 B1 (2) + 145 280 2.3961526051 65.2026272227 A2 A2 (4) + 146 55 2.3992530679 65.2869951052 A1 A1 (1) + 147 220 2.4007358967 65.3273449269 B2 B2 (3) + 148 56 2.4394293882 66.3802483590 A1 A1 (1) + 149 221 2.4667460178 67.1235716402 B2 B2 (3) + 150 145 2.4731573776 67.2980336105 B1 B1 (2) + 151 57 2.4967401077 67.9397523201 A1 A1 (1) + 152 281 2.5011833255 68.0606584248 A2 A2 (4) + 153 146 2.5095020148 68.2870214682 B1 B1 (2) + 154 58 2.5287878363 68.8118153497 A1 A1 (1) + 155 222 2.5293365212 68.8267458263 B2 B2 (3) + 156 59 2.6588095406 72.3498857975 A1 A1 (1) + 157 147 2.6758918570 72.8147192576 B1 B1 (2) + 158 282 2.7200958036 74.0175697977 A2 A2 (4) + 159 60 2.7414674655 74.5991222822 A1 A1 (1) + 160 223 2.7824151720 75.7133660220 B2 B2 (3) + 161 148 2.7933421773 76.0107049539 B1 B1 (2) + 162 61 2.8239878565 76.8446162801 A1 A1 (1) + 163 224 2.8290598027 76.9826309516 B2 B2 (3) + 164 283 2.8812416497 78.4025711984 A2 A2 (4) + 165 225 2.8847204567 78.4972343487 B2 B2 (3) + 166 62 2.8999758149 78.9123537492 A1 A1 (1) + 167 149 2.9110012242 79.2123703890 B1 B1 (2) + 168 63 2.9178100342 79.3976475291 A1 A1 (1) + 169 226 2.9298766812 79.7259976871 B2 B2 (3) + 170 284 2.9355036670 79.8791157541 A2 A2 (4) + 171 150 2.9425935618 80.0720416008 B1 B1 (2) + 172 227 3.0053663676 81.7801764853 B2 B2 (3) + 173 228 3.0943236939 84.2008283990 B2 B2 (3) + 174 64 3.1258253165 85.0580311294 A1 A1 (1) + 175 285 3.1300087440 85.1718679779 A2 A2 (4) + 176 151 3.1346373949 85.2978199736 B1 B1 (2) + 177 152 3.1380267510 85.3900490417 B1 B1 (2) + 178 65 3.1546721596 85.8429936365 A1 A1 (1) + 179 229 3.1720617412 86.3161882075 B2 B2 (3) + 180 153 3.1960744753 86.9696079234 B1 B1 (2) + 181 286 3.1973832001 87.0052201353 A2 A2 (4) + 182 66 3.2223910135 87.6857173339 A1 A1 (1) + 183 230 3.2503667833 88.4469767304 B2 B2 (3) + 184 154 3.2798725968 89.2498707342 B1 B1 (2) + 185 287 3.2816594834 89.2984943911 A2 A2 (4) + 186 67 3.2984133373 89.7543899337 A1 A1 (1) + 187 288 3.3253987752 90.4887010308 A2 A2 (4) + 188 68 3.3351758552 90.7547489011 A1 A1 (1) + 189 155 3.3575025237 91.3622884391 B1 B1 (2) + 190 156 3.3684855099 91.6611506882 B1 B1 (2) + 191 231 3.3689814211 91.6746451173 B2 B2 (3) + 192 289 3.3720822624 91.7590232993 A2 A2 (4) + 193 69 3.3782794549 91.9276574805 A1 A1 (1) + 194 70 3.4443318912 93.7250356474 A1 A1 (1) + 195 232 3.4548891587 94.0123135018 B2 B2 (3) + 196 290 3.5153542184 95.6576514225 A2 A2 (4) + 197 71 3.5515808486 96.6434281474 A1 A1 (1) + 198 157 3.5620904196 96.9294081128 B1 B1 (2) + 199 233 3.6107272547 98.2528836816 B2 B2 (3) + 200 72 3.6138007630 98.3365180931 A1 A1 (1) + 201 158 3.7365762151 101.6774079913 B1 B1 (2) + 202 234 3.7500684857 102.0445513396 B2 B2 (3) + 203 73 3.7945887092 103.2560082124 A1 A1 (1) + 204 159 3.8421974489 104.5515078803 B1 B1 (2) + 205 291 3.8786065891 105.5422509539 A2 A2 (4) + 206 235 3.8916103771 105.8961020144 B2 B2 (3) + 207 74 3.8988840112 106.0940276600 A1 A1 (1) + 208 160 3.9569620229 107.6744107037 B1 B1 (2) + 209 75 3.9813301035 108.3374998872 A1 A1 (1) + 210 76 4.0566707743 110.3876237667 A1 A1 (1) + 211 236 4.0757212272 110.9060129442 B2 B2 (3) + 212 237 4.0882628652 111.2472882651 B2 B2 (3) + 213 292 4.1051373625 111.7064666808 A2 A2 (4) + 214 161 4.1082547301 111.7912945661 B1 B1 (2) + 215 77 4.1158580794 111.9981922185 A1 A1 (1) + 216 162 4.5741023624 124.4676530942 B1 B1 (2) + 217 78 4.6217337187 125.7637681931 A1 A1 (1) + 218 238 4.6325807838 126.0589318400 B2 B2 (3) + 219 79 4.6369887322 126.1788782133 A1 A1 (1) + 220 293 4.6489449074 126.5042222814 A2 A2 (4) + 221 163 4.6709458436 127.1028981903 B1 B1 (2) + 222 239 4.6736518217 127.1765315981 B2 B2 (3) + 223 294 4.6828004471 127.4254783505 A2 A2 (4) + 224 80 4.8484060808 131.9318367437 A1 A1 (1) + 225 164 4.8769470821 132.7084768716 B1 B1 (2) + 226 81 4.9264850610 134.0564738092 A1 A1 (1) + 227 240 4.9715082115 135.2816160185 B2 B2 (3) + 228 82 5.0449534304 137.2801620304 A1 A1 (1) + 229 241 5.1003651802 138.7879923977 B2 B2 (3) + 230 83 5.1563370185 140.3110635508 A1 A1 (1) + 231 165 5.3435432408 145.4052038395 B1 B1 (2) + 232 166 5.5013245015 149.6986502194 B1 B1 (2) + 233 295 5.5094642660 149.9201444712 A2 A2 (4) + 234 242 5.5096444068 149.9250463510 B2 B2 (3) + 235 84 5.5102667928 149.9419823364 A1 A1 (1) + 236 167 5.5150694028 150.0726679983 B1 B1 (2) + 237 243 5.5382632622 150.7038049989 B2 B2 (3) + 238 85 5.5386855271 150.7152954086 A1 A1 (1) + 239 296 5.5389351437 150.7220878232 A2 A2 (4) + 240 168 5.5463757884 150.9245580586 B1 B1 (2) + 241 86 5.6626401054 154.0882709648 A1 A1 (1) + 242 297 5.7681625342 156.9596822308 A2 A2 (4) + 243 244 5.8567099664 159.3691803571 B2 B2 (3) + 244 169 5.9041151939 160.6591421789 B1 B1 (2) + 245 298 5.9076898949 160.7564147382 A2 A2 (4) + 246 87 5.9206064175 161.1078911884 A1 A1 (1) + 247 299 5.9279362077 161.3073449183 A2 A2 (4) + 248 245 5.9326783702 161.4363857191 B2 B2 (3) + 249 88 5.9396258186 161.6254354014 A1 A1 (1) + 250 170 5.9440349833 161.7454148727 B1 B1 (2) + 251 246 6.0433832274 164.4488180339 B2 B2 (3) + 252 89 6.3644531802 173.1855756175 A1 A1 (1) + 253 300 6.7331699170 183.2188681093 A2 A2 (4) + 254 90 6.7421791227 183.4640210604 A1 A1 (1) + 255 171 6.7424981611 183.4727025342 B1 B1 (2) + 256 247 6.7444154940 183.5248758170 B2 B2 (3) + 257 301 6.7455980920 183.5570559425 A2 A2 (4) + 258 172 6.7617903653 183.9976701008 B1 B1 (2) + 259 302 6.7695625171 184.2091611025 A2 A2 (4) + 260 173 6.7729483295 184.3012937420 B1 B1 (2) + 261 248 6.7790063485 184.4661408208 B2 B2 (3) + 262 91 6.7823357427 184.5567382426 A1 A1 (1) + 263 92 6.8066306459 185.2178361677 A1 A1 (1) + 264 249 6.8154232274 185.4570944750 B2 B2 (3) + 265 93 6.8321472229 185.9121775267 A1 A1 (1) + 266 174 6.8350064995 185.9899823995 B1 B1 (2) + 267 250 6.8742591713 187.0581019019 B2 B2 (3) + 268 94 6.9604831789 189.4043764303 A1 A1 (1) + 269 175 6.9643449989 189.5094618952 B1 B1 (2) + 270 303 6.9948108296 190.3384792943 A2 A2 (4) + 271 251 7.0155133453 190.9018233862 B2 B2 (3) + 272 95 7.0808447829 192.6795821838 A1 A1 (1) + 273 96 7.2620671506 197.6108935103 A1 A1 (1) + 274 176 7.2674417445 197.7571436457 B1 B1 (2) + 275 304 7.2700855453 197.8290851250 A2 A2 (4) + 276 252 7.2726065691 197.8976856696 B2 B2 (3) + 277 305 7.3005131669 198.6570628007 A2 A2 (4) + 278 177 7.3008540452 198.6663385706 B1 B1 (2) + 279 97 7.3017880175 198.6917532487 A1 A1 (1) + 280 253 7.3132722967 199.0042563754 B2 B2 (3) + 281 98 7.4632775827 203.0861077222 A1 A1 (1) + 282 178 7.4943502107 203.9316369173 B1 B1 (2) + 283 254 7.5119712916 204.4111309045 B2 B2 (3) + 284 99 7.5361480420 205.0690137310 A1 A1 (1) + 285 100 7.9813901408 217.1846671856 A1 A1 (1) + 286 101 8.0308997377 218.5318918095 A1 A1 (1) + 287 255 8.0589535904 219.2952759508 B2 B2 (3) + 288 179 8.2482298847 224.4457457641 B1 B1 (2) + 289 256 9.0161512736 245.3419490984 B2 B2 (3) + 290 306 9.0193969687 245.4302689523 A2 A2 (4) + 291 102 9.0264652841 245.6226075912 A1 A1 (1) + 292 180 9.0799917462 247.0791366743 B1 B1 (2) + 293 181 9.1634624602 249.3504902756 B1 B1 (2) + 294 307 9.1645307088 249.3795587986 A2 A2 (4) + 295 103 9.2001097559 250.3477138890 A1 A1 (1) + 296 257 9.2922534645 252.8550716738 B2 B2 (3) + 297 104 9.4433536832 256.9667176544 A1 A1 (1) + 298 182 9.6087785783 261.4681579010 B1 B1 (2) + 299 308 9.6685836595 263.0955368940 A2 A2 (4) + 300 105 9.7682723062 265.8082028795 A1 A1 (1) + 301 258 9.8025780314 266.7417091203 B2 B2 (3) + 302 259 10.0614177805 273.7850967735 B2 B2 (3) + 303 106 10.1803786894 277.0221876736 A1 A1 (1) + 304 183 10.2829146921 279.8123341567 B1 B1 (2) + 305 107 14.5413186355 395.6893965327 A1 A1 (1) + 306 108 14.6057230302 397.4419292078 A1 A1 (1) + 307 260 14.6439701053 398.4826850340 B2 B2 (3) + 308 184 14.9913846818 407.9363162738 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 23.18/ 3.26 seconds. +--executable xvscf finished with status 0 in 3.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934985 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974952 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489659 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602830 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080362 1 155 2.2708131 2 + 2 -31.8798727 1 156 2.3260068 2 + 3 -27.3472117 1 157 2.3743233 2 + 4 -20.6763002 1 158 2.4731574 2 + 5 -20.6423922 1 159 2.5095020 2 + 6 -11.3931367 1 160 2.6758919 2 + 7 -11.3714691 1 161 2.7933422 2 + 8 -4.0810501 1 162 2.9110012 2 + 9 -2.6494606 1 163 2.9425936 2 + 10 -1.5225211 1 164 3.1346374 2 + 11 -1.4877074 1 165 3.1380268 2 + 12 -0.8444201 1 166 3.1960745 2 + 13 -0.7963992 1 167 3.2798726 2 + 14 -0.7116000 1 168 3.3575025 2 + 15 -0.6503093 1 169 3.3684855 2 + 16 -0.6282287 1 170 3.5620904 2 + 17 -0.5987526 1 171 3.7365762 2 + 18 -0.3523784 1 172 3.8421974 2 + 19 -27.3704481 2 173 3.9569620 2 + 20 -20.6763005 2 174 4.1082547 2 + 21 -11.3931379 2 175 4.5741024 2 + 22 -2.6752217 2 176 4.6709458 2 + 23 -1.5224072 2 177 4.8769471 2 + 24 -0.8200928 2 178 5.3435432 2 + 25 -0.6592158 2 179 5.5013245 2 + 26 -0.6484634 2 180 5.5150694 2 + 27 -0.5971892 2 181 5.5463758 2 + 28 -0.4305620 2 182 5.9041152 2 + 29 -27.3589327 3 183 5.9440350 2 + 30 -20.6423923 3 184 6.7424982 2 + 31 -11.3714699 3 185 6.7617904 2 + 32 -2.6680209 3 186 6.7729483 2 + 33 -1.4875728 3 187 6.8350065 2 + 34 -0.7943461 3 188 6.9643450 2 + 35 -0.6622641 3 189 7.2674417 2 + 36 -0.6289024 3 190 7.3008540 2 + 37 -0.6101968 3 191 7.4943502 2 + 38 -0.3339347 3 192 8.2482299 2 + 39 -0.6666352 4 193 9.0799917 2 + 40 -0.6195615 4 194 9.1634625 2 + 41 -0.4265028 4 195 9.6087786 2 + 42 0.0082555 1 196 10.2829147 2 + 43 0.0774829 1 197 14.9913847 2 + 44 0.1210385 1 198 0.1017658 3 + 45 0.1577151 1 199 0.1318331 3 + 46 0.2614455 1 200 0.1790062 3 + 47 0.2737900 1 201 0.2842621 3 + 48 0.3533283 1 202 0.4218255 3 + 49 0.3884541 1 203 0.4817455 3 + 50 0.4294644 1 204 0.5306243 3 + 51 0.4688772 1 205 0.6600766 3 + 52 0.5158126 1 206 0.6920018 3 + 53 0.5695684 1 207 0.7718785 3 + 54 0.6018046 1 208 0.8232249 3 + 55 0.6581974 1 209 0.8848687 3 + 56 0.7211001 1 210 0.9102319 3 + 57 0.7722849 1 211 0.9476058 3 + 58 0.7899802 1 212 1.0961629 3 + 59 0.8470712 1 213 1.1758551 3 + 60 0.8923929 1 214 1.2750989 3 + 61 0.8993856 1 215 1.4376984 3 + 62 0.9755404 1 216 1.5076565 3 + 63 1.0966788 1 217 1.7647943 3 + 64 1.1186174 1 218 1.8722855 3 + 65 1.1572077 1 219 1.9068848 3 + 66 1.3027296 1 220 2.1577853 3 + 67 1.3456080 1 221 2.2336706 3 + 68 1.4531519 1 222 2.3376502 3 + 69 1.5073150 1 223 2.4007359 3 + 70 1.6680943 1 224 2.4667460 3 + 71 1.7983605 1 225 2.5293365 3 + 72 1.8391680 1 226 2.7824152 3 + 73 1.9167378 1 227 2.8290598 3 + 74 2.0174184 1 228 2.8847205 3 + 75 2.1989097 1 229 2.9298767 3 + 76 2.2798449 1 230 3.0053664 3 + 77 2.3323581 1 231 3.0943237 3 + 78 2.3992531 1 232 3.1720617 3 + 79 2.4394294 1 233 3.2503668 3 + 80 2.4967401 1 234 3.3689814 3 + 81 2.5287878 1 235 3.4548892 3 + 82 2.6588095 1 236 3.6107273 3 + 83 2.7414675 1 237 3.7500685 3 + 84 2.8239879 1 238 3.8916104 3 + 85 2.8999758 1 239 4.0757212 3 + 86 2.9178100 1 240 4.0882629 3 + 87 3.1258253 1 241 4.6325808 3 + 88 3.1546722 1 242 4.6736518 3 + 89 3.2223910 1 243 4.9715082 3 + 90 3.2984133 1 244 5.1003652 3 + 91 3.3351759 1 245 5.5096444 3 + 92 3.3782795 1 246 5.5382633 3 + 93 3.4443319 1 247 5.8567100 3 + 94 3.5515808 1 248 5.9326784 3 + 95 3.6138008 1 249 6.0433832 3 + 96 3.7945887 1 250 6.7444155 3 + 97 3.8988840 1 251 6.7790063 3 + 98 3.9813301 1 252 6.8154232 3 + 99 4.0566708 1 253 6.8742592 3 + 100 4.1158581 1 254 7.0155133 3 + 101 4.6217337 1 255 7.2726066 3 + 102 4.6369887 1 256 7.3132723 3 + 103 4.8484061 1 257 7.5119713 3 + 104 4.9264851 1 258 8.0589536 3 + 105 5.0449534 1 259 9.0161513 3 + 106 5.1563370 1 260 9.2922535 3 + 107 5.5102668 1 261 9.8025780 3 + 108 5.5386855 1 262 10.0614178 3 + 109 5.6626401 1 263 14.6439701 3 + 110 5.9206064 1 264 0.1178524 4 + 111 5.9396258 1 265 0.2252223 4 + 112 6.3644532 1 266 0.4225690 4 + 113 6.7421791 1 267 0.4706733 4 + 114 6.7823357 1 268 0.6156987 4 + 115 6.8066306 1 269 0.8415049 4 + 116 6.8321472 1 270 0.8709716 4 + 117 6.9604832 1 271 0.8891700 4 + 118 7.0808448 1 272 1.0076754 4 + 119 7.2620672 1 273 1.1385734 4 + 120 7.3017880 1 274 1.4645905 4 + 121 7.4632776 1 275 1.7555476 4 + 122 7.5361480 1 276 1.8121896 4 + 123 7.9813901 1 277 1.8693771 4 + 124 8.0308997 1 278 2.2626185 4 + 125 9.0264653 1 279 2.3037866 4 + 126 9.2001098 1 280 2.3961526 4 + 127 9.4433537 1 281 2.5011833 4 + 128 9.7682723 1 282 2.7200958 4 + 129 10.1803787 1 283 2.8812416 4 + 130 14.5413186 1 284 2.9355037 4 + 131 14.6057230 1 285 3.1300087 4 + 132 0.1027901 2 286 3.1973832 4 + 133 0.1288624 2 287 3.2816595 4 + 134 0.1746529 2 288 3.3253988 4 + 135 0.3937959 2 289 3.3720823 4 + 136 0.4267543 2 290 3.5153542 4 + 137 0.4557109 2 291 3.8786066 4 + 138 0.5457976 2 292 4.1051374 4 + 139 0.5791524 2 293 4.6489449 4 + 140 0.7196759 2 294 4.6828004 4 + 141 0.7483198 2 295 5.5094643 4 + 142 0.8330099 2 296 5.5389351 4 + 143 0.8864133 2 297 5.7681625 4 + 144 0.9405505 2 298 5.9076899 4 + 145 0.9771397 2 299 5.9279362 4 + 146 1.0828353 2 300 6.7331699 4 + 147 1.1966524 2 301 6.7455981 4 + 148 1.2822296 2 302 6.7695625 4 + 149 1.4823648 2 303 6.9948108 4 + 150 1.5184084 2 304 7.2700855 4 + 151 1.7008060 2 305 7.3005132 4 + 152 1.8167102 2 306 9.0193970 4 + 153 1.8612163 2 307 9.1645307 4 + 154 2.1924586 2 308 9.6685837 4 +------------------------------------------------------------------------ + -261.30803621290875 -31.879872721071287 -27.347211747280863 -20.676300164221338 -20.642392229814305 -11.393136744097063 -11.371469149863183 -4.0810501188523016 -2.6494605862524874 -1.5225210904279265 -1.4877073719053628 -0.84442007231498284 -0.79639923236870136 -0.71160001473183454 -0.65030930527756214 -0.62822868800243903 -0.59875261219080778 -0.35237843690383608 -27.370448087280057 -20.676300533875420 -11.393137894942820 -2.6752217014008242 -1.5224072354796816 -0.82009278071055158 -0.65921575749661876 -0.64846344705960079 -0.59718920578724344 -0.43056198003394847 -27.358932697303239 -20.642392344629499 -11.371469857437996 -2.6680208579883296 -1.4875728030797990 -0.79434611089089568 -0.66226408912569434 -0.62890244730601552 -0.61019679815936811 -0.33393471235201816 -0.66663518859001869 -0.61956148274512135 -0.42650279559044207 8.2555267064160064E-003 7.7482934429081038E-002 0.12103846098523065 0.15771509830457947 0.26144549430061925 0.27378996765826163 0.35332830333801452 0.38845412140794061 0.42946438799382686 0.46887715984865030 0.51581262974732467 0.56956839853542796 0.60180461135924024 0.65819738347235013 0.72110007560580291 0.77228490759118185 0.78998020739173402 0.84707116115293324 0.89239287040831272 0.89938560241158028 0.97554042184993883 1.0966787999193808 1.1186174201266785 1.1572076795519557 1.3027295734153277 1.3456079910969481 1.4531519448030001 1.5073150475605015 1.6680942543246902 1.7983605481874727 1.8391679762331719 1.9167378154552555 2.0174183500715954 2.1989097480149393 2.2798449013732864 2.3323581473533181 2.3992530679342612 2.4394293881808520 2.4967401076758979 2.5287878362591973 2.6588095406222685 2.7414674654937747 2.8239878564988734 2.8999758148710550 2.9178100342031503 3.1258253165253760 3.1546721596109180 3.2223910135308000 3.2984133373294835 3.3351758551579289 3.3782794549310879 3.4443318911682623 3.5515808486026792 3.6138007629962483 3.7945887092368213 3.8988840111672975 3.9813301034584554 4.0566707742885546 4.1158580794001143 4.6217337187307166 4.6369887321973646 4.8484060808049190 4.9264850609984681 5.0449534304229040 5.1563370185277773 5.5102667928459281 5.5386855270510473 5.6626401054197304 5.9206064175464057 5.9396258185598523 6.3644531801899609 6.7421791227416437 6.7823357427153290 6.8066306458961572 6.8321472228688958 6.9604831788990662 7.0808447829170378 7.2620671505563523 7.3017880174619396 7.4632775826545181 7.5361480420375830 7.9813901407746730 8.0308997376993450 9.0264652840541331 9.2001097558682918 9.4433536831657428 9.7682723061941275 10.180378689369029 14.541318635520332 14.605723030156229 0.10279012759412960 0.12886244438245070 0.17465294236550644 0.39379590073923382 0.42675432626339732 0.45571089247981511 0.54579763937375259 0.57915237073905024 0.71967591493447425 0.74831977711486630 0.83300992670530249 0.88641333323502003 0.94055045683943617 0.97713969610704510 1.0828353227673599 1.1966523928969230 1.2822296216385827 1.4823648119140169 1.5184084427927458 1.7008059814312775 1.8167101970133046 1.8612162941673889 2.1924585863109418 2.2708130967749911 2.3260067755042875 2.3743233168804476 2.4731573776020479 2.5095020148164191 2.6758918569948857 2.7933421773015770 2.9110012241770975 2.9425935618114201 3.1346373949359574 3.1380267510295679 3.1960744753386181 3.2798725967825293 3.3575025237098641 3.3684855099354718 3.5620904195841425 3.7365762150606354 3.8421974488936863 3.9569620228761062 4.1082547301165739 4.5741023624016108 4.6709458435801103 4.8769470820664891 5.3435432407864401 5.5013245015458176 5.5150694028405844 5.5463757884003053 5.9041151938987415 5.9440349832673016 6.7424981610538834 6.7617903653056004 6.7729483294864581 6.8350064995030460 6.9643449989094011 7.2674417444630581 7.3008540451732351 7.4943502107013513 8.2482298847061468 9.0799917461865025 9.1634624601856185 9.6087785783446460 10.282914692116593 14.991384681817392 0.10176580907858554 0.13183311922539817 0.17900617840393979 0.28426214897968960 0.42182551314430605 0.48174545763075260 0.53062426447380895 0.66007663264419292 0.69200184250590080 0.77187852943568602 0.82322489654475861 0.88486870648720350 0.91023194511162586 0.94760578292874242 1.0961629486805442 1.1758551392606549 1.2750988677516930 1.4376983750636114 1.5076565090193421 1.7647943385191738 1.8722854956707795 1.9068848109529861 2.1577852605482413 2.2336706059575326 2.3376502340314000 2.4007358966887580 2.4667460177803657 2.5293365212095820 2.7824151719525561 2.8290598026570994 2.8847204566873526 2.9298766812093628 3.0053663675663573 3.0943236939215213 3.1720617411726120 3.2503667832768985 3.3689814211110432 3.4548891586974189 3.6107272547428733 3.7500684856607913 3.8916103770879622 4.0757212271772651 4.0882628652057953 4.6325807838217896 4.6736518216888996 4.9715082114662827 5.1003651801715222 5.5096444067976780 5.5382632622373595 5.8567099663541642 5.9326783701529404 6.0433832273993131 6.7444154940308962 6.7790063485266190 6.8154232274345334 6.8742591713240531 7.0155133452783947 7.2726065691155535 7.3132722967461632 7.5119712915637082 8.0589535903849754 9.0161512736018850 9.2922534645480841 9.8025780313798361 10.061417780525506 14.643970105321161 0.11785238170633462 0.22522226454438732 0.42256897254872589 0.47067328022496402 0.61569870017545247 0.84150490530302757 0.87097160407483143 0.88916999518572282 1.0076754356363107 1.1385733542287388 1.4645905168183335 1.7555476278064912 1.8121896334427507 1.8693770937841090 2.2626185333431104 2.3037865701387990 2.3961526051142679 2.5011833255349027 2.7200958036438556 2.8812416497117836 2.9355036669732226 3.1300087439826401 3.1973832001256555 3.2816594834039039 3.3253987752349770 3.3720822624304354 3.5153542183550091 3.8786065891066053 4.1051373625046619 4.6489449074239602 4.6828004470532960 5.5094642660178934 5.5389351437092937 5.7681625341681322 5.9076898948928118 5.9279362076940911 6.7331699170153820 6.7455980919549328 6.7695625170787910 6.9948108295860782 7.2700855453368218 7.3005131668795631 9.0193969687088451 9.1645307088145298 9.6685836595121355 + @CHECKOUT-I, Total execution time (CPU/WALL): 665.51/ 137.55 seconds. +--executable xvtran finished with status 0 in 137.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.27/ 34.85 seconds. +--executable xintprc finished with status 0 in 35.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.58/ 6.59 seconds. +--executable xfillfc finished with status 0 in 6.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98031 1.98021 1.98016 1.96122 1.96115 1.96051 + 1.96025 1.95067 1.93843 1.93816 1.93792 1.93762 1.93698 1.93432 + 1.93152 1.93138 1.93103 1.92833 1.91599 1.89697 1.88746 1.88277 + 1.87752 0.12836 0.11536 0.11269 0.10240 0.08076 0.07710 0.07315 + 0.07036 0.06316 0.02748 0.02644 0.02600 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01467 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00753 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00629 0.00622 0.00586 0.00553 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00293 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1126.64/ 174.44 seconds. +--executable xdens finished with status 0 in 174.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 77.24/ 59.66 seconds. +--executable xanti finished with status 0 in 59.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 892.44/ 29.42 seconds. +--executable xbcktrn finished with status 0 in 29.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2928890451 + C #2 y -2.0459745151 + C #2 z 1.4076690433 + C #3 x 2.7030750459 + C #3 z -0.0744201719 + O #4 y 2.6492351869 + O #4 z -1.7016233593 + O #5 x -3.3173912731 + O #5 z 0.0754854428 + + + FE#1 0.0000000000 0.0000000000 0.2928890451 + C #2 1 0.0000000000 -1.0229872575 0.7038345217 + C #2 2 0.0000000000 1.0229872575 0.7038345217 + C #3 1 1.3515375229 0.0000000000 -0.0372100859 + C #3 2 -1.3515375229 0.0000000000 -0.0372100859 + O #4 1 0.0000000000 1.3246175935 -0.8508116797 + O #4 2 0.0000000000 -1.3246175935 -0.8508116797 + O #5 1 -1.6586956366 0.0000000000 0.0377427214 + O #5 2 1.6586956366 0.0000000000 0.0377427214 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2195406299 + C #2 y -22.5637895979 + C #2 z -1.2187664503 + C #3 x 12.0739665739 + C #3 z -6.3334206816 + O #4 y -93.9691521367 + O #4 z 53.8081436319 + O #5 x 109.4835556078 + O #5 z -7.0364158700 + + + FE#1 0.0000000000 0.0000000000 -39.2195406299 + C #2 1 0.0000000000 -11.2818947990 -0.6093832252 + C #2 2 0.0000000000 11.2818947990 -0.6093832252 + C #3 1 6.0369832870 0.0000000000 -3.1667103408 + C #3 2 -6.0369832870 0.0000000000 -3.1667103408 + O #4 1 0.0000000000 -46.9845760684 26.9040718159 + O #4 2 0.0000000000 46.9845760684 26.9040718159 + O #5 1 54.7417778039 0.0000000000 -3.5182079350 + O #5 2 -54.7417778039 0.0000000000 -3.5182079350 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2228351557 + C #2 y -0.7377926416 + C #2 z 0.5292062793 + C #3 x 0.9971956238 + C #3 z -0.0364925405 + O #4 y 1.1575477357 + O #4 z -0.7477484478 + O #5 x -1.4858881681 + O #5 z 0.0321995533 + + + FE#1 0.0000000000 0.0000000000 0.2228351557 + C #2 1 0.0000000000 -0.3688963208 0.2646031397 + C #2 2 0.0000000000 0.3688963208 0.2646031397 + C #3 1 0.4985978119 0.0000000000 -0.0182462703 + C #3 2 -0.4985978119 0.0000000000 -0.0182462703 + O #4 1 0.0000000000 0.5787738678 -0.3738742239 + O #4 2 0.0000000000 -0.5787738678 -0.3738742239 + O #5 1 -0.7429440841 0.0000000000 0.0160997766 + O #5 2 0.7429440841 0.0000000000 0.0160997766 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01413657 -5.11942540 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.39 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.4962188441 + C #2 y 8.1182164845 + C #2 z 2.9688931770 + C #3 x -0.6912530662 + C #3 z 2.3134865220 + O #4 y 52.6628648898 + O #4 z -30.5134138599 + O #5 x -62.1951221269 + O #5 z 3.7348153167 + + + FE#1 0.0000000000 0.0000000000 21.4962188441 + C #2 1 0.0000000000 4.0591082423 1.4844465885 + C #2 2 0.0000000000 -4.0591082423 1.4844465885 + C #3 1 -0.3456265331 0.0000000000 1.1567432610 + C #3 2 0.3456265331 0.0000000000 1.1567432610 + O #4 1 0.0000000000 26.3314324449 -15.2567069299 + O #4 2 0.0000000000 -26.3314324449 -15.2567069299 + O #5 1 -31.0975610634 0.0000000000 1.8674076584 + O #5 2 31.0975610634 0.0000000000 1.8674076584 + + + Evaluation of 2e integral derivatives required 8081.26 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000610858 + C #2 y -0.0001369395 + C #2 z 0.0001793182 + C #3 x 0.0002058100 + C #3 z 0.0000247464 + O #4 y 0.0001572634 + O #4 z -0.0001371020 + O #5 x -0.0001729569 + O #5 z -0.0000058767 + + + FE#1 0.0000000000 0.0000000000 -0.0000610858 + C #2 1 0.0000000000 -0.0000684698 0.0000896591 + C #2 2 0.0000000000 0.0000684698 0.0000896591 + C #3 1 0.0001029050 0.0000000000 0.0000123732 + C #3 2 -0.0001029050 0.0000000000 0.0000123732 + O #4 1 0.0000000000 0.0000786317 -0.0000685510 + O #4 2 0.0000000000 -0.0000786317 -0.0000685510 + O #5 1 -0.0000864784 0.0000000000 -0.0000029384 + O #5 2 0.0000864784 0.0000000000 -0.0000029384 + + + Molecular gradient norm 0.414E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69399312 -1.76395486 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8086.60/ 408.43 seconds. +--executable xvdint finished with status 0 in 408.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8992809838280162E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000061085802423 + 0.000000000000000 -0.000068469757049 0.000089659087569 + 0.000000000000000 0.000068469757049 0.000089659087569 + 0.000102905012977 0.000000000000000 0.000012373207878 + -0.000102905012977 0.000000000000000 0.000012373207878 + 0.000000000000000 0.000078631712308 -0.000068551021323 + 0.000000000000000 -0.000078631712308 -0.000068551021323 + -0.000086478428512 0.000000000000000 -0.000002938372961 + 0.000086478428512 0.000000000000000 -0.000002938372961 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000010 + [RC1 ] 3.367405113165300 0.000100341896337 + [AC1 ] 1.126846627232948 -0.000173621117028 + [RC1 ] 3.367405113165300 0.000100341896337 + [AC1 ] 1.126846627232948 -0.000173621117028 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.452049945519965 0.000102522181325 + [AC2 ] 1.598539764176149 -0.000052550621676 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.452049945519965 0.000102522181325 + [AC2 ] 1.598539764176149 -0.000052550621676 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.539190501387669 -0.000101748849121 + [AO1 ] 1.076166162575408 0.000127444773230 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.539190501387669 -0.000101748849121 + [AO1 ] 1.076166162575408 0.000127444773230 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617804038215779 -0.000086381558634 + [AO2 ] 1.595085087723306 0.000028301112591 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617804038215779 -0.000086381558634 + [AO2 ] 1.595085087723306 0.000028301112591 + [D180 ] 3.141592653589793 0.000000000000000 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.266214 -0.479726 0.235876 0.006741 -0.272642 + AC1 -0.479726 0.883910 -0.520130 0.060993 0.480421 + RC2 0.235876 -0.520130 1.226399 -0.209846 -0.246168 + AC2 0.006741 0.060993 -0.209846 1.263107 0.000501 + RO1 -0.272642 0.480421 -0.246168 0.000501 1.278340 + AO1 0.370914 -0.542911 0.364491 0.011418 -0.371014 + RO2 -0.202403 0.482598 -0.175603 0.162569 0.211863 + AO2 -0.033901 -0.018233 0.121902 -0.758679 0.028560 + + AO1 RO2 AO2 + RC1 0.370914 -0.202403 -0.033901 + AC1 -0.542911 0.482598 -0.018233 + RC2 0.364491 -0.175603 0.121902 + AC2 0.011418 0.162569 -0.758679 + RO1 -0.371014 0.211863 0.028560 + AO1 0.680252 -0.325114 -0.039789 + RO2 -0.325114 1.126062 -0.086018 + AO2 -0.039789 -0.086018 0.817858 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.073443 0.000832 0.246486 0.489733 0.068629 + AC1 0.759264 0.162214 0.374735 0.126149 -0.018416 + RC2 0.127633 0.001141 0.344465 -0.407836 -0.720515 + AC2 0.122196 -0.592034 0.049973 -0.188663 -0.049207 + RO1 -0.069501 -0.000729 -0.232845 -0.505341 -0.016640 + AO1 0.575353 0.145517 -0.701786 -0.079453 0.001402 + RO2 -0.144178 -0.001080 -0.350511 0.506535 -0.686991 + AO2 0.173937 -0.775889 -0.089928 0.155125 0.033945 + + 6 7 8 + RC1 0.708903 0.175590 0.394875 + AC1 -0.005717 -0.076661 -0.484372 + RC2 0.021242 -0.117792 0.406515 + AC2 -0.006795 0.758743 -0.135332 + RO1 0.704146 -0.166225 -0.402309 + AO1 0.005420 0.113293 0.368933 + RO2 0.032386 0.064702 -0.350119 + AO2 0.005090 -0.573649 0.073076 + The eigenvalues of the Hessian matrix: + 0.20869 0.25000 0.36958 0.94469 0.99674 0.99962 + 1.88014 2.89270 + Gradients along Hessian eigenvectors: + -0.00003 -0.00000 -0.00006 -0.00000 0.00000 0.00000 + -0.00002 0.00041 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00019. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0001003419 -0.0000004210 1.7819540370 1.7819536160 + AC1 -0.0001736211 0.0096328590 64.5635558990 64.5731887580 + RC2 0.0001025222 0.0000065803 1.8267461531 1.8267527334 + AC2 -0.0000525506 0.0020344499 91.5895818711 91.5916163210 + RO1 -0.0001017488 0.0000011040 2.9312133658 2.9312144698 + AO1 0.0001274448 -0.0039152334 61.6597791704 61.6558639370 + RO2 -0.0000863816 -0.0000101564 2.9728138577 2.9728037013 + AO2 0.0000283011 -0.0002990656 91.3916434908 91.3913444252 +-------------------------------------------------------------------------- + Minimum force: 0.000028301 / RMS force: 0.000105085 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264377357 0.0403463529 0.0510351762 + Rotational constants (in MHz): + 792.5834888628 1209.5534002765 1529.9963064878 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.66797337 + X 0 -0.00000000 0.00000000 1.69418478 + C 6 -0.00000000 -3.04121893 0.77784793 + C 6 0.00000000 3.04121893 0.77784793 + C 6 3.45073054 -0.00000000 -0.76385569 + C 6 -3.45073054 0.00000000 -0.76385569 + O 8 -0.00000000 -4.87510927 1.96184869 + O 8 0.00000000 4.87510927 1.96184869 + O 8 5.61612855 -0.00000000 -0.80437967 + O 8 -5.61612855 0.00000000 -0.80437967 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78195 1.68081 0.00000 + C [ 4] 1.78195 1.68081 3.21869 0.00000 + C [ 5] 1.82675 2.24196 2.56710 2.56710 0.00000 + C [ 6] 1.82675 2.24196 2.56710 2.56710 3.65210 + O [ 7] 2.93121 2.58368 1.15514 4.23574 3.47423 + O [ 8] 2.93121 2.58368 4.23574 1.15514 3.47423 + O [ 9] 2.97280 3.25277 3.48186 3.48186 1.14608 + O [10] 2.97280 3.25277 3.48186 3.48186 4.79802 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47423 0.00000 + O [ 8] 3.47423 5.15959 0.00000 + O [ 9] 4.79802 4.19887 4.19887 0.00000 + O [10] 1.14608 4.19887 4.19887 5.94385 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510351762 0.0403463529 0.0264377357 + Rotational constants (in MHz): + 1529.9963064878 1209.5534002765 792.5834888628 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.26/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.667973371719394 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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0.34340599999999999 + 2 2 + 1.0970000000000000 1.0000000000000000 0.0000000000000000 + 0.31800000000000000 0.0000000000000000 1.0000000000000000 + 1 1 + 0.76100000000000001 1.0000000000000000 + 6.00000000 1 4 1 1 1 1 +C #3 3.450730539972100 -0.000000000000001 -0.763855690823593 + 10 4 + 8236.0000000000000 5.3100000000000000E-004 0.0000000000000000 + 1235.0000000000000 4.1079999999999997E-003 0.0000000000000000 + 280.80000000000001 2.1087000000000002E-002 0.0000000000000000 + 79.269999999999996 8.1852999999999995E-002 0.0000000000000000 + 25.590000000000000 0.23481700000000000 0.0000000000000000 + 8.9969999999999999 0.43440099999999998 0.0000000000000000 - + 3.3190000000000000 0.34612900000000002 0.0000000000000000 - + 0.90590000000000004 3.9378000000000003E-002 1.0000000000000000 + 0.36430000000000001 -8.9829999999999997E-003 0.0000000000000000 + 0.12850000000000000 2.3850000000000000E-003 0.0000000000000000 + 5 3 + 18.710000000000001 0.0000000000000000 1.4031000000000000E-002 + 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47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 586.8398612010 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.39/ 0.11 SECONDS. + @TWOEL-I, 24934955 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489613 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52974936 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82602816 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263002320. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3530.90/ 150.83 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3532.98/ 150.97 seconds. +--executable xvmol finished with status 0 in 150.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.50/ 0.10 seconds. +--executable xvmol2ja finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.328790519482482 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 1 -1713.328848384020148 0.2100736121D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 2 -1713.328877336904497 0.1276561415D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 3 -1713.328891824005495 0.1050296149D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 4 -1713.328899073099819 0.7280911010D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 5 -1713.328902701704010 0.4480152941D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 6 -1713.328904517905812 0.2945436256D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 7 -1713.328905426755682 0.2434000988D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.328906349915542 0.1932189008D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 -1713.328906352303875 0.6967655413D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 10 -1713.328906353779530 0.9058944919D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 11 -1713.328906353864113 0.9809582248D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 12 -1713.328906354160154 0.2652718951D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 13 -1713.328906354229275 0.1450589229D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 14 -1713.328906354298852 0.1373081393D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 15 -1713.328906354348419 0.9670936141D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 16 -1713.328906354334322 0.7418049295D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 17 -1713.328906354350238 0.3334702981D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 18 -1713.328906354350238 0.1954788036D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 19 -1713.328906354392984 0.1175971947D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 20 -1713.328906354384344 0.9947698542D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 21 -1713.328906354363426 0.7874941176D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 22 -1713.328906354387527 0.6611186475D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 23 -1713.328906354383435 0.9210911758D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 24 -1713.328906354336596 0.6821282690D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 25 -1713.328906354372975 0.1372500893D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 26 -1713.328906354366154 0.2232194710D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 27 -1713.328906354397532 0.1422065227D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 28 -1713.328906354354331 0.9854675320D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 29 -1713.328906354355240 0.8706578636D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 30 -1713.328906354390256 0.5964452710D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 31 -1713.328906354339324 0.1897452484D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 32 -1713.328906354345690 0.1697373686D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 33 -1713.328906354394348 0.1593941745D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 34 -1713.328906354367064 0.1000188654D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 35 -1713.328906354359333 0.1068901034D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 36 -1713.328906354366609 0.9918390831D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 37 -1713.328906354339779 0.4698328615D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 38 -1713.328906354363426 0.7273241565D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 39 -1713.328906354381161 0.1257562876D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 40 -1713.328906354365245 0.1317550202D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 41 -1713.328906354372975 0.1915710257D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 42 -1713.328906354379342 0.6671416974D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 43 -1713.328906354358423 0.8371608962D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 44 -1713.328906354372521 0.4468026393D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 45 -1713.328906354352966 0.3911059476D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000369 + E(SCF)= -1713.328906354363880 0.7763021059D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080035993 -7110.5522714287 A1 A1 (1) + 2 2 -31.8798322501 -867.4943380863 A1 A1 (1) + 3 109 -27.3704063395 -744.7866207188 B1 B1 (2) + 4 185 -27.3589059926 -744.4736803686 B2 B2 (3) + 5 3 -27.3471605563 -744.1540707998 A1 A1 (1) + 6 110 -20.6762992078 -562.6307050356 E B1 (2) + 7 4 -20.6762988380 -562.6306949732 E A1 (1) + 8 186 -20.6424070956 -561.7084537779 E B2 (3) + 9 5 -20.6424069806 -561.7084506476 E A1 (1) + 10 111 -11.3931282687 -310.0227814461 E B1 (2) + 11 6 -11.3931271171 -310.0227501088 E A1 (1) + 12 187 -11.3714946821 -309.4341016255 E B2 (3) + 13 7 -11.3714939678 -309.4340821895 E A1 (1) + 14 8 -4.0810107776 -111.0499489279 A1 A1 (1) + 15 112 -2.6751842014 -72.7954629697 B1 B1 (2) + 16 188 -2.6679956286 -72.5998519597 B2 B2 (3) + 17 9 -2.6494086500 -72.0940745578 A1 A1 (1) + 18 10 -1.5225309780 -41.4301741804 A1 A1 (1) + 19 113 -1.5224171574 -41.4270769647 B1 B1 (2) + 20 11 -1.4876793319 -40.4818126755 A1 A1 (1) + 21 189 -1.4875447878 -40.4781515467 B2 B2 (3) + 22 12 -0.8444185595 -22.9777971732 A1 A1 (1) + 23 114 -0.8200914556 -22.3158230205 B1 B1 (2) + 24 13 -0.7964059596 -21.6713079088 A1 A1 (1) + 25 190 -0.7943559586 -21.6155245452 B2 B2 (3) + 26 14 -0.7115965292 -19.3635259828 A1 A1 (1) + 27 261 -0.6666371273 -18.1401184584 A2 A2 (4) + 28 191 -0.6622679785 -18.0212278757 B2 B2 (3) + 29 115 -0.6592131976 -17.9381030615 B1 B1 (2) + 30 15 -0.6503114297 -17.6958736440 A1 A1 (1) + 31 116 -0.6484587960 -17.6454609170 B1 B1 (2) + 32 192 -0.6288948874 -17.1130998987 B2 B2 (3) + 33 16 -0.6282059406 -17.0943527043 A1 A1 (1) + 34 262 -0.6195539922 -16.8589212184 A2 A2 (4) + 35 193 -0.6101793673 -16.6038247050 B2 B2 (3) + 36 17 -0.5987580385 -16.2930345501 A1 A1 (1) + 37 117 -0.5971813492 -16.2501306531 B1 B1 (2) + 38 118 -0.4304571214 -11.7133337676 B1 B1 (2) + 39 263 -0.4264769797 -11.6050286056 A2 A2 (4) + 40 18 -0.3524529343 -9.5907319248 A1 A1 (1) + 41 194 -0.3339059018 -9.0860415127 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082303214 0.2239584325 A1 A1 (1) + 43 20 0.0774787613 2.1083042793 A1 A1 (1) + 44 195 0.1017668072 2.7692156078 B2 B2 (3) + 45 119 0.1027906828 2.7970766804 B1 B1 (2) + 46 264 0.1178566075 3.2070413340 A2 A2 (4) + 47 21 0.1210292549 3.2933734589 A1 A1 (1) + 48 120 0.1288842331 3.5071182817 B1 B1 (2) + 49 196 0.1318127574 3.5868074777 B2 B2 (3) + 50 22 0.1576672519 4.2903440404 A1 A1 (1) + 51 121 0.1746193511 4.7516341127 B1 B1 (2) + 52 197 0.1790889263 4.8732574358 B2 B2 (3) + 53 265 0.2252140599 6.1283861306 A2 A2 (4) + 54 23 0.2614795684 7.1152207873 A1 A1 (1) + 55 24 0.2737861356 7.4500995049 A1 A1 (1) + 56 198 0.2842671498 7.7353024003 B2 B2 (3) + 57 25 0.3533435953 9.6149680425 A1 A1 (1) + 58 26 0.3884471571 10.5701845232 A1 A1 (1) + 59 122 0.3937983398 10.7157976059 B1 B1 (2) + 60 199 0.4218629284 11.4794738873 B2 B2 (3) + 61 266 0.4225669418 11.4986310667 A2 A2 (4) + 62 123 0.4267587556 11.6126961169 B1 B1 (2) + 63 27 0.4294360150 11.6855480495 A1 A1 (1) + 64 124 0.4556711064 12.3994411796 B1 B1 (2) + 65 28 0.4688425709 12.7578549506 A1 A1 (1) + 66 267 0.4707159446 12.8088320408 A2 A2 (4) + 67 200 0.4817172262 13.1081921334 B2 B2 (3) + 68 29 0.5158117528 14.0359513666 A1 A1 (1) + 69 201 0.5306258010 14.4390621130 B2 B2 (3) + 70 125 0.5458055549 14.8521242154 B1 B1 (2) + 71 30 0.5695441412 15.4980839889 A1 A1 (1) + 72 126 0.5791441413 15.7593132722 B1 B1 (2) + 73 31 0.6018125392 16.3761517403 A1 A1 (1) + 74 268 0.6157019601 16.7541020955 A2 A2 (4) + 75 32 0.6582163362 17.9109770832 A1 A1 (1) + 76 202 0.6600423839 17.9606663687 B2 B2 (3) + 77 203 0.6919698877 18.8294579151 B2 B2 (3) + 78 127 0.7196800764 19.5834904849 B1 B1 (2) + 79 33 0.7210828027 19.6216606070 A1 A1 (1) + 80 128 0.7483398262 20.3633619237 B1 B1 (2) + 81 204 0.7718686165 21.0036128574 B2 B2 (3) + 82 34 0.7723038737 21.0154568076 A1 A1 (1) + 83 35 0.7900576180 21.4985607512 A1 A1 (1) + 84 205 0.8231730002 22.3996761116 B2 B2 (3) + 85 129 0.8330499055 22.6684403704 B1 B1 (2) + 86 269 0.8414251367 22.8963419967 A2 A2 (4) + 87 36 0.8470928044 23.0505670758 A1 A1 (1) + 88 270 0.8709093859 23.6986492077 A2 A2 (4) + 89 206 0.8848371219 24.0776421716 B2 B2 (3) + 90 130 0.8864092110 24.1204208886 B1 B1 (2) + 91 271 0.8892027273 24.1964363340 A2 A2 (4) + 92 37 0.8923530924 24.2821621249 A1 A1 (1) + 93 38 0.8993742172 24.4732166454 A1 A1 (1) + 94 207 0.9102641020 24.7695454735 B2 B2 (3) + 95 131 0.9405108443 25.5926011771 B1 B1 (2) + 96 208 0.9475952485 25.7853776144 B2 B2 (3) + 97 39 0.9755394145 26.5457770294 A1 A1 (1) + 98 132 0.9771490459 26.5895773269 B1 B1 (2) + 99 272 1.0077130187 27.4212653090 A2 A2 (4) + 100 133 1.0828064976 29.4646627546 B1 B1 (2) + 101 209 1.0962370603 29.8301269452 B2 B2 (3) + 102 40 1.0966556605 29.8415176362 A1 A1 (1) + 103 41 1.1185806368 30.4381265731 A1 A1 (1) + 104 273 1.1385882215 30.9825606305 A2 A2 (4) + 105 42 1.1569949180 31.4834323064 A1 A1 (1) + 106 210 1.1757046267 31.9925493628 B2 B2 (3) + 107 134 1.1966297993 32.5619522572 B1 B1 (2) + 108 211 1.2752628945 34.7016675593 B2 B2 (3) + 109 135 1.2822523307 34.8918597865 B1 B1 (2) + 110 43 1.3027309845 35.4491122859 A1 A1 (1) + 111 44 1.3456138175 36.6160134950 A1 A1 (1) + 112 212 1.4377081867 39.1220286860 B2 B2 (3) + 113 45 1.4532169857 39.5440445607 A1 A1 (1) + 114 274 1.4645867324 39.8534310965 A2 A2 (4) + 115 136 1.4823366768 40.3364316403 B1 B1 (2) + 116 46 1.5074892285 41.0208673691 A1 A1 (1) + 117 213 1.5076846358 41.0261846716 B2 B2 (3) + 118 137 1.5183056163 41.3151962432 B1 B1 (2) + 119 47 1.6679065401 45.3860443391 A1 A1 (1) + 120 138 1.7007914182 46.2808873635 B1 B1 (2) + 121 275 1.7555862166 47.7719296312 A2 A2 (4) + 122 214 1.7648083737 48.0228772840 B2 B2 (3) + 123 48 1.7983432893 48.9354087311 A1 A1 (1) + 124 276 1.8121618478 49.3114308239 A2 A2 (4) + 125 139 1.8167034386 49.4350137910 B1 B1 (2) + 126 49 1.8391757634 50.0465168388 A1 A1 (1) + 127 140 1.8612597862 50.6474536483 B1 B1 (2) + 128 277 1.8693874919 50.8686197639 A2 A2 (4) + 129 215 1.8721949337 50.9450141399 B2 B2 (3) + 130 216 1.9069211451 51.8899623926 B2 B2 (3) + 131 50 1.9167663580 52.1578642570 A1 A1 (1) + 132 51 2.0173671627 54.8953513237 A1 A1 (1) + 133 217 2.1574204197 58.7063941944 B2 B2 (3) + 134 141 2.1924544421 59.6597184118 B1 B1 (2) + 135 52 2.1989214981 59.8356959509 A1 A1 (1) + 136 218 2.2337174575 60.7825421432 B2 B2 (3) + 137 278 2.2626925781 61.5709952582 A2 A2 (4) + 138 142 2.2706707835 61.7880932651 B1 B1 (2) + 139 53 2.2798455380 62.0377510278 A1 A1 (1) + 140 279 2.3037966532 62.6894940064 A2 A2 (4) + 141 143 2.3259907579 63.2934262988 B1 B1 (2) + 142 54 2.3323502861 63.4664778593 A1 A1 (1) + 143 219 2.3376108954 63.6096263139 B2 B2 (3) + 144 144 2.3743403757 64.6090862842 B1 B1 (2) + 145 280 2.3961686925 65.2030649832 A2 A2 (4) + 146 55 2.3992540193 65.2870209945 A1 A1 (1) + 147 220 2.4007254085 65.3270595295 B2 B2 (3) + 148 56 2.4395054874 66.3823191234 A1 A1 (1) + 149 221 2.4666908492 67.1220704272 B2 B2 (3) + 150 145 2.4731758283 67.2985356800 B1 B1 (2) + 151 57 2.4965504303 67.9345909353 A1 A1 (1) + 152 281 2.5011463031 68.0596509929 A2 A2 (4) + 153 146 2.5094999475 68.2869652144 B1 B1 (2) + 154 58 2.5287916341 68.8119186953 A1 A1 (1) + 155 222 2.5292643919 68.8247830867 B2 B2 (3) + 156 59 2.6588192733 72.3501506381 A1 A1 (1) + 157 147 2.6759994627 72.8176473587 B1 B1 (2) + 158 282 2.7198389583 74.0105806793 A2 A2 (4) + 159 60 2.7413933110 74.5971044358 A1 A1 (1) + 160 223 2.7823286916 75.7110127709 B2 B2 (3) + 161 148 2.7933694019 76.0114457719 B1 B1 (2) + 162 61 2.8239926911 76.8447478366 A1 A1 (1) + 163 224 2.8292463777 76.9877079178 B2 B2 (3) + 164 283 2.8812824427 78.4036812319 A2 A2 (4) + 165 225 2.8847844803 78.4989765185 B2 B2 (3) + 166 62 2.8999313907 78.9111449059 A1 A1 (1) + 167 149 2.9109534420 79.2110701709 B1 B1 (2) + 168 63 2.9178021473 79.3974329151 A1 A1 (1) + 169 226 2.9298370279 79.7249186663 B2 B2 (3) + 170 284 2.9354928529 79.8788214888 A2 A2 (4) + 171 150 2.9426095158 80.0724757314 B1 B1 (2) + 172 227 3.0053823596 81.7806116514 B2 B2 (3) + 173 228 3.0944979799 84.2055709622 B2 B2 (3) + 174 64 3.1258812890 85.0595542192 A1 A1 (1) + 175 285 3.1299986698 85.1715938457 A2 A2 (4) + 176 151 3.1346114063 85.2971127859 B1 B1 (2) + 177 152 3.1379156015 85.3870245096 B1 B1 (2) + 178 65 3.1544443413 85.8367943851 A1 A1 (1) + 179 229 3.1720850892 86.3168235390 B2 B2 (3) + 180 153 3.1961459582 86.9715530714 B1 B1 (2) + 181 286 3.1976082398 87.0113437757 A2 A2 (4) + 182 66 3.2224351335 87.6869178993 A1 A1 (1) + 183 230 3.2503544234 88.4466404011 B2 B2 (3) + 184 154 3.2798948268 89.2504756442 B1 B1 (2) + 185 287 3.2816169620 89.2973373257 A2 A2 (4) + 186 67 3.2984490816 89.7553625837 A1 A1 (1) + 187 288 3.3254275506 90.4894840469 A2 A2 (4) + 188 68 3.3351758170 90.7547478624 A1 A1 (1) + 189 155 3.3574972833 91.3621458402 B1 B1 (2) + 190 156 3.3684709020 91.6607531867 B1 B1 (2) + 191 231 3.3689456843 91.6736726683 B2 B2 (3) + 192 289 3.3720473520 91.7580733372 A2 A2 (4) + 193 69 3.3782468822 91.9267711325 A1 A1 (1) + 194 70 3.4443958073 93.7267748944 A1 A1 (1) + 195 232 3.4548423132 94.0110387706 B2 B2 (3) + 196 290 3.5153341042 95.6571040896 A2 A2 (4) + 197 71 3.5515885369 96.6436373556 A1 A1 (1) + 198 157 3.5621454650 96.9309059749 B1 B1 (2) + 199 233 3.6107540798 98.2536136288 B2 B2 (3) + 200 72 3.6137578399 98.3353500976 A1 A1 (1) + 201 158 3.7366304654 101.6788842170 B1 B1 (2) + 202 234 3.7497826701 102.0367739024 B2 B2 (3) + 203 73 3.7945817133 103.2558178440 A1 A1 (1) + 204 159 3.8421503553 104.5502263992 B1 B1 (2) + 205 291 3.8785832687 105.5416163725 A2 A2 (4) + 206 235 3.8915150303 105.8935074971 B2 B2 (3) + 207 74 3.8989875528 106.0968451723 A1 A1 (1) + 208 160 3.9569078330 107.6729361215 B1 B1 (2) + 209 75 3.9813271470 108.3374194373 A1 A1 (1) + 210 76 4.0567144026 110.3888109535 A1 A1 (1) + 211 236 4.0757151779 110.9058483356 B2 B2 (3) + 212 237 4.0885069631 111.2539305063 B2 B2 (3) + 213 292 4.1050338743 111.7036506227 A2 A2 (4) + 214 161 4.1082434747 111.7909882911 B1 B1 (2) + 215 77 4.1157128261 111.9942396754 A1 A1 (1) + 216 162 4.5740914006 124.4673548074 B1 B1 (2) + 217 78 4.6217455286 125.7640895556 A1 A1 (1) + 218 238 4.6323844436 126.0535891504 B2 B2 (3) + 219 79 4.6370028130 126.1792613724 A1 A1 (1) + 220 293 4.6489639628 126.5047408042 A2 A2 (4) + 221 163 4.6708544570 127.1004114362 B1 B1 (2) + 222 239 4.6736583958 127.1767104876 B2 B2 (3) + 223 294 4.6826698298 127.4219240742 A2 A2 (4) + 224 80 4.8484999164 131.9343901407 A1 A1 (1) + 225 164 4.8769302638 132.7080192238 B1 B1 (2) + 226 81 4.9264619371 134.0558445753 A1 A1 (1) + 227 240 4.9715332273 135.2822967336 B2 B2 (3) + 228 82 5.0448788177 137.2781317143 A1 A1 (1) + 229 241 5.1003300790 138.7870372453 B2 B2 (3) + 230 83 5.1561642578 140.3063624923 A1 A1 (1) + 231 165 5.3435652864 145.4058037311 B1 B1 (2) + 232 166 5.5013114404 149.6982948068 B1 B1 (2) + 233 295 5.5094650670 149.9201662660 A2 A2 (4) + 234 242 5.5096453726 149.9250726320 B2 B2 (3) + 235 84 5.5102671966 149.9419933244 A1 A1 (1) + 236 167 5.5150545451 150.0722636999 B1 B1 (2) + 237 243 5.5382526267 150.7035155906 B2 B2 (3) + 238 85 5.5386748306 150.7150043442 A1 A1 (1) + 239 296 5.5389243702 150.7217946613 A2 A2 (4) + 240 168 5.5463786681 150.9246364205 B1 B1 (2) + 241 86 5.6625145583 154.0848546548 A1 A1 (1) + 242 297 5.7683163674 156.9638682472 A2 A2 (4) + 243 244 5.8566234721 159.3668267275 B2 B2 (3) + 244 169 5.9041330073 160.6596269059 B1 B1 (2) + 245 298 5.9077051735 160.7568304907 A2 A2 (4) + 246 87 5.9206332608 161.1086216303 A1 A1 (1) + 247 299 5.9278558500 161.3051582731 A2 A2 (4) + 248 245 5.9326388774 161.4353110661 B2 B2 (3) + 249 88 5.9395687637 161.6238828585 A1 A1 (1) + 250 170 5.9439535877 161.7431999877 B1 B1 (2) + 251 246 6.0433039292 164.4466602206 B2 B2 (3) + 252 89 6.3642722514 173.1806522948 A1 A1 (1) + 253 300 6.7330896496 183.2166839206 A2 A2 (4) + 254 90 6.7421818250 183.4640945929 A1 A1 (1) + 255 171 6.7425033635 183.4728441001 B1 B1 (2) + 256 247 6.7444165035 183.5249032848 B2 B2 (3) + 257 301 6.7455972275 183.5570324192 A2 A2 (4) + 258 172 6.7618503032 183.9993010934 B1 B1 (2) + 259 302 6.7695522251 184.2088810437 A2 A2 (4) + 260 173 6.7729307990 184.3008167139 B1 B1 (2) + 261 248 6.7789755442 184.4653025913 B2 B2 (3) + 262 91 6.7822846885 184.5553489863 A1 A1 (1) + 263 92 6.8065859605 185.2166202166 A1 A1 (1) + 264 249 6.8150839930 185.4478634357 B2 B2 (3) + 265 93 6.8322051725 185.9137544156 A1 A1 (1) + 266 174 6.8347802346 185.9838254171 B1 B1 (2) + 267 250 6.8742724595 187.0584634906 B2 B2 (3) + 268 94 6.9604405380 189.4032161126 A1 A1 (1) + 269 175 6.9643977208 189.5108965311 B1 B1 (2) + 270 303 6.9947443817 190.3366711565 A2 A2 (4) + 271 251 7.0154326336 190.8996271104 B2 B2 (3) + 272 95 7.0808286704 192.6791437394 A1 A1 (1) + 273 96 7.2620660588 197.6108638019 A1 A1 (1) + 274 176 7.2674404221 197.7571076627 B1 B1 (2) + 275 304 7.2700875093 197.8291385661 A2 A2 (4) + 276 252 7.2726022427 197.8975679423 B2 B2 (3) + 277 305 7.3004724290 198.6559542666 A2 A2 (4) + 278 177 7.3008343846 198.6658035803 B1 B1 (2) + 279 97 7.3017840276 198.6916446800 A1 A1 (1) + 280 253 7.3133125202 199.0053509118 B2 B2 (3) + 281 98 7.4632850458 203.0863108060 A1 A1 (1) + 282 178 7.4943476368 203.9315668787 B1 B1 (2) + 283 254 7.5119032982 204.4092807123 B2 B2 (3) + 284 99 7.5360821733 205.0672213519 A1 A1 (1) + 285 100 7.9814033156 217.1850256909 A1 A1 (1) + 286 101 8.0307997858 218.5291719811 A1 A1 (1) + 287 255 8.0586256604 219.2863525225 B2 B2 (3) + 288 179 8.2482038839 224.4450382470 B1 B1 (2) + 289 256 9.0161651699 245.3423272369 B2 B2 (3) + 290 306 9.0194713333 245.4322925150 A2 A2 (4) + 291 102 9.0265188666 245.6240656452 A1 A1 (1) + 292 180 9.0799731866 247.0786316419 B1 B1 (2) + 293 181 9.1634952176 249.3513816491 B1 B1 (2) + 294 307 9.1645358160 249.3796977727 A2 A2 (4) + 295 103 9.2000996895 250.3474399699 A1 A1 (1) + 296 257 9.2922821332 252.8558517867 B2 B2 (3) + 297 104 9.4433745141 256.9672844916 A1 A1 (1) + 298 182 9.6089111436 261.4717651840 B1 B1 (2) + 299 308 9.6684783934 263.0926724576 A2 A2 (4) + 300 105 9.7683393076 265.8100260802 A1 A1 (1) + 301 258 9.8024368549 266.7378675124 B2 B2 (3) + 302 259 10.0615107955 273.7876278387 B2 B2 (3) + 303 106 10.1804230469 277.0233947026 A1 A1 (1) + 304 183 10.2829164881 279.8123830289 B1 B1 (2) + 305 107 14.5395646295 395.6416676012 A1 A1 (1) + 306 108 14.6054483727 397.4344553986 A1 A1 (1) + 307 260 14.6419732112 398.4283467826 B2 B2 (3) + 308 184 14.9917368375 407.9458989166 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 227.43/ 63.08 seconds. +--executable xvscf finished with status 0 in 63.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934955 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974936 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489613 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602816 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5225310 1 147 3.1346114 2 + 2 -1.4876793 1 148 3.1379156 2 + 3 -0.8444186 1 149 3.1961460 2 + 4 -0.7964060 1 150 3.2798948 2 + 5 -0.7115965 1 151 3.3574973 2 + 6 -0.6503114 1 152 3.3684709 2 + 7 -0.6282059 1 153 3.5621455 2 + 8 -0.5987580 1 154 3.7366305 2 + 9 -0.3524529 1 155 3.8421504 2 + 10 -1.5224172 2 156 3.9569078 2 + 11 -0.8200915 2 157 4.1082435 2 + 12 -0.6592132 2 158 4.5740914 2 + 13 -0.6484588 2 159 4.6708545 2 + 14 -0.5971813 2 160 4.8769303 2 + 15 -0.4304571 2 161 5.3435653 2 + 16 -1.4875448 3 162 5.5013114 2 + 17 -0.7943560 3 163 5.5150545 2 + 18 -0.6622680 3 164 5.5463787 2 + 19 -0.6288949 3 165 5.9041330 2 + 20 -0.6101794 3 166 5.9439536 2 + 21 -0.3339059 3 167 6.7425034 2 + 22 -0.6666371 4 168 6.7618503 2 + 23 -0.6195540 4 169 6.7729308 2 + 24 -0.4264770 4 170 6.8347802 2 + 25 0.0082303 1 171 6.9643977 2 + 26 0.0774788 1 172 7.2674404 2 + 27 0.1210293 1 173 7.3008344 2 + 28 0.1576673 1 174 7.4943476 2 + 29 0.2614796 1 175 8.2482039 2 + 30 0.2737861 1 176 9.0799732 2 + 31 0.3533436 1 177 9.1634952 2 + 32 0.3884472 1 178 9.6089111 2 + 33 0.4294360 1 179 10.2829165 2 + 34 0.4688426 1 180 14.9917368 2 + 35 0.5158118 1 181 0.1017668 3 + 36 0.5695441 1 182 0.1318128 3 + 37 0.6018125 1 183 0.1790889 3 + 38 0.6582163 1 184 0.2842671 3 + 39 0.7210828 1 185 0.4218629 3 + 40 0.7723039 1 186 0.4817172 3 + 41 0.7900576 1 187 0.5306258 3 + 42 0.8470928 1 188 0.6600424 3 + 43 0.8923531 1 189 0.6919699 3 + 44 0.8993742 1 190 0.7718686 3 + 45 0.9755394 1 191 0.8231730 3 + 46 1.0966557 1 192 0.8848371 3 + 47 1.1185806 1 193 0.9102641 3 + 48 1.1569949 1 194 0.9475952 3 + 49 1.3027310 1 195 1.0962371 3 + 50 1.3456138 1 196 1.1757046 3 + 51 1.4532170 1 197 1.2752629 3 + 52 1.5074892 1 198 1.4377082 3 + 53 1.6679065 1 199 1.5076846 3 + 54 1.7983433 1 200 1.7648084 3 + 55 1.8391758 1 201 1.8721949 3 + 56 1.9167664 1 202 1.9069211 3 + 57 2.0173672 1 203 2.1574204 3 + 58 2.1989215 1 204 2.2337175 3 + 59 2.2798455 1 205 2.3376109 3 + 60 2.3323503 1 206 2.4007254 3 + 61 2.3992540 1 207 2.4666908 3 + 62 2.4395055 1 208 2.5292644 3 + 63 2.4965504 1 209 2.7823287 3 + 64 2.5287916 1 210 2.8292464 3 + 65 2.6588193 1 211 2.8847845 3 + 66 2.7413933 1 212 2.9298370 3 + 67 2.8239927 1 213 3.0053824 3 + 68 2.8999314 1 214 3.0944980 3 + 69 2.9178021 1 215 3.1720851 3 + 70 3.1258813 1 216 3.2503544 3 + 71 3.1544443 1 217 3.3689457 3 + 72 3.2224351 1 218 3.4548423 3 + 73 3.2984491 1 219 3.6107541 3 + 74 3.3351758 1 220 3.7497827 3 + 75 3.3782469 1 221 3.8915150 3 + 76 3.4443958 1 222 4.0757152 3 + 77 3.5515885 1 223 4.0885070 3 + 78 3.6137578 1 224 4.6323844 3 + 79 3.7945817 1 225 4.6736584 3 + 80 3.8989876 1 226 4.9715332 3 + 81 3.9813271 1 227 5.1003301 3 + 82 4.0567144 1 228 5.5096454 3 + 83 4.1157128 1 229 5.5382526 3 + 84 4.6217455 1 230 5.8566235 3 + 85 4.6370028 1 231 5.9326389 3 + 86 4.8484999 1 232 6.0433039 3 + 87 4.9264619 1 233 6.7444165 3 + 88 5.0448788 1 234 6.7789755 3 + 89 5.1561643 1 235 6.8150840 3 + 90 5.5102672 1 236 6.8742725 3 + 91 5.5386748 1 237 7.0154326 3 + 92 5.6625146 1 238 7.2726022 3 + 93 5.9206333 1 239 7.3133125 3 + 94 5.9395688 1 240 7.5119033 3 + 95 6.3642723 1 241 8.0586257 3 + 96 6.7421818 1 242 9.0161652 3 + 97 6.7822847 1 243 9.2922821 3 + 98 6.8065860 1 244 9.8024369 3 + 99 6.8322052 1 245 10.0615108 3 + 100 6.9604405 1 246 14.6419732 3 + 101 7.0808287 1 247 0.1178566 4 + 102 7.2620661 1 248 0.2252141 4 + 103 7.3017840 1 249 0.4225669 4 + 104 7.4632850 1 250 0.4707159 4 + 105 7.5360822 1 251 0.6157020 4 + 106 7.9814033 1 252 0.8414251 4 + 107 8.0307998 1 253 0.8709094 4 + 108 9.0265189 1 254 0.8892027 4 + 109 9.2000997 1 255 1.0077130 4 + 110 9.4433745 1 256 1.1385882 4 + 111 9.7683393 1 257 1.4645867 4 + 112 10.1804230 1 258 1.7555862 4 + 113 14.5395646 1 259 1.8121618 4 + 114 14.6054484 1 260 1.8693875 4 + 115 0.1027907 2 261 2.2626926 4 + 116 0.1288842 2 262 2.3037967 4 + 117 0.1746194 2 263 2.3961687 4 + 118 0.3937983 2 264 2.5011463 4 + 119 0.4267588 2 265 2.7198390 4 + 120 0.4556711 2 266 2.8812824 4 + 121 0.5458056 2 267 2.9354929 4 + 122 0.5791441 2 268 3.1299987 4 + 123 0.7196801 2 269 3.1976082 4 + 124 0.7483398 2 270 3.2816170 4 + 125 0.8330499 2 271 3.3254276 4 + 126 0.8864092 2 272 3.3720474 4 + 127 0.9405108 2 273 3.5153341 4 + 128 0.9771490 2 274 3.8785833 4 + 129 1.0828065 2 275 4.1050339 4 + 130 1.1966298 2 276 4.6489640 4 + 131 1.2822523 2 277 4.6826698 4 + 132 1.4823367 2 278 5.5094651 4 + 133 1.5183056 2 279 5.5389244 4 + 134 1.7007914 2 280 5.7683164 4 + 135 1.8167034 2 281 5.9077052 4 + 136 1.8612598 2 282 5.9278558 4 + 137 2.1924544 2 283 6.7330896 4 + 138 2.2706708 2 284 6.7455972 4 + 139 2.3259908 2 285 6.7695522 4 + 140 2.3743404 2 286 6.9947444 4 + 141 2.4731758 2 287 7.2700875 4 + 142 2.5094999 2 288 7.3004724 4 + 143 2.6759995 2 289 9.0194713 4 + 144 2.7933694 2 290 9.1645358 4 + 145 2.9109534 2 291 9.6684784 4 + 146 2.9426095 2 +------------------------------------------------------------------------ + -1.5225309779874594 -1.4876793318610235 -0.84441855951973699 -0.79640595960410343 -0.71159652922162564 -0.65031142973660783 -0.62820594061580148 -0.59875803852493703 -0.35245293426747765 -1.5224171573993388 -0.82009145556558594 -0.65921319757454722 -0.64845879599946210 -0.59718134922602450 -0.43045712139846043 -1.4875447878457044 -0.79435595858711872 -0.66226797846969065 -0.62889488737771382 -0.61017936725134247 -0.33390590177251994 -0.66663712725565982 -0.61955399218673146 -0.42647697968910264 8.2303214497772993E-003 7.7478761306541438E-002 0.12102925494544353 0.15766725187626143 0.26147956841059583 0.27378613558104342 0.35334359525788644 0.38844715712488065 0.42943601498359130 0.46884257088572401 0.51581175276159275 0.56954414118083241 0.60181253924423073 0.65821633615288333 0.72108280268565905 0.77230387366643072 0.79005761799085150 0.84709280439442181 0.89235309237759508 0.89937421723944833 0.97553941448661186 1.0966556605200422 1.1185806368499549 1.1569949180304593 1.3027309844860286 1.3456138174521040 1.4532169856788386 1.5074892285366093 1.6679065401399120 1.7983432893409874 1.8391757634350523 1.9167663580468424 2.0173671627321403 2.1989214980868685 2.2798455380192362 2.3323502861420806 2.3992540193492018 2.4395054873769220 2.4965504302618235 2.5287916341414167 2.6588192733392018 2.7413933109988364 2.8239926911100546 2.8999313906944058 2.9178021472845925 3.1258812890499681 3.1544443413012107 3.2224351335001611 3.2984490815615120 3.3351758169872054 3.3782468822410583 3.4443958073206655 3.5515885368637705 3.6137578399483279 3.7945817133284021 3.8989875528454592 3.9813271469788445 4.0567144026009796 4.1157128261033513 4.6217455285863709 4.6370028130367089 4.8484999164233624 4.9264619370749605 5.0448788176742063 5.1561642577991433 5.5102671966476109 5.5386748306284979 5.6625145583293328 5.9206332607972314 5.9395687636558110 6.3642722514006183 6.7421818250117571 6.7822846884830374 6.8065859605136865 6.8322051724705108 6.9604405380071670 7.0808286703780334 7.2620660587904737 7.3017840276356640 7.4632850458456446 7.5360821733104668 7.9814033156042301 8.0307997858405642 9.0265188665546212 9.2000996895243006 9.4433745140514311 9.7683393075924734 10.180423046869702 14.539564629457608 14.605448372706242 0.10279068282689073 0.12888423312096947 0.17461935113148244 0.39379833977561263 0.42675875556196624 0.45567110636366126 0.54580555486924398 0.57914414127909142 0.71968007642292164 0.74833982618263450 0.83304990551862679 0.88640921095634329 0.94051084433506349 0.97714904589744478 1.0828064976159519 1.1966297993215251 1.2822523307118443 1.4823366768003730 1.5183056162879887 1.7007914181786907 1.8167034385688707 1.8612597861640412 2.1924544421270058 2.2706707835031534 2.3259907579267285 2.3743403756608301 2.4731758283200573 2.5094999475261988 2.6759994627351462 2.7933694018625204 2.9109534420383931 2.9426095158162791 3.1346114062649111 3.1379156015122533 3.1961459582162526 3.2798948268155304 3.3574972832967158 3.3684709020234935 3.5621454650082223 3.7366304653592821 3.8421503553242031 3.9569078329739309 4.1082434747194334 4.5740914005635531 4.6708544570440722 4.8769302638192782 5.3435652863995591 5.5013114403742609 5.5150545451459694 5.5463786681467244 5.9041330072886282 5.9439535877346694 6.7425033635024976 6.7618503031871962 6.7729307990241914 6.8347802345516229 6.9643977208127827 7.2674404221100621 7.3008343846381578 7.4943476368322397 8.2482038839287863 9.0799731865838229 9.1634952175618789 9.6089111435638621 10.282916488137101 14.991736837479401 0.10176680718840708 0.13181275736683590 0.17908892628220049 0.28426714976599760 0.42186292841290862 0.48171722623368857 0.53062580100366219 0.66004238390459746 0.69196988768711654 0.77186861647876237 0.82317300015017814 0.88483712193839692 0.91026410195420471 0.94759524848003951 1.0962370603045979 1.1757046267201186 1.2752628945454698 1.4377081867144879 1.5076846358197211 1.7648083736913007 1.8721949336793096 1.9069211450897547 2.1574204196630449 2.2337174574978436 2.3376108953672818 2.4007254085258012 2.4666908492128319 2.5292643918553779 2.7823286915630518 2.8292463777420496 2.8847844802510965 2.9298370279233374 3.0053823596267066 3.0944979799232000 3.1720850891768304 3.2503544234022685 3.3689456842639700 3.4548423131857104 3.6107540798108086 3.7497826700862014 3.8915150303280028 4.0757151779223424 4.0885069630946083 4.6323844435780979 4.6736583957575917 4.9715332272907338 5.1003300789652952 5.5096453726035639 5.5382526266789656 5.8566234720542614 5.9326388773790679 6.0433039292141721 6.7444165034561721 6.7789755441592581 6.8150839929641132 6.8742724594675471 7.0154326336237602 7.2726022427191133 7.3133125202234641 7.5119032982443432 8.0586256604100868 9.0161651699366114 9.2922821331697634 9.8024368548805434 10.061510795469053 14.641973211204689 0.11785660754152444 0.22521405988552740 0.42256694184442040 0.47071594459366134 0.61570196006529532 0.84142513668238617 0.87090938594661493 0.88920272734175843 1.0077130187003822 1.1385882215182397 1.4645867323507475 1.7555862165827936 1.8121618478196744 1.8693874918519331 2.2626925780703675 2.3037966532189755 2.3961686925184686 2.5011463030893126 2.7198389582525930 2.8812824426956549 2.9354928529202677 3.1299986698100759 3.1976082397804690 3.2816169620284183 3.3254275505501631 3.3720473519626251 3.5153341042397650 3.8785832686663584 4.1050338742670016 4.6489639627873212 4.6826698297965814 5.5094650669626191 5.5389243702070683 5.7683163674497617 5.9077051735151542 5.9278558499562886 6.7330896495528130 6.7455972274894771 6.7695522251068123 6.9947443817386361 7.2700875092628756 7.3004724289964118 9.0194713332734846 9.1645358160171337 9.6684783934051701 + @CHECKOUT-I, Total execution time (CPU/WALL): 598.19/ 125.51 seconds. +--executable xvtran finished with status 0 in 125.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328906354364 a.u. + E2(AA) = -0.322656427356 a.u. + E2(AB) = -1.498771453319 a.u. + E2(TOT) = -2.144084308032 a.u. + Total MP2 energy = -1715.472990662395 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09188 [ 21 21 183 183]-0.06678 [ 24 15 247 116] 0.06673 +[ 15 24 116 247] 0.06673 [ 24 21 247 183] 0.06659 [ 21 24 183 247] 0.06659 +[ 15 15 116 116]-0.06266 [ 15 21 116 183]-0.05379 [ 21 15 183 116]-0.05379 +[ 24 9 247 28] 0.04906 [ 9 24 28 247] 0.04906 [ 21 9 183 28]-0.04702 +[ 9 21 28 183]-0.04702 [ 9 9 28 28]-0.04263 [ 15 9 116 28]-0.04038 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237314908. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 38.24/ 27.39 seconds. +--executable xintprc finished with status 0 in 27.64 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144084308032 a.u. + The total correlation energy is -1.681670775580 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13248573E+00. + Largest element of DIIS residual : 0.13248573E+00. + The total correlation energy is -2.098157983591 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17000447E+00. + Largest element of DIIS residual : 0.37399376E-01. + The total correlation energy is -1.921388659483 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49639963E-01. + Largest element of DIIS residual : 0.15639209E-01. + The total correlation energy is -1.918356596679 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15843159E-01. + Largest element of DIIS residual : 0.79527691E-02. + The total correlation energy is -1.942303607676 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43052004E-02. + Largest element of DIIS residual : -0.37993026E-02. + The total correlation energy is -1.943384095612 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31076981E-02. + Largest element of DIIS residual : 0.22011323E-02. + The total correlation energy is -1.942507208758 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26815640E-02. + Largest element of DIIS residual : -0.15514451E-02. + The total correlation energy is -1.943322709728 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74392147E-03. + Largest element of DIIS residual : 0.52554886E-03. + The total correlation energy is -1.943479761814 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72858543E-03. + Largest element of DIIS residual : 0.38932456E-03. + The total correlation energy is -1.943219818250 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34690095E-03. + Largest element of DIIS residual : -0.26303844E-03. + The total correlation energy is -1.943276450862 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19958147E-03. + Largest element of DIIS residual : -0.18061571E-03. + The total correlation energy is -1.943290877081 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15298241E-03. + Largest element of DIIS residual : -0.93509743E-04. + The total correlation energy is -1.943241020884 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10225351E-03. + Largest element of DIIS residual : -0.68241953E-04. + The total correlation energy is -1.943291258927 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.59440936E-04. + Largest element of DIIS residual : -0.28475132E-04. + The total correlation energy is -1.943278684709 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.28726572E-04. + Largest element of DIIS residual : -0.11345518E-04. + The total correlation energy is -1.943265490634 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.17489688E-04. + Largest element of DIIS residual : 0.82093959E-05. + The total correlation energy is -1.943277232400 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.14193475E-04. + Largest element of DIIS residual : -0.67435461E-05. + The total correlation energy is -1.943276808708 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.92329240E-05. + Largest element of DIIS residual : 0.46891586E-05. + The total correlation energy is -1.943275436118 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.84570101E-05. + Largest element of DIIS residual : 0.24871212E-05. + The total correlation energy is -1.943276703474 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.65580178E-05. + Largest element of DIIS residual : 0.48578490E-05. + The total correlation energy is -1.943276128953 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.27681095E-05. + Largest element of DIIS residual : 0.18490229E-05. + The total correlation energy is -1.943275673555 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.31984735E-05. + Largest element of DIIS residual : 0.14971792E-05. + The total correlation energy is -1.943276311880 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.19536803E-05. + Largest element of DIIS residual : 0.11744328E-05. + The total correlation energy is -1.943275898175 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.75115687E-06. + Largest element of DIIS residual : -0.65510157E-06. + The total correlation energy is -1.943275803982 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.98808897E-06. + Largest element of DIIS residual : 0.49860665E-06. + The total correlation energy is -1.943275943563 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.37796451E-06. + Largest element of DIIS residual : -0.24758668E-06. + The total correlation energy is -1.943275922259 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.28167246E-06. + Largest element of DIIS residual : -0.14517572E-06. + The total correlation energy is -1.943275871142 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.27231478E-06. + Largest element of DIIS residual : -0.10871221E-06. + The total correlation energy is -1.943276002229 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.85030584E-07. + Largest element of DIIS residual : -0.44807668E-07. + Amplitude equations converged in 29iterations. + The total correlation energy is -1.943275966596 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11286 [ 8 32 ] 0.10430 [ 8 29 ]-0.08898 +[ 24 247 ]-0.06361 [ 21 183 ] 0.05938 [ 9 25 ]-0.05465 +[ 22 247 ]-0.05018 [ 12 116 ]-0.04898 [ 8 30 ]-0.04892 +[ 9 28 ] 0.04606 [ 9 29 ]-0.04159 [ 19 183 ]-0.04115 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03798 [ 8 25 ] 0.03695 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904998517. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06534 [ 15 15 116 116]-0.05000 [ 21 21 183 183]-0.04471 +[ 24 15 247 116] 0.04120 [ 15 24 116 247] 0.04120 [ 24 21 247 183] 0.03662 +[ 21 24 183 247] 0.03662 [ 9 9 25 25]-0.03209 [ 21 15 183 116]-0.03145 +[ 15 21 116 183]-0.03145 [ 9 9 28 28]-0.03132 [ 24 8 247 32]-0.02976 +[ 8 24 32 247]-0.02976 [ 21 9 183 28]-0.02926 [ 9 21 28 183]-0.02926 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900455736. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144084308032 -1715.472990662395 DIIS + 1 -1.681670775580 -1715.010577129944 DIIS + 2 -2.098157983591 -1715.427064337955 DIIS + 3 -1.921388659483 -1715.250295013846 DIIS + 4 -1.918356596679 -1715.247262951043 DIIS + 5 -1.942303607676 -1715.271209962040 DIIS + 6 -1.943384095612 -1715.272290449976 DIIS + 7 -1.942507208758 -1715.271413563122 DIIS + 8 -1.943322709728 -1715.272229064092 DIIS + 9 -1.943479761814 -1715.272386116178 DIIS + 10 -1.943219818250 -1715.272126172614 DIIS + 11 -1.943276450862 -1715.272182805226 DIIS + 12 -1.943290877081 -1715.272197231445 DIIS + 13 -1.943241020884 -1715.272147375248 DIIS + 14 -1.943291258927 -1715.272197613291 DIIS + 15 -1.943278684709 -1715.272185039073 DIIS + 16 -1.943265490634 -1715.272171844998 DIIS + 17 -1.943277232400 -1715.272183586764 DIIS + 18 -1.943276808708 -1715.272183163072 DIIS + 19 -1.943275436118 -1715.272181790481 DIIS + 20 -1.943276703474 -1715.272183057838 DIIS + 21 -1.943276128953 -1715.272182483317 DIIS + 22 -1.943275673555 -1715.272182027919 DIIS + 23 -1.943276311880 -1715.272182666244 DIIS + 24 -1.943275898175 -1715.272182252539 DIIS + 25 -1.943275803982 -1715.272182158346 DIIS + 26 -1.943275943563 -1715.272182297927 DIIS + 27 -1.943275922259 -1715.272182276623 DIIS + 28 -1.943275871142 -1715.272182225506 DIIS + 29 -1.943275966596 -1715.272182320960 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272182320960 + E(CCSD + T(CCSD)) = -1715.446582990816 + E(CCSD(T)) = -1715.409704684978 + @CHECKOUT-I, Total execution time (CPU/WALL): 155038.08/ 5072.61 seconds. +--executable xvcc finished with status 0 in 5072.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99276755E-01. + Largest element of DIIS residual : -0.99276755E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10677626E+00. + Largest element of DIIS residual : -0.11535470E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19453425E-01. + Largest element of DIIS residual : 0.11557284E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81772895E-02. + Largest element of DIIS residual : 0.51585030E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80737346E-02. + Largest element of DIIS residual : 0.64759914E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49933915E-02. + Largest element of DIIS residual : 0.33389839E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45624841E-02. + Largest element of DIIS residual : 0.26864985E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23820566E-02. + Largest element of DIIS residual : 0.12922220E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15214999E-02. + Largest element of DIIS residual : 0.65568391E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66334687E-03. + Largest element of DIIS residual : -0.28211993E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31387643E-03. + Largest element of DIIS residual : -0.21630826E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17436246E-03. + Largest element of DIIS residual : -0.15126116E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11820198E-03. + Largest element of DIIS residual : -0.10729666E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85783250E-04. + Largest element of DIIS residual : 0.72623736E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56306459E-04. + Largest element of DIIS residual : 0.60899811E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63228067E-04. + Largest element of DIIS residual : 0.64699198E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47366759E-04. + Largest element of DIIS residual : 0.35757732E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47434376E-04. + Largest element of DIIS residual : 0.34321535E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32436444E-04. + Largest element of DIIS residual : 0.18574592E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23166240E-04. + Largest element of DIIS residual : 0.98338919E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12060067E-04. + Largest element of DIIS residual : 0.51017181E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44826171E-05. + Largest element of DIIS residual : 0.27293272E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31513216E-05. + Largest element of DIIS residual : 0.19361233E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15131505E-05. + Largest element of DIIS residual : 0.14797183E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15465323E-05. + Largest element of DIIS residual : 0.11825635E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11046366E-05. + Largest element of DIIS residual : 0.11131475E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10761433E-05. + Largest element of DIIS residual : 0.86848491E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.82109577E-06. + Largest element of DIIS residual : 0.52743739E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.57043410E-06. + Largest element of DIIS residual : 0.33910860E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27759813E-06. + Largest element of DIIS residual : 0.10557493E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16595774E-06. + Largest element of DIIS residual : 0.90570653E-07. + Amplitude equations converged in 31 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8193.57/ 399.44 seconds. +--executable xlambda finished with status 0 in 399.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328906354363880 0.0000000000D+00 + + + calling reload -8879085059133 -8879085059441 -8879084951355 -8879084856491 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000369 + E(SCF)= -1713.328906354363880 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080035993 -7110.5522714287 A1 A1 (1) + 2 2 -31.8798322501 -867.4943380863 A1 A1 (1) + 3 109 -27.3704063395 -744.7866207188 B1 B1 (2) + 4 185 -27.3589059926 -744.4736803686 B2 B2 (3) + 5 3 -27.3471605563 -744.1540707998 A1 A1 (1) + 6 110 -20.6762992078 -562.6307050356 E B1 (2) + 7 4 -20.6762988380 -562.6306949732 E A1 (1) + 8 186 -20.6424070956 -561.7084537779 E B2 (3) + 9 5 -20.6424069806 -561.7084506476 E A1 (1) + 10 111 -11.3931282687 -310.0227814461 E B1 (2) + 11 6 -11.3931271171 -310.0227501088 E A1 (1) + 12 187 -11.3714946821 -309.4341016255 E B2 (3) + 13 7 -11.3714939678 -309.4340821895 E A1 (1) + 14 8 -4.0810107776 -111.0499489279 A1 A1 (1) + 15 112 -2.6751842014 -72.7954629697 B1 B1 (2) + 16 188 -2.6679956286 -72.5998519597 B2 B2 (3) + 17 9 -2.6494086500 -72.0940745578 A1 A1 (1) + 18 10 -1.5225309780 -41.4301741804 A1 A1 (1) + 19 113 -1.5224171574 -41.4270769647 B1 B1 (2) + 20 11 -1.4876793319 -40.4818126755 A1 A1 (1) + 21 189 -1.4875447878 -40.4781515467 B2 B2 (3) + 22 12 -0.8444185595 -22.9777971732 A1 A1 (1) + 23 114 -0.8200914556 -22.3158230205 B1 B1 (2) + 24 13 -0.7964059596 -21.6713079088 A1 A1 (1) + 25 190 -0.7943559586 -21.6155245452 B2 B2 (3) + 26 14 -0.7115965292 -19.3635259828 A1 A1 (1) + 27 261 -0.6666371273 -18.1401184584 A2 A2 (4) + 28 191 -0.6622679785 -18.0212278757 B2 B2 (3) + 29 115 -0.6592131976 -17.9381030615 B1 B1 (2) + 30 15 -0.6503114297 -17.6958736440 A1 A1 (1) + 31 116 -0.6484587960 -17.6454609170 B1 B1 (2) + 32 192 -0.6288948874 -17.1130998987 B2 B2 (3) + 33 16 -0.6282059406 -17.0943527043 A1 A1 (1) + 34 262 -0.6195539922 -16.8589212184 A2 A2 (4) + 35 193 -0.6101793673 -16.6038247050 B2 B2 (3) + 36 17 -0.5987580385 -16.2930345501 A1 A1 (1) + 37 117 -0.5971813492 -16.2501306531 B1 B1 (2) + 38 118 -0.4304571214 -11.7133337676 B1 B1 (2) + 39 263 -0.4264769797 -11.6050286056 A2 A2 (4) + 40 18 -0.3524529343 -9.5907319248 A1 A1 (1) + 41 194 -0.3339059018 -9.0860415127 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082303214 0.2239584325 A1 A1 (1) + 43 20 0.0774787613 2.1083042793 A1 A1 (1) + 44 195 0.1017668072 2.7692156078 B2 B2 (3) + 45 119 0.1027906828 2.7970766804 B1 B1 (2) + 46 264 0.1178566075 3.2070413340 A2 A2 (4) + 47 21 0.1210292549 3.2933734589 A1 A1 (1) + 48 120 0.1288842331 3.5071182817 B1 B1 (2) + 49 196 0.1318127574 3.5868074777 B2 B2 (3) + 50 22 0.1576672519 4.2903440404 A1 A1 (1) + 51 121 0.1746193511 4.7516341127 B1 B1 (2) + 52 197 0.1790889263 4.8732574358 B2 B2 (3) + 53 265 0.2252140599 6.1283861306 A2 A2 (4) + 54 23 0.2614795684 7.1152207873 A1 A1 (1) + 55 24 0.2737861356 7.4500995049 A1 A1 (1) + 56 198 0.2842671498 7.7353024003 B2 B2 (3) + 57 25 0.3533435953 9.6149680425 A1 A1 (1) + 58 26 0.3884471571 10.5701845232 A1 A1 (1) + 59 122 0.3937983398 10.7157976059 B1 B1 (2) + 60 199 0.4218629284 11.4794738873 B2 B2 (3) + 61 266 0.4225669418 11.4986310667 A2 A2 (4) + 62 123 0.4267587556 11.6126961169 B1 B1 (2) + 63 27 0.4294360150 11.6855480495 A1 A1 (1) + 64 124 0.4556711064 12.3994411796 B1 B1 (2) + 65 28 0.4688425709 12.7578549506 A1 A1 (1) + 66 267 0.4707159446 12.8088320408 A2 A2 (4) + 67 200 0.4817172262 13.1081921334 B2 B2 (3) + 68 29 0.5158117528 14.0359513666 A1 A1 (1) + 69 201 0.5306258010 14.4390621130 B2 B2 (3) + 70 125 0.5458055549 14.8521242154 B1 B1 (2) + 71 30 0.5695441412 15.4980839889 A1 A1 (1) + 72 126 0.5791441413 15.7593132722 B1 B1 (2) + 73 31 0.6018125392 16.3761517403 A1 A1 (1) + 74 268 0.6157019601 16.7541020955 A2 A2 (4) + 75 32 0.6582163362 17.9109770832 A1 A1 (1) + 76 202 0.6600423839 17.9606663687 B2 B2 (3) + 77 203 0.6919698877 18.8294579151 B2 B2 (3) + 78 127 0.7196800764 19.5834904849 B1 B1 (2) + 79 33 0.7210828027 19.6216606070 A1 A1 (1) + 80 128 0.7483398262 20.3633619237 B1 B1 (2) + 81 204 0.7718686165 21.0036128574 B2 B2 (3) + 82 34 0.7723038737 21.0154568076 A1 A1 (1) + 83 35 0.7900576180 21.4985607512 A1 A1 (1) + 84 205 0.8231730002 22.3996761116 B2 B2 (3) + 85 129 0.8330499055 22.6684403704 B1 B1 (2) + 86 269 0.8414251367 22.8963419967 A2 A2 (4) + 87 36 0.8470928044 23.0505670758 A1 A1 (1) + 88 270 0.8709093859 23.6986492077 A2 A2 (4) + 89 206 0.8848371219 24.0776421716 B2 B2 (3) + 90 130 0.8864092110 24.1204208886 B1 B1 (2) + 91 271 0.8892027273 24.1964363340 A2 A2 (4) + 92 37 0.8923530924 24.2821621249 A1 A1 (1) + 93 38 0.8993742172 24.4732166454 A1 A1 (1) + 94 207 0.9102641020 24.7695454735 B2 B2 (3) + 95 131 0.9405108443 25.5926011771 B1 B1 (2) + 96 208 0.9475952485 25.7853776144 B2 B2 (3) + 97 39 0.9755394145 26.5457770294 A1 A1 (1) + 98 132 0.9771490459 26.5895773269 B1 B1 (2) + 99 272 1.0077130187 27.4212653090 A2 A2 (4) + 100 133 1.0828064976 29.4646627546 B1 B1 (2) + 101 209 1.0962370603 29.8301269452 B2 B2 (3) + 102 40 1.0966556605 29.8415176362 A1 A1 (1) + 103 41 1.1185806368 30.4381265731 A1 A1 (1) + 104 273 1.1385882215 30.9825606305 A2 A2 (4) + 105 42 1.1569949180 31.4834323064 A1 A1 (1) + 106 210 1.1757046267 31.9925493628 B2 B2 (3) + 107 134 1.1966297993 32.5619522572 B1 B1 (2) + 108 211 1.2752628945 34.7016675593 B2 B2 (3) + 109 135 1.2822523307 34.8918597865 B1 B1 (2) + 110 43 1.3027309845 35.4491122859 A1 A1 (1) + 111 44 1.3456138175 36.6160134950 A1 A1 (1) + 112 212 1.4377081867 39.1220286860 B2 B2 (3) + 113 45 1.4532169857 39.5440445607 A1 A1 (1) + 114 274 1.4645867324 39.8534310965 A2 A2 (4) + 115 136 1.4823366768 40.3364316403 B1 B1 (2) + 116 46 1.5074892285 41.0208673691 A1 A1 (1) + 117 213 1.5076846358 41.0261846716 B2 B2 (3) + 118 137 1.5183056163 41.3151962432 B1 B1 (2) + 119 47 1.6679065401 45.3860443391 A1 A1 (1) + 120 138 1.7007914182 46.2808873635 B1 B1 (2) + 121 275 1.7555862166 47.7719296312 A2 A2 (4) + 122 214 1.7648083737 48.0228772840 B2 B2 (3) + 123 48 1.7983432893 48.9354087311 A1 A1 (1) + 124 276 1.8121618478 49.3114308239 A2 A2 (4) + 125 139 1.8167034386 49.4350137910 B1 B1 (2) + 126 49 1.8391757634 50.0465168388 A1 A1 (1) + 127 140 1.8612597862 50.6474536483 B1 B1 (2) + 128 277 1.8693874919 50.8686197639 A2 A2 (4) + 129 215 1.8721949337 50.9450141399 B2 B2 (3) + 130 216 1.9069211451 51.8899623926 B2 B2 (3) + 131 50 1.9167663580 52.1578642570 A1 A1 (1) + 132 51 2.0173671627 54.8953513237 A1 A1 (1) + 133 217 2.1574204197 58.7063941944 B2 B2 (3) + 134 141 2.1924544421 59.6597184118 B1 B1 (2) + 135 52 2.1989214981 59.8356959509 A1 A1 (1) + 136 218 2.2337174575 60.7825421432 B2 B2 (3) + 137 278 2.2626925781 61.5709952582 A2 A2 (4) + 138 142 2.2706707835 61.7880932651 B1 B1 (2) + 139 53 2.2798455380 62.0377510278 A1 A1 (1) + 140 279 2.3037966532 62.6894940064 A2 A2 (4) + 141 143 2.3259907579 63.2934262988 B1 B1 (2) + 142 54 2.3323502861 63.4664778593 A1 A1 (1) + 143 219 2.3376108954 63.6096263139 B2 B2 (3) + 144 144 2.3743403757 64.6090862842 B1 B1 (2) + 145 280 2.3961686925 65.2030649832 A2 A2 (4) + 146 55 2.3992540193 65.2870209945 A1 A1 (1) + 147 220 2.4007254085 65.3270595295 B2 B2 (3) + 148 56 2.4395054874 66.3823191234 A1 A1 (1) + 149 221 2.4666908492 67.1220704272 B2 B2 (3) + 150 145 2.4731758283 67.2985356800 B1 B1 (2) + 151 57 2.4965504303 67.9345909353 A1 A1 (1) + 152 281 2.5011463031 68.0596509929 A2 A2 (4) + 153 146 2.5094999475 68.2869652144 B1 B1 (2) + 154 58 2.5287916341 68.8119186953 A1 A1 (1) + 155 222 2.5292643919 68.8247830867 B2 B2 (3) + 156 59 2.6588192733 72.3501506381 A1 A1 (1) + 157 147 2.6759994627 72.8176473587 B1 B1 (2) + 158 282 2.7198389583 74.0105806793 A2 A2 (4) + 159 60 2.7413933110 74.5971044358 A1 A1 (1) + 160 223 2.7823286916 75.7110127709 B2 B2 (3) + 161 148 2.7933694019 76.0114457719 B1 B1 (2) + 162 61 2.8239926911 76.8447478366 A1 A1 (1) + 163 224 2.8292463777 76.9877079178 B2 B2 (3) + 164 283 2.8812824427 78.4036812319 A2 A2 (4) + 165 225 2.8847844803 78.4989765185 B2 B2 (3) + 166 62 2.8999313907 78.9111449059 A1 A1 (1) + 167 149 2.9109534420 79.2110701709 B1 B1 (2) + 168 63 2.9178021473 79.3974329151 A1 A1 (1) + 169 226 2.9298370279 79.7249186663 B2 B2 (3) + 170 284 2.9354928529 79.8788214888 A2 A2 (4) + 171 150 2.9426095158 80.0724757314 B1 B1 (2) + 172 227 3.0053823596 81.7806116514 B2 B2 (3) + 173 228 3.0944979799 84.2055709622 B2 B2 (3) + 174 64 3.1258812890 85.0595542192 A1 A1 (1) + 175 285 3.1299986698 85.1715938457 A2 A2 (4) + 176 151 3.1346114063 85.2971127859 B1 B1 (2) + 177 152 3.1379156015 85.3870245096 B1 B1 (2) + 178 65 3.1544443413 85.8367943851 A1 A1 (1) + 179 229 3.1720850892 86.3168235390 B2 B2 (3) + 180 153 3.1961459582 86.9715530714 B1 B1 (2) + 181 286 3.1976082398 87.0113437757 A2 A2 (4) + 182 66 3.2224351335 87.6869178993 A1 A1 (1) + 183 230 3.2503544234 88.4466404011 B2 B2 (3) + 184 154 3.2798948268 89.2504756442 B1 B1 (2) + 185 287 3.2816169620 89.2973373257 A2 A2 (4) + 186 67 3.2984490816 89.7553625837 A1 A1 (1) + 187 288 3.3254275506 90.4894840469 A2 A2 (4) + 188 68 3.3351758170 90.7547478624 A1 A1 (1) + 189 155 3.3574972833 91.3621458402 B1 B1 (2) + 190 156 3.3684709020 91.6607531867 B1 B1 (2) + 191 231 3.3689456843 91.6736726683 B2 B2 (3) + 192 289 3.3720473520 91.7580733372 A2 A2 (4) + 193 69 3.3782468822 91.9267711325 A1 A1 (1) + 194 70 3.4443958073 93.7267748944 A1 A1 (1) + 195 232 3.4548423132 94.0110387706 B2 B2 (3) + 196 290 3.5153341042 95.6571040896 A2 A2 (4) + 197 71 3.5515885369 96.6436373556 A1 A1 (1) + 198 157 3.5621454650 96.9309059749 B1 B1 (2) + 199 233 3.6107540798 98.2536136288 B2 B2 (3) + 200 72 3.6137578399 98.3353500976 A1 A1 (1) + 201 158 3.7366304654 101.6788842170 B1 B1 (2) + 202 234 3.7497826701 102.0367739024 B2 B2 (3) + 203 73 3.7945817133 103.2558178440 A1 A1 (1) + 204 159 3.8421503553 104.5502263992 B1 B1 (2) + 205 291 3.8785832687 105.5416163725 A2 A2 (4) + 206 235 3.8915150303 105.8935074971 B2 B2 (3) + 207 74 3.8989875528 106.0968451723 A1 A1 (1) + 208 160 3.9569078330 107.6729361215 B1 B1 (2) + 209 75 3.9813271470 108.3374194373 A1 A1 (1) + 210 76 4.0567144026 110.3888109535 A1 A1 (1) + 211 236 4.0757151779 110.9058483356 B2 B2 (3) + 212 237 4.0885069631 111.2539305063 B2 B2 (3) + 213 292 4.1050338743 111.7036506227 A2 A2 (4) + 214 161 4.1082434747 111.7909882911 B1 B1 (2) + 215 77 4.1157128261 111.9942396754 A1 A1 (1) + 216 162 4.5740914006 124.4673548074 B1 B1 (2) + 217 78 4.6217455286 125.7640895556 A1 A1 (1) + 218 238 4.6323844436 126.0535891504 B2 B2 (3) + 219 79 4.6370028130 126.1792613724 A1 A1 (1) + 220 293 4.6489639628 126.5047408042 A2 A2 (4) + 221 163 4.6708544570 127.1004114362 B1 B1 (2) + 222 239 4.6736583958 127.1767104876 B2 B2 (3) + 223 294 4.6826698298 127.4219240742 A2 A2 (4) + 224 80 4.8484999164 131.9343901407 A1 A1 (1) + 225 164 4.8769302638 132.7080192238 B1 B1 (2) + 226 81 4.9264619371 134.0558445753 A1 A1 (1) + 227 240 4.9715332273 135.2822967336 B2 B2 (3) + 228 82 5.0448788177 137.2781317143 A1 A1 (1) + 229 241 5.1003300790 138.7870372453 B2 B2 (3) + 230 83 5.1561642578 140.3063624923 A1 A1 (1) + 231 165 5.3435652864 145.4058037311 B1 B1 (2) + 232 166 5.5013114404 149.6982948068 B1 B1 (2) + 233 295 5.5094650670 149.9201662660 A2 A2 (4) + 234 242 5.5096453726 149.9250726320 B2 B2 (3) + 235 84 5.5102671966 149.9419933244 A1 A1 (1) + 236 167 5.5150545451 150.0722636999 B1 B1 (2) + 237 243 5.5382526267 150.7035155906 B2 B2 (3) + 238 85 5.5386748306 150.7150043442 A1 A1 (1) + 239 296 5.5389243702 150.7217946613 A2 A2 (4) + 240 168 5.5463786681 150.9246364205 B1 B1 (2) + 241 86 5.6625145583 154.0848546548 A1 A1 (1) + 242 297 5.7683163674 156.9638682472 A2 A2 (4) + 243 244 5.8566234721 159.3668267275 B2 B2 (3) + 244 169 5.9041330073 160.6596269059 B1 B1 (2) + 245 298 5.9077051735 160.7568304907 A2 A2 (4) + 246 87 5.9206332608 161.1086216303 A1 A1 (1) + 247 299 5.9278558500 161.3051582731 A2 A2 (4) + 248 245 5.9326388774 161.4353110661 B2 B2 (3) + 249 88 5.9395687637 161.6238828585 A1 A1 (1) + 250 170 5.9439535877 161.7431999877 B1 B1 (2) + 251 246 6.0433039292 164.4466602206 B2 B2 (3) + 252 89 6.3642722514 173.1806522948 A1 A1 (1) + 253 300 6.7330896496 183.2166839206 A2 A2 (4) + 254 90 6.7421818250 183.4640945929 A1 A1 (1) + 255 171 6.7425033635 183.4728441001 B1 B1 (2) + 256 247 6.7444165035 183.5249032848 B2 B2 (3) + 257 301 6.7455972275 183.5570324192 A2 A2 (4) + 258 172 6.7618503032 183.9993010934 B1 B1 (2) + 259 302 6.7695522251 184.2088810437 A2 A2 (4) + 260 173 6.7729307990 184.3008167139 B1 B1 (2) + 261 248 6.7789755442 184.4653025913 B2 B2 (3) + 262 91 6.7822846885 184.5553489863 A1 A1 (1) + 263 92 6.8065859605 185.2166202166 A1 A1 (1) + 264 249 6.8150839930 185.4478634357 B2 B2 (3) + 265 93 6.8322051725 185.9137544156 A1 A1 (1) + 266 174 6.8347802346 185.9838254171 B1 B1 (2) + 267 250 6.8742724595 187.0584634906 B2 B2 (3) + 268 94 6.9604405380 189.4032161126 A1 A1 (1) + 269 175 6.9643977208 189.5108965311 B1 B1 (2) + 270 303 6.9947443817 190.3366711565 A2 A2 (4) + 271 251 7.0154326336 190.8996271104 B2 B2 (3) + 272 95 7.0808286704 192.6791437394 A1 A1 (1) + 273 96 7.2620660588 197.6108638019 A1 A1 (1) + 274 176 7.2674404221 197.7571076627 B1 B1 (2) + 275 304 7.2700875093 197.8291385661 A2 A2 (4) + 276 252 7.2726022427 197.8975679423 B2 B2 (3) + 277 305 7.3004724290 198.6559542666 A2 A2 (4) + 278 177 7.3008343846 198.6658035803 B1 B1 (2) + 279 97 7.3017840276 198.6916446800 A1 A1 (1) + 280 253 7.3133125202 199.0053509118 B2 B2 (3) + 281 98 7.4632850458 203.0863108060 A1 A1 (1) + 282 178 7.4943476368 203.9315668787 B1 B1 (2) + 283 254 7.5119032982 204.4092807123 B2 B2 (3) + 284 99 7.5360821733 205.0672213519 A1 A1 (1) + 285 100 7.9814033156 217.1850256909 A1 A1 (1) + 286 101 8.0307997858 218.5291719811 A1 A1 (1) + 287 255 8.0586256604 219.2863525225 B2 B2 (3) + 288 179 8.2482038839 224.4450382470 B1 B1 (2) + 289 256 9.0161651699 245.3423272369 B2 B2 (3) + 290 306 9.0194713333 245.4322925150 A2 A2 (4) + 291 102 9.0265188666 245.6240656452 A1 A1 (1) + 292 180 9.0799731866 247.0786316419 B1 B1 (2) + 293 181 9.1634952176 249.3513816491 B1 B1 (2) + 294 307 9.1645358160 249.3796977727 A2 A2 (4) + 295 103 9.2000996895 250.3474399699 A1 A1 (1) + 296 257 9.2922821332 252.8558517867 B2 B2 (3) + 297 104 9.4433745141 256.9672844916 A1 A1 (1) + 298 182 9.6089111436 261.4717651840 B1 B1 (2) + 299 308 9.6684783934 263.0926724576 A2 A2 (4) + 300 105 9.7683393076 265.8100260802 A1 A1 (1) + 301 258 9.8024368549 266.7378675124 B2 B2 (3) + 302 259 10.0615107955 273.7876278387 B2 B2 (3) + 303 106 10.1804230469 277.0233947026 A1 A1 (1) + 304 183 10.2829164881 279.8123830289 B1 B1 (2) + 305 107 14.5395646295 395.6416676012 A1 A1 (1) + 306 108 14.6054483727 397.4344553986 A1 A1 (1) + 307 260 14.6419732112 398.4283467826 B2 B2 (3) + 308 184 14.9917368375 407.9458989166 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.24/ 3.13 seconds. +--executable xvscf finished with status 0 in 3.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934955 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974936 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489613 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602816 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080036 1 155 2.2706708 2 + 2 -31.8798323 1 156 2.3259908 2 + 3 -27.3471606 1 157 2.3743404 2 + 4 -20.6762988 1 158 2.4731758 2 + 5 -20.6424070 1 159 2.5094999 2 + 6 -11.3931271 1 160 2.6759995 2 + 7 -11.3714940 1 161 2.7933694 2 + 8 -4.0810108 1 162 2.9109534 2 + 9 -2.6494086 1 163 2.9426095 2 + 10 -1.5225310 1 164 3.1346114 2 + 11 -1.4876793 1 165 3.1379156 2 + 12 -0.8444186 1 166 3.1961460 2 + 13 -0.7964060 1 167 3.2798948 2 + 14 -0.7115965 1 168 3.3574973 2 + 15 -0.6503114 1 169 3.3684709 2 + 16 -0.6282059 1 170 3.5621455 2 + 17 -0.5987580 1 171 3.7366305 2 + 18 -0.3524529 1 172 3.8421504 2 + 19 -27.3704063 2 173 3.9569078 2 + 20 -20.6762992 2 174 4.1082435 2 + 21 -11.3931283 2 175 4.5740914 2 + 22 -2.6751842 2 176 4.6708545 2 + 23 -1.5224172 2 177 4.8769303 2 + 24 -0.8200915 2 178 5.3435653 2 + 25 -0.6592132 2 179 5.5013114 2 + 26 -0.6484588 2 180 5.5150545 2 + 27 -0.5971813 2 181 5.5463787 2 + 28 -0.4304571 2 182 5.9041330 2 + 29 -27.3589060 3 183 5.9439536 2 + 30 -20.6424071 3 184 6.7425034 2 + 31 -11.3714947 3 185 6.7618503 2 + 32 -2.6679956 3 186 6.7729308 2 + 33 -1.4875448 3 187 6.8347802 2 + 34 -0.7943560 3 188 6.9643977 2 + 35 -0.6622680 3 189 7.2674404 2 + 36 -0.6288949 3 190 7.3008344 2 + 37 -0.6101794 3 191 7.4943476 2 + 38 -0.3339059 3 192 8.2482039 2 + 39 -0.6666371 4 193 9.0799732 2 + 40 -0.6195540 4 194 9.1634952 2 + 41 -0.4264770 4 195 9.6089111 2 + 42 0.0082303 1 196 10.2829165 2 + 43 0.0774788 1 197 14.9917368 2 + 44 0.1210293 1 198 0.1017668 3 + 45 0.1576673 1 199 0.1318128 3 + 46 0.2614796 1 200 0.1790889 3 + 47 0.2737861 1 201 0.2842671 3 + 48 0.3533436 1 202 0.4218629 3 + 49 0.3884472 1 203 0.4817172 3 + 50 0.4294360 1 204 0.5306258 3 + 51 0.4688426 1 205 0.6600424 3 + 52 0.5158118 1 206 0.6919699 3 + 53 0.5695441 1 207 0.7718686 3 + 54 0.6018125 1 208 0.8231730 3 + 55 0.6582163 1 209 0.8848371 3 + 56 0.7210828 1 210 0.9102641 3 + 57 0.7723039 1 211 0.9475952 3 + 58 0.7900576 1 212 1.0962371 3 + 59 0.8470928 1 213 1.1757046 3 + 60 0.8923531 1 214 1.2752629 3 + 61 0.8993742 1 215 1.4377082 3 + 62 0.9755394 1 216 1.5076846 3 + 63 1.0966557 1 217 1.7648084 3 + 64 1.1185806 1 218 1.8721949 3 + 65 1.1569949 1 219 1.9069211 3 + 66 1.3027310 1 220 2.1574204 3 + 67 1.3456138 1 221 2.2337175 3 + 68 1.4532170 1 222 2.3376109 3 + 69 1.5074892 1 223 2.4007254 3 + 70 1.6679065 1 224 2.4666908 3 + 71 1.7983433 1 225 2.5292644 3 + 72 1.8391758 1 226 2.7823287 3 + 73 1.9167664 1 227 2.8292464 3 + 74 2.0173672 1 228 2.8847845 3 + 75 2.1989215 1 229 2.9298370 3 + 76 2.2798455 1 230 3.0053824 3 + 77 2.3323503 1 231 3.0944980 3 + 78 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5.5386748 1 262 10.0615108 3 + 109 5.6625146 1 263 14.6419732 3 + 110 5.9206333 1 264 0.1178566 4 + 111 5.9395688 1 265 0.2252141 4 + 112 6.3642723 1 266 0.4225669 4 + 113 6.7421818 1 267 0.4707159 4 + 114 6.7822847 1 268 0.6157020 4 + 115 6.8065860 1 269 0.8414251 4 + 116 6.8322052 1 270 0.8709094 4 + 117 6.9604405 1 271 0.8892027 4 + 118 7.0808287 1 272 1.0077130 4 + 119 7.2620661 1 273 1.1385882 4 + 120 7.3017840 1 274 1.4645867 4 + 121 7.4632850 1 275 1.7555862 4 + 122 7.5360822 1 276 1.8121618 4 + 123 7.9814033 1 277 1.8693875 4 + 124 8.0307998 1 278 2.2626926 4 + 125 9.0265189 1 279 2.3037967 4 + 126 9.2000997 1 280 2.3961687 4 + 127 9.4433745 1 281 2.5011463 4 + 128 9.7683393 1 282 2.7198390 4 + 129 10.1804230 1 283 2.8812824 4 + 130 14.5395646 1 284 2.9354929 4 + 131 14.6054484 1 285 3.1299987 4 + 132 0.1027907 2 286 3.1976082 4 + 133 0.1288842 2 287 3.2816170 4 + 134 0.1746194 2 288 3.3254276 4 + 135 0.3937983 2 289 3.3720474 4 + 136 0.4267588 2 290 3.5153341 4 + 137 0.4556711 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1.3027309844860286 1.3456138174521040 1.4532169856788386 1.5074892285366093 1.6679065401399120 1.7983432893409874 1.8391757634350523 1.9167663580468424 2.0173671627321403 2.1989214980868685 2.2798455380192362 2.3323502861420806 2.3992540193492018 2.4395054873769220 2.4965504302618235 2.5287916341414167 2.6588192733392018 2.7413933109988364 2.8239926911100546 2.8999313906944058 2.9178021472845925 3.1258812890499681 3.1544443413012107 3.2224351335001611 3.2984490815615120 3.3351758169872054 3.3782468822410583 3.4443958073206655 3.5515885368637705 3.6137578399483279 3.7945817133284021 3.8989875528454592 3.9813271469788445 4.0567144026009796 4.1157128261033513 4.6217455285863709 4.6370028130367089 4.8484999164233624 4.9264619370749605 5.0448788176742063 5.1561642577991433 5.5102671966476109 5.5386748306284979 5.6625145583293328 5.9206332607972314 5.9395687636558110 6.3642722514006183 6.7421818250117571 6.7822846884830374 6.8065859605136865 6.8322051724705108 6.9604405380071670 7.0808286703780334 7.2620660587904737 7.3017840276356640 7.4632850458456446 7.5360821733104668 7.9814033156042301 8.0307997858405642 9.0265188665546212 9.2000996895243006 9.4433745140514311 9.7683393075924734 10.180423046869702 14.539564629457608 14.605448372706242 0.10279068282689073 0.12888423312096947 0.17461935113148244 0.39379833977561263 0.42675875556196624 0.45567110636366126 0.54580555486924398 0.57914414127909142 0.71968007642292164 0.74833982618263450 0.83304990551862679 0.88640921095634329 0.94051084433506349 0.97714904589744478 1.0828064976159519 1.1966297993215251 1.2822523307118443 1.4823366768003730 1.5183056162879887 1.7007914181786907 1.8167034385688707 1.8612597861640412 2.1924544421270058 2.2706707835031534 2.3259907579267285 2.3743403756608301 2.4731758283200573 2.5094999475261988 2.6759994627351462 2.7933694018625204 2.9109534420383931 2.9426095158162791 3.1346114062649111 3.1379156015122533 3.1961459582162526 3.2798948268155304 3.3574972832967158 3.3684709020234935 3.5621454650082223 3.7366304653592821 3.8421503553242031 3.9569078329739309 4.1082434747194334 4.5740914005635531 4.6708544570440722 4.8769302638192782 5.3435652863995591 5.5013114403742609 5.5150545451459694 5.5463786681467244 5.9041330072886282 5.9439535877346694 6.7425033635024976 6.7618503031871962 6.7729307990241914 6.8347802345516229 6.9643977208127827 7.2674404221100621 7.3008343846381578 7.4943476368322397 8.2482038839287863 9.0799731865838229 9.1634952175618789 9.6089111435638621 10.282916488137101 14.991736837479401 0.10176680718840708 0.13181275736683590 0.17908892628220049 0.28426714976599760 0.42186292841290862 0.48171722623368857 0.53062580100366219 0.66004238390459746 0.69196988768711654 0.77186861647876237 0.82317300015017814 0.88483712193839692 0.91026410195420471 0.94759524848003951 1.0962370603045979 1.1757046267201186 1.2752628945454698 1.4377081867144879 1.5076846358197211 1.7648083736913007 1.8721949336793096 1.9069211450897547 2.1574204196630449 2.2337174574978436 2.3376108953672818 2.4007254085258012 2.4666908492128319 2.5292643918553779 2.7823286915630518 2.8292463777420496 2.8847844802510965 2.9298370279233374 3.0053823596267066 3.0944979799232000 3.1720850891768304 3.2503544234022685 3.3689456842639700 3.4548423131857104 3.6107540798108086 3.7497826700862014 3.8915150303280028 4.0757151779223424 4.0885069630946083 4.6323844435780979 4.6736583957575917 4.9715332272907338 5.1003300789652952 5.5096453726035639 5.5382526266789656 5.8566234720542614 5.9326388773790679 6.0433039292141721 6.7444165034561721 6.7789755441592581 6.8150839929641132 6.8742724594675471 7.0154326336237602 7.2726022427191133 7.3133125202234641 7.5119032982443432 8.0586256604100868 9.0161651699366114 9.2922821331697634 9.8024368548805434 10.061510795469053 14.641973211204689 0.11785660754152444 0.22521405988552740 0.42256694184442040 0.47071594459366134 0.61570196006529532 0.84142513668238617 0.87090938594661493 0.88920272734175843 1.0077130187003822 1.1385882215182397 1.4645867323507475 1.7555862165827936 1.8121618478196744 1.8693874918519331 2.2626925780703675 2.3037966532189755 2.3961686925184686 2.5011463030893126 2.7198389582525930 2.8812824426956549 2.9354928529202677 3.1299986698100759 3.1976082397804690 3.2816169620284183 3.3254275505501631 3.3720473519626251 3.5153341042397650 3.8785832686663584 4.1050338742670016 4.6489639627873212 4.6826698297965814 5.5094650669626191 5.5389243702070683 5.7683163674497617 5.9077051735151542 5.9278558499562886 6.7330896495528130 6.7455972274894771 6.7695522251068123 6.9947443817386361 7.2700875092628756 7.3004724289964118 9.0194713332734846 9.1645358160171337 9.6684783934051701 + @CHECKOUT-I, Total execution time (CPU/WALL): 668.78/ 136.45 seconds. +--executable xvtran finished with status 0 in 136.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.19/ 34.53 seconds. +--executable xintprc finished with status 0 in 34.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.58/ 6.62 seconds. +--executable xfillfc finished with status 0 in 6.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98031 1.98021 1.98016 1.96122 1.96115 1.96050 + 1.96024 1.95067 1.93843 1.93816 1.93791 1.93761 1.93697 1.93432 + 1.93152 1.93137 1.93103 1.92833 1.91599 1.89694 1.88745 1.88282 + 1.87751 0.12831 0.11537 0.11269 0.10242 0.08078 0.07710 0.07314 + 0.07036 0.06316 0.02748 0.02644 0.02601 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01467 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00753 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00630 0.00622 0.00586 0.00553 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00293 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1122.91/ 171.81 seconds. +--executable xdens finished with status 0 in 172.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 77.76/ 60.14 seconds. +--executable xanti finished with status 0 in 60.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 898.94/ 29.40 seconds. +--executable xbcktrn finished with status 0 in 29.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2927139735 + C #2 y -2.0447194305 + C #2 z 1.4087740928 + C #3 x 2.7032718497 + C #3 z -0.0741004721 + O #4 y 2.6480849459 + O #4 z -1.7026249332 + O #5 x -3.3175530942 + O #5 z 0.0752373390 + + + FE#1 0.0000000000 0.0000000000 0.2927139735 + C #2 1 0.0000000000 -1.0223597152 0.7043870464 + C #2 2 0.0000000000 1.0223597152 0.7043870464 + C #3 1 1.3516359248 0.0000000000 -0.0370502361 + C #3 2 -1.3516359248 0.0000000000 -0.0370502361 + O #4 1 0.0000000000 1.3240424730 -0.8513124666 + O #4 2 0.0000000000 -1.3240424730 -0.8513124666 + O #5 1 -1.6587765471 0.0000000000 0.0376186695 + O #5 2 1.6587765471 0.0000000000 0.0376186695 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2076953775 + C #2 y -22.5883903740 + C #2 z -1.2525198175 + C #3 x 12.0698609413 + C #3 z -6.3417446517 + O #4 y -93.9483662915 + O #4 z 53.8330659161 + O #5 x 109.4859109402 + O #5 z -7.0311060694 + + + FE#1 0.0000000000 0.0000000000 -39.2076953775 + C #2 1 0.0000000000 -11.2941951870 -0.6262599088 + C #2 2 0.0000000000 11.2941951870 -0.6262599088 + C #3 1 6.0349304707 0.0000000000 -3.1708723259 + C #3 2 -6.0349304707 0.0000000000 -3.1708723259 + O #4 1 0.0000000000 -46.9741831458 26.9165329581 + O #4 2 0.0000000000 46.9741831458 26.9165329581 + O #5 1 54.7429554701 0.0000000000 -3.5155530347 + O #5 2 -54.7429554701 0.0000000000 -3.5155530347 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2227435720 + C #2 y -0.7374342822 + C #2 z 0.5297778707 + C #3 x 0.9972703803 + C #3 z -0.0363464691 + O #4 y 1.1571564715 + O #4 z -0.7482643124 + O #5 x -1.4859302191 + O #5 z 0.0320893389 + + + FE#1 0.0000000000 0.0000000000 0.2227435720 + C #2 1 0.0000000000 -0.3687171411 0.2648889353 + C #2 2 0.0000000000 0.3687171411 0.2648889353 + C #3 1 0.4986351902 0.0000000000 -0.0181732346 + C #3 2 -0.4986351902 0.0000000000 -0.0181732346 + O #4 1 0.0000000000 0.5785782358 -0.3741321562 + O #4 2 0.0000000000 -0.5785782358 -0.3741321562 + O #5 1 -0.7429651096 0.0000000000 0.0160446694 + O #5 2 0.7429651096 0.0000000000 0.0160446694 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01485839 -5.12126010 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.95 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.4889633631 + C #2 y 8.1329357076 + C #2 z 2.9893111615 + C #3 x -0.6883520632 + C #3 z 2.3192005049 + O #4 y 52.6505564507 + O #4 z -30.5290510357 + O #5 x -62.1965618016 + O #5 z 3.7315760062 + + + FE#1 0.0000000000 0.0000000000 21.4889633631 + C #2 1 0.0000000000 4.0664678538 1.4946555808 + C #2 2 0.0000000000 -4.0664678538 1.4946555808 + C #3 1 -0.3441760316 0.0000000000 1.1596002525 + C #3 2 0.3441760316 0.0000000000 1.1596002525 + O #4 1 0.0000000000 26.3252782253 -15.2645255179 + O #4 2 0.0000000000 -26.3252782253 -15.2645255179 + O #5 1 -31.0982809008 0.0000000000 1.8657880031 + O #5 2 31.0982809008 0.0000000000 1.8657880031 + + + Evaluation of 2e integral derivatives required 8076.65 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000430705 + C #2 y -0.0000587254 + C #2 z -0.0000611617 + C #3 x 0.0002358930 + C #3 z -0.0000242459 + O #4 y 0.0000260808 + O #4 z 0.0000324150 + O #5 x -0.0002172426 + O #5 z 0.0000099221 + + + FE#1 0.0000000000 0.0000000000 0.0000430705 + C #2 1 0.0000000000 -0.0000293627 -0.0000305808 + C #2 2 0.0000000000 0.0000293627 -0.0000305808 + C #3 1 0.0001179465 0.0000000000 -0.0000121230 + C #3 2 -0.0001179465 0.0000000000 -0.0000121230 + O #4 1 0.0000000000 0.0000130404 0.0000162075 + O #4 2 0.0000000000 -0.0000130404 0.0000162075 + O #5 1 -0.0001086213 0.0000000000 0.0000049610 + O #5 2 0.0001086213 0.0000000000 0.0000049610 + + + Molecular gradient norm 0.338E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69475490 -1.76589112 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8082.56/ 408.27 seconds. +--executable xvdint finished with status 0 in 408.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8992943128453817E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000043070524869 + 0.000000000000000 -0.000029362676528 -0.000030580845651 + 0.000000000000000 0.000029362676528 -0.000030580845651 + 0.000117946504323 0.000000000000000 -0.000012122965952 + -0.000117946504323 0.000000000000000 -0.000012122965952 + 0.000000000000000 0.000013040419839 0.000016207507777 + 0.000000000000000 -0.000013040419839 0.000016207507777 + -0.000108621314925 0.000000000000000 0.000004961041383 + 0.000108621314925 0.000000000000000 0.000004961041383 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000002 + [RC1 ] 3.367404317636038 0.000013388320961 + [AC1 ] 1.127014752338233 0.000135456229967 + [RC1 ] 3.367404317636038 0.000013388320961 + [AC1 ] 1.127014752338233 0.000135456229967 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.452062380463734 0.000118237719269 + [AC2 ] 1.598575272024511 0.000030524104475 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.452062380463734 0.000118237719269 + [AC2 ] 1.598575272024511 0.000030524104475 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.539192587620980 -0.000003782249807 + [AO1 ] 1.076097828861533 -0.000113307355305 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.539192587620980 -0.000003782249807 + [AO1 ] 1.076097828861533 -0.000113307355305 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617784845346430 -0.000108709749840 + [AO2 ] 1.595079868043295 -0.000013045214177 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617784845346430 -0.000108709749840 + [AO2 ] 1.595079868043295 -0.000013045214177 + [D180 ] 3.141592653589793 0.000000000000000 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.100397 -0.383115 -0.058985 0.048549 -0.116250 + AC1 -0.383115 1.393175 0.024460 0.170465 0.424221 + RC2 -0.058985 0.024460 0.947803 -0.047284 0.054950 + AC2 0.048549 0.170465 -0.047284 1.284235 -0.030668 + RO1 -0.116250 0.424221 0.054950 -0.030668 1.132993 + AO1 0.316647 -0.975909 -0.038268 -0.084845 -0.348519 + RO2 0.056938 -0.015004 0.057162 0.015184 -0.054131 + AO2 -0.060488 -0.062717 0.035090 -0.766168 0.049933 + + AO1 RO2 AO2 + RC1 0.316647 0.056938 -0.060488 + AC1 -0.975909 -0.015004 -0.062717 + RC2 -0.038268 0.057162 0.035090 + AC2 -0.084845 0.015184 -0.766168 + RO1 -0.348519 -0.054131 0.049933 + AO1 1.044186 0.044421 0.000781 + RO2 0.044421 0.932742 -0.007690 + AO2 0.000781 -0.007690 0.819955 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.014285 0.000798 0.542064 0.253234 0.114745 + AC1 0.629467 0.157930 0.263981 0.235507 0.009155 + RC2 0.020621 0.000873 0.343718 -0.585699 0.715727 + AC2 0.091668 -0.592414 -0.075728 -0.105153 0.025142 + RO1 -0.015650 -0.000686 -0.532094 -0.328589 0.081930 + AO1 0.747880 0.131013 -0.279284 -0.174078 0.007139 + RO2 -0.037453 -0.000846 -0.383576 0.615222 0.683253 + AO2 0.183760 -0.779062 0.065958 0.097652 -0.015957 + + 6 7 8 + RC1 0.715217 0.153544 0.305871 + AC1 -0.007076 -0.012265 -0.673347 + RC2 -0.134794 -0.080689 -0.038000 + AC2 -0.020543 0.777830 -0.133331 + RO1 0.682640 -0.138123 -0.341865 + AO1 0.006080 0.056585 0.558497 + RO2 -0.059625 0.032606 0.038911 + AO2 0.015254 -0.584295 0.059338 + The eigenvalues of the Hessian matrix: + 0.22265 0.24999 0.77296 0.90854 0.99669 0.99961 + 1.87148 2.63357 + Gradients along Hessian eigenvectors: + 0.00001 -0.00000 0.00022 -0.00012 0.00002 -0.00001 + 0.00002 -0.00023 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00023. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0000133883 -0.0000351289 1.7819536160 1.7819184871 + AC1 0.0001354562 -0.0053864777 64.5731887580 64.5678022803 + RC2 0.0001182377 -0.0000720595 1.8267527334 1.8266806739 + AC2 0.0000305241 -0.0008247760 91.5916163210 91.5907915449 + RO1 -0.0000037822 0.0000314525 2.9312144698 2.9312459223 + AO1 -0.0001133074 0.0028066344 61.6558639370 61.6586705714 + RO2 -0.0001087097 0.0000681226 2.9728037013 2.9728718238 + AO2 -0.0000130452 -0.0003586940 91.3913444252 91.3909857312 +-------------------------------------------------------------------------- + Minimum force: 0.000003782 / RMS force: 0.000085352 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264371304 0.0403462500 0.0510348529 + Rotational constants (in MHz): + 792.5653425635 1209.5503166289 1529.9866132352 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.66798378 + X 0 -0.00000000 0.00000000 1.69417437 + C 6 -0.00000000 -3.04102305 0.77809491 + C 6 0.00000000 3.04102305 0.77809491 + C 6 3.45059580 -0.00000000 -0.76381265 + C 6 -3.45059580 0.00000000 -0.76381265 + O 8 -0.00000000 -4.87529040 1.96162769 + O 8 0.00000000 4.87529040 1.96162769 + O 8 5.61625810 -0.00000000 -0.80435805 + O 8 -5.61625810 0.00000000 -0.80435805 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78192 1.68067 0.00000 + C [ 4] 1.78192 1.68067 3.21848 0.00000 + C [ 5] 1.82668 2.24188 2.56702 2.56702 0.00000 + C [ 6] 1.82668 2.24188 2.56702 2.56702 3.65195 + O [ 7] 2.93125 2.58377 1.15517 4.23569 3.47420 + O [ 8] 2.93125 2.58377 4.23569 1.15517 3.47420 + O [ 9] 2.97287 3.25283 3.48190 3.48190 1.14622 + O [10] 2.97287 3.25283 3.48190 3.48190 4.79802 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47420 0.00000 + O [ 8] 3.47420 5.15979 0.00000 + O [ 9] 4.79802 4.19893 4.19893 0.00000 + O [10] 1.14622 4.19893 4.19893 5.94399 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510348529 0.0403462500 0.0264371304 + Rotational constants (in MHz): + 1529.9866132352 1209.5503166289 792.5653425635 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.00/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.667983783425092 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 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47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 586.8367423563 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.45/ 0.11 SECONDS. + @TWOEL-I, 24934917 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489383 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52974850 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82602591 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263001741. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3534.62/ 150.89 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3537.37/ 151.04 seconds. +--executable xvmol finished with status 0 in 151.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.73/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.328377721637025 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 1 -1713.328605195868022 0.1488949086D-02 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 2 -1713.328718940969338 0.9020665792D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 3 -1713.328775807605325 0.6654114981D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 4 -1713.328804256513649 0.4049900558D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 5 -1713.328818480646078 0.3567726344D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 6 -1713.328825593455349 0.2443425055D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 7 -1713.328829150289494 0.1731519824D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.328832710362803 0.1304189987D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 -1713.328832711460564 0.4899843817D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 10 -1713.328832711962150 0.4539088678D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 11 -1713.328832712071744 0.1118899775D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 12 -1713.328832712165877 0.1475731677D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 13 -1713.328832712169515 0.1001862868D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 14 -1713.328832712245912 0.9355511094D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 15 -1713.328832712211806 0.7167402742D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 16 -1713.328832712230906 0.4146584408D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 17 -1713.328832712262283 0.2327819986D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 18 -1713.328832712296389 0.1644659526D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 19 -1713.328832712293661 0.5816650288D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 20 -1713.328832712252279 0.8701518894D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 21 -1713.328832712272742 0.6186470787D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 22 -1713.328832712248641 0.6373572236D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 23 -1713.328832712270014 0.8354510473D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 24 -1713.328832712271378 0.6828938399D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 25 -1713.328832712315489 0.2262360795D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 26 -1713.328832712267285 0.3187074709D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 27 -1713.328832712277745 0.2599316485D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 28 -1713.328832712258645 0.1349286224D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 29 -1713.328832712245003 0.8597183915D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 30 -1713.328832712274561 0.6161185917D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 31 -1713.328832712253643 0.3248367375D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 32 -1713.328832712239546 0.2016083211D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 33 -1713.328832712275016 0.2928135545D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 34 -1713.328832712242274 0.1534744065D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 35 -1713.328832712271378 0.1514868031D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 36 -1713.328832712259555 0.1590735921D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 37 -1713.328832712277290 0.1450643033D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 38 -1713.328832712260464 0.1994840204D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 39 -1713.328832712288659 0.2735268767D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 40 -1713.328832712273652 0.8197061835D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 41 -1713.328832712273197 0.1674336048D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 42 -1713.328832712258190 0.5657121216D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 43 -1713.328832712282747 0.4677463750D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 44 -1713.328832712281383 0.1892525403D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 45 -1713.328832712260464 0.1294355245D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 46 -1713.328832712285930 0.1541155670D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 47 -1713.328832712250005 0.3310908672D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 48 -1713.328832712263647 0.2653858688D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 49 -1713.328832712261374 0.6766526894D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 50 -1713.328832712283202 0.5336172615D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 51 -1713.328832712283656 0.3600740150D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 52 -1713.328832712299572 0.6313637391D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 53 -1713.328832712262283 0.9870394946D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 54 -1713.328832712270469 0.7282999537D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 55 -1713.328832712278654 0.3244409852D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 56 -1713.328832712273197 0.2166276047D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 57 -1713.328832712278199 0.6070989267D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 58 -1713.328832712269104 0.1887406453D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 59 -1713.328832712279109 0.4188124292D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000227 + E(SCF)= -1713.328832712280018 0.7561222759D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080733612 -7110.5541697483 A1 A1 (1) + 2 2 -31.8799113070 -867.4964893339 A1 A1 (1) + 3 109 -27.3704868391 -744.7888112235 B1 B1 (2) + 4 185 -27.3589764725 -744.4755982234 B2 B2 (3) + 5 3 -27.3472438494 -744.1563373201 A1 A1 (1) + 6 110 -20.6763018278 -562.6307763304 E B1 (2) + 7 4 -20.6763014581 -562.6307662692 E A1 (1) + 8 186 -20.6424147127 -561.7086610479 E B2 (3) + 9 5 -20.6424145976 -561.7086579178 E A1 (1) + 10 111 -11.3931884410 -310.0244188175 E B1 (2) + 11 6 -11.3931872891 -310.0243874724 E A1 (1) + 12 187 -11.3715245316 -309.4349138709 E B2 (3) + 13 7 -11.3715238211 -309.4348945374 E A1 (1) + 14 8 -4.0810873145 -111.0520316041 A1 A1 (1) + 15 112 -2.6752615383 -72.7975674149 B1 B1 (2) + 16 188 -2.6680636627 -72.6017032606 B2 B2 (3) + 17 9 -2.6494894193 -72.0962724030 A1 A1 (1) + 18 10 -1.5224336628 -41.4275260998 A1 A1 (1) + 19 113 -1.5223196869 -41.4244246589 B1 B1 (2) + 20 11 -1.4876639348 -40.4813936991 A1 A1 (1) + 21 189 -1.4875293785 -40.4777322378 B2 B2 (3) + 22 12 -0.8444468276 -22.9785663871 A1 A1 (1) + 23 114 -0.8200890133 -22.3157565627 B1 B1 (2) + 24 13 -0.7964048121 -21.6712766842 A1 A1 (1) + 25 190 -0.7943643989 -21.6157542186 B2 B2 (3) + 26 14 -0.7116015308 -19.3636620839 A1 A1 (1) + 27 261 -0.6665979303 -18.1390518549 A2 A2 (4) + 28 191 -0.6622290721 -18.0201691787 B2 B2 (3) + 29 115 -0.6591856323 -17.9373529710 B1 B1 (2) + 30 15 -0.6502577743 -17.6944136057 A1 A1 (1) + 31 116 -0.6484411489 -17.6449807143 B1 B1 (2) + 32 192 -0.6288914466 -17.1130062698 B2 B2 (3) + 33 16 -0.6282060782 -17.0943564479 A1 A1 (1) + 34 262 -0.6195371756 -16.8584636145 A2 A2 (4) + 35 193 -0.6101925265 -16.6041827851 B2 B2 (3) + 36 17 -0.5987840107 -16.2937412900 A1 A1 (1) + 37 117 -0.5971810050 -16.2501212849 B1 B1 (2) + 38 118 -0.4305537374 -11.7159628231 B1 B1 (2) + 39 263 -0.4265231634 -11.6062853274 A2 A2 (4) + 40 18 -0.3524687539 -9.5911623993 A1 A1 (1) + 41 194 -0.3339627552 -9.0875885733 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082115354 0.2234472370 A1 A1 (1) + 43 20 0.0774701003 2.1080686023 A1 A1 (1) + 44 195 0.1017590400 2.7690042511 B2 B2 (3) + 45 119 0.1027849380 2.7969203567 B1 B1 (2) + 46 264 0.1178161760 3.2059411357 A2 A2 (4) + 47 21 0.1210147469 3.2929786746 A1 A1 (1) + 48 120 0.1288284987 3.5056016715 B1 B1 (2) + 49 196 0.1317675428 3.5855771260 B2 B2 (3) + 50 22 0.1576472454 4.2897996354 A1 A1 (1) + 51 121 0.1745969734 4.7510251847 B1 B1 (2) + 52 197 0.1790015143 4.8708788358 B2 B2 (3) + 53 265 0.2251662379 6.1270848275 A2 A2 (4) + 54 23 0.2614292158 7.1138506234 A1 A1 (1) + 55 24 0.2737718415 7.4497105445 A1 A1 (1) + 56 198 0.2842505381 7.7348503732 B2 B2 (3) + 57 25 0.3533190045 9.6142988946 A1 A1 (1) + 58 26 0.3884250651 10.5695833696 A1 A1 (1) + 59 122 0.3937928454 10.7156480953 B1 B1 (2) + 60 199 0.4218287957 11.4785450901 B2 B2 (3) + 61 266 0.4225700859 11.4987166204 A2 A2 (4) + 62 123 0.4267410465 11.6122142302 B1 B1 (2) + 63 27 0.4294380396 11.6856031415 A1 A1 (1) + 64 124 0.4556843128 12.3998005459 B1 B1 (2) + 65 28 0.4688436172 12.7578834221 A1 A1 (1) + 66 267 0.4706794428 12.8078387765 A2 A2 (4) + 67 200 0.4817444618 13.1089332499 B2 B2 (3) + 68 29 0.5158186120 14.0361380169 A1 A1 (1) + 69 201 0.5306172770 14.4388301644 B2 B2 (3) + 70 125 0.5457868220 14.8516144687 B1 B1 (2) + 71 30 0.5695537395 15.4983451725 A1 A1 (1) + 72 126 0.5791507610 15.7594934044 B1 B1 (2) + 73 31 0.6018012225 16.3758437959 A1 A1 (1) + 74 268 0.6157068178 16.7542342804 A2 A2 (4) + 75 32 0.6581578734 17.9093862298 A1 A1 (1) + 76 202 0.6600186889 17.9600215944 B2 B2 (3) + 77 203 0.6919852027 18.8298746577 B2 B2 (3) + 78 127 0.7196769733 19.5834060436 B1 B1 (2) + 79 33 0.7210771138 19.6215058035 A1 A1 (1) + 80 128 0.7482203433 20.3601106299 B1 B1 (2) + 81 204 0.7718619948 21.0034326737 B2 B2 (3) + 82 34 0.7722768424 21.0147212498 A1 A1 (1) + 83 35 0.7899827763 21.4965242046 A1 A1 (1) + 84 205 0.8231973311 22.4003381908 B2 B2 (3) + 85 129 0.8330177518 22.6675654235 B1 B1 (2) + 86 269 0.8414595242 22.8972777290 A2 A2 (4) + 87 36 0.8470766457 23.0501273747 A1 A1 (1) + 88 270 0.8709464146 23.6996568083 A2 A2 (4) + 89 206 0.8848555743 24.0781442864 B2 B2 (3) + 90 130 0.8864118106 24.1204916285 B1 B1 (2) + 91 271 0.8891745126 24.1956685721 A2 A2 (4) + 92 37 0.8923316192 24.2815778103 A1 A1 (1) + 93 38 0.8993719845 24.4731558883 A1 A1 (1) + 94 207 0.9102219374 24.7683981172 B2 B2 (3) + 95 131 0.9405141312 25.5926906186 B1 B1 (2) + 96 208 0.9475750673 25.7848284576 B2 B2 (3) + 97 39 0.9754883655 26.5443879150 A1 A1 (1) + 98 132 0.9771352343 26.5892014929 B1 B1 (2) + 99 272 1.0076721314 27.4201527098 A2 A2 (4) + 100 133 1.0828414846 29.4656147979 B1 B1 (2) + 101 209 1.0961527670 29.8278332086 B2 B2 (3) + 102 40 1.0965925738 29.8398009595 A1 A1 (1) + 103 41 1.1185814747 30.4381493724 A1 A1 (1) + 104 273 1.1385555306 30.9816710663 A2 A2 (4) + 105 42 1.1570940685 31.4861303269 A1 A1 (1) + 106 210 1.1757616173 31.9941001564 B2 B2 (3) + 107 134 1.1965965282 32.5610469049 B1 B1 (2) + 108 211 1.2751243805 34.6978984002 B2 B2 (3) + 109 135 1.2821743188 34.8897369757 B1 B1 (2) + 110 43 1.3027098812 35.4485380364 A1 A1 (1) + 111 44 1.3455256235 36.6136136165 A1 A1 (1) + 112 212 1.4376853075 39.1214061105 B2 B2 (3) + 113 45 1.4531206018 39.5414218232 A1 A1 (1) + 114 274 1.4645455607 39.8523107589 A2 A2 (4) + 115 136 1.4823233608 40.3360692934 B1 B1 (2) + 116 46 1.5073888337 41.0181354858 A1 A1 (1) + 117 213 1.5076499129 41.0252398142 B2 B2 (3) + 118 137 1.5183572320 41.3166007786 B1 B1 (2) + 119 47 1.6679977586 45.3885265193 A1 A1 (1) + 120 138 1.7007439897 46.2795967677 B1 B1 (2) + 121 275 1.7555338295 47.7705041056 A2 A2 (4) + 122 214 1.7647682445 48.0217853127 B2 B2 (3) + 123 48 1.7983376134 48.9352542819 A1 A1 (1) + 124 276 1.8121495023 49.3110948839 A2 A2 (4) + 125 139 1.8166740399 49.4342138119 B1 B1 (2) + 126 49 1.8391327903 50.0453474816 A1 A1 (1) + 127 140 1.8611990649 50.6458013390 B1 B1 (2) + 128 277 1.8693269805 50.8669731662 A2 A2 (4) + 129 215 1.8722088015 50.9453915014 B2 B2 (3) + 130 216 1.9068643119 51.8884158826 B2 B2 (3) + 131 50 1.9167287060 52.1568396925 A1 A1 (1) + 132 51 2.0173915890 54.8960159966 A1 A1 (1) + 133 217 2.1575821665 58.7107955485 B2 B2 (3) + 134 141 2.1924243352 59.6588991597 B1 B1 (2) + 135 52 2.1988188116 59.8329017099 A1 A1 (1) + 136 218 2.2336188657 60.7798593242 B2 B2 (3) + 137 278 2.2625968641 61.5683907482 A2 A2 (4) + 138 142 2.2707049250 61.7890223031 B1 B1 (2) + 139 53 2.2798231737 62.0371424632 A1 A1 (1) + 140 279 2.3038378307 62.6906145026 A2 A2 (4) + 141 143 2.3260334354 63.2945876128 B1 B1 (2) + 142 54 2.3323781891 63.4672371384 A1 A1 (1) + 143 219 2.3376263604 63.6100471377 B2 B2 (3) + 144 144 2.3743203498 64.6085413518 B1 B1 (2) + 145 280 2.3961297781 65.2020060683 A2 A2 (4) + 146 55 2.3992648049 65.2873144844 A1 A1 (1) + 147 220 2.4007383827 65.3274125754 B2 B2 (3) + 148 56 2.4394122350 66.3797815969 A1 A1 (1) + 149 221 2.4667215657 67.1229062652 B2 B2 (3) + 150 145 2.4731014952 67.2965129729 B1 B1 (2) + 151 57 2.4966429757 67.9371092248 A1 A1 (1) + 152 281 2.5011807994 68.0605896842 A2 A2 (4) + 153 146 2.5094795936 68.2864113572 B1 B1 (2) + 154 58 2.5287347137 68.8103698102 A1 A1 (1) + 155 222 2.5292598571 68.8246596895 B2 B2 (3) + 156 59 2.6586176073 72.3446630272 A1 A1 (1) + 157 147 2.6758944777 72.8147905696 B1 B1 (2) + 158 282 2.7199530689 74.0136857891 A2 A2 (4) + 159 60 2.7414201507 74.5978347807 A1 A1 (1) + 160 223 2.7823516237 75.7116367865 B2 B2 (3) + 161 148 2.7932141792 76.0072219498 B1 B1 (2) + 162 61 2.8239144164 76.8426178732 A1 A1 (1) + 163 224 2.8290967639 76.9836367168 B2 B2 (3) + 164 283 2.8812406290 78.4025434223 A2 A2 (4) + 165 225 2.8847238865 78.4973276796 B2 B2 (3) + 166 62 2.8999373478 78.9113070083 A1 A1 (1) + 167 149 2.9109645425 79.2113722292 B1 B1 (2) + 168 63 2.9177836837 79.3969304964 A1 A1 (1) + 169 226 2.9298467090 79.7251821024 B2 B2 (3) + 170 284 2.9354752275 79.8783418775 A2 A2 (4) + 171 150 2.9425996602 80.0722075451 B1 B1 (2) + 172 227 3.0053842197 81.7806622660 B2 B2 (3) + 173 228 3.0943190759 84.2007027349 B2 B2 (3) + 174 64 3.1257845239 85.0569211057 A1 A1 (1) + 175 285 3.1299437849 85.1701003500 A2 A2 (4) + 176 151 3.1345698579 85.2959821985 B1 B1 (2) + 177 152 3.1379985298 85.3892811027 B1 B1 (2) + 178 65 3.1545885327 85.8407180329 A1 A1 (1) + 179 229 3.1720178210 86.3149930781 B2 B2 (3) + 180 153 3.1960912466 86.9700642934 B1 B1 (2) + 181 286 3.1974326116 87.0065646895 A2 A2 (4) + 182 66 3.2223745204 87.6852685319 A1 A1 (1) + 183 230 3.2503483942 88.4464763384 B2 B2 (3) + 184 154 3.2798701574 89.2498043559 B1 B1 (2) + 185 287 3.2816278486 89.2976335656 A2 A2 (4) + 186 67 3.2984248727 89.7547038261 A1 A1 (1) + 187 288 3.3254105285 90.4890208541 A2 A2 (4) + 188 68 3.3351584327 90.7542748114 A1 A1 (1) + 189 155 3.3574828650 91.3617534977 B1 B1 (2) + 190 156 3.3684742365 91.6608439231 B1 B1 (2) + 191 231 3.3689445871 91.6736428124 B2 B2 (3) + 192 289 3.3720798086 91.7589565271 A2 A2 (4) + 193 69 3.3782204716 91.9260524624 A1 A1 (1) + 194 70 3.4442983838 93.7241238664 A1 A1 (1) + 195 232 3.4548311949 94.0107362259 B2 B2 (3) + 196 290 3.5153257939 95.6568779536 A2 A2 (4) + 197 71 3.5515906456 96.6436947368 A1 A1 (1) + 198 157 3.5621090428 96.9299148770 B1 B1 (2) + 199 233 3.6107720462 98.2541025195 B2 B2 (3) + 200 72 3.6137435115 98.3349601999 A1 A1 (1) + 201 158 3.7364978901 101.6752766610 B1 B1 (2) + 202 234 3.7498561978 102.0387746926 B2 B2 (3) + 203 73 3.7945335544 103.2545073732 A1 A1 (1) + 204 159 3.8420612378 104.5478013885 B1 B1 (2) + 205 291 3.8785064072 105.5395248654 A2 A2 (4) + 206 235 3.8915075695 105.8933044779 B2 B2 (3) + 207 74 3.8988404328 106.0928418324 A1 A1 (1) + 208 160 3.9568546837 107.6714898560 B1 B1 (2) + 209 75 3.9812099737 108.3342309906 A1 A1 (1) + 210 76 4.0566126884 110.3860431699 A1 A1 (1) + 211 236 4.0756689871 110.9045914183 B2 B2 (3) + 212 237 4.0883097166 111.2485631566 B2 B2 (3) + 213 292 4.1050549253 111.7042234502 A2 A2 (4) + 214 161 4.1081905796 111.7895489422 B1 B1 (2) + 215 77 4.1157326496 111.9947791005 A1 A1 (1) + 216 162 4.5739609019 124.4638037574 B1 B1 (2) + 217 78 4.6216352676 125.7610892004 A1 A1 (1) + 218 238 4.6324112935 126.0543197736 B2 B2 (3) + 219 79 4.6368934280 126.1762848551 A1 A1 (1) + 220 293 4.6488166690 126.5007327376 A2 A2 (4) + 221 163 4.6708437034 127.1001188157 B1 B1 (2) + 222 239 4.6735402630 127.1734959321 B2 B2 (3) + 223 294 4.6826675979 127.4218633411 A2 A2 (4) + 224 80 4.8486052879 131.9372574456 A1 A1 (1) + 225 164 4.8770895188 132.7123527710 B1 B1 (2) + 226 81 4.9264792429 134.0563154900 A1 A1 (1) + 227 240 4.9713501527 135.2773150216 B2 B2 (3) + 228 82 5.0446912888 137.2730287947 A1 A1 (1) + 229 241 5.1004772700 138.7910425172 B2 B2 (3) + 230 83 5.1562093549 140.3075896470 A1 A1 (1) + 231 165 5.3433151624 145.3989975115 B1 B1 (2) + 232 166 5.5013022866 149.6980457208 B1 B1 (2) + 233 295 5.5094657900 149.9201859412 A2 A2 (4) + 234 242 5.5096458210 149.9250848341 B2 B2 (3) + 235 84 5.5102674186 149.9419993644 A1 A1 (1) + 236 167 5.5150540725 150.0722508385 B1 B1 (2) + 237 243 5.5382467923 150.7033568288 B2 B2 (3) + 238 85 5.5386687071 150.7148377141 A1 A1 (1) + 239 296 5.5389182565 150.7216282989 A2 A2 (4) + 240 168 5.5463596391 150.9241186125 B1 B1 (2) + 241 86 5.6625410829 154.0855764259 A1 A1 (1) + 242 297 5.7682114358 156.9610129117 A2 A2 (4) + 243 244 5.8565583822 159.3650555430 B2 B2 (3) + 244 169 5.9039526028 160.6547178515 B1 B1 (2) + 245 298 5.9075343900 160.7521832359 A2 A2 (4) + 246 87 5.9204460426 161.1035271636 A1 A1 (1) + 247 299 5.9277972154 161.3035627464 A2 A2 (4) + 248 245 5.9325502261 161.4328987425 B2 B2 (3) + 249 88 5.9395097139 161.6222760318 A1 A1 (1) + 250 170 5.9438957732 161.7416267737 B1 B1 (2) + 251 246 6.0432736118 164.4458352422 B2 B2 (3) + 252 89 6.3643020900 173.1814642449 A1 A1 (1) + 253 300 6.7328321427 183.2096768038 A2 A2 (4) + 254 90 6.7421620997 183.4635578412 A1 A1 (1) + 255 171 6.7424845644 183.4723325493 B1 B1 (2) + 256 247 6.7443976245 183.5243895634 B2 B2 (3) + 257 301 6.7455812978 183.5565989509 A2 A2 (4) + 258 172 6.7614772020 183.9891484944 B1 B1 (2) + 259 302 6.7695360142 184.2084399214 A2 A2 (4) + 260 173 6.7729122607 184.3003122592 B1 B1 (2) + 261 248 6.7789669003 184.4650673800 B2 B2 (3) + 262 91 6.7822516403 184.5544496984 A1 A1 (1) + 263 92 6.8064359323 185.2125377417 A1 A1 (1) + 264 249 6.8150199055 185.4461195259 B2 B2 (3) + 265 93 6.8318234624 185.9033675576 A1 A1 (1) + 266 174 6.8346591957 185.9805317816 B1 B1 (2) + 267 250 6.8739718750 187.0502841715 B2 B2 (3) + 268 94 6.9601796526 189.3961170606 A1 A1 (1) + 269 175 6.9638767930 189.4967213649 B1 B1 (2) + 270 303 6.9945084159 190.3302501995 A2 A2 (4) + 271 251 7.0153058162 190.8961762325 B2 B2 (3) + 272 95 7.0804879613 192.6698725744 A1 A1 (1) + 273 96 7.2620728735 197.6110492389 A1 A1 (1) + 274 176 7.2674566615 197.7575495598 B1 B1 (2) + 275 304 7.2701011745 197.8295104174 A2 A2 (4) + 276 252 7.2726098567 197.8977751280 B2 B2 (3) + 277 305 7.3004825857 198.6562306442 A2 A2 (4) + 278 177 7.3008427990 198.6660325479 B1 B1 (2) + 279 97 7.3017772085 198.6914591218 A1 A1 (1) + 280 253 7.3132730684 199.0042773734 B2 B2 (3) + 281 98 7.4632540904 203.0854684664 A1 A1 (1) + 282 178 7.4943381010 203.9313073943 B1 B1 (2) + 283 254 7.5119093571 204.4094455834 B2 B2 (3) + 284 99 7.5360751901 205.0670313280 A1 A1 (1) + 285 100 7.9813126894 217.1825596275 A1 A1 (1) + 286 101 8.0308467080 218.5304487988 A1 A1 (1) + 287 255 8.0587738313 219.2903844564 B2 B2 (3) + 288 179 8.2482408621 224.4460444735 B1 B1 (2) + 289 256 9.0161145725 245.3409504116 B2 B2 (3) + 290 306 9.0193844430 245.4299281092 A2 A2 (4) + 291 102 9.0264458456 245.6220786445 A1 A1 (1) + 292 180 9.0799451065 247.0778675442 B1 B1 (2) + 293 181 9.1634645068 249.3505459662 B1 B1 (2) + 294 307 9.1645204201 249.3792788278 A2 A2 (4) + 295 103 9.2000819192 250.3469564155 A1 A1 (1) + 296 257 9.2922596505 252.8552400016 B2 B2 (3) + 297 104 9.4433797921 256.9674281160 A1 A1 (1) + 298 182 9.6088115964 261.4690563670 B1 B1 (2) + 299 308 9.6685117035 263.0935788707 A2 A2 (4) + 300 105 9.7683022455 265.8090175706 A1 A1 (1) + 301 258 9.8024986279 266.7395484425 B2 B2 (3) + 302 259 10.0614736092 273.7866159482 B2 B2 (3) + 303 106 10.1803820440 277.0222789574 A1 A1 (1) + 304 183 10.2829525771 279.8133650606 B1 B1 (2) + 305 107 14.5388072389 395.6210579575 A1 A1 (1) + 306 108 14.6030987615 397.3705192262 A1 A1 (1) + 307 260 14.6417816358 398.4231337519 B2 B2 (3) + 308 184 14.9884142211 407.8554859287 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 291.58/ 81.15 seconds. +--executable xvscf finished with status 0 in 81.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934917 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974850 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489383 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602591 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5224337 1 147 3.1345699 2 + 2 -1.4876639 1 148 3.1379985 2 + 3 -0.8444468 1 149 3.1960912 2 + 4 -0.7964048 1 150 3.2798702 2 + 5 -0.7116015 1 151 3.3574829 2 + 6 -0.6502578 1 152 3.3684742 2 + 7 -0.6282061 1 153 3.5621090 2 + 8 -0.5987840 1 154 3.7364979 2 + 9 -0.3524688 1 155 3.8420612 2 + 10 -1.5223197 2 156 3.9568547 2 + 11 -0.8200890 2 157 4.1081906 2 + 12 -0.6591856 2 158 4.5739609 2 + 13 -0.6484411 2 159 4.6708437 2 + 14 -0.5971810 2 160 4.8770895 2 + 15 -0.4305537 2 161 5.3433152 2 + 16 -1.4875294 3 162 5.5013023 2 + 17 -0.7943644 3 163 5.5150541 2 + 18 -0.6622291 3 164 5.5463596 2 + 19 -0.6288914 3 165 5.9039526 2 + 20 -0.6101925 3 166 5.9438958 2 + 21 -0.3339628 3 167 6.7424846 2 + 22 -0.6665979 4 168 6.7614772 2 + 23 -0.6195372 4 169 6.7729123 2 + 24 -0.4265232 4 170 6.8346592 2 + 25 0.0082115 1 171 6.9638768 2 + 26 0.0774701 1 172 7.2674567 2 + 27 0.1210147 1 173 7.3008428 2 + 28 0.1576472 1 174 7.4943381 2 + 29 0.2614292 1 175 8.2482409 2 + 30 0.2737718 1 176 9.0799451 2 + 31 0.3533190 1 177 9.1634645 2 + 32 0.3884251 1 178 9.6088116 2 + 33 0.4294380 1 179 10.2829526 2 + 34 0.4688436 1 180 14.9884142 2 + 35 0.5158186 1 181 0.1017590 3 + 36 0.5695537 1 182 0.1317675 3 + 37 0.6018012 1 183 0.1790015 3 + 38 0.6581579 1 184 0.2842505 3 + 39 0.7210771 1 185 0.4218288 3 + 40 0.7722768 1 186 0.4817445 3 + 41 0.7899828 1 187 0.5306173 3 + 42 0.8470766 1 188 0.6600187 3 + 43 0.8923316 1 189 0.6919852 3 + 44 0.8993720 1 190 0.7718620 3 + 45 0.9754884 1 191 0.8231973 3 + 46 1.0965926 1 192 0.8848556 3 + 47 1.1185815 1 193 0.9102219 3 + 48 1.1570941 1 194 0.9475751 3 + 49 1.3027099 1 195 1.0961528 3 + 50 1.3455256 1 196 1.1757616 3 + 51 1.4531206 1 197 1.2751244 3 + 52 1.5073888 1 198 1.4376853 3 + 53 1.6679978 1 199 1.5076499 3 + 54 1.7983376 1 200 1.7647682 3 + 55 1.8391328 1 201 1.8722088 3 + 56 1.9167287 1 202 1.9068643 3 + 57 2.0173916 1 203 2.1575822 3 + 58 2.1988188 1 204 2.2336189 3 + 59 2.2798232 1 205 2.3376264 3 + 60 2.3323782 1 206 2.4007384 3 + 61 2.3992648 1 207 2.4667216 3 + 62 2.4394122 1 208 2.5292599 3 + 63 2.4966430 1 209 2.7823516 3 + 64 2.5287347 1 210 2.8290968 3 + 65 2.6586176 1 211 2.8847239 3 + 66 2.7414202 1 212 2.9298467 3 + 67 2.8239144 1 213 3.0053842 3 + 68 2.8999373 1 214 3.0943191 3 + 69 2.9177837 1 215 3.1720178 3 + 70 3.1257845 1 216 3.2503484 3 + 71 3.1545885 1 217 3.3689446 3 + 72 3.2223745 1 218 3.4548312 3 + 73 3.2984249 1 219 3.6107720 3 + 74 3.3351584 1 220 3.7498562 3 + 75 3.3782205 1 221 3.8915076 3 + 76 3.4442984 1 222 4.0756690 3 + 77 3.5515906 1 223 4.0883097 3 + 78 3.6137435 1 224 4.6324113 3 + 79 3.7945336 1 225 4.6735403 3 + 80 3.8988404 1 226 4.9713502 3 + 81 3.9812100 1 227 5.1004773 3 + 82 4.0566127 1 228 5.5096458 3 + 83 4.1157326 1 229 5.5382468 3 + 84 4.6216353 1 230 5.8565584 3 + 85 4.6368934 1 231 5.9325502 3 + 86 4.8486053 1 232 6.0432736 3 + 87 4.9264792 1 233 6.7443976 3 + 88 5.0446913 1 234 6.7789669 3 + 89 5.1562094 1 235 6.8150199 3 + 90 5.5102674 1 236 6.8739719 3 + 91 5.5386687 1 237 7.0153058 3 + 92 5.6625411 1 238 7.2726099 3 + 93 5.9204460 1 239 7.3132731 3 + 94 5.9395097 1 240 7.5119094 3 + 95 6.3643021 1 241 8.0587738 3 + 96 6.7421621 1 242 9.0161146 3 + 97 6.7822516 1 243 9.2922597 3 + 98 6.8064359 1 244 9.8024986 3 + 99 6.8318235 1 245 10.0614736 3 + 100 6.9601797 1 246 14.6417816 3 + 101 7.0804880 1 247 0.1178162 4 + 102 7.2620729 1 248 0.2251662 4 + 103 7.3017772 1 249 0.4225701 4 + 104 7.4632541 1 250 0.4706794 4 + 105 7.5360752 1 251 0.6157068 4 + 106 7.9813127 1 252 0.8414595 4 + 107 8.0308467 1 253 0.8709464 4 + 108 9.0264458 1 254 0.8891745 4 + 109 9.2000819 1 255 1.0076721 4 + 110 9.4433798 1 256 1.1385555 4 + 111 9.7683022 1 257 1.4645456 4 + 112 10.1803820 1 258 1.7555338 4 + 113 14.5388072 1 259 1.8121495 4 + 114 14.6030988 1 260 1.8693270 4 + 115 0.1027849 2 261 2.2625969 4 + 116 0.1288285 2 262 2.3038378 4 + 117 0.1745970 2 263 2.3961298 4 + 118 0.3937928 2 264 2.5011808 4 + 119 0.4267410 2 265 2.7199531 4 + 120 0.4556843 2 266 2.8812406 4 + 121 0.5457868 2 267 2.9354752 4 + 122 0.5791508 2 268 3.1299438 4 + 123 0.7196770 2 269 3.1974326 4 + 124 0.7482203 2 270 3.2816278 4 + 125 0.8330178 2 271 3.3254105 4 + 126 0.8864118 2 272 3.3720798 4 + 127 0.9405141 2 273 3.5153258 4 + 128 0.9771352 2 274 3.8785064 4 + 129 1.0828415 2 275 4.1050549 4 + 130 1.1965965 2 276 4.6488167 4 + 131 1.2821743 2 277 4.6826676 4 + 132 1.4823234 2 278 5.5094658 4 + 133 1.5183572 2 279 5.5389183 4 + 134 1.7007440 2 280 5.7682114 4 + 135 1.8166740 2 281 5.9075344 4 + 136 1.8611991 2 282 5.9277972 4 + 137 2.1924243 2 283 6.7328321 4 + 138 2.2707049 2 284 6.7455813 4 + 139 2.3260334 2 285 6.7695360 4 + 140 2.3743203 2 286 6.9945084 4 + 141 2.4731015 2 287 7.2701012 4 + 142 2.5094796 2 288 7.3004826 4 + 143 2.6758945 2 289 9.0193844 4 + 144 2.7932142 2 290 9.1645204 4 + 145 2.9109645 2 291 9.6685117 4 + 146 2.9425997 2 +------------------------------------------------------------------------ + -1.5224336628102049 -1.4876639347596701 -0.84444682761203183 -0.79640481211912983 -0.71160153084695421 -0.65025777431329979 -0.62820607819198970 -0.59878401073734677 -0.35246875391611560 -1.5223196869478219 -0.82008901328945394 -0.65918563225278615 -0.64844114887404125 -0.59718100495121640 -0.43055373741655206 -1.4875293785259358 -0.79436439893024913 -0.66222907206824067 -0.62889144657924179 -0.61019252645060651 -0.33396275520681162 -0.66659793029450698 -0.61953717555376941 -0.42652316336755064 8.2115353589581590E-003 7.7470100338030368E-002 0.12101474688580641 0.15764724535789221 0.26142921581079287 0.27377184154722006 0.35331900452297166 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1.7007439896521470 1.8166740398776950 1.8611990649096808 2.1924243351658728 2.2707049250226978 2.3260334354336356 2.3743203497638543 2.4731014951951988 2.5094795936483378 2.6758944776604459 2.7932141792457381 2.9109645424793396 2.9425996601530833 3.1345698579387986 3.1379985297868793 3.1960912466301323 3.2798701574252065 3.3574828649732122 3.3684742365248099 3.5621090428284967 3.7364978901083128 3.8420612378150500 3.9568546836923590 4.1081905796165081 4.5739609018696692 4.6708437034353993 4.8770895187552341 5.3433151624158297 5.5013022866312316 5.5150540724971941 5.5463596390514747 5.9039526028478964 5.9438957731807864 6.7424845643553093 6.7614772020153513 6.7729122606531149 6.8346591956662648 6.9638767930087058 7.2674566615317602 7.3008427990417504 7.4943381009557308 8.2482408620768641 9.0799451065114720 9.1634645067761209 9.6088115963614609 10.282952577139465 14.988414221112876 0.10175903997236334 0.13176754276926514 0.17900151433727995 0.28425053807468753 0.42182879574382631 0.48174446176296948 0.53061727704912853 0.66001868888467574 0.69198520269765340 0.77186199484972828 0.82319733111273097 0.88485557431900819 0.91022193738150803 0.94757506733902808 1.0961527670283475 1.1757616173392189 1.2751243804895804 1.4376853074847711 1.5076499129481178 1.7647682444804060 1.8722088014588925 1.9068643118882949 2.1575821664600614 2.2336188657043192 2.3376263603581440 2.4007383827227105 2.4667215656941446 2.5292598570907598 2.7823516237143844 2.8290967638501225 2.8847238865336493 2.9298467090224216 3.0053842196781888 3.0943190758518218 3.1720178209714467 3.2503483942090385 3.3689445870791661 3.4548311948710855 3.6107720462117459 3.7498561977794083 3.8915075695088617 4.0756689870585197 4.0883097166084692 4.6324112934876629 4.6735402630104419 4.9713501527299417 5.1004772700089216 5.5096458210258952 5.5382467922883594 5.8565583822173988 5.9325502261136869 6.0432736118160282 6.7443976245387578 6.7789669002993787 6.8150199054513303 6.8739718750007075 7.0153058161861352 7.2726098566545474 7.3132730684103731 7.5119093571478048 8.0587738312626094 9.0161145725371590 9.2922596504827890 9.8024986279289550 10.061473609173197 14.641781635838719 0.11781617599486929 0.22516623787187479 0.42257008588412498 0.47067944279818474 0.61570681777257485 0.84145952421653114 0.87094641459292188 0.88917451261023350 1.0076721314281425 1.1385555306333057 1.4645455606988531 1.7555338294769471 1.8121495022504761 1.8693269804942652 2.2625968640825111 2.3038378307008509 2.3961297781085600 2.5011807993646022 2.7199530689446068 2.8812406289598407 2.9354752275293889 3.1299437848500502 3.1974326115833276 3.2816278486434904 3.3254105285235380 3.3720798085950290 3.5153257938947955 3.8785064071916660 4.1050549252914941 4.6488166690430965 4.6826675978962227 5.5094657900129906 5.5389182565018373 5.7682114357952612 5.9075343900355906 5.9277972154239640 6.7328321427358109 6.7455812978226160 6.7695360141587271 6.9945084158952735 7.2701011745478628 7.3004825856869173 9.0193844429537613 9.1645204200747497 9.6685117034771881 + @CHECKOUT-I, Total execution time (CPU/WALL): 590.34/ 125.45 seconds. +--executable xvtran finished with status 0 in 125.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328832712280 a.u. + E2(AA) = -0.322674519661 a.u. + E2(AB) = -1.498835829374 a.u. + E2(TOT) = -2.144184868696 a.u. + Total MP2 energy = -1715.473017580976 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09188 [ 21 21 183 183]-0.06674 [ 24 15 247 116] 0.06673 +[ 15 24 116 247] 0.06673 [ 24 21 247 183] 0.06657 [ 21 24 183 247] 0.06657 +[ 15 15 116 116]-0.06267 [ 21 15 183 116]-0.05378 [ 15 21 116 183]-0.05378 +[ 24 9 247 28] 0.04909 [ 9 24 28 247] 0.04909 [ 21 9 183 28]-0.04704 +[ 9 21 28 183]-0.04704 [ 9 9 28 28]-0.04268 [ 15 9 116 28]-0.04041 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237679189. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 38.01/ 27.20 seconds. +--executable xintprc finished with status 0 in 27.45 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144184868696 a.u. + The total correlation energy is -1.681696616740 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13248583E+00. + Largest element of DIIS residual : 0.13248583E+00. + The total correlation energy is -2.098246364259 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16998579E+00. + Largest element of DIIS residual : 0.37387296E-01. + The total correlation energy is -1.921443945312 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49648357E-01. + Largest element of DIIS residual : 0.15646781E-01. + The total correlation energy is -1.918413823871 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15840762E-01. + Largest element of DIIS residual : 0.79495612E-02. + The total correlation energy is -1.942361844451 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43034609E-02. + Largest element of DIIS residual : -0.37980632E-02. + The total correlation energy is -1.943442202202 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31078726E-02. + Largest element of DIIS residual : 0.22034927E-02. + The total correlation energy is -1.942565237142 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26696151E-02. + Largest element of DIIS residual : -0.15439568E-02. + The total correlation energy is -1.943380845427 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74478512E-03. + Largest element of DIIS residual : 0.52638186E-03. + The total correlation energy is -1.943537785188 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72172920E-03. + Largest element of DIIS residual : 0.39003828E-03. + The total correlation energy is -1.943277988487 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34769370E-03. + Largest element of DIIS residual : -0.26441354E-03. + The total correlation energy is -1.943334642523 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20030782E-03. + Largest element of DIIS residual : -0.18188140E-03. + The total correlation energy is -1.943349055412 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15373329E-03. + Largest element of DIIS residual : -0.94562957E-04. + The total correlation energy is -1.943299354782 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10302158E-03. + Largest element of DIIS residual : -0.66387724E-04. + The total correlation energy is -1.943349477040 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.61056973E-04. + Largest element of DIIS residual : -0.29195988E-04. + The total correlation energy is -1.943337092581 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.29177070E-04. + Largest element of DIIS residual : -0.11440343E-04. + The total correlation energy is -1.943323928232 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.18940096E-04. + Largest element of DIIS residual : 0.78759502E-05. + The total correlation energy is -1.943335625194 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15481007E-04. + Largest element of DIIS residual : -0.66331325E-05. + The total correlation energy is -1.943335178064 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10296608E-04. + Largest element of DIIS residual : 0.53071984E-05. + The total correlation energy is -1.943333789116 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.93490622E-05. + Largest element of DIIS residual : 0.29514080E-05. + The total correlation energy is -1.943335059441 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.71612840E-05. + Largest element of DIIS residual : 0.51614889E-05. + The total correlation energy is -1.943334475120 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.29779710E-05. + Largest element of DIIS residual : 0.20673063E-05. + The total correlation energy is -1.943333972735 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.35115051E-05. + Largest element of DIIS residual : 0.15937795E-05. + The total correlation energy is -1.943334702548 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.21155922E-05. + Largest element of DIIS residual : 0.11635319E-05. + The total correlation energy is -1.943334221004 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.85094885E-06. + Largest element of DIIS residual : -0.71438808E-06. + The total correlation energy is -1.943334108424 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.97704448E-06. + Largest element of DIIS residual : 0.51822276E-06. + The total correlation energy is -1.943334277875 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.39683496E-06. + Largest element of DIIS residual : -0.25303178E-06. + The total correlation energy is -1.943334268176 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.28897192E-06. + Largest element of DIIS residual : -0.13586406E-06. + The total correlation energy is -1.943334213983 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29032400E-06. + Largest element of DIIS residual : -0.10617230E-06. + The total correlation energy is -1.943334351971 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.97599605E-07. + Largest element of DIIS residual : -0.48083850E-07. + Amplitude equations converged in 29iterations. + The total correlation energy is -1.943334312839 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11288 [ 8 32 ] 0.10427 [ 8 29 ]-0.08898 +[ 24 247 ]-0.06360 [ 21 183 ] 0.05942 [ 9 25 ]-0.05447 +[ 22 247 ]-0.05021 [ 12 116 ]-0.04898 [ 8 30 ]-0.04894 +[ 9 28 ] 0.04600 [ 9 29 ]-0.04163 [ 19 183 ]-0.04117 +[ 18 182 ]-0.04006 [ 7 28 ] 0.03800 [ 8 25 ] 0.03698 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904937742. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06534 [ 15 15 116 116]-0.05001 [ 21 21 183 183]-0.04469 +[ 24 15 247 116] 0.04120 [ 15 24 116 247] 0.04120 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03208 [ 21 15 183 116]-0.03145 +[ 15 21 116 183]-0.03145 [ 9 9 28 28]-0.03135 [ 24 8 247 32]-0.02975 +[ 8 24 32 247]-0.02975 [ 21 9 183 28]-0.02927 [ 9 21 28 183]-0.02927 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900682507. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144184868696 -1715.473017580976 DIIS + 1 -1.681696616740 -1715.010529329020 DIIS + 2 -2.098246364259 -1715.427079076539 DIIS + 3 -1.921443945312 -1715.250276657592 DIIS + 4 -1.918413823871 -1715.247246536151 DIIS + 5 -1.942361844451 -1715.271194556731 DIIS + 6 -1.943442202202 -1715.272274914483 DIIS + 7 -1.942565237142 -1715.271397949422 DIIS + 8 -1.943380845427 -1715.272213557707 DIIS + 9 -1.943537785188 -1715.272370497468 DIIS + 10 -1.943277988487 -1715.272110700767 DIIS + 11 -1.943334642523 -1715.272167354803 DIIS + 12 -1.943349055412 -1715.272181767692 DIIS + 13 -1.943299354782 -1715.272132067063 DIIS + 14 -1.943349477040 -1715.272182189320 DIIS + 15 -1.943337092581 -1715.272169804861 DIIS + 16 -1.943323928232 -1715.272156640512 DIIS + 17 -1.943335625194 -1715.272168337474 DIIS + 18 -1.943335178064 -1715.272167890344 DIIS + 19 -1.943333789116 -1715.272166501396 DIIS + 20 -1.943335059441 -1715.272167771721 DIIS + 21 -1.943334475120 -1715.272167187400 DIIS + 22 -1.943333972735 -1715.272166685015 DIIS + 23 -1.943334702548 -1715.272167414828 DIIS + 24 -1.943334221004 -1715.272166933284 DIIS + 25 -1.943334108424 -1715.272166820705 DIIS + 26 -1.943334277875 -1715.272166990155 DIIS + 27 -1.943334268176 -1715.272166980456 DIIS + 28 -1.943334213983 -1715.272166926263 DIIS + 29 -1.943334312839 -1715.272167025119 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272167025119 + E(CCSD + T(CCSD)) = -1715.446579662392 + E(CCSD(T)) = -1715.409704681258 + @CHECKOUT-I, Total execution time (CPU/WALL): 154619.96/ 5056.01 seconds. +--executable xvcc finished with status 0 in 5056.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99244566E-01. + Largest element of DIIS residual : -0.99244566E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10673676E+00. + Largest element of DIIS residual : -0.11534074E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19440362E-01. + Largest element of DIIS residual : 0.11547878E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81623707E-02. + Largest element of DIIS residual : 0.51459278E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80641885E-02. + Largest element of DIIS residual : 0.64665896E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49846177E-02. + Largest element of DIIS residual : 0.33321550E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45563214E-02. + Largest element of DIIS residual : 0.26833698E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23798215E-02. + Largest element of DIIS residual : 0.12913103E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15213507E-02. + Largest element of DIIS residual : 0.65575242E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66372747E-03. + Largest element of DIIS residual : -0.28191533E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31398689E-03. + Largest element of DIIS residual : -0.21610398E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17416165E-03. + Largest element of DIIS residual : -0.15104705E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11801172E-03. + Largest element of DIIS residual : -0.10711347E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85628658E-04. + Largest element of DIIS residual : 0.72459261E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56189216E-04. + Largest element of DIIS residual : 0.60759689E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63068583E-04. + Largest element of DIIS residual : 0.64524010E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47239776E-04. + Largest element of DIIS residual : 0.35678430E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47287074E-04. + Largest element of DIIS residual : 0.34223206E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32340771E-04. + Largest element of DIIS residual : 0.18536298E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23095013E-04. + Largest element of DIIS residual : 0.98188454E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12023300E-04. + Largest element of DIIS residual : 0.50906755E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44763586E-05. + Largest element of DIIS residual : 0.27273575E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31427262E-05. + Largest element of DIIS residual : 0.19307103E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15119323E-05. + Largest element of DIIS residual : 0.14775175E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15410531E-05. + Largest element of DIIS residual : 0.11794184E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11016261E-05. + Largest element of DIIS residual : 0.11106840E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10728767E-05. + Largest element of DIIS residual : 0.86716636E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.81870368E-06. + Largest element of DIIS residual : 0.52674326E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56978678E-06. + Largest element of DIIS residual : 0.33944430E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27752176E-06. + Largest element of DIIS residual : 0.10579560E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16641650E-06. + Largest element of DIIS residual : 0.90821873E-07. + Amplitude equations converged in 31 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8203.58/ 398.83 seconds. +--executable xlambda finished with status 0 in 398.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.029 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328832712280018 0.0000000000D+00 + + + calling reload -8873688954941 -8873688955249 -8873688847163 -8873688752299 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000227 + E(SCF)= -1713.328832712280018 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080733612 -7110.5541697483 A1 A1 (1) + 2 2 -31.8799113070 -867.4964893339 A1 A1 (1) + 3 109 -27.3704868391 -744.7888112235 B1 B1 (2) + 4 185 -27.3589764725 -744.4755982234 B2 B2 (3) + 5 3 -27.3472438494 -744.1563373201 A1 A1 (1) + 6 110 -20.6763018278 -562.6307763304 E B1 (2) + 7 4 -20.6763014581 -562.6307662692 E A1 (1) + 8 186 -20.6424147127 -561.7086610479 E B2 (3) + 9 5 -20.6424145976 -561.7086579178 E A1 (1) + 10 111 -11.3931884410 -310.0244188175 E B1 (2) + 11 6 -11.3931872891 -310.0243874724 E A1 (1) + 12 187 -11.3715245316 -309.4349138709 E B2 (3) + 13 7 -11.3715238211 -309.4348945374 E A1 (1) + 14 8 -4.0810873145 -111.0520316041 A1 A1 (1) + 15 112 -2.6752615383 -72.7975674149 B1 B1 (2) + 16 188 -2.6680636627 -72.6017032606 B2 B2 (3) + 17 9 -2.6494894193 -72.0962724030 A1 A1 (1) + 18 10 -1.5224336628 -41.4275260998 A1 A1 (1) + 19 113 -1.5223196869 -41.4244246589 B1 B1 (2) + 20 11 -1.4876639348 -40.4813936991 A1 A1 (1) + 21 189 -1.4875293785 -40.4777322378 B2 B2 (3) + 22 12 -0.8444468276 -22.9785663871 A1 A1 (1) + 23 114 -0.8200890133 -22.3157565627 B1 B1 (2) + 24 13 -0.7964048121 -21.6712766842 A1 A1 (1) + 25 190 -0.7943643989 -21.6157542186 B2 B2 (3) + 26 14 -0.7116015308 -19.3636620839 A1 A1 (1) + 27 261 -0.6665979303 -18.1390518549 A2 A2 (4) + 28 191 -0.6622290721 -18.0201691787 B2 B2 (3) + 29 115 -0.6591856323 -17.9373529710 B1 B1 (2) + 30 15 -0.6502577743 -17.6944136057 A1 A1 (1) + 31 116 -0.6484411489 -17.6449807143 B1 B1 (2) + 32 192 -0.6288914466 -17.1130062698 B2 B2 (3) + 33 16 -0.6282060782 -17.0943564479 A1 A1 (1) + 34 262 -0.6195371756 -16.8584636145 A2 A2 (4) + 35 193 -0.6101925265 -16.6041827851 B2 B2 (3) + 36 17 -0.5987840107 -16.2937412900 A1 A1 (1) + 37 117 -0.5971810050 -16.2501212849 B1 B1 (2) + 38 118 -0.4305537374 -11.7159628231 B1 B1 (2) + 39 263 -0.4265231634 -11.6062853274 A2 A2 (4) + 40 18 -0.3524687539 -9.5911623993 A1 A1 (1) + 41 194 -0.3339627552 -9.0875885733 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082115354 0.2234472370 A1 A1 (1) + 43 20 0.0774701003 2.1080686023 A1 A1 (1) + 44 195 0.1017590400 2.7690042511 B2 B2 (3) + 45 119 0.1027849380 2.7969203567 B1 B1 (2) + 46 264 0.1178161760 3.2059411357 A2 A2 (4) + 47 21 0.1210147469 3.2929786746 A1 A1 (1) + 48 120 0.1288284987 3.5056016715 B1 B1 (2) + 49 196 0.1317675428 3.5855771260 B2 B2 (3) + 50 22 0.1576472454 4.2897996354 A1 A1 (1) + 51 121 0.1745969734 4.7510251847 B1 B1 (2) + 52 197 0.1790015143 4.8708788358 B2 B2 (3) + 53 265 0.2251662379 6.1270848275 A2 A2 (4) + 54 23 0.2614292158 7.1138506234 A1 A1 (1) + 55 24 0.2737718415 7.4497105445 A1 A1 (1) + 56 198 0.2842505381 7.7348503732 B2 B2 (3) + 57 25 0.3533190045 9.6142988946 A1 A1 (1) + 58 26 0.3884250651 10.5695833696 A1 A1 (1) + 59 122 0.3937928454 10.7156480953 B1 B1 (2) + 60 199 0.4218287957 11.4785450901 B2 B2 (3) + 61 266 0.4225700859 11.4987166204 A2 A2 (4) + 62 123 0.4267410465 11.6122142302 B1 B1 (2) + 63 27 0.4294380396 11.6856031415 A1 A1 (1) + 64 124 0.4556843128 12.3998005459 B1 B1 (2) + 65 28 0.4688436172 12.7578834221 A1 A1 (1) + 66 267 0.4706794428 12.8078387765 A2 A2 (4) + 67 200 0.4817444618 13.1089332499 B2 B2 (3) + 68 29 0.5158186120 14.0361380169 A1 A1 (1) + 69 201 0.5306172770 14.4388301644 B2 B2 (3) + 70 125 0.5457868220 14.8516144687 B1 B1 (2) + 71 30 0.5695537395 15.4983451725 A1 A1 (1) + 72 126 0.5791507610 15.7594934044 B1 B1 (2) + 73 31 0.6018012225 16.3758437959 A1 A1 (1) + 74 268 0.6157068178 16.7542342804 A2 A2 (4) + 75 32 0.6581578734 17.9093862298 A1 A1 (1) + 76 202 0.6600186889 17.9600215944 B2 B2 (3) + 77 203 0.6919852027 18.8298746577 B2 B2 (3) + 78 127 0.7196769733 19.5834060436 B1 B1 (2) + 79 33 0.7210771138 19.6215058035 A1 A1 (1) + 80 128 0.7482203433 20.3601106299 B1 B1 (2) + 81 204 0.7718619948 21.0034326737 B2 B2 (3) + 82 34 0.7722768424 21.0147212498 A1 A1 (1) + 83 35 0.7899827763 21.4965242046 A1 A1 (1) + 84 205 0.8231973311 22.4003381908 B2 B2 (3) + 85 129 0.8330177518 22.6675654235 B1 B1 (2) + 86 269 0.8414595242 22.8972777290 A2 A2 (4) + 87 36 0.8470766457 23.0501273747 A1 A1 (1) + 88 270 0.8709464146 23.6996568083 A2 A2 (4) + 89 206 0.8848555743 24.0781442864 B2 B2 (3) + 90 130 0.8864118106 24.1204916285 B1 B1 (2) + 91 271 0.8891745126 24.1956685721 A2 A2 (4) + 92 37 0.8923316192 24.2815778103 A1 A1 (1) + 93 38 0.8993719845 24.4731558883 A1 A1 (1) + 94 207 0.9102219374 24.7683981172 B2 B2 (3) + 95 131 0.9405141312 25.5926906186 B1 B1 (2) + 96 208 0.9475750673 25.7848284576 B2 B2 (3) + 97 39 0.9754883655 26.5443879150 A1 A1 (1) + 98 132 0.9771352343 26.5892014929 B1 B1 (2) + 99 272 1.0076721314 27.4201527098 A2 A2 (4) + 100 133 1.0828414846 29.4656147979 B1 B1 (2) + 101 209 1.0961527670 29.8278332086 B2 B2 (3) + 102 40 1.0965925738 29.8398009595 A1 A1 (1) + 103 41 1.1185814747 30.4381493724 A1 A1 (1) + 104 273 1.1385555306 30.9816710663 A2 A2 (4) + 105 42 1.1570940685 31.4861303269 A1 A1 (1) + 106 210 1.1757616173 31.9941001564 B2 B2 (3) + 107 134 1.1965965282 32.5610469049 B1 B1 (2) + 108 211 1.2751243805 34.6978984002 B2 B2 (3) + 109 135 1.2821743188 34.8897369757 B1 B1 (2) + 110 43 1.3027098812 35.4485380364 A1 A1 (1) + 111 44 1.3455256235 36.6136136165 A1 A1 (1) + 112 212 1.4376853075 39.1214061105 B2 B2 (3) + 113 45 1.4531206018 39.5414218232 A1 A1 (1) + 114 274 1.4645455607 39.8523107589 A2 A2 (4) + 115 136 1.4823233608 40.3360692934 B1 B1 (2) + 116 46 1.5073888337 41.0181354858 A1 A1 (1) + 117 213 1.5076499129 41.0252398142 B2 B2 (3) + 118 137 1.5183572320 41.3166007786 B1 B1 (2) + 119 47 1.6679977586 45.3885265193 A1 A1 (1) + 120 138 1.7007439897 46.2795967677 B1 B1 (2) + 121 275 1.7555338295 47.7705041056 A2 A2 (4) + 122 214 1.7647682445 48.0217853127 B2 B2 (3) + 123 48 1.7983376134 48.9352542819 A1 A1 (1) + 124 276 1.8121495023 49.3110948839 A2 A2 (4) + 125 139 1.8166740399 49.4342138119 B1 B1 (2) + 126 49 1.8391327903 50.0453474816 A1 A1 (1) + 127 140 1.8611990649 50.6458013390 B1 B1 (2) + 128 277 1.8693269805 50.8669731662 A2 A2 (4) + 129 215 1.8722088015 50.9453915014 B2 B2 (3) + 130 216 1.9068643119 51.8884158826 B2 B2 (3) + 131 50 1.9167287060 52.1568396925 A1 A1 (1) + 132 51 2.0173915890 54.8960159966 A1 A1 (1) + 133 217 2.1575821665 58.7107955485 B2 B2 (3) + 134 141 2.1924243352 59.6588991597 B1 B1 (2) + 135 52 2.1988188116 59.8329017099 A1 A1 (1) + 136 218 2.2336188657 60.7798593242 B2 B2 (3) + 137 278 2.2625968641 61.5683907482 A2 A2 (4) + 138 142 2.2707049250 61.7890223031 B1 B1 (2) + 139 53 2.2798231737 62.0371424632 A1 A1 (1) + 140 279 2.3038378307 62.6906145026 A2 A2 (4) + 141 143 2.3260334354 63.2945876128 B1 B1 (2) + 142 54 2.3323781891 63.4672371384 A1 A1 (1) + 143 219 2.3376263604 63.6100471377 B2 B2 (3) + 144 144 2.3743203498 64.6085413518 B1 B1 (2) + 145 280 2.3961297781 65.2020060683 A2 A2 (4) + 146 55 2.3992648049 65.2873144844 A1 A1 (1) + 147 220 2.4007383827 65.3274125754 B2 B2 (3) + 148 56 2.4394122350 66.3797815969 A1 A1 (1) + 149 221 2.4667215657 67.1229062652 B2 B2 (3) + 150 145 2.4731014952 67.2965129729 B1 B1 (2) + 151 57 2.4966429757 67.9371092248 A1 A1 (1) + 152 281 2.5011807994 68.0605896842 A2 A2 (4) + 153 146 2.5094795936 68.2864113572 B1 B1 (2) + 154 58 2.5287347137 68.8103698102 A1 A1 (1) + 155 222 2.5292598571 68.8246596895 B2 B2 (3) + 156 59 2.6586176073 72.3446630272 A1 A1 (1) + 157 147 2.6758944777 72.8147905696 B1 B1 (2) + 158 282 2.7199530689 74.0136857891 A2 A2 (4) + 159 60 2.7414201507 74.5978347807 A1 A1 (1) + 160 223 2.7823516237 75.7116367865 B2 B2 (3) + 161 148 2.7932141792 76.0072219498 B1 B1 (2) + 162 61 2.8239144164 76.8426178732 A1 A1 (1) + 163 224 2.8290967639 76.9836367168 B2 B2 (3) + 164 283 2.8812406290 78.4025434223 A2 A2 (4) + 165 225 2.8847238865 78.4973276796 B2 B2 (3) + 166 62 2.8999373478 78.9113070083 A1 A1 (1) + 167 149 2.9109645425 79.2113722292 B1 B1 (2) + 168 63 2.9177836837 79.3969304964 A1 A1 (1) + 169 226 2.9298467090 79.7251821024 B2 B2 (3) + 170 284 2.9354752275 79.8783418775 A2 A2 (4) + 171 150 2.9425996602 80.0722075451 B1 B1 (2) + 172 227 3.0053842197 81.7806622660 B2 B2 (3) + 173 228 3.0943190759 84.2007027349 B2 B2 (3) + 174 64 3.1257845239 85.0569211057 A1 A1 (1) + 175 285 3.1299437849 85.1701003500 A2 A2 (4) + 176 151 3.1345698579 85.2959821985 B1 B1 (2) + 177 152 3.1379985298 85.3892811027 B1 B1 (2) + 178 65 3.1545885327 85.8407180329 A1 A1 (1) + 179 229 3.1720178210 86.3149930781 B2 B2 (3) + 180 153 3.1960912466 86.9700642934 B1 B1 (2) + 181 286 3.1974326116 87.0065646895 A2 A2 (4) + 182 66 3.2223745204 87.6852685319 A1 A1 (1) + 183 230 3.2503483942 88.4464763384 B2 B2 (3) + 184 154 3.2798701574 89.2498043559 B1 B1 (2) + 185 287 3.2816278486 89.2976335656 A2 A2 (4) + 186 67 3.2984248727 89.7547038261 A1 A1 (1) + 187 288 3.3254105285 90.4890208541 A2 A2 (4) + 188 68 3.3351584327 90.7542748114 A1 A1 (1) + 189 155 3.3574828650 91.3617534977 B1 B1 (2) + 190 156 3.3684742365 91.6608439231 B1 B1 (2) + 191 231 3.3689445871 91.6736428124 B2 B2 (3) + 192 289 3.3720798086 91.7589565271 A2 A2 (4) + 193 69 3.3782204716 91.9260524624 A1 A1 (1) + 194 70 3.4442983838 93.7241238664 A1 A1 (1) + 195 232 3.4548311949 94.0107362259 B2 B2 (3) + 196 290 3.5153257939 95.6568779536 A2 A2 (4) + 197 71 3.5515906456 96.6436947368 A1 A1 (1) + 198 157 3.5621090428 96.9299148770 B1 B1 (2) + 199 233 3.6107720462 98.2541025195 B2 B2 (3) + 200 72 3.6137435115 98.3349601999 A1 A1 (1) + 201 158 3.7364978901 101.6752766610 B1 B1 (2) + 202 234 3.7498561978 102.0387746926 B2 B2 (3) + 203 73 3.7945335544 103.2545073732 A1 A1 (1) + 204 159 3.8420612378 104.5478013885 B1 B1 (2) + 205 291 3.8785064072 105.5395248654 A2 A2 (4) + 206 235 3.8915075695 105.8933044779 B2 B2 (3) + 207 74 3.8988404328 106.0928418324 A1 A1 (1) + 208 160 3.9568546837 107.6714898560 B1 B1 (2) + 209 75 3.9812099737 108.3342309906 A1 A1 (1) + 210 76 4.0566126884 110.3860431699 A1 A1 (1) + 211 236 4.0756689871 110.9045914183 B2 B2 (3) + 212 237 4.0883097166 111.2485631566 B2 B2 (3) + 213 292 4.1050549253 111.7042234502 A2 A2 (4) + 214 161 4.1081905796 111.7895489422 B1 B1 (2) + 215 77 4.1157326496 111.9947791005 A1 A1 (1) + 216 162 4.5739609019 124.4638037574 B1 B1 (2) + 217 78 4.6216352676 125.7610892004 A1 A1 (1) + 218 238 4.6324112935 126.0543197736 B2 B2 (3) + 219 79 4.6368934280 126.1762848551 A1 A1 (1) + 220 293 4.6488166690 126.5007327376 A2 A2 (4) + 221 163 4.6708437034 127.1001188157 B1 B1 (2) + 222 239 4.6735402630 127.1734959321 B2 B2 (3) + 223 294 4.6826675979 127.4218633411 A2 A2 (4) + 224 80 4.8486052879 131.9372574456 A1 A1 (1) + 225 164 4.8770895188 132.7123527710 B1 B1 (2) + 226 81 4.9264792429 134.0563154900 A1 A1 (1) + 227 240 4.9713501527 135.2773150216 B2 B2 (3) + 228 82 5.0446912888 137.2730287947 A1 A1 (1) + 229 241 5.1004772700 138.7910425172 B2 B2 (3) + 230 83 5.1562093549 140.3075896470 A1 A1 (1) + 231 165 5.3433151624 145.3989975115 B1 B1 (2) + 232 166 5.5013022866 149.6980457208 B1 B1 (2) + 233 295 5.5094657900 149.9201859412 A2 A2 (4) + 234 242 5.5096458210 149.9250848341 B2 B2 (3) + 235 84 5.5102674186 149.9419993644 A1 A1 (1) + 236 167 5.5150540725 150.0722508385 B1 B1 (2) + 237 243 5.5382467923 150.7033568288 B2 B2 (3) + 238 85 5.5386687071 150.7148377141 A1 A1 (1) + 239 296 5.5389182565 150.7216282989 A2 A2 (4) + 240 168 5.5463596391 150.9241186125 B1 B1 (2) + 241 86 5.6625410829 154.0855764259 A1 A1 (1) + 242 297 5.7682114358 156.9610129117 A2 A2 (4) + 243 244 5.8565583822 159.3650555430 B2 B2 (3) + 244 169 5.9039526028 160.6547178515 B1 B1 (2) + 245 298 5.9075343900 160.7521832359 A2 A2 (4) + 246 87 5.9204460426 161.1035271636 A1 A1 (1) + 247 299 5.9277972154 161.3035627464 A2 A2 (4) + 248 245 5.9325502261 161.4328987425 B2 B2 (3) + 249 88 5.9395097139 161.6222760318 A1 A1 (1) + 250 170 5.9438957732 161.7416267737 B1 B1 (2) + 251 246 6.0432736118 164.4458352422 B2 B2 (3) + 252 89 6.3643020900 173.1814642449 A1 A1 (1) + 253 300 6.7328321427 183.2096768038 A2 A2 (4) + 254 90 6.7421620997 183.4635578412 A1 A1 (1) + 255 171 6.7424845644 183.4723325493 B1 B1 (2) + 256 247 6.7443976245 183.5243895634 B2 B2 (3) + 257 301 6.7455812978 183.5565989509 A2 A2 (4) + 258 172 6.7614772020 183.9891484944 B1 B1 (2) + 259 302 6.7695360142 184.2084399214 A2 A2 (4) + 260 173 6.7729122607 184.3003122592 B1 B1 (2) + 261 248 6.7789669003 184.4650673800 B2 B2 (3) + 262 91 6.7822516403 184.5544496984 A1 A1 (1) + 263 92 6.8064359323 185.2125377417 A1 A1 (1) + 264 249 6.8150199055 185.4461195259 B2 B2 (3) + 265 93 6.8318234624 185.9033675576 A1 A1 (1) + 266 174 6.8346591957 185.9805317816 B1 B1 (2) + 267 250 6.8739718750 187.0502841715 B2 B2 (3) + 268 94 6.9601796526 189.3961170606 A1 A1 (1) + 269 175 6.9638767930 189.4967213649 B1 B1 (2) + 270 303 6.9945084159 190.3302501995 A2 A2 (4) + 271 251 7.0153058162 190.8961762325 B2 B2 (3) + 272 95 7.0804879613 192.6698725744 A1 A1 (1) + 273 96 7.2620728735 197.6110492389 A1 A1 (1) + 274 176 7.2674566615 197.7575495598 B1 B1 (2) + 275 304 7.2701011745 197.8295104174 A2 A2 (4) + 276 252 7.2726098567 197.8977751280 B2 B2 (3) + 277 305 7.3004825857 198.6562306442 A2 A2 (4) + 278 177 7.3008427990 198.6660325479 B1 B1 (2) + 279 97 7.3017772085 198.6914591218 A1 A1 (1) + 280 253 7.3132730684 199.0042773734 B2 B2 (3) + 281 98 7.4632540904 203.0854684664 A1 A1 (1) + 282 178 7.4943381010 203.9313073943 B1 B1 (2) + 283 254 7.5119093571 204.4094455834 B2 B2 (3) + 284 99 7.5360751901 205.0670313280 A1 A1 (1) + 285 100 7.9813126894 217.1825596275 A1 A1 (1) + 286 101 8.0308467080 218.5304487988 A1 A1 (1) + 287 255 8.0587738313 219.2903844564 B2 B2 (3) + 288 179 8.2482408621 224.4460444735 B1 B1 (2) + 289 256 9.0161145725 245.3409504116 B2 B2 (3) + 290 306 9.0193844430 245.4299281092 A2 A2 (4) + 291 102 9.0264458456 245.6220786445 A1 A1 (1) + 292 180 9.0799451065 247.0778675442 B1 B1 (2) + 293 181 9.1634645068 249.3505459662 B1 B1 (2) + 294 307 9.1645204201 249.3792788278 A2 A2 (4) + 295 103 9.2000819192 250.3469564155 A1 A1 (1) + 296 257 9.2922596505 252.8552400016 B2 B2 (3) + 297 104 9.4433797921 256.9674281160 A1 A1 (1) + 298 182 9.6088115964 261.4690563670 B1 B1 (2) + 299 308 9.6685117035 263.0935788707 A2 A2 (4) + 300 105 9.7683022455 265.8090175706 A1 A1 (1) + 301 258 9.8024986279 266.7395484425 B2 B2 (3) + 302 259 10.0614736092 273.7866159482 B2 B2 (3) + 303 106 10.1803820440 277.0222789574 A1 A1 (1) + 304 183 10.2829525771 279.8133650606 B1 B1 (2) + 305 107 14.5388072389 395.6210579575 A1 A1 (1) + 306 108 14.6030987615 397.3705192262 A1 A1 (1) + 307 260 14.6417816358 398.4231337519 B2 B2 (3) + 308 184 14.9884142211 407.8554859287 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.35/ 3.14 seconds. +--executable xvscf finished with status 0 in 3.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934917 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974850 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489383 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602591 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080734 1 155 2.2707049 2 + 2 -31.8799113 1 156 2.3260334 2 + 3 -27.3472438 1 157 2.3743203 2 + 4 -20.6763015 1 158 2.4731015 2 + 5 -20.6424146 1 159 2.5094796 2 + 6 -11.3931873 1 160 2.6758945 2 + 7 -11.3715238 1 161 2.7932142 2 + 8 -4.0810873 1 162 2.9109645 2 + 9 -2.6494894 1 163 2.9425997 2 + 10 -1.5224337 1 164 3.1345699 2 + 11 -1.4876639 1 165 3.1379985 2 + 12 -0.8444468 1 166 3.1960912 2 + 13 -0.7964048 1 167 3.2798702 2 + 14 -0.7116015 1 168 3.3574829 2 + 15 -0.6502578 1 169 3.3684742 2 + 16 -0.6282061 1 170 3.5621090 2 + 17 -0.5987840 1 171 3.7364979 2 + 18 -0.3524688 1 172 3.8420612 2 + 19 -27.3704868 2 173 3.9568547 2 + 20 -20.6763018 2 174 4.1081906 2 + 21 -11.3931884 2 175 4.5739609 2 + 22 -2.6752615 2 176 4.6708437 2 + 23 -1.5223197 2 177 4.8770895 2 + 24 -0.8200890 2 178 5.3433152 2 + 25 -0.6591856 2 179 5.5013023 2 + 26 -0.6484411 2 180 5.5150541 2 + 27 -0.5971810 2 181 5.5463596 2 + 28 -0.4305537 2 182 5.9039526 2 + 29 -27.3589765 3 183 5.9438958 2 + 30 -20.6424147 3 184 6.7424846 2 + 31 -11.3715245 3 185 6.7614772 2 + 32 -2.6680637 3 186 6.7729123 2 + 33 -1.4875294 3 187 6.8346592 2 + 34 -0.7943644 3 188 6.9638768 2 + 35 -0.6622291 3 189 7.2674567 2 + 36 -0.6288914 3 190 7.3008428 2 + 37 -0.6101925 3 191 7.4943381 2 + 38 -0.3339628 3 192 8.2482409 2 + 39 -0.6665979 4 193 9.0799451 2 + 40 -0.6195372 4 194 9.1634645 2 + 41 -0.4265232 4 195 9.6088116 2 + 42 0.0082115 1 196 10.2829526 2 + 43 0.0774701 1 197 14.9884142 2 + 44 0.1210147 1 198 0.1017590 3 + 45 0.1576472 1 199 0.1317675 3 + 46 0.2614292 1 200 0.1790015 3 + 47 0.2737718 1 201 0.2842505 3 + 48 0.3533190 1 202 0.4218288 3 + 49 0.3884251 1 203 0.4817445 3 + 50 0.4294380 1 204 0.5306173 3 + 51 0.4688436 1 205 0.6600187 3 + 52 0.5158186 1 206 0.6919852 3 + 53 0.5695537 1 207 0.7718620 3 + 54 0.6018012 1 208 0.8231973 3 + 55 0.6581579 1 209 0.8848556 3 + 56 0.7210771 1 210 0.9102219 3 + 57 0.7722768 1 211 0.9475751 3 + 58 0.7899828 1 212 1.0961528 3 + 59 0.8470766 1 213 1.1757616 3 + 60 0.8923316 1 214 1.2751244 3 + 61 0.8993720 1 215 1.4376853 3 + 62 0.9754884 1 216 1.5076499 3 + 63 1.0965926 1 217 1.7647682 3 + 64 1.1185815 1 218 1.8722088 3 + 65 1.1570941 1 219 1.9068643 3 + 66 1.3027099 1 220 2.1575822 3 + 67 1.3455256 1 221 2.2336189 3 + 68 1.4531206 1 222 2.3376264 3 + 69 1.5073888 1 223 2.4007384 3 + 70 1.6679978 1 224 2.4667216 3 + 71 1.7983376 1 225 2.5292599 3 + 72 1.8391328 1 226 2.7823516 3 + 73 1.9167287 1 227 2.8290968 3 + 74 2.0173916 1 228 2.8847239 3 + 75 2.1988188 1 229 2.9298467 3 + 76 2.2798232 1 230 3.0053842 3 + 77 2.3323782 1 231 3.0943191 3 + 78 2.3992648 1 232 3.1720178 3 + 79 2.4394122 1 233 3.2503484 3 + 80 2.4966430 1 234 3.3689446 3 + 81 2.5287347 1 235 3.4548312 3 + 82 2.6586176 1 236 3.6107720 3 + 83 2.7414202 1 237 3.7498562 3 + 84 2.8239144 1 238 3.8915076 3 + 85 2.8999373 1 239 4.0756690 3 + 86 2.9177837 1 240 4.0883097 3 + 87 3.1257845 1 241 4.6324113 3 + 88 3.1545885 1 242 4.6735403 3 + 89 3.2223745 1 243 4.9713502 3 + 90 3.2984249 1 244 5.1004773 3 + 91 3.3351584 1 245 5.5096458 3 + 92 3.3782205 1 246 5.5382468 3 + 93 3.4442984 1 247 5.8565584 3 + 94 3.5515906 1 248 5.9325502 3 + 95 3.6137435 1 249 6.0432736 3 + 96 3.7945336 1 250 6.7443976 3 + 97 3.8988404 1 251 6.7789669 3 + 98 3.9812100 1 252 6.8150199 3 + 99 4.0566127 1 253 6.8739719 3 + 100 4.1157326 1 254 7.0153058 3 + 101 4.6216353 1 255 7.2726099 3 + 102 4.6368934 1 256 7.3132731 3 + 103 4.8486053 1 257 7.5119094 3 + 104 4.9264792 1 258 8.0587738 3 + 105 5.0446913 1 259 9.0161146 3 + 106 5.1562094 1 260 9.2922597 3 + 107 5.5102674 1 261 9.8024986 3 + 108 5.5386687 1 262 10.0614736 3 + 109 5.6625411 1 263 14.6417816 3 + 110 5.9204460 1 264 0.1178162 4 + 111 5.9395097 1 265 0.2251662 4 + 112 6.3643021 1 266 0.4225701 4 + 113 6.7421621 1 267 0.4706794 4 + 114 6.7822516 1 268 0.6157068 4 + 115 6.8064359 1 269 0.8414595 4 + 116 6.8318235 1 270 0.8709464 4 + 117 6.9601797 1 271 0.8891745 4 + 118 7.0804880 1 272 1.0076721 4 + 119 7.2620729 1 273 1.1385555 4 + 120 7.3017772 1 274 1.4645456 4 + 121 7.4632541 1 275 1.7555338 4 + 122 7.5360752 1 276 1.8121495 4 + 123 7.9813127 1 277 1.8693270 4 + 124 8.0308467 1 278 2.2625969 4 + 125 9.0264458 1 279 2.3038378 4 + 126 9.2000819 1 280 2.3961298 4 + 127 9.4433798 1 281 2.5011808 4 + 128 9.7683022 1 282 2.7199531 4 + 129 10.1803820 1 283 2.8812406 4 + 130 14.5388072 1 284 2.9354752 4 + 131 14.6030988 1 285 3.1299438 4 + 132 0.1027849 2 286 3.1974326 4 + 133 0.1288285 2 287 3.2816278 4 + 134 0.1745970 2 288 3.3254105 4 + 135 0.3937928 2 289 3.3720798 4 + 136 0.4267410 2 290 3.5153258 4 + 137 0.4556843 2 291 3.8785064 4 + 138 0.5457868 2 292 4.1050549 4 + 139 0.5791508 2 293 4.6488167 4 + 140 0.7196770 2 294 4.6826676 4 + 141 0.7482203 2 295 5.5094658 4 + 142 0.8330178 2 296 5.5389183 4 + 143 0.8864118 2 297 5.7682114 4 + 144 0.9405141 2 298 5.9075344 4 + 145 0.9771352 2 299 5.9277972 4 + 146 1.0828415 2 300 6.7328321 4 + 147 1.1965965 2 301 6.7455813 4 + 148 1.2821743 2 302 6.7695360 4 + 149 1.4823234 2 303 6.9945084 4 + 150 1.5183572 2 304 7.2701012 4 + 151 1.7007440 2 305 7.3004826 4 + 152 1.8166740 2 306 9.0193844 4 + 153 1.8611991 2 307 9.1645204 4 + 154 2.1924243 2 308 9.6685117 4 +------------------------------------------------------------------------ + -261.30807336124820 -31.879911307042054 -27.347243849427841 -20.676301458056926 -20.642414597627830 -11.393187289126613 -11.371523821069887 -4.0810873145132138 -2.6494894193066161 -1.5224336628102049 -1.4876639347596701 -0.84444682761203183 -0.79640481211912983 -0.71160153084695421 -0.65025777431329979 -0.62820607819198970 -0.59878401073734677 -0.35246875391611560 -27.370486839103435 -20.676301827800650 -11.393188441036500 -2.6752615383348619 -1.5223196869478219 -0.82008901328945394 -0.65918563225278615 -0.64844114887404125 -0.59718100495121640 -0.43055373741655206 -27.358976472450934 -20.642414712658010 -11.371524531562752 -2.6680636626739442 -1.4875293785259358 -0.79436439893024913 -0.66222907206824067 -0.62889144657924179 -0.61019252645060651 -0.33396275520681162 -0.66659793029450698 -0.61953717555376941 -0.42652316336755064 8.2115353589581590E-003 7.7470100338030368E-002 0.12101474688580641 0.15764724535789221 0.26142921581079287 0.27377184154722006 0.35331900452297166 0.38842506513702774 0.42943803957842996 0.46884361719433854 0.51581861203295798 0.56955373950116250 0.60180122249470525 0.65815787336128517 0.72107711375953643 0.77227684241309447 0.78998277627485103 0.84707664567551211 0.89233161921019155 0.89937198445920374 0.97548836546890672 1.0965925738081395 1.1185814747089990 1.1570940684672406 1.3027098812031652 1.3455256235320403 1.4531206018442970 1.5073888336684922 1.6679977585889121 1.7983376134377567 1.8391327903437227 1.9167287059919651 2.0173915890123846 2.1988188116118024 2.2798231736785137 2.3323781891382205 2.3992648049058922 2.4394122349858227 2.4966429757050350 2.5287347136552776 2.6586176073368080 2.7414201506836893 2.8239144163898193 2.8999373478498804 2.9177836837365536 3.1257845239024702 3.1545885327121104 3.2223745203586711 3.2984248726634227 3.3351584326789814 3.3782204715998372 3.4442983838293002 3.5515906455834503 3.6137435114696097 3.7945335544081509 3.8988404328026522 3.9812099737115618 4.0566126884213931 4.1157326496109885 4.6216352675556438 4.6368934280300858 4.8486052879479908 4.9264792428750939 5.0446912888177398 5.1562093549048864 5.5102674186111837 5.5386687070857343 5.6625410829321643 5.9204460425786252 5.9395097138582713 6.3643020900169809 6.7421620997476310 6.7822516402596396 6.8064359323122625 6.8318234624402301 6.9601796526314432 7.0804879613155647 7.2620728734749891 7.3017772084976160 7.4632540904341793 7.5360751900609309 7.9813126894359181 8.0308467080281787 9.0264458456203389 9.2000819192262000 9.4433797921491518 9.7683022455445343 10.180382043987615 14.538807238941683 14.603098761462448 0.10278493803707138 0.12882849871939780 0.17459697343928970 0.39379284536027837 0.42674104654862949 0.45568431283428323 0.54578682202286699 0.57915076101664298 0.71967697326208890 0.74822034332612164 0.83301775180799831 0.88641181059836927 0.94051413124987138 0.97713523425385584 1.0828414845655108 1.1965965282341922 1.2821743188424288 1.4823233607970494 1.5183572320167109 1.7007439896521470 1.8166740398776950 1.8611990649096808 2.1924243351658728 2.2707049250226978 2.3260334354336356 2.3743203497638543 2.4731014951951988 2.5094795936483378 2.6758944776604459 2.7932141792457381 2.9109645424793396 2.9425996601530833 3.1345698579387986 3.1379985297868793 3.1960912466301323 3.2798701574252065 3.3574828649732122 3.3684742365248099 3.5621090428284967 3.7364978901083128 3.8420612378150500 3.9568546836923590 4.1081905796165081 4.5739609018696692 4.6708437034353993 4.8770895187552341 5.3433151624158297 5.5013022866312316 5.5150540724971941 5.5463596390514747 5.9039526028478964 5.9438957731807864 6.7424845643553093 6.7614772020153513 6.7729122606531149 6.8346591956662648 6.9638767930087058 7.2674566615317602 7.3008427990417504 7.4943381009557308 8.2482408620768641 9.0799451065114720 9.1634645067761209 9.6088115963614609 10.282952577139465 14.988414221112876 0.10175903997236334 0.13176754276926514 0.17900151433727995 0.28425053807468753 0.42182879574382631 0.48174446176296948 0.53061727704912853 0.66001868888467574 0.69198520269765340 0.77186199484972828 0.82319733111273097 0.88485557431900819 0.91022193738150803 0.94757506733902808 1.0961527670283475 1.1757616173392189 1.2751243804895804 1.4376853074847711 1.5076499129481178 1.7647682444804060 1.8722088014588925 1.9068643118882949 2.1575821664600614 2.2336188657043192 2.3376263603581440 2.4007383827227105 2.4667215656941446 2.5292598570907598 2.7823516237143844 2.8290967638501225 2.8847238865336493 2.9298467090224216 3.0053842196781888 3.0943190758518218 3.1720178209714467 3.2503483942090385 3.3689445870791661 3.4548311948710855 3.6107720462117459 3.7498561977794083 3.8915075695088617 4.0756689870585197 4.0883097166084692 4.6324112934876629 4.6735402630104419 4.9713501527299417 5.1004772700089216 5.5096458210258952 5.5382467922883594 5.8565583822173988 5.9325502261136869 6.0432736118160282 6.7443976245387578 6.7789669002993787 6.8150199054513303 6.8739718750007075 7.0153058161861352 7.2726098566545474 7.3132730684103731 7.5119093571478048 8.0587738312626094 9.0161145725371590 9.2922596504827890 9.8024986279289550 10.061473609173197 14.641781635838719 0.11781617599486929 0.22516623787187479 0.42257008588412498 0.47067944279818474 0.61570681777257485 0.84145952421653114 0.87094641459292188 0.88917451261023350 1.0076721314281425 1.1385555306333057 1.4645455606988531 1.7555338294769471 1.8121495022504761 1.8693269804942652 2.2625968640825111 2.3038378307008509 2.3961297781085600 2.5011807993646022 2.7199530689446068 2.8812406289598407 2.9354752275293889 3.1299437848500502 3.1974326115833276 3.2816278486434904 3.3254105285235380 3.3720798085950290 3.5153257938947955 3.8785064071916660 4.1050549252914941 4.6488166690430965 4.6826675978962227 5.5094657900129906 5.5389182565018373 5.7682114357952612 5.9075343900355906 5.9277972154239640 6.7328321427358109 6.7455812978226160 6.7695360141587271 6.9945084158952735 7.2701011745478628 7.3004825856869173 9.0193844429537613 9.1645204200747497 9.6685117034771881 + @CHECKOUT-I, Total execution time (CPU/WALL): 668.96/ 136.53 seconds. +--executable xvtran finished with status 0 in 136.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.59/ 34.47 seconds. +--executable xintprc finished with status 0 in 34.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.58/ 6.64 seconds. +--executable xfillfc finished with status 0 in 6.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98030 1.98021 1.98016 1.96121 1.96114 1.96050 + 1.96024 1.95067 1.93842 1.93815 1.93791 1.93761 1.93697 1.93431 + 1.93151 1.93137 1.93102 1.92832 1.91599 1.89694 1.88744 1.88279 + 1.87751 0.12835 0.11538 0.11270 0.10242 0.08078 0.07711 0.07316 + 0.07037 0.06317 0.02749 0.02644 0.02600 0.02569 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01467 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00753 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00629 0.00622 0.00586 0.00553 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00293 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1119.20/ 170.34 seconds. +--executable xdens finished with status 0 in 170.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.44/ 58.70 seconds. +--executable xanti finished with status 0 in 58.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 874.55/ 28.78 seconds. +--executable xbcktrn finished with status 0 in 28.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2928156882 + C #2 y -2.0450779044 + C #2 z 1.4078292378 + C #3 x 2.7021343202 + C #3 z -0.0741358111 + O #4 y 2.6484426767 + O #4 z -1.7017511645 + O #5 x -3.3165263451 + O #5 z 0.0752420496 + + + FE#1 0.0000000000 0.0000000000 0.2928156882 + C #2 1 0.0000000000 -1.0225389522 0.7039146189 + C #2 2 0.0000000000 1.0225389522 0.7039146189 + C #3 1 1.3510671601 0.0000000000 -0.0370679055 + C #3 2 -1.3510671601 0.0000000000 -0.0370679055 + O #4 1 0.0000000000 1.3242213383 -0.8508755822 + O #4 2 0.0000000000 -1.3242213383 -0.8508755822 + O #5 1 -1.6582631726 0.0000000000 0.0376210248 + O #5 2 1.6582631726 0.0000000000 0.0376210248 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2138433143 + C #2 y -22.5787403533 + C #2 z -1.2296176416 + C #3 x 12.0844358201 + C #3 z -6.3403425001 + O #4 y -93.9581138548 + O #4 z 53.8149321139 + O #5 x 109.4750810216 + O #5 z -7.0311286579 + + + FE#1 0.0000000000 0.0000000000 -39.2138433143 + C #2 1 0.0000000000 -11.2893701766 -0.6148088208 + C #2 2 0.0000000000 11.2893701766 -0.6148088208 + C #3 1 6.0422179100 0.0000000000 -3.1701712501 + C #3 2 -6.0422179100 0.0000000000 -3.1701712501 + O #4 1 0.0000000000 -46.9790569274 26.9074660569 + O #4 2 0.0000000000 46.9790569274 26.9074660569 + O #5 1 54.7375405108 0.0000000000 -3.5155643290 + O #5 2 -54.7375405108 0.0000000000 -3.5155643290 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2227973463 + C #2 y -0.7376507472 + C #2 z 0.5294284836 + C #3 x 0.9972333817 + C #3 z -0.0363761210 + O #4 y 1.1574220354 + O #4 z -0.7479498850 + O #5 x -1.4858940464 + O #5 z 0.0321001761 + + + FE#1 0.0000000000 0.0000000000 0.2227973463 + C #2 1 0.0000000000 -0.3688253736 0.2647142418 + C #2 2 0.0000000000 0.3688253736 0.2647142418 + C #3 1 0.4986166909 0.0000000000 -0.0181880605 + C #3 2 -0.4986166909 0.0000000000 -0.0181880605 + O #4 1 0.0000000000 0.5787110177 -0.3739749425 + O #4 2 0.0000000000 -0.5787110177 -0.3739749425 + O #5 1 -0.7429470232 0.0000000000 0.0160500880 + O #5 2 0.7429470232 0.0000000000 0.0160500880 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01449041 -5.12032479 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.75 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.4924187650 + C #2 y 8.1260019164 + C #2 z 2.9763883433 + C #3 x -0.6949584386 + C #3 z 2.3179705279 + O #4 y 52.6573333747 + O #4 z -30.5184512627 + O #5 x -62.1919700000 + O #5 z 3.7316736265 + + + FE#1 0.0000000000 0.0000000000 21.4924187650 + C #2 1 0.0000000000 4.0630009582 1.4881941716 + C #2 2 0.0000000000 -4.0630009582 1.4881941716 + C #3 1 -0.3474792193 0.0000000000 1.1589852640 + C #3 2 0.3474792193 0.0000000000 1.1589852640 + O #4 1 0.0000000000 26.3286666874 -15.2592256314 + O #4 2 0.0000000000 -26.3286666874 -15.2592256314 + O #5 1 -31.0959850000 0.0000000000 1.8658368133 + O #5 2 31.0959850000 0.0000000000 1.8658368133 + + + Evaluation of 2e integral derivatives required 8079.28 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000019000 + C #2 y 0.0001481655 + C #2 z -0.0000814841 + C #3 x -0.0003695500 + C #3 z 0.0000007178 + O #4 y -0.0001306471 + O #4 z 0.0000827513 + O #5 x 0.0003610922 + O #5 z -0.0000038850 + + + FE#1 0.0000000000 0.0000000000 0.0000019000 + C #2 1 0.0000000000 0.0000740828 -0.0000407420 + C #2 2 0.0000000000 -0.0000740828 -0.0000407420 + C #3 1 -0.0001847750 0.0000000000 0.0000003589 + C #3 2 0.0001847750 0.0000000000 0.0000003589 + O #4 1 0.0000000000 -0.0000653235 0.0000413756 + O #4 2 0.0000000000 0.0000653235 0.0000413756 + O #5 1 0.0001805461 0.0000000000 -0.0000019425 + O #5 2 -0.0001805461 0.0000000000 -0.0000019425 + + + Molecular gradient norm 0.565E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.69436745 -1.76490632 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8084.98/ 408.43 seconds. +--executable xvdint finished with status 0 in 408.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8993440482835812E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000001900039082 + 0.000000000000000 0.000074082769404 -0.000040742035412 + 0.000000000000000 -0.000074082769404 -0.000040742035412 + -0.000184774988682 0.000000000000000 0.000000358897653 + 0.000184774988682 0.000000000000000 0.000000358897653 + 0.000000000000000 -0.000065323540948 0.000041375629514 + 0.000000000000000 0.000065323540948 0.000041375629514 + 0.000180546076577 0.000000000000000 -0.000001942511268 + -0.000180546076577 0.000000000000000 -0.000001942511268 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000006 + [RC1 ] 3.367337933544166 -0.000084400082230 + [AC1 ] 1.126920740567914 0.000016767954071 + [RC1 ] 3.367337933544166 -0.000084400082230 + [AC1 ] 1.126920740567914 0.000016767954071 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.451926207723816 -0.000184713737838 + [AC2 ] 1.598560876967136 0.000016468366795 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.451926207723816 -0.000184713737838 + [AC2 ] 1.598560876967136 0.000016468366795 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.539252024322209 0.000077135515822 + [AO1 ] 1.076146813873026 -0.000029942676787 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.539252024322209 0.000077135515822 + [AO1 ] 1.076146813873026 -0.000029942676787 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.617913578324488 0.000180540027751 + [AO2 ] 1.595073607652337 -0.000013712194482 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.617913578324488 0.000180540027751 + [AO2 ] 1.595073607652337 -0.000013712194482 + [D180 ] 3.141592653589793 -0.000000000000000 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.187667 -0.309209 0.190764 0.053412 -0.190423 + AC1 -0.309209 1.158970 0.044852 0.103377 0.343239 + RC2 0.190764 0.044852 1.539473 -0.079219 -0.169017 + AC2 0.053412 0.103377 -0.079219 1.267422 -0.039159 + RO1 -0.190423 0.343239 -0.169017 -0.039159 1.194923 + AO1 0.269615 -0.762049 -0.009507 -0.026601 -0.293017 + RO2 -0.182638 -0.045833 -0.517663 0.043115 0.160024 + AO2 -0.056365 -0.026518 0.067951 -0.758091 0.048430 + + AO1 RO2 AO2 + RC1 0.269615 -0.182638 -0.056365 + AC1 -0.762049 -0.045833 -0.026518 + RC2 -0.009507 -0.517663 0.067951 + AC2 -0.026601 0.043115 -0.758091 + RO1 -0.293017 0.160024 0.048430 + AO1 0.852686 0.026463 -0.029398 + RO2 0.026463 1.490685 -0.037970 + AO2 -0.029398 -0.037970 0.816546 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.006158 0.000149 0.535932 0.041007 0.725114 + AC1 -0.615147 0.152625 0.409443 0.014308 -0.007993 + RC2 0.018169 0.000159 -0.195284 0.689691 -0.062454 + AC2 -0.087888 -0.593213 -0.106515 0.028755 -0.018096 + RO1 -0.002863 -0.000048 -0.576615 0.039531 0.685102 + AO1 -0.762456 0.128670 -0.340908 0.005999 0.007164 + RO2 -0.000038 -0.000265 0.189571 0.720891 -0.017904 + AO2 -0.179319 -0.779903 0.104935 -0.018181 0.013471 + + 6 7 8 + RC1 0.112149 0.119094 0.398129 + AC1 0.171605 -0.454324 -0.441055 + RC2 0.149840 -0.530631 0.421828 + AC2 0.757581 0.209150 -0.101004 + RO1 -0.076156 -0.161323 -0.405900 + AO1 -0.089919 0.375162 0.370092 + RO2 -0.192492 0.502591 -0.392948 + AO2 -0.557365 -0.186346 0.051892 + The eigenvalues of the Hessian matrix: + 0.22484 0.24995 0.82905 0.99580 0.99952 1.83696 + 2.03579 2.33647 + Gradients along Hessian eigenvectors: + 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00007 + 0.00022 -0.00033 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00014. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0000844001 0.0000201165 1.7819184871 1.7819386036 + AC1 0.0000167680 0.0013495921 64.5678022803 64.5691518724 + RC2 -0.0001847137 0.0000435556 1.8266806739 1.8267242295 + AC2 0.0000164684 -0.0001521049 91.5907915449 91.5906394400 + RO1 0.0000771355 -0.0000179979 2.9312459223 2.9312279244 + AO1 -0.0000299427 0.0020769562 61.6586705714 61.6607475276 + RO2 0.0001805400 -0.0000443456 2.9728718238 2.9728274782 + AO2 -0.0000137122 0.0005897634 91.3909857312 91.3915754946 +-------------------------------------------------------------------------- + Minimum force: 0.000013712 / RMS force: 0.000100886 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264369744 0.0403473477 0.0510345619 + Rotational constants (in MHz): + 792.5606644949 1209.5832223864 1529.9778904897 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.66792949 + X 0 -0.00000000 0.00000000 1.69422866 + C 6 -0.00000000 -3.04109144 0.77809390 + C 6 0.00000000 3.04109144 0.77809390 + C 6 3.45067833 -0.00000000 -0.76375148 + C 6 -3.45067833 0.00000000 -0.76375148 + O 8 -0.00000000 -4.87535579 1.96148911 + O 8 0.00000000 4.87535579 1.96148911 + O 8 5.61617292 -0.00000000 -0.80435953 + O 8 -5.61617292 0.00000000 -0.80435953 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78194 1.68071 0.00000 + C [ 4] 1.78194 1.68071 3.21855 0.00000 + C [ 5] 1.82672 2.24192 2.56707 2.56707 0.00000 + C [ 6] 1.82672 2.24192 2.56707 2.56707 3.65204 + O [ 7] 2.93123 2.58380 1.15513 4.23575 3.47421 + O [ 8] 2.93123 2.58380 4.23575 1.15513 3.47421 + O [ 9] 2.97283 3.25280 3.48188 3.48188 1.14613 + O [10] 2.97283 3.25280 3.48188 3.48188 4.79802 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47421 0.00000 + O [ 8] 3.47421 5.15985 0.00000 + O [ 9] 4.79802 4.19889 4.19889 0.00000 + O [10] 1.14613 4.19889 4.19889 5.94390 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510345619 0.0403473477 0.0264369744 + Rotational constants (in MHz): + 1529.9778904897 1209.5832223864 792.5606644949 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.93/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.667929490384971 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 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47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 586.8395603108 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.00/ 0.12 SECONDS. + @TWOEL-I, 24934955 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489526 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52974908 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82602765 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263002154. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3535.67/ 150.88 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3537.44/ 151.04 seconds. +--executable xvmol finished with status 0 in 151.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.27/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.023 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.329231854057070 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 1 -1713.329059017967211 0.1854728358D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 2 -1713.328972600172165 0.1181422434D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 3 -1713.328929388239885 0.9577399793D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 4 -1713.328907786895797 0.4982542439D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 5 -1713.328896985827669 0.4723136291D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 6 -1713.328891585329984 0.3518716160D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 7 -1713.328888885034303 0.2017754816D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.328886184809562 0.1167973149D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 -1713.328886184815474 0.4523910321D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 10 -1713.328886184843668 0.4721737932D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 11 -1713.328886184859584 0.3278245697D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 12 -1713.328886184866860 0.2311274865D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 13 -1713.328886184875046 0.2206831854D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 14 -1713.328886184870044 0.2295352499D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 15 -1713.328886184887779 0.1468353761D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 16 -1713.328886184866860 0.7479109670D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 17 -1713.328886184870953 0.3103338724D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 18 -1713.328886184892781 0.1888392360D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 19 -1713.328886184885505 0.6656201634D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 20 -1713.328886184900966 0.8126081408D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 21 -1713.328886184883231 0.1141035402D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 22 -1713.328886184893236 0.4804987030D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 23 -1713.328886184860039 0.3076297445D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 24 -1713.328886184904150 0.7198685176D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 25 -1713.328886184868679 0.7712815564D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 26 -1713.328886184856856 0.6607463277D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 27 -1713.328886184902331 0.3681375949D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 28 -1713.328886184865496 0.4326516156D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 29 -1713.328886184875955 0.3243044167D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 30 -1713.328886184889598 0.6091309901D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 31 -1713.328886184891871 0.8328962908D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 32 -1713.328886184871408 0.1010349848D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 33 -1713.328886184842759 0.1705858921D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 34 -1713.328886184867315 0.8450245392D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 35 -1713.328886184855037 0.1754971390D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 36 -1713.328886184857765 0.1513068382D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 37 -1713.328886184870044 0.2002102995D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 38 -1713.328886184875955 0.5239023215D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 39 -1713.328886184879593 0.6234637820D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 40 -1713.328886184874136 0.2452130654D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 41 -1713.328886184859584 0.8296363374D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 42 -1713.328886184874591 0.3124385056D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 43 -1713.328886184849125 0.3287420114D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 44 -1713.328886184860949 0.2778414832D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 45 -1713.328886184850489 0.4014231392D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 46 -1713.328886184887324 0.7481015807D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 47 -1713.328886184865951 0.1436272309D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000810 + E(SCF)= -1713.328886184877319 0.3621860173D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080400721 -7110.5532639033 A1 A1 (1) + 2 2 -31.8798751665 -867.4955058991 A1 A1 (1) + 3 109 -27.3704501488 -744.7878128299 B1 B1 (2) + 4 185 -27.3589409268 -744.4746309764 B2 B2 (3) + 5 3 -27.3472087970 -744.1553834949 A1 A1 (1) + 6 110 -20.6763010005 -562.6307538174 E B1 (2) + 7 4 -20.6763006307 -562.6307437567 E A1 (1) + 8 186 -20.6424038473 -561.7083653852 E B2 (3) + 9 5 -20.6424037322 -561.7083622544 E A1 (1) + 10 111 -11.3931521389 -310.0234309870 E B1 (2) + 11 6 -11.3931509875 -310.0233996547 E A1 (1) + 12 187 -11.3714958820 -309.4341342778 E B2 (3) + 13 7 -11.3714951715 -309.4341149429 E A1 (1) + 14 8 -4.0810523483 -111.0510801240 A1 A1 (1) + 15 112 -2.6752253119 -72.7965816439 B1 B1 (2) + 16 188 -2.6680294776 -72.6007730382 B2 B2 (3) + 17 9 -2.6494558624 -72.0953592739 A1 A1 (1) + 18 10 -1.5224957889 -41.4292166375 A1 A1 (1) + 19 113 -1.5223819046 -41.4261176869 B1 B1 (2) + 20 11 -1.4876828409 -40.4819081622 A1 A1 (1) + 21 189 -1.4875482931 -40.4782469307 B2 B2 (3) + 22 12 -0.8444294168 -22.9780926148 A1 A1 (1) + 23 114 -0.8200915848 -22.3158265379 B1 B1 (2) + 24 13 -0.7964032893 -21.6712352460 A1 A1 (1) + 25 190 -0.7943547656 -21.6154920828 B2 B2 (3) + 26 14 -0.7116001721 -19.3636251111 A1 A1 (1) + 27 261 -0.6666241701 -18.1397658765 A2 A2 (4) + 28 191 -0.6622541659 -18.0208520171 B2 B2 (3) + 29 115 -0.6592047604 -17.9378734754 B1 B1 (2) + 30 15 -0.6502933797 -17.6953824775 A1 A1 (1) + 31 116 -0.6484555985 -17.6453739099 B1 B1 (2) + 32 192 -0.6288954974 -17.1131164982 B2 B2 (3) + 33 16 -0.6282133139 -17.0945533425 A1 A1 (1) + 34 262 -0.6195504172 -16.8588239386 A2 A2 (4) + 35 193 -0.6101896447 -16.6041043684 B2 B2 (3) + 36 17 -0.5987662094 -16.2932568920 A1 A1 (1) + 37 117 -0.5971834524 -16.2501878830 B1 B1 (2) + 38 118 -0.4305310277 -11.7153448606 B1 B1 (2) + 39 263 -0.4265017003 -11.6057012874 A2 A2 (4) + 40 18 -0.3524266220 -9.5900159321 A1 A1 (1) + 41 194 -0.3339401889 -9.0869745137 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082330693 0.2240332057 A1 A1 (1) + 43 20 0.0774767163 2.1082486307 A1 A1 (1) + 44 195 0.1017640549 2.7691407150 B2 B2 (3) + 45 119 0.1027884473 2.7970158478 B1 B1 (2) + 46 264 0.1178420743 3.2066458657 A2 A2 (4) + 47 21 0.1210281399 3.2933431173 A1 A1 (1) + 48 120 0.1288574407 3.5063892228 B1 B1 (2) + 49 196 0.1318064433 3.5866356627 B2 B2 (3) + 50 22 0.1576802068 4.2906965629 A1 A1 (1) + 51 121 0.1746223915 4.7517168461 B1 B1 (2) + 52 197 0.1790212595 4.8714161279 B2 B2 (3) + 53 265 0.2252023723 6.1280680948 A2 A2 (4) + 54 23 0.2614506268 7.1144332464 A1 A1 (1) + 55 24 0.2737829841 7.4500137482 A1 A1 (1) + 56 198 0.2842667528 7.7352915970 B2 B2 (3) + 57 25 0.3533273630 9.6145263410 A1 A1 (1) + 58 26 0.3884437529 10.5700918902 A1 A1 (1) + 59 122 0.3937951241 10.7157101022 B1 B1 (2) + 60 199 0.4218375300 11.4787827617 B2 B2 (3) + 61 266 0.4225659722 11.4986046821 A2 A2 (4) + 62 123 0.4267507736 11.6124789158 B1 B1 (2) + 63 27 0.4294439406 11.6857637166 A1 A1 (1) + 64 124 0.4556930966 12.4000395644 B1 B1 (2) + 65 28 0.4688614315 12.7583681739 A1 A1 (1) + 66 267 0.4706893203 12.8081075559 A2 A2 (4) + 67 200 0.4817380736 13.1087594195 B2 B2 (3) + 68 29 0.5158146454 14.0360300780 A1 A1 (1) + 69 201 0.5306186336 14.4388670791 B2 B2 (3) + 70 125 0.5457954213 14.8518484667 B1 B1 (2) + 71 30 0.5695628634 15.4985934470 A1 A1 (1) + 72 126 0.5791475276 15.7594054187 B1 B1 (2) + 73 31 0.6018032832 16.3758998718 A1 A1 (1) + 74 268 0.6157040807 16.7541598021 A2 A2 (4) + 75 32 0.6581867293 17.9101714407 A1 A1 (1) + 76 202 0.6600539533 17.9609811874 B2 B2 (3) + 77 203 0.6919883014 18.8299589775 B2 B2 (3) + 78 127 0.7196774013 19.5834176909 B1 B1 (2) + 79 33 0.7210875982 19.6217910983 A1 A1 (1) + 80 128 0.7482933699 20.3620977848 B1 B1 (2) + 81 204 0.7718743390 21.0037685740 B2 B2 (3) + 82 34 0.7722842780 21.0149235827 A1 A1 (1) + 83 35 0.7899962072 21.4968896784 A1 A1 (1) + 84 205 0.8232018058 22.4004599523 B2 B2 (3) + 85 129 0.8330230101 22.6677085089 B1 B1 (2) + 86 269 0.8414647902 22.8974210240 A2 A2 (4) + 87 36 0.8470758246 23.0501050331 A1 A1 (1) + 88 270 0.8709497931 23.6997487418 A2 A2 (4) + 89 206 0.8848653112 24.0784092410 B2 B2 (3) + 90 130 0.8864130618 24.1205256757 B1 B1 (2) + 91 271 0.8891822701 24.1958796654 A2 A2 (4) + 92 37 0.8923659152 24.2825110509 A1 A1 (1) + 93 38 0.8993803852 24.4733844831 A1 A1 (1) + 94 207 0.9102275526 24.7685509164 B2 B2 (3) + 95 131 0.9405270920 25.5930432980 B1 B1 (2) + 96 208 0.9475901178 25.7852380017 B2 B2 (3) + 97 39 0.9755311407 26.5455518894 A1 A1 (1) + 98 132 0.9771351234 26.5891984767 B1 B1 (2) + 99 272 1.0076834048 27.4204594732 A2 A2 (4) + 100 133 1.0828295225 29.4652892934 B1 B1 (2) + 101 209 1.0961758927 29.8284624889 B2 B2 (3) + 102 40 1.0966487717 29.8413301815 A1 A1 (1) + 103 41 1.1185798942 30.4381063648 A1 A1 (1) + 104 273 1.1385692464 30.9820442919 A2 A2 (4) + 105 42 1.1571304054 31.4871191043 A1 A1 (1) + 106 210 1.1757812603 31.9946346695 B2 B2 (3) + 107 134 1.1966319854 32.5620117438 B1 B1 (2) + 108 211 1.2751359850 34.6982141743 B2 B2 (3) + 109 135 1.2822149792 34.8908433997 B1 B1 (2) + 110 43 1.3027214111 35.4488517802 A1 A1 (1) + 111 44 1.3455812093 36.6151261817 A1 A1 (1) + 112 212 1.4377079012 39.1220209167 B2 B2 (3) + 113 45 1.4531547984 39.5423523589 A1 A1 (1) + 114 274 1.4645790373 39.8532217029 A2 A2 (4) + 115 136 1.4823435368 40.3366183100 B1 B1 (2) + 116 46 1.5073630344 41.0174334530 A1 A1 (1) + 117 213 1.5076654811 41.0256634459 B2 B2 (3) + 118 137 1.5183642001 41.3167903908 B1 B1 (2) + 119 47 1.6680146664 45.3889866051 A1 A1 (1) + 120 138 1.7007834256 46.2806698749 B1 B1 (2) + 121 275 1.7555513561 47.7709810299 A2 A2 (4) + 122 214 1.7647872923 48.0223036312 B2 B2 (3) + 123 48 1.7983518522 48.9356417392 A1 A1 (1) + 124 276 1.8121710987 49.3116825525 A2 A2 (4) + 125 139 1.8167000016 49.4349202668 B1 B1 (2) + 126 49 1.8391608589 50.0461112659 A1 A1 (1) + 127 140 1.8612134244 50.6461920798 B1 B1 (2) + 128 277 1.8693652499 50.8680145307 A2 A2 (4) + 129 215 1.8722331463 50.9460539581 B2 B2 (3) + 130 216 1.9068837464 51.8889447221 B2 B2 (3) + 131 50 1.9167389425 52.1571182418 A1 A1 (1) + 132 51 2.0174034120 54.8963377167 A1 A1 (1) + 133 217 2.1576354644 58.7122458601 B2 B2 (3) + 134 141 2.1924462202 59.6594946806 B1 B1 (2) + 135 52 2.1988827218 59.8346407945 A1 A1 (1) + 136 218 2.2336579193 60.7809220277 B2 B2 (3) + 137 278 2.2626329074 61.5693715374 A2 A2 (4) + 138 142 2.2707356934 61.7898595540 B1 B1 (2) + 139 53 2.2798512601 62.0379067334 A1 A1 (1) + 140 279 2.3038055010 62.6897347673 A2 A2 (4) + 141 143 2.3260113920 63.2939877796 B1 B1 (2) + 142 54 2.3323620303 63.4667974336 A1 A1 (1) + 143 219 2.3376327985 63.6102223276 B2 B2 (3) + 144 144 2.3743274505 64.6087345726 B1 B1 (2) + 145 280 2.3961502290 65.2025625643 A2 A2 (4) + 146 55 2.3992542755 65.2870279641 A1 A1 (1) + 147 220 2.4007347365 65.3273133560 B2 B2 (3) + 148 56 2.4394428533 66.3806147644 A1 A1 (1) + 149 221 2.4667242770 67.1229800429 B2 B2 (3) + 150 145 2.4731443074 67.2976779526 B1 B1 (2) + 151 57 2.4966699196 67.9378424054 A1 A1 (1) + 152 281 2.5011761774 68.0604639138 A2 A2 (4) + 153 146 2.5094942903 68.2868112723 B1 B1 (2) + 154 58 2.5287739844 68.8114384206 A1 A1 (1) + 155 222 2.5292926513 68.8255520648 B2 B2 (3) + 156 59 2.6587471208 72.3481872689 A1 A1 (1) + 157 147 2.6759259537 72.8156470766 B1 B1 (2) + 158 282 2.7199803889 74.0144292038 A2 A2 (4) + 159 60 2.7414359494 74.5982646844 A1 A1 (1) + 160 223 2.7823665984 75.7120442673 B2 B2 (3) + 161 148 2.7933104491 76.0098415855 B1 B1 (2) + 162 61 2.8239516252 76.8436303760 A1 A1 (1) + 163 224 2.8291209146 76.9842938914 B2 B2 (3) + 164 283 2.8812536075 78.4028965876 A2 A2 (4) + 165 225 2.8847374958 78.4976980052 B2 B2 (3) + 166 62 2.8999457871 78.9115366524 A1 A1 (1) + 167 149 2.9109738902 79.2116265939 B1 B1 (2) + 168 63 2.9178001532 79.3973786522 A1 A1 (1) + 169 226 2.9298538168 79.7253755153 B2 B2 (3) + 170 284 2.9354942680 79.8788599956 A2 A2 (4) + 171 150 2.9425972520 80.0721420151 B1 B1 (2) + 172 227 3.0053920647 81.7808757391 B2 B2 (3) + 173 228 3.0943654977 84.2019659388 B2 B2 (3) + 174 64 3.1258226409 85.0579583210 A1 A1 (1) + 175 285 3.1299864476 85.1712612638 A2 A2 (4) + 176 151 3.1346078761 85.2970167250 B1 B1 (2) + 177 152 3.1379876619 85.3889853734 B1 B1 (2) + 178 65 3.1545932590 85.8408466428 A1 A1 (1) + 179 229 3.1720492951 86.3158495321 B2 B2 (3) + 180 153 3.1960922813 86.9700924481 B1 B1 (2) + 181 286 3.1974504863 87.0070510841 A2 A2 (4) + 182 66 3.2223885000 87.6856489385 A1 A1 (1) + 183 230 3.2503582779 88.4467452879 B2 B2 (3) + 184 154 3.2798802681 89.2500794820 B1 B1 (2) + 185 287 3.2816369473 89.2978811533 A2 A2 (4) + 186 67 3.2984213923 89.7546091210 A1 A1 (1) + 187 288 3.3254104497 90.4890187088 A2 A2 (4) + 188 68 3.3351800618 90.7548633703 A1 A1 (1) + 189 155 3.3574882882 91.3619010712 B1 B1 (2) + 190 156 3.3684709732 91.6607551248 B1 B1 (2) + 191 231 3.3689586648 91.6740258875 B2 B2 (3) + 192 289 3.3720755604 91.7588409278 A2 A2 (4) + 193 69 3.3782544502 91.9269770659 A1 A1 (1) + 194 70 3.4443445849 93.7253810605 A1 A1 (1) + 195 232 3.4548432231 94.0110635304 B2 B2 (3) + 196 290 3.5153346327 95.6571184694 A2 A2 (4) + 197 71 3.5515842946 96.6435219182 A1 A1 (1) + 198 157 3.5621195399 96.9302005182 B1 B1 (2) + 199 233 3.6107523972 98.2535678422 B2 B2 (3) + 200 72 3.6137640511 98.3355191127 A1 A1 (1) + 201 158 3.7365642815 101.6770832637 B1 B1 (2) + 202 234 3.7499188617 102.0404798659 B2 B2 (3) + 203 73 3.7945654219 103.2553745314 A1 A1 (1) + 204 159 3.8421367381 104.5498558566 B1 B1 (2) + 205 291 3.8785705778 105.5412710356 A2 A2 (4) + 206 235 3.8915576479 105.8946671802 B2 B2 (3) + 207 74 3.8988855330 106.0940690714 A1 A1 (1) + 208 160 3.9569173503 107.6731951022 B1 B1 (2) + 209 75 3.9812809062 108.3361611613 A1 A1 (1) + 210 76 4.0566651751 110.3874714050 A1 A1 (1) + 211 236 4.0757125779 110.9057775845 B2 B2 (3) + 212 237 4.0883335759 111.2492124005 B2 B2 (3) + 213 292 4.1050812661 111.7049402200 A2 A2 (4) + 214 161 4.1082348761 111.7907543109 B1 B1 (2) + 215 77 4.1157822852 111.9961297524 A1 A1 (1) + 216 162 4.5740522047 124.4662882326 B1 B1 (2) + 217 78 4.6217013124 125.7628863726 A1 A1 (1) + 218 238 4.6324608672 126.0556687434 B2 B2 (3) + 219 79 4.6369449062 126.1776856468 A1 A1 (1) + 220 293 4.6489102615 126.5032795168 A2 A2 (4) + 221 163 4.6708891466 127.1013553863 B1 B1 (2) + 222 239 4.6736158829 127.1755536551 B2 B2 (3) + 223 294 4.6827163011 127.4231886235 A2 A2 (4) + 224 80 4.8485054040 131.9345394643 A1 A1 (1) + 225 164 4.8769902527 132.7096516035 B1 B1 (2) + 226 81 4.9264678342 134.0560050447 A1 A1 (1) + 227 240 4.9714828272 135.2809252769 B2 B2 (3) + 228 82 5.0448529788 137.2774286033 A1 A1 (1) + 229 241 5.1004000747 138.7889419251 B2 B2 (3) + 230 83 5.1562363803 140.3083250467 A1 A1 (1) + 231 165 5.3434794551 145.4034681441 B1 B1 (2) + 232 166 5.5013103123 149.6982641098 B1 B1 (2) + 233 295 5.5094646314 149.9201544131 A2 A2 (4) + 234 242 5.5096448141 149.9250574333 B2 B2 (3) + 235 84 5.5102667462 149.9419810663 A1 A1 (1) + 236 167 5.5150578141 150.0723526528 B1 B1 (2) + 237 243 5.5382549210 150.7035780219 B2 B2 (3) + 238 85 5.5386770626 150.7150650794 A1 A1 (1) + 239 296 5.5389265973 150.7218552649 A2 A2 (4) + 240 168 5.5463675195 150.9243330499 B1 B1 (2) + 241 86 5.6626011291 154.0872103651 A1 A1 (1) + 242 297 5.7682366078 156.9616978772 A2 A2 (4) + 243 244 5.8566377195 159.3672144195 B2 B2 (3) + 244 169 5.9040675313 160.6578452133 B1 B1 (2) + 245 298 5.9076414412 160.7550962451 A2 A2 (4) + 246 87 5.9205626059 161.1066990135 A1 A1 (1) + 247 299 5.9278663095 161.3054428912 A2 A2 (4) + 248 245 5.9326198440 161.4347931406 B2 B2 (3) + 249 88 5.9395671282 161.6238383560 A1 A1 (1) + 250 170 5.9439596205 161.7433641476 B1 B1 (2) + 251 246 6.0433173875 164.4470264402 B2 B2 (3) + 252 89 6.3643711691 173.1833439820 A1 A1 (1) + 253 300 6.7330357784 183.2152180109 A2 A2 (4) + 254 90 6.7421740344 183.4638825993 A1 A1 (1) + 255 171 6.7424954225 183.4726280150 B1 B1 (2) + 256 247 6.7444088325 183.5246945462 B2 B2 (3) + 257 301 6.7455917376 183.5568830314 A2 A2 (4) + 258 172 6.7617025031 183.9952792495 B1 B1 (2) + 259 302 6.7695499756 184.2088198325 A2 A2 (4) + 260 173 6.7729308408 184.3008178518 B1 B1 (2) + 261 248 6.7789844353 184.4655445324 B2 B2 (3) + 262 91 6.7822928940 184.5555722707 A1 A1 (1) + 263 92 6.8065466870 185.2155515308 A1 A1 (1) + 264 249 6.8152027423 185.4510947708 B2 B2 (3) + 265 93 6.8320569775 185.9097218244 A1 A1 (1) + 266 174 6.8348286462 185.9851427654 B1 B1 (2) + 267 250 6.8741617720 187.0554515327 B2 B2 (3) + 268 94 6.9603563857 189.4009262112 A1 A1 (1) + 269 175 6.9642064061 189.5056905919 B1 B1 (2) + 270 303 6.9946919945 190.3352456281 A2 A2 (4) + 271 251 7.0154097337 190.8990039721 B2 B2 (3) + 272 95 7.0807205044 192.6762003946 A1 A1 (1) + 273 96 7.2620683109 197.6109250857 A1 A1 (1) + 274 176 7.2674463968 197.7572702412 B1 B1 (2) + 275 304 7.2700909724 197.8292328030 A2 A2 (4) + 276 252 7.2726075471 197.8977122817 B2 B2 (3) + 277 305 7.3004934767 198.6565270030 A2 A2 (4) + 278 177 7.3008459296 198.6661177349 B1 B1 (2) + 279 97 7.3017843609 198.6916537486 A1 A1 (1) + 280 253 7.3132812919 199.0045011469 B2 B2 (3) + 281 98 7.4632722837 203.0859635306 A1 A1 (1) + 282 178 7.4943460523 203.9315237613 B1 B1 (2) + 283 254 7.5119321106 204.4100647365 B2 B2 (3) + 284 99 7.5361066015 205.0678860755 A1 A1 (1) + 285 100 7.9813726470 217.1841911546 A1 A1 (1) + 286 101 8.0308698818 218.5310793901 A1 A1 (1) + 287 255 8.0587977049 219.2910340910 B2 B2 (3) + 288 179 8.2482274104 224.4456784354 B1 B1 (2) + 289 256 9.0161406454 245.3416598892 B2 B2 (3) + 290 306 9.0194172029 245.4308195521 A2 A2 (4) + 291 102 9.0264751239 245.6228753470 A1 A1 (1) + 292 180 9.0799691168 247.0785208980 B1 B1 (2) + 293 181 9.1634735924 249.3507931993 B1 B1 (2) + 294 307 9.1645321284 249.3795974279 A2 A2 (4) + 295 103 9.2001083195 250.3476748046 A1 A1 (1) + 296 257 9.2922634524 252.8553434573 B2 B2 (3) + 297 104 9.4433691398 256.9671382510 A1 A1 (1) + 298 182 9.6088409375 261.4698547803 B1 B1 (2) + 299 308 9.6685227945 263.0938806715 A2 A2 (4) + 300 105 9.7683039969 265.8090652271 A1 A1 (1) + 301 258 9.8025072041 266.7397818124 B2 B2 (3) + 302 259 10.0614886603 273.7870255090 B2 B2 (3) + 303 106 10.1803886570 277.0224589072 A1 A1 (1) + 304 183 10.2829320110 279.8128054261 B1 B1 (2) + 305 107 14.5399874705 395.6531736905 A1 A1 (1) + 306 108 14.6047772846 397.4161941620 A1 A1 (1) + 307 260 14.6427300131 398.4489404079 B2 B2 (3) + 308 184 14.9905218616 407.9128377423 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 236.62/ 65.01 seconds. +--executable xvscf finished with status 0 in 65.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934955 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974908 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489526 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602765 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5224958 1 147 3.1346079 2 + 2 -1.4876828 1 148 3.1379877 2 + 3 -0.8444294 1 149 3.1960923 2 + 4 -0.7964033 1 150 3.2798803 2 + 5 -0.7116002 1 151 3.3574883 2 + 6 -0.6502934 1 152 3.3684710 2 + 7 -0.6282133 1 153 3.5621195 2 + 8 -0.5987662 1 154 3.7365643 2 + 9 -0.3524266 1 155 3.8421367 2 + 10 -1.5223819 2 156 3.9569174 2 + 11 -0.8200916 2 157 4.1082349 2 + 12 -0.6592048 2 158 4.5740522 2 + 13 -0.6484556 2 159 4.6708891 2 + 14 -0.5971835 2 160 4.8769903 2 + 15 -0.4305310 2 161 5.3434795 2 + 16 -1.4875483 3 162 5.5013103 2 + 17 -0.7943548 3 163 5.5150578 2 + 18 -0.6622542 3 164 5.5463675 2 + 19 -0.6288955 3 165 5.9040675 2 + 20 -0.6101896 3 166 5.9439596 2 + 21 -0.3339402 3 167 6.7424954 2 + 22 -0.6666242 4 168 6.7617025 2 + 23 -0.6195504 4 169 6.7729308 2 + 24 -0.4265017 4 170 6.8348286 2 + 25 0.0082331 1 171 6.9642064 2 + 26 0.0774767 1 172 7.2674464 2 + 27 0.1210281 1 173 7.3008459 2 + 28 0.1576802 1 174 7.4943461 2 + 29 0.2614506 1 175 8.2482274 2 + 30 0.2737830 1 176 9.0799691 2 + 31 0.3533274 1 177 9.1634736 2 + 32 0.3884438 1 178 9.6088409 2 + 33 0.4294439 1 179 10.2829320 2 + 34 0.4688614 1 180 14.9905219 2 + 35 0.5158146 1 181 0.1017641 3 + 36 0.5695629 1 182 0.1318064 3 + 37 0.6018033 1 183 0.1790213 3 + 38 0.6581867 1 184 0.2842668 3 + 39 0.7210876 1 185 0.4218375 3 + 40 0.7722843 1 186 0.4817381 3 + 41 0.7899962 1 187 0.5306186 3 + 42 0.8470758 1 188 0.6600540 3 + 43 0.8923659 1 189 0.6919883 3 + 44 0.8993804 1 190 0.7718743 3 + 45 0.9755311 1 191 0.8232018 3 + 46 1.0966488 1 192 0.8848653 3 + 47 1.1185799 1 193 0.9102276 3 + 48 1.1571304 1 194 0.9475901 3 + 49 1.3027214 1 195 1.0961759 3 + 50 1.3455812 1 196 1.1757813 3 + 51 1.4531548 1 197 1.2751360 3 + 52 1.5073630 1 198 1.4377079 3 + 53 1.6680147 1 199 1.5076655 3 + 54 1.7983519 1 200 1.7647873 3 + 55 1.8391609 1 201 1.8722331 3 + 56 1.9167389 1 202 1.9068837 3 + 57 2.0174034 1 203 2.1576355 3 + 58 2.1988827 1 204 2.2336579 3 + 59 2.2798513 1 205 2.3376328 3 + 60 2.3323620 1 206 2.4007347 3 + 61 2.3992543 1 207 2.4667243 3 + 62 2.4394429 1 208 2.5292927 3 + 63 2.4966699 1 209 2.7823666 3 + 64 2.5287740 1 210 2.8291209 3 + 65 2.6587471 1 211 2.8847375 3 + 66 2.7414359 1 212 2.9298538 3 + 67 2.8239516 1 213 3.0053921 3 + 68 2.8999458 1 214 3.0943655 3 + 69 2.9178002 1 215 3.1720493 3 + 70 3.1258226 1 216 3.2503583 3 + 71 3.1545933 1 217 3.3689587 3 + 72 3.2223885 1 218 3.4548432 3 + 73 3.2984214 1 219 3.6107524 3 + 74 3.3351801 1 220 3.7499189 3 + 75 3.3782545 1 221 3.8915576 3 + 76 3.4443446 1 222 4.0757126 3 + 77 3.5515843 1 223 4.0883336 3 + 78 3.6137641 1 224 4.6324609 3 + 79 3.7945654 1 225 4.6736159 3 + 80 3.8988855 1 226 4.9714828 3 + 81 3.9812809 1 227 5.1004001 3 + 82 4.0566652 1 228 5.5096448 3 + 83 4.1157823 1 229 5.5382549 3 + 84 4.6217013 1 230 5.8566377 3 + 85 4.6369449 1 231 5.9326198 3 + 86 4.8485054 1 232 6.0433174 3 + 87 4.9264678 1 233 6.7444088 3 + 88 5.0448530 1 234 6.7789844 3 + 89 5.1562364 1 235 6.8152027 3 + 90 5.5102667 1 236 6.8741618 3 + 91 5.5386771 1 237 7.0154097 3 + 92 5.6626011 1 238 7.2726075 3 + 93 5.9205626 1 239 7.3132813 3 + 94 5.9395671 1 240 7.5119321 3 + 95 6.3643712 1 241 8.0587977 3 + 96 6.7421740 1 242 9.0161406 3 + 97 6.7822929 1 243 9.2922635 3 + 98 6.8065467 1 244 9.8025072 3 + 99 6.8320570 1 245 10.0614887 3 + 100 6.9603564 1 246 14.6427300 3 + 101 7.0807205 1 247 0.1178421 4 + 102 7.2620683 1 248 0.2252024 4 + 103 7.3017844 1 249 0.4225660 4 + 104 7.4632723 1 250 0.4706893 4 + 105 7.5361066 1 251 0.6157041 4 + 106 7.9813726 1 252 0.8414648 4 + 107 8.0308699 1 253 0.8709498 4 + 108 9.0264751 1 254 0.8891823 4 + 109 9.2001083 1 255 1.0076834 4 + 110 9.4433691 1 256 1.1385692 4 + 111 9.7683040 1 257 1.4645790 4 + 112 10.1803887 1 258 1.7555514 4 + 113 14.5399875 1 259 1.8121711 4 + 114 14.6047773 1 260 1.8693652 4 + 115 0.1027884 2 261 2.2626329 4 + 116 0.1288574 2 262 2.3038055 4 + 117 0.1746224 2 263 2.3961502 4 + 118 0.3937951 2 264 2.5011762 4 + 119 0.4267508 2 265 2.7199804 4 + 120 0.4556931 2 266 2.8812536 4 + 121 0.5457954 2 267 2.9354943 4 + 122 0.5791475 2 268 3.1299864 4 + 123 0.7196774 2 269 3.1974505 4 + 124 0.7482934 2 270 3.2816369 4 + 125 0.8330230 2 271 3.3254104 4 + 126 0.8864131 2 272 3.3720756 4 + 127 0.9405271 2 273 3.5153346 4 + 128 0.9771351 2 274 3.8785706 4 + 129 1.0828295 2 275 4.1050813 4 + 130 1.1966320 2 276 4.6489103 4 + 131 1.2822150 2 277 4.6827163 4 + 132 1.4823435 2 278 5.5094646 4 + 133 1.5183642 2 279 5.5389266 4 + 134 1.7007834 2 280 5.7682366 4 + 135 1.8167000 2 281 5.9076414 4 + 136 1.8612134 2 282 5.9278663 4 + 137 2.1924462 2 283 6.7330358 4 + 138 2.2707357 2 284 6.7455917 4 + 139 2.3260114 2 285 6.7695500 4 + 140 2.3743275 2 286 6.9946920 4 + 141 2.4731443 2 287 7.2700910 4 + 142 2.5094943 2 288 7.3004935 4 + 143 2.6759260 2 289 9.0194172 4 + 144 2.7933104 2 290 9.1645321 4 + 145 2.9109739 2 291 9.6685228 4 + 146 2.9425973 2 +------------------------------------------------------------------------ + -1.5224957889322979 -1.4876828409320886 -0.84442941680075823 -0.79640328929485005 -0.71160017212077165 -0.65029337970057188 -0.62821331393596558 -0.59876620943907577 -0.35242662201705738 -1.5223819045869393 -0.82009158482973987 -0.65920476043847298 -0.64845559854438695 -0.59718345238420223 -0.43053102771091162 -1.4875482931408617 -0.79435476561704510 -0.66225416591871655 -0.62889549739625084 -0.61018964469050796 -0.33394018893090882 -0.66662417010564057 -0.61955041722098503 -0.42650170029186879 8.2330693160113811E-003 7.7476716259627348E-002 0.12102813990927294 0.15768020684092374 0.26145062681371906 0.27378298408069901 0.35332736302703643 0.38844375292493322 0.42944394060332836 0.46886143149462589 0.51581464535236132 0.56956286342344020 0.60180328324610166 0.65818672933408084 0.72108759815140233 0.77228427800931720 0.78999620719142494 0.84707582463914288 0.89236591517295427 0.89938038516240548 0.97553114074351732 1.0966487716856153 1.1185798942068292 1.1571304053675608 1.3027214110779453 1.3455812092861850 1.4531547984046647 1.5073630344351945 1.6680146664336026 1.7983518522312218 1.8391608589031176 1.9167389424912447 2.0174034120127504 2.1988827217999276 2.2798512600960876 2.3323620302827908 2.3992542754782185 2.4394428533302417 2.4966699195955289 2.5287739843694563 2.6587471208428024 2.7414359493526952 2.8239516251860191 2.8999457871161525 2.9178001531608748 3.1258226408674528 3.1545932590416648 3.2223885000443255 3.2984213923116141 3.3351800618247744 3.3782544501552283 3.4443445848650458 3.5515842946142322 3.6137640511406421 3.7945654218880569 3.8988855330098944 3.9812809061835792 4.0566651750955804 4.1157822851582413 4.6217013124218225 4.6369449061818306 4.8485054039669730 4.9264678342172941 5.0448529788197440 5.1562363803489388 5.5102667461692505 5.5386770626065154 5.6626011290958909 5.9205626059239371 5.9395671282204878 6.3643711690910969 6.7421740343893424 6.7822928940370275 6.8065466870317008 6.8320569774619520 6.9603563856728750 7.0807205044426116 7.2620683109293385 7.3017843608998678 7.4632722837095358 7.5361066014565674 7.9813726469561637 8.0308698818355833 9.0264751238983791 9.2001083195421902 9.4433691398068689 9.7683039968892729 10.180388657018948 14.539987470482258 14.604777284567206 0.10278844727166150 0.12885744070029942 0.17462239152731249 0.39379512407448120 0.42675077356835422 0.45569309660425711 0.54579542129027647 0.57914752760217714 0.71967740129447877 0.74829336992683781 0.83302301010301782 0.88641306181042789 0.94052709198133355 0.97713512340859476 1.0828295224948368 1.1966319854135501 1.2822149791806916 1.4823435367878439 1.5183642001390971 1.7007834256189704 1.8167000016186388 1.8612134243716647 2.1924462201569974 2.2707356934317042 2.3260113919689984 2.3743274504964815 2.4731443074166353 2.5094942902566024 2.6759259537172757 2.7933104490943572 2.9109738902102507 2.9425972519671189 3.1346078760914682 3.1379876619342264 3.1960922812934371 3.2798802681221249 3.3574882881974619 3.3684709732474825 3.5621195399498600 3.7365642815381950 3.8421367381342835 3.9569173503392605 4.1082348761025314 4.5740522046580852 4.6708891465743267 4.8769902526718534 5.3434794551483256 5.5013103122773330 5.5150578141050337 5.5463675194823177 5.9040675312844604 5.9439596205036898 6.7424954225240032 6.7617025031325930 6.7729308408408118 6.8348286462122623 6.9642064060561530 7.2674463967597331 7.3008459296069352 7.4943460522961454 8.2482274104211815 9.0799691168219105 9.1634735924274189 9.6088409375152537 10.282932010950727 14.990521861607540 0.10176405492874041 0.13180644328072816 0.17902125946014968 0.28426675275037555 0.42183753001304819 0.48173807361583793 0.53061863363761108 0.66005395328080596 0.69198830139196443 0.77187433895668534 0.82320180576647062 0.88486531122154988 0.91022755264978161 0.94759011780808522 1.0961758926544249 1.1757812603330720 1.2751359849765729 1.4377079011975389 1.5076654811276127 1.7647872923362362 1.8722331462978652 1.9068837463850228 2.1576354644313280 2.2336579193441768 2.3376327984689138 2.4007347364766018 2.4667242769750870 2.5292926512795426 2.7823665983607517 2.8291209145739864 2.8847374957512115 2.9298538168135870 3.0053920646711654 3.0943654977416832 3.1720492950795438 3.2503582779238460 3.3689586648313421 3.4548432230915020 3.6107523971821820 3.7499188617456465 3.8915576478993978 4.0757125778646106 4.0883335758853594 4.6324608672203018 4.6736158829414771 4.9714828271803384 5.1004000746662985 5.5096448140648286 5.5382549209871907 5.8566377194727899 5.9326198439647637 6.0433173875394797 6.7444088324515450 6.7789844353318847 6.8152027423490464 6.8741617720446291 7.0154097337106993 7.2726075470933624 7.3132812919364483 7.5119321106087380 8.0587977048959747 9.0161406453599042 9.2922634524078074 9.8025072041150629 10.061488660256545 14.642730013054223 0.11784207434697028 0.22520237228527479 0.42256597222939890 0.47068932025990512 0.61570408074464755 0.84146479021152121 0.87094979308550802 0.88918227014510531 1.0076834047754952 1.1385692464245221 1.4645790372743888 1.7555513561264788 1.8121710986787007 1.8693652499364637 2.2626329074254001 2.3038055010201299 2.3961502289612686 2.5011761773866836 2.7199803889362077 2.8812536075465061 2.9354942680206144 3.1299864476487436 3.1974504862596542 3.2816369473270912 3.3254104496857755 3.3720755603993582 3.5153346326904642 3.8785705777679302 4.1050812660982343 4.6489102614613049 4.6827163011296822 5.5094646313738318 5.5389265973485582 5.7682366078162728 5.9076414411591891 5.9278663094786967 6.7330357783597918 6.7455917375895789 6.7695499756378634 6.9946919945299912 7.2700909724040397 7.3004934766751024 9.0194172028808062 9.1645321284148018 9.6685227944533096 + @CHECKOUT-I, Total execution time (CPU/WALL): 590.94/ 124.80 seconds. +--executable xvtran finished with status 0 in 124.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328886184877 a.u. + E2(AA) = -0.322661854157 a.u. + E2(AB) = -1.498791537334 a.u. + E2(TOT) = -2.144115245648 a.u. + Total MP2 energy = -1715.473001430525 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09187 [ 21 21 183 183]-0.06674 [ 24 15 247 116] 0.06673 +[ 15 24 116 247] 0.06673 [ 24 21 247 183] 0.06657 [ 21 24 183 247] 0.06657 +[ 15 15 116 116]-0.06266 [ 21 15 183 116]-0.05377 [ 15 21 116 183]-0.05377 +[ 24 9 247 28] 0.04909 [ 9 24 28 247] 0.04909 [ 21 9 183 28]-0.04704 +[ 9 21 28 183]-0.04704 [ 9 9 28 28]-0.04268 [ 15 9 116 28]-0.04040 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237449319. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.89/ 27.42 seconds. +--executable xintprc finished with status 0 in 27.68 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144115245648 a.u. + The total correlation energy is -1.681678459172 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13248977E+00. + Largest element of DIIS residual : 0.13248977E+00. + The total correlation energy is -2.098183593940 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16998617E+00. + Largest element of DIIS residual : 0.37392906E-01. + The total correlation energy is -1.921404261755 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49645152E-01. + Largest element of DIIS residual : 0.15647080E-01. + The total correlation energy is -1.918373589553 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15842334E-01. + Largest element of DIIS residual : 0.79512177E-02. + The total correlation energy is -1.942319766194 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43045059E-02. + Largest element of DIIS residual : -0.37979242E-02. + The total correlation energy is -1.943400057405 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31076320E-02. + Largest element of DIIS residual : 0.22038959E-02. + The total correlation energy is -1.942523402111 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26688635E-02. + Largest element of DIIS residual : -0.15431995E-02. + The total correlation energy is -1.943338970990 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74508231E-03. + Largest element of DIIS residual : 0.52665485E-03. + The total correlation energy is -1.943496106545 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72081233E-03. + Largest element of DIIS residual : 0.39027325E-03. + The total correlation energy is -1.943236219330 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34784751E-03. + Largest element of DIIS residual : -0.26461490E-03. + The total correlation energy is -1.943292936926 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20042807E-03. + Largest element of DIIS residual : -0.18206805E-03. + The total correlation energy is -1.943307335437 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15383135E-03. + Largest element of DIIS residual : -0.94685497E-04. + The total correlation energy is -1.943257639510 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10312884E-03. + Largest element of DIIS residual : -0.66211507E-04. + The total correlation energy is -1.943307744913 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.61270747E-04. + Largest element of DIIS residual : -0.29283620E-04. + The total correlation energy is -1.943295393080 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.29224816E-04. + Largest element of DIIS residual : -0.11455501E-04. + The total correlation energy is -1.943282224222 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.19100884E-04. + Largest element of DIIS residual : 0.78442859E-05. + The total correlation energy is -1.943293920476 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15630567E-04. + Largest element of DIIS residual : 0.66603223E-05. + The total correlation energy is -1.943293469854 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10422912E-04. + Largest element of DIIS residual : 0.53818651E-05. + The total correlation energy is -1.943292078322 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.94518612E-05. + Largest element of DIIS residual : 0.30032658E-05. + The total correlation energy is -1.943293350375 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.72336023E-05. + Largest element of DIIS residual : 0.51980464E-05. + The total correlation energy is -1.943292764541 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.30029497E-05. + Largest element of DIIS residual : 0.20916404E-05. + The total correlation energy is -1.943292256321 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.35467366E-05. + Largest element of DIIS residual : 0.16036106E-05. + The total correlation energy is -1.943292996908 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.21337541E-05. + Largest element of DIIS residual : 0.11609926E-05. + The total correlation energy is -1.943292507981 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.86165708E-06. + Largest element of DIIS residual : -0.71963040E-06. + The total correlation energy is -1.943292392882 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.97399493E-06. + Largest element of DIIS residual : 0.52020231E-06. + The total correlation energy is -1.943292565744 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.39858377E-06. + Largest element of DIIS residual : -0.25388907E-06. + The total correlation energy is -1.943292557276 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.28987197E-06. + Largest element of DIIS residual : -0.13735557E-06. + The total correlation energy is -1.943292502749 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.29199704E-06. + Largest element of DIIS residual : -0.10646737E-06. + The total correlation energy is -1.943292641517 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.98614856E-07. + Largest element of DIIS residual : -0.48566704E-07. + Amplitude equations converged in 29iterations. + The total correlation energy is -1.943292601940 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11289 [ 8 32 ] 0.10428 [ 8 29 ]-0.08897 +[ 24 247 ]-0.06362 [ 21 183 ] 0.05943 [ 9 25 ]-0.05445 +[ 22 247 ]-0.05019 [ 12 116 ]-0.04898 [ 8 30 ]-0.04893 +[ 9 28 ] 0.04598 [ 9 29 ]-0.04163 [ 19 183 ]-0.04117 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03799 [ 8 25 ] 0.03697 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904813932. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06534 [ 15 15 116 116]-0.05001 [ 21 21 183 183]-0.04469 +[ 24 15 247 116] 0.04120 [ 15 24 116 247] 0.04120 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03208 [ 21 15 183 116]-0.03145 +[ 15 21 116 183]-0.03145 [ 9 9 28 28]-0.03135 [ 24 8 247 32]-0.02976 +[ 8 24 32 247]-0.02976 [ 21 9 183 28]-0.02927 [ 9 21 28 183]-0.02927 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900514526. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144115245648 -1715.473001430525 DIIS + 1 -1.681678459172 -1715.010564644050 DIIS + 2 -2.098183593940 -1715.427069778817 DIIS + 3 -1.921404261755 -1715.250290446632 DIIS + 4 -1.918373589553 -1715.247259774430 DIIS + 5 -1.942319766194 -1715.271205951072 DIIS + 6 -1.943400057405 -1715.272286242282 DIIS + 7 -1.942523402111 -1715.271409586989 DIIS + 8 -1.943338970990 -1715.272225155867 DIIS + 9 -1.943496106545 -1715.272382291423 DIIS + 10 -1.943236219330 -1715.272122404207 DIIS + 11 -1.943292936926 -1715.272179121803 DIIS + 12 -1.943307335437 -1715.272193520314 DIIS + 13 -1.943257639510 -1715.272143824387 DIIS + 14 -1.943307744913 -1715.272193929790 DIIS + 15 -1.943295393080 -1715.272181577957 DIIS + 16 -1.943282224222 -1715.272168409100 DIIS + 17 -1.943293920476 -1715.272180105354 DIIS + 18 -1.943293469854 -1715.272179654731 DIIS + 19 -1.943292078322 -1715.272178263199 DIIS + 20 -1.943293350375 -1715.272179535253 DIIS + 21 -1.943292764541 -1715.272178949419 DIIS + 22 -1.943292256321 -1715.272178441198 DIIS + 23 -1.943292996908 -1715.272179181785 DIIS + 24 -1.943292507981 -1715.272178692858 DIIS + 25 -1.943292392882 -1715.272178577759 DIIS + 26 -1.943292565744 -1715.272178750622 DIIS + 27 -1.943292557276 -1715.272178742154 DIIS + 28 -1.943292502749 -1715.272178687627 DIIS + 29 -1.943292601940 -1715.272178786817 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272178786817 + E(CCSD + T(CCSD)) = -1715.446576851684 + E(CCSD(T)) = -1715.409704716557 + @CHECKOUT-I, Total execution time (CPU/WALL): 155625.76/ 5089.59 seconds. +--executable xvcc finished with status 0 in 5089.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99255089E-01. + Largest element of DIIS residual : -0.99255089E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10674456E+00. + Largest element of DIIS residual : -0.11533481E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19438269E-01. + Largest element of DIIS residual : 0.11547144E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81615340E-02. + Largest element of DIIS residual : 0.51449726E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80637188E-02. + Largest element of DIIS residual : 0.64658844E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49842650E-02. + Largest element of DIIS residual : 0.33322007E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45557752E-02. + Largest element of DIIS residual : 0.26829163E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23796651E-02. + Largest element of DIIS residual : 0.12914223E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15210874E-02. + Largest element of DIIS residual : 0.65574515E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66366717E-03. + Largest element of DIIS residual : -0.28190393E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31399059E-03. + Largest element of DIIS residual : -0.21608714E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17418367E-03. + Largest element of DIIS residual : -0.15107612E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11802528E-03. + Largest element of DIIS residual : -0.10712474E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85641115E-04. + Largest element of DIIS residual : 0.72480516E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56200370E-04. + Largest element of DIIS residual : 0.60767749E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63089640E-04. + Largest element of DIIS residual : 0.64551986E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47254901E-04. + Largest element of DIIS residual : 0.35678973E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47318407E-04. + Largest element of DIIS residual : 0.34237113E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32359733E-04. + Largest element of DIIS residual : 0.18545743E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23113685E-04. + Largest element of DIIS residual : 0.98207392E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12037875E-04. + Largest element of DIIS residual : 0.50945489E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44783435E-05. + Largest element of DIIS residual : 0.27270560E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31455109E-05. + Largest element of DIIS residual : 0.19316566E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15118513E-05. + Largest element of DIIS residual : 0.14777901E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15422772E-05. + Largest element of DIIS residual : 0.11795843E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11020560E-05. + Largest element of DIIS residual : 0.11110656E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10734668E-05. + Largest element of DIIS residual : 0.86722781E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.81924281E-06. + Largest element of DIIS residual : 0.52679265E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56971096E-06. + Largest element of DIIS residual : 0.33917487E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27735620E-06. + Largest element of DIIS residual : 0.10558777E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16613754E-06. + Largest element of DIIS residual : 0.90641947E-07. + Amplitude equations converged in 31 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8206.31/ 399.15 seconds. +--executable xlambda finished with status 0 in 399.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.030 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328886184877319 0.0000000000D+00 + + + calling reload -8935111659581 -8935111659889 -8935111551803 -8935111456939 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000810 + E(SCF)= -1713.328886184877319 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080400721 -7110.5532639033 A1 A1 (1) + 2 2 -31.8798751665 -867.4955058991 A1 A1 (1) + 3 109 -27.3704501488 -744.7878128299 B1 B1 (2) + 4 185 -27.3589409268 -744.4746309764 B2 B2 (3) + 5 3 -27.3472087970 -744.1553834949 A1 A1 (1) + 6 110 -20.6763010005 -562.6307538174 E B1 (2) + 7 4 -20.6763006307 -562.6307437567 E A1 (1) + 8 186 -20.6424038473 -561.7083653852 E B2 (3) + 9 5 -20.6424037322 -561.7083622544 E A1 (1) + 10 111 -11.3931521389 -310.0234309870 E B1 (2) + 11 6 -11.3931509875 -310.0233996547 E A1 (1) + 12 187 -11.3714958820 -309.4341342778 E B2 (3) + 13 7 -11.3714951715 -309.4341149429 E A1 (1) + 14 8 -4.0810523483 -111.0510801240 A1 A1 (1) + 15 112 -2.6752253119 -72.7965816439 B1 B1 (2) + 16 188 -2.6680294776 -72.6007730382 B2 B2 (3) + 17 9 -2.6494558624 -72.0953592739 A1 A1 (1) + 18 10 -1.5224957889 -41.4292166375 A1 A1 (1) + 19 113 -1.5223819046 -41.4261176869 B1 B1 (2) + 20 11 -1.4876828409 -40.4819081622 A1 A1 (1) + 21 189 -1.4875482931 -40.4782469307 B2 B2 (3) + 22 12 -0.8444294168 -22.9780926148 A1 A1 (1) + 23 114 -0.8200915848 -22.3158265379 B1 B1 (2) + 24 13 -0.7964032893 -21.6712352460 A1 A1 (1) + 25 190 -0.7943547656 -21.6154920828 B2 B2 (3) + 26 14 -0.7116001721 -19.3636251111 A1 A1 (1) + 27 261 -0.6666241701 -18.1397658765 A2 A2 (4) + 28 191 -0.6622541659 -18.0208520171 B2 B2 (3) + 29 115 -0.6592047604 -17.9378734754 B1 B1 (2) + 30 15 -0.6502933797 -17.6953824775 A1 A1 (1) + 31 116 -0.6484555985 -17.6453739099 B1 B1 (2) + 32 192 -0.6288954974 -17.1131164982 B2 B2 (3) + 33 16 -0.6282133139 -17.0945533425 A1 A1 (1) + 34 262 -0.6195504172 -16.8588239386 A2 A2 (4) + 35 193 -0.6101896447 -16.6041043684 B2 B2 (3) + 36 17 -0.5987662094 -16.2932568920 A1 A1 (1) + 37 117 -0.5971834524 -16.2501878830 B1 B1 (2) + 38 118 -0.4305310277 -11.7153448606 B1 B1 (2) + 39 263 -0.4265017003 -11.6057012874 A2 A2 (4) + 40 18 -0.3524266220 -9.5900159321 A1 A1 (1) + 41 194 -0.3339401889 -9.0869745137 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082330693 0.2240332057 A1 A1 (1) + 43 20 0.0774767163 2.1082486307 A1 A1 (1) + 44 195 0.1017640549 2.7691407150 B2 B2 (3) + 45 119 0.1027884473 2.7970158478 B1 B1 (2) + 46 264 0.1178420743 3.2066458657 A2 A2 (4) + 47 21 0.1210281399 3.2933431173 A1 A1 (1) + 48 120 0.1288574407 3.5063892228 B1 B1 (2) + 49 196 0.1318064433 3.5866356627 B2 B2 (3) + 50 22 0.1576802068 4.2906965629 A1 A1 (1) + 51 121 0.1746223915 4.7517168461 B1 B1 (2) + 52 197 0.1790212595 4.8714161279 B2 B2 (3) + 53 265 0.2252023723 6.1280680948 A2 A2 (4) + 54 23 0.2614506268 7.1144332464 A1 A1 (1) + 55 24 0.2737829841 7.4500137482 A1 A1 (1) + 56 198 0.2842667528 7.7352915970 B2 B2 (3) + 57 25 0.3533273630 9.6145263410 A1 A1 (1) + 58 26 0.3884437529 10.5700918902 A1 A1 (1) + 59 122 0.3937951241 10.7157101022 B1 B1 (2) + 60 199 0.4218375300 11.4787827617 B2 B2 (3) + 61 266 0.4225659722 11.4986046821 A2 A2 (4) + 62 123 0.4267507736 11.6124789158 B1 B1 (2) + 63 27 0.4294439406 11.6857637166 A1 A1 (1) + 64 124 0.4556930966 12.4000395644 B1 B1 (2) + 65 28 0.4688614315 12.7583681739 A1 A1 (1) + 66 267 0.4706893203 12.8081075559 A2 A2 (4) + 67 200 0.4817380736 13.1087594195 B2 B2 (3) + 68 29 0.5158146454 14.0360300780 A1 A1 (1) + 69 201 0.5306186336 14.4388670791 B2 B2 (3) + 70 125 0.5457954213 14.8518484667 B1 B1 (2) + 71 30 0.5695628634 15.4985934470 A1 A1 (1) + 72 126 0.5791475276 15.7594054187 B1 B1 (2) + 73 31 0.6018032832 16.3758998718 A1 A1 (1) + 74 268 0.6157040807 16.7541598021 A2 A2 (4) + 75 32 0.6581867293 17.9101714407 A1 A1 (1) + 76 202 0.6600539533 17.9609811874 B2 B2 (3) + 77 203 0.6919883014 18.8299589775 B2 B2 (3) + 78 127 0.7196774013 19.5834176909 B1 B1 (2) + 79 33 0.7210875982 19.6217910983 A1 A1 (1) + 80 128 0.7482933699 20.3620977848 B1 B1 (2) + 81 204 0.7718743390 21.0037685740 B2 B2 (3) + 82 34 0.7722842780 21.0149235827 A1 A1 (1) + 83 35 0.7899962072 21.4968896784 A1 A1 (1) + 84 205 0.8232018058 22.4004599523 B2 B2 (3) + 85 129 0.8330230101 22.6677085089 B1 B1 (2) + 86 269 0.8414647902 22.8974210240 A2 A2 (4) + 87 36 0.8470758246 23.0501050331 A1 A1 (1) + 88 270 0.8709497931 23.6997487418 A2 A2 (4) + 89 206 0.8848653112 24.0784092410 B2 B2 (3) + 90 130 0.8864130618 24.1205256757 B1 B1 (2) + 91 271 0.8891822701 24.1958796654 A2 A2 (4) + 92 37 0.8923659152 24.2825110509 A1 A1 (1) + 93 38 0.8993803852 24.4733844831 A1 A1 (1) + 94 207 0.9102275526 24.7685509164 B2 B2 (3) + 95 131 0.9405270920 25.5930432980 B1 B1 (2) + 96 208 0.9475901178 25.7852380017 B2 B2 (3) + 97 39 0.9755311407 26.5455518894 A1 A1 (1) + 98 132 0.9771351234 26.5891984767 B1 B1 (2) + 99 272 1.0076834048 27.4204594732 A2 A2 (4) + 100 133 1.0828295225 29.4652892934 B1 B1 (2) + 101 209 1.0961758927 29.8284624889 B2 B2 (3) + 102 40 1.0966487717 29.8413301815 A1 A1 (1) + 103 41 1.1185798942 30.4381063648 A1 A1 (1) + 104 273 1.1385692464 30.9820442919 A2 A2 (4) + 105 42 1.1571304054 31.4871191043 A1 A1 (1) + 106 210 1.1757812603 31.9946346695 B2 B2 (3) + 107 134 1.1966319854 32.5620117438 B1 B1 (2) + 108 211 1.2751359850 34.6982141743 B2 B2 (3) + 109 135 1.2822149792 34.8908433997 B1 B1 (2) + 110 43 1.3027214111 35.4488517802 A1 A1 (1) + 111 44 1.3455812093 36.6151261817 A1 A1 (1) + 112 212 1.4377079012 39.1220209167 B2 B2 (3) + 113 45 1.4531547984 39.5423523589 A1 A1 (1) + 114 274 1.4645790373 39.8532217029 A2 A2 (4) + 115 136 1.4823435368 40.3366183100 B1 B1 (2) + 116 46 1.5073630344 41.0174334530 A1 A1 (1) + 117 213 1.5076654811 41.0256634459 B2 B2 (3) + 118 137 1.5183642001 41.3167903908 B1 B1 (2) + 119 47 1.6680146664 45.3889866051 A1 A1 (1) + 120 138 1.7007834256 46.2806698749 B1 B1 (2) + 121 275 1.7555513561 47.7709810299 A2 A2 (4) + 122 214 1.7647872923 48.0223036312 B2 B2 (3) + 123 48 1.7983518522 48.9356417392 A1 A1 (1) + 124 276 1.8121710987 49.3116825525 A2 A2 (4) + 125 139 1.8167000016 49.4349202668 B1 B1 (2) + 126 49 1.8391608589 50.0461112659 A1 A1 (1) + 127 140 1.8612134244 50.6461920798 B1 B1 (2) + 128 277 1.8693652499 50.8680145307 A2 A2 (4) + 129 215 1.8722331463 50.9460539581 B2 B2 (3) + 130 216 1.9068837464 51.8889447221 B2 B2 (3) + 131 50 1.9167389425 52.1571182418 A1 A1 (1) + 132 51 2.0174034120 54.8963377167 A1 A1 (1) + 133 217 2.1576354644 58.7122458601 B2 B2 (3) + 134 141 2.1924462202 59.6594946806 B1 B1 (2) + 135 52 2.1988827218 59.8346407945 A1 A1 (1) + 136 218 2.2336579193 60.7809220277 B2 B2 (3) + 137 278 2.2626329074 61.5693715374 A2 A2 (4) + 138 142 2.2707356934 61.7898595540 B1 B1 (2) + 139 53 2.2798512601 62.0379067334 A1 A1 (1) + 140 279 2.3038055010 62.6897347673 A2 A2 (4) + 141 143 2.3260113920 63.2939877796 B1 B1 (2) + 142 54 2.3323620303 63.4667974336 A1 A1 (1) + 143 219 2.3376327985 63.6102223276 B2 B2 (3) + 144 144 2.3743274505 64.6087345726 B1 B1 (2) + 145 280 2.3961502290 65.2025625643 A2 A2 (4) + 146 55 2.3992542755 65.2870279641 A1 A1 (1) + 147 220 2.4007347365 65.3273133560 B2 B2 (3) + 148 56 2.4394428533 66.3806147644 A1 A1 (1) + 149 221 2.4667242770 67.1229800429 B2 B2 (3) + 150 145 2.4731443074 67.2976779526 B1 B1 (2) + 151 57 2.4966699196 67.9378424054 A1 A1 (1) + 152 281 2.5011761774 68.0604639138 A2 A2 (4) + 153 146 2.5094942903 68.2868112723 B1 B1 (2) + 154 58 2.5287739844 68.8114384206 A1 A1 (1) + 155 222 2.5292926513 68.8255520648 B2 B2 (3) + 156 59 2.6587471208 72.3481872689 A1 A1 (1) + 157 147 2.6759259537 72.8156470766 B1 B1 (2) + 158 282 2.7199803889 74.0144292038 A2 A2 (4) + 159 60 2.7414359494 74.5982646844 A1 A1 (1) + 160 223 2.7823665984 75.7120442673 B2 B2 (3) + 161 148 2.7933104491 76.0098415855 B1 B1 (2) + 162 61 2.8239516252 76.8436303760 A1 A1 (1) + 163 224 2.8291209146 76.9842938914 B2 B2 (3) + 164 283 2.8812536075 78.4028965876 A2 A2 (4) + 165 225 2.8847374958 78.4976980052 B2 B2 (3) + 166 62 2.8999457871 78.9115366524 A1 A1 (1) + 167 149 2.9109738902 79.2116265939 B1 B1 (2) + 168 63 2.9178001532 79.3973786522 A1 A1 (1) + 169 226 2.9298538168 79.7253755153 B2 B2 (3) + 170 284 2.9354942680 79.8788599956 A2 A2 (4) + 171 150 2.9425972520 80.0721420151 B1 B1 (2) + 172 227 3.0053920647 81.7808757391 B2 B2 (3) + 173 228 3.0943654977 84.2019659388 B2 B2 (3) + 174 64 3.1258226409 85.0579583210 A1 A1 (1) + 175 285 3.1299864476 85.1712612638 A2 A2 (4) + 176 151 3.1346078761 85.2970167250 B1 B1 (2) + 177 152 3.1379876619 85.3889853734 B1 B1 (2) + 178 65 3.1545932590 85.8408466428 A1 A1 (1) + 179 229 3.1720492951 86.3158495321 B2 B2 (3) + 180 153 3.1960922813 86.9700924481 B1 B1 (2) + 181 286 3.1974504863 87.0070510841 A2 A2 (4) + 182 66 3.2223885000 87.6856489385 A1 A1 (1) + 183 230 3.2503582779 88.4467452879 B2 B2 (3) + 184 154 3.2798802681 89.2500794820 B1 B1 (2) + 185 287 3.2816369473 89.2978811533 A2 A2 (4) + 186 67 3.2984213923 89.7546091210 A1 A1 (1) + 187 288 3.3254104497 90.4890187088 A2 A2 (4) + 188 68 3.3351800618 90.7548633703 A1 A1 (1) + 189 155 3.3574882882 91.3619010712 B1 B1 (2) + 190 156 3.3684709732 91.6607551248 B1 B1 (2) + 191 231 3.3689586648 91.6740258875 B2 B2 (3) + 192 289 3.3720755604 91.7588409278 A2 A2 (4) + 193 69 3.3782544502 91.9269770659 A1 A1 (1) + 194 70 3.4443445849 93.7253810605 A1 A1 (1) + 195 232 3.4548432231 94.0110635304 B2 B2 (3) + 196 290 3.5153346327 95.6571184694 A2 A2 (4) + 197 71 3.5515842946 96.6435219182 A1 A1 (1) + 198 157 3.5621195399 96.9302005182 B1 B1 (2) + 199 233 3.6107523972 98.2535678422 B2 B2 (3) + 200 72 3.6137640511 98.3355191127 A1 A1 (1) + 201 158 3.7365642815 101.6770832637 B1 B1 (2) + 202 234 3.7499188617 102.0404798659 B2 B2 (3) + 203 73 3.7945654219 103.2553745314 A1 A1 (1) + 204 159 3.8421367381 104.5498558566 B1 B1 (2) + 205 291 3.8785705778 105.5412710356 A2 A2 (4) + 206 235 3.8915576479 105.8946671802 B2 B2 (3) + 207 74 3.8988855330 106.0940690714 A1 A1 (1) + 208 160 3.9569173503 107.6731951022 B1 B1 (2) + 209 75 3.9812809062 108.3361611613 A1 A1 (1) + 210 76 4.0566651751 110.3874714050 A1 A1 (1) + 211 236 4.0757125779 110.9057775845 B2 B2 (3) + 212 237 4.0883335759 111.2492124005 B2 B2 (3) + 213 292 4.1050812661 111.7049402200 A2 A2 (4) + 214 161 4.1082348761 111.7907543109 B1 B1 (2) + 215 77 4.1157822852 111.9961297524 A1 A1 (1) + 216 162 4.5740522047 124.4662882326 B1 B1 (2) + 217 78 4.6217013124 125.7628863726 A1 A1 (1) + 218 238 4.6324608672 126.0556687434 B2 B2 (3) + 219 79 4.6369449062 126.1776856468 A1 A1 (1) + 220 293 4.6489102615 126.5032795168 A2 A2 (4) + 221 163 4.6708891466 127.1013553863 B1 B1 (2) + 222 239 4.6736158829 127.1755536551 B2 B2 (3) + 223 294 4.6827163011 127.4231886235 A2 A2 (4) + 224 80 4.8485054040 131.9345394643 A1 A1 (1) + 225 164 4.8769902527 132.7096516035 B1 B1 (2) + 226 81 4.9264678342 134.0560050447 A1 A1 (1) + 227 240 4.9714828272 135.2809252769 B2 B2 (3) + 228 82 5.0448529788 137.2774286033 A1 A1 (1) + 229 241 5.1004000747 138.7889419251 B2 B2 (3) + 230 83 5.1562363803 140.3083250467 A1 A1 (1) + 231 165 5.3434794551 145.4034681441 B1 B1 (2) + 232 166 5.5013103123 149.6982641098 B1 B1 (2) + 233 295 5.5094646314 149.9201544131 A2 A2 (4) + 234 242 5.5096448141 149.9250574333 B2 B2 (3) + 235 84 5.5102667462 149.9419810663 A1 A1 (1) + 236 167 5.5150578141 150.0723526528 B1 B1 (2) + 237 243 5.5382549210 150.7035780219 B2 B2 (3) + 238 85 5.5386770626 150.7150650794 A1 A1 (1) + 239 296 5.5389265973 150.7218552649 A2 A2 (4) + 240 168 5.5463675195 150.9243330499 B1 B1 (2) + 241 86 5.6626011291 154.0872103651 A1 A1 (1) + 242 297 5.7682366078 156.9616978772 A2 A2 (4) + 243 244 5.8566377195 159.3672144195 B2 B2 (3) + 244 169 5.9040675313 160.6578452133 B1 B1 (2) + 245 298 5.9076414412 160.7550962451 A2 A2 (4) + 246 87 5.9205626059 161.1066990135 A1 A1 (1) + 247 299 5.9278663095 161.3054428912 A2 A2 (4) + 248 245 5.9326198440 161.4347931406 B2 B2 (3) + 249 88 5.9395671282 161.6238383560 A1 A1 (1) + 250 170 5.9439596205 161.7433641476 B1 B1 (2) + 251 246 6.0433173875 164.4470264402 B2 B2 (3) + 252 89 6.3643711691 173.1833439820 A1 A1 (1) + 253 300 6.7330357784 183.2152180109 A2 A2 (4) + 254 90 6.7421740344 183.4638825993 A1 A1 (1) + 255 171 6.7424954225 183.4726280150 B1 B1 (2) + 256 247 6.7444088325 183.5246945462 B2 B2 (3) + 257 301 6.7455917376 183.5568830314 A2 A2 (4) + 258 172 6.7617025031 183.9952792495 B1 B1 (2) + 259 302 6.7695499756 184.2088198325 A2 A2 (4) + 260 173 6.7729308408 184.3008178518 B1 B1 (2) + 261 248 6.7789844353 184.4655445324 B2 B2 (3) + 262 91 6.7822928940 184.5555722707 A1 A1 (1) + 263 92 6.8065466870 185.2155515308 A1 A1 (1) + 264 249 6.8152027423 185.4510947708 B2 B2 (3) + 265 93 6.8320569775 185.9097218244 A1 A1 (1) + 266 174 6.8348286462 185.9851427654 B1 B1 (2) + 267 250 6.8741617720 187.0554515327 B2 B2 (3) + 268 94 6.9603563857 189.4009262112 A1 A1 (1) + 269 175 6.9642064061 189.5056905919 B1 B1 (2) + 270 303 6.9946919945 190.3352456281 A2 A2 (4) + 271 251 7.0154097337 190.8990039721 B2 B2 (3) + 272 95 7.0807205044 192.6762003946 A1 A1 (1) + 273 96 7.2620683109 197.6109250857 A1 A1 (1) + 274 176 7.2674463968 197.7572702412 B1 B1 (2) + 275 304 7.2700909724 197.8292328030 A2 A2 (4) + 276 252 7.2726075471 197.8977122817 B2 B2 (3) + 277 305 7.3004934767 198.6565270030 A2 A2 (4) + 278 177 7.3008459296 198.6661177349 B1 B1 (2) + 279 97 7.3017843609 198.6916537486 A1 A1 (1) + 280 253 7.3132812919 199.0045011469 B2 B2 (3) + 281 98 7.4632722837 203.0859635306 A1 A1 (1) + 282 178 7.4943460523 203.9315237613 B1 B1 (2) + 283 254 7.5119321106 204.4100647365 B2 B2 (3) + 284 99 7.5361066015 205.0678860755 A1 A1 (1) + 285 100 7.9813726470 217.1841911546 A1 A1 (1) + 286 101 8.0308698818 218.5310793901 A1 A1 (1) + 287 255 8.0587977049 219.2910340910 B2 B2 (3) + 288 179 8.2482274104 224.4456784354 B1 B1 (2) + 289 256 9.0161406454 245.3416598892 B2 B2 (3) + 290 306 9.0194172029 245.4308195521 A2 A2 (4) + 291 102 9.0264751239 245.6228753470 A1 A1 (1) + 292 180 9.0799691168 247.0785208980 B1 B1 (2) + 293 181 9.1634735924 249.3507931993 B1 B1 (2) + 294 307 9.1645321284 249.3795974279 A2 A2 (4) + 295 103 9.2001083195 250.3476748046 A1 A1 (1) + 296 257 9.2922634524 252.8553434573 B2 B2 (3) + 297 104 9.4433691398 256.9671382510 A1 A1 (1) + 298 182 9.6088409375 261.4698547803 B1 B1 (2) + 299 308 9.6685227945 263.0938806715 A2 A2 (4) + 300 105 9.7683039969 265.8090652271 A1 A1 (1) + 301 258 9.8025072041 266.7397818124 B2 B2 (3) + 302 259 10.0614886603 273.7870255090 B2 B2 (3) + 303 106 10.1803886570 277.0224589072 A1 A1 (1) + 304 183 10.2829320110 279.8128054261 B1 B1 (2) + 305 107 14.5399874705 395.6531736905 A1 A1 (1) + 306 108 14.6047772846 397.4161941620 A1 A1 (1) + 307 260 14.6427300131 398.4489404079 B2 B2 (3) + 308 184 14.9905218616 407.9128377423 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.66/ 3.14 seconds. +--executable xvscf finished with status 0 in 3.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934955 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974908 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489526 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602765 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080401 1 155 2.2707357 2 + 2 -31.8798752 1 156 2.3260114 2 + 3 -27.3472088 1 157 2.3743275 2 + 4 -20.6763006 1 158 2.4731443 2 + 5 -20.6424037 1 159 2.5094943 2 + 6 -11.3931510 1 160 2.6759260 2 + 7 -11.3714952 1 161 2.7933104 2 + 8 -4.0810523 1 162 2.9109739 2 + 9 -2.6494559 1 163 2.9425973 2 + 10 -1.5224958 1 164 3.1346079 2 + 11 -1.4876828 1 165 3.1379877 2 + 12 -0.8444294 1 166 3.1960923 2 + 13 -0.7964033 1 167 3.2798803 2 + 14 -0.7116002 1 168 3.3574883 2 + 15 -0.6502934 1 169 3.3684710 2 + 16 -0.6282133 1 170 3.5621195 2 + 17 -0.5987662 1 171 3.7365643 2 + 18 -0.3524266 1 172 3.8421367 2 + 19 -27.3704501 2 173 3.9569174 2 + 20 -20.6763010 2 174 4.1082349 2 + 21 -11.3931521 2 175 4.5740522 2 + 22 -2.6752253 2 176 4.6708891 2 + 23 -1.5223819 2 177 4.8769903 2 + 24 -0.8200916 2 178 5.3434795 2 + 25 -0.6592048 2 179 5.5013103 2 + 26 -0.6484556 2 180 5.5150578 2 + 27 -0.5971835 2 181 5.5463675 2 + 28 -0.4305310 2 182 5.9040675 2 + 29 -27.3589409 3 183 5.9439596 2 + 30 -20.6424038 3 184 6.7424954 2 + 31 -11.3714959 3 185 6.7617025 2 + 32 -2.6680295 3 186 6.7729308 2 + 33 -1.4875483 3 187 6.8348286 2 + 34 -0.7943548 3 188 6.9642064 2 + 35 -0.6622542 3 189 7.2674464 2 + 36 -0.6288955 3 190 7.3008459 2 + 37 -0.6101896 3 191 7.4943461 2 + 38 -0.3339402 3 192 8.2482274 2 + 39 -0.6666242 4 193 9.0799691 2 + 40 -0.6195504 4 194 9.1634736 2 + 41 -0.4265017 4 195 9.6088409 2 + 42 0.0082331 1 196 10.2829320 2 + 43 0.0774767 1 197 14.9905219 2 + 44 0.1210281 1 198 0.1017641 3 + 45 0.1576802 1 199 0.1318064 3 + 46 0.2614506 1 200 0.1790213 3 + 47 0.2737830 1 201 0.2842668 3 + 48 0.3533274 1 202 0.4218375 3 + 49 0.3884438 1 203 0.4817381 3 + 50 0.4294439 1 204 0.5306186 3 + 51 0.4688614 1 205 0.6600540 3 + 52 0.5158146 1 206 0.6919883 3 + 53 0.5695629 1 207 0.7718743 3 + 54 0.6018033 1 208 0.8232018 3 + 55 0.6581867 1 209 0.8848653 3 + 56 0.7210876 1 210 0.9102276 3 + 57 0.7722843 1 211 0.9475901 3 + 58 0.7899962 1 212 1.0961759 3 + 59 0.8470758 1 213 1.1757813 3 + 60 0.8923659 1 214 1.2751360 3 + 61 0.8993804 1 215 1.4377079 3 + 62 0.9755311 1 216 1.5076655 3 + 63 1.0966488 1 217 1.7647873 3 + 64 1.1185799 1 218 1.8722331 3 + 65 1.1571304 1 219 1.9068837 3 + 66 1.3027214 1 220 2.1576355 3 + 67 1.3455812 1 221 2.2336579 3 + 68 1.4531548 1 222 2.3376328 3 + 69 1.5073630 1 223 2.4007347 3 + 70 1.6680147 1 224 2.4667243 3 + 71 1.7983519 1 225 2.5292927 3 + 72 1.8391609 1 226 2.7823666 3 + 73 1.9167389 1 227 2.8291209 3 + 74 2.0174034 1 228 2.8847375 3 + 75 2.1988827 1 229 2.9298538 3 + 76 2.2798513 1 230 3.0053921 3 + 77 2.3323620 1 231 3.0943655 3 + 78 2.3992543 1 232 3.1720493 3 + 79 2.4394429 1 233 3.2503583 3 + 80 2.4966699 1 234 3.3689587 3 + 81 2.5287740 1 235 3.4548432 3 + 82 2.6587471 1 236 3.6107524 3 + 83 2.7414359 1 237 3.7499189 3 + 84 2.8239516 1 238 3.8915576 3 + 85 2.8999458 1 239 4.0757126 3 + 86 2.9178002 1 240 4.0883336 3 + 87 3.1258226 1 241 4.6324609 3 + 88 3.1545933 1 242 4.6736159 3 + 89 3.2223885 1 243 4.9714828 3 + 90 3.2984214 1 244 5.1004001 3 + 91 3.3351801 1 245 5.5096448 3 + 92 3.3782545 1 246 5.5382549 3 + 93 3.4443446 1 247 5.8566377 3 + 94 3.5515843 1 248 5.9326198 3 + 95 3.6137641 1 249 6.0433174 3 + 96 3.7945654 1 250 6.7444088 3 + 97 3.8988855 1 251 6.7789844 3 + 98 3.9812809 1 252 6.8152027 3 + 99 4.0566652 1 253 6.8741618 3 + 100 4.1157823 1 254 7.0154097 3 + 101 4.6217013 1 255 7.2726075 3 + 102 4.6369449 1 256 7.3132813 3 + 103 4.8485054 1 257 7.5119321 3 + 104 4.9264678 1 258 8.0587977 3 + 105 5.0448530 1 259 9.0161406 3 + 106 5.1562364 1 260 9.2922635 3 + 107 5.5102667 1 261 9.8025072 3 + 108 5.5386771 1 262 10.0614887 3 + 109 5.6626011 1 263 14.6427300 3 + 110 5.9205626 1 264 0.1178421 4 + 111 5.9395671 1 265 0.2252024 4 + 112 6.3643712 1 266 0.4225660 4 + 113 6.7421740 1 267 0.4706893 4 + 114 6.7822929 1 268 0.6157041 4 + 115 6.8065467 1 269 0.8414648 4 + 116 6.8320570 1 270 0.8709498 4 + 117 6.9603564 1 271 0.8891823 4 + 118 7.0807205 1 272 1.0076834 4 + 119 7.2620683 1 273 1.1385692 4 + 120 7.3017844 1 274 1.4645790 4 + 121 7.4632723 1 275 1.7555514 4 + 122 7.5361066 1 276 1.8121711 4 + 123 7.9813726 1 277 1.8693652 4 + 124 8.0308699 1 278 2.2626329 4 + 125 9.0264751 1 279 2.3038055 4 + 126 9.2001083 1 280 2.3961502 4 + 127 9.4433691 1 281 2.5011762 4 + 128 9.7683040 1 282 2.7199804 4 + 129 10.1803887 1 283 2.8812536 4 + 130 14.5399875 1 284 2.9354943 4 + 131 14.6047773 1 285 3.1299864 4 + 132 0.1027884 2 286 3.1974505 4 + 133 0.1288574 2 287 3.2816369 4 + 134 0.1746224 2 288 3.3254104 4 + 135 0.3937951 2 289 3.3720756 4 + 136 0.4267508 2 290 3.5153346 4 + 137 0.4556931 2 291 3.8785706 4 + 138 0.5457954 2 292 4.1050813 4 + 139 0.5791475 2 293 4.6489103 4 + 140 0.7196774 2 294 4.6827163 4 + 141 0.7482934 2 295 5.5094646 4 + 142 0.8330230 2 296 5.5389266 4 + 143 0.8864131 2 297 5.7682366 4 + 144 0.9405271 2 298 5.9076414 4 + 145 0.9771351 2 299 5.9278663 4 + 146 1.0828295 2 300 6.7330358 4 + 147 1.1966320 2 301 6.7455917 4 + 148 1.2822150 2 302 6.7695500 4 + 149 1.4823435 2 303 6.9946920 4 + 150 1.5183642 2 304 7.2700910 4 + 151 1.7007834 2 305 7.3004935 4 + 152 1.8167000 2 306 9.0194172 4 + 153 1.8612134 2 307 9.1645321 4 + 154 2.1924462 2 308 9.6685228 4 +------------------------------------------------------------------------ + -261.30804007205535 -31.879875166474992 -27.347208796994238 -20.676300630740329 -20.642403732196982 -11.393150987491879 -11.371495171498058 -4.0810523482626166 -2.6494558624279967 -1.5224957889322979 -1.4876828409320886 -0.84442941680075823 -0.79640328929485005 -0.71160017212077165 -0.65029337970057188 -0.62821331393596558 -0.59876620943907577 -0.35242662201705738 -27.370450148810235 -20.676301000462416 -11.393152138930741 -2.6752253119163107 -1.5223819045869393 -0.82009158482973987 -0.65920476043847298 -0.64845559854438695 -0.59718345238420223 -0.43053102771091162 -27.358940926773354 -20.642403847253455 -11.371495882043263 -2.6680294776248985 -1.4875482931408617 -0.79435476561704510 -0.66225416591871655 -0.62889549739625084 -0.61018964469050796 -0.33394018893090882 -0.66662417010564057 -0.61955041722098503 -0.42650170029186879 8.2330693160113811E-003 7.7476716259627348E-002 0.12102813990927294 0.15768020684092374 0.26145062681371906 0.27378298408069901 0.35332736302703643 0.38844375292493322 0.42944394060332836 0.46886143149462589 0.51581464535236132 0.56956286342344020 0.60180328324610166 0.65818672933408084 0.72108759815140233 0.77228427800931720 0.78999620719142494 0.84707582463914288 0.89236591517295427 0.89938038516240548 0.97553114074351732 1.0966487716856153 1.1185798942068292 1.1571304053675608 1.3027214110779453 1.3455812092861850 1.4531547984046647 1.5073630344351945 1.6680146664336026 1.7983518522312218 1.8391608589031176 1.9167389424912447 2.0174034120127504 2.1988827217999276 2.2798512600960876 2.3323620302827908 2.3992542754782185 2.4394428533302417 2.4966699195955289 2.5287739843694563 2.6587471208428024 2.7414359493526952 2.8239516251860191 2.8999457871161525 2.9178001531608748 3.1258226408674528 3.1545932590416648 3.2223885000443255 3.2984213923116141 3.3351800618247744 3.3782544501552283 3.4443445848650458 3.5515842946142322 3.6137640511406421 3.7945654218880569 3.8988855330098944 3.9812809061835792 4.0566651750955804 4.1157822851582413 4.6217013124218225 4.6369449061818306 4.8485054039669730 4.9264678342172941 5.0448529788197440 5.1562363803489388 5.5102667461692505 5.5386770626065154 5.6626011290958909 5.9205626059239371 5.9395671282204878 6.3643711690910969 6.7421740343893424 6.7822928940370275 6.8065466870317008 6.8320569774619520 6.9603563856728750 7.0807205044426116 7.2620683109293385 7.3017843608998678 7.4632722837095358 7.5361066014565674 7.9813726469561637 8.0308698818355833 9.0264751238983791 9.2001083195421902 9.4433691398068689 9.7683039968892729 10.180388657018948 14.539987470482258 14.604777284567206 0.10278844727166150 0.12885744070029942 0.17462239152731249 0.39379512407448120 0.42675077356835422 0.45569309660425711 0.54579542129027647 0.57914752760217714 0.71967740129447877 0.74829336992683781 0.83302301010301782 0.88641306181042789 0.94052709198133355 0.97713512340859476 1.0828295224948368 1.1966319854135501 1.2822149791806916 1.4823435367878439 1.5183642001390971 1.7007834256189704 1.8167000016186388 1.8612134243716647 2.1924462201569974 2.2707356934317042 2.3260113919689984 2.3743274504964815 2.4731443074166353 2.5094942902566024 2.6759259537172757 2.7933104490943572 2.9109738902102507 2.9425972519671189 3.1346078760914682 3.1379876619342264 3.1960922812934371 3.2798802681221249 3.3574882881974619 3.3684709732474825 3.5621195399498600 3.7365642815381950 3.8421367381342835 3.9569173503392605 4.1082348761025314 4.5740522046580852 4.6708891465743267 4.8769902526718534 5.3434794551483256 5.5013103122773330 5.5150578141050337 5.5463675194823177 5.9040675312844604 5.9439596205036898 6.7424954225240032 6.7617025031325930 6.7729308408408118 6.8348286462122623 6.9642064060561530 7.2674463967597331 7.3008459296069352 7.4943460522961454 8.2482274104211815 9.0799691168219105 9.1634735924274189 9.6088409375152537 10.282932010950727 14.990521861607540 0.10176405492874041 0.13180644328072816 0.17902125946014968 0.28426675275037555 0.42183753001304819 0.48173807361583793 0.53061863363761108 0.66005395328080596 0.69198830139196443 0.77187433895668534 0.82320180576647062 0.88486531122154988 0.91022755264978161 0.94759011780808522 1.0961758926544249 1.1757812603330720 1.2751359849765729 1.4377079011975389 1.5076654811276127 1.7647872923362362 1.8722331462978652 1.9068837463850228 2.1576354644313280 2.2336579193441768 2.3376327984689138 2.4007347364766018 2.4667242769750870 2.5292926512795426 2.7823665983607517 2.8291209145739864 2.8847374957512115 2.9298538168135870 3.0053920646711654 3.0943654977416832 3.1720492950795438 3.2503582779238460 3.3689586648313421 3.4548432230915020 3.6107523971821820 3.7499188617456465 3.8915576478993978 4.0757125778646106 4.0883335758853594 4.6324608672203018 4.6736158829414771 4.9714828271803384 5.1004000746662985 5.5096448140648286 5.5382549209871907 5.8566377194727899 5.9326198439647637 6.0433173875394797 6.7444088324515450 6.7789844353318847 6.8152027423490464 6.8741617720446291 7.0154097337106993 7.2726075470933624 7.3132812919364483 7.5119321106087380 8.0587977048959747 9.0161406453599042 9.2922634524078074 9.8025072041150629 10.061488660256545 14.642730013054223 0.11784207434697028 0.22520237228527479 0.42256597222939890 0.47068932025990512 0.61570408074464755 0.84146479021152121 0.87094979308550802 0.88918227014510531 1.0076834047754952 1.1385692464245221 1.4645790372743888 1.7555513561264788 1.8121710986787007 1.8693652499364637 2.2626329074254001 2.3038055010201299 2.3961502289612686 2.5011761773866836 2.7199803889362077 2.8812536075465061 2.9354942680206144 3.1299864476487436 3.1974504862596542 3.2816369473270912 3.3254104496857755 3.3720755603993582 3.5153346326904642 3.8785705777679302 4.1050812660982343 4.6489102614613049 4.6827163011296822 5.5094646313738318 5.5389265973485582 5.7682366078162728 5.9076414411591891 5.9278663094786967 6.7330357783597918 6.7455917375895789 6.7695499756378634 6.9946919945299912 7.2700909724040397 7.3004934766751024 9.0194172028808062 9.1645321284148018 9.6685227944533096 + @CHECKOUT-I, Total execution time (CPU/WALL): 658.70/ 136.95 seconds. +--executable xvtran finished with status 0 in 137.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.52/ 34.33 seconds. +--executable xintprc finished with status 0 in 34.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.55/ 6.67 seconds. +--executable xfillfc finished with status 0 in 6.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98031 1.98021 1.98016 1.96121 1.96115 1.96050 + 1.96024 1.95067 1.93843 1.93816 1.93791 1.93761 1.93697 1.93432 + 1.93152 1.93137 1.93103 1.92833 1.91599 1.89695 1.88745 1.88279 + 1.87751 0.12834 0.11537 0.11269 0.10241 0.08077 0.07710 0.07315 + 0.07036 0.06316 0.02748 0.02644 0.02600 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01467 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00753 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00629 0.00622 0.00586 0.00553 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00293 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1116.21/ 169.54 seconds. +--executable xdens finished with status 0 in 169.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 75.16/ 58.17 seconds. +--executable xanti finished with status 0 in 58.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 905.81/ 29.65 seconds. +--executable xbcktrn finished with status 0 in 29.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2927967172 + C #2 y -2.0454109086 + C #2 z 1.4078524627 + C #3 x 2.7028205043 + C #3 z -0.0742598635 + O #4 y 2.6487510344 + O #4 z -1.7017518770 + O #5 x -3.3171550673 + O #5 z 0.0753625606 + + + FE#1 0.0000000000 0.0000000000 0.2927967172 + C #2 1 0.0000000000 -1.0227054543 0.7039262313 + C #2 2 0.0000000000 1.0227054543 0.7039262313 + C #3 1 1.3514102522 0.0000000000 -0.0371299318 + C #3 2 -1.3514102522 0.0000000000 -0.0371299318 + O #4 1 0.0000000000 1.3243755172 -0.8508759385 + O #4 2 0.0000000000 -1.3243755172 -0.8508759385 + O #5 1 -1.6585775336 0.0000000000 0.0376812803 + O #5 2 1.6585775336 0.0000000000 0.0376812803 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2115269639 + C #2 y -22.5746051850 + C #2 z -1.2297038556 + C #3 x 12.0763647056 + C #3 z -6.3372561078 + O #4 y -93.9624045390 + O #4 z 53.8120442134 + O #5 x 109.4815130456 + O #5 z -7.0335572861 + + + FE#1 0.0000000000 0.0000000000 -39.2115269639 + C #2 1 0.0000000000 -11.2873025925 -0.6148519278 + C #2 2 0.0000000000 11.2873025925 -0.6148519278 + C #3 1 6.0381823528 0.0000000000 -3.1686280539 + C #3 2 -6.0381823528 0.0000000000 -3.1686280539 + O #4 1 0.0000000000 -46.9812022695 26.9060221067 + O #4 2 0.0000000000 46.9812022695 26.9060221067 + O #5 1 54.7407565228 0.0000000000 -3.5167786431 + O #5 2 -54.7407565228 0.0000000000 -3.5167786431 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2227877632 + C #2 y -0.7376770988 + C #2 z 0.5293670119 + C #3 x 0.9972265107 + C #3 z -0.0364228727 + O #4 y 1.1574489471 + O #4 z -0.7478799178 + O #5 x -1.4859024363 + O #5 z 0.0321480153 + + + FE#1 0.0000000000 0.0000000000 0.2227877632 + C #2 1 0.0000000000 -0.3688385494 0.2646835060 + C #2 2 0.0000000000 0.3688385494 0.2646835060 + C #3 1 0.4986132553 0.0000000000 -0.0182114363 + C #3 2 -0.4986132553 0.0000000000 -0.0182114363 + O #4 1 0.0000000000 0.5787244735 -0.3739399589 + O #4 2 0.0000000000 -0.5787244735 -0.3739399589 + O #5 1 -0.7429512182 0.0000000000 0.0160740077 + O #5 2 0.7429512182 0.0000000000 0.0160740077 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01432669 -5.11990865 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 6.01 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.4913659507 + C #2 y 8.1242708521 + C #2 z 2.9757528875 + C #3 x -0.6916936616 + C #3 z 2.3161697888 + O #4 y 52.6592307389 + O #4 z -30.5164054563 + O #5 x -62.1945383473 + O #5 z 3.7331168292 + + + FE#1 0.0000000000 0.0000000000 21.4913659507 + C #2 1 0.0000000000 4.0621354261 1.4878764438 + C #2 2 0.0000000000 -4.0621354261 1.4878764438 + C #3 1 -0.3458468308 0.0000000000 1.1580848944 + C #3 2 0.3458468308 0.0000000000 1.1580848944 + O #4 1 0.0000000000 26.3296153694 -15.2582027281 + O #4 2 0.0000000000 -26.3296153694 -15.2582027281 + O #5 1 -31.0972691737 0.0000000000 1.8665584146 + O #5 2 31.0972691737 0.0000000000 1.8665584146 + + + Evaluation of 2e integral derivatives required 8081.32 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000097930 + C #2 y -0.0000041454 + C #2 z 0.0000200968 + C #3 x 0.0000251467 + C #3 z 0.0000030529 + O #4 y 0.0000124853 + O #4 z -0.0000123406 + O #5 x -0.0000110857 + O #5 z -0.0000010161 + + + FE#1 0.0000000000 0.0000000000 -0.0000097930 + C #2 1 0.0000000000 -0.0000020727 0.0000100484 + C #2 2 0.0000000000 0.0000020727 0.0000100484 + C #3 1 0.0000125733 0.0000000000 0.0000015264 + C #3 2 -0.0000125733 0.0000000000 0.0000015264 + O #4 1 0.0000000000 0.0000062426 -0.0000061703 + O #4 2 0.0000000000 -0.0000062426 -0.0000061703 + O #5 1 -0.0000055429 0.0000000000 -0.0000005081 + O #5 2 0.0000055429 0.0000000000 -0.0000005081 + + + Molecular gradient norm 0.399E-04 + + Total dipole moment + ------------------- + + au Debye + + z -0.69431126 -1.76476350 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8087.30/ 408.66 seconds. +--executable xvdint finished with status 0 in 408.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8996427415264738E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000009792979172 + 0.000000000000000 -0.000002072679102 0.000010048388153 + 0.000000000000000 0.000002072679102 0.000010048388153 + 0.000012573347930 0.000000000000000 0.000001526445608 + -0.000012573347930 0.000000000000000 0.000001526445608 + 0.000000000000000 0.000006242632879 -0.000006170282864 + 0.000000000000000 -0.000006242632879 -0.000006170282864 + -0.000005542871012 0.000000000000000 -0.000000508061282 + 0.000005542871012 0.000000000000000 -0.000000508061282 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000006 + [RC1 ] 3.367375948204117 0.000006186838439 + [AC1 ] 1.126944295393396 -0.000027560924702 + [RC1 ] 3.367375948204117 0.000006186838439 + [AC1 ] 1.126944295393396 -0.000027560924702 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.452008515871598 0.000012526131378 + [AC2 ] 1.598558222235123 -0.000006472075978 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.452008515871598 0.000012526131378 + [AC2 ] 1.598558222235123 -0.000006472075978 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.539218013233217 -0.000008423447631 + [AO1 ] 1.076183063597530 0.000013667829306 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.539218013233217 -0.000008423447631 + [AO1 ] 1.076183063597530 0.000013667829306 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617829777277879 -0.000005528897897 + [AO2 ] 1.595083900965362 0.000003609574179 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.617829777277879 -0.000005528897897 + [AO2 ] 1.595083900965362 0.000003609574179 + [D180 ] 3.141592653589793 0.000000000000000 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.205996 -0.374080 0.228519 0.037593 -0.213613 + AC1 -0.374080 1.201821 -0.095968 0.122025 0.405678 + RC2 0.228519 -0.095968 1.616967 -0.113242 -0.217543 + AC2 0.037593 0.122025 -0.113242 1.273609 -0.023071 + RO1 -0.213613 0.405678 -0.217543 -0.023071 1.222199 + AO1 0.302795 -0.798119 0.061975 -0.038969 -0.326441 + RO2 -0.203928 0.084165 -0.559412 0.072416 0.192707 + AO2 -0.047331 -0.040021 0.087271 -0.762195 0.038942 + + AO1 RO2 AO2 + RC1 0.302795 -0.203928 -0.047331 + AC1 -0.798119 0.084165 -0.040021 + RC2 0.061975 -0.559412 0.087271 + AC2 -0.038969 0.072416 -0.762195 + RO1 -0.326441 0.192707 0.038942 + AO1 0.877301 -0.035888 -0.021092 + RO2 -0.035888 1.499422 -0.053869 + AO2 -0.021092 -0.053869 0.819172 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.003119 0.001799 0.549314 0.007183 0.725905 + AC1 0.621207 0.142977 0.407207 -0.019400 -0.008172 + RC2 -0.003381 0.003495 -0.166103 -0.672800 -0.008905 + AC2 0.078105 -0.594690 -0.105738 -0.027431 -0.015433 + RO1 -0.004974 -0.001456 -0.583729 0.011430 0.686851 + AO1 0.761309 0.116472 -0.347830 -0.004632 0.007770 + RO2 -0.017127 -0.003472 0.145377 -0.738731 0.026801 + AO2 0.167542 -0.782500 0.103952 0.016880 0.011625 + + 6 7 8 + RC1 0.058718 0.184255 0.365861 + AC1 0.280350 -0.372874 -0.458004 + RC2 0.341676 -0.447066 0.450596 + AC2 0.647528 0.437428 -0.132046 + RO1 -0.015858 -0.208214 -0.379123 + AO1 -0.199096 0.341634 0.359753 + RO2 -0.351692 0.389086 -0.396287 + AO2 -0.467272 -0.352632 0.075533 + The eigenvalues of the Hessian matrix: + 0.22132 0.24992 0.82469 0.99484 0.99944 1.79333 + 1.96057 2.67238 + Gradients along Hessian eigenvectors: + -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 + 0.00001 0.00005 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00003. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0000061868 0.0000013799 1.7819386036 1.7819399835 + AC1 -0.0000275609 0.0018151589 64.5691518724 64.5709670312 + RC2 0.0000125261 -0.0000035396 1.8267242295 1.8267206899 + AC2 -0.0000064721 0.0000989109 91.5906394400 91.5907383509 + RO1 -0.0000084234 -0.0000005281 2.9312279244 2.9312273963 + AO1 0.0000136678 0.0007175629 61.6607475276 61.6614650905 + RO2 -0.0000055289 0.0000000595 2.9728274782 2.9728275378 + AO2 0.0000036096 -0.0000006748 91.3915754946 91.3915748198 +-------------------------------------------------------------------------- + Minimum force: 0.000003610 / RMS force: 0.000012738 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264367894 0.0403476766 0.0510343041 + Rotational constants (in MHz): + 792.5551184221 1209.5930835880 1529.9701621548 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.66790334 + X 0 0.00000000 0.00000000 1.69425481 + C 6 -0.00000000 -3.04113960 0.77802482 + C 6 0.00000000 3.04113960 0.77802482 + C 6 3.45067148 -0.00000000 -0.76373111 + C 6 -3.45067148 0.00000000 -0.76373111 + O 8 -0.00000000 -4.87538784 1.96145372 + O 8 0.00000000 4.87538784 1.96145372 + O 8 5.61617303 -0.00000000 -0.80433332 + O 8 -5.61617303 0.00000000 -0.80433332 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78194 1.68075 0.00000 + C [ 4] 1.78194 1.68075 3.21860 0.00000 + C [ 5] 1.82672 2.24192 2.56706 2.56706 0.00000 + C [ 6] 1.82672 2.24192 2.56706 2.56706 3.65203 + O [ 7] 2.93123 2.58382 1.15513 4.23580 3.47421 + O [ 8] 2.93123 2.58382 4.23580 1.15513 3.47421 + O [ 9] 2.97283 3.25280 3.48188 3.48188 1.14614 + O [10] 2.97283 3.25280 3.48188 3.48188 4.79802 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47421 0.00000 + O [ 8] 3.47421 5.15989 0.00000 + O [ 9] 4.79802 4.19889 4.19889 0.00000 + O [10] 1.14614 4.19889 4.19889 5.94390 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0510343041 0.0403476766 0.0264367894 + Rotational constants (in MHz): + 1529.9701621548 1209.5930835880 792.5551184221 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.19/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.667903344550603 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + +Running with 32 threads/proc + + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 586.8392366707 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.52/ 0.12 SECONDS. + @TWOEL-I, 24934942 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 102489512 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 52974886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 82602754 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 263002094. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3538.80/ 151.06 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3541.09/ 151.20 seconds. +--executable xvmol finished with status 0 in 151.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.70/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.017 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.328865496684784 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 1 -1713.328874197032519 0.2387577592D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 2 -1713.328878547347131 0.1517206609D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 3 -1713.328880722516942 0.1288077721D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 4 -1713.328881810192570 0.7471134395D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 5 -1713.328882354057214 0.6190066752D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 6 -1713.328882625986125 0.4654076872D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + applying damping factor of 0.50000000000000000 + 7 -1713.328882761950581 0.3656190482D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.328882898237453 0.2372908355D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 -1713.328882898240636 0.7765443969D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 10 -1713.328882898265647 0.5264531175D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 11 -1713.328882898250185 0.5078135885D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 12 -1713.328882898247457 0.3643946303D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 13 -1713.328882898249731 0.2260803616D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 14 -1713.328882898234724 0.1310106321D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 15 -1713.328882898260190 0.7539554747D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 16 -1713.328882898248821 0.3762052627D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 17 -1713.328882898236088 0.4753285918D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 18 -1713.328882898253823 0.3327404790D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 19 -1713.328882898255188 0.1077082243D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 20 -1713.328882898248366 0.1877903027D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 21 -1713.328882898248821 0.1280505699D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 22 -1713.328882898248821 0.5413428361D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 23 -1713.328882898264737 0.4964330236D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 24 -1713.328882898266102 0.2885768169D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 25 -1713.328882898236543 0.3767137002D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 26 -1713.328882898261554 0.2016062939D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 27 -1713.328882898268830 0.2723556691D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 28 -1713.328882898262918 0.2366141127D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 29 -1713.328882898231996 0.9832577030D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 30 -1713.328882898231996 0.8571672927D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 31 -1713.328882898252459 0.4464372705D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 32 -1713.328882898248366 0.9486293306D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 33 -1713.328882898245183 0.1271618655D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 34 -1713.328882898257916 0.3469267762D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 35 -1713.328882898253369 0.2943632227D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 36 -1713.328882898246093 0.8473829860D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 37 -1713.328882898259280 0.3257283554D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 38 -1713.328882898270649 0.6652140838D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 39 -1713.328882898261099 0.4837124479D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 40 -1713.328882898247002 0.3678440441D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 41 -1713.328882898253823 0.1909988834D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 42 -1713.328882898263828 0.3676796645D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 43 -1713.328882898283382 0.2205633232D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 44 -1713.328882898257916 0.8424767328D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 45 -1713.328882898240181 0.6469028868D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 46 -1713.328882898250640 0.1097214986D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000284 + E(SCF)= -1713.328882898255188 0.2937241561D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080360872 -7110.5531554704 A1 A1 (1) + 2 2 -31.8798703320 -867.4953743460 A1 A1 (1) + 3 109 -27.3704453419 -744.7876820276 B1 B1 (2) + 4 185 -27.3589377909 -744.4745456440 B2 B2 (3) + 5 3 -27.3472024242 -744.1552100830 A1 A1 (1) + 6 110 -20.6762996807 -562.6307179043 E B1 (2) + 7 4 -20.6762993109 -562.6307078431 E A1 (1) + 8 186 -20.6424070520 -561.7084525920 E B2 (3) + 9 5 -20.6424069369 -561.7084494591 E A1 (1) + 10 111 -11.3931520170 -310.0234276688 E B1 (2) + 11 6 -11.3931508654 -310.0233963324 E A1 (1) + 12 187 -11.3714986766 -309.4342103220 E B2 (3) + 13 7 -11.3714979652 -309.4341909636 E A1 (1) + 14 8 -4.0810476021 -111.0509509741 A1 A1 (1) + 15 112 -2.6752210938 -72.7964668639 B1 B1 (2) + 16 188 -2.6680265199 -72.6006925536 B2 B2 (3) + 17 9 -2.6494492349 -72.0951789308 A1 A1 (1) + 18 10 -1.5224920197 -41.4291140703 A1 A1 (1) + 19 113 -1.5223781302 -41.4260149819 B1 B1 (2) + 20 11 -1.4876837023 -40.4819316001 A1 A1 (1) + 21 189 -1.4875491713 -40.4782708265 B2 B2 (3) + 22 12 -0.8444294913 -22.9780946432 A1 A1 (1) + 23 114 -0.8200902538 -22.3157903196 B1 B1 (2) + 24 13 -0.7964042755 -21.6712620815 A1 A1 (1) + 25 190 -0.7943571774 -21.6155577116 B2 B2 (3) + 26 14 -0.7116003082 -19.3636288134 A1 A1 (1) + 27 261 -0.6666225293 -18.1397212274 A2 A2 (4) + 28 191 -0.6622525528 -18.0208081210 B2 B2 (3) + 29 115 -0.6592028930 -17.9378226607 B1 B1 (2) + 30 15 -0.6502906326 -17.6953077261 A1 A1 (1) + 31 116 -0.6484541498 -17.6453344876 B1 B1 (2) + 32 192 -0.6288967259 -17.1131499283 B2 B2 (3) + 33 16 -0.6282129308 -17.0945429180 A1 A1 (1) + 34 262 -0.6195513478 -16.8588492619 A2 A2 (4) + 35 193 -0.6101877674 -16.6040532851 B2 B2 (3) + 36 17 -0.5987674682 -16.2932911458 A1 A1 (1) + 37 117 -0.5971837624 -16.2501963198 B1 B1 (2) + 38 118 -0.4305178285 -11.7149856931 B1 B1 (2) + 39 263 -0.4264973607 -11.6055832009 A2 A2 (4) + 40 18 -0.3524345655 -9.5902320851 A1 A1 (1) + 41 194 -0.3339390362 -9.0869431461 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082296407 0.2239399088 A1 A1 (1) + 43 20 0.0774755883 2.1082179376 A1 A1 (1) + 44 195 0.1017641396 2.7691430192 B2 B2 (3) + 45 119 0.1027885582 2.7970188671 B1 B1 (2) + 46 264 0.1178428632 3.2066673311 A2 A2 (4) + 47 21 0.1210268392 3.2933077220 A1 A1 (1) + 48 120 0.1288604889 3.5064721683 B1 B1 (2) + 49 196 0.1318030189 3.5865424809 B2 B2 (3) + 50 22 0.1576753707 4.2905649646 A1 A1 (1) + 51 121 0.1746174685 4.7515828824 B1 B1 (2) + 52 197 0.1790281414 4.8716033955 B2 B2 (3) + 53 265 0.2252023970 6.1280687666 A2 A2 (4) + 54 23 0.2614543263 7.1145339142 A1 A1 (1) + 55 24 0.2737829898 7.4500139041 A1 A1 (1) + 56 198 0.2842706916 7.7353987776 B2 B2 (3) + 57 25 0.3533279321 9.6145418272 A1 A1 (1) + 58 26 0.3884437465 10.5700917146 A1 A1 (1) + 59 122 0.3937957232 10.7157264066 B1 B1 (2) + 60 199 0.4218413957 11.4788879519 B2 B2 (3) + 61 266 0.4225641481 11.4985550444 A2 A2 (4) + 62 123 0.4267514308 11.6124968008 B1 B1 (2) + 63 27 0.4294386326 11.6856192790 A1 A1 (1) + 64 124 0.4556898450 12.3999510847 B1 B1 (2) + 65 28 0.4688600250 12.7583299007 A1 A1 (1) + 66 267 0.4706952747 12.8082695843 A2 A2 (4) + 67 200 0.4817357673 13.1086966623 B2 B2 (3) + 68 29 0.5158158758 14.0360635614 A1 A1 (1) + 69 201 0.5306157010 14.4387872778 B2 B2 (3) + 70 125 0.5457950958 14.8518396096 B1 B1 (2) + 71 30 0.5695621428 15.4985738385 A1 A1 (1) + 72 126 0.5791465626 15.7593791610 B1 B1 (2) + 73 31 0.6018030264 16.3758928828 A1 A1 (1) + 74 268 0.6157050425 16.7541859740 A2 A2 (4) + 75 32 0.6581865504 17.9101665723 A1 A1 (1) + 76 202 0.6600550241 17.9610103256 B2 B2 (3) + 77 203 0.6919842869 18.8298497382 B2 B2 (3) + 78 127 0.7196780814 19.5834361965 B1 B1 (2) + 79 33 0.7210859215 19.6217454742 A1 A1 (1) + 80 128 0.7482924668 20.3620732084 B1 B1 (2) + 81 204 0.7718760094 21.0038140283 B2 B2 (3) + 82 34 0.7722850452 21.0149444600 A1 A1 (1) + 83 35 0.7900032388 21.4970810174 A1 A1 (1) + 84 205 0.8231957950 22.4002963922 B2 B2 (3) + 85 129 0.8330271331 22.6678207005 B1 B1 (2) + 86 269 0.8414540013 22.8971274437 A2 A2 (4) + 87 36 0.8470764121 23.0501210187 A1 A1 (1) + 88 270 0.8709437041 23.6995830509 A2 A2 (4) + 89 206 0.8848658588 24.0784241426 B2 B2 (3) + 90 130 0.8864140453 24.1205524374 B1 B1 (2) + 91 271 0.8891884729 24.1960484522 A2 A2 (4) + 92 37 0.8923639432 24.2824573896 A1 A1 (1) + 93 38 0.8993807325 24.4733939348 A1 A1 (1) + 94 207 0.9102263137 24.7685172025 B2 B2 (3) + 95 131 0.9405219731 25.5929040073 B1 B1 (2) + 96 208 0.9475886968 25.7851993335 B2 B2 (3) + 97 39 0.9755326380 26.5455926331 A1 A1 (1) + 98 132 0.9771327866 26.5891348895 B1 B1 (2) + 99 272 1.0076876076 27.4205738372 A2 A2 (4) + 100 133 1.0828281288 29.4652513688 B1 B1 (2) + 101 209 1.0961832368 29.8286623331 B2 B2 (3) + 102 40 1.0966480251 29.8413098647 A1 A1 (1) + 103 41 1.1185673200 30.4377642038 A1 A1 (1) + 104 273 1.1385692645 30.9820447849 A2 A2 (4) + 105 42 1.1571170788 31.4867564687 A1 A1 (1) + 106 210 1.1757633986 31.9941486264 B2 B2 (3) + 107 134 1.1966327087 32.5620314258 B1 B1 (2) + 108 211 1.2751476183 34.6985307328 B2 B2 (3) + 109 135 1.2822127259 34.8907820851 B1 B1 (2) + 110 43 1.3027188275 35.4487814771 A1 A1 (1) + 111 44 1.3455798953 36.6150904276 A1 A1 (1) + 112 212 1.4377133853 39.1221701479 B2 B2 (3) + 113 45 1.4531617769 39.5425422526 A1 A1 (1) + 114 274 1.4645822852 39.8533100828 A2 A2 (4) + 115 136 1.4823401980 40.3365274570 B1 B1 (2) + 116 46 1.5073687373 41.0175886348 A1 A1 (1) + 117 213 1.5076690603 41.0257608397 B2 B2 (3) + 118 137 1.5183542568 41.3165198184 B1 B1 (2) + 119 47 1.6679957589 45.3884721062 A1 A1 (1) + 120 138 1.7007834844 46.2806714735 B1 B1 (2) + 121 275 1.7555525587 47.7710137548 A2 A2 (4) + 122 214 1.7647881257 48.0223263073 B2 B2 (3) + 123 48 1.7983535543 48.9356880538 A1 A1 (1) + 124 276 1.8121685195 49.3116123697 A2 A2 (4) + 125 139 1.8167007035 49.4349393671 B1 B1 (2) + 126 49 1.8391637059 50.0461887353 A1 A1 (1) + 127 140 1.8612140196 50.6462082755 B1 B1 (2) + 128 277 1.8693680587 50.8680909609 A2 A2 (4) + 129 215 1.8722224152 50.9457619512 B2 B2 (3) + 130 216 1.9068845437 51.8889664184 B2 B2 (3) + 131 50 1.9167405309 52.1571614651 A1 A1 (1) + 132 51 2.0174036283 54.8963436029 A1 A1 (1) + 133 217 2.1576047053 58.7114088627 B2 B2 (3) + 134 141 2.1924467548 59.6595092287 B1 B1 (2) + 135 52 2.1988815638 59.8346092825 A1 A1 (1) + 136 218 2.2336591539 60.7809556230 B2 B2 (3) + 137 278 2.2626423626 61.5696288249 A2 A2 (4) + 138 142 2.2707201397 61.7894363143 B1 B1 (2) + 139 53 2.2798575082 62.0380767533 A1 A1 (1) + 140 279 2.3038071264 62.6897789949 A2 A2 (4) + 141 143 2.3260124489 63.2940165390 B1 B1 (2) + 142 54 2.3323612687 63.4667767106 A1 A1 (1) + 143 219 2.3376307859 63.6101675623 B2 B2 (3) + 144 144 2.3743273448 64.6087316976 B1 B1 (2) + 145 280 2.3961524643 65.2026233904 A2 A2 (4) + 146 55 2.3992535601 65.2870084972 A1 A1 (1) + 147 220 2.4007311967 65.3272170337 B2 B2 (3) + 148 56 2.4394488862 66.3807789259 A1 A1 (1) + 149 221 2.4667230538 67.1229467586 B2 B2 (3) + 150 145 2.4731437991 67.2976641196 B1 B1 (2) + 151 57 2.4966544604 67.9374217383 A1 A1 (1) + 152 281 2.5011738995 68.0604019306 A2 A2 (4) + 153 146 2.5094933421 68.2867854715 B1 B1 (2) + 154 58 2.5287763130 68.8115017867 A1 A1 (1) + 155 222 2.5292870474 68.8253995751 B2 B2 (3) + 156 59 2.6587413829 72.3480311312 A1 A1 (1) + 157 147 2.6759377681 72.8159685617 B1 B1 (2) + 158 282 2.7199509427 74.0136279316 A2 A2 (4) + 159 60 2.7414325840 74.5981731097 A1 A1 (1) + 160 223 2.7823571395 75.7117868788 B2 B2 (3) + 161 148 2.7933113575 76.0098663057 B1 B1 (2) + 162 61 2.8239466805 76.8434958230 A1 A1 (1) + 163 224 2.8291409293 76.9848385205 B2 B2 (3) + 164 283 2.8812591543 78.4030475226 A2 A2 (4) + 165 225 2.8847433333 78.4978568540 B2 B2 (3) + 166 62 2.8999382053 78.9113303414 A1 A1 (1) + 167 149 2.9109681550 79.2114705302 B1 B1 (2) + 168 63 2.9178005337 79.3973890064 A1 A1 (1) + 169 226 2.9298475419 79.7252047667 B2 B2 (3) + 170 284 2.9354939544 79.8788514609 A2 A2 (4) + 171 150 2.9425994358 80.0722014413 B1 B1 (2) + 172 227 3.0053977741 81.7810311011 B2 B2 (3) + 173 228 3.0943825383 84.2024296369 B2 B2 (3) + 174 64 3.1258247715 85.0580162992 A1 A1 (1) + 175 285 3.1299870160 85.1712767308 A2 A2 (4) + 176 151 3.1346051658 85.2969429729 B1 B1 (2) + 177 152 3.1379776847 85.3887138804 B1 B1 (2) + 178 65 3.1545728248 85.8402905983 A1 A1 (1) + 179 229 3.1720488404 86.3158371585 B2 B2 (3) + 180 153 3.1960948954 86.9701635819 B1 B1 (2) + 181 286 3.1974716712 87.0076275569 A2 A2 (4) + 182 66 3.2223901419 87.6856936167 A1 A1 (1) + 183 230 3.2503579791 88.4467371555 B2 B2 (3) + 184 154 3.2798856631 89.2502262857 B1 B1 (2) + 185 287 3.2816315325 89.2977338073 A2 A2 (4) + 186 67 3.2984227565 89.7546462420 A1 A1 (1) + 187 288 3.3254152812 90.4891501809 A2 A2 (4) + 188 68 3.3351836992 90.7549623473 A1 A1 (1) + 189 155 3.3574840173 91.3617848532 B1 B1 (2) + 190 156 3.3684674185 91.6606583956 B1 B1 (2) + 191 231 3.3689533996 91.6738826133 B2 B2 (3) + 192 289 3.3720750318 91.7588265428 A2 A2 (4) + 193 69 3.3782537840 91.9269589391 A1 A1 (1) + 194 70 3.4443535602 93.7256252916 A1 A1 (1) + 195 232 3.4548320270 94.0107588698 B2 B2 (3) + 196 290 3.5153278682 95.6569343981 A2 A2 (4) + 197 71 3.5515836272 96.6435037563 A1 A1 (1) + 198 157 3.5621291902 96.9304631146 B1 B1 (2) + 199 233 3.6107588829 98.2537443270 B2 B2 (3) + 200 72 3.6137571815 98.3353321804 A1 A1 (1) + 201 158 3.7365646707 101.6770938529 B1 B1 (2) + 202 234 3.7498918356 102.0397444482 B2 B2 (3) + 203 73 3.7945641101 103.2553388353 A1 A1 (1) + 204 159 3.8421279861 104.5496177020 B1 B1 (2) + 205 291 3.8785682333 105.5412072383 A2 A2 (4) + 206 235 3.8915518565 105.8945095876 B2 B2 (3) + 207 74 3.8988957245 106.0943463965 A1 A1 (1) + 208 160 3.9569151342 107.6731347984 B1 B1 (2) + 209 75 3.9812817221 108.3361833635 A1 A1 (1) + 210 76 4.0566641118 110.3874424725 A1 A1 (1) + 211 236 4.0757165252 110.9058849966 B2 B2 (3) + 212 237 4.0883558982 111.2498198217 B2 B2 (3) + 213 292 4.1050701302 111.7046371977 A2 A2 (4) + 214 161 4.1082347287 111.7907502987 B1 B1 (2) + 215 77 4.1157670129 111.9957141721 A1 A1 (1) + 216 162 4.5740472478 124.4661533498 B1 B1 (2) + 217 78 4.6217007905 125.7628721704 A1 A1 (1) + 218 238 4.6324369590 126.0550181682 B2 B2 (3) + 219 79 4.6369402991 126.1775602825 A1 A1 (1) + 220 293 4.6489091188 126.5032484237 A2 A2 (4) + 221 163 4.6708844454 127.1012274595 B1 B1 (2) + 222 239 4.6736137968 127.1754968896 B2 B2 (3) + 223 294 4.6827040827 127.4228561436 A2 A2 (4) + 224 80 4.8485222056 131.9349966601 A1 A1 (1) + 225 164 4.8769964704 132.7098207963 B1 B1 (2) + 226 81 4.9264649874 134.0559275795 A1 A1 (1) + 227 240 4.9715064117 135.2815670446 B2 B2 (3) + 228 82 5.0448398302 137.2770708105 A1 A1 (1) + 229 241 5.1003870358 138.7885871200 B2 B2 (3) + 230 83 5.1562144678 140.3077287749 A1 A1 (1) + 231 165 5.3434785989 145.4034448448 B1 B1 (2) + 232 166 5.5013078668 149.6981975660 B1 B1 (2) + 233 295 5.5094658234 149.9201868490 A2 A2 (4) + 234 242 5.5096460360 149.9250906850 B2 B2 (3) + 235 84 5.5102678664 149.9420115494 A1 A1 (1) + 236 167 5.5150556925 150.0722949205 B1 B1 (2) + 237 243 5.5382522818 150.7035062057 B2 B2 (3) + 238 85 5.5386744405 150.7149937293 A1 A1 (1) + 239 296 5.5389239589 150.7217834678 A2 A2 (4) + 240 168 5.5463653016 150.9242726975 B1 B1 (2) + 241 86 5.6626005725 154.0871952207 A1 A1 (1) + 242 297 5.7682598396 156.9623300466 A2 A2 (4) + 243 244 5.8566262198 159.3669014986 B2 B2 (3) + 244 169 5.9040643912 160.6577597659 B1 B1 (2) + 245 298 5.9076386776 160.7550210456 A2 A2 (4) + 246 87 5.9205602495 161.1066348916 A1 A1 (1) + 247 299 5.9278595911 161.3052600756 A2 A2 (4) + 248 245 5.9326170846 161.4347180536 B2 B2 (3) + 249 88 5.9395636561 161.6237438735 A1 A1 (1) + 250 170 5.9439524171 161.7431681338 B1 B1 (2) + 251 246 6.0433029513 164.4466336112 B2 B2 (3) + 252 89 6.3643576634 173.1829764723 A1 A1 (1) + 253 300 6.7330227830 183.2148643903 A2 A2 (4) + 254 90 6.7421749850 183.4639084670 A1 A1 (1) + 255 171 6.7424967946 183.4726653514 B1 B1 (2) + 256 247 6.7444088035 183.5246937596 B2 B2 (3) + 257 301 6.7455918508 183.5568861129 A2 A2 (4) + 258 172 6.7616977837 183.9951508262 B1 B1 (2) + 259 302 6.7695475883 184.2087548687 A2 A2 (4) + 260 173 6.7729275635 184.3007286714 B1 B1 (2) + 261 248 6.7789805137 184.4654378183 B2 B2 (3) + 262 91 6.7822884224 184.5554505905 A1 A1 (1) + 263 92 6.8065481862 185.2155923252 A1 A1 (1) + 264 249 6.8151748823 185.4503366613 B2 B2 (3) + 265 93 6.8320507161 185.9095514442 A1 A1 (1) + 266 174 6.8348105120 185.9846493072 B1 B1 (2) + 267 250 6.8741552105 187.0552729830 B2 B2 (3) + 268 94 6.9603562415 189.4009222879 A1 A1 (1) + 269 175 6.9641931877 189.5053309022 B1 B1 (2) + 270 303 6.9946851528 190.3350594556 A2 A2 (4) + 271 251 7.0154043043 190.8988562290 B2 B2 (3) + 272 95 7.0807118304 192.6759643632 A1 A1 (1) + 273 96 7.2620696340 197.6109610892 A1 A1 (1) + 274 176 7.2674481076 197.7573167942 B1 B1 (2) + 275 304 7.2700927461 197.8292810689 A2 A2 (4) + 276 252 7.2726090567 197.8977533600 B2 B2 (3) + 277 305 7.3004883588 198.6563877386 A2 A2 (4) + 278 177 7.3008431557 198.6660422525 B1 B1 (2) + 279 97 7.3017824763 198.6916024653 A1 A1 (1) + 280 253 7.3132834037 199.0045586097 B2 B2 (3) + 281 98 7.4632733935 203.0859937299 A1 A1 (1) + 282 178 7.4943469098 203.9315470961 B1 B1 (2) + 283 254 7.5119249271 204.4098692643 B2 B2 (3) + 284 99 7.5361002971 205.0677145257 A1 A1 (1) + 285 100 7.9813741467 217.1842319647 A1 A1 (1) + 286 101 8.0308673927 218.5310116572 A1 A1 (1) + 287 255 8.0587619128 219.2900601397 B2 B2 (3) + 288 179 8.2482278556 224.4456905485 B1 B1 (2) + 289 256 9.0161416713 245.3416878057 B2 B2 (3) + 290 306 9.0194277201 245.4311057413 A2 A2 (4) + 291 102 9.0264824473 245.6230746263 A1 A1 (1) + 292 180 9.0799667137 247.0784555046 B1 B1 (2) + 293 181 9.1634797126 249.3509597389 B1 B1 (2) + 294 307 9.1645363253 249.3797116302 A2 A2 (4) + 295 103 9.2001111477 250.3477517634 A1 A1 (1) + 296 257 9.2922655379 252.8554002072 B2 B2 (3) + 297 104 9.4433768215 256.9673472806 A1 A1 (1) + 298 182 9.6088625767 261.4704436121 B1 B1 (2) + 299 308 9.6685070844 263.0934531800 A2 A2 (4) + 300 105 9.7683146142 265.8093541389 A1 A1 (1) + 301 258 9.8024875831 266.7392478971 B2 B2 (3) + 302 259 10.0615095076 273.7875927933 B2 B2 (3) + 303 106 10.1803912285 277.0225288808 A1 A1 (1) + 304 183 10.2829383979 279.8129792232 B1 B1 (2) + 305 107 14.5398435993 395.6492587560 A1 A1 (1) + 306 108 14.6046814621 397.4135866999 A1 A1 (1) + 307 260 14.6426328440 398.4462963040 B2 B2 (3) + 308 184 14.9904388213 407.9105781003 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 232.27/ 63.87 seconds. +--executable xvscf finished with status 0 in 63.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934942 AO integrals were read. + 19854813 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974886 AO integrals were read. + 44925840 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489512 AO integrals were read. + 87495552 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602754 AO integrals were read. + 73903104 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5224920 1 147 3.1346052 2 + 2 -1.4876837 1 148 3.1379777 2 + 3 -0.8444295 1 149 3.1960949 2 + 4 -0.7964043 1 150 3.2798857 2 + 5 -0.7116003 1 151 3.3574840 2 + 6 -0.6502906 1 152 3.3684674 2 + 7 -0.6282129 1 153 3.5621292 2 + 8 -0.5987675 1 154 3.7365647 2 + 9 -0.3524346 1 155 3.8421280 2 + 10 -1.5223781 2 156 3.9569151 2 + 11 -0.8200903 2 157 4.1082347 2 + 12 -0.6592029 2 158 4.5740472 2 + 13 -0.6484541 2 159 4.6708844 2 + 14 -0.5971838 2 160 4.8769965 2 + 15 -0.4305178 2 161 5.3434786 2 + 16 -1.4875492 3 162 5.5013079 2 + 17 -0.7943572 3 163 5.5150557 2 + 18 -0.6622526 3 164 5.5463653 2 + 19 -0.6288967 3 165 5.9040644 2 + 20 -0.6101878 3 166 5.9439524 2 + 21 -0.3339390 3 167 6.7424968 2 + 22 -0.6666225 4 168 6.7616978 2 + 23 -0.6195513 4 169 6.7729276 2 + 24 -0.4264974 4 170 6.8348105 2 + 25 0.0082296 1 171 6.9641932 2 + 26 0.0774756 1 172 7.2674481 2 + 27 0.1210268 1 173 7.3008432 2 + 28 0.1576754 1 174 7.4943469 2 + 29 0.2614543 1 175 8.2482279 2 + 30 0.2737830 1 176 9.0799667 2 + 31 0.3533279 1 177 9.1634797 2 + 32 0.3884437 1 178 9.6088626 2 + 33 0.4294386 1 179 10.2829384 2 + 34 0.4688600 1 180 14.9904388 2 + 35 0.5158159 1 181 0.1017641 3 + 36 0.5695621 1 182 0.1318030 3 + 37 0.6018030 1 183 0.1790281 3 + 38 0.6581866 1 184 0.2842707 3 + 39 0.7210859 1 185 0.4218414 3 + 40 0.7722850 1 186 0.4817358 3 + 41 0.7900032 1 187 0.5306157 3 + 42 0.8470764 1 188 0.6600550 3 + 43 0.8923639 1 189 0.6919843 3 + 44 0.8993807 1 190 0.7718760 3 + 45 0.9755326 1 191 0.8231958 3 + 46 1.0966480 1 192 0.8848659 3 + 47 1.1185673 1 193 0.9102263 3 + 48 1.1571171 1 194 0.9475887 3 + 49 1.3027188 1 195 1.0961832 3 + 50 1.3455799 1 196 1.1757634 3 + 51 1.4531618 1 197 1.2751476 3 + 52 1.5073687 1 198 1.4377134 3 + 53 1.6679958 1 199 1.5076691 3 + 54 1.7983536 1 200 1.7647881 3 + 55 1.8391637 1 201 1.8722224 3 + 56 1.9167405 1 202 1.9068845 3 + 57 2.0174036 1 203 2.1576047 3 + 58 2.1988816 1 204 2.2336592 3 + 59 2.2798575 1 205 2.3376308 3 + 60 2.3323613 1 206 2.4007312 3 + 61 2.3992536 1 207 2.4667231 3 + 62 2.4394489 1 208 2.5292870 3 + 63 2.4966545 1 209 2.7823571 3 + 64 2.5287763 1 210 2.8291409 3 + 65 2.6587414 1 211 2.8847433 3 + 66 2.7414326 1 212 2.9298475 3 + 67 2.8239467 1 213 3.0053978 3 + 68 2.8999382 1 214 3.0943825 3 + 69 2.9178005 1 215 3.1720488 3 + 70 3.1258248 1 216 3.2503580 3 + 71 3.1545728 1 217 3.3689534 3 + 72 3.2223901 1 218 3.4548320 3 + 73 3.2984228 1 219 3.6107589 3 + 74 3.3351837 1 220 3.7498918 3 + 75 3.3782538 1 221 3.8915519 3 + 76 3.4443536 1 222 4.0757165 3 + 77 3.5515836 1 223 4.0883559 3 + 78 3.6137572 1 224 4.6324370 3 + 79 3.7945641 1 225 4.6736138 3 + 80 3.8988957 1 226 4.9715064 3 + 81 3.9812817 1 227 5.1003870 3 + 82 4.0566641 1 228 5.5096460 3 + 83 4.1157670 1 229 5.5382523 3 + 84 4.6217008 1 230 5.8566262 3 + 85 4.6369403 1 231 5.9326171 3 + 86 4.8485222 1 232 6.0433030 3 + 87 4.9264650 1 233 6.7444088 3 + 88 5.0448398 1 234 6.7789805 3 + 89 5.1562145 1 235 6.8151749 3 + 90 5.5102679 1 236 6.8741552 3 + 91 5.5386744 1 237 7.0154043 3 + 92 5.6626006 1 238 7.2726091 3 + 93 5.9205602 1 239 7.3132834 3 + 94 5.9395637 1 240 7.5119249 3 + 95 6.3643577 1 241 8.0587619 3 + 96 6.7421750 1 242 9.0161417 3 + 97 6.7822884 1 243 9.2922655 3 + 98 6.8065482 1 244 9.8024876 3 + 99 6.8320507 1 245 10.0615095 3 + 100 6.9603562 1 246 14.6426328 3 + 101 7.0807118 1 247 0.1178429 4 + 102 7.2620696 1 248 0.2252024 4 + 103 7.3017825 1 249 0.4225641 4 + 104 7.4632734 1 250 0.4706953 4 + 105 7.5361003 1 251 0.6157050 4 + 106 7.9813741 1 252 0.8414540 4 + 107 8.0308674 1 253 0.8709437 4 + 108 9.0264824 1 254 0.8891885 4 + 109 9.2001111 1 255 1.0076876 4 + 110 9.4433768 1 256 1.1385693 4 + 111 9.7683146 1 257 1.4645823 4 + 112 10.1803912 1 258 1.7555526 4 + 113 14.5398436 1 259 1.8121685 4 + 114 14.6046815 1 260 1.8693681 4 + 115 0.1027886 2 261 2.2626424 4 + 116 0.1288605 2 262 2.3038071 4 + 117 0.1746175 2 263 2.3961525 4 + 118 0.3937957 2 264 2.5011739 4 + 119 0.4267514 2 265 2.7199509 4 + 120 0.4556898 2 266 2.8812592 4 + 121 0.5457951 2 267 2.9354940 4 + 122 0.5791466 2 268 3.1299870 4 + 123 0.7196781 2 269 3.1974717 4 + 124 0.7482925 2 270 3.2816315 4 + 125 0.8330271 2 271 3.3254153 4 + 126 0.8864140 2 272 3.3720750 4 + 127 0.9405220 2 273 3.5153279 4 + 128 0.9771328 2 274 3.8785682 4 + 129 1.0828281 2 275 4.1050701 4 + 130 1.1966327 2 276 4.6489091 4 + 131 1.2822127 2 277 4.6827041 4 + 132 1.4823402 2 278 5.5094658 4 + 133 1.5183543 2 279 5.5389240 4 + 134 1.7007835 2 280 5.7682598 4 + 135 1.8167007 2 281 5.9076387 4 + 136 1.8612140 2 282 5.9278596 4 + 137 2.1924468 2 283 6.7330228 4 + 138 2.2707201 2 284 6.7455919 4 + 139 2.3260124 2 285 6.7695476 4 + 140 2.3743273 2 286 6.9946852 4 + 141 2.4731438 2 287 7.2700927 4 + 142 2.5094933 2 288 7.3004884 4 + 143 2.6759378 2 289 9.0194277 4 + 144 2.7933114 2 290 9.1645363 4 + 145 2.9109682 2 291 9.6685071 4 + 146 2.9425994 2 +------------------------------------------------------------------------ + -1.5224920196549299 -1.4876837022589195 -0.84442949134352541 -0.79640427547896242 -0.71160030817983111 -0.65029063263728226 -0.62821293084371577 -0.59876746824194405 -0.35243456549419028 -1.5223781302466268 -0.82009025383056211 -0.65920289303218826 -0.64845414980340155 -0.59718376243274973 -0.43051782854653992 -1.4875491712975355 -0.79435717742910816 -0.66225255276867312 -0.62889672592912904 -0.61018776741315883 -0.33393903619220677 -0.66662252928334498 -0.61955134783251053 -0.42649736069122518 8.2296407171900347E-003 7.7475588310192689E-002 0.12102683915556782 0.15767537069086826 0.26145432628834120 0.27378298980817017 0.35332793213385438 0.38844374647136631 0.42943863262093868 0.46886002497996276 0.51581587584280097 0.56956214282275786 0.60180302640396111 0.65818655042223384 0.72108592149661133 0.77228504523715569 0.79000323876874612 0.84707641209860418 0.89236394315881007 0.89938073250483030 0.97553263804699686 1.0966480250580735 1.1185673200224302 1.1571170787543990 1.3027188274869048 1.3455798953463038 1.4531617768703549 1.5073687372616176 1.6679957589435399 1.7983535542632061 1.8391637058517571 1.9167405309171144 2.0174036283238310 2.1988815637525581 2.2798575082124879 2.3323612687265713 2.3992535600813985 2.4394488861550658 2.4966544603630894 2.5287763130284291 2.6587413828871371 2.7414325840432188 2.8239466804536471 2.8999382053262104 2.9178005336692259 3.1258247715255325 3.1545728247789393 3.2223901419393557 3.2984227564850142 3.3351836991620645 3.3782537840069433 3.4443535601926394 3.5515836271789305 3.6137571815035661 3.7945641100804135 3.8988957245200968 3.9812817221002601 4.0566641118481570 4.1157670128647013 4.6217007905022758 4.6369402991286313 4.8485222056032580 4.9264649874256570 5.0448398301756550 5.1562144677637631 5.5102678664034643 5.5386744405408299 5.6626005725497777 5.9205602494869192 5.9395636560509422 6.3643576633565546 6.7421749850087762 6.7822884223710629 6.8065481861989374 6.8320507161057229 6.9603562414956635 7.0807118304484451 7.2620696340345052 7.3017824762733508 7.4632733935127469 7.5361002971158202 7.9813741467003751 8.0308673926969281 9.0264824472785818 9.2001111477264121 9.4433768215046285 9.7683146142043569 10.180391228503810 14.539843599277837 14.604681462093739 0.10278855822814287 0.12886048888863805 0.17461746845076737 0.39379572324998574 0.42675143082993011 0.45568984503337917 0.54579509579902763 0.57914656264935349 0.71967808135988032 0.74829246676365968 0.83302713306746201 0.88641404528663070 0.94052197314213037 0.97713278662132419 1.0828281287912973 1.1966327087136512 1.2822127259106717 1.4823401980000541 1.5183542567862578 1.7007834843658363 1.8167007035410805 1.8612140195527040 2.1924467547925985 2.2707201396577701 2.3260124488558120 2.3743273448410589 2.4731437990630321 2.5094933420965333 2.6759377680762690 2.7933113575427244 2.9109681549759716 2.9425994358429239 3.1346051657537766 3.1379776847492398 3.1960948954138968 3.2798856630620943 3.3574840172678795 3.3684674185132462 3.5621291901914405 3.7365646706834719 3.8421279861134034 3.9569151342165232 4.1082347286579362 4.5740472478088288 4.6708844453500920 4.8769964703943041 5.3434785989160432 5.5013078668388928 5.5150556924823126 5.5463653015696508 5.9040643911515964 5.9439524171285774 6.7424967946108891 6.7616977836617869 6.7729275635216881 6.8348105119569720 6.9641931877015493 7.2674481075522008 7.3008431556816982 7.4943469098347935 8.2482278555705122 9.0799667136576723 9.1634797126437064 9.6088625766838494 10.282938397875510 14.990438821286581 0.10176413960746544 0.13180301891168725 0.17902814141703585 0.28427069156488038 0.42184139568248430 0.48173576732929763 0.53061570099467603 0.66005502409051064 0.69198428692123060 0.77187600937218970 0.82319579504341922 0.88486585884477553 0.91022631368611839 0.94758869677571667 1.0961832367951112 1.1757633985799678 1.2751476182853154 1.4377133853423629 1.5076690602847320 1.7647881256689428 1.8722224152415663 1.9068845437087123 2.1576047053423082 2.2336591539485187 2.3376307858816423 2.4007311966973641 2.4667230537998477 2.5292870473855515 2.7823571395057369 2.8291409293245899 2.8847433333363623 2.9298475419202994 3.0053977741215490 3.0943825383355934 3.1720488403592979 3.2503579790613695 3.3689533996029004 3.4548320270169959 3.6107588828805537 3.7498918356421864 3.8915518564783778 4.0757165251881489 4.0883558982039192 4.6324369590189125 4.6736137968496942 4.9715064117099512 5.1003870358163139 5.5096460360395829 5.5382522817878961 5.8566262198397441 5.9326170845694390 6.0433029513368224 6.7444088035457215 6.7789805136605512 6.8151748823365308 6.8741552104623551 7.0154043042527148 7.2726090566943151 7.3132834036557686 7.5119249271365476 8.0587619128434351 9.0161416712734859 9.2922655379310477 9.8024875830865330 10.061509507573408 14.642632844017539 0.11784286318689623 0.22520239697026995 0.42256414807566411 0.47069527469633815 0.61570504254347824 0.84145400133021475 0.87094370405838661 0.88918847294500636 1.0076876075759884 1.1385692645402763 1.4645822851752239 1.7555525587431871 1.8121685195072119 1.8693680586966617 2.2626423625658183 2.3038071263565802 2.3961524642815020 2.5011738995434962 2.7199509427207986 2.8812591543074935 2.9354939543753589 3.1299870160499066 3.1974716712451836 3.2816315324590835 3.3254152811980457 3.3720750317591479 3.5153278681910640 3.8785682332592097 4.1050701302345978 4.6489091188092040 4.6827040827189199 5.5094658233714409 5.5389239588530641 5.7682598396146023 5.9076386776276637 5.9278595911313134 6.7330227830426992 6.7455918508306558 6.7695475882590950 6.9946851528183327 7.2700927461441536 7.3004883588029141 9.0194277201409143 9.1645363252705376 9.6685070844293222 + @CHECKOUT-I, Total execution time (CPU/WALL): 589.19/ 125.19 seconds. +--executable xvtran finished with status 0 in 125.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 57471066 + PPHH 5154237 + PHPH 2700954 + PHHH 484650 + HHHH 11643 + + TOTAL 226179309 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.328882898255 a.u. + E2(AA) = -0.322662690754 a.u. + E2(AB) = -1.498793753595 a.u. + E2(TOT) = -2.144119135103 a.u. + Total MP2 energy = -1715.473002033358 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.09188 [ 21 21 183 183]-0.06675 [ 24 15 247 116] 0.06673 +[ 15 24 116 247] 0.06673 [ 24 21 247 183] 0.06658 [ 21 24 183 247] 0.06658 +[ 15 15 116 116]-0.06266 [ 21 15 183 116]-0.05378 [ 15 21 116 183]-0.05378 +[ 24 9 247 28] 0.04908 [ 9 24 28 247] 0.04908 [ 21 9 183 28]-0.04703 +[ 9 21 28 183]-0.04703 [ 9 9 28 28]-0.04267 [ 15 9 116 28]-0.04040 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.7237454100. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 37.84/ 27.48 seconds. +--executable xintprc finished with status 0 in 27.74 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.144119135103 a.u. + The total correlation energy is -1.681679107610 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.13248853E+00. + Largest element of DIIS residual : 0.13248853E+00. + The total correlation energy is -2.098187736502 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16998977E+00. + Largest element of DIIS residual : 0.37394302E-01. + The total correlation energy is -1.921406696188 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.49644431E-01. + Largest element of DIIS residual : 0.15645409E-01. + The total correlation energy is -1.918375738351 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15842394E-01. + Largest element of DIIS residual : 0.79513698E-02. + The total correlation energy is -1.942322433054 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.43045283E-02. + Largest element of DIIS residual : -0.37983003E-02. + The total correlation energy is -1.943402767521 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31077071E-02. + Largest element of DIIS residual : 0.22032889E-02. + The total correlation energy is -1.942525977323 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26717175E-02. + Largest element of DIIS residual : -0.15450696E-02. + The total correlation energy is -1.943341510704 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74481461E-03. + Largest element of DIIS residual : 0.52639959E-03. + The total correlation energy is -1.943498613334 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.72261232E-03. + Largest element of DIIS residual : 0.39003959E-03. + The total correlation energy is -1.943238730059 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34763799E-03. + Largest element of DIIS residual : -0.26425395E-03. + The total correlation energy is -1.943295410940 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.20023368E-03. + Largest element of DIIS residual : -0.18173191E-03. + The total correlation energy is -1.943309824681 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15363566E-03. + Largest element of DIIS residual : -0.94415331E-04. + The total correlation energy is -1.943260088802 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10292501E-03. + Largest element of DIIS residual : -0.66680130E-04. + The total correlation energy is -1.943310227468 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.60839526E-04. + Largest element of DIIS residual : -0.29096552E-04. + The total correlation energy is -1.943297822854 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.29109060E-04. + Largest element of DIIS residual : -0.11428956E-04. + The total correlation energy is -1.943284648720 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.18724012E-04. + Largest element of DIIS residual : 0.79296496E-05. + The total correlation energy is -1.943296354491 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.15293398E-04. + Largest element of DIIS residual : -0.66522055E-05. + The total correlation energy is -1.943295910649 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10143908E-04. + Largest element of DIIS residual : 0.52192067E-05. + The total correlation energy is -1.943294523820 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.92188484E-05. + Largest element of DIIS residual : 0.28843119E-05. + The total correlation energy is -1.943295793838 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.70747551E-05. + Largest element of DIIS residual : 0.51204201E-05. + The total correlation energy is -1.943295211277 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.29475833E-05. + Largest element of DIIS residual : 0.20373630E-05. + The total correlation energy is -1.943294715845 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.34678783E-05. + Largest element of DIIS residual : 0.15817900E-05. + The total correlation energy is -1.943295431969 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.20943598E-05. + Largest element of DIIS residual : 0.11671134E-05. + The total correlation energy is -1.943294960506 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.83754621E-06. + Largest element of DIIS residual : -0.70655649E-06. + The total correlation energy is -1.943294850534 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.97980941E-06. + Largest element of DIIS residual : 0.51635784E-06. + The total correlation energy is -1.943295015740 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.39442156E-06. + Largest element of DIIS residual : -0.25227187E-06. + The total correlation energy is -1.943295004457 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.28824579E-06. + Largest element of DIIS residual : -0.13657657E-06. + The total correlation energy is -1.943294950443 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.28817679E-06. + Largest element of DIIS residual : -0.10614513E-06. + The total correlation energy is -1.943295087688 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.95976711E-07. + Largest element of DIIS residual : -0.47596283E-07. + Amplitude equations converged in 29iterations. + The total correlation energy is -1.943295049018 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 15 116 ] 0.11288 [ 8 32 ] 0.10429 [ 8 29 ]-0.08898 +[ 24 247 ]-0.06361 [ 21 183 ] 0.05942 [ 9 25 ]-0.05450 +[ 22 247 ]-0.05019 [ 12 116 ]-0.04898 [ 8 30 ]-0.04892 +[ 9 28 ] 0.04600 [ 9 29 ]-0.04163 [ 19 183 ]-0.04117 +[ 18 182 ]-0.04005 [ 7 28 ] 0.03799 [ 8 25 ] 0.03697 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1737 symmetry allowed elements): 0.2904870466. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 247 247]-0.06534 [ 15 15 116 116]-0.05001 [ 21 21 183 183]-0.04470 +[ 24 15 247 116] 0.04120 [ 15 24 116 247] 0.04120 [ 24 21 247 183] 0.03661 +[ 21 24 183 247] 0.03661 [ 9 9 25 25]-0.03208 [ 21 15 183 116]-0.03145 +[ 15 21 116 183]-0.03145 [ 9 9 28 28]-0.03134 [ 24 8 247 32]-0.02976 +[ 8 24 32 247]-0.02976 [ 21 9 183 28]-0.02927 [ 9 21 28 183]-0.02927 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 10302066 symmetry allowed elements): 0.6900523919. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.144119135103 -1715.473002033358 DIIS + 1 -1.681679107610 -1715.010562005865 DIIS + 2 -2.098187736502 -1715.427070634757 DIIS + 3 -1.921406696188 -1715.250289594444 DIIS + 4 -1.918375738351 -1715.247258636607 DIIS + 5 -1.942322433054 -1715.271205331309 DIIS + 6 -1.943402767521 -1715.272285665776 DIIS + 7 -1.942525977323 -1715.271408875578 DIIS + 8 -1.943341510704 -1715.272224408959 DIIS + 9 -1.943498613334 -1715.272381511589 DIIS + 10 -1.943238730059 -1715.272121628315 DIIS + 11 -1.943295410940 -1715.272178309195 DIIS + 12 -1.943309824681 -1715.272192722936 DIIS + 13 -1.943260088802 -1715.272142987057 DIIS + 14 -1.943310227468 -1715.272193125724 DIIS + 15 -1.943297822854 -1715.272180721109 DIIS + 16 -1.943284648720 -1715.272167546975 DIIS + 17 -1.943296354491 -1715.272179252747 DIIS + 18 -1.943295910649 -1715.272178808904 DIIS + 19 -1.943294523820 -1715.272177422076 DIIS + 20 -1.943295793838 -1715.272178692094 DIIS + 21 -1.943295211277 -1715.272178109532 DIIS + 22 -1.943294715845 -1715.272177614100 DIIS + 23 -1.943295431969 -1715.272178330225 DIIS + 24 -1.943294960506 -1715.272177858761 DIIS + 25 -1.943294850534 -1715.272177748790 DIIS + 26 -1.943295015740 -1715.272177913995 DIIS + 27 -1.943295004457 -1715.272177902712 DIIS + 28 -1.943294950443 -1715.272177848699 DIIS + 29 -1.943295049018 -1715.272177947273 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272177947273 + E(CCSD + T(CCSD)) = -1715.446578586342 + E(CCSD(T)) = -1715.409704716906 + @CHECKOUT-I, Total execution time (CPU/WALL): 154284.45/ 5049.07 seconds. +--executable xvcc finished with status 0 in 5049.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.99258273E-01. + Largest element of DIIS residual : -0.99258273E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.10675005E+00. + Largest element of DIIS residual : -0.11534130E-01. + Convergence information after 3 iterations: + Largest element of residual vector : 0.19442106E-01. + Largest element of DIIS residual : 0.11549528E-01. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81651346E-02. + Largest element of DIIS residual : 0.51480234E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80660582E-02. + Largest element of DIIS residual : 0.64682083E-02. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49863651E-02. + Largest element of DIIS residual : 0.33337187E-02. + Convergence information after 7 iterations: + Largest element of residual vector : 0.45573717E-02. + Largest element of DIIS residual : 0.26837911E-02. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23802675E-02. + Largest element of DIIS residual : 0.12916220E-02. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15212478E-02. + Largest element of DIIS residual : 0.65574624E-03. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66361917E-03. + Largest element of DIIS residual : -0.28195388E-03. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31396949E-03. + Largest element of DIIS residual : -0.21613374E-03. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17422120E-03. + Largest element of DIIS residual : -0.15111200E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11805914E-03. + Largest element of DIIS residual : -0.10715800E-03. + Convergence information after 14 iterations: + Largest element of residual vector : -0.85669245E-04. + Largest element of DIIS residual : 0.72507640E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.56221172E-04. + Largest element of DIIS residual : 0.60794334E-04. + Convergence information after 16 iterations: + Largest element of residual vector : 0.63115914E-04. + Largest element of DIIS residual : 0.64579371E-04. + Convergence information after 17 iterations: + Largest element of residual vector : 0.47276388E-04. + Largest element of DIIS residual : 0.35694715E-04. + Convergence information after 18 iterations: + Largest element of residual vector : 0.47339139E-04. + Largest element of DIIS residual : 0.34252832E-04. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32373477E-04. + Largest element of DIIS residual : 0.18550439E-04. + Convergence information after 20 iterations: + Largest element of residual vector : 0.23122603E-04. + Largest element of DIIS residual : 0.98231252E-05. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12040829E-04. + Largest element of DIIS residual : 0.50956258E-05. + Convergence information after 22 iterations: + Largest element of residual vector : 0.44790480E-05. + Largest element of DIIS residual : 0.27275991E-05. + Convergence information after 23 iterations: + Largest element of residual vector : 0.31464842E-05. + Largest element of DIIS residual : 0.19325389E-05. + Convergence information after 24 iterations: + Largest element of residual vector : 0.15121595E-05. + Largest element of DIIS residual : 0.14781704E-05. + Convergence information after 25 iterations: + Largest element of residual vector : 0.15430340E-05. + Largest element of DIIS residual : 0.11801721E-05. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11025373E-05. + Largest element of DIIS residual : 0.11114239E-05. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10739212E-05. + Largest element of DIIS residual : 0.86743310E-06. + Convergence information after 28 iterations: + Largest element of residual vector : 0.81953617E-06. + Largest element of DIIS residual : 0.52688588E-06. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56981754E-06. + Largest element of DIIS residual : 0.33915214E-06. + Convergence information after 30 iterations: + Largest element of residual vector : 0.27739536E-06. + Largest element of DIIS residual : 0.10559231E-06. + Convergence information after 31 iterations: + Largest element of residual vector : 0.16610584E-06. + Largest element of DIIS residual : 0.90630494E-07. + Amplitude equations converged in 31 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8137.18/ 393.45 seconds. +--executable xlambda finished with status 0 in 393.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 108 + 2 76 + 3 76 + 4 48 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4323368 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 32 MB of main memory. + Initialization and symmetry analysis required 0.018 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.328882898255188 0.0000000000D+00 + + + calling reload -8979800602173 -8979800602481 -8979800494395 -8979800399531 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000284 + E(SCF)= -1713.328882898255188 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 19 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 12 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3080360872 -7110.5531554704 A1 A1 (1) + 2 2 -31.8798703320 -867.4953743460 A1 A1 (1) + 3 109 -27.3704453419 -744.7876820276 B1 B1 (2) + 4 185 -27.3589377909 -744.4745456440 B2 B2 (3) + 5 3 -27.3472024242 -744.1552100830 A1 A1 (1) + 6 110 -20.6762996807 -562.6307179043 E B1 (2) + 7 4 -20.6762993109 -562.6307078431 E A1 (1) + 8 186 -20.6424070520 -561.7084525920 E B2 (3) + 9 5 -20.6424069369 -561.7084494591 E A1 (1) + 10 111 -11.3931520170 -310.0234276688 E B1 (2) + 11 6 -11.3931508654 -310.0233963324 E A1 (1) + 12 187 -11.3714986766 -309.4342103220 E B2 (3) + 13 7 -11.3714979652 -309.4341909636 E A1 (1) + 14 8 -4.0810476021 -111.0509509741 A1 A1 (1) + 15 112 -2.6752210938 -72.7964668639 B1 B1 (2) + 16 188 -2.6680265199 -72.6006925536 B2 B2 (3) + 17 9 -2.6494492349 -72.0951789308 A1 A1 (1) + 18 10 -1.5224920197 -41.4291140703 A1 A1 (1) + 19 113 -1.5223781302 -41.4260149819 B1 B1 (2) + 20 11 -1.4876837023 -40.4819316001 A1 A1 (1) + 21 189 -1.4875491713 -40.4782708265 B2 B2 (3) + 22 12 -0.8444294913 -22.9780946432 A1 A1 (1) + 23 114 -0.8200902538 -22.3157903196 B1 B1 (2) + 24 13 -0.7964042755 -21.6712620815 A1 A1 (1) + 25 190 -0.7943571774 -21.6155577116 B2 B2 (3) + 26 14 -0.7116003082 -19.3636288134 A1 A1 (1) + 27 261 -0.6666225293 -18.1397212274 A2 A2 (4) + 28 191 -0.6622525528 -18.0208081210 B2 B2 (3) + 29 115 -0.6592028930 -17.9378226607 B1 B1 (2) + 30 15 -0.6502906326 -17.6953077261 A1 A1 (1) + 31 116 -0.6484541498 -17.6453344876 B1 B1 (2) + 32 192 -0.6288967259 -17.1131499283 B2 B2 (3) + 33 16 -0.6282129308 -17.0945429180 A1 A1 (1) + 34 262 -0.6195513478 -16.8588492619 A2 A2 (4) + 35 193 -0.6101877674 -16.6040532851 B2 B2 (3) + 36 17 -0.5987674682 -16.2932911458 A1 A1 (1) + 37 117 -0.5971837624 -16.2501963198 B1 B1 (2) + 38 118 -0.4305178285 -11.7149856931 B1 B1 (2) + 39 263 -0.4264973607 -11.6055832009 A2 A2 (4) + 40 18 -0.3524345655 -9.5902320851 A1 A1 (1) + 41 194 -0.3339390362 -9.0869431461 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0082296407 0.2239399088 A1 A1 (1) + 43 20 0.0774755883 2.1082179376 A1 A1 (1) + 44 195 0.1017641396 2.7691430192 B2 B2 (3) + 45 119 0.1027885582 2.7970188671 B1 B1 (2) + 46 264 0.1178428632 3.2066673311 A2 A2 (4) + 47 21 0.1210268392 3.2933077220 A1 A1 (1) + 48 120 0.1288604889 3.5064721683 B1 B1 (2) + 49 196 0.1318030189 3.5865424809 B2 B2 (3) + 50 22 0.1576753707 4.2905649646 A1 A1 (1) + 51 121 0.1746174685 4.7515828824 B1 B1 (2) + 52 197 0.1790281414 4.8716033955 B2 B2 (3) + 53 265 0.2252023970 6.1280687666 A2 A2 (4) + 54 23 0.2614543263 7.1145339142 A1 A1 (1) + 55 24 0.2737829898 7.4500139041 A1 A1 (1) + 56 198 0.2842706916 7.7353987776 B2 B2 (3) + 57 25 0.3533279321 9.6145418272 A1 A1 (1) + 58 26 0.3884437465 10.5700917146 A1 A1 (1) + 59 122 0.3937957232 10.7157264066 B1 B1 (2) + 60 199 0.4218413957 11.4788879519 B2 B2 (3) + 61 266 0.4225641481 11.4985550444 A2 A2 (4) + 62 123 0.4267514308 11.6124968008 B1 B1 (2) + 63 27 0.4294386326 11.6856192790 A1 A1 (1) + 64 124 0.4556898450 12.3999510847 B1 B1 (2) + 65 28 0.4688600250 12.7583299007 A1 A1 (1) + 66 267 0.4706952747 12.8082695843 A2 A2 (4) + 67 200 0.4817357673 13.1086966623 B2 B2 (3) + 68 29 0.5158158758 14.0360635614 A1 A1 (1) + 69 201 0.5306157010 14.4387872778 B2 B2 (3) + 70 125 0.5457950958 14.8518396096 B1 B1 (2) + 71 30 0.5695621428 15.4985738385 A1 A1 (1) + 72 126 0.5791465626 15.7593791610 B1 B1 (2) + 73 31 0.6018030264 16.3758928828 A1 A1 (1) + 74 268 0.6157050425 16.7541859740 A2 A2 (4) + 75 32 0.6581865504 17.9101665723 A1 A1 (1) + 76 202 0.6600550241 17.9610103256 B2 B2 (3) + 77 203 0.6919842869 18.8298497382 B2 B2 (3) + 78 127 0.7196780814 19.5834361965 B1 B1 (2) + 79 33 0.7210859215 19.6217454742 A1 A1 (1) + 80 128 0.7482924668 20.3620732084 B1 B1 (2) + 81 204 0.7718760094 21.0038140283 B2 B2 (3) + 82 34 0.7722850452 21.0149444600 A1 A1 (1) + 83 35 0.7900032388 21.4970810174 A1 A1 (1) + 84 205 0.8231957950 22.4002963922 B2 B2 (3) + 85 129 0.8330271331 22.6678207005 B1 B1 (2) + 86 269 0.8414540013 22.8971274437 A2 A2 (4) + 87 36 0.8470764121 23.0501210187 A1 A1 (1) + 88 270 0.8709437041 23.6995830509 A2 A2 (4) + 89 206 0.8848658588 24.0784241426 B2 B2 (3) + 90 130 0.8864140453 24.1205524374 B1 B1 (2) + 91 271 0.8891884729 24.1960484522 A2 A2 (4) + 92 37 0.8923639432 24.2824573896 A1 A1 (1) + 93 38 0.8993807325 24.4733939348 A1 A1 (1) + 94 207 0.9102263137 24.7685172025 B2 B2 (3) + 95 131 0.9405219731 25.5929040073 B1 B1 (2) + 96 208 0.9475886968 25.7851993335 B2 B2 (3) + 97 39 0.9755326380 26.5455926331 A1 A1 (1) + 98 132 0.9771327866 26.5891348895 B1 B1 (2) + 99 272 1.0076876076 27.4205738372 A2 A2 (4) + 100 133 1.0828281288 29.4652513688 B1 B1 (2) + 101 209 1.0961832368 29.8286623331 B2 B2 (3) + 102 40 1.0966480251 29.8413098647 A1 A1 (1) + 103 41 1.1185673200 30.4377642038 A1 A1 (1) + 104 273 1.1385692645 30.9820447849 A2 A2 (4) + 105 42 1.1571170788 31.4867564687 A1 A1 (1) + 106 210 1.1757633986 31.9941486264 B2 B2 (3) + 107 134 1.1966327087 32.5620314258 B1 B1 (2) + 108 211 1.2751476183 34.6985307328 B2 B2 (3) + 109 135 1.2822127259 34.8907820851 B1 B1 (2) + 110 43 1.3027188275 35.4487814771 A1 A1 (1) + 111 44 1.3455798953 36.6150904276 A1 A1 (1) + 112 212 1.4377133853 39.1221701479 B2 B2 (3) + 113 45 1.4531617769 39.5425422526 A1 A1 (1) + 114 274 1.4645822852 39.8533100828 A2 A2 (4) + 115 136 1.4823401980 40.3365274570 B1 B1 (2) + 116 46 1.5073687373 41.0175886348 A1 A1 (1) + 117 213 1.5076690603 41.0257608397 B2 B2 (3) + 118 137 1.5183542568 41.3165198184 B1 B1 (2) + 119 47 1.6679957589 45.3884721062 A1 A1 (1) + 120 138 1.7007834844 46.2806714735 B1 B1 (2) + 121 275 1.7555525587 47.7710137548 A2 A2 (4) + 122 214 1.7647881257 48.0223263073 B2 B2 (3) + 123 48 1.7983535543 48.9356880538 A1 A1 (1) + 124 276 1.8121685195 49.3116123697 A2 A2 (4) + 125 139 1.8167007035 49.4349393671 B1 B1 (2) + 126 49 1.8391637059 50.0461887353 A1 A1 (1) + 127 140 1.8612140196 50.6462082755 B1 B1 (2) + 128 277 1.8693680587 50.8680909609 A2 A2 (4) + 129 215 1.8722224152 50.9457619512 B2 B2 (3) + 130 216 1.9068845437 51.8889664184 B2 B2 (3) + 131 50 1.9167405309 52.1571614651 A1 A1 (1) + 132 51 2.0174036283 54.8963436029 A1 A1 (1) + 133 217 2.1576047053 58.7114088627 B2 B2 (3) + 134 141 2.1924467548 59.6595092287 B1 B1 (2) + 135 52 2.1988815638 59.8346092825 A1 A1 (1) + 136 218 2.2336591539 60.7809556230 B2 B2 (3) + 137 278 2.2626423626 61.5696288249 A2 A2 (4) + 138 142 2.2707201397 61.7894363143 B1 B1 (2) + 139 53 2.2798575082 62.0380767533 A1 A1 (1) + 140 279 2.3038071264 62.6897789949 A2 A2 (4) + 141 143 2.3260124489 63.2940165390 B1 B1 (2) + 142 54 2.3323612687 63.4667767106 A1 A1 (1) + 143 219 2.3376307859 63.6101675623 B2 B2 (3) + 144 144 2.3743273448 64.6087316976 B1 B1 (2) + 145 280 2.3961524643 65.2026233904 A2 A2 (4) + 146 55 2.3992535601 65.2870084972 A1 A1 (1) + 147 220 2.4007311967 65.3272170337 B2 B2 (3) + 148 56 2.4394488862 66.3807789259 A1 A1 (1) + 149 221 2.4667230538 67.1229467586 B2 B2 (3) + 150 145 2.4731437991 67.2976641196 B1 B1 (2) + 151 57 2.4966544604 67.9374217383 A1 A1 (1) + 152 281 2.5011738995 68.0604019306 A2 A2 (4) + 153 146 2.5094933421 68.2867854715 B1 B1 (2) + 154 58 2.5287763130 68.8115017867 A1 A1 (1) + 155 222 2.5292870474 68.8253995751 B2 B2 (3) + 156 59 2.6587413829 72.3480311312 A1 A1 (1) + 157 147 2.6759377681 72.8159685617 B1 B1 (2) + 158 282 2.7199509427 74.0136279316 A2 A2 (4) + 159 60 2.7414325840 74.5981731097 A1 A1 (1) + 160 223 2.7823571395 75.7117868788 B2 B2 (3) + 161 148 2.7933113575 76.0098663057 B1 B1 (2) + 162 61 2.8239466805 76.8434958230 A1 A1 (1) + 163 224 2.8291409293 76.9848385205 B2 B2 (3) + 164 283 2.8812591543 78.4030475226 A2 A2 (4) + 165 225 2.8847433333 78.4978568540 B2 B2 (3) + 166 62 2.8999382053 78.9113303414 A1 A1 (1) + 167 149 2.9109681550 79.2114705302 B1 B1 (2) + 168 63 2.9178005337 79.3973890064 A1 A1 (1) + 169 226 2.9298475419 79.7252047667 B2 B2 (3) + 170 284 2.9354939544 79.8788514609 A2 A2 (4) + 171 150 2.9425994358 80.0722014413 B1 B1 (2) + 172 227 3.0053977741 81.7810311011 B2 B2 (3) + 173 228 3.0943825383 84.2024296369 B2 B2 (3) + 174 64 3.1258247715 85.0580162992 A1 A1 (1) + 175 285 3.1299870160 85.1712767308 A2 A2 (4) + 176 151 3.1346051658 85.2969429729 B1 B1 (2) + 177 152 3.1379776847 85.3887138804 B1 B1 (2) + 178 65 3.1545728248 85.8402905983 A1 A1 (1) + 179 229 3.1720488404 86.3158371585 B2 B2 (3) + 180 153 3.1960948954 86.9701635819 B1 B1 (2) + 181 286 3.1974716712 87.0076275569 A2 A2 (4) + 182 66 3.2223901419 87.6856936167 A1 A1 (1) + 183 230 3.2503579791 88.4467371555 B2 B2 (3) + 184 154 3.2798856631 89.2502262857 B1 B1 (2) + 185 287 3.2816315325 89.2977338073 A2 A2 (4) + 186 67 3.2984227565 89.7546462420 A1 A1 (1) + 187 288 3.3254152812 90.4891501809 A2 A2 (4) + 188 68 3.3351836992 90.7549623473 A1 A1 (1) + 189 155 3.3574840173 91.3617848532 B1 B1 (2) + 190 156 3.3684674185 91.6606583956 B1 B1 (2) + 191 231 3.3689533996 91.6738826133 B2 B2 (3) + 192 289 3.3720750318 91.7588265428 A2 A2 (4) + 193 69 3.3782537840 91.9269589391 A1 A1 (1) + 194 70 3.4443535602 93.7256252916 A1 A1 (1) + 195 232 3.4548320270 94.0107588698 B2 B2 (3) + 196 290 3.5153278682 95.6569343981 A2 A2 (4) + 197 71 3.5515836272 96.6435037563 A1 A1 (1) + 198 157 3.5621291902 96.9304631146 B1 B1 (2) + 199 233 3.6107588829 98.2537443270 B2 B2 (3) + 200 72 3.6137571815 98.3353321804 A1 A1 (1) + 201 158 3.7365646707 101.6770938529 B1 B1 (2) + 202 234 3.7498918356 102.0397444482 B2 B2 (3) + 203 73 3.7945641101 103.2553388353 A1 A1 (1) + 204 159 3.8421279861 104.5496177020 B1 B1 (2) + 205 291 3.8785682333 105.5412072383 A2 A2 (4) + 206 235 3.8915518565 105.8945095876 B2 B2 (3) + 207 74 3.8988957245 106.0943463965 A1 A1 (1) + 208 160 3.9569151342 107.6731347984 B1 B1 (2) + 209 75 3.9812817221 108.3361833635 A1 A1 (1) + 210 76 4.0566641118 110.3874424725 A1 A1 (1) + 211 236 4.0757165252 110.9058849966 B2 B2 (3) + 212 237 4.0883558982 111.2498198217 B2 B2 (3) + 213 292 4.1050701302 111.7046371977 A2 A2 (4) + 214 161 4.1082347287 111.7907502987 B1 B1 (2) + 215 77 4.1157670129 111.9957141721 A1 A1 (1) + 216 162 4.5740472478 124.4661533498 B1 B1 (2) + 217 78 4.6217007905 125.7628721704 A1 A1 (1) + 218 238 4.6324369590 126.0550181682 B2 B2 (3) + 219 79 4.6369402991 126.1775602825 A1 A1 (1) + 220 293 4.6489091188 126.5032484237 A2 A2 (4) + 221 163 4.6708844454 127.1012274595 B1 B1 (2) + 222 239 4.6736137968 127.1754968896 B2 B2 (3) + 223 294 4.6827040827 127.4228561436 A2 A2 (4) + 224 80 4.8485222056 131.9349966601 A1 A1 (1) + 225 164 4.8769964704 132.7098207963 B1 B1 (2) + 226 81 4.9264649874 134.0559275795 A1 A1 (1) + 227 240 4.9715064117 135.2815670446 B2 B2 (3) + 228 82 5.0448398302 137.2770708105 A1 A1 (1) + 229 241 5.1003870358 138.7885871200 B2 B2 (3) + 230 83 5.1562144678 140.3077287749 A1 A1 (1) + 231 165 5.3434785989 145.4034448448 B1 B1 (2) + 232 166 5.5013078668 149.6981975660 B1 B1 (2) + 233 295 5.5094658234 149.9201868490 A2 A2 (4) + 234 242 5.5096460360 149.9250906850 B2 B2 (3) + 235 84 5.5102678664 149.9420115494 A1 A1 (1) + 236 167 5.5150556925 150.0722949205 B1 B1 (2) + 237 243 5.5382522818 150.7035062057 B2 B2 (3) + 238 85 5.5386744405 150.7149937293 A1 A1 (1) + 239 296 5.5389239589 150.7217834678 A2 A2 (4) + 240 168 5.5463653016 150.9242726975 B1 B1 (2) + 241 86 5.6626005725 154.0871952207 A1 A1 (1) + 242 297 5.7682598396 156.9623300466 A2 A2 (4) + 243 244 5.8566262198 159.3669014986 B2 B2 (3) + 244 169 5.9040643912 160.6577597659 B1 B1 (2) + 245 298 5.9076386776 160.7550210456 A2 A2 (4) + 246 87 5.9205602495 161.1066348916 A1 A1 (1) + 247 299 5.9278595911 161.3052600756 A2 A2 (4) + 248 245 5.9326170846 161.4347180536 B2 B2 (3) + 249 88 5.9395636561 161.6237438735 A1 A1 (1) + 250 170 5.9439524171 161.7431681338 B1 B1 (2) + 251 246 6.0433029513 164.4466336112 B2 B2 (3) + 252 89 6.3643576634 173.1829764723 A1 A1 (1) + 253 300 6.7330227830 183.2148643903 A2 A2 (4) + 254 90 6.7421749850 183.4639084670 A1 A1 (1) + 255 171 6.7424967946 183.4726653514 B1 B1 (2) + 256 247 6.7444088035 183.5246937596 B2 B2 (3) + 257 301 6.7455918508 183.5568861129 A2 A2 (4) + 258 172 6.7616977837 183.9951508262 B1 B1 (2) + 259 302 6.7695475883 184.2087548687 A2 A2 (4) + 260 173 6.7729275635 184.3007286714 B1 B1 (2) + 261 248 6.7789805137 184.4654378183 B2 B2 (3) + 262 91 6.7822884224 184.5554505905 A1 A1 (1) + 263 92 6.8065481862 185.2155923252 A1 A1 (1) + 264 249 6.8151748823 185.4503366613 B2 B2 (3) + 265 93 6.8320507161 185.9095514442 A1 A1 (1) + 266 174 6.8348105120 185.9846493072 B1 B1 (2) + 267 250 6.8741552105 187.0552729830 B2 B2 (3) + 268 94 6.9603562415 189.4009222879 A1 A1 (1) + 269 175 6.9641931877 189.5053309022 B1 B1 (2) + 270 303 6.9946851528 190.3350594556 A2 A2 (4) + 271 251 7.0154043043 190.8988562290 B2 B2 (3) + 272 95 7.0807118304 192.6759643632 A1 A1 (1) + 273 96 7.2620696340 197.6109610892 A1 A1 (1) + 274 176 7.2674481076 197.7573167942 B1 B1 (2) + 275 304 7.2700927461 197.8292810689 A2 A2 (4) + 276 252 7.2726090567 197.8977533600 B2 B2 (3) + 277 305 7.3004883588 198.6563877386 A2 A2 (4) + 278 177 7.3008431557 198.6660422525 B1 B1 (2) + 279 97 7.3017824763 198.6916024653 A1 A1 (1) + 280 253 7.3132834037 199.0045586097 B2 B2 (3) + 281 98 7.4632733935 203.0859937299 A1 A1 (1) + 282 178 7.4943469098 203.9315470961 B1 B1 (2) + 283 254 7.5119249271 204.4098692643 B2 B2 (3) + 284 99 7.5361002971 205.0677145257 A1 A1 (1) + 285 100 7.9813741467 217.1842319647 A1 A1 (1) + 286 101 8.0308673927 218.5310116572 A1 A1 (1) + 287 255 8.0587619128 219.2900601397 B2 B2 (3) + 288 179 8.2482278556 224.4456905485 B1 B1 (2) + 289 256 9.0161416713 245.3416878057 B2 B2 (3) + 290 306 9.0194277201 245.4311057413 A2 A2 (4) + 291 102 9.0264824473 245.6230746263 A1 A1 (1) + 292 180 9.0799667137 247.0784555046 B1 B1 (2) + 293 181 9.1634797126 249.3509597389 B1 B1 (2) + 294 307 9.1645363253 249.3797116302 A2 A2 (4) + 295 103 9.2001111477 250.3477517634 A1 A1 (1) + 296 257 9.2922655379 252.8554002072 B2 B2 (3) + 297 104 9.4433768215 256.9673472806 A1 A1 (1) + 298 182 9.6088625767 261.4704436121 B1 B1 (2) + 299 308 9.6685070844 263.0934531800 A2 A2 (4) + 300 105 9.7683146142 265.8093541389 A1 A1 (1) + 301 258 9.8024875831 266.7392478971 B2 B2 (3) + 302 259 10.0615095076 273.7875927933 B2 B2 (3) + 303 106 10.1803912285 277.0225288808 A1 A1 (1) + 304 183 10.2829383979 279.8129792232 B1 B1 (2) + 305 107 14.5398435993 395.6492587560 A1 A1 (1) + 306 108 14.6046814621 397.4135866999 A1 A1 (1) + 307 260 14.6426328440 398.4462963040 B2 B2 (3) + 308 184 14.9904388213 407.9105781003 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.38/ 3.11 seconds. +--executable xvscf finished with status 0 in 3.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24934942 AO integrals were read. + 26581919 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 52974886 AO integrals were read. + 56810236 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 102489512 AO integrals were read. + 110814520 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 82602754 AO integrals were read. + 89828352 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3080361 1 155 2.2707201 2 + 2 -31.8798703 1 156 2.3260124 2 + 3 -27.3472024 1 157 2.3743273 2 + 4 -20.6762993 1 158 2.4731438 2 + 5 -20.6424069 1 159 2.5094933 2 + 6 -11.3931509 1 160 2.6759378 2 + 7 -11.3714980 1 161 2.7933114 2 + 8 -4.0810476 1 162 2.9109682 2 + 9 -2.6494492 1 163 2.9425994 2 + 10 -1.5224920 1 164 3.1346052 2 + 11 -1.4876837 1 165 3.1379777 2 + 12 -0.8444295 1 166 3.1960949 2 + 13 -0.7964043 1 167 3.2798857 2 + 14 -0.7116003 1 168 3.3574840 2 + 15 -0.6502906 1 169 3.3684674 2 + 16 -0.6282129 1 170 3.5621292 2 + 17 -0.5987675 1 171 3.7365647 2 + 18 -0.3524346 1 172 3.8421280 2 + 19 -27.3704453 2 173 3.9569151 2 + 20 -20.6762997 2 174 4.1082347 2 + 21 -11.3931520 2 175 4.5740472 2 + 22 -2.6752211 2 176 4.6708844 2 + 23 -1.5223781 2 177 4.8769965 2 + 24 -0.8200903 2 178 5.3434786 2 + 25 -0.6592029 2 179 5.5013079 2 + 26 -0.6484541 2 180 5.5150557 2 + 27 -0.5971838 2 181 5.5463653 2 + 28 -0.4305178 2 182 5.9040644 2 + 29 -27.3589378 3 183 5.9439524 2 + 30 -20.6424071 3 184 6.7424968 2 + 31 -11.3714987 3 185 6.7616978 2 + 32 -2.6680265 3 186 6.7729276 2 + 33 -1.4875492 3 187 6.8348105 2 + 34 -0.7943572 3 188 6.9641932 2 + 35 -0.6622526 3 189 7.2674481 2 + 36 -0.6288967 3 190 7.3008432 2 + 37 -0.6101878 3 191 7.4943469 2 + 38 -0.3339390 3 192 8.2482279 2 + 39 -0.6666225 4 193 9.0799667 2 + 40 -0.6195513 4 194 9.1634797 2 + 41 -0.4264974 4 195 9.6088626 2 + 42 0.0082296 1 196 10.2829384 2 + 43 0.0774756 1 197 14.9904388 2 + 44 0.1210268 1 198 0.1017641 3 + 45 0.1576754 1 199 0.1318030 3 + 46 0.2614543 1 200 0.1790281 3 + 47 0.2737830 1 201 0.2842707 3 + 48 0.3533279 1 202 0.4218414 3 + 49 0.3884437 1 203 0.4817358 3 + 50 0.4294386 1 204 0.5306157 3 + 51 0.4688600 1 205 0.6600550 3 + 52 0.5158159 1 206 0.6919843 3 + 53 0.5695621 1 207 0.7718760 3 + 54 0.6018030 1 208 0.8231958 3 + 55 0.6581866 1 209 0.8848659 3 + 56 0.7210859 1 210 0.9102263 3 + 57 0.7722850 1 211 0.9475887 3 + 58 0.7900032 1 212 1.0961832 3 + 59 0.8470764 1 213 1.1757634 3 + 60 0.8923639 1 214 1.2751476 3 + 61 0.8993807 1 215 1.4377134 3 + 62 0.9755326 1 216 1.5076691 3 + 63 1.0966480 1 217 1.7647881 3 + 64 1.1185673 1 218 1.8722224 3 + 65 1.1571171 1 219 1.9068845 3 + 66 1.3027188 1 220 2.1576047 3 + 67 1.3455799 1 221 2.2336592 3 + 68 1.4531618 1 222 2.3376308 3 + 69 1.5073687 1 223 2.4007312 3 + 70 1.6679958 1 224 2.4667231 3 + 71 1.7983536 1 225 2.5292870 3 + 72 1.8391637 1 226 2.7823571 3 + 73 1.9167405 1 227 2.8291409 3 + 74 2.0174036 1 228 2.8847433 3 + 75 2.1988816 1 229 2.9298475 3 + 76 2.2798575 1 230 3.0053978 3 + 77 2.3323613 1 231 3.0943825 3 + 78 2.3992536 1 232 3.1720488 3 + 79 2.4394489 1 233 3.2503580 3 + 80 2.4966545 1 234 3.3689534 3 + 81 2.5287763 1 235 3.4548320 3 + 82 2.6587414 1 236 3.6107589 3 + 83 2.7414326 1 237 3.7498918 3 + 84 2.8239467 1 238 3.8915519 3 + 85 2.8999382 1 239 4.0757165 3 + 86 2.9178005 1 240 4.0883559 3 + 87 3.1258248 1 241 4.6324370 3 + 88 3.1545728 1 242 4.6736138 3 + 89 3.2223901 1 243 4.9715064 3 + 90 3.2984228 1 244 5.1003870 3 + 91 3.3351837 1 245 5.5096460 3 + 92 3.3782538 1 246 5.5382523 3 + 93 3.4443536 1 247 5.8566262 3 + 94 3.5515836 1 248 5.9326171 3 + 95 3.6137572 1 249 6.0433030 3 + 96 3.7945641 1 250 6.7444088 3 + 97 3.8988957 1 251 6.7789805 3 + 98 3.9812817 1 252 6.8151749 3 + 99 4.0566641 1 253 6.8741552 3 + 100 4.1157670 1 254 7.0154043 3 + 101 4.6217008 1 255 7.2726091 3 + 102 4.6369403 1 256 7.3132834 3 + 103 4.8485222 1 257 7.5119249 3 + 104 4.9264650 1 258 8.0587619 3 + 105 5.0448398 1 259 9.0161417 3 + 106 5.1562145 1 260 9.2922655 3 + 107 5.5102679 1 261 9.8024876 3 + 108 5.5386744 1 262 10.0615095 3 + 109 5.6626006 1 263 14.6426328 3 + 110 5.9205602 1 264 0.1178429 4 + 111 5.9395637 1 265 0.2252024 4 + 112 6.3643577 1 266 0.4225641 4 + 113 6.7421750 1 267 0.4706953 4 + 114 6.7822884 1 268 0.6157050 4 + 115 6.8065482 1 269 0.8414540 4 + 116 6.8320507 1 270 0.8709437 4 + 117 6.9603562 1 271 0.8891885 4 + 118 7.0807118 1 272 1.0076876 4 + 119 7.2620696 1 273 1.1385693 4 + 120 7.3017825 1 274 1.4645823 4 + 121 7.4632734 1 275 1.7555526 4 + 122 7.5361003 1 276 1.8121685 4 + 123 7.9813741 1 277 1.8693681 4 + 124 8.0308674 1 278 2.2626424 4 + 125 9.0264824 1 279 2.3038071 4 + 126 9.2001111 1 280 2.3961525 4 + 127 9.4433768 1 281 2.5011739 4 + 128 9.7683146 1 282 2.7199509 4 + 129 10.1803912 1 283 2.8812592 4 + 130 14.5398436 1 284 2.9354940 4 + 131 14.6046815 1 285 3.1299870 4 + 132 0.1027886 2 286 3.1974717 4 + 133 0.1288605 2 287 3.2816315 4 + 134 0.1746175 2 288 3.3254153 4 + 135 0.3937957 2 289 3.3720750 4 + 136 0.4267514 2 290 3.5153279 4 + 137 0.4556898 2 291 3.8785682 4 + 138 0.5457951 2 292 4.1050701 4 + 139 0.5791466 2 293 4.6489091 4 + 140 0.7196781 2 294 4.6827041 4 + 141 0.7482925 2 295 5.5094658 4 + 142 0.8330271 2 296 5.5389240 4 + 143 0.8864140 2 297 5.7682598 4 + 144 0.9405220 2 298 5.9076387 4 + 145 0.9771328 2 299 5.9278596 4 + 146 1.0828281 2 300 6.7330228 4 + 147 1.1966327 2 301 6.7455919 4 + 148 1.2822127 2 302 6.7695476 4 + 149 1.4823402 2 303 6.9946852 4 + 150 1.5183543 2 304 7.2700927 4 + 151 1.7007835 2 305 7.3004884 4 + 152 1.8167007 2 306 9.0194277 4 + 153 1.8612140 2 307 9.1645363 4 + 154 2.1924468 2 308 9.6685071 4 +------------------------------------------------------------------------ + -261.30803608722033 -31.879870331988158 -27.347202424224694 -20.676299310939914 -20.642406936910255 -11.393150865397386 -11.371497965207562 -4.0810476020899671 -2.6494492349412044 -1.5224920196549299 -1.4876837022589195 -0.84442949134352541 -0.79640427547896242 -0.71160030817983111 -0.65029063263728226 -0.62821293084371577 -0.59876746824194405 -0.35243456549419028 -27.370445341914973 -20.676299680680167 -11.393152016990271 -2.6752210938261758 -1.5223781302466268 -0.82009025383056211 -0.65920289303218826 -0.64845414980340155 -0.59718376243274973 -0.43051782854653992 -27.358937790864566 -20.642407052041087 -11.371498676615433 -2.6680265198726154 -1.4875491712975355 -0.79435717742910816 -0.66225255276867312 -0.62889672592912904 -0.61018776741315883 -0.33393903619220677 -0.66662252928334498 -0.61955134783251053 -0.42649736069122518 8.2296407171900347E-003 7.7475588310192689E-002 0.12102683915556782 0.15767537069086826 0.26145432628834120 0.27378298980817017 0.35332793213385438 0.38844374647136631 0.42943863262093868 0.46886002497996276 0.51581587584280097 0.56956214282275786 0.60180302640396111 0.65818655042223384 0.72108592149661133 0.77228504523715569 0.79000323876874612 0.84707641209860418 0.89236394315881007 0.89938073250483030 0.97553263804699686 1.0966480250580735 1.1185673200224302 1.1571170787543990 1.3027188274869048 1.3455798953463038 1.4531617768703549 1.5073687372616176 1.6679957589435399 1.7983535542632061 1.8391637058517571 1.9167405309171144 2.0174036283238310 2.1988815637525581 2.2798575082124879 2.3323612687265713 2.3992535600813985 2.4394488861550658 2.4966544603630894 2.5287763130284291 2.6587413828871371 2.7414325840432188 2.8239466804536471 2.8999382053262104 2.9178005336692259 3.1258247715255325 3.1545728247789393 3.2223901419393557 3.2984227564850142 3.3351836991620645 3.3782537840069433 3.4443535601926394 3.5515836271789305 3.6137571815035661 3.7945641100804135 3.8988957245200968 3.9812817221002601 4.0566641118481570 4.1157670128647013 4.6217007905022758 4.6369402991286313 4.8485222056032580 4.9264649874256570 5.0448398301756550 5.1562144677637631 5.5102678664034643 5.5386744405408299 5.6626005725497777 5.9205602494869192 5.9395636560509422 6.3643576633565546 6.7421749850087762 6.7822884223710629 6.8065481861989374 6.8320507161057229 6.9603562414956635 7.0807118304484451 7.2620696340345052 7.3017824762733508 7.4632733935127469 7.5361002971158202 7.9813741467003751 8.0308673926969281 9.0264824472785818 9.2001111477264121 9.4433768215046285 9.7683146142043569 10.180391228503810 14.539843599277837 14.604681462093739 0.10278855822814287 0.12886048888863805 0.17461746845076737 0.39379572324998574 0.42675143082993011 0.45568984503337917 0.54579509579902763 0.57914656264935349 0.71967808135988032 0.74829246676365968 0.83302713306746201 0.88641404528663070 0.94052197314213037 0.97713278662132419 1.0828281287912973 1.1966327087136512 1.2822127259106717 1.4823401980000541 1.5183542567862578 1.7007834843658363 1.8167007035410805 1.8612140195527040 2.1924467547925985 2.2707201396577701 2.3260124488558120 2.3743273448410589 2.4731437990630321 2.5094933420965333 2.6759377680762690 2.7933113575427244 2.9109681549759716 2.9425994358429239 3.1346051657537766 3.1379776847492398 3.1960948954138968 3.2798856630620943 3.3574840172678795 3.3684674185132462 3.5621291901914405 3.7365646706834719 3.8421279861134034 3.9569151342165232 4.1082347286579362 4.5740472478088288 4.6708844453500920 4.8769964703943041 5.3434785989160432 5.5013078668388928 5.5150556924823126 5.5463653015696508 5.9040643911515964 5.9439524171285774 6.7424967946108891 6.7616977836617869 6.7729275635216881 6.8348105119569720 6.9641931877015493 7.2674481075522008 7.3008431556816982 7.4943469098347935 8.2482278555705122 9.0799667136576723 9.1634797126437064 9.6088625766838494 10.282938397875510 14.990438821286581 0.10176413960746544 0.13180301891168725 0.17902814141703585 0.28427069156488038 0.42184139568248430 0.48173576732929763 0.53061570099467603 0.66005502409051064 0.69198428692123060 0.77187600937218970 0.82319579504341922 0.88486585884477553 0.91022631368611839 0.94758869677571667 1.0961832367951112 1.1757633985799678 1.2751476182853154 1.4377133853423629 1.5076690602847320 1.7647881256689428 1.8722224152415663 1.9068845437087123 2.1576047053423082 2.2336591539485187 2.3376307858816423 2.4007311966973641 2.4667230537998477 2.5292870473855515 2.7823571395057369 2.8291409293245899 2.8847433333363623 2.9298475419202994 3.0053977741215490 3.0943825383355934 3.1720488403592979 3.2503579790613695 3.3689533996029004 3.4548320270169959 3.6107588828805537 3.7498918356421864 3.8915518564783778 4.0757165251881489 4.0883558982039192 4.6324369590189125 4.6736137968496942 4.9715064117099512 5.1003870358163139 5.5096460360395829 5.5382522817878961 5.8566262198397441 5.9326170845694390 6.0433029513368224 6.7444088035457215 6.7789805136605512 6.8151748823365308 6.8741552104623551 7.0154043042527148 7.2726090566943151 7.3132834036557686 7.5119249271365476 8.0587619128434351 9.0161416712734859 9.2922655379310477 9.8024875830865330 10.061509507573408 14.642632844017539 0.11784286318689623 0.22520239697026995 0.42256414807566411 0.47069527469633815 0.61570504254347824 0.84145400133021475 0.87094370405838661 0.88918847294500636 1.0076876075759884 1.1385692645402763 1.4645822851752239 1.7555525587431871 1.8121685195072119 1.8693680586966617 2.2626423625658183 2.3038071263565802 2.3961524642815020 2.5011738995434962 2.7199509427207986 2.8812591543074935 2.9354939543753589 3.1299870160499066 3.1974716712451836 3.2816315324590835 3.3254152811980457 3.3720750317591479 3.5153278681910640 3.8785682332592097 4.1050701302345978 4.6489091188092040 4.6827040827189199 5.5094658233714409 5.5389239588530641 5.7682598396146023 5.9076386776276637 5.9278595911313134 6.7330227830426992 6.7455918508306558 6.7695475882590950 6.9946851528183327 7.2700927461441536 7.3004883588029141 9.0194277201409143 9.1645363252705376 9.6685070844293222 + @CHECKOUT-I, Total execution time (CPU/WALL): 665.73/ 137.45 seconds. +--executable xvtran finished with status 0 in 137.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 160356759 + PPPH 98302320 + PPHH 15098982 + PHPH 7778148 + PHHH 2401245 + HHHH 97573 + + TOTAL 284035027 + @CHECKOUT-I, Total execution time (CPU/WALL): 39.81/ 34.38 seconds. +--executable xintprc finished with status 0 in 34.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.59/ 6.71 seconds. +--executable xfillfc finished with status 0 in 6.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00145 2.00141 2.00060 2.00013 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98031 1.98021 1.98016 1.96121 1.96115 1.96050 + 1.96024 1.95067 1.93843 1.93816 1.93791 1.93761 1.93697 1.93432 + 1.93152 1.93137 1.93103 1.92833 1.91599 1.89695 1.88745 1.88280 + 1.87751 0.12834 0.11537 0.11269 0.10242 0.08077 0.07710 0.07315 + 0.07036 0.06316 0.02748 0.02644 0.02600 0.02568 0.02344 0.02342 + 0.01805 0.01714 0.01707 0.01467 0.01295 0.01258 0.01229 0.01211 + 0.01191 0.01127 0.00977 0.00976 0.00921 0.00919 0.00898 0.00894 + 0.00879 0.00855 0.00840 0.00825 0.00814 0.00804 0.00804 0.00801 + 0.00787 0.00753 0.00722 0.00701 0.00699 0.00691 0.00677 0.00669 + 0.00629 0.00622 0.00586 0.00553 0.00549 0.00511 0.00477 0.00453 + 0.00438 0.00425 0.00422 0.00412 0.00369 0.00317 0.00315 0.00299 + 0.00293 0.00291 0.00282 0.00279 0.00266 0.00260 0.00256 0.00248 + 0.00245 0.00237 0.00234 0.00223 0.00213 0.00207 0.00170 0.00170 + 0.00166 0.00162 0.00151 0.00146 0.00146 0.00144 0.00143 0.00140 + 0.00139 0.00136 0.00114 0.00111 0.00110 0.00108 0.00106 0.00096 + 0.00094 0.00091 0.00088 0.00087 0.00087 0.00078 0.00074 0.00073 + 0.00073 0.00072 0.00070 0.00069 0.00066 0.00063 0.00063 0.00062 + 0.00060 0.00060 0.00059 0.00057 0.00056 0.00053 0.00053 0.00053 + 0.00052 0.00051 0.00051 0.00050 0.00049 0.00049 0.00048 0.00048 + 0.00048 0.00048 0.00048 0.00046 0.00046 0.00044 0.00042 0.00042 + 0.00042 0.00040 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00036 0.00036 0.00034 0.00033 0.00033 0.00033 + 0.00033 0.00033 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 + 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 0.00027 0.00026 + 0.00026 0.00026 0.00025 0.00025 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00021 0.00021 0.00021 0.00021 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 + 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 + 0.00001 0.00000 -.00000 -.00006 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1126.72/ 173.19 seconds. +--executable xdens finished with status 0 in 173.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 76.91/ 60.10 seconds. +--executable xanti finished with status 0 in 60.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 897.20/ 29.69 seconds. +--executable xbcktrn finished with status 0 in 29.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2927680315 + C #2 y -2.0453446629 + C #2 z 1.4079174756 + C #3 x 2.7027955016 + C #3 z -0.0742408234 + O #4 y 2.6486997434 + O #4 z -1.7017959012 + O #5 x -3.3171319715 + O #5 z 0.0753512175 + + + FE#1 0.0000000000 0.0000000000 0.2927680315 + C #2 1 0.0000000000 -1.0226723314 0.7039587378 + C #2 2 0.0000000000 1.0226723314 0.7039587378 + C #3 1 1.3513977508 0.0000000000 -0.0371204117 + C #3 2 -1.3513977508 0.0000000000 -0.0371204117 + O #4 1 0.0000000000 1.3243498717 -0.8508979506 + O #4 2 0.0000000000 -1.3243498717 -0.8508979506 + O #5 1 -1.6585659858 0.0000000000 0.0376756088 + O #5 2 1.6585659858 0.0000000000 0.0376756088 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -39.2090192529 + C #2 y -22.5764796513 + C #2 z -1.2328616311 + C #3 x 12.0765446693 + C #3 z -6.3375374740 + O #4 y -93.9616924315 + O #4 z 53.8125783334 + O #5 x 109.4813738402 + O #5 z -7.0331599755 + + + FE#1 0.0000000000 0.0000000000 -39.2090192529 + C #2 1 0.0000000000 -11.2882398257 -0.6164308155 + C #2 2 0.0000000000 11.2882398257 -0.6164308155 + C #3 1 6.0382723346 0.0000000000 -3.1687687370 + C #3 2 -6.0382723346 0.0000000000 -3.1687687370 + O #4 1 0.0000000000 -46.9808462157 26.9062891667 + O #4 2 0.0000000000 46.9808462157 26.9062891667 + O #5 1 54.7406869201 0.0000000000 -3.5165799877 + O #5 2 -54.7406869201 0.0000000000 -3.5165799877 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.2227747630 + C #2 y -0.7376532467 + C #2 z 0.5293990289 + C #3 x 0.9972326534 + C #3 z -0.0364143023 + O #4 y 1.1574313790 + O #4 z -0.7479028385 + O #5 x -1.4859044302 + O #5 z 0.0321433489 + + + FE#1 0.0000000000 0.0000000000 0.2227747630 + C #2 1 0.0000000000 -0.3688266233 0.2646995145 + C #2 2 0.0000000000 0.3688266233 0.2646995145 + C #3 1 0.4986163267 0.0000000000 -0.0182071512 + C #3 2 -0.4986163267 0.0000000000 -0.0182071512 + O #4 1 0.0000000000 0.5787156895 -0.3739514193 + O #4 2 0.0000000000 -0.5787156895 -0.3739514193 + O #5 1 -0.7429522151 0.0000000000 0.0160716744 + O #5 2 0.7429522151 0.0000000000 0.0160716744 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.01432881 -5.11991403 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.12 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 21.4899117255 + C #2 y 8.1254509397 + C #2 z 2.9775770807 + C #3 x -0.6916405939 + C #3 z 2.3164564087 + O #4 y 52.6587628694 + O #4 z -30.5168357930 + O #5 x -62.1945276643 + O #5 z 3.7328905781 + + + FE#1 0.0000000000 0.0000000000 21.4899117255 + C #2 1 0.0000000000 4.0627254699 1.4887885404 + C #2 2 0.0000000000 -4.0627254699 1.4887885404 + C #3 1 -0.3458202970 0.0000000000 1.1582282043 + C #3 2 0.3458202970 0.0000000000 1.1582282043 + O #4 1 0.0000000000 26.3293814347 -15.2584178965 + O #4 2 0.0000000000 -26.3293814347 -15.2584178965 + O #5 1 -31.0972638322 0.0000000000 1.8664452890 + O #5 2 31.0972638322 0.0000000000 1.8664452890 + + + Evaluation of 2e integral derivatives required 8076.82 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000015126 + C #2 y -0.0000062668 + C #2 z 0.0000014516 + C #3 x 0.0000047023 + C #3 z -0.0000010112 + O #4 y 0.0000087974 + O #4 z -0.0000016983 + O #5 x 0.0000058326 + O #5 z -0.0000002548 + + + FE#1 0.0000000000 0.0000000000 0.0000015126 + C #2 1 0.0000000000 -0.0000031334 0.0000007258 + C #2 2 0.0000000000 0.0000031334 0.0000007258 + C #3 1 0.0000023512 0.0000000000 -0.0000005056 + C #3 2 -0.0000023512 0.0000000000 -0.0000005056 + O #4 1 0.0000000000 0.0000043987 -0.0000008491 + O #4 2 0.0000000000 -0.0000043987 -0.0000008491 + O #5 1 0.0000029163 0.0000000000 -0.0000001274 + O #5 2 -0.0000029163 0.0000000000 -0.0000001274 + + + Molecular gradient norm 0.135E-04 + + Total dipole moment + ------------------- + + au Debye + + z -0.69436486 -1.76489975 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8081.89/ 408.20 seconds. +--executable xvdint finished with status 0 in 408.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8998052782159910E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000001512606364 + 0.000000000000000 -0.000003133412161 0.000000725813452 + 0.000000000000000 0.000003133412161 0.000000725813452 + 0.000002351151628 0.000000000000000 -0.000000505598218 + -0.000002351151628 0.000000000000000 -0.000000505598218 + 0.000000000000000 0.000004398683513 -0.000000849142520 + 0.000000000000000 -0.000004398683513 -0.000000849142520 + 0.000002916288667 0.000000000000000 -0.000000127375885 + -0.000002916288667 0.000000000000000 -0.000000127375885 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000002 + [RC1 ] 3.367378555879760 0.000003141499462 + [AC1 ] 1.126975975891818 0.000002323388870 + [RC1 ] 3.367378555879760 0.000003141499462 + [AC1 ] 1.126975975891818 0.000002323388870 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.452001827073399 0.000002364280965 + [AC2 ] 1.598559948556294 0.000001519347761 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.452001827073399 0.000002364280965 + [AC2 ] 1.598559948556294 0.000001519347761 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.539217015206123 -0.000004274609016 + [AO1 ] 1.076195587432822 -0.000007425810444 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.539217015206123 -0.000004274609016 + [AO1 ] 1.076195587432822 -0.000007425810444 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.617829889745346 0.000002918521916 + [AO2 ] 1.595083889187934 0.000000317495815 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.617829889745346 0.000002918521916 + [AO2 ] 1.595083889187934 0.000000317495815 + [D180 ] 3.141592653589793 -0.000000000000000 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.168794 -0.274326 0.169354 0.057082 -0.162972 + AC1 -0.274326 1.404842 -0.052545 0.208333 0.269965 + RC2 0.169354 -0.052545 1.551091 -0.116182 -0.137024 + AC2 0.057082 0.208333 -0.116182 1.304208 -0.049577 + RO1 -0.162972 0.269965 -0.137024 -0.049577 1.153266 + AO1 0.278690 -1.147698 0.125076 -0.148328 -0.293694 + RO2 -0.193831 0.222189 -0.583786 0.115748 0.178990 + AO2 -0.062909 -0.041942 0.073196 -0.766901 0.060141 + + AO1 RO2 AO2 + RC1 0.278690 -0.193831 -0.062909 + AC1 -1.147698 0.222189 -0.041942 + RC2 0.125076 -0.583786 0.073196 + AC2 -0.148328 0.115748 -0.766901 + RO1 -0.293694 0.178990 0.060141 + AO1 1.226345 -0.174692 0.007280 + RO2 -0.174692 1.554614 -0.064972 + AO2 0.007280 -0.064972 0.816706 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.011067 0.006672 0.257842 0.239002 0.872467 + AC1 -0.675361 0.035231 0.060006 -0.153393 0.192764 + RC2 0.056094 -0.003239 -0.695905 0.087201 0.067366 + AC2 0.023812 -0.596308 -0.047147 0.097754 -0.149777 + RO1 -0.029689 -0.004321 -0.005595 0.936773 -0.129390 + AO1 -0.733041 -0.045766 -0.143748 0.114034 -0.139927 + RO2 0.042321 0.001038 -0.648230 -0.060157 0.346129 + AO2 -0.005471 -0.800629 0.050126 -0.089570 0.136180 + + 6 7 8 + RC1 0.222606 0.048773 0.251192 + AC1 0.099696 -0.376385 -0.571624 + RC2 0.244072 -0.595193 0.294263 + AC2 0.712581 0.255874 -0.190775 + RO1 -0.197167 -0.075758 -0.245294 + AO1 -0.048866 0.344558 0.534977 + RO2 -0.243899 0.511923 -0.364733 + AO2 -0.521934 -0.222945 0.088108 + The eigenvalues of the Hessian matrix: + 0.15824 0.24901 0.96067 0.99656 1.00422 1.85739 + 1.99361 2.96017 + Gradients along Hessian eigenvectors: + 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 + -0.00000 -0.00001 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00003. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0000031415 -0.0000020024 1.7819399835 1.7819379811 + AC1 0.0000023234 0.0008859903 64.5709670312 64.5718530215 + RC2 0.0000023643 -0.0000018074 1.8267206899 1.8267188825 + AC2 0.0000015193 -0.0001252593 91.5907383509 91.5906130916 + RO1 -0.0000042746 0.0000028866 2.9312273963 2.9312302828 + AO1 -0.0000074258 0.0012739499 61.6614650905 61.6627390404 + RO2 0.0000029185 -0.0000020717 2.9728275378 2.9728254661 + AO2 0.0000003175 -0.0001457704 91.3915748198 91.3914290494 +-------------------------------------------------------------------------- + Minimum force: 0.000000317 / RMS force: 0.000003626 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.78194 1.68075 0.00000 + C [ 4] 1.78194 1.68075 3.21860 0.00000 + C [ 5] 1.82672 2.24192 2.56706 2.56706 0.00000 + C [ 6] 1.82672 2.24192 2.56706 2.56706 3.65203 + O [ 7] 2.93123 2.58382 1.15513 4.23580 3.47421 + O [ 8] 2.93123 2.58382 4.23580 1.15513 3.47421 + O [ 9] 2.97283 3.25280 3.48188 3.48188 1.14614 + O [10] 2.97283 3.25280 3.48188 3.48188 4.79802 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.47421 0.00000 + O [ 8] 3.47421 5.15989 0.00000 + O [ 9] 4.79802 4.19889 4.19889 0.00000 + O [10] 1.14614 4.19889 4.19889 5.94390 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.250000255821728 +RC1 = 1.781937981086916 +AC1 = 64.571853021538416 +D180 = 180.000000000000000 +RC2 = 1.826718882505173 +AC2 = 91.590613091601995 +D90 = 90.000000000000000 +RO1 = 2.931230282835953 +AO1 = 61.662739040359241 +RO2 = 2.972825466107672 +AO2 = 91.391429049383291 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 18-10-10-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 500 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 0.0000000 -0.6679033 + Electron density -0.0000000 -3.0411396 0.7780248 + Electron density -0.0000000 3.0411396 0.7780248 + Electron density 3.4506715 -0.0000000 -0.7637311 + Electron density -3.4506715 -0.0000000 -0.7637311 + Electron density -0.0000000 -4.8753878 1.9614537 + Electron density -0.0000000 4.8753878 1.9614537 + Electron density 5.6161730 -0.0000000 -0.8043333 + Electron density -5.6161730 -0.0000000 -0.8043333 + Field gradient 0.0000000 0.0000000 -0.6679033 + Field gradient -0.0000000 -3.0411396 0.7780248 + Field gradient -0.0000000 3.0411396 0.7780248 + Field gradient 3.4506715 -0.0000000 -0.7637311 + Field gradient -3.4506715 -0.0000000 -0.7637311 + Field gradient -0.0000000 -4.8753878 1.9614537 + Field gradient -0.0000000 4.8753878 1.9614537 + Field gradient 5.6161730 -0.0000000 -0.8043333 + Field gradient -5.6161730 -0.0000000 -0.8043333 + Potential 0.0000000 0.0000000 -0.6679033 + Potential -0.0000000 -3.0411396 0.7780248 + Potential -0.0000000 3.0411396 0.7780248 + Potential 3.4506715 -0.0000000 -0.7637311 + Potential -3.4506715 -0.0000000 -0.7637311 + Potential -0.0000000 -4.8753878 1.9614537 + Potential -0.0000000 4.8753878 1.9614537 + Potential 5.6161730 -0.0000000 -0.8043333 + Potential -5.6161730 -0.0000000 -0.8043333 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 16.04/ 14.11 seconds. +--executable xvprop finished with status 0 in 14.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 18 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = -0.7975750968 + Components of second moment + XX = 693.2315266789 YY = 539.3760420784 ZZ = 139.7136550142 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = -0.6700175104 YY = -4.2694860250 ZZ = 4.9395035353 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = -0.0000000000 ZZZ = 13.7007551924 + XXY = 0.0000000000 XXZ = 23.9598365544 XYY = -0.0000000000 + YYZ = -37.6605917468 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7588059658 p**4 = -35.8046212881 Total = -9.0458153223 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 3 122.0784955936 + 4 122.0784955936 + 5 122.1471317656 + 6 122.1471317656 + 7 299.1290018804 + 8 299.1290018804 + 9 299.1716747954 + 10 299.1716747954 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 1.2215680877 YY = -1.1563962539 ZZ = -0.0651718300 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.5563083529 YY = -0.5674480202 ZZ = 0.0111396673 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.6754724594 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.5563083529 YY = -0.5674480202 ZZ = 0.0111396673 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.6754724594 + Z-matrix center 5: + Atomic charge is 6 + XX = -1.0758338290 YY = 0.5385788933 ZZ = 0.5372549358 + XY = -0.0000000000 XZ = 0.0092719933 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = -1.0758338290 YY = 0.5385788933 ZZ = 0.5372549358 + XY = 0.0000000000 XZ = -0.0092719933 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.3245867549 YY = -0.2117108420 ZZ = -0.1128759128 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.1263232581 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.3245867549 YY = -0.2117108420 ZZ = -0.1128759128 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.1263232581 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.4226143929 YY = 0.0583431767 ZZ = 0.3642712163 + XY = -0.0000000000 XZ = 0.0014788177 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.4226143929 YY = 0.0583431767 ZZ = 0.3642712163 + XY = 0.0000000000 XZ = -0.0014788177 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.7232185121 + 3 -14.6236979902 + 4 -14.6236979902 + 5 -14.6054794152 + 6 -14.6054794152 + 7 -22.2624598258 + 8 -22.2624598258 + 9 -22.2294013941 + 10 -22.2294013941 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = -0.6943648632 + Components of second moment + XX = 691.2983819358 YY = 538.1138162784 ZZ = 139.8470953397 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 0.6987344954 YY = -3.9071124337 ZZ = 3.2083779383 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = -0.0000000000 ZZZ = 8.4335670037 + XXY = 0.0000000000 XXZ = 16.3589523047 XYY = -0.0000000000 + YYZ = -24.7925193084 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7600414026 p**4 = -35.8086742445 Total = -9.0486328419 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 3 121.8691585050 + 4 121.8691585050 + 5 121.9275283678 + 6 121.9275283678 + 7 299.2576784856 + 8 299.2576784856 + 9 299.2975140059 + 10 299.2975140059 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 0.7856806823 YY = -0.9756278255 ZZ = 0.1899471469 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.4181100270 YY = -0.3908903689 ZZ = -0.0272196580 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.4380044007 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.4181100270 YY = -0.3908903689 ZZ = -0.0272196580 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.4380044007 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.7425145857 YY = 0.3768661714 ZZ = 0.3656484143 + XY = -0.0000000000 XZ = -0.0020767702 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = -0.7425145857 YY = 0.3768661714 ZZ = 0.3656484143 + XY = 0.0000000000 XZ = 0.0020767702 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.2557213647 YY = -0.1478839524 ZZ = -0.1078374122 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0944698467 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.2557213647 YY = -0.1478839524 ZZ = -0.1078374122 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0944698467 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.3408843135 YY = 0.0464564083 ZZ = 0.2944279052 + XY = -0.0000000000 XZ = 0.0176753113 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.3408843135 YY = 0.0464564083 ZZ = 0.2944279052 + XY = 0.0000000000 XZ = -0.0176753113 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6989484953 + 3 -14.6689962217 + 4 -14.6689962217 + 5 -14.6460264783 + 6 -14.6460264783 + 7 -22.2742613522 + 8 -22.2742613522 + 9 -22.2420384224 + 10 -22.2420384224 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00004266 + 1 S 2.00047467 + 1 S 1.98332037 + 1 S 0.37775700 + 1 S 0.02935901 + 1 S 0.00321521 + 1 S -0.02828850 + 1 P 2.00000243 + 1 P 1.99349958 + 1 P -0.00122523 + 1 P 0.66698272 + 1 P -0.76076115 + 1 P 0.15014265 + 1 P 2.00001517 + 1 P 1.97492358 + 1 P -0.00414123 + 1 P -0.03066818 + 1 P 0.58573337 + 1 P -0.17689917 + 1 P 2.00001532 + 1 P 1.99208854 + 1 P 0.00025160 + 1 P 0.08654423 + 1 P -0.00657069 + 1 P 0.01798610 + 1 D 0.25865140 + 1 D 0.03519432 + 1 D 0.00300275 + 1 D -0.00055338 + 1 D 1.63635198 + 1 D 0.02279374 + 1 D 0.00243928 + 1 D 0.02228647 + 1 D 1.79348104 + 1 D 0.01297419 + 1 D 0.00188516 + 1 D 0.00449613 + 1 D 0.71094662 + 1 D 0.02715738 + 1 D 0.00260808 + 1 D 0.00360667 + 1 D 1.61247479 + 1 D 0.01848213 + 1 D 0.00136217 + 1 D 0.00961052 + 1 D 1.00001402 + 1 D 0.01735433 + 1 D 0.00188142 + 1 D 0.01654589 + 1 F 0.00002277 + 1 F 0.00129746 + 1 F 0.00006955 + 1 F 0.00097216 + 1 F 0.00005241 + 1 F 0.00042566 + 1 F 0.00003225 + 1 F 0.00104459 + 1 F 0.00000166 + 1 F 0.00015087 + 1 F 0.00000948 + 1 F 0.00103599 + 1 F 0.00001213 + 1 F 0.00046206 + 1 F 0.00002296 + 1 F 0.00149758 + 1 F 0.00001524 + 1 F 0.00058770 + 1 F 0.00001836 + 1 F 0.00032137 + 1 G 0.00000880 + 1 G 0.00000788 + 1 G 0.00002048 + 1 G 0.00000977 + 1 G 0.00000279 + 1 G 0.00002297 + 1 G 0.00000170 + 1 G 0.00000102 + 1 G 0.00000832 + 1 G 0.00002139 + 1 G 0.00000229 + 1 G 0.00001269 + 1 G 0.00001537 + 1 G 0.00001221 + 1 G 0.00000861 + 3 S 1.99838091 + 4 S 1.99838091 + 3 S -0.00313282 + 4 S -0.00313282 + 3 S 1.64833361 + 4 S 1.64833361 + 3 S -0.18760317 + 4 S -0.18760317 + 3 P -0.00761153 + 4 P -0.00761153 + 3 P 0.62857318 + 4 P 0.62857318 + 3 P -0.08501364 + 4 P -0.08501364 + 3 P -0.07162482 + 4 P -0.07162482 + 3 P 1.04998613 + 4 P 1.04998613 + 3 P -0.08038888 + 4 P -0.08038888 + 3 P -0.03740960 + 4 P -0.03740960 + 3 P 0.85181007 + 4 P 0.85181007 + 3 P -0.09051087 + 4 P -0.09051087 + 3 D 0.00276493 + 4 D 0.00276493 + 3 D 0.00296271 + 4 D 0.00296271 + 3 D 0.00975646 + 4 D 0.00975646 + 3 D 0.04365540 + 4 D 0.04365540 + 3 D 0.00383639 + 4 D 0.00383639 + 3 D 0.01641606 + 4 D 0.01641606 + 3 D 0.00981114 + 4 D 0.00981114 + 3 D 0.02795001 + 4 D 0.02795001 + 3 D 0.01339608 + 4 D 0.01339608 + 3 D 0.02291966 + 4 D 0.02291966 + 3 D 0.00584226 + 4 D 0.00584226 + 3 D 0.02308698 + 4 D 0.02308698 + 3 F 0.00097092 + 4 F 0.00097092 + 3 F 0.00122868 + 4 F 0.00122868 + 3 F 0.00056426 + 4 F 0.00056426 + 3 F 0.00240987 + 4 F 0.00240987 + 3 F 0.00369271 + 4 F 0.00369271 + 3 F 0.00012120 + 4 F 0.00012120 + 3 F 0.00227272 + 4 F 0.00227272 + 3 F 0.00315945 + 4 F 0.00315945 + 3 F 0.00477775 + 4 F 0.00477775 + 3 F 0.00060210 + 4 F 0.00060210 + 5 S 1.99829774 + 6 S 1.99829774 + 5 S -0.00278077 + 6 S -0.00278077 + 5 S 1.67152094 + 6 S 1.67152094 + 5 S -0.21453478 + 6 S -0.21453478 + 5 P -0.09106572 + 6 P -0.09106572 + 5 P 1.24143696 + 6 P 1.24143696 + 5 P -0.08294869 + 6 P -0.08294869 + 5 P -0.00682766 + 6 P -0.00682766 + 5 P 0.64062031 + 6 P 0.64062031 + 5 P -0.09848375 + 6 P -0.09848375 + 5 P -0.01001903 + 6 P -0.01001903 + 5 P 0.63138340 + 6 P 0.63138340 + 5 P -0.08494158 + 6 P -0.08494158 + 5 D 0.01081215 + 6 D 0.01081215 + 5 D 0.00773553 + 6 D 0.00773553 + 5 D 0.01386745 + 6 D 0.01386745 + 5 D 0.06214269 + 6 D 0.06214269 + 5 D 0.01298779 + 6 D 0.01298779 + 5 D 0.05176774 + 6 D 0.05176774 + 5 D 0.00270040 + 6 D 0.00270040 + 5 D 0.00303227 + 6 D 0.00303227 + 5 D 0.00006990 + 6 D 0.00006990 + 5 D 0.00202927 + 6 D 0.00202927 + 5 D 0.00279089 + 6 D 0.00279089 + 5 D 0.00276594 + 6 D 0.00276594 + 5 F 0.00192950 + 6 F 0.00192950 + 5 F 0.00576627 + 6 F 0.00576627 + 5 F 0.00576721 + 6 F 0.00576721 + 5 F 0.00150650 + 6 F 0.00150650 + 5 F 0.00025237 + 6 F 0.00025237 + 5 F 0.00163077 + 6 F 0.00163077 + 5 F 0.00108263 + 6 F 0.00108263 + 5 F 0.00036726 + 6 F 0.00036726 + 5 F 0.00036690 + 6 F 0.00036690 + 5 F 0.00108793 + 6 F 0.00108793 + 7 S 1.99721364 + 8 S 1.99721364 + 7 S -0.00411366 + 8 S -0.00411366 + 7 S 1.84560832 + 8 S 1.84560832 + 7 S -0.07938259 + 8 S -0.07938259 + 7 P 0.00876581 + 8 P 0.00876581 + 7 P 1.48250770 + 8 P 1.48250770 + 7 P -0.01140739 + 8 P -0.01140739 + 7 P -0.02997958 + 8 P -0.02997958 + 7 P 1.54861722 + 8 P 1.54861722 + 7 P -0.08586945 + 8 P -0.08586945 + 7 P -0.00854819 + 8 P -0.00854819 + 7 P 1.53831991 + 8 P 1.53831991 + 7 P -0.04461945 + 8 P -0.04461945 + 7 D 0.00047115 + 8 D 0.00047115 + 7 D 0.00161294 + 8 D 0.00161294 + 7 D 0.00093563 + 8 D 0.00093563 + 7 D 0.00780906 + 8 D 0.00780906 + 7 D 0.00038995 + 8 D 0.00038995 + 7 D 0.00325834 + 8 D 0.00325834 + 7 D 0.00112181 + 8 D 0.00112181 + 7 D 0.00637740 + 8 D 0.00637740 + 7 D 0.00198354 + 8 D 0.00198354 + 7 D 0.00783516 + 8 D 0.00783516 + 7 D 0.00053661 + 8 D 0.00053661 + 7 D 0.00432280 + 8 D 0.00432280 + 7 F 0.00010477 + 8 F 0.00010477 + 7 F 0.00019524 + 8 F 0.00019524 + 7 F 0.00009654 + 8 F 0.00009654 + 7 F 0.00023215 + 8 F 0.00023215 + 7 F 0.00038826 + 8 F 0.00038826 + 7 F 0.00000637 + 8 F 0.00000637 + 7 F 0.00021528 + 8 F 0.00021528 + 7 F 0.00052067 + 8 F 0.00052067 + 7 F 0.00048805 + 8 F 0.00048805 + 7 F 0.00008028 + 8 F 0.00008028 + 9 S 1.99717066 + 10 S 1.99717066 + 9 S -0.00378908 + 10 S -0.00378908 + 9 S 1.85109517 + 10 S 1.85109517 + 9 S -0.08178456 + 10 S -0.08178456 + 9 P -0.04809382 + 10 P -0.04809382 + 9 P 1.57059086 + 10 P 1.57059086 + 9 P -0.12124450 + 10 P -0.12124450 + 9 P 0.00806019 + 10 P 0.00806019 + 9 P 1.51524711 + 10 P 1.51524711 + 9 P -0.02170746 + 10 P -0.02170746 + 9 P 0.00967097 + 10 P 0.00967097 + 9 P 1.47178070 + 10 P 1.47178070 + 9 P -0.02228947 + 10 P -0.02228947 + 9 D 0.00193617 + 10 D 0.00193617 + 9 D 0.00660461 + 10 D 0.00660461 + 9 D 0.00137497 + 10 D 0.00137497 + 9 D 0.01099163 + 10 D 0.01099163 + 9 D 0.00141514 + 10 D 0.00141514 + 9 D 0.01159825 + 10 D 0.01159825 + 9 D 0.00048605 + 10 D 0.00048605 + 9 D 0.00166084 + 10 D 0.00166084 + 9 D 0.00000065 + 10 D 0.00000065 + 9 D 0.00000332 + 10 D 0.00000332 + 9 D 0.00048273 + 10 D 0.00048273 + 9 D 0.00164554 + 10 D 0.00164554 + 9 F 0.00034590 + 10 F 0.00034590 + 9 F 0.00059088 + 10 F 0.00059088 + 9 F 0.00060965 + 10 F 0.00060965 + 9 F 0.00026498 + 10 F 0.00026498 + 9 F 0.00000121 + 10 F 0.00000121 + 9 F 0.00025529 + 10 F 0.00025529 + 9 F 0.00011428 + 10 F 0.00011428 + 9 F 0.00004164 + 10 F 0.00004164 + 9 F 0.00003348 + 10 F 0.00003348 + 9 F 0.00011081 + 10 F 0.00011081 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.07705574 + 3 5.81598633 + 4 5.81598633 + 5 5.78411673 + 6 5.78411673 + 7 8.19609427 + 8 8.19609427 + 9 8.16527480 + 10 8.16527480 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00002760 + 1 S 2.00022870 + 1 S 1.98536856 + 1 S 0.48544748 + 1 S 0.03913968 + 1 S 0.00134330 + 1 S -0.03436046 + 1 P 1.99999733 + 1 P 1.98953429 + 1 P 0.00066086 + 1 P 0.62352173 + 1 P -0.60610021 + 1 P 0.11975009 + 1 P 2.00000401 + 1 P 1.97388712 + 1 P -0.00162340 + 1 P 0.05014057 + 1 P 0.50497300 + 1 P -0.15451147 + 1 P 2.00000600 + 1 P 1.99292171 + 1 P 0.00152578 + 1 P 0.09585150 + 1 P -0.01384363 + 1 P 0.01981927 + 1 D 0.48067518 + 1 D 0.02572137 + 1 D 0.00303049 + 1 D 0.01075396 + 1 D 1.45758374 + 1 D 0.04363076 + 1 D 0.00445378 + 1 D 0.03060968 + 1 D 1.55322574 + 1 D 0.04081581 + 1 D 0.00485241 + 1 D 0.02861122 + 1 D 0.73533076 + 1 D 0.02784404 + 1 D 0.00336880 + 1 D 0.01319329 + 1 D 1.48736927 + 1 D 0.03249639 + 1 D 0.00297658 + 1 D 0.02179213 + 1 D 0.96639501 + 1 D 0.02479397 + 1 D 0.00286535 + 1 D 0.02202359 + 1 F 0.00023903 + 1 F 0.00199774 + 1 F 0.00052796 + 1 F 0.00280439 + 1 F 0.00060028 + 1 F 0.00245836 + 1 F 0.00057260 + 1 F 0.00306763 + 1 F 0.00091773 + 1 F 0.00306337 + 1 F 0.00069932 + 1 F 0.00294001 + 1 F 0.00029998 + 1 F 0.00148502 + 1 F 0.00071405 + 1 F 0.00336308 + 1 F 0.00075066 + 1 F 0.00286139 + 1 F 0.00037102 + 1 F 0.00136646 + 1 G 0.00003221 + 1 G 0.00006886 + 1 G 0.00008137 + 1 G 0.00009601 + 1 G 0.00011237 + 1 G 0.00011317 + 1 G 0.00007059 + 1 G 0.00012071 + 1 G 0.00012760 + 1 G 0.00009080 + 1 G 0.00003169 + 1 G 0.00009017 + 1 G 0.00012121 + 1 G 0.00008901 + 1 G 0.00003712 + 3 S 1.99752763 + 4 S 1.99752763 + 3 S 0.00276541 + 4 S 0.00276541 + 3 S 1.56323598 + 4 S 1.56323598 + 3 S -0.20586686 + 4 S -0.20586686 + 3 P -0.01320994 + 4 P -0.01320994 + 3 P 0.75832481 + 4 P 0.75832481 + 3 P -0.09278391 + 4 P -0.09278391 + 3 P -0.07824084 + 4 P -0.07824084 + 3 P 1.04808544 + 4 P 1.04808544 + 3 P -0.07420798 + 4 P -0.07420798 + 3 P -0.04543888 + 4 P -0.04543888 + 3 P 0.94320825 + 4 P 0.94320825 + 3 P -0.08937530 + 4 P -0.08937530 + 3 D 0.00357297 + 4 D 0.00357297 + 3 D 0.00497117 + 4 D 0.00497117 + 3 D 0.01089039 + 4 D 0.01089039 + 3 D 0.04211314 + 4 D 0.04211314 + 3 D 0.00511255 + 4 D 0.00511255 + 3 D 0.01773788 + 4 D 0.01773788 + 3 D 0.01029202 + 4 D 0.01029202 + 3 D 0.02472363 + 4 D 0.02472363 + 3 D 0.01383250 + 4 D 0.01383250 + 3 D 0.02272216 + 4 D 0.02272216 + 3 D 0.00651044 + 4 D 0.00651044 + 3 D 0.02095803 + 4 D 0.02095803 + 3 F 0.00093107 + 4 F 0.00093107 + 3 F 0.00167613 + 4 F 0.00167613 + 3 F 0.00083086 + 4 F 0.00083086 + 3 F 0.00248405 + 4 F 0.00248405 + 3 F 0.00350116 + 4 F 0.00350116 + 3 F 0.00048199 + 4 F 0.00048199 + 3 F 0.00211905 + 4 F 0.00211905 + 3 F 0.00361040 + 4 F 0.00361040 + 3 F 0.00431929 + 4 F 0.00431929 + 3 F 0.00078861 + 4 F 0.00078861 + 5 S 1.99754065 + 6 S 1.99754065 + 5 S 0.00346489 + 6 S 0.00346489 + 5 S 1.58363568 + 6 S 1.58363568 + 5 S -0.23354347 + 6 S -0.23354347 + 5 P -0.10400695 + 6 P -0.10400695 + 5 P 1.17007701 + 6 P 1.17007701 + 5 P -0.07426340 + 6 P -0.07426340 + 5 P -0.01385540 + 6 P -0.01385540 + 5 P 0.77755057 + 6 P 0.77755057 + 5 P -0.10379228 + 6 P -0.10379228 + 5 P -0.01550261 + 6 P -0.01550261 + 5 P 0.77434682 + 6 P 0.77434682 + 5 P -0.09697118 + 6 P -0.09697118 + 5 D 0.01130653 + 6 D 0.01130653 + 5 D 0.00886160 + 6 D 0.00886160 + 5 D 0.01480437 + 6 D 0.01480437 + 5 D 0.05702692 + 6 D 0.05702692 + 5 D 0.01400586 + 6 D 0.01400586 + 5 D 0.04818289 + 6 D 0.04818289 + 5 D 0.00352584 + 6 D 0.00352584 + 5 D 0.00490807 + 6 D 0.00490807 + 5 D 0.00150709 + 6 D 0.00150709 + 5 D 0.00542814 + 6 D 0.00542814 + 5 D 0.00364145 + 6 D 0.00364145 + 5 D 0.00486077 + 6 D 0.00486077 + 5 F 0.00221129 + 6 F 0.00221129 + 5 F 0.00506136 + 6 F 0.00506136 + 5 F 0.00501590 + 6 F 0.00501590 + 5 F 0.00206018 + 6 F 0.00206018 + 5 F 0.00088667 + 6 F 0.00088667 + 5 F 0.00212074 + 6 F 0.00212074 + 5 F 0.00101516 + 6 F 0.00101516 + 5 F 0.00049606 + 6 F 0.00049606 + 5 F 0.00049222 + 6 F 0.00049222 + 5 F 0.00100433 + 6 F 0.00100433 + 7 S 1.99653001 + 8 S 1.99653001 + 7 S 0.00439235 + 8 S 0.00439235 + 7 S 1.83701357 + 8 S 1.83701357 + 7 S -0.09074259 + 8 S -0.09074259 + 7 P -0.01159801 + 8 P -0.01159801 + 7 P 1.47395142 + 8 P 1.47395142 + 7 P -0.03449868 + 8 P -0.03449868 + 7 P -0.04665367 + 8 P -0.04665367 + 7 P 1.53750932 + 8 P 1.53750932 + 7 P -0.08402857 + 8 P -0.08402857 + 7 P -0.02731833 + 8 P -0.02731833 + 7 P 1.52447819 + 8 P 1.52447819 + 7 P -0.05554292 + 8 P -0.05554292 + 7 D 0.00158395 + 8 D 0.00158395 + 7 D 0.00414422 + 8 D 0.00414422 + 7 D 0.00265758 + 8 D 0.00265758 + 7 D 0.01093541 + 8 D 0.01093541 + 7 D 0.00209975 + 8 D 0.00209975 + 7 D 0.00691805 + 8 D 0.00691805 + 7 D 0.00227442 + 8 D 0.00227442 + 7 D 0.00855203 + 8 D 0.00855203 + 7 D 0.00366078 + 8 D 0.00366078 + 7 D 0.01103519 + 8 D 0.01103519 + 7 D 0.00170986 + 8 D 0.00170986 + 7 D 0.00667495 + 8 D 0.00667495 + 7 F 0.00026147 + 8 F 0.00026147 + 7 F 0.00052767 + 8 F 0.00052767 + 7 F 0.00040387 + 8 F 0.00040387 + 7 F 0.00058188 + 8 F 0.00058188 + 7 F 0.00080439 + 8 F 0.00080439 + 7 F 0.00032524 + 8 F 0.00032524 + 7 F 0.00040227 + 8 F 0.00040227 + 7 F 0.00086901 + 8 F 0.00086901 + 7 F 0.00085389 + 8 F 0.00085389 + 7 F 0.00024896 + 8 F 0.00024896 + 9 S 1.99648408 + 10 S 1.99648408 + 9 S 0.00458139 + 10 S 0.00458139 + 9 S 1.84233892 + 10 S 1.84233892 + 9 S -0.09384036 + 10 S -0.09384036 + 9 P -0.06249404 + 10 P -0.06249404 + 9 P 1.56418968 + 10 P 1.56418968 + 9 P -0.10985831 + 10 P -0.10985831 + 9 P -0.01219828 + 10 P -0.01219828 + 9 P 1.49876524 + 10 P 1.49876524 + 9 P -0.04191647 + 10 P -0.04191647 + 9 P -0.01056879 + 10 P -0.01056879 + 9 P 1.46259302 + 10 P 1.46259302 + 9 P -0.04404349 + 10 P -0.04404349 + 9 D 0.00302490 + 10 D 0.00302490 + 9 D 0.00852073 + 10 D 0.00852073 + 9 D 0.00314598 + 10 D 0.00314598 + 9 D 0.01393487 + 10 D 0.01393487 + 9 D 0.00314685 + 10 D 0.00314685 + 9 D 0.01418227 + 10 D 0.01418227 + 9 D 0.00160908 + 10 D 0.00160908 + 9 D 0.00413193 + 10 D 0.00413193 + 9 D 0.00169321 + 10 D 0.00169321 + 9 D 0.00398815 + 10 D 0.00398815 + 9 D 0.00159625 + 10 D 0.00159625 + 9 D 0.00411760 + 10 D 0.00411760 + 9 F 0.00052346 + 10 F 0.00052346 + 9 F 0.00096698 + 10 F 0.00096698 + 9 F 0.00096697 + 10 F 0.00096697 + 9 F 0.00061627 + 10 F 0.00061627 + 9 F 0.00043518 + 10 F 0.00043518 + 9 F 0.00060428 + 10 F 0.00060428 + 9 F 0.00027264 + 10 F 0.00027264 + 9 F 0.00032733 + 10 F 0.00032733 + 9 F 0.00032017 + 10 F 0.00032017 + 9 F 0.00026548 + 10 F 0.00026548 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.13050571 + 3 5.91820329 + 4 5.91820329 + 5 5.86310377 + 6 5.86310377 + 7 8.09101692 + 8 8.09101692 + 9 8.06242316 + 10 8.06242316 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.58/ 0.32 seconds. +--executable xprops finished with status 0 in 0.35 seconds (walltime). + The final electronic energy is -1715.409704716906163 a.u. + This computation required 53765.23 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Tue 02 Sep 2025 05:33:07 AM PDT +Total of 53766 seconds elapsed for this process. diff --git a/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.sh b/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.sh new file mode 100644 index 0000000..31d68a5 --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_VTZ.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=Opt_FeCO4-C2v_VTZ.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=Opt_FeCO4-C2v_VTZ.out +#SBATCH --error=Opt_FeCO4-C2v_VTZ.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_FeCO4-C2v_VTZ.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_FeCO4-C2v_VTZ20250901144010 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_FeCO4-C2v_VTZ20250901144010 +if [ -e Opt_FeCO4-C2v_VTZ20250901144010/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_FeCO4-C2v_VTZ20250901144010 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_FeCO4-C2v_VTZ.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_FeCO4-C2v_VTZ.out $JOBPATH/Opt_FeCO4-C2v_VTZ.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_FeCO4-C2v_VTZ20250901144010 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/VTZ/FeCO4-C2v-S0/ZMAT b/14433/Opt/VTZ/FeCO4-C2v-S0/ZMAT new file mode 100644 index 0000000..07f39bd --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C2v-S0/ZMAT @@ -0,0 +1,49 @@ +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.25 +RC1 = 1.7819586844 +AC1 = 64.5621141300 +RC2 = 1.8267427424 +AC2 = 91.5929415234 +RO1 = 2.9312114616 +AO1 = 61.6506444384 +RO2 = 2.9728246206 +AO2 = 91.3868604893 +D90 = 90.0 +D180 = 180.0 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 18-10-10-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 500 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + diff --git a/14433/Opt/VTZ/FeCO4-C3v-S0/GENBAS b/14433/Opt/VTZ/FeCO4-C3v-S0/GENBAS new file mode 100644 index 0000000..3387816 --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C3v-S0/GENBAS @@ -0,0 +1,154 @@ +C:cc-pVTZ +cc-pVTZ + + 4 + 0 1 2 3 + 4 3 2 1 + 10 5 2 1 + +8.236000D+03 1.235000D+03 2.808000D+02 7.927000D+01 2.559000D+01 +8.997000D+00 3.319000D+00 9.059000D-01 3.643000D-01 1.285000D-01 + +5.310000D-04 0.000000D+00 -1.130000D-04 0.000000D+00 +4.108000D-03 0.000000D+00 -8.780000D-04 0.000000D+00 +2.108700D-02 0.000000D+00 -4.540000D-03 0.000000D+00 +8.185300D-02 0.000000D+00 -1.813300D-02 0.000000D+00 +2.348170D-01 0.000000D+00 -5.576000D-02 0.000000D+00 +4.344010D-01 0.000000D+00 -1.268950D-01 0.000000D+00 +3.461290D-01 0.000000D+00 -1.703520D-01 0.000000D+00 +3.937800D-02 1.000000D+00 1.403820D-01 0.000000D+00 +-8.983000D-03 0.000000D+00 5.986840D-01 0.000000D+00 +2.385000D-03 0.000000D+00 3.953890D-01 1.000000D+00 + +1.871000D+01 4.133000D+00 1.200000D+00 3.827000D-01 1.209000D-01 + +0.000000D+00 1.403100D-02 0.000000D+00 +0.000000D+00 8.686600D-02 0.000000D+00 +0.000000D+00 2.902160D-01 0.000000D+00 +1.000000D+00 5.010080D-01 0.000000D+00 +0.000000D+00 3.434060D-01 1.000000D+00 + +1.097000D+00 3.180000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +7.610000D-01 + +1.0000000 + +O:cc-pVTZ +cc-pVTZ + + 4 + 0 1 2 3 + 4 3 2 1 + 10 5 2 1 + +1.533000D+04 2.299000D+03 5.224000D+02 1.473000D+02 4.755000D+01 +1.676000D+01 6.207000D+00 1.752000D+00 6.882000D-01 2.384000D-01 + +5.080000D-04 0.000000D+00 -1.150000D-04 0.000000D+00 +3.929000D-03 0.000000D+00 -8.950000D-04 0.000000D+00 +2.024300D-02 0.000000D+00 -4.636000D-03 0.000000D+00 +7.918100D-02 0.000000D+00 -1.872400D-02 0.000000D+00 +2.306870D-01 0.000000D+00 -5.846300D-02 0.000000D+00 +4.331180D-01 0.000000D+00 -1.364630D-01 0.000000D+00 +3.502600D-01 0.000000D+00 -1.757400D-01 0.000000D+00 +4.272800D-02 1.000000D+00 1.609340D-01 0.000000D+00 +-8.154000D-03 0.000000D+00 6.034180D-01 0.000000D+00 +2.381000D-03 0.000000D+00 3.787650D-01 1.000000D+00 + +3.446000D+01 7.749000D+00 2.280000D+00 7.156000D-01 2.140000D-01 + +0.000000D+00 1.592800D-02 0.000000D+00 +0.000000D+00 9.974000D-02 0.000000D+00 +0.000000D+00 3.104920D-01 0.000000D+00 +1.000000D+00 4.910260D-01 0.000000D+00 +0.000000D+00 3.363370D-01 1.000000D+00 + +2.314000D+00 6.450000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +1.428000D+00 + +1.0000000 + +Fe:cc-pVTZ +cc-pVTZ + + 5 + 0 1 2 3 4 + 7 6 4 2 1 + 20 16 8 2 1 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 -6.966042D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 -5.568036D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 -2.813684D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 -1.252418D-04 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 -4.260787D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 -1.499060D-03 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 -3.979103D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 -1.185686D-02 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 -2.346734D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 -5.467736D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 -4.393820D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 -2.376103D-02 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 3.435928D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 3.192960D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 -1.343207D-01 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 -2.221020D+00 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 2.571142D+00 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 -2.292404D-01 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 -1.832452D+00 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.591333D+00 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 1.100000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 8.700000D-05 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 5.410000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 2.226000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 8.593000D-03 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 2.333900D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 5.884400D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 8.828900D-02 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 1.231920D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -6.318600D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -3.549020D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -6.197080D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 8.129860D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 8.191180D-01 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 -9.017050D-01 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 -1.359130D-01 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 5.695000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 4.200100D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 1.735400D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 4.101570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 1.132520D-01 0.000000D+00 +3.621880D-01 5.710900D-02 -7.696800D-01 0.000000D+00 +2.364610D-01 5.636040D-01 -3.164300D-02 0.000000D+00 +6.011800D-02 3.846370D-01 7.137970D-01 1.000000D+00 + +3.275800D+00 7.920000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +2.089700D+00 + +1.0000000 diff --git a/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.err b/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.err new file mode 100644 index 0000000..b2c7797 --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.err @@ -0,0 +1,29 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.out b/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.out new file mode 100644 index 0000000..3dbe217 --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.out @@ -0,0 +1,31683 @@ + --invoking executable-- +/opt/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 + + node020 + Thu 28 Aug 2025 11:23:43 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 8 + OCCUPATION = 28-13 +LOCK_ORBOCC = ON +SCF_DAMPING = 100 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 6 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 6 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC ON [ 1] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 28, 13, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 8 *** + SCF_DAMPING IDAMP 100 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C3v), S0 + There are 9 unique internal coordinates. + Of these, 6 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7661879627 + rFeCE 1.8486138492 + aCAxC 91.9382356638 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9265733924 + d0 0.0000000000 + rFeOE 3.0057441988 + aCAxO 91.0404232632 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 578.548046005878746 a.u. + *ERROR* Parameters 11 and 3 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 5 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 8 are not equivalent [both called aCAxC]. + *WARNING* Parameter aCAxC[ 11] cannot have a nonzero derivative, + but is being optimized. Reconstruction of Z-matrix recommended. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 6 coordinates. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] + *The following 6 parameters are to be optimized: + rFeCA[ 1] rFeCE[ 2] aCAxC[ 3] rFeOA[10] rFeOE[13] aCAxO[14] + +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71052471 -0.00000000 0.00000000 + C 6 2.62708753 -0.00000000 0.00000000 + C 6 -0.82867812 1.74568797 -3.02362026 + C 6 -0.82867812 -3.49137594 -0.00000000 + C 6 -0.82867812 1.74568797 3.02362026 + O 8 4.81989865 -0.00000000 0.00000000 + O 8 -0.81366172 2.83954904 -4.91824321 + O 8 -0.81366172 -5.67909808 0.00000000 + O 8 -0.81366172 2.83954904 4.91824321 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76619 0.00000 + C [ 3] 1.84861 2.59955 0.00000 + C [ 4] 1.84861 2.59955 3.20006 0.00000 + C [ 5] 1.84861 2.59955 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51400 3.51400 3.51400 + O [ 7] 3.00574 3.51379 1.15772 4.24234 4.24234 + O [ 8] 3.00574 3.51379 4.24234 1.15772 4.24234 + O [ 9] 3.00574 3.51379 4.24234 4.24234 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23306 0.00000 + O [ 8] 4.23306 5.20524 0.00000 + O [ 9] 4.23306 5.20524 5.20524 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.37/ 0.54 seconds. +--executable xjoda finished with status 0 in 0.58 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.710524706982202 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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174.62 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4070.49/ 174.83 seconds. +--executable xvmol finished with status 0 in 174.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.35/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 578.548046005878973 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -948.789603475051649 0.2419428664D+04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1129.251185270854421 0.2144664566D+04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1139.671375996479583 0.1908564331D+04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 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occupation vector + 28 13 + 28 13 + 82 -1713.346259238327548 0.3793733103D-06 + current occupation vector + 28 13 + 28 13 + 83 -1713.346259238293442 0.2212069687D-06 + current occupation vector + 28 13 + 28 13 + 84 -1713.346259238302991 0.6922678120D-07 + current occupation vector + 28 13 + 28 13 + 85 -1713.346259238292532 0.7656837564D-07 + current occupation vector + 28 13 + 28 13 + 86 -1713.346259238288894 0.4761562433D-07 + current occupation vector + 28 13 + 28 13 + 87 -1713.346259238285256 0.5530002789D-07 + current occupation vector + 28 13 + 28 13 + 88 -1713.346259238326638 0.2254337557D-06 + current occupation vector + 28 13 + 28 13 + 89 -1713.346259238323000 0.5241584122D-07 + current occupation vector + 28 13 + 28 13 + 90 -1713.346259238297534 0.3714218866D-07 + current occupation vector + 28 13 + 28 13 + 91 -1713.346259238333005 0.2451175929D-07 + current occupation vector + 28 13 + 28 13 + 92 -1713.346259238320727 0.2052001835D-07 + current occupation vector + 28 13 + 28 13 + 93 -1713.346259238327093 0.2719822079D-07 + current occupation vector + 28 13 + 28 13 + 94 -1713.346259238307084 0.2205835958D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999559 + E(SCF)= -1713.346259238324819 0.7846292949D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3425254473 -7111.4916586715 A1 A' (1) + 2 2 -31.9186584914 -868.5508538243 A1 A' (1) + 3 3 -27.4037863467 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E A' (1) + 45 198 0.1019206297 2.7734013308 E A'' (2) + 46 32 0.1097167428 2.9855443537 E A' (1) + 47 199 0.1097167430 2.9855443581 E A'' (2) + 48 33 0.1237825231 3.3682936933 A1 A' (1) + 49 200 0.1336097797 3.6357069419 A2 A'' (2) + 50 34 0.1478772573 4.0239447439 E A' (1) + 51 201 0.1478772583 4.0239447712 E A'' (2) + 52 202 0.1867655840 5.0821499134 E A'' (2) + 53 35 0.1867655843 5.0821499203 E A' (1) + 54 36 0.2446351392 6.6568605671 A1 A' (1) + 55 37 0.2781887178 7.5698998577 A1 A' (1) + 56 203 0.3321523530 9.0383250250 E A'' (2) + 57 38 0.3321523532 9.0383250297 E A' (1) + 58 39 0.3540017947 9.6328785592 A1 A' (1) + 59 40 0.3691949483 10.0463052876 A1 A' (1) + 60 41 0.3743176008 10.1856997474 E A' (1) + 61 204 0.3743176008 10.1856997496 E A'' (2) + 62 42 0.4356207957 11.8538444879 A1 A' (1) + 63 205 0.4434748242 12.0675634701 E A'' (2) + 64 43 0.4434748245 12.0675634772 E A' (1) + 65 44 0.4825139728 13.1298727086 E A' (1) + 66 206 0.4825139730 13.1298727145 E A'' (2) + 67 45 0.5201255804 14.1533365858 E A' (1) + 68 207 0.5201255805 14.1533365862 E A'' (2) + 69 46 0.5262407883 14.3197398507 A1 A' (1) + 70 208 0.5286238552 14.3845863996 A2 A'' (2) + 71 47 0.5624374114 15.3047000393 E A' (1) + 72 209 0.5624374115 15.3047000431 E A'' (2) + 73 48 0.5639255910 15.3451954668 A1 A' (1) + 74 210 0.6395724277 17.4036505426 E A'' (2) + 75 49 0.6395724283 17.4036505594 E A' (1) + 76 50 0.6592286701 17.9385240891 A1 A' (1) + 77 211 0.6963192977 18.9478113787 E A'' (2) + 78 51 0.6963192980 18.9478113859 E A' (1) + 79 52 0.7123049135 19.3828020978 A1 A' (1) + 80 53 0.7232528105 19.6807095205 A1 A' (1) + 81 54 0.7548088176 20.5393921303 A1 A' (1) + 82 212 0.7622597421 20.7421420927 E A'' (2) + 83 55 0.7622597423 20.7421420986 E A' (1) + 84 213 0.8111447839 22.0723717070 E A'' (2) + 85 56 0.8111447840 22.0723717100 E A' (1) + 86 214 0.8193123799 22.2946232944 A2 A'' (2) + 87 215 0.8558782631 23.2896315619 E A'' (2) + 88 57 0.8558782632 23.2896315624 E A' (1) + 89 58 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96 2.5330592971 68.9280477076 A1 A' (1) + 155 243 2.5603558693 69.6708252000 E A'' (2) + 156 97 2.5603558694 69.6708252018 E A' (1) + 157 244 2.7294156144 74.2711747427 E A'' (2) + 158 98 2.7294156145 74.2711747452 E A' (1) + 159 99 2.7306191991 74.3039259468 A1 A' (1) + 160 245 2.7586199594 75.0658653705 E A'' (2) + 161 100 2.7586199598 75.0658653804 E A' (1) + 162 246 2.7635547370 75.2001474945 A2 A'' (2) + 163 101 2.7936788892 76.0198673507 A1 A' (1) + 164 247 2.8625751509 77.8946299415 A2 A'' (2) + 165 102 2.8956051581 78.7934221334 E A' (1) + 166 248 2.8956051584 78.7934221396 E A'' (2) + 167 249 2.9159728803 79.3476560298 A2 A'' (2) + 168 103 2.9216417565 79.5019139931 A1 A' (1) + 169 250 2.9252194828 79.5992688755 E A'' (2) + 170 104 2.9252194832 79.5992688856 E A' (1) + 171 105 2.9389769268 79.9736279588 A1 A' (1) + 172 251 2.9754115954 80.9650656939 E A'' (2) + 173 106 2.9754115954 80.9650656963 E A' (1) + 174 107 3.0805580993 83.8262475272 A1 A' (1) + 175 252 3.0878180094 84.0237997228 E A'' (2) + 176 108 3.0878180095 84.0237997254 E A' (1) + 177 253 3.0939678432 84.1911452076 A2 A'' (2) + 178 254 3.1400156768 85.4441704635 E A'' (2) + 179 109 3.1400156770 85.4441704677 E A' (1) + 180 110 3.1908965069 86.8287082394 E A' (1) + 181 255 3.1908965070 86.8287082425 E A'' (2) + 182 111 3.2076878815 87.2856247711 A1 A' (1) + 183 256 3.2449917707 88.3007152012 A2 A'' (2) + 184 112 3.2527571707 88.5120224794 A1 A' (1) + 185 113 3.2837586234 89.3556148946 E A' (1) + 186 257 3.2837586237 89.3556149031 E A'' (2) + 187 258 3.3364332975 90.7889656460 E A'' (2) + 188 114 3.3364332978 90.7889656550 E A' (1) + 189 259 3.3587716516 91.3968231655 E A'' (2) + 190 115 3.3587716517 91.3968231668 E A' (1) + 191 116 3.3654351983 91.5781474876 E A' (1) + 192 260 3.3654351985 91.5781474934 E A'' (2) + 193 117 3.3804936312 91.9879082802 A1 A' (1) + 194 261 3.4272260455 93.2595619236 A2 A'' (2) + 195 262 3.4318928090 93.3865510140 E A'' (2) + 196 118 3.4318928091 93.3865510170 E A' (1) + 197 119 3.4625556624 94.2209296729 A1 A' (1) + 198 263 3.5286098568 96.0183556832 E A'' (2) + 199 120 3.5286098569 96.0183556863 E A' (1) + 200 121 3.6265932197 98.6846185367 A1 A' (1) + 201 264 3.7166838986 101.1361105410 E A'' (2) + 202 122 3.7166838999 101.1361105759 E A' (1) + 203 123 3.7985472994 103.3637269282 A1 A' (1) + 204 265 3.8191012944 103.9230295660 E A'' (2) + 205 124 3.8191012946 103.9230295710 E A' (1) + 206 125 3.8191180384 103.9234851940 A1 A' (1) + 207 266 3.9083677608 106.3520936067 E A'' (2) + 208 126 3.9083677610 106.3520936130 E A' (1) + 209 127 3.9300043276 106.9408545212 E A' (1) + 210 267 3.9300043277 106.9408545242 E A'' (2) + 211 268 3.9981809152 108.7960337862 A2 A'' (2) + 212 128 4.0200447598 109.3909792438 A1 A' (1) + 213 269 4.0649187340 110.6120621600 E A'' (2) + 214 129 4.0649187340 110.6120621620 E A' (1) + 215 130 4.0940097028 111.4036676660 A1 A' (1) + 216 270 4.5984212311 125.1294031548 E A'' (2) + 217 131 4.5984212315 125.1294031648 E A' (1) + 218 132 4.6106588921 125.4624068392 A1 A' (1) + 219 133 4.6133807846 125.5364732988 E A' (1) + 220 271 4.6133807849 125.5364733075 E A'' (2) + 221 134 4.6455321907 126.4113575380 E A' (1) + 222 272 4.6455321908 126.4113575403 E A'' (2) + 223 273 4.6606596783 126.8229974037 A2 A'' (2) + 224 135 4.7458839483 129.1420676880 A1 A' (1) + 225 136 4.8589416371 132.2185238045 A1 A' (1) + 226 274 4.8998033639 133.3304279191 E A'' (2) + 227 137 4.8998033646 133.3304279392 E A' (1) + 228 275 4.9569633195 134.8858293862 E A'' (2) + 229 138 4.9569633197 134.8858293916 E A' (1) + 230 139 4.9958971522 135.9452728342 A1 A' (1) + 231 140 5.1778157856 140.8955305165 A1 A' (1) + 232 141 5.4640956810 148.6856025099 E A' (1) + 233 276 5.4640956811 148.6856025137 E A'' (2) + 234 277 5.5215062501 150.2478235162 A2 A'' (2) + 235 142 5.5227519962 150.2817219917 A1 A' (1) + 236 278 5.5237973356 150.3101671231 A2 A'' (2) + 237 143 5.5239913156 150.3154455875 E A' (1) + 238 279 5.5239913159 150.3154455952 E A'' (2) + 239 144 5.5247174153 150.3352037657 A1 A' (1) + 240 280 5.5247481245 150.3360394043 E A'' (2) + 241 145 5.5247481248 150.3360394119 E A' (1) + 242 281 5.8420250794 158.9695842682 E A'' (2) + 243 146 5.8420250794 158.9695842691 E A' (1) + 244 282 5.8891456112 160.2517991242 A2 A'' (2) + 245 147 5.8943836744 160.3943340717 A1 A' (1) + 246 283 5.9054890641 160.6965270877 E A'' (2) + 247 148 5.9054890644 160.6965270950 E A' (1) + 248 149 5.9211436238 161.1225093126 E A' (1) + 249 284 5.9211436242 161.1225093233 E A'' (2) + 250 150 6.0397288075 164.3493762125 A1 A' (1) + 251 151 6.0737470565 165.2750598289 E A' (1) + 252 285 6.0737470566 165.2750598328 E A'' (2) + 253 286 6.7372262274 183.3292459265 E A'' (2) + 254 152 6.7372262276 183.3292459325 E A' (1) + 255 153 6.7486937850 183.6412940317 A1 A' (1) + 256 287 6.7497856277 183.6710045836 E A'' (2) + 257 154 6.7497856279 183.6710045882 E A' (1) + 258 288 6.7500538520 183.6783033364 A2 A'' (2) + 259 155 6.7574211659 183.8787781419 E A' (1) + 260 289 6.7574211664 183.8787781532 E A'' (2) + 261 290 6.7653905799 184.0956369207 E A'' (2) + 262 156 6.7653905801 184.0956369270 E A' (1) + 263 157 6.7656016841 184.1013813582 A1 A' (1) + 264 291 6.7830003269 184.5748224975 A2 A'' (2) + 265 158 6.8015752389 185.0802715502 E A' (1) + 266 292 6.8015752393 185.0802715605 E A'' (2) + 267 293 6.8534042318 186.4906101480 E A'' (2) + 268 159 6.8534042320 186.4906101534 E A' (1) + 269 160 6.9062318637 187.9281230930 A1 A' (1) + 270 161 6.9450039779 188.9831659566 A1 A' (1) + 271 294 6.9827928058 190.0114522409 E A'' (2) + 272 162 6.9827928061 190.0114522502 E A' (1) + 273 295 7.2634064964 197.6473389628 E A'' (2) + 274 163 7.2634064966 197.6473389694 E A' (1) + 275 164 7.2701674512 197.8313138960 A1 A' (1) + 276 165 7.2819450130 198.1517976451 E A' (1) + 277 296 7.2819450133 198.1517976556 E A'' (2) + 278 297 7.2900532735 198.3724346312 A2 A'' (2) + 279 298 7.2933655343 198.4625658289 E A'' (2) + 280 166 7.2933655343 198.4625658302 E A' (1) + 281 167 7.4859525315 203.7031244475 A1 A' (1) + 282 299 7.4870730441 203.7336151471 E A'' (2) + 283 168 7.4870730445 203.7336151581 E A' (1) + 284 169 7.4997530398 204.0786553706 A1 A' (1) + 285 300 7.9239218340 215.6208750567 E A'' (2) + 286 170 7.9239218347 215.6208750749 E A' (1) + 287 171 7.9286943637 215.7507421917 A1 A' (1) + 288 172 8.1072426559 220.6092882257 A1 A' (1) + 289 301 8.9700758034 244.0881718141 A2 A'' (2) + 290 173 9.0196274656 245.4365410906 A1 A' (1) + 291 302 9.0307440433 245.7390385500 E A'' (2) + 292 174 9.0307440434 245.7390385513 E A' (1) + 293 303 9.0604185411 246.5465226859 E A'' (2) + 294 175 9.0604185411 246.5465226866 E A' (1) + 295 176 9.1310368563 248.4681447371 A1 A' (1) + 296 304 9.2008332828 250.3674020584 E A'' (2) + 297 177 9.2008332829 250.3674020594 E A' (1) + 298 178 9.5904662933 260.9698552914 E A' (1) + 299 305 9.5904662934 260.9698552948 E A'' (2) + 300 306 9.8074495490 266.8742698553 A2 A'' (2) + 301 179 9.9130784924 269.7485795320 E A' (1) + 302 307 9.9130784925 269.7485795330 E A'' (2) + 303 180 10.0451645717 273.3428244779 A1 A' (1) + 304 181 10.1656909402 276.6225136994 A1 A' (1) + 305 308 14.4014308155 391.8828554278 E A'' (2) + 306 182 14.4014308159 391.8828554400 E A' (1) + 307 183 14.4472040776 393.1284092136 A1 A' (1) + 308 184 14.6046856832 397.4137015630 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 599.82/ 350.67 seconds. +--executable xvscf finished with status 0 in 350.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 148864795 AO integrals were read. + 134497951 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111677759 AO integrals were read. + 106765531 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 216469580 AO integrals were read. + 210545371 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5018320 1 147 6.0737471 1 + 2 -1.4997038 1 148 6.7372262 1 + 3 -1.4996987 1 149 6.7486938 1 + 4 -0.8387721 1 150 6.7497856 1 + 5 -0.8061956 1 151 6.7574212 1 + 6 -0.8024266 1 152 6.7653906 1 + 7 -0.7044455 1 153 6.7656017 1 + 8 -0.6571083 1 154 6.8015752 1 + 9 -0.6437787 1 155 6.8534042 1 + 10 -0.6382376 1 156 6.9062319 1 + 11 -0.6323135 1 157 6.9450040 1 + 12 -0.6183514 1 158 6.9827928 1 + 13 -0.6016714 1 159 7.2634065 1 + 14 -0.4919871 1 160 7.2701675 1 + 15 -0.3367911 1 161 7.2819450 1 + 16 -1.4996987 2 162 7.2933655 1 + 17 -0.8061956 2 163 7.4859525 1 + 18 -0.6571083 2 164 7.4870730 1 + 19 -0.6437787 2 165 7.4997530 1 + 20 -0.6343050 2 166 7.9239218 1 + 21 -0.6323135 2 167 7.9286944 1 + 22 -0.6183514 2 168 8.1072427 1 + 23 -0.4919871 2 169 9.0196275 1 + 24 -0.3367911 2 170 9.0307440 1 + 25 0.0210533 1 171 9.0604185 1 + 26 0.0754418 1 172 9.1310369 1 + 27 0.1019206 1 173 9.2008333 1 + 28 0.1097167 1 174 9.5904663 1 + 29 0.1237825 1 175 9.9130785 1 + 30 0.1478773 1 176 10.0451646 1 + 31 0.1867656 1 177 10.1656909 1 + 32 0.2446351 1 178 14.4014308 1 + 33 0.2781887 1 179 14.4472041 1 + 34 0.3321524 1 180 14.6046857 1 + 35 0.3540018 1 181 0.1019206 2 + 36 0.3691949 1 182 0.1097167 2 + 37 0.3743176 1 183 0.1336098 2 + 38 0.4356208 1 184 0.1478773 2 + 39 0.4434748 1 185 0.1867656 2 + 40 0.4825140 1 186 0.3321524 2 + 41 0.5201256 1 187 0.3743176 2 + 42 0.5262408 1 188 0.4434748 2 + 43 0.5624374 1 189 0.4825140 2 + 44 0.5639256 1 190 0.5201256 2 + 45 0.6395724 1 191 0.5286239 2 + 46 0.6592287 1 192 0.5624374 2 + 47 0.6963193 1 193 0.6395724 2 + 48 0.7123049 1 194 0.6963193 2 + 49 0.7232528 1 195 0.7622597 2 + 50 0.7548088 1 196 0.8111448 2 + 51 0.7622597 1 197 0.8193124 2 + 52 0.8111448 1 198 0.8558783 2 + 53 0.8558783 1 199 0.8817946 2 + 54 0.8648195 1 200 0.8991355 2 + 55 0.8817946 1 201 0.9457334 2 + 56 0.9197675 1 202 0.9622602 2 + 57 0.9457334 1 203 1.0266409 2 + 58 0.9622602 1 204 1.0900293 2 + 59 1.0266409 1 205 1.1106467 2 + 60 1.0314269 1 206 1.1497957 2 + 61 1.0900293 1 207 1.2306701 2 + 62 1.1106467 1 208 1.3572851 2 + 63 1.1291415 1 209 1.4600388 2 + 64 1.2260756 1 210 1.4676317 2 + 65 1.2306701 1 211 1.6348460 2 + 66 1.3059951 1 212 1.7727487 2 + 67 1.3572851 1 213 1.7822842 2 + 68 1.4086658 1 214 1.8374736 2 + 69 1.4600388 1 215 1.8618666 2 + 70 1.4676317 1 216 1.9091461 2 + 71 1.4835263 1 217 2.1658579 2 + 72 1.4956021 1 218 2.1772964 2 + 73 1.6348460 1 219 2.2330136 2 + 74 1.7446927 1 220 2.3032220 2 + 75 1.7822842 1 221 2.3513587 2 + 76 1.8374736 1 222 2.3928726 2 + 77 1.8618666 1 223 2.4355200 2 + 78 1.8986350 1 224 2.4684341 2 + 79 1.9091461 1 225 2.4993067 2 + 80 2.1772964 1 226 2.5603559 2 + 81 2.2229870 1 227 2.7294156 2 + 82 2.2330136 1 228 2.7586200 2 + 83 2.2523701 1 229 2.7635547 2 + 84 2.3032220 1 230 2.8625752 2 + 85 2.3349451 1 231 2.8956052 2 + 86 2.3513587 1 232 2.9159729 2 + 87 2.4140626 1 233 2.9252195 2 + 88 2.4355200 1 234 2.9754116 2 + 89 2.4684341 1 235 3.0878180 2 + 90 2.4725474 1 236 3.0939678 2 + 91 2.4993067 1 237 3.1400157 2 + 92 2.5330593 1 238 3.1908965 2 + 93 2.5603559 1 239 3.2449918 2 + 94 2.7294156 1 240 3.2837586 2 + 95 2.7306192 1 241 3.3364333 2 + 96 2.7586200 1 242 3.3587717 2 + 97 2.7936789 1 243 3.3654352 2 + 98 2.8956052 1 244 3.4272260 2 + 99 2.9216418 1 245 3.4318928 2 + 100 2.9252195 1 246 3.5286099 2 + 101 2.9389769 1 247 3.7166839 2 + 102 2.9754116 1 248 3.8191013 2 + 103 3.0805581 1 249 3.9083678 2 + 104 3.0878180 1 250 3.9300043 2 + 105 3.1400157 1 251 3.9981809 2 + 106 3.1908965 1 252 4.0649187 2 + 107 3.2076879 1 253 4.5984212 2 + 108 3.2527572 1 254 4.6133808 2 + 109 3.2837586 1 255 4.6455322 2 + 110 3.3364333 1 256 4.6606597 2 + 111 3.3587717 1 257 4.8998034 2 + 112 3.3654352 1 258 4.9569633 2 + 113 3.3804936 1 259 5.4640957 2 + 114 3.4318928 1 260 5.5215063 2 + 115 3.4625557 1 261 5.5237973 2 + 116 3.5286099 1 262 5.5239913 2 + 117 3.6265932 1 263 5.5247481 2 + 118 3.7166839 1 264 5.8420251 2 + 119 3.7985473 1 265 5.8891456 2 + 120 3.8191013 1 266 5.9054891 2 + 121 3.8191180 1 267 5.9211436 2 + 122 3.9083678 1 268 6.0737471 2 + 123 3.9300043 1 269 6.7372262 2 + 124 4.0200448 1 270 6.7497856 2 + 125 4.0649187 1 271 6.7500539 2 + 126 4.0940097 1 272 6.7574212 2 + 127 4.5984212 1 273 6.7653906 2 + 128 4.6106589 1 274 6.7830003 2 + 129 4.6133808 1 275 6.8015752 2 + 130 4.6455322 1 276 6.8534042 2 + 131 4.7458839 1 277 6.9827928 2 + 132 4.8589416 1 278 7.2634065 2 + 133 4.8998034 1 279 7.2819450 2 + 134 4.9569633 1 280 7.2900533 2 + 135 4.9958972 1 281 7.2933655 2 + 136 5.1778158 1 282 7.4870730 2 + 137 5.4640957 1 283 7.9239218 2 + 138 5.5227520 1 284 8.9700758 2 + 139 5.5239913 1 285 9.0307440 2 + 140 5.5247174 1 286 9.0604185 2 + 141 5.5247481 1 287 9.2008333 2 + 142 5.8420251 1 288 9.5904663 2 + 143 5.8943837 1 289 9.8074495 2 + 144 5.9054891 1 290 9.9130785 2 + 145 5.9211436 1 291 14.4014308 2 + 146 6.0397288 1 +------------------------------------------------------------------------ + -1.5018319653615735 -1.4997037508644566 -1.4996987454351862 -0.83877211334151225 -0.80619562902845243 -0.80242664706298306 -0.70444548853751054 -0.65710825130956962 -0.64377868405255467 -0.63823759113564937 -0.63231351285080062 -0.61835144940808418 -0.60167141785784195 -0.49198714855060832 -0.33679109136712349 -1.4996987458765938 -0.80619562941896949 -0.65710825151219032 -0.64377868372425850 -0.63430503496572355 -0.63231351308400929 -0.61835144960685662 -0.49198714814127786 -0.33679108923080636 2.1053265068946114E-002 7.5441832119805874E-002 0.10192062958948803 0.10971674279726312 0.12378252306365173 0.14787725727749612 0.18676558429998133 0.24463513924569052 0.27818871780302296 0.33215235318225872 0.35400179467581055 0.36919494830261051 0.37431760075145709 0.43562079566512785 0.44347482448243064 0.48251397275731139 0.52012558044989599 0.52624078828256549 0.56243741137189274 0.56392559103815509 0.63957242833271111 0.65922867005405739 0.69631929797072878 0.71230491345905711 0.72325281045748546 0.75480881763160212 0.76225974231739735 0.81114478398882539 0.85587826315455506 0.86481953970309433 0.88179462949556975 0.91976749152770820 0.94573335356083210 0.96226015622706118 1.0266408943480905 1.0314268545173333 1.0900293096960076 1.1106467026503730 1.1291414938101283 1.2260755561087484 1.2306700714950387 1.3059950507290430 1.3572851385056837 1.4086657928297184 1.4600387984327434 1.4676317133012711 1.4835263381299415 1.4956021017521484 1.6348459776987174 1.7446926970259979 1.7822842075564935 1.8374736313563966 1.8618665586562768 1.8986350425196763 1.9091461155183249 2.1772963731087938 2.2229869600453465 2.2330136454109182 2.2523701044511815 2.3032220334672471 2.3349451116739872 2.3513586551234158 2.4140625920406156 2.4355200259376852 2.4684341167515043 2.4725473748570628 2.4993066614568265 2.5330592970741694 2.5603558693673905 2.7294156145385053 2.7306191991258668 2.7586199597779633 2.7936788892074915 2.8956051581470947 2.9216417564822734 2.9252194831666696 2.9389769267963120 2.9754115954403861 3.0805580993421340 3.0878180094794621 3.1400156769575354 3.1908965069159989 3.2076878815020167 3.2527571707123091 3.2837586234087910 3.3364332978002884 3.3587716516748118 3.3654351982571016 3.3804936312117713 3.4318928091326630 3.4625556623800846 3.5286098569434583 3.6265932196857831 3.7166838998670575 3.7985472994425202 3.8191012946083434 3.8191180384459811 3.9083677610066316 3.9300043275709187 4.0200447597892701 4.0649187340488133 4.0940097027936302 4.5984212314908488 4.6106588920855902 4.6133807845562984 4.6455321906926628 4.7458839482591362 4.8589416370670362 4.8998033646170001 4.9569633196833740 4.9958971521546545 5.1778157855989146 5.4640956809984580 5.5227519961984752 5.5239913156178124 5.5247174153485510 5.5247481247812376 5.8420250794403517 5.8943836744340521 5.9054890643671376 5.9211436237615009 6.0397288074848623 6.0737470564935725 6.7372262276255750 6.7486937849583493 6.7497856278856165 6.7574211659481414 6.7653905801419114 6.7656016841183364 6.8015752389204120 6.8534042320471587 6.9062318637190119 6.9450039778791322 6.9827928061239763 7.2634064966148095 7.2701674511705550 7.2819450129517547 7.2933655343002064 7.4859525314504660 7.4870730445163538 7.4997530397734273 7.9239218346711997 7.9286943636854206 8.1072426558707544 9.0196274655626958 9.0307440433660560 9.0604185411087439 9.1310368563294073 9.2008332828592660 9.5904662932881379 9.9130784924388546 10.045164571746650 10.165690940187829 14.401430815897719 14.447204077597936 14.604685683235235 0.10192062968851333 0.10971674296132858 0.13360977971715471 0.14787725828163406 0.18676558404525628 0.33215235301000723 0.37431760083066334 0.44347482421971596 0.48251397297600285 0.52012558046637380 0.52862385524902977 0.56243741151143012 0.63957242771465361 0.69631929770506340 0.76225974210192315 0.81114478387566713 0.81931237992179873 0.85587826313659876 0.88179462944206544 0.89913551196650332 0.94573335370130962 0.96226015605917237 1.0266408943299474 1.0900293090330788 1.1106467023456552 1.1497956880260340 1.2306700702257916 1.3572851384061693 1.4600387981766445 1.4676317133477110 1.6348459778047220 1.7727487202922818 1.7822842074729561 1.8374736316099807 1.8618665584500378 1.9091461157401972 2.1658579408285381 2.1772963728910426 2.2330136452422717 2.3032220334727787 2.3513586550407823 2.3928726061206902 2.4355200259516838 2.4684341165401515 2.4993066616664219 2.5603558693028798 2.7294156144479524 2.7586199594136525 2.7635547369687821 2.8625751508635386 2.8956051583777778 2.9159728802966574 2.9252194827962592 2.9754115953506717 3.0878180093850984 3.0939678431628606 3.1400156768040488 3.1908965070293926 3.2449917706566542 3.2837586237203991 3.3364332974708528 3.3587716516295982 3.3654351984690036 3.4272260455372692 3.4318928090231209 3.5286098568282029 3.7166838985832129 3.8191012944247995 3.9083677607780918 3.9300043276797436 3.9981809152029890 4.0649187339726964 4.5984212311249300 4.6133807848765329 4.6455321907772893 4.6606596783209211 4.8998033638771386 4.9569633194852516 5.4640956811371169 5.5215062500713250 5.5237973356060914 5.5239913158982477 5.5247481245032422 5.8420250794076871 5.8891456111775442 5.9054890640987772 5.9211436241517772 6.0737470566389540 6.7372262274074579 6.7497856277161388 6.7500538519617184 6.7574211663639545 6.7653905799095382 6.7830003268964427 6.8015752392995914 6.8534042318478141 6.9827928057822160 7.2634064963722098 7.2819450133355641 7.2900532734824708 7.2933655342534642 7.4870730441104962 7.9239218340025301 8.9700758034279797 9.0307440433191744 9.0604185410853404 9.2008332828225807 9.5904662934130673 9.8074495490488349 9.9130784924751758 14.401430815450167 + @CHECKOUT-I, Total execution time (CPU/WALL): 2346.27/ 636.28 seconds. +--executable xvtran finished with status 0 in 636.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320362399 + PPPH 114787394 + PPHH 10287045 + PHPH 5383890 + PHHH 965250 + HHHH 22875 + + TOTAL 451808853 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.346259238325 a.u. + E2(AA) = -0.310810349673 a.u. + E2(AB) = -1.469223199530 a.u. + E2(TOT) = -2.090843898876 a.u. + Total MP2 energy = -1715.437103137201 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.07983 [ 15 15 30 30]-0.07983 [ 15 24 30 184]-0.05638 +[ 24 15 184 30]-0.05638 [ 24 14 184 28]-0.04275 [ 14 24 28 184]-0.04275 +[ 23 15 182 30]-0.04275 [ 15 23 30 182]-0.04275 [ 15 14 30 28]-0.03918 +[ 14 15 28 30]-0.03918 [ 24 23 184 182]-0.03918 [ 23 24 182 184]-0.03918 +[ 14 14 28 28]-0.03799 [ 23 23 182 182]-0.03799 [ 23 14 182 28]-0.03128 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7121773367. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 72.73/ 61.67 seconds. +--executable xintprc finished with status 0 in 62.15 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.090843898876 a.u. + The total correlation energy is -1.701526299519 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.88200782E-01. + Largest element of DIIS residual : 0.88200782E-01. + The total correlation energy is -2.038188368102 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.83246311E-01. + Largest element of DIIS residual : -0.19613049E-01. + The total correlation energy is -1.899933210749 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.35313147E-01. + Largest element of DIIS residual : 0.15876126E-01. + The total correlation energy is -1.901948446176 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10288775E-01. + Largest element of DIIS residual : 0.74158976E-02. + The total correlation energy is -1.920588076376 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38247520E-02. + Largest element of DIIS residual : 0.35161726E-02. + The total correlation energy is -1.922076039983 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35703123E-02. + Largest element of DIIS residual : 0.25497609E-02. + The total correlation energy is -1.922785338427 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14711576E-02. + Largest element of DIIS residual : -0.83239860E-03. + The total correlation energy is -1.924584725106 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.81594234E-03. + Largest element of DIIS residual : 0.32555760E-03. + The total correlation energy is -1.924157980354 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.23300545E-03. + Largest element of DIIS residual : -0.14102440E-03. + The total correlation energy is -1.924062817807 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.15219748E-03. + Largest element of DIIS residual : 0.11992585E-03. + The total correlation energy is -1.924211632384 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.70674514E-04. + Largest element of DIIS residual : 0.66638236E-04. + The total correlation energy is -1.924122179460 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.49853703E-04. + Largest element of DIIS residual : 0.32390891E-04. + The total correlation energy is -1.924169746415 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.21586187E-04. + Largest element of DIIS residual : 0.18889765E-04. + The total correlation energy is -1.924180237299 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12429472E-04. + Largest element of DIIS residual : 0.86171207E-05. + The total correlation energy is -1.924170275523 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.11703264E-04. + Largest element of DIIS residual : 0.68077280E-05. + The total correlation energy is -1.924173963492 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.44578523E-05. + Largest element of DIIS residual : 0.20740472E-05. + The total correlation energy is -1.924178134068 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.30085915E-05. + Largest element of DIIS residual : -0.17291089E-05. + The total correlation energy is -1.924174765263 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.17722150E-05. + Largest element of DIIS residual : 0.14182428E-05. + The total correlation energy is -1.924176973125 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.11255783E-05. + Largest element of DIIS residual : -0.12074069E-05. + The total correlation energy is -1.924176736086 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.71814440E-06. + Largest element of DIIS residual : 0.64259657E-06. + Amplitude equations converged in 20iterations. + The total correlation energy is -1.924176779220 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ] 0.10104 [ 23 182 ] 0.10104 [ 13 33 ] 0.07712 +[ 23 181 ]-0.07516 [ 14 27 ]-0.07516 [ 13 25 ]-0.06762 +[ 13 38 ] 0.05920 [ 8 28 ]-0.05582 [ 18 182 ]-0.05582 +[ 13 32 ] 0.05393 [ 20 183 ] 0.04656 [ 10 33 ] 0.04283 +[ 10 32 ] 0.04267 [ 13 35 ]-0.04244 [ 13 29 ] 0.04202 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2981814492. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.05824 [ 15 15 30 30]-0.05824 [ 14 14 28 28]-0.03634 +[ 23 23 182 182]-0.03634 [ 24 15 184 30]-0.02891 [ 15 24 30 184]-0.02891 +[ 24 14 184 28]-0.02799 [ 14 24 28 184]-0.02799 [ 23 15 182 30]-0.02799 +[ 15 23 30 182]-0.02799 [ 20 20 183 183]-0.02689 [ 18 18 185 185]-0.02599 +[ 8 8 31 31]-0.02599 [ 23 14 182 28]-0.02463 [ 14 23 28 182]-0.02463 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6924953502. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.090843898876 -1715.437103137201 DIIS + 1 -1.701526299519 -1715.047785537844 DIIS + 2 -2.038188368102 -1715.384447606427 DIIS + 3 -1.899933210749 -1715.246192449074 DIIS + 4 -1.901948446176 -1715.248207684501 DIIS + 5 -1.920588076376 -1715.266847314700 DIIS + 6 -1.922076039983 -1715.268335278308 DIIS + 7 -1.922785338427 -1715.269044576752 DIIS + 8 -1.924584725106 -1715.270843963431 DIIS + 9 -1.924157980354 -1715.270417218679 DIIS + 10 -1.924062817807 -1715.270322056132 DIIS + 11 -1.924211632384 -1715.270470870709 DIIS + 12 -1.924122179460 -1715.270381417784 DIIS + 13 -1.924169746415 -1715.270428984740 DIIS + 14 -1.924180237299 -1715.270439475624 DIIS + 15 -1.924170275523 -1715.270429513848 DIIS + 16 -1.924173963492 -1715.270433201817 DIIS + 17 -1.924178134068 -1715.270437372393 DIIS + 18 -1.924174765263 -1715.270434003588 DIIS + 19 -1.924176973125 -1715.270436211450 DIIS + 20 -1.924176779220 -1715.270436017545 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.270436017545 + E(CCSD + T(CCSD)) = -1715.434861515407 + E(CCSD(T)) = -1715.402186819988 + @CHECKOUT-I, Total execution time (CPU/WALL): 320316.53/ 11698.68 seconds. +--executable xvcc finished with status 0 in 11699.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.58372009E-01. + Largest element of DIIS residual : -0.58372009E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59021048E-01. + Largest element of DIIS residual : 0.66066348E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.67141319E-02. + Largest element of DIIS residual : 0.27423486E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14864368E-02. + Largest element of DIIS residual : -0.17167001E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.72309023E-03. + Largest element of DIIS residual : 0.58987971E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51946448E-03. + Largest element of DIIS residual : -0.43806448E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18393324E-03. + Largest element of DIIS residual : 0.12280637E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10696612E-03. + Largest element of DIIS residual : -0.76127985E-04. + Convergence information after 9 iterations: + Largest element of residual vector : 0.33795392E-04. + Largest element of DIIS residual : 0.32032066E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.26608698E-04. + Largest element of DIIS residual : -0.24924139E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.13312039E-04. + Largest element of DIIS residual : -0.11523388E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.60449265E-05. + Largest element of DIIS residual : 0.40421401E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.47591788E-05. + Largest element of DIIS residual : -0.36869475E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.23514532E-05. + Largest element of DIIS residual : 0.23803391E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14843031E-05. + Largest element of DIIS residual : -0.13252736E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.88462182E-06. + Largest element of DIIS residual : 0.64251928E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 7824.57/ 533.83 seconds. +--executable xlambda finished with status 0 in 534.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.346259238324819 0.0000000000D+00 + + + calling reload -8894440717565 -8894440717873 -8894440597931 -8894440503067 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999559 + E(SCF)= -1713.346259238324819 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3425254473 -7111.4916586715 A1 A' (1) + 2 2 -31.9186584914 -868.5508538243 A1 A' (1) + 3 3 -27.4037863467 -745.6949368910 A1 A' (1) + 4 4 -27.3939315853 -745.4267752014 E A' (1) + 5 185 -27.3939315853 -745.4267752005 E A'' (2) + 6 5 -20.6625764025 -562.2572885207 A1 A' (1) + 7 6 -20.6600032142 -562.1872685070 A' (1) + 8 186 -20.6600031192 -562.1872659222 A'' (2) + 9 7 -20.6600031187 -562.1872659094 A' (1) + 10 8 -11.3892234599 -309.9165261947 A1 A' (1) + 11 9 -11.3887985348 -309.9049633967 A' (1) + 12 187 -11.3887967500 -309.9049148282 A'' (2) + 13 10 -11.3887967495 -309.9049148151 A' (1) + 14 11 -4.1201065884 -112.1138000251 A1 A' (1) + 15 12 -2.7084207154 -73.6998744940 A1 A' (1) + 16 13 -2.6978402071 -73.4119642280 E A' (1) + 17 188 -2.6978402071 -73.4119642277 E A'' (2) + 18 14 -1.5018319654 -40.8669254118 A1 A' (1) + 19 15 -1.4997037509 -40.8090137512 A' (1) + 20 189 -1.4996987459 -40.8088775585 A'' (2) + 21 16 -1.4996987454 -40.8088775465 A' (1) + 22 17 -0.8387721133 -22.8241495614 A1 A' (1) + 23 190 -0.8061956294 -21.9376983675 E A'' (2) + 24 18 -0.8061956290 -21.9376983569 E A' (1) + 25 19 -0.8024266471 -21.8351391436 A1 A' (1) + 26 20 -0.7044454885 -19.1689362730 A1 A' (1) + 27 191 -0.6571082515 -17.8808245672 E A'' (2) + 28 21 -0.6571082513 -17.8808245617 E A' (1) + 29 22 -0.6437786841 -17.5181085965 E A' (1) + 30 192 -0.6437786837 -17.5181085876 E A'' (2) + 31 23 -0.6382375911 -17.3673277927 A1 A' (1) + 32 193 -0.6343050350 -17.2603174990 A2 A'' (2) + 33 194 -0.6323135131 -17.2061254335 E A'' (2) + 34 24 -0.6323135129 -17.2061254272 E A' (1) + 35 195 -0.6183514496 -16.8261983712 E A'' (2) + 36 25 -0.6183514494 -16.8261983658 E A' (1) + 37 26 -0.6016714179 -16.3723116322 A1 A' (1) + 38 27 -0.4919871486 -13.3876509271 E A' (1) + 39 196 -0.4919871481 -13.3876509159 E A'' (2) + 40 28 -0.3367910914 -9.1645515129 E A' (1) + 41 197 -0.3367910892 -9.1645514548 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0210532651 0.5728884676 A1 A' (1) + 43 30 0.0754418321 2.0528766182 A1 A' (1) + 44 31 0.1019206296 2.7734013281 E A' (1) + 45 198 0.1019206297 2.7734013308 E A'' (2) + 46 32 0.1097167428 2.9855443537 E A' (1) + 47 199 0.1097167430 2.9855443581 E A'' (2) + 48 33 0.1237825231 3.3682936933 A1 A' (1) + 49 200 0.1336097797 3.6357069419 A2 A'' (2) + 50 34 0.1478772573 4.0239447439 E A' (1) + 51 201 0.1478772583 4.0239447712 E A'' (2) + 52 202 0.1867655840 5.0821499134 E A'' (2) + 53 35 0.1867655843 5.0821499203 E A' (1) + 54 36 0.2446351392 6.6568605671 A1 A' (1) + 55 37 0.2781887178 7.5698998577 A1 A' (1) + 56 203 0.3321523530 9.0383250250 E A'' (2) + 57 38 0.3321523532 9.0383250297 E A' (1) + 58 39 0.3540017947 9.6328785592 A1 A' (1) + 59 40 0.3691949483 10.0463052876 A1 A' (1) + 60 41 0.3743176008 10.1856997474 E A' (1) + 61 204 0.3743176008 10.1856997496 E A'' (2) + 62 42 0.4356207957 11.8538444879 A1 A' (1) + 63 205 0.4434748242 12.0675634701 E A'' (2) + 64 43 0.4434748245 12.0675634772 E A' (1) + 65 44 0.4825139728 13.1298727086 E A' (1) + 66 206 0.4825139730 13.1298727145 E A'' (2) + 67 45 0.5201255804 14.1533365858 E A' (1) + 68 207 0.5201255805 14.1533365862 E A'' (2) + 69 46 0.5262407883 14.3197398507 A1 A' (1) + 70 208 0.5286238552 14.3845863996 A2 A'' (2) + 71 47 0.5624374114 15.3047000393 E A' (1) + 72 209 0.5624374115 15.3047000431 E A'' (2) + 73 48 0.5639255910 15.3451954668 A1 A' (1) + 74 210 0.6395724277 17.4036505426 E A'' (2) + 75 49 0.6395724283 17.4036505594 E A' (1) + 76 50 0.6592286701 17.9385240891 A1 A' (1) + 77 211 0.6963192977 18.9478113787 E A'' (2) + 78 51 0.6963192980 18.9478113859 E A' (1) + 79 52 0.7123049135 19.3828020978 A1 A' (1) + 80 53 0.7232528105 19.6807095205 A1 A' (1) + 81 54 0.7548088176 20.5393921303 A1 A' (1) + 82 212 0.7622597421 20.7421420927 E A'' (2) + 83 55 0.7622597423 20.7421420986 E A' (1) + 84 213 0.8111447839 22.0723717070 E A'' (2) + 85 56 0.8111447840 22.0723717100 E A' (1) + 86 214 0.8193123799 22.2946232944 A2 A'' (2) + 87 215 0.8558782631 23.2896315619 E A'' (2) + 88 57 0.8558782632 23.2896315624 E A' (1) + 89 58 0.8648195397 23.5329360667 A1 A' (1) + 90 216 0.8817946294 23.9948517418 E A'' (2) + 91 59 0.8817946295 23.9948517433 E A' (1) + 92 217 0.8991355120 24.4667211447 A2 A'' (2) + 93 60 0.9197674915 25.0281458508 A1 A' (1) + 94 61 0.9457333536 25.7347128779 E A' (1) + 95 218 0.9457333537 25.7347128817 E A'' (2) + 96 219 0.9622601561 26.1844300371 E A'' (2) + 97 62 0.9622601562 26.1844300416 E A' (1) + 98 220 1.0266408943 27.9363189897 E A'' (2) + 99 63 1.0266408943 27.9363189902 E A' (1) + 100 64 1.0314268545 28.0665515873 A1 A' (1) + 101 221 1.0900293090 29.6612054453 E A'' (2) + 102 65 1.0900293097 29.6612054634 E A' (1) + 103 222 1.1106467023 30.2222332395 E A'' (2) + 104 66 1.1106467027 30.2222332478 E A' (1) + 105 67 1.1291414938 30.7255021009 A1 A' (1) + 106 223 1.1497956880 31.2875312985 A2 A'' (2) + 107 68 1.2260755561 33.3632120346 A1 A' (1) + 108 224 1.2306700702 33.4882351198 E A'' (2) + 109 69 1.2306700715 33.4882351544 E A' (1) + 110 70 1.3059950507 35.5379320439 A1 A' (1) + 111 225 1.3572851384 36.9336062843 E A'' (2) + 112 71 1.3572851385 36.9336062870 E A' (1) + 113 72 1.4086657928 38.3317449712 A1 A' (1) + 114 226 1.4600387982 39.7296755161 E A'' (2) + 115 73 1.4600387984 39.7296755230 E A' (1) + 116 74 1.4676317133 39.9362892406 E A' (1) + 117 227 1.4676317133 39.9362892419 E A'' (2) + 118 75 1.4835263381 40.3688039709 A1 A' (1) + 119 76 1.4956021018 40.6974022046 A1 A' (1) + 120 77 1.6348459777 44.4864206991 E A' (1) + 121 228 1.6348459778 44.4864207020 E A'' (2) + 122 78 1.7446926970 47.4755018940 A1 A' (1) + 123 229 1.7727487203 48.2389450997 A2 A'' (2) + 124 230 1.7822842075 48.4984188973 E A'' (2) + 125 79 1.7822842076 48.4984188996 E A' (1) + 126 80 1.8374736314 50.0001994702 E A' (1) + 127 231 1.8374736316 50.0001994771 E A'' (2) + 128 232 1.8618665585 50.6639647616 E A'' (2) + 129 81 1.8618665587 50.6639647672 E A' (1) + 130 82 1.8986350425 51.6644860787 A1 A' (1) + 131 83 1.9091461155 51.9505069160 E A' (1) + 132 233 1.9091461157 51.9505069220 E A'' (2) + 133 234 2.1658579408 58.9359908178 A2 A'' (2) + 134 235 2.1772963729 59.2472463782 E A'' (2) + 135 84 2.1772963731 59.2472463841 E A' (1) + 136 85 2.2229869600 60.4905504630 A1 A' (1) + 137 236 2.2330136452 60.7633904381 E A'' (2) + 138 86 2.2330136454 60.7633904427 E A' (1) + 139 87 2.2523701045 61.2901064709 A1 A' (1) + 140 88 2.3032220335 62.6738578080 E A' (1) + 141 237 2.3032220335 62.6738578082 E A'' (2) + 142 89 2.3349451117 63.5370866517 A1 A' (1) + 143 238 2.3513586550 63.9837218732 E A'' (2) + 144 90 2.3513586551 63.9837218755 E A' (1) + 145 239 2.3928726061 65.1133739125 A2 A'' (2) + 146 91 2.4140625920 65.6899827436 A1 A' (1) + 147 92 2.4355200259 66.2738692042 E A' (1) + 148 240 2.4355200260 66.2738692045 E A'' (2) + 149 241 2.4684341165 67.1695071428 E A'' (2) + 150 93 2.4684341168 67.1695071486 E A' (1) + 151 94 2.4725473749 67.2814345919 A1 A' (1) + 152 95 2.4993066615 68.0095917991 E A' (1) + 153 242 2.4993066617 68.0095918048 E A'' (2) + 154 96 2.5330592971 68.9280477076 A1 A' (1) + 155 243 2.5603558693 69.6708252000 E A'' (2) + 156 97 2.5603558694 69.6708252018 E A' (1) + 157 244 2.7294156144 74.2711747427 E A'' (2) + 158 98 2.7294156145 74.2711747452 E A' (1) + 159 99 2.7306191991 74.3039259468 A1 A' (1) + 160 245 2.7586199594 75.0658653705 E A'' (2) + 161 100 2.7586199598 75.0658653804 E A' (1) + 162 246 2.7635547370 75.2001474945 A2 A'' (2) + 163 101 2.7936788892 76.0198673507 A1 A' (1) + 164 247 2.8625751509 77.8946299415 A2 A'' (2) + 165 102 2.8956051581 78.7934221334 E A' (1) + 166 248 2.8956051584 78.7934221396 E A'' (2) + 167 249 2.9159728803 79.3476560298 A2 A'' (2) + 168 103 2.9216417565 79.5019139931 A1 A' (1) + 169 250 2.9252194828 79.5992688755 E A'' (2) + 170 104 2.9252194832 79.5992688856 E A' (1) + 171 105 2.9389769268 79.9736279588 A1 A' (1) + 172 251 2.9754115954 80.9650656939 E A'' (2) + 173 106 2.9754115954 80.9650656963 E A' (1) + 174 107 3.0805580993 83.8262475272 A1 A' (1) + 175 252 3.0878180094 84.0237997228 E A'' (2) + 176 108 3.0878180095 84.0237997254 E A' (1) + 177 253 3.0939678432 84.1911452076 A2 A'' (2) + 178 254 3.1400156768 85.4441704635 E A'' (2) + 179 109 3.1400156770 85.4441704677 E A' (1) + 180 110 3.1908965069 86.8287082394 E A' (1) + 181 255 3.1908965070 86.8287082425 E A'' (2) + 182 111 3.2076878815 87.2856247711 A1 A' (1) + 183 256 3.2449917707 88.3007152012 A2 A'' (2) + 184 112 3.2527571707 88.5120224794 A1 A' (1) + 185 113 3.2837586234 89.3556148946 E A' (1) + 186 257 3.2837586237 89.3556149031 E A'' (2) + 187 258 3.3364332975 90.7889656460 E A'' (2) + 188 114 3.3364332978 90.7889656550 E A' (1) + 189 259 3.3587716516 91.3968231655 E A'' (2) + 190 115 3.3587716517 91.3968231668 E A' (1) + 191 116 3.3654351983 91.5781474876 E A' (1) + 192 260 3.3654351985 91.5781474934 E A'' (2) + 193 117 3.3804936312 91.9879082802 A1 A' (1) + 194 261 3.4272260455 93.2595619236 A2 A'' (2) + 195 262 3.4318928090 93.3865510140 E A'' (2) + 196 118 3.4318928091 93.3865510170 E A' (1) + 197 119 3.4625556624 94.2209296729 A1 A' (1) + 198 263 3.5286098568 96.0183556832 E A'' (2) + 199 120 3.5286098569 96.0183556863 E A' (1) + 200 121 3.6265932197 98.6846185367 A1 A' (1) + 201 264 3.7166838986 101.1361105410 E A'' (2) + 202 122 3.7166838999 101.1361105759 E A' (1) + 203 123 3.7985472994 103.3637269282 A1 A' (1) + 204 265 3.8191012944 103.9230295660 E A'' (2) + 205 124 3.8191012946 103.9230295710 E A' (1) + 206 125 3.8191180384 103.9234851940 A1 A' (1) + 207 266 3.9083677608 106.3520936067 E A'' (2) + 208 126 3.9083677610 106.3520936130 E A' (1) + 209 127 3.9300043276 106.9408545212 E A' (1) + 210 267 3.9300043277 106.9408545242 E A'' (2) + 211 268 3.9981809152 108.7960337862 A2 A'' (2) + 212 128 4.0200447598 109.3909792438 A1 A' (1) + 213 269 4.0649187340 110.6120621600 E A'' (2) + 214 129 4.0649187340 110.6120621620 E A' (1) + 215 130 4.0940097028 111.4036676660 A1 A' (1) + 216 270 4.5984212311 125.1294031548 E A'' (2) + 217 131 4.5984212315 125.1294031648 E A' (1) + 218 132 4.6106588921 125.4624068392 A1 A' (1) + 219 133 4.6133807846 125.5364732988 E A' (1) + 220 271 4.6133807849 125.5364733075 E A'' (2) + 221 134 4.6455321907 126.4113575380 E A' (1) + 222 272 4.6455321908 126.4113575403 E A'' (2) + 223 273 4.6606596783 126.8229974037 A2 A'' (2) + 224 135 4.7458839483 129.1420676880 A1 A' (1) + 225 136 4.8589416371 132.2185238045 A1 A' (1) + 226 274 4.8998033639 133.3304279191 E A'' (2) + 227 137 4.8998033646 133.3304279392 E A' (1) + 228 275 4.9569633195 134.8858293862 E A'' (2) + 229 138 4.9569633197 134.8858293916 E A' (1) + 230 139 4.9958971522 135.9452728342 A1 A' (1) + 231 140 5.1778157856 140.8955305165 A1 A' (1) + 232 141 5.4640956810 148.6856025099 E A' (1) + 233 276 5.4640956811 148.6856025137 E A'' (2) + 234 277 5.5215062501 150.2478235162 A2 A'' (2) + 235 142 5.5227519962 150.2817219917 A1 A' (1) + 236 278 5.5237973356 150.3101671231 A2 A'' (2) + 237 143 5.5239913156 150.3154455875 E A' (1) + 238 279 5.5239913159 150.3154455952 E A'' (2) + 239 144 5.5247174153 150.3352037657 A1 A' (1) + 240 280 5.5247481245 150.3360394043 E A'' (2) + 241 145 5.5247481248 150.3360394119 E A' (1) + 242 281 5.8420250794 158.9695842682 E A'' (2) + 243 146 5.8420250794 158.9695842691 E A' (1) + 244 282 5.8891456112 160.2517991242 A2 A'' (2) + 245 147 5.8943836744 160.3943340717 A1 A' (1) + 246 283 5.9054890641 160.6965270877 E A'' (2) + 247 148 5.9054890644 160.6965270950 E A' (1) + 248 149 5.9211436238 161.1225093126 E A' (1) + 249 284 5.9211436242 161.1225093233 E A'' (2) + 250 150 6.0397288075 164.3493762125 A1 A' (1) + 251 151 6.0737470565 165.2750598289 E A' (1) + 252 285 6.0737470566 165.2750598328 E A'' (2) + 253 286 6.7372262274 183.3292459265 E A'' (2) + 254 152 6.7372262276 183.3292459325 E A' (1) + 255 153 6.7486937850 183.6412940317 A1 A' (1) + 256 287 6.7497856277 183.6710045836 E A'' (2) + 257 154 6.7497856279 183.6710045882 E A' (1) + 258 288 6.7500538520 183.6783033364 A2 A'' (2) + 259 155 6.7574211659 183.8787781419 E A' (1) + 260 289 6.7574211664 183.8787781532 E A'' (2) + 261 290 6.7653905799 184.0956369207 E A'' (2) + 262 156 6.7653905801 184.0956369270 E A' (1) + 263 157 6.7656016841 184.1013813582 A1 A' (1) + 264 291 6.7830003269 184.5748224975 A2 A'' (2) + 265 158 6.8015752389 185.0802715502 E A' (1) + 266 292 6.8015752393 185.0802715605 E A'' (2) + 267 293 6.8534042318 186.4906101480 E A'' (2) + 268 159 6.8534042320 186.4906101534 E A' (1) + 269 160 6.9062318637 187.9281230930 A1 A' (1) + 270 161 6.9450039779 188.9831659566 A1 A' (1) + 271 294 6.9827928058 190.0114522409 E A'' (2) + 272 162 6.9827928061 190.0114522502 E A' (1) + 273 295 7.2634064964 197.6473389628 E A'' (2) + 274 163 7.2634064966 197.6473389694 E A' (1) + 275 164 7.2701674512 197.8313138960 A1 A' (1) + 276 165 7.2819450130 198.1517976451 E A' (1) + 277 296 7.2819450133 198.1517976556 E A'' (2) + 278 297 7.2900532735 198.3724346312 A2 A'' (2) + 279 298 7.2933655343 198.4625658289 E A'' (2) + 280 166 7.2933655343 198.4625658302 E A' (1) + 281 167 7.4859525315 203.7031244475 A1 A' (1) + 282 299 7.4870730441 203.7336151471 E A'' (2) + 283 168 7.4870730445 203.7336151581 E A' (1) + 284 169 7.4997530398 204.0786553706 A1 A' (1) + 285 300 7.9239218340 215.6208750567 E A'' (2) + 286 170 7.9239218347 215.6208750749 E A' (1) + 287 171 7.9286943637 215.7507421917 A1 A' (1) + 288 172 8.1072426559 220.6092882257 A1 A' (1) + 289 301 8.9700758034 244.0881718141 A2 A'' (2) + 290 173 9.0196274656 245.4365410906 A1 A' (1) + 291 302 9.0307440433 245.7390385500 E A'' (2) + 292 174 9.0307440434 245.7390385513 E A' (1) + 293 303 9.0604185411 246.5465226859 E A'' (2) + 294 175 9.0604185411 246.5465226866 E A' (1) + 295 176 9.1310368563 248.4681447371 A1 A' (1) + 296 304 9.2008332828 250.3674020584 E A'' (2) + 297 177 9.2008332829 250.3674020594 E A' (1) + 298 178 9.5904662933 260.9698552914 E A' (1) + 299 305 9.5904662934 260.9698552948 E A'' (2) + 300 306 9.8074495490 266.8742698553 A2 A'' (2) + 301 179 9.9130784924 269.7485795320 E A' (1) + 302 307 9.9130784925 269.7485795330 E A'' (2) + 303 180 10.0451645717 273.3428244779 A1 A' (1) + 304 181 10.1656909402 276.6225136994 A1 A' (1) + 305 308 14.4014308155 391.8828554278 E A'' (2) + 306 182 14.4014308159 391.8828554400 E A' (1) + 307 183 14.4472040776 393.1284092136 A1 A' (1) + 308 184 14.6046856832 397.4137015630 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 18.85/ 7.73 seconds. +--executable xvscf finished with status 0 in 7.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 148864795 AO integrals were read. + 174881485 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111677759 AO integrals were read. + 131904034 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 216469580 AO integrals were read. + 260293967 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3425254 1 155 5.5227520 1 + 2 -31.9186585 1 156 5.5239913 1 + 3 -27.4037863 1 157 5.5247174 1 + 4 -27.3939316 1 158 5.5247481 1 + 5 -20.6625764 1 159 5.8420251 1 + 6 -20.6600032 1 160 5.8943837 1 + 7 -20.6600031 1 161 5.9054891 1 + 8 -11.3892235 1 162 5.9211436 1 + 9 -11.3887985 1 163 6.0397288 1 + 10 -11.3887967 1 164 6.0737471 1 + 11 -4.1201066 1 165 6.7372262 1 + 12 -2.7084207 1 166 6.7486938 1 + 13 -2.6978402 1 167 6.7497856 1 + 14 -1.5018320 1 168 6.7574212 1 + 15 -1.4997038 1 169 6.7653906 1 + 16 -1.4996987 1 170 6.7656017 1 + 17 -0.8387721 1 171 6.8015752 1 + 18 -0.8061956 1 172 6.8534042 1 + 19 -0.8024266 1 173 6.9062319 1 + 20 -0.7044455 1 174 6.9450040 1 + 21 -0.6571083 1 175 6.9827928 1 + 22 -0.6437787 1 176 7.2634065 1 + 23 -0.6382376 1 177 7.2701675 1 + 24 -0.6323135 1 178 7.2819450 1 + 25 -0.6183514 1 179 7.2933655 1 + 26 -0.6016714 1 180 7.4859525 1 + 27 -0.4919871 1 181 7.4870730 1 + 28 -0.3367911 1 182 7.4997530 1 + 29 -27.3939316 2 183 7.9239218 1 + 30 -20.6600031 2 184 7.9286944 1 + 31 -11.3887967 2 185 8.1072427 1 + 32 -2.6978402 2 186 9.0196275 1 + 33 -1.4996987 2 187 9.0307440 1 + 34 -0.8061956 2 188 9.0604185 1 + 35 -0.6571083 2 189 9.1310369 1 + 36 -0.6437787 2 190 9.2008333 1 + 37 -0.6343050 2 191 9.5904663 1 + 38 -0.6323135 2 192 9.9130785 1 + 39 -0.6183514 2 193 10.0451646 1 + 40 -0.4919871 2 194 10.1656909 1 + 41 -0.3367911 2 195 14.4014308 1 + 42 0.0210533 1 196 14.4472041 1 + 43 0.0754418 1 197 14.6046857 1 + 44 0.1019206 1 198 0.1019206 2 + 45 0.1097167 1 199 0.1097167 2 + 46 0.1237825 1 200 0.1336098 2 + 47 0.1478773 1 201 0.1478773 2 + 48 0.1867656 1 202 0.1867656 2 + 49 0.2446351 1 203 0.3321524 2 + 50 0.2781887 1 204 0.3743176 2 + 51 0.3321524 1 205 0.4434748 2 + 52 0.3540018 1 206 0.4825140 2 + 53 0.3691949 1 207 0.5201256 2 + 54 0.3743176 1 208 0.5286239 2 + 55 0.4356208 1 209 0.5624374 2 + 56 0.4434748 1 210 0.6395724 2 + 57 0.4825140 1 211 0.6963193 2 + 58 0.5201256 1 212 0.7622597 2 + 59 0.5262408 1 213 0.8111448 2 + 60 0.5624374 1 214 0.8193124 2 + 61 0.5639256 1 215 0.8558783 2 + 62 0.6395724 1 216 0.8817946 2 + 63 0.6592287 1 217 0.8991355 2 + 64 0.6963193 1 218 0.9457334 2 + 65 0.7123049 1 219 0.9622602 2 + 66 0.7232528 1 220 1.0266409 2 + 67 0.7548088 1 221 1.0900293 2 + 68 0.7622597 1 222 1.1106467 2 + 69 0.8111448 1 223 1.1497957 2 + 70 0.8558783 1 224 1.2306701 2 + 71 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2.3032220 1 255 3.1908965 2 + 102 2.3349451 1 256 3.2449918 2 + 103 2.3513587 1 257 3.2837586 2 + 104 2.4140626 1 258 3.3364333 2 + 105 2.4355200 1 259 3.3587717 2 + 106 2.4684341 1 260 3.3654352 2 + 107 2.4725474 1 261 3.4272260 2 + 108 2.4993067 1 262 3.4318928 2 + 109 2.5330593 1 263 3.5286099 2 + 110 2.5603559 1 264 3.7166839 2 + 111 2.7294156 1 265 3.8191013 2 + 112 2.7306192 1 266 3.9083678 2 + 113 2.7586200 1 267 3.9300043 2 + 114 2.7936789 1 268 3.9981809 2 + 115 2.8956052 1 269 4.0649187 2 + 116 2.9216418 1 270 4.5984212 2 + 117 2.9252195 1 271 4.6133808 2 + 118 2.9389769 1 272 4.6455322 2 + 119 2.9754116 1 273 4.6606597 2 + 120 3.0805581 1 274 4.8998034 2 + 121 3.0878180 1 275 4.9569633 2 + 122 3.1400157 1 276 5.4640957 2 + 123 3.1908965 1 277 5.5215063 2 + 124 3.2076879 1 278 5.5237973 2 + 125 3.2527572 1 279 5.5239913 2 + 126 3.2837586 1 280 5.5247481 2 + 127 3.3364333 1 281 5.8420251 2 + 128 3.3587717 1 282 5.8891456 2 + 129 3.3654352 1 283 5.9054891 2 + 130 3.3804936 1 284 5.9211436 2 + 131 3.4318928 1 285 6.0737471 2 + 132 3.4625557 1 286 6.7372262 2 + 133 3.5286099 1 287 6.7497856 2 + 134 3.6265932 1 288 6.7500539 2 + 135 3.7166839 1 289 6.7574212 2 + 136 3.7985473 1 290 6.7653906 2 + 137 3.8191013 1 291 6.7830003 2 + 138 3.8191180 1 292 6.8015752 2 + 139 3.9083678 1 293 6.8534042 2 + 140 3.9300043 1 294 6.9827928 2 + 141 4.0200448 1 295 7.2634065 2 + 142 4.0649187 1 296 7.2819450 2 + 143 4.0940097 1 297 7.2900533 2 + 144 4.5984212 1 298 7.2933655 2 + 145 4.6106589 1 299 7.4870730 2 + 146 4.6133808 1 300 7.9239218 2 + 147 4.6455322 1 301 8.9700758 2 + 148 4.7458839 1 302 9.0307440 2 + 149 4.8589416 1 303 9.0604185 2 + 150 4.8998034 1 304 9.2008333 2 + 151 4.9569633 1 305 9.5904663 2 + 152 4.9958972 1 306 9.8074495 2 + 153 5.1778158 1 307 9.9130785 2 + 154 5.4640957 1 308 14.4014308 2 +------------------------------------------------------------------------ + -261.34252544732880 -31.918658491441946 -27.403786346671037 -27.393931585317258 -20.662576402517132 -20.660003214207176 -20.660003118746747 -11.389223459867157 -11.388798534832148 -11.388796749493670 -4.1201065883727352 -2.7084207153551922 -2.6978402071247745 -1.5018319653615735 -1.4997037508644566 -1.4996987454351862 -0.83877211334151225 -0.80619562902845243 -0.80242664706298306 -0.70444548853751054 -0.65710825130956962 -0.64377868405255467 -0.63823759113564937 -0.63231351285080062 -0.61835144940808418 -0.60167141785784195 -0.49198714855060832 -0.33679109136712349 -27.393931585283497 -20.660003119217535 -11.388796749973322 -2.6978402071137344 -1.4996987458765938 -0.80619562941896949 -0.65710825151219032 -0.64377868372425850 -0.63430503496572355 -0.63231351308400929 -0.61835144960685662 -0.49198714814127786 -0.33679108923080636 2.1053265068946114E-002 7.5441832119805874E-002 0.10192062958948803 0.10971674279726312 0.12378252306365173 0.14787725727749612 0.18676558429998133 0.24463513924569052 0.27818871780302296 0.33215235318225872 0.35400179467581055 0.36919494830261051 0.37431760075145709 0.43562079566512785 0.44347482448243064 0.48251397275731139 0.52012558044989599 0.52624078828256549 0.56243741137189274 0.56392559103815509 0.63957242833271111 0.65922867005405739 0.69631929797072878 0.71230491345905711 0.72325281045748546 0.75480881763160212 0.76225974231739735 0.81114478398882539 0.85587826315455506 0.86481953970309433 0.88179462949556975 0.91976749152770820 0.94573335356083210 0.96226015622706118 1.0266408943480905 1.0314268545173333 1.0900293096960076 1.1106467026503730 1.1291414938101283 1.2260755561087484 1.2306700714950387 1.3059950507290430 1.3572851385056837 1.4086657928297184 1.4600387984327434 1.4676317133012711 1.4835263381299415 1.4956021017521484 1.6348459776987174 1.7446926970259979 1.7822842075564935 1.8374736313563966 1.8618665586562768 1.8986350425196763 1.9091461155183249 2.1772963731087938 2.2229869600453465 2.2330136454109182 2.2523701044511815 2.3032220334672471 2.3349451116739872 2.3513586551234158 2.4140625920406156 2.4355200259376852 2.4684341167515043 2.4725473748570628 2.4993066614568265 2.5330592970741694 2.5603558693673905 2.7294156145385053 2.7306191991258668 2.7586199597779633 2.7936788892074915 2.8956051581470947 2.9216417564822734 2.9252194831666696 2.9389769267963120 2.9754115954403861 3.0805580993421340 3.0878180094794621 3.1400156769575354 3.1908965069159989 3.2076878815020167 3.2527571707123091 3.2837586234087910 3.3364332978002884 3.3587716516748118 3.3654351982571016 3.3804936312117713 3.4318928091326630 3.4625556623800846 3.5286098569434583 3.6265932196857831 3.7166838998670575 3.7985472994425202 3.8191012946083434 3.8191180384459811 3.9083677610066316 3.9300043275709187 4.0200447597892701 4.0649187340488133 4.0940097027936302 4.5984212314908488 4.6106588920855902 4.6133807845562984 4.6455321906926628 4.7458839482591362 4.8589416370670362 4.8998033646170001 4.9569633196833740 4.9958971521546545 5.1778157855989146 5.4640956809984580 5.5227519961984752 5.5239913156178124 5.5247174153485510 5.5247481247812376 5.8420250794403517 5.8943836744340521 5.9054890643671376 5.9211436237615009 6.0397288074848623 6.0737470564935725 6.7372262276255750 6.7486937849583493 6.7497856278856165 6.7574211659481414 6.7653905801419114 6.7656016841183364 6.8015752389204120 6.8534042320471587 6.9062318637190119 6.9450039778791322 6.9827928061239763 7.2634064966148095 7.2701674511705550 7.2819450129517547 7.2933655343002064 7.4859525314504660 7.4870730445163538 7.4997530397734273 7.9239218346711997 7.9286943636854206 8.1072426558707544 9.0196274655626958 9.0307440433660560 9.0604185411087439 9.1310368563294073 9.2008332828592660 9.5904662932881379 9.9130784924388546 10.045164571746650 10.165690940187829 14.401430815897719 14.447204077597936 14.604685683235235 0.10192062968851333 0.10971674296132858 0.13360977971715471 0.14787725828163406 0.18676558404525628 0.33215235301000723 0.37431760083066334 0.44347482421971596 0.48251397297600285 0.52012558046637380 0.52862385524902977 0.56243741151143012 0.63957242771465361 0.69631929770506340 0.76225974210192315 0.81114478387566713 0.81931237992179873 0.85587826313659876 0.88179462944206544 0.89913551196650332 0.94573335370130962 0.96226015605917237 1.0266408943299474 1.0900293090330788 1.1106467023456552 1.1497956880260340 1.2306700702257916 1.3572851384061693 1.4600387981766445 1.4676317133477110 1.6348459778047220 1.7727487202922818 1.7822842074729561 1.8374736316099807 1.8618665584500378 1.9091461157401972 2.1658579408285381 2.1772963728910426 2.2330136452422717 2.3032220334727787 2.3513586550407823 2.3928726061206902 2.4355200259516838 2.4684341165401515 2.4993066616664219 2.5603558693028798 2.7294156144479524 2.7586199594136525 2.7635547369687821 2.8625751508635386 2.8956051583777778 2.9159728802966574 2.9252194827962592 2.9754115953506717 3.0878180093850984 3.0939678431628606 3.1400156768040488 3.1908965070293926 3.2449917706566542 3.2837586237203991 3.3364332974708528 3.3587716516295982 3.3654351984690036 3.4272260455372692 3.4318928090231209 3.5286098568282029 3.7166838985832129 3.8191012944247995 3.9083677607780918 3.9300043276797436 3.9981809152029890 4.0649187339726964 4.5984212311249300 4.6133807848765329 4.6455321907772893 4.6606596783209211 4.8998033638771386 4.9569633194852516 5.4640956811371169 5.5215062500713250 5.5237973356060914 5.5239913158982477 5.5247481245032422 5.8420250794076871 5.8891456111775442 5.9054890640987772 5.9211436241517772 6.0737470566389540 6.7372262274074579 6.7497856277161388 6.7500538519617184 6.7574211663639545 6.7653905799095382 6.7830003268964427 6.8015752392995914 6.8534042318478141 6.9827928057822160 7.2634064963722098 7.2819450133355641 7.2900532734824708 7.2933655342534642 7.4870730441104962 7.9239218340025301 8.9700758034279797 9.0307440433191744 9.0604185410853404 9.2008332828225807 9.5904662934130673 9.8074495490488349 9.9130784924751758 14.401430815450167 + @CHECKOUT-I, Total execution time (CPU/WALL): 2769.55/ 729.07 seconds. +--executable xvtran finished with status 0 in 729.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320362399 + PPPH 196216525 + PPHH 30077335 + PHPH 15477455 + PHHH 4755733 + HHHH 190039 + + TOTAL 567079486 + @CHECKOUT-I, Total execution time (CPU/WALL): 79.51/ 73.75 seconds. +--executable xintprc finished with status 0 in 74.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.26/ 13.26 seconds. +--executable xfillfc finished with status 0 in 13.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00121 2.00121 2.00076 2.00010 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98035 1.98021 1.98021 1.98009 1.96079 1.96070 1.96070 + 1.95949 1.94940 1.93805 1.93805 1.93745 1.93745 1.93536 1.93445 + 1.93445 1.93014 1.92899 1.92899 1.91370 1.90382 1.90382 1.87318 + 1.87318 0.12167 0.12167 0.10299 0.10299 0.08541 0.07901 0.06930 + 0.06782 0.06782 0.02817 0.02673 0.02673 0.02447 0.02354 0.02354 + 0.02122 0.01807 0.01807 0.01326 0.01280 0.01280 0.01239 0.01222 + 0.01043 0.01013 0.01013 0.00921 0.00921 0.00921 0.00903 0.00903 + 0.00869 0.00869 0.00865 0.00865 0.00849 0.00801 0.00798 0.00791 + 0.00791 0.00743 0.00707 0.00705 0.00705 0.00697 0.00697 0.00660 + 0.00660 0.00597 0.00597 0.00546 0.00546 0.00542 0.00503 0.00449 + 0.00449 0.00424 0.00389 0.00389 0.00337 0.00337 0.00332 0.00309 + 0.00309 0.00308 0.00294 0.00276 0.00276 0.00256 0.00243 0.00243 + 0.00228 0.00228 0.00228 0.00212 0.00212 0.00184 0.00176 0.00161 + 0.00161 0.00158 0.00158 0.00156 0.00146 0.00146 0.00143 0.00140 + 0.00128 0.00128 0.00118 0.00116 0.00110 0.00110 0.00108 0.00101 + 0.00101 0.00091 0.00091 0.00087 0.00087 0.00078 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00064 0.00064 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00042 0.00042 0.00041 0.00037 0.00037 0.00037 0.00037 0.00036 + 0.00036 0.00036 0.00036 0.00035 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00029 0.00029 0.00028 0.00028 0.00027 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00022 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00012 0.00012 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2444.61/ 406.09 seconds. +--executable xdens finished with status 0 in 406.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 165.14/ 150.16 seconds. +--executable xanti finished with status 0 in 150.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2278.13/ 76.71 seconds. +--executable xbcktrn finished with status 0 in 76.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3661351752 + FE#1 y -0.0000000001 + C #2 x 1.2106331118 + C #2 y -0.0000000000 + C #3 x 0.0192962805 + C #3 y 1.3255457448 + C #3 z -2.2959125775 + C #4 x 0.0096481403 + C #4 y -1.3255457448 + O #5 x -1.5788032410 + O #5 y -0.0000000000 + O #6 x -0.0179396445 + O #6 y -1.5960639597 + O #6 z 2.7644638703 + O #7 x -0.0089698222 + O #7 y 1.5960639598 + + + FE#1 0.3661351752 -0.0000000001 0.0000000000 + C #2 1.2106331118 -0.0000000000 0.0000000000 + C #3 1 0.0096481402 0.6627728724 -1.1479562887 + C #3 2 0.0096481402 0.6627728724 1.1479562887 + C #4 0.0096481403 -1.3255457448 0.0000000000 + O #5 -1.5788032410 -0.0000000000 0.0000000000 + O #6 1 -0.0089698222 -0.7980319798 1.3822319351 + O #6 2 -0.0089698222 -0.7980319798 -1.3822319351 + O #7 -0.0089698222 1.5960639598 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -43.1747871036 + FE#1 y -0.0000000015 + C #2 x 9.3513947188 + C #2 y 0.0000000023 + C #3 x -9.3515733516 + C #3 y 6.7369733955 + C #3 z -11.6687802245 + C #4 x -4.6757866796 + C #4 y -6.7369733934 + O #5 x 55.5203908298 + O #5 y 0.0000000000 + O #6 x -5.1130922760 + O #6 y 52.8075352520 + O #6 z -91.4653340788 + O #7 x -2.5565461378 + O #7 y -52.8075352549 + + + FE#1 -43.1747871036 -0.0000000015 0.0000000000 + C #2 9.3513947188 0.0000000023 0.0000000000 + C #3 1 -4.6757866758 3.3684866977 -5.8343901122 + C #3 2 -4.6757866758 3.3684866977 5.8343901122 + C #4 -4.6757866796 -6.7369733934 0.0000000000 + O #5 55.5203908298 0.0000000000 0.0000000000 + O #6 1 -2.5565461380 26.4037676260 -45.7326670394 + O #6 2 -2.5565461380 26.4037676260 45.7326670394 + O #7 -2.5565461378 -52.8075352549 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2192993291 + FE#1 y 0.0000000002 + C #2 x 0.4852743500 + C #2 y -0.0000000000 + C #3 x 0.0202674767 + C #3 y 0.5073792294 + C #3 z -0.8788066039 + C #4 x 0.0101337384 + C #4 y -0.5073792298 + O #5 x -0.7178275989 + O #5 y 0.0000000000 + O #6 x -0.0114315302 + O #6 y -0.7168615142 + O #6 z 1.2416405646 + O #7 x -0.0057157651 + O #7 y 0.7168615144 + + + FE#1 0.2192993291 0.0000000002 0.0000000000 + C #2 0.4852743500 -0.0000000000 0.0000000000 + C #3 1 0.0101337384 0.2536896147 -0.4394033019 + C #3 2 0.0101337384 0.2536896147 0.4394033019 + C #4 0.0101337384 -0.5073792298 0.0000000000 + O #5 -0.7178275989 0.0000000000 0.0000000000 + O #6 1 -0.0057157651 -0.3584307571 0.6208202823 + O #6 2 -0.0057157651 -0.3584307571 -0.6208202823 + O #7 -0.0057157651 0.7168615144 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.90901210 -4.85222562 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.54 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 23.4287101348 + FE#1 y 0.0000000014 + C #2 x -2.1952646961 + C #2 y -0.0000000022 + C #3 x 4.3511154635 + C #3 y -1.3187662395 + C #3 z 2.2841701439 + C #4 x 2.1755577354 + C #4 y 1.3187662378 + O #5 x -31.5317902758 + O #5 y -0.0000000000 + O #6 x 2.5144477589 + O #6 y -29.8319301796 + O #6 z 51.6704187589 + O #7 x 1.2572238793 + O #7 y 29.8319301823 + + + FE#1 23.4287101348 0.0000000014 0.0000000000 + C #2 -2.1952646961 -0.0000000022 0.0000000000 + C #3 1 2.1755577318 -0.6593831198 1.1420850720 + C #3 2 2.1755577318 -0.6593831198 -1.1420850720 + C #4 2.1755577354 1.3187662378 0.0000000000 + O #5 -31.5317902758 -0.0000000000 0.0000000000 + O #6 1 1.2572238794 -14.9159650898 25.8352093794 + O #6 2 1.2572238794 -14.9159650898 -25.8352093794 + O #7 1.2572238793 29.8319301823 0.0000000000 + + + Evaluation of 2e integral derivatives required 3774.52 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0042718973 + FE#1 y 0.0000000000 + C #2 x -0.0101651347 + C #2 y 0.0000000000 + C #3 x -0.0021920245 + C #3 y -0.0135643032 + C #3 z 0.0234940622 + C #4 x -0.0010960123 + C #4 y 0.0135643032 + O #5 x 0.0179706307 + O #5 y -0.0000000000 + O #6 x -0.0001637079 + O #6 y 0.0181851803 + O #6 z -0.0314976562 + O #7 x -0.0000818539 + O #7 y -0.0181851804 + + + FE#1 -0.0042718973 0.0000000000 0.0000000000 + C #2 -0.0101651347 0.0000000000 0.0000000000 + C #3 1 -0.0010960123 -0.0067821516 0.0117470311 + C #3 2 -0.0010960123 -0.0067821516 -0.0117470311 + C #4 -0.0010960123 0.0135643032 0.0000000000 + O #5 0.0179706307 -0.0000000000 0.0000000000 + O #6 1 -0.0000818540 0.0090925902 -0.0157488281 + O #6 2 -0.0000818540 0.0090925902 0.0157488281 + O #7 -0.0000818539 -0.0181851804 0.0000000000 + + + Molecular gradient norm 0.550E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.50502748 -1.28365204 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3778.03/ 510.95 seconds. +--executable xvdint finished with status 0 in 511.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + -0.004271897302474 0.000000000012258 0.000000000000000 + -0.010165134668786 0.000000000011995 0.000000000000000 + -0.001096012262126 -0.006782151611684 0.011747031106231 + -0.001096012262126 -0.006782151611684 -0.011747031106231 + -0.001096012320632 0.013564303231059 0.000000000000000 + 0.017970630666042 -0.000000000004901 0.000000000000000 + -0.000081853956080 0.009092590162683 -0.015748828109382 + -0.000081853956080 0.009092590162683 0.015748828109382 + -0.000081853937187 -0.018185180352618 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .13573E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337612233541518 -0.010165134668848 + [rFeCE] 3.493374617231021 -0.013519473125984 + [aCAxC] 1.604624920808572 0.004071944727633 + [rFeCE] 3.493374617231021 -0.013519473125984 + [aCAxC] 1.604624920808572 0.004071944727633 + [dC ] 2.094395102393195 -0.000000000000000 + [rFeCE] 3.493374617231021 -0.013519473125984 + [aCAxC] 1.604624920808572 0.004071944727633 + [dnC ] -2.094395102393195 -0.000000000057934 + [rFeOA] 5.530423354389901 0.017970630665981 + [aCAxC] 1.604624920808572 0.004071944727633 + [d0 ] 0.000000000000000 -0.000000000001352 + [rFeOE] 5.680034526856908 0.018183668478451 + [aCAxO] 1.588955138351738 -0.001410708484050 + [d0 ] 0.000000000000000 -0.000000000001352 + [rFeOE] 5.680034526856907 0.018183668478451 + [aCAxO] 1.588955138351738 -0.001410708484050 + [d0 ] 0.000000000000000 -0.000000000001352 + [rFeOE] 5.680034526856907 0.018183668478451 + [aCAxO] 1.588955138351738 -0.001410708484050 + [d0 ] -0.000000000000000 -0.000000000001352 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 0.000000 + aCAxC 0.000000 0.000000 0.250000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 0.000000 0.000000 0.000000 0.000000 + + aCAxO + rFeCA 0.000000 + rFeCE 0.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.000000 0.000000 1.000000 0.000000 0.000000 + rFeCE 0.000000 0.000000 0.000000 0.000000 0.000000 + aCAxC 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 1.000000 0.000000 0.000000 0.000000 + + 6 + rFeCA 0.000000 + rFeCE 1.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + 0.00814 -0.00244 -0.01017 0.01797 0.03150 -0.02342 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.03517. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0101651347 0.0053791576 1.7661883241 1.7715674817 + rFeCE -0.0135194731 0.0071541970 1.8486142275 1.8557684245 + aCAxC 0.0040719447 -0.9332209892 91.9382356638 91.0050146746 + rFeOA 0.0179706307 -0.0095096482 2.9265739914 2.9170643432 + rFeOE 0.0181836685 -0.0096223829 3.0057448140 2.9961224310 + aCAxO -0.0014107085 0.3233105690 91.0404232632 91.3637338322 +-------------------------------------------------------------------------- + Minimum force: 0.001410708 / RMS force: 0.012637684 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0304045572 0.0394431976 0.0394431976 + Rotational constants (in MHz): + 911.5058225227 1182.4774812091 1182.4774812091 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71264964 -0.00000000 0.00000000 + C 6 2.63512773 -0.00000000 0.00000000 + C 6 -0.77416027 1.75317730 -3.03659216 + C 6 -0.77416027 -3.50635460 -0.00000000 + C 6 -0.77416027 1.75317730 3.03659216 + O 8 4.79980309 -0.00000000 0.00000000 + O 8 -0.84739828 2.83012358 -4.90191783 + O 8 -0.84739828 -5.66024716 -0.00000000 + O 8 -0.84739828 2.83012358 4.90191783 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.77157 0.00000 + C [ 3] 1.85577 2.58798 0.00000 + C [ 4] 1.85577 2.58798 3.21379 0.00000 + C [ 5] 1.85577 2.58798 3.21379 3.21379 0.00000 + O [ 6] 2.91706 1.14550 3.48469 3.48469 3.48469 + O [ 7] 2.99612 3.51680 1.14045 4.23954 4.23954 + O [ 8] 2.99612 3.51680 4.23954 1.14045 4.23954 + O [ 9] 2.99612 3.51680 4.23954 4.23954 1.14045 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23108 0.00000 + O [ 8] 4.23108 5.18797 0.00000 + O [ 9] 4.23108 5.18797 5.18797 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0304045572 0.0394431976 0.0394431976 + Rotational constants (in MHz): + 911.5058225227 1182.4774812091 1182.4774812091 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.712649638594266 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 579.9321553225 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.18/ 0.18 SECONDS. + @TWOEL-I, 149207061 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 217126311 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 111955291 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 478288663. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4417.21/ 190.40 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4418.28/ 190.72 seconds. +--executable xvmol finished with status 0 in 190.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.56/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.439163191250373 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.364775835387718 0.5694273195D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.356825197659873 0.4865233491D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.357446125072329 0.3317069546D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.357496257549428 0.1032012090D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.357522958100162 0.9946197828D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.357531431532152 0.4210652267D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.357533437555503 0.3291093671D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.357533864281322 0.2838694429D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.357533878025606 0.2023513185D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.357533886585315 0.2123129394D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.357533892224183 0.1452249963D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.357533897434678 0.2501693360D-03 + current occupation vector + 28 13 + 28 13 + 13 -1713.357533898308247 0.6852287668D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.357533898350539 0.8976842139D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.357533898401016 0.6246260039D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.357533898456950 0.4158858819D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.357533898434667 0.2897692396D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.357533898464226 0.1609213973D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.357533898456950 0.8584313971D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.357533898438760 0.7962633339D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.357533898465135 0.2264251349D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.357533898455131 0.4033707268D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.357533898441488 0.1868871449D-06 + current occupation vector + 28 13 + 28 13 + 24 -1713.357533898436486 0.1780448504D-06 + current occupation vector + 28 13 + 28 13 + 25 -1713.357533898431484 0.7123700052D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.357533898438760 0.5580616103D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.357533898426937 0.2181291481D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001478 + E(SCF)= -1713.357533898436941 0.7262391355D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3338449141 -7111.2554493534 A1 A' (1) + 2 2 -31.9090345498 -868.2889730572 A1 A' (1) + 3 3 -27.3942693542 -745.4359663607 A1 A' (1) + 4 4 -27.3844503957 -745.1687789150 E A' (1) + 5 185 -27.3844503957 -745.1687789147 E A'' (2) + 6 5 -20.6606498758 -562.2048650629 A1 A' (1) + 7 6 -20.6582834653 -562.1404717597 A' (1) + 8 186 -20.6582833755 -562.1404693164 A'' (2) + 9 7 -20.6582833754 -562.1404693144 A' (1) + 10 8 -11.3813034815 -309.7010126257 A1 A' (1) + 11 9 -11.3804125582 -309.6767693726 A' (1) + 12 187 -11.3804110414 -309.6767280970 A'' (2) + 13 10 -11.3804110413 -309.6767280952 A' (1) + 14 11 -4.1108067614 -111.8607388674 A1 A' (1) + 15 12 -2.6994661070 -73.4562072138 A1 A' (1) + 16 13 -2.6886939119 -73.1630808808 E A' (1) + 17 188 -2.6886939119 -73.1630808807 E A'' (2) + 18 14 -1.5113404938 -41.1256656242 A1 A' (1) + 19 189 -1.5105528008 -41.1042314082 E A'' (2) + 20 15 -1.5105528007 -41.1042314064 E A' (1) + 21 16 -1.5101130958 -41.0922664284 A1 A' (1) + 22 17 -0.8353959158 -22.7322785568 A1 A' (1) + 23 190 -0.8053471089 -21.9146089496 E A'' (2) + 24 18 -0.8053471088 -21.9146089480 E A' (1) + 25 19 -0.8016450714 -21.8138713875 A1 A' (1) + 26 20 -0.7053904854 -19.1946509459 A1 A' (1) + 27 191 -0.6608376105 -17.9823055833 E A'' (2) + 28 21 -0.6608376104 -17.9823055825 E A' (1) + 29 22 -0.6486119151 -17.6496274995 E A' (1) + 30 192 -0.6486119150 -17.6496274981 E A'' (2) + 31 23 -0.6419876718 -17.4693726764 A1 A' (1) + 32 193 -0.6402344704 -17.4216656412 A2 A'' (2) + 33 194 -0.6356242940 -17.2962163624 E A'' (2) + 34 24 -0.6356242940 -17.2962163612 E A' (1) + 35 195 -0.6187307853 -16.8365206214 E A'' (2) + 36 25 -0.6187307853 -16.8365206210 E A' (1) + 37 26 -0.5974611383 -16.2577441000 A1 A' (1) + 38 27 -0.4848924708 -13.1945949306 E A' (1) + 39 196 -0.4848924707 -13.1945949293 E A'' (2) + 40 28 -0.3298551978 -8.9758162529 E A' (1) + 41 197 -0.3298551974 -8.9758162439 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0261507086 0.7115969567 A1 A' (1) + 43 30 0.0760768426 2.0701561331 A1 A' (1) + 44 31 0.1035833338 2.8186458089 E A' (1) + 45 198 0.1035833338 2.8186458097 E A'' (2) + 46 199 0.1165765601 3.1722094735 E A'' (2) + 47 32 0.1165765601 3.1722094735 E A' (1) + 48 33 0.1276658506 3.4739644089 A1 A' (1) + 49 200 0.1432539370 3.8981378028 A2 A'' (2) + 50 34 0.1554274022 4.2293946334 E A' (1) + 51 201 0.1554274024 4.2293946383 E A'' (2) + 52 202 0.1954107247 5.3173961511 E A'' (2) + 53 35 0.1954107248 5.3173961520 E A' (1) + 54 36 0.2466180153 6.7108173666 A1 A' (1) + 55 37 0.2814749680 7.6593232728 A1 A' (1) + 56 38 0.3346237460 9.1055750468 E A' (1) + 57 203 0.3346237462 9.1055750516 E A'' (2) + 58 39 0.3569008029 9.7117645836 A1 A' (1) + 59 40 0.3747771123 10.1982036920 A1 A' (1) + 60 41 0.3749609528 10.2032062476 E A' (1) + 61 204 0.3749609528 10.2032062478 E A'' (2) + 62 42 0.4372878873 11.8992083583 A1 A' (1) + 63 43 0.4481955790 12.1960217385 E A' (1) + 64 205 0.4481955792 12.1960217430 E A'' (2) + 65 44 0.4847728107 13.1913388136 E A' (1) + 66 206 0.4847728108 13.1913388155 E A'' (2) + 67 207 0.5212241045 14.1832289458 E A'' (2) + 68 45 0.5212241045 14.1832289458 E A' (1) + 69 46 0.5261539628 14.3173772078 A1 A' (1) + 70 208 0.5275725523 14.3559789922 A2 A'' (2) + 71 47 0.5626887771 15.3115400472 E A' (1) + 72 209 0.5626887771 15.3115400480 E A'' (2) + 73 48 0.5707978982 15.5322004506 A1 A' (1) + 74 49 0.6380016782 17.3609082748 E A' (1) + 75 210 0.6380016792 17.3609083020 E A'' (2) + 76 50 0.6610333832 17.9876328307 A1 A' (1) + 77 51 0.6968694272 18.9627811622 E A' (1) + 78 211 0.6968694272 18.9627811633 E A'' (2) + 79 52 0.7212440781 19.6260491333 A1 A' (1) + 80 53 0.7268359198 19.7782108818 A1 A' (1) + 81 54 0.7617491815 20.7282490314 A1 A' (1) + 82 212 0.7727047887 21.0263662610 E A'' (2) + 83 55 0.7727047887 21.0263662615 E A' (1) + 84 213 0.8046238144 21.8949271075 E A'' (2) + 85 56 0.8046238144 21.8949271077 E A' (1) + 86 214 0.8206530688 22.3311052947 A2 A'' (2) + 87 215 0.8592280573 23.3807840949 E A'' (2) + 88 57 0.8592280573 23.3807840950 E A' (1) + 89 58 0.8661280486 23.5685424029 A1 A' (1) + 90 59 0.8814810219 23.9863180461 E A' (1) + 91 216 0.8814810219 23.9863180462 E A'' (2) + 92 217 0.8995636600 24.4783716459 A2 A'' (2) + 93 60 0.9199417102 25.0328865826 A1 A' (1) + 94 61 0.9502978523 25.8589192041 E A' (1) + 95 218 0.9502978524 25.8589192052 E A'' (2) + 96 62 0.9688231445 26.3630180318 E A' (1) + 97 219 0.9688231446 26.3630180334 E A'' (2) + 98 63 1.0371609022 28.2225829566 E A' (1) + 99 220 1.0371609024 28.2225829614 E A'' (2) + 100 64 1.0404785602 28.3128610200 A1 A' (1) + 101 65 1.1000994342 29.9352274826 E A' (1) + 102 221 1.1000994352 29.9352275104 E A'' (2) + 103 66 1.1062565489 30.1027710909 E A' (1) + 104 222 1.1062565492 30.1027710997 E A'' (2) + 105 67 1.1428653242 31.0989465124 A1 A' (1) + 106 223 1.1567370053 31.4764141432 A2 A'' (2) + 107 68 1.2347882833 33.6002973953 A1 A' (1) + 108 69 1.2359592812 33.6321618689 E A' (1) + 109 224 1.2359592829 33.6321619147 E A'' (2) + 110 70 1.3304459519 36.2032748901 A1 A' (1) + 111 71 1.3622372669 37.0683605508 E A' (1) + 112 225 1.3622372669 37.0683605515 E A'' (2) + 113 72 1.4100494729 38.3693968210 A1 A' (1) + 114 226 1.4629403929 39.8086319224 E A'' (2) + 115 73 1.4629403929 39.8086319227 E A' (1) + 116 74 1.4677881348 39.9405456858 A1 A' (1) + 117 75 1.4788013919 40.2402316462 E A' (1) + 118 227 1.4788013919 40.2402316464 E A'' (2) + 119 76 1.4954684234 40.6937646309 A1 A' (1) + 120 77 1.6412915109 44.6618125750 E A' (1) + 121 228 1.6412915109 44.6618125755 E A'' (2) + 122 78 1.7667491906 48.0756895964 A1 A' (1) + 123 229 1.7768955415 48.3517858417 A2 A'' (2) + 124 230 1.7900473616 48.7096650613 E A'' (2) + 125 79 1.7900473616 48.7096650614 E A' (1) + 126 80 1.8402574702 50.0759515753 E A' (1) + 127 231 1.8402574702 50.0759515772 E A'' (2) + 128 232 1.8698954332 50.8824415515 E A'' (2) + 129 81 1.8698954332 50.8824415516 E A' (1) + 130 82 1.9003011233 51.7098224429 A1 A' (1) + 131 83 1.9183153768 52.2000152003 E A' (1) + 132 233 1.9183153769 52.2000152025 E A'' (2) + 133 234 2.1807214189 59.3404466185 A2 A'' (2) + 134 84 2.2003058508 59.8733661047 E A' (1) + 135 235 2.2003058509 59.8733661068 E A'' (2) + 136 85 2.2287950323 60.6485961427 A1 A' (1) + 137 236 2.2409887760 60.9804047787 E A'' (2) + 138 86 2.2409887760 60.9804047793 E A' (1) + 139 87 2.2593905684 61.4811430064 A1 A' (1) + 140 88 2.3019309189 62.6387247932 E A' (1) + 141 237 2.3019309189 62.6387247933 E A'' (2) + 142 89 2.3375798432 63.6087813414 A1 A' (1) + 143 238 2.3460101079 63.8381805072 E A'' (2) + 144 90 2.3460101079 63.8381805072 E A' (1) + 145 239 2.3888937947 65.0051049500 A2 A'' (2) + 146 91 2.4237693302 65.9541165162 E A' (1) + 147 240 2.4237693303 65.9541165192 E A'' (2) + 148 92 2.4252339064 65.9939696606 A1 A' (1) + 149 241 2.4744360416 67.3328278255 E A'' (2) + 150 93 2.4744360416 67.3328278259 E A' (1) + 151 94 2.4802147732 67.4900751080 A1 A' (1) + 152 95 2.5131930421 68.3874594257 E A' (1) + 153 242 2.5131930421 68.3874594269 E A'' (2) + 154 96 2.5556750459 69.5434535210 A1 A' (1) + 155 97 2.5755060278 70.0830819705 E A' (1) + 156 243 2.5755060279 70.0830819732 E A'' (2) + 157 98 2.7234858782 74.1098184165 E A' (1) + 158 244 2.7234858783 74.1098184179 E A'' (2) + 159 99 2.7383207130 74.5134947939 A1 A' (1) + 160 245 2.7619120511 75.1554477398 A2 A'' (2) + 161 100 2.7763671511 75.5487910088 E A' (1) + 162 246 2.7763671512 75.5487910101 E A'' (2) + 163 101 2.8180120931 76.6820074925 A1 A' (1) + 164 247 2.8697025842 78.0885772615 A2 A'' (2) + 165 102 2.8964857510 78.8173842839 E A' (1) + 166 248 2.8964857511 78.8173842848 E A'' (2) + 167 249 2.9199674410 79.4563535522 A2 A'' (2) + 168 103 2.9273461527 79.6571385067 A1 A' (1) + 169 104 2.9299781751 79.7287594749 E A' (1) + 170 250 2.9299781751 79.7287594756 E A'' (2) + 171 105 2.9422722674 80.0632987359 A1 A' (1) + 172 251 2.9730134181 80.8998079744 E A'' (2) + 173 106 2.9730134181 80.8998079746 E A' (1) + 174 107 3.0713642858 83.5760711408 A1 A' (1) + 175 252 3.1044182847 84.4755161799 A2 A'' (2) + 176 253 3.1076021398 84.5621532797 E A'' (2) + 177 108 3.1076021398 84.5621532802 E A' (1) + 178 109 3.1566347699 85.8963989785 E A' (1) + 179 254 3.1566347699 85.8963989786 E A'' (2) + 180 110 3.1901609978 86.8086940188 E A' (1) + 181 255 3.1901609979 86.8086940207 E A'' (2) + 182 111 3.2160249063 87.5124867499 A1 A' (1) + 183 256 3.2477132085 88.3747692900 A2 A'' (2) + 184 112 3.2616222179 88.7532526784 A1 A' (1) + 185 113 3.2856315507 89.4065798375 E A' (1) + 186 257 3.2856315508 89.4065798389 E A'' (2) + 187 114 3.3393033293 90.8670631834 E A' (1) + 188 258 3.3393033293 90.8670631838 E A'' (2) + 189 115 3.3641784990 91.5439509622 E A' (1) + 190 259 3.3641784990 91.5439509632 E A'' (2) + 191 116 3.3691384277 91.6789174850 E A' (1) + 192 260 3.3691384280 91.6789174926 E A'' (2) + 193 117 3.3927673929 92.3218943146 A1 A' (1) + 194 261 3.4350879480 93.4734951650 A2 A'' (2) + 195 262 3.4397335074 93.5999072634 E A'' (2) + 196 118 3.4397335074 93.5999072638 E A' (1) + 197 119 3.4671394985 94.3456621951 A1 A' (1) + 198 120 3.5180831797 95.7319102351 E A' (1) + 199 263 3.5180831797 95.7319102359 E A'' (2) + 200 121 3.6427339888 99.1238311935 A1 A' (1) + 201 122 3.7295350379 101.4858078209 E A' (1) + 202 264 3.7295350391 101.4858078533 E A'' (2) + 203 123 3.8244634417 104.0689410117 A1 A' (1) + 204 124 3.8343088397 104.3368479105 E A' (1) + 205 265 3.8343088397 104.3368479106 E A'' (2) + 206 125 3.8417541800 104.5394459197 A1 A' (1) + 207 126 3.9260240092 106.8325445524 E A' (1) + 208 266 3.9260240093 106.8325445550 E A'' (2) + 209 127 3.9532272990 107.5727837007 E A' (1) + 210 267 3.9532272991 107.5727837020 E A'' (2) + 211 268 4.0089949224 109.0902978827 A2 A'' (2) + 212 128 4.0185758056 109.3510069677 A1 A' (1) + 213 269 4.0782633105 110.9751865480 E A'' (2) + 214 129 4.0782633105 110.9751865483 E A' (1) + 215 130 4.1131348982 111.9240906921 A1 A' (1) + 216 270 4.6176348730 125.6522329296 E A'' (2) + 217 131 4.6176348730 125.6522329303 E A' (1) + 218 132 4.6297703581 125.9824562695 A1 A' (1) + 219 133 4.6387899054 126.2278906266 E A' (1) + 220 271 4.6387899054 126.2278906273 E A'' (2) + 221 134 4.6656954941 126.9600289164 E A' (1) + 222 272 4.6656954941 126.9600289178 E A'' (2) + 223 273 4.6805466331 127.3641489551 A2 A'' (2) + 224 135 4.7117170779 128.2123398794 A1 A' (1) + 225 136 4.8815984889 132.8350480871 E A' (1) + 226 274 4.8815984893 132.8350480977 E A'' (2) + 227 137 4.8970058364 133.2543033271 A1 A' (1) + 228 138 4.9796753048 135.5038539265 A1 A' (1) + 229 275 5.0048006716 136.1875499146 E A'' (2) + 230 139 5.0048006716 136.1875499153 E A' (1) + 231 140 5.2163707715 141.9446650185 A1 A' (1) + 232 141 5.4682657557 148.7990760109 E A' (1) + 233 276 5.4682657557 148.7990760126 E A'' (2) + 234 277 5.5225591977 150.2764756771 A2 A'' (2) + 235 142 5.5240319015 150.3165499862 A1 A' (1) + 236 278 5.5248634246 150.3391768801 A2 A'' (2) + 237 143 5.5250413423 150.3440182656 E A' (1) + 238 279 5.5250413423 150.3440182658 E A'' (2) + 239 144 5.5260760063 150.3721729052 A1 A' (1) + 240 280 5.5261291299 150.3736184715 E A'' (2) + 241 145 5.5261291299 150.3736184717 E A' (1) + 242 146 5.8579032569 159.4016514426 E A' (1) + 243 281 5.8579032569 159.4016514427 E A'' (2) + 244 282 5.9121499650 160.8777794156 A2 A'' (2) + 245 147 5.9159051939 160.9799643891 A1 A' (1) + 246 283 5.9315549879 161.4058169329 E A'' (2) + 247 148 5.9315549879 161.4058169341 E A' (1) + 248 149 5.9444383475 161.7563909704 E A' (1) + 249 284 5.9444383475 161.7563909720 E A'' (2) + 250 150 6.0510248619 164.6567574805 A1 A' (1) + 251 151 6.0845536438 165.5691220193 E A' (1) + 252 285 6.0845536439 165.5691220210 E A'' (2) + 253 286 6.7531084613 183.7614234815 A2 A'' (2) + 254 287 6.7536117906 183.7751197684 E A'' (2) + 255 152 6.7536117906 183.7751197691 E A' (1) + 256 153 6.7604213809 183.9604181417 E A' (1) + 257 288 6.7604213810 183.9604181434 E A'' (2) + 258 154 6.7668585643 184.1355828062 A1 A' (1) + 259 289 6.7693699029 184.2039198056 E A'' (2) + 260 155 6.7693699030 184.2039198065 E A' (1) + 261 290 6.7866985074 184.6754551053 E A'' (2) + 262 156 6.7866985074 184.6754551059 E A' (1) + 263 157 6.8097252878 185.3020456552 A1 A' (1) + 264 291 6.8335600883 185.9506235495 A2 A'' (2) + 265 158 6.8538025812 186.5014497849 E A' (1) + 266 292 6.8538025813 186.5014497866 E A'' (2) + 267 293 6.9206271286 188.3198381646 E A'' (2) + 268 159 6.9206271286 188.3198381654 E A' (1) + 269 160 6.9806503412 189.9531528148 A1 A' (1) + 270 161 7.0031302043 190.5648609886 A1 A' (1) + 271 294 7.0185366757 190.9840923901 E A'' (2) + 272 162 7.0185366758 190.9840923910 E A' (1) + 273 295 7.2651511274 197.6948127866 E A'' (2) + 274 163 7.2651511274 197.6948127875 E A' (1) + 275 164 7.2693420516 197.8088536311 A1 A' (1) + 276 165 7.2836866690 198.1991905156 E A' (1) + 277 296 7.2836866691 198.1991905173 E A'' (2) + 278 297 7.2919802419 198.4248701071 A2 A'' (2) + 279 166 7.2936236991 198.4695908522 E A' (1) + 280 298 7.2936236991 198.4695908522 E A'' (2) + 281 299 7.4921530919 203.8718502756 E A'' (2) + 282 167 7.4921530920 203.8718502772 E A' (1) + 283 168 7.4929280951 203.8929391854 A1 A' (1) + 284 169 7.5027396767 204.1599258936 A1 A' (1) + 285 300 7.9483392628 216.2853070723 E A'' (2) + 286 170 7.9483392628 216.2853070731 E A' (1) + 287 171 7.9679443327 216.8187881461 A1 A' (1) + 288 172 8.1169266039 220.8728018477 A1 A' (1) + 289 301 8.9773773535 244.2868570912 A2 A'' (2) + 290 173 9.0314262490 245.7576023114 A1 A' (1) + 291 302 9.0362044948 245.8876249891 E A'' (2) + 292 174 9.0362044948 245.8876249894 E A' (1) + 293 175 9.0700749214 246.8092861519 E A' (1) + 294 303 9.0700749214 246.8092861520 E A'' (2) + 295 176 9.1336670089 248.5397148268 A1 A' (1) + 296 177 9.2036558676 250.4442084958 E A' (1) + 297 304 9.2036558677 250.4442084969 E A'' (2) + 298 178 9.5985124940 261.1888035444 E A' (1) + 299 305 9.5985124940 261.1888035450 E A'' (2) + 300 306 9.8128778975 267.0219827262 A2 A'' (2) + 301 179 9.9140055901 269.7738071411 E A' (1) + 302 307 9.9140055901 269.7738071426 E A'' (2) + 303 180 10.0479296567 273.4180662648 A1 A' (1) + 304 181 10.1686754601 276.7037266153 A1 A' (1) + 305 308 14.8112285532 403.0340187873 E A'' (2) + 306 182 14.8112285533 403.0340187884 E A' (1) + 307 183 14.8692981916 404.6141739793 A1 A' (1) + 308 184 14.9497515598 406.8034214274 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 188.33/ 115.19 seconds. +--executable xvscf finished with status 0 in 115.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 149207061 AO integrals were read. + 134497711 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111955291 AO integrals were read. + 106765399 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 217126311 AO integrals were read. + 210544880 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5113405 1 147 6.0845536 1 + 2 -1.5105528 1 148 6.7536118 1 + 3 -1.5101131 1 149 6.7604214 1 + 4 -0.8353959 1 150 6.7668586 1 + 5 -0.8053471 1 151 6.7693699 1 + 6 -0.8016451 1 152 6.7866985 1 + 7 -0.7053905 1 153 6.8097253 1 + 8 -0.6608376 1 154 6.8538026 1 + 9 -0.6486119 1 155 6.9206271 1 + 10 -0.6419877 1 156 6.9806503 1 + 11 -0.6356243 1 157 7.0031302 1 + 12 -0.6187308 1 158 7.0185367 1 + 13 -0.5974611 1 159 7.2651511 1 + 14 -0.4848925 1 160 7.2693421 1 + 15 -0.3298552 1 161 7.2836867 1 + 16 -1.5105528 2 162 7.2936237 1 + 17 -0.8053471 2 163 7.4921531 1 + 18 -0.6608376 2 164 7.4929281 1 + 19 -0.6486119 2 165 7.5027397 1 + 20 -0.6402345 2 166 7.9483393 1 + 21 -0.6356243 2 167 7.9679443 1 + 22 -0.6187308 2 168 8.1169266 1 + 23 -0.4848925 2 169 9.0314262 1 + 24 -0.3298552 2 170 9.0362045 1 + 25 0.0261507 1 171 9.0700749 1 + 26 0.0760768 1 172 9.1336670 1 + 27 0.1035833 1 173 9.2036559 1 + 28 0.1165766 1 174 9.5985125 1 + 29 0.1276659 1 175 9.9140056 1 + 30 0.1554274 1 176 10.0479297 1 + 31 0.1954107 1 177 10.1686755 1 + 32 0.2466180 1 178 14.8112286 1 + 33 0.2814750 1 179 14.8692982 1 + 34 0.3346237 1 180 14.9497516 1 + 35 0.3569008 1 181 0.1035833 2 + 36 0.3747771 1 182 0.1165766 2 + 37 0.3749610 1 183 0.1432539 2 + 38 0.4372879 1 184 0.1554274 2 + 39 0.4481956 1 185 0.1954107 2 + 40 0.4847728 1 186 0.3346237 2 + 41 0.5212241 1 187 0.3749610 2 + 42 0.5261540 1 188 0.4481956 2 + 43 0.5626888 1 189 0.4847728 2 + 44 0.5707979 1 190 0.5212241 2 + 45 0.6380017 1 191 0.5275726 2 + 46 0.6610334 1 192 0.5626888 2 + 47 0.6968694 1 193 0.6380017 2 + 48 0.7212441 1 194 0.6968694 2 + 49 0.7268359 1 195 0.7727048 2 + 50 0.7617492 1 196 0.8046238 2 + 51 0.7727048 1 197 0.8206531 2 + 52 0.8046238 1 198 0.8592281 2 + 53 0.8592281 1 199 0.8814810 2 + 54 0.8661280 1 200 0.8995637 2 + 55 0.8814810 1 201 0.9502979 2 + 56 0.9199417 1 202 0.9688231 2 + 57 0.9502979 1 203 1.0371609 2 + 58 0.9688231 1 204 1.1000994 2 + 59 1.0371609 1 205 1.1062565 2 + 60 1.0404786 1 206 1.1567370 2 + 61 1.1000994 1 207 1.2359593 2 + 62 1.1062565 1 208 1.3622373 2 + 63 1.1428653 1 209 1.4629404 2 + 64 1.2347883 1 210 1.4788014 2 + 65 1.2359593 1 211 1.6412915 2 + 66 1.3304460 1 212 1.7768955 2 + 67 1.3622373 1 213 1.7900474 2 + 68 1.4100495 1 214 1.8402575 2 + 69 1.4629404 1 215 1.8698954 2 + 70 1.4677881 1 216 1.9183154 2 + 71 1.4788014 1 217 2.1807214 2 + 72 1.4954684 1 218 2.2003059 2 + 73 1.6412915 1 219 2.2409888 2 + 74 1.7667492 1 220 2.3019309 2 + 75 1.7900474 1 221 2.3460101 2 + 76 1.8402575 1 222 2.3888938 2 + 77 1.8698954 1 223 2.4237693 2 + 78 1.9003011 1 224 2.4744360 2 + 79 1.9183154 1 225 2.5131930 2 + 80 2.2003059 1 226 2.5755060 2 + 81 2.2287950 1 227 2.7234859 2 + 82 2.2409888 1 228 2.7619121 2 + 83 2.2593906 1 229 2.7763672 2 + 84 2.3019309 1 230 2.8697026 2 + 85 2.3375798 1 231 2.8964858 2 + 86 2.3460101 1 232 2.9199674 2 + 87 2.4237693 1 233 2.9299782 2 + 88 2.4252339 1 234 2.9730134 2 + 89 2.4744360 1 235 3.1044183 2 + 90 2.4802148 1 236 3.1076021 2 + 91 2.5131930 1 237 3.1566348 2 + 92 2.5556750 1 238 3.1901610 2 + 93 2.5755060 1 239 3.2477132 2 + 94 2.7234859 1 240 3.2856316 2 + 95 2.7383207 1 241 3.3393033 2 + 96 2.7763672 1 242 3.3641785 2 + 97 2.8180121 1 243 3.3691384 2 + 98 2.8964858 1 244 3.4350879 2 + 99 2.9273462 1 245 3.4397335 2 + 100 2.9299782 1 246 3.5180832 2 + 101 2.9422723 1 247 3.7295350 2 + 102 2.9730134 1 248 3.8343088 2 + 103 3.0713643 1 249 3.9260240 2 + 104 3.1076021 1 250 3.9532273 2 + 105 3.1566348 1 251 4.0089949 2 + 106 3.1901610 1 252 4.0782633 2 + 107 3.2160249 1 253 4.6176349 2 + 108 3.2616222 1 254 4.6387899 2 + 109 3.2856316 1 255 4.6656955 2 + 110 3.3393033 1 256 4.6805466 2 + 111 3.3641785 1 257 4.8815985 2 + 112 3.3691384 1 258 5.0048007 2 + 113 3.3927674 1 259 5.4682658 2 + 114 3.4397335 1 260 5.5225592 2 + 115 3.4671395 1 261 5.5248634 2 + 116 3.5180832 1 262 5.5250413 2 + 117 3.6427340 1 263 5.5261291 2 + 118 3.7295350 1 264 5.8579033 2 + 119 3.8244634 1 265 5.9121500 2 + 120 3.8343088 1 266 5.9315550 2 + 121 3.8417542 1 267 5.9444383 2 + 122 3.9260240 1 268 6.0845536 2 + 123 3.9532273 1 269 6.7531085 2 + 124 4.0185758 1 270 6.7536118 2 + 125 4.0782633 1 271 6.7604214 2 + 126 4.1131349 1 272 6.7693699 2 + 127 4.6176349 1 273 6.7866985 2 + 128 4.6297704 1 274 6.8335601 2 + 129 4.6387899 1 275 6.8538026 2 + 130 4.6656955 1 276 6.9206271 2 + 131 4.7117171 1 277 7.0185367 2 + 132 4.8815985 1 278 7.2651511 2 + 133 4.8970058 1 279 7.2836867 2 + 134 4.9796753 1 280 7.2919802 2 + 135 5.0048007 1 281 7.2936237 2 + 136 5.2163708 1 282 7.4921531 2 + 137 5.4682658 1 283 7.9483393 2 + 138 5.5240319 1 284 8.9773774 2 + 139 5.5250413 1 285 9.0362045 2 + 140 5.5260760 1 286 9.0700749 2 + 141 5.5261291 1 287 9.2036559 2 + 142 5.8579033 1 288 9.5985125 2 + 143 5.9159052 1 289 9.8128779 2 + 144 5.9315550 1 290 9.9140056 2 + 145 5.9444383 1 291 14.8112286 2 + 146 6.0510249 1 +------------------------------------------------------------------------ + -1.5113404937803947 -1.5105528007216131 -1.5101130958462288 -0.83539591584470330 -0.80534710881310156 -0.80164507136174790 -0.70539048543468463 -0.66083761042832512 -0.64861191509513350 -0.64198767183599637 -0.63562429395514985 -0.61873078533062886 -0.59746113826780578 -0.48489247079746367 -0.32985519776543443 -1.5105528007875471 -0.80534710887151817 -0.66083761045608957 -0.64861191504532101 -0.64023447044426318 -0.63562429400091591 -0.61873078534558346 -0.48489247074809289 -0.32985519743545055 2.6150708554864191E-002 7.6076842644313358E-002 0.10358333376510788 0.11657656014379664 0.12766585064142127 0.15542740224803742 0.19541072476330698 0.24661801526187774 0.28147496803690319 0.33462374598878541 0.35690080290451132 0.37477711228812788 0.37496095283261688 0.43728788732812340 0.44819557900391815 0.48477281069054357 0.52122410453420931 0.52615396275093773 0.56268877705211162 0.57079789815521487 0.63800167818020292 0.66103338320838334 0.69686942716146105 0.72124407806729052 0.72683591977155970 0.76174918146347226 0.77270478874281256 0.80462381444701869 0.85922805729300622 0.86612804856066161 0.88148102187460897 0.91994171022715554 0.95029785233526809 0.96882314449955764 1.0371609021766572 1.0404785601603113 1.1000994342156176 1.1062565489008349 1.1428653242380487 1.2347882833209034 1.2359592812497151 1.3304459518988860 1.3622372668791325 1.4100494729341140 1.4629403929040918 1.4677881347904400 1.4788013918538288 1.4954684233700160 1.6412915109269530 1.7667491905769017 1.7900473616288746 1.8402574701637862 1.8698954332321951 1.9003011233492135 1.9183153768043162 2.2003058508489772 2.2287950322548959 2.2409887760180336 2.2593905683750082 2.3019309188512187 2.3375798431993045 2.3460101079329405 2.4237693301619196 2.4252339063580073 2.4744360415692652 2.4802147732026461 2.5131930420588797 2.5556750459448447 2.5755060277650257 2.7234858782107785 2.7383207130100788 2.7763671511386470 2.8180120931484596 2.8964857510280990 2.9273461527380769 2.9299781750503291 2.9422722674186166 2.9730134181486285 3.0713642857553820 3.1076021397789146 3.1566347699343096 3.1901609977974470 3.2160249063211706 3.2616222179441272 3.2856315507083105 3.3393033293325902 3.3641784989965315 3.3691384277450251 3.3927673928756614 3.4397335074055357 3.4671394985047579 3.5180831796718888 3.6427339888005319 3.7295350379303196 3.8244634417098666 3.8343088396787457 3.8417541799695534 3.9260240092155723 3.9532272990113451 4.0185758055843079 4.0782633105036892 4.1131348982456188 4.6176348729973746 4.6297703581464154 4.6387899053518824 4.6656954940557664 4.7117170779111248 4.8815984889289874 4.8970058364292104 4.9796753048015132 5.0048006715932036 5.2163707714521701 5.4682657556795791 5.5240319015249391 5.5250413422799554 5.5260760063088794 5.5261291299018982 5.8579032568642946 5.9159051938940346 5.9315549879052885 5.9444383474597107 6.0510248619134295 6.0845536437985679 6.7536117906131787 6.7604213809172817 6.7668585642786843 6.7693699029823895 6.7866985074319564 6.8097252878088010 6.8538025811995844 6.9206271286215078 6.9806503411671059 7.0031302042720895 7.0185366757574172 7.2651511274323228 7.2693420515743945 7.2836866689998132 7.2936236991226631 7.4921530919726527 7.4929280951381489 7.5027396767186882 7.9483392627903555 7.9679443326672290 8.1169266038759371 9.0314262490368691 9.0362044948229254 9.0700749213623375 9.1336670088891090 9.2036558676311220 9.5985124940172089 9.9140055900672941 10.047929656705094 10.168675460112977 14.811228553283662 14.869298191554668 14.949751559759013 0.10358333379201781 0.11657656014309609 0.14325393698431205 0.15542740242515102 0.19541072472975304 0.33462374616316704 0.37496095284331765 0.44819557917155667 0.48477281075906981 0.52122410453395640 0.52757255230963285 0.56268877707843901 0.63800167917806727 0.69686942720032985 0.77270478872291581 0.80462381444112063 0.82065306884450573 0.85922805728760832 0.88148102188140109 0.89956366003415433 0.95029785237766928 0.96882314455897067 1.0371609023514641 1.1000994352384055 1.1062565492255840 1.1567370052645840 1.2359592829337902 1.3622372669026703 1.4629403928955056 1.4788013918625107 1.6412915109459096 1.7768955415085477 1.7900473616251271 1.8402574702311911 1.8698954332306739 1.9183153768836507 2.1807214189065269 2.2003058509253579 2.2409887759951350 2.3019309188567445 2.3460101079307458 2.3888937947214695 2.4237693302704550 2.4744360415537683 2.5131930421029387 2.5755060278623216 2.7234858782626556 2.7619120511076325 2.7763671511868240 2.8697025841580492 2.8964857510623689 2.9199674409860865 2.9299781750738512 2.9730134181434646 3.1044182847357358 3.1076021397621756 3.1566347699414532 3.1901609978692043 3.2477132085092131 3.2856315507615435 3.3393033293473633 3.3641784990309427 3.3691384280233523 3.4350879479737806 3.4397335073909066 3.5180831796979661 3.7295350391218580 3.8343088396820324 3.9260240093138932 3.9532272990592112 4.0089949224232706 4.0782633104934298 4.6176348729709140 4.6387899053799062 4.6656954941088564 4.6805466331077250 4.8815984893168798 5.0048006715677911 5.4682657557409948 5.5225591976753856 5.5248634246234438 5.5250413422874969 5.5261291298943913 5.8579032568652201 5.9121499649889131 5.9315549878610518 5.9444383475190508 6.0845536438620913 6.7531084612744845 6.7536117905860245 6.7604213809792615 6.7693699029490668 6.7866985074068582 6.8335600882922893 6.8538025812598979 6.9206271285936820 7.0185366757235474 7.2651511274005731 7.2836866690617219 7.2919802418846427 7.2936236991232475 7.4921530919139592 7.9483392627629552 8.9773773534504588 9.0362044948098230 9.0700749213656486 9.2036558676719782 9.5985124940379674 9.8128778974985167 9.9140055901227413 14.811228553242756 + @CHECKOUT-I, Total execution time (CPU/WALL): 2358.89/ 646.81 seconds. +--executable xvtran finished with status 0 in 647.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320361746 + PPPH 114787201 + PPHH 10287033 + PHPH 5383885 + PHHH 965250 + HHHH 22875 + + TOTAL 451807990 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.357533898437 a.u. + E2(AA) = -0.308386575146 a.u. + E2(AB) = -1.459536218429 a.u. + E2(TOT) = -2.076309368722 a.u. + Total MP2 energy = -1715.433843267159 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.08634 [ 15 15 30 30]-0.08634 [ 24 15 184 30]-0.06302 +[ 15 24 30 184]-0.06302 [ 24 14 184 28]-0.05038 [ 14 24 28 184]-0.05038 +[ 15 23 30 182]-0.05038 [ 23 15 182 30]-0.05038 [ 24 23 184 182]-0.04685 +[ 23 24 182 184]-0.04685 [ 15 14 30 28]-0.04685 [ 14 15 28 30]-0.04685 +[ 14 14 28 28]-0.04458 [ 23 23 182 182]-0.04458 [ 23 14 182 28]-0.03760 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7066792480. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 90.46/ 76.02 seconds. +--executable xintprc finished with status 0 in 76.65 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.076309368722 a.u. + The total correlation energy is -1.697495775507 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10177856E+00. + Largest element of DIIS residual : 0.10177856E+00. + The total correlation energy is -2.025153196856 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.94601575E-01. + Largest element of DIIS residual : -0.20403422E-01. + The total correlation energy is -1.891256339290 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.39537758E-01. + Largest element of DIIS residual : 0.17880538E-01. + The total correlation energy is -1.893006120790 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.11193343E-01. + Largest element of DIIS residual : 0.76158682E-02. + The total correlation energy is -1.911335961823 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.41743637E-02. + Largest element of DIIS residual : 0.35836650E-02. + The total correlation energy is -1.912774253992 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35717109E-02. + Largest element of DIIS residual : 0.24458666E-02. + The total correlation energy is -1.913510568587 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.15011824E-02. + Largest element of DIIS residual : -0.84815351E-03. + The total correlation energy is -1.915248834692 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.85667696E-03. + Largest element of DIIS residual : -0.33091975E-03. + The total correlation energy is -1.914831361407 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.23549995E-03. + Largest element of DIIS residual : -0.13783435E-03. + The total correlation energy is -1.914733412960 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14570704E-03. + Largest element of DIIS residual : 0.11161362E-03. + The total correlation energy is -1.914881441860 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.67520910E-04. + Largest element of DIIS residual : 0.62592323E-04. + The total correlation energy is -1.914792445865 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.47774902E-04. + Largest element of DIIS residual : 0.30921926E-04. + The total correlation energy is -1.914838802337 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.22417702E-04. + Largest element of DIIS residual : 0.16922497E-04. + The total correlation energy is -1.914849607074 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11944951E-04. + Largest element of DIIS residual : 0.83251972E-05. + The total correlation energy is -1.914839873476 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.11261859E-04. + Largest element of DIIS residual : 0.72154623E-05. + The total correlation energy is -1.914842534839 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.50987711E-05. + Largest element of DIIS residual : 0.19077218E-05. + The total correlation energy is -1.914847017620 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.26157405E-05. + Largest element of DIIS residual : -0.17387966E-05. + The total correlation energy is -1.914843436128 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.16712839E-05. + Largest element of DIIS residual : 0.14286392E-05. + The total correlation energy is -1.914845560760 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.12048705E-05. + Largest element of DIIS residual : -0.12051891E-05. + The total correlation energy is -1.914845328457 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.80675491E-06. + Largest element of DIIS residual : 0.77149968E-06. + Amplitude equations converged in 20iterations. + The total correlation energy is -1.914845355350 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ] 0.11596 [ 23 182 ] 0.11596 [ 13 33 ] 0.07989 +[ 13 38 ] 0.06430 [ 13 32 ] 0.06139 [ 13 25 ]-0.06019 +[ 8 28 ]-0.05653 [ 18 182 ]-0.05653 [ 23 181 ]-0.05588 +[ 14 27 ]-0.05588 [ 13 35 ]-0.04549 [ 20 183 ] 0.04392 +[ 13 29 ] 0.03953 [ 10 32 ] 0.03649 [ 9 30 ]-0.03434 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2945662200. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.06275 [ 15 15 30 30]-0.06275 [ 14 14 28 28]-0.04238 +[ 23 23 182 182]-0.04238 [ 24 14 184 28]-0.03348 [ 14 24 28 184]-0.03348 +[ 23 15 182 30]-0.03348 [ 15 23 30 182]-0.03348 [ 24 15 184 30]-0.03237 +[ 15 24 30 184]-0.03237 [ 23 14 182 28]-0.02959 [ 14 23 28 182]-0.02959 +[ 24 23 184 182]-0.02899 [ 23 24 182 184]-0.02899 [ 15 14 30 28]-0.02899 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6878533872. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.076309368722 -1715.433843267159 DIIS + 1 -1.697495775507 -1715.055029673944 DIIS + 2 -2.025153196856 -1715.382687095293 DIIS + 3 -1.891256339290 -1715.248790237727 DIIS + 4 -1.893006120790 -1715.250540019227 DIIS + 5 -1.911335961823 -1715.268869860260 DIIS + 6 -1.912774253992 -1715.270308152429 DIIS + 7 -1.913510568587 -1715.271044467024 DIIS + 8 -1.915248834692 -1715.272782733129 DIIS + 9 -1.914831361407 -1715.272365259844 DIIS + 10 -1.914733412960 -1715.272267311397 DIIS + 11 -1.914881441860 -1715.272415340297 DIIS + 12 -1.914792445865 -1715.272326344302 DIIS + 13 -1.914838802337 -1715.272372700774 DIIS + 14 -1.914849607074 -1715.272383505511 DIIS + 15 -1.914839873476 -1715.272373771913 DIIS + 16 -1.914842534839 -1715.272376433276 DIIS + 17 -1.914847017620 -1715.272380916057 DIIS + 18 -1.914843436128 -1715.272377334565 DIIS + 19 -1.914845560760 -1715.272379459197 DIIS + 20 -1.914845355350 -1715.272379253787 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272379253787 + E(CCSD + T(CCSD)) = -1715.433224636881 + E(CCSD(T)) = -1715.401391518169 + @CHECKOUT-I, Total execution time (CPU/WALL): 326933.79/ 11968.70 seconds. +--executable xvcc finished with status 0 in 11969.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.69023820E-01. + Largest element of DIIS residual : -0.69023820E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.68513945E-01. + Largest element of DIIS residual : 0.68736619E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.70192857E-02. + Largest element of DIIS residual : 0.26234371E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14716284E-02. + Largest element of DIIS residual : -0.16273116E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.80595207E-03. + Largest element of DIIS residual : 0.66861963E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.57273271E-03. + Largest element of DIIS residual : -0.46400670E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.18182752E-03. + Largest element of DIIS residual : 0.14189488E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.13450540E-03. + Largest element of DIIS residual : -0.91417608E-04. + Convergence information after 9 iterations: + Largest element of residual vector : 0.40870231E-04. + Largest element of DIIS residual : -0.38456438E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.26689029E-04. + Largest element of DIIS residual : -0.26213256E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16658701E-04. + Largest element of DIIS residual : -0.11702256E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.64915038E-05. + Largest element of DIIS residual : -0.48574789E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.61297759E-05. + Largest element of DIIS residual : -0.42591198E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.25462363E-05. + Largest element of DIIS residual : 0.33793200E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.16332054E-05. + Largest element of DIIS residual : 0.12872295E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.12575640E-05. + Largest element of DIIS residual : 0.88748832E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9468.11/ 602.53 seconds. +--executable xlambda finished with status 0 in 602.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.357533898436941 0.0000000000D+00 + + + calling reload -8832387252989 -8832387253297 -8832387133355 -8832387038491 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001478 + E(SCF)= -1713.357533898436941 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3338449141 -7111.2554493534 A1 A' (1) + 2 2 -31.9090345498 -868.2889730572 A1 A' (1) + 3 3 -27.3942693542 -745.4359663607 A1 A' (1) + 4 4 -27.3844503957 -745.1687789150 E A' (1) + 5 185 -27.3844503957 -745.1687789147 E A'' (2) + 6 5 -20.6606498758 -562.2048650629 A1 A' (1) + 7 6 -20.6582834653 -562.1404717597 A' (1) + 8 186 -20.6582833755 -562.1404693164 A'' (2) + 9 7 -20.6582833754 -562.1404693144 A' (1) + 10 8 -11.3813034815 -309.7010126257 A1 A' (1) + 11 9 -11.3804125582 -309.6767693726 A' (1) + 12 187 -11.3804110414 -309.6767280970 A'' (2) + 13 10 -11.3804110413 -309.6767280952 A' (1) + 14 11 -4.1108067614 -111.8607388674 A1 A' (1) + 15 12 -2.6994661070 -73.4562072138 A1 A' (1) + 16 13 -2.6886939119 -73.1630808808 E A' (1) + 17 188 -2.6886939119 -73.1630808807 E A'' (2) + 18 14 -1.5113404938 -41.1256656242 A1 A' (1) + 19 189 -1.5105528008 -41.1042314082 E A'' (2) + 20 15 -1.5105528007 -41.1042314064 E A' (1) + 21 16 -1.5101130958 -41.0922664284 A1 A' (1) + 22 17 -0.8353959158 -22.7322785568 A1 A' (1) + 23 190 -0.8053471089 -21.9146089496 E A'' (2) + 24 18 -0.8053471088 -21.9146089480 E A' (1) + 25 19 -0.8016450714 -21.8138713875 A1 A' (1) + 26 20 -0.7053904854 -19.1946509459 A1 A' (1) + 27 191 -0.6608376105 -17.9823055833 E A'' (2) + 28 21 -0.6608376104 -17.9823055825 E A' (1) + 29 22 -0.6486119151 -17.6496274995 E A' (1) + 30 192 -0.6486119150 -17.6496274981 E A'' (2) + 31 23 -0.6419876718 -17.4693726764 A1 A' (1) + 32 193 -0.6402344704 -17.4216656412 A2 A'' (2) + 33 194 -0.6356242940 -17.2962163624 E A'' (2) + 34 24 -0.6356242940 -17.2962163612 E A' (1) + 35 195 -0.6187307853 -16.8365206214 E A'' (2) + 36 25 -0.6187307853 -16.8365206210 E A' (1) + 37 26 -0.5974611383 -16.2577441000 A1 A' (1) + 38 27 -0.4848924708 -13.1945949306 E A' (1) + 39 196 -0.4848924707 -13.1945949293 E A'' (2) + 40 28 -0.3298551978 -8.9758162529 E A' (1) + 41 197 -0.3298551974 -8.9758162439 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0261507086 0.7115969567 A1 A' (1) + 43 30 0.0760768426 2.0701561331 A1 A' (1) + 44 31 0.1035833338 2.8186458089 E A' (1) + 45 198 0.1035833338 2.8186458097 E A'' (2) + 46 199 0.1165765601 3.1722094735 E A'' (2) + 47 32 0.1165765601 3.1722094735 E A' (1) + 48 33 0.1276658506 3.4739644089 A1 A' (1) + 49 200 0.1432539370 3.8981378028 A2 A'' (2) + 50 34 0.1554274022 4.2293946334 E A' (1) + 51 201 0.1554274024 4.2293946383 E A'' (2) + 52 202 0.1954107247 5.3173961511 E A'' (2) + 53 35 0.1954107248 5.3173961520 E A' (1) + 54 36 0.2466180153 6.7108173666 A1 A' (1) + 55 37 0.2814749680 7.6593232728 A1 A' (1) + 56 38 0.3346237460 9.1055750468 E A' (1) + 57 203 0.3346237462 9.1055750516 E A'' (2) + 58 39 0.3569008029 9.7117645836 A1 A' (1) + 59 40 0.3747771123 10.1982036920 A1 A' (1) + 60 41 0.3749609528 10.2032062476 E A' (1) + 61 204 0.3749609528 10.2032062478 E A'' (2) + 62 42 0.4372878873 11.8992083583 A1 A' (1) + 63 43 0.4481955790 12.1960217385 E A' (1) + 64 205 0.4481955792 12.1960217430 E A'' (2) + 65 44 0.4847728107 13.1913388136 E A' (1) + 66 206 0.4847728108 13.1913388155 E A'' (2) + 67 207 0.5212241045 14.1832289458 E A'' (2) + 68 45 0.5212241045 14.1832289458 E A' (1) + 69 46 0.5261539628 14.3173772078 A1 A' (1) + 70 208 0.5275725523 14.3559789922 A2 A'' (2) + 71 47 0.5626887771 15.3115400472 E A' (1) + 72 209 0.5626887771 15.3115400480 E A'' (2) + 73 48 0.5707978982 15.5322004506 A1 A' (1) + 74 49 0.6380016782 17.3609082748 E A' (1) + 75 210 0.6380016792 17.3609083020 E A'' (2) + 76 50 0.6610333832 17.9876328307 A1 A' (1) + 77 51 0.6968694272 18.9627811622 E A' (1) + 78 211 0.6968694272 18.9627811633 E A'' (2) + 79 52 0.7212440781 19.6260491333 A1 A' (1) + 80 53 0.7268359198 19.7782108818 A1 A' (1) + 81 54 0.7617491815 20.7282490314 A1 A' (1) + 82 212 0.7727047887 21.0263662610 E A'' (2) + 83 55 0.7727047887 21.0263662615 E A' (1) + 84 213 0.8046238144 21.8949271075 E A'' (2) + 85 56 0.8046238144 21.8949271077 E A' (1) + 86 214 0.8206530688 22.3311052947 A2 A'' (2) + 87 215 0.8592280573 23.3807840949 E A'' (2) + 88 57 0.8592280573 23.3807840950 E A' (1) + 89 58 0.8661280486 23.5685424029 A1 A' (1) + 90 59 0.8814810219 23.9863180461 E A' (1) + 91 216 0.8814810219 23.9863180462 E A'' (2) + 92 217 0.8995636600 24.4783716459 A2 A'' (2) + 93 60 0.9199417102 25.0328865826 A1 A' (1) + 94 61 0.9502978523 25.8589192041 E A' (1) + 95 218 0.9502978524 25.8589192052 E A'' (2) + 96 62 0.9688231445 26.3630180318 E A' (1) + 97 219 0.9688231446 26.3630180334 E A'' (2) + 98 63 1.0371609022 28.2225829566 E A' (1) + 99 220 1.0371609024 28.2225829614 E A'' (2) + 100 64 1.0404785602 28.3128610200 A1 A' (1) + 101 65 1.1000994342 29.9352274826 E A' (1) + 102 221 1.1000994352 29.9352275104 E A'' (2) + 103 66 1.1062565489 30.1027710909 E A' (1) + 104 222 1.1062565492 30.1027710997 E A'' (2) + 105 67 1.1428653242 31.0989465124 A1 A' (1) + 106 223 1.1567370053 31.4764141432 A2 A'' (2) + 107 68 1.2347882833 33.6002973953 A1 A' (1) + 108 69 1.2359592812 33.6321618689 E A' (1) + 109 224 1.2359592829 33.6321619147 E A'' (2) + 110 70 1.3304459519 36.2032748901 A1 A' (1) + 111 71 1.3622372669 37.0683605508 E A' (1) + 112 225 1.3622372669 37.0683605515 E A'' (2) + 113 72 1.4100494729 38.3693968210 A1 A' (1) + 114 226 1.4629403929 39.8086319224 E A'' (2) + 115 73 1.4629403929 39.8086319227 E A' (1) + 116 74 1.4677881348 39.9405456858 A1 A' (1) + 117 75 1.4788013919 40.2402316462 E A' (1) + 118 227 1.4788013919 40.2402316464 E A'' (2) + 119 76 1.4954684234 40.6937646309 A1 A' (1) + 120 77 1.6412915109 44.6618125750 E A' (1) + 121 228 1.6412915109 44.6618125755 E A'' (2) + 122 78 1.7667491906 48.0756895964 A1 A' (1) + 123 229 1.7768955415 48.3517858417 A2 A'' (2) + 124 230 1.7900473616 48.7096650613 E A'' (2) + 125 79 1.7900473616 48.7096650614 E A' (1) + 126 80 1.8402574702 50.0759515753 E A' (1) + 127 231 1.8402574702 50.0759515772 E A'' (2) + 128 232 1.8698954332 50.8824415515 E A'' (2) + 129 81 1.8698954332 50.8824415516 E A' (1) + 130 82 1.9003011233 51.7098224429 A1 A' (1) + 131 83 1.9183153768 52.2000152003 E A' (1) + 132 233 1.9183153769 52.2000152025 E A'' (2) + 133 234 2.1807214189 59.3404466185 A2 A'' (2) + 134 84 2.2003058508 59.8733661047 E A' (1) + 135 235 2.2003058509 59.8733661068 E A'' (2) + 136 85 2.2287950323 60.6485961427 A1 A' (1) + 137 236 2.2409887760 60.9804047787 E A'' (2) + 138 86 2.2409887760 60.9804047793 E A' (1) + 139 87 2.2593905684 61.4811430064 A1 A' (1) + 140 88 2.3019309189 62.6387247932 E A' (1) + 141 237 2.3019309189 62.6387247933 E A'' (2) + 142 89 2.3375798432 63.6087813414 A1 A' (1) + 143 238 2.3460101079 63.8381805072 E A'' (2) + 144 90 2.3460101079 63.8381805072 E A' (1) + 145 239 2.3888937947 65.0051049500 A2 A'' (2) + 146 91 2.4237693302 65.9541165162 E A' (1) + 147 240 2.4237693303 65.9541165192 E A'' (2) + 148 92 2.4252339064 65.9939696606 A1 A' (1) + 149 241 2.4744360416 67.3328278255 E A'' (2) + 150 93 2.4744360416 67.3328278259 E A' (1) + 151 94 2.4802147732 67.4900751080 A1 A' (1) + 152 95 2.5131930421 68.3874594257 E A' (1) + 153 242 2.5131930421 68.3874594269 E A'' (2) + 154 96 2.5556750459 69.5434535210 A1 A' (1) + 155 97 2.5755060278 70.0830819705 E A' (1) + 156 243 2.5755060279 70.0830819732 E A'' (2) + 157 98 2.7234858782 74.1098184165 E A' (1) + 158 244 2.7234858783 74.1098184179 E A'' (2) + 159 99 2.7383207130 74.5134947939 A1 A' (1) + 160 245 2.7619120511 75.1554477398 A2 A'' (2) + 161 100 2.7763671511 75.5487910088 E A' (1) + 162 246 2.7763671512 75.5487910101 E A'' (2) + 163 101 2.8180120931 76.6820074925 A1 A' (1) + 164 247 2.8697025842 78.0885772615 A2 A'' (2) + 165 102 2.8964857510 78.8173842839 E A' (1) + 166 248 2.8964857511 78.8173842848 E A'' (2) + 167 249 2.9199674410 79.4563535522 A2 A'' (2) + 168 103 2.9273461527 79.6571385067 A1 A' (1) + 169 104 2.9299781751 79.7287594749 E A' (1) + 170 250 2.9299781751 79.7287594756 E A'' (2) + 171 105 2.9422722674 80.0632987359 A1 A' (1) + 172 251 2.9730134181 80.8998079744 E A'' (2) + 173 106 2.9730134181 80.8998079746 E A' (1) + 174 107 3.0713642858 83.5760711408 A1 A' (1) + 175 252 3.1044182847 84.4755161799 A2 A'' (2) + 176 253 3.1076021398 84.5621532797 E A'' (2) + 177 108 3.1076021398 84.5621532802 E A' (1) + 178 109 3.1566347699 85.8963989785 E A' (1) + 179 254 3.1566347699 85.8963989786 E A'' (2) + 180 110 3.1901609978 86.8086940188 E A' (1) + 181 255 3.1901609979 86.8086940207 E A'' (2) + 182 111 3.2160249063 87.5124867499 A1 A' (1) + 183 256 3.2477132085 88.3747692900 A2 A'' (2) + 184 112 3.2616222179 88.7532526784 A1 A' (1) + 185 113 3.2856315507 89.4065798375 E A' (1) + 186 257 3.2856315508 89.4065798389 E A'' (2) + 187 114 3.3393033293 90.8670631834 E A' (1) + 188 258 3.3393033293 90.8670631838 E A'' (2) + 189 115 3.3641784990 91.5439509622 E A' (1) + 190 259 3.3641784990 91.5439509632 E A'' (2) + 191 116 3.3691384277 91.6789174850 E A' (1) + 192 260 3.3691384280 91.6789174926 E A'' (2) + 193 117 3.3927673929 92.3218943146 A1 A' (1) + 194 261 3.4350879480 93.4734951650 A2 A'' (2) + 195 262 3.4397335074 93.5999072634 E A'' (2) + 196 118 3.4397335074 93.5999072638 E A' (1) + 197 119 3.4671394985 94.3456621951 A1 A' (1) + 198 120 3.5180831797 95.7319102351 E A' (1) + 199 263 3.5180831797 95.7319102359 E A'' (2) + 200 121 3.6427339888 99.1238311935 A1 A' (1) + 201 122 3.7295350379 101.4858078209 E A' (1) + 202 264 3.7295350391 101.4858078533 E A'' (2) + 203 123 3.8244634417 104.0689410117 A1 A' (1) + 204 124 3.8343088397 104.3368479105 E A' (1) + 205 265 3.8343088397 104.3368479106 E A'' (2) + 206 125 3.8417541800 104.5394459197 A1 A' (1) + 207 126 3.9260240092 106.8325445524 E A' (1) + 208 266 3.9260240093 106.8325445550 E A'' (2) + 209 127 3.9532272990 107.5727837007 E A' (1) + 210 267 3.9532272991 107.5727837020 E A'' (2) + 211 268 4.0089949224 109.0902978827 A2 A'' (2) + 212 128 4.0185758056 109.3510069677 A1 A' (1) + 213 269 4.0782633105 110.9751865480 E A'' (2) + 214 129 4.0782633105 110.9751865483 E A' (1) + 215 130 4.1131348982 111.9240906921 A1 A' (1) + 216 270 4.6176348730 125.6522329296 E A'' (2) + 217 131 4.6176348730 125.6522329303 E A' (1) + 218 132 4.6297703581 125.9824562695 A1 A' (1) + 219 133 4.6387899054 126.2278906266 E A' (1) + 220 271 4.6387899054 126.2278906273 E A'' (2) + 221 134 4.6656954941 126.9600289164 E A' (1) + 222 272 4.6656954941 126.9600289178 E A'' (2) + 223 273 4.6805466331 127.3641489551 A2 A'' (2) + 224 135 4.7117170779 128.2123398794 A1 A' (1) + 225 136 4.8815984889 132.8350480871 E A' (1) + 226 274 4.8815984893 132.8350480977 E A'' (2) + 227 137 4.8970058364 133.2543033271 A1 A' (1) + 228 138 4.9796753048 135.5038539265 A1 A' (1) + 229 275 5.0048006716 136.1875499146 E A'' (2) + 230 139 5.0048006716 136.1875499153 E A' (1) + 231 140 5.2163707715 141.9446650185 A1 A' (1) + 232 141 5.4682657557 148.7990760109 E A' (1) + 233 276 5.4682657557 148.7990760126 E A'' (2) + 234 277 5.5225591977 150.2764756771 A2 A'' (2) + 235 142 5.5240319015 150.3165499862 A1 A' (1) + 236 278 5.5248634246 150.3391768801 A2 A'' (2) + 237 143 5.5250413423 150.3440182656 E A' (1) + 238 279 5.5250413423 150.3440182658 E A'' (2) + 239 144 5.5260760063 150.3721729052 A1 A' (1) + 240 280 5.5261291299 150.3736184715 E A'' (2) + 241 145 5.5261291299 150.3736184717 E A' (1) + 242 146 5.8579032569 159.4016514426 E A' (1) + 243 281 5.8579032569 159.4016514427 E A'' (2) + 244 282 5.9121499650 160.8777794156 A2 A'' (2) + 245 147 5.9159051939 160.9799643891 A1 A' (1) + 246 283 5.9315549879 161.4058169329 E A'' (2) + 247 148 5.9315549879 161.4058169341 E A' (1) + 248 149 5.9444383475 161.7563909704 E A' (1) + 249 284 5.9444383475 161.7563909720 E A'' (2) + 250 150 6.0510248619 164.6567574805 A1 A' (1) + 251 151 6.0845536438 165.5691220193 E A' (1) + 252 285 6.0845536439 165.5691220210 E A'' (2) + 253 286 6.7531084613 183.7614234815 A2 A'' (2) + 254 287 6.7536117906 183.7751197684 E A'' (2) + 255 152 6.7536117906 183.7751197691 E A' (1) + 256 153 6.7604213809 183.9604181417 E A' (1) + 257 288 6.7604213810 183.9604181434 E A'' (2) + 258 154 6.7668585643 184.1355828062 A1 A' (1) + 259 289 6.7693699029 184.2039198056 E A'' (2) + 260 155 6.7693699030 184.2039198065 E A' (1) + 261 290 6.7866985074 184.6754551053 E A'' (2) + 262 156 6.7866985074 184.6754551059 E A' (1) + 263 157 6.8097252878 185.3020456552 A1 A' (1) + 264 291 6.8335600883 185.9506235495 A2 A'' (2) + 265 158 6.8538025812 186.5014497849 E A' (1) + 266 292 6.8538025813 186.5014497866 E A'' (2) + 267 293 6.9206271286 188.3198381646 E A'' (2) + 268 159 6.9206271286 188.3198381654 E A' (1) + 269 160 6.9806503412 189.9531528148 A1 A' (1) + 270 161 7.0031302043 190.5648609886 A1 A' (1) + 271 294 7.0185366757 190.9840923901 E A'' (2) + 272 162 7.0185366758 190.9840923910 E A' (1) + 273 295 7.2651511274 197.6948127866 E A'' (2) + 274 163 7.2651511274 197.6948127875 E A' (1) + 275 164 7.2693420516 197.8088536311 A1 A' (1) + 276 165 7.2836866690 198.1991905156 E A' (1) + 277 296 7.2836866691 198.1991905173 E A'' (2) + 278 297 7.2919802419 198.4248701071 A2 A'' (2) + 279 166 7.2936236991 198.4695908522 E A' (1) + 280 298 7.2936236991 198.4695908522 E A'' (2) + 281 299 7.4921530919 203.8718502756 E A'' (2) + 282 167 7.4921530920 203.8718502772 E A' (1) + 283 168 7.4929280951 203.8929391854 A1 A' (1) + 284 169 7.5027396767 204.1599258936 A1 A' (1) + 285 300 7.9483392628 216.2853070723 E A'' (2) + 286 170 7.9483392628 216.2853070731 E A' (1) + 287 171 7.9679443327 216.8187881461 A1 A' (1) + 288 172 8.1169266039 220.8728018477 A1 A' (1) + 289 301 8.9773773535 244.2868570912 A2 A'' (2) + 290 173 9.0314262490 245.7576023114 A1 A' (1) + 291 302 9.0362044948 245.8876249891 E A'' (2) + 292 174 9.0362044948 245.8876249894 E A' (1) + 293 175 9.0700749214 246.8092861519 E A' (1) + 294 303 9.0700749214 246.8092861520 E A'' (2) + 295 176 9.1336670089 248.5397148268 A1 A' (1) + 296 177 9.2036558676 250.4442084958 E A' (1) + 297 304 9.2036558677 250.4442084969 E A'' (2) + 298 178 9.5985124940 261.1888035444 E A' (1) + 299 305 9.5985124940 261.1888035450 E A'' (2) + 300 306 9.8128778975 267.0219827262 A2 A'' (2) + 301 179 9.9140055901 269.7738071411 E A' (1) + 302 307 9.9140055901 269.7738071426 E A'' (2) + 303 180 10.0479296567 273.4180662648 A1 A' (1) + 304 181 10.1686754601 276.7037266153 A1 A' (1) + 305 308 14.8112285532 403.0340187873 E A'' (2) + 306 182 14.8112285533 403.0340187884 E A' (1) + 307 183 14.8692981916 404.6141739793 A1 A' (1) + 308 184 14.9497515598 406.8034214274 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 22.58/ 8.84 seconds. +--executable xvscf finished with status 0 in 8.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 149207061 AO integrals were read. + 174877324 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111955291 AO integrals were read. + 131902559 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 217126311 AO integrals were read. + 260289096 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3338449 1 155 5.5240319 1 + 2 -31.9090345 1 156 5.5250413 1 + 3 -27.3942694 1 157 5.5260760 1 + 4 -27.3844504 1 158 5.5261291 1 + 5 -20.6606499 1 159 5.8579033 1 + 6 -20.6582835 1 160 5.9159052 1 + 7 -20.6582834 1 161 5.9315550 1 + 8 -11.3813035 1 162 5.9444383 1 + 9 -11.3804126 1 163 6.0510249 1 + 10 -11.3804110 1 164 6.0845536 1 + 11 -4.1108068 1 165 6.7536118 1 + 12 -2.6994661 1 166 6.7604214 1 + 13 -2.6886939 1 167 6.7668586 1 + 14 -1.5113405 1 168 6.7693699 1 + 15 -1.5105528 1 169 6.7866985 1 + 16 -1.5101131 1 170 6.8097253 1 + 17 -0.8353959 1 171 6.8538026 1 + 18 -0.8053471 1 172 6.9206271 1 + 19 -0.8016451 1 173 6.9806503 1 + 20 -0.7053905 1 174 7.0031302 1 + 21 -0.6608376 1 175 7.0185367 1 + 22 -0.6486119 1 176 7.2651511 1 + 23 -0.6419877 1 177 7.2693421 1 + 24 -0.6356243 1 178 7.2836867 1 + 25 -0.6187308 1 179 7.2936237 1 + 26 -0.5974611 1 180 7.4921531 1 + 27 -0.4848925 1 181 7.4929281 1 + 28 -0.3298552 1 182 7.5027397 1 + 29 -27.3844504 2 183 7.9483393 1 + 30 -20.6582834 2 184 7.9679443 1 + 31 -11.3804110 2 185 8.1169266 1 + 32 -2.6886939 2 186 9.0314262 1 + 33 -1.5105528 2 187 9.0362045 1 + 34 -0.8053471 2 188 9.0700749 1 + 35 -0.6608376 2 189 9.1336670 1 + 36 -0.6486119 2 190 9.2036559 1 + 37 -0.6402345 2 191 9.5985125 1 + 38 -0.6356243 2 192 9.9140056 1 + 39 -0.6187308 2 193 10.0479297 1 + 40 -0.4848925 2 194 10.1686755 1 + 41 -0.3298552 2 195 14.8112286 1 + 42 0.0261507 1 196 14.8692982 1 + 43 0.0760768 1 197 14.9497516 1 + 44 0.1035833 1 198 0.1035833 2 + 45 0.1165766 1 199 0.1165766 2 + 46 0.1276659 1 200 0.1432539 2 + 47 0.1554274 1 201 0.1554274 2 + 48 0.1954107 1 202 0.1954107 2 + 49 0.2466180 1 203 0.3346237 2 + 50 0.2814750 1 204 0.3749610 2 + 51 0.3346237 1 205 0.4481956 2 + 52 0.3569008 1 206 0.4847728 2 + 53 0.3747771 1 207 0.5212241 2 + 54 0.3749610 1 208 0.5275726 2 + 55 0.4372879 1 209 0.5626888 2 + 56 0.4481956 1 210 0.6380017 2 + 57 0.4847728 1 211 0.6968694 2 + 58 0.5212241 1 212 0.7727048 2 + 59 0.5261540 1 213 0.8046238 2 + 60 0.5626888 1 214 0.8206531 2 + 61 0.5707979 1 215 0.8592281 2 + 62 0.6380017 1 216 0.8814810 2 + 63 0.6610334 1 217 0.8995637 2 + 64 0.6968694 1 218 0.9502979 2 + 65 0.7212441 1 219 0.9688231 2 + 66 0.7268359 1 220 1.0371609 2 + 67 0.7617492 1 221 1.1000994 2 + 68 0.7727048 1 222 1.1062565 2 + 69 0.8046238 1 223 1.1567370 2 + 70 0.8592281 1 224 1.2359593 2 + 71 0.8661280 1 225 1.3622373 2 + 72 0.8814810 1 226 1.4629404 2 + 73 0.9199417 1 227 1.4788014 2 + 74 0.9502979 1 228 1.6412915 2 + 75 0.9688231 1 229 1.7768955 2 + 76 1.0371609 1 230 1.7900474 2 + 77 1.0404786 1 231 1.8402575 2 + 78 1.1000994 1 232 1.8698954 2 + 79 1.1062565 1 233 1.9183154 2 + 80 1.1428653 1 234 2.1807214 2 + 81 1.2347883 1 235 2.2003059 2 + 82 1.2359593 1 236 2.2409888 2 + 83 1.3304460 1 237 2.3019309 2 + 84 1.3622373 1 238 2.3460101 2 + 85 1.4100495 1 239 2.3888938 2 + 86 1.4629404 1 240 2.4237693 2 + 87 1.4677881 1 241 2.4744360 2 + 88 1.4788014 1 242 2.5131930 2 + 89 1.4954684 1 243 2.5755060 2 + 90 1.6412915 1 244 2.7234859 2 + 91 1.7667492 1 245 2.7619121 2 + 92 1.7900474 1 246 2.7763672 2 + 93 1.8402575 1 247 2.8697026 2 + 94 1.8698954 1 248 2.8964858 2 + 95 1.9003011 1 249 2.9199674 2 + 96 1.9183154 1 250 2.9299782 2 + 97 2.2003059 1 251 2.9730134 2 + 98 2.2287950 1 252 3.1044183 2 + 99 2.2409888 1 253 3.1076021 2 + 100 2.2593906 1 254 3.1566348 2 + 101 2.3019309 1 255 3.1901610 2 + 102 2.3375798 1 256 3.2477132 2 + 103 2.3460101 1 257 3.2856316 2 + 104 2.4237693 1 258 3.3393033 2 + 105 2.4252339 1 259 3.3641785 2 + 106 2.4744360 1 260 3.3691384 2 + 107 2.4802148 1 261 3.4350879 2 + 108 2.5131930 1 262 3.4397335 2 + 109 2.5556750 1 263 3.5180832 2 + 110 2.5755060 1 264 3.7295350 2 + 111 2.7234859 1 265 3.8343088 2 + 112 2.7383207 1 266 3.9260240 2 + 113 2.7763672 1 267 3.9532273 2 + 114 2.8180121 1 268 4.0089949 2 + 115 2.8964858 1 269 4.0782633 2 + 116 2.9273462 1 270 4.6176349 2 + 117 2.9299782 1 271 4.6387899 2 + 118 2.9422723 1 272 4.6656955 2 + 119 2.9730134 1 273 4.6805466 2 + 120 3.0713643 1 274 4.8815985 2 + 121 3.1076021 1 275 5.0048007 2 + 122 3.1566348 1 276 5.4682658 2 + 123 3.1901610 1 277 5.5225592 2 + 124 3.2160249 1 278 5.5248634 2 + 125 3.2616222 1 279 5.5250413 2 + 126 3.2856316 1 280 5.5261291 2 + 127 3.3393033 1 281 5.8579033 2 + 128 3.3641785 1 282 5.9121500 2 + 129 3.3691384 1 283 5.9315550 2 + 130 3.3927674 1 284 5.9444383 2 + 131 3.4397335 1 285 6.0845536 2 + 132 3.4671395 1 286 6.7531085 2 + 133 3.5180832 1 287 6.7536118 2 + 134 3.6427340 1 288 6.7604214 2 + 135 3.7295350 1 289 6.7693699 2 + 136 3.8244634 1 290 6.7866985 2 + 137 3.8343088 1 291 6.8335601 2 + 138 3.8417542 1 292 6.8538026 2 + 139 3.9260240 1 293 6.9206271 2 + 140 3.9532273 1 294 7.0185367 2 + 141 4.0185758 1 295 7.2651511 2 + 142 4.0782633 1 296 7.2836867 2 + 143 4.1131349 1 297 7.2919802 2 + 144 4.6176349 1 298 7.2936237 2 + 145 4.6297704 1 299 7.4921531 2 + 146 4.6387899 1 300 7.9483393 2 + 147 4.6656955 1 301 8.9773774 2 + 148 4.7117171 1 302 9.0362045 2 + 149 4.8815985 1 303 9.0700749 2 + 150 4.8970058 1 304 9.2036559 2 + 151 4.9796753 1 305 9.5985125 2 + 152 5.0048007 1 306 9.8128779 2 + 153 5.2163708 1 307 9.9140056 2 + 154 5.4682658 1 308 14.8112286 2 +------------------------------------------------------------------------ + -261.33384491408833 -31.909034549752977 -27.394269354227010 -27.384450395674644 -20.660649875774855 -20.658283465284889 -20.658283375418442 -11.381303481458621 -11.380412558244183 -11.380411041327539 -4.1108067613855486 -2.6994661070347554 -2.6886939118568733 -1.5113404937803947 -1.5105528007216131 -1.5101130958462288 -0.83539591584470330 -0.80534710881310156 -0.80164507136174790 -0.70539048543468463 -0.66083761042832512 -0.64861191509513350 -0.64198767183599637 -0.63562429395514985 -0.61873078533062886 -0.59746113826780578 -0.48489247079746367 -0.32985519776543443 -27.384450395664949 -20.658283375491941 -11.380411041395607 -2.6886939118529809 -1.5105528007875471 -0.80534710887151817 -0.66083761045608957 -0.64861191504532101 -0.64023447044426318 -0.63562429400091591 -0.61873078534558346 -0.48489247074809289 -0.32985519743545055 2.6150708554864191E-002 7.6076842644313358E-002 0.10358333376510788 0.11657656014379664 0.12766585064142127 0.15542740224803742 0.19541072476330698 0.24661801526187774 0.28147496803690319 0.33462374598878541 0.35690080290451132 0.37477711228812788 0.37496095283261688 0.43728788732812340 0.44819557900391815 0.48477281069054357 0.52122410453420931 0.52615396275093773 0.56268877705211162 0.57079789815521487 0.63800167818020292 0.66103338320838334 0.69686942716146105 0.72124407806729052 0.72683591977155970 0.76174918146347226 0.77270478874281256 0.80462381444701869 0.85922805729300622 0.86612804856066161 0.88148102187460897 0.91994171022715554 0.95029785233526809 0.96882314449955764 1.0371609021766572 1.0404785601603113 1.1000994342156176 1.1062565489008349 1.1428653242380487 1.2347882833209034 1.2359592812497151 1.3304459518988860 1.3622372668791325 1.4100494729341140 1.4629403929040918 1.4677881347904400 1.4788013918538288 1.4954684233700160 1.6412915109269530 1.7667491905769017 1.7900473616288746 1.8402574701637862 1.8698954332321951 1.9003011233492135 1.9183153768043162 2.2003058508489772 2.2287950322548959 2.2409887760180336 2.2593905683750082 2.3019309188512187 2.3375798431993045 2.3460101079329405 2.4237693301619196 2.4252339063580073 2.4744360415692652 2.4802147732026461 2.5131930420588797 2.5556750459448447 2.5755060277650257 2.7234858782107785 2.7383207130100788 2.7763671511386470 2.8180120931484596 2.8964857510280990 2.9273461527380769 2.9299781750503291 2.9422722674186166 2.9730134181486285 3.0713642857553820 3.1076021397789146 3.1566347699343096 3.1901609977974470 3.2160249063211706 3.2616222179441272 3.2856315507083105 3.3393033293325902 3.3641784989965315 3.3691384277450251 3.3927673928756614 3.4397335074055357 3.4671394985047579 3.5180831796718888 3.6427339888005319 3.7295350379303196 3.8244634417098666 3.8343088396787457 3.8417541799695534 3.9260240092155723 3.9532272990113451 4.0185758055843079 4.0782633105036892 4.1131348982456188 4.6176348729973746 4.6297703581464154 4.6387899053518824 4.6656954940557664 4.7117170779111248 4.8815984889289874 4.8970058364292104 4.9796753048015132 5.0048006715932036 5.2163707714521701 5.4682657556795791 5.5240319015249391 5.5250413422799554 5.5260760063088794 5.5261291299018982 5.8579032568642946 5.9159051938940346 5.9315549879052885 5.9444383474597107 6.0510248619134295 6.0845536437985679 6.7536117906131787 6.7604213809172817 6.7668585642786843 6.7693699029823895 6.7866985074319564 6.8097252878088010 6.8538025811995844 6.9206271286215078 6.9806503411671059 7.0031302042720895 7.0185366757574172 7.2651511274323228 7.2693420515743945 7.2836866689998132 7.2936236991226631 7.4921530919726527 7.4929280951381489 7.5027396767186882 7.9483392627903555 7.9679443326672290 8.1169266038759371 9.0314262490368691 9.0362044948229254 9.0700749213623375 9.1336670088891090 9.2036558676311220 9.5985124940172089 9.9140055900672941 10.047929656705094 10.168675460112977 14.811228553283662 14.869298191554668 14.949751559759013 0.10358333379201781 0.11657656014309609 0.14325393698431205 0.15542740242515102 0.19541072472975304 0.33462374616316704 0.37496095284331765 0.44819557917155667 0.48477281075906981 0.52122410453395640 0.52757255230963285 0.56268877707843901 0.63800167917806727 0.69686942720032985 0.77270478872291581 0.80462381444112063 0.82065306884450573 0.85922805728760832 0.88148102188140109 0.89956366003415433 0.95029785237766928 0.96882314455897067 1.0371609023514641 1.1000994352384055 1.1062565492255840 1.1567370052645840 1.2359592829337902 1.3622372669026703 1.4629403928955056 1.4788013918625107 1.6412915109459096 1.7768955415085477 1.7900473616251271 1.8402574702311911 1.8698954332306739 1.9183153768836507 2.1807214189065269 2.2003058509253579 2.2409887759951350 2.3019309188567445 2.3460101079307458 2.3888937947214695 2.4237693302704550 2.4744360415537683 2.5131930421029387 2.5755060278623216 2.7234858782626556 2.7619120511076325 2.7763671511868240 2.8697025841580492 2.8964857510623689 2.9199674409860865 2.9299781750738512 2.9730134181434646 3.1044182847357358 3.1076021397621756 3.1566347699414532 3.1901609978692043 3.2477132085092131 3.2856315507615435 3.3393033293473633 3.3641784990309427 3.3691384280233523 3.4350879479737806 3.4397335073909066 3.5180831796979661 3.7295350391218580 3.8343088396820324 3.9260240093138932 3.9532272990592112 4.0089949224232706 4.0782633104934298 4.6176348729709140 4.6387899053799062 4.6656954941088564 4.6805466331077250 4.8815984893168798 5.0048006715677911 5.4682657557409948 5.5225591976753856 5.5248634246234438 5.5250413422874969 5.5261291298943913 5.8579032568652201 5.9121499649889131 5.9315549878610518 5.9444383475190508 6.0845536438620913 6.7531084612744845 6.7536117905860245 6.7604213809792615 6.7693699029490668 6.7866985074068582 6.8335600882922893 6.8538025812598979 6.9206271285936820 7.0185366757235474 7.2651511274005731 7.2836866690617219 7.2919802418846427 7.2936236991232475 7.4921530919139592 7.9483392627629552 8.9773773534504588 9.0362044948098230 9.0700749213656486 9.2036558676719782 9.5985124940379674 9.8128778974985167 9.9140055901227413 14.811228553242756 + @CHECKOUT-I, Total execution time (CPU/WALL): 2718.64/ 741.28 seconds. +--executable xvtran finished with status 0 in 741.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320361746 + PPPH 196213322 + PPHH 30074555 + PHPH 15476458 + PHHH 4753108 + HHHH 189790 + + TOTAL 567068979 + @CHECKOUT-I, Total execution time (CPU/WALL): 78.62/ 74.60 seconds. +--executable xintprc finished with status 0 in 75.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.71/ 13.77 seconds. +--executable xfillfc finished with status 0 in 13.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00121 2.00121 2.00075 2.00010 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98059 1.98047 1.98047 1.98032 1.96166 1.96166 1.96166 + 1.96042 1.94991 1.93907 1.93907 1.93855 1.93855 1.93677 1.93534 + 1.93534 1.93190 1.93068 1.93068 1.91399 1.90534 1.90534 1.87359 + 1.87359 0.12025 0.12025 0.10104 0.10104 0.08215 0.07676 0.06934 + 0.06587 0.06587 0.02701 0.02560 0.02560 0.02360 0.02360 0.02348 + 0.02118 0.01799 0.01799 0.01332 0.01284 0.01284 0.01243 0.01224 + 0.01026 0.01017 0.01017 0.00917 0.00911 0.00911 0.00897 0.00897 + 0.00863 0.00863 0.00860 0.00860 0.00845 0.00801 0.00800 0.00793 + 0.00793 0.00745 0.00709 0.00707 0.00707 0.00699 0.00699 0.00658 + 0.00658 0.00593 0.00593 0.00553 0.00553 0.00545 0.00491 0.00440 + 0.00440 0.00425 0.00392 0.00392 0.00337 0.00337 0.00327 0.00307 + 0.00307 0.00303 0.00293 0.00272 0.00272 0.00256 0.00243 0.00243 + 0.00226 0.00226 0.00224 0.00210 0.00210 0.00184 0.00175 0.00160 + 0.00160 0.00156 0.00156 0.00155 0.00142 0.00142 0.00139 0.00137 + 0.00126 0.00126 0.00119 0.00114 0.00110 0.00110 0.00105 0.00099 + 0.00099 0.00092 0.00092 0.00087 0.00087 0.00079 0.00075 0.00073 + 0.00073 0.00070 0.00070 0.00070 0.00066 0.00064 0.00064 0.00064 + 0.00062 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 0.00049 + 0.00048 0.00048 0.00047 0.00047 0.00045 0.00044 0.00044 0.00042 + 0.00042 0.00042 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00030 0.00029 + 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00022 0.00022 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00016 0.00016 0.00016 0.00016 + 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00012 0.00012 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2434.74/ 447.37 seconds. +--executable xdens finished with status 0 in 448.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 169.92/ 153.58 seconds. +--executable xanti finished with status 0 in 154.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2655.05/ 89.16 seconds. +--executable xbcktrn finished with status 0 in 89.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3791575880 + FE#1 y 0.0000000001 + C #2 x 1.2683478315 + C #2 y -0.0000000000 + C #3 x -0.1379657012 + C #3 y 1.3877552384 + C #3 z -2.4036625813 + C #4 x -0.0689828506 + C #4 y -1.3877552383 + O #5 x -1.6293618809 + O #5 y -0.0000000000 + O #6 x 0.1258700089 + O #6 y -1.6543056336 + O #6 z 2.8653414085 + O #7 x 0.0629350044 + O #7 y 1.6543056335 + + + FE#1 0.3791575880 0.0000000001 0.0000000000 + C #2 1.2683478315 -0.0000000000 0.0000000000 + C #3 1 -0.0689828506 0.6938776192 -1.2018312907 + C #3 2 -0.0689828506 0.6938776192 1.2018312907 + C #4 -0.0689828506 -1.3877552383 0.0000000000 + O #5 -1.6293618809 -0.0000000000 0.0000000000 + O #6 1 0.0629350044 -0.8271528168 1.4326707042 + O #6 2 0.0629350044 -0.8271528168 -1.4326707042 + O #7 0.0629350044 1.6543056335 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -44.5731336862 + FE#1 y -0.0000000037 + C #2 x 8.6323669816 + C #2 y 0.0000000011 + C #3 x -5.3303668000 + C #3 y 6.1162661093 + C #3 z -10.5936836523 + C #4 x -2.6651833996 + C #4 y -6.1162661093 + O #5 x 56.1069390851 + O #5 y 0.0000000001 + O #6 x -8.1137481210 + O #6 y 53.3732181025 + O #6 z -92.4451255161 + O #7 x -4.0568740599 + O #7 y -53.3732181000 + + + FE#1 -44.5731336862 -0.0000000037 0.0000000000 + C #2 8.6323669816 0.0000000011 0.0000000000 + C #3 1 -2.6651834000 3.0581330546 -5.2968418262 + C #3 2 -2.6651834000 3.0581330546 5.2968418262 + C #4 -2.6651833996 -6.1162661093 0.0000000000 + O #5 56.1069390851 0.0000000001 0.0000000000 + O #6 1 -4.0568740605 26.6866090513 -46.2225627580 + O #6 2 -4.0568740605 26.6866090513 46.2225627580 + O #7 -4.0568740599 -53.3732181000 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2264664703 + FE#1 y -0.0000000001 + C #2 x 0.4883782397 + C #2 y -0.0000000000 + C #3 x -0.0500950962 + C #3 y 0.5076699178 + C #3 z -0.8793100909 + C #4 x -0.0250475481 + C #4 y -0.5076699176 + O #5 x -0.7171382000 + O #5 y -0.0000000000 + O #6 x 0.0516240894 + O #6 y -0.7160871555 + O #6 z 1.2402993359 + O #7 x 0.0258120447 + O #7 y 0.7160871554 + + + FE#1 0.2264664703 -0.0000000001 0.0000000000 + C #2 0.4883782397 -0.0000000000 0.0000000000 + C #3 1 -0.0250475481 0.2538349589 -0.4396550454 + C #3 2 -0.0250475481 0.2538349589 0.4396550454 + C #4 -0.0250475481 -0.5076699176 0.0000000000 + O #5 -0.7171382000 -0.0000000000 0.0000000000 + O #6 1 0.0258120447 -0.3580435777 0.6201496680 + O #6 2 0.0258120447 -0.3580435777 -0.6201496680 + O #7 0.0258120447 0.7160871554 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.84011676 -4.67711110 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 5.22 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 24.3169196972 + FE#1 y 0.0000000037 + C #2 x -1.8371935809 + C #2 y -0.0000000011 + C #3 x 1.8414389175 + C #3 y -1.0900505707 + C #3 z 1.8880229696 + C #4 x 0.9207194583 + C #4 y 1.0900505705 + O #5 x -31.7523048853 + O #5 y -0.0000000001 + O #6 x 4.3402802625 + O #6 y -30.0345061678 + O #6 z 52.0212906621 + O #7 x 2.1701401307 + O #7 y 30.0345061655 + + + FE#1 24.3169196972 0.0000000037 0.0000000000 + C #2 -1.8371935809 -0.0000000011 0.0000000000 + C #3 1 0.9207194587 -0.5450252854 0.9440114848 + C #3 2 0.9207194587 -0.5450252854 -0.9440114848 + C #4 0.9207194583 1.0900505705 0.0000000000 + O #5 -31.7523048853 -0.0000000001 0.0000000000 + O #6 1 2.1701401313 -15.0172530839 26.0106453310 + O #6 2 2.1701401313 -15.0172530839 -26.0106453310 + O #7 2.1701401307 30.0345061655 0.0000000000 + + + Evaluation of 2e integral derivatives required 3752.15 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0172119750 + FE#1 y 0.0000000000 + C #2 x 0.0201508810 + C #2 y -0.0000000000 + C #3 x 0.0106794439 + C #3 y 0.0254439185 + C #3 z -0.0440701596 + C #4 x 0.0053397219 + C #4 y -0.0254439185 + O #5 x -0.0126129565 + O #5 y 0.0000000000 + O #6 x -0.0042300769 + O #6 y -0.0186135827 + O #6 z 0.0322396709 + O #7 x -0.0021150384 + O #7 y 0.0186135827 + + + FE#1 -0.0172119750 0.0000000000 0.0000000000 + C #2 0.0201508810 -0.0000000000 0.0000000000 + C #3 1 0.0053397220 0.0127219593 -0.0220350798 + C #3 2 0.0053397220 0.0127219593 0.0220350798 + C #4 0.0053397219 -0.0254439185 0.0000000000 + O #5 -0.0126129565 0.0000000000 0.0000000000 + O #6 1 -0.0021150385 -0.0093067913 0.0161198355 + O #6 2 -0.0021150385 -0.0093067913 -0.0161198355 + O #7 -0.0021150384 0.0186135827 0.0000000000 + + + Molecular gradient norm 0.774E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.43225984 -1.09869512 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3757.35/ 511.81 seconds. +--executable xvdint finished with status 0 in 512.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.017211975033258 0.000000000013582 0.000000000000000 + 0.020150881013365 -0.000000000012215 0.000000000000000 + 0.005339721969661 0.012721959253956 -0.022035079813961 + 0.005339721969661 0.012721959253956 0.022035079813961 + 0.005339721948468 -0.025443918507772 0.000000000000000 + -0.012612956511436 0.000000000003441 0.000000000000000 + -0.002115038454079 -0.009306791343536 0.016119835467539 + -0.002115038454079 -0.009306791343536 -0.016119835467539 + -0.002115038447687 0.018613582682686 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .50720E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.347777368210365 0.020150881013297 + [rFeCE] 3.506894090357005 0.025346346048902 + [aCAxC] 1.588337141898041 -0.015216022537945 + [rFeCE] 3.506894090357005 0.025346346048902 + [aCAxC] 1.588337141898041 -0.015216022537945 + [dC ] 2.094395102393195 0.000000000000000 + [rFeCE] 3.506894090357005 0.025346346048902 + [aCAxC] 1.588337141898041 -0.015216022537945 + [dnC ] -2.094395102393195 -0.000000000015993 + [rFeOA] 5.512452723723920 -0.012612956511504 + [aCAxC] 1.588337141898041 -0.015216022537945 + [d0 ] 0.000000000000000 0.000000000007302 + [rFeOE] 5.661850858378457 -0.018557973827231 + [aCAxO] 1.594597972287937 0.014479795409843 + [d0 ] 0.000000000000000 0.000000000007302 + [rFeOE] 5.661850858378456 -0.018557973827231 + [aCAxO] 1.594597972287937 0.014479795409843 + [d0 ] -0.000000000000000 0.000000000007302 + [rFeOE] 5.661850858378456 -0.018557973827231 + [aCAxO] 1.594597972287937 0.014479795409843 + [d0 ] 0.000000000000000 0.000000000007302 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.108292 0.236661 -0.159387 -0.074478 -0.181553 + rFeCE 0.236661 1.516746 -0.350875 -0.158653 -0.391354 + aCAxC -0.159387 -0.350875 0.470110 0.132937 0.297911 + rFeOA -0.074478 -0.158653 0.132937 1.013666 0.075426 + rFeOE -0.181553 -0.391354 0.297911 0.075426 1.239300 + aCAxO 0.128893 0.285296 -0.169201 -0.121673 -0.259566 + + aCAxO + rFeCA 0.128893 + rFeCE 0.285296 + aCAxC -0.169201 + rFeOA -0.121673 + rFeOE -0.259566 + aCAxO 0.374369 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.015645 0.095833 0.273371 0.746947 0.509550 + rFeCE 0.037495 0.217889 0.513003 -0.219498 -0.415910 + aCAxC -0.473764 0.828073 0.070808 -0.000000 0.000000 + rFeOA -0.040946 -0.143188 0.583331 -0.508412 0.582742 + rFeOE -0.065965 -0.262392 0.557050 0.367977 -0.477272 + aCAxO -0.876282 -0.410223 -0.080642 0.000000 -0.000000 + + 6 + rFeCA 0.313477 + rFeCE 0.683217 + aCAxC -0.291253 + rFeOA -0.198682 + rFeOE -0.503287 + aCAxO 0.239468 + The eigenvalues of the Hessian matrix: + 0.24316 0.32577 0.94422 1.00000 1.00000 2.20933 + Gradients along Hessian eigenvectors: + -0.00296 -0.01375 -0.00141 -0.00000 -0.00000 0.06986 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.02954. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0201508810 -0.0027880863 1.7715674817 1.7687793954 + rFeCE 0.0253463460 -0.0034170981 1.8557684245 1.8523513264 + aCAxC -0.0152160225 1.1029517391 91.0050146746 92.1079664137 + rFeOA -0.0126129565 0.0003234048 2.9170643432 2.9173877481 + rFeOE -0.0185579738 0.0014871771 2.9961224310 2.9976096081 + aCAxO 0.0144797954 -1.1802986670 91.3637338322 90.1834351652 +-------------------------------------------------------------------------- + Minimum force: 0.012612957 / RMS force: 0.018226227 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0304000531 0.0395746696 0.0395746696 + Rotational constants (in MHz): + 911.3707925947 1186.4189150919 1186.4189150919 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.73123876 -0.00000000 0.00000000 + C 6 2.61126989 -0.00000000 0.00000000 + C 6 -0.85999412 1.74903396 -3.02941569 + C 6 -0.85999412 -3.49806793 -0.00000000 + C 6 -0.85999412 1.74903396 3.02941569 + O 8 4.78182511 -0.00000000 0.00000000 + O 8 -0.74937441 2.83231609 -4.90571537 + O 8 -0.74937441 -5.66463218 -0.00000000 + O 8 -0.74937441 2.83231609 4.90571537 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76878 0.00000 + C [ 3] 1.85235 2.60784 0.00000 + C [ 4] 1.85235 2.60784 3.20620 0.00000 + C [ 5] 1.85235 2.60784 3.20620 3.20620 0.00000 + O [ 6] 2.91739 1.14861 3.51282 3.51282 3.51282 + O [ 7] 2.99761 3.48543 1.14799 4.23844 4.23844 + O [ 8] 2.99761 3.48543 4.23844 1.14799 4.23844 + O [ 9] 2.99761 3.48543 4.23844 4.23844 1.14799 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.18961 0.00000 + O [ 8] 4.18961 5.19199 0.00000 + O [ 9] 4.18961 5.19199 5.19199 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0304000531 0.0395746696 0.0395746696 + Rotational constants (in MHz): + 911.3707925947 1186.4189150919 1186.4189150919 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.86/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.731238760130611 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 + 8.00000000 1 4 1 1 1 1 +O #7 -0.749374411651295 -5.664632184642207 -0.000000000000001 + 10 4 + 15330.000000000000 5.0799999999999999E-004 0.0000000000000000 + 2299.0000000000000 3.9290000000000002E-003 0.0000000000000000 + 522.39999999999998 2.0243000000000001E-002 0.0000000000000000 + 147.30000000000001 7.9181000000000001E-002 0.0000000000000000 + 47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 579.8196706658 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.17/ 0.17 SECONDS. + @TWOEL-I, 149263799 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 217192448 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 111997974 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 478454221. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4373.30/ 188.09 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4374.44/ 188.45 seconds. +--executable xvmol finished with status 0 in 188.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.22/ 0.10 seconds. +--executable xvmol2ja finished with status 0 in 0.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.277342736174433 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.344107500228347 0.9309512782D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.352171977505805 0.3970911668D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.353302950089983 0.3496074043D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.354049906517048 0.1510722369D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.354156895643882 0.7669534044D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.354187487453146 0.6275516104D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.354194487992118 0.3574638407D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.354195992286805 0.3939582116D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.354196102445258 0.3484235558D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.354196202940784 0.7346435144D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.354196213339947 0.1566166655D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.354196237771703 0.4411939819D-03 + current occupation vector + 28 13 + 28 13 + 13 -1713.354196238777149 0.2501580768D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.354196239093653 0.1133366440D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.354196239338762 0.1390847169D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.354196239430166 0.1911871769D-04 + current occupation vector + 28 13 + 28 13 + 17 -1713.354196239378325 0.1231118429D-04 + current occupation vector + 28 13 + 28 13 + 18 -1713.354196239426074 0.7745753144D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.354196239406519 0.2921573543D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.354196239421071 0.2718595361D-05 + current occupation vector + 28 13 + 28 13 + 21 -1713.354196239436078 0.3419239509D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.354196239402881 0.1460324590D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.354196239412886 0.5995491681D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.354196239466091 0.9688657077D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.354196239451539 0.2475917737D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.354196239456087 0.3687509609D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.354196239444263 0.2912824115D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000966 + E(SCF)= -1713.354196239458361 0.7512817257D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3371838975 -7111.3463077108 A1 A' (1) + 2 2 -31.9129519237 -868.3955702217 A1 A' (1) + 3 3 -27.3982935687 -745.5454708044 A1 A' (1) + 4 4 -27.3881819922 -745.2703208192 E A' (1) + 5 185 -27.3881819922 -745.2703208192 E A'' (2) + 6 5 -20.6620627228 -562.2433105841 A1 A' (1) + 7 6 -20.6589004909 -562.1572618813 A' (1) + 8 186 -20.6589003666 -562.1572584979 A'' (2) + 9 7 -20.6589003666 -562.1572584975 A' (1) + 10 8 -11.3840278044 -309.7751452207 A' (1) + 11 187 -11.3840260611 -309.7750977846 A'' (2) + 12 9 -11.3840260611 -309.7750977843 A' (1) + 13 10 -11.3838536477 -309.7704061763 A1 A' (1) + 14 11 -4.1146796994 -111.9661268691 A1 A' (1) + 15 12 -2.7031333882 -73.5559990065 A1 A' (1) + 16 13 -2.6924399547 -73.2650158902 E A' (1) + 17 188 -2.6924399547 -73.2650158902 E A'' (2) + 18 14 -1.5094996060 -41.0755725218 A1 A' (1) + 19 15 -1.5057516547 -40.9735855821 A1 A' (1) + 20 189 -1.5056552341 -40.9709618439 E A'' (2) + 21 16 -1.5056552341 -40.9709618436 E A' (1) + 22 17 -0.8359406522 -22.7471015868 A1 A' (1) + 23 190 -0.8055018727 -21.9188202870 E A'' (2) + 24 18 -0.8055018727 -21.9188202868 E A' (1) + 25 19 -0.8024214461 -21.8349976173 A1 A' (1) + 26 20 -0.7042844341 -19.1645537598 A1 A' (1) + 27 191 -0.6594575765 -17.9447529492 E A'' (2) + 28 21 -0.6594575765 -17.9447529491 E A' (1) + 29 22 -0.6463288382 -17.5875018184 E A' (1) + 30 192 -0.6463288382 -17.5875018182 E A'' (2) + 31 23 -0.6396662972 -17.4062048607 A1 A' (1) + 32 193 -0.6374869477 -17.3469017466 A2 A'' (2) + 33 194 -0.6326506988 -17.2153007227 E A'' (2) + 34 24 -0.6326506988 -17.2153007225 E A' (1) + 35 195 -0.6208634097 -16.8945522791 E A'' (2) + 36 25 -0.6208634097 -16.8945522790 E A' (1) + 37 26 -0.6021877448 -16.3863616020 A1 A' (1) + 38 27 -0.4876366466 -13.2692677502 E A' (1) + 39 196 -0.4876366466 -13.2692677500 E A'' (2) + 40 28 -0.3327405977 -9.0543319764 E A' (1) + 41 197 -0.3327405976 -9.0543319749 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0236806242 0.6443825438 A1 A' (1) + 43 30 0.0774957697 2.1087671016 A1 A' (1) + 44 31 0.1034146423 2.8140554795 E A' (1) + 45 198 0.1034146423 2.8140554796 E A'' (2) + 46 32 0.1131793698 3.0797672243 E A' (1) + 47 199 0.1131793698 3.0797672244 E A'' (2) + 48 33 0.1256389402 3.4188093715 A1 A' (1) + 49 200 0.1392935716 3.7903707832 A2 A'' (2) + 50 34 0.1507571983 4.1023119235 E A' (1) + 51 201 0.1507571983 4.1023119239 E A'' (2) + 52 202 0.1937992674 5.2735461675 E A'' (2) + 53 35 0.1937992674 5.2735461678 E A' (1) + 54 36 0.2483733013 6.7585811268 A1 A' (1) + 55 37 0.2823947154 7.6843508698 A1 A' (1) + 56 203 0.3335079571 9.0752128887 E A'' (2) + 57 38 0.3335079574 9.0752128968 E A' (1) + 58 39 0.3561495172 9.6913210591 A1 A' (1) + 59 40 0.3682182356 10.0197275840 A1 A' (1) + 60 204 0.3767342509 10.2514601401 E A'' (2) + 61 41 0.3767342509 10.2514601402 E A' (1) + 62 42 0.4373924177 11.9020527753 A1 A' (1) + 63 205 0.4394497944 11.9580368392 E A'' (2) + 64 43 0.4394497947 11.9580368479 E A' (1) + 65 206 0.4851898320 13.2026865409 E A'' (2) + 66 44 0.4851898320 13.2026865412 E A' (1) + 67 207 0.5181757595 14.1002792606 E A'' (2) + 68 45 0.5181757595 14.1002792607 E A' (1) + 69 46 0.5250852284 14.2882954664 A1 A' (1) + 70 208 0.5281859609 14.3726706874 A2 A'' (2) + 71 209 0.5626107229 15.3094160857 E A'' (2) + 72 47 0.5626107229 15.3094160859 E A' (1) + 73 48 0.5627623726 15.3135426839 A1 A' (1) + 74 210 0.6455852349 17.5672673440 E A'' (2) + 75 49 0.6455852361 17.5672673777 E A' (1) + 76 50 0.6674072588 18.1610748037 A1 A' (1) + 77 211 0.6954174692 18.9232713774 E A'' (2) + 78 51 0.6954174693 18.9232713798 E A' (1) + 79 52 0.7114342964 19.3591114026 A1 A' (1) + 80 53 0.7253805006 19.7386069135 A1 A' (1) + 81 54 0.7619365494 20.7333475729 A1 A' (1) + 82 212 0.7642199460 20.7954819513 E A'' (2) + 83 55 0.7642199460 20.7954819514 E A' (1) + 84 213 0.8173771665 22.2419634588 E A'' (2) + 85 56 0.8173771665 22.2419634594 E A' (1) + 86 214 0.8201813342 22.3182687433 A2 A'' (2) + 87 215 0.8550327598 23.2666242464 E A'' (2) + 88 57 0.8550327598 23.2666242465 E A' (1) + 89 58 0.8604770616 23.4147712315 A1 A' (1) + 90 216 0.8850871479 24.0844457234 E A'' (2) + 91 59 0.8850871479 24.0844457239 E A' (1) + 92 217 0.8999269320 24.4882567780 A2 A'' (2) + 93 60 0.9364425956 25.4818985008 A1 A' (1) + 94 61 0.9462363770 25.7484008426 E A' (1) + 95 218 0.9462363770 25.7484008426 E A'' (2) + 96 219 0.9662386069 26.2926891878 E A'' (2) + 97 62 0.9662386071 26.2926891932 E A' (1) + 98 220 1.0169474107 27.6725458901 E A'' (2) + 99 63 1.0169474109 27.6725458956 E A' (1) + 100 64 1.0338978336 28.1337903463 A1 A' (1) + 101 221 1.0900889895 29.6628294328 E A'' (2) + 102 65 1.0900889907 29.6628294648 E A' (1) + 103 222 1.1225442250 30.5459812904 E A'' (2) + 104 66 1.1225442257 30.5459813097 E A' (1) + 105 67 1.1234710416 30.5712012513 A1 A' (1) + 106 223 1.1546037245 31.4183646230 A2 A'' (2) + 107 224 1.2323337216 33.5335053746 E A'' (2) + 108 68 1.2323337240 33.5335054406 E A' (1) + 109 69 1.2341384406 33.5826142767 A1 A' (1) + 110 70 1.2990673783 35.3494204934 A1 A' (1) + 111 225 1.3674950027 37.2114308159 E A'' (2) + 112 71 1.3674950028 37.2114308201 E A' (1) + 113 72 1.4205357048 38.6547416979 A1 A' (1) + 114 226 1.4641375007 39.8412068827 E A'' (2) + 115 73 1.4641375008 39.8412068838 E A' (1) + 116 227 1.4673151537 39.9276752147 E A'' (2) + 117 74 1.4673151537 39.9276752151 E A' (1) + 118 75 1.4936864719 40.6452752651 A1 A' (1) + 119 76 1.5070300473 41.0083724134 A1 A' (1) + 120 228 1.6402091508 44.6323600593 E A'' (2) + 121 77 1.6402091509 44.6323600604 E A' (1) + 122 78 1.7425194287 47.4163642558 A1 A' (1) + 123 229 1.7749330455 48.2983836100 A2 A'' (2) + 124 230 1.7858118918 48.5944120678 E A'' (2) + 125 79 1.7858118918 48.5944120680 E A' (1) + 126 231 1.8428058563 50.1452966881 E A'' (2) + 127 80 1.8428058563 50.1452966882 E A' (1) + 128 232 1.8683580083 50.8406060914 E A'' (2) + 129 81 1.8683580083 50.8406060925 E A' (1) + 130 82 1.9052539850 51.8445966609 A1 A' (1) + 131 233 1.9126600642 52.0461263196 E A'' (2) + 132 83 1.9126600642 52.0461263210 E A' (1) + 133 234 2.1746111154 59.1741768065 E A'' (2) + 134 84 2.1746111155 59.1741768101 E A' (1) + 135 235 2.1754355673 59.1966112826 A2 A'' (2) + 136 85 2.2263155053 60.5811247848 A1 A' (1) + 137 236 2.2429567381 61.0339557508 E A'' (2) + 138 86 2.2429567382 61.0339557517 E A' (1) + 139 87 2.2569033507 61.4134623721 A1 A' (1) + 140 88 2.2999176068 62.5839397859 E A' (1) + 141 237 2.2999176068 62.5839397860 E A'' (2) + 142 89 2.3310104823 63.4300199441 A1 A' (1) + 143 90 2.3546245831 64.0725922925 E A' (1) + 144 238 2.3546245831 64.0725922927 E A'' (2) + 145 239 2.3913223026 65.0711880102 A2 A'' (2) + 146 91 2.4173766765 65.7801635659 A1 A' (1) + 147 240 2.4364326838 66.2987038874 E A'' (2) + 148 92 2.4364326840 66.2987038922 E A' (1) + 149 93 2.4689089349 67.1824276062 A1 A' (1) + 150 241 2.4706513726 67.2298417467 E A'' (2) + 151 94 2.4706513726 67.2298417482 E A' (1) + 152 95 2.5000244255 68.0291231518 E A' (1) + 153 242 2.5000244255 68.0291231525 E A'' (2) + 154 96 2.5325635596 68.9145580061 A1 A' (1) + 155 243 2.5515493244 69.4311869297 E A'' (2) + 156 97 2.5515493245 69.4311869342 E A' (1) + 157 244 2.7250812032 74.1532294171 E A'' (2) + 158 98 2.7250812032 74.1532294171 E A' (1) + 159 99 2.7485716983 74.7924382859 A1 A' (1) + 160 245 2.7574541924 75.0341432380 A2 A'' (2) + 161 246 2.7740556391 75.4858915696 E A'' (2) + 162 100 2.7740556394 75.4858915758 E A' (1) + 163 101 2.8069823606 76.3818732100 A1 A' (1) + 164 247 2.8620225331 77.8795924487 A2 A'' (2) + 165 102 2.8998585878 78.9091638374 E A' (1) + 166 248 2.8998585878 78.9091638374 E A'' (2) + 167 249 2.9187711520 79.4238008741 A2 A'' (2) + 168 103 2.9195259513 79.4443400074 A1 A' (1) + 169 250 2.9262100217 79.6262228084 E A'' (2) + 170 104 2.9262100218 79.6262228115 E A' (1) + 171 105 2.9436041076 80.0995399504 A1 A' (1) + 172 106 2.9699912837 80.8175715161 E A' (1) + 173 251 2.9699912837 80.8175715161 E A'' (2) + 174 107 3.0801622257 83.8154752569 A1 A' (1) + 175 252 3.0927137844 84.1570205343 E A'' (2) + 176 108 3.0927137844 84.1570205344 E A' (1) + 177 253 3.1110593343 84.6562283267 A2 A'' (2) + 178 254 3.1455979585 85.5960720701 E A'' (2) + 179 109 3.1455979585 85.5960720707 E A' (1) + 180 255 3.2043622266 87.1951291013 E A'' (2) + 181 110 3.2043622267 87.1951291023 E A' (1) + 182 111 3.2178618126 87.5624715103 A1 A' (1) + 183 112 3.2424207075 88.2307530149 A1 A' (1) + 184 256 3.2471082820 88.3583084028 A2 A'' (2) + 185 257 3.2862809631 89.4242512463 E A'' (2) + 186 113 3.2862809631 89.4242512467 E A' (1) + 187 258 3.3353738913 90.7601377379 E A'' (2) + 188 114 3.3353738913 90.7601377389 E A' (1) + 189 259 3.3618694062 91.4811173528 E A'' (2) + 190 115 3.3618694064 91.4811173581 E A' (1) + 191 260 3.3683079572 91.6563192317 E A'' (2) + 192 116 3.3683079574 91.6563192383 E A' (1) + 193 117 3.3796427296 91.9647540690 A1 A' (1) + 194 261 3.4317959317 93.3839148491 A2 A'' (2) + 195 118 3.4393715941 93.5900591013 E A' (1) + 196 262 3.4393715941 93.5900591013 E A'' (2) + 197 119 3.4680457700 94.3703230965 A1 A' (1) + 198 263 3.5372489448 96.2534372187 E A'' (2) + 199 120 3.5372489449 96.2534372200 E A' (1) + 200 121 3.6250849782 98.6435771981 A1 A' (1) + 201 264 3.7248123946 101.3572981625 E A'' (2) + 202 122 3.7248123966 101.3572982177 E A' (1) + 203 123 3.7957930675 103.2887804661 A1 A' (1) + 204 265 3.8217580435 103.9953233832 E A'' (2) + 205 124 3.8217580437 103.9953233884 E A' (1) + 206 125 3.8334170088 104.3125799587 A1 A' (1) + 207 266 3.9221762112 106.7278406447 E A'' (2) + 208 126 3.9221762112 106.7278406450 E A' (1) + 209 127 3.9335249736 107.0366561707 E A' (1) + 210 267 3.9335249736 107.0366561708 E A'' (2) + 211 268 4.0018184856 108.8950171095 A2 A'' (2) + 212 128 4.0379358540 109.8778206666 A1 A' (1) + 213 269 4.0729260034 110.8299510390 E A'' (2) + 214 129 4.0729260034 110.8299510397 E A' (1) + 215 130 4.1047130134 111.6949195555 A1 A' (1) + 216 270 4.6070674489 125.3646787025 E A'' (2) + 217 131 4.6070674490 125.3646787041 E A' (1) + 218 132 4.6180493562 125.6635115906 A1 A' (1) + 219 271 4.6261858932 125.8849180208 E A'' (2) + 220 133 4.6261858933 125.8849180213 E A' (1) + 221 272 4.6556590834 126.6869242972 E A'' (2) + 222 134 4.6556590834 126.6869242986 E A' (1) + 223 273 4.6683241256 127.0315576173 A2 A'' (2) + 224 135 4.7475505995 129.1874195739 A1 A' (1) + 225 136 4.8833738239 132.8833574081 A1 A' (1) + 226 274 4.8924988600 133.1316622636 E A'' (2) + 227 137 4.8924988606 133.1316622805 E A' (1) + 228 275 4.9796054081 135.5019519404 E A'' (2) + 229 138 4.9796054081 135.5019519412 E A' (1) + 230 139 4.9839604335 135.6204582073 A1 A' (1) + 231 140 5.2083640068 141.7267898747 A1 A' (1) + 232 276 5.4669843969 148.7642084649 E A'' (2) + 233 141 5.4669843969 148.7642084663 E A' (1) + 234 277 5.5216658596 150.2521667132 A2 A'' (2) + 235 142 5.5229684493 150.2876119797 A1 A' (1) + 236 278 5.5244868726 150.3289303779 A2 A'' (2) + 237 143 5.5247875561 150.3371123934 E A' (1) + 238 279 5.5247875561 150.3371123937 E A'' (2) + 239 144 5.5253748377 150.3530931378 A1 A' (1) + 240 280 5.5254920842 150.3562835756 E A'' (2) + 241 145 5.5254920842 150.3562835759 E A' (1) + 242 281 5.8538289509 159.2907839410 E A'' (2) + 243 146 5.8538289509 159.2907839411 E A' (1) + 244 147 5.9035748135 160.6444376795 A1 A' (1) + 245 282 5.9039534408 160.6547406529 A2 A'' (2) + 246 283 5.9190360857 161.0651602852 E A'' (2) + 247 148 5.9190360857 161.0651602854 E A' (1) + 248 149 5.9356863603 161.5182372935 E A' (1) + 249 284 5.9356863604 161.5182372937 E A'' (2) + 250 150 6.0513793433 164.6664034100 A1 A' (1) + 251 285 6.0838130968 165.5489707101 E A'' (2) + 252 151 6.0838130968 165.5489707113 E A' (1) + 253 286 6.7516584873 183.7219676837 E A'' (2) + 254 152 6.7516584873 183.7219676838 E A' (1) + 255 287 6.7518272359 183.7265595678 A2 A'' (2) + 256 153 6.7595883932 183.9377513925 E A' (1) + 257 288 6.7595883932 183.9377513928 E A'' (2) + 258 154 6.7620455789 184.0046148153 A1 A' (1) + 259 289 6.7684905157 184.1799904628 E A'' (2) + 260 155 6.7684905157 184.1799904630 E A' (1) + 261 290 6.7708699514 184.2447381980 E A'' (2) + 262 156 6.7708699514 184.2447381984 E A' (1) + 263 157 6.7811621818 184.5248040275 A1 A' (1) + 264 291 6.8080734892 185.2570979292 A2 A'' (2) + 265 158 6.8301543392 185.8579484058 E A' (1) + 266 292 6.8301543392 185.8579484061 E A'' (2) + 267 293 6.8788092731 187.1819164666 E A'' (2) + 268 159 6.8788092731 187.1819164667 E A' (1) + 269 160 6.9498699871 189.1155767985 A1 A' (1) + 270 161 6.9862936159 190.1067141261 A1 A' (1) + 271 294 7.0110906374 190.7814753869 E A'' (2) + 272 162 7.0110906375 190.7814753879 E A' (1) + 273 295 7.2619774640 197.6084530149 E A'' (2) + 274 163 7.2619774640 197.6084530150 E A' (1) + 275 164 7.2712933442 197.8619510017 A1 A' (1) + 276 165 7.2814250021 198.1376474313 E A' (1) + 277 296 7.2814250021 198.1376474315 E A'' (2) + 278 297 7.2903676420 198.3809890332 A2 A'' (2) + 279 298 7.2958259284 198.5295165562 E A'' (2) + 280 166 7.2958259284 198.5295165569 E A' (1) + 281 299 7.4889803046 203.7855143425 E A'' (2) + 282 167 7.4889803046 203.7855143429 E A' (1) + 283 168 7.4897251862 203.8057836029 A1 A' (1) + 284 169 7.5005020760 204.0990376828 A1 A' (1) + 285 170 7.9254283286 215.6618688580 A1 A' (1) + 286 300 7.9318520031 215.8366659277 E A'' (2) + 287 171 7.9318520033 215.8366659340 E A' (1) + 288 172 8.1079464460 220.6284393285 A1 A' (1) + 289 301 8.9753198878 244.2308706045 A2 A'' (2) + 290 173 9.0221413233 245.5049466373 A1 A' (1) + 291 302 9.0359254536 245.8800318923 E A'' (2) + 292 174 9.0359254536 245.8800318925 E A' (1) + 293 303 9.0634022523 246.6277135949 E A'' (2) + 294 175 9.0634022523 246.6277135949 E A' (1) + 295 176 9.1347455116 248.5690623772 A1 A' (1) + 296 304 9.2041870930 250.4586638728 E A'' (2) + 297 177 9.2041870931 250.4586638744 E A' (1) + 298 178 9.5925981523 261.0278661255 E A' (1) + 299 305 9.5925981523 261.0278661256 E A'' (2) + 300 306 9.8082087706 266.8949293245 A2 A'' (2) + 301 307 9.9158777464 269.8247511038 E A'' (2) + 302 179 9.9158777464 269.8247511055 E A' (1) + 303 180 10.0441783292 273.3159874543 A1 A' (1) + 304 181 10.1714526825 276.7792986775 A1 A' (1) + 305 308 14.5705606859 396.4851131760 E A'' (2) + 306 182 14.5705606859 396.4851131768 E A' (1) + 307 183 14.6320133759 398.1573258847 A1 A' (1) + 308 184 14.8804547916 404.9177605009 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 195.13/ 119.04 seconds. +--executable xvscf finished with status 0 in 119.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 149263799 AO integrals were read. + 134497181 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111997974 AO integrals were read. + 106764820 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 217192448 AO integrals were read. + 210543353 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5094996 1 147 6.0838131 1 + 2 -1.5057517 1 148 6.7516585 1 + 3 -1.5056552 1 149 6.7595884 1 + 4 -0.8359407 1 150 6.7620456 1 + 5 -0.8055019 1 151 6.7684905 1 + 6 -0.8024214 1 152 6.7708700 1 + 7 -0.7042844 1 153 6.7811622 1 + 8 -0.6594576 1 154 6.8301543 1 + 9 -0.6463288 1 155 6.8788093 1 + 10 -0.6396663 1 156 6.9498700 1 + 11 -0.6326507 1 157 6.9862936 1 + 12 -0.6208634 1 158 7.0110906 1 + 13 -0.6021877 1 159 7.2619775 1 + 14 -0.4876366 1 160 7.2712933 1 + 15 -0.3327406 1 161 7.2814250 1 + 16 -1.5056552 2 162 7.2958259 1 + 17 -0.8055019 2 163 7.4889803 1 + 18 -0.6594576 2 164 7.4897252 1 + 19 -0.6463288 2 165 7.5005021 1 + 20 -0.6374869 2 166 7.9254283 1 + 21 -0.6326507 2 167 7.9318520 1 + 22 -0.6208634 2 168 8.1079464 1 + 23 -0.4876366 2 169 9.0221413 1 + 24 -0.3327406 2 170 9.0359255 1 + 25 0.0236806 1 171 9.0634023 1 + 26 0.0774958 1 172 9.1347455 1 + 27 0.1034146 1 173 9.2041871 1 + 28 0.1131794 1 174 9.5925982 1 + 29 0.1256389 1 175 9.9158777 1 + 30 0.1507572 1 176 10.0441783 1 + 31 0.1937993 1 177 10.1714527 1 + 32 0.2483733 1 178 14.5705607 1 + 33 0.2823947 1 179 14.6320134 1 + 34 0.3335080 1 180 14.8804548 1 + 35 0.3561495 1 181 0.1034146 2 + 36 0.3682182 1 182 0.1131794 2 + 37 0.3767343 1 183 0.1392936 2 + 38 0.4373924 1 184 0.1507572 2 + 39 0.4394498 1 185 0.1937993 2 + 40 0.4851898 1 186 0.3335080 2 + 41 0.5181758 1 187 0.3767343 2 + 42 0.5250852 1 188 0.4394498 2 + 43 0.5626107 1 189 0.4851898 2 + 44 0.5627624 1 190 0.5181758 2 + 45 0.6455852 1 191 0.5281860 2 + 46 0.6674073 1 192 0.5626107 2 + 47 0.6954175 1 193 0.6455852 2 + 48 0.7114343 1 194 0.6954175 2 + 49 0.7253805 1 195 0.7642199 2 + 50 0.7619365 1 196 0.8173772 2 + 51 0.7642199 1 197 0.8201813 2 + 52 0.8173772 1 198 0.8550328 2 + 53 0.8550328 1 199 0.8850871 2 + 54 0.8604771 1 200 0.8999269 2 + 55 0.8850871 1 201 0.9462364 2 + 56 0.9364426 1 202 0.9662386 2 + 57 0.9462364 1 203 1.0169474 2 + 58 0.9662386 1 204 1.0900890 2 + 59 1.0169474 1 205 1.1225442 2 + 60 1.0338978 1 206 1.1546037 2 + 61 1.0900890 1 207 1.2323337 2 + 62 1.1225442 1 208 1.3674950 2 + 63 1.1234710 1 209 1.4641375 2 + 64 1.2323337 1 210 1.4673152 2 + 65 1.2341384 1 211 1.6402092 2 + 66 1.2990674 1 212 1.7749330 2 + 67 1.3674950 1 213 1.7858119 2 + 68 1.4205357 1 214 1.8428059 2 + 69 1.4641375 1 215 1.8683580 2 + 70 1.4673152 1 216 1.9126601 2 + 71 1.4936865 1 217 2.1746111 2 + 72 1.5070300 1 218 2.1754356 2 + 73 1.6402092 1 219 2.2429567 2 + 74 1.7425194 1 220 2.2999176 2 + 75 1.7858119 1 221 2.3546246 2 + 76 1.8428059 1 222 2.3913223 2 + 77 1.8683580 1 223 2.4364327 2 + 78 1.9052540 1 224 2.4706514 2 + 79 1.9126601 1 225 2.5000244 2 + 80 2.1746111 1 226 2.5515493 2 + 81 2.2263155 1 227 2.7250812 2 + 82 2.2429567 1 228 2.7574542 2 + 83 2.2569034 1 229 2.7740556 2 + 84 2.2999176 1 230 2.8620225 2 + 85 2.3310105 1 231 2.8998586 2 + 86 2.3546246 1 232 2.9187712 2 + 87 2.4173767 1 233 2.9262100 2 + 88 2.4364327 1 234 2.9699913 2 + 89 2.4689089 1 235 3.0927138 2 + 90 2.4706514 1 236 3.1110593 2 + 91 2.5000244 1 237 3.1455980 2 + 92 2.5325636 1 238 3.2043622 2 + 93 2.5515493 1 239 3.2471083 2 + 94 2.7250812 1 240 3.2862810 2 + 95 2.7485717 1 241 3.3353739 2 + 96 2.7740556 1 242 3.3618694 2 + 97 2.8069824 1 243 3.3683080 2 + 98 2.8998586 1 244 3.4317959 2 + 99 2.9195260 1 245 3.4393716 2 + 100 2.9262100 1 246 3.5372489 2 + 101 2.9436041 1 247 3.7248124 2 + 102 2.9699913 1 248 3.8217580 2 + 103 3.0801622 1 249 3.9221762 2 + 104 3.0927138 1 250 3.9335250 2 + 105 3.1455980 1 251 4.0018185 2 + 106 3.2043622 1 252 4.0729260 2 + 107 3.2178618 1 253 4.6070674 2 + 108 3.2424207 1 254 4.6261859 2 + 109 3.2862810 1 255 4.6556591 2 + 110 3.3353739 1 256 4.6683241 2 + 111 3.3618694 1 257 4.8924989 2 + 112 3.3683080 1 258 4.9796054 2 + 113 3.3796427 1 259 5.4669844 2 + 114 3.4393716 1 260 5.5216659 2 + 115 3.4680458 1 261 5.5244869 2 + 116 3.5372489 1 262 5.5247876 2 + 117 3.6250850 1 263 5.5254921 2 + 118 3.7248124 1 264 5.8538290 2 + 119 3.7957931 1 265 5.9039534 2 + 120 3.8217580 1 266 5.9190361 2 + 121 3.8334170 1 267 5.9356864 2 + 122 3.9221762 1 268 6.0838131 2 + 123 3.9335250 1 269 6.7516585 2 + 124 4.0379359 1 270 6.7518272 2 + 125 4.0729260 1 271 6.7595884 2 + 126 4.1047130 1 272 6.7684905 2 + 127 4.6070674 1 273 6.7708700 2 + 128 4.6180494 1 274 6.8080735 2 + 129 4.6261859 1 275 6.8301543 2 + 130 4.6556591 1 276 6.8788093 2 + 131 4.7475506 1 277 7.0110906 2 + 132 4.8833738 1 278 7.2619775 2 + 133 4.8924989 1 279 7.2814250 2 + 134 4.9796054 1 280 7.2903676 2 + 135 4.9839604 1 281 7.2958259 2 + 136 5.2083640 1 282 7.4889803 2 + 137 5.4669844 1 283 7.9318520 2 + 138 5.5229684 1 284 8.9753199 2 + 139 5.5247876 1 285 9.0359255 2 + 140 5.5253748 1 286 9.0634023 2 + 141 5.5254921 1 287 9.2041871 2 + 142 5.8538290 1 288 9.5925982 2 + 143 5.9035748 1 289 9.8082088 2 + 144 5.9190361 1 290 9.9158777 2 + 145 5.9356864 1 291 14.5705607 2 + 146 6.0513793 1 +------------------------------------------------------------------------ + -1.5094996060281747 -1.5057516547311323 -1.5056552341096510 -0.83594065220373415 -0.80550187267433115 -0.80242144606485333 -0.70428443413311170 -0.65945757645980163 -0.64632883818944187 -0.63966629718294254 -0.63265069877114721 -0.62086340965028308 -0.60218774478015680 -0.48763664658947520 -0.33274059768783015 -1.5056552341208596 -0.80550187268422480 -0.65945757646470016 -0.64632883818131637 -0.63748694771008718 -0.63265069877792046 -0.62086340965345066 -0.48763664657984845 -0.33274059763211317 2.3680624181463550E-002 7.7495769715085691E-002 0.10341464225314943 0.11317936979070886 0.12563894019198640 0.15075719831094728 0.19379926739765960 0.24837330125650564 0.28239471536074950 0.33350795743639705 0.35614951715871290 0.36821823560689942 0.37673425086606566 0.43739241773747783 0.43944979467187756 0.48518983203004246 0.51817575951362205 0.52508522835292415 0.56261072290246072 0.56276237259779327 0.64558523612830976 0.66740725882067720 0.69541746928574033 0.71143429637695121 0.72538050063049131 0.76193654942485967 0.76421994595997789 0.81737716647655945 0.85503275979907067 0.86047706164995996 0.88508714790098264 0.93644259559382526 0.94623637703587549 0.96623860708253662 1.0169474108970054 1.0338978335917448 1.0900889906525850 1.1225442257274985 1.1234710415831379 1.2323337240034054 1.2341384406311020 1.2990673783028577 1.3674950028474770 1.4205357048425944 1.4641375007709685 1.4673151536674314 1.4936864718573661 1.5070300473358049 1.6402091508641570 1.7425194286805077 1.7858118917966663 1.8428058563250709 1.8683580083053524 1.9052539850270029 1.9126600642062619 2.1746111155121435 2.2263155053248149 2.2429567381596027 2.2569033506786194 2.2999176067590623 2.3310104823300506 2.3546245830535226 2.4173766764806195 2.4364326839858990 2.4689089348625703 2.4706513726219708 2.5000244255044888 2.5325635596348133 2.5515493245435956 2.7250812032266651 2.7485716983409829 2.7740556393693163 2.8069823605500459 2.8998585877629175 2.9195259513131870 2.9262100217778402 2.9436041076246244 2.9699912837261269 3.0801622256716277 3.0927137844221697 3.1455979584877540 3.2043622266659919 3.2178618125771203 3.2424207074657518 3.2862809630891672 3.3353738913139832 3.3618694063945633 3.3683079574064614 3.3796427295576916 3.4393715940702196 3.4680457700101557 3.5372489448660445 3.6250849781541059 3.7248123966282298 3.7957930674745057 3.8217580436720002 3.8334170088067374 3.9221762111889502 3.9335249736207030 4.0379358539565136 4.0729260034488899 4.1047130134342487 4.6070674489884302 4.6180493561588634 4.6261858932646360 4.6556590834181435 4.7475505994988687 4.8833738239161741 4.8924988606244790 4.9796054081234917 4.9839604335322027 5.2083640067595738 5.4669843969174403 5.5229684492874282 5.5247875561298452 5.5253748377164982 5.5254920841656645 5.8538289509036856 5.9035748134558208 5.9190360856615429 5.9356863603463728 6.0513793433225880 6.0838130968128379 6.7516584873005732 6.7595883931618639 6.7620455788826970 6.7684905157376827 6.7708699513766115 6.7811621818364536 6.8301543392248449 6.8788092731347232 6.9498699870776299 6.9862936158583109 7.0110906374526980 7.2619774639971002 7.2712933441547900 7.2814250021309670 7.2958259283826683 7.4889803045787033 7.4897251862208991 7.5005020760087477 7.9254283285710363 7.9318520033063811 8.1079464459912831 9.0221413232986585 9.0359254536276232 9.0634022522691247 9.1347455115876901 9.2041870930515639 9.5925981523410773 9.9158777464253340 10.044178329218164 10.171452682463451 14.570560685894305 14.632013375868663 14.880454791611374 0.10341464225431066 0.11317936979415814 0.13929357164637390 0.15075719832482842 0.19379926738514858 0.33350795714207998 0.37673425086227258 0.43944979435363779 0.48518983202129357 0.51817575950823591 0.52818596085691716 0.56261072289557523 0.64558523489033293 0.69541746919642822 0.76421994595562570 0.81737716645505909 0.82018133423247730 0.85503275979591120 0.88508714787966558 0.89992693197768125 0.94623637703945129 0.96623860688423946 1.0169474106950611 1.0900889894767487 1.1225442250176672 1.1546037245191623 1.2323337215782042 1.3674950026937551 1.4641375007319011 1.4673151536552917 1.6402091508272112 1.7749330454850674 1.7858118917921992 1.8428058563207883 1.8683580082681392 1.9126600641543403 2.1746111153784504 2.1754355672566663 2.2429567381280164 2.2999176067597884 2.3546245830595582 2.3913223026420085 2.4364326838091981 2.4706513725685024 2.5000244255322328 2.5515493243809595 2.7250812032261220 2.7574541924258398 2.7740556391392652 2.8620225331405709 2.8998585877631129 2.9187711520071167 2.9262100216631515 2.9699912837263223 3.0927137844177794 3.1110593343335147 3.1455979584671558 3.2043622266303236 3.2471082820002501 3.2862809630718122 3.3353738912786008 3.3618694061979930 3.3683079571646282 3.4317959317379816 3.4393715940707335 3.5372489448183324 3.7248123945998177 3.8217580434820424 3.9221762111753518 3.9335249736240554 4.0018184856230139 4.0729260034238521 4.6070674489309020 4.6261858932451858 4.6556590833684899 4.6683241256062686 4.8924988600010426 4.9796054080939243 5.4669843968656178 5.5216658596347283 5.5244868725732852 5.5247875561397572 5.5254920841545676 5.8538289509020149 5.9039534407820646 5.9190360856548878 5.9356863603533982 6.0838130967663959 6.7516584872958658 6.7518272359437725 6.7595883931714367 6.7684905157319228 6.7708699513596438 6.8080734891717185 6.8301543392336193 6.8788092731306163 7.0110906374154567 7.2619774639926433 7.2814250021363600 7.2903676419927459 7.2958259283558684 7.4889803045623653 7.9318520030733231 8.9753198877955640 9.0359254536217950 9.0634022522689399 9.2041870929938963 9.5925981523449586 9.8082087706173819 9.9158777463614634 14.570560685864864 + @CHECKOUT-I, Total execution time (CPU/WALL): 2287.61/ 642.34 seconds. +--executable xvtran finished with status 0 in 642.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320359958 + PPPH 114786425 + PPHH 10286978 + PHPH 5383871 + PHHH 965247 + HHHH 22875 + + TOTAL 451805354 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.354196239458 a.u. + E2(AA) = -0.309295489728 a.u. + E2(AB) = -1.463524133392 a.u. + E2(TOT) = -2.082115112847 a.u. + Total MP2 energy = -1715.436311352306 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.07628 [ 15 15 30 30]-0.07628 [ 24 15 184 30]-0.05286 +[ 15 24 30 184]-0.05286 [ 24 14 184 28]-0.04458 [ 14 24 28 184]-0.04458 +[ 23 15 182 30]-0.04458 [ 15 23 30 182]-0.04458 [ 14 14 28 28]-0.04430 +[ 23 23 182 182]-0.04430 [ 15 14 30 28]-0.04039 [ 14 15 28 30]-0.04039 +[ 24 23 184 182]-0.04039 [ 23 24 182 184]-0.04039 [ 14 23 28 182]-0.03664 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7089686608. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 84.95/ 74.65 seconds. +--executable xintprc finished with status 0 in 75.24 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.082115112847 a.u. + The total correlation energy is -1.698189596941 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.98365378E-01. + Largest element of DIIS residual : 0.98365378E-01. + The total correlation energy is -2.030629698559 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.93388233E-01. + Largest element of DIIS residual : 0.20395371E-01. + The total correlation energy is -1.894480534485 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38504634E-01. + Largest element of DIIS residual : 0.17170298E-01. + The total correlation energy is -1.896151596363 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10898688E-01. + Largest element of DIIS residual : 0.78893335E-02. + The total correlation energy is -1.914610861756 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39385160E-02. + Largest element of DIIS residual : 0.37621426E-02. + The total correlation energy is -1.916041697859 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.38025071E-02. + Largest element of DIIS residual : 0.26714851E-02. + The total correlation energy is -1.916741524120 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14523081E-02. + Largest element of DIIS residual : -0.85289414E-03. + The total correlation energy is -1.918497723178 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.82058938E-03. + Largest element of DIIS residual : 0.32374083E-03. + The total correlation energy is -1.918094949043 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.22291265E-03. + Largest element of DIIS residual : -0.14156310E-03. + The total correlation energy is -1.917990749401 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.15088443E-03. + Largest element of DIIS residual : 0.11716139E-03. + The total correlation energy is -1.918142977228 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.69537045E-04. + Largest element of DIIS residual : 0.66012412E-04. + The total correlation energy is -1.918054201816 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.47930485E-04. + Largest element of DIIS residual : 0.30928589E-04. + The total correlation energy is -1.918100545739 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20546621E-04. + Largest element of DIIS residual : 0.18138810E-04. + The total correlation energy is -1.918111884788 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11386056E-04. + Largest element of DIIS residual : 0.84626524E-05. + The total correlation energy is -1.918101857674 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.11199300E-04. + Largest element of DIIS residual : 0.68967483E-05. + The total correlation energy is -1.918104546205 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.48196983E-05. + Largest element of DIIS residual : -0.21032403E-05. + The total correlation energy is -1.918109118909 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.28037856E-05. + Largest element of DIIS residual : -0.20450414E-05. + The total correlation energy is -1.918105539038 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.16271235E-05. + Largest element of DIIS residual : 0.15434893E-05. + The total correlation energy is -1.918107703188 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.12947298E-05. + Largest element of DIIS residual : -0.13408716E-05. + The total correlation energy is -1.918107487406 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.73099425E-06. + Largest element of DIIS residual : -0.71958906E-06. + Amplitude equations converged in 20iterations. + The total correlation energy is -1.918107503184 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ] 0.11068 [ 23 182 ] 0.11068 [ 13 33 ] 0.08201 +[ 13 25 ]-0.06630 [ 13 38 ] 0.06073 [ 8 28 ]-0.05767 +[ 18 182 ]-0.05767 [ 23 181 ]-0.05702 [ 14 27 ]-0.05702 +[ 20 183 ] 0.04514 [ 13 32 ] 0.04493 [ 13 29 ] 0.04463 +[ 13 35 ]-0.04387 [ 10 33 ] 0.04082 [ 9 30 ]-0.03659 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2945131382. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05603 [ 24 24 184 184]-0.05603 [ 14 14 28 28]-0.04212 +[ 23 23 182 182]-0.04212 [ 24 14 184 28]-0.02910 [ 14 24 28 184]-0.02910 +[ 23 15 182 30]-0.02910 [ 15 23 30 182]-0.02910 [ 23 14 182 28]-0.02870 +[ 14 23 28 182]-0.02870 [ 24 15 184 30]-0.02738 [ 15 24 30 184]-0.02738 +[ 20 20 183 183]-0.02660 [ 8 8 31 31]-0.02643 [ 18 18 185 185]-0.02643 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6895784449. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.082115112847 -1715.436311352306 DIIS + 1 -1.698189596941 -1715.052385836399 DIIS + 2 -2.030629698559 -1715.384825938017 DIIS + 3 -1.894480534485 -1715.248676773944 DIIS + 4 -1.896151596363 -1715.250347835821 DIIS + 5 -1.914610861756 -1715.268807101215 DIIS + 6 -1.916041697859 -1715.270237937317 DIIS + 7 -1.916741524120 -1715.270937763578 DIIS + 8 -1.918497723178 -1715.272693962637 DIIS + 9 -1.918094949043 -1715.272291188501 DIIS + 10 -1.917990749401 -1715.272186988859 DIIS + 11 -1.918142977228 -1715.272339216686 DIIS + 12 -1.918054201816 -1715.272250441275 DIIS + 13 -1.918100545739 -1715.272296785197 DIIS + 14 -1.918111884788 -1715.272308124246 DIIS + 15 -1.918101857674 -1715.272298097133 DIIS + 16 -1.918104546205 -1715.272300785664 DIIS + 17 -1.918109118909 -1715.272305358368 DIIS + 18 -1.918105539038 -1715.272301778496 DIIS + 19 -1.918107703188 -1715.272303942646 DIIS + 20 -1.918107503184 -1715.272303742642 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272303742642 + E(CCSD + T(CCSD)) = -1715.434449096244 + E(CCSD(T)) = -1715.402392913295 + @CHECKOUT-I, Total execution time (CPU/WALL): 315332.49/ 11554.84 seconds. +--executable xvcc finished with status 0 in 11555.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.66004295E-01. + Largest element of DIIS residual : -0.66004295E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.66455366E-01. + Largest element of DIIS residual : 0.58976066E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.67593846E-02. + Largest element of DIIS residual : 0.26767424E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14684319E-02. + Largest element of DIIS residual : -0.15517372E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.72812283E-03. + Largest element of DIIS residual : 0.56263369E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45628486E-03. + Largest element of DIIS residual : -0.39481176E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.19312951E-03. + Largest element of DIIS residual : 0.11483958E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.84870300E-04. + Largest element of DIIS residual : -0.85022671E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.34625055E-04. + Largest element of DIIS residual : 0.31130566E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31935999E-04. + Largest element of DIIS residual : -0.27196689E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.12019144E-04. + Largest element of DIIS residual : -0.10318989E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.70444351E-05. + Largest element of DIIS residual : 0.45375261E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.46618567E-05. + Largest element of DIIS residual : -0.34601475E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.26239024E-05. + Largest element of DIIS residual : 0.27696210E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.16421960E-05. + Largest element of DIIS residual : 0.12624794E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.99824915E-06. + Largest element of DIIS residual : 0.70980638E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8636.97/ 563.51 seconds. +--executable xlambda finished with status 0 in 563.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.22 seconds. +--executable xprepfc2f finished with status 0 in 0.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.354196239458361 0.0000000000D+00 + + + calling reload -8832601746685 -8832601746993 -8832601627051 -8832601532187 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000966 + E(SCF)= -1713.354196239458361 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3371838975 -7111.3463077108 A1 A' (1) + 2 2 -31.9129519237 -868.3955702217 A1 A' (1) + 3 3 -27.3982935687 -745.5454708044 A1 A' (1) + 4 4 -27.3881819922 -745.2703208192 E A' (1) + 5 185 -27.3881819922 -745.2703208192 E A'' (2) + 6 5 -20.6620627228 -562.2433105841 A1 A' (1) + 7 6 -20.6589004909 -562.1572618813 A' (1) + 8 186 -20.6589003666 -562.1572584979 A'' (2) + 9 7 -20.6589003666 -562.1572584975 A' (1) + 10 8 -11.3840278044 -309.7751452207 A' (1) + 11 187 -11.3840260611 -309.7750977846 A'' (2) + 12 9 -11.3840260611 -309.7750977843 A' (1) + 13 10 -11.3838536477 -309.7704061763 A1 A' (1) + 14 11 -4.1146796994 -111.9661268691 A1 A' (1) + 15 12 -2.7031333882 -73.5559990065 A1 A' (1) + 16 13 -2.6924399547 -73.2650158902 E A' (1) + 17 188 -2.6924399547 -73.2650158902 E A'' (2) + 18 14 -1.5094996060 -41.0755725218 A1 A' (1) + 19 15 -1.5057516547 -40.9735855821 A1 A' (1) + 20 189 -1.5056552341 -40.9709618439 E A'' (2) + 21 16 -1.5056552341 -40.9709618436 E A' (1) + 22 17 -0.8359406522 -22.7471015868 A1 A' (1) + 23 190 -0.8055018727 -21.9188202870 E A'' (2) + 24 18 -0.8055018727 -21.9188202868 E A' (1) + 25 19 -0.8024214461 -21.8349976173 A1 A' (1) + 26 20 -0.7042844341 -19.1645537598 A1 A' (1) + 27 191 -0.6594575765 -17.9447529492 E A'' (2) + 28 21 -0.6594575765 -17.9447529491 E A' (1) + 29 22 -0.6463288382 -17.5875018184 E A' (1) + 30 192 -0.6463288382 -17.5875018182 E A'' (2) + 31 23 -0.6396662972 -17.4062048607 A1 A' (1) + 32 193 -0.6374869477 -17.3469017466 A2 A'' (2) + 33 194 -0.6326506988 -17.2153007227 E A'' (2) + 34 24 -0.6326506988 -17.2153007225 E A' (1) + 35 195 -0.6208634097 -16.8945522791 E A'' (2) + 36 25 -0.6208634097 -16.8945522790 E A' (1) + 37 26 -0.6021877448 -16.3863616020 A1 A' (1) + 38 27 -0.4876366466 -13.2692677502 E A' (1) + 39 196 -0.4876366466 -13.2692677500 E A'' (2) + 40 28 -0.3327405977 -9.0543319764 E A' (1) + 41 197 -0.3327405976 -9.0543319749 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0236806242 0.6443825438 A1 A' (1) + 43 30 0.0774957697 2.1087671016 A1 A' (1) + 44 31 0.1034146423 2.8140554795 E A' (1) + 45 198 0.1034146423 2.8140554796 E A'' (2) + 46 32 0.1131793698 3.0797672243 E A' (1) + 47 199 0.1131793698 3.0797672244 E A'' (2) + 48 33 0.1256389402 3.4188093715 A1 A' (1) + 49 200 0.1392935716 3.7903707832 A2 A'' (2) + 50 34 0.1507571983 4.1023119235 E A' (1) + 51 201 0.1507571983 4.1023119239 E A'' (2) + 52 202 0.1937992674 5.2735461675 E A'' (2) + 53 35 0.1937992674 5.2735461678 E A' (1) + 54 36 0.2483733013 6.7585811268 A1 A' (1) + 55 37 0.2823947154 7.6843508698 A1 A' (1) + 56 203 0.3335079571 9.0752128887 E A'' (2) + 57 38 0.3335079574 9.0752128968 E A' (1) + 58 39 0.3561495172 9.6913210591 A1 A' (1) + 59 40 0.3682182356 10.0197275840 A1 A' (1) + 60 204 0.3767342509 10.2514601401 E A'' (2) + 61 41 0.3767342509 10.2514601402 E A' (1) + 62 42 0.4373924177 11.9020527753 A1 A' (1) + 63 205 0.4394497944 11.9580368392 E A'' (2) + 64 43 0.4394497947 11.9580368479 E A' (1) + 65 206 0.4851898320 13.2026865409 E A'' (2) + 66 44 0.4851898320 13.2026865412 E A' (1) + 67 207 0.5181757595 14.1002792606 E A'' (2) + 68 45 0.5181757595 14.1002792607 E A' (1) + 69 46 0.5250852284 14.2882954664 A1 A' (1) + 70 208 0.5281859609 14.3726706874 A2 A'' (2) + 71 209 0.5626107229 15.3094160857 E A'' (2) + 72 47 0.5626107229 15.3094160859 E A' (1) + 73 48 0.5627623726 15.3135426839 A1 A' (1) + 74 210 0.6455852349 17.5672673440 E A'' (2) + 75 49 0.6455852361 17.5672673777 E A' (1) + 76 50 0.6674072588 18.1610748037 A1 A' (1) + 77 211 0.6954174692 18.9232713774 E A'' (2) + 78 51 0.6954174693 18.9232713798 E A' (1) + 79 52 0.7114342964 19.3591114026 A1 A' (1) + 80 53 0.7253805006 19.7386069135 A1 A' (1) + 81 54 0.7619365494 20.7333475729 A1 A' (1) + 82 212 0.7642199460 20.7954819513 E A'' (2) + 83 55 0.7642199460 20.7954819514 E A' (1) + 84 213 0.8173771665 22.2419634588 E A'' (2) + 85 56 0.8173771665 22.2419634594 E A' (1) + 86 214 0.8201813342 22.3182687433 A2 A'' (2) + 87 215 0.8550327598 23.2666242464 E A'' (2) + 88 57 0.8550327598 23.2666242465 E A' (1) + 89 58 0.8604770616 23.4147712315 A1 A' (1) + 90 216 0.8850871479 24.0844457234 E A'' (2) + 91 59 0.8850871479 24.0844457239 E A' (1) + 92 217 0.8999269320 24.4882567780 A2 A'' (2) + 93 60 0.9364425956 25.4818985008 A1 A' (1) + 94 61 0.9462363770 25.7484008426 E A' (1) + 95 218 0.9462363770 25.7484008426 E A'' (2) + 96 219 0.9662386069 26.2926891878 E A'' (2) + 97 62 0.9662386071 26.2926891932 E A' (1) + 98 220 1.0169474107 27.6725458901 E A'' (2) + 99 63 1.0169474109 27.6725458956 E A' (1) + 100 64 1.0338978336 28.1337903463 A1 A' (1) + 101 221 1.0900889895 29.6628294328 E A'' (2) + 102 65 1.0900889907 29.6628294648 E A' (1) + 103 222 1.1225442250 30.5459812904 E A'' (2) + 104 66 1.1225442257 30.5459813097 E A' (1) + 105 67 1.1234710416 30.5712012513 A1 A' (1) + 106 223 1.1546037245 31.4183646230 A2 A'' (2) + 107 224 1.2323337216 33.5335053746 E A'' (2) + 108 68 1.2323337240 33.5335054406 E A' (1) + 109 69 1.2341384406 33.5826142767 A1 A' (1) + 110 70 1.2990673783 35.3494204934 A1 A' (1) + 111 225 1.3674950027 37.2114308159 E A'' (2) + 112 71 1.3674950028 37.2114308201 E A' (1) + 113 72 1.4205357048 38.6547416979 A1 A' (1) + 114 226 1.4641375007 39.8412068827 E A'' (2) + 115 73 1.4641375008 39.8412068838 E A' (1) + 116 227 1.4673151537 39.9276752147 E A'' (2) + 117 74 1.4673151537 39.9276752151 E A' (1) + 118 75 1.4936864719 40.6452752651 A1 A' (1) + 119 76 1.5070300473 41.0083724134 A1 A' (1) + 120 228 1.6402091508 44.6323600593 E A'' (2) + 121 77 1.6402091509 44.6323600604 E A' (1) + 122 78 1.7425194287 47.4163642558 A1 A' (1) + 123 229 1.7749330455 48.2983836100 A2 A'' (2) + 124 230 1.7858118918 48.5944120678 E A'' (2) + 125 79 1.7858118918 48.5944120680 E A' (1) + 126 231 1.8428058563 50.1452966881 E A'' (2) + 127 80 1.8428058563 50.1452966882 E A' (1) + 128 232 1.8683580083 50.8406060914 E A'' (2) + 129 81 1.8683580083 50.8406060925 E A' (1) + 130 82 1.9052539850 51.8445966609 A1 A' (1) + 131 233 1.9126600642 52.0461263196 E A'' (2) + 132 83 1.9126600642 52.0461263210 E A' (1) + 133 234 2.1746111154 59.1741768065 E A'' (2) + 134 84 2.1746111155 59.1741768101 E A' (1) + 135 235 2.1754355673 59.1966112826 A2 A'' (2) + 136 85 2.2263155053 60.5811247848 A1 A' (1) + 137 236 2.2429567381 61.0339557508 E A'' (2) + 138 86 2.2429567382 61.0339557517 E A' (1) + 139 87 2.2569033507 61.4134623721 A1 A' (1) + 140 88 2.2999176068 62.5839397859 E A' (1) + 141 237 2.2999176068 62.5839397860 E A'' (2) + 142 89 2.3310104823 63.4300199441 A1 A' (1) + 143 90 2.3546245831 64.0725922925 E A' (1) + 144 238 2.3546245831 64.0725922927 E A'' (2) + 145 239 2.3913223026 65.0711880102 A2 A'' (2) + 146 91 2.4173766765 65.7801635659 A1 A' (1) + 147 240 2.4364326838 66.2987038874 E A'' (2) + 148 92 2.4364326840 66.2987038922 E A' (1) + 149 93 2.4689089349 67.1824276062 A1 A' (1) + 150 241 2.4706513726 67.2298417467 E A'' (2) + 151 94 2.4706513726 67.2298417482 E A' (1) + 152 95 2.5000244255 68.0291231518 E A' (1) + 153 242 2.5000244255 68.0291231525 E A'' (2) + 154 96 2.5325635596 68.9145580061 A1 A' (1) + 155 243 2.5515493244 69.4311869297 E A'' (2) + 156 97 2.5515493245 69.4311869342 E A' (1) + 157 244 2.7250812032 74.1532294171 E A'' (2) + 158 98 2.7250812032 74.1532294171 E A' (1) + 159 99 2.7485716983 74.7924382859 A1 A' (1) + 160 245 2.7574541924 75.0341432380 A2 A'' (2) + 161 246 2.7740556391 75.4858915696 E A'' (2) + 162 100 2.7740556394 75.4858915758 E A' (1) + 163 101 2.8069823606 76.3818732100 A1 A' (1) + 164 247 2.8620225331 77.8795924487 A2 A'' (2) + 165 102 2.8998585878 78.9091638374 E A' (1) + 166 248 2.8998585878 78.9091638374 E A'' (2) + 167 249 2.9187711520 79.4238008741 A2 A'' (2) + 168 103 2.9195259513 79.4443400074 A1 A' (1) + 169 250 2.9262100217 79.6262228084 E A'' (2) + 170 104 2.9262100218 79.6262228115 E A' (1) + 171 105 2.9436041076 80.0995399504 A1 A' (1) + 172 106 2.9699912837 80.8175715161 E A' (1) + 173 251 2.9699912837 80.8175715161 E A'' (2) + 174 107 3.0801622257 83.8154752569 A1 A' (1) + 175 252 3.0927137844 84.1570205343 E A'' (2) + 176 108 3.0927137844 84.1570205344 E A' (1) + 177 253 3.1110593343 84.6562283267 A2 A'' (2) + 178 254 3.1455979585 85.5960720701 E A'' (2) + 179 109 3.1455979585 85.5960720707 E A' (1) + 180 255 3.2043622266 87.1951291013 E A'' (2) + 181 110 3.2043622267 87.1951291023 E A' (1) + 182 111 3.2178618126 87.5624715103 A1 A' (1) + 183 112 3.2424207075 88.2307530149 A1 A' (1) + 184 256 3.2471082820 88.3583084028 A2 A'' (2) + 185 257 3.2862809631 89.4242512463 E A'' (2) + 186 113 3.2862809631 89.4242512467 E A' (1) + 187 258 3.3353738913 90.7601377379 E A'' (2) + 188 114 3.3353738913 90.7601377389 E A' (1) + 189 259 3.3618694062 91.4811173528 E A'' (2) + 190 115 3.3618694064 91.4811173581 E A' (1) + 191 260 3.3683079572 91.6563192317 E A'' (2) + 192 116 3.3683079574 91.6563192383 E A' (1) + 193 117 3.3796427296 91.9647540690 A1 A' (1) + 194 261 3.4317959317 93.3839148491 A2 A'' (2) + 195 118 3.4393715941 93.5900591013 E A' (1) + 196 262 3.4393715941 93.5900591013 E A'' (2) + 197 119 3.4680457700 94.3703230965 A1 A' (1) + 198 263 3.5372489448 96.2534372187 E A'' (2) + 199 120 3.5372489449 96.2534372200 E A' (1) + 200 121 3.6250849782 98.6435771981 A1 A' (1) + 201 264 3.7248123946 101.3572981625 E A'' (2) + 202 122 3.7248123966 101.3572982177 E A' (1) + 203 123 3.7957930675 103.2887804661 A1 A' (1) + 204 265 3.8217580435 103.9953233832 E A'' (2) + 205 124 3.8217580437 103.9953233884 E A' (1) + 206 125 3.8334170088 104.3125799587 A1 A' (1) + 207 266 3.9221762112 106.7278406447 E A'' (2) + 208 126 3.9221762112 106.7278406450 E A' (1) + 209 127 3.9335249736 107.0366561707 E A' (1) + 210 267 3.9335249736 107.0366561708 E A'' (2) + 211 268 4.0018184856 108.8950171095 A2 A'' (2) + 212 128 4.0379358540 109.8778206666 A1 A' (1) + 213 269 4.0729260034 110.8299510390 E A'' (2) + 214 129 4.0729260034 110.8299510397 E A' (1) + 215 130 4.1047130134 111.6949195555 A1 A' (1) + 216 270 4.6070674489 125.3646787025 E A'' (2) + 217 131 4.6070674490 125.3646787041 E A' (1) + 218 132 4.6180493562 125.6635115906 A1 A' (1) + 219 271 4.6261858932 125.8849180208 E A'' (2) + 220 133 4.6261858933 125.8849180213 E A' (1) + 221 272 4.6556590834 126.6869242972 E A'' (2) + 222 134 4.6556590834 126.6869242986 E A' (1) + 223 273 4.6683241256 127.0315576173 A2 A'' (2) + 224 135 4.7475505995 129.1874195739 A1 A' (1) + 225 136 4.8833738239 132.8833574081 A1 A' (1) + 226 274 4.8924988600 133.1316622636 E A'' (2) + 227 137 4.8924988606 133.1316622805 E A' (1) + 228 275 4.9796054081 135.5019519404 E A'' (2) + 229 138 4.9796054081 135.5019519412 E A' (1) + 230 139 4.9839604335 135.6204582073 A1 A' (1) + 231 140 5.2083640068 141.7267898747 A1 A' (1) + 232 276 5.4669843969 148.7642084649 E A'' (2) + 233 141 5.4669843969 148.7642084663 E A' (1) + 234 277 5.5216658596 150.2521667132 A2 A'' (2) + 235 142 5.5229684493 150.2876119797 A1 A' (1) + 236 278 5.5244868726 150.3289303779 A2 A'' (2) + 237 143 5.5247875561 150.3371123934 E A' (1) + 238 279 5.5247875561 150.3371123937 E A'' (2) + 239 144 5.5253748377 150.3530931378 A1 A' (1) + 240 280 5.5254920842 150.3562835756 E A'' (2) + 241 145 5.5254920842 150.3562835759 E A' (1) + 242 281 5.8538289509 159.2907839410 E A'' (2) + 243 146 5.8538289509 159.2907839411 E A' (1) + 244 147 5.9035748135 160.6444376795 A1 A' (1) + 245 282 5.9039534408 160.6547406529 A2 A'' (2) + 246 283 5.9190360857 161.0651602852 E A'' (2) + 247 148 5.9190360857 161.0651602854 E A' (1) + 248 149 5.9356863603 161.5182372935 E A' (1) + 249 284 5.9356863604 161.5182372937 E A'' (2) + 250 150 6.0513793433 164.6664034100 A1 A' (1) + 251 285 6.0838130968 165.5489707101 E A'' (2) + 252 151 6.0838130968 165.5489707113 E A' (1) + 253 286 6.7516584873 183.7219676837 E A'' (2) + 254 152 6.7516584873 183.7219676838 E A' (1) + 255 287 6.7518272359 183.7265595678 A2 A'' (2) + 256 153 6.7595883932 183.9377513925 E A' (1) + 257 288 6.7595883932 183.9377513928 E A'' (2) + 258 154 6.7620455789 184.0046148153 A1 A' (1) + 259 289 6.7684905157 184.1799904628 E A'' (2) + 260 155 6.7684905157 184.1799904630 E A' (1) + 261 290 6.7708699514 184.2447381980 E A'' (2) + 262 156 6.7708699514 184.2447381984 E A' (1) + 263 157 6.7811621818 184.5248040275 A1 A' (1) + 264 291 6.8080734892 185.2570979292 A2 A'' (2) + 265 158 6.8301543392 185.8579484058 E A' (1) + 266 292 6.8301543392 185.8579484061 E A'' (2) + 267 293 6.8788092731 187.1819164666 E A'' (2) + 268 159 6.8788092731 187.1819164667 E A' (1) + 269 160 6.9498699871 189.1155767985 A1 A' (1) + 270 161 6.9862936159 190.1067141261 A1 A' (1) + 271 294 7.0110906374 190.7814753869 E A'' (2) + 272 162 7.0110906375 190.7814753879 E A' (1) + 273 295 7.2619774640 197.6084530149 E A'' (2) + 274 163 7.2619774640 197.6084530150 E A' (1) + 275 164 7.2712933442 197.8619510017 A1 A' (1) + 276 165 7.2814250021 198.1376474313 E A' (1) + 277 296 7.2814250021 198.1376474315 E A'' (2) + 278 297 7.2903676420 198.3809890332 A2 A'' (2) + 279 298 7.2958259284 198.5295165562 E A'' (2) + 280 166 7.2958259284 198.5295165569 E A' (1) + 281 299 7.4889803046 203.7855143425 E A'' (2) + 282 167 7.4889803046 203.7855143429 E A' (1) + 283 168 7.4897251862 203.8057836029 A1 A' (1) + 284 169 7.5005020760 204.0990376828 A1 A' (1) + 285 170 7.9254283286 215.6618688580 A1 A' (1) + 286 300 7.9318520031 215.8366659277 E A'' (2) + 287 171 7.9318520033 215.8366659340 E A' (1) + 288 172 8.1079464460 220.6284393285 A1 A' (1) + 289 301 8.9753198878 244.2308706045 A2 A'' (2) + 290 173 9.0221413233 245.5049466373 A1 A' (1) + 291 302 9.0359254536 245.8800318923 E A'' (2) + 292 174 9.0359254536 245.8800318925 E A' (1) + 293 303 9.0634022523 246.6277135949 E A'' (2) + 294 175 9.0634022523 246.6277135949 E A' (1) + 295 176 9.1347455116 248.5690623772 A1 A' (1) + 296 304 9.2041870930 250.4586638728 E A'' (2) + 297 177 9.2041870931 250.4586638744 E A' (1) + 298 178 9.5925981523 261.0278661255 E A' (1) + 299 305 9.5925981523 261.0278661256 E A'' (2) + 300 306 9.8082087706 266.8949293245 A2 A'' (2) + 301 307 9.9158777464 269.8247511038 E A'' (2) + 302 179 9.9158777464 269.8247511055 E A' (1) + 303 180 10.0441783292 273.3159874543 A1 A' (1) + 304 181 10.1714526825 276.7792986775 A1 A' (1) + 305 308 14.5705606859 396.4851131760 E A'' (2) + 306 182 14.5705606859 396.4851131768 E A' (1) + 307 183 14.6320133759 398.1573258847 A1 A' (1) + 308 184 14.8804547916 404.9177605009 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.58/ 8.81 seconds. +--executable xvscf finished with status 0 in 8.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 149263799 AO integrals were read. + 174872252 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111997974 AO integrals were read. + 131899766 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 217192448 AO integrals were read. + 260281292 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3371839 1 155 5.5229684 1 + 2 -31.9129519 1 156 5.5247876 1 + 3 -27.3982936 1 157 5.5253748 1 + 4 -27.3881820 1 158 5.5254921 1 + 5 -20.6620627 1 159 5.8538290 1 + 6 -20.6589005 1 160 5.9035748 1 + 7 -20.6589004 1 161 5.9190361 1 + 8 -11.3840278 1 162 5.9356864 1 + 9 -11.3840261 1 163 6.0513793 1 + 10 -11.3838536 1 164 6.0838131 1 + 11 -4.1146797 1 165 6.7516585 1 + 12 -2.7031334 1 166 6.7595884 1 + 13 -2.6924400 1 167 6.7620456 1 + 14 -1.5094996 1 168 6.7684905 1 + 15 -1.5057517 1 169 6.7708700 1 + 16 -1.5056552 1 170 6.7811622 1 + 17 -0.8359407 1 171 6.8301543 1 + 18 -0.8055019 1 172 6.8788093 1 + 19 -0.8024214 1 173 6.9498700 1 + 20 -0.7042844 1 174 6.9862936 1 + 21 -0.6594576 1 175 7.0110906 1 + 22 -0.6463288 1 176 7.2619775 1 + 23 -0.6396663 1 177 7.2712933 1 + 24 -0.6326507 1 178 7.2814250 1 + 25 -0.6208634 1 179 7.2958259 1 + 26 -0.6021877 1 180 7.4889803 1 + 27 -0.4876366 1 181 7.4897252 1 + 28 -0.3327406 1 182 7.5005021 1 + 29 -27.3881820 2 183 7.9254283 1 + 30 -20.6589004 2 184 7.9318520 1 + 31 -11.3840261 2 185 8.1079464 1 + 32 -2.6924400 2 186 9.0221413 1 + 33 -1.5056552 2 187 9.0359255 1 + 34 -0.8055019 2 188 9.0634023 1 + 35 -0.6594576 2 189 9.1347455 1 + 36 -0.6463288 2 190 9.2041871 1 + 37 -0.6374869 2 191 9.5925982 1 + 38 -0.6326507 2 192 9.9158777 1 + 39 -0.6208634 2 193 10.0441783 1 + 40 -0.4876366 2 194 10.1714527 1 + 41 -0.3327406 2 195 14.5705607 1 + 42 0.0236806 1 196 14.6320134 1 + 43 0.0774958 1 197 14.8804548 1 + 44 0.1034146 1 198 0.1034146 2 + 45 0.1131794 1 199 0.1131794 2 + 46 0.1256389 1 200 0.1392936 2 + 47 0.1507572 1 201 0.1507572 2 + 48 0.1937993 1 202 0.1937993 2 + 49 0.2483733 1 203 0.3335080 2 + 50 0.2823947 1 204 0.3767343 2 + 51 0.3335080 1 205 0.4394498 2 + 52 0.3561495 1 206 0.4851898 2 + 53 0.3682182 1 207 0.5181758 2 + 54 0.3767343 1 208 0.5281860 2 + 55 0.4373924 1 209 0.5626107 2 + 56 0.4394498 1 210 0.6455852 2 + 57 0.4851898 1 211 0.6954175 2 + 58 0.5181758 1 212 0.7642199 2 + 59 0.5250852 1 213 0.8173772 2 + 60 0.5626107 1 214 0.8201813 2 + 61 0.5627624 1 215 0.8550328 2 + 62 0.6455852 1 216 0.8850871 2 + 63 0.6674073 1 217 0.8999269 2 + 64 0.6954175 1 218 0.9462364 2 + 65 0.7114343 1 219 0.9662386 2 + 66 0.7253805 1 220 1.0169474 2 + 67 0.7619365 1 221 1.0900890 2 + 68 0.7642199 1 222 1.1225442 2 + 69 0.8173772 1 223 1.1546037 2 + 70 0.8550328 1 224 1.2323337 2 + 71 0.8604771 1 225 1.3674950 2 + 72 0.8850871 1 226 1.4641375 2 + 73 0.9364426 1 227 1.4673152 2 + 74 0.9462364 1 228 1.6402092 2 + 75 0.9662386 1 229 1.7749330 2 + 76 1.0169474 1 230 1.7858119 2 + 77 1.0338978 1 231 1.8428059 2 + 78 1.0900890 1 232 1.8683580 2 + 79 1.1225442 1 233 1.9126601 2 + 80 1.1234710 1 234 2.1746111 2 + 81 1.2323337 1 235 2.1754356 2 + 82 1.2341384 1 236 2.2429567 2 + 83 1.2990674 1 237 2.2999176 2 + 84 1.3674950 1 238 2.3546246 2 + 85 1.4205357 1 239 2.3913223 2 + 86 1.4641375 1 240 2.4364327 2 + 87 1.4673152 1 241 2.4706514 2 + 88 1.4936865 1 242 2.5000244 2 + 89 1.5070300 1 243 2.5515493 2 + 90 1.6402092 1 244 2.7250812 2 + 91 1.7425194 1 245 2.7574542 2 + 92 1.7858119 1 246 2.7740556 2 + 93 1.8428059 1 247 2.8620225 2 + 94 1.8683580 1 248 2.8998586 2 + 95 1.9052540 1 249 2.9187712 2 + 96 1.9126601 1 250 2.9262100 2 + 97 2.1746111 1 251 2.9699913 2 + 98 2.2263155 1 252 3.0927138 2 + 99 2.2429567 1 253 3.1110593 2 + 100 2.2569034 1 254 3.1455980 2 + 101 2.2999176 1 255 3.2043622 2 + 102 2.3310105 1 256 3.2471083 2 + 103 2.3546246 1 257 3.2862810 2 + 104 2.4173767 1 258 3.3353739 2 + 105 2.4364327 1 259 3.3618694 2 + 106 2.4689089 1 260 3.3683080 2 + 107 2.4706514 1 261 3.4317959 2 + 108 2.5000244 1 262 3.4393716 2 + 109 2.5325636 1 263 3.5372489 2 + 110 2.5515493 1 264 3.7248124 2 + 111 2.7250812 1 265 3.8217580 2 + 112 2.7485717 1 266 3.9221762 2 + 113 2.7740556 1 267 3.9335250 2 + 114 2.8069824 1 268 4.0018185 2 + 115 2.8998586 1 269 4.0729260 2 + 116 2.9195260 1 270 4.6070674 2 + 117 2.9262100 1 271 4.6261859 2 + 118 2.9436041 1 272 4.6556591 2 + 119 2.9699913 1 273 4.6683241 2 + 120 3.0801622 1 274 4.8924989 2 + 121 3.0927138 1 275 4.9796054 2 + 122 3.1455980 1 276 5.4669844 2 + 123 3.2043622 1 277 5.5216659 2 + 124 3.2178618 1 278 5.5244869 2 + 125 3.2424207 1 279 5.5247876 2 + 126 3.2862810 1 280 5.5254921 2 + 127 3.3353739 1 281 5.8538290 2 + 128 3.3618694 1 282 5.9039534 2 + 129 3.3683080 1 283 5.9190361 2 + 130 3.3796427 1 284 5.9356864 2 + 131 3.4393716 1 285 6.0838131 2 + 132 3.4680458 1 286 6.7516585 2 + 133 3.5372489 1 287 6.7518272 2 + 134 3.6250850 1 288 6.7595884 2 + 135 3.7248124 1 289 6.7684905 2 + 136 3.7957931 1 290 6.7708700 2 + 137 3.8217580 1 291 6.8080735 2 + 138 3.8334170 1 292 6.8301543 2 + 139 3.9221762 1 293 6.8788093 2 + 140 3.9335250 1 294 7.0110906 2 + 141 4.0379359 1 295 7.2619775 2 + 142 4.0729260 1 296 7.2814250 2 + 143 4.1047130 1 297 7.2903676 2 + 144 4.6070674 1 298 7.2958259 2 + 145 4.6180494 1 299 7.4889803 2 + 146 4.6261859 1 300 7.9318520 2 + 147 4.6556591 1 301 8.9753199 2 + 148 4.7475506 1 302 9.0359255 2 + 149 4.8833738 1 303 9.0634023 2 + 150 4.8924989 1 304 9.2041871 2 + 151 4.9796054 1 305 9.5925982 2 + 152 4.9839604 1 306 9.8082088 2 + 153 5.2083640 1 307 9.9158777 2 + 154 5.4669844 1 308 14.5705607 2 +------------------------------------------------------------------------ + -261.33718389748736 -31.912951923704959 -27.398293568727819 -27.388181992218101 -20.662062722766617 -20.658900490935086 -20.658900366584838 -11.384027804358663 -11.384026061104846 -11.383853647672685 -4.1146796994201491 -2.7031333881560240 -2.6924399547495979 -1.5094996060281747 -1.5057516547311323 -1.5056552341096510 -0.83594065220373415 -0.80550187267433115 -0.80242144606485333 -0.70428443413311170 -0.65945757645980163 -0.64632883818944187 -0.63966629718294254 -0.63265069877114721 -0.62086340965028308 -0.60218774478015680 -0.48763664658947520 -0.33274059768783015 -27.388181992217895 -20.658900366596953 -11.384026061116694 -2.6924399547495059 -1.5056552341208596 -0.80550187268422480 -0.65945757646470016 -0.64632883818131637 -0.63748694771008718 -0.63265069877792046 -0.62086340965345066 -0.48763664657984845 -0.33274059763211317 2.3680624181463550E-002 7.7495769715085691E-002 0.10341464225314943 0.11317936979070886 0.12563894019198640 0.15075719831094728 0.19379926739765960 0.24837330125650564 0.28239471536074950 0.33350795743639705 0.35614951715871290 0.36821823560689942 0.37673425086606566 0.43739241773747783 0.43944979467187756 0.48518983203004246 0.51817575951362205 0.52508522835292415 0.56261072290246072 0.56276237259779327 0.64558523612830976 0.66740725882067720 0.69541746928574033 0.71143429637695121 0.72538050063049131 0.76193654942485967 0.76421994595997789 0.81737716647655945 0.85503275979907067 0.86047706164995996 0.88508714790098264 0.93644259559382526 0.94623637703587549 0.96623860708253662 1.0169474108970054 1.0338978335917448 1.0900889906525850 1.1225442257274985 1.1234710415831379 1.2323337240034054 1.2341384406311020 1.2990673783028577 1.3674950028474770 1.4205357048425944 1.4641375007709685 1.4673151536674314 1.4936864718573661 1.5070300473358049 1.6402091508641570 1.7425194286805077 1.7858118917966663 1.8428058563250709 1.8683580083053524 1.9052539850270029 1.9126600642062619 2.1746111155121435 2.2263155053248149 2.2429567381596027 2.2569033506786194 2.2999176067590623 2.3310104823300506 2.3546245830535226 2.4173766764806195 2.4364326839858990 2.4689089348625703 2.4706513726219708 2.5000244255044888 2.5325635596348133 2.5515493245435956 2.7250812032266651 2.7485716983409829 2.7740556393693163 2.8069823605500459 2.8998585877629175 2.9195259513131870 2.9262100217778402 2.9436041076246244 2.9699912837261269 3.0801622256716277 3.0927137844221697 3.1455979584877540 3.2043622266659919 3.2178618125771203 3.2424207074657518 3.2862809630891672 3.3353738913139832 3.3618694063945633 3.3683079574064614 3.3796427295576916 3.4393715940702196 3.4680457700101557 3.5372489448660445 3.6250849781541059 3.7248123966282298 3.7957930674745057 3.8217580436720002 3.8334170088067374 3.9221762111889502 3.9335249736207030 4.0379358539565136 4.0729260034488899 4.1047130134342487 4.6070674489884302 4.6180493561588634 4.6261858932646360 4.6556590834181435 4.7475505994988687 4.8833738239161741 4.8924988606244790 4.9796054081234917 4.9839604335322027 5.2083640067595738 5.4669843969174403 5.5229684492874282 5.5247875561298452 5.5253748377164982 5.5254920841656645 5.8538289509036856 5.9035748134558208 5.9190360856615429 5.9356863603463728 6.0513793433225880 6.0838130968128379 6.7516584873005732 6.7595883931618639 6.7620455788826970 6.7684905157376827 6.7708699513766115 6.7811621818364536 6.8301543392248449 6.8788092731347232 6.9498699870776299 6.9862936158583109 7.0110906374526980 7.2619774639971002 7.2712933441547900 7.2814250021309670 7.2958259283826683 7.4889803045787033 7.4897251862208991 7.5005020760087477 7.9254283285710363 7.9318520033063811 8.1079464459912831 9.0221413232986585 9.0359254536276232 9.0634022522691247 9.1347455115876901 9.2041870930515639 9.5925981523410773 9.9158777464253340 10.044178329218164 10.171452682463451 14.570560685894305 14.632013375868663 14.880454791611374 0.10341464225431066 0.11317936979415814 0.13929357164637390 0.15075719832482842 0.19379926738514858 0.33350795714207998 0.37673425086227258 0.43944979435363779 0.48518983202129357 0.51817575950823591 0.52818596085691716 0.56261072289557523 0.64558523489033293 0.69541746919642822 0.76421994595562570 0.81737716645505909 0.82018133423247730 0.85503275979591120 0.88508714787966558 0.89992693197768125 0.94623637703945129 0.96623860688423946 1.0169474106950611 1.0900889894767487 1.1225442250176672 1.1546037245191623 1.2323337215782042 1.3674950026937551 1.4641375007319011 1.4673151536552917 1.6402091508272112 1.7749330454850674 1.7858118917921992 1.8428058563207883 1.8683580082681392 1.9126600641543403 2.1746111153784504 2.1754355672566663 2.2429567381280164 2.2999176067597884 2.3546245830595582 2.3913223026420085 2.4364326838091981 2.4706513725685024 2.5000244255322328 2.5515493243809595 2.7250812032261220 2.7574541924258398 2.7740556391392652 2.8620225331405709 2.8998585877631129 2.9187711520071167 2.9262100216631515 2.9699912837263223 3.0927137844177794 3.1110593343335147 3.1455979584671558 3.2043622266303236 3.2471082820002501 3.2862809630718122 3.3353738912786008 3.3618694061979930 3.3683079571646282 3.4317959317379816 3.4393715940707335 3.5372489448183324 3.7248123945998177 3.8217580434820424 3.9221762111753518 3.9335249736240554 4.0018184856230139 4.0729260034238521 4.6070674489309020 4.6261858932451858 4.6556590833684899 4.6683241256062686 4.8924988600010426 4.9796054080939243 5.4669843968656178 5.5216658596347283 5.5244868725732852 5.5247875561397572 5.5254920841545676 5.8538289509020149 5.9039534407820646 5.9190360856548878 5.9356863603533982 6.0838130967663959 6.7516584872958658 6.7518272359437725 6.7595883931714367 6.7684905157319228 6.7708699513596438 6.8080734891717185 6.8301543392336193 6.8788092731306163 7.0110906374154567 7.2619774639926433 7.2814250021363600 7.2903676419927459 7.2958259283558684 7.4889803045623653 7.9318520030733231 8.9753198877955640 9.0359254536217950 9.0634022522689399 9.2041870929938963 9.5925981523449586 9.8082087706173819 9.9158777463614634 14.570560685864864 + @CHECKOUT-I, Total execution time (CPU/WALL): 2669.14/ 707.07 seconds. +--executable xvtran finished with status 0 in 707.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320359958 + PPPH 196207645 + PPHH 30070538 + PHPH 15475090 + PHHH 4750616 + HHHH 189463 + + TOTAL 567053310 + @CHECKOUT-I, Total execution time (CPU/WALL): 76.84/ 71.50 seconds. +--executable xintprc finished with status 0 in 72.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.64/ 13.75 seconds. +--executable xfillfc finished with status 0 in 13.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00120 2.00120 2.00077 2.00010 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98049 1.98035 1.98035 1.98025 1.96130 1.96126 1.96126 + 1.96021 1.94965 1.93876 1.93876 1.93810 1.93810 1.93609 1.93500 + 1.93500 1.93111 1.93005 1.93005 1.91448 1.90435 1.90435 1.87359 + 1.87359 0.12105 0.12105 0.10174 0.10174 0.08495 0.07762 0.06760 + 0.06661 0.06661 0.02749 0.02603 0.02603 0.02380 0.02354 0.02354 + 0.02123 0.01802 0.01802 0.01327 0.01283 0.01283 0.01243 0.01225 + 0.01031 0.01008 0.01008 0.00921 0.00918 0.00918 0.00898 0.00898 + 0.00867 0.00867 0.00862 0.00862 0.00845 0.00800 0.00799 0.00790 + 0.00790 0.00743 0.00708 0.00707 0.00707 0.00698 0.00698 0.00662 + 0.00662 0.00598 0.00598 0.00541 0.00541 0.00539 0.00510 0.00452 + 0.00452 0.00418 0.00384 0.00384 0.00334 0.00334 0.00333 0.00308 + 0.00307 0.00307 0.00290 0.00275 0.00275 0.00256 0.00242 0.00242 + 0.00229 0.00227 0.00227 0.00213 0.00213 0.00183 0.00174 0.00161 + 0.00161 0.00157 0.00157 0.00155 0.00143 0.00143 0.00140 0.00137 + 0.00127 0.00127 0.00116 0.00115 0.00108 0.00108 0.00107 0.00102 + 0.00102 0.00091 0.00091 0.00086 0.00086 0.00078 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00064 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00045 0.00044 0.00044 0.00042 + 0.00042 0.00042 0.00040 0.00037 0.00037 0.00037 0.00037 0.00036 + 0.00036 0.00036 0.00036 0.00035 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00022 0.00022 0.00022 0.00022 0.00022 0.00021 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00017 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2467.11/ 429.14 seconds. +--executable xdens finished with status 0 in 430.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 155.18/ 144.13 seconds. +--executable xanti finished with status 0 in 144.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2442.05/ 82.01 seconds. +--executable xbcktrn finished with status 0 in 82.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3596971689 + FE#1 y -0.0000000002 + C #2 x 1.2521016365 + C #2 y 0.0000000000 + C #3 x 0.1714298186 + C #3 y 1.3608300041 + C #3 z -2.3570267074 + C #4 x 0.0857149093 + C #4 y -1.3608300040 + O #5 x -1.6178542336 + O #5 y -0.0000000000 + O #6 x -0.1673928665 + O #6 y -1.6273191181 + O #6 z 2.8185993928 + O #7 x -0.0836964332 + O #7 y 1.6273191182 + + + FE#1 0.3596971689 -0.0000000002 0.0000000000 + C #2 1.2521016365 0.0000000000 0.0000000000 + C #3 1 0.0857149093 0.6804150020 -1.1785133537 + C #3 2 0.0857149093 0.6804150020 1.1785133537 + C #4 0.0857149093 -1.3608300040 0.0000000000 + O #5 -1.6178542336 -0.0000000000 0.0000000000 + O #6 1 -0.0836964333 -0.8136595591 1.4092996964 + O #6 2 -0.0836964333 -0.8136595591 -1.4092996964 + O #7 -0.0836964332 1.6273191182 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -43.4556295517 + FE#1 y 0.0000000083 + C #2 x 8.9452202288 + C #2 y -0.0000000009 + C #3 x -12.5379788116 + C #3 y 6.3107501505 + C #3 z -10.9305399020 + C #4 x -6.2689894074 + C #4 y -6.3107501556 + O #5 x 56.0021579556 + O #5 y 0.0000000000 + O #6 x -1.7898536087 + O #6 y 53.2247689504 + O #6 z -92.1880040437 + O #7 x -0.8949268049 + O #7 y -53.2247689528 + + + FE#1 -43.4556295517 0.0000000083 0.0000000000 + C #2 8.9452202288 -0.0000000009 0.0000000000 + C #3 1 -6.2689894058 3.1553750753 -5.4652699510 + C #3 2 -6.2689894058 3.1553750753 5.4652699510 + C #4 -6.2689894074 -6.3107501556 0.0000000000 + O #5 56.0021579556 0.0000000000 0.0000000000 + O #6 1 -0.8949268044 26.6123844752 -46.0940020218 + O #6 2 -0.8949268044 26.6123844752 46.0940020218 + O #7 -0.8949268049 -53.2247689528 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2209818887 + FE#1 y -0.0000000000 + C #2 x 0.4828941259 + C #2 y 0.0000000000 + C #3 x 0.0861473791 + C #3 y 0.5088011262 + C #3 z -0.8812694016 + C #4 x 0.0430736895 + C #4 y -0.5088011263 + O #5 x -0.7170286034 + O #5 y -0.0000000000 + O #6 x -0.0773789866 + O #6 y -0.7154075126 + O #6 z 1.2391221600 + O #7 x -0.0386894933 + O #7 y 0.7154075127 + + + FE#1 0.2209818887 -0.0000000000 0.0000000000 + C #2 0.4828941259 0.0000000000 0.0000000000 + C #3 1 0.0430736895 0.2544005631 -0.4406347008 + C #3 2 0.0430736895 0.2544005631 0.4406347008 + C #4 0.0430736895 -0.5088011263 0.0000000000 + O #5 -0.7170286034 -0.0000000000 0.0000000000 + O #6 1 -0.0386894933 -0.3577037563 0.6195610800 + O #6 2 -0.0386894933 -0.3577037563 -0.6195610800 + O #7 -0.0386894933 0.7154075127 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.96999168 -5.00722027 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.76 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 23.5371764208 + FE#1 y -0.0000000081 + C #2 x -2.0647181674 + C #2 y 0.0000000008 + C #3 x 6.3131942877 + C #3 y -1.1293885672 + C #3 z 1.9561583873 + C #4 x 3.1565971454 + C #4 y 1.1293885723 + O #5 x -31.7247079770 + O #5 y -0.0000000000 + O #6 x 0.5216388600 + O #6 y -29.9970661624 + O #6 z 51.9564426717 + O #7 x 0.2608194305 + O #7 y 29.9970661646 + + + FE#1 23.5371764208 -0.0000000081 0.0000000000 + C #2 -2.0647181674 0.0000000008 0.0000000000 + C #3 1 3.1565971438 -0.5646942836 0.9780791936 + C #3 2 3.1565971438 -0.5646942836 -0.9780791936 + C #4 3.1565971454 1.1293885723 0.0000000000 + O #5 -31.7247079770 -0.0000000000 0.0000000000 + O #6 1 0.2608194300 -14.9985330812 25.9782213358 + O #6 2 0.2608194300 -14.9985330812 -25.9782213358 + O #7 0.2608194305 29.9970661646 0.0000000000 + + + Evaluation of 2e integral derivatives required 3779.19 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0015804686 + FE#1 y 0.0000000000 + C #2 x 0.0147109910 + C #2 y -0.0000000000 + C #3 x -0.0093737524 + C #3 y 0.0065692159 + C #3 z -0.0113782157 + C #4 x -0.0046868762 + C #4 y -0.0065692159 + O #5 x -0.0063828931 + O #5 y 0.0000000000 + O #6 x 0.0027680413 + O #6 y -0.0018168011 + O #6 z 0.0031467919 + O #7 x 0.0013840207 + O #7 y 0.0018168011 + + + FE#1 0.0015804686 0.0000000000 0.0000000000 + C #2 0.0147109910 -0.0000000000 0.0000000000 + C #3 1 -0.0046868762 0.0032846079 -0.0056891079 + C #3 2 -0.0046868762 0.0032846079 0.0056891079 + C #4 -0.0046868762 -0.0065692159 0.0000000000 + O #5 -0.0063828931 0.0000000000 0.0000000000 + O #6 1 0.0013840207 -0.0009084006 0.0015733959 + O #6 2 0.0013840207 -0.0009084006 -0.0015733959 + O #7 0.0013840207 0.0018168011 0.0000000000 + + + Molecular gradient norm 0.247E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.52485921 -1.33405927 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3783.93/ 510.75 seconds. +--executable xvdint finished with status 0 in 511.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.001580468607464 0.000000000000667 0.000000000000000 + 0.014710991025019 -0.000000000002410 0.000000000000000 + -0.004686876179996 0.003284607947653 -0.005689107850247 + -0.004686876179996 0.003284607947653 0.005689107850247 + -0.004686876183507 -0.006569215893335 0.000000000000000 + -0.006382893081922 0.000000000000563 0.000000000000000 + 0.001384020664153 -0.000908400562114 0.001573395928046 + 0.001384020664153 -0.000908400562114 -0.001573395928046 + 0.001384020665266 0.001816801123563 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .38873E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.342508648597871 0.014710991024948 + [rFeCE] 3.500436710787587 0.006737166186427 + [aCAxC] 1.607587281235660 0.011661892136856 + [rFeCE] 3.500436710787587 0.006737166186427 + [aCAxC] 1.607587281235660 0.011661892136856 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.500436710787587 0.006737166186427 + [aCAxC] 1.607587281235660 0.011661892136856 + [dnC ] -2.094395102393196 -0.000000000002060 + [rFeOA] 5.513063870288625 -0.006382893081992 + [aCAxC] 1.607587281235660 0.011661892136856 + [d0 ] 0.000000000000000 0.000000000001270 + [rFeOE] 5.664661215742775 -0.001821222813941 + [aCAxO] 1.573997874391737 -0.007807019127996 + [d0 ] 0.000000000000000 0.000000000001270 + [rFeOE] 5.664661215742775 -0.001821222813941 + [aCAxO] 1.573997874391737 -0.007807019127996 + [d0 ] -0.000000000000000 0.000000000001270 + [rFeOE] 5.664661215742775 -0.001821222813941 + [aCAxO] 1.573997874391737 -0.007807019127996 + [d0 ] 0.000000000000000 0.000000000001270 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 0.972133 -0.032129 -0.015988 0.006887 0.007884 + rFeCE -0.032129 1.096164 -0.313661 -0.013283 -0.127049 + aCAxC -0.015988 -0.313661 0.868481 0.081327 0.343437 + rFeOA 0.006887 -0.013283 0.081327 0.967158 -0.022576 + rFeOE 0.007884 -0.127049 0.343437 -0.022576 1.085026 + aCAxO 0.002926 0.208481 -0.420546 -0.070220 -0.255582 + + aCAxO + rFeCA 0.002926 + rFeCE 0.208481 + aCAxC -0.420546 + rFeOA -0.070220 + rFeOE -0.255582 + aCAxO 0.526243 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.007951 0.077068 0.495700 0.720388 0.478693 + rFeCE 0.000047 0.399421 0.627793 -0.195533 -0.406621 + aCAxC 0.542396 0.611574 0.024964 -0.098930 -0.000000 + rFeOA 0.021418 -0.220167 0.395372 -0.650979 0.602974 + rFeOE 0.033954 -0.525091 0.448113 0.064711 -0.491869 + aCAxO 0.839126 -0.369197 -0.049092 0.071129 0.000000 + + 6 + rFeCA 0.013139 + rFeCE -0.492712 + aCAxC 0.566898 + rFeOA 0.086013 + rFeOE 0.525546 + aCAxO -0.389990 + The eigenvalues of the Hessian matrix: + 0.24231 0.59134 0.94297 0.97782 1.00000 1.76076 + Gradients along Hessian eigenvectors: + 0.00118 0.02811 0.01193 0.00900 0.00000 0.01073 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.03193. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0147109910 -0.0088273127 1.7687793954 1.7599520827 + rFeCE 0.0067371662 -0.0067602535 1.8523513264 1.8455910730 + aCAxC 0.0116618921 -0.9904074644 92.1079664137 91.1175589493 + rFeOA -0.0063828931 0.0057298909 2.9173877481 2.9231176390 + rFeOE -0.0018212228 0.0046840811 2.9976096081 3.0022936892 + aCAxO -0.0078070191 0.5232356862 90.1834351652 90.7066708514 +-------------------------------------------------------------------------- + Minimum force: 0.001821223 / RMS force: 0.009154326 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303722454 0.0395291612 0.0395291612 + Rotational constants (in MHz): + 910.5371393558 1185.0546046684 1185.0546046684 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.72928507 0.00000000 -0.00000000 + C 6 2.59654237 0.00000000 -0.00000000 + C 6 -0.79730789 1.74349913 -3.01982908 + C 6 -0.79730789 -3.48699827 0.00000000 + C 6 -0.79730789 1.74349913 3.01982908 + O 8 4.79460672 0.00000000 -0.00000000 + O 8 -0.79925889 2.83654066 -4.91303254 + O 8 -0.79925889 -5.67308132 0.00000000 + O 8 -0.79925889 2.83654066 4.91303254 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75995 0.00000 + C [ 3] 1.84559 2.57494 0.00000 + C [ 4] 1.84559 2.57494 3.19605 0.00000 + C [ 5] 1.84559 2.57494 3.19605 3.19605 0.00000 + O [ 6] 2.92312 1.16317 3.48730 3.48730 3.48730 + O [ 7] 3.00229 3.49879 1.15683 4.23755 4.23755 + O [ 8] 3.00229 3.49879 4.23755 1.15683 4.23755 + O [ 9] 3.00229 3.49879 4.23755 4.23755 1.15683 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.21602 0.00000 + O [ 8] 4.21602 5.19973 0.00000 + O [ 9] 4.21602 5.19973 5.19973 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303722454 0.0395291612 0.0395291612 + Rotational constants (in MHz): + 910.5371393558 1185.0546046684 1185.0546046684 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.24/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.729285073375313 0.000000000000000 -0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 579.7521353480 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.16/ 0.16 SECONDS. + @TWOEL-I, 148840762 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 216339953 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 111647287 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 476828002. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4405.19/ 189.77 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4406.44/ 190.10 seconds. +--executable xvmol finished with status 0 in 190.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.275100272411692 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.336581658943032 0.5587117786D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.343213174909124 0.2109656763D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.344106136574283 0.2698460234D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.344440466677952 0.1039196714D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.344491516836570 0.2887966598D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.344505965618282 0.3120404729D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.344509753456805 0.1175944364D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.344510771813020 0.3913625299D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.344510925589020 0.8151852270D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.344511037599204 0.9878415770D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.344511055478051 0.4729392849D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.344511056491683 0.6313087692D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.344511057721775 0.8551270070D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.344511058086482 0.1629030641D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.344511058326134 0.1658851741D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.344511058424814 0.1613888913D-04 + current occupation vector + 28 13 + 28 13 + 17 -1713.344511058427088 0.8574071874D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.344511058434819 0.2767997562D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.344511058447551 0.1910297332D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.344511058432090 0.2410457264D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.344511058472108 0.1415679918D-05 + current occupation vector + 28 13 + 28 13 + 22 -1713.344511058495755 0.7228269796D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.344511058482112 0.2967405694D-06 + current occupation vector + 28 13 + 28 13 + 24 -1713.344511058495300 0.1749059724D-06 + current occupation vector + 28 13 + 28 13 + 25 -1713.344511058417538 0.1193594952D-06 + current occupation vector + 28 13 + 28 13 + 26 -1713.344511058482112 0.3647087787D-07 + current occupation vector + 28 13 + 28 13 + 27 -1713.344511058477565 0.1239675407D-07 + current occupation vector + 28 13 + 28 13 + 28 -1713.344511058468015 0.3240866131D-07 + current occupation vector + 28 13 + 28 13 + 29 -1713.344511058478929 0.2182148950D-07 + current occupation vector + 28 13 + 28 13 + 30 -1713.344511058476655 0.1450472320D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000909 + E(SCF)= -1713.344511058456646 0.8931883677D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3434354377 -7111.5164207692 A1 A' (1) + 2 2 -31.9197381215 -868.5802320524 A1 A' (1) + 3 3 -27.4047637663 -745.7215338314 A1 A' (1) + 4 4 -27.3950373971 -745.4568658686 E A' (1) + 5 185 -27.3950373971 -745.4568658686 E A'' (2) + 6 5 -20.6615035863 -562.2280957078 A1 A' (1) + 7 6 -20.6598886049 -562.1841498294 A' (1) + 8 186 -20.6598885148 -562.1841473767 A'' (2) + 9 7 -20.6598885148 -562.1841473766 A' (1) + 10 8 -11.3896144123 -309.9271645524 A1 A' (1) + 11 9 -11.3885239172 -309.8974906706 A' (1) + 12 187 -11.3885221019 -309.8974412731 A'' (2) + 13 10 -11.3885221019 -309.8974412731 A' (1) + 14 11 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7.5660889735 A1 A' (1) + 56 203 0.3331171316 9.0645779846 E A'' (2) + 57 38 0.3331171320 9.0645779950 E A' (1) + 58 39 0.3532988883 9.6137515052 A1 A' (1) + 59 40 0.3702073066 10.0738529580 A1 A' (1) + 60 204 0.3713759316 10.1056528610 E A'' (2) + 61 41 0.3713759316 10.1056528610 E A' (1) + 62 42 0.4357492973 11.8573411959 A1 A' (1) + 63 205 0.4463302966 12.1452648236 E A'' (2) + 64 43 0.4463302970 12.1452648356 E A' (1) + 65 206 0.4824890534 13.1291946193 E A'' (2) + 66 44 0.4824890535 13.1291946214 E A' (1) + 67 207 0.5209560628 14.1759351595 E A'' (2) + 68 45 0.5209560628 14.1759351597 E A' (1) + 69 46 0.5259092530 14.3107183164 A1 A' (1) + 70 208 0.5284655981 14.3802800023 A2 A'' (2) + 71 209 0.5621689191 15.2973939939 E A'' (2) + 72 47 0.5621689191 15.2973939943 E A' (1) + 73 48 0.5663702471 15.4117179406 A1 A' (1) + 74 210 0.6364798090 17.3194961084 E A'' (2) + 75 49 0.6364798109 17.3194961621 E A' (1) + 76 50 0.6599346823 17.9577356602 A1 A' (1) + 77 211 0.6970014310 18.9663731692 E A'' (2) + 78 51 0.6970014311 18.9663731733 E A' (1) + 79 52 0.7141498215 19.4330045981 A1 A' (1) + 80 53 0.7247028519 19.7201671554 A1 A' (1) + 81 54 0.7551677376 20.5491588381 A1 A' (1) + 82 212 0.7641471807 20.7935019077 E A'' (2) + 83 55 0.7641471807 20.7935019084 E A' (1) + 84 213 0.8083544191 21.9964420223 E A'' (2) + 85 56 0.8083544192 21.9964420231 E A' (1) + 86 214 0.8192091935 22.2918154486 A2 A'' (2) + 87 215 0.8571702090 23.3247871971 E A'' (2) + 88 57 0.8571702090 23.3247871971 E A' (1) + 89 58 0.8629562809 23.4822342167 A1 A' (1) + 90 216 0.8816319616 23.9904253260 E A'' (2) + 91 59 0.8816319617 23.9904253272 E A' (1) + 92 217 0.8992783149 24.4706070107 A2 A'' (2) + 93 60 0.9164532674 24.9379612262 A1 A' (1) + 94 218 0.9477845183 25.7905279068 E A'' (2) + 95 61 0.9477845183 25.7905279073 E A' (1) + 96 219 0.9644115332 26.2429719857 E A'' (2) + 97 62 0.9644115334 26.2429719918 E A' (1) + 98 220 1.0271520153 27.9502272990 E A'' (2) + 99 63 1.0271520157 27.9502273083 E A' (1) + 100 64 1.0310368785 28.0559398010 A1 A' (1) + 101 221 1.0939119609 29.7668577747 E A'' (2) + 102 65 1.0939119630 29.7668578304 E A' (1) + 103 222 1.1065031553 30.1094815917 E A'' (2) + 104 66 1.1065031560 30.1094816101 E A' (1) + 105 67 1.1334318993 30.8422499700 A1 A' (1) + 106 223 1.1510910398 31.3227796128 A2 A'' (2) + 107 68 1.2279231997 33.4134889732 A1 A' (1) + 108 224 1.2322786876 33.5320078240 E A'' (2) + 109 69 1.2322786914 33.5320079260 E A' (1) + 110 70 1.3162657810 35.8174128218 A1 A' (1) + 111 225 1.3610073699 37.0348933537 E A'' (2) + 112 71 1.3610073700 37.0348933566 E A' (1) + 113 72 1.4053170138 38.2406200621 A1 A' (1) + 114 226 1.4598169720 39.7236393189 E A'' (2) + 115 73 1.4598169720 39.7236393203 E A' (1) + 116 227 1.4665765242 39.9075760857 E A'' (2) + 117 74 1.4665765242 39.9075760859 E A' (1) + 118 75 1.4816817851 40.3186111312 A1 A' (1) + 119 76 1.4974031439 40.7464110539 A1 A' (1) + 120 228 1.6372851096 44.5527928531 E A'' (2) + 121 77 1.6372851096 44.5527928537 E A' (1) + 122 78 1.7517661355 47.6679799399 A1 A' (1) + 123 229 1.7729069133 48.2432497507 A2 A'' (2) + 124 230 1.7844868139 48.5583548655 E A'' (2) + 125 79 1.7844868139 48.5583548656 E A' (1) + 126 231 1.8368862666 49.9842164614 E A'' (2) + 127 80 1.8368862666 49.9842164627 E A' (1) + 128 232 1.8653444661 50.7586034393 E A'' (2) + 129 81 1.8653444661 50.7586034409 E A' (1) + 130 82 1.8985707276 51.6627359807 A1 A' (1) + 131 233 1.9115369287 52.0155642499 E A'' (2) + 132 83 1.9115369288 52.0155642519 E A' (1) + 133 234 2.1671198893 58.9703301821 A2 A'' (2) + 134 235 2.1826476979 59.3928633344 E A'' (2) + 135 84 2.1826476981 59.3928633400 E A' (1) + 136 85 2.2256191212 60.5621752080 A1 A' (1) + 137 236 2.2324197682 60.7472302216 E A'' (2) + 138 86 2.2324197682 60.7472302219 E A' (1) + 139 87 2.2569109859 61.4136701368 A1 A' (1) + 140 237 2.3042988034 62.7031582086 E A'' (2) + 141 88 2.3042988034 62.7031582088 E A' (1) + 142 89 2.3352231449 63.5446523198 A1 A' (1) + 143 90 2.3493117012 63.9280214269 E A' (1) + 144 238 2.3493117012 63.9280214270 E A'' (2) + 145 239 2.3924103687 65.1007957937 A2 A'' (2) + 146 91 2.4176494706 65.7875866725 A1 A' (1) + 147 240 2.4324802973 66.1911539832 E A'' (2) + 148 92 2.4324802975 66.1911539890 E A' (1) + 149 241 2.4659362108 67.1015356714 E A'' (2) + 150 93 2.4659362108 67.1015356716 E A' (1) + 151 94 2.4738910621 67.3179981806 A1 A' (1) + 152 242 2.5031818598 68.1150413080 E A'' (2) + 153 95 2.5031818598 68.1150413083 E A' (1) + 154 96 2.5396755348 69.1080846883 A1 A' (1) + 155 243 2.5721239574 69.9910511571 E A'' (2) + 156 97 2.5721239576 69.9910511637 E A' (1) + 157 98 2.7227363959 74.0894239672 A1 A' (1) + 158 244 2.7244930741 74.1372256102 E A'' (2) + 159 99 2.7244930742 74.1372256130 E A' (1) + 160 245 2.7545319830 74.9546258766 E A'' (2) + 161 100 2.7545319832 74.9546258824 E A' (1) + 162 246 2.7628771829 75.1817103103 A2 A'' (2) + 163 101 2.7982137559 76.1432673473 A1 A' (1) + 164 247 2.8611386092 77.8555396543 A2 A'' (2) + 165 248 2.8941958082 78.7550717722 E A'' (2) + 166 102 2.8941958082 78.7550717723 E A' (1) + 167 249 2.9184061253 79.4138679920 A2 A'' (2) + 168 250 2.9266573850 79.6383961827 E A'' (2) + 169 103 2.9266573851 79.6383961866 E A' (1) + 170 104 2.9277525923 79.6681982894 A1 A' (1) + 171 105 2.9418514680 80.0518482025 A1 A' (1) + 172 251 2.9773964705 81.0190768916 E A'' (2) + 173 106 2.9773964705 81.0190768929 E A' (1) + 174 107 3.0793151377 83.7924248207 A1 A' (1) + 175 252 3.0900453012 84.0844074139 E A'' (2) + 176 108 3.0900453012 84.0844074139 E A' (1) + 177 253 3.0930860114 84.1671493455 A2 A'' (2) + 178 254 3.1468851541 85.6310984431 E A'' (2) + 179 109 3.1468851541 85.6310984443 E A' (1) + 180 255 3.1871860949 86.7277427944 E A'' (2) + 181 110 3.1871860950 86.7277427975 E A' (1) + 182 111 3.2085279904 87.3084852974 A1 A' (1) + 183 256 3.2458032184 88.3227958164 A2 A'' (2) + 184 112 3.2591647326 88.6863811014 A1 A' (1) + 185 257 3.2828307069 89.3303650040 E A'' (2) + 186 113 3.2828307070 89.3303650046 E A' (1) + 187 258 3.3371959944 90.8097196846 E A'' (2) + 188 114 3.3371959945 90.8097196872 E A' (1) + 189 259 3.3631819982 91.5168347982 E A'' (2) + 190 115 3.3631819986 91.5168348083 E A' (1) + 191 260 3.3694744994 91.6880624609 E A'' (2) + 192 116 3.3694744997 91.6880624677 E A' (1) + 193 117 3.3825228163 92.0431252134 A1 A' (1) + 194 261 3.4302933469 93.3430274357 A2 A'' (2) + 195 262 3.4352641418 93.4782896424 E A'' (2) + 196 118 3.4352641418 93.4782896425 E A' (1) + 197 119 3.4696112622 94.4129223043 A1 A' (1) + 198 263 3.5279637972 96.0007755082 E A'' (2) + 199 120 3.5279637973 96.0007755109 E A' (1) + 200 121 3.6311496446 98.8086051629 A1 A' (1) + 201 264 3.7175825985 101.1605654083 E A'' (2) + 202 122 3.7175826011 101.1605654798 E A' (1) + 203 123 3.8131130754 103.7600818428 A1 A' (1) + 204 265 3.8252519579 104.0903976272 E A'' (2) + 205 124 3.8252519580 104.0903976303 E A' (1) + 206 125 3.8262945037 104.1187667410 A1 A' (1) + 207 266 3.9149932867 106.5323833331 E A'' (2) + 208 126 3.9149932869 106.5323833374 E A' (1) + 209 267 3.9357194277 107.0963703032 E A'' (2) + 210 127 3.9357194278 107.0963703043 E A' (1) + 211 268 4.0038421985 108.9500851371 A2 A'' (2) + 212 128 4.0157420304 109.2738960259 A1 A' (1) + 213 269 4.0718885776 110.8017212459 E A'' (2) + 214 129 4.0718885776 110.8017212460 E A' (1) + 215 130 4.1024669680 111.6338015521 A1 A' (1) + 216 270 4.6020625399 125.2284882047 E A'' (2) + 217 131 4.6020625400 125.2284882056 E A' (1) + 218 132 4.6132481557 125.5328642832 A1 A' (1) + 219 271 4.6168121874 125.6298465183 E A'' (2) + 220 133 4.6168121874 125.6298465183 E A' (1) + 221 272 4.6464836025 126.4372467688 E A'' (2) + 222 134 4.6464836026 126.4372467709 E A' (1) + 223 273 4.6654354761 126.9529534683 A2 A'' (2) + 224 135 4.7412654994 129.0163933064 A1 A' (1) + 225 136 4.8527863780 132.0510306896 A1 A' (1) + 226 274 4.9034293946 133.4290972317 E A'' (2) + 227 137 4.9034293956 133.4290972577 E A' (1) + 228 275 4.9671902377 135.1641179791 E A'' (2) + 229 138 4.9671902378 135.1641179805 E A' (1) + 230 139 5.0112775136 136.3637937477 A1 A' (1) + 231 140 5.1831859899 141.0416612051 A1 A' (1) + 232 276 5.4637787903 148.6769794760 E A'' (2) + 233 141 5.4637787904 148.6769794781 E A' (1) + 234 277 5.5223277226 150.2701769190 A2 A'' (2) + 235 142 5.5237172745 150.3079885505 A1 A' (1) + 236 278 5.5239723415 150.3149292757 A2 A'' (2) + 237 143 5.5240468225 150.3169560064 E A' (1) + 238 279 5.5240468225 150.3169560064 E A'' (2) + 239 144 5.5249076292 150.3403797488 A1 A' (1) + 240 280 5.5249299137 150.3409861405 E A'' (2) + 241 145 5.5249299137 150.3409861405 E A' (1) + 242 281 5.8429586217 158.9949872452 E A'' (2) + 243 146 5.8429586217 158.9949872453 E A' (1) + 244 282 5.8898111798 160.2699101678 A2 A'' (2) + 245 147 5.9004287702 160.5588294905 A1 A' (1) + 246 283 5.9078308718 160.7602509157 E A'' (2) + 247 148 5.9078308718 160.7602509158 E A' (1) + 248 149 5.9221980329 161.1512012428 E A' (1) + 249 284 5.9221980329 161.1512012428 E A'' (2) + 250 150 6.0486251016 164.5914566823 A1 A' (1) + 251 285 6.0736376082 165.2720815902 E A'' (2) + 252 151 6.0736376083 165.2720815927 E A' (1) + 253 286 6.7384492182 183.3625251992 E A'' (2) + 254 152 6.7384492183 183.3625251995 E A' (1) + 255 287 6.7500421439 183.6779847432 E A'' (2) + 256 153 6.7500421439 183.6779847433 E A' (1) + 257 288 6.7503118290 183.6853232480 A2 A'' (2) + 258 154 6.7539205938 183.7835227322 A1 A' (1) + 259 289 6.7575980273 183.8835907846 E A'' (2) + 260 155 6.7575980273 183.8835907847 E A' (1) + 261 290 6.7663964648 184.1230084407 E A'' (2) + 262 156 6.7663964648 184.1230084407 E A' (1) + 263 157 6.7671190892 184.1426720504 A1 A' (1) + 264 291 6.7887347645 184.7308644785 A2 A'' (2) + 265 292 6.8051888257 185.1786022457 E A'' (2) + 266 158 6.8051888257 185.1786022458 E A' (1) + 267 293 6.8587156545 186.6351413071 E A'' (2) + 268 159 6.8587156545 186.6351413071 E A' (1) + 269 160 6.9123465584 188.0945123940 A1 A' (1) + 270 161 6.9392074950 188.8254356391 A1 A' (1) + 271 294 6.9814777091 189.9756666406 E A'' (2) + 272 162 6.9814777092 189.9756666429 E A' (1) + 273 295 7.2652538114 197.6976069614 E A'' (2) + 274 163 7.2652538114 197.6976069615 E A' (1) + 275 164 7.2708541795 197.8500007229 A1 A' (1) + 276 296 7.2833205356 198.1892275203 E A'' (2) + 277 165 7.2833205356 198.1892275203 E A' (1) + 278 297 7.2911872394 198.4032914136 A2 A'' (2) + 279 298 7.2939080956 198.4773296749 E A'' (2) + 280 166 7.2939080957 198.4773296755 E A' (1) + 281 167 7.4867588902 203.7250665848 A1 A' (1) + 282 299 7.4885642954 203.7741941571 E A'' (2) + 283 168 7.4885642954 203.7741941574 E A' (1) + 284 169 7.5030628355 204.1687194906 A1 A' (1) + 285 300 7.9364537478 215.9618857668 E A'' (2) + 286 170 7.9364537482 215.9618857792 E A' (1) + 287 171 7.9393064526 216.0395118124 A1 A' (1) + 288 172 8.1203792235 220.9667524040 A1 A' (1) + 289 301 8.9689907102 244.0586449250 A2 A'' (2) + 290 173 9.0226612778 245.5190953176 A1 A' (1) + 291 302 9.0314287855 245.7576713327 E A'' (2) + 292 174 9.0314287855 245.7576713329 E A' (1) + 293 303 9.0649088370 246.6687098494 E A'' (2) + 294 175 9.0649088370 246.6687098494 E A' (1) + 295 176 9.1324782071 248.5073658848 A1 A' (1) + 296 304 9.2033985756 250.4372072224 E A'' (2) + 297 177 9.2033985756 250.4372072248 E A' (1) + 298 178 9.5950364734 261.0942162152 E A' (1) + 299 305 9.5950364734 261.0942162152 E A'' (2) + 300 306 9.8129484575 267.0239027623 A2 A'' (2) + 301 307 9.9170351835 269.8562465690 E A'' (2) + 302 179 9.9170351836 269.8562465718 E A' (1) + 303 180 10.0478739691 273.4165509289 A1 A' (1) + 304 181 10.1741704724 276.8532535008 A1 A' (1) + 305 308 14.4411563182 392.9638413126 E A'' (2) + 306 182 14.4411563182 392.9638413148 E A' (1) + 307 183 14.4829736308 394.1017482400 A1 A' (1) + 308 184 14.5596107895 396.1871513491 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 208.10/ 130.18 seconds. +--executable xvscf finished with status 0 in 130.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 148840762 AO integrals were read. + 134496642 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111647287 AO integrals were read. + 106764250 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 216339953 AO integrals were read. + 210541892 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5007963 1 147 6.0736376 1 + 2 -1.5003157 1 148 6.7384492 1 + 3 -1.4987267 1 149 6.7500421 1 + 4 -0.8402191 1 150 6.7539206 1 + 5 -0.8063687 1 151 6.7575980 1 + 6 -0.8016749 1 152 6.7663965 1 + 7 -0.7054770 1 153 6.7671191 1 + 8 -0.6580302 1 154 6.8051888 1 + 9 -0.6442975 1 155 6.8587157 1 + 10 -0.6388444 1 156 6.9123466 1 + 11 -0.6327715 1 157 6.9392075 1 + 12 -0.6169348 1 158 6.9814777 1 + 13 -0.6000548 1 159 7.2652538 1 + 14 -0.4922594 1 160 7.2708542 1 + 15 -0.3377829 1 161 7.2833205 1 + 16 -1.5003157 2 162 7.2939081 1 + 17 -0.8063687 2 163 7.4867589 1 + 18 -0.6580302 2 164 7.4885643 1 + 19 -0.6442975 2 165 7.5030628 1 + 20 -0.6346822 2 166 7.9364537 1 + 21 -0.6327715 2 167 7.9393065 1 + 22 -0.6169348 2 168 8.1203792 1 + 23 -0.4922594 2 169 9.0226613 1 + 24 -0.3377829 2 170 9.0314288 1 + 25 0.0211385 1 171 9.0649088 1 + 26 0.0753255 1 172 9.1324782 1 + 27 0.1011637 1 173 9.2033986 1 + 28 0.1100861 1 174 9.5950365 1 + 29 0.1240579 1 175 9.9170352 1 + 30 0.1487701 1 176 10.0478740 1 + 31 0.1877929 1 177 10.1741705 1 + 32 0.2427585 1 178 14.4411563 1 + 33 0.2780487 1 179 14.4829736 1 + 34 0.3331171 1 180 14.5596108 1 + 35 0.3532989 1 181 0.1011637 2 + 36 0.3702073 1 182 0.1100861 2 + 37 0.3713759 1 183 0.1339492 2 + 38 0.4357493 1 184 0.1487701 2 + 39 0.4463303 1 185 0.1877929 2 + 40 0.4824891 1 186 0.3331171 2 + 41 0.5209561 1 187 0.3713759 2 + 42 0.5259093 1 188 0.4463303 2 + 43 0.5621689 1 189 0.4824891 2 + 44 0.5663702 1 190 0.5209561 2 + 45 0.6364798 1 191 0.5284656 2 + 46 0.6599347 1 192 0.5621689 2 + 47 0.6970014 1 193 0.6364798 2 + 48 0.7141498 1 194 0.6970014 2 + 49 0.7247029 1 195 0.7641472 2 + 50 0.7551677 1 196 0.8083544 2 + 51 0.7641472 1 197 0.8192092 2 + 52 0.8083544 1 198 0.8571702 2 + 53 0.8571702 1 199 0.8816320 2 + 54 0.8629563 1 200 0.8992783 2 + 55 0.8816320 1 201 0.9477845 2 + 56 0.9164533 1 202 0.9644115 2 + 57 0.9477845 1 203 1.0271520 2 + 58 0.9644115 1 204 1.0939120 2 + 59 1.0271520 1 205 1.1065032 2 + 60 1.0310369 1 206 1.1510910 2 + 61 1.0939120 1 207 1.2322787 2 + 62 1.1065032 1 208 1.3610074 2 + 63 1.1334319 1 209 1.4598170 2 + 64 1.2279232 1 210 1.4665765 2 + 65 1.2322787 1 211 1.6372851 2 + 66 1.3162658 1 212 1.7729069 2 + 67 1.3610074 1 213 1.7844868 2 + 68 1.4053170 1 214 1.8368863 2 + 69 1.4598170 1 215 1.8653445 2 + 70 1.4665765 1 216 1.9115369 2 + 71 1.4816818 1 217 2.1671199 2 + 72 1.4974031 1 218 2.1826477 2 + 73 1.6372851 1 219 2.2324198 2 + 74 1.7517661 1 220 2.3042988 2 + 75 1.7844868 1 221 2.3493117 2 + 76 1.8368863 1 222 2.3924104 2 + 77 1.8653445 1 223 2.4324803 2 + 78 1.8985707 1 224 2.4659362 2 + 79 1.9115369 1 225 2.5031819 2 + 80 2.1826477 1 226 2.5721240 2 + 81 2.2256191 1 227 2.7244931 2 + 82 2.2324198 1 228 2.7545320 2 + 83 2.2569110 1 229 2.7628772 2 + 84 2.3042988 1 230 2.8611386 2 + 85 2.3352231 1 231 2.8941958 2 + 86 2.3493117 1 232 2.9184061 2 + 87 2.4176495 1 233 2.9266574 2 + 88 2.4324803 1 234 2.9773965 2 + 89 2.4659362 1 235 3.0900453 2 + 90 2.4738911 1 236 3.0930860 2 + 91 2.5031819 1 237 3.1468852 2 + 92 2.5396755 1 238 3.1871861 2 + 93 2.5721240 1 239 3.2458032 2 + 94 2.7227364 1 240 3.2828307 2 + 95 2.7244931 1 241 3.3371960 2 + 96 2.7545320 1 242 3.3631820 2 + 97 2.7982138 1 243 3.3694745 2 + 98 2.8941958 1 244 3.4302933 2 + 99 2.9266574 1 245 3.4352641 2 + 100 2.9277526 1 246 3.5279638 2 + 101 2.9418515 1 247 3.7175826 2 + 102 2.9773965 1 248 3.8252520 2 + 103 3.0793151 1 249 3.9149933 2 + 104 3.0900453 1 250 3.9357194 2 + 105 3.1468852 1 251 4.0038422 2 + 106 3.1871861 1 252 4.0718886 2 + 107 3.2085280 1 253 4.6020625 2 + 108 3.2591647 1 254 4.6168122 2 + 109 3.2828307 1 255 4.6464836 2 + 110 3.3371960 1 256 4.6654355 2 + 111 3.3631820 1 257 4.9034294 2 + 112 3.3694745 1 258 4.9671902 2 + 113 3.3825228 1 259 5.4637788 2 + 114 3.4352641 1 260 5.5223277 2 + 115 3.4696113 1 261 5.5239723 2 + 116 3.5279638 1 262 5.5240468 2 + 117 3.6311496 1 263 5.5249299 2 + 118 3.7175826 1 264 5.8429586 2 + 119 3.8131131 1 265 5.8898112 2 + 120 3.8252520 1 266 5.9078309 2 + 121 3.8262945 1 267 5.9221980 2 + 122 3.9149933 1 268 6.0736376 2 + 123 3.9357194 1 269 6.7384492 2 + 124 4.0157420 1 270 6.7500421 2 + 125 4.0718886 1 271 6.7503118 2 + 126 4.1024670 1 272 6.7575980 2 + 127 4.6020625 1 273 6.7663965 2 + 128 4.6132482 1 274 6.7887348 2 + 129 4.6168122 1 275 6.8051888 2 + 130 4.6464836 1 276 6.8587157 2 + 131 4.7412655 1 277 6.9814777 2 + 132 4.8527864 1 278 7.2652538 2 + 133 4.9034294 1 279 7.2833205 2 + 134 4.9671902 1 280 7.2911872 2 + 135 5.0112775 1 281 7.2939081 2 + 136 5.1831860 1 282 7.4885643 2 + 137 5.4637788 1 283 7.9364537 2 + 138 5.5237173 1 284 8.9689907 2 + 139 5.5240468 1 285 9.0314288 2 + 140 5.5249076 1 286 9.0649088 2 + 141 5.5249299 1 287 9.2033986 2 + 142 5.8429586 1 288 9.5950365 2 + 143 5.9004288 1 289 9.8129485 2 + 144 5.9078309 1 290 9.9170352 2 + 145 5.9221980 1 291 14.4411563 2 + 146 6.0486251 1 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0.63647981094911033 0.65993468234279740 0.69700143114804969 0.71414982150892714 0.72470285194614004 0.75516773756136424 0.76414718071199006 0.80835441916756612 0.85717020903587549 0.86295628088880749 0.88163196168882885 0.91645326735498767 0.94778451827262666 0.96441153344047315 1.0271520156619802 1.0310368785210446 1.0939119629760303 1.1065031559593344 1.1334318993146864 1.2279231997140274 1.2322786913517436 1.3162657809536256 1.3610073700463625 1.4053170138376478 1.4598169720496623 1.4665765242176330 1.4816817851000650 1.4974031439307418 1.6372851096463534 1.7517661354873615 1.7844868139106058 1.8368862666025392 1.8653444661297611 1.8985707275981090 1.9115369287674484 2.1826476980947107 2.2256191211519298 2.2324197681894296 2.2569109858926759 2.3042988034486407 2.3352231448786993 2.3493117011812283 2.4176494706450611 2.4324802975270812 2.4659362107850464 2.4738910620991197 2.5031818598495499 2.5396755347728122 2.5721239576429364 2.7227363959452067 2.7244930742097617 2.7545319831984703 2.7982137559134341 2.8941958082240973 2.9266573851082582 2.9277525922998158 2.9418514680320285 2.9773964705108749 3.0793151376753634 3.0900453011839146 3.1468851541098397 3.1871860949729713 3.2085279904378274 3.2591647325573296 3.2828307069695541 3.3371959944987224 3.3631819986158611 3.3694744996954831 3.3825228162914147 3.4352641417876817 3.4696112621856630 3.5279637973475197 3.6311496446339637 3.7175826011045876 3.8131130754210560 3.8252519579852899 3.8262945036817020 3.9149932868675443 3.9357194277846275 4.0157420304443923 4.0718885775564644 4.1024669680002059 4.6020625399605679 4.6132481556664358 4.6168121874438182 4.6464836025530847 4.7412654994374241 4.8527863779849048 4.9034293955716413 4.9671902377644725 5.0112775136498584 5.1831859899159509 5.4637787903896946 5.5237172745339969 5.5240468224920125 5.5249076292372754 5.5249299137261243 5.8429586216965772 5.9004287702083484 5.9078308718325871 5.9221980328583639 6.0486251015935260 6.0736376083210697 6.7384492182594666 6.7500421438799245 6.7539205938420643 6.7575980273267522 6.7663964648246679 6.7671190892264370 6.8051888257103412 6.8587156545335120 6.9123465583908503 6.9392074950174001 6.9814777091756293 7.2652538114451968 7.2708541794641244 7.2833205356363333 7.2939080956651328 7.4867588902063744 7.4885642953912850 7.5030628354827975 7.9364537482221387 7.9393064526207944 8.1203792234978049 9.0226612777652289 9.0314287855320146 9.0649088369905204 9.1324782070737847 9.2033985756419003 9.5950364734192153 9.9170351835833053 10.047873969130292 10.174170472376380 14.441156318233007 14.482973630809191 14.559610789546939 0.10116371196338630 0.11008614278862969 0.13394922205096932 0.14877008359125782 0.18779288664317745 0.33311713158222295 0.37137593162594507 0.44633029659144080 0.48248905343451198 0.52095606280502693 0.52846559805076510 0.56216891912471356 0.63647980897413337 0.69700143099702239 0.76414718068695531 0.80835441913873185 0.81920919348173238 0.85717020903415142 0.88163196164375901 0.89927831492291133 0.94778451825369892 0.96441153321344353 1.0271520153203630 1.0939119609302157 1.1065031552837330 1.1510910398186571 1.2322786876027259 1.3610073699430019 1.4598169719996008 1.4665765242096742 1.6372851096235397 1.7729069133136675 1.7844868139085781 1.8368862665532903 1.8653444660711880 1.9115369286920847 2.1671198893232644 2.1826476978893292 2.2324197681753635 2.3042988034421801 2.3493117011816849 2.3924103687305966 2.4324802973152035 2.4659362107776071 2.5031818598374329 2.5721239574001311 2.7244930741081745 2.7545319829844548 2.7628771828736327 2.8611386091550783 2.8941958082219101 2.9184061252822877 2.9266573849640629 2.9773964704647153 3.0900453011831908 3.0930860114042829 3.1468851540664198 3.1871860948596509 3.2458032183842276 3.2828307069461586 3.3371959944024261 3.3631819982430846 3.3694744994447192 3.4302933468544734 3.4352641417859808 3.5279637972451856 3.7175825984760302 3.8252519578686748 3.9149932867100654 3.9357194277451666 4.0038421985234782 4.0718885775539340 4.6020625399263579 4.6168121874426395 4.6464836024770788 4.6654354761053742 4.9034293946162704 4.9671902377113941 5.4637787903130164 5.5223277225585168 5.5239723415058606 5.5240468224926644 5.5249299137258134 5.8429586216904275 5.8898111798225861 5.9078308718307628 5.9221980328584571 6.0736376082304870 6.7384492182498938 6.7500421438785425 6.7503118289831328 6.7575980273249385 6.7663964648215025 6.7887347645292699 6.8051888257076154 6.8587156545324230 6.9814777090912816 7.2652538114381500 7.2833205356351378 7.2911872394404886 7.2939080956425144 7.4885642953777802 7.9364537477631556 8.9689907101534612 9.0314287855256374 9.0649088369898578 9.2033985755543899 9.5950364734197020 9.8129484575318919 9.9170351834811061 14.441156318151606 + @CHECKOUT-I, Total execution time (CPU/WALL): 2410.65/ 641.66 seconds. +--executable xvtran finished with status 0 in 641.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320358545 + PPPH 114785398 + PPHH 10286858 + PHPH 5383864 + PHHH 965244 + HHHH 22875 + + TOTAL 451802784 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.344511058457 a.u. + E2(AA) = -0.311446354378 a.u. + E2(AB) = -1.470436610403 a.u. + E2(TOT) = -2.093329319160 a.u. + Total MP2 energy = -1715.437840377617 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.08209 [ 24 24 184 184]-0.08209 [ 24 15 184 30]-0.05868 +[ 15 24 30 184]-0.05868 [ 23 15 182 30]-0.04263 [ 15 23 30 182]-0.04263 +[ 24 14 184 28]-0.04263 [ 14 24 28 184]-0.04263 [ 15 14 30 28]-0.03926 +[ 14 15 28 30]-0.03926 [ 24 23 184 182]-0.03926 [ 23 24 182 184]-0.03926 +[ 23 23 182 182]-0.03592 [ 14 14 28 28]-0.03592 [ 23 15 181 30] 0.03153 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7122833028. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 79.01/ 66.40 seconds. +--executable xintprc finished with status 0 in 66.87 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.093329319160 a.u. + The total correlation energy is -1.702537476507 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.84243170E-01. + Largest element of DIIS residual : 0.84243170E-01. + The total correlation energy is -2.040296676973 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.79233750E-01. + Largest element of DIIS residual : -0.19772216E-01. + The total correlation energy is -1.901282918395 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.34012649E-01. + Largest element of DIIS residual : 0.15349029E-01. + The total correlation energy is -1.903490120690 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10348701E-01. + Largest element of DIIS residual : 0.73854212E-02. + The total correlation energy is -1.922230094692 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38056218E-02. + Largest element of DIIS residual : 0.34721822E-02. + The total correlation energy is -1.923738265679 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35108870E-02. + Largest element of DIIS residual : 0.24873873E-02. + The total correlation energy is -1.924447056236 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14859063E-02. + Largest element of DIIS residual : -0.82270368E-03. + The total correlation energy is -1.926243812654 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.82023758E-03. + Largest element of DIIS residual : 0.32266840E-03. + The total correlation energy is -1.925802908044 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24464406E-03. + Largest element of DIIS residual : 0.15208353E-03. + The total correlation energy is -1.925711212130 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.15029078E-03. + Largest element of DIIS residual : 0.11862670E-03. + The total correlation energy is -1.925855920945 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.70682016E-04. + Largest element of DIIS residual : 0.65860064E-04. + The total correlation energy is -1.925766778936 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.49593199E-04. + Largest element of DIIS residual : 0.31901009E-04. + The total correlation energy is -1.925813675406 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.21454398E-04. + Largest element of DIIS residual : 0.18412473E-04. + The total correlation energy is -1.925823666949 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.12569762E-04. + Largest element of DIIS residual : 0.83773999E-05. + The total correlation energy is -1.925814013231 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.11085562E-04. + Largest element of DIIS residual : 0.63337668E-05. + The total correlation energy is -1.925817992139 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.40919540E-05. + Largest element of DIIS residual : -0.20315211E-05. + The total correlation energy is -1.925821930512 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.28681873E-05. + Largest element of DIIS residual : -0.14668273E-05. + The total correlation energy is -1.925818775349 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.18096449E-05. + Largest element of DIIS residual : -0.14011592E-05. + The total correlation energy is -1.925820918687 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.97608186E-06. + Largest element of DIIS residual : -0.10628699E-05. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.925820446990 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 182 ] 0.09738 [ 14 28 ] 0.09738 [ 14 27 ]-0.08125 +[ 23 181 ]-0.08125 [ 13 33 ] 0.07739 [ 13 25 ]-0.06695 +[ 13 38 ] 0.05998 [ 13 32 ] 0.05748 [ 18 182 ]-0.05511 +[ 8 28 ]-0.05511 [ 20 183 ] 0.04643 [ 10 32 ] 0.04368 +[ 13 35 ]-0.04279 [ 13 29 ] 0.04151 [ 10 33 ] 0.04144 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2997545258. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05969 [ 24 24 184 184]-0.05969 [ 23 23 182 182]-0.03437 +[ 14 14 28 28]-0.03437 [ 24 15 184 30]-0.03001 [ 15 24 30 184]-0.03001 +[ 23 15 182 30]-0.02799 [ 15 23 30 182]-0.02799 [ 24 14 184 28]-0.02799 +[ 14 24 28 184]-0.02799 [ 20 20 183 183]-0.02688 [ 8 8 31 31]-0.02503 +[ 18 18 185 185]-0.02503 [ 12 12 31 31]-0.02473 [ 22 22 185 185]-0.02473 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6923205957. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.093329319160 -1715.437840377617 DIIS + 1 -1.702537476507 -1715.047048534963 DIIS + 2 -2.040296676973 -1715.384807735430 DIIS + 3 -1.901282918395 -1715.245793976851 DIIS + 4 -1.903490120690 -1715.248001179147 DIIS + 5 -1.922230094692 -1715.266741153149 DIIS + 6 -1.923738265679 -1715.268249324136 DIIS + 7 -1.924447056236 -1715.268958114692 DIIS + 8 -1.926243812654 -1715.270754871111 DIIS + 9 -1.925802908044 -1715.270313966501 DIIS + 10 -1.925711212130 -1715.270222270586 DIIS + 11 -1.925855920945 -1715.270366979402 DIIS + 12 -1.925766778936 -1715.270277837393 DIIS + 13 -1.925813675406 -1715.270324733862 DIIS + 14 -1.925823666949 -1715.270334725406 DIIS + 15 -1.925814013231 -1715.270325071688 DIIS + 16 -1.925817992139 -1715.270329050596 DIIS + 17 -1.925821930512 -1715.270332988969 DIIS + 18 -1.925818775349 -1715.270329833806 DIIS + 19 -1.925820446990 -1715.270331505447 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.270331505447 + E(CCSD + T(CCSD)) = -1715.435099796020 + E(CCSD(T)) = -1715.402244718945 + @CHECKOUT-I, Total execution time (CPU/WALL): 308518.82/ 11342.86 seconds. +--executable xvcc finished with status 0 in 11343.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.55624966E-01. + Largest element of DIIS residual : -0.55624966E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.56034820E-01. + Largest element of DIIS residual : 0.69658391E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66654438E-02. + Largest element of DIIS residual : 0.27507721E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15107583E-02. + Largest element of DIIS residual : -0.17953056E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.77122796E-03. + Largest element of DIIS residual : 0.62021264E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.55823513E-03. + Largest element of DIIS residual : -0.46150646E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.18907538E-03. + Largest element of DIIS residual : 0.13193016E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.12281258E-03. + Largest element of DIIS residual : -0.85256878E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.36444100E-04. + Largest element of DIIS residual : -0.35631999E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.26716634E-04. + Largest element of DIIS residual : -0.22672411E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.15635862E-04. + Largest element of DIIS residual : -0.12355869E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.58358281E-05. + Largest element of DIIS residual : -0.40264797E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.48853132E-05. + Largest element of DIIS residual : -0.38096175E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.21506886E-05. + Largest element of DIIS residual : 0.22061619E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13769236E-05. + Largest element of DIIS residual : -0.14915673E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.95493989E-06. + Largest element of DIIS residual : 0.69817129E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9252.32/ 588.00 seconds. +--executable xlambda finished with status 0 in 588.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.021 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.344511058456646 0.0000000000D+00 + + + calling reload -8966595287805 -8966595288113 -8966595168171 -8966595073307 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000909 + E(SCF)= -1713.344511058456646 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3434354377 -7111.5164207692 A1 A' (1) + 2 2 -31.9197381215 -868.5802320524 A1 A' (1) + 3 3 -27.4047637663 -745.7215338314 A1 A' (1) + 4 4 -27.3950373971 -745.4568658686 E A' (1) + 5 185 -27.3950373971 -745.4568658686 E A'' (2) + 6 5 -20.6615035863 -562.2280957078 A1 A' (1) + 7 6 -20.6598886049 -562.1841498294 A' (1) + 8 186 -20.6598885148 -562.1841473767 A'' (2) + 9 7 -20.6598885148 -562.1841473766 A' (1) + 10 8 -11.3896144123 -309.9271645524 A1 A' (1) + 11 9 -11.3885239172 -309.8974906706 A' (1) + 12 187 -11.3885221019 -309.8974412731 A'' (2) + 13 10 -11.3885221019 -309.8974412731 A' (1) + 14 11 -4.1211416568 -112.1419656678 A1 A' (1) + 15 12 -2.7095743567 -73.7312666710 A1 A' (1) + 16 13 -2.6989105507 -73.4410897581 E A' (1) + 17 188 -2.6989105507 -73.4410897581 E A'' (2) + 18 14 -1.5007962545 -40.8387422877 A1 A' (1) + 19 189 -1.5003157384 -40.8256667774 E A'' (2) + 20 15 -1.5003157384 -40.8256667774 E A' (1) + 21 16 -1.4987267220 -40.7824274429 A1 A' (1) + 22 17 -0.8402191067 -22.8635242526 A1 A' (1) + 23 190 -0.8063687300 -21.9424086739 E A'' (2) + 24 18 -0.8063687300 -21.9424086739 E A' (1) + 25 19 -0.8016749281 -21.8146838312 A1 A' (1) + 26 20 -0.7054770397 -19.1970062074 A1 A' (1) + 27 191 -0.6580302095 -17.9059123200 E A'' (2) + 28 21 -0.6580302095 -17.9059123200 E A' (1) + 29 22 -0.6442975102 -17.5322265731 E A' (1) + 30 192 -0.6442975102 -17.5322265731 E A'' (2) + 31 23 -0.6388444046 -17.3838400273 A1 A' (1) + 32 193 -0.6346821619 -17.2705796439 A2 A'' (2) + 33 194 -0.6327715163 -17.2185883356 E A'' (2) + 34 24 -0.6327715163 -17.2185883356 E A' (1) + 35 195 -0.6169348183 -16.7876498744 E A'' (2) + 36 25 -0.6169348183 -16.7876498744 E A' (1) + 37 26 -0.6000548140 -16.3283216041 A1 A' (1) + 38 27 -0.4922594306 -13.3950600996 E A' (1) + 39 196 -0.4922594306 -13.3950600995 E A'' (2) + 40 28 -0.3377828515 -9.1915386771 E A' (1) + 41 197 -0.3377828515 -9.1915386769 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0211385060 0.5752079904 A1 A' (1) + 43 30 0.0753254870 2.0497107061 A1 A' (1) + 44 198 0.1011637120 2.7528045524 E A'' (2) + 45 31 0.1011637120 2.7528045525 E A' (1) + 46 32 0.1100861428 2.9955962384 E A' (1) + 47 199 0.1100861428 2.9955962384 E A'' (2) + 48 33 0.1240579183 3.3757875793 A1 A' (1) + 49 200 0.1339492221 3.6449436374 A2 A'' (2) + 50 201 0.1487700836 4.0482397831 E A'' (2) + 51 34 0.1487700836 4.0482397834 E A' (1) + 52 202 0.1877928866 5.1101042382 E A'' (2) + 53 35 0.1877928867 5.1101042386 E A' (1) + 54 36 0.2427584681 6.6057937503 A1 A' (1) + 55 37 0.2780486704 7.5660889735 A1 A' (1) + 56 203 0.3331171316 9.0645779846 E A'' (2) + 57 38 0.3331171320 9.0645779950 E A' (1) + 58 39 0.3532988883 9.6137515052 A1 A' (1) + 59 40 0.3702073066 10.0738529580 A1 A' (1) + 60 204 0.3713759316 10.1056528610 E A'' (2) + 61 41 0.3713759316 10.1056528610 E A' (1) + 62 42 0.4357492973 11.8573411959 A1 A' (1) + 63 205 0.4463302966 12.1452648236 E A'' (2) + 64 43 0.4463302970 12.1452648356 E A' (1) + 65 206 0.4824890534 13.1291946193 E A'' (2) + 66 44 0.4824890535 13.1291946214 E A' (1) + 67 207 0.5209560628 14.1759351595 E A'' (2) + 68 45 0.5209560628 14.1759351597 E A' (1) + 69 46 0.5259092530 14.3107183164 A1 A' (1) + 70 208 0.5284655981 14.3802800023 A2 A'' (2) + 71 209 0.5621689191 15.2973939939 E A'' (2) + 72 47 0.5621689191 15.2973939943 E A' (1) + 73 48 0.5663702471 15.4117179406 A1 A' (1) + 74 210 0.6364798090 17.3194961084 E A'' (2) + 75 49 0.6364798109 17.3194961621 E A' (1) + 76 50 0.6599346823 17.9577356602 A1 A' (1) + 77 211 0.6970014310 18.9663731692 E A'' (2) + 78 51 0.6970014311 18.9663731733 E A' (1) + 79 52 0.7141498215 19.4330045981 A1 A' (1) + 80 53 0.7247028519 19.7201671554 A1 A' (1) + 81 54 0.7551677376 20.5491588381 A1 A' (1) + 82 212 0.7641471807 20.7935019077 E A'' (2) + 83 55 0.7641471807 20.7935019084 E A' (1) + 84 213 0.8083544191 21.9964420223 E A'' (2) + 85 56 0.8083544192 21.9964420231 E A' (1) + 86 214 0.8192091935 22.2918154486 A2 A'' (2) + 87 215 0.8571702090 23.3247871971 E A'' (2) + 88 57 0.8571702090 23.3247871971 E A' (1) + 89 58 0.8629562809 23.4822342167 A1 A' (1) + 90 216 0.8816319616 23.9904253260 E A'' (2) + 91 59 0.8816319617 23.9904253272 E A' (1) + 92 217 0.8992783149 24.4706070107 A2 A'' (2) + 93 60 0.9164532674 24.9379612262 A1 A' (1) + 94 218 0.9477845183 25.7905279068 E A'' (2) + 95 61 0.9477845183 25.7905279073 E A' (1) + 96 219 0.9644115332 26.2429719857 E A'' (2) + 97 62 0.9644115334 26.2429719918 E A' (1) + 98 220 1.0271520153 27.9502272990 E A'' (2) + 99 63 1.0271520157 27.9502273083 E A' (1) + 100 64 1.0310368785 28.0559398010 A1 A' (1) + 101 221 1.0939119609 29.7668577747 E A'' (2) + 102 65 1.0939119630 29.7668578304 E A' (1) + 103 222 1.1065031553 30.1094815917 E A'' (2) + 104 66 1.1065031560 30.1094816101 E A' (1) + 105 67 1.1334318993 30.8422499700 A1 A' (1) + 106 223 1.1510910398 31.3227796128 A2 A'' (2) + 107 68 1.2279231997 33.4134889732 A1 A' (1) + 108 224 1.2322786876 33.5320078240 E A'' (2) + 109 69 1.2322786914 33.5320079260 E A' (1) + 110 70 1.3162657810 35.8174128218 A1 A' (1) + 111 225 1.3610073699 37.0348933537 E A'' (2) + 112 71 1.3610073700 37.0348933566 E A' (1) + 113 72 1.4053170138 38.2406200621 A1 A' (1) + 114 226 1.4598169720 39.7236393189 E A'' (2) + 115 73 1.4598169720 39.7236393203 E A' (1) + 116 227 1.4665765242 39.9075760857 E A'' (2) + 117 74 1.4665765242 39.9075760859 E A' (1) + 118 75 1.4816817851 40.3186111312 A1 A' (1) + 119 76 1.4974031439 40.7464110539 A1 A' (1) + 120 228 1.6372851096 44.5527928531 E A'' (2) + 121 77 1.6372851096 44.5527928537 E A' (1) + 122 78 1.7517661355 47.6679799399 A1 A' (1) + 123 229 1.7729069133 48.2432497507 A2 A'' (2) + 124 230 1.7844868139 48.5583548655 E A'' (2) + 125 79 1.7844868139 48.5583548656 E A' (1) + 126 231 1.8368862666 49.9842164614 E A'' (2) + 127 80 1.8368862666 49.9842164627 E A' (1) + 128 232 1.8653444661 50.7586034393 E A'' (2) + 129 81 1.8653444661 50.7586034409 E A' (1) + 130 82 1.8985707276 51.6627359807 A1 A' (1) + 131 233 1.9115369287 52.0155642499 E A'' (2) + 132 83 1.9115369288 52.0155642519 E A' (1) + 133 234 2.1671198893 58.9703301821 A2 A'' (2) + 134 235 2.1826476979 59.3928633344 E A'' (2) + 135 84 2.1826476981 59.3928633400 E A' (1) + 136 85 2.2256191212 60.5621752080 A1 A' (1) + 137 236 2.2324197682 60.7472302216 E A'' (2) + 138 86 2.2324197682 60.7472302219 E A' (1) + 139 87 2.2569109859 61.4136701368 A1 A' (1) + 140 237 2.3042988034 62.7031582086 E A'' (2) + 141 88 2.3042988034 62.7031582088 E A' (1) + 142 89 2.3352231449 63.5446523198 A1 A' (1) + 143 90 2.3493117012 63.9280214269 E A' (1) + 144 238 2.3493117012 63.9280214270 E A'' (2) + 145 239 2.3924103687 65.1007957937 A2 A'' (2) + 146 91 2.4176494706 65.7875866725 A1 A' (1) + 147 240 2.4324802973 66.1911539832 E A'' (2) + 148 92 2.4324802975 66.1911539890 E A' (1) + 149 241 2.4659362108 67.1015356714 E A'' (2) + 150 93 2.4659362108 67.1015356716 E A' (1) + 151 94 2.4738910621 67.3179981806 A1 A' (1) + 152 242 2.5031818598 68.1150413080 E A'' (2) + 153 95 2.5031818598 68.1150413083 E A' (1) + 154 96 2.5396755348 69.1080846883 A1 A' (1) + 155 243 2.5721239574 69.9910511571 E A'' (2) + 156 97 2.5721239576 69.9910511637 E A' (1) + 157 98 2.7227363959 74.0894239672 A1 A' (1) + 158 244 2.7244930741 74.1372256102 E A'' (2) + 159 99 2.7244930742 74.1372256130 E A' (1) + 160 245 2.7545319830 74.9546258766 E A'' (2) + 161 100 2.7545319832 74.9546258824 E A' (1) + 162 246 2.7628771829 75.1817103103 A2 A'' (2) + 163 101 2.7982137559 76.1432673473 A1 A' (1) + 164 247 2.8611386092 77.8555396543 A2 A'' (2) + 165 248 2.8941958082 78.7550717722 E A'' (2) + 166 102 2.8941958082 78.7550717723 E A' (1) + 167 249 2.9184061253 79.4138679920 A2 A'' (2) + 168 250 2.9266573850 79.6383961827 E A'' (2) + 169 103 2.9266573851 79.6383961866 E A' (1) + 170 104 2.9277525923 79.6681982894 A1 A' (1) + 171 105 2.9418514680 80.0518482025 A1 A' (1) + 172 251 2.9773964705 81.0190768916 E A'' (2) + 173 106 2.9773964705 81.0190768929 E A' (1) + 174 107 3.0793151377 83.7924248207 A1 A' (1) + 175 252 3.0900453012 84.0844074139 E A'' (2) + 176 108 3.0900453012 84.0844074139 E A' (1) + 177 253 3.0930860114 84.1671493455 A2 A'' (2) + 178 254 3.1468851541 85.6310984431 E A'' (2) + 179 109 3.1468851541 85.6310984443 E A' (1) + 180 255 3.1871860949 86.7277427944 E A'' (2) + 181 110 3.1871860950 86.7277427975 E A' (1) + 182 111 3.2085279904 87.3084852974 A1 A' (1) + 183 256 3.2458032184 88.3227958164 A2 A'' (2) + 184 112 3.2591647326 88.6863811014 A1 A' (1) + 185 257 3.2828307069 89.3303650040 E A'' (2) + 186 113 3.2828307070 89.3303650046 E A' (1) + 187 258 3.3371959944 90.8097196846 E A'' (2) + 188 114 3.3371959945 90.8097196872 E A' (1) + 189 259 3.3631819982 91.5168347982 E A'' (2) + 190 115 3.3631819986 91.5168348083 E A' (1) + 191 260 3.3694744994 91.6880624609 E A'' (2) + 192 116 3.3694744997 91.6880624677 E A' (1) + 193 117 3.3825228163 92.0431252134 A1 A' (1) + 194 261 3.4302933469 93.3430274357 A2 A'' (2) + 195 262 3.4352641418 93.4782896424 E A'' (2) + 196 118 3.4352641418 93.4782896425 E A' (1) + 197 119 3.4696112622 94.4129223043 A1 A' (1) + 198 263 3.5279637972 96.0007755082 E A'' (2) + 199 120 3.5279637973 96.0007755109 E A' (1) + 200 121 3.6311496446 98.8086051629 A1 A' (1) + 201 264 3.7175825985 101.1605654083 E A'' (2) + 202 122 3.7175826011 101.1605654798 E A' (1) + 203 123 3.8131130754 103.7600818428 A1 A' (1) + 204 265 3.8252519579 104.0903976272 E A'' (2) + 205 124 3.8252519580 104.0903976303 E A' (1) + 206 125 3.8262945037 104.1187667410 A1 A' (1) + 207 266 3.9149932867 106.5323833331 E A'' (2) + 208 126 3.9149932869 106.5323833374 E A' (1) + 209 267 3.9357194277 107.0963703032 E A'' (2) + 210 127 3.9357194278 107.0963703043 E A' (1) + 211 268 4.0038421985 108.9500851371 A2 A'' (2) + 212 128 4.0157420304 109.2738960259 A1 A' (1) + 213 269 4.0718885776 110.8017212459 E A'' (2) + 214 129 4.0718885776 110.8017212460 E A' (1) + 215 130 4.1024669680 111.6338015521 A1 A' (1) + 216 270 4.6020625399 125.2284882047 E A'' (2) + 217 131 4.6020625400 125.2284882056 E A' (1) + 218 132 4.6132481557 125.5328642832 A1 A' (1) + 219 271 4.6168121874 125.6298465183 E A'' (2) + 220 133 4.6168121874 125.6298465183 E A' (1) + 221 272 4.6464836025 126.4372467688 E A'' (2) + 222 134 4.6464836026 126.4372467709 E A' (1) + 223 273 4.6654354761 126.9529534683 A2 A'' (2) + 224 135 4.7412654994 129.0163933064 A1 A' (1) + 225 136 4.8527863780 132.0510306896 A1 A' (1) + 226 274 4.9034293946 133.4290972317 E A'' (2) + 227 137 4.9034293956 133.4290972577 E A' (1) + 228 275 4.9671902377 135.1641179791 E A'' (2) + 229 138 4.9671902378 135.1641179805 E A' (1) + 230 139 5.0112775136 136.3637937477 A1 A' (1) + 231 140 5.1831859899 141.0416612051 A1 A' (1) + 232 276 5.4637787903 148.6769794760 E A'' (2) + 233 141 5.4637787904 148.6769794781 E A' (1) + 234 277 5.5223277226 150.2701769190 A2 A'' (2) + 235 142 5.5237172745 150.3079885505 A1 A' (1) + 236 278 5.5239723415 150.3149292757 A2 A'' (2) + 237 143 5.5240468225 150.3169560064 E A' (1) + 238 279 5.5240468225 150.3169560064 E A'' (2) + 239 144 5.5249076292 150.3403797488 A1 A' (1) + 240 280 5.5249299137 150.3409861405 E A'' (2) + 241 145 5.5249299137 150.3409861405 E A' (1) + 242 281 5.8429586217 158.9949872452 E A'' (2) + 243 146 5.8429586217 158.9949872453 E A' (1) + 244 282 5.8898111798 160.2699101678 A2 A'' (2) + 245 147 5.9004287702 160.5588294905 A1 A' (1) + 246 283 5.9078308718 160.7602509157 E A'' (2) + 247 148 5.9078308718 160.7602509158 E A' (1) + 248 149 5.9221980329 161.1512012428 E A' (1) + 249 284 5.9221980329 161.1512012428 E A'' (2) + 250 150 6.0486251016 164.5914566823 A1 A' (1) + 251 285 6.0736376082 165.2720815902 E A'' (2) + 252 151 6.0736376083 165.2720815927 E A' (1) + 253 286 6.7384492182 183.3625251992 E A'' (2) + 254 152 6.7384492183 183.3625251995 E A' (1) + 255 287 6.7500421439 183.6779847432 E A'' (2) + 256 153 6.7500421439 183.6779847433 E A' (1) + 257 288 6.7503118290 183.6853232480 A2 A'' (2) + 258 154 6.7539205938 183.7835227322 A1 A' (1) + 259 289 6.7575980273 183.8835907846 E A'' (2) + 260 155 6.7575980273 183.8835907847 E A' (1) + 261 290 6.7663964648 184.1230084407 E A'' (2) + 262 156 6.7663964648 184.1230084407 E A' (1) + 263 157 6.7671190892 184.1426720504 A1 A' (1) + 264 291 6.7887347645 184.7308644785 A2 A'' (2) + 265 292 6.8051888257 185.1786022457 E A'' (2) + 266 158 6.8051888257 185.1786022458 E A' (1) + 267 293 6.8587156545 186.6351413071 E A'' (2) + 268 159 6.8587156545 186.6351413071 E A' (1) + 269 160 6.9123465584 188.0945123940 A1 A' (1) + 270 161 6.9392074950 188.8254356391 A1 A' (1) + 271 294 6.9814777091 189.9756666406 E A'' (2) + 272 162 6.9814777092 189.9756666429 E A' (1) + 273 295 7.2652538114 197.6976069614 E A'' (2) + 274 163 7.2652538114 197.6976069615 E A' (1) + 275 164 7.2708541795 197.8500007229 A1 A' (1) + 276 296 7.2833205356 198.1892275203 E A'' (2) + 277 165 7.2833205356 198.1892275203 E A' (1) + 278 297 7.2911872394 198.4032914136 A2 A'' (2) + 279 298 7.2939080956 198.4773296749 E A'' (2) + 280 166 7.2939080957 198.4773296755 E A' (1) + 281 167 7.4867588902 203.7250665848 A1 A' (1) + 282 299 7.4885642954 203.7741941571 E A'' (2) + 283 168 7.4885642954 203.7741941574 E A' (1) + 284 169 7.5030628355 204.1687194906 A1 A' (1) + 285 300 7.9364537478 215.9618857668 E A'' (2) + 286 170 7.9364537482 215.9618857792 E A' (1) + 287 171 7.9393064526 216.0395118124 A1 A' (1) + 288 172 8.1203792235 220.9667524040 A1 A' (1) + 289 301 8.9689907102 244.0586449250 A2 A'' (2) + 290 173 9.0226612778 245.5190953176 A1 A' (1) + 291 302 9.0314287855 245.7576713327 E A'' (2) + 292 174 9.0314287855 245.7576713329 E A' (1) + 293 303 9.0649088370 246.6687098494 E A'' (2) + 294 175 9.0649088370 246.6687098494 E A' (1) + 295 176 9.1324782071 248.5073658848 A1 A' (1) + 296 304 9.2033985756 250.4372072224 E A'' (2) + 297 177 9.2033985756 250.4372072248 E A' (1) + 298 178 9.5950364734 261.0942162152 E A' (1) + 299 305 9.5950364734 261.0942162152 E A'' (2) + 300 306 9.8129484575 267.0239027623 A2 A'' (2) + 301 307 9.9170351835 269.8562465690 E A'' (2) + 302 179 9.9170351836 269.8562465718 E A' (1) + 303 180 10.0478739691 273.4165509289 A1 A' (1) + 304 181 10.1741704724 276.8532535008 A1 A' (1) + 305 308 14.4411563182 392.9638413126 E A'' (2) + 306 182 14.4411563182 392.9638413148 E A' (1) + 307 183 14.4829736308 394.1017482400 A1 A' (1) + 308 184 14.5596107895 396.1871513491 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.35/ 8.60 seconds. +--executable xvscf finished with status 0 in 8.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 148840762 AO integrals were read. + 174866018 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111647287 AO integrals were read. + 131896073 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 216339953 AO integrals were read. + 260270225 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3434354 1 155 5.5237173 1 + 2 -31.9197381 1 156 5.5240468 1 + 3 -27.4047638 1 157 5.5249076 1 + 4 -27.3950374 1 158 5.5249299 1 + 5 -20.6615036 1 159 5.8429586 1 + 6 -20.6598886 1 160 5.9004288 1 + 7 -20.6598885 1 161 5.9078309 1 + 8 -11.3896144 1 162 5.9221980 1 + 9 -11.3885239 1 163 6.0486251 1 + 10 -11.3885221 1 164 6.0736376 1 + 11 -4.1211417 1 165 6.7384492 1 + 12 -2.7095744 1 166 6.7500421 1 + 13 -2.6989106 1 167 6.7539206 1 + 14 -1.5007963 1 168 6.7575980 1 + 15 -1.5003157 1 169 6.7663965 1 + 16 -1.4987267 1 170 6.7671191 1 + 17 -0.8402191 1 171 6.8051888 1 + 18 -0.8063687 1 172 6.8587157 1 + 19 -0.8016749 1 173 6.9123466 1 + 20 -0.7054770 1 174 6.9392075 1 + 21 -0.6580302 1 175 6.9814777 1 + 22 -0.6442975 1 176 7.2652538 1 + 23 -0.6388444 1 177 7.2708542 1 + 24 -0.6327715 1 178 7.2833205 1 + 25 -0.6169348 1 179 7.2939081 1 + 26 -0.6000548 1 180 7.4867589 1 + 27 -0.4922594 1 181 7.4885643 1 + 28 -0.3377829 1 182 7.5030628 1 + 29 -27.3950374 2 183 7.9364537 1 + 30 -20.6598885 2 184 7.9393065 1 + 31 -11.3885221 2 185 8.1203792 1 + 32 -2.6989106 2 186 9.0226613 1 + 33 -1.5003157 2 187 9.0314288 1 + 34 -0.8063687 2 188 9.0649088 1 + 35 -0.6580302 2 189 9.1324782 1 + 36 -0.6442975 2 190 9.2033986 1 + 37 -0.6346822 2 191 9.5950365 1 + 38 -0.6327715 2 192 9.9170352 1 + 39 -0.6169348 2 193 10.0478740 1 + 40 -0.4922594 2 194 10.1741705 1 + 41 -0.3377829 2 195 14.4411563 1 + 42 0.0211385 1 196 14.4829736 1 + 43 0.0753255 1 197 14.5596108 1 + 44 0.1011637 1 198 0.1011637 2 + 45 0.1100861 1 199 0.1100861 2 + 46 0.1240579 1 200 0.1339492 2 + 47 0.1487701 1 201 0.1487701 2 + 48 0.1877929 1 202 0.1877929 2 + 49 0.2427585 1 203 0.3331171 2 + 50 0.2780487 1 204 0.3713759 2 + 51 0.3331171 1 205 0.4463303 2 + 52 0.3532989 1 206 0.4824891 2 + 53 0.3702073 1 207 0.5209561 2 + 54 0.3713759 1 208 0.5284656 2 + 55 0.4357493 1 209 0.5621689 2 + 56 0.4463303 1 210 0.6364798 2 + 57 0.4824891 1 211 0.6970014 2 + 58 0.5209561 1 212 0.7641472 2 + 59 0.5259093 1 213 0.8083544 2 + 60 0.5621689 1 214 0.8192092 2 + 61 0.5663702 1 215 0.8571702 2 + 62 0.6364798 1 216 0.8816320 2 + 63 0.6599347 1 217 0.8992783 2 + 64 0.6970014 1 218 0.9477845 2 + 65 0.7141498 1 219 0.9644115 2 + 66 0.7247029 1 220 1.0271520 2 + 67 0.7551677 1 221 1.0939120 2 + 68 0.7641472 1 222 1.1065032 2 + 69 0.8083544 1 223 1.1510910 2 + 70 0.8571702 1 224 1.2322787 2 + 71 0.8629563 1 225 1.3610074 2 + 72 0.8816320 1 226 1.4598170 2 + 73 0.9164533 1 227 1.4665765 2 + 74 0.9477845 1 228 1.6372851 2 + 75 0.9644115 1 229 1.7729069 2 + 76 1.0271520 1 230 1.7844868 2 + 77 1.0310369 1 231 1.8368863 2 + 78 1.0939120 1 232 1.8653445 2 + 79 1.1065032 1 233 1.9115369 2 + 80 1.1334319 1 234 2.1671199 2 + 81 1.2279232 1 235 2.1826477 2 + 82 1.2322787 1 236 2.2324198 2 + 83 1.3162658 1 237 2.3042988 2 + 84 1.3610074 1 238 2.3493117 2 + 85 1.4053170 1 239 2.3924104 2 + 86 1.4598170 1 240 2.4324803 2 + 87 1.4665765 1 241 2.4659362 2 + 88 1.4816818 1 242 2.5031819 2 + 89 1.4974031 1 243 2.5721240 2 + 90 1.6372851 1 244 2.7244931 2 + 91 1.7517661 1 245 2.7545320 2 + 92 1.7844868 1 246 2.7628772 2 + 93 1.8368863 1 247 2.8611386 2 + 94 1.8653445 1 248 2.8941958 2 + 95 1.8985707 1 249 2.9184061 2 + 96 1.9115369 1 250 2.9266574 2 + 97 2.1826477 1 251 2.9773965 2 + 98 2.2256191 1 252 3.0900453 2 + 99 2.2324198 1 253 3.0930860 2 + 100 2.2569110 1 254 3.1468852 2 + 101 2.3042988 1 255 3.1871861 2 + 102 2.3352231 1 256 3.2458032 2 + 103 2.3493117 1 257 3.2828307 2 + 104 2.4176495 1 258 3.3371960 2 + 105 2.4324803 1 259 3.3631820 2 + 106 2.4659362 1 260 3.3694745 2 + 107 2.4738911 1 261 3.4302933 2 + 108 2.5031819 1 262 3.4352641 2 + 109 2.5396755 1 263 3.5279638 2 + 110 2.5721240 1 264 3.7175826 2 + 111 2.7227364 1 265 3.8252520 2 + 112 2.7244931 1 266 3.9149933 2 + 113 2.7545320 1 267 3.9357194 2 + 114 2.7982138 1 268 4.0038422 2 + 115 2.8941958 1 269 4.0718886 2 + 116 2.9266574 1 270 4.6020625 2 + 117 2.9277526 1 271 4.6168122 2 + 118 2.9418515 1 272 4.6464836 2 + 119 2.9773965 1 273 4.6654355 2 + 120 3.0793151 1 274 4.9034294 2 + 121 3.0900453 1 275 4.9671902 2 + 122 3.1468852 1 276 5.4637788 2 + 123 3.1871861 1 277 5.5223277 2 + 124 3.2085280 1 278 5.5239723 2 + 125 3.2591647 1 279 5.5240468 2 + 126 3.2828307 1 280 5.5249299 2 + 127 3.3371960 1 281 5.8429586 2 + 128 3.3631820 1 282 5.8898112 2 + 129 3.3694745 1 283 5.9078309 2 + 130 3.3825228 1 284 5.9221980 2 + 131 3.4352641 1 285 6.0736376 2 + 132 3.4696113 1 286 6.7384492 2 + 133 3.5279638 1 287 6.7500421 2 + 134 3.6311496 1 288 6.7503118 2 + 135 3.7175826 1 289 6.7575980 2 + 136 3.8131131 1 290 6.7663965 2 + 137 3.8252520 1 291 6.7887348 2 + 138 3.8262945 1 292 6.8051888 2 + 139 3.9149933 1 293 6.8587157 2 + 140 3.9357194 1 294 6.9814777 2 + 141 4.0157420 1 295 7.2652538 2 + 142 4.0718886 1 296 7.2833205 2 + 143 4.1024670 1 297 7.2911872 2 + 144 4.6020625 1 298 7.2939081 2 + 145 4.6132482 1 299 7.4885643 2 + 146 4.6168122 1 300 7.9364537 2 + 147 4.6464836 1 301 8.9689907 2 + 148 4.7412655 1 302 9.0314288 2 + 149 4.8527864 1 303 9.0649088 2 + 150 4.9034294 1 304 9.2033986 2 + 151 4.9671902 1 305 9.5950365 2 + 152 5.0112775 1 306 9.8129485 2 + 153 5.1831860 1 307 9.9170352 2 + 154 5.4637788 1 308 14.4411563 2 +------------------------------------------------------------------------ + -261.34343543772837 -31.919738121523178 -27.404763766305823 -27.395037397055322 -20.661503586319309 -20.659888604906563 -20.659888514769275 -11.389614412340993 -11.388523917183809 -11.388522101858852 -4.1211416567593862 -2.7095743566998269 -2.6989105507268074 -1.5007962545460387 -1.5003157383537742 -1.4987267219542315 -0.84021910670691213 -0.80636873000319631 -0.80167492811958241 -0.70547703970958131 -0.65803020951949742 -0.64429751017907422 -0.63884440462700776 -0.63277151633590301 -0.61693481833133412 -0.60005481397583693 -0.49225943064535604 -0.33778285146206599 -27.395037397054729 -20.659888514771502 -11.388522101860719 -2.6989105507265814 -1.5003157383551811 -0.80636873000461307 -0.65803020952005997 -0.64429751017792314 -0.63468216187243909 -0.63277151633654694 -0.61693481833183428 -0.49225943064398575 -0.33778285145486037 2.1138505968923971E-002 7.5325486981926856E-002 0.10116371196743357 0.11008614278855249 0.12405791832324804 0.14877008360281474 0.18779288665686691 0.24275846814569954 0.27804867037889364 0.33311713196523063 0.35329888833071538 0.37020730662135592 0.37137593162623461 0.43574929733083634 0.44633029703231353 0.48248905351212645 0.52095606280972162 0.52590925297876689 0.56216891914051170 0.56637024711395012 0.63647981094911033 0.65993468234279740 0.69700143114804969 0.71414982150892714 0.72470285194614004 0.75516773756136424 0.76414718071199006 0.80835441916756612 0.85717020903587549 0.86295628088880749 0.88163196168882885 0.91645326735498767 0.94778451827262666 0.96441153344047315 1.0271520156619802 1.0310368785210446 1.0939119629760303 1.1065031559593344 1.1334318993146864 1.2279231997140274 1.2322786913517436 1.3162657809536256 1.3610073700463625 1.4053170138376478 1.4598169720496623 1.4665765242176330 1.4816817851000650 1.4974031439307418 1.6372851096463534 1.7517661354873615 1.7844868139106058 1.8368862666025392 1.8653444661297611 1.8985707275981090 1.9115369287674484 2.1826476980947107 2.2256191211519298 2.2324197681894296 2.2569109858926759 2.3042988034486407 2.3352231448786993 2.3493117011812283 2.4176494706450611 2.4324802975270812 2.4659362107850464 2.4738910620991197 2.5031818598495499 2.5396755347728122 2.5721239576429364 2.7227363959452067 2.7244930742097617 2.7545319831984703 2.7982137559134341 2.8941958082240973 2.9266573851082582 2.9277525922998158 2.9418514680320285 2.9773964705108749 3.0793151376753634 3.0900453011839146 3.1468851541098397 3.1871860949729713 3.2085279904378274 3.2591647325573296 3.2828307069695541 3.3371959944987224 3.3631819986158611 3.3694744996954831 3.3825228162914147 3.4352641417876817 3.4696112621856630 3.5279637973475197 3.6311496446339637 3.7175826011045876 3.8131130754210560 3.8252519579852899 3.8262945036817020 3.9149932868675443 3.9357194277846275 4.0157420304443923 4.0718885775564644 4.1024669680002059 4.6020625399605679 4.6132481556664358 4.6168121874438182 4.6464836025530847 4.7412654994374241 4.8527863779849048 4.9034293955716413 4.9671902377644725 5.0112775136498584 5.1831859899159509 5.4637787903896946 5.5237172745339969 5.5240468224920125 5.5249076292372754 5.5249299137261243 5.8429586216965772 5.9004287702083484 5.9078308718325871 5.9221980328583639 6.0486251015935260 6.0736376083210697 6.7384492182594666 6.7500421438799245 6.7539205938420643 6.7575980273267522 6.7663964648246679 6.7671190892264370 6.8051888257103412 6.8587156545335120 6.9123465583908503 6.9392074950174001 6.9814777091756293 7.2652538114451968 7.2708541794641244 7.2833205356363333 7.2939080956651328 7.4867588902063744 7.4885642953912850 7.5030628354827975 7.9364537482221387 7.9393064526207944 8.1203792234978049 9.0226612777652289 9.0314287855320146 9.0649088369905204 9.1324782070737847 9.2033985756419003 9.5950364734192153 9.9170351835833053 10.047873969130292 10.174170472376380 14.441156318233007 14.482973630809191 14.559610789546939 0.10116371196338630 0.11008614278862969 0.13394922205096932 0.14877008359125782 0.18779288664317745 0.33311713158222295 0.37137593162594507 0.44633029659144080 0.48248905343451198 0.52095606280502693 0.52846559805076510 0.56216891912471356 0.63647980897413337 0.69700143099702239 0.76414718068695531 0.80835441913873185 0.81920919348173238 0.85717020903415142 0.88163196164375901 0.89927831492291133 0.94778451825369892 0.96441153321344353 1.0271520153203630 1.0939119609302157 1.1065031552837330 1.1510910398186571 1.2322786876027259 1.3610073699430019 1.4598169719996008 1.4665765242096742 1.6372851096235397 1.7729069133136675 1.7844868139085781 1.8368862665532903 1.8653444660711880 1.9115369286920847 2.1671198893232644 2.1826476978893292 2.2324197681753635 2.3042988034421801 2.3493117011816849 2.3924103687305966 2.4324802973152035 2.4659362107776071 2.5031818598374329 2.5721239574001311 2.7244930741081745 2.7545319829844548 2.7628771828736327 2.8611386091550783 2.8941958082219101 2.9184061252822877 2.9266573849640629 2.9773964704647153 3.0900453011831908 3.0930860114042829 3.1468851540664198 3.1871860948596509 3.2458032183842276 3.2828307069461586 3.3371959944024261 3.3631819982430846 3.3694744994447192 3.4302933468544734 3.4352641417859808 3.5279637972451856 3.7175825984760302 3.8252519578686748 3.9149932867100654 3.9357194277451666 4.0038421985234782 4.0718885775539340 4.6020625399263579 4.6168121874426395 4.6464836024770788 4.6654354761053742 4.9034293946162704 4.9671902377113941 5.4637787903130164 5.5223277225585168 5.5239723415058606 5.5240468224926644 5.5249299137258134 5.8429586216904275 5.8898111798225861 5.9078308718307628 5.9221980328584571 6.0736376082304870 6.7384492182498938 6.7500421438785425 6.7503118289831328 6.7575980273249385 6.7663964648215025 6.7887347645292699 6.8051888257076154 6.8587156545324230 6.9814777090912816 7.2652538114381500 7.2833205356351378 7.2911872394404886 7.2939080956425144 7.4885642953777802 7.9364537477631556 8.9689907101534612 9.0314287855256374 9.0649088369898578 9.2033985755543899 9.5950364734197020 9.8129484575318919 9.9170351834811061 14.441156318151606 + @CHECKOUT-I, Total execution time (CPU/WALL): 2526.98/ 715.10 seconds. +--executable xvtran finished with status 0 in 715.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320358545 + PPPH 196201053 + PPHH 30064166 + PHPH 15473653 + PHHH 4746218 + HHHH 188681 + + TOTAL 567032316 + @CHECKOUT-I, Total execution time (CPU/WALL): 77.12/ 72.16 seconds. +--executable xintprc finished with status 0 in 72.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.45/ 13.52 seconds. +--executable xfillfc finished with status 0 in 13.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00122 2.00122 2.00077 2.00010 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98035 1.98023 1.98023 1.98007 1.96083 1.96074 1.96074 + 1.95932 1.94948 1.93809 1.93809 1.93754 1.93754 1.93546 1.93441 + 1.93441 1.93032 1.92903 1.92903 1.91327 1.90379 1.90379 1.87342 + 1.87342 0.12139 0.12139 0.10316 0.10316 0.08504 0.07899 0.06991 + 0.06765 0.06765 0.02815 0.02668 0.02668 0.02453 0.02354 0.02354 + 0.02112 0.01802 0.01802 0.01322 0.01281 0.01281 0.01239 0.01222 + 0.01044 0.01017 0.01017 0.00922 0.00921 0.00921 0.00905 0.00905 + 0.00868 0.00868 0.00867 0.00867 0.00850 0.00801 0.00798 0.00792 + 0.00792 0.00742 0.00707 0.00705 0.00705 0.00696 0.00696 0.00658 + 0.00658 0.00595 0.00595 0.00549 0.00549 0.00542 0.00497 0.00445 + 0.00445 0.00426 0.00392 0.00392 0.00338 0.00338 0.00330 0.00309 + 0.00309 0.00307 0.00296 0.00276 0.00276 0.00255 0.00243 0.00243 + 0.00227 0.00227 0.00226 0.00211 0.00211 0.00183 0.00176 0.00160 + 0.00160 0.00157 0.00157 0.00157 0.00146 0.00146 0.00143 0.00140 + 0.00127 0.00127 0.00118 0.00116 0.00110 0.00110 0.00107 0.00100 + 0.00100 0.00092 0.00092 0.00087 0.00087 0.00078 0.00075 0.00073 + 0.00073 0.00070 0.00070 0.00070 0.00066 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00042 0.00042 0.00041 0.00037 0.00037 0.00037 0.00037 0.00036 + 0.00036 0.00036 0.00036 0.00035 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00022 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00012 0.00012 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2250.91/ 413.77 seconds. +--executable xdens finished with status 0 in 414.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 149.72/ 138.12 seconds. +--executable xanti finished with status 0 in 138.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2293.17/ 77.18 seconds. +--executable xbcktrn finished with status 0 in 77.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3872999422 + FE#1 y -0.0000000001 + C #2 x 1.1962152844 + C #2 y 0.0000000000 + C #3 x -0.0213715054 + C #3 y 1.3260739754 + C #3 z -2.2968274997 + C #4 x -0.0106857527 + C #4 y -1.3260739754 + O #5 x -1.5689061160 + O #5 y 0.0000000000 + O #6 x 0.0116320983 + O #6 y -1.5988882422 + O #6 z 2.7693556712 + O #7 x 0.0058160492 + O #7 y 1.5988882423 + + + FE#1 0.3872999422 -0.0000000001 0.0000000000 + C #2 1.1962152844 0.0000000000 0.0000000000 + C #3 1 -0.0106857527 0.6630369877 -1.1484137498 + C #3 2 -0.0106857527 0.6630369877 1.1484137498 + C #4 -0.0106857527 -1.3260739754 0.0000000000 + O #5 -1.5689061160 0.0000000000 0.0000000000 + O #6 1 0.0058160492 -0.7994441211 1.3846778356 + O #6 2 0.0058160492 -0.7994441211 -1.3846778356 + O #7 0.0058160492 1.5988882423 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -45.0521736417 + FE#1 y 0.0000000052 + C #2 x 9.5614045077 + C #2 y -0.0000000011 + C #3 x -7.8318919229 + C #3 y 6.8708688955 + C #3 z -11.9006940381 + C #4 x -3.9159459629 + C #4 y -6.8708688979 + O #5 x 55.5769527439 + O #5 y 0.0000000000 + O #6 x -5.5588971490 + O #6 y 52.9243593727 + O #6 z -91.6676793917 + O #7 x -2.7794485751 + O #7 y -52.9243593745 + + + FE#1 -45.0521736417 0.0000000052 0.0000000000 + C #2 9.5614045077 -0.0000000011 0.0000000000 + C #3 1 -3.9159459614 3.4354344478 -5.9503470191 + C #3 2 -3.9159459614 3.4354344478 5.9503470191 + C #4 -3.9159459629 -6.8708688979 0.0000000000 + O #5 55.5769527439 0.0000000000 0.0000000000 + O #6 1 -2.7794485745 26.4621796864 -45.8338396958 + O #6 2 -2.7794485745 26.4621796864 45.8338396958 + O #7 -2.7794485751 -52.9243593745 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2281771834 + FE#1 y 0.0000000003 + C #2 x 0.4851469707 + C #2 y 0.0000000000 + C #3 x 0.0002853546 + C #3 y 0.5066238807 + C #3 z -0.8774983017 + C #4 x 0.0001426773 + C #4 y -0.5066238812 + O #5 x -0.7170803543 + O #5 y 0.0000000000 + O #6 x 0.0022187789 + O #6 y -0.7168744782 + O #6 z 1.2416630189 + O #7 x 0.0011093895 + O #7 y 0.7168744783 + + + FE#1 0.2281771834 0.0000000003 0.0000000000 + C #2 0.4851469707 0.0000000000 0.0000000000 + C #3 1 0.0001426773 0.2533119404 -0.4387491508 + C #3 2 0.0001426773 0.2533119404 0.4387491508 + C #4 0.0001426773 -0.5066238812 0.0000000000 + O #5 -0.7170803543 0.0000000000 0.0000000000 + O #6 1 0.0011093894 -0.3584372391 0.6208315095 + O #6 2 0.0011093894 -0.3584372391 -0.6208315095 + O #7 0.0011093895 0.7168744783 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.93864888 -4.92755482 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.72 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 24.4963739202 + FE#1 y -0.0000000054 + C #2 x -2.2183060325 + C #2 y 0.0000000011 + C #3 x 3.3804055562 + C #3 y -1.3710942212 + C #3 z 2.3748048717 + C #4 x 1.6902027796 + C #4 y 1.3710942240 + O #5 x -31.5792752243 + O #5 y -0.0000000000 + O #6 x 2.8203993335 + O #6 y -29.8923374701 + O #6 z 51.7750472551 + O #7 x 1.4101996673 + O #7 y 29.8923374716 + + + FE#1 24.4963739202 -0.0000000054 0.0000000000 + C #2 -2.2183060325 0.0000000011 0.0000000000 + C #3 1 1.6902027781 -0.6855471106 1.1874024358 + C #3 2 1.6902027781 -0.6855471106 -1.1874024358 + C #4 1.6902027796 1.3710942240 0.0000000000 + O #5 -31.5792752243 -0.0000000000 0.0000000000 + O #6 1 1.4101996668 -14.9461687350 25.8875236276 + O #6 2 1.4101996668 -14.9461687350 -25.8875236276 + O #7 1.4101996673 29.8923374716 0.0000000000 + + + Evaluation of 2e integral derivatives required 3803.13 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0096965683 + FE#1 y -0.0000000000 + C #2 x -0.0173575886 + C #2 y -0.0000000000 + C #3 x 0.0056804028 + C #3 y -0.0119996458 + C #3 z 0.0207839962 + C #4 x 0.0028402014 + C #4 y 0.0119996458 + O #5 x 0.0228368327 + O #5 y 0.0000000000 + O #6 x -0.0028688533 + O #6 y 0.0161255814 + O #6 z -0.0279303262 + O #7 x -0.0014344267 + O #7 y -0.0161255814 + + + FE#1 -0.0096965683 -0.0000000000 0.0000000000 + C #2 -0.0173575886 -0.0000000000 0.0000000000 + C #3 1 0.0028402014 -0.0059998229 0.0103919981 + C #3 2 0.0028402014 -0.0059998229 -0.0103919981 + C #4 0.0028402014 0.0119996458 0.0000000000 + O #5 0.0228368327 0.0000000000 0.0000000000 + O #6 1 -0.0014344267 0.0080627907 -0.0139651631 + O #6 2 -0.0014344267 0.0080627907 0.0139651631 + O #7 -0.0014344267 -0.0161255814 0.0000000000 + + + Molecular gradient norm 0.547E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.49770825 -1.26504842 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3807.82/ 509.59 seconds. +--executable xvdint finished with status 0 in 509.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.009696568329444 -0.000000000002296 0.000000000000000 + -0.017357588639982 -0.000000000000336 0.000000000000000 + 0.002840201420214 -0.005999822914618 0.010391998124792 + 0.002840201420214 -0.005999822914618 -0.010391998124792 + 0.002840201419916 0.011999645831221 0.000000000000000 + 0.022836832709620 0.000000000000058 0.000000000000000 + -0.001434426667036 0.008062790688809 -0.013965163123335 + -0.001434426667036 0.008062790688809 0.013965163123335 + -0.001434426666989 -0.016125581376472 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .22719E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.325827445120936 -0.017357588639924 + [rFeCE] 3.487661683099569 -0.012052758132662 + [aCAxC] 1.590301410045050 -0.006815645777822 + [rFeCE] 3.487661683099568 -0.012052758132662 + [aCAxC] 1.590301410045050 -0.006815645777822 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.487661683099568 -0.012052758132662 + [aCAxC] 1.590301410045050 -0.006815645777822 + [dnC ] -2.094395102393196 0.000000000001124 + [rFeOA] 5.523891794896922 0.022836832709678 + [aCAxC] 1.590301410045050 -0.006815645777822 + [d0 ] 0.000000000000000 0.000000000000122 + [rFeOE] 5.673512846164964 0.016142046260048 + [aCAxO] 1.583130059879381 0.007009250619117 + [d0 ] 0.000000000000000 0.000000000000122 + [rFeOE] 5.673512846164965 0.016142046260048 + [aCAxO] 1.583130059879381 0.007009250619117 + [d0 ] -0.000000000000000 0.000000000000122 + [rFeOE] 5.673512846164965 0.016142046260048 + [aCAxO] 1.583130059879381 0.007009250619117 + [d0 ] 0.000000000000000 0.000000000000122 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.115841 0.142938 0.092513 -0.186985 -0.231197 + rFeCE 0.142938 1.297013 -0.157215 -0.222716 -0.375948 + aCAxC 0.092513 -0.157215 0.902976 -0.117310 0.080171 + rFeOA -0.186985 -0.222716 -0.117310 1.171113 0.208759 + rFeOE -0.231197 -0.375948 0.080171 0.208759 1.338353 + aCAxO -0.096391 0.080827 -0.482506 0.078119 -0.067624 + + aCAxO + rFeCA -0.096391 + rFeCE 0.080827 + aCAxC -0.482506 + rFeOA 0.078119 + rFeOE -0.067624 + aCAxO 0.591304 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.030057 0.242937 0.675545 0.483849 0.366376 + rFeCE 0.032654 -0.565380 0.337394 -0.411070 -0.244840 + aCAxC 0.589098 -0.438204 -0.179563 -0.000309 0.649614 + rFeOA 0.015639 -0.556459 0.180568 0.594848 -0.388580 + rFeOE 0.021147 0.038865 0.599677 -0.493019 0.094238 + aCAxO 0.806413 0.343726 0.073106 0.000230 -0.473231 + + 6 + rFeCA 0.339671 + rFeCE 0.580103 + aCAxC -0.081846 + rFeOA -0.390724 + rFeOE -0.621677 + aCAxO 0.047520 + The eigenvalues of the Hessian matrix: + 0.23825 0.87125 0.89700 1.00000 1.44771 1.96241 + Gradients along Hessian eigenvectors: + 0.00150 0.00611 0.00546 -0.00001 -0.02209 -0.04262 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01986. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0173575886 0.0036875109 1.7599520827 1.7636395936 + rFeCE -0.0120527581 0.0032281111 1.8455910730 1.8488191841 + aCAxC -0.0068156458 0.2457472358 91.1175589493 91.3633061851 + rFeOA 0.0228368327 -0.0061924377 2.9231176390 2.9169252012 + rFeOE 0.0161420463 -0.0049254855 3.0022936892 2.9973682037 + aCAxO 0.0070092506 -0.4676740816 90.7066708514 90.2389967698 +-------------------------------------------------------------------------- + Minimum force: 0.006815646 / RMS force: 0.014856110 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0304245061 0.0396764068 0.0396764068 + Rotational constants (in MHz): + 912.1038751733 1189.4689185659 1189.4689185659 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.73867540 0.00000000 -0.00000000 + C 6 2.59412043 0.00000000 -0.00000000 + C 6 -0.82179876 1.74638648 -3.02483011 + C 6 -0.82179876 -3.49277296 0.00000000 + C 6 -0.82179876 1.74638648 3.02483011 + O 8 4.77351439 0.00000000 -0.00000000 + O 8 -0.76230232 2.83207788 -4.90530277 + O 8 -0.76230232 -5.66415575 0.00000000 + O 8 -0.76230232 2.83207788 4.90530277 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76364 0.00000 + C [ 3] 1.84882 2.58529 0.00000 + C [ 4] 1.84882 2.58529 3.20134 0.00000 + C [ 5] 1.84882 2.58529 3.20134 3.20134 0.00000 + O [ 6] 2.91693 1.15329 3.49044 3.49044 3.49044 + O [ 7] 2.99737 3.48407 1.14948 4.23571 4.23571 + O [ 8] 2.99737 3.48407 4.23571 1.14948 4.23571 + O [ 9] 2.99737 3.48407 4.23571 4.23571 1.14948 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19113 0.00000 + O [ 8] 4.19113 5.19155 0.00000 + O [ 9] 4.19113 5.19155 5.19155 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0304245061 0.0396764068 0.0396764068 + Rotational constants (in MHz): + 912.1038751733 1189.4689185659 1189.4689185659 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.92/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.738675397349462 0.000000000000000 -0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 580.4321509171 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.16/ 0.16 SECONDS. + @TWOEL-I, 149295722 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 217229113 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 112022611 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 478547446. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4410.37/ 190.22 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4411.60/ 190.58 seconds. +--executable xvmol finished with status 0 in 190.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.73/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.391132372282527 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.355201884232656 0.3108081106D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.351698374894340 0.1103316654D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.351505455914548 0.1596351095D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.351538752365968 0.5162419591D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.351548875584513 0.1636123707D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.351552603006212 0.2176703779D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.351553596088479 0.6235902653D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.351553854669191 0.3293896414D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.351553887175896 0.2160069000D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.351553906237086 0.3674937151D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.351553912100599 0.1990368995D-03 + current occupation vector + 28 13 + 28 13 + 12 -1713.351553912453028 0.5908408520D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.351553912692225 0.4041380442D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.351553912811369 0.8859476534D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.351553912806821 0.8676048229D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.351553912833651 0.8569394286D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.351553912874579 0.4614870361D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.351553912862300 0.1311136779D-05 + current occupation vector + 28 13 + 28 13 + 19 -1713.351553912839563 0.1303745574D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.351553912845930 0.4804840110D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.351553912835925 0.7529311412D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.351553912861391 0.3904459975D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.351553912835925 0.5283292337D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.351553912843201 0.7438493554D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.351553912847294 0.1144474093D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001009 + E(SCF)= -1713.351553912886402 0.1914443049D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3392925202 -7111.4036862514 A1 A' (1) + 2 2 -31.9153084123 -868.4596935361 A1 A' (1) + 3 3 -27.4004943659 -745.6053575394 A1 A' (1) + 4 4 -27.3905785411 -745.3355342291 E A' (1) + 5 185 -27.3905785411 -745.3355342291 E A'' (2) + 6 5 -20.6614521493 -562.2266960365 A1 A' (1) + 7 6 -20.6590131002 -562.1603261348 A' (1) + 8 186 -20.6590129905 -562.1603231503 A'' (2) + 9 7 -20.6590129905 -562.1603231503 A' (1) + 10 8 -11.3854335345 -309.8133970819 A1 A' (1) + 11 9 -11.3848532238 -309.7976060248 A' (1) + 12 187 -11.3848515367 -309.7975601168 A'' (2) + 13 10 -11.3848515367 -309.7975601168 A' (1) + 14 11 -4.1168876216 -112.0262074862 A1 A' (1) + 15 12 -2.7053849852 -73.6172680777 A1 A' (1) + 16 188 -2.6946644457 -73.3255473652 E A'' (2) + 17 13 -2.6946644457 -73.3255473651 E A' (1) + 18 14 -1.5061584946 -40.9846562569 A1 A' (1) + 19 189 -1.5047646289 -40.9467272441 E A'' (2) + 20 15 -1.5047646289 -40.9467272441 E A' (1) + 21 16 -1.5045896968 -40.9419670997 A1 A' (1) + 22 17 -0.8377457040 -22.7962195446 A1 A' (1) + 23 190 -0.8057555484 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13.1837552972 E A'' (2) + 66 44 0.4844941216 13.1837552983 E A' (1) + 67 207 0.5196605613 14.1406827727 E A'' (2) + 68 45 0.5196605614 14.1406827728 E A' (1) + 69 46 0.5252741887 14.2934373391 A1 A' (1) + 70 208 0.5282075741 14.3732588141 A2 A'' (2) + 71 209 0.5625437332 15.3075932043 E A'' (2) + 72 47 0.5625437332 15.3075932044 E A' (1) + 73 48 0.5654875707 15.3876990931 A1 A' (1) + 74 210 0.6412328041 17.4488316809 E A'' (2) + 75 49 0.6412328056 17.4488317215 E A' (1) + 76 50 0.6655232938 18.1098095095 A1 A' (1) + 77 211 0.6962683327 18.9464245499 E A'' (2) + 78 51 0.6962683328 18.9464245535 E A' (1) + 79 52 0.7140225739 19.4295420154 A1 A' (1) + 80 53 0.7261449918 19.7594097748 A1 A' (1) + 81 54 0.7599869512 20.6802963070 A1 A' (1) + 82 212 0.7658564822 20.8400143672 E A'' (2) + 83 55 0.7658564822 20.8400143673 E A' (1) + 84 213 0.8127908438 22.1171632737 E A'' (2) + 85 56 0.8127908438 22.1171632742 E A' (1) + 86 214 0.8200156597 22.3137605096 A2 A'' (2) + 87 215 0.8565473172 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(2) + 174 107 3.0786254597 83.7736577290 A1 A' (1) + 175 252 3.0922642845 84.1447890194 E A'' (2) + 176 108 3.0922642845 84.1447890194 E A' (1) + 177 253 3.1026086580 84.4262737319 A2 A'' (2) + 178 254 3.1491680690 85.6932197168 E A'' (2) + 179 109 3.1491680690 85.6932197175 E A' (1) + 180 255 3.1967308521 86.9874688443 E A'' (2) + 181 110 3.1967308522 86.9874688462 E A' (1) + 182 111 3.2147248549 87.4771105527 A1 A' (1) + 183 256 3.2470970014 88.3580014423 A2 A'' (2) + 184 112 3.2571173074 88.6306678305 A1 A' (1) + 185 257 3.2841799915 89.3670809039 E A'' (2) + 186 113 3.2841799915 89.3670809046 E A' (1) + 187 258 3.3369480377 90.8029724406 E A'' (2) + 188 114 3.3369480378 90.8029724422 E A' (1) + 189 259 3.3644137721 91.5503530687 E A'' (2) + 190 115 3.3644137723 91.5503530756 E A' (1) + 191 260 3.3705011594 91.7159992994 E A'' (2) + 192 116 3.3705011597 91.7159993060 E A' (1) + 193 117 3.3833165502 92.0647238105 A1 A' (1) + 194 261 3.4332702727 93.4240337069 A2 A'' (2) + 195 262 3.4396323490 93.5971546037 E A'' (2) + 196 118 3.4396323490 93.5971546038 E A' (1) + 197 119 3.4686239898 94.3860572558 A1 A' (1) + 198 263 3.5334871258 96.1510729180 E A'' (2) + 199 120 3.5334871258 96.1510729200 E A' (1) + 200 121 3.6309544674 98.8032941200 A1 A' (1) + 201 264 3.7246739633 101.3535312558 E A'' (2) + 202 122 3.7246739659 101.3535313255 E A' (1) + 203 123 3.8115586545 103.7177839002 A1 A' (1) + 204 265 3.8286726020 104.1834780874 E A'' (2) + 205 124 3.8286726022 104.1834780921 E A' (1) + 206 125 3.8312465454 104.2535186457 A1 A' (1) + 207 266 3.9222004196 106.7284993883 E A'' (2) + 208 126 3.9222004196 106.7284993903 E A' (1) + 209 267 3.9374128382 107.1424503456 E A'' (2) + 210 127 3.9374128383 107.1424503459 E A' (1) + 211 268 4.0068265688 109.0312939815 A2 A'' (2) + 212 128 4.0288774322 109.6313284789 A1 A' (1) + 213 269 4.0768887399 110.9377825819 E A'' (2) + 214 129 4.0768887400 110.9377825821 E A' (1) + 215 130 4.1082587536 111.7914040495 A1 A' (1) + 216 270 4.6097316092 125.4371741886 E A'' (2) + 217 131 4.6097316092 125.4371741900 E A' (1) + 218 132 4.6203017565 125.7248025205 A1 A' (1) + 219 271 4.6240003538 125.8254464695 E A'' (2) + 220 133 4.6240003538 125.8254464697 E A' (1) + 221 272 4.6545597371 126.6570095641 E A'' (2) + 222 134 4.6545597371 126.6570095657 E A' (1) + 223 273 4.6719081456 127.1290837607 A2 A'' (2) + 224 135 4.7409398461 129.0075318283 A1 A' (1) + 225 136 4.8728211728 132.5962051736 A1 A' (1) + 226 274 4.9004783221 133.3487944664 E A'' (2) + 227 137 4.9004783230 133.3487944902 E A' (1) + 228 138 4.9806281847 135.5297831062 E A' (1) + 229 275 4.9806281847 135.5297831063 E A'' (2) + 230 139 4.9968525523 135.9712705943 A1 A' (1) + 231 140 5.2071342811 141.6933273392 A1 A' (1) + 232 276 5.4664733252 148.7503014982 E A'' (2) + 233 141 5.4664733253 148.7503015006 E A' (1) + 234 277 5.5221762689 150.2660556565 A2 A'' (2) + 235 142 5.5235501498 150.3034408550 A1 A' (1) + 236 278 5.5244607060 150.3282183495 A2 A'' (2) + 237 143 5.5246482017 150.3333203677 E A' (1) + 238 279 5.5246482017 150.3333203677 E A'' (2) + 239 144 5.5254130707 150.3541335096 A1 A' (1) + 240 280 5.5254993727 150.3564819075 E A'' (2) + 241 145 5.5254993727 150.3564819075 E A' (1) + 242 281 5.8519127600 159.2386417347 E A'' (2) + 243 146 5.8519127600 159.2386417348 E A' (1) + 244 282 5.9004895189 160.5604825465 A2 A'' (2) + 245 147 5.9076703393 160.7558826033 A1 A' (1) + 246 283 5.9180457996 161.0382132311 E A'' (2) + 247 148 5.9180457996 161.0382132311 E A' (1) + 248 284 5.9332609692 161.4522390458 E A'' (2) + 249 149 5.9332609692 161.4522390459 E A' (1) + 250 150 6.0544412373 164.7497217810 A1 A' (1) + 251 285 6.0817191278 165.4919909189 E A'' (2) + 252 151 6.0817191279 165.4919909211 E A' (1) + 253 286 6.7513931262 183.7147468409 E A'' (2) + 254 152 6.7513931262 183.7147468409 E A' (1) + 255 287 6.7516926953 183.7228985312 A2 A'' (2) + 256 288 6.7589286392 183.9197985747 E A'' (2) + 257 153 6.7589286392 183.9197985747 E A' (1) + 258 154 6.7624776970 184.0163733483 A1 A' (1) + 259 289 6.7638200004 184.0528992805 E A'' (2) + 260 155 6.7638200004 184.0528992808 E A' (1) + 261 290 6.7687047814 184.1858209284 E A'' (2) + 262 156 6.7687047814 184.1858209284 E A' (1) + 263 157 6.7805082951 184.5070108637 A1 A' (1) + 264 291 6.8084155660 185.2664063128 A2 A'' (2) + 265 158 6.8272909402 185.7800313563 E A' (1) + 266 292 6.8272909402 185.7800313564 E A'' (2) + 267 293 6.8788538745 187.1831301303 E A'' (2) + 268 159 6.8788538745 187.1831301303 E A' (1) + 269 160 6.9434916073 188.9420122621 A1 A' (1) + 270 161 6.9725651208 189.7331427840 A1 A' (1) + 271 294 7.0043045008 190.5968152208 E A'' (2) + 272 162 7.0043045008 190.5968152227 E A' (1) + 273 295 7.2638260158 197.6587546663 E A'' (2) + 274 163 7.2638260158 197.6587546664 E A' (1) + 275 164 7.2712712876 197.8613508125 A1 A' (1) + 276 296 7.2829305227 198.1786147283 E A'' (2) + 277 165 7.2829305227 198.1786147283 E A' (1) + 278 297 7.2916501154 198.4158869079 A2 A'' (2) + 279 298 7.2952896397 198.5149233991 E A'' (2) + 280 166 7.2952896397 198.5149233998 E A' (1) + 281 299 7.4901839773 203.8182679416 E A'' (2) + 282 167 7.4901839773 203.8182679416 E A' (1) + 283 168 7.4909027260 203.8378260893 A1 A' (1) + 284 169 7.5026939053 204.1586803892 A1 A' (1) + 285 170 7.9363758938 215.9597672530 A1 A' (1) + 286 300 7.9410241078 216.0862515856 E A'' (2) + 287 171 7.9410241080 216.0862515912 E A' (1) + 288 172 8.1192956609 220.9372671665 A1 A' (1) + 289 301 8.9729718842 244.1669781772 A2 A'' (2) + 290 173 9.0242461777 245.5622226361 A1 A' (1) + 291 302 9.0352931017 245.8628247214 E A'' (2) + 292 174 9.0352931017 245.8628247215 E A' (1) + 293 303 9.0667530621 246.7188937661 E A'' (2) + 294 175 9.0667530621 246.7188937661 E A' (1) + 295 176 9.1351938703 248.5812628386 A1 A' (1) + 296 304 9.2053930161 250.4914787088 E A'' (2) + 297 177 9.2053930162 250.4914787112 E A' (1) + 298 305 9.5961051870 261.1232973897 E A'' (2) + 299 178 9.5961051870 261.1232973898 E A' (1) + 300 306 9.8137614975 267.0460267037 A2 A'' (2) + 301 307 9.9181494307 269.8865667782 E A'' (2) + 302 179 9.9181494308 269.8865667808 E A' (1) + 303 180 10.0471274656 273.3962375356 A1 A' (1) + 304 181 10.1766919723 276.9218670006 A1 A' (1) + 305 308 14.5796735125 396.7330857950 E A'' (2) + 306 182 14.5796735125 396.7330857957 E A' (1) + 307 183 14.6322701274 398.1643124478 A1 A' (1) + 308 184 14.7826947820 402.2575753979 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 182.82/ 113.07 seconds. +--executable xvscf finished with status 0 in 113.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 149295722 AO integrals were read. + 134495293 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112022611 AO integrals were read. + 106762973 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 217229113 AO integrals were read. + 210538166 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061585 1 147 6.0817191 1 + 2 -1.5047646 1 148 6.7513931 1 + 3 -1.5045897 1 149 6.7589286 1 + 4 -0.8377457 1 150 6.7624777 1 + 5 -0.8057555 1 151 6.7638200 1 + 6 -0.8018551 1 152 6.7687048 1 + 7 -0.7053705 1 153 6.7805083 1 + 8 -0.6595689 1 154 6.8272909 1 + 9 -0.6461343 1 155 6.8788539 1 + 10 -0.6399082 1 156 6.9434916 1 + 11 -0.6331210 1 157 6.9725651 1 + 12 -0.6192434 1 158 7.0043045 1 + 13 -0.6005962 1 159 7.2638260 1 + 14 -0.4890546 1 160 7.2712713 1 + 15 -0.3344813 1 161 7.2829305 1 + 16 -1.5047646 2 162 7.2952896 1 + 17 -0.8057555 2 163 7.4901840 1 + 18 -0.6595689 2 164 7.4909027 1 + 19 -0.6461343 2 165 7.5026939 1 + 20 -0.6370435 2 166 7.9363759 1 + 21 -0.6331210 2 167 7.9410241 1 + 22 -0.6192434 2 168 8.1192957 1 + 23 -0.4890546 2 169 9.0242462 1 + 24 -0.3344813 2 170 9.0352931 1 + 25 0.0231267 1 171 9.0667531 1 + 26 0.0767686 1 172 9.1351939 1 + 27 0.1026111 1 173 9.2053930 1 + 28 0.1127880 1 174 9.5961052 1 + 29 0.1254641 1 175 9.9181494 1 + 30 0.1510691 1 176 10.0471275 1 + 31 0.1926417 1 177 10.1766920 1 + 32 0.2462674 1 178 14.5796735 1 + 33 0.2808860 1 179 14.6322701 1 + 34 0.3339979 1 180 14.7826948 1 + 35 0.3550334 1 181 0.1026111 2 + 36 0.3693349 1 182 0.1127880 2 + 37 0.3739619 1 183 0.1382827 2 + 38 0.4369585 1 184 0.1510691 2 + 39 0.4432860 1 185 0.1926417 2 + 40 0.4844941 1 186 0.3339979 2 + 41 0.5196606 1 187 0.3739619 2 + 42 0.5252742 1 188 0.4432860 2 + 43 0.5625437 1 189 0.4844941 2 + 44 0.5654876 1 190 0.5196606 2 + 45 0.6412328 1 191 0.5282076 2 + 46 0.6655233 1 192 0.5625437 2 + 47 0.6962683 1 193 0.6412328 2 + 48 0.7140226 1 194 0.6962683 2 + 49 0.7261450 1 195 0.7658565 2 + 50 0.7599870 1 196 0.8127908 2 + 51 0.7658565 1 197 0.8200157 2 + 52 0.8127908 1 198 0.8565473 2 + 53 0.8565473 1 199 0.8840448 2 + 54 0.8605696 1 200 0.8997299 2 + 55 0.8840448 1 201 0.9480566 2 + 56 0.9283947 1 202 0.9670711 2 + 57 0.9480566 1 203 1.0215544 2 + 58 0.9670711 1 204 1.0931876 2 + 59 1.0215544 1 205 1.1152307 2 + 60 1.0334928 1 206 1.1546985 2 + 61 1.0931876 1 207 1.2335935 2 + 62 1.1152307 1 208 1.3670647 2 + 63 1.1295000 1 209 1.4625321 2 + 64 1.2335935 1 210 1.4676665 2 + 65 1.2336968 1 211 1.6407949 2 + 66 1.3109839 1 212 1.7746834 2 + 67 1.3670647 1 213 1.7872491 2 + 68 1.4140493 1 214 1.8416679 2 + 69 1.4625321 1 215 1.8692673 2 + 70 1.4676665 1 216 1.9137308 2 + 71 1.4898744 1 217 2.1740980 2 + 72 1.5008801 1 218 2.1821966 2 + 73 1.6407949 1 219 2.2404636 2 + 74 1.7498502 1 220 2.3014667 2 + 75 1.7872491 1 221 2.3514493 2 + 76 1.8416679 1 222 2.3913866 2 + 77 1.8692673 1 223 2.4337183 2 + 78 1.9036578 1 224 2.4684123 2 + 79 1.9137308 1 225 2.5036246 2 + 80 2.1821966 1 226 2.5646529 2 + 81 2.2306090 1 227 2.7258606 2 + 82 2.2404636 1 228 2.7614889 2 + 83 2.2569132 1 229 2.7638883 2 + 84 2.3014667 1 230 2.8609174 2 + 85 2.3330695 1 231 2.8971039 2 + 86 2.3514493 1 232 2.9198620 2 + 87 2.4202151 1 233 2.9274394 2 + 88 2.4337183 1 234 2.9738187 2 + 89 2.4684123 1 235 3.0922643 2 + 90 2.4744572 1 236 3.1026087 2 + 91 2.5036246 1 237 3.1491681 2 + 92 2.5380328 1 238 3.1967309 2 + 93 2.5646529 1 239 3.2470970 2 + 94 2.7258606 1 240 3.2841800 2 + 95 2.7372756 1 241 3.3369480 2 + 96 2.7638883 1 242 3.3644138 2 + 97 2.8065824 1 243 3.3705012 2 + 98 2.8971039 1 244 3.4332703 2 + 99 2.9251152 1 245 3.4396323 2 + 100 2.9274394 1 246 3.5334871 2 + 101 2.9441643 1 247 3.7246740 2 + 102 2.9738187 1 248 3.8286726 2 + 103 3.0786255 1 249 3.9222004 2 + 104 3.0922643 1 250 3.9374128 2 + 105 3.1491681 1 251 4.0068266 2 + 106 3.1967309 1 252 4.0768887 2 + 107 3.2147249 1 253 4.6097316 2 + 108 3.2571173 1 254 4.6240004 2 + 109 3.2841800 1 255 4.6545597 2 + 110 3.3369480 1 256 4.6719081 2 + 111 3.3644138 1 257 4.9004783 2 + 112 3.3705012 1 258 4.9806282 2 + 113 3.3833166 1 259 5.4664733 2 + 114 3.4396323 1 260 5.5221763 2 + 115 3.4686240 1 261 5.5244607 2 + 116 3.5334871 1 262 5.5246482 2 + 117 3.6309545 1 263 5.5254994 2 + 118 3.7246740 1 264 5.8519128 2 + 119 3.8115587 1 265 5.9004895 2 + 120 3.8286726 1 266 5.9180458 2 + 121 3.8312465 1 267 5.9332610 2 + 122 3.9222004 1 268 6.0817191 2 + 123 3.9374128 1 269 6.7513931 2 + 124 4.0288774 1 270 6.7516927 2 + 125 4.0768887 1 271 6.7589286 2 + 126 4.1082588 1 272 6.7638200 2 + 127 4.6097316 1 273 6.7687048 2 + 128 4.6203018 1 274 6.8084156 2 + 129 4.6240004 1 275 6.8272909 2 + 130 4.6545597 1 276 6.8788539 2 + 131 4.7409398 1 277 7.0043045 2 + 132 4.8728212 1 278 7.2638260 2 + 133 4.9004783 1 279 7.2829305 2 + 134 4.9806282 1 280 7.2916501 2 + 135 4.9968526 1 281 7.2952896 2 + 136 5.2071343 1 282 7.4901840 2 + 137 5.4664733 1 283 7.9410241 2 + 138 5.5235501 1 284 8.9729719 2 + 139 5.5246482 1 285 9.0352931 2 + 140 5.5254131 1 286 9.0667531 2 + 141 5.5254994 1 287 9.2053930 2 + 142 5.8519128 1 288 9.5961052 2 + 143 5.9076703 1 289 9.8137615 2 + 144 5.9180458 1 290 9.9181494 2 + 145 5.9332610 1 291 14.5796735 2 + 146 6.0544412 1 +------------------------------------------------------------------------ + -1.5061584945714135 -1.5047646289122072 -1.5045896968147541 -0.83774570404836046 -0.80575554839898866 -0.80185505978785854 -0.70537047706873879 -0.65956885541184740 -0.64613432012394290 -0.63990822030026318 -0.63312101000539922 -0.61924342658568143 -0.60059615696277813 -0.48905464772270502 -0.33448131876545251 -1.5047646289127341 -0.80575554839945362 -0.65956885541214838 -0.64613432012379990 -0.63704353654173906 -0.63312101000552801 -0.61924342658602571 -0.48905464772229307 -0.33448131876331932 2.3126673715709867E-002 7.6768644899217531E-002 0.10261106430731409 0.11278803416632600 0.12546405945423880 0.15106912869915037 0.19264170687932733 0.24626740887753459 0.28088603616736624 0.33399787604727649 0.35503342212561567 0.36933493465597061 0.37396188158406457 0.43695854480774504 0.44328598358766125 0.48449412161580435 0.51966056135318517 0.52527418871081200 0.56254373323699036 0.56548757065733557 0.64123280558586504 0.66552329381006814 0.69626833281540990 0.71402257392907464 0.72614499176087877 0.75998695115873893 0.76585648223013125 0.81279084378280952 0.85654731725050515 0.86056963526787278 0.88404479925064117 0.92839465086366213 0.94805655623094309 0.96707114977724262 1.0215543557822104 1.0334927656916035 1.0931875881601214 1.1152307020471546 1.1294999892126414 1.2335935434463727 1.2336967590658849 1.3109838926231283 1.3670646919650453 1.4140493266547092 1.4625321164098959 1.4676664836191100 1.4898743531011376 1.5008800857328699 1.6407949344017962 1.7498502176567770 1.7872490899483080 1.8416679317848099 1.8692673276430487 1.9036578285807291 1.9137308470358725 2.1821965831652976 2.2306090066246540 2.2404636260922155 2.2569131984651607 2.3014667058173366 2.3330694591507668 2.3514492544966306 2.4202150944229253 2.4337182587327124 2.4684122866868963 2.4744572266790459 2.5036245862346229 2.5380328026700387 2.5646529317262603 2.7258605994728988 2.7372755593535292 2.7638883287792124 2.8065824188666153 2.8971038679577505 2.9251151924715044 2.9274393833151975 2.9441642815284488 2.9738187394880242 3.0786254597027427 3.0922642844904051 3.1491680690347796 3.1967308522154463 3.2147248549197140 3.2571173074006357 3.2841799915468317 3.3369480377894805 3.3644137723495509 3.3705011596736116 3.3833165501790519 3.4396323490029990 3.4686239897606019 3.5334871258332603 3.6309544673850507 3.7246739658796164 3.8115586545364062 3.8286726022207387 3.8312465453584013 3.9222004196339544 3.9374128382574041 4.0288774321898932 4.0768887399565203 4.1082587535574886 4.6097316092358760 4.6203017565247322 4.6240003538259593 4.6545597371463732 4.7409398460895780 4.8728211728321087 4.9004783229877367 4.9806281846797384 4.9968525523157190 5.2071342811333414 5.4664733252981081 5.5235501497874600 5.5246482017396552 5.5254130706784323 5.5254993727184738 5.8519127599649767 5.9076703392936460 5.9180457995783353 5.9332609692260991 6.0544412373021652 6.0817191279255320 6.7513931261894191 6.7589286392061663 6.7624776970462026 6.7638200004495310 6.7687047814131773 6.7805082950562507 6.8272909401702870 6.8788538744533074 6.9434916073428257 6.9725651208175021 7.0043045008400338 7.2638260157836765 7.2712712876083554 7.2829305226845742 7.2952896396968345 7.4901839772528165 7.4909027260011163 7.5026939052714736 7.9363758938104310 7.9410241079931616 8.1192956608919680 9.0242461776517331 9.0352931016919040 9.0667530621076953 9.1351938703207445 9.2053930161874860 9.5961051869840936 9.9181494308306952 10.047127465619250 10.176691972250691 14.579673512508386 14.632270127353536 14.782694781989044 0.10261106430399625 0.11278803416634336 0.13828267365119831 0.15106912868983652 0.19264170686878843 0.33399787575777939 0.37396188158445193 0.44328598323211704 0.48449412157272520 0.51966056134879690 0.52820757411657138 0.56254373323402596 0.64123280409572536 0.69626833268340538 0.76585648222464719 0.81279084376542488 0.82001565968071022 0.85654731724985556 0.88404479922356582 0.89972985860889032 0.94805655621840479 0.96707114958095819 1.0215543554867641 1.0931875866654177 1.1152307014336285 1.1546985087846842 1.2335935405827314 1.3670646918349656 1.4625321163739449 1.4676664835984470 1.6407949343652555 1.7746833818156369 1.7872490899485685 1.8416679317621236 1.8692673275971043 1.9137308469720158 2.1740980324255799 2.1821965829711480 2.2404636260664401 2.3014667058108604 2.3514492544922643 2.3913866124083354 2.4337182585227373 2.4684122866719327 2.5036245862378679 2.5646529314849853 2.7258605994431364 2.7614889334167945 2.7638883285163054 2.8609174198911531 2.8971038679543417 2.9198620347235731 2.9274393831982133 2.9738187394885811 3.0922642844899930 3.1026086579595131 3.1491680690084118 3.1967308521431983 3.2470970014061398 3.2841799915212695 3.3369480377331620 3.3644137720934211 3.3705011594304404 3.4332702727227868 3.4396323490018323 3.5334871257604972 3.7246739633180699 3.8286726020484276 3.9222004195617579 3.9374128382452596 4.0068265688227260 4.0768887399485054 4.6097316091819929 4.6240003538200165 4.6545597370875127 4.6719081456424512 4.9004783221121517 4.9806281846840355 5.4664733252123563 5.5221762689404663 5.5244607060101938 5.5246482017399403 5.5254993727178814 5.8519127599621257 5.9004895189026971 5.9180457995772189 5.9332609692240315 6.0817191278441314 6.7513931261891598 6.7516926953149801 6.7589286392060801 6.7638200004372919 6.7687047814102455 6.8084155659943182 6.8272909401718174 6.8788538744508596 7.0043045007706555 7.2638260157801806 7.2829305226829302 7.2916501153680615 7.2952896396692744 7.4901839772526797 7.9410241077875083 8.9729718841578947 9.0352931016867508 9.0667530621070469 9.2053930161023843 9.5961051869836211 9.8137614974662721 9.9181494307327274 14.579673512481701 + @CHECKOUT-I, Total execution time (CPU/WALL): 2321.78/ 644.97 seconds. +--executable xvtran finished with status 0 in 645.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320355051 + PPPH 114782973 + PPHH 10286510 + PHPH 5383813 + PHHH 965210 + HHHH 22875 + + TOTAL 451796432 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.351553912886 a.u. + E2(AA) = -0.310147695565 a.u. + E2(AB) = -1.465738902022 a.u. + E2(TOT) = -2.086034293153 a.u. + Total MP2 energy = -1715.437588206039 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.08029 [ 24 24 184 184]-0.08029 [ 24 15 184 30]-0.05670 +[ 15 24 30 184]-0.05670 [ 23 15 182 30]-0.04553 [ 15 23 30 182]-0.04553 +[ 14 24 28 184]-0.04553 [ 24 14 184 28]-0.04553 [ 23 23 182 182]-0.04226 +[ 14 14 28 28]-0.04226 [ 15 14 30 28]-0.04166 [ 14 15 28 30]-0.04166 +[ 24 23 184 182]-0.04166 [ 23 24 182 184]-0.04166 [ 23 14 182 28]-0.03504 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7097474359. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 80.56/ 67.97 seconds. +--executable xintprc finished with status 0 in 68.43 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.086034293153 a.u. + The total correlation energy is -1.699796026193 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.94602032E-01. + Largest element of DIIS residual : 0.94602032E-01. + The total correlation energy is -2.033959202681 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.89165862E-01. + Largest element of DIIS residual : 0.20171970E-01. + The total correlation energy is -1.896765627061 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.37397835E-01. + Largest element of DIIS residual : 0.16786317E-01. + The total correlation energy is -1.898682707388 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10813666E-01. + Largest element of DIIS residual : 0.77519290E-02. + The total correlation energy is -1.917258975159 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39633962E-02. + Largest element of DIIS residual : 0.36624928E-02. + The total correlation energy is -1.918722635902 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36943696E-02. + Largest element of DIIS residual : 0.25853165E-02. + The total correlation energy is -1.919425333118 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14880943E-02. + Largest element of DIIS residual : -0.83901760E-03. + The total correlation energy is -1.921189199764 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.80641054E-03. + Largest element of DIIS residual : 0.32193707E-03. + The total correlation energy is -1.920768177658 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.23675998E-03. + Largest element of DIIS residual : 0.14065210E-03. + The total correlation energy is -1.920669788414 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.14934929E-03. + Largest element of DIIS residual : 0.11726685E-03. + The total correlation energy is -1.920817293158 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.70083241E-04. + Largest element of DIIS residual : 0.65769609E-04. + The total correlation energy is -1.920728761733 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.48581774E-04. + Largest element of DIIS residual : 0.31203271E-04. + The total correlation energy is -1.920774978194 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20815651E-04. + Largest element of DIIS residual : 0.17865819E-04. + The total correlation energy is -1.920785497505 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11881407E-04. + Largest element of DIIS residual : 0.83275756E-05. + The total correlation energy is -1.920775858939 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.11048728E-04. + Largest element of DIIS residual : 0.68722368E-05. + The total correlation energy is -1.920779037486 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.44794235E-05. + Largest element of DIIS residual : -0.19413227E-05. + The total correlation energy is -1.920783271232 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.27908159E-05. + Largest element of DIIS residual : -0.17395826E-05. + The total correlation energy is -1.920779942108 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.16400721E-05. + Largest element of DIIS residual : 0.14090715E-05. + The total correlation energy is -1.920782068554 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.11174378E-05. + Largest element of DIIS residual : -0.11917356E-05. + The total correlation energy is -1.920781851082 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.71164813E-06. + Largest element of DIIS residual : 0.63479483E-06. + Amplitude equations converged in 20iterations. + The total correlation energy is -1.920781891018 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 182 ] 0.10760 [ 14 28 ] 0.10760 [ 13 33 ] 0.08112 +[ 13 25 ]-0.06586 [ 14 27 ]-0.06572 [ 23 181 ]-0.06572 +[ 13 38 ] 0.06105 [ 18 182 ]-0.05751 [ 8 28 ]-0.05751 +[ 13 32 ] 0.05120 [ 20 183 ] 0.04535 [ 13 35 ]-0.04369 +[ 13 29 ] 0.04333 [ 10 33 ] 0.04024 [ 10 32 ] 0.03724 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2966485749. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05868 [ 24 24 184 184]-0.05868 [ 23 23 182 182]-0.04019 +[ 14 14 28 28]-0.04019 [ 23 15 182 30]-0.02984 [ 15 23 30 182]-0.02984 +[ 24 14 184 28]-0.02984 [ 14 24 28 184]-0.02984 [ 24 15 184 30]-0.02919 +[ 15 24 30 184]-0.02919 [ 23 14 182 28]-0.02744 [ 14 23 28 182]-0.02744 +[ 20 20 183 183]-0.02666 [ 8 8 31 31]-0.02601 [ 18 18 185 185]-0.02601 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6900541790. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.086034293153 -1715.437588206039 DIIS + 1 -1.699796026193 -1715.051349939080 DIIS + 2 -2.033959202681 -1715.385513115568 DIIS + 3 -1.896765627061 -1715.248319539947 DIIS + 4 -1.898682707388 -1715.250236620274 DIIS + 5 -1.917258975159 -1715.268812888045 DIIS + 6 -1.918722635902 -1715.270276548789 DIIS + 7 -1.919425333118 -1715.270979246005 DIIS + 8 -1.921189199764 -1715.272743112650 DIIS + 9 -1.920768177658 -1715.272322090544 DIIS + 10 -1.920669788414 -1715.272223701300 DIIS + 11 -1.920817293158 -1715.272371206044 DIIS + 12 -1.920728761733 -1715.272282674620 DIIS + 13 -1.920774978194 -1715.272328891080 DIIS + 14 -1.920785497505 -1715.272339410392 DIIS + 15 -1.920775858939 -1715.272329771826 DIIS + 16 -1.920779037486 -1715.272332950372 DIIS + 17 -1.920783271232 -1715.272337184118 DIIS + 18 -1.920779942108 -1715.272333854994 DIIS + 19 -1.920782068554 -1715.272335981441 DIIS + 20 -1.920781891018 -1715.272335803904 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272335803904 + E(CCSD + T(CCSD)) = -1715.435238259391 + E(CCSD(T)) = -1715.402908100155 + @CHECKOUT-I, Total execution time (CPU/WALL): 312870.32/ 11568.50 seconds. +--executable xvcc finished with status 0 in 11568.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.63042490E-01. + Largest element of DIIS residual : -0.63042490E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.63244644E-01. + Largest element of DIIS residual : 0.64185741E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.67178913E-02. + Largest element of DIIS residual : 0.26992160E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14924425E-02. + Largest element of DIIS residual : -0.16785154E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.72485138E-03. + Largest element of DIIS residual : 0.59151902E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.52105393E-03. + Largest element of DIIS residual : -0.43703788E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17702465E-03. + Largest element of DIIS residual : 0.12286981E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10941198E-03. + Largest element of DIIS residual : -0.76441446E-04. + Convergence information after 9 iterations: + Largest element of residual vector : 0.34800979E-04. + Largest element of DIIS residual : -0.33766257E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.27710686E-04. + Largest element of DIIS residual : -0.25571166E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.14777277E-04. + Largest element of DIIS residual : -0.11659921E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.62600262E-05. + Largest element of DIIS residual : 0.40881398E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.49267495E-05. + Largest element of DIIS residual : -0.35890129E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.23837367E-05. + Largest element of DIIS residual : 0.25970851E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.15192182E-05. + Largest element of DIIS residual : 0.11792749E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.93349916E-06. + Largest element of DIIS residual : 0.67568286E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8545.35/ 563.05 seconds. +--executable xlambda finished with status 0 in 563.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.14 seconds. +--executable xprepfc2f finished with status 0 in 0.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.351553912886402 0.0000000000D+00 + + + calling reload -8919309671677 -8919309671985 -8919309552043 -8919309457179 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001009 + E(SCF)= -1713.351553912886402 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3392925202 -7111.4036862514 A1 A' (1) + 2 2 -31.9153084123 -868.4596935361 A1 A' (1) + 3 3 -27.4004943659 -745.6053575394 A1 A' (1) + 4 4 -27.3905785411 -745.3355342291 E A' (1) + 5 185 -27.3905785411 -745.3355342291 E A'' (2) + 6 5 -20.6614521493 -562.2266960365 A1 A' (1) + 7 6 -20.6590131002 -562.1603261348 A' (1) + 8 186 -20.6590129905 -562.1603231503 A'' (2) + 9 7 -20.6590129905 -562.1603231503 A' (1) + 10 8 -11.3854335345 -309.8133970819 A1 A' (1) + 11 9 -11.3848532238 -309.7976060248 A' (1) + 12 187 -11.3848515367 -309.7975601168 A'' (2) + 13 10 -11.3848515367 -309.7975601168 A' (1) + 14 11 -4.1168876216 -112.0262074862 A1 A' (1) + 15 12 -2.7053849852 -73.6172680777 A1 A' (1) + 16 188 -2.6946644457 -73.3255473652 E A'' (2) + 17 13 -2.6946644457 -73.3255473651 E A' (1) + 18 14 -1.5061584946 -40.9846562569 A1 A' (1) + 19 189 -1.5047646289 -40.9467272441 E A'' (2) + 20 15 -1.5047646289 -40.9467272441 E A' (1) + 21 16 -1.5045896968 -40.9419670997 A1 A' (1) + 22 17 -0.8377457040 -22.7962195446 A1 A' (1) + 23 190 -0.8057555484 -21.9257231542 E A'' (2) + 24 18 -0.8057555484 -21.9257231542 E A' (1) + 25 19 -0.8018550598 -21.8195854631 A1 A' (1) + 26 20 -0.7053704771 -19.1941064906 A1 A' (1) + 27 191 -0.6595688554 -17.9477810033 E A'' (2) + 28 21 -0.6595688554 -17.9477810033 E A' (1) + 29 22 -0.6461343201 -17.5822087128 E A' (1) + 30 192 -0.6461343201 -17.5822087128 E A'' (2) + 31 23 -0.6399082203 -17.4127879234 A1 A' (1) + 32 193 -0.6370435365 -17.3348359153 A2 A'' (2) + 33 194 -0.6331210100 -17.2280985419 E A'' (2) + 34 24 -0.6331210100 -17.2280985419 E A' (1) + 35 195 -0.6192434266 -16.8504702988 E A'' (2) + 36 25 -0.6192434266 -16.8504702988 E A' (1) + 37 26 -0.6005961570 -16.3430522957 A1 A' (1) + 38 27 -0.4890546477 -13.3078535227 E A' (1) + 39 196 -0.4890546477 -13.3078535227 E A'' (2) + 40 28 -0.3344813188 -9.1016994051 E A' (1) + 41 197 -0.3344813188 -9.1016994050 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0231266737 0.6293087852 A1 A' (1) + 43 30 0.0767686449 2.0889810295 A1 A' (1) + 44 198 0.1026110643 2.7921890119 E A'' (2) + 45 31 0.1026110643 2.7921890119 E A' (1) + 46 32 0.1127880342 3.0691184406 E A' (1) + 47 199 0.1127880342 3.0691184406 E A'' (2) + 48 33 0.1254640595 3.4140506247 A1 A' (1) + 49 200 0.1382826737 3.7628628503 A2 A'' (2) + 50 201 0.1510691287 4.1107999807 E A'' (2) + 51 34 0.1510691287 4.1107999809 E A' (1) + 52 202 0.1926417069 5.2420473444 E A'' (2) + 53 35 0.1926417069 5.2420473447 E A' (1) + 54 36 0.2462674089 6.7012768819 A1 A' (1) + 55 37 0.2808860362 7.6432976219 A1 A' (1) + 56 203 0.3339978758 9.0885442520 E A'' (2) + 57 38 0.3339978760 9.0885442599 E A' (1) + 58 39 0.3550334221 9.6609505693 A1 A' (1) + 59 40 0.3693349347 10.0501145099 A1 A' (1) + 60 41 0.3739618816 10.1760201368 E A' (1) + 61 204 0.3739618816 10.1760201368 E A'' (2) + 62 42 0.4369585448 11.8902464927 A1 A' (1) + 63 205 0.4432859832 12.0624248456 E A'' (2) + 64 43 0.4432859836 12.0624248552 E A' (1) + 65 206 0.4844941216 13.1837552972 E A'' (2) + 66 44 0.4844941216 13.1837552983 E A' (1) + 67 207 0.5196605613 14.1406827727 E A'' (2) + 68 45 0.5196605614 14.1406827728 E A' (1) + 69 46 0.5252741887 14.2934373391 A1 A' (1) + 70 208 0.5282075741 14.3732588141 A2 A'' (2) + 71 209 0.5625437332 15.3075932043 E A'' (2) + 72 47 0.5625437332 15.3075932044 E A' (1) + 73 48 0.5654875707 15.3876990931 A1 A' (1) + 74 210 0.6412328041 17.4488316809 E A'' (2) + 75 49 0.6412328056 17.4488317215 E A' (1) + 76 50 0.6655232938 18.1098095095 A1 A' (1) + 77 211 0.6962683327 18.9464245499 E A'' (2) + 78 51 0.6962683328 18.9464245535 E A' (1) + 79 52 0.7140225739 19.4295420154 A1 A' (1) + 80 53 0.7261449918 19.7594097748 A1 A' (1) + 81 54 0.7599869512 20.6802963070 A1 A' (1) + 82 212 0.7658564822 20.8400143672 E A'' (2) + 83 55 0.7658564822 20.8400143673 E A' (1) + 84 213 0.8127908438 22.1171632737 E A'' (2) + 85 56 0.8127908438 22.1171632742 E A' (1) + 86 214 0.8200156597 22.3137605096 A2 A'' (2) + 87 215 0.8565473172 23.3078374499 E A'' (2) + 88 57 0.8565473173 23.3078374499 E A' (1) + 89 58 0.8605696353 23.4172902877 A1 A' (1) + 90 216 0.8840447992 24.0560819744 E A'' (2) + 91 59 0.8840447993 24.0560819752 E A' (1) + 92 217 0.8997298586 24.4828941390 A2 A'' (2) + 93 60 0.9283946509 25.2629027912 A1 A' (1) + 94 218 0.9480565562 25.7979304361 E A'' (2) + 95 61 0.9480565562 25.7979304365 E A' (1) + 96 219 0.9670711496 26.3153438263 E A'' (2) + 97 62 0.9670711498 26.3153438317 E A' (1) + 98 220 1.0215543555 27.7979072311 E A'' (2) + 99 63 1.0215543558 27.7979072391 E A' (1) + 100 64 1.0334927657 28.1227678884 A1 A' (1) + 101 221 1.0931875867 29.7471465489 E A'' (2) + 102 65 1.0931875882 29.7471465895 E A' (1) + 103 222 1.1152307014 30.3469701962 E A'' (2) + 104 66 1.1152307020 30.3469702129 E A' (1) + 105 67 1.1294999892 30.7352572568 A1 A' (1) + 106 223 1.1546985088 31.4209438339 A2 A'' (2) + 107 224 1.2335935406 33.5677867926 E A'' (2) + 108 68 1.2335935434 33.5677868705 E A' (1) + 109 69 1.2336967591 33.5705955103 A1 A' (1) + 110 70 1.3109838926 35.6736853334 A1 A' (1) + 111 225 1.3670646918 37.1997214621 E A'' (2) + 112 71 1.3670646920 37.1997214657 E A' (1) + 113 72 1.4140493267 38.4782383741 A1 A' (1) + 114 226 1.4625321164 39.7975221535 E A'' (2) + 115 73 1.4625321164 39.7975221544 E A' (1) + 116 227 1.4676664836 39.9372353885 E A'' (2) + 117 74 1.4676664836 39.9372353891 E A' (1) + 118 75 1.4898743531 40.5415422401 A1 A' (1) + 119 76 1.5008800857 40.8410234503 A1 A' (1) + 120 228 1.6407949344 44.6483000398 E A'' (2) + 121 77 1.6407949344 44.6483000408 E A' (1) + 122 78 1.7498502177 47.6158451652 A1 A' (1) + 123 229 1.7746833818 48.2915899162 A2 A'' (2) + 124 79 1.7872490899 48.6335202179 E A' (1) + 125 230 1.7872490899 48.6335202179 E A'' (2) + 126 231 1.8416679318 50.1143321867 E A'' (2) + 127 80 1.8416679318 50.1143321873 E A' (1) + 128 232 1.8692673276 50.8653499283 E A'' (2) + 129 81 1.8692673276 50.8653499296 E A' (1) + 130 82 1.9036578286 51.8011630359 A1 A' (1) + 131 233 1.9137308470 52.0752638014 E A'' (2) + 132 83 1.9137308470 52.0752638031 E A' (1) + 133 234 2.1740980324 59.1602151095 A2 A'' (2) + 134 235 2.1821965830 59.3805878734 E A'' (2) + 135 84 2.1821965832 59.3805878787 E A' (1) + 136 85 2.2306090066 60.6979568948 A1 A' (1) + 137 236 2.2404636261 60.9661147226 E A'' (2) + 138 86 2.2404636261 60.9661147233 E A' (1) + 139 87 2.2569131985 61.4137303440 A1 A' (1) + 140 237 2.3014667058 62.6260929142 E A'' (2) + 141 88 2.3014667058 62.6260929143 E A' (1) + 142 89 2.3330694592 63.4860475518 A1 A' (1) + 143 238 2.3514492545 63.9861872096 E A'' (2) + 144 90 2.3514492545 63.9861872098 E A' (1) + 145 239 2.3913866124 65.0729379679 A2 A'' (2) + 146 91 2.4202150944 65.8574008448 A1 A' (1) + 147 240 2.4337182585 66.2248406202 E A'' (2) + 148 92 2.4337182587 66.2248406260 E A' (1) + 149 241 2.4684122867 67.1689131219 E A'' (2) + 150 93 2.4684122867 67.1689131223 E A' (1) + 151 94 2.4744572267 67.3334043021 A1 A' (1) + 152 95 2.5036245862 68.1270885057 E A' (1) + 153 242 2.5036245862 68.1270885058 E A'' (2) + 154 96 2.5380328027 69.0633836752 A1 A' (1) + 155 243 2.5646529315 69.7877542066 E A'' (2) + 156 97 2.5646529317 69.7877542131 E A' (1) + 157 244 2.7258605994 74.1744378664 E A'' (2) + 158 98 2.7258605995 74.1744378672 E A' (1) + 159 99 2.7372755594 74.4850547170 A1 A' (1) + 160 245 2.7614889334 75.1439341221 A2 A'' (2) + 161 246 2.7638883285 75.2092249820 E A'' (2) + 162 100 2.7638883288 75.2092249892 E A' (1) + 163 101 2.8065824189 76.3709902435 A1 A' (1) + 164 247 2.8609174199 77.8495207884 A2 A'' (2) + 165 248 2.8971038680 78.8342041005 E A'' (2) + 166 102 2.8971038680 78.8342041006 E A' (1) + 167 249 2.9198620347 79.4534853020 A2 A'' (2) + 168 103 2.9251151925 79.5964309915 A1 A' (1) + 169 250 2.9274393832 79.6596754365 E A'' (2) + 170 104 2.9274393833 79.6596754396 E A' (1) + 171 105 2.9441642815 80.1147830573 A1 A' (1) + 172 106 2.9738187395 80.9217218823 E A' (1) + 173 251 2.9738187395 80.9217218823 E A'' (2) + 174 107 3.0786254597 83.7736577290 A1 A' (1) + 175 252 3.0922642845 84.1447890194 E A'' (2) + 176 108 3.0922642845 84.1447890194 E A' (1) + 177 253 3.1026086580 84.4262737319 A2 A'' (2) + 178 254 3.1491680690 85.6932197168 E A'' (2) + 179 109 3.1491680690 85.6932197175 E A' (1) + 180 255 3.1967308521 86.9874688443 E A'' (2) + 181 110 3.1967308522 86.9874688462 E A' (1) + 182 111 3.2147248549 87.4771105527 A1 A' (1) + 183 256 3.2470970014 88.3580014423 A2 A'' (2) + 184 112 3.2571173074 88.6306678305 A1 A' (1) + 185 257 3.2841799915 89.3670809039 E A'' (2) + 186 113 3.2841799915 89.3670809046 E A' (1) + 187 258 3.3369480377 90.8029724406 E A'' (2) + 188 114 3.3369480378 90.8029724422 E A' (1) + 189 259 3.3644137721 91.5503530687 E A'' (2) + 190 115 3.3644137723 91.5503530756 E A' (1) + 191 260 3.3705011594 91.7159992994 E A'' (2) + 192 116 3.3705011597 91.7159993060 E A' (1) + 193 117 3.3833165502 92.0647238105 A1 A' (1) + 194 261 3.4332702727 93.4240337069 A2 A'' (2) + 195 262 3.4396323490 93.5971546037 E A'' (2) + 196 118 3.4396323490 93.5971546038 E A' (1) + 197 119 3.4686239898 94.3860572558 A1 A' (1) + 198 263 3.5334871258 96.1510729180 E A'' (2) + 199 120 3.5334871258 96.1510729200 E A' (1) + 200 121 3.6309544674 98.8032941200 A1 A' (1) + 201 264 3.7246739633 101.3535312558 E A'' (2) + 202 122 3.7246739659 101.3535313255 E A' (1) + 203 123 3.8115586545 103.7177839002 A1 A' (1) + 204 265 3.8286726020 104.1834780874 E A'' (2) + 205 124 3.8286726022 104.1834780921 E A' (1) + 206 125 3.8312465454 104.2535186457 A1 A' (1) + 207 266 3.9222004196 106.7284993883 E A'' (2) + 208 126 3.9222004196 106.7284993903 E A' (1) + 209 267 3.9374128382 107.1424503456 E A'' (2) + 210 127 3.9374128383 107.1424503459 E A' (1) + 211 268 4.0068265688 109.0312939815 A2 A'' (2) + 212 128 4.0288774322 109.6313284789 A1 A' (1) + 213 269 4.0768887399 110.9377825819 E A'' (2) + 214 129 4.0768887400 110.9377825821 E A' (1) + 215 130 4.1082587536 111.7914040495 A1 A' (1) + 216 270 4.6097316092 125.4371741886 E A'' (2) + 217 131 4.6097316092 125.4371741900 E A' (1) + 218 132 4.6203017565 125.7248025205 A1 A' (1) + 219 271 4.6240003538 125.8254464695 E A'' (2) + 220 133 4.6240003538 125.8254464697 E A' (1) + 221 272 4.6545597371 126.6570095641 E A'' (2) + 222 134 4.6545597371 126.6570095657 E A' (1) + 223 273 4.6719081456 127.1290837607 A2 A'' (2) + 224 135 4.7409398461 129.0075318283 A1 A' (1) + 225 136 4.8728211728 132.5962051736 A1 A' (1) + 226 274 4.9004783221 133.3487944664 E A'' (2) + 227 137 4.9004783230 133.3487944902 E A' (1) + 228 138 4.9806281847 135.5297831062 E A' (1) + 229 275 4.9806281847 135.5297831063 E A'' (2) + 230 139 4.9968525523 135.9712705943 A1 A' (1) + 231 140 5.2071342811 141.6933273392 A1 A' (1) + 232 276 5.4664733252 148.7503014982 E A'' (2) + 233 141 5.4664733253 148.7503015006 E A' (1) + 234 277 5.5221762689 150.2660556565 A2 A'' (2) + 235 142 5.5235501498 150.3034408550 A1 A' (1) + 236 278 5.5244607060 150.3282183495 A2 A'' (2) + 237 143 5.5246482017 150.3333203677 E A' (1) + 238 279 5.5246482017 150.3333203677 E A'' (2) + 239 144 5.5254130707 150.3541335096 A1 A' (1) + 240 280 5.5254993727 150.3564819075 E A'' (2) + 241 145 5.5254993727 150.3564819075 E A' (1) + 242 281 5.8519127600 159.2386417347 E A'' (2) + 243 146 5.8519127600 159.2386417348 E A' (1) + 244 282 5.9004895189 160.5604825465 A2 A'' (2) + 245 147 5.9076703393 160.7558826033 A1 A' (1) + 246 283 5.9180457996 161.0382132311 E A'' (2) + 247 148 5.9180457996 161.0382132311 E A' (1) + 248 284 5.9332609692 161.4522390458 E A'' (2) + 249 149 5.9332609692 161.4522390459 E A' (1) + 250 150 6.0544412373 164.7497217810 A1 A' (1) + 251 285 6.0817191278 165.4919909189 E A'' (2) + 252 151 6.0817191279 165.4919909211 E A' (1) + 253 286 6.7513931262 183.7147468409 E A'' (2) + 254 152 6.7513931262 183.7147468409 E A' (1) + 255 287 6.7516926953 183.7228985312 A2 A'' (2) + 256 288 6.7589286392 183.9197985747 E A'' (2) + 257 153 6.7589286392 183.9197985747 E A' (1) + 258 154 6.7624776970 184.0163733483 A1 A' (1) + 259 289 6.7638200004 184.0528992805 E A'' (2) + 260 155 6.7638200004 184.0528992808 E A' (1) + 261 290 6.7687047814 184.1858209284 E A'' (2) + 262 156 6.7687047814 184.1858209284 E A' (1) + 263 157 6.7805082951 184.5070108637 A1 A' (1) + 264 291 6.8084155660 185.2664063128 A2 A'' (2) + 265 158 6.8272909402 185.7800313563 E A' (1) + 266 292 6.8272909402 185.7800313564 E A'' (2) + 267 293 6.8788538745 187.1831301303 E A'' (2) + 268 159 6.8788538745 187.1831301303 E A' (1) + 269 160 6.9434916073 188.9420122621 A1 A' (1) + 270 161 6.9725651208 189.7331427840 A1 A' (1) + 271 294 7.0043045008 190.5968152208 E A'' (2) + 272 162 7.0043045008 190.5968152227 E A' (1) + 273 295 7.2638260158 197.6587546663 E A'' (2) + 274 163 7.2638260158 197.6587546664 E A' (1) + 275 164 7.2712712876 197.8613508125 A1 A' (1) + 276 296 7.2829305227 198.1786147283 E A'' (2) + 277 165 7.2829305227 198.1786147283 E A' (1) + 278 297 7.2916501154 198.4158869079 A2 A'' (2) + 279 298 7.2952896397 198.5149233991 E A'' (2) + 280 166 7.2952896397 198.5149233998 E A' (1) + 281 299 7.4901839773 203.8182679416 E A'' (2) + 282 167 7.4901839773 203.8182679416 E A' (1) + 283 168 7.4909027260 203.8378260893 A1 A' (1) + 284 169 7.5026939053 204.1586803892 A1 A' (1) + 285 170 7.9363758938 215.9597672530 A1 A' (1) + 286 300 7.9410241078 216.0862515856 E A'' (2) + 287 171 7.9410241080 216.0862515912 E A' (1) + 288 172 8.1192956609 220.9372671665 A1 A' (1) + 289 301 8.9729718842 244.1669781772 A2 A'' (2) + 290 173 9.0242461777 245.5622226361 A1 A' (1) + 291 302 9.0352931017 245.8628247214 E A'' (2) + 292 174 9.0352931017 245.8628247215 E A' (1) + 293 303 9.0667530621 246.7188937661 E A'' (2) + 294 175 9.0667530621 246.7188937661 E A' (1) + 295 176 9.1351938703 248.5812628386 A1 A' (1) + 296 304 9.2053930161 250.4914787088 E A'' (2) + 297 177 9.2053930162 250.4914787112 E A' (1) + 298 305 9.5961051870 261.1232973897 E A'' (2) + 299 178 9.5961051870 261.1232973898 E A' (1) + 300 306 9.8137614975 267.0460267037 A2 A'' (2) + 301 307 9.9181494307 269.8865667782 E A'' (2) + 302 179 9.9181494308 269.8865667808 E A' (1) + 303 180 10.0471274656 273.3962375356 A1 A' (1) + 304 181 10.1766919723 276.9218670006 A1 A' (1) + 305 308 14.5796735125 396.7330857950 E A'' (2) + 306 182 14.5796735125 396.7330857957 E A' (1) + 307 183 14.6322701274 398.1643124478 A1 A' (1) + 308 184 14.7826947820 402.2575753979 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 21.10/ 8.60 seconds. +--executable xvscf finished with status 0 in 8.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 149295722 AO integrals were read. + 174859859 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112022611 AO integrals were read. + 131891141 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 217229113 AO integrals were read. + 260257751 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3392925 1 155 5.5235501 1 + 2 -31.9153084 1 156 5.5246482 1 + 3 -27.4004944 1 157 5.5254131 1 + 4 -27.3905785 1 158 5.5254994 1 + 5 -20.6614521 1 159 5.8519128 1 + 6 -20.6590131 1 160 5.9076703 1 + 7 -20.6590130 1 161 5.9180458 1 + 8 -11.3854335 1 162 5.9332610 1 + 9 -11.3848532 1 163 6.0544412 1 + 10 -11.3848515 1 164 6.0817191 1 + 11 -4.1168876 1 165 6.7513931 1 + 12 -2.7053850 1 166 6.7589286 1 + 13 -2.6946644 1 167 6.7624777 1 + 14 -1.5061585 1 168 6.7638200 1 + 15 -1.5047646 1 169 6.7687048 1 + 16 -1.5045897 1 170 6.7805083 1 + 17 -0.8377457 1 171 6.8272909 1 + 18 -0.8057555 1 172 6.8788539 1 + 19 -0.8018551 1 173 6.9434916 1 + 20 -0.7053705 1 174 6.9725651 1 + 21 -0.6595689 1 175 7.0043045 1 + 22 -0.6461343 1 176 7.2638260 1 + 23 -0.6399082 1 177 7.2712713 1 + 24 -0.6331210 1 178 7.2829305 1 + 25 -0.6192434 1 179 7.2952896 1 + 26 -0.6005962 1 180 7.4901840 1 + 27 -0.4890546 1 181 7.4909027 1 + 28 -0.3344813 1 182 7.5026939 1 + 29 -27.3905785 2 183 7.9363759 1 + 30 -20.6590130 2 184 7.9410241 1 + 31 -11.3848515 2 185 8.1192957 1 + 32 -2.6946644 2 186 9.0242462 1 + 33 -1.5047646 2 187 9.0352931 1 + 34 -0.8057555 2 188 9.0667531 1 + 35 -0.6595689 2 189 9.1351939 1 + 36 -0.6461343 2 190 9.2053930 1 + 37 -0.6370435 2 191 9.5961052 1 + 38 -0.6331210 2 192 9.9181494 1 + 39 -0.6192434 2 193 10.0471275 1 + 40 -0.4890546 2 194 10.1766920 1 + 41 -0.3344813 2 195 14.5796735 1 + 42 0.0231267 1 196 14.6322701 1 + 43 0.0767686 1 197 14.7826948 1 + 44 0.1026111 1 198 0.1026111 2 + 45 0.1127880 1 199 0.1127880 2 + 46 0.1254641 1 200 0.1382827 2 + 47 0.1510691 1 201 0.1510691 2 + 48 0.1926417 1 202 0.1926417 2 + 49 0.2462674 1 203 0.3339979 2 + 50 0.2808860 1 204 0.3739619 2 + 51 0.3339979 1 205 0.4432860 2 + 52 0.3550334 1 206 0.4844941 2 + 53 0.3693349 1 207 0.5196606 2 + 54 0.3739619 1 208 0.5282076 2 + 55 0.4369585 1 209 0.5625437 2 + 56 0.4432860 1 210 0.6412328 2 + 57 0.4844941 1 211 0.6962683 2 + 58 0.5196606 1 212 0.7658565 2 + 59 0.5252742 1 213 0.8127908 2 + 60 0.5625437 1 214 0.8200157 2 + 61 0.5654876 1 215 0.8565473 2 + 62 0.6412328 1 216 0.8840448 2 + 63 0.6655233 1 217 0.8997299 2 + 64 0.6962683 1 218 0.9480566 2 + 65 0.7140226 1 219 0.9670711 2 + 66 0.7261450 1 220 1.0215544 2 + 67 0.7599870 1 221 1.0931876 2 + 68 0.7658565 1 222 1.1152307 2 + 69 0.8127908 1 223 1.1546985 2 + 70 0.8565473 1 224 1.2335935 2 + 71 0.8605696 1 225 1.3670647 2 + 72 0.8840448 1 226 1.4625321 2 + 73 0.9283947 1 227 1.4676665 2 + 74 0.9480566 1 228 1.6407949 2 + 75 0.9670711 1 229 1.7746834 2 + 76 1.0215544 1 230 1.7872491 2 + 77 1.0334928 1 231 1.8416679 2 + 78 1.0931876 1 232 1.8692673 2 + 79 1.1152307 1 233 1.9137308 2 + 80 1.1295000 1 234 2.1740980 2 + 81 1.2335935 1 235 2.1821966 2 + 82 1.2336968 1 236 2.2404636 2 + 83 1.3109839 1 237 2.3014667 2 + 84 1.3670647 1 238 2.3514493 2 + 85 1.4140493 1 239 2.3913866 2 + 86 1.4625321 1 240 2.4337183 2 + 87 1.4676665 1 241 2.4684123 2 + 88 1.4898744 1 242 2.5036246 2 + 89 1.5008801 1 243 2.5646529 2 + 90 1.6407949 1 244 2.7258606 2 + 91 1.7498502 1 245 2.7614889 2 + 92 1.7872491 1 246 2.7638883 2 + 93 1.8416679 1 247 2.8609174 2 + 94 1.8692673 1 248 2.8971039 2 + 95 1.9036578 1 249 2.9198620 2 + 96 1.9137308 1 250 2.9274394 2 + 97 2.1821966 1 251 2.9738187 2 + 98 2.2306090 1 252 3.0922643 2 + 99 2.2404636 1 253 3.1026087 2 + 100 2.2569132 1 254 3.1491681 2 + 101 2.3014667 1 255 3.1967309 2 + 102 2.3330695 1 256 3.2470970 2 + 103 2.3514493 1 257 3.2841800 2 + 104 2.4202151 1 258 3.3369480 2 + 105 2.4337183 1 259 3.3644138 2 + 106 2.4684123 1 260 3.3705012 2 + 107 2.4744572 1 261 3.4332703 2 + 108 2.5036246 1 262 3.4396323 2 + 109 2.5380328 1 263 3.5334871 2 + 110 2.5646529 1 264 3.7246740 2 + 111 2.7258606 1 265 3.8286726 2 + 112 2.7372756 1 266 3.9222004 2 + 113 2.7638883 1 267 3.9374128 2 + 114 2.8065824 1 268 4.0068266 2 + 115 2.8971039 1 269 4.0768887 2 + 116 2.9251152 1 270 4.6097316 2 + 117 2.9274394 1 271 4.6240004 2 + 118 2.9441643 1 272 4.6545597 2 + 119 2.9738187 1 273 4.6719081 2 + 120 3.0786255 1 274 4.9004783 2 + 121 3.0922643 1 275 4.9806282 2 + 122 3.1491681 1 276 5.4664733 2 + 123 3.1967309 1 277 5.5221763 2 + 124 3.2147249 1 278 5.5244607 2 + 125 3.2571173 1 279 5.5246482 2 + 126 3.2841800 1 280 5.5254994 2 + 127 3.3369480 1 281 5.8519128 2 + 128 3.3644138 1 282 5.9004895 2 + 129 3.3705012 1 283 5.9180458 2 + 130 3.3833166 1 284 5.9332610 2 + 131 3.4396323 1 285 6.0817191 2 + 132 3.4686240 1 286 6.7513931 2 + 133 3.5334871 1 287 6.7516927 2 + 134 3.6309545 1 288 6.7589286 2 + 135 3.7246740 1 289 6.7638200 2 + 136 3.8115587 1 290 6.7687048 2 + 137 3.8286726 1 291 6.8084156 2 + 138 3.8312465 1 292 6.8272909 2 + 139 3.9222004 1 293 6.8788539 2 + 140 3.9374128 1 294 7.0043045 2 + 141 4.0288774 1 295 7.2638260 2 + 142 4.0768887 1 296 7.2829305 2 + 143 4.1082588 1 297 7.2916501 2 + 144 4.6097316 1 298 7.2952896 2 + 145 4.6203018 1 299 7.4901840 2 + 146 4.6240004 1 300 7.9410241 2 + 147 4.6545597 1 301 8.9729719 2 + 148 4.7409398 1 302 9.0352931 2 + 149 4.8728212 1 303 9.0667531 2 + 150 4.9004783 1 304 9.2053930 2 + 151 4.9806282 1 305 9.5961052 2 + 152 4.9968526 1 306 9.8137615 2 + 153 5.2071343 1 307 9.9181494 2 + 154 5.4664733 1 308 14.5796735 2 +------------------------------------------------------------------------ + -261.33929252018123 -31.915308412291353 -27.400494365875460 -27.390578541078785 -20.661452149343202 -20.659013100185568 -20.659012990509165 -11.385433534477011 -11.384853223770852 -11.384851536683513 -4.1168876216040857 -2.7053849852317846 -2.6946644456579953 -1.5061584945714135 -1.5047646289122072 -1.5045896968147541 -0.83774570404836046 -0.80575554839898866 -0.80185505978785854 -0.70537047706873879 -0.65956885541184740 -0.64613432012394290 -0.63990822030026318 -0.63312101000539922 -0.61924342658568143 -0.60059615696277813 -0.48905464772270502 -0.33448131876545251 -27.390578541078096 -20.659012990509378 -11.384851536683804 -2.6946644456587099 -1.5047646289127341 -0.80575554839945362 -0.65956885541214838 -0.64613432012379990 -0.63704353654173906 -0.63312101000552801 -0.61924342658602571 -0.48905464772229307 -0.33448131876331932 2.3126673715709867E-002 7.6768644899217531E-002 0.10261106430731409 0.11278803416632600 0.12546405945423880 0.15106912869915037 0.19264170687932733 0.24626740887753459 0.28088603616736624 0.33399787604727649 0.35503342212561567 0.36933493465597061 0.37396188158406457 0.43695854480774504 0.44328598358766125 0.48449412161580435 0.51966056135318517 0.52527418871081200 0.56254373323699036 0.56548757065733557 0.64123280558586504 0.66552329381006814 0.69626833281540990 0.71402257392907464 0.72614499176087877 0.75998695115873893 0.76585648223013125 0.81279084378280952 0.85654731725050515 0.86056963526787278 0.88404479925064117 0.92839465086366213 0.94805655623094309 0.96707114977724262 1.0215543557822104 1.0334927656916035 1.0931875881601214 1.1152307020471546 1.1294999892126414 1.2335935434463727 1.2336967590658849 1.3109838926231283 1.3670646919650453 1.4140493266547092 1.4625321164098959 1.4676664836191100 1.4898743531011376 1.5008800857328699 1.6407949344017962 1.7498502176567770 1.7872490899483080 1.8416679317848099 1.8692673276430487 1.9036578285807291 1.9137308470358725 2.1821965831652976 2.2306090066246540 2.2404636260922155 2.2569131984651607 2.3014667058173366 2.3330694591507668 2.3514492544966306 2.4202150944229253 2.4337182587327124 2.4684122866868963 2.4744572266790459 2.5036245862346229 2.5380328026700387 2.5646529317262603 2.7258605994728988 2.7372755593535292 2.7638883287792124 2.8065824188666153 2.8971038679577505 2.9251151924715044 2.9274393833151975 2.9441642815284488 2.9738187394880242 3.0786254597027427 3.0922642844904051 3.1491680690347796 3.1967308522154463 3.2147248549197140 3.2571173074006357 3.2841799915468317 3.3369480377894805 3.3644137723495509 3.3705011596736116 3.3833165501790519 3.4396323490029990 3.4686239897606019 3.5334871258332603 3.6309544673850507 3.7246739658796164 3.8115586545364062 3.8286726022207387 3.8312465453584013 3.9222004196339544 3.9374128382574041 4.0288774321898932 4.0768887399565203 4.1082587535574886 4.6097316092358760 4.6203017565247322 4.6240003538259593 4.6545597371463732 4.7409398460895780 4.8728211728321087 4.9004783229877367 4.9806281846797384 4.9968525523157190 5.2071342811333414 5.4664733252981081 5.5235501497874600 5.5246482017396552 5.5254130706784323 5.5254993727184738 5.8519127599649767 5.9076703392936460 5.9180457995783353 5.9332609692260991 6.0544412373021652 6.0817191279255320 6.7513931261894191 6.7589286392061663 6.7624776970462026 6.7638200004495310 6.7687047814131773 6.7805082950562507 6.8272909401702870 6.8788538744533074 6.9434916073428257 6.9725651208175021 7.0043045008400338 7.2638260157836765 7.2712712876083554 7.2829305226845742 7.2952896396968345 7.4901839772528165 7.4909027260011163 7.5026939052714736 7.9363758938104310 7.9410241079931616 8.1192956608919680 9.0242461776517331 9.0352931016919040 9.0667530621076953 9.1351938703207445 9.2053930161874860 9.5961051869840936 9.9181494308306952 10.047127465619250 10.176691972250691 14.579673512508386 14.632270127353536 14.782694781989044 0.10261106430399625 0.11278803416634336 0.13828267365119831 0.15106912868983652 0.19264170686878843 0.33399787575777939 0.37396188158445193 0.44328598323211704 0.48449412157272520 0.51966056134879690 0.52820757411657138 0.56254373323402596 0.64123280409572536 0.69626833268340538 0.76585648222464719 0.81279084376542488 0.82001565968071022 0.85654731724985556 0.88404479922356582 0.89972985860889032 0.94805655621840479 0.96707114958095819 1.0215543554867641 1.0931875866654177 1.1152307014336285 1.1546985087846842 1.2335935405827314 1.3670646918349656 1.4625321163739449 1.4676664835984470 1.6407949343652555 1.7746833818156369 1.7872490899485685 1.8416679317621236 1.8692673275971043 1.9137308469720158 2.1740980324255799 2.1821965829711480 2.2404636260664401 2.3014667058108604 2.3514492544922643 2.3913866124083354 2.4337182585227373 2.4684122866719327 2.5036245862378679 2.5646529314849853 2.7258605994431364 2.7614889334167945 2.7638883285163054 2.8609174198911531 2.8971038679543417 2.9198620347235731 2.9274393831982133 2.9738187394885811 3.0922642844899930 3.1026086579595131 3.1491680690084118 3.1967308521431983 3.2470970014061398 3.2841799915212695 3.3369480377331620 3.3644137720934211 3.3705011594304404 3.4332702727227868 3.4396323490018323 3.5334871257604972 3.7246739633180699 3.8286726020484276 3.9222004195617579 3.9374128382452596 4.0068265688227260 4.0768887399485054 4.6097316091819929 4.6240003538200165 4.6545597370875127 4.6719081456424512 4.9004783221121517 4.9806281846840355 5.4664733252123563 5.5221762689404663 5.5244607060101938 5.5246482017399403 5.5254993727178814 5.8519127599621257 5.9004895189026971 5.9180457995772189 5.9332609692240315 6.0817191278441314 6.7513931261891598 6.7516926953149801 6.7589286392060801 6.7638200004372919 6.7687047814102455 6.8084155659943182 6.8272909401718174 6.8788538744508596 7.0043045007706555 7.2638260157801806 7.2829305226829302 7.2916501153680615 7.2952896396692744 7.4901839772526797 7.9410241077875083 8.9729718841578947 9.0352931016867508 9.0667530621070469 9.2053930161023843 9.5961051869836211 9.8137614974662721 9.9181494307327274 14.579673512481701 + @CHECKOUT-I, Total execution time (CPU/WALL): 2437.17/ 715.83 seconds. +--executable xvtran finished with status 0 in 716.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320355051 + PPPH 196192524 + PPHH 30058683 + PHPH 15471270 + PHHH 4742987 + HHHH 188236 + + TOTAL 567008751 + @CHECKOUT-I, Total execution time (CPU/WALL): 86.45/ 83.48 seconds. +--executable xintprc finished with status 0 in 84.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.54/ 13.59 seconds. +--executable xfillfc finished with status 0 in 13.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00122 2.00122 2.00077 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98033 1.98033 1.98020 1.96121 1.96117 1.96117 + 1.95992 1.94969 1.93862 1.93862 1.93803 1.93803 1.93602 1.93486 + 1.93486 1.93106 1.92987 1.92987 1.91393 1.90424 1.90424 1.87371 + 1.87371 0.12092 0.12092 0.10214 0.10214 0.08460 0.07794 0.06861 + 0.06673 0.06673 0.02761 0.02614 0.02614 0.02399 0.02354 0.02354 + 0.02115 0.01799 0.01799 0.01324 0.01283 0.01283 0.01242 0.01224 + 0.01035 0.01013 0.01013 0.00921 0.00918 0.00918 0.00901 0.00901 + 0.00866 0.00866 0.00864 0.00864 0.00847 0.00801 0.00799 0.00792 + 0.00792 0.00743 0.00708 0.00706 0.00706 0.00697 0.00697 0.00660 + 0.00660 0.00596 0.00596 0.00545 0.00545 0.00540 0.00502 0.00447 + 0.00447 0.00422 0.00388 0.00388 0.00336 0.00336 0.00331 0.00308 + 0.00308 0.00306 0.00293 0.00274 0.00274 0.00255 0.00242 0.00242 + 0.00227 0.00227 0.00227 0.00212 0.00212 0.00183 0.00174 0.00160 + 0.00160 0.00157 0.00157 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00127 0.00127 0.00117 0.00115 0.00109 0.00109 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00078 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00042 0.00042 0.00040 0.00037 0.00037 0.00037 0.00037 0.00036 + 0.00036 0.00036 0.00036 0.00035 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00022 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00017 0.00016 0.00016 0.00016 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2313.48/ 414.49 seconds. +--executable xdens finished with status 0 in 415.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 154.25/ 141.70 seconds. +--executable xanti finished with status 0 in 142.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2616.53/ 87.12 seconds. +--executable xbcktrn finished with status 0 in 87.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3784645126 + FE#1 y -0.0000000002 + C #2 x 1.2325939573 + C #2 y 0.0000000000 + C #3 x 0.0780998490 + C #3 y 1.3539276162 + C #3 z -2.3450714208 + C #4 x 0.0390499245 + C #4 y -1.3539276161 + O #5 x -1.6019743949 + O #5 y -0.0000000000 + O #6 x -0.0841558990 + O #6 y -1.6236484269 + O #6 z 2.8122415691 + O #7 x -0.0420779495 + O #7 y 1.6236484271 + + + FE#1 0.3784645126 -0.0000000002 0.0000000000 + C #2 1.2325939573 0.0000000000 0.0000000000 + C #3 1 0.0390499245 0.6769638081 -1.1725357104 + C #3 2 0.0390499245 0.6769638081 1.1725357104 + C #4 0.0390499245 -1.3539276161 0.0000000000 + O #5 -1.6019743949 -0.0000000000 0.0000000000 + O #6 1 -0.0420779495 -0.8118242135 1.4061207846 + O #6 2 -0.0420779495 -0.8118242135 -1.4061207846 + O #7 -0.0420779495 1.6236484271 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -44.8745627772 + FE#1 y 0.0000000082 + C #2 x 9.1764908901 + C #2 y -0.0000000021 + C #3 x -10.0397395659 + C #3 y 6.5194389224 + C #3 z -11.2919994630 + C #4 x -5.0198697863 + C #4 y -6.5194389241 + O #5 x 55.9426739282 + O #5 y 0.0000000001 + O #6 x -3.4566617923 + O #6 y 53.2278290604 + O #6 z -92.1933043093 + O #7 x -1.7283308965 + O #7 y -53.2278290648 + + + FE#1 -44.8745627772 0.0000000082 0.0000000000 + C #2 9.1764908901 -0.0000000021 0.0000000000 + C #3 1 -5.0198697829 3.2597194612 -5.6459997315 + C #3 2 -5.0198697829 3.2597194612 5.6459997315 + C #4 -5.0198697863 -6.5194389241 0.0000000000 + O #5 55.9426739282 0.0000000001 0.0000000000 + O #6 1 -1.7283308962 26.6139145302 -46.0966521547 + O #6 2 -1.7283308962 26.6139145302 46.0966521547 + O #7 -1.7283308965 -53.2278290648 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2275350762 + FE#1 y -0.0000000000 + C #2 x 0.4840620966 + C #2 y 0.0000000001 + C #3 x 0.0441226206 + C #3 y 0.5076209723 + C #3 z -0.8792253150 + C #4 x 0.0220613104 + C #4 y -0.5076209726 + O #5 x -0.7170757202 + O #5 y -0.0000000000 + O #6 x -0.0404702557 + O #6 y -0.7163264740 + O #6 z 1.2407138477 + O #7 x -0.0202351278 + O #7 y 0.7163264742 + + + FE#1 0.2275350762 -0.0000000000 0.0000000000 + C #2 0.4840620966 0.0000000001 0.0000000000 + C #3 1 0.0220613103 0.2538104862 -0.4396126575 + C #3 2 0.0220613103 0.2538104862 0.4396126575 + C #4 0.0220613104 -0.5076209726 0.0000000000 + O #5 -0.7170757202 -0.0000000000 0.0000000000 + O #6 1 -0.0202351279 -0.3581632370 0.6203569239 + O #6 2 -0.0202351279 -0.3581632370 -0.6203569239 + O #7 -0.0202351278 0.7163264742 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.96541436 -4.99558588 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.88 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 24.3664491112 + FE#1 y -0.0000000079 + C #2 x -2.0939105306 + C #2 y 0.0000000020 + C #3 x 4.7483890616 + C #3 y -1.2198315725 + C #3 z 2.1128102726 + C #4 x 2.3741945340 + C #4 y 1.2198315744 + O #5 x -31.7219140456 + O #5 y -0.0000000001 + O #6 x 1.5511945794 + O #6 y -30.0133587398 + O #6 z 51.9846622432 + O #7 x 0.7755972900 + O #7 y 30.0133587439 + + + FE#1 24.3664491112 -0.0000000079 0.0000000000 + C #2 -2.0939105306 0.0000000020 0.0000000000 + C #3 1 2.3741945308 -0.6099157863 1.0564051363 + C #3 2 2.3741945308 -0.6099157863 -1.0564051363 + C #4 2.3741945340 1.2198315744 0.0000000000 + O #5 -31.7219140456 -0.0000000001 0.0000000000 + O #6 1 0.7755972897 -15.0066793699 25.9923311216 + O #6 2 0.7755972897 -15.0066793699 -25.9923311216 + O #7 0.7755972900 30.0133587439 0.0000000000 + + + Evaluation of 2e integral derivatives required 3791.63 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0052565822 + FE#1 y -0.0000000000 + C #2 x 0.0032037170 + C #2 y 0.0000000000 + C #3 x -0.0004674251 + C #3 y 0.0033356175 + C #3 z -0.0057774590 + C #4 x -0.0002337126 + C #4 y -0.0033356175 + O #5 x 0.0031945082 + O #5 y -0.0000000000 + O #6 x -0.0002936702 + O #6 y 0.0011474096 + O #6 z -0.0019873718 + O #7 x -0.0001468351 + O #7 y -0.0011474096 + + + FE#1 -0.0052565822 -0.0000000000 0.0000000000 + C #2 0.0032037170 0.0000000000 0.0000000000 + C #3 1 -0.0002337126 0.0016678088 -0.0028887295 + C #3 2 -0.0002337126 0.0016678088 0.0028887295 + C #4 -0.0002337126 -0.0033356175 0.0000000000 + O #5 0.0031945082 -0.0000000000 0.0000000000 + O #6 1 -0.0001468351 0.0005737048 -0.0009936859 + O #6 2 -0.0001468351 0.0005737048 0.0009936859 + O #7 -0.0001468351 -0.0011474096 0.0000000000 + + + Molecular gradient norm 0.105E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.50577027 -1.28554003 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3796.48/ 510.95 seconds. +--executable xvdint finished with status 0 in 511.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.005256582213563 -0.000000000001690 0.000000000000000 + 0.003203717022856 0.000000000000089 0.000000000000000 + -0.000233712559096 0.001667808760447 -0.002888729509835 + -0.000233712559096 0.001667808760447 0.002888729509835 + -0.000233712558984 -0.003335617519365 0.000000000000000 + 0.003194508151678 -0.000000000000090 0.000000000000000 + -0.000146835094554 0.000573704811452 -0.000993685881639 + -0.000146835094554 0.000573704811452 0.000993685881639 + -0.000146835094528 -0.001147409622846 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .13476E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.332795830884306 0.003203717022839 + [rFeCE] 3.493761929011288 0.003340233787220 + [aCAxC] 1.594590508438055 0.000404277872745 + [rFeCE] 3.493761929011288 0.003340233787220 + [aCAxC] 1.594590508438055 0.000404277872745 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.493761929011288 0.003340233787220 + [aCAxC] 1.594590508438055 0.000404277872745 + [dnC ] -2.094395102393196 0.000000000002077 + [rFeOA] 5.512189783487876 0.003194508151660 + [aCAxC] 1.594590508438055 0.000404277872745 + [d0 ] 0.000000000000000 -0.000000000000111 + [rFeOE] 5.664205027446250 0.001148012129073 + [aCAxO] 1.574967607330061 0.000804587090214 + [d0 ] 0.000000000000000 -0.000000000000111 + [rFeOE] 5.664205027446249 0.001148012129073 + [aCAxO] 1.574967607330061 0.000804587090214 + [d0 ] 0.000000000000000 -0.000000000000111 + [rFeOE] 5.664205027446249 0.001148012129073 + [aCAxO] 1.574967607330061 0.000804587090214 + [d0 ] -0.000000000000000 -0.000000000000111 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.205665 0.280415 0.137036 -0.192256 -0.266947 + rFeCE 0.280415 1.500538 -0.082988 -0.257185 -0.456137 + aCAxC 0.137036 -0.082988 0.919670 -0.096595 0.084958 + rFeOA -0.192256 -0.257185 -0.096595 1.070186 0.113183 + rFeOE -0.266947 -0.456137 0.084958 0.113183 1.258344 + aCAxO -0.103835 0.056483 -0.474754 0.028900 -0.112570 + + aCAxO + rFeCA -0.103835 + rFeCE 0.056483 + aCAxC -0.474754 + rFeOA 0.028900 + rFeOE -0.112570 + aCAxO 0.567565 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.024942 0.533121 0.367892 0.478660 0.428073 + rFeCE 0.023484 0.307574 -0.492448 -0.412381 -0.154368 + aCAxC 0.565050 -0.271303 -0.393549 -0.000498 0.671839 + rFeOA 0.042275 0.328054 -0.611977 0.596802 -0.273871 + rFeOE 0.055648 0.655656 0.028824 -0.494625 0.211461 + aCAxO 0.821378 0.100351 0.303187 0.000392 -0.470994 + + 6 + rFeCA 0.409210 + rFeCE 0.684437 + aCAxC -0.029399 + rFeOA -0.291375 + rFeOE -0.526135 + aCAxO 0.038871 + The eigenvalues of the Hessian matrix: + 0.23329 0.83156 0.89704 0.99999 1.42500 2.13509 + Gradients along Hessian eigenvectors: + 0.00206 0.00576 -0.00346 0.00007 -0.00009 0.00332 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00818. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0032037170 -0.0016599053 1.7636395936 1.7619796883 + rFeCE 0.0033402338 -0.0016148611 1.8488191841 1.8472043229 + aCAxC 0.0004042779 -0.1303308738 91.3633061851 91.2329753114 + rFeOA 0.0031945082 -0.0024420538 2.9169252012 2.9144831474 + rFeOE 0.0011480121 -0.0012387776 2.9973682037 2.9961294261 + aCAxO 0.0008045871 -0.2275194844 90.2389967698 90.0114772854 +-------------------------------------------------------------------------- + Minimum force: 0.000404278 / RMS force: 0.002371869 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0304547846 0.0397809009 0.0397809009 + Rotational constants (in MHz): + 913.0116021408 1192.6015734942 1192.6015734942 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74615686 0.00000000 -0.00000000 + C 6 2.58350221 0.00000000 -0.00000000 + C 6 -0.82126933 1.74495103 -3.02234384 + C 6 -0.82126933 -3.48990206 0.00000000 + C 6 -0.82126933 1.74495103 3.02234384 + O 8 4.76141811 0.00000000 -0.00000000 + O 8 -0.74729102 2.83093198 -4.90331803 + O 8 -0.74729102 -5.66186396 0.00000000 + O 8 -0.74729102 2.83093198 4.90331803 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76198 0.00000 + C [ 3] 1.84720 2.58008 0.00000 + C [ 4] 1.84720 2.58008 3.19871 0.00000 + C [ 5] 1.84720 2.58008 3.19871 3.19871 0.00000 + O [ 6] 2.91448 1.15250 3.48397 3.48397 3.48397 + O [ 7] 2.99613 3.47613 1.15002 4.23345 4.23345 + O [ 8] 2.99613 3.47613 4.23345 1.15002 4.23345 + O [ 9] 2.99613 3.47613 4.23345 4.23345 1.15002 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.18025 0.00000 + O [ 8] 4.18025 5.18945 0.00000 + O [ 9] 4.18025 5.18945 5.18945 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0304547846 0.0397809009 0.0397809009 + Rotational constants (in MHz): + 913.0116021408 1192.6015734942 1192.6015734942 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.73/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.746156858478073 0.000000000000000 -0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 580.8942990383 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.18/ 0.18 SECONDS. + @TWOEL-I, 149169229 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 217015768 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 111931485 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 478116482. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4399.81/ 189.45 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4401.05/ 189.77 seconds. +--executable xvmol finished with status 0 in 189.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.62/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.351617666738775 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.351050352016728 0.7660524055D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.351004670081920 0.2647783005D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.350999840250324 0.4007515310D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.351004090079414 0.1253339066D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.351004610291739 0.1045480413D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.351004771522412 0.8407584203D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.351004805100047 0.3324043324D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.351004811408302 0.9783398745D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.351004811629764 0.2758727993D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.351004811767552 0.1232188855D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.351004811886241 0.1508473656D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.351004811899429 0.1895140548D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.351004811974462 0.8632734878D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.351004811955363 0.5076527254D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.351004811954908 0.1955173089D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.351004811972189 0.1124332007D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.351004811983103 0.4452699423D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.351004812010387 0.1604643944D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.351004811989469 0.2152993455D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.351004811990833 0.3787850522D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.351004811985376 0.5990756513D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.351004811990833 0.2857512227D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.351004811966277 0.4891572614D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.351004811974008 0.3307925001D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.351004811959001 0.3132199899D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000725 + E(SCF)= -1713.351004811941721 0.5134884518D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3397876538 -7111.4171595226 A1 A' (1) + 2 2 -31.9159274132 -868.4765374068 A1 A' (1) + 3 3 -27.4010712752 -745.6210560404 A1 A' (1) + 4 4 -27.3911949094 -745.3523064627 E A' (1) + 5 185 -27.3911949094 -745.3523064627 E A'' (2) + 6 5 -20.6615990561 -562.2306935739 A1 A' (1) + 7 6 -20.6588881646 -562.1569264656 A' (1) + 8 7 -20.6588880517 -562.1569233925 A' (1) + 9 186 -20.6588880517 -562.1569233925 A'' (2) + 10 8 -11.3853636571 -309.8114956214 A1 A' (1) + 11 9 -11.3849976551 -309.8015362016 A' (1) + 12 187 -11.3849959594 -309.8014900589 A'' (2) + 13 10 -11.3849959594 -309.8014900589 A' (1) + 14 11 -4.1174987491 -112.0428371103 A1 A' (1) + 15 12 -2.7059809032 -73.6334838301 A1 A' (1) + 16 13 -2.6952872536 -73.3424948310 E A' (1) + 17 188 -2.6952872536 -73.3424948310 E A'' (2) + 18 14 -1.5067134053 -40.9997561461 A1 A' (1) + 19 15 -1.5042956321 -40.9339651917 A' (1) + 20 189 -1.5042956321 -40.9339651917 A'' (2) + 21 16 -1.5042950224 -40.9339486009 A' (1) + 22 17 -0.8381806072 -22.8080538614 A1 A' (1) + 23 18 -0.8057049015 -21.9243449832 E A' (1) + 24 190 -0.8057049015 -21.9243449832 E A'' (2) + 25 19 -0.8018732751 -21.8200811261 A1 A' (1) + 26 20 -0.7057675575 -19.2049115989 A1 A' (1) + 27 191 -0.6601858914 -17.9645714062 E A'' (2) + 28 21 -0.6601858914 -17.9645714062 E A' (1) + 29 192 -0.6459577087 -17.5774028726 E A'' (2) + 30 22 -0.6459577087 -17.5774028726 E A' (1) + 31 23 -0.6398217679 -17.4104354337 A1 A' (1) + 32 193 -0.6367547023 -17.3269763361 A2 A'' (2) + 33 194 -0.6329276918 -17.2228380849 E A'' (2) + 34 24 -0.6329276918 -17.2228380849 E A' (1) + 35 195 -0.6193682611 -16.8538672179 E A'' (2) + 36 25 -0.6193682611 -16.8538672179 E A' (1) + 37 26 -0.6005337676 -16.3413545954 A1 A' (1) + 38 27 -0.4893972383 -13.3171758875 E A' (1) + 39 196 -0.4893972383 -13.3171758875 E A'' (2) + 40 197 -0.3349567349 -9.1146361345 E A'' (2) + 41 28 -0.3349567349 -9.1146361344 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0229706550 0.6250632993 A1 A' (1) + 43 30 0.0769026139 2.0926265100 A1 A' (1) + 44 31 0.1024878838 2.7888370993 E A' (1) + 45 198 0.1024878838 2.7888370993 E A'' (2) + 46 199 0.1127688198 3.0685955907 E A'' (2) + 47 32 0.1127688198 3.0685955907 E A' (1) + 48 33 0.1253535648 3.4110439115 A1 A' (1) + 49 200 0.1380663631 3.7569767400 A2 A'' (2) + 50 201 0.1509694860 4.1080885662 E A'' (2) + 51 34 0.1509694860 4.1080885662 E A' (1) + 52 35 0.1932049302 5.2573734312 E A' (1) + 53 202 0.1932049302 5.2573734312 E A'' (2) + 54 36 0.2460372205 6.6950131369 A1 A' (1) + 55 37 0.2809987997 7.6463660738 A1 A' (1) + 56 38 0.3342385426 9.0950931290 E A' (1) + 57 203 0.3342385427 9.0950931317 E A'' (2) + 58 39 0.3548317056 9.6554615827 A1 A' (1) + 59 40 0.3690405192 10.0421030568 A1 A' (1) + 60 204 0.3733947559 10.1605878627 E A'' (2) + 61 41 0.3733947559 10.1605878627 E A' (1) + 62 42 0.4369956484 11.8912561338 A1 A' (1) + 63 43 0.4431360589 12.0583451970 E A' (1) + 64 205 0.4431360589 12.0583451976 E A'' (2) + 65 206 0.4846337051 13.1875535571 E A'' (2) + 66 44 0.4846337051 13.1875535583 E A' (1) + 67 45 0.5193890071 14.1332934051 E A' (1) + 68 207 0.5193890071 14.1332934051 E A'' (2) + 69 46 0.5250306345 14.2868098927 A1 A' (1) + 70 208 0.5283269284 14.3765066100 A2 A'' (2) + 71 47 0.5625519465 15.3078166987 E A' (1) + 72 209 0.5625519465 15.3078166989 E A'' (2) + 73 48 0.5655184873 15.3885403768 A1 A' (1) + 74 49 0.6412558641 17.4494591752 E A' (1) + 75 210 0.6412558643 17.4494591807 E A'' (2) + 76 50 0.6668723148 18.1465182370 A1 A' (1) + 77 51 0.6963402792 18.9483823139 E A' (1) + 78 211 0.6963402792 18.9483823140 E A'' (2) + 79 52 0.7132117313 19.4074778656 A1 A' (1) + 80 53 0.7267164427 19.7749597444 A1 A' (1) + 81 54 0.7606737635 20.6989854198 A1 A' (1) + 82 212 0.7654792044 20.8297481156 E A'' (2) + 83 55 0.7654792044 20.8297481157 E A' (1) + 84 213 0.8133607286 22.1326706284 E A'' (2) + 85 56 0.8133607286 22.1326706285 E A' (1) + 86 214 0.8200789731 22.3154833565 A2 A'' (2) + 87 215 0.8565848114 23.3088577180 E A'' (2) + 88 57 0.8565848114 23.3088577181 E A' (1) + 89 58 0.8594872402 23.3878368193 A1 A' (1) + 90 59 0.8844460168 24.0669996587 E A' (1) + 91 216 0.8844460168 24.0669996589 E A'' (2) + 92 217 0.8999604715 24.4891694351 A2 A'' (2) + 93 60 0.9298269044 25.3018763906 A1 A' (1) + 94 218 0.9483159141 25.8049879231 E A'' (2) + 95 61 0.9483159141 25.8049879231 E A' (1) + 96 219 0.9674516027 26.3256964810 E A'' (2) + 97 62 0.9674516027 26.3256964811 E A' (1) + 98 63 1.0196728631 27.7467092193 E A' (1) + 99 220 1.0196728631 27.7467092200 E A'' (2) + 100 64 1.0328052493 28.1040596175 A1 A' (1) + 101 65 1.0935095381 29.7559072940 E A' (1) + 102 221 1.0935095382 29.7559072963 E A'' (2) + 103 66 1.1161234166 30.3712622099 E A' (1) + 104 222 1.1161234166 30.3712622109 E A'' (2) + 105 67 1.1286608225 30.7124223697 A1 A' (1) + 106 223 1.1551539204 31.4333362133 A2 A'' (2) + 107 68 1.2338821917 33.5756413885 E A' (1) + 108 224 1.2338821924 33.5756414068 E A'' (2) + 109 69 1.2349409807 33.6044525011 A1 A' (1) + 110 70 1.3110329160 35.6750193281 A1 A' (1) + 111 71 1.3688786939 37.2490829687 E A' (1) + 112 225 1.3688786939 37.2490829689 E A'' (2) + 113 72 1.4143226101 38.4856747953 A1 A' (1) + 114 226 1.4628599874 39.8064439784 E A'' (2) + 115 73 1.4628599875 39.8064439794 E A' (1) + 116 227 1.4664322640 39.9036505668 E A'' (2) + 117 74 1.4664322640 39.9036505670 E A' (1) + 118 75 1.4925348979 40.6139393441 A1 A' (1) + 119 76 1.5025393347 40.8861739098 A1 A' (1) + 120 77 1.6417073147 44.6731271696 E A' (1) + 121 228 1.6417073147 44.6731271696 E A'' (2) + 122 78 1.7497607433 47.6134104455 A1 A' (1) + 123 229 1.7746663888 48.2911275116 A2 A'' (2) + 124 230 1.7877051948 48.6459314614 E A'' (2) + 125 79 1.7877051948 48.6459314615 E A' (1) + 126 80 1.8420721610 50.1253318228 E A' (1) + 127 231 1.8420721610 50.1253318229 E A'' (2) + 128 81 1.8703832949 50.8957169415 E A' (1) + 129 232 1.8703832949 50.8957169416 E A'' (2) + 130 82 1.9043830065 51.8208961299 A1 A' (1) + 131 233 1.9142506578 52.0894085742 E A'' (2) + 132 83 1.9142506578 52.0894085743 E A' (1) + 133 234 2.1741644700 59.1620229665 A2 A'' (2) + 134 235 2.1814918270 59.3614104894 E A'' (2) + 135 84 2.1814918270 59.3614104896 E A' (1) + 136 85 2.2314489717 60.7208135059 A1 A' (1) + 137 236 2.2408550967 60.9767671802 E A'' (2) + 138 86 2.2408550967 60.9767671803 E A' (1) + 139 87 2.2583517127 61.4528743063 A1 A' (1) + 140 88 2.3013237369 62.6222025333 E A' (1) + 141 237 2.3013237369 62.6222025335 E A'' (2) + 142 89 2.3328853583 63.4810379123 A1 A' (1) + 143 238 2.3518669987 63.9975546064 E A'' (2) + 144 90 2.3518669987 63.9975546067 E A' (1) + 145 239 2.3915838292 65.0783045093 A2 A'' (2) + 146 91 2.4207154911 65.8710173304 A1 A' (1) + 147 92 2.4339592167 66.2313974255 E A' (1) + 148 240 2.4339592167 66.2313974259 E A'' (2) + 149 93 2.4670450353 67.1317083200 E A' (1) + 150 241 2.4670450353 67.1317083202 E A'' (2) + 151 94 2.4737214887 67.3133838536 A1 A' (1) + 152 242 2.5035713255 68.1256392082 E A'' (2) + 153 95 2.5035713256 68.1256392094 E A' (1) + 154 96 2.5377557413 69.0558444511 A1 A' (1) + 155 243 2.5653147060 69.8057620077 E A'' (2) + 156 97 2.5653147060 69.8057620078 E A' (1) + 157 244 2.7247271560 74.1435953011 E A'' (2) + 158 98 2.7247271560 74.1435953012 E A' (1) + 159 99 2.7377137129 74.4969774822 A1 A' (1) + 160 245 2.7609367150 75.1289074961 A2 A'' (2) + 161 100 2.7625583751 75.1730351089 E A' (1) + 162 246 2.7625583751 75.1730351095 E A'' (2) + 163 101 2.8074609175 76.3948954072 A1 A' (1) + 164 247 2.8595186674 77.8114587984 A2 A'' (2) + 165 102 2.8971792750 78.8362560315 E A' (1) + 166 248 2.8971792750 78.8362560315 E A'' (2) + 167 249 2.9205781924 79.4729729426 A2 A'' (2) + 168 103 2.9258602586 79.6167052703 A1 A' (1) + 169 104 2.9276376222 79.6650697940 E A' (1) + 170 250 2.9276376222 79.6650697946 E A'' (2) + 171 105 2.9451829417 80.1425022108 A1 A' (1) + 172 251 2.9741606976 80.9310270370 E A'' (2) + 173 106 2.9741606977 80.9310270375 E A' (1) + 174 107 3.0783034333 83.7648949449 A1 A' (1) + 175 252 3.0916722676 84.1286794212 E A'' (2) + 176 108 3.0916722676 84.1286794212 E A' (1) + 177 253 3.1032648817 84.4441304882 A2 A'' (2) + 178 109 3.1505473647 85.7307522602 E A' (1) + 179 254 3.1505473647 85.7307522603 E A'' (2) + 180 110 3.1975930803 87.0109312662 E A' (1) + 181 255 3.1975930803 87.0109312666 E A'' (2) + 182 111 3.2154535339 87.4969389155 A1 A' (1) + 183 256 3.2474446699 88.3674619822 A2 A'' (2) + 184 112 3.2571978345 88.6328590836 A1 A' (1) + 185 113 3.2839972592 89.3621085053 E A' (1) + 186 257 3.2839972592 89.3621085055 E A'' (2) + 187 258 3.3369855556 90.8039933548 E A'' (2) + 188 114 3.3369855556 90.8039933548 E A' (1) + 189 115 3.3655110607 91.5802118086 E A' (1) + 190 259 3.3655110607 91.5802118101 E A'' (2) + 191 116 3.3718777603 91.7534585129 E A' (1) + 192 260 3.3718777603 91.7534585141 E A'' (2) + 193 117 3.3830734337 92.0581082746 A1 A' (1) + 194 261 3.4342194192 93.4498612964 A2 A'' (2) + 195 262 3.4411708512 93.6390193776 E A'' (2) + 196 118 3.4411708512 93.6390193777 E A' (1) + 197 119 3.4705783002 94.4392367461 A1 A' (1) + 198 120 3.5354751212 96.2051690234 E A' (1) + 199 263 3.5354751212 96.2051690236 E A'' (2) + 200 121 3.6312137151 98.8103486089 A1 A' (1) + 201 122 3.7241664685 101.3397216196 E A' (1) + 202 264 3.7241664688 101.3397216280 E A'' (2) + 203 123 3.8135265490 103.7713330313 A1 A' (1) + 204 124 3.8299749728 104.2189173970 E A' (1) + 205 265 3.8299749728 104.2189173977 E A'' (2) + 206 125 3.8334104787 104.3124022650 A1 A' (1) + 207 126 3.9245607844 106.7927281815 E A' (1) + 208 266 3.9245607844 106.7927281816 E A'' (2) + 209 127 3.9373208339 107.1399467800 E A' (1) + 210 267 3.9373208339 107.1399467801 E A'' (2) + 211 268 4.0083476754 109.0726853968 A2 A'' (2) + 212 128 4.0305405823 109.6765850948 A1 A' (1) + 213 269 4.0794360846 111.0070993543 E A'' (2) + 214 129 4.0794360846 111.0070993543 E A' (1) + 215 130 4.1109211639 111.8638519167 A1 A' (1) + 216 131 4.6100301249 125.4452972137 E A' (1) + 217 270 4.6100301249 125.4452972140 E A'' (2) + 218 132 4.6204923005 125.7299874858 A1 A' (1) + 219 271 4.6238072210 125.8201910582 E A'' (2) + 220 133 4.6238072210 125.8201910583 E A' (1) + 221 134 4.6552771310 126.6765308440 E A' (1) + 222 272 4.6552771310 126.6765308445 E A'' (2) + 223 273 4.6724003618 127.1424776434 A2 A'' (2) + 224 135 4.7438029239 129.0854401362 A1 A' (1) + 225 136 4.8724785789 132.5868827183 A1 A' (1) + 226 137 4.9042864066 133.4524177135 E A' (1) + 227 274 4.9042864067 133.4524177160 E A'' (2) + 228 275 4.9806088968 135.5292582576 E A'' (2) + 229 138 4.9806088969 135.5292582580 E A' (1) + 230 139 4.9988478668 136.0255658623 A1 A' (1) + 231 140 5.2098610538 141.7675265955 A1 A' (1) + 232 276 5.4667653188 148.7582470474 E A'' (2) + 233 141 5.4667653188 148.7582470476 E A' (1) + 234 277 5.5220384113 150.2623043593 A2 A'' (2) + 235 142 5.5234204196 150.2999107163 A1 A' (1) + 236 278 5.5245644163 150.3310404504 A2 A'' (2) + 237 279 5.5247722459 150.3366957811 E A'' (2) + 238 143 5.5247722459 150.3366957811 E A' (1) + 239 144 5.5255232783 150.3571324112 A1 A' (1) + 240 280 5.5256356163 150.3601892842 E A'' (2) + 241 145 5.5256356163 150.3601892842 E A' (1) + 242 281 5.8528278583 159.2635428255 E A'' (2) + 243 146 5.8528278583 159.2635428256 E A' (1) + 244 282 5.8999588607 160.5460426016 A2 A'' (2) + 245 147 5.9087280622 160.7846647062 A1 A' (1) + 246 148 5.9182920479 161.0449139878 E A' (1) + 247 283 5.9182920479 161.0449139878 E A'' (2) + 248 284 5.9330092971 161.4453906981 E A'' (2) + 249 149 5.9330092971 161.4453906981 E A' (1) + 250 150 6.0578639668 164.8428589852 A1 A' (1) + 251 285 6.0823888966 165.5102162543 E A'' (2) + 252 151 6.0823888967 165.5102162550 E A' (1) + 253 286 6.7512489372 183.7108232579 E A'' (2) + 254 152 6.7512489372 183.7108232579 E A' (1) + 255 287 6.7517579483 183.7246741545 A2 A'' (2) + 256 288 6.7590564006 183.9232751383 E A'' (2) + 257 153 6.7590564006 183.9232751383 E A' (1) + 258 154 6.7623102944 184.0118180919 A1 A' (1) + 259 155 6.7647577846 184.0784176845 E A' (1) + 260 289 6.7647577846 184.0784176845 E A'' (2) + 261 290 6.7690247432 184.1945275324 E A'' (2) + 262 156 6.7690247432 184.1945275324 E A' (1) + 263 157 6.7798352266 184.4886957391 A1 A' (1) + 264 291 6.8077817491 185.2491592785 A2 A'' (2) + 265 292 6.8261592021 185.7492351965 E A'' (2) + 266 158 6.8261592021 185.7492351965 E A' (1) + 267 159 6.8785714745 187.1754456371 E A' (1) + 268 293 6.8785714745 187.1754456372 E A'' (2) + 269 160 6.9426859280 188.9200886129 A1 A' (1) + 270 161 6.9746215238 189.7891003536 A1 A' (1) + 271 294 7.0041268500 190.5919810982 E A'' (2) + 272 162 7.0041268500 190.5919810988 E A' (1) + 273 295 7.2639755667 197.6628241527 E A'' (2) + 274 163 7.2639755667 197.6628241527 E A' (1) + 275 164 7.2716737989 197.8723037007 A1 A' (1) + 276 165 7.2832184009 198.1864482942 E A' (1) + 277 296 7.2832184010 198.1864482942 E A'' (2) + 278 297 7.2919791545 198.4248405166 A2 A'' (2) + 279 166 7.2956453374 198.5246024255 E A' (1) + 280 298 7.2956453374 198.5246024255 E A'' (2) + 281 167 7.4904792310 203.8263022052 E A' (1) + 282 299 7.4904792310 203.8263022053 E A'' (2) + 283 168 7.4911705374 203.8451136075 A1 A' (1) + 284 169 7.5036075233 204.1835412006 A1 A' (1) + 285 170 7.9358810897 215.9463029498 A1 A' (1) + 286 171 7.9439194732 216.1650384853 E A' (1) + 287 300 7.9439194734 216.1650384906 E A'' (2) + 288 172 8.1227195238 221.0304352123 A1 A' (1) + 289 301 8.9725700165 244.1560428033 A2 A'' (2) + 290 173 9.0243808919 245.5658883958 A1 A' (1) + 291 174 9.0357316814 245.8747590821 E A' (1) + 292 302 9.0357316814 245.8747590821 E A'' (2) + 293 175 9.0677171961 246.7451291859 E A' (1) + 294 303 9.0677171961 246.7451291859 E A'' (2) + 295 176 9.1360123161 248.6035338802 A1 A' (1) + 296 177 9.2065449169 250.5228235233 E A' (1) + 297 304 9.2065449169 250.5228235235 E A'' (2) + 298 305 9.5972481303 261.1543984575 E A'' (2) + 299 178 9.5972481303 261.1543984575 E A' (1) + 300 306 9.8155486378 267.0946572644 A2 A'' (2) + 301 179 9.9199934771 269.9367458313 E A' (1) + 302 307 9.9199934771 269.9367458315 E A'' (2) + 303 180 10.0474709761 273.4055849312 A1 A' (1) + 304 181 10.1798061735 277.0066087259 A1 A' (1) + 305 182 14.5672011871 396.3936965678 E A' (1) + 306 308 14.5672011872 396.3936965686 E A'' (2) + 307 183 14.6193796371 397.8135443749 A1 A' (1) + 308 184 14.8064336721 402.9035434387 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 175.79/ 98.68 seconds. +--executable xvscf finished with status 0 in 98.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 149169229 AO integrals were read. + 134494483 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111931485 AO integrals were read. + 106762066 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 217015768 AO integrals were read. + 210535365 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5067134 1 147 6.0823889 1 + 2 -1.5042956 1 148 6.7512489 1 + 3 -1.5042950 1 149 6.7590564 1 + 4 -0.8381806 1 150 6.7623103 1 + 5 -0.8057049 1 151 6.7647578 1 + 6 -0.8018733 1 152 6.7690247 1 + 7 -0.7057676 1 153 6.7798352 1 + 8 -0.6601859 1 154 6.8261592 1 + 9 -0.6459577 1 155 6.8785715 1 + 10 -0.6398218 1 156 6.9426859 1 + 11 -0.6329277 1 157 6.9746215 1 + 12 -0.6193683 1 158 7.0041269 1 + 13 -0.6005338 1 159 7.2639756 1 + 14 -0.4893972 1 160 7.2716738 1 + 15 -0.3349567 1 161 7.2832184 1 + 16 -1.5042956 2 162 7.2956453 1 + 17 -0.8057049 2 163 7.4904792 1 + 18 -0.6601859 2 164 7.4911705 1 + 19 -0.6459577 2 165 7.5036075 1 + 20 -0.6367547 2 166 7.9358811 1 + 21 -0.6329277 2 167 7.9439195 1 + 22 -0.6193683 2 168 8.1227195 1 + 23 -0.4893972 2 169 9.0243809 1 + 24 -0.3349567 2 170 9.0357317 1 + 25 0.0229707 1 171 9.0677172 1 + 26 0.0769026 1 172 9.1360123 1 + 27 0.1024879 1 173 9.2065449 1 + 28 0.1127688 1 174 9.5972481 1 + 29 0.1253536 1 175 9.9199935 1 + 30 0.1509695 1 176 10.0474710 1 + 31 0.1932049 1 177 10.1798062 1 + 32 0.2460372 1 178 14.5672012 1 + 33 0.2809988 1 179 14.6193796 1 + 34 0.3342385 1 180 14.8064337 1 + 35 0.3548317 1 181 0.1024879 2 + 36 0.3690405 1 182 0.1127688 2 + 37 0.3733948 1 183 0.1380664 2 + 38 0.4369956 1 184 0.1509695 2 + 39 0.4431361 1 185 0.1932049 2 + 40 0.4846337 1 186 0.3342385 2 + 41 0.5193890 1 187 0.3733948 2 + 42 0.5250306 1 188 0.4431361 2 + 43 0.5625519 1 189 0.4846337 2 + 44 0.5655185 1 190 0.5193890 2 + 45 0.6412559 1 191 0.5283269 2 + 46 0.6668723 1 192 0.5625519 2 + 47 0.6963403 1 193 0.6412559 2 + 48 0.7132117 1 194 0.6963403 2 + 49 0.7267164 1 195 0.7654792 2 + 50 0.7606738 1 196 0.8133607 2 + 51 0.7654792 1 197 0.8200790 2 + 52 0.8133607 1 198 0.8565848 2 + 53 0.8565848 1 199 0.8844460 2 + 54 0.8594872 1 200 0.8999605 2 + 55 0.8844460 1 201 0.9483159 2 + 56 0.9298269 1 202 0.9674516 2 + 57 0.9483159 1 203 1.0196729 2 + 58 0.9674516 1 204 1.0935095 2 + 59 1.0196729 1 205 1.1161234 2 + 60 1.0328052 1 206 1.1551539 2 + 61 1.0935095 1 207 1.2338822 2 + 62 1.1161234 1 208 1.3688787 2 + 63 1.1286608 1 209 1.4628600 2 + 64 1.2338822 1 210 1.4664323 2 + 65 1.2349410 1 211 1.6417073 2 + 66 1.3110329 1 212 1.7746664 2 + 67 1.3688787 1 213 1.7877052 2 + 68 1.4143226 1 214 1.8420722 2 + 69 1.4628600 1 215 1.8703833 2 + 70 1.4664323 1 216 1.9142507 2 + 71 1.4925349 1 217 2.1741645 2 + 72 1.5025393 1 218 2.1814918 2 + 73 1.6417073 1 219 2.2408551 2 + 74 1.7497607 1 220 2.3013237 2 + 75 1.7877052 1 221 2.3518670 2 + 76 1.8420722 1 222 2.3915838 2 + 77 1.8703833 1 223 2.4339592 2 + 78 1.9043830 1 224 2.4670450 2 + 79 1.9142507 1 225 2.5035713 2 + 80 2.1814918 1 226 2.5653147 2 + 81 2.2314490 1 227 2.7247272 2 + 82 2.2408551 1 228 2.7609367 2 + 83 2.2583517 1 229 2.7625584 2 + 84 2.3013237 1 230 2.8595187 2 + 85 2.3328854 1 231 2.8971793 2 + 86 2.3518670 1 232 2.9205782 2 + 87 2.4207155 1 233 2.9276376 2 + 88 2.4339592 1 234 2.9741607 2 + 89 2.4670450 1 235 3.0916723 2 + 90 2.4737215 1 236 3.1032649 2 + 91 2.5035713 1 237 3.1505474 2 + 92 2.5377557 1 238 3.1975931 2 + 93 2.5653147 1 239 3.2474447 2 + 94 2.7247272 1 240 3.2839973 2 + 95 2.7377137 1 241 3.3369856 2 + 96 2.7625584 1 242 3.3655111 2 + 97 2.8074609 1 243 3.3718778 2 + 98 2.8971793 1 244 3.4342194 2 + 99 2.9258603 1 245 3.4411709 2 + 100 2.9276376 1 246 3.5354751 2 + 101 2.9451829 1 247 3.7241665 2 + 102 2.9741607 1 248 3.8299750 2 + 103 3.0783034 1 249 3.9245608 2 + 104 3.0916723 1 250 3.9373208 2 + 105 3.1505474 1 251 4.0083477 2 + 106 3.1975931 1 252 4.0794361 2 + 107 3.2154535 1 253 4.6100301 2 + 108 3.2571978 1 254 4.6238072 2 + 109 3.2839973 1 255 4.6552771 2 + 110 3.3369856 1 256 4.6724004 2 + 111 3.3655111 1 257 4.9042864 2 + 112 3.3718778 1 258 4.9806089 2 + 113 3.3830734 1 259 5.4667653 2 + 114 3.4411709 1 260 5.5220384 2 + 115 3.4705783 1 261 5.5245644 2 + 116 3.5354751 1 262 5.5247722 2 + 117 3.6312137 1 263 5.5256356 2 + 118 3.7241665 1 264 5.8528279 2 + 119 3.8135265 1 265 5.8999589 2 + 120 3.8299750 1 266 5.9182920 2 + 121 3.8334105 1 267 5.9330093 2 + 122 3.9245608 1 268 6.0823889 2 + 123 3.9373208 1 269 6.7512489 2 + 124 4.0305406 1 270 6.7517579 2 + 125 4.0794361 1 271 6.7590564 2 + 126 4.1109212 1 272 6.7647578 2 + 127 4.6100301 1 273 6.7690247 2 + 128 4.6204923 1 274 6.8077817 2 + 129 4.6238072 1 275 6.8261592 2 + 130 4.6552771 1 276 6.8785715 2 + 131 4.7438029 1 277 7.0041269 2 + 132 4.8724786 1 278 7.2639756 2 + 133 4.9042864 1 279 7.2832184 2 + 134 4.9806089 1 280 7.2919792 2 + 135 4.9988479 1 281 7.2956453 2 + 136 5.2098611 1 282 7.4904792 2 + 137 5.4667653 1 283 7.9439195 2 + 138 5.5234204 1 284 8.9725700 2 + 139 5.5247722 1 285 9.0357317 2 + 140 5.5255233 1 286 9.0677172 2 + 141 5.5256356 1 287 9.2065449 2 + 142 5.8528279 1 288 9.5972481 2 + 143 5.9087281 1 289 9.8155486 2 + 144 5.9182920 1 290 9.9199935 2 + 145 5.9330093 1 291 14.5672012 2 + 146 6.0578640 1 +------------------------------------------------------------------------ + -1.5067134053194216 -1.5042956320900835 -1.5042950223884075 -0.83818060721687815 -0.80570490154383867 -0.80187327506997941 -0.70576755751935694 -0.66018589140137918 -0.64595770873511116 -0.63982176788971035 -0.63292769175789598 -0.61936826107523746 -0.60053376762127664 -0.48939723834557458 -0.33495673485064614 -1.5042956320896685 -0.80570490154378405 -0.66018589140145312 -0.64595770873525737 -0.63675470230257614 -0.63292769175794761 -0.61936826107534604 -0.48939723834550986 -0.33495673485148364 2.2970654970239479E-002 7.6902613850720017E-002 0.10248788377540224 0.11276881978506677 0.12535356476802079 0.15096948603580249 0.19320493022606944 0.24603722046928550 0.28099879970768882 0.33423854257139324 0.35483170556939081 0.36904051915257258 0.37339475591429483 0.43699564843827815 0.44313605889612195 0.48463370510898168 0.51938900706810487 0.52503063452289467 0.56255194650387619 0.56551848726714293 0.64125586408725033 0.66687231480392906 0.69634027918885022 0.71321173129355464 0.72671644266505098 0.76067376345870530 0.76547920440173256 0.81336072860303466 0.85658481141791387 0.85948724015701661 0.88444601676098689 0.92982690437472593 0.94831591410742400 0.96745160266524610 1.0196728630604455 1.0328052493478863 1.0935095381454574 1.1161234165678522 1.1286608225050696 1.2338821916899332 1.2349409806598328 1.3110329160291594 1.3688786939343236 1.4143226101200272 1.4628599874647736 1.4664322640424594 1.4925348978786288 1.5025393346900975 1.6417073146509582 1.7497607433467650 1.7877051947850806 1.8420721609766899 1.8703832948649510 1.9043830064861100 1.9142506578431577 2.1814918270415369 2.2314489716801966 2.2408550967041041 2.2583517126988069 2.3013237369351360 2.3328853582753353 2.3518669986730218 2.4207154910911068 2.4339592166973900 2.4670450352769873 2.4737214886920964 2.5035713255722412 2.5377557412639464 2.5653147060439392 2.7247271559593007 2.7377137129392417 2.7625583750706530 2.8074609175230121 2.8971792750328640 2.9258602585545002 2.9276376222034060 2.9451829417388997 2.9741606976682191 3.0783034332923629 3.0916722676156216 3.1505473646803530 3.1975930803353640 3.2154535338885375 3.2571978344769739 3.2839972592228861 3.3369855556414367 3.3655110606600918 3.3718777602788612 3.3830734336931738 3.4411708512306673 3.4705783001865740 3.5354751211737523 3.6312137151007247 3.7241664684944005 3.8135265490129218 3.8299749727903678 3.8334104786818251 3.9245607844219372 3.9373208338989825 4.0305405823219598 4.0794360846172406 4.1109211638517893 4.6100301248819404 4.6204923005066467 4.6238072210001464 4.6552771309656933 4.7438029238982233 4.8724785788827338 4.9042864066036600 4.9806088968634210 4.9988478668181191 5.2098610537915917 5.4667653187952734 5.5234204195708578 5.5247722459073287 5.5255232782911481 5.5256356163124805 5.8528278582717936 5.9087280621765643 5.9182920478723258 5.9330092970606438 6.0578639667836276 6.0823888966629545 6.7512489371582269 6.7590564005768972 6.7623102944428943 6.7647577845862372 6.7690247432419808 6.7798352265717456 6.8261592020547361 6.8785714745082940 6.9426859280101301 6.9746215237860971 7.0041268500431793 7.2639755666629293 7.2716737988680951 7.2832184009489414 7.2956453373652144 7.4904792310258221 7.4911705373830246 7.5036075233364086 7.9358810897436225 7.9439194732479805 8.1227195237828340 9.0243808918529211 9.0357316814004847 9.0677171961011727 9.1360123160894595 9.2065449169066937 9.5972481302609332 9.9199934771141205 10.047470976107041 10.179806173540330 14.567201187123562 14.619379637084231 14.806433672119510 0.10248788377578044 0.11276881978497522 0.13806636306405440 0.15096948603564719 0.19320493022769683 0.33423854267205211 0.37339475591251020 0.44313605891981711 0.48463370506638032 0.51938900706946056 0.52832692842739781 0.56255194651145468 0.64125586428910319 0.69634027919244035 0.76547920439959560 0.81336072859720410 0.82007897314562161 0.85658481141546816 0.88444601676707346 0.89996047150850256 0.94831591410735949 0.96745160266432273 1.0196728630838625 1.0935095382298732 1.1161234166037681 1.1551539203750811 1.2338821923618501 1.3688786939407205 1.4628599874271448 1.4664322640347454 1.6417073146517436 1.7746663887573366 1.7877051947842189 1.8420721609799180 1.8703832948667518 1.9142506578417458 2.1741644699521676 2.1814918270346979 2.2408550967001646 2.3013237369426669 2.3518669986615088 2.3915838291892650 2.4339592167104360 2.4670450352862892 2.5035713255278562 2.5653147060406511 2.7247271559564221 2.7609367150392465 2.7625583750915785 2.8595186674100717 2.8971792750344538 2.9205781923808387 2.9276376222225249 2.9741606976494839 3.0916722676149369 3.1032648817199928 3.1505473646837907 3.1975930803494319 3.2474446698729453 3.2839972592299409 3.3369855556388326 3.3655110607173988 3.3718777603242893 3.4342194192292084 3.4411708512251722 3.5354751211790880 3.7241664688020220 3.8299749728149513 3.9245607844243655 3.9373208339000607 4.0083476754372569 4.0794360846155131 4.6100301248919724 4.6238072209955412 4.6552771309859784 4.6724003618069609 4.9042864066969649 4.9806088968475200 5.4667653187909799 5.5220384112961431 5.5245644163176006 5.5247722459072044 5.5256356163117850 5.8528278582673279 5.8999588606568310 5.9182920478723577 5.9330092970601980 6.0823888966383501 6.7512489371581266 6.7517579482747641 6.7590564005765152 6.7647577845873750 6.7690247432416024 6.8077817491072459 6.8261592020541277 6.8785714745089459 7.0041268500228462 7.2639755666625412 7.2832184009501129 7.2919791544502113 7.2956453373679091 7.4904792310308181 7.9439194734434952 8.9725700165342328 9.0357316814009554 9.0677171961014000 9.2065449169164424 9.5972481302606205 9.8155486377954073 9.9199934771241267 14.567201187155312 + @CHECKOUT-I, Total execution time (CPU/WALL): 2424.07/ 653.96 seconds. +--executable xvtran finished with status 0 in 654.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320353100 + PPPH 114781028 + PPHH 10286063 + PHPH 5383697 + PHHH 965151 + HHHH 22875 + + TOTAL 451791914 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.351004811942 a.u. + E2(AA) = -0.310355017925 a.u. + E2(AB) = -1.466215488042 a.u. + E2(TOT) = -2.086925523893 a.u. + Total MP2 energy = -1715.437930335835 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.07995 [ 15 15 30 30]-0.07995 [ 24 15 184 30]-0.05633 +[ 15 24 30 184]-0.05633 [ 24 14 184 28]-0.04513 [ 14 24 28 184]-0.04513 +[ 23 15 182 30]-0.04513 [ 15 23 30 182]-0.04513 [ 14 14 28 28]-0.04185 +[ 23 23 182 182]-0.04185 [ 24 23 184 182]-0.04122 [ 23 24 182 184]-0.04122 +[ 15 14 30 28]-0.04122 [ 14 15 28 30]-0.04122 [ 23 14 182 28]-0.03463 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7098192903. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 74.23/ 62.70 seconds. +--executable xintprc finished with status 0 in 63.20 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.086925523893 a.u. + The total correlation energy is -1.700126023184 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.93638873E-01. + Largest element of DIIS residual : 0.93638873E-01. + The total correlation energy is -2.034690444166 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.88174732E-01. + Largest element of DIIS residual : 0.20146163E-01. + The total correlation energy is -1.897247625867 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.37065985E-01. + Largest element of DIIS residual : 0.16654526E-01. + The total correlation energy is -1.899216998741 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10823574E-01. + Largest element of DIIS residual : 0.77478728E-02. + The total correlation energy is -1.917806798818 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39473105E-02. + Largest element of DIIS residual : 0.36541594E-02. + The total correlation energy is -1.919273256739 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36900375E-02. + Largest element of DIIS residual : 0.25830615E-02. + The total correlation energy is -1.919973273430 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14845670E-02. + Largest element of DIIS residual : -0.83176733E-03. + The total correlation energy is -1.921735611082 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.80092208E-03. + Largest element of DIIS residual : 0.32086830E-03. + The total correlation energy is -1.921311529476 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.23865848E-03. + Largest element of DIIS residual : 0.14335270E-03. + The total correlation energy is -1.921214166982 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.14860132E-03. + Largest element of DIIS residual : 0.11652099E-03. + The total correlation energy is -1.921360513996 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.69560085E-04. + Largest element of DIIS residual : 0.65347048E-04. + The total correlation energy is -1.921272342999 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.48211075E-04. + Largest element of DIIS residual : 0.30897017E-04. + The total correlation energy is -1.921318233915 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20649411E-04. + Largest element of DIIS residual : 0.17825680E-04. + The total correlation energy is -1.921328593771 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11830346E-04. + Largest element of DIIS residual : 0.83077554E-05. + The total correlation energy is -1.921319071285 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.10901683E-04. + Largest element of DIIS residual : 0.67938152E-05. + The total correlation energy is -1.921322287973 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.44392876E-05. + Largest element of DIIS residual : -0.19234978E-05. + The total correlation energy is -1.921326426162 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.27847475E-05. + Largest element of DIIS residual : -0.16994410E-05. + The total correlation energy is -1.921323141888 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.16257111E-05. + Largest element of DIIS residual : 0.13759123E-05. + The total correlation energy is -1.921325250523 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.10936735E-05. + Largest element of DIIS residual : -0.11669925E-05. + The total correlation energy is -1.921325031556 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.69523973E-06. + Largest element of DIIS residual : 0.61705996E-06. + Amplitude equations converged in 20iterations. + The total correlation energy is -1.921325073399 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 182 ] 0.10660 [ 14 28 ] 0.10660 [ 13 33 ] 0.08113 +[ 14 27 ]-0.06703 [ 23 181 ]-0.06703 [ 13 25 ]-0.06622 +[ 13 38 ] 0.06075 [ 18 182 ]-0.05727 [ 8 28 ]-0.05727 +[ 13 32 ] 0.05028 [ 20 183 ] 0.04546 [ 13 29 ] 0.04370 +[ 13 35 ]-0.04330 [ 10 33 ] 0.04106 [ 10 32 ] 0.03728 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2968698989. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.05844 [ 15 15 30 30]-0.05844 [ 14 14 28 28]-0.03980 +[ 23 23 182 182]-0.03980 [ 24 14 184 28]-0.02956 [ 14 24 28 184]-0.02956 +[ 23 15 182 30]-0.02956 [ 15 23 30 182]-0.02956 [ 24 15 184 30]-0.02900 +[ 15 24 30 184]-0.02900 [ 23 14 182 28]-0.02709 [ 14 23 28 182]-0.02709 +[ 20 20 183 183]-0.02668 [ 18 18 185 185]-0.02604 [ 8 8 31 31]-0.02604 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6900078585. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.086925523893 -1715.437930335835 DIIS + 1 -1.700126023184 -1715.051130835125 DIIS + 2 -2.034690444166 -1715.385695256108 DIIS + 3 -1.897247625867 -1715.248252437809 DIIS + 4 -1.899216998741 -1715.250221810683 DIIS + 5 -1.917806798818 -1715.268811610760 DIIS + 6 -1.919273256739 -1715.270278068680 DIIS + 7 -1.919973273430 -1715.270978085371 DIIS + 8 -1.921735611082 -1715.272740423024 DIIS + 9 -1.921311529476 -1715.272316341418 DIIS + 10 -1.921214166982 -1715.272218978924 DIIS + 11 -1.921360513996 -1715.272365325938 DIIS + 12 -1.921272342999 -1715.272277154940 DIIS + 13 -1.921318233915 -1715.272323045857 DIIS + 14 -1.921328593771 -1715.272333405713 DIIS + 15 -1.921319071285 -1715.272323883227 DIIS + 16 -1.921322287973 -1715.272327099914 DIIS + 17 -1.921326426162 -1715.272331238104 DIIS + 18 -1.921323141888 -1715.272327953830 DIIS + 19 -1.921325250523 -1715.272330062464 DIIS + 20 -1.921325073399 -1715.272329885340 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272329885340 + E(CCSD + T(CCSD)) = -1715.435324786753 + E(CCSD(T)) = -1715.402976404590 + @CHECKOUT-I, Total execution time (CPU/WALL): 310119.25/ 11267.35 seconds. +--executable xvcc finished with status 0 in 11267.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.62233392E-01. + Largest element of DIIS residual : -0.62233392E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.62408546E-01. + Largest element of DIIS residual : 0.64136233E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66900874E-02. + Largest element of DIIS residual : 0.27111915E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14938669E-02. + Largest element of DIIS residual : -0.16864110E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71787409E-03. + Largest element of DIIS residual : 0.58380409E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51909673E-03. + Largest element of DIIS residual : -0.43530665E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17598913E-03. + Largest element of DIIS residual : 0.12097797E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10846971E-03. + Largest element of DIIS residual : -0.75851550E-04. + Convergence information after 9 iterations: + Largest element of residual vector : 0.33973628E-04. + Largest element of DIIS residual : -0.34093211E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.27137126E-04. + Largest element of DIIS residual : -0.25066427E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.14863959E-04. + Largest element of DIIS residual : -0.11607759E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.61519225E-05. + Largest element of DIIS residual : 0.40099612E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.48124873E-05. + Largest element of DIIS residual : -0.35790223E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.23393461E-05. + Largest element of DIIS residual : 0.24746322E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14917982E-05. + Largest element of DIIS residual : -0.11785593E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.93232327E-06. + Largest element of DIIS residual : 0.67275585E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8474.88/ 561.54 seconds. +--executable xlambda finished with status 0 in 561.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.21 seconds. +--executable xprepfc2f finished with status 0 in 0.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.351004811941721 0.0000000000D+00 + + + calling reload -8936827627773 -8936827628081 -8936827508139 -8936827413275 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000725 + E(SCF)= -1713.351004811941721 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3397876538 -7111.4171595226 A1 A' (1) + 2 2 -31.9159274132 -868.4765374068 A1 A' (1) + 3 3 -27.4010712752 -745.6210560404 A1 A' (1) + 4 4 -27.3911949094 -745.3523064627 E A' (1) + 5 185 -27.3911949094 -745.3523064627 E A'' (2) + 6 5 -20.6615990561 -562.2306935739 A1 A' (1) + 7 6 -20.6588881646 -562.1569264656 A' (1) + 8 7 -20.6588880517 -562.1569233925 A' (1) + 9 186 -20.6588880517 -562.1569233925 A'' (2) + 10 8 -11.3853636571 -309.8114956214 A1 A' (1) + 11 9 -11.3849976551 -309.8015362016 A' (1) + 12 187 -11.3849959594 -309.8014900589 A'' (2) + 13 10 -11.3849959594 -309.8014900589 A' (1) + 14 11 -4.1174987491 -112.0428371103 A1 A' (1) + 15 12 -2.7059809032 -73.6334838301 A1 A' (1) + 16 13 -2.6952872536 -73.3424948310 E A' (1) + 17 188 -2.6952872536 -73.3424948310 E A'' (2) + 18 14 -1.5067134053 -40.9997561461 A1 A' (1) + 19 15 -1.5042956321 -40.9339651917 A' (1) + 20 189 -1.5042956321 -40.9339651917 A'' (2) + 21 16 -1.5042950224 -40.9339486009 A' (1) + 22 17 -0.8381806072 -22.8080538614 A1 A' (1) + 23 18 -0.8057049015 -21.9243449832 E A' (1) + 24 190 -0.8057049015 -21.9243449832 E A'' (2) + 25 19 -0.8018732751 -21.8200811261 A1 A' (1) + 26 20 -0.7057675575 -19.2049115989 A1 A' (1) + 27 191 -0.6601858914 -17.9645714062 E A'' (2) + 28 21 -0.6601858914 -17.9645714062 E A' (1) + 29 192 -0.6459577087 -17.5774028726 E A'' (2) + 30 22 -0.6459577087 -17.5774028726 E A' (1) + 31 23 -0.6398217679 -17.4104354337 A1 A' (1) + 32 193 -0.6367547023 -17.3269763361 A2 A'' (2) + 33 194 -0.6329276918 -17.2228380849 E A'' (2) + 34 24 -0.6329276918 -17.2228380849 E A' (1) + 35 195 -0.6193682611 -16.8538672179 E A'' (2) + 36 25 -0.6193682611 -16.8538672179 E A' (1) + 37 26 -0.6005337676 -16.3413545954 A1 A' (1) + 38 27 -0.4893972383 -13.3171758875 E A' (1) + 39 196 -0.4893972383 -13.3171758875 E A'' (2) + 40 197 -0.3349567349 -9.1146361345 E A'' (2) + 41 28 -0.3349567349 -9.1146361344 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0229706550 0.6250632993 A1 A' (1) + 43 30 0.0769026139 2.0926265100 A1 A' (1) + 44 31 0.1024878838 2.7888370993 E A' (1) + 45 198 0.1024878838 2.7888370993 E A'' (2) + 46 199 0.1127688198 3.0685955907 E A'' (2) + 47 32 0.1127688198 3.0685955907 E A' (1) + 48 33 0.1253535648 3.4110439115 A1 A' (1) + 49 200 0.1380663631 3.7569767400 A2 A'' (2) + 50 201 0.1509694860 4.1080885662 E A'' (2) + 51 34 0.1509694860 4.1080885662 E A' (1) + 52 35 0.1932049302 5.2573734312 E A' (1) + 53 202 0.1932049302 5.2573734312 E A'' (2) + 54 36 0.2460372205 6.6950131369 A1 A' (1) + 55 37 0.2809987997 7.6463660738 A1 A' (1) + 56 38 0.3342385426 9.0950931290 E A' (1) + 57 203 0.3342385427 9.0950931317 E A'' (2) + 58 39 0.3548317056 9.6554615827 A1 A' (1) + 59 40 0.3690405192 10.0421030568 A1 A' (1) + 60 204 0.3733947559 10.1605878627 E A'' (2) + 61 41 0.3733947559 10.1605878627 E A' (1) + 62 42 0.4369956484 11.8912561338 A1 A' (1) + 63 43 0.4431360589 12.0583451970 E A' (1) + 64 205 0.4431360589 12.0583451976 E A'' (2) + 65 206 0.4846337051 13.1875535571 E A'' (2) + 66 44 0.4846337051 13.1875535583 E A' (1) + 67 45 0.5193890071 14.1332934051 E A' (1) + 68 207 0.5193890071 14.1332934051 E A'' (2) + 69 46 0.5250306345 14.2868098927 A1 A' (1) + 70 208 0.5283269284 14.3765066100 A2 A'' (2) + 71 47 0.5625519465 15.3078166987 E A' (1) + 72 209 0.5625519465 15.3078166989 E A'' (2) + 73 48 0.5655184873 15.3885403768 A1 A' (1) + 74 49 0.6412558641 17.4494591752 E A' (1) + 75 210 0.6412558643 17.4494591807 E A'' (2) + 76 50 0.6668723148 18.1465182370 A1 A' (1) + 77 51 0.6963402792 18.9483823139 E A' (1) + 78 211 0.6963402792 18.9483823140 E A'' (2) + 79 52 0.7132117313 19.4074778656 A1 A' (1) + 80 53 0.7267164427 19.7749597444 A1 A' (1) + 81 54 0.7606737635 20.6989854198 A1 A' (1) + 82 212 0.7654792044 20.8297481156 E A'' (2) + 83 55 0.7654792044 20.8297481157 E A' (1) + 84 213 0.8133607286 22.1326706284 E A'' (2) + 85 56 0.8133607286 22.1326706285 E A' (1) + 86 214 0.8200789731 22.3154833565 A2 A'' (2) + 87 215 0.8565848114 23.3088577180 E A'' (2) + 88 57 0.8565848114 23.3088577181 E A' (1) + 89 58 0.8594872402 23.3878368193 A1 A' (1) + 90 59 0.8844460168 24.0669996587 E A' (1) + 91 216 0.8844460168 24.0669996589 E A'' (2) + 92 217 0.8999604715 24.4891694351 A2 A'' (2) + 93 60 0.9298269044 25.3018763906 A1 A' (1) + 94 218 0.9483159141 25.8049879231 E A'' (2) + 95 61 0.9483159141 25.8049879231 E A' (1) + 96 219 0.9674516027 26.3256964810 E A'' (2) + 97 62 0.9674516027 26.3256964811 E A' (1) + 98 63 1.0196728631 27.7467092193 E A' (1) + 99 220 1.0196728631 27.7467092200 E A'' (2) + 100 64 1.0328052493 28.1040596175 A1 A' (1) + 101 65 1.0935095381 29.7559072940 E A' (1) + 102 221 1.0935095382 29.7559072963 E A'' (2) + 103 66 1.1161234166 30.3712622099 E A' (1) + 104 222 1.1161234166 30.3712622109 E A'' (2) + 105 67 1.1286608225 30.7124223697 A1 A' (1) + 106 223 1.1551539204 31.4333362133 A2 A'' (2) + 107 68 1.2338821917 33.5756413885 E A' (1) + 108 224 1.2338821924 33.5756414068 E A'' (2) + 109 69 1.2349409807 33.6044525011 A1 A' (1) + 110 70 1.3110329160 35.6750193281 A1 A' (1) + 111 71 1.3688786939 37.2490829687 E A' (1) + 112 225 1.3688786939 37.2490829689 E A'' (2) + 113 72 1.4143226101 38.4856747953 A1 A' (1) + 114 226 1.4628599874 39.8064439784 E A'' (2) + 115 73 1.4628599875 39.8064439794 E A' (1) + 116 227 1.4664322640 39.9036505668 E A'' (2) + 117 74 1.4664322640 39.9036505670 E A' (1) + 118 75 1.4925348979 40.6139393441 A1 A' (1) + 119 76 1.5025393347 40.8861739098 A1 A' (1) + 120 77 1.6417073147 44.6731271696 E A' (1) + 121 228 1.6417073147 44.6731271696 E A'' (2) + 122 78 1.7497607433 47.6134104455 A1 A' (1) + 123 229 1.7746663888 48.2911275116 A2 A'' (2) + 124 230 1.7877051948 48.6459314614 E A'' (2) + 125 79 1.7877051948 48.6459314615 E A' (1) + 126 80 1.8420721610 50.1253318228 E A' (1) + 127 231 1.8420721610 50.1253318229 E A'' (2) + 128 81 1.8703832949 50.8957169415 E A' (1) + 129 232 1.8703832949 50.8957169416 E A'' (2) + 130 82 1.9043830065 51.8208961299 A1 A' (1) + 131 233 1.9142506578 52.0894085742 E A'' (2) + 132 83 1.9142506578 52.0894085743 E A' (1) + 133 234 2.1741644700 59.1620229665 A2 A'' (2) + 134 235 2.1814918270 59.3614104894 E A'' (2) + 135 84 2.1814918270 59.3614104896 E A' (1) + 136 85 2.2314489717 60.7208135059 A1 A' (1) + 137 236 2.2408550967 60.9767671802 E A'' (2) + 138 86 2.2408550967 60.9767671803 E A' (1) + 139 87 2.2583517127 61.4528743063 A1 A' (1) + 140 88 2.3013237369 62.6222025333 E A' (1) + 141 237 2.3013237369 62.6222025335 E A'' (2) + 142 89 2.3328853583 63.4810379123 A1 A' (1) + 143 238 2.3518669987 63.9975546064 E A'' (2) + 144 90 2.3518669987 63.9975546067 E A' (1) + 145 239 2.3915838292 65.0783045093 A2 A'' (2) + 146 91 2.4207154911 65.8710173304 A1 A' (1) + 147 92 2.4339592167 66.2313974255 E A' (1) + 148 240 2.4339592167 66.2313974259 E A'' (2) + 149 93 2.4670450353 67.1317083200 E A' (1) + 150 241 2.4670450353 67.1317083202 E A'' (2) + 151 94 2.4737214887 67.3133838536 A1 A' (1) + 152 242 2.5035713255 68.1256392082 E A'' (2) + 153 95 2.5035713256 68.1256392094 E A' (1) + 154 96 2.5377557413 69.0558444511 A1 A' (1) + 155 243 2.5653147060 69.8057620077 E A'' (2) + 156 97 2.5653147060 69.8057620078 E A' (1) + 157 244 2.7247271560 74.1435953011 E A'' (2) + 158 98 2.7247271560 74.1435953012 E A' (1) + 159 99 2.7377137129 74.4969774822 A1 A' (1) + 160 245 2.7609367150 75.1289074961 A2 A'' (2) + 161 100 2.7625583751 75.1730351089 E A' (1) + 162 246 2.7625583751 75.1730351095 E A'' (2) + 163 101 2.8074609175 76.3948954072 A1 A' (1) + 164 247 2.8595186674 77.8114587984 A2 A'' (2) + 165 102 2.8971792750 78.8362560315 E A' (1) + 166 248 2.8971792750 78.8362560315 E A'' (2) + 167 249 2.9205781924 79.4729729426 A2 A'' (2) + 168 103 2.9258602586 79.6167052703 A1 A' (1) + 169 104 2.9276376222 79.6650697940 E A' (1) + 170 250 2.9276376222 79.6650697946 E A'' (2) + 171 105 2.9451829417 80.1425022108 A1 A' (1) + 172 251 2.9741606976 80.9310270370 E A'' (2) + 173 106 2.9741606977 80.9310270375 E A' (1) + 174 107 3.0783034333 83.7648949449 A1 A' (1) + 175 252 3.0916722676 84.1286794212 E A'' (2) + 176 108 3.0916722676 84.1286794212 E A' (1) + 177 253 3.1032648817 84.4441304882 A2 A'' (2) + 178 109 3.1505473647 85.7307522602 E A' (1) + 179 254 3.1505473647 85.7307522603 E A'' (2) + 180 110 3.1975930803 87.0109312662 E A' (1) + 181 255 3.1975930803 87.0109312666 E A'' (2) + 182 111 3.2154535339 87.4969389155 A1 A' (1) + 183 256 3.2474446699 88.3674619822 A2 A'' (2) + 184 112 3.2571978345 88.6328590836 A1 A' (1) + 185 113 3.2839972592 89.3621085053 E A' (1) + 186 257 3.2839972592 89.3621085055 E A'' (2) + 187 258 3.3369855556 90.8039933548 E A'' (2) + 188 114 3.3369855556 90.8039933548 E A' (1) + 189 115 3.3655110607 91.5802118086 E A' (1) + 190 259 3.3655110607 91.5802118101 E A'' (2) + 191 116 3.3718777603 91.7534585129 E A' (1) + 192 260 3.3718777603 91.7534585141 E A'' (2) + 193 117 3.3830734337 92.0581082746 A1 A' (1) + 194 261 3.4342194192 93.4498612964 A2 A'' (2) + 195 262 3.4411708512 93.6390193776 E A'' (2) + 196 118 3.4411708512 93.6390193777 E A' (1) + 197 119 3.4705783002 94.4392367461 A1 A' (1) + 198 120 3.5354751212 96.2051690234 E A' (1) + 199 263 3.5354751212 96.2051690236 E A'' (2) + 200 121 3.6312137151 98.8103486089 A1 A' (1) + 201 122 3.7241664685 101.3397216196 E A' (1) + 202 264 3.7241664688 101.3397216280 E A'' (2) + 203 123 3.8135265490 103.7713330313 A1 A' (1) + 204 124 3.8299749728 104.2189173970 E A' (1) + 205 265 3.8299749728 104.2189173977 E A'' (2) + 206 125 3.8334104787 104.3124022650 A1 A' (1) + 207 126 3.9245607844 106.7927281815 E A' (1) + 208 266 3.9245607844 106.7927281816 E A'' (2) + 209 127 3.9373208339 107.1399467800 E A' (1) + 210 267 3.9373208339 107.1399467801 E A'' (2) + 211 268 4.0083476754 109.0726853968 A2 A'' (2) + 212 128 4.0305405823 109.6765850948 A1 A' (1) + 213 269 4.0794360846 111.0070993543 E A'' (2) + 214 129 4.0794360846 111.0070993543 E A' (1) + 215 130 4.1109211639 111.8638519167 A1 A' (1) + 216 131 4.6100301249 125.4452972137 E A' (1) + 217 270 4.6100301249 125.4452972140 E A'' (2) + 218 132 4.6204923005 125.7299874858 A1 A' (1) + 219 271 4.6238072210 125.8201910582 E A'' (2) + 220 133 4.6238072210 125.8201910583 E A' (1) + 221 134 4.6552771310 126.6765308440 E A' (1) + 222 272 4.6552771310 126.6765308445 E A'' (2) + 223 273 4.6724003618 127.1424776434 A2 A'' (2) + 224 135 4.7438029239 129.0854401362 A1 A' (1) + 225 136 4.8724785789 132.5868827183 A1 A' (1) + 226 137 4.9042864066 133.4524177135 E A' (1) + 227 274 4.9042864067 133.4524177160 E A'' (2) + 228 275 4.9806088968 135.5292582576 E A'' (2) + 229 138 4.9806088969 135.5292582580 E A' (1) + 230 139 4.9988478668 136.0255658623 A1 A' (1) + 231 140 5.2098610538 141.7675265955 A1 A' (1) + 232 276 5.4667653188 148.7582470474 E A'' (2) + 233 141 5.4667653188 148.7582470476 E A' (1) + 234 277 5.5220384113 150.2623043593 A2 A'' (2) + 235 142 5.5234204196 150.2999107163 A1 A' (1) + 236 278 5.5245644163 150.3310404504 A2 A'' (2) + 237 279 5.5247722459 150.3366957811 E A'' (2) + 238 143 5.5247722459 150.3366957811 E A' (1) + 239 144 5.5255232783 150.3571324112 A1 A' (1) + 240 280 5.5256356163 150.3601892842 E A'' (2) + 241 145 5.5256356163 150.3601892842 E A' (1) + 242 281 5.8528278583 159.2635428255 E A'' (2) + 243 146 5.8528278583 159.2635428256 E A' (1) + 244 282 5.8999588607 160.5460426016 A2 A'' (2) + 245 147 5.9087280622 160.7846647062 A1 A' (1) + 246 148 5.9182920479 161.0449139878 E A' (1) + 247 283 5.9182920479 161.0449139878 E A'' (2) + 248 284 5.9330092971 161.4453906981 E A'' (2) + 249 149 5.9330092971 161.4453906981 E A' (1) + 250 150 6.0578639668 164.8428589852 A1 A' (1) + 251 285 6.0823888966 165.5102162543 E A'' (2) + 252 151 6.0823888967 165.5102162550 E A' (1) + 253 286 6.7512489372 183.7108232579 E A'' (2) + 254 152 6.7512489372 183.7108232579 E A' (1) + 255 287 6.7517579483 183.7246741545 A2 A'' (2) + 256 288 6.7590564006 183.9232751383 E A'' (2) + 257 153 6.7590564006 183.9232751383 E A' (1) + 258 154 6.7623102944 184.0118180919 A1 A' (1) + 259 155 6.7647577846 184.0784176845 E A' (1) + 260 289 6.7647577846 184.0784176845 E A'' (2) + 261 290 6.7690247432 184.1945275324 E A'' (2) + 262 156 6.7690247432 184.1945275324 E A' (1) + 263 157 6.7798352266 184.4886957391 A1 A' (1) + 264 291 6.8077817491 185.2491592785 A2 A'' (2) + 265 292 6.8261592021 185.7492351965 E A'' (2) + 266 158 6.8261592021 185.7492351965 E A' (1) + 267 159 6.8785714745 187.1754456371 E A' (1) + 268 293 6.8785714745 187.1754456372 E A'' (2) + 269 160 6.9426859280 188.9200886129 A1 A' (1) + 270 161 6.9746215238 189.7891003536 A1 A' (1) + 271 294 7.0041268500 190.5919810982 E A'' (2) + 272 162 7.0041268500 190.5919810988 E A' (1) + 273 295 7.2639755667 197.6628241527 E A'' (2) + 274 163 7.2639755667 197.6628241527 E A' (1) + 275 164 7.2716737989 197.8723037007 A1 A' (1) + 276 165 7.2832184009 198.1864482942 E A' (1) + 277 296 7.2832184010 198.1864482942 E A'' (2) + 278 297 7.2919791545 198.4248405166 A2 A'' (2) + 279 166 7.2956453374 198.5246024255 E A' (1) + 280 298 7.2956453374 198.5246024255 E A'' (2) + 281 167 7.4904792310 203.8263022052 E A' (1) + 282 299 7.4904792310 203.8263022053 E A'' (2) + 283 168 7.4911705374 203.8451136075 A1 A' (1) + 284 169 7.5036075233 204.1835412006 A1 A' (1) + 285 170 7.9358810897 215.9463029498 A1 A' (1) + 286 171 7.9439194732 216.1650384853 E A' (1) + 287 300 7.9439194734 216.1650384906 E A'' (2) + 288 172 8.1227195238 221.0304352123 A1 A' (1) + 289 301 8.9725700165 244.1560428033 A2 A'' (2) + 290 173 9.0243808919 245.5658883958 A1 A' (1) + 291 174 9.0357316814 245.8747590821 E A' (1) + 292 302 9.0357316814 245.8747590821 E A'' (2) + 293 175 9.0677171961 246.7451291859 E A' (1) + 294 303 9.0677171961 246.7451291859 E A'' (2) + 295 176 9.1360123161 248.6035338802 A1 A' (1) + 296 177 9.2065449169 250.5228235233 E A' (1) + 297 304 9.2065449169 250.5228235235 E A'' (2) + 298 305 9.5972481303 261.1543984575 E A'' (2) + 299 178 9.5972481303 261.1543984575 E A' (1) + 300 306 9.8155486378 267.0946572644 A2 A'' (2) + 301 179 9.9199934771 269.9367458313 E A' (1) + 302 307 9.9199934771 269.9367458315 E A'' (2) + 303 180 10.0474709761 273.4055849312 A1 A' (1) + 304 181 10.1798061735 277.0066087259 A1 A' (1) + 305 182 14.5672011871 396.3936965678 E A' (1) + 306 308 14.5672011872 396.3936965686 E A'' (2) + 307 183 14.6193796371 397.8135443749 A1 A' (1) + 308 184 14.8064336721 402.9035434387 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.51/ 8.61 seconds. +--executable xvscf finished with status 0 in 8.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 149169229 AO integrals were read. + 174857005 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 111931485 AO integrals were read. + 131889875 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 217015768 AO integrals were read. + 260255351 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3397877 1 155 5.5234204 1 + 2 -31.9159274 1 156 5.5247722 1 + 3 -27.4010713 1 157 5.5255233 1 + 4 -27.3911949 1 158 5.5256356 1 + 5 -20.6615991 1 159 5.8528279 1 + 6 -20.6588882 1 160 5.9087281 1 + 7 -20.6588881 1 161 5.9182920 1 + 8 -11.3853637 1 162 5.9330093 1 + 9 -11.3849977 1 163 6.0578640 1 + 10 -11.3849960 1 164 6.0823889 1 + 11 -4.1174987 1 165 6.7512489 1 + 12 -2.7059809 1 166 6.7590564 1 + 13 -2.6952873 1 167 6.7623103 1 + 14 -1.5067134 1 168 6.7647578 1 + 15 -1.5042956 1 169 6.7690247 1 + 16 -1.5042950 1 170 6.7798352 1 + 17 -0.8381806 1 171 6.8261592 1 + 18 -0.8057049 1 172 6.8785715 1 + 19 -0.8018733 1 173 6.9426859 1 + 20 -0.7057676 1 174 6.9746215 1 + 21 -0.6601859 1 175 7.0041269 1 + 22 -0.6459577 1 176 7.2639756 1 + 23 -0.6398218 1 177 7.2716738 1 + 24 -0.6329277 1 178 7.2832184 1 + 25 -0.6193683 1 179 7.2956453 1 + 26 -0.6005338 1 180 7.4904792 1 + 27 -0.4893972 1 181 7.4911705 1 + 28 -0.3349567 1 182 7.5036075 1 + 29 -27.3911949 2 183 7.9358811 1 + 30 -20.6588881 2 184 7.9439195 1 + 31 -11.3849960 2 185 8.1227195 1 + 32 -2.6952873 2 186 9.0243809 1 + 33 -1.5042956 2 187 9.0357317 1 + 34 -0.8057049 2 188 9.0677172 1 + 35 -0.6601859 2 189 9.1360123 1 + 36 -0.6459577 2 190 9.2065449 1 + 37 -0.6367547 2 191 9.5972481 1 + 38 -0.6329277 2 192 9.9199935 1 + 39 -0.6193683 2 193 10.0474710 1 + 40 -0.4893972 2 194 10.1798062 1 + 41 -0.3349567 2 195 14.5672012 1 + 42 0.0229707 1 196 14.6193796 1 + 43 0.0769026 1 197 14.8064337 1 + 44 0.1024879 1 198 0.1024879 2 + 45 0.1127688 1 199 0.1127688 2 + 46 0.1253536 1 200 0.1380664 2 + 47 0.1509695 1 201 0.1509695 2 + 48 0.1932049 1 202 0.1932049 2 + 49 0.2460372 1 203 0.3342385 2 + 50 0.2809988 1 204 0.3733948 2 + 51 0.3342385 1 205 0.4431361 2 + 52 0.3548317 1 206 0.4846337 2 + 53 0.3690405 1 207 0.5193890 2 + 54 0.3733948 1 208 0.5283269 2 + 55 0.4369956 1 209 0.5625519 2 + 56 0.4431361 1 210 0.6412559 2 + 57 0.4846337 1 211 0.6963403 2 + 58 0.5193890 1 212 0.7654792 2 + 59 0.5250306 1 213 0.8133607 2 + 60 0.5625519 1 214 0.8200790 2 + 61 0.5655185 1 215 0.8565848 2 + 62 0.6412559 1 216 0.8844460 2 + 63 0.6668723 1 217 0.8999605 2 + 64 0.6963403 1 218 0.9483159 2 + 65 0.7132117 1 219 0.9674516 2 + 66 0.7267164 1 220 1.0196729 2 + 67 0.7606738 1 221 1.0935095 2 + 68 0.7654792 1 222 1.1161234 2 + 69 0.8133607 1 223 1.1551539 2 + 70 0.8565848 1 224 1.2338822 2 + 71 0.8594872 1 225 1.3688787 2 + 72 0.8844460 1 226 1.4628600 2 + 73 0.9298269 1 227 1.4664323 2 + 74 0.9483159 1 228 1.6417073 2 + 75 0.9674516 1 229 1.7746664 2 + 76 1.0196729 1 230 1.7877052 2 + 77 1.0328052 1 231 1.8420722 2 + 78 1.0935095 1 232 1.8703833 2 + 79 1.1161234 1 233 1.9142507 2 + 80 1.1286608 1 234 2.1741645 2 + 81 1.2338822 1 235 2.1814918 2 + 82 1.2349410 1 236 2.2408551 2 + 83 1.3110329 1 237 2.3013237 2 + 84 1.3688787 1 238 2.3518670 2 + 85 1.4143226 1 239 2.3915838 2 + 86 1.4628600 1 240 2.4339592 2 + 87 1.4664323 1 241 2.4670450 2 + 88 1.4925349 1 242 2.5035713 2 + 89 1.5025393 1 243 2.5653147 2 + 90 1.6417073 1 244 2.7247272 2 + 91 1.7497607 1 245 2.7609367 2 + 92 1.7877052 1 246 2.7625584 2 + 93 1.8420722 1 247 2.8595187 2 + 94 1.8703833 1 248 2.8971793 2 + 95 1.9043830 1 249 2.9205782 2 + 96 1.9142507 1 250 2.9276376 2 + 97 2.1814918 1 251 2.9741607 2 + 98 2.2314490 1 252 3.0916723 2 + 99 2.2408551 1 253 3.1032649 2 + 100 2.2583517 1 254 3.1505474 2 + 101 2.3013237 1 255 3.1975931 2 + 102 2.3328854 1 256 3.2474447 2 + 103 2.3518670 1 257 3.2839973 2 + 104 2.4207155 1 258 3.3369856 2 + 105 2.4339592 1 259 3.3655111 2 + 106 2.4670450 1 260 3.3718778 2 + 107 2.4737215 1 261 3.4342194 2 + 108 2.5035713 1 262 3.4411709 2 + 109 2.5377557 1 263 3.5354751 2 + 110 2.5653147 1 264 3.7241665 2 + 111 2.7247272 1 265 3.8299750 2 + 112 2.7377137 1 266 3.9245608 2 + 113 2.7625584 1 267 3.9373208 2 + 114 2.8074609 1 268 4.0083477 2 + 115 2.8971793 1 269 4.0794361 2 + 116 2.9258603 1 270 4.6100301 2 + 117 2.9276376 1 271 4.6238072 2 + 118 2.9451829 1 272 4.6552771 2 + 119 2.9741607 1 273 4.6724004 2 + 120 3.0783034 1 274 4.9042864 2 + 121 3.0916723 1 275 4.9806089 2 + 122 3.1505474 1 276 5.4667653 2 + 123 3.1975931 1 277 5.5220384 2 + 124 3.2154535 1 278 5.5245644 2 + 125 3.2571978 1 279 5.5247722 2 + 126 3.2839973 1 280 5.5256356 2 + 127 3.3369856 1 281 5.8528279 2 + 128 3.3655111 1 282 5.8999589 2 + 129 3.3718778 1 283 5.9182920 2 + 130 3.3830734 1 284 5.9330093 2 + 131 3.4411709 1 285 6.0823889 2 + 132 3.4705783 1 286 6.7512489 2 + 133 3.5354751 1 287 6.7517579 2 + 134 3.6312137 1 288 6.7590564 2 + 135 3.7241665 1 289 6.7647578 2 + 136 3.8135265 1 290 6.7690247 2 + 137 3.8299750 1 291 6.8077817 2 + 138 3.8334105 1 292 6.8261592 2 + 139 3.9245608 1 293 6.8785715 2 + 140 3.9373208 1 294 7.0041269 2 + 141 4.0305406 1 295 7.2639756 2 + 142 4.0794361 1 296 7.2832184 2 + 143 4.1109212 1 297 7.2919792 2 + 144 4.6100301 1 298 7.2956453 2 + 145 4.6204923 1 299 7.4904792 2 + 146 4.6238072 1 300 7.9439195 2 + 147 4.6552771 1 301 8.9725700 2 + 148 4.7438029 1 302 9.0357317 2 + 149 4.8724786 1 303 9.0677172 2 + 150 4.9042864 1 304 9.2065449 2 + 151 4.9806089 1 305 9.5972481 2 + 152 4.9988479 1 306 9.8155486 2 + 153 5.2098611 1 307 9.9199935 2 + 154 5.4667653 1 308 14.5672012 2 +------------------------------------------------------------------------ + -261.33978765381687 -31.915927413186719 -27.401071275208416 -27.391194909359651 -20.661599056147601 -20.658888164633048 -20.658888051700441 -11.385363657087845 -11.384997655119761 -11.384995959408377 -4.1174987490828627 -2.7059809032014748 -2.6952872536075274 -1.5067134053194216 -1.5042956320900835 -1.5042950223884075 -0.83818060721687815 -0.80570490154383867 -0.80187327506997941 -0.70576755751935694 -0.66018589140137918 -0.64595770873511116 -0.63982176788971035 -0.63292769175789598 -0.61936826107523746 -0.60053376762127664 -0.48939723834557458 -0.33495673485064614 -27.391194909359534 -20.658888051699826 -11.384995959408720 -2.6952872536069372 -1.5042956320896685 -0.80570490154378405 -0.66018589140145312 -0.64595770873525737 -0.63675470230257614 -0.63292769175794761 -0.61936826107534604 -0.48939723834550986 -0.33495673485148364 2.2970654970239479E-002 7.6902613850720017E-002 0.10248788377540224 0.11276881978506677 0.12535356476802079 0.15096948603580249 0.19320493022606944 0.24603722046928550 0.28099879970768882 0.33423854257139324 0.35483170556939081 0.36904051915257258 0.37339475591429483 0.43699564843827815 0.44313605889612195 0.48463370510898168 0.51938900706810487 0.52503063452289467 0.56255194650387619 0.56551848726714293 0.64125586408725033 0.66687231480392906 0.69634027918885022 0.71321173129355464 0.72671644266505098 0.76067376345870530 0.76547920440173256 0.81336072860303466 0.85658481141791387 0.85948724015701661 0.88444601676098689 0.92982690437472593 0.94831591410742400 0.96745160266524610 1.0196728630604455 1.0328052493478863 1.0935095381454574 1.1161234165678522 1.1286608225050696 1.2338821916899332 1.2349409806598328 1.3110329160291594 1.3688786939343236 1.4143226101200272 1.4628599874647736 1.4664322640424594 1.4925348978786288 1.5025393346900975 1.6417073146509582 1.7497607433467650 1.7877051947850806 1.8420721609766899 1.8703832948649510 1.9043830064861100 1.9142506578431577 2.1814918270415369 2.2314489716801966 2.2408550967041041 2.2583517126988069 2.3013237369351360 2.3328853582753353 2.3518669986730218 2.4207154910911068 2.4339592166973900 2.4670450352769873 2.4737214886920964 2.5035713255722412 2.5377557412639464 2.5653147060439392 2.7247271559593007 2.7377137129392417 2.7625583750706530 2.8074609175230121 2.8971792750328640 2.9258602585545002 2.9276376222034060 2.9451829417388997 2.9741606976682191 3.0783034332923629 3.0916722676156216 3.1505473646803530 3.1975930803353640 3.2154535338885375 3.2571978344769739 3.2839972592228861 3.3369855556414367 3.3655110606600918 3.3718777602788612 3.3830734336931738 3.4411708512306673 3.4705783001865740 3.5354751211737523 3.6312137151007247 3.7241664684944005 3.8135265490129218 3.8299749727903678 3.8334104786818251 3.9245607844219372 3.9373208338989825 4.0305405823219598 4.0794360846172406 4.1109211638517893 4.6100301248819404 4.6204923005066467 4.6238072210001464 4.6552771309656933 4.7438029238982233 4.8724785788827338 4.9042864066036600 4.9806088968634210 4.9988478668181191 5.2098610537915917 5.4667653187952734 5.5234204195708578 5.5247722459073287 5.5255232782911481 5.5256356163124805 5.8528278582717936 5.9087280621765643 5.9182920478723258 5.9330092970606438 6.0578639667836276 6.0823888966629545 6.7512489371582269 6.7590564005768972 6.7623102944428943 6.7647577845862372 6.7690247432419808 6.7798352265717456 6.8261592020547361 6.8785714745082940 6.9426859280101301 6.9746215237860971 7.0041268500431793 7.2639755666629293 7.2716737988680951 7.2832184009489414 7.2956453373652144 7.4904792310258221 7.4911705373830246 7.5036075233364086 7.9358810897436225 7.9439194732479805 8.1227195237828340 9.0243808918529211 9.0357316814004847 9.0677171961011727 9.1360123160894595 9.2065449169066937 9.5972481302609332 9.9199934771141205 10.047470976107041 10.179806173540330 14.567201187123562 14.619379637084231 14.806433672119510 0.10248788377578044 0.11276881978497522 0.13806636306405440 0.15096948603564719 0.19320493022769683 0.33423854267205211 0.37339475591251020 0.44313605891981711 0.48463370506638032 0.51938900706946056 0.52832692842739781 0.56255194651145468 0.64125586428910319 0.69634027919244035 0.76547920439959560 0.81336072859720410 0.82007897314562161 0.85658481141546816 0.88444601676707346 0.89996047150850256 0.94831591410735949 0.96745160266432273 1.0196728630838625 1.0935095382298732 1.1161234166037681 1.1551539203750811 1.2338821923618501 1.3688786939407205 1.4628599874271448 1.4664322640347454 1.6417073146517436 1.7746663887573366 1.7877051947842189 1.8420721609799180 1.8703832948667518 1.9142506578417458 2.1741644699521676 2.1814918270346979 2.2408550967001646 2.3013237369426669 2.3518669986615088 2.3915838291892650 2.4339592167104360 2.4670450352862892 2.5035713255278562 2.5653147060406511 2.7247271559564221 2.7609367150392465 2.7625583750915785 2.8595186674100717 2.8971792750344538 2.9205781923808387 2.9276376222225249 2.9741606976494839 3.0916722676149369 3.1032648817199928 3.1505473646837907 3.1975930803494319 3.2474446698729453 3.2839972592299409 3.3369855556388326 3.3655110607173988 3.3718777603242893 3.4342194192292084 3.4411708512251722 3.5354751211790880 3.7241664688020220 3.8299749728149513 3.9245607844243655 3.9373208339000607 4.0083476754372569 4.0794360846155131 4.6100301248919724 4.6238072209955412 4.6552771309859784 4.6724003618069609 4.9042864066969649 4.9806088968475200 5.4667653187909799 5.5220384112961431 5.5245644163176006 5.5247722459072044 5.5256356163117850 5.8528278582673279 5.8999588606568310 5.9182920478723577 5.9330092970601980 6.0823888966383501 6.7512489371581266 6.7517579482747641 6.7590564005765152 6.7647577845873750 6.7690247432416024 6.8077817491072459 6.8261592020541277 6.8785714745089459 7.0041268500228462 7.2639755666625412 7.2832184009501129 7.2919791544502113 7.2956453373679091 7.4904792310308181 7.9439194734434952 8.9725700165342328 9.0357316814009554 9.0677171961014000 9.2065449169164424 9.5972481302606205 9.8155486377954073 9.9199934771241267 14.567201187155312 + @CHECKOUT-I, Total execution time (CPU/WALL): 2521.83/ 714.96 seconds. +--executable xvtran finished with status 0 in 715.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320353100 + PPPH 196190513 + PPHH 30057448 + PHPH 15470988 + PHHH 4742017 + HHHH 188165 + + TOTAL 567002231 + @CHECKOUT-I, Total execution time (CPU/WALL): 76.36/ 70.86 seconds. +--executable xintprc finished with status 0 in 71.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.01/ 13.02 seconds. +--executable xfillfc finished with status 0 in 13.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00122 2.00122 2.00077 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98032 1.98032 1.98020 1.96119 1.96114 1.96114 + 1.95996 1.94971 1.93867 1.93867 1.93803 1.93803 1.93599 1.93485 + 1.93485 1.93105 1.92986 1.92986 1.91391 1.90418 1.90418 1.87383 + 1.87383 0.12085 0.12085 0.10216 0.10216 0.08476 0.07804 0.06856 + 0.06667 0.06667 0.02760 0.02618 0.02618 0.02397 0.02352 0.02352 + 0.02112 0.01798 0.01798 0.01322 0.01283 0.01283 0.01242 0.01224 + 0.01036 0.01013 0.01013 0.00922 0.00919 0.00919 0.00901 0.00901 + 0.00867 0.00867 0.00864 0.00864 0.00847 0.00801 0.00799 0.00792 + 0.00792 0.00743 0.00708 0.00706 0.00706 0.00697 0.00697 0.00660 + 0.00660 0.00595 0.00595 0.00545 0.00545 0.00539 0.00502 0.00447 + 0.00447 0.00422 0.00388 0.00388 0.00336 0.00336 0.00331 0.00308 + 0.00308 0.00306 0.00293 0.00274 0.00274 0.00255 0.00242 0.00242 + 0.00227 0.00226 0.00226 0.00212 0.00212 0.00183 0.00174 0.00160 + 0.00160 0.00157 0.00157 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00117 0.00115 0.00109 0.00109 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00078 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00042 0.00042 0.00040 0.00037 0.00037 0.00037 0.00037 0.00036 + 0.00036 0.00036 0.00036 0.00035 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00022 0.00022 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00017 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2371.26/ 405.61 seconds. +--executable xdens finished with status 0 in 406.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 158.05/ 142.22 seconds. +--executable xanti finished with status 0 in 142.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2388.41/ 80.18 seconds. +--executable xbcktrn finished with status 0 in 80.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3820725230 + FE#1 y 0.0000000001 + C #2 x 1.2340073067 + C #2 y 0.0000000000 + C #3 x 0.0981150794 + C #3 y 1.3506377408 + C #3 z -2.3393731902 + C #4 x 0.0490575397 + C #4 y -1.3506377411 + O #5 x -1.6046693402 + O #5 y 0.0000000000 + O #6 x -0.1057220724 + O #6 y -1.6212393402 + O #6 z 2.8080689087 + O #7 x -0.0528610362 + O #7 y 1.6212393404 + + + FE#1 0.3820725230 0.0000000001 0.0000000000 + C #2 1.2340073067 0.0000000000 0.0000000000 + C #3 1 0.0490575397 0.6753188704 -1.1696865951 + C #3 2 0.0490575397 0.6753188704 1.1696865951 + C #4 0.0490575397 -1.3506377411 0.0000000000 + O #5 -1.6046693402 0.0000000000 0.0000000000 + O #6 1 -0.0528610362 -0.8106196701 1.4040344543 + O #6 2 -0.0528610362 -0.8106196701 -1.4040344543 + O #7 -0.0528610362 1.6212393404 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -45.3141028899 + FE#1 y -0.0000000060 + C #2 x 9.1920035583 + C #2 y -0.0000000004 + C #3 x -10.3474765715 + C #3 y 6.5985450001 + C #3 z -11.4290151768 + C #4 x -5.1737382856 + C #4 y -6.5985449891 + O #5 x 56.0313734315 + O #5 y -0.0000000000 + O #6 x -2.9253728286 + O #6 y 53.2459349554 + O #6 z -92.2246646428 + O #7 x -1.4626864142 + O #7 y -53.2459349600 + + + FE#1 -45.3141028899 -0.0000000060 0.0000000000 + C #2 9.1920035583 -0.0000000004 0.0000000000 + C #3 1 -5.1737382857 3.2992725001 -5.7145075884 + C #3 2 -5.1737382857 3.2992725001 5.7145075884 + C #4 -5.1737382856 -6.5985449891 0.0000000000 + O #5 56.0313734315 -0.0000000000 0.0000000000 + O #6 1 -1.4626864143 26.6229674777 -46.1123323214 + O #6 2 -1.4626864143 26.6229674777 46.1123323214 + O #7 -1.4626864142 -53.2459349600 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2296956866 + FE#1 y 0.0000000001 + C #2 x 0.4835927379 + C #2 y 0.0000000000 + C #3 x 0.0526040467 + C #3 y 0.5071751049 + C #3 z -0.8784530506 + C #4 x 0.0263020233 + C #4 y -0.5071751052 + O #5 x -0.7171638754 + O #5 y 0.0000000000 + O #6 x -0.0500204127 + O #6 y -0.7159475181 + O #6 z 1.2400574771 + O #7 x -0.0250102064 + O #7 y 0.7159475183 + + + FE#1 0.2296956866 0.0000000001 0.0000000000 + C #2 0.4835927379 0.0000000000 0.0000000000 + C #3 1 0.0263020233 0.2535875525 -0.4392265253 + C #3 2 0.0263020233 0.2535875525 0.4392265253 + C #4 0.0263020233 -0.5071751052 0.0000000000 + O #5 -0.7171638754 0.0000000000 0.0000000000 + O #6 1 -0.0250102064 -0.3579737591 0.6200287385 + O #6 2 -0.0250102064 -0.3579737591 -0.6200287385 + O #7 -0.0250102064 0.7159475183 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.98088622 -5.03491143 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.67 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 24.5997289906 + FE#1 y 0.0000000058 + C #2 x -2.0891861402 + C #2 y 0.0000000004 + C #3 x 4.9324645133 + C #3 y -1.2496199891 + C #3 z 2.1644052927 + C #4 x 2.4662322566 + C #4 y 1.2496199786 + O #5 x -31.7687801332 + O #5 y 0.0000000000 + O #6 x 1.2396936754 + O #6 y -30.0254578610 + O #6 z 52.0056185391 + O #7 x 0.6198468376 + O #7 y 30.0254578652 + + + FE#1 24.5997289906 0.0000000058 0.0000000000 + C #2 -2.0891861402 0.0000000004 0.0000000000 + C #3 1 2.4662322567 -0.6248099945 1.0822026464 + C #3 2 2.4662322567 -0.6248099945 -1.0822026464 + C #4 2.4662322566 1.2496199786 0.0000000000 + O #5 -31.7687801332 0.0000000000 0.0000000000 + O #6 1 0.6198468377 -15.0127289305 26.0028092696 + O #6 2 0.6198468377 -15.0127289305 -26.0028092696 + O #7 0.6198468376 30.0254578652 0.0000000000 + + + Evaluation of 2e integral derivatives required 3799.44 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0048195979 + FE#1 y -0.0000000000 + C #2 x 0.0042081757 + C #2 y -0.0000000000 + C #3 x -0.0005891971 + C #3 y 0.0018752864 + C #3 z -0.0032480913 + C #4 x -0.0002945986 + C #4 y -0.0018752863 + O #5 x 0.0015481293 + O #5 y 0.0000000000 + O #6 x -0.0000352743 + O #6 y 0.0021520344 + O #6 z -0.0037274329 + O #7 x -0.0000176371 + O #7 y -0.0021520345 + + + FE#1 -0.0048195979 -0.0000000000 0.0000000000 + C #2 0.0042081757 -0.0000000000 0.0000000000 + C #3 1 -0.0002945986 0.0009376432 -0.0016240457 + C #3 2 -0.0002945986 0.0009376432 0.0016240457 + C #4 -0.0002945986 -0.0018752863 0.0000000000 + O #5 0.0015481293 0.0000000000 0.0000000000 + O #6 1 -0.0000176372 0.0010760172 -0.0018637164 + O #6 2 -0.0000176372 0.0010760172 0.0018637164 + O #7 -0.0000176371 -0.0021520345 0.0000000000 + + + Molecular gradient norm 0.919E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.50643884 -1.28723935 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3804.07/ 510.74 seconds. +--executable xvdint finished with status 0 in 511.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.004819597864042 -0.000000000010627 0.000000000000000 + 0.004208175717883 -0.000000000002473 0.000000000000000 + -0.000294598554926 0.000937643198150 -0.001624045653216 + -0.000294598554926 0.000937643198150 0.001624045653216 + -0.000294598554430 -0.001875286317041 0.000000000000000 + 0.001548129261262 0.000000000000152 0.000000000000000 + -0.000017637150955 0.001076017192149 -0.001863716447794 + -0.000017637150955 0.001076017192149 0.001863716447794 + -0.000017637149010 -0.002152034451324 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .22182E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.329659064440557 0.004208175717894 + [rFeCE] 3.490710283712860 0.001881191290331 + [aCAxC] 1.592315805573906 0.000665447036941 + [rFeCE] 3.490710283712860 0.001881191290331 + [aCAxC] 1.592315805573906 0.000665447036941 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.490710283712860 0.001881191290331 + [aCAxC] 1.592315805573906 0.000665447036941 + [dnC ] -2.094395102393196 0.000000000006655 + [rFeOA] 5.507574970513597 0.001548129261272 + [aCAxC] 1.592315805573906 0.000665447036941 + [d0 ] 0.000000000000000 0.000000000000268 + [rFeOE] 5.661864077077921 0.002152037897152 + [aCAxO] 1.570996643213981 0.000097418385016 + [d0 ] 0.000000000000000 0.000000000000268 + [rFeOE] 5.661864077077920 0.002152037897152 + [aCAxO] 1.570996643213981 0.000097418385016 + [d0 ] -0.000000000000000 0.000000000000268 + [rFeOE] 5.661864077077920 0.002152037897152 + [aCAxO] 1.570996643213981 0.000097418385016 + [d0 ] 0.000000000000000 0.000000000000268 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.131893 -0.112334 0.134490 -0.424122 -0.246039 + rFeCE -0.112334 1.444237 -0.222545 -0.250520 -0.867699 + aCAxC 0.134490 -0.222545 0.927385 -0.181456 0.118060 + rFeOA -0.424122 -0.250520 -0.181456 1.098461 -0.140045 + rFeOE -0.246039 -0.867699 0.118060 -0.140045 1.386790 + aCAxO -0.235274 0.135593 -0.527525 0.090880 -0.275477 + + aCAxO + rFeCA -0.235274 + rFeCE 0.135593 + aCAxC -0.527525 + rFeOA 0.090880 + rFeOE -0.275477 + aCAxO 0.631537 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.328961 0.290321 0.626666 0.165331 0.622414 + rFeCE 0.346895 0.409795 -0.439351 -0.209503 0.115396 + aCAxC 0.408861 -0.410977 -0.521532 0.433774 0.388228 + rFeOA 0.295849 0.359505 0.077487 0.665051 -0.578553 + rFeOE 0.408734 0.374332 -0.152333 -0.471384 -0.104148 + aCAxO 0.591347 -0.556338 0.336238 -0.275894 -0.320926 + + 6 + rFeCA 0.007437 + rFeCE 0.679334 + aCAxC -0.230334 + rFeOA -0.014448 + rFeOE -0.660725 + aCAxO 0.220522 + The eigenvalues of the Hessian matrix: + 0.07052 0.39137 0.97985 1.01515 1.75167 2.41174 + Gradients along Hessian eigenvectors: + 0.00514 0.00387 0.00012 -0.00018 0.00217 -0.00051 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.05148. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0042081757 -0.0146389156 1.7619796883 1.7473407727 + rFeCE 0.0018811913 -0.0089569613 1.8472043229 1.8382473616 + aCAxC 0.0006654470 -0.7484554434 91.2329753114 90.4845198680 + rFeOA 0.0015481293 -0.0128538438 2.9144831474 2.9016293036 + rFeOE 0.0021520379 -0.0102554229 2.9961294261 2.9858740032 + aCAxO 0.0000974184 -1.2321627760 90.0114772854 88.7793145094 +-------------------------------------------------------------------------- + Minimum force: 0.000097418 / RMS force: 0.002188146 + Updating structure... + Rotational constants (in cm-1): + 0.0306919957 0.0404201053 0.0404201053 + Rotational constants (in MHz): + 920.1230127432 1211.7644432165 1211.7644432165 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.78634647 0.00000000 -0.00000000 + C 6 2.51564906 0.00000000 -0.00000000 + C 6 -0.81572206 1.73682994 -3.00827769 + C 6 -0.81572206 -3.47365987 0.00000000 + C 6 -0.81572206 1.73682994 3.00827769 + O 8 4.69693826 0.00000000 -0.00000000 + O 8 -0.66614254 2.82060181 -4.88542564 + O 8 -0.66614254 -5.64120362 0.00000000 + O 8 -0.66614254 2.82060181 4.88542564 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74734 0.00000 + C [ 3] 1.83825 2.54690 0.00000 + C [ 4] 1.83825 2.54690 3.18382 0.00000 + C [ 5] 1.83825 2.54690 3.18382 3.18382 0.00000 + O [ 6] 2.90163 1.15429 3.44802 3.44802 3.44802 + O [ 7] 2.98587 3.42729 1.14974 4.21710 4.21710 + O [ 8] 2.98587 3.42729 4.21710 1.14974 4.21710 + O [ 9] 2.98587 3.42729 4.21710 4.21710 1.14974 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.11895 0.00000 + O [ 8] 4.11895 5.17051 0.00000 + O [ 9] 4.11895 5.17051 5.17051 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0306919957 0.0404201053 0.0404201053 + Rotational constants (in MHz): + 920.1230127432 1211.7644432165 1211.7644432165 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.60/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.786346465910592 0.000000000000000 -0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 + 8.00000000 1 4 1 1 1 1 +O #7 -0.666142542870391 -5.641203616913232 0.000000000000003 + 10 4 + 15330.000000000000 5.0799999999999999E-004 0.0000000000000000 + 2299.0000000000000 3.9290000000000002E-003 0.0000000000000000 + 522.39999999999998 2.0243000000000001E-002 0.0000000000000000 + 147.30000000000001 7.9181000000000001E-002 0.0000000000000000 + 47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 583.9533675696 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.16/ 0.16 SECONDS. + @TWOEL-I, 150299923 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 218966304 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 112811291 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 482077518. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4420.20/ 190.73 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4421.42/ 191.03 seconds. +--executable xvmol finished with status 0 in 191.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.16/ 0.12 seconds. +--executable xvmol2ja finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.352352571864230 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.347493527148799 0.4022725847D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.347325875264232 0.1380419582D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.347297110388809 0.2481106725D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.347425921532704 0.6592466722D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.347442073940329 0.8491715889D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.347446014490743 0.3216536458D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.347447022080360 0.3213058407D-02 + current occupation vector + 28 13 + 28 13 + 8 -1713.347447312246459 0.4877979287D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.347447394688061 0.5942165043D-03 + current occupation vector + 28 13 + 28 13 + 10 -1713.347447441128224 0.5031624953D-03 + current occupation vector + 28 13 + 28 13 + 11 -1713.347447441157783 0.3505325743D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.347447443262354 0.1126761095D-03 + current occupation vector + 28 13 + 28 13 + 13 -1713.347447443456531 0.2198678337D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.347447443611145 0.4214347768D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.347447443644342 0.1261111206D-04 + current occupation vector + 28 13 + 28 13 + 16 -1713.347447443703004 0.8002689165D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.347447443720284 0.5899413712D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.347447443717101 0.6638588049D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.347447443744386 0.2031064248D-05 + current occupation vector + 28 13 + 28 13 + 20 -1713.347447443728925 0.6659353916D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.347447443703459 0.5241286196D-06 + current occupation vector + 28 13 + 28 13 + 22 -1713.347447443707097 0.1736938868D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.347447443723922 0.7378832700D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.347447443715282 0.2006319111D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.347447443678902 0.2215512396D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000341 + E(SCF)= -1713.347447443720739 0.7090692034D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3422765208 -7111.4848850359 A1 A' (1) + 2 2 -31.9191686629 -868.5647362960 A1 A' (1) + 3 3 -27.4041908466 -745.7059438937 A1 A' (1) + 4 185 -27.3943514457 -745.4382001843 E A'' (2) + 5 4 -27.3943514457 -745.4382001842 E A' (1) + 6 5 -20.6602214028 -562.1932057216 A1 A' (1) + 7 6 -20.6585523910 -562.1477896012 A' (1) + 8 186 -20.6585522578 -562.1477859762 A'' (2) + 9 7 -20.6585522578 -562.1477859762 A' (1) + 10 8 -11.3853568927 -309.8113115519 A1 A' (1) + 11 9 -11.3849881759 -309.8012782596 A' (1) + 12 187 -11.3849864076 -309.8012301418 A'' (2) + 13 10 -11.3849864076 -309.8012301418 A' (1) + 14 11 -4.1207177096 -112.1304294787 A1 A' (1) + 15 12 -2.7093436870 -73.7249898295 A1 A' (1) + 16 188 -2.6985086025 -73.4301521897 E A'' (2) + 17 13 -2.6985086025 -73.4301521897 E A' (1) + 18 14 -1.5052875440 -40.9609564877 A1 A' (1) + 19 15 -1.5043784670 -40.9362192450 E A' (1) + 20 189 -1.5043784670 -40.9362192450 E A'' (2) + 21 16 -1.5036530843 -40.9164805778 A1 A' (1) + 22 17 -0.8404531010 -22.8698915613 A1 A' (1) + 23 190 -0.8059053382 -21.9297991412 E A'' (2) + 24 18 -0.8059053382 -21.9297991412 E A' (1) + 25 19 -0.8010381009 -21.7973548814 A1 A' (1) + 26 20 -0.7073777931 -19.2487283359 A1 A' (1) + 27 21 -0.6621105560 -18.0169441915 E A' (1) + 28 191 -0.6621105560 -18.0169441915 E A'' (2) + 29 192 -0.6465449554 -17.5933826677 E A'' (2) + 30 22 -0.6465449554 -17.5933826677 E A' (1) + 31 23 -0.6406258317 -17.4323151217 A1 A' (1) + 32 193 -0.6368374779 -17.3292287757 A2 A'' (2) + 33 24 -0.6330252964 -17.2254940417 E A' (1) + 34 194 -0.6330252964 -17.2254940417 E A'' (2) + 35 195 -0.6186418275 -16.8340999561 E A'' (2) + 36 25 -0.6186418275 -16.8340999561 E A' (1) + 37 26 -0.6001765426 -16.3316340078 A1 A' (1) + 38 27 -0.4905748859 -13.3492213079 E A' (1) + 39 196 -0.4905748859 -13.3492213079 E A'' (2) + 40 28 -0.3376174805 -9.1870387051 E A' (1) + 41 197 -0.3376174805 -9.1870387051 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0221846372 0.6036746689 A1 A' (1) + 43 30 0.0777925435 2.1168427256 A1 A' (1) + 44 198 0.1017041203 2.7675098117 E A'' (2) + 45 31 0.1017041203 2.7675098118 E A' (1) + 46 199 0.1131532703 3.0790570213 E A'' (2) + 47 32 0.1131532703 3.0790570213 E A' (1) + 48 33 0.1250458750 3.4026712461 A1 A' (1) + 49 200 0.1382826083 3.7628610723 A2 A'' (2) + 50 201 0.1511225756 4.1122543440 E A'' (2) + 51 34 0.1511225756 4.1122543441 E A' (1) + 52 202 0.1964415180 5.3454454611 E A'' (2) + 53 35 0.1964415180 5.3454454612 E A' (1) + 54 36 0.2453520405 6.6763684428 A1 A' (1) + 55 37 0.2819963123 7.6735097712 A1 A' (1) + 56 203 0.3354102258 9.1269762505 E A'' (2) + 57 38 0.3354102260 9.1269762549 E A' (1) + 58 39 0.3535675852 9.6210631186 A1 A' (1) + 59 40 0.3680301037 10.0146082538 A1 A' (1) + 60 41 0.3702214945 10.0742390307 E A' (1) + 61 204 0.3702214945 10.0742390308 E A'' (2) + 62 42 0.4375240069 11.9056334996 A1 A' (1) + 63 205 0.4428221466 12.0498032091 E A'' (2) + 64 43 0.4428221467 12.0498032117 E A' (1) + 65 44 0.4854920501 13.2109103134 E A' (1) + 66 206 0.4854920501 13.2109103140 E A'' (2) + 67 207 0.5186465000 14.1130887593 E A'' (2) + 68 45 0.5186465000 14.1130887595 E A' (1) + 69 46 0.5233196939 14.2402528320 A1 A' (1) + 70 208 0.5283388107 14.3768299441 A2 A'' (2) + 71 47 0.5622500733 15.2996023110 E A' (1) + 72 209 0.5622500733 15.2996023110 E A'' (2) + 73 48 0.5660085554 15.4018758084 A1 A' (1) + 74 210 0.6415314112 17.4569571928 E A'' (2) + 75 49 0.6415314117 17.4569572074 E A' (1) + 76 50 0.6735562980 18.3283986672 A1 A' (1) + 77 211 0.6966047038 18.9555776730 E A'' (2) + 78 51 0.6966047039 18.9555776753 E A' (1) + 79 52 0.7104323709 19.3318476238 A1 A' (1) + 80 53 0.7316311296 19.9086951757 A1 A' (1) + 81 54 0.7636505516 20.7799879436 A1 A' (1) + 82 212 0.7641500237 20.7935792690 E A'' (2) + 83 55 0.7641500237 20.7935792691 E A' (1) + 84 56 0.8178686035 22.2553361412 E A' (1) + 85 213 0.8178686035 22.2553361413 E A'' (2) + 86 214 0.8202170395 22.3192403324 A2 A'' (2) + 87 57 0.8538085477 23.2333117413 A1 A' (1) + 88 58 0.8574114823 23.3313525768 E A' (1) + 89 215 0.8574114823 23.3313525769 E A'' (2) + 90 216 0.8869592023 24.1353869130 E A'' (2) + 91 59 0.8869592023 24.1353869133 E A' (1) + 92 217 0.9011451384 24.5214058602 A2 A'' (2) + 93 60 0.9369115390 25.4946591004 A1 A' (1) + 94 218 0.9502374937 25.8572767631 E A'' (2) + 95 61 0.9502374937 25.8572767635 E A' (1) + 96 219 0.9703790711 26.4053569483 E A'' (2) + 97 62 0.9703790712 26.4053569489 E A' (1) + 98 220 1.0104966610 27.4970120666 E A'' (2) + 99 63 1.0104966612 27.4970120712 E A' (1) + 100 64 1.0300056109 28.0278775822 A1 A' (1) + 101 221 1.0960362072 29.8246614556 E A'' (2) + 102 65 1.0960362076 29.8246614649 E A' (1) + 103 222 1.1233420005 30.5676898660 E A'' (2) + 104 66 1.1233420006 30.5676898680 E A' (1) + 105 67 1.1259785066 30.6394328435 A1 A' (1) + 106 223 1.1591098922 31.5409836804 A2 A'' (2) + 107 224 1.2359771308 33.6326475795 E A'' (2) + 108 68 1.2359771321 33.6326476139 E A' (1) + 109 69 1.2396792001 33.7333860076 A1 A' (1) + 110 70 1.3137311681 35.7484424996 A1 A' (1) + 111 225 1.3785824976 37.5131368910 E A'' (2) + 112 71 1.3785824977 37.5131368928 E A' (1) + 113 72 1.4172785448 38.5661098663 A1 A' (1) + 114 226 1.4614908317 39.7691873575 E A'' (2) + 115 73 1.4614908317 39.7691873576 E A' (1) + 116 74 1.4650176051 39.8651557414 E A' (1) + 117 227 1.4650176052 39.8651557419 E A'' (2) + 118 75 1.5020026183 40.8715691136 A1 A' (1) + 119 76 1.5190525198 41.3355205218 A1 A' (1) + 120 228 1.6477125686 44.8365384366 E A'' (2) + 121 77 1.6477125686 44.8365384373 E A' (1) + 122 78 1.7505422864 47.6346773144 A1 A' (1) + 123 229 1.7748861397 48.2971072374 A2 A'' (2) + 124 79 1.7905567602 48.7235265022 E A' (1) + 125 230 1.7905567602 48.7235265022 E A'' (2) + 126 231 1.8452400102 50.2115333814 E A'' (2) + 127 80 1.8452400102 50.2115333815 E A' (1) + 128 232 1.8765520746 51.0635779711 E A'' (2) + 129 81 1.8765520746 51.0635779713 E A' (1) + 130 82 1.9097616587 51.9672566978 A1 A' (1) + 131 233 1.9189254579 52.2166163504 E A'' (2) + 132 83 1.9189254579 52.2166163510 E A' (1) + 133 234 2.1772436406 59.2458114607 A2 A'' (2) + 134 235 2.1787153985 59.2858600280 E A'' (2) + 135 84 2.1787153986 59.2858600302 E A' (1) + 136 85 2.2370725008 60.8738375130 A1 A' (1) + 137 236 2.2439628980 61.0613347517 E A'' (2) + 138 86 2.2439628980 61.0613347522 E A' (1) + 139 87 2.2673128435 61.6967190735 A1 A' (1) + 140 88 2.3031443125 62.6717429137 E A' (1) + 141 237 2.3031443125 62.6717429138 E A'' (2) + 142 89 2.3328988565 63.4814052177 A1 A' (1) + 143 90 2.3532643127 64.0355774551 E A' (1) + 144 238 2.3532643127 64.0355774554 E A'' (2) + 145 239 2.3911725885 65.0671140807 A2 A'' (2) + 146 91 2.4234885322 65.9464756139 A1 A' (1) + 147 240 2.4344542804 66.2448687936 E A'' (2) + 148 92 2.4344542805 66.2448687953 E A' (1) + 149 241 2.4596882051 66.9315187939 E A'' (2) + 150 93 2.4596882051 66.9315187939 E A' (1) + 151 94 2.4691830982 67.1898879696 A1 A' (1) + 152 95 2.5053240431 68.1733330783 E A' (1) + 153 242 2.5053240431 68.1733330790 E A'' (2) + 154 96 2.5324004890 68.9101206286 A1 A' (1) + 155 243 2.5700450852 69.9344821678 E A'' (2) + 156 97 2.5700450853 69.9344821715 E A' (1) + 157 244 2.7170580153 73.9349073740 E A'' (2) + 158 98 2.7170580153 73.9349073742 E A' (1) + 159 99 2.7394078330 74.5430768314 A1 A' (1) + 160 245 2.7566974611 75.0135515321 A2 A'' (2) + 161 246 2.7584111248 75.0601826909 E A'' (2) + 162 100 2.7584111249 75.0601826938 E A' (1) + 163 101 2.8147200379 76.5924261149 A1 A' (1) + 164 247 2.8511968813 77.5850114851 A2 A'' (2) + 165 248 2.8973433462 78.8407206342 E A'' (2) + 166 102 2.8973433462 78.8407206342 E A' (1) + 167 249 2.9257974394 79.6149958747 A2 A'' (2) + 168 250 2.9289290411 79.7002110895 E A'' (2) + 169 103 2.9289290412 79.7002110905 E A' (1) + 170 104 2.9328411978 79.8066662853 A1 A' (1) + 171 105 2.9521447707 80.3319432073 A1 A' (1) + 172 106 2.9757192404 80.9734371403 E A' (1) + 173 251 2.9757192404 80.9734371410 E A'' (2) + 174 107 3.0804510350 83.8233341574 A1 A' (1) + 175 108 3.0897875362 84.0773932728 E A' (1) + 176 252 3.0897875362 84.0773932728 E A'' (2) + 177 253 3.1094620509 84.6127640357 A2 A'' (2) + 178 254 3.1595261392 85.9750771353 E A'' (2) + 179 109 3.1595261392 85.9750771355 E A' (1) + 180 255 3.2041076628 87.1882020675 E A'' (2) + 181 110 3.2041076628 87.1882020684 E A' (1) + 182 111 3.2212512190 87.6547019481 A1 A' (1) + 183 256 3.2496265423 88.4268337484 A2 A'' (2) + 184 112 3.2589588655 88.6807791745 A1 A' (1) + 185 257 3.2828625197 89.3312306727 E A'' (2) + 186 113 3.2828625197 89.3312306732 E A' (1) + 187 258 3.3376585363 90.8223060907 E A'' (2) + 188 114 3.3376585363 90.8223060907 E A' (1) + 189 259 3.3722135830 91.7625967137 E A'' (2) + 190 115 3.3722135832 91.7625967188 E A' (1) + 191 260 3.3810602353 92.0033263606 E A'' (2) + 192 116 3.3810602353 92.0033263612 E A' (1) + 193 117 3.3835819146 92.0719447439 A1 A' (1) + 194 261 3.4414526135 93.6466865183 A2 A'' (2) + 195 262 3.4517654056 93.9273118584 E A'' (2) + 196 118 3.4517654056 93.9273118587 E A' (1) + 197 119 3.4818561019 94.7461213311 A1 A' (1) + 198 263 3.5494481688 96.5853949807 E A'' (2) + 199 120 3.5494481689 96.5853949815 E A' (1) + 200 121 3.6324146819 98.8430285776 A1 A' (1) + 201 264 3.7230524234 101.3094069127 E A'' (2) + 202 122 3.7230524246 101.3094069449 E A' (1) + 203 123 3.8216380349 103.9920577838 A1 A' (1) + 204 265 3.8398890168 104.4886922489 E A'' (2) + 205 124 3.8398890169 104.4886922522 E A' (1) + 206 125 3.8490548944 104.7381084601 A1 A' (1) + 207 266 3.9393118348 107.1941246696 E A'' (2) + 208 126 3.9393118348 107.1941246696 E A' (1) + 209 267 3.9422043961 107.2728352630 E A'' (2) + 210 127 3.9422043961 107.2728352633 E A' (1) + 211 268 4.0194237535 109.3740808043 A2 A'' (2) + 212 128 4.0419199309 109.9862329128 A1 A' (1) + 213 129 4.0962795980 111.4654346559 E A' (1) + 214 269 4.0962795980 111.4654346561 E A'' (2) + 215 130 4.1285058891 112.3423566174 A1 A' (1) + 216 270 4.6143311524 125.5623341218 E A'' (2) + 217 131 4.6143311524 125.5623341225 E A' (1) + 218 271 4.6248587264 125.8488039742 E A'' (2) + 219 132 4.6248587264 125.8488039744 E A' (1) + 220 133 4.6252996832 125.8608030194 A1 A' (1) + 221 272 4.6568743801 126.7199942025 E A'' (2) + 222 134 4.6568743801 126.7199942033 E A' (1) + 223 273 4.6789899051 127.3217882315 A2 A'' (2) + 224 135 4.7554129367 129.4013646463 A1 A' (1) + 225 136 4.8622529079 132.3086280646 A1 A' (1) + 226 274 4.9234969375 133.9751628339 E A'' (2) + 227 137 4.9234969378 133.9751628432 E A' (1) + 228 138 4.9905132505 135.7987694220 E A' (1) + 229 275 4.9905132505 135.7987694221 E A'' (2) + 230 139 5.0260893430 136.7668441156 A1 A' (1) + 231 140 5.2302937103 142.3235274449 A1 A' (1) + 232 276 5.4703561535 148.8559586265 E A'' (2) + 233 141 5.4703561535 148.8559586277 E A' (1) + 234 277 5.5230349315 150.2894210516 A2 A'' (2) + 235 142 5.5246380640 150.3330445070 A1 A' (1) + 236 278 5.5250458258 150.3441402688 A2 A'' (2) + 237 143 5.5250863252 150.3452423138 E A' (1) + 238 279 5.5250863252 150.3452423138 E A'' (2) + 239 144 5.5259062240 150.3675528929 A1 A' (1) + 240 145 5.5260893145 150.3725350407 E A' (1) + 241 280 5.5260893145 150.3725350407 E A'' (2) + 242 281 5.8574977081 159.3906159005 E A'' (2) + 243 146 5.8574977081 159.3906159006 E A' (1) + 244 282 5.9008863953 160.5712821019 A2 A'' (2) + 245 147 5.9183867528 161.0474910410 A1 A' (1) + 246 283 5.9210352439 161.1195601463 E A'' (2) + 247 148 5.9210352439 161.1195601463 E A' (1) + 248 284 5.9352938825 161.5075574278 E A'' (2) + 249 149 5.9352938825 161.5075574278 E A' (1) + 250 285 6.0862035830 165.6140191485 E A'' (2) + 251 150 6.0862035831 165.6140191494 E A' (1) + 252 151 6.0863553881 165.6181499750 A1 A' (1) + 253 286 6.7512676140 183.7113314807 E A'' (2) + 254 152 6.7512676140 183.7113314808 E A' (1) + 255 287 6.7521249935 183.7346619627 A2 A'' (2) + 256 153 6.7597372683 183.9418024900 E A' (1) + 257 288 6.7597372683 183.9418024900 E A'' (2) + 258 154 6.7631370826 184.0343161411 A1 A' (1) + 259 289 6.7701653595 184.2255652786 E A'' (2) + 260 155 6.7701653595 184.2255652787 E A' (1) + 261 290 6.7724195532 184.2869050086 E A'' (2) + 262 156 6.7724195532 184.2869050088 E A' (1) + 263 157 6.7834138932 184.5860762087 A1 A' (1) + 264 291 6.8137679428 185.4120518888 A2 A'' (2) + 265 292 6.8294862991 185.8397701096 E A'' (2) + 266 158 6.8294862991 185.8397701096 E A' (1) + 267 159 6.8778548488 187.1559452593 E A' (1) + 268 293 6.8778548488 187.1559452593 E A'' (2) + 269 160 6.9499435870 189.1175795540 A1 A' (1) + 270 161 6.9725166289 189.7318232515 A1 A' (1) + 271 294 7.0066518857 190.6606908109 E A'' (2) + 272 162 7.0066518857 190.6606908114 E A' (1) + 273 163 7.2656009442 197.7070529247 E A' (1) + 274 295 7.2656009442 197.7070529248 E A'' (2) + 275 164 7.2735703364 197.9239111097 A1 A' (1) + 276 296 7.2847802891 198.2289494319 E A'' (2) + 277 165 7.2847802891 198.2289494319 E A' (1) + 278 297 7.2936986639 198.4716307484 A2 A'' (2) + 279 298 7.2987603326 198.6093657552 E A'' (2) + 280 166 7.2987603326 198.6093657555 E A' (1) + 281 299 7.4928568771 203.8910012452 E A'' (2) + 282 167 7.4928568771 203.8910012454 E A' (1) + 283 168 7.4930760770 203.8969659754 A1 A' (1) + 284 169 7.5116580472 204.4026070911 A1 A' (1) + 285 170 7.9304534418 215.7986091414 A1 A' (1) + 286 300 7.9671204521 216.7963692167 E A'' (2) + 287 171 7.9671204522 216.7963692198 E A' (1) + 288 172 8.1438386506 221.6051158687 A1 A' (1) + 289 301 8.9707072944 244.1053555581 A2 A'' (2) + 290 173 9.0263998325 245.6208265648 A1 A' (1) + 291 302 9.0390696464 245.9655897268 E A'' (2) + 292 174 9.0390696464 245.9655897268 E A' (1) + 293 303 9.0749539185 246.9420504135 E A'' (2) + 294 175 9.0749539185 246.9420504135 E A' (1) + 295 176 9.1428357998 248.7892103125 A1 A' (1) + 296 304 9.2154800889 250.7659619130 E A'' (2) + 297 177 9.2154800889 250.7659619141 E A' (1) + 298 305 9.6059858394 261.3921636104 E A'' (2) + 299 178 9.6059858394 261.3921636104 E A' (1) + 300 306 9.8271094319 267.4092424640 A2 A'' (2) + 301 307 9.9328678697 270.2870758637 E A'' (2) + 302 179 9.9328678697 270.2870758648 E A' (1) + 303 180 10.0528428052 273.5517598332 A1 A' (1) + 304 181 10.2014782429 277.5963357132 A1 A' (1) + 305 182 14.5737125697 396.5708802967 E A' (1) + 306 308 14.5737125697 396.5708802967 E A'' (2) + 307 183 14.6174999471 397.7623954108 A1 A' (1) + 308 184 14.8177843833 403.2124119938 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 180.64/ 111.64 seconds. +--executable xvscf finished with status 0 in 111.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150299923 AO integrals were read. + 134495124 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112811291 AO integrals were read. + 106762766 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218966304 AO integrals were read. + 210537539 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5052875 1 147 6.0863554 1 + 2 -1.5043785 1 148 6.7512676 1 + 3 -1.5036531 1 149 6.7597373 1 + 4 -0.8404531 1 150 6.7631371 1 + 5 -0.8059053 1 151 6.7701654 1 + 6 -0.8010381 1 152 6.7724196 1 + 7 -0.7073778 1 153 6.7834139 1 + 8 -0.6621106 1 154 6.8294863 1 + 9 -0.6465450 1 155 6.8778548 1 + 10 -0.6406258 1 156 6.9499436 1 + 11 -0.6330253 1 157 6.9725166 1 + 12 -0.6186418 1 158 7.0066519 1 + 13 -0.6001765 1 159 7.2656009 1 + 14 -0.4905749 1 160 7.2735703 1 + 15 -0.3376175 1 161 7.2847803 1 + 16 -1.5043785 2 162 7.2987603 1 + 17 -0.8059053 2 163 7.4928569 1 + 18 -0.6621106 2 164 7.4930761 1 + 19 -0.6465450 2 165 7.5116580 1 + 20 -0.6368375 2 166 7.9304534 1 + 21 -0.6330253 2 167 7.9671205 1 + 22 -0.6186418 2 168 8.1438387 1 + 23 -0.4905749 2 169 9.0263998 1 + 24 -0.3376175 2 170 9.0390696 1 + 25 0.0221846 1 171 9.0749539 1 + 26 0.0777925 1 172 9.1428358 1 + 27 0.1017041 1 173 9.2154801 1 + 28 0.1131533 1 174 9.6059858 1 + 29 0.1250459 1 175 9.9328679 1 + 30 0.1511226 1 176 10.0528428 1 + 31 0.1964415 1 177 10.2014782 1 + 32 0.2453520 1 178 14.5737126 1 + 33 0.2819963 1 179 14.6174999 1 + 34 0.3354102 1 180 14.8177844 1 + 35 0.3535676 1 181 0.1017041 2 + 36 0.3680301 1 182 0.1131533 2 + 37 0.3702215 1 183 0.1382826 2 + 38 0.4375240 1 184 0.1511226 2 + 39 0.4428221 1 185 0.1964415 2 + 40 0.4854921 1 186 0.3354102 2 + 41 0.5186465 1 187 0.3702215 2 + 42 0.5233197 1 188 0.4428221 2 + 43 0.5622501 1 189 0.4854921 2 + 44 0.5660086 1 190 0.5186465 2 + 45 0.6415314 1 191 0.5283388 2 + 46 0.6735563 1 192 0.5622501 2 + 47 0.6966047 1 193 0.6415314 2 + 48 0.7104324 1 194 0.6966047 2 + 49 0.7316311 1 195 0.7641500 2 + 50 0.7636506 1 196 0.8178686 2 + 51 0.7641500 1 197 0.8202170 2 + 52 0.8178686 1 198 0.8574115 2 + 53 0.8538085 1 199 0.8869592 2 + 54 0.8574115 1 200 0.9011451 2 + 55 0.8869592 1 201 0.9502375 2 + 56 0.9369115 1 202 0.9703791 2 + 57 0.9502375 1 203 1.0104967 2 + 58 0.9703791 1 204 1.0960362 2 + 59 1.0104967 1 205 1.1233420 2 + 60 1.0300056 1 206 1.1591099 2 + 61 1.0960362 1 207 1.2359771 2 + 62 1.1233420 1 208 1.3785825 2 + 63 1.1259785 1 209 1.4614908 2 + 64 1.2359771 1 210 1.4650176 2 + 65 1.2396792 1 211 1.6477126 2 + 66 1.3137312 1 212 1.7748861 2 + 67 1.3785825 1 213 1.7905568 2 + 68 1.4172785 1 214 1.8452400 2 + 69 1.4614908 1 215 1.8765521 2 + 70 1.4650176 1 216 1.9189255 2 + 71 1.5020026 1 217 2.1772436 2 + 72 1.5190525 1 218 2.1787154 2 + 73 1.6477126 1 219 2.2439629 2 + 74 1.7505423 1 220 2.3031443 2 + 75 1.7905568 1 221 2.3532643 2 + 76 1.8452400 1 222 2.3911726 2 + 77 1.8765521 1 223 2.4344543 2 + 78 1.9097617 1 224 2.4596882 2 + 79 1.9189255 1 225 2.5053240 2 + 80 2.1787154 1 226 2.5700451 2 + 81 2.2370725 1 227 2.7170580 2 + 82 2.2439629 1 228 2.7566975 2 + 83 2.2673128 1 229 2.7584111 2 + 84 2.3031443 1 230 2.8511969 2 + 85 2.3328989 1 231 2.8973433 2 + 86 2.3532643 1 232 2.9257974 2 + 87 2.4234885 1 233 2.9289290 2 + 88 2.4344543 1 234 2.9757192 2 + 89 2.4596882 1 235 3.0897875 2 + 90 2.4691831 1 236 3.1094621 2 + 91 2.5053240 1 237 3.1595261 2 + 92 2.5324005 1 238 3.2041077 2 + 93 2.5700451 1 239 3.2496265 2 + 94 2.7170580 1 240 3.2828625 2 + 95 2.7394078 1 241 3.3376585 2 + 96 2.7584111 1 242 3.3722136 2 + 97 2.8147200 1 243 3.3810602 2 + 98 2.8973433 1 244 3.4414526 2 + 99 2.9289290 1 245 3.4517654 2 + 100 2.9328412 1 246 3.5494482 2 + 101 2.9521448 1 247 3.7230524 2 + 102 2.9757192 1 248 3.8398890 2 + 103 3.0804510 1 249 3.9393118 2 + 104 3.0897875 1 250 3.9422044 2 + 105 3.1595261 1 251 4.0194238 2 + 106 3.2041077 1 252 4.0962796 2 + 107 3.2212512 1 253 4.6143312 2 + 108 3.2589589 1 254 4.6248587 2 + 109 3.2828625 1 255 4.6568744 2 + 110 3.3376585 1 256 4.6789899 2 + 111 3.3722136 1 257 4.9234969 2 + 112 3.3810602 1 258 4.9905133 2 + 113 3.3835819 1 259 5.4703562 2 + 114 3.4517654 1 260 5.5230349 2 + 115 3.4818561 1 261 5.5250458 2 + 116 3.5494482 1 262 5.5250863 2 + 117 3.6324147 1 263 5.5260893 2 + 118 3.7230524 1 264 5.8574977 2 + 119 3.8216380 1 265 5.9008864 2 + 120 3.8398890 1 266 5.9210352 2 + 121 3.8490549 1 267 5.9352939 2 + 122 3.9393118 1 268 6.0862036 2 + 123 3.9422044 1 269 6.7512676 2 + 124 4.0419199 1 270 6.7521250 2 + 125 4.0962796 1 271 6.7597373 2 + 126 4.1285059 1 272 6.7701654 2 + 127 4.6143312 1 273 6.7724196 2 + 128 4.6248587 1 274 6.8137679 2 + 129 4.6252997 1 275 6.8294863 2 + 130 4.6568744 1 276 6.8778548 2 + 131 4.7554129 1 277 7.0066519 2 + 132 4.8622529 1 278 7.2656009 2 + 133 4.9234969 1 279 7.2847803 2 + 134 4.9905133 1 280 7.2936987 2 + 135 5.0260893 1 281 7.2987603 2 + 136 5.2302937 1 282 7.4928569 2 + 137 5.4703562 1 283 7.9671205 2 + 138 5.5246381 1 284 8.9707073 2 + 139 5.5250863 1 285 9.0390696 2 + 140 5.5259062 1 286 9.0749539 2 + 141 5.5260893 1 287 9.2154801 2 + 142 5.8574977 1 288 9.6059858 2 + 143 5.9183868 1 289 9.8271094 2 + 144 5.9210352 1 290 9.9328679 2 + 145 5.9352939 1 291 14.5737126 2 + 146 6.0862036 1 +------------------------------------------------------------------------ + -1.5052875440240916 -1.5043784670262428 -1.5036530843109333 -0.84045310100964010 -0.80590533817536203 -0.80103810089335536 -0.70737779307140614 -0.66211055596367996 -0.64654495543666457 -0.64062583167646470 -0.63302529638107985 -0.61864182752728303 -0.60017654258008224 -0.49057488594587734 -0.33761748052511287 -1.5043784670262177 -0.80590533817580745 -0.66211055596367707 -0.64654495543668578 -0.63683747794000722 -0.63302529638088123 -0.61864182752738972 -0.49057488594465476 -0.33761748052509988 2.2184637217544469E-002 7.7792543455817709E-002 0.10170412033458381 0.11315327030801645 0.12504587495754405 0.15112257556374248 0.19644151797280796 0.24535204052736995 0.28199631229347366 0.33541022595962677 0.35356758519767573 0.36803010367284644 0.37022149453518249 0.43752400694074595 0.44282214669361308 0.48549205011583041 0.51864649995956169 0.52331969391847355 0.56225007329120658 0.56600855538841843 0.64153141171877193 0.67355629803254113 0.69660470387026918 0.71043237088181654 0.73163112962979648 0.76365055161496243 0.76415002366624019 0.81786860352029034 0.85380854768616987 0.85741148231397135 0.88695920227595748 0.93691153902971147 0.95023749374878608 0.97037907116946442 1.0104966611572568 1.0300056108947291 1.0960362075858276 1.1233420006120034 1.1259785066094938 1.2359771320537400 1.2396792001238250 1.3137311680954777 1.3785824976750571 1.4172785447675644 1.4614908317237103 1.4650176051465402 1.5020026182719568 1.5190525198275877 1.6477125686049556 1.7505422864472124 1.7905567602333339 1.8452400101615325 1.8765520745748483 1.9097616587091206 1.9189254579018749 2.1787153985791852 2.2370725008047883 2.2439628979753197 2.2673128435465988 2.3031443125264390 2.3328988565029940 2.3532643127236272 2.4234885321537178 2.4344542804578255 2.4596882051165374 2.4691830981886445 2.5053240431107509 2.5324004890017870 2.5700450853025103 2.7170580152954886 2.7394078329525975 2.7584111248748835 2.8147200378971191 2.8973433461760623 2.9289290411628315 2.9328411978232785 2.9521447706806860 2.9757192403635164 3.0804510349658081 3.0897875362277309 3.1595261391784129 3.2041076628388399 3.2212512190072129 3.2589588655214832 3.2828625197044321 3.3376585363437159 3.3722135831876789 3.3810602352980852 3.3835819146163151 3.4517654056021039 3.4818561018527174 3.5494481688692829 3.6324146819235978 3.7230524246297589 3.8216380349045758 3.8398890168950661 3.8490548944347678 3.9393118348260914 3.9422043960953013 4.0419199309345197 4.0962795980430720 4.1285058890983368 4.6143311523992327 4.6248587263808165 4.6252996831964026 4.6568743801276824 4.7554129367153877 4.8622529078978189 4.9234969378002544 4.9905132504953125 5.0260893430214839 5.2302937102735658 5.4703561535088712 5.5246380640460879 5.5250863252243514 5.5259062239713925 5.5260893145421717 5.8574977081307562 5.9183867528400569 5.9210352438851315 5.9352938824790868 6.0862035830721197 6.0863553881277479 6.7512676140070900 6.7597372682635912 6.7631370825907045 6.7701653594976294 6.7724195532360536 6.7834138931991781 6.8294862990902132 6.8778548487636160 6.9499435869919060 6.9725166288852956 7.0066518856739952 7.2656009442264224 7.2735703363639530 7.2847802891174487 7.2987603326167028 7.4928568771485082 7.4930760769555507 7.5116580471654206 7.9304534418283206 7.9671204522386736 8.1438386505808893 9.0263998325341301 9.0390696463763476 9.0749539184939980 9.1428357998333034 9.2154800889007209 9.6059858393837221 9.9328678697306465 10.052842805234050 10.201478242857370 14.573712569742810 14.617499947128167 14.817784383347439 0.10170412033188750 0.11315327030768674 0.13828260831215103 0.15112257556125527 0.19644151796715179 0.33541022579842339 0.37022149453727909 0.44282214659778357 0.48549205013856661 0.51864649995510215 0.52833881073975986 0.56225007329168775 0.64153141118186419 0.69660470378899708 0.76415002366068940 0.81786860352449564 0.82021703947478397 0.85741148231582398 0.88695920226531777 0.90114513840462684 0.95023749373509825 0.97037907114745714 1.0104966609899144 1.0960362072449363 1.1233420005404073 1.1591098922385914 1.2359771307862029 1.3785824976100842 1.4614908317178947 1.4650176051657762 1.6477125685794543 1.7748861396523061 1.7905567602339905 1.8452400101587589 1.8765520745666302 1.9189254578787474 2.1772436406407043 2.1787153984980030 2.2439628979578150 2.3031443125297355 2.3532643127368953 2.3911725884810844 2.4344542803935258 2.4596882051156719 2.5053240431373895 2.5700450851676853 2.7170580152867445 2.7566974611111155 2.7584111247695176 2.8511968812705577 2.8973433461729314 2.9257974394151605 2.9289290411273585 2.9757192403898425 3.0897875362279361 3.1094620509352429 3.1595261391711338 3.2041076628061558 3.2496265422639681 3.2828625196867369 3.3376585363427358 3.3722135830010114 3.3810602352769568 3.4414526134786287 3.4517654055925413 3.5494481688401773 3.7230524234478199 3.8398890167737880 3.9393118348257352 3.9422043960828672 4.0194237535271995 4.0962795980491560 4.6143311523727846 4.6248587263729650 4.6568743800986718 4.6789899050667394 4.9234969374589985 4.9905132504978686 5.4703561534659535 5.5230349314634628 5.5250458258148036 5.5250863252244908 5.5260893145430234 5.8574977081297259 5.9008863952817245 5.9210352438847487 5.9352938824773904 6.0862035830376424 6.7512676140067525 6.7521249934935526 6.7597372682636454 6.7701653594951638 6.7724195532303675 6.8137679427509656 6.8294862990894316 6.8778548487637350 7.0066518856539020 7.2656009442270841 7.2847802891166955 7.2936986639354915 7.2987603326027219 7.4928568771420263 7.9671204521213799 8.9707072944372843 9.0390696463742906 9.0749539184934527 9.2154800888599251 9.6059858393815105 9.8271094318576395 9.9328678696896837 14.573712569743160 + @CHECKOUT-I, Total execution time (CPU/WALL): 2384.21/ 651.65 seconds. +--executable xvtran finished with status 0 in 651.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320355286 + PPPH 114782105 + PPHH 10286252 + PHPH 5383738 + PHHH 965173 + HHHH 22875 + + TOTAL 451795429 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.347447443721 a.u. + E2(AA) = -0.311783875957 a.u. + E2(AB) = -1.469284628366 a.u. + E2(TOT) = -2.092852380280 a.u. + Total MP2 energy = -1715.440299824001 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07802 [ 24 24 184 184]-0.07802 [ 24 15 184 30]-0.05441 +[ 15 24 30 184]-0.05441 [ 23 15 182 30]-0.04337 [ 15 23 30 182]-0.04337 +[ 24 14 184 28]-0.04337 [ 14 24 28 184]-0.04337 [ 23 23 182 182]-0.04041 +[ 14 14 28 28]-0.04041 [ 15 14 30 28]-0.03928 [ 14 15 28 30]-0.03928 +[ 24 23 184 182]-0.03928 [ 23 24 182 184]-0.03928 [ 23 14 182 28]-0.03314 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7101830254. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 78.71/ 66.68 seconds. +--executable xintprc finished with status 0 in 67.14 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.092852380280 a.u. + The total correlation energy is -1.701765738503 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.88682980E-01. + Largest element of DIIS residual : 0.88682980E-01. + The total correlation energy is -2.039766971484 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.83512414E-01. + Largest element of DIIS residual : 0.20485715E-01. + The total correlation energy is -1.900239155221 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.35436655E-01. + Largest element of DIIS residual : 0.15965556E-01. + The total correlation energy is -1.902496895223 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.11067109E-01. + Largest element of DIIS residual : 0.78225062E-02. + The total correlation energy is -1.921244732838 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38558206E-02. + Largest element of DIIS residual : 0.36493766E-02. + The total correlation energy is -1.922719153907 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36937168E-02. + Largest element of DIIS residual : 0.25735142E-02. + The total correlation energy is -1.923386280607 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14710628E-02. + Largest element of DIIS residual : -0.80738730E-03. + The total correlation energy is -1.925128868313 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.75775922E-03. + Largest element of DIIS residual : 0.31994830E-03. + The total correlation energy is -1.924690909184 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24678686E-03. + Largest element of DIIS residual : 0.15731694E-03. + The total correlation energy is -1.924596584930 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.14579783E-03. + Largest element of DIIS residual : 0.11394729E-03. + The total correlation energy is -1.924736682227 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.68371903E-04. + Largest element of DIIS residual : 0.63889848E-04. + The total correlation energy is -1.924650286754 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.46503179E-04. + Largest element of DIIS residual : 0.29106248E-04. + The total correlation energy is -1.924694351813 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19969194E-04. + Largest element of DIIS residual : 0.17255898E-04. + The total correlation energy is -1.924703954759 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11369592E-04. + Largest element of DIIS residual : 0.78498847E-05. + The total correlation energy is -1.924695055429 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.97305237E-05. + Largest element of DIIS residual : 0.65164927E-05. + The total correlation energy is -1.924698549658 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.38365756E-05. + Largest element of DIIS residual : -0.19165890E-05. + The total correlation energy is -1.924702253325 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.25909218E-05. + Largest element of DIIS residual : -0.14283521E-05. + The total correlation energy is -1.924699339968 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.15651531E-05. + Largest element of DIIS residual : 0.12218268E-05. + The total correlation energy is -1.924701322419 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.92777137E-06. + Largest element of DIIS residual : -0.99094289E-06. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.924700915661 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 182 ] 0.10124 [ 14 28 ] 0.10124 [ 13 33 ] 0.08260 +[ 14 27 ]-0.07260 [ 23 181 ]-0.07260 [ 13 25 ]-0.06838 +[ 13 38 ] 0.06015 [ 18 182 ]-0.05730 [ 8 28 ]-0.05730 +[ 13 29 ] 0.04605 [ 13 32 ] 0.04582 [ 20 183 ] 0.04551 +[ 10 33 ] 0.04387 [ 13 35 ]-0.04129 [ 13 36 ] 0.03766 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2982147614. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05712 [ 24 24 184 184]-0.05712 [ 23 23 182 182]-0.03829 +[ 14 14 28 28]-0.03829 [ 23 15 182 30]-0.02823 [ 15 23 30 182]-0.02823 +[ 24 14 184 28]-0.02823 [ 14 24 28 184]-0.02823 [ 24 15 184 30]-0.02804 +[ 15 24 30 184]-0.02804 [ 20 20 183 183]-0.02671 [ 23 14 182 28]-0.02569 +[ 14 23 28 182]-0.02569 [ 8 8 31 31]-0.02488 [ 18 18 185 185]-0.02488 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6894649176. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.092852380280 -1715.440299824001 DIIS + 1 -1.701765738503 -1715.049213182224 DIIS + 2 -2.039766971484 -1715.387214415204 DIIS + 3 -1.900239155221 -1715.247686598942 DIIS + 4 -1.902496895223 -1715.249944338944 DIIS + 5 -1.921244732838 -1715.268692176558 DIIS + 6 -1.922719153907 -1715.270166597628 DIIS + 7 -1.923386280607 -1715.270833724328 DIIS + 8 -1.925128868313 -1715.272576312034 DIIS + 9 -1.924690909184 -1715.272138352905 DIIS + 10 -1.924596584930 -1715.272044028651 DIIS + 11 -1.924736682227 -1715.272184125948 DIIS + 12 -1.924650286754 -1715.272097730475 DIIS + 13 -1.924694351813 -1715.272141795534 DIIS + 14 -1.924703954759 -1715.272151398480 DIIS + 15 -1.924695055429 -1715.272142499150 DIIS + 16 -1.924698549658 -1715.272145993378 DIIS + 17 -1.924702253325 -1715.272149697045 DIIS + 18 -1.924699339968 -1715.272146783689 DIIS + 19 -1.924700915661 -1715.272148359382 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272148359382 + E(CCSD + T(CCSD)) = -1715.435664164541 + E(CCSD(T)) = -1715.403168799447 + @CHECKOUT-I, Total execution time (CPU/WALL): 300267.07/ 11185.90 seconds. +--executable xvcc finished with status 0 in 11186.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.57987033E-01. + Largest element of DIIS residual : -0.57987033E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.57968212E-01. + Largest element of DIIS residual : 0.63502762E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.65218790E-02. + Largest element of DIIS residual : 0.27426083E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15296379E-02. + Largest element of DIIS residual : -0.17467908E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.68823271E-03. + Largest element of DIIS residual : 0.54556773E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51889279E-03. + Largest element of DIIS residual : -0.43230997E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16931928E-03. + Largest element of DIIS residual : 0.12143670E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10768749E-03. + Largest element of DIIS residual : -0.74541875E-04. + Convergence information after 9 iterations: + Largest element of residual vector : 0.36039351E-04. + Largest element of DIIS residual : -0.39093878E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25234924E-04. + Largest element of DIIS residual : -0.21860737E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16776527E-04. + Largest element of DIIS residual : -0.11819720E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.67819946E-05. + Largest element of DIIS residual : -0.35075486E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.42810197E-05. + Largest element of DIIS residual : -0.37243553E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.21129847E-05. + Largest element of DIIS residual : 0.20529159E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14206048E-05. + Largest element of DIIS residual : -0.13714485E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10086942E-05. + Largest element of DIIS residual : 0.71002205E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9230.34/ 577.52 seconds. +--executable xlambda finished with status 0 in 577.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.32 seconds. +--executable xprepfc2f finished with status 0 in 0.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.347447443720739 0.0000000000D+00 + + + calling reload -9029153982717 -9029153983025 -9029153863083 -9029153768219 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000341 + E(SCF)= -1713.347447443720739 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3422765208 -7111.4848850359 A1 A' (1) + 2 2 -31.9191686629 -868.5647362960 A1 A' (1) + 3 3 -27.4041908466 -745.7059438937 A1 A' (1) + 4 185 -27.3943514457 -745.4382001843 E A'' (2) + 5 4 -27.3943514457 -745.4382001842 E A' (1) + 6 5 -20.6602214028 -562.1932057216 A1 A' (1) + 7 6 -20.6585523910 -562.1477896012 A' (1) + 8 186 -20.6585522578 -562.1477859762 A'' (2) + 9 7 -20.6585522578 -562.1477859762 A' (1) + 10 8 -11.3853568927 -309.8113115519 A1 A' (1) + 11 9 -11.3849881759 -309.8012782596 A' (1) + 12 187 -11.3849864076 -309.8012301418 A'' (2) + 13 10 -11.3849864076 -309.8012301418 A' (1) + 14 11 -4.1207177096 -112.1304294787 A1 A' (1) + 15 12 -2.7093436870 -73.7249898295 A1 A' (1) + 16 188 -2.6985086025 -73.4301521897 E A'' (2) + 17 13 -2.6985086025 -73.4301521897 E A' (1) + 18 14 -1.5052875440 -40.9609564877 A1 A' (1) + 19 15 -1.5043784670 -40.9362192450 E A' (1) + 20 189 -1.5043784670 -40.9362192450 E A'' (2) + 21 16 -1.5036530843 -40.9164805778 A1 A' (1) + 22 17 -0.8404531010 -22.8698915613 A1 A' (1) + 23 190 -0.8059053382 -21.9297991412 E A'' (2) + 24 18 -0.8059053382 -21.9297991412 E A' (1) + 25 19 -0.8010381009 -21.7973548814 A1 A' (1) + 26 20 -0.7073777931 -19.2487283359 A1 A' (1) + 27 21 -0.6621105560 -18.0169441915 E A' (1) + 28 191 -0.6621105560 -18.0169441915 E A'' (2) + 29 192 -0.6465449554 -17.5933826677 E A'' (2) + 30 22 -0.6465449554 -17.5933826677 E A' (1) + 31 23 -0.6406258317 -17.4323151217 A1 A' (1) + 32 193 -0.6368374779 -17.3292287757 A2 A'' (2) + 33 24 -0.6330252964 -17.2254940417 E A' (1) + 34 194 -0.6330252964 -17.2254940417 E A'' (2) + 35 195 -0.6186418275 -16.8340999561 E A'' (2) + 36 25 -0.6186418275 -16.8340999561 E A' (1) + 37 26 -0.6001765426 -16.3316340078 A1 A' (1) + 38 27 -0.4905748859 -13.3492213079 E A' (1) + 39 196 -0.4905748859 -13.3492213079 E A'' (2) + 40 28 -0.3376174805 -9.1870387051 E A' (1) + 41 197 -0.3376174805 -9.1870387051 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0221846372 0.6036746689 A1 A' (1) + 43 30 0.0777925435 2.1168427256 A1 A' (1) + 44 198 0.1017041203 2.7675098117 E A'' (2) + 45 31 0.1017041203 2.7675098118 E A' (1) + 46 199 0.1131532703 3.0790570213 E A'' (2) + 47 32 0.1131532703 3.0790570213 E A' (1) + 48 33 0.1250458750 3.4026712461 A1 A' (1) + 49 200 0.1382826083 3.7628610723 A2 A'' (2) + 50 201 0.1511225756 4.1122543440 E A'' (2) + 51 34 0.1511225756 4.1122543441 E A' (1) + 52 202 0.1964415180 5.3454454611 E A'' (2) + 53 35 0.1964415180 5.3454454612 E A' (1) + 54 36 0.2453520405 6.6763684428 A1 A' (1) + 55 37 0.2819963123 7.6735097712 A1 A' (1) + 56 203 0.3354102258 9.1269762505 E A'' (2) + 57 38 0.3354102260 9.1269762549 E A' (1) + 58 39 0.3535675852 9.6210631186 A1 A' (1) + 59 40 0.3680301037 10.0146082538 A1 A' (1) + 60 41 0.3702214945 10.0742390307 E A' (1) + 61 204 0.3702214945 10.0742390308 E A'' (2) + 62 42 0.4375240069 11.9056334996 A1 A' (1) + 63 205 0.4428221466 12.0498032091 E A'' (2) + 64 43 0.4428221467 12.0498032117 E A' (1) + 65 44 0.4854920501 13.2109103134 E A' (1) + 66 206 0.4854920501 13.2109103140 E A'' (2) + 67 207 0.5186465000 14.1130887593 E A'' (2) + 68 45 0.5186465000 14.1130887595 E A' (1) + 69 46 0.5233196939 14.2402528320 A1 A' (1) + 70 208 0.5283388107 14.3768299441 A2 A'' (2) + 71 47 0.5622500733 15.2996023110 E A' (1) + 72 209 0.5622500733 15.2996023110 E A'' (2) + 73 48 0.5660085554 15.4018758084 A1 A' (1) + 74 210 0.6415314112 17.4569571928 E A'' (2) + 75 49 0.6415314117 17.4569572074 E A' (1) + 76 50 0.6735562980 18.3283986672 A1 A' (1) + 77 211 0.6966047038 18.9555776730 E A'' (2) + 78 51 0.6966047039 18.9555776753 E A' (1) + 79 52 0.7104323709 19.3318476238 A1 A' (1) + 80 53 0.7316311296 19.9086951757 A1 A' (1) + 81 54 0.7636505516 20.7799879436 A1 A' (1) + 82 212 0.7641500237 20.7935792690 E A'' (2) + 83 55 0.7641500237 20.7935792691 E A' (1) + 84 56 0.8178686035 22.2553361412 E A' (1) + 85 213 0.8178686035 22.2553361413 E A'' (2) + 86 214 0.8202170395 22.3192403324 A2 A'' (2) + 87 57 0.8538085477 23.2333117413 A1 A' (1) + 88 58 0.8574114823 23.3313525768 E A' (1) + 89 215 0.8574114823 23.3313525769 E A'' (2) + 90 216 0.8869592023 24.1353869130 E A'' (2) + 91 59 0.8869592023 24.1353869133 E A' (1) + 92 217 0.9011451384 24.5214058602 A2 A'' (2) + 93 60 0.9369115390 25.4946591004 A1 A' (1) + 94 218 0.9502374937 25.8572767631 E A'' (2) + 95 61 0.9502374937 25.8572767635 E A' (1) + 96 219 0.9703790711 26.4053569483 E A'' (2) + 97 62 0.9703790712 26.4053569489 E A' (1) + 98 220 1.0104966610 27.4970120666 E A'' (2) + 99 63 1.0104966612 27.4970120712 E A' (1) + 100 64 1.0300056109 28.0278775822 A1 A' (1) + 101 221 1.0960362072 29.8246614556 E A'' (2) + 102 65 1.0960362076 29.8246614649 E A' (1) + 103 222 1.1233420005 30.5676898660 E A'' (2) + 104 66 1.1233420006 30.5676898680 E A' (1) + 105 67 1.1259785066 30.6394328435 A1 A' (1) + 106 223 1.1591098922 31.5409836804 A2 A'' (2) + 107 224 1.2359771308 33.6326475795 E A'' (2) + 108 68 1.2359771321 33.6326476139 E A' (1) + 109 69 1.2396792001 33.7333860076 A1 A' (1) + 110 70 1.3137311681 35.7484424996 A1 A' (1) + 111 225 1.3785824976 37.5131368910 E A'' (2) + 112 71 1.3785824977 37.5131368928 E A' (1) + 113 72 1.4172785448 38.5661098663 A1 A' (1) + 114 226 1.4614908317 39.7691873575 E A'' (2) + 115 73 1.4614908317 39.7691873576 E A' (1) + 116 74 1.4650176051 39.8651557414 E A' (1) + 117 227 1.4650176052 39.8651557419 E A'' (2) + 118 75 1.5020026183 40.8715691136 A1 A' (1) + 119 76 1.5190525198 41.3355205218 A1 A' (1) + 120 228 1.6477125686 44.8365384366 E A'' (2) + 121 77 1.6477125686 44.8365384373 E A' (1) + 122 78 1.7505422864 47.6346773144 A1 A' (1) + 123 229 1.7748861397 48.2971072374 A2 A'' (2) + 124 79 1.7905567602 48.7235265022 E A' (1) + 125 230 1.7905567602 48.7235265022 E A'' (2) + 126 231 1.8452400102 50.2115333814 E A'' (2) + 127 80 1.8452400102 50.2115333815 E A' (1) + 128 232 1.8765520746 51.0635779711 E A'' (2) + 129 81 1.8765520746 51.0635779713 E A' (1) + 130 82 1.9097616587 51.9672566978 A1 A' (1) + 131 233 1.9189254579 52.2166163504 E A'' (2) + 132 83 1.9189254579 52.2166163510 E A' (1) + 133 234 2.1772436406 59.2458114607 A2 A'' (2) + 134 235 2.1787153985 59.2858600280 E A'' (2) + 135 84 2.1787153986 59.2858600302 E A' (1) + 136 85 2.2370725008 60.8738375130 A1 A' (1) + 137 236 2.2439628980 61.0613347517 E A'' (2) + 138 86 2.2439628980 61.0613347522 E A' (1) + 139 87 2.2673128435 61.6967190735 A1 A' (1) + 140 88 2.3031443125 62.6717429137 E A' (1) + 141 237 2.3031443125 62.6717429138 E A'' (2) + 142 89 2.3328988565 63.4814052177 A1 A' (1) + 143 90 2.3532643127 64.0355774551 E A' (1) + 144 238 2.3532643127 64.0355774554 E A'' (2) + 145 239 2.3911725885 65.0671140807 A2 A'' (2) + 146 91 2.4234885322 65.9464756139 A1 A' (1) + 147 240 2.4344542804 66.2448687936 E A'' (2) + 148 92 2.4344542805 66.2448687953 E A' (1) + 149 241 2.4596882051 66.9315187939 E A'' (2) + 150 93 2.4596882051 66.9315187939 E A' (1) + 151 94 2.4691830982 67.1898879696 A1 A' (1) + 152 95 2.5053240431 68.1733330783 E A' (1) + 153 242 2.5053240431 68.1733330790 E A'' (2) + 154 96 2.5324004890 68.9101206286 A1 A' (1) + 155 243 2.5700450852 69.9344821678 E A'' (2) + 156 97 2.5700450853 69.9344821715 E A' (1) + 157 244 2.7170580153 73.9349073740 E A'' (2) + 158 98 2.7170580153 73.9349073742 E A' (1) + 159 99 2.7394078330 74.5430768314 A1 A' (1) + 160 245 2.7566974611 75.0135515321 A2 A'' (2) + 161 246 2.7584111248 75.0601826909 E A'' (2) + 162 100 2.7584111249 75.0601826938 E A' (1) + 163 101 2.8147200379 76.5924261149 A1 A' (1) + 164 247 2.8511968813 77.5850114851 A2 A'' (2) + 165 248 2.8973433462 78.8407206342 E A'' (2) + 166 102 2.8973433462 78.8407206342 E A' (1) + 167 249 2.9257974394 79.6149958747 A2 A'' (2) + 168 250 2.9289290411 79.7002110895 E A'' (2) + 169 103 2.9289290412 79.7002110905 E A' (1) + 170 104 2.9328411978 79.8066662853 A1 A' (1) + 171 105 2.9521447707 80.3319432073 A1 A' (1) + 172 106 2.9757192404 80.9734371403 E A' (1) + 173 251 2.9757192404 80.9734371410 E A'' (2) + 174 107 3.0804510350 83.8233341574 A1 A' (1) + 175 108 3.0897875362 84.0773932728 E A' (1) + 176 252 3.0897875362 84.0773932728 E A'' (2) + 177 253 3.1094620509 84.6127640357 A2 A'' (2) + 178 254 3.1595261392 85.9750771353 E A'' (2) + 179 109 3.1595261392 85.9750771355 E A' (1) + 180 255 3.2041076628 87.1882020675 E A'' (2) + 181 110 3.2041076628 87.1882020684 E A' (1) + 182 111 3.2212512190 87.6547019481 A1 A' (1) + 183 256 3.2496265423 88.4268337484 A2 A'' (2) + 184 112 3.2589588655 88.6807791745 A1 A' (1) + 185 257 3.2828625197 89.3312306727 E A'' (2) + 186 113 3.2828625197 89.3312306732 E A' (1) + 187 258 3.3376585363 90.8223060907 E A'' (2) + 188 114 3.3376585363 90.8223060907 E A' (1) + 189 259 3.3722135830 91.7625967137 E A'' (2) + 190 115 3.3722135832 91.7625967188 E A' (1) + 191 260 3.3810602353 92.0033263606 E A'' (2) + 192 116 3.3810602353 92.0033263612 E A' (1) + 193 117 3.3835819146 92.0719447439 A1 A' (1) + 194 261 3.4414526135 93.6466865183 A2 A'' (2) + 195 262 3.4517654056 93.9273118584 E A'' (2) + 196 118 3.4517654056 93.9273118587 E A' (1) + 197 119 3.4818561019 94.7461213311 A1 A' (1) + 198 263 3.5494481688 96.5853949807 E A'' (2) + 199 120 3.5494481689 96.5853949815 E A' (1) + 200 121 3.6324146819 98.8430285776 A1 A' (1) + 201 264 3.7230524234 101.3094069127 E A'' (2) + 202 122 3.7230524246 101.3094069449 E A' (1) + 203 123 3.8216380349 103.9920577838 A1 A' (1) + 204 265 3.8398890168 104.4886922489 E A'' (2) + 205 124 3.8398890169 104.4886922522 E A' (1) + 206 125 3.8490548944 104.7381084601 A1 A' (1) + 207 266 3.9393118348 107.1941246696 E A'' (2) + 208 126 3.9393118348 107.1941246696 E A' (1) + 209 267 3.9422043961 107.2728352630 E A'' (2) + 210 127 3.9422043961 107.2728352633 E A' (1) + 211 268 4.0194237535 109.3740808043 A2 A'' (2) + 212 128 4.0419199309 109.9862329128 A1 A' (1) + 213 129 4.0962795980 111.4654346559 E A' (1) + 214 269 4.0962795980 111.4654346561 E A'' (2) + 215 130 4.1285058891 112.3423566174 A1 A' (1) + 216 270 4.6143311524 125.5623341218 E A'' (2) + 217 131 4.6143311524 125.5623341225 E A' (1) + 218 271 4.6248587264 125.8488039742 E A'' (2) + 219 132 4.6248587264 125.8488039744 E A' (1) + 220 133 4.6252996832 125.8608030194 A1 A' (1) + 221 272 4.6568743801 126.7199942025 E A'' (2) + 222 134 4.6568743801 126.7199942033 E A' (1) + 223 273 4.6789899051 127.3217882315 A2 A'' (2) + 224 135 4.7554129367 129.4013646463 A1 A' (1) + 225 136 4.8622529079 132.3086280646 A1 A' (1) + 226 274 4.9234969375 133.9751628339 E A'' (2) + 227 137 4.9234969378 133.9751628432 E A' (1) + 228 138 4.9905132505 135.7987694220 E A' (1) + 229 275 4.9905132505 135.7987694221 E A'' (2) + 230 139 5.0260893430 136.7668441156 A1 A' (1) + 231 140 5.2302937103 142.3235274449 A1 A' (1) + 232 276 5.4703561535 148.8559586265 E A'' (2) + 233 141 5.4703561535 148.8559586277 E A' (1) + 234 277 5.5230349315 150.2894210516 A2 A'' (2) + 235 142 5.5246380640 150.3330445070 A1 A' (1) + 236 278 5.5250458258 150.3441402688 A2 A'' (2) + 237 143 5.5250863252 150.3452423138 E A' (1) + 238 279 5.5250863252 150.3452423138 E A'' (2) + 239 144 5.5259062240 150.3675528929 A1 A' (1) + 240 145 5.5260893145 150.3725350407 E A' (1) + 241 280 5.5260893145 150.3725350407 E A'' (2) + 242 281 5.8574977081 159.3906159005 E A'' (2) + 243 146 5.8574977081 159.3906159006 E A' (1) + 244 282 5.9008863953 160.5712821019 A2 A'' (2) + 245 147 5.9183867528 161.0474910410 A1 A' (1) + 246 283 5.9210352439 161.1195601463 E A'' (2) + 247 148 5.9210352439 161.1195601463 E A' (1) + 248 284 5.9352938825 161.5075574278 E A'' (2) + 249 149 5.9352938825 161.5075574278 E A' (1) + 250 285 6.0862035830 165.6140191485 E A'' (2) + 251 150 6.0862035831 165.6140191494 E A' (1) + 252 151 6.0863553881 165.6181499750 A1 A' (1) + 253 286 6.7512676140 183.7113314807 E A'' (2) + 254 152 6.7512676140 183.7113314808 E A' (1) + 255 287 6.7521249935 183.7346619627 A2 A'' (2) + 256 153 6.7597372683 183.9418024900 E A' (1) + 257 288 6.7597372683 183.9418024900 E A'' (2) + 258 154 6.7631370826 184.0343161411 A1 A' (1) + 259 289 6.7701653595 184.2255652786 E A'' (2) + 260 155 6.7701653595 184.2255652787 E A' (1) + 261 290 6.7724195532 184.2869050086 E A'' (2) + 262 156 6.7724195532 184.2869050088 E A' (1) + 263 157 6.7834138932 184.5860762087 A1 A' (1) + 264 291 6.8137679428 185.4120518888 A2 A'' (2) + 265 292 6.8294862991 185.8397701096 E A'' (2) + 266 158 6.8294862991 185.8397701096 E A' (1) + 267 159 6.8778548488 187.1559452593 E A' (1) + 268 293 6.8778548488 187.1559452593 E A'' (2) + 269 160 6.9499435870 189.1175795540 A1 A' (1) + 270 161 6.9725166289 189.7318232515 A1 A' (1) + 271 294 7.0066518857 190.6606908109 E A'' (2) + 272 162 7.0066518857 190.6606908114 E A' (1) + 273 163 7.2656009442 197.7070529247 E A' (1) + 274 295 7.2656009442 197.7070529248 E A'' (2) + 275 164 7.2735703364 197.9239111097 A1 A' (1) + 276 296 7.2847802891 198.2289494319 E A'' (2) + 277 165 7.2847802891 198.2289494319 E A' (1) + 278 297 7.2936986639 198.4716307484 A2 A'' (2) + 279 298 7.2987603326 198.6093657552 E A'' (2) + 280 166 7.2987603326 198.6093657555 E A' (1) + 281 299 7.4928568771 203.8910012452 E A'' (2) + 282 167 7.4928568771 203.8910012454 E A' (1) + 283 168 7.4930760770 203.8969659754 A1 A' (1) + 284 169 7.5116580472 204.4026070911 A1 A' (1) + 285 170 7.9304534418 215.7986091414 A1 A' (1) + 286 300 7.9671204521 216.7963692167 E A'' (2) + 287 171 7.9671204522 216.7963692198 E A' (1) + 288 172 8.1438386506 221.6051158687 A1 A' (1) + 289 301 8.9707072944 244.1053555581 A2 A'' (2) + 290 173 9.0263998325 245.6208265648 A1 A' (1) + 291 302 9.0390696464 245.9655897268 E A'' (2) + 292 174 9.0390696464 245.9655897268 E A' (1) + 293 303 9.0749539185 246.9420504135 E A'' (2) + 294 175 9.0749539185 246.9420504135 E A' (1) + 295 176 9.1428357998 248.7892103125 A1 A' (1) + 296 304 9.2154800889 250.7659619130 E A'' (2) + 297 177 9.2154800889 250.7659619141 E A' (1) + 298 305 9.6059858394 261.3921636104 E A'' (2) + 299 178 9.6059858394 261.3921636104 E A' (1) + 300 306 9.8271094319 267.4092424640 A2 A'' (2) + 301 307 9.9328678697 270.2870758637 E A'' (2) + 302 179 9.9328678697 270.2870758648 E A' (1) + 303 180 10.0528428052 273.5517598332 A1 A' (1) + 304 181 10.2014782429 277.5963357132 A1 A' (1) + 305 182 14.5737125697 396.5708802967 E A' (1) + 306 308 14.5737125697 396.5708802967 E A'' (2) + 307 183 14.6174999471 397.7623954108 A1 A' (1) + 308 184 14.8177843833 403.2124119938 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 24.03/ 8.75 seconds. +--executable xvscf finished with status 0 in 8.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150299923 AO integrals were read. + 174856018 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112811291 AO integrals were read. + 131889649 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218966304 AO integrals were read. + 260250966 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3422765 1 155 5.5246381 1 + 2 -31.9191687 1 156 5.5250863 1 + 3 -27.4041908 1 157 5.5259062 1 + 4 -27.3943514 1 158 5.5260893 1 + 5 -20.6602214 1 159 5.8574977 1 + 6 -20.6585524 1 160 5.9183868 1 + 7 -20.6585523 1 161 5.9210352 1 + 8 -11.3853569 1 162 5.9352939 1 + 9 -11.3849882 1 163 6.0862036 1 + 10 -11.3849864 1 164 6.0863554 1 + 11 -4.1207177 1 165 6.7512676 1 + 12 -2.7093437 1 166 6.7597373 1 + 13 -2.6985086 1 167 6.7631371 1 + 14 -1.5052875 1 168 6.7701654 1 + 15 -1.5043785 1 169 6.7724196 1 + 16 -1.5036531 1 170 6.7834139 1 + 17 -0.8404531 1 171 6.8294863 1 + 18 -0.8059053 1 172 6.8778548 1 + 19 -0.8010381 1 173 6.9499436 1 + 20 -0.7073778 1 174 6.9725166 1 + 21 -0.6621106 1 175 7.0066519 1 + 22 -0.6465450 1 176 7.2656009 1 + 23 -0.6406258 1 177 7.2735703 1 + 24 -0.6330253 1 178 7.2847803 1 + 25 -0.6186418 1 179 7.2987603 1 + 26 -0.6001765 1 180 7.4928569 1 + 27 -0.4905749 1 181 7.4930761 1 + 28 -0.3376175 1 182 7.5116580 1 + 29 -27.3943514 2 183 7.9304534 1 + 30 -20.6585523 2 184 7.9671205 1 + 31 -11.3849864 2 185 8.1438387 1 + 32 -2.6985086 2 186 9.0263998 1 + 33 -1.5043785 2 187 9.0390696 1 + 34 -0.8059053 2 188 9.0749539 1 + 35 -0.6621106 2 189 9.1428358 1 + 36 -0.6465450 2 190 9.2154801 1 + 37 -0.6368375 2 191 9.6059858 1 + 38 -0.6330253 2 192 9.9328679 1 + 39 -0.6186418 2 193 10.0528428 1 + 40 -0.4905749 2 194 10.2014782 1 + 41 -0.3376175 2 195 14.5737126 1 + 42 0.0221846 1 196 14.6174999 1 + 43 0.0777925 1 197 14.8177844 1 + 44 0.1017041 1 198 0.1017041 2 + 45 0.1131533 1 199 0.1131533 2 + 46 0.1250459 1 200 0.1382826 2 + 47 0.1511226 1 201 0.1511226 2 + 48 0.1964415 1 202 0.1964415 2 + 49 0.2453520 1 203 0.3354102 2 + 50 0.2819963 1 204 0.3702215 2 + 51 0.3354102 1 205 0.4428221 2 + 52 0.3535676 1 206 0.4854921 2 + 53 0.3680301 1 207 0.5186465 2 + 54 0.3702215 1 208 0.5283388 2 + 55 0.4375240 1 209 0.5622501 2 + 56 0.4428221 1 210 0.6415314 2 + 57 0.4854921 1 211 0.6966047 2 + 58 0.5186465 1 212 0.7641500 2 + 59 0.5233197 1 213 0.8178686 2 + 60 0.5622501 1 214 0.8202170 2 + 61 0.5660086 1 215 0.8574115 2 + 62 0.6415314 1 216 0.8869592 2 + 63 0.6735563 1 217 0.9011451 2 + 64 0.6966047 1 218 0.9502375 2 + 65 0.7104324 1 219 0.9703791 2 + 66 0.7316311 1 220 1.0104967 2 + 67 0.7636506 1 221 1.0960362 2 + 68 0.7641500 1 222 1.1233420 2 + 69 0.8178686 1 223 1.1591099 2 + 70 0.8538085 1 224 1.2359771 2 + 71 0.8574115 1 225 1.3785825 2 + 72 0.8869592 1 226 1.4614908 2 + 73 0.9369115 1 227 1.4650176 2 + 74 0.9502375 1 228 1.6477126 2 + 75 0.9703791 1 229 1.7748861 2 + 76 1.0104967 1 230 1.7905568 2 + 77 1.0300056 1 231 1.8452400 2 + 78 1.0960362 1 232 1.8765521 2 + 79 1.1233420 1 233 1.9189255 2 + 80 1.1259785 1 234 2.1772436 2 + 81 1.2359771 1 235 2.1787154 2 + 82 1.2396792 1 236 2.2439629 2 + 83 1.3137312 1 237 2.3031443 2 + 84 1.3785825 1 238 2.3532643 2 + 85 1.4172785 1 239 2.3911726 2 + 86 1.4614908 1 240 2.4344543 2 + 87 1.4650176 1 241 2.4596882 2 + 88 1.5020026 1 242 2.5053240 2 + 89 1.5190525 1 243 2.5700451 2 + 90 1.6477126 1 244 2.7170580 2 + 91 1.7505423 1 245 2.7566975 2 + 92 1.7905568 1 246 2.7584111 2 + 93 1.8452400 1 247 2.8511969 2 + 94 1.8765521 1 248 2.8973433 2 + 95 1.9097617 1 249 2.9257974 2 + 96 1.9189255 1 250 2.9289290 2 + 97 2.1787154 1 251 2.9757192 2 + 98 2.2370725 1 252 3.0897875 2 + 99 2.2439629 1 253 3.1094621 2 + 100 2.2673128 1 254 3.1595261 2 + 101 2.3031443 1 255 3.2041077 2 + 102 2.3328989 1 256 3.2496265 2 + 103 2.3532643 1 257 3.2828625 2 + 104 2.4234885 1 258 3.3376585 2 + 105 2.4344543 1 259 3.3722136 2 + 106 2.4596882 1 260 3.3810602 2 + 107 2.4691831 1 261 3.4414526 2 + 108 2.5053240 1 262 3.4517654 2 + 109 2.5324005 1 263 3.5494482 2 + 110 2.5700451 1 264 3.7230524 2 + 111 2.7170580 1 265 3.8398890 2 + 112 2.7394078 1 266 3.9393118 2 + 113 2.7584111 1 267 3.9422044 2 + 114 2.8147200 1 268 4.0194238 2 + 115 2.8973433 1 269 4.0962796 2 + 116 2.9289290 1 270 4.6143312 2 + 117 2.9328412 1 271 4.6248587 2 + 118 2.9521448 1 272 4.6568744 2 + 119 2.9757192 1 273 4.6789899 2 + 120 3.0804510 1 274 4.9234969 2 + 121 3.0897875 1 275 4.9905133 2 + 122 3.1595261 1 276 5.4703562 2 + 123 3.2041077 1 277 5.5230349 2 + 124 3.2212512 1 278 5.5250458 2 + 125 3.2589589 1 279 5.5250863 2 + 126 3.2828625 1 280 5.5260893 2 + 127 3.3376585 1 281 5.8574977 2 + 128 3.3722136 1 282 5.9008864 2 + 129 3.3810602 1 283 5.9210352 2 + 130 3.3835819 1 284 5.9352939 2 + 131 3.4517654 1 285 6.0862036 2 + 132 3.4818561 1 286 6.7512676 2 + 133 3.5494482 1 287 6.7521250 2 + 134 3.6324147 1 288 6.7597373 2 + 135 3.7230524 1 289 6.7701654 2 + 136 3.8216380 1 290 6.7724196 2 + 137 3.8398890 1 291 6.8137679 2 + 138 3.8490549 1 292 6.8294863 2 + 139 3.9393118 1 293 6.8778548 2 + 140 3.9422044 1 294 7.0066519 2 + 141 4.0419199 1 295 7.2656009 2 + 142 4.0962796 1 296 7.2847803 2 + 143 4.1285059 1 297 7.2936987 2 + 144 4.6143312 1 298 7.2987603 2 + 145 4.6248587 1 299 7.4928569 2 + 146 4.6252997 1 300 7.9671205 2 + 147 4.6568744 1 301 8.9707073 2 + 148 4.7554129 1 302 9.0390696 2 + 149 4.8622529 1 303 9.0749539 2 + 150 4.9234969 1 304 9.2154801 2 + 151 4.9905133 1 305 9.6059858 2 + 152 5.0260893 1 306 9.8271094 2 + 153 5.2302937 1 307 9.9328679 2 + 154 5.4703562 1 308 14.5737126 2 +------------------------------------------------------------------------ + -261.34227652078323 -31.919168662920494 -27.404190846602056 -27.394351445734841 -20.660221402840232 -20.658552391026198 -20.658552257809294 -11.385356892655016 -11.384988175926194 -11.384986407630194 -4.1207177095837171 -2.7093436870061707 -2.6985086024583600 -1.5052875440240916 -1.5043784670262428 -1.5036530843109333 -0.84045310100964010 -0.80590533817536203 -0.80103810089335536 -0.70737779307140614 -0.66211055596367996 -0.64654495543666457 -0.64062583167646470 -0.63302529638107985 -0.61864182752728303 -0.60017654258008224 -0.49057488594587734 -0.33761748052511287 -27.394351445735573 -20.658552257809461 -11.384986407630334 -2.6985086024588600 -1.5043784670262177 -0.80590533817580745 -0.66211055596367707 -0.64654495543668578 -0.63683747794000722 -0.63302529638088123 -0.61864182752738972 -0.49057488594465476 -0.33761748052509988 2.2184637217544469E-002 7.7792543455817709E-002 0.10170412033458381 0.11315327030801645 0.12504587495754405 0.15112257556374248 0.19644151797280796 0.24535204052736995 0.28199631229347366 0.33541022595962677 0.35356758519767573 0.36803010367284644 0.37022149453518249 0.43752400694074595 0.44282214669361308 0.48549205011583041 0.51864649995956169 0.52331969391847355 0.56225007329120658 0.56600855538841843 0.64153141171877193 0.67355629803254113 0.69660470387026918 0.71043237088181654 0.73163112962979648 0.76365055161496243 0.76415002366624019 0.81786860352029034 0.85380854768616987 0.85741148231397135 0.88695920227595748 0.93691153902971147 0.95023749374878608 0.97037907116946442 1.0104966611572568 1.0300056108947291 1.0960362075858276 1.1233420006120034 1.1259785066094938 1.2359771320537400 1.2396792001238250 1.3137311680954777 1.3785824976750571 1.4172785447675644 1.4614908317237103 1.4650176051465402 1.5020026182719568 1.5190525198275877 1.6477125686049556 1.7505422864472124 1.7905567602333339 1.8452400101615325 1.8765520745748483 1.9097616587091206 1.9189254579018749 2.1787153985791852 2.2370725008047883 2.2439628979753197 2.2673128435465988 2.3031443125264390 2.3328988565029940 2.3532643127236272 2.4234885321537178 2.4344542804578255 2.4596882051165374 2.4691830981886445 2.5053240431107509 2.5324004890017870 2.5700450853025103 2.7170580152954886 2.7394078329525975 2.7584111248748835 2.8147200378971191 2.8973433461760623 2.9289290411628315 2.9328411978232785 2.9521447706806860 2.9757192403635164 3.0804510349658081 3.0897875362277309 3.1595261391784129 3.2041076628388399 3.2212512190072129 3.2589588655214832 3.2828625197044321 3.3376585363437159 3.3722135831876789 3.3810602352980852 3.3835819146163151 3.4517654056021039 3.4818561018527174 3.5494481688692829 3.6324146819235978 3.7230524246297589 3.8216380349045758 3.8398890168950661 3.8490548944347678 3.9393118348260914 3.9422043960953013 4.0419199309345197 4.0962795980430720 4.1285058890983368 4.6143311523992327 4.6248587263808165 4.6252996831964026 4.6568743801276824 4.7554129367153877 4.8622529078978189 4.9234969378002544 4.9905132504953125 5.0260893430214839 5.2302937102735658 5.4703561535088712 5.5246380640460879 5.5250863252243514 5.5259062239713925 5.5260893145421717 5.8574977081307562 5.9183867528400569 5.9210352438851315 5.9352938824790868 6.0862035830721197 6.0863553881277479 6.7512676140070900 6.7597372682635912 6.7631370825907045 6.7701653594976294 6.7724195532360536 6.7834138931991781 6.8294862990902132 6.8778548487636160 6.9499435869919060 6.9725166288852956 7.0066518856739952 7.2656009442264224 7.2735703363639530 7.2847802891174487 7.2987603326167028 7.4928568771485082 7.4930760769555507 7.5116580471654206 7.9304534418283206 7.9671204522386736 8.1438386505808893 9.0263998325341301 9.0390696463763476 9.0749539184939980 9.1428357998333034 9.2154800889007209 9.6059858393837221 9.9328678697306465 10.052842805234050 10.201478242857370 14.573712569742810 14.617499947128167 14.817784383347439 0.10170412033188750 0.11315327030768674 0.13828260831215103 0.15112257556125527 0.19644151796715179 0.33541022579842339 0.37022149453727909 0.44282214659778357 0.48549205013856661 0.51864649995510215 0.52833881073975986 0.56225007329168775 0.64153141118186419 0.69660470378899708 0.76415002366068940 0.81786860352449564 0.82021703947478397 0.85741148231582398 0.88695920226531777 0.90114513840462684 0.95023749373509825 0.97037907114745714 1.0104966609899144 1.0960362072449363 1.1233420005404073 1.1591098922385914 1.2359771307862029 1.3785824976100842 1.4614908317178947 1.4650176051657762 1.6477125685794543 1.7748861396523061 1.7905567602339905 1.8452400101587589 1.8765520745666302 1.9189254578787474 2.1772436406407043 2.1787153984980030 2.2439628979578150 2.3031443125297355 2.3532643127368953 2.3911725884810844 2.4344542803935258 2.4596882051156719 2.5053240431373895 2.5700450851676853 2.7170580152867445 2.7566974611111155 2.7584111247695176 2.8511968812705577 2.8973433461729314 2.9257974394151605 2.9289290411273585 2.9757192403898425 3.0897875362279361 3.1094620509352429 3.1595261391711338 3.2041076628061558 3.2496265422639681 3.2828625196867369 3.3376585363427358 3.3722135830010114 3.3810602352769568 3.4414526134786287 3.4517654055925413 3.5494481688401773 3.7230524234478199 3.8398890167737880 3.9393118348257352 3.9422043960828672 4.0194237535271995 4.0962795980491560 4.6143311523727846 4.6248587263729650 4.6568743800986718 4.6789899050667394 4.9234969374589985 4.9905132504978686 5.4703561534659535 5.5230349314634628 5.5250458258148036 5.5250863252244908 5.5260893145430234 5.8574977081297259 5.9008863952817245 5.9210352438847487 5.9352938824773904 6.0862035830376424 6.7512676140067525 6.7521249934935526 6.7597372682636454 6.7701653594951638 6.7724195532303675 6.8137679427509656 6.8294862990894316 6.8778548487637350 7.0066518856539020 7.2656009442270841 7.2847802891166955 7.2936986639354915 7.2987603326027219 7.4928568771420263 7.9671204521213799 8.9707072944372843 9.0390696463742906 9.0749539184934527 9.2154800888599251 9.6059858393815105 9.8271094318576395 9.9328678696896837 14.573712569743160 + @CHECKOUT-I, Total execution time (CPU/WALL): 2405.64/ 717.05 seconds. +--executable xvtran finished with status 0 in 717.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320355286 + PPPH 196189129 + PPHH 30054303 + PHPH 15470468 + PHHH 4739644 + HHHH 187803 + + TOTAL 566996633 + @CHECKOUT-I, Total execution time (CPU/WALL): 79.82/ 74.33 seconds. +--executable xintprc finished with status 0 in 74.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.32/ 13.44 seconds. +--executable xfillfc finished with status 0 in 13.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00124 2.00124 2.00079 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98046 1.98033 1.98033 1.98018 1.96121 1.96114 1.96114 + 1.95982 1.94983 1.93888 1.93888 1.93814 1.93814 1.93606 1.93484 + 1.93484 1.93126 1.92990 1.92990 1.91371 1.90375 1.90375 1.87462 + 1.87462 0.12036 0.12036 0.10236 0.10236 0.08549 0.07812 0.06821 + 0.06638 0.06638 0.02757 0.02615 0.02615 0.02399 0.02343 0.02343 + 0.02095 0.01785 0.01785 0.01311 0.01284 0.01284 0.01244 0.01224 + 0.01037 0.01013 0.01013 0.00926 0.00923 0.00923 0.00904 0.00904 + 0.00869 0.00869 0.00865 0.00865 0.00847 0.00800 0.00799 0.00793 + 0.00793 0.00741 0.00709 0.00706 0.00706 0.00696 0.00696 0.00658 + 0.00658 0.00593 0.00593 0.00542 0.00542 0.00535 0.00501 0.00447 + 0.00447 0.00421 0.00387 0.00387 0.00335 0.00335 0.00331 0.00307 + 0.00307 0.00305 0.00293 0.00274 0.00274 0.00253 0.00243 0.00243 + 0.00226 0.00225 0.00225 0.00211 0.00211 0.00183 0.00173 0.00159 + 0.00159 0.00156 0.00156 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00116 0.00115 0.00108 0.00108 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00077 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00071 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00041 0.00041 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00017 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2489.43/ 407.81 seconds. +--executable xdens finished with status 0 in 408.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 157.43/ 145.31 seconds. +--executable xanti finished with status 0 in 145.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2383.58/ 79.97 seconds. +--executable xbcktrn finished with status 0 in 80.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.4082551560 + FE#1 y -0.0000000000 + C #2 x 1.2139685122 + C #2 y 0.0000000000 + C #3 x 0.2014446651 + C #3 y 1.3431793430 + C #3 z -2.3264548658 + C #4 x 0.1007223326 + C #4 y -1.3431793431 + O #5 x -1.5966549011 + O #5 y -0.0000000000 + O #6 x -0.2184905099 + O #6 y -1.6184660330 + O #6 z 2.8032653995 + O #7 x -0.1092452550 + O #7 y 1.6184660331 + + + FE#1 0.4082551560 -0.0000000000 0.0000000000 + C #2 1.2139685122 0.0000000000 0.0000000000 + C #3 1 0.1007223326 0.6715896715 -1.1632274329 + C #3 2 0.1007223326 0.6715896715 1.1632274329 + C #4 0.1007223326 -1.3431793431 0.0000000000 + O #5 -1.5966549011 -0.0000000000 0.0000000000 + O #6 1 -0.1092452550 -0.8092330165 1.4016326997 + O #6 2 -0.1092452550 -0.8092330165 -1.4016326997 + O #7 -0.1092452550 1.6184660331 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -47.9687990418 + FE#1 y 0.0000000005 + C #2 x 9.6602426429 + C #2 y 0.0000000005 + C #3 x -11.8719577994 + C #3 y 6.9578379573 + C #3 z -12.0513288465 + C #4 x -5.9359789000 + C #4 y -6.9578379552 + O #5 x 56.3183162164 + O #5 y 0.0000000000 + O #6 x -0.1345487454 + O #6 y 53.4797929317 + O #6 z -92.6297185367 + O #7 x -0.0672743727 + O #7 y -53.4797929348 + + + FE#1 -47.9687990418 0.0000000005 0.0000000000 + C #2 9.6602426429 0.0000000005 0.0000000000 + C #3 1 -5.9359788997 3.4789189787 -6.0256644232 + C #3 2 -5.9359788997 3.4789189787 6.0256644232 + C #4 -5.9359789000 -6.9578379552 0.0000000000 + O #5 56.3183162164 0.0000000000 0.0000000000 + O #6 1 -0.0672743727 26.7398964659 -46.3148592683 + O #6 2 -0.0672743727 26.7398964659 46.3148592683 + O #7 -0.0672743727 -53.4797929348 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2422004827 + FE#1 y 0.0000000000 + C #2 x 0.4785777690 + C #2 y -0.0000000000 + C #3 x 0.0961256768 + C #3 y 0.5041059342 + C #3 z -0.8731370907 + C #4 x 0.0480628384 + C #4 y -0.5041059343 + O #5 x -0.7155819135 + O #5 y -0.0000000000 + O #6 x -0.0995899023 + O #6 y -0.7137525188 + O #6 z 1.2362556266 + O #7 x -0.0497949511 + O #7 y 0.7137525189 + + + FE#1 0.2422004827 0.0000000000 0.0000000000 + C #2 0.4785777690 -0.0000000000 0.0000000000 + C #3 1 0.0480628384 0.2520529671 -0.4365685454 + C #3 2 0.0480628384 0.2520529671 0.4365685454 + C #4 0.0480628384 -0.5041059343 0.0000000000 + O #5 -0.7155819135 -0.0000000000 0.0000000000 + O #6 1 -0.0497949511 -0.3568762594 0.6181278133 + O #6 2 -0.0497949511 -0.3568762594 -0.6181278133 + O #7 -0.0497949511 0.7137525189 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.09370639 -5.32167175 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.77 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 26.0015791035 + FE#1 y -0.0000000005 + C #2 x -2.2228909725 + C #2 y -0.0000000005 + C #3 x 5.8343178481 + C #3 y -1.3809887129 + C #3 z 2.3919426092 + C #4 x 2.9171589243 + C #4 y 1.3809887109 + O #5 x -31.9428403774 + O #5 y -0.0000000000 + O #6 x -0.3915496840 + O #6 y -30.1479503589 + O #6 z 52.2177817664 + O #7 x -0.1957748420 + O #7 y 30.1479503618 + + + FE#1 26.0015791035 -0.0000000005 0.0000000000 + C #2 -2.2228909725 -0.0000000005 0.0000000000 + C #3 1 2.9171589240 -0.6904943564 1.1959713046 + C #3 2 2.9171589240 -0.6904943564 -1.1959713046 + C #4 2.9171589243 1.3809887109 0.0000000000 + O #5 -31.9428403774 -0.0000000000 0.0000000000 + O #6 1 -0.1957748420 -15.0739751795 26.1088908832 + O #6 2 -0.1957748420 -15.0739751795 -26.1088908832 + O #7 -0.1957748420 30.1479503618 0.0000000000 + + + Evaluation of 2e integral derivatives required 3729.43 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0014137733 + FE#1 y -0.0000000000 + C #2 x -0.0032569418 + C #2 y 0.0000000000 + C #3 x -0.0001498258 + C #3 y 0.0001472164 + C #3 z -0.0002549862 + C #4 x -0.0000749129 + C #4 y -0.0001472164 + O #5 x 0.0038803820 + O #5 y -0.0000000000 + O #6 x 0.0006767145 + O #6 y 0.0010214430 + O #6 z -0.0017691912 + O #7 x 0.0003383573 + O #7 y -0.0010214430 + + + FE#1 -0.0014137733 -0.0000000000 0.0000000000 + C #2 -0.0032569418 0.0000000000 0.0000000000 + C #3 1 -0.0000749129 0.0000736082 -0.0001274931 + C #3 2 -0.0000749129 0.0000736082 0.0001274931 + C #4 -0.0000749129 -0.0001472164 0.0000000000 + O #5 0.0038803820 -0.0000000000 0.0000000000 + O #6 1 0.0003383573 0.0005107215 -0.0008845956 + O #6 2 0.0003383573 0.0005107215 0.0008845956 + O #7 0.0003383573 -0.0010214430 0.0000000000 + + + Molecular gradient norm 0.580E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.53973212 -1.37186245 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3734.16/ 512.27 seconds. +--executable xvdint finished with status 0 in 512.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.001413773342791 -0.000000000000490 0.000000000000000 + -0.003256941825131 0.000000000000170 0.000000000000000 + -0.000074912892860 0.000073608190046 -0.000127493124712 + -0.000074912892860 0.000073608190046 0.000127493124712 + -0.000074912892868 -0.000147216379772 0.000000000000000 + 0.003880382030981 -0.000000000000128 0.000000000000000 + 0.000338357271705 0.000510721497623 -0.000884595582189 + 0.000338357271705 0.000510721497623 0.000884595582189 + 0.000338357271774 -0.001021442995181 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .63974E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.301995523014873 -0.003256941825093 + [rFeCE] 3.473784079866078 0.000147844606841 + [aCAxC] 1.579252793782826 0.000191923006248 + [rFeCE] 3.473784079866078 0.000147844606841 + [aCAxC] 1.579252793782826 0.000191923006248 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.473784079866078 0.000147844606841 + [aCAxC] 1.579252793782826 0.000191923006248 + [dnC ] -2.094395102393196 0.000000000001196 + [rFeOA] 5.483284725890742 0.003880382031019 + [aCAxC] 1.579252793782826 0.000191923006248 + [d0 ] 0.000000000000000 -0.000000000000159 + [rFeOE] 5.642484136494243 0.001028419336151 + [aCAxO] 1.549491345853014 -0.001785960810123 + [d0 ] 0.000000000000000 -0.000000000000159 + [rFeOE] 5.642484136494243 0.001028419336151 + [aCAxO] 1.549491345853014 -0.001785960810123 + [d0 ] 0.000000000000000 -0.000000000000159 + [rFeOE] 5.642484136494243 0.001028419336151 + [aCAxO] 1.549491345853014 -0.001785960810123 + [d0 ] -0.000000000000000 -0.000000000000159 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.213285 -0.095452 0.136747 -0.478530 -0.251446 + rFeCE -0.095452 1.438753 -0.226651 -0.278233 -0.883914 + aCAxC 0.136747 -0.226651 0.925120 -0.191327 0.110228 + rFeOA -0.478530 -0.278233 -0.191327 1.104798 -0.164025 + rFeOE -0.251446 -0.883914 0.110228 -0.164025 1.361796 + aCAxO -0.182801 0.156061 -0.521192 0.073324 -0.262865 + + aCAxO + rFeCA -0.182801 + rFeCE 0.156061 + aCAxC -0.521192 + rFeOA 0.073324 + rFeOE -0.262865 + aCAxO 0.655145 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.321530 0.252251 0.616540 0.148756 0.655256 + rFeCE 0.397564 0.365911 -0.479918 -0.030696 0.083757 + aCAxC 0.385961 -0.450740 -0.236077 -0.640545 0.364237 + rFeOA 0.365480 0.316857 0.426171 -0.484422 -0.590506 + rFeOE 0.452430 0.323509 -0.350088 0.365383 -0.062915 + aCAxO 0.501325 -0.627898 0.172167 0.445491 -0.279822 + + 6 + rFeCA 0.037121 + rFeCE 0.685400 + aCAxC -0.221740 + rFeOA -0.032284 + rFeOE -0.656220 + aCAxO 0.219119 + The eigenvalues of the Hessian matrix: + 0.07664 0.36193 0.99618 1.03741 1.81055 2.41619 + Gradients along Hessian eigenvectors: + -0.00012 0.00285 -0.00172 -0.00335 -0.00351 -0.00200 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00620. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0032569418 0.0007321543 1.7473407727 1.7480729270 + rFeCE 0.0001478446 -0.0007438545 1.8382473616 1.8375035072 + aCAxC 0.0001919230 0.0635554351 90.4845198680 90.5480753031 + rFeOA 0.0038803820 -0.0020626711 2.9016293036 2.8995666325 + rFeOE 0.0010284193 -0.0005825868 2.9858740032 2.9852914164 + aCAxO -0.0017859608 0.2356514320 88.7793145094 89.0149659414 +-------------------------------------------------------------------------- + Minimum force: 0.000147845 / RMS force: 0.002234988 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0307031764 0.0403965778 0.0403965778 + Rotational constants (in MHz): + 920.4582003457 1211.0591052746 1211.0591052746 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.77861484 0.00000000 -0.00000000 + C 6 2.52476425 0.00000000 -0.00000000 + C 6 -0.81183013 1.73610977 -3.00703032 + C 6 -0.81183013 -3.47221953 0.00000000 + C 6 -0.81183013 1.73610977 3.00703032 + O 8 4.70077200 0.00000000 -0.00000000 + O 8 -0.68163247 2.82027476 -4.88485918 + O 8 -0.68163247 -5.64054952 0.00000000 + O 8 -0.68163247 2.82027476 4.88485918 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74807 0.00000 + C [ 3] 1.83750 2.54826 0.00000 + C [ 4] 1.83750 2.54826 3.18250 0.00000 + C [ 5] 1.83750 2.54826 3.18250 3.18250 0.00000 + O [ 6] 2.89957 1.15149 3.44758 3.44758 3.44758 + O [ 7] 2.98529 3.43341 1.14950 4.21599 4.21599 + O [ 8] 2.98529 3.43341 4.21599 1.14950 4.21599 + O [ 9] 2.98529 3.43341 4.21599 4.21599 1.14950 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.12575 0.00000 + O [ 8] 4.12575 5.16991 0.00000 + O [ 9] 4.12575 5.16991 5.16991 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0307031764 0.0403965778 0.0403965778 + Rotational constants (in MHz): + 920.4582003457 1211.0591052746 1211.0591052746 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.04/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.778614841851255 0.000000000000000 -0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 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191.12 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4432.05/ 191.44 seconds. +--executable xvmol finished with status 0 in 191.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.43/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.353734806931243 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.348751565710245 0.9903788416D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.348273847799646 0.6057217469D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.348230834468723 0.1713604949D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.348227844177927 0.1152335738D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.348227820365082 0.1229176423D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.348228010833282 0.3346005339D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.348228071701215 0.9733153318D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.348228094379920 0.2363527060D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.348228099703647 0.8594576764D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.348228102890971 0.7542350169D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.348228104141072 0.6867936008D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.348228104204736 0.1680302347D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.348228104268401 0.1546519561D-04 + current occupation vector + 28 13 + 28 13 + 14 -1713.348228104227474 0.1154012097D-04 + current occupation vector + 28 13 + 28 13 + 15 -1713.348228104286136 0.6282410850D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.348228104279769 0.6054019497D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.348228104256577 0.1929483254D-05 + current occupation vector + 28 13 + 28 13 + 18 -1713.348228104278405 0.7124660470D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.348228104277496 0.2173806797D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.348228104264308 0.8882452890D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.348228104288864 0.8671387930D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.348228104275222 0.1018482028D-06 + current occupation vector + 28 13 + 28 13 + 23 -1713.348228104277950 0.6587254120D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.348228104276131 0.6599331615D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.348228104300233 0.3861049747D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.348228104287500 0.1672151262D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000384 + E(SCF)= -1713.348228104295231 0.3460701503D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- 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51.0652340360 E A'' (2) + 129 81 1.8766129338 51.0652340361 E A' (1) + 130 82 1.9097412833 51.9667022543 A1 A' (1) + 131 233 1.9206943308 52.2647498302 E A'' (2) + 132 83 1.9206943308 52.2647498305 E A' (1) + 133 234 2.1778338779 59.2618726325 A2 A'' (2) + 134 235 2.1812861165 59.3558128206 E A'' (2) + 135 84 2.1812861166 59.3558128236 E A' (1) + 136 85 2.2383478814 60.9085423842 A1 A' (1) + 137 236 2.2439665670 61.0614345910 E A'' (2) + 138 86 2.2439665670 61.0614345916 E A' (1) + 139 87 2.2675422284 61.7029609535 A1 A' (1) + 140 88 2.3024259714 62.6521958576 E A' (1) + 141 237 2.3024259714 62.6521958576 E A'' (2) + 142 89 2.3334484200 63.4963596010 A1 A' (1) + 143 238 2.3525004129 64.0147906845 E A'' (2) + 144 90 2.3525004129 64.0147906845 E A' (1) + 145 239 2.3913214392 65.0711645160 A2 A'' (2) + 146 91 2.4238284103 65.9557241690 A1 A' (1) + 147 240 2.4340009535 66.2325331420 E A'' (2) + 148 92 2.4340009536 66.2325331430 E A' (1) + 149 241 2.4611355164 66.9709021349 E A'' (2) + 150 93 2.4611355164 66.9709021351 E A' (1) + 151 94 2.4706444220 67.2296526131 A1 A' (1) + 152 242 2.5068244270 68.2141605984 E A'' (2) + 153 95 2.5068244270 68.2141605992 E A' (1) + 154 96 2.5357472966 69.0011918926 A1 A' (1) + 155 243 2.5708339835 69.9559491815 E A'' (2) + 156 97 2.5708339836 69.9559491845 E A' (1) + 157 244 2.7193294446 73.9967161076 E A'' (2) + 158 98 2.7193294446 73.9967161080 E A' (1) + 159 99 2.7401771343 74.5640105865 A1 A' (1) + 160 245 2.7576720826 75.0400723317 A2 A'' (2) + 161 246 2.7578059968 75.0437163213 E A'' (2) + 162 100 2.7578059969 75.0437163242 E A' (1) + 163 101 2.8153446722 76.6094232791 A1 A' (1) + 164 247 2.8524594981 77.6193690358 A2 A'' (2) + 165 248 2.8971957714 78.8367049195 E A'' (2) + 166 102 2.8971957714 78.8367049196 E A' (1) + 167 249 2.9253186069 79.6019661786 A2 A'' (2) + 168 250 2.9292428275 79.7087496496 E A'' (2) + 169 103 2.9292428275 79.7087496506 E A' (1) + 170 104 2.9320369655 79.7847820109 A1 A' (1) + 171 105 2.9514387797 80.3127322170 A1 A' (1) + 172 251 2.9762312709 80.9873701994 E A'' (2) + 173 106 2.9762312709 80.9873701996 E A' (1) + 174 107 3.0793489985 83.7933462195 A1 A' (1) + 175 252 3.0907099375 84.1024930862 E A'' (2) + 176 108 3.0907099375 84.1024930862 E A' (1) + 177 253 3.1079355999 84.5712271910 A2 A'' (2) + 178 254 3.1599104094 85.9855336609 E A'' (2) + 179 109 3.1599104094 85.9855336612 E A' (1) + 180 255 3.2029075334 87.1555448855 E A'' (2) + 181 110 3.2029075334 87.1555448863 E A' (1) + 182 111 3.2213826599 87.6582786373 A1 A' (1) + 183 256 3.2495807748 88.4255883516 A2 A'' (2) + 184 112 3.2616030445 88.7527309418 A1 A' (1) + 185 257 3.2832046973 89.3405417983 E A'' (2) + 186 113 3.2832046973 89.3405417987 E A' (1) + 187 258 3.3384490060 90.8438158631 E A'' (2) + 188 114 3.3384490060 90.8438158633 E A' (1) + 189 259 3.3718530093 91.7527850055 E A'' (2) + 190 115 3.3718530095 91.7527850095 E A' (1) + 191 260 3.3801836975 91.9794745548 E A'' (2) + 192 116 3.3801836975 91.9794745553 E A' (1) + 193 117 3.3851153375 92.1136713024 A1 A' (1) + 194 261 3.4423424118 93.6708991624 A2 A'' (2) + 195 262 3.4521145552 93.9368127019 E A'' (2) + 196 118 3.4521145552 93.9368127023 E A' (1) + 197 119 3.4809967267 94.7227365446 A1 A' (1) + 198 263 3.5474040850 96.5297726315 E A'' (2) + 199 120 3.5474040850 96.5297726323 E A' (1) + 200 121 3.6346012516 98.9025281630 A1 A' (1) + 201 264 3.7233656082 101.3179291029 E A'' (2) + 202 122 3.7233656091 101.3179291286 E A' (1) + 203 123 3.8235614413 104.0443963316 A1 A' (1) + 204 265 3.8416942455 104.5378150201 E A'' (2) + 205 124 3.8416942456 104.5378150233 E A' (1) + 206 125 3.8487762809 104.7305269996 A1 A' (1) + 207 266 3.9403017390 107.2210613327 E A'' (2) + 208 126 3.9403017390 107.2210613328 E A' (1) + 209 267 3.9438562121 107.3177834606 E A'' (2) + 210 127 3.9438562121 107.3177834610 E A' (1) + 211 268 4.0210587582 109.4185715425 A2 A'' (2) + 212 128 4.0418882137 109.9853698435 A1 A' (1) + 213 269 4.0978259034 111.5075117627 E A'' (2) + 214 129 4.0978259034 111.5075117628 E A' (1) + 215 130 4.1300559046 112.3845346830 A1 A' (1) + 216 270 4.6150790179 125.5826845760 E A'' (2) + 217 131 4.6150790179 125.5826845767 E A' (1) + 218 132 4.6248410252 125.8483223019 E A' (1) + 219 271 4.6248410252 125.8483223020 E A'' (2) + 220 133 4.6256201418 125.8695231422 A1 A' (1) + 221 272 4.6595170325 126.7919044298 E A'' (2) + 222 134 4.6595170325 126.7919044304 E A' (1) + 223 273 4.6806006928 127.3656199954 A2 A'' (2) + 224 135 4.7543995012 129.3737876648 A1 A' (1) + 225 136 4.8665962537 132.4268165129 A1 A' (1) + 226 274 4.9239794548 133.9882927982 E A'' (2) + 227 137 4.9239794551 133.9882928057 E A' (1) + 228 275 4.9932742396 135.8738997558 E A'' (2) + 229 138 4.9932742396 135.8738997560 E A' (1) + 230 139 5.0217215014 136.6479891038 A1 A' (1) + 231 140 5.2337875761 142.4186003678 A1 A' (1) + 232 276 5.4715850009 148.8893972649 E A'' (2) + 233 141 5.4715850009 148.8893972660 E A' (1) + 234 277 5.5227275228 150.2810560365 A2 A'' (2) + 235 142 5.5242910250 150.3236010947 A1 A' (1) + 236 278 5.5250928643 150.3454202521 A2 A'' (2) + 237 143 5.5252306634 150.3491699547 E A' (1) + 238 279 5.5252306634 150.3491699547 E A'' (2) + 239 144 5.5260343083 150.3710382446 A1 A' (1) + 240 280 5.5262553002 150.3770517398 E A'' (2) + 241 145 5.5262553002 150.3770517398 E A' (1) + 242 281 5.8591089154 159.4344590803 E A'' (2) + 243 146 5.8591089154 159.4344590804 E A' (1) + 244 282 5.9011089616 160.5773384400 A2 A'' (2) + 245 147 5.9194629266 161.0767752189 A1 A' (1) + 246 283 5.9225130074 161.1597721347 E A'' (2) + 247 148 5.9225130074 161.1597721347 E A' (1) + 248 284 5.9359348149 161.5249980865 E A'' (2) + 249 149 5.9359348149 161.5249980865 E A' (1) + 250 150 6.0885417983 165.6776452201 A1 A' (1) + 251 285 6.0887505050 165.6833244186 E A'' (2) + 252 151 6.0887505050 165.6833244197 E A' (1) + 253 286 6.7514416729 183.7160678650 E A'' (2) + 254 152 6.7514416729 183.7160678650 E A' (1) + 255 287 6.7523283714 183.7401961578 A2 A'' (2) + 256 288 6.7600059040 183.9491124400 E A'' (2) + 257 153 6.7600059040 183.9491124400 E A' (1) + 258 154 6.7637116786 184.0499516945 A1 A' (1) + 259 289 6.7708014987 184.2428755069 E A'' (2) + 260 155 6.7708014987 184.2428755070 E A' (1) + 261 290 6.7748987912 184.3543685043 E A'' (2) + 262 156 6.7748987912 184.3543685045 E A' (1) + 263 157 6.7851722193 184.6339226946 A1 A' (1) + 264 291 6.8155884036 185.4615891469 A2 A'' (2) + 265 158 6.8308976358 185.8781745340 E A' (1) + 266 292 6.8308976358 185.8781745340 E A'' (2) + 267 293 6.8841933912 187.3284257664 E A'' (2) + 268 159 6.8841933912 187.3284257664 E A' (1) + 269 160 6.9514672899 189.1590416185 A1 A' (1) + 270 161 6.9802672481 189.9427283223 A1 A' (1) + 271 294 7.0080523986 190.6988007067 E A'' (2) + 272 162 7.0080523987 190.6988007079 E A' (1) + 273 295 7.2655443673 197.7055133895 E A'' (2) + 274 163 7.2655443673 197.7055133896 E A' (1) + 275 164 7.2735053861 197.9221437229 A1 A' (1) + 276 296 7.2852256166 198.2410674087 E A'' (2) + 277 165 7.2852256166 198.2410674087 E A' (1) + 278 297 7.2942015435 198.4853147983 A2 A'' (2) + 279 298 7.2986596627 198.6066263871 E A'' (2) + 280 166 7.2986596627 198.6066263874 E A' (1) + 281 167 7.4934030584 203.9058635940 E A' (1) + 282 299 7.4934030584 203.9058635941 E A'' (2) + 283 168 7.4936184499 203.9117246925 A1 A' (1) + 284 169 7.5121606171 204.4162827147 A1 A' (1) + 285 170 7.9351301634 215.9258692060 A1 A' (1) + 286 300 7.9694232553 216.8590316776 E A'' (2) + 287 171 7.9694232554 216.8590316790 E A' (1) + 288 172 8.1436774779 221.6007301370 A1 A' (1) + 289 301 8.9709485808 244.1119212935 A2 A'' (2) + 290 173 9.0271325163 245.6407639037 A1 A' (1) + 291 302 9.0394805154 245.9767700412 E A'' (2) + 292 174 9.0394805154 245.9767700413 E A' (1) + 293 303 9.0756228394 246.9602526772 E A'' (2) + 294 175 9.0756228394 246.9602526772 E A' (1) + 295 176 9.1435969755 248.8099229543 A1 A' (1) + 296 304 9.2165007867 250.7937365136 E A'' (2) + 297 177 9.2165007868 250.7937365147 E A' (1) + 298 305 9.6069148171 261.4174423798 E A'' (2) + 299 178 9.6069148171 261.4174423798 E A' (1) + 300 306 9.8289440449 267.4591648229 A2 A'' (2) + 301 307 9.9338468090 270.3137141568 E A'' (2) + 302 179 9.9338468091 270.3137141579 E A' (1) + 303 180 10.0543374587 273.5924314215 A1 A' (1) + 304 181 10.2007436788 277.5763472078 A1 A' (1) + 305 182 14.5905313739 397.0285432262 E A' (1) + 306 308 14.5905313740 397.0285432263 E A'' (2) + 307 183 14.6356871121 398.2572933296 A1 A' (1) + 308 184 14.8788698623 404.8746323806 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 178.78/ 116.35 seconds. +--executable xvscf finished with status 0 in 116.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150247007 AO integrals were read. + 134495794 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112773382 AO integrals were read. + 106763435 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218876251 AO integrals were read. + 210539463 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5069262 1 147 6.0887505 1 + 2 -1.5043766 1 148 6.7514417 1 + 3 -1.5043373 1 149 6.7600059 1 + 4 -0.8402782 1 150 6.7637117 1 + 5 -0.8057544 1 151 6.7708015 1 + 6 -0.8012770 1 152 6.7748988 1 + 7 -0.7076679 1 153 6.7851722 1 + 8 -0.6627184 1 154 6.8308976 1 + 9 -0.6465327 1 155 6.8841934 1 + 10 -0.6406380 1 156 6.9514673 1 + 11 -0.6331180 1 157 6.9802672 1 + 12 -0.6192006 1 158 7.0080524 1 + 13 -0.6001673 1 159 7.2655444 1 + 14 -0.4905931 1 160 7.2735054 1 + 15 -0.3373664 1 161 7.2852256 1 + 16 -1.5043766 2 162 7.2986597 1 + 17 -0.8057544 2 163 7.4934031 1 + 18 -0.6627184 2 164 7.4936184 1 + 19 -0.6465327 2 165 7.5121606 1 + 20 -0.6368067 2 166 7.9351302 1 + 21 -0.6331180 2 167 7.9694233 1 + 22 -0.6192006 2 168 8.1436775 1 + 23 -0.4905931 2 169 9.0271325 1 + 24 -0.3373664 2 170 9.0394805 1 + 25 0.0223497 1 171 9.0756228 1 + 26 0.0775494 1 172 9.1435970 1 + 27 0.1019575 1 173 9.2165008 1 + 28 0.1136571 1 174 9.6069148 1 + 29 0.1250601 1 175 9.9338468 1 + 30 0.1516020 1 176 10.0543375 1 + 31 0.1966622 1 177 10.2007437 1 + 32 0.2457273 1 178 14.5905314 1 + 33 0.2818243 1 179 14.6356871 1 + 34 0.3354336 1 180 14.8788699 1 + 35 0.3536812 1 181 0.1019575 2 + 36 0.3688480 1 182 0.1136571 2 + 37 0.3705391 1 183 0.1385491 2 + 38 0.4374299 1 184 0.1516020 2 + 39 0.4432547 1 185 0.1966622 2 + 40 0.4854410 1 186 0.3354336 2 + 41 0.5186828 1 187 0.3705391 2 + 42 0.5236061 1 188 0.4432547 2 + 43 0.5625087 1 189 0.4854410 2 + 44 0.5664552 1 190 0.5186828 2 + 45 0.6416438 1 191 0.5284960 2 + 46 0.6735369 1 192 0.5625087 2 + 47 0.6965880 1 193 0.6416438 2 + 48 0.7111319 1 194 0.6965880 2 + 49 0.7311014 1 195 0.7649772 2 + 50 0.7640066 1 196 0.8167675 2 + 51 0.7649772 1 197 0.8204770 2 + 52 0.8167675 1 198 0.8575809 2 + 53 0.8553135 1 199 0.8868200 2 + 54 0.8575809 1 200 0.9012358 2 + 55 0.8868200 1 201 0.9507623 2 + 56 0.9366041 1 202 0.9709385 2 + 57 0.9507623 1 203 1.0129767 2 + 58 0.9709385 1 204 1.0964105 2 + 59 1.0129767 1 205 1.1225787 2 + 60 1.0313883 1 206 1.1599636 2 + 61 1.0964105 1 207 1.2363375 2 + 62 1.1225787 1 208 1.3771045 2 + 63 1.1273571 1 209 1.4635160 2 + 64 1.2363375 1 210 1.4653449 2 + 65 1.2401144 1 211 1.6476590 2 + 66 1.3155267 1 212 1.7751089 2 + 67 1.3771045 1 213 1.7911380 2 + 68 1.4172762 1 214 1.8453320 2 + 69 1.4635160 1 215 1.8766129 2 + 70 1.4653449 1 216 1.9206943 2 + 71 1.5009950 1 217 2.1778339 2 + 72 1.5158477 1 218 2.1812861 2 + 73 1.6476590 1 219 2.2439666 2 + 74 1.7521973 1 220 2.3024260 2 + 75 1.7911380 1 221 2.3525004 2 + 76 1.8453320 1 222 2.3913214 2 + 77 1.8766129 1 223 2.4340010 2 + 78 1.9097413 1 224 2.4611355 2 + 79 1.9206943 1 225 2.5068244 2 + 80 2.1812861 1 226 2.5708340 2 + 81 2.2383479 1 227 2.7193294 2 + 82 2.2439666 1 228 2.7576721 2 + 83 2.2675422 1 229 2.7578060 2 + 84 2.3024260 1 230 2.8524595 2 + 85 2.3334484 1 231 2.8971958 2 + 86 2.3525004 1 232 2.9253186 2 + 87 2.4238284 1 233 2.9292428 2 + 88 2.4340010 1 234 2.9762313 2 + 89 2.4611355 1 235 3.0907099 2 + 90 2.4706444 1 236 3.1079356 2 + 91 2.5068244 1 237 3.1599104 2 + 92 2.5357473 1 238 3.2029075 2 + 93 2.5708340 1 239 3.2495808 2 + 94 2.7193294 1 240 3.2832047 2 + 95 2.7401771 1 241 3.3384490 2 + 96 2.7578060 1 242 3.3718530 2 + 97 2.8153447 1 243 3.3801837 2 + 98 2.8971958 1 244 3.4423424 2 + 99 2.9292428 1 245 3.4521146 2 + 100 2.9320370 1 246 3.5474041 2 + 101 2.9514388 1 247 3.7233656 2 + 102 2.9762313 1 248 3.8416942 2 + 103 3.0793490 1 249 3.9403017 2 + 104 3.0907099 1 250 3.9438562 2 + 105 3.1599104 1 251 4.0210588 2 + 106 3.2029075 1 252 4.0978259 2 + 107 3.2213827 1 253 4.6150790 2 + 108 3.2616030 1 254 4.6248410 2 + 109 3.2832047 1 255 4.6595170 2 + 110 3.3384490 1 256 4.6806007 2 + 111 3.3718530 1 257 4.9239795 2 + 112 3.3801837 1 258 4.9932742 2 + 113 3.3851153 1 259 5.4715850 2 + 114 3.4521146 1 260 5.5227275 2 + 115 3.4809967 1 261 5.5250929 2 + 116 3.5474041 1 262 5.5252307 2 + 117 3.6346013 1 263 5.5262553 2 + 118 3.7233656 1 264 5.8591089 2 + 119 3.8235614 1 265 5.9011090 2 + 120 3.8416942 1 266 5.9225130 2 + 121 3.8487763 1 267 5.9359348 2 + 122 3.9403017 1 268 6.0887505 2 + 123 3.9438562 1 269 6.7514417 2 + 124 4.0418882 1 270 6.7523284 2 + 125 4.0978259 1 271 6.7600059 2 + 126 4.1300559 1 272 6.7708015 2 + 127 4.6150790 1 273 6.7748988 2 + 128 4.6248410 1 274 6.8155884 2 + 129 4.6256201 1 275 6.8308976 2 + 130 4.6595170 1 276 6.8841934 2 + 131 4.7543995 1 277 7.0080524 2 + 132 4.8665963 1 278 7.2655444 2 + 133 4.9239795 1 279 7.2852256 2 + 134 4.9932742 1 280 7.2942015 2 + 135 5.0217215 1 281 7.2986597 2 + 136 5.2337876 1 282 7.4934031 2 + 137 5.4715850 1 283 7.9694233 2 + 138 5.5242910 1 284 8.9709486 2 + 139 5.5252307 1 285 9.0394805 2 + 140 5.5260343 1 286 9.0756228 2 + 141 5.5262553 1 287 9.2165008 2 + 142 5.8591089 1 288 9.6069148 2 + 143 5.9194629 1 289 9.8289440 2 + 144 5.9225130 1 290 9.9338468 2 + 145 5.9359348 1 291 14.5905314 2 + 146 6.0885418 1 +------------------------------------------------------------------------ + -1.5069262185417798 -1.5043765679682142 -1.5043372575859559 -0.84027822911364936 -0.80575441880531473 -0.80127696652078695 -0.70766788317750728 -0.66271842089384936 -0.64653265381123082 -0.64063797877554696 -0.63311795063439746 -0.61920060697268076 -0.60016726191307423 -0.49059312307825820 -0.33736642522454741 -1.5043765679684604 -0.80575441880530396 -0.66271842089409505 -0.64653265381101088 -0.63680673860348636 -0.63311795063446497 -0.61920060697283663 -0.49059312307862812 -0.33736642522306087 2.2349733963300977E-002 7.7549436183946149E-002 0.10195751002911445 0.11365712445723969 0.12506011715058873 0.15160202710419382 0.19666222370776343 0.24572730762666820 0.28182428786493247 0.33543356785215117 0.35368115680678130 0.36884798551311682 0.37053908544203890 0.43742990180033575 0.44325471882823675 0.48544103203764877 0.51868276249732881 0.52360611802077739 0.56250869947315951 0.56645518728230015 0.64164382549226273 0.67353691704911378 0.69658797981179243 0.71113185930809564 0.73110142172543113 0.76400659900137180 0.76497722021836412 0.81676748229579477 0.85531345788669855 0.85758088034820323 0.88681997430915127 0.93660414843201911 0.95076234193321463 0.97093854482741748 1.0129767078732699 1.0313882567504720 1.0964104979844920 1.1225787493299579 1.1273570894033400 1.2363375426015710 1.2401144112330786 1.3155266721753172 1.3771045368283956 1.4172761736905519 1.4635159732368070 1.4653448720378828 1.5009949702816130 1.5158476646556813 1.6476590290539110 1.7521972693472387 1.7911379828295959 1.8453319576078242 1.8766129338401789 1.9097412832844964 1.9206943308317501 2.1812861165885482 2.2383478814307782 2.2439665670057636 2.2675422284291207 2.3024259713895701 2.3334484200109280 2.3525004129152527 2.4238284103175571 2.4340009535507829 2.4611355163611219 2.4706444220357549 2.5068244269876852 2.5357472965759618 2.5708339835644676 2.7193294446032148 2.7401771343428827 2.7578059968890414 2.8153446722252959 2.8971957713694696 2.9292428274936313 2.9320369654900342 2.9514387797344028 2.9762312709029430 3.0793489984594413 3.0907099374516460 3.1599104094492994 3.2029075334074997 3.2213826599228734 3.2616030444746653 3.2832046972912963 3.3384490059878806 3.3718530094818355 3.3801836975090249 3.3851153375168139 3.4521145551996515 3.4809967267067083 3.5474040850228805 3.6346012515832906 3.7233656091381429 3.8235614412595682 3.8416942456270600 3.8487762808725168 3.9403017390452546 3.9438562120664660 4.0418882137216459 4.0978259033596176 4.1300559045830543 4.6150790178757921 4.6248410252429837 4.6256201418334273 4.6595170325095783 4.7543995012334017 4.8665962537173222 4.9239794550709464 4.9932742396336662 5.0217215014452021 5.2337875761126762 5.4715850009317837 5.5242910250075807 5.5252306633811505 5.5260343082964152 5.5262553001904111 5.8591089154396840 5.9194629266388201 5.9225130073568302 5.9359348149311666 6.0885417982877410 6.0887505050451551 6.7514416729357691 6.7600059040013480 6.7637116786380194 6.7708014987196234 6.7748987912336851 6.7851722193070128 6.8308976358022040 6.8841933911543522 6.9514672899183321 6.9802672480916748 7.0080523986862922 7.2655443673481113 7.2735053860931780 7.2852256165978577 7.2986596626819251 7.4934030584420830 7.4936184498611249 7.5121606171157538 7.9351301634295339 7.9694232553795912 8.1436774778987058 9.0271325163011102 9.0394805153956259 9.0756228394167096 9.1435969754601167 9.2165007867502506 9.6069148171204652 9.9338468090505891 10.054337458694777 10.200743678755797 14.590531373946298 14.635687112091542 14.878869862258757 0.10195751002939590 0.11365712445741701 0.13854912699675925 0.15160202710213255 0.19666222370371553 0.33543356774502037 0.37053908543989306 0.44325471873146810 0.48544103204998718 0.51868276249235346 0.52849600503761995 0.56250869946981119 0.64164382505744710 0.69658797974449160 0.76497722020525316 0.81676748229952023 0.82047703882322121 0.85758088035000657 0.88681997429359505 0.90123584888345365 0.95076234192665687 0.97093854479541275 1.0129767077510679 1.0964104976944091 1.1225787492486152 1.1599636092376278 1.2363375414959723 1.3771045367796004 1.4635159732352063 1.4653448720356987 1.6476590290415221 1.7751088586411425 1.7911379828295384 1.8453319575997149 1.8766129338350301 1.9206943308206894 2.1778338778816293 2.1812861164774207 2.2439665669842026 2.3024259713911754 2.3525004129150475 2.3913214392459055 2.4340009535136322 2.4611355163549407 2.5068244269550188 2.5708339834520881 2.7193294445877867 2.7576720826229919 2.7578059967819564 2.8524594980999169 2.8971957713670387 2.9253186068667514 2.9292428274560360 2.9762312708956946 3.0907099374515914 3.1079355998846814 3.1599104094375488 3.2029075333796850 3.2495807747711103 3.2832046972786997 3.3384490059816447 3.3718530093363652 3.3801836974883068 3.4423424118299772 3.4521145551857217 3.5474040849927748 3.7233656081919602 3.8416942455080929 3.9403017390387052 3.9438562120516205 4.0210587581687616 4.0978259033564504 4.6150790178505900 4.6248410252441881 4.6595170324869244 4.6806006928486026 4.9239794547972613 4.9932742396259480 5.4715850008897462 5.5227275227958170 5.5250928643370383 5.5252306633813788 5.5262553001903258 5.8591089154365399 5.9011089616273278 5.9225130073562982 5.9359348149293814 6.0887505050049215 6.7514416729356475 6.7523283714356479 6.7600059040011624 6.7708014987192646 6.7748987912275505 6.8155884035991141 6.8308976358028399 6.8841933911532642 7.0080523986399168 7.2655443673442246 7.2852256165955920 7.2942015435463876 7.2986596626709330 7.4934030584446951 7.9694232553295432 8.9709485807886633 9.0394805153938105 9.0756228394164218 9.2165007867111761 9.6069148171198115 9.8289440448975096 9.9338468090076226 14.590531373951467 + @CHECKOUT-I, Total execution time (CPU/WALL): 2349.78/ 647.87 seconds. +--executable xvtran finished with status 0 in 648.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320356764 + PPPH 114783594 + PPHH 10286469 + PHPH 5383788 + PHHH 965202 + HHHH 22875 + + TOTAL 451798692 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.348228104295 a.u. + E2(AA) = -0.311620663069 a.u. + E2(AB) = -1.468645322130 a.u. + E2(TOT) = -2.091886648268 a.u. + Total MP2 energy = -1715.440114752563 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07900 [ 24 24 184 184]-0.07900 [ 24 15 184 30]-0.05530 +[ 15 24 30 184]-0.05530 [ 23 15 182 30]-0.04440 [ 15 23 30 182]-0.04440 +[ 24 14 184 28]-0.04440 [ 14 24 28 184]-0.04440 [ 14 14 28 28]-0.04130 +[ 23 23 182 182]-0.04130 [ 15 14 30 28]-0.04031 [ 14 15 28 30]-0.04031 +[ 24 23 184 182]-0.04031 [ 23 24 182 184]-0.04031 [ 23 14 182 28]-0.03400 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7097586860. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 85.23/ 73.26 seconds. +--executable xintprc finished with status 0 in 73.73 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.091886648268 a.u. + The total correlation energy is -1.701768308718 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.90421379E-01. + Largest element of DIIS residual : 0.90421379E-01. + The total correlation energy is -2.038715953575 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.84617619E-01. + Largest element of DIIS residual : 0.20356085E-01. + The total correlation energy is -1.899722363666 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.35966661E-01. + Largest element of DIIS residual : 0.16277231E-01. + The total correlation energy is -1.902006197539 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.11008095E-01. + Largest element of DIIS residual : 0.77777491E-02. + The total correlation energy is -1.920682395365 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39092998E-02. + Largest element of DIIS residual : 0.36241844E-02. + The total correlation energy is -1.922150530237 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36679884E-02. + Largest element of DIIS residual : 0.25518344E-02. + The total correlation energy is -1.922822159658 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14714587E-02. + Largest element of DIIS residual : -0.80505806E-03. + The total correlation energy is -1.924559118420 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.76282030E-03. + Largest element of DIIS residual : 0.31502308E-03. + The total correlation energy is -1.924118994431 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24671744E-03. + Largest element of DIIS residual : 0.15568048E-03. + The total correlation energy is -1.924026861840 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.14356044E-03. + Largest element of DIIS residual : 0.11217579E-03. + The total correlation energy is -1.924165883395 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.67481685E-04. + Largest element of DIIS residual : 0.63130781E-04. + The total correlation energy is -1.924080049208 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.46081684E-04. + Largest element of DIIS residual : 0.28989660E-04. + The total correlation energy is -1.924123951296 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19673447E-04. + Largest element of DIIS residual : 0.17133401E-04. + The total correlation energy is -1.924133396819 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11389650E-04. + Largest element of DIIS residual : 0.79244846E-05. + The total correlation energy is -1.924124566401 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.98521228E-05. + Largest element of DIIS residual : 0.65659764E-05. + The total correlation energy is -1.924127995100 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.40654384E-05. + Largest element of DIIS residual : -0.18586084E-05. + The total correlation energy is -1.924131618973 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.26161938E-05. + Largest element of DIIS residual : -0.14186237E-05. + The total correlation energy is -1.924128669629 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.15095528E-05. + Largest element of DIIS residual : 0.12003018E-05. + The total correlation energy is -1.924130644336 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.92219711E-06. + Largest element of DIIS residual : -0.99067422E-06. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.924130235777 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ] 0.10322 [ 23 182 ] 0.10322 [ 13 33 ] 0.08215 +[ 23 181 ]-0.07026 [ 14 27 ]-0.07026 [ 13 25 ]-0.06810 +[ 13 38 ] 0.06016 [ 8 28 ]-0.05737 [ 18 182 ]-0.05737 +[ 13 32 ] 0.04673 [ 13 29 ] 0.04564 [ 20 183 ] 0.04549 +[ 10 33 ] 0.04358 [ 13 35 ]-0.04079 [ 13 36 ] 0.03756 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2977321189. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05779 [ 24 24 184 184]-0.05779 [ 14 14 28 28]-0.03909 +[ 23 23 182 182]-0.03909 [ 23 15 182 30]-0.02896 [ 15 23 30 182]-0.02896 +[ 24 14 184 28]-0.02896 [ 14 24 28 184]-0.02896 [ 24 15 184 30]-0.02847 +[ 15 24 30 184]-0.02847 [ 20 20 183 183]-0.02670 [ 23 14 182 28]-0.02635 +[ 14 23 28 182]-0.02635 [ 8 8 31 31]-0.02539 [ 18 18 185 185]-0.02539 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6891288183. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.091886648268 -1715.440114752563 DIIS + 1 -1.701768308718 -1715.049996413013 DIIS + 2 -2.038715953575 -1715.386944057871 DIIS + 3 -1.899722363666 -1715.247950467962 DIIS + 4 -1.902006197539 -1715.250234301834 DIIS + 5 -1.920682395365 -1715.268910499660 DIIS + 6 -1.922150530237 -1715.270378634533 DIIS + 7 -1.922822159658 -1715.271050263953 DIIS + 8 -1.924559118420 -1715.272787222715 DIIS + 9 -1.924118994431 -1715.272347098727 DIIS + 10 -1.924026861840 -1715.272254966135 DIIS + 11 -1.924165883395 -1715.272393987690 DIIS + 12 -1.924080049208 -1715.272308153503 DIIS + 13 -1.924123951296 -1715.272352055591 DIIS + 14 -1.924133396819 -1715.272361501114 DIIS + 15 -1.924124566401 -1715.272352670696 DIIS + 16 -1.924127995100 -1715.272356099396 DIIS + 17 -1.924131618973 -1715.272359723268 DIIS + 18 -1.924128669629 -1715.272356773924 DIIS + 19 -1.924130235777 -1715.272358340073 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272358340073 + E(CCSD + T(CCSD)) = -1715.435559141254 + E(CCSD(T)) = -1715.403192644369 + @CHECKOUT-I, Total execution time (CPU/WALL): 300719.23/ 11061.74 seconds. +--executable xvcc finished with status 0 in 11062.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.58996128E-01. + Largest element of DIIS residual : -0.58996128E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.58808031E-01. + Largest element of DIIS residual : 0.64509811E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66052897E-02. + Largest element of DIIS residual : 0.27454344E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15240684E-02. + Largest element of DIIS residual : -0.17233557E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.69479815E-03. + Largest element of DIIS residual : 0.55246700E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.52001682E-03. + Largest element of DIIS residual : -0.43092346E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16771817E-03. + Largest element of DIIS residual : 0.11982975E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10893578E-03. + Largest element of DIIS residual : -0.75229649E-04. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35224002E-04. + Largest element of DIIS residual : -0.39406908E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25054924E-04. + Largest element of DIIS residual : -0.21893536E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16785975E-04. + Largest element of DIIS residual : -0.11554337E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.67327777E-05. + Largest element of DIIS residual : -0.35764850E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.43428434E-05. + Largest element of DIIS residual : -0.36498622E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.20681864E-05. + Largest element of DIIS residual : 0.20191043E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13985390E-05. + Largest element of DIIS residual : -0.13605832E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.98819600E-06. + Largest element of DIIS residual : 0.69540313E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8781.01/ 567.17 seconds. +--executable xlambda finished with status 0 in 567.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.348228104295231 0.0000000000D+00 + + + calling reload -9014347154685 -9014347154993 -9014347035051 -9014346940187 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000384 + E(SCF)= -1713.348228104295231 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3420645243 -7111.4791163192 A1 A' (1) + 2 2 -31.9189970188 -868.5600656232 A1 A' (1) + 3 3 -27.4039663018 -745.6998337176 A1 A' (1) + 4 4 -27.3941989800 -745.4340513802 E A' (1) + 5 185 -27.3941989800 -745.4340513801 E A'' (2) + 6 5 -20.6605911537 -562.2032671543 A1 A' (1) + 7 6 -20.6583565897 -562.1424615772 A' (1) + 8 186 -20.6583564613 -562.1424580832 A'' (2) + 9 7 -20.6583564613 -562.1424580832 A' (1) + 10 8 -11.3846593633 -309.7923308132 A' (1) + 11 187 -11.3846568758 -309.7922631258 A'' (2) + 12 9 -11.3846568758 -309.7922631258 A' (1) + 13 10 -11.3846246786 -309.7913869951 A1 A' (1) + 14 11 -4.1205588540 -112.1261067991 A1 A' (1) + 15 12 -2.7091275557 -73.7191085986 A1 A' (1) + 16 188 -2.6983755770 -73.4265323821 E A'' (2) + 17 13 -2.6983755770 -73.4265323821 E A' (1) + 18 14 -1.5069262185 -41.0055470883 A1 A' (1) + 19 189 -1.5043765680 -40.9361675690 E A'' (2) + 20 15 -1.5043765680 -40.9361675690 E A' (1) + 21 16 -1.5043372576 -40.9350978791 A1 A' (1) + 22 17 -0.8402782291 -22.8651330551 A1 A' (1) + 23 18 -0.8057544188 -21.9256924164 E A' (1) + 24 190 -0.8057544188 -21.9256924164 E A'' (2) + 25 19 -0.8012769665 -21.8038547456 A1 A' (1) + 26 20 -0.7076678832 -19.2566220890 A1 A' (1) + 27 191 -0.6627184209 -18.0334850372 E A'' (2) + 28 21 -0.6627184209 -18.0334850372 E A' (1) + 29 22 -0.6465326538 -17.5930479235 E A' (1) + 30 192 -0.6465326538 -17.5930479235 E A'' (2) + 31 23 -0.6406379788 -17.4326456611 A1 A' (1) + 32 193 -0.6368067386 -17.3283923158 A2 A'' (2) + 33 194 -0.6331179506 -17.2280152921 E A'' (2) + 34 24 -0.6331179506 -17.2280152921 E A' (1) + 35 195 -0.6192006070 -16.8493051179 E A'' (2) + 36 25 -0.6192006070 -16.8493051178 E A' (1) + 37 26 -0.6001672619 -16.3313814680 A1 A' (1) + 38 196 -0.4905931231 -13.3497175655 E A'' (2) + 39 27 -0.4905931231 -13.3497175655 E A' (1) + 40 28 -0.3373664252 -9.1802071431 E A' (1) + 41 197 -0.3373664252 -9.1802071430 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0223497340 0.6081671798 A1 A' (1) + 43 30 0.0775494362 2.1102274405 A1 A' (1) + 44 31 0.1019575100 2.7744048959 E A' (1) + 45 198 0.1019575100 2.7744048959 E A'' (2) + 46 32 0.1136571245 3.0927675897 E A' (1) + 47 199 0.1136571245 3.0927675898 E A'' (2) + 48 33 0.1250601172 3.4030587958 A1 A' (1) + 49 200 0.1385491270 3.7701134144 A2 A'' (2) + 50 201 0.1516020271 4.1253008837 E A'' (2) + 51 34 0.1516020271 4.1253008837 E A' (1) + 52 202 0.1966622237 5.3514511695 E A'' (2) + 53 35 0.1966622237 5.3514511696 E A' (1) + 54 36 0.2457273076 6.6865799797 A1 A' (1) + 55 37 0.2818242879 7.6688287485 A1 A' (1) + 56 203 0.3354335677 9.1276114171 E A'' (2) + 57 38 0.3354335679 9.1276114201 E A' (1) + 58 39 0.3536811568 9.6241535592 A1 A' (1) + 59 40 0.3688479855 10.0368639501 A1 A' (1) + 60 204 0.3705390854 10.0828811186 E A'' (2) + 61 41 0.3705390854 10.0828811186 E A' (1) + 62 42 0.4374299018 11.9030727685 A1 A' (1) + 63 205 0.4432547187 12.0615740953 E A'' (2) + 64 43 0.4432547188 12.0615740979 E A' (1) + 65 44 0.4854410320 13.2095220409 E A' (1) + 66 206 0.4854410320 13.2095220412 E A'' (2) + 67 207 0.5186827625 14.1140755132 E A'' (2) + 68 45 0.5186827625 14.1140755133 E A' (1) + 69 46 0.5236061180 14.2480468280 A1 A' (1) + 70 208 0.5284960050 14.3811074184 A2 A'' (2) + 71 209 0.5625086995 15.3066398871 E A'' (2) + 72 47 0.5625086995 15.3066398872 E A' (1) + 73 48 0.5664551873 15.4140292801 A1 A' (1) + 74 210 0.6416438251 17.4600161299 E A'' (2) + 75 49 0.6416438255 17.4600161417 E A' (1) + 76 50 0.6735369170 18.3278712839 A1 A' (1) + 77 211 0.6965879797 18.9551225887 E A'' (2) + 78 51 0.6965879798 18.9551225905 E A' (1) + 79 52 0.7111318593 19.3508816716 A1 A' (1) + 80 53 0.7311014217 19.8942810909 A1 A' (1) + 81 54 0.7640065990 20.7896764856 A1 A' (1) + 82 212 0.7649772202 20.8160884313 E A'' (2) + 83 55 0.7649772202 20.8160884316 E A' (1) + 84 56 0.8167674823 22.2253731094 E A' (1) + 85 213 0.8167674823 22.2253731095 E A'' (2) + 86 214 0.8204770388 22.3263152743 A2 A'' (2) + 87 57 0.8553134579 23.2742624297 A1 A' (1) + 88 58 0.8575808803 23.3359621317 E A' (1) + 89 215 0.8575808804 23.3359621317 E A'' (2) + 90 216 0.8868199743 24.1315983273 E A'' (2) + 91 59 0.8868199743 24.1315983277 E A' (1) + 92 217 0.9012358489 24.5238742178 A2 A'' (2) + 93 60 0.9366041484 25.4862945770 A1 A' (1) + 94 218 0.9507623419 25.8715586084 E A'' (2) + 95 61 0.9507623419 25.8715586086 E A' (1) + 96 219 0.9709385448 26.4205810003 E A'' (2) + 97 62 0.9709385448 26.4205810011 E A' (1) + 98 220 1.0129767078 27.5644975699 E A'' (2) + 99 63 1.0129767079 27.5644975732 E A' (1) + 100 64 1.0313882568 28.0655012887 A1 A' (1) + 101 221 1.0964104977 29.8348464165 E A'' (2) + 102 65 1.0964104980 29.8348464244 E A' (1) + 103 222 1.1225787492 30.5469207425 E A'' (2) + 104 66 1.1225787493 30.5469207447 E A' (1) + 105 67 1.1273570894 30.6769459885 A1 A' (1) + 106 223 1.1599636092 31.5642145010 A2 A'' (2) + 107 224 1.2363375415 33.6424548535 E A'' (2) + 108 68 1.2363375426 33.6424548835 E A' (1) + 109 69 1.2401144112 33.7452287039 A1 A' (1) + 110 70 1.3155266722 35.7973006495 A1 A' (1) + 111 225 1.3771045368 37.4729195322 E A'' (2) + 112 71 1.3771045368 37.4729195335 E A' (1) + 113 72 1.4172761737 38.5660453460 A1 A' (1) + 114 226 1.4635159732 39.8242942597 E A'' (2) + 115 73 1.4635159732 39.8242942598 E A' (1) + 116 227 1.4653448720 39.8740611262 E A'' (2) + 117 74 1.4653448720 39.8740611262 E A' (1) + 118 75 1.5009949703 40.8441496178 A1 A' (1) + 119 76 1.5158476647 41.2483119789 A1 A' (1) + 120 228 1.6476590290 44.8350815517 E A'' (2) + 121 77 1.6476590291 44.8350815521 E A' (1) + 122 78 1.7521972693 47.6797116886 A1 A' (1) + 123 229 1.7751088586 48.3031677292 A2 A'' (2) + 124 230 1.7911379828 48.7393423731 E A'' (2) + 125 79 1.7911379828 48.7393423731 E A' (1) + 126 231 1.8453319576 50.2140353985 E A'' (2) + 127 80 1.8453319576 50.2140353987 E A' (1) + 128 232 1.8766129338 51.0652340360 E A'' (2) + 129 81 1.8766129338 51.0652340361 E A' (1) + 130 82 1.9097412833 51.9667022543 A1 A' (1) + 131 233 1.9206943308 52.2647498302 E A'' (2) + 132 83 1.9206943308 52.2647498305 E A' (1) + 133 234 2.1778338779 59.2618726325 A2 A'' (2) + 134 235 2.1812861165 59.3558128206 E A'' (2) + 135 84 2.1812861166 59.3558128236 E A' (1) + 136 85 2.2383478814 60.9085423842 A1 A' (1) + 137 236 2.2439665670 61.0614345910 E A'' (2) + 138 86 2.2439665670 61.0614345916 E A' (1) + 139 87 2.2675422284 61.7029609535 A1 A' (1) + 140 88 2.3024259714 62.6521958576 E A' (1) + 141 237 2.3024259714 62.6521958576 E A'' (2) + 142 89 2.3334484200 63.4963596010 A1 A' (1) + 143 238 2.3525004129 64.0147906845 E A'' (2) + 144 90 2.3525004129 64.0147906845 E A' (1) + 145 239 2.3913214392 65.0711645160 A2 A'' (2) + 146 91 2.4238284103 65.9557241690 A1 A' (1) + 147 240 2.4340009535 66.2325331420 E A'' (2) + 148 92 2.4340009536 66.2325331430 E A' (1) + 149 241 2.4611355164 66.9709021349 E A'' (2) + 150 93 2.4611355164 66.9709021351 E A' (1) + 151 94 2.4706444220 67.2296526131 A1 A' (1) + 152 242 2.5068244270 68.2141605984 E A'' (2) + 153 95 2.5068244270 68.2141605992 E A' (1) + 154 96 2.5357472966 69.0011918926 A1 A' (1) + 155 243 2.5708339835 69.9559491815 E A'' (2) + 156 97 2.5708339836 69.9559491845 E A' (1) + 157 244 2.7193294446 73.9967161076 E A'' (2) + 158 98 2.7193294446 73.9967161080 E A' (1) + 159 99 2.7401771343 74.5640105865 A1 A' (1) + 160 245 2.7576720826 75.0400723317 A2 A'' (2) + 161 246 2.7578059968 75.0437163213 E A'' (2) + 162 100 2.7578059969 75.0437163242 E A' (1) + 163 101 2.8153446722 76.6094232791 A1 A' (1) + 164 247 2.8524594981 77.6193690358 A2 A'' (2) + 165 248 2.8971957714 78.8367049195 E A'' (2) + 166 102 2.8971957714 78.8367049196 E A' (1) + 167 249 2.9253186069 79.6019661786 A2 A'' (2) + 168 250 2.9292428275 79.7087496496 E A'' (2) + 169 103 2.9292428275 79.7087496506 E A' (1) + 170 104 2.9320369655 79.7847820109 A1 A' (1) + 171 105 2.9514387797 80.3127322170 A1 A' (1) + 172 251 2.9762312709 80.9873701994 E A'' (2) + 173 106 2.9762312709 80.9873701996 E A' (1) + 174 107 3.0793489985 83.7933462195 A1 A' (1) + 175 252 3.0907099375 84.1024930862 E A'' (2) + 176 108 3.0907099375 84.1024930862 E A' (1) + 177 253 3.1079355999 84.5712271910 A2 A'' (2) + 178 254 3.1599104094 85.9855336609 E A'' (2) + 179 109 3.1599104094 85.9855336612 E A' (1) + 180 255 3.2029075334 87.1555448855 E A'' (2) + 181 110 3.2029075334 87.1555448863 E A' (1) + 182 111 3.2213826599 87.6582786373 A1 A' (1) + 183 256 3.2495807748 88.4255883516 A2 A'' (2) + 184 112 3.2616030445 88.7527309418 A1 A' (1) + 185 257 3.2832046973 89.3405417983 E A'' (2) + 186 113 3.2832046973 89.3405417987 E A' (1) + 187 258 3.3384490060 90.8438158631 E A'' (2) + 188 114 3.3384490060 90.8438158633 E A' (1) + 189 259 3.3718530093 91.7527850055 E A'' (2) + 190 115 3.3718530095 91.7527850095 E A' (1) + 191 260 3.3801836975 91.9794745548 E A'' (2) + 192 116 3.3801836975 91.9794745553 E A' (1) + 193 117 3.3851153375 92.1136713024 A1 A' (1) + 194 261 3.4423424118 93.6708991624 A2 A'' (2) + 195 262 3.4521145552 93.9368127019 E A'' (2) + 196 118 3.4521145552 93.9368127023 E A' (1) + 197 119 3.4809967267 94.7227365446 A1 A' (1) + 198 263 3.5474040850 96.5297726315 E A'' (2) + 199 120 3.5474040850 96.5297726323 E A' (1) + 200 121 3.6346012516 98.9025281630 A1 A' (1) + 201 264 3.7233656082 101.3179291029 E A'' (2) + 202 122 3.7233656091 101.3179291286 E A' (1) + 203 123 3.8235614413 104.0443963316 A1 A' (1) + 204 265 3.8416942455 104.5378150201 E A'' (2) + 205 124 3.8416942456 104.5378150233 E A' (1) + 206 125 3.8487762809 104.7305269996 A1 A' (1) + 207 266 3.9403017390 107.2210613327 E A'' (2) + 208 126 3.9403017390 107.2210613328 E A' (1) + 209 267 3.9438562121 107.3177834606 E A'' (2) + 210 127 3.9438562121 107.3177834610 E A' (1) + 211 268 4.0210587582 109.4185715425 A2 A'' (2) + 212 128 4.0418882137 109.9853698435 A1 A' (1) + 213 269 4.0978259034 111.5075117627 E A'' (2) + 214 129 4.0978259034 111.5075117628 E A' (1) + 215 130 4.1300559046 112.3845346830 A1 A' (1) + 216 270 4.6150790179 125.5826845760 E A'' (2) + 217 131 4.6150790179 125.5826845767 E A' (1) + 218 132 4.6248410252 125.8483223019 E A' (1) + 219 271 4.6248410252 125.8483223020 E A'' (2) + 220 133 4.6256201418 125.8695231422 A1 A' (1) + 221 272 4.6595170325 126.7919044298 E A'' (2) + 222 134 4.6595170325 126.7919044304 E A' (1) + 223 273 4.6806006928 127.3656199954 A2 A'' (2) + 224 135 4.7543995012 129.3737876648 A1 A' (1) + 225 136 4.8665962537 132.4268165129 A1 A' (1) + 226 274 4.9239794548 133.9882927982 E A'' (2) + 227 137 4.9239794551 133.9882928057 E A' (1) + 228 275 4.9932742396 135.8738997558 E A'' (2) + 229 138 4.9932742396 135.8738997560 E A' (1) + 230 139 5.0217215014 136.6479891038 A1 A' (1) + 231 140 5.2337875761 142.4186003678 A1 A' (1) + 232 276 5.4715850009 148.8893972649 E A'' (2) + 233 141 5.4715850009 148.8893972660 E A' (1) + 234 277 5.5227275228 150.2810560365 A2 A'' (2) + 235 142 5.5242910250 150.3236010947 A1 A' (1) + 236 278 5.5250928643 150.3454202521 A2 A'' (2) + 237 143 5.5252306634 150.3491699547 E A' (1) + 238 279 5.5252306634 150.3491699547 E A'' (2) + 239 144 5.5260343083 150.3710382446 A1 A' (1) + 240 280 5.5262553002 150.3770517398 E A'' (2) + 241 145 5.5262553002 150.3770517398 E A' (1) + 242 281 5.8591089154 159.4344590803 E A'' (2) + 243 146 5.8591089154 159.4344590804 E A' (1) + 244 282 5.9011089616 160.5773384400 A2 A'' (2) + 245 147 5.9194629266 161.0767752189 A1 A' (1) + 246 283 5.9225130074 161.1597721347 E A'' (2) + 247 148 5.9225130074 161.1597721347 E A' (1) + 248 284 5.9359348149 161.5249980865 E A'' (2) + 249 149 5.9359348149 161.5249980865 E A' (1) + 250 150 6.0885417983 165.6776452201 A1 A' (1) + 251 285 6.0887505050 165.6833244186 E A'' (2) + 252 151 6.0887505050 165.6833244197 E A' (1) + 253 286 6.7514416729 183.7160678650 E A'' (2) + 254 152 6.7514416729 183.7160678650 E A' (1) + 255 287 6.7523283714 183.7401961578 A2 A'' (2) + 256 288 6.7600059040 183.9491124400 E A'' (2) + 257 153 6.7600059040 183.9491124400 E A' (1) + 258 154 6.7637116786 184.0499516945 A1 A' (1) + 259 289 6.7708014987 184.2428755069 E A'' (2) + 260 155 6.7708014987 184.2428755070 E A' (1) + 261 290 6.7748987912 184.3543685043 E A'' (2) + 262 156 6.7748987912 184.3543685045 E A' (1) + 263 157 6.7851722193 184.6339226946 A1 A' (1) + 264 291 6.8155884036 185.4615891469 A2 A'' (2) + 265 158 6.8308976358 185.8781745340 E A' (1) + 266 292 6.8308976358 185.8781745340 E A'' (2) + 267 293 6.8841933912 187.3284257664 E A'' (2) + 268 159 6.8841933912 187.3284257664 E A' (1) + 269 160 6.9514672899 189.1590416185 A1 A' (1) + 270 161 6.9802672481 189.9427283223 A1 A' (1) + 271 294 7.0080523986 190.6988007067 E A'' (2) + 272 162 7.0080523987 190.6988007079 E A' (1) + 273 295 7.2655443673 197.7055133895 E A'' (2) + 274 163 7.2655443673 197.7055133896 E A' (1) + 275 164 7.2735053861 197.9221437229 A1 A' (1) + 276 296 7.2852256166 198.2410674087 E A'' (2) + 277 165 7.2852256166 198.2410674087 E A' (1) + 278 297 7.2942015435 198.4853147983 A2 A'' (2) + 279 298 7.2986596627 198.6066263871 E A'' (2) + 280 166 7.2986596627 198.6066263874 E A' (1) + 281 167 7.4934030584 203.9058635940 E A' (1) + 282 299 7.4934030584 203.9058635941 E A'' (2) + 283 168 7.4936184499 203.9117246925 A1 A' (1) + 284 169 7.5121606171 204.4162827147 A1 A' (1) + 285 170 7.9351301634 215.9258692060 A1 A' (1) + 286 300 7.9694232553 216.8590316776 E A'' (2) + 287 171 7.9694232554 216.8590316790 E A' (1) + 288 172 8.1436774779 221.6007301370 A1 A' (1) + 289 301 8.9709485808 244.1119212935 A2 A'' (2) + 290 173 9.0271325163 245.6407639037 A1 A' (1) + 291 302 9.0394805154 245.9767700412 E A'' (2) + 292 174 9.0394805154 245.9767700413 E A' (1) + 293 303 9.0756228394 246.9602526772 E A'' (2) + 294 175 9.0756228394 246.9602526772 E A' (1) + 295 176 9.1435969755 248.8099229543 A1 A' (1) + 296 304 9.2165007867 250.7937365136 E A'' (2) + 297 177 9.2165007868 250.7937365147 E A' (1) + 298 305 9.6069148171 261.4174423798 E A'' (2) + 299 178 9.6069148171 261.4174423798 E A' (1) + 300 306 9.8289440449 267.4591648229 A2 A'' (2) + 301 307 9.9338468090 270.3137141568 E A'' (2) + 302 179 9.9338468091 270.3137141579 E A' (1) + 303 180 10.0543374587 273.5924314215 A1 A' (1) + 304 181 10.2007436788 277.5763472078 A1 A' (1) + 305 182 14.5905313739 397.0285432262 E A' (1) + 306 308 14.5905313740 397.0285432263 E A'' (2) + 307 183 14.6356871121 398.2572933296 A1 A' (1) + 308 184 14.8788698623 404.8746323806 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 23.12/ 8.50 seconds. +--executable xvscf finished with status 0 in 8.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150247007 AO integrals were read. + 174863408 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112773382 AO integrals were read. + 131893312 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218876251 AO integrals were read. + 260263716 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3420645 1 155 5.5242910 1 + 2 -31.9189970 1 156 5.5252307 1 + 3 -27.4039663 1 157 5.5260343 1 + 4 -27.3941990 1 158 5.5262553 1 + 5 -20.6605912 1 159 5.8591089 1 + 6 -20.6583566 1 160 5.9194629 1 + 7 -20.6583565 1 161 5.9225130 1 + 8 -11.3846594 1 162 5.9359348 1 + 9 -11.3846569 1 163 6.0885418 1 + 10 -11.3846247 1 164 6.0887505 1 + 11 -4.1205589 1 165 6.7514417 1 + 12 -2.7091276 1 166 6.7600059 1 + 13 -2.6983756 1 167 6.7637117 1 + 14 -1.5069262 1 168 6.7708015 1 + 15 -1.5043766 1 169 6.7748988 1 + 16 -1.5043373 1 170 6.7851722 1 + 17 -0.8402782 1 171 6.8308976 1 + 18 -0.8057544 1 172 6.8841934 1 + 19 -0.8012770 1 173 6.9514673 1 + 20 -0.7076679 1 174 6.9802672 1 + 21 -0.6627184 1 175 7.0080524 1 + 22 -0.6465327 1 176 7.2655444 1 + 23 -0.6406380 1 177 7.2735054 1 + 24 -0.6331180 1 178 7.2852256 1 + 25 -0.6192006 1 179 7.2986597 1 + 26 -0.6001673 1 180 7.4934031 1 + 27 -0.4905931 1 181 7.4936184 1 + 28 -0.3373664 1 182 7.5121606 1 + 29 -27.3941990 2 183 7.9351302 1 + 30 -20.6583565 2 184 7.9694233 1 + 31 -11.3846569 2 185 8.1436775 1 + 32 -2.6983756 2 186 9.0271325 1 + 33 -1.5043766 2 187 9.0394805 1 + 34 -0.8057544 2 188 9.0756228 1 + 35 -0.6627184 2 189 9.1435970 1 + 36 -0.6465327 2 190 9.2165008 1 + 37 -0.6368067 2 191 9.6069148 1 + 38 -0.6331180 2 192 9.9338468 1 + 39 -0.6192006 2 193 10.0543375 1 + 40 -0.4905931 2 194 10.2007437 1 + 41 -0.3373664 2 195 14.5905314 1 + 42 0.0223497 1 196 14.6356871 1 + 43 0.0775494 1 197 14.8788699 1 + 44 0.1019575 1 198 0.1019575 2 + 45 0.1136571 1 199 0.1136571 2 + 46 0.1250601 1 200 0.1385491 2 + 47 0.1516020 1 201 0.1516020 2 + 48 0.1966622 1 202 0.1966622 2 + 49 0.2457273 1 203 0.3354336 2 + 50 0.2818243 1 204 0.3705391 2 + 51 0.3354336 1 205 0.4432547 2 + 52 0.3536812 1 206 0.4854410 2 + 53 0.3688480 1 207 0.5186828 2 + 54 0.3705391 1 208 0.5284960 2 + 55 0.4374299 1 209 0.5625087 2 + 56 0.4432547 1 210 0.6416438 2 + 57 0.4854410 1 211 0.6965880 2 + 58 0.5186828 1 212 0.7649772 2 + 59 0.5236061 1 213 0.8167675 2 + 60 0.5625087 1 214 0.8204770 2 + 61 0.5664552 1 215 0.8575809 2 + 62 0.6416438 1 216 0.8868200 2 + 63 0.6735369 1 217 0.9012358 2 + 64 0.6965880 1 218 0.9507623 2 + 65 0.7111319 1 219 0.9709385 2 + 66 0.7311014 1 220 1.0129767 2 + 67 0.7640066 1 221 1.0964105 2 + 68 0.7649772 1 222 1.1225787 2 + 69 0.8167675 1 223 1.1599636 2 + 70 0.8553135 1 224 1.2363375 2 + 71 0.8575809 1 225 1.3771045 2 + 72 0.8868200 1 226 1.4635160 2 + 73 0.9366041 1 227 1.4653449 2 + 74 0.9507623 1 228 1.6476590 2 + 75 0.9709385 1 229 1.7751089 2 + 76 1.0129767 1 230 1.7911380 2 + 77 1.0313883 1 231 1.8453320 2 + 78 1.0964105 1 232 1.8766129 2 + 79 1.1225787 1 233 1.9206943 2 + 80 1.1273571 1 234 2.1778339 2 + 81 1.2363375 1 235 2.1812861 2 + 82 1.2401144 1 236 2.2439666 2 + 83 1.3155267 1 237 2.3024260 2 + 84 1.3771045 1 238 2.3525004 2 + 85 1.4172762 1 239 2.3913214 2 + 86 1.4635160 1 240 2.4340010 2 + 87 1.4653449 1 241 2.4611355 2 + 88 1.5009950 1 242 2.5068244 2 + 89 1.5158477 1 243 2.5708340 2 + 90 1.6476590 1 244 2.7193294 2 + 91 1.7521973 1 245 2.7576721 2 + 92 1.7911380 1 246 2.7578060 2 + 93 1.8453320 1 247 2.8524595 2 + 94 1.8766129 1 248 2.8971958 2 + 95 1.9097413 1 249 2.9253186 2 + 96 1.9206943 1 250 2.9292428 2 + 97 2.1812861 1 251 2.9762313 2 + 98 2.2383479 1 252 3.0907099 2 + 99 2.2439666 1 253 3.1079356 2 + 100 2.2675422 1 254 3.1599104 2 + 101 2.3024260 1 255 3.2029075 2 + 102 2.3334484 1 256 3.2495808 2 + 103 2.3525004 1 257 3.2832047 2 + 104 2.4238284 1 258 3.3384490 2 + 105 2.4340010 1 259 3.3718530 2 + 106 2.4611355 1 260 3.3801837 2 + 107 2.4706444 1 261 3.4423424 2 + 108 2.5068244 1 262 3.4521146 2 + 109 2.5357473 1 263 3.5474041 2 + 110 2.5708340 1 264 3.7233656 2 + 111 2.7193294 1 265 3.8416942 2 + 112 2.7401771 1 266 3.9403017 2 + 113 2.7578060 1 267 3.9438562 2 + 114 2.8153447 1 268 4.0210588 2 + 115 2.8971958 1 269 4.0978259 2 + 116 2.9292428 1 270 4.6150790 2 + 117 2.9320370 1 271 4.6248410 2 + 118 2.9514388 1 272 4.6595170 2 + 119 2.9762313 1 273 4.6806007 2 + 120 3.0793490 1 274 4.9239795 2 + 121 3.0907099 1 275 4.9932742 2 + 122 3.1599104 1 276 5.4715850 2 + 123 3.2029075 1 277 5.5227275 2 + 124 3.2213827 1 278 5.5250929 2 + 125 3.2616030 1 279 5.5252307 2 + 126 3.2832047 1 280 5.5262553 2 + 127 3.3384490 1 281 5.8591089 2 + 128 3.3718530 1 282 5.9011090 2 + 129 3.3801837 1 283 5.9225130 2 + 130 3.3851153 1 284 5.9359348 2 + 131 3.4521146 1 285 6.0887505 2 + 132 3.4809967 1 286 6.7514417 2 + 133 3.5474041 1 287 6.7523284 2 + 134 3.6346013 1 288 6.7600059 2 + 135 3.7233656 1 289 6.7708015 2 + 136 3.8235614 1 290 6.7748988 2 + 137 3.8416942 1 291 6.8155884 2 + 138 3.8487763 1 292 6.8308976 2 + 139 3.9403017 1 293 6.8841934 2 + 140 3.9438562 1 294 7.0080524 2 + 141 4.0418882 1 295 7.2655444 2 + 142 4.0978259 1 296 7.2852256 2 + 143 4.1300559 1 297 7.2942015 2 + 144 4.6150790 1 298 7.2986597 2 + 145 4.6248410 1 299 7.4934031 2 + 146 4.6256201 1 300 7.9694233 2 + 147 4.6595170 1 301 8.9709486 2 + 148 4.7543995 1 302 9.0394805 2 + 149 4.8665963 1 303 9.0756228 2 + 150 4.9239795 1 304 9.2165008 2 + 151 4.9932742 1 305 9.6069148 2 + 152 5.0217215 1 306 9.8289440 2 + 153 5.2337876 1 307 9.9338468 2 + 154 5.4715850 1 308 14.5905314 2 +------------------------------------------------------------------------ + -261.34206452433455 -31.918997018843299 -27.403966301750110 -27.394198979981553 -20.660591153710438 -20.658356589734300 -20.658356461333206 -11.384659363301543 -11.384656875833731 -11.384624678623508 -4.1205588540229012 -2.7091275557353884 -2.6983755769702333 -1.5069262185417798 -1.5043765679682142 -1.5043372575859559 -0.84027822911364936 -0.80575441880531473 -0.80127696652078695 -0.70766788317750728 -0.66271842089384936 -0.64653265381123082 -0.64063797877554696 -0.63311795063439746 -0.61920060697268076 -0.60016726191307423 -0.49059312307825820 -0.33736642522454741 -27.394198979980001 -20.658356461333742 -11.384656875833905 -2.6983755769705269 -1.5043765679684604 -0.80575441880530396 -0.66271842089409505 -0.64653265381101088 -0.63680673860348636 -0.63311795063446497 -0.61920060697283663 -0.49059312307862812 -0.33736642522306087 2.2349733963300977E-002 7.7549436183946149E-002 0.10195751002911445 0.11365712445723969 0.12506011715058873 0.15160202710419382 0.19666222370776343 0.24572730762666820 0.28182428786493247 0.33543356785215117 0.35368115680678130 0.36884798551311682 0.37053908544203890 0.43742990180033575 0.44325471882823675 0.48544103203764877 0.51868276249732881 0.52360611802077739 0.56250869947315951 0.56645518728230015 0.64164382549226273 0.67353691704911378 0.69658797981179243 0.71113185930809564 0.73110142172543113 0.76400659900137180 0.76497722021836412 0.81676748229579477 0.85531345788669855 0.85758088034820323 0.88681997430915127 0.93660414843201911 0.95076234193321463 0.97093854482741748 1.0129767078732699 1.0313882567504720 1.0964104979844920 1.1225787493299579 1.1273570894033400 1.2363375426015710 1.2401144112330786 1.3155266721753172 1.3771045368283956 1.4172761736905519 1.4635159732368070 1.4653448720378828 1.5009949702816130 1.5158476646556813 1.6476590290539110 1.7521972693472387 1.7911379828295959 1.8453319576078242 1.8766129338401789 1.9097412832844964 1.9206943308317501 2.1812861165885482 2.2383478814307782 2.2439665670057636 2.2675422284291207 2.3024259713895701 2.3334484200109280 2.3525004129152527 2.4238284103175571 2.4340009535507829 2.4611355163611219 2.4706444220357549 2.5068244269876852 2.5357472965759618 2.5708339835644676 2.7193294446032148 2.7401771343428827 2.7578059968890414 2.8153446722252959 2.8971957713694696 2.9292428274936313 2.9320369654900342 2.9514387797344028 2.9762312709029430 3.0793489984594413 3.0907099374516460 3.1599104094492994 3.2029075334074997 3.2213826599228734 3.2616030444746653 3.2832046972912963 3.3384490059878806 3.3718530094818355 3.3801836975090249 3.3851153375168139 3.4521145551996515 3.4809967267067083 3.5474040850228805 3.6346012515832906 3.7233656091381429 3.8235614412595682 3.8416942456270600 3.8487762808725168 3.9403017390452546 3.9438562120664660 4.0418882137216459 4.0978259033596176 4.1300559045830543 4.6150790178757921 4.6248410252429837 4.6256201418334273 4.6595170325095783 4.7543995012334017 4.8665962537173222 4.9239794550709464 4.9932742396336662 5.0217215014452021 5.2337875761126762 5.4715850009317837 5.5242910250075807 5.5252306633811505 5.5260343082964152 5.5262553001904111 5.8591089154396840 5.9194629266388201 5.9225130073568302 5.9359348149311666 6.0885417982877410 6.0887505050451551 6.7514416729357691 6.7600059040013480 6.7637116786380194 6.7708014987196234 6.7748987912336851 6.7851722193070128 6.8308976358022040 6.8841933911543522 6.9514672899183321 6.9802672480916748 7.0080523986862922 7.2655443673481113 7.2735053860931780 7.2852256165978577 7.2986596626819251 7.4934030584420830 7.4936184498611249 7.5121606171157538 7.9351301634295339 7.9694232553795912 8.1436774778987058 9.0271325163011102 9.0394805153956259 9.0756228394167096 9.1435969754601167 9.2165007867502506 9.6069148171204652 9.9338468090505891 10.054337458694777 10.200743678755797 14.590531373946298 14.635687112091542 14.878869862258757 0.10195751002939590 0.11365712445741701 0.13854912699675925 0.15160202710213255 0.19666222370371553 0.33543356774502037 0.37053908543989306 0.44325471873146810 0.48544103204998718 0.51868276249235346 0.52849600503761995 0.56250869946981119 0.64164382505744710 0.69658797974449160 0.76497722020525316 0.81676748229952023 0.82047703882322121 0.85758088035000657 0.88681997429359505 0.90123584888345365 0.95076234192665687 0.97093854479541275 1.0129767077510679 1.0964104976944091 1.1225787492486152 1.1599636092376278 1.2363375414959723 1.3771045367796004 1.4635159732352063 1.4653448720356987 1.6476590290415221 1.7751088586411425 1.7911379828295384 1.8453319575997149 1.8766129338350301 1.9206943308206894 2.1778338778816293 2.1812861164774207 2.2439665669842026 2.3024259713911754 2.3525004129150475 2.3913214392459055 2.4340009535136322 2.4611355163549407 2.5068244269550188 2.5708339834520881 2.7193294445877867 2.7576720826229919 2.7578059967819564 2.8524594980999169 2.8971957713670387 2.9253186068667514 2.9292428274560360 2.9762312708956946 3.0907099374515914 3.1079355998846814 3.1599104094375488 3.2029075333796850 3.2495807747711103 3.2832046972786997 3.3384490059816447 3.3718530093363652 3.3801836974883068 3.4423424118299772 3.4521145551857217 3.5474040849927748 3.7233656081919602 3.8416942455080929 3.9403017390387052 3.9438562120516205 4.0210587581687616 4.0978259033564504 4.6150790178505900 4.6248410252441881 4.6595170324869244 4.6806006928486026 4.9239794547972613 4.9932742396259480 5.4715850008897462 5.5227275227958170 5.5250928643370383 5.5252306633813788 5.5262553001903258 5.8591089154365399 5.9011089616273278 5.9225130073562982 5.9359348149293814 6.0887505050049215 6.7514416729356475 6.7523283714356479 6.7600059040011624 6.7708014987192646 6.7748987912275505 6.8155884035991141 6.8308976358028399 6.8841933911532642 7.0080523986399168 7.2655443673442246 7.2852256165955920 7.2942015435463876 7.2986596626709330 7.4934030584446951 7.9694232553295432 8.9709485807886633 9.0394805153938105 9.0756228394164218 9.2165007867111761 9.6069148171198115 9.8289440448975096 9.9338468090076226 14.590531373951467 + @CHECKOUT-I, Total execution time (CPU/WALL): 2606.77/ 724.09 seconds. +--executable xvtran finished with status 0 in 724.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320356764 + PPPH 196196653 + PPHH 30061990 + PHPH 15471939 + PHHH 4744810 + HHHH 188280 + + TOTAL 567020436 + @CHECKOUT-I, Total execution time (CPU/WALL): 78.40/ 74.16 seconds. +--executable xintprc finished with status 0 in 74.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.57/ 13.65 seconds. +--executable xfillfc finished with status 0 in 13.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00125 2.00125 2.00079 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98047 1.98033 1.98033 1.98021 1.96124 1.96116 1.96116 + 1.95997 1.94988 1.93897 1.93897 1.93819 1.93819 1.93611 1.93490 + 1.93490 1.93129 1.92999 1.92999 1.91382 1.90389 1.90389 1.87470 + 1.87470 0.12016 0.12016 0.10219 0.10219 0.08526 0.07812 0.06825 + 0.06627 0.06627 0.02748 0.02613 0.02613 0.02387 0.02341 0.02341 + 0.02094 0.01784 0.01784 0.01312 0.01284 0.01284 0.01244 0.01224 + 0.01038 0.01012 0.01012 0.00925 0.00923 0.00923 0.00904 0.00904 + 0.00868 0.00868 0.00865 0.00865 0.00847 0.00801 0.00799 0.00793 + 0.00793 0.00742 0.00709 0.00706 0.00706 0.00696 0.00696 0.00658 + 0.00658 0.00593 0.00593 0.00542 0.00542 0.00535 0.00500 0.00446 + 0.00446 0.00421 0.00387 0.00387 0.00335 0.00335 0.00330 0.00307 + 0.00307 0.00305 0.00294 0.00274 0.00274 0.00253 0.00242 0.00242 + 0.00225 0.00225 0.00225 0.00211 0.00211 0.00183 0.00173 0.00159 + 0.00159 0.00156 0.00156 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00116 0.00115 0.00108 0.00108 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00077 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00041 0.00041 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2517.00/ 424.22 seconds. +--executable xdens finished with status 0 in 425.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 152.68/ 141.49 seconds. +--executable xanti finished with status 0 in 141.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2663.20/ 89.42 seconds. +--executable xbcktrn finished with status 0 in 89.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.4061628990 + FE#1 y -0.0000000001 + C #2 x 1.2248515878 + C #2 y 0.0000000000 + C #3 x 0.1727149516 + C #3 y 1.3441663650 + C #3 z -2.3281644380 + C #4 x 0.0863574758 + C #4 y -1.3441663649 + O #5 x -1.6064534445 + O #5 y -0.0000000000 + O #6 x -0.1890889799 + O #6 y -1.6199782017 + O #6 z 2.8058845526 + O #7 x -0.0945444899 + O #7 y 1.6199782016 + + + FE#1 0.4061628990 -0.0000000001 0.0000000000 + C #2 1.2248515878 0.0000000000 0.0000000000 + C #3 1 0.0863574758 0.6720831825 -1.1640822190 + C #3 2 0.0863574758 0.6720831825 1.1640822190 + C #4 0.0863574758 -1.3441663649 0.0000000000 + O #5 -1.6064534445 -0.0000000000 0.0000000000 + O #6 1 -0.0945444899 -0.8099891008 1.4029422763 + O #6 2 -0.0945444899 -0.8099891008 -1.4029422763 + O #7 -0.0945444899 1.6199782016 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -47.6899555275 + FE#1 y 0.0000000051 + C #2 x 9.5515317275 + C #2 y -0.0000000001 + C #3 x -11.3522539499 + C #3 y 6.9638071588 + C #3 z -12.0616678214 + C #4 x -5.6761269745 + C #4 y -6.9638071654 + O #5 x 56.4157892352 + O #5 y 0.0000000000 + O #6 x -0.8326563404 + O #6 y 53.4903149793 + O #6 z -92.6479432580 + O #7 x -0.4163281705 + O #7 y -53.4903149776 + + + FE#1 -47.6899555275 0.0000000051 0.0000000000 + C #2 9.5515317275 -0.0000000001 0.0000000000 + C #3 1 -5.6761269749 3.4819035794 -6.0308339107 + C #3 2 -5.6761269749 3.4819035794 6.0308339107 + C #4 -5.6761269745 -6.9638071654 0.0000000000 + O #5 56.4157892352 0.0000000000 0.0000000000 + O #6 1 -0.4163281702 26.7451574897 -46.3239716290 + O #6 2 -0.4163281702 26.7451574897 46.3239716290 + O #7 -0.4163281705 -53.4903149776 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2412060651 + FE#1 y -0.0000000001 + C #2 x 0.4786986290 + C #2 y 0.0000000000 + C #3 x 0.0838710355 + C #3 y 0.5036224752 + C #3 z -0.8722997148 + C #4 x 0.0419355177 + C #4 y -0.5036224750 + O #5 x -0.7158595842 + O #5 y 0.0000000000 + O #6 x -0.0865677755 + O #6 y -0.7139514003 + O #6 z 1.2366000994 + O #7 x -0.0432838877 + O #7 y 0.7139514002 + + + FE#1 0.2412060651 -0.0000000001 0.0000000000 + C #2 0.4786986290 0.0000000000 0.0000000000 + C #3 1 0.0419355178 0.2518112376 -0.4361498574 + C #3 2 0.0419355178 0.2518112376 0.4361498574 + C #4 0.0419355177 -0.5036224750 0.0000000000 + O #5 -0.7158595842 0.0000000000 0.0000000000 + O #6 1 -0.0432838878 -0.3569757001 0.6183000497 + O #6 2 -0.0432838878 -0.3569757001 -0.6183000497 + O #7 -0.0432838877 0.7139514002 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.06217605 -5.24152960 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.86 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 25.8513071195 + FE#1 y -0.0000000049 + C #2 x -2.1769457830 + C #2 y 0.0000000001 + C #3 x 5.5149679069 + C #3 y -1.3871269611 + C #3 z 2.4025743813 + C #4 x 2.7574839530 + C #4 y 1.3871269674 + O #5 x -31.9787761420 + O #5 y -0.0000000000 + O #6 x 0.0213086301 + O #6 y -30.1523214316 + O #6 z 52.2253526866 + O #7 x 0.0106543154 + O #7 y 30.1523214301 + + + FE#1 25.8513071195 -0.0000000049 0.0000000000 + C #2 -2.1769457830 0.0000000001 0.0000000000 + C #3 1 2.7574839535 -0.6935634806 1.2012871906 + C #3 2 2.7574839535 -0.6935634806 -1.2012871906 + C #4 2.7574839530 1.3871269674 0.0000000000 + O #5 -31.9787761420 -0.0000000000 0.0000000000 + O #6 1 0.0106543151 -15.0761607158 26.1126763433 + O #6 2 0.0106543151 -15.0761607158 -26.1126763433 + O #7 0.0106543154 30.1523214301 0.0000000000 + + + Evaluation of 2e integral derivatives required 3787.08 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0018481158 + FE#1 y -0.0000000000 + C #2 x 0.0021450385 + C #2 y 0.0000000000 + C #3 x 0.0007656757 + C #3 y 0.0005757663 + C #3 z -0.0009972566 + C #4 x 0.0003828379 + C #4 y -0.0005757663 + O #5 x -0.0016312069 + O #5 y -0.0000000000 + O #6 x 0.0001238471 + O #6 y 0.0004110100 + O #6 z -0.0007118902 + O #7 x 0.0000619236 + O #7 y -0.0004110100 + + + FE#1 -0.0018481158 -0.0000000000 0.0000000000 + C #2 0.0021450385 0.0000000000 0.0000000000 + C #3 1 0.0003828379 0.0002878832 -0.0004986283 + C #3 2 0.0003828379 0.0002878832 0.0004986283 + C #4 0.0003828379 -0.0005757663 0.0000000000 + O #5 -0.0016312069 -0.0000000000 0.0000000000 + O #6 1 0.0000619236 0.0002055050 -0.0003559451 + O #6 2 0.0000619236 0.0002055050 0.0003559451 + O #7 0.0000619236 -0.0004110100 0.0000000000 + + + Molecular gradient norm 0.373E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.52352192 -1.33066023 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3791.91/ 516.59 seconds. +--executable xvdint finished with status 0 in 517.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.001848115838239 -0.000000000000564 0.000000000000000 + 0.002145038520961 0.000000000000181 0.000000000000000 + 0.000382837855630 0.000287883171417 -0.000498628279455 + 0.000382837855630 0.000287883171417 0.000498628279455 + 0.000382837855434 -0.000575766342715 0.000000000000000 + -0.001631206941686 -0.000000000000099 0.000000000000000 + 0.000061923564052 0.000205505002526 -0.000355945104839 + 0.000061923564052 0.000205505002526 0.000355945104839 + 0.000061923564074 -0.000411010004455 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .33711E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.303379094174230 0.002145038520971 + [rFeCE] 3.472378398671058 0.000572077937439 + [aCAxC] 1.580362045382369 -0.001011315993879 + [rFeCE] 3.472378398671058 0.000572077937439 + [aCAxC] 1.580362045382369 -0.001011315993879 + [dC ] 2.094395102393195 -0.000000000000000 + [rFeCE] 3.472378398671058 0.000572077937439 + [aCAxC] 1.580362045382369 -0.001011315993879 + [dnC ] -2.094395102393195 0.000000000001990 + [rFeOA] 5.479386842432799 -0.001631206941676 + [aCAxC] 1.580362045382369 -0.001011315993879 + [d0 ] 0.000000000000000 -0.000000000000111 + [rFeOE] 5.641383207011549 0.000412013808135 + [aCAxO] 1.553604239227597 -0.000309422202722 + [d0 ] 0.000000000000000 -0.000000000000111 + [rFeOE] 5.641383207011550 0.000412013808135 + [aCAxO] 1.553604239227597 -0.000309422202722 + [d0 ] 0.000000000000000 -0.000000000000111 + [rFeOE] 5.641383207011550 0.000412013808135 + [aCAxO] 1.553604239227597 -0.000309422202722 + [d0 ] -0.000000000000000 -0.000000000000111 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.670105 0.017469 -0.144269 -0.904133 -0.259098 + rFeCE 0.017469 1.450120 -0.270860 -0.396628 -0.912729 + aCAxC -0.144269 -0.270860 1.059442 0.090620 0.156029 + rFeOA -0.904133 -0.396628 0.090620 1.490799 -0.178360 + rFeOE -0.259098 -0.912729 0.156029 -0.178360 1.318114 + aCAxO -0.079229 0.218381 -0.640950 0.006103 -0.204851 + + aCAxO + rFeCA -0.079229 + rFeCE 0.218381 + aCAxC -0.640950 + rFeOA 0.006103 + rFeOE -0.204851 + aCAxO 0.597140 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.310561 0.219809 0.568429 0.045600 0.501789 + rFeCE 0.352844 0.420293 -0.439048 0.227920 -0.451637 + aCAxC 0.421848 -0.375859 -0.097227 0.759622 0.194484 + rFeOA 0.319391 0.365161 0.550122 0.040184 -0.468609 + rFeOE 0.411188 0.395092 -0.414063 -0.333727 0.486337 + aCAxO 0.574466 -0.586794 0.024286 -0.505925 -0.224254 + + 6 + rFeCA 0.527497 + rFeCE 0.500168 + aCAxC -0.237639 + rFeOA -0.490716 + rFeOE -0.394312 + aCAxO 0.137194 + The eigenvalues of the Hessian matrix: + 0.07454 0.19398 0.99162 1.33264 2.22710 2.76583 + Gradients along Hessian eigenvectors: + -0.00037 0.00165 -0.00022 -0.00125 0.00147 0.00255 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00556. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0021450385 -0.0005084369 1.7480729270 1.7475644901 + rFeCE 0.0005720779 -0.0005677626 1.8375035072 1.8369357446 + aCAxC -0.0010113160 0.1743055734 90.5480753031 90.7223808764 + rFeOA -0.0016312069 -0.0003080750 2.8995666325 2.8992585575 + rFeOE 0.0004120138 -0.0005082616 2.9852914164 2.9847831549 + aCAxO -0.0003094222 0.2453092128 89.0149659414 89.2602751542 +-------------------------------------------------------------------------- + Minimum force: 0.000309422 / RMS force: 0.001216385 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0307128963 0.0403489567 0.0403489567 + Rotational constants (in MHz): + 920.7495959953 1209.6314612326 1209.6314612326 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.76932394 -0.00000000 0.00000000 + C 6 2.53309435 -0.00000000 0.00000000 + C 6 -0.81308874 1.73551479 -3.00599980 + C 6 -0.81308874 -3.47102959 -0.00000000 + C 6 -0.81308874 1.73551479 3.00599980 + O 8 4.70948072 -0.00000000 0.00000000 + O 8 -0.69650453 2.81997633 -4.88434227 + O 8 -0.69650453 -5.63995265 -0.00000000 + O 8 -0.69650453 2.81997633 4.88434227 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74756 0.00000 + C [ 3] 1.83694 2.55133 0.00000 + C [ 4] 1.83694 2.55133 3.18141 0.00000 + C [ 5] 1.83694 2.55133 3.18141 3.18141 0.00000 + O [ 6] 2.89926 1.15169 3.45171 3.45171 3.45171 + O [ 7] 2.98478 3.43922 1.14940 4.21509 4.21509 + O [ 8] 2.98478 3.43922 4.21509 1.14940 4.21509 + O [ 9] 2.98478 3.43922 4.21509 4.21509 1.14940 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.13415 0.00000 + O [ 8] 4.13415 5.16937 0.00000 + O [ 9] 4.13415 5.16937 5.16937 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0307128963 0.0403489567 0.0403489567 + Rotational constants (in MHz): + 920.7495959953 1209.6314612326 1209.6314612326 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.04/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.769323942403334 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 583.9889378800 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.16/ 0.17 SECONDS. + @TWOEL-I, 150166731 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 218731958 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 112710931 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 481609620. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4389.40/ 189.06 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4390.67/ 189.36 seconds. +--executable xvmol finished with status 0 in 189.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.39/ 0.12 seconds. +--executable xvmol2ja finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.349184244171738 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.348377987168533 0.1048474036D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.348304944390293 0.2504605329D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.348301076110147 0.3412627095D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.348303940565529 0.1195223723D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.348304439227377 0.8600263351D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.348304564416594 0.8019678638D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.348304590250791 0.4818882132D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.348304595888749 0.1439780083D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.348304596484468 0.2859094137D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.348304596987418 0.5268157623D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.348304597064725 0.2109695593D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.348304597074730 0.1041824171D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.348304597095193 0.1718182682D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.348304597072911 0.4531413001D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.348304597096558 0.1679482046D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.348304597069728 0.6101885086D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.348304597061542 0.3824379342D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.348304597113838 0.1900545259D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.348304597064271 0.8575649746D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.348304597091101 0.5505332351D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.348304597077004 0.4211926630D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.348304597109745 0.6632480742D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.348304597064271 0.6268100794D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.348304597068363 0.1993769727D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000441 + E(SCF)= -1713.348304597077913 0.8277994290D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3421801960 -7111.4822639053 A1 A' (1) + 2 2 -31.9191845788 -868.5651693887 A1 A' (1) + 3 3 -27.4041474243 -745.7047623127 A1 A' (1) + 4 185 -27.3943742526 -745.4388207913 E A'' (2) + 5 4 -27.3943742526 -745.4388207913 E A' (1) + 6 5 -20.6604381000 -562.1991023521 A1 A' (1) + 7 6 -20.6584254617 -562.1443356790 A' (1) + 8 7 -20.6584253368 -562.1443322787 A' (1) + 9 186 -20.6584253368 -562.1443322787 A'' (2) + 10 8 -11.3846516853 -309.7921218849 A' (1) + 11 9 -11.3846496399 -309.7920662266 A' (1) + 12 187 -11.3846496399 -309.7920662266 A'' (2) + 13 10 -11.3845420617 -309.7891388749 A1 A' (1) + 14 11 -4.1207483298 -112.1312626968 A1 A' (1) + 15 12 -2.7093011820 -73.7238332081 A1 A' (1) + 16 13 -2.6985577675 -73.4314900390 E A' (1) + 17 188 -2.6985577675 -73.4314900390 E A'' (2) + 18 14 -1.5066809405 -40.9988727339 A1 A' (1) + 19 15 -1.5044934710 -40.9393486621 E A' (1) + 20 189 -1.5044934710 -40.9393486621 E A'' (2) + 21 16 -1.5044149363 -40.9372116243 A1 A' (1) + 22 17 -0.8400942088 -22.8601256091 A1 A' (1) + 23 18 -0.8058031521 -21.9270185164 E A' (1) + 24 190 -0.8058031521 -21.9270185164 E A'' (2) + 25 19 -0.8013079537 -21.8046979501 A1 A' (1) + 26 20 -0.7075258340 -19.2527567334 A1 A' (1) + 27 21 -0.6624188340 -18.0253328621 E A' (1) + 28 191 -0.6624188340 -18.0253328621 E A'' (2) + 29 192 -0.6466496440 -17.5962313885 E A'' (2) + 30 22 -0.6466496440 -17.5962313885 E A' (1) + 31 23 -0.6407435743 -17.4355190621 A1 A' (1) + 32 193 -0.6369090699 -17.3311768918 A2 A'' (2) + 33 24 -0.6333359755 -17.2339480507 E A' (1) + 34 194 -0.6333359755 -17.2339480507 E A'' (2) + 35 25 -0.6192636255 -16.8510199382 E A' (1) + 36 195 -0.6192636255 -16.8510199382 E A'' (2) + 37 26 -0.6005094171 -16.3406919837 A1 A' (1) + 38 196 -0.4907723539 -13.3545946841 E A'' (2) + 39 27 -0.4907723539 -13.3545946841 E A' (1) + 40 197 -0.3374243456 -9.1817832361 E A'' (2) + 41 28 -0.3374243456 -9.1817832360 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0222304794 0.6049220985 A1 A' (1) + 43 30 0.0773260462 2.1041486886 A1 A' (1) + 44 31 0.1021008541 2.7783054865 E A' (1) + 45 198 0.1021008541 2.7783054866 E A'' (2) + 46 32 0.1137819617 3.0961645845 E A' (1) + 47 199 0.1137819617 3.0961645845 E A'' (2) + 48 33 0.1249117352 3.3990211189 A1 A' (1) + 49 200 0.1385845087 3.7710761993 A2 A'' (2) + 50 34 0.1516693755 4.1271335273 E A' (1) + 51 201 0.1516693755 4.1271335275 E A'' (2) + 52 35 0.1962268454 5.3396039245 E A' (1) + 53 202 0.1962268454 5.3396039246 E A'' (2) + 54 36 0.2461401401 6.6978137230 A1 A' (1) + 55 37 0.2815703391 7.6619184516 A1 A' (1) + 56 38 0.3352360606 9.1222369747 E A' (1) + 57 203 0.3352360607 9.1222369782 E A'' (2) + 58 39 0.3536789737 9.6240941526 A1 A' (1) + 59 40 0.3694112758 10.0521918594 A1 A' (1) + 60 41 0.3709918636 10.0952018394 E A' (1) + 61 204 0.3709918636 10.0952018394 E A'' (2) + 62 42 0.4373366497 11.9005352503 A1 A' (1) + 63 43 0.4433282533 12.0635750726 E A' (1) + 64 205 0.4433282534 12.0635750765 E A'' (2) + 65 44 0.4852572888 13.2045221325 E A' (1) + 66 206 0.4852572888 13.2045221333 E A'' (2) + 67 45 0.5188517914 14.1186750243 E A' (1) + 68 207 0.5188517914 14.1186750244 E A'' (2) + 69 46 0.5238650947 14.2550939422 A1 A' (1) + 70 208 0.5284986079 14.3811782470 A2 A'' (2) + 71 47 0.5625755705 15.3084595396 E A' (1) + 72 209 0.5625755705 15.3084595398 E A'' (2) + 73 48 0.5663804338 15.4119951348 A1 A' (1) + 74 49 0.6422278493 17.4759082373 E A' (1) + 75 210 0.6422278499 17.4759082541 E A'' (2) + 76 50 0.6730093749 18.3135161330 A1 A' (1) + 77 51 0.6964446357 18.9512219981 E A' (1) + 78 211 0.6964446357 18.9512219992 E A'' (2) + 79 52 0.7115435445 19.3620841956 A1 A' (1) + 80 53 0.7308112915 19.8863862467 A1 A' (1) + 81 54 0.7635340855 20.7768187400 A1 A' (1) + 82 55 0.7653180249 20.8253621976 E A' (1) + 83 212 0.7653180249 20.8253621978 E A'' (2) + 84 56 0.8164282283 22.2161415393 E A' (1) + 85 213 0.8164282283 22.2161415397 E A'' (2) + 86 214 0.8205295304 22.3277436440 A2 A'' (2) + 87 57 0.8567353619 23.3129544037 A1 A' (1) + 88 58 0.8576016053 23.3365260860 E A' (1) + 89 215 0.8576016053 23.3365260861 E A'' (2) + 90 59 0.8866637536 24.1273473453 E A' (1) + 91 216 0.8866637536 24.1273473458 E A'' (2) + 92 217 0.9012098957 24.5231679966 A2 A'' (2) + 93 60 0.9358805429 25.4666042688 A1 A' (1) + 94 61 0.9509589299 25.8769080381 E A' (1) + 95 218 0.9509589299 25.8769080384 E A'' (2) + 96 62 0.9709381003 26.4205689041 E A' (1) + 97 219 0.9709381003 26.4205689061 E A'' (2) + 98 63 1.0152170617 27.6254606997 E A' (1) + 99 220 1.0152170618 27.6254607038 E A'' (2) + 100 64 1.0324233092 28.0936664973 A1 A' (1) + 101 65 1.0962500856 29.8304813828 E A' (1) + 102 221 1.0962500864 29.8304814025 E A'' (2) + 103 66 1.1220537066 30.5326336054 E A' (1) + 104 222 1.1220537067 30.5326336094 E A'' (2) + 105 67 1.1279738519 30.6937289495 A1 A' (1) + 106 223 1.1604179503 31.5765777495 A2 A'' (2) + 107 68 1.2362461874 33.6399689816 E A' (1) + 108 224 1.2362461885 33.6399690115 E A'' (2) + 109 69 1.2391878876 33.7200167134 A1 A' (1) + 110 70 1.3157586317 35.8036125887 A1 A' (1) + 111 71 1.3753977627 37.4264758483 E A' (1) + 112 225 1.3753977628 37.4264758501 E A'' (2) + 113 72 1.4176477442 38.5761562924 A1 A' (1) + 114 73 1.4646489525 39.8551241920 E A' (1) + 115 226 1.4646489525 39.8551241924 E A'' (2) + 116 74 1.4661548634 39.8961021120 E A' (1) + 117 227 1.4661548634 39.8961021122 E A'' (2) + 118 75 1.5003510142 40.8266266833 A1 A' (1) + 119 76 1.5140407131 41.1991423271 A1 A' (1) + 120 77 1.6470779732 44.8192702181 E A' (1) + 121 228 1.6470779732 44.8192702185 E A'' (2) + 122 78 1.7521352709 47.6780246260 A1 A' (1) + 123 229 1.7751048517 48.3030586961 A2 A'' (2) + 124 79 1.7909813098 48.7350790834 E A' (1) + 125 230 1.7909813098 48.7350790834 E A'' (2) + 126 80 1.8453557713 50.2146834030 E A' (1) + 127 231 1.8453557713 50.2146834033 E A'' (2) + 128 81 1.8759321904 51.0467100655 E A' (1) + 129 232 1.8759321904 51.0467100660 E A'' (2) + 130 82 1.9098364785 51.9692926485 A1 A' (1) + 131 83 1.9219584096 52.2991471632 E A' (1) + 132 233 1.9219584096 52.2991471638 E A'' (2) + 133 234 2.1780766347 59.2684783805 A2 A'' (2) + 134 84 2.1818579519 59.3713732530 E A' (1) + 135 235 2.1818579519 59.3713732546 E A'' (2) + 136 85 2.2389712313 60.9255045955 A1 A' (1) + 137 86 2.2438470769 61.0581830993 E A' (1) + 138 236 2.2438470769 61.0581830996 E A'' (2) + 139 87 2.2671360275 61.6919076644 A1 A' (1) + 140 88 2.3021800529 62.6455040766 E A' (1) + 141 237 2.3021800529 62.6455040766 E A'' (2) + 142 89 2.3335276684 63.4985160590 A1 A' (1) + 143 90 2.3520583151 64.0027605900 E A' (1) + 144 238 2.3520583151 64.0027605904 E A'' (2) + 145 239 2.3912794964 65.0700231937 A2 A'' (2) + 146 91 2.4231825400 65.9381491431 A1 A' (1) + 147 92 2.4344292853 66.2441886414 E A' (1) + 148 240 2.4344292853 66.2441886435 E A'' (2) + 149 93 2.4626589166 67.0123559632 E A' (1) + 150 241 2.4626589166 67.0123559635 E A'' (2) + 151 94 2.4711128668 67.2423996427 A1 A' (1) + 152 95 2.5074380160 68.2308572042 E A' (1) + 153 242 2.5074380160 68.2308572048 E A'' (2) + 154 96 2.5365427760 69.0228379874 A1 A' (1) + 155 97 2.5699022412 69.9305951870 E A' (1) + 156 243 2.5699022413 69.9305951890 E A'' (2) + 157 98 2.7211426356 74.0460555434 E A' (1) + 158 244 2.7211426356 74.0460555436 E A'' (2) + 159 99 2.7402160689 74.5650700484 A1 A' (1) + 160 245 2.7579307530 75.0471111118 A2 A'' (2) + 161 100 2.7580934425 75.0515381168 E A' (1) + 162 246 2.7580934426 75.0515381191 E A'' (2) + 163 101 2.8147102106 76.5921587010 A1 A' (1) + 164 247 2.8535195908 77.6482156240 A2 A'' (2) + 165 102 2.8970919051 78.8338785747 E A' (1) + 166 248 2.8970919051 78.8338785747 E A'' (2) + 167 249 2.9246544043 79.5838923078 A2 A'' (2) + 168 103 2.9291964467 79.7074875656 E A' (1) + 169 250 2.9291964468 79.7074875670 E A'' (2) + 170 104 2.9310961102 79.7591800375 A1 A' (1) + 171 105 2.9506654337 80.2916884007 A1 A' (1) + 172 106 2.9763366698 80.9902382491 E A' (1) + 173 251 2.9763366698 80.9902382497 E A'' (2) + 174 107 3.0802571796 83.8180590843 A1 A' (1) + 175 108 3.0908131518 84.1053016911 E A' 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3.4796796106 94.6868959922 A1 A' (1) + 198 120 3.5467077283 96.5108238038 E A' (1) + 199 263 3.5467077284 96.5108238045 E A'' (2) + 200 121 3.6350565325 98.9149169877 A1 A' (1) + 201 122 3.7230300448 101.3087979577 E A' (1) + 202 264 3.7230300456 101.3087979808 E A'' (2) + 203 123 3.8213204864 103.9834168507 A1 A' (1) + 204 124 3.8422201802 104.5521264303 E A' (1) + 205 265 3.8422201803 104.5521264325 E A'' (2) + 206 125 3.8479195203 104.7072133580 A1 A' (1) + 207 126 3.9400796695 107.2150185137 E A' (1) + 208 266 3.9400796695 107.2150185139 E A'' (2) + 209 127 3.9448225963 107.3440801118 E A' (1) + 210 267 3.9448225963 107.3440801119 E A'' (2) + 211 268 4.0218237121 109.4393869984 A2 A'' (2) + 212 128 4.0424982681 110.0019702670 A1 A' (1) + 213 129 4.0980775536 111.5143595135 E A' (1) + 214 269 4.0980775536 111.5143595136 E A'' (2) + 215 130 4.1299995200 112.3830003803 A1 A' (1) + 216 131 4.6145928586 125.5694555097 E A' (1) + 217 270 4.6145928586 125.5694555102 E A'' (2) + 218 132 4.6243617457 125.8352804412 E A' (1) + 219 271 4.6243617457 125.8352804413 E A'' (2) + 220 133 4.6255283127 125.8670243435 A1 A' (1) + 221 134 4.6595748581 126.7934779444 E A' (1) + 222 272 4.6595748581 126.7934779449 E A'' (2) + 223 273 4.6812577513 127.3834994654 A2 A'' (2) + 224 135 4.7544182083 129.3742967106 A1 A' (1) + 225 136 4.8664290105 132.4222655928 A1 A' (1) + 226 137 4.9243040932 133.9971266594 E A' (1) + 227 274 4.9243040935 133.9971266665 E A'' (2) + 228 138 4.9945256688 135.9079528750 E A' (1) + 229 275 4.9945256688 135.9079528753 E A'' (2) + 230 139 5.0222595899 136.6626312361 A1 A' (1) + 231 140 5.2345251988 142.4386721023 A1 A' (1) + 232 141 5.4727088954 148.9199799885 E A' (1) + 233 276 5.4727088954 148.9199799890 E A'' (2) + 234 277 5.5228431959 150.2842036609 A2 A'' (2) + 235 142 5.5244082543 150.3267910659 A1 A' (1) + 236 278 5.5250464985 150.3441585741 A2 A'' (2) + 237 279 5.5251611367 150.3472780374 E A'' (2) + 238 143 5.5251611367 150.3472780374 E A' (1) + 239 144 5.5259768642 150.3694751113 A1 A' (1) + 240 280 5.5261911548 150.3753062554 E A'' (2) + 241 145 5.5261911548 150.3753062554 E A' (1) + 242 146 5.8592233510 159.4375730312 E A' (1) + 243 281 5.8592233510 159.4375730313 E A'' (2) + 244 282 5.9011015779 160.5771375192 A2 A'' (2) + 245 147 5.9199823186 161.0909085939 A1 A' (1) + 246 148 5.9222673635 161.1530878257 E A' (1) + 247 283 5.9222673635 161.1530878258 E A'' (2) + 248 284 5.9359900404 161.5265008473 E A'' (2) + 249 149 5.9359900404 161.5265008473 E A' (1) + 250 150 6.0903101644 165.7257649086 A1 A' (1) + 251 151 6.0904344215 165.7291461160 E A' (1) + 252 285 6.0904344215 165.7291461166 E A'' (2) + 253 152 6.7515849679 183.7199671203 E A' (1) + 254 286 6.7515849679 183.7199671203 E A'' (2) + 255 287 6.7522718631 183.7386584884 A2 A'' (2) + 256 288 6.7599266205 183.9469550263 E A'' (2) + 257 153 6.7599266205 183.9469550263 E A' (1) + 258 154 6.7637598230 184.0512617702 A1 A' (1) + 259 155 6.7706537644 184.2388554520 E A' (1) + 260 289 6.7706537644 184.2388554521 E A'' (2) + 261 156 6.7749412499 184.3555238628 E A' (1) + 262 290 6.7749412499 184.3555238629 E A'' (2) + 263 157 6.7856205670 184.6461228554 A1 A' (1) + 264 291 6.8162609514 185.4798901022 A2 A'' (2) + 265 292 6.8315182986 185.8950636262 E A'' (2) + 266 158 6.8315182986 185.8950636262 E A' (1) + 267 159 6.8850815247 187.3525931082 E A' (1) + 268 293 6.8850815247 187.3525931082 E A'' (2) + 269 160 6.9513843375 189.1567843671 A1 A' (1) + 270 161 6.9800063199 189.9356281049 A1 A' (1) + 271 162 7.0080421861 190.6985228096 E A' (1) + 272 294 7.0080421861 190.6985228101 E A'' (2) + 273 295 7.2654124365 197.7019233698 E A'' (2) + 274 163 7.2654124365 197.7019233699 E A' (1) + 275 164 7.2733248564 197.9172312590 A1 A' (1) + 276 165 7.2853735853 198.2450938413 E A' (1) + 277 296 7.2853735853 198.2450938413 E A'' (2) + 278 297 7.2943152378 198.4884085772 A2 A'' (2) + 279 166 7.2989298720 198.6139791562 E A' (1) + 280 298 7.2989298720 198.6139791564 E A'' (2) + 281 299 7.4935422037 203.9096499297 E A'' (2) + 282 167 7.4935422037 203.9096499300 E A' (1) + 283 168 7.4937032472 203.9140321466 A1 A' (1) + 284 169 7.5124498288 204.4241525658 A1 A' (1) + 285 170 7.9357516688 215.9427812272 A1 A' (1) + 286 171 7.9705817846 216.8905568628 E A' (1) + 287 300 7.9705817847 216.8905568655 E A'' (2) + 288 172 8.1421803366 221.5599908508 A1 A' (1) + 289 301 8.9709300195 244.1114162153 A2 A'' (2) + 290 173 9.0270600841 245.6387929221 A1 A' (1) + 291 174 9.0396661284 245.9818208273 E A' (1) + 292 302 9.0396661284 245.9818208273 E A'' (2) + 293 175 9.0755105682 246.9571976207 E A' (1) + 294 303 9.0755105682 246.9571976207 E A'' (2) + 295 176 9.1443961594 248.8316698549 A1 A' (1) + 296 177 9.2175924162 250.8234412623 E A' (1) + 297 304 9.2175924162 250.8234412631 E A'' (2) + 298 305 9.6067468952 261.4128729908 E A'' (2) + 299 178 9.6067468952 261.4128729908 E A' (1) + 300 306 9.8298379076 267.4834880640 A2 A'' (2) + 301 179 9.9347593434 270.3385454798 E A' (1) + 302 307 9.9347593434 270.3385454808 E A'' (2) + 303 180 10.0561325224 273.6412775881 A1 A' (1) + 304 181 10.1999729669 277.5553750722 A1 A' (1) + 305 308 14.5987209194 397.2513920863 E A'' (2) + 306 182 14.5987209194 397.2513920880 E A' (1) + 307 183 14.6433133377 398.4648134781 A1 A' (1) + 308 184 14.8742529424 404.7489996046 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 176.94/ 104.47 seconds. +--executable xvscf finished with status 0 in 104.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150166731 AO integrals were read. + 134496113 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112710931 AO integrals were read. + 106763732 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218731958 AO integrals were read. + 210540429 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5066809 1 147 6.0904344 1 + 2 -1.5044935 1 148 6.7515850 1 + 3 -1.5044149 1 149 6.7599266 1 + 4 -0.8400942 1 150 6.7637598 1 + 5 -0.8058032 1 151 6.7706538 1 + 6 -0.8013080 1 152 6.7749412 1 + 7 -0.7075258 1 153 6.7856206 1 + 8 -0.6624188 1 154 6.8315183 1 + 9 -0.6466496 1 155 6.8850815 1 + 10 -0.6407436 1 156 6.9513843 1 + 11 -0.6333360 1 157 6.9800063 1 + 12 -0.6192636 1 158 7.0080422 1 + 13 -0.6005094 1 159 7.2654124 1 + 14 -0.4907724 1 160 7.2733249 1 + 15 -0.3374243 1 161 7.2853736 1 + 16 -1.5044935 2 162 7.2989299 1 + 17 -0.8058032 2 163 7.4935422 1 + 18 -0.6624188 2 164 7.4937032 1 + 19 -0.6466496 2 165 7.5124498 1 + 20 -0.6369091 2 166 7.9357517 1 + 21 -0.6333360 2 167 7.9705818 1 + 22 -0.6192636 2 168 8.1421803 1 + 23 -0.4907724 2 169 9.0270601 1 + 24 -0.3374243 2 170 9.0396661 1 + 25 0.0222305 1 171 9.0755106 1 + 26 0.0773260 1 172 9.1443962 1 + 27 0.1021009 1 173 9.2175924 1 + 28 0.1137820 1 174 9.6067469 1 + 29 0.1249117 1 175 9.9347593 1 + 30 0.1516694 1 176 10.0561325 1 + 31 0.1962268 1 177 10.1999730 1 + 32 0.2461401 1 178 14.5987209 1 + 33 0.2815703 1 179 14.6433133 1 + 34 0.3352361 1 180 14.8742529 1 + 35 0.3536790 1 181 0.1021009 2 + 36 0.3694113 1 182 0.1137820 2 + 37 0.3709919 1 183 0.1385845 2 + 38 0.4373366 1 184 0.1516694 2 + 39 0.4433283 1 185 0.1962268 2 + 40 0.4852573 1 186 0.3352361 2 + 41 0.5188518 1 187 0.3709919 2 + 42 0.5238651 1 188 0.4433283 2 + 43 0.5625756 1 189 0.4852573 2 + 44 0.5663804 1 190 0.5188518 2 + 45 0.6422278 1 191 0.5284986 2 + 46 0.6730094 1 192 0.5625756 2 + 47 0.6964446 1 193 0.6422278 2 + 48 0.7115435 1 194 0.6964446 2 + 49 0.7308113 1 195 0.7653180 2 + 50 0.7635341 1 196 0.8164282 2 + 51 0.7653180 1 197 0.8205295 2 + 52 0.8164282 1 198 0.8576016 2 + 53 0.8567354 1 199 0.8866638 2 + 54 0.8576016 1 200 0.9012099 2 + 55 0.8866638 1 201 0.9509589 2 + 56 0.9358805 1 202 0.9709381 2 + 57 0.9509589 1 203 1.0152171 2 + 58 0.9709381 1 204 1.0962501 2 + 59 1.0152171 1 205 1.1220537 2 + 60 1.0324233 1 206 1.1604180 2 + 61 1.0962501 1 207 1.2362462 2 + 62 1.1220537 1 208 1.3753978 2 + 63 1.1279739 1 209 1.4646490 2 + 64 1.2362462 1 210 1.4661549 2 + 65 1.2391879 1 211 1.6470780 2 + 66 1.3157586 1 212 1.7751049 2 + 67 1.3753978 1 213 1.7909813 2 + 68 1.4176477 1 214 1.8453558 2 + 69 1.4646490 1 215 1.8759322 2 + 70 1.4661549 1 216 1.9219584 2 + 71 1.5003510 1 217 2.1780766 2 + 72 1.5140407 1 218 2.1818580 2 + 73 1.6470780 1 219 2.2438471 2 + 74 1.7521353 1 220 2.3021801 2 + 75 1.7909813 1 221 2.3520583 2 + 76 1.8453558 1 222 2.3912795 2 + 77 1.8759322 1 223 2.4344293 2 + 78 1.9098365 1 224 2.4626589 2 + 79 1.9219584 1 225 2.5074380 2 + 80 2.1818580 1 226 2.5699022 2 + 81 2.2389712 1 227 2.7211426 2 + 82 2.2438471 1 228 2.7579308 2 + 83 2.2671360 1 229 2.7580934 2 + 84 2.3021801 1 230 2.8535196 2 + 85 2.3335277 1 231 2.8970919 2 + 86 2.3520583 1 232 2.9246544 2 + 87 2.4231825 1 233 2.9291964 2 + 88 2.4344293 1 234 2.9763367 2 + 89 2.4626589 1 235 3.0908132 2 + 90 2.4711129 1 236 3.1070845 2 + 91 2.5074380 1 237 3.1588635 2 + 92 2.5365428 1 238 3.2024684 2 + 93 2.5699022 1 239 3.2492881 2 + 94 2.7211426 1 240 3.2835794 2 + 95 2.7402161 1 241 3.3388694 2 + 96 2.7580934 1 242 3.3709906 2 + 97 2.8147102 1 243 3.3790413 2 + 98 2.8970919 1 244 3.4427363 2 + 99 2.9291964 1 245 3.4518720 2 + 100 2.9310961 1 246 3.5467077 2 + 101 2.9506654 1 247 3.7230300 2 + 102 2.9763367 1 248 3.8422202 2 + 103 3.0802572 1 249 3.9400797 2 + 104 3.0908132 1 250 3.9448226 2 + 105 3.1588635 1 251 4.0218237 2 + 106 3.2024684 1 252 4.0980776 2 + 107 3.2214362 1 253 4.6145929 2 + 108 3.2622658 1 254 4.6243617 2 + 109 3.2835794 1 255 4.6595749 2 + 110 3.3388694 1 256 4.6812578 2 + 111 3.3709906 1 257 4.9243041 2 + 112 3.3790413 1 258 4.9945257 2 + 113 3.3860618 1 259 5.4727089 2 + 114 3.4518720 1 260 5.5228432 2 + 115 3.4796796 1 261 5.5250465 2 + 116 3.5467077 1 262 5.5251611 2 + 117 3.6350565 1 263 5.5261912 2 + 118 3.7230300 1 264 5.8592234 2 + 119 3.8213205 1 265 5.9011016 2 + 120 3.8422202 1 266 5.9222674 2 + 121 3.8479195 1 267 5.9359900 2 + 122 3.9400797 1 268 6.0904344 2 + 123 3.9448226 1 269 6.7515850 2 + 124 4.0424983 1 270 6.7522719 2 + 125 4.0980776 1 271 6.7599266 2 + 126 4.1299995 1 272 6.7706538 2 + 127 4.6145929 1 273 6.7749412 2 + 128 4.6243617 1 274 6.8162610 2 + 129 4.6255283 1 275 6.8315183 2 + 130 4.6595749 1 276 6.8850815 2 + 131 4.7544182 1 277 7.0080422 2 + 132 4.8664290 1 278 7.2654124 2 + 133 4.9243041 1 279 7.2853736 2 + 134 4.9945257 1 280 7.2943152 2 + 135 5.0222596 1 281 7.2989299 2 + 136 5.2345252 1 282 7.4935422 2 + 137 5.4727089 1 283 7.9705818 2 + 138 5.5244083 1 284 8.9709300 2 + 139 5.5251611 1 285 9.0396661 2 + 140 5.5259769 1 286 9.0755106 2 + 141 5.5261912 1 287 9.2175924 2 + 142 5.8592234 1 288 9.6067469 2 + 143 5.9199823 1 289 9.8298379 2 + 144 5.9222674 1 290 9.9347593 2 + 145 5.9359900 1 291 14.5987209 2 + 146 6.0903102 1 +------------------------------------------------------------------------ + -1.5066809405182608 -1.5044934709987954 -1.5044149362993569 -0.84009420884736175 -0.80580315208936570 -0.80130795371802610 -0.70752583396539226 -0.66241883395399570 -0.64664964400412439 -0.64074357432613527 -0.63333597551344412 -0.61926362546547153 -0.60050941708817807 -0.49077235389945995 -0.33742434557711487 -1.5044934709978950 -0.80580315208881637 -0.66241883395377477 -0.64664964400472380 -0.63690906989300611 -0.63333597551296617 -0.61926362546517044 -0.49077235389967971 -0.33742434558001666 2.2230479413076765E-002 7.7326046150226382E-002 0.10210085410592099 0.11378196172317283 0.12491173524634348 0.15166937552036455 0.19622684543375046 0.24614014012281463 0.28157033911177509 0.33523606060843048 0.35367897365470885 0.36941127584944478 0.37099186362676700 0.43733664971647163 0.44332825329938819 0.48525728877517815 0.51885179142693771 0.52386509471465859 0.56257557047369633 0.56638043381494441 0.64222784929569976 0.67300937493004409 0.69644463567164572 0.71154354451459945 0.73081129152287194 0.76353408551667079 0.76531802486815215 0.81642822831777651 0.85673536185410193 0.85760160529093599 0.88666375357066018 0.93588054287782196 0.95095892986000263 0.97093810026987926 1.0152170616842131 1.0324233091843347 1.0962500856451172 1.1220537065883238 1.1279738519118896 1.2362461873814856 1.2391878875731352 1.3157586316879013 1.3753977626995035 1.4176477441565942 1.4646489524684854 1.4661548634074510 1.5003510142469925 1.5140407130897415 1.6470779731877194 1.7521352709330587 1.7909813098055580 1.8453557713276358 1.8759321904033306 1.9098364785264224 1.9219584096271902 2.1818579518816859 2.2389712312646046 2.2438470768548870 2.2671360275036720 2.3021800529484633 2.3335276683892467 2.3520583150514671 2.4231825399629159 2.4344292852613942 2.4626589166065580 2.4711128667829936 2.5074380159670646 2.5365427759708643 2.5699022412451642 2.7211426355993562 2.7402160688531176 2.7580934424972594 2.8147102106188715 2.8970919050977137 2.9291964467181977 2.9310961102208446 2.9506654336695615 2.9763366697898332 3.0802571795871665 3.0908131517875788 3.1588634905460493 3.2024684408556099 3.2214362079656573 3.2622657832479645 3.2835794142371060 3.3388694176245370 3.3709905841538315 3.3790412603974889 3.3860618031818270 3.4518720122173807 3.4796796105631413 3.5467077283476063 3.6350565325439965 3.7230300447604612 3.8213204864362975 3.8422201801857510 3.8479195202564682 3.9400796695144100 3.9448225962599111 4.0424982680946364 4.0980775535832246 4.1299995199913493 4.6145928585795808 4.6243617456515125 4.6255283126649358 4.6595748580872378 4.7544182083206250 4.8664290104691563 4.9243040932433537 4.9945256688041129 5.0222595899378613 5.2345251988272885 5.4727088953703342 5.5244082543021173 5.5251611366953188 5.5259768642000937 5.5261911548150788 5.8592233510345579 5.9199823186447436 5.9222673635086194 5.9359900403784094 6.0903101644061231 6.0904344214999746 6.7515849679388173 6.7599266205019406 6.7637598230386828 6.7706537644106550 6.7749412498742316 6.7856205669934129 6.8315182985597245 6.8850815246753143 6.9513843374509436 6.9800063198877851 7.0080421861102318 7.2654124365416504 7.2733248563535211 7.2853735852787445 7.2989298719828142 7.4935422037381940 7.4937032472433556 7.5124498288376493 7.9357516688099246 7.9705817846380089 8.1421803365857031 9.0270600840566200 9.0396661283782862 9.0755105681516302 9.1443961593975303 9.2175924162053420 9.6067468951536394 9.9347593433942816 10.056132522396796 10.199972966910597 14.598720919421583 14.643313337686127 14.874252942413390 0.10210085410822768 0.11378196172372983 0.13858450869273872 0.15166937552681506 0.19622684543879707 0.33523606073686446 0.37099186362683217 0.44332825344516941 0.48525728880465036 0.51885179143042948 0.52849860793788439 0.56257557047859497 0.64222784991318127 0.69644463571205806 0.76531802487453715 0.81642822832936612 0.82052953044566390 0.85760160529507889 0.88666375358817251 0.90120989573062482 0.95095892987044151 0.97093810034167793 1.0152170618354643 1.0962500863703770 1.1220537067361707 1.1604179502858067 1.2362461884780775 1.3753977627664740 1.4646489524819806 1.4661548634171799 1.6470779732026473 1.7751048517471260 1.7909813098073171 1.8453557713383690 1.8759321904244548 1.9219584096490492 2.1780766346666263 2.1818579519418098 2.2438470768658423 2.3021800529498142 2.3520583150658729 2.3912794964231745 2.4344292853380347 2.4626589166165362 2.5074380159895386 2.5699022413177595 2.7211426356070700 2.7579307530478050 2.7580934425819343 2.8535195907737569 2.8970919050995501 2.9246544042967333 2.9291964467706384 2.9763366698101308 3.0908131517879514 3.1070844615910587 3.1588634905634030 3.2024684408906738 3.2492881019691491 3.2835794142502159 3.3388694176462934 3.3709905843398915 3.3790412604130906 3.4427362977979912 3.4518720122261586 3.5467077283714099 3.7230300456089016 3.8422201802697549 3.9400796695213862 3.9448225962637160 4.0218237121466807 4.0980775535879594 4.6145928585964509 4.6243617456557713 4.6595748581045422 4.6812577513200386 4.9243040935046745 4.9945256688169373 5.4727088953879415 5.5228431958685240 5.5250464985199823 5.5251611366944449 5.5261911548148834 5.8592233510367757 5.9011015779211426 5.9222673635090715 5.9359900403779600 6.0904344215211905 6.7515849679394560 6.7522718631210301 6.7599266205015347 6.7706537644114251 6.7749412498782196 6.8162609513703005 6.8315182985583958 6.8850815246767905 7.0080421861268523 7.2654124365409087 7.2853735852788519 7.2943152378345362 7.2989298719883529 7.4935422037267614 7.9705817847363463 8.9709300195043422 9.0396661283802526 9.0755105681521595 9.2175924162363057 9.6067468951534334 9.8298379076173248 9.9347593434282775 14.598720919358506 + @CHECKOUT-I, Total execution time (CPU/WALL): 2346.06/ 652.22 seconds. +--executable xvtran finished with status 0 in 652.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320357218 + PPPH 114784395 + PPHH 10286712 + PHPH 5383842 + PHHH 965233 + HHHH 22874 + + TOTAL 451800274 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.348304597078 a.u. + E2(AA) = -0.311616759082 a.u. + E2(AB) = -1.468617304975 a.u. + E2(TOT) = -2.091850823139 a.u. + Total MP2 energy = -1715.440155420217 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.07925 [ 15 15 30 30]-0.07925 [ 24 15 184 30]-0.05552 +[ 15 24 30 184]-0.05552 [ 24 14 184 28]-0.04482 [ 14 24 28 184]-0.04482 +[ 23 15 182 30]-0.04482 [ 15 23 30 182]-0.04482 [ 14 14 28 28]-0.04184 +[ 23 23 182 182]-0.04184 [ 24 23 184 182]-0.04075 [ 23 24 182 184]-0.04075 +[ 15 14 30 28]-0.04075 [ 14 15 28 30]-0.04075 [ 23 14 182 28]-0.03452 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7096899866. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 75.60/ 62.37 seconds. +--executable xintprc finished with status 0 in 62.84 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.091850823139 a.u. + The total correlation energy is -1.701855515769 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.91271938E-01. + Largest element of DIIS residual : 0.91271938E-01. + The total correlation energy is -2.038577866484 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85193713E-01. + Largest element of DIIS residual : 0.20290964E-01. + The total correlation energy is -1.899710661313 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36238340E-01. + Largest element of DIIS residual : 0.16437501E-01. + The total correlation energy is -1.902012376047 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10980503E-01. + Largest element of DIIS residual : 0.77563883E-02. + The total correlation energy is -1.920658851258 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39291832E-02. + Largest element of DIIS residual : 0.36143691E-02. + The total correlation energy is -1.922121833187 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36585918E-02. + Largest element of DIIS residual : 0.25456520E-02. + The total correlation energy is -1.922792909917 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14684058E-02. + Largest element of DIIS residual : -0.80800354E-03. + The total correlation energy is -1.924526867926 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.76183082E-03. + Largest element of DIIS residual : 0.31401080E-03. + The total correlation energy is -1.924086074394 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24511984E-03. + Largest element of DIIS residual : 0.15365213E-03. + The total correlation energy is -1.923994959560 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14338257E-03. + Largest element of DIIS residual : 0.11176218E-03. + The total correlation energy is -1.924133559343 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.67417834E-04. + Largest element of DIIS residual : 0.63044670E-04. + The total correlation energy is -1.924048025411 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.46028860E-04. + Largest element of DIIS residual : 0.29042116E-04. + The total correlation energy is -1.924091944326 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19615618E-04. + Largest element of DIIS residual : 0.17069625E-04. + The total correlation energy is -1.924101323026 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11417374E-04. + Largest element of DIIS residual : 0.79292290E-05. + The total correlation energy is -1.924092511123 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.99303876E-05. + Largest element of DIIS residual : 0.65920185E-05. + The total correlation energy is -1.924095935730 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.41747826E-05. + Largest element of DIIS residual : -0.18462445E-05. + The total correlation energy is -1.924099519570 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.26325125E-05. + Largest element of DIIS residual : -0.14133688E-05. + The total correlation energy is -1.924096561064 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.14773430E-05. + Largest element of DIIS residual : 0.11995889E-05. + The total correlation energy is -1.924098533736 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.91884316E-06. + Largest element of DIIS residual : -0.99043041E-06. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.924098124535 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ] 0.10411 [ 23 182 ] 0.10411 [ 13 33 ] 0.08194 +[ 23 181 ]-0.06869 [ 14 27 ]-0.06869 [ 13 25 ]-0.06833 +[ 13 38 ] 0.06016 [ 8 28 ]-0.05765 [ 18 182 ]-0.05765 +[ 13 32 ] 0.04719 [ 20 183 ] 0.04548 [ 13 29 ] 0.04545 +[ 10 33 ] 0.04349 [ 13 35 ]-0.04038 [ 13 36 ] 0.03732 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2974540111. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.05796 [ 15 15 30 30]-0.05796 [ 14 14 28 28]-0.03956 +[ 23 23 182 182]-0.03956 [ 24 14 184 28]-0.02924 [ 14 24 28 184]-0.02924 +[ 23 15 182 30]-0.02924 [ 15 23 30 182]-0.02924 [ 24 15 184 30]-0.02857 +[ 15 24 30 184]-0.02857 [ 23 14 182 28]-0.02675 [ 14 23 28 182]-0.02675 +[ 20 20 183 183]-0.02669 [ 18 18 185 185]-0.02545 [ 8 8 31 31]-0.02545 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6890721153. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.091850823139 -1715.440155420217 DIIS + 1 -1.701855515769 -1715.050160112847 DIIS + 2 -2.038577866484 -1715.386882463562 DIIS + 3 -1.899710661313 -1715.248015258391 DIIS + 4 -1.902012376047 -1715.250316973125 DIIS + 5 -1.920658851258 -1715.268963448336 DIIS + 6 -1.922121833187 -1715.270426430265 DIIS + 7 -1.922792909917 -1715.271097506995 DIIS + 8 -1.924526867926 -1715.272831465004 DIIS + 9 -1.924086074394 -1715.272390671472 DIIS + 10 -1.923994959560 -1715.272299556638 DIIS + 11 -1.924133559343 -1715.272438156421 DIIS + 12 -1.924048025411 -1715.272352622489 DIIS + 13 -1.924091944326 -1715.272396541404 DIIS + 14 -1.924101323026 -1715.272405920104 DIIS + 15 -1.924092511123 -1715.272397108201 DIIS + 16 -1.924095935730 -1715.272400532808 DIIS + 17 -1.924099519570 -1715.272404116648 DIIS + 18 -1.924096561064 -1715.272401158142 DIIS + 19 -1.924098124535 -1715.272402721613 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272402721613 + E(CCSD + T(CCSD)) = -1715.435514740302 + E(CCSD(T)) = -1715.403208599027 + @CHECKOUT-I, Total execution time (CPU/WALL): 304671.87/ 11140.97 seconds. +--executable xvcc finished with status 0 in 11141.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.59368437E-01. + Largest element of DIIS residual : -0.59368437E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59115776E-01. + Largest element of DIIS residual : 0.64856846E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66508041E-02. + Largest element of DIIS residual : 0.27428492E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15256678E-02. + Largest element of DIIS residual : -0.17065371E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.69353632E-03. + Largest element of DIIS residual : 0.55203454E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51721158E-03. + Largest element of DIIS residual : -0.42780970E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16853122E-03. + Largest element of DIIS residual : 0.12003474E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10823791E-03. + Largest element of DIIS residual : -0.74758267E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.35321949E-04. + Largest element of DIIS residual : -0.39491875E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25068612E-04. + Largest element of DIIS residual : -0.21883480E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16800175E-04. + Largest element of DIIS residual : -0.11555586E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.67372403E-05. + Largest element of DIIS residual : -0.35876829E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.43382622E-05. + Largest element of DIIS residual : -0.36078270E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.20702670E-05. + Largest element of DIIS residual : 0.20193191E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14008279E-05. + Largest element of DIIS residual : -0.13564650E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.98523504E-06. + Largest element of DIIS residual : 0.69264776E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9452.36/ 565.07 seconds. +--executable xlambda finished with status 0 in 565.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.24 seconds. +--executable xprepfc2f finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.348304597077913 0.0000000000D+00 + + + calling reload -9031674736893 -9031674737201 -9031674617259 -9031674522395 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000441 + E(SCF)= -1713.348304597077913 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3421801960 -7111.4822639053 A1 A' (1) + 2 2 -31.9191845788 -868.5651693887 A1 A' (1) + 3 3 -27.4041474243 -745.7047623127 A1 A' (1) + 4 185 -27.3943742526 -745.4388207913 E A'' (2) + 5 4 -27.3943742526 -745.4388207913 E A' (1) + 6 5 -20.6604381000 -562.1991023521 A1 A' (1) + 7 6 -20.6584254617 -562.1443356790 A' (1) + 8 7 -20.6584253368 -562.1443322787 A' (1) + 9 186 -20.6584253368 -562.1443322787 A'' (2) + 10 8 -11.3846516853 -309.7921218849 A' (1) + 11 9 -11.3846496399 -309.7920662266 A' (1) + 12 187 -11.3846496399 -309.7920662266 A'' (2) + 13 10 -11.3845420617 -309.7891388749 A1 A' (1) + 14 11 -4.1207483298 -112.1312626968 A1 A' (1) + 15 12 -2.7093011820 -73.7238332081 A1 A' (1) + 16 13 -2.6985577675 -73.4314900390 E A' (1) + 17 188 -2.6985577675 -73.4314900390 E A'' (2) + 18 14 -1.5066809405 -40.9988727339 A1 A' (1) + 19 15 -1.5044934710 -40.9393486621 E A' (1) + 20 189 -1.5044934710 -40.9393486621 E A'' (2) + 21 16 -1.5044149363 -40.9372116243 A1 A' (1) + 22 17 -0.8400942088 -22.8601256091 A1 A' (1) + 23 18 -0.8058031521 -21.9270185164 E A' (1) + 24 190 -0.8058031521 -21.9270185164 E A'' (2) + 25 19 -0.8013079537 -21.8046979501 A1 A' (1) + 26 20 -0.7075258340 -19.2527567334 A1 A' (1) + 27 21 -0.6624188340 -18.0253328621 E A' (1) + 28 191 -0.6624188340 -18.0253328621 E A'' (2) + 29 192 -0.6466496440 -17.5962313885 E A'' (2) + 30 22 -0.6466496440 -17.5962313885 E A' (1) + 31 23 -0.6407435743 -17.4355190621 A1 A' (1) + 32 193 -0.6369090699 -17.3311768918 A2 A'' (2) + 33 24 -0.6333359755 -17.2339480507 E A' (1) + 34 194 -0.6333359755 -17.2339480507 E A'' (2) + 35 25 -0.6192636255 -16.8510199382 E A' (1) + 36 195 -0.6192636255 -16.8510199382 E A'' (2) + 37 26 -0.6005094171 -16.3406919837 A1 A' (1) + 38 196 -0.4907723539 -13.3545946841 E A'' (2) + 39 27 -0.4907723539 -13.3545946841 E A' (1) + 40 197 -0.3374243456 -9.1817832361 E A'' (2) + 41 28 -0.3374243456 -9.1817832360 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0222304794 0.6049220985 A1 A' (1) + 43 30 0.0773260462 2.1041486886 A1 A' (1) + 44 31 0.1021008541 2.7783054865 E A' (1) + 45 198 0.1021008541 2.7783054866 E A'' (2) + 46 32 0.1137819617 3.0961645845 E A' (1) + 47 199 0.1137819617 3.0961645845 E A'' (2) + 48 33 0.1249117352 3.3990211189 A1 A' (1) + 49 200 0.1385845087 3.7710761993 A2 A'' (2) + 50 34 0.1516693755 4.1271335273 E A' (1) + 51 201 0.1516693755 4.1271335275 E A'' (2) + 52 35 0.1962268454 5.3396039245 E A' (1) + 53 202 0.1962268454 5.3396039246 E A'' (2) + 54 36 0.2461401401 6.6978137230 A1 A' (1) + 55 37 0.2815703391 7.6619184516 A1 A' (1) + 56 38 0.3352360606 9.1222369747 E A' (1) + 57 203 0.3352360607 9.1222369782 E A'' (2) + 58 39 0.3536789737 9.6240941526 A1 A' (1) + 59 40 0.3694112758 10.0521918594 A1 A' (1) + 60 41 0.3709918636 10.0952018394 E A' (1) + 61 204 0.3709918636 10.0952018394 E A'' (2) + 62 42 0.4373366497 11.9005352503 A1 A' (1) + 63 43 0.4433282533 12.0635750726 E A' (1) + 64 205 0.4433282534 12.0635750765 E A'' (2) + 65 44 0.4852572888 13.2045221325 E A' (1) + 66 206 0.4852572888 13.2045221333 E A'' (2) + 67 45 0.5188517914 14.1186750243 E A' (1) + 68 207 0.5188517914 14.1186750244 E A'' (2) + 69 46 0.5238650947 14.2550939422 A1 A' (1) + 70 208 0.5284986079 14.3811782470 A2 A'' (2) + 71 47 0.5625755705 15.3084595396 E A' (1) + 72 209 0.5625755705 15.3084595398 E A'' (2) + 73 48 0.5663804338 15.4119951348 A1 A' (1) + 74 49 0.6422278493 17.4759082373 E A' (1) + 75 210 0.6422278499 17.4759082541 E A'' (2) + 76 50 0.6730093749 18.3135161330 A1 A' (1) + 77 51 0.6964446357 18.9512219981 E A' (1) + 78 211 0.6964446357 18.9512219992 E A'' (2) + 79 52 0.7115435445 19.3620841956 A1 A' (1) + 80 53 0.7308112915 19.8863862467 A1 A' (1) + 81 54 0.7635340855 20.7768187400 A1 A' (1) + 82 55 0.7653180249 20.8253621976 E A' (1) + 83 212 0.7653180249 20.8253621978 E A'' (2) + 84 56 0.8164282283 22.2161415393 E A' (1) + 85 213 0.8164282283 22.2161415397 E A'' (2) + 86 214 0.8205295304 22.3277436440 A2 A'' (2) + 87 57 0.8567353619 23.3129544037 A1 A' (1) + 88 58 0.8576016053 23.3365260860 E A' (1) + 89 215 0.8576016053 23.3365260861 E A'' (2) + 90 59 0.8866637536 24.1273473453 E A' (1) + 91 216 0.8866637536 24.1273473458 E A'' (2) + 92 217 0.9012098957 24.5231679966 A2 A'' (2) + 93 60 0.9358805429 25.4666042688 A1 A' (1) + 94 61 0.9509589299 25.8769080381 E A' (1) + 95 218 0.9509589299 25.8769080384 E A'' (2) + 96 62 0.9709381003 26.4205689041 E A' (1) + 97 219 0.9709381003 26.4205689061 E A'' (2) + 98 63 1.0152170617 27.6254606997 E A' (1) + 99 220 1.0152170618 27.6254607038 E A'' (2) + 100 64 1.0324233092 28.0936664973 A1 A' (1) + 101 65 1.0962500856 29.8304813828 E A' (1) + 102 221 1.0962500864 29.8304814025 E A'' (2) + 103 66 1.1220537066 30.5326336054 E A' (1) + 104 222 1.1220537067 30.5326336094 E A'' (2) + 105 67 1.1279738519 30.6937289495 A1 A' (1) + 106 223 1.1604179503 31.5765777495 A2 A'' (2) + 107 68 1.2362461874 33.6399689816 E A' (1) + 108 224 1.2362461885 33.6399690115 E A'' (2) + 109 69 1.2391878876 33.7200167134 A1 A' (1) + 110 70 1.3157586317 35.8036125887 A1 A' (1) + 111 71 1.3753977627 37.4264758483 E A' (1) + 112 225 1.3753977628 37.4264758501 E A'' (2) + 113 72 1.4176477442 38.5761562924 A1 A' (1) + 114 73 1.4646489525 39.8551241920 E A' (1) + 115 226 1.4646489525 39.8551241924 E A'' (2) + 116 74 1.4661548634 39.8961021120 E A' (1) + 117 227 1.4661548634 39.8961021122 E A'' (2) + 118 75 1.5003510142 40.8266266833 A1 A' (1) + 119 76 1.5140407131 41.1991423271 A1 A' (1) + 120 77 1.6470779732 44.8192702181 E A' (1) + 121 228 1.6470779732 44.8192702185 E A'' (2) + 122 78 1.7521352709 47.6780246260 A1 A' (1) + 123 229 1.7751048517 48.3030586961 A2 A'' (2) + 124 79 1.7909813098 48.7350790834 E A' (1) + 125 230 1.7909813098 48.7350790834 E A'' (2) + 126 80 1.8453557713 50.2146834030 E A' (1) + 127 231 1.8453557713 50.2146834033 E A'' (2) + 128 81 1.8759321904 51.0467100655 E A' (1) + 129 232 1.8759321904 51.0467100660 E A'' (2) + 130 82 1.9098364785 51.9692926485 A1 A' (1) + 131 83 1.9219584096 52.2991471632 E A' (1) + 132 233 1.9219584096 52.2991471638 E A'' (2) + 133 234 2.1780766347 59.2684783805 A2 A'' (2) + 134 84 2.1818579519 59.3713732530 E A' (1) + 135 235 2.1818579519 59.3713732546 E A'' (2) + 136 85 2.2389712313 60.9255045955 A1 A' (1) + 137 86 2.2438470769 61.0581830993 E A' (1) + 138 236 2.2438470769 61.0581830996 E A'' (2) + 139 87 2.2671360275 61.6919076644 A1 A' (1) + 140 88 2.3021800529 62.6455040766 E A' (1) + 141 237 2.3021800529 62.6455040766 E A'' (2) + 142 89 2.3335276684 63.4985160590 A1 A' (1) + 143 90 2.3520583151 64.0027605900 E A' (1) + 144 238 2.3520583151 64.0027605904 E A'' (2) + 145 239 2.3912794964 65.0700231937 A2 A'' (2) + 146 91 2.4231825400 65.9381491431 A1 A' (1) + 147 92 2.4344292853 66.2441886414 E A' (1) + 148 240 2.4344292853 66.2441886435 E A'' (2) + 149 93 2.4626589166 67.0123559632 E A' (1) + 150 241 2.4626589166 67.0123559635 E A'' (2) + 151 94 2.4711128668 67.2423996427 A1 A' (1) + 152 95 2.5074380160 68.2308572042 E A' (1) + 153 242 2.5074380160 68.2308572048 E A'' (2) + 154 96 2.5365427760 69.0228379874 A1 A' (1) + 155 97 2.5699022412 69.9305951870 E A' (1) + 156 243 2.5699022413 69.9305951890 E A'' (2) + 157 98 2.7211426356 74.0460555434 E A' (1) + 158 244 2.7211426356 74.0460555436 E A'' (2) + 159 99 2.7402160689 74.5650700484 A1 A' (1) + 160 245 2.7579307530 75.0471111118 A2 A'' (2) + 161 100 2.7580934425 75.0515381168 E A' (1) + 162 246 2.7580934426 75.0515381191 E A'' (2) + 163 101 2.8147102106 76.5921587010 A1 A' (1) + 164 247 2.8535195908 77.6482156240 A2 A'' (2) + 165 102 2.8970919051 78.8338785747 E A' (1) + 166 248 2.8970919051 78.8338785747 E A'' (2) + 167 249 2.9246544043 79.5838923078 A2 A'' (2) + 168 103 2.9291964467 79.7074875656 E A' (1) + 169 250 2.9291964468 79.7074875670 E A'' (2) + 170 104 2.9310961102 79.7591800375 A1 A' (1) + 171 105 2.9506654337 80.2916884007 A1 A' (1) + 172 106 2.9763366698 80.9902382491 E A' (1) + 173 251 2.9763366698 80.9902382497 E A'' (2) + 174 107 3.0802571796 83.8180590843 A1 A' (1) + 175 108 3.0908131518 84.1053016911 E A' (1) + 176 252 3.0908131518 84.1053016911 E A'' (2) + 177 253 3.1070844616 84.5480665405 A2 A'' (2) + 178 109 3.1588634905 85.9570455495 E A' (1) + 179 254 3.1588634906 85.9570455500 E A'' (2) + 180 110 3.2024684409 87.1435965705 E A' (1) + 181 255 3.2024684409 87.1435965715 E A'' (2) + 182 111 3.2214362080 87.6597357536 A1 A' (1) + 183 256 3.2492881020 88.4176243197 A2 A'' (2) + 184 112 3.2622657832 88.7707649807 A1 A' (1) + 185 113 3.2835794142 89.3507383652 E A' (1) + 186 257 3.2835794143 89.3507383655 E A'' (2) + 187 114 3.3388694176 90.8552558455 E A' (1) + 188 258 3.3388694176 90.8552558461 E A'' (2) + 189 115 3.3709905842 91.7293172232 E A' (1) + 190 259 3.3709905843 91.7293172283 E A'' (2) + 191 116 3.3790412604 91.9483872611 E A' (1) + 192 260 3.3790412604 91.9483872615 E A'' (2) + 193 117 3.3860618032 92.1394259425 A1 A' (1) + 194 261 3.4427362978 93.6816173445 A2 A'' (2) + 195 118 3.4518720122 93.9302127722 E A' (1) + 196 262 3.4518720122 93.9302127724 E A'' (2) + 197 119 3.4796796106 94.6868959922 A1 A' (1) + 198 120 3.5467077283 96.5108238038 E A' (1) + 199 263 3.5467077284 96.5108238045 E A'' (2) + 200 121 3.6350565325 98.9149169877 A1 A' (1) + 201 122 3.7230300448 101.3087979577 E A' (1) + 202 264 3.7230300456 101.3087979808 E A'' (2) + 203 123 3.8213204864 103.9834168507 A1 A' (1) + 204 124 3.8422201802 104.5521264303 E A' (1) + 205 265 3.8422201803 104.5521264325 E A'' (2) + 206 125 3.8479195203 104.7072133580 A1 A' (1) + 207 126 3.9400796695 107.2150185137 E A' (1) + 208 266 3.9400796695 107.2150185139 E A'' (2) + 209 127 3.9448225963 107.3440801118 E A' (1) + 210 267 3.9448225963 107.3440801119 E A'' (2) + 211 268 4.0218237121 109.4393869984 A2 A'' (2) + 212 128 4.0424982681 110.0019702670 A1 A' (1) + 213 129 4.0980775536 111.5143595135 E A' (1) + 214 269 4.0980775536 111.5143595136 E A'' (2) + 215 130 4.1299995200 112.3830003803 A1 A' (1) + 216 131 4.6145928586 125.5694555097 E A' (1) + 217 270 4.6145928586 125.5694555102 E A'' (2) + 218 132 4.6243617457 125.8352804412 E A' (1) + 219 271 4.6243617457 125.8352804413 E A'' (2) + 220 133 4.6255283127 125.8670243435 A1 A' (1) + 221 134 4.6595748581 126.7934779444 E A' (1) + 222 272 4.6595748581 126.7934779449 E A'' (2) + 223 273 4.6812577513 127.3834994654 A2 A'' (2) + 224 135 4.7544182083 129.3742967106 A1 A' (1) + 225 136 4.8664290105 132.4222655928 A1 A' (1) + 226 137 4.9243040932 133.9971266594 E A' (1) + 227 274 4.9243040935 133.9971266665 E A'' (2) + 228 138 4.9945256688 135.9079528750 E A' (1) + 229 275 4.9945256688 135.9079528753 E A'' (2) + 230 139 5.0222595899 136.6626312361 A1 A' (1) + 231 140 5.2345251988 142.4386721023 A1 A' (1) + 232 141 5.4727088954 148.9199799885 E A' (1) + 233 276 5.4727088954 148.9199799890 E A'' (2) + 234 277 5.5228431959 150.2842036609 A2 A'' (2) + 235 142 5.5244082543 150.3267910659 A1 A' (1) + 236 278 5.5250464985 150.3441585741 A2 A'' (2) + 237 279 5.5251611367 150.3472780374 E A'' (2) + 238 143 5.5251611367 150.3472780374 E A' (1) + 239 144 5.5259768642 150.3694751113 A1 A' (1) + 240 280 5.5261911548 150.3753062554 E A'' (2) + 241 145 5.5261911548 150.3753062554 E A' (1) + 242 146 5.8592233510 159.4375730312 E A' (1) + 243 281 5.8592233510 159.4375730313 E A'' (2) + 244 282 5.9011015779 160.5771375192 A2 A'' (2) + 245 147 5.9199823186 161.0909085939 A1 A' (1) + 246 148 5.9222673635 161.1530878257 E A' (1) + 247 283 5.9222673635 161.1530878258 E A'' (2) + 248 284 5.9359900404 161.5265008473 E A'' (2) + 249 149 5.9359900404 161.5265008473 E A' (1) + 250 150 6.0903101644 165.7257649086 A1 A' (1) + 251 151 6.0904344215 165.7291461160 E A' (1) + 252 285 6.0904344215 165.7291461166 E A'' (2) + 253 152 6.7515849679 183.7199671203 E A' (1) + 254 286 6.7515849679 183.7199671203 E A'' (2) + 255 287 6.7522718631 183.7386584884 A2 A'' (2) + 256 288 6.7599266205 183.9469550263 E A'' (2) + 257 153 6.7599266205 183.9469550263 E A' (1) + 258 154 6.7637598230 184.0512617702 A1 A' (1) + 259 155 6.7706537644 184.2388554520 E A' (1) + 260 289 6.7706537644 184.2388554521 E A'' (2) + 261 156 6.7749412499 184.3555238628 E A' (1) + 262 290 6.7749412499 184.3555238629 E A'' (2) + 263 157 6.7856205670 184.6461228554 A1 A' (1) + 264 291 6.8162609514 185.4798901022 A2 A'' (2) + 265 292 6.8315182986 185.8950636262 E A'' (2) + 266 158 6.8315182986 185.8950636262 E A' (1) + 267 159 6.8850815247 187.3525931082 E A' (1) + 268 293 6.8850815247 187.3525931082 E A'' (2) + 269 160 6.9513843375 189.1567843671 A1 A' (1) + 270 161 6.9800063199 189.9356281049 A1 A' (1) + 271 162 7.0080421861 190.6985228096 E A' (1) + 272 294 7.0080421861 190.6985228101 E A'' (2) + 273 295 7.2654124365 197.7019233698 E A'' (2) + 274 163 7.2654124365 197.7019233699 E A' (1) + 275 164 7.2733248564 197.9172312590 A1 A' (1) + 276 165 7.2853735853 198.2450938413 E A' (1) + 277 296 7.2853735853 198.2450938413 E A'' (2) + 278 297 7.2943152378 198.4884085772 A2 A'' (2) + 279 166 7.2989298720 198.6139791562 E A' (1) + 280 298 7.2989298720 198.6139791564 E A'' (2) + 281 299 7.4935422037 203.9096499297 E A'' (2) + 282 167 7.4935422037 203.9096499300 E A' (1) + 283 168 7.4937032472 203.9140321466 A1 A' (1) + 284 169 7.5124498288 204.4241525658 A1 A' (1) + 285 170 7.9357516688 215.9427812272 A1 A' (1) + 286 171 7.9705817846 216.8905568628 E A' (1) + 287 300 7.9705817847 216.8905568655 E A'' (2) + 288 172 8.1421803366 221.5599908508 A1 A' (1) + 289 301 8.9709300195 244.1114162153 A2 A'' (2) + 290 173 9.0270600841 245.6387929221 A1 A' (1) + 291 174 9.0396661284 245.9818208273 E A' (1) + 292 302 9.0396661284 245.9818208273 E A'' (2) + 293 175 9.0755105682 246.9571976207 E A' (1) + 294 303 9.0755105682 246.9571976207 E A'' (2) + 295 176 9.1443961594 248.8316698549 A1 A' (1) + 296 177 9.2175924162 250.8234412623 E A' (1) + 297 304 9.2175924162 250.8234412631 E A'' (2) + 298 305 9.6067468952 261.4128729908 E A'' (2) + 299 178 9.6067468952 261.4128729908 E A' (1) + 300 306 9.8298379076 267.4834880640 A2 A'' (2) + 301 179 9.9347593434 270.3385454798 E A' (1) + 302 307 9.9347593434 270.3385454808 E A'' (2) + 303 180 10.0561325224 273.6412775881 A1 A' (1) + 304 181 10.1999729669 277.5553750722 A1 A' (1) + 305 308 14.5987209194 397.2513920863 E A'' (2) + 306 182 14.5987209194 397.2513920880 E A' (1) + 307 183 14.6433133377 398.4648134781 A1 A' (1) + 308 184 14.8742529424 404.7489996046 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 25.21/ 9.00 seconds. +--executable xvscf finished with status 0 in 9.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150166731 AO integrals were read. + 174862462 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112710931 AO integrals were read. + 131893964 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218731958 AO integrals were read. + 260264336 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3421802 1 155 5.5244083 1 + 2 -31.9191846 1 156 5.5251611 1 + 3 -27.4041474 1 157 5.5259769 1 + 4 -27.3943743 1 158 5.5261912 1 + 5 -20.6604381 1 159 5.8592234 1 + 6 -20.6584255 1 160 5.9199823 1 + 7 -20.6584253 1 161 5.9222674 1 + 8 -11.3846517 1 162 5.9359900 1 + 9 -11.3846496 1 163 6.0903102 1 + 10 -11.3845421 1 164 6.0904344 1 + 11 -4.1207483 1 165 6.7515850 1 + 12 -2.7093012 1 166 6.7599266 1 + 13 -2.6985578 1 167 6.7637598 1 + 14 -1.5066809 1 168 6.7706538 1 + 15 -1.5044935 1 169 6.7749412 1 + 16 -1.5044149 1 170 6.7856206 1 + 17 -0.8400942 1 171 6.8315183 1 + 18 -0.8058032 1 172 6.8850815 1 + 19 -0.8013080 1 173 6.9513843 1 + 20 -0.7075258 1 174 6.9800063 1 + 21 -0.6624188 1 175 7.0080422 1 + 22 -0.6466496 1 176 7.2654124 1 + 23 -0.6407436 1 177 7.2733249 1 + 24 -0.6333360 1 178 7.2853736 1 + 25 -0.6192636 1 179 7.2989299 1 + 26 -0.6005094 1 180 7.4935422 1 + 27 -0.4907724 1 181 7.4937032 1 + 28 -0.3374243 1 182 7.5124498 1 + 29 -27.3943743 2 183 7.9357517 1 + 30 -20.6584253 2 184 7.9705818 1 + 31 -11.3846496 2 185 8.1421803 1 + 32 -2.6985578 2 186 9.0270601 1 + 33 -1.5044935 2 187 9.0396661 1 + 34 -0.8058032 2 188 9.0755106 1 + 35 -0.6624188 2 189 9.1443962 1 + 36 -0.6466496 2 190 9.2175924 1 + 37 -0.6369091 2 191 9.6067469 1 + 38 -0.6333360 2 192 9.9347593 1 + 39 -0.6192636 2 193 10.0561325 1 + 40 -0.4907724 2 194 10.1999730 1 + 41 -0.3374243 2 195 14.5987209 1 + 42 0.0222305 1 196 14.6433133 1 + 43 0.0773260 1 197 14.8742529 1 + 44 0.1021009 1 198 0.1021009 2 + 45 0.1137820 1 199 0.1137820 2 + 46 0.1249117 1 200 0.1385845 2 + 47 0.1516694 1 201 0.1516694 2 + 48 0.1962268 1 202 0.1962268 2 + 49 0.2461401 1 203 0.3352361 2 + 50 0.2815703 1 204 0.3709919 2 + 51 0.3352361 1 205 0.4433283 2 + 52 0.3536790 1 206 0.4852573 2 + 53 0.3694113 1 207 0.5188518 2 + 54 0.3709919 1 208 0.5284986 2 + 55 0.4373366 1 209 0.5625756 2 + 56 0.4433283 1 210 0.6422278 2 + 57 0.4852573 1 211 0.6964446 2 + 58 0.5188518 1 212 0.7653180 2 + 59 0.5238651 1 213 0.8164282 2 + 60 0.5625756 1 214 0.8205295 2 + 61 0.5663804 1 215 0.8576016 2 + 62 0.6422278 1 216 0.8866638 2 + 63 0.6730094 1 217 0.9012099 2 + 64 0.6964446 1 218 0.9509589 2 + 65 0.7115435 1 219 0.9709381 2 + 66 0.7308113 1 220 1.0152171 2 + 67 0.7635341 1 221 1.0962501 2 + 68 0.7653180 1 222 1.1220537 2 + 69 0.8164282 1 223 1.1604180 2 + 70 0.8567354 1 224 1.2362462 2 + 71 0.8576016 1 225 1.3753978 2 + 72 0.8866638 1 226 1.4646490 2 + 73 0.9358805 1 227 1.4661549 2 + 74 0.9509589 1 228 1.6470780 2 + 75 0.9709381 1 229 1.7751049 2 + 76 1.0152171 1 230 1.7909813 2 + 77 1.0324233 1 231 1.8453558 2 + 78 1.0962501 1 232 1.8759322 2 + 79 1.1220537 1 233 1.9219584 2 + 80 1.1279739 1 234 2.1780766 2 + 81 1.2362462 1 235 2.1818580 2 + 82 1.2391879 1 236 2.2438471 2 + 83 1.3157586 1 237 2.3021801 2 + 84 1.3753978 1 238 2.3520583 2 + 85 1.4176477 1 239 2.3912795 2 + 86 1.4646490 1 240 2.4344293 2 + 87 1.4661549 1 241 2.4626589 2 + 88 1.5003510 1 242 2.5074380 2 + 89 1.5140407 1 243 2.5699022 2 + 90 1.6470780 1 244 2.7211426 2 + 91 1.7521353 1 245 2.7579308 2 + 92 1.7909813 1 246 2.7580934 2 + 93 1.8453558 1 247 2.8535196 2 + 94 1.8759322 1 248 2.8970919 2 + 95 1.9098365 1 249 2.9246544 2 + 96 1.9219584 1 250 2.9291964 2 + 97 2.1818580 1 251 2.9763367 2 + 98 2.2389712 1 252 3.0908132 2 + 99 2.2438471 1 253 3.1070845 2 + 100 2.2671360 1 254 3.1588635 2 + 101 2.3021801 1 255 3.2024684 2 + 102 2.3335277 1 256 3.2492881 2 + 103 2.3520583 1 257 3.2835794 2 + 104 2.4231825 1 258 3.3388694 2 + 105 2.4344293 1 259 3.3709906 2 + 106 2.4626589 1 260 3.3790413 2 + 107 2.4711129 1 261 3.4427363 2 + 108 2.5074380 1 262 3.4518720 2 + 109 2.5365428 1 263 3.5467077 2 + 110 2.5699022 1 264 3.7230300 2 + 111 2.7211426 1 265 3.8422202 2 + 112 2.7402161 1 266 3.9400797 2 + 113 2.7580934 1 267 3.9448226 2 + 114 2.8147102 1 268 4.0218237 2 + 115 2.8970919 1 269 4.0980776 2 + 116 2.9291964 1 270 4.6145929 2 + 117 2.9310961 1 271 4.6243617 2 + 118 2.9506654 1 272 4.6595749 2 + 119 2.9763367 1 273 4.6812578 2 + 120 3.0802572 1 274 4.9243041 2 + 121 3.0908132 1 275 4.9945257 2 + 122 3.1588635 1 276 5.4727089 2 + 123 3.2024684 1 277 5.5228432 2 + 124 3.2214362 1 278 5.5250465 2 + 125 3.2622658 1 279 5.5251611 2 + 126 3.2835794 1 280 5.5261912 2 + 127 3.3388694 1 281 5.8592234 2 + 128 3.3709906 1 282 5.9011016 2 + 129 3.3790413 1 283 5.9222674 2 + 130 3.3860618 1 284 5.9359900 2 + 131 3.4518720 1 285 6.0904344 2 + 132 3.4796796 1 286 6.7515850 2 + 133 3.5467077 1 287 6.7522719 2 + 134 3.6350565 1 288 6.7599266 2 + 135 3.7230300 1 289 6.7706538 2 + 136 3.8213205 1 290 6.7749412 2 + 137 3.8422202 1 291 6.8162610 2 + 138 3.8479195 1 292 6.8315183 2 + 139 3.9400797 1 293 6.8850815 2 + 140 3.9448226 1 294 7.0080422 2 + 141 4.0424983 1 295 7.2654124 2 + 142 4.0980776 1 296 7.2853736 2 + 143 4.1299995 1 297 7.2943152 2 + 144 4.6145929 1 298 7.2989299 2 + 145 4.6243617 1 299 7.4935422 2 + 146 4.6255283 1 300 7.9705818 2 + 147 4.6595749 1 301 8.9709300 2 + 148 4.7544182 1 302 9.0396661 2 + 149 4.8664290 1 303 9.0755106 2 + 150 4.9243041 1 304 9.2175924 2 + 151 4.9945257 1 305 9.6067469 2 + 152 5.0222596 1 306 9.8298379 2 + 153 5.2345252 1 307 9.9347593 2 + 154 5.4727089 1 308 14.5987209 2 +------------------------------------------------------------------------ + -261.34218019600081 -31.919184578785313 -27.404147424297076 -27.394374252625926 -20.660438100038476 -20.658425461713374 -20.658425336754995 -11.384651685329095 -11.384649639921257 -11.384542061721364 -4.1207483297901568 -2.7093011819506163 -2.6985577675195982 -1.5066809405182608 -1.5044934709987954 -1.5044149362993569 -0.84009420884736175 -0.80580315208936570 -0.80130795371802610 -0.70752583396539226 -0.66241883395399570 -0.64664964400412439 -0.64074357432613527 -0.63333597551344412 -0.61926362546547153 -0.60050941708817807 -0.49077235389945995 -0.33742434557711487 -27.394374252627451 -20.658425336753460 -11.384649639920582 -2.6985577675191297 -1.5044934709978950 -0.80580315208881637 -0.66241883395377477 -0.64664964400472380 -0.63690906989300611 -0.63333597551296617 -0.61926362546517044 -0.49077235389967971 -0.33742434558001666 2.2230479413076765E-002 7.7326046150226382E-002 0.10210085410592099 0.11378196172317283 0.12491173524634348 0.15166937552036455 0.19622684543375046 0.24614014012281463 0.28157033911177509 0.33523606060843048 0.35367897365470885 0.36941127584944478 0.37099186362676700 0.43733664971647163 0.44332825329938819 0.48525728877517815 0.51885179142693771 0.52386509471465859 0.56257557047369633 0.56638043381494441 0.64222784929569976 0.67300937493004409 0.69644463567164572 0.71154354451459945 0.73081129152287194 0.76353408551667079 0.76531802486815215 0.81642822831777651 0.85673536185410193 0.85760160529093599 0.88666375357066018 0.93588054287782196 0.95095892986000263 0.97093810026987926 1.0152170616842131 1.0324233091843347 1.0962500856451172 1.1220537065883238 1.1279738519118896 1.2362461873814856 1.2391878875731352 1.3157586316879013 1.3753977626995035 1.4176477441565942 1.4646489524684854 1.4661548634074510 1.5003510142469925 1.5140407130897415 1.6470779731877194 1.7521352709330587 1.7909813098055580 1.8453557713276358 1.8759321904033306 1.9098364785264224 1.9219584096271902 2.1818579518816859 2.2389712312646046 2.2438470768548870 2.2671360275036720 2.3021800529484633 2.3335276683892467 2.3520583150514671 2.4231825399629159 2.4344292852613942 2.4626589166065580 2.4711128667829936 2.5074380159670646 2.5365427759708643 2.5699022412451642 2.7211426355993562 2.7402160688531176 2.7580934424972594 2.8147102106188715 2.8970919050977137 2.9291964467181977 2.9310961102208446 2.9506654336695615 2.9763366697898332 3.0802571795871665 3.0908131517875788 3.1588634905460493 3.2024684408556099 3.2214362079656573 3.2622657832479645 3.2835794142371060 3.3388694176245370 3.3709905841538315 3.3790412603974889 3.3860618031818270 3.4518720122173807 3.4796796105631413 3.5467077283476063 3.6350565325439965 3.7230300447604612 3.8213204864362975 3.8422201801857510 3.8479195202564682 3.9400796695144100 3.9448225962599111 4.0424982680946364 4.0980775535832246 4.1299995199913493 4.6145928585795808 4.6243617456515125 4.6255283126649358 4.6595748580872378 4.7544182083206250 4.8664290104691563 4.9243040932433537 4.9945256688041129 5.0222595899378613 5.2345251988272885 5.4727088953703342 5.5244082543021173 5.5251611366953188 5.5259768642000937 5.5261911548150788 5.8592233510345579 5.9199823186447436 5.9222673635086194 5.9359900403784094 6.0903101644061231 6.0904344214999746 6.7515849679388173 6.7599266205019406 6.7637598230386828 6.7706537644106550 6.7749412498742316 6.7856205669934129 6.8315182985597245 6.8850815246753143 6.9513843374509436 6.9800063198877851 7.0080421861102318 7.2654124365416504 7.2733248563535211 7.2853735852787445 7.2989298719828142 7.4935422037381940 7.4937032472433556 7.5124498288376493 7.9357516688099246 7.9705817846380089 8.1421803365857031 9.0270600840566200 9.0396661283782862 9.0755105681516302 9.1443961593975303 9.2175924162053420 9.6067468951536394 9.9347593433942816 10.056132522396796 10.199972966910597 14.598720919421583 14.643313337686127 14.874252942413390 0.10210085410822768 0.11378196172372983 0.13858450869273872 0.15166937552681506 0.19622684543879707 0.33523606073686446 0.37099186362683217 0.44332825344516941 0.48525728880465036 0.51885179143042948 0.52849860793788439 0.56257557047859497 0.64222784991318127 0.69644463571205806 0.76531802487453715 0.81642822832936612 0.82052953044566390 0.85760160529507889 0.88666375358817251 0.90120989573062482 0.95095892987044151 0.97093810034167793 1.0152170618354643 1.0962500863703770 1.1220537067361707 1.1604179502858067 1.2362461884780775 1.3753977627664740 1.4646489524819806 1.4661548634171799 1.6470779732026473 1.7751048517471260 1.7909813098073171 1.8453557713383690 1.8759321904244548 1.9219584096490492 2.1780766346666263 2.1818579519418098 2.2438470768658423 2.3021800529498142 2.3520583150658729 2.3912794964231745 2.4344292853380347 2.4626589166165362 2.5074380159895386 2.5699022413177595 2.7211426356070700 2.7579307530478050 2.7580934425819343 2.8535195907737569 2.8970919050995501 2.9246544042967333 2.9291964467706384 2.9763366698101308 3.0908131517879514 3.1070844615910587 3.1588634905634030 3.2024684408906738 3.2492881019691491 3.2835794142502159 3.3388694176462934 3.3709905843398915 3.3790412604130906 3.4427362977979912 3.4518720122261586 3.5467077283714099 3.7230300456089016 3.8422201802697549 3.9400796695213862 3.9448225962637160 4.0218237121466807 4.0980775535879594 4.6145928585964509 4.6243617456557713 4.6595748581045422 4.6812577513200386 4.9243040935046745 4.9945256688169373 5.4727088953879415 5.5228431958685240 5.5250464985199823 5.5251611366944449 5.5261911548148834 5.8592233510367757 5.9011015779211426 5.9222673635090715 5.9359900403779600 6.0904344215211905 6.7515849679394560 6.7522718631210301 6.7599266205015347 6.7706537644114251 6.7749412498782196 6.8162609513703005 6.8315182985583958 6.8850815246767905 7.0080421861268523 7.2654124365409087 7.2853735852788519 7.2943152378345362 7.2989298719883529 7.4935422037267614 7.9705817847363463 8.9709300195043422 9.0396661283802526 9.0755105681521595 9.2175924162363057 9.6067468951534334 9.8298379076173248 9.9347593434282775 14.598720919358506 + @CHECKOUT-I, Total execution time (CPU/WALL): 2805.08/ 713.91 seconds. +--executable xvtran finished with status 0 in 714.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320357218 + PPPH 196196611 + PPHH 30061371 + PHPH 15472475 + PHHH 4744563 + HHHH 188524 + + TOTAL 567020762 + @CHECKOUT-I, Total execution time (CPU/WALL): 77.46/ 73.55 seconds. +--executable xintprc finished with status 0 in 74.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.85/ 12.90 seconds. +--executable xfillfc finished with status 0 in 12.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00125 2.00125 2.00079 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98047 1.98033 1.98033 1.98021 1.96124 1.96116 1.96116 + 1.95996 1.94988 1.93896 1.93896 1.93821 1.93821 1.93613 1.93492 + 1.93492 1.93127 1.92998 1.92998 1.91390 1.90390 1.90390 1.87474 + 1.87474 0.12008 0.12008 0.10217 0.10217 0.08522 0.07810 0.06825 + 0.06634 0.06634 0.02748 0.02613 0.02613 0.02388 0.02339 0.02339 + 0.02094 0.01784 0.01784 0.01312 0.01284 0.01284 0.01244 0.01224 + 0.01038 0.01012 0.01012 0.00924 0.00922 0.00922 0.00904 0.00904 + 0.00868 0.00868 0.00865 0.00865 0.00847 0.00801 0.00799 0.00792 + 0.00792 0.00742 0.00709 0.00706 0.00706 0.00697 0.00697 0.00658 + 0.00658 0.00594 0.00594 0.00542 0.00542 0.00536 0.00500 0.00446 + 0.00446 0.00422 0.00387 0.00387 0.00335 0.00335 0.00330 0.00307 + 0.00307 0.00305 0.00294 0.00274 0.00274 0.00253 0.00242 0.00242 + 0.00225 0.00225 0.00225 0.00211 0.00211 0.00183 0.00173 0.00159 + 0.00159 0.00156 0.00156 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00116 0.00115 0.00108 0.00108 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00077 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00041 0.00041 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2506.30/ 459.08 seconds. +--executable xdens finished with status 0 in 459.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 167.73/ 152.86 seconds. +--executable xanti finished with status 0 in 153.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2284.06/ 76.92 seconds. +--executable xbcktrn finished with status 0 in 77.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.4030810635 + FE#1 y 0.0000000001 + C #2 x 1.2235626593 + C #2 y -0.0000000000 + C #3 x 0.1548524101 + C #3 y 1.3446648758 + C #3 z -2.3290278842 + C #4 x 0.0774262050 + C #4 y -1.3446648758 + O #5 x -1.6054458979 + O #5 y 0.0000000000 + O #6 x -0.1689842933 + O #6 y -1.6207890385 + O #6 z 2.8072889631 + O #7 x -0.0844921467 + O #7 y 1.6207890385 + + + FE#1 0.4030810635 0.0000000001 0.0000000000 + C #2 1.2235626593 -0.0000000000 0.0000000000 + C #3 1 0.0774262050 0.6723324379 -1.1645139421 + C #3 2 0.0774262050 0.6723324379 1.1645139421 + C #4 0.0774262050 -1.3446648758 0.0000000000 + O #5 -1.6054458979 0.0000000000 0.0000000000 + O #6 1 -0.0844921467 -0.8103945193 1.4036444815 + O #6 2 -0.0844921467 -0.8103945193 -1.4036444815 + O #7 -0.0844921467 1.6207890385 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -47.2272562583 + FE#1 y -0.0000000007 + C #2 x 9.5926092449 + C #2 y 0.0000000007 + C #3 x -11.1508131404 + C #3 y 6.9636668943 + C #3 z -12.0614248591 + C #4 x -5.5754065684 + C #4 y -6.9636668958 + O #5 x 56.3847243496 + O #5 y -0.0000000001 + O #6 x -1.3492384184 + O #6 y 53.4896279155 + O #6 z -92.6467532278 + O #7 x -0.6746192090 + O #7 y -53.4896279140 + + + FE#1 -47.2272562583 -0.0000000007 0.0000000000 + C #2 9.5926092449 0.0000000007 0.0000000000 + C #3 1 -5.5754065702 3.4818334472 -6.0307124296 + C #3 2 -5.5754065702 3.4818334472 6.0307124296 + C #4 -5.5754065684 -6.9636668958 0.0000000000 + O #5 56.3847243496 -0.0000000001 0.0000000000 + O #6 1 -0.6746192092 26.7448139578 -46.3233766139 + O #6 2 -0.6746192092 26.7448139578 46.3233766139 + O #7 -0.6746192090 -53.4896279140 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2389732961 + FE#1 y -0.0000000001 + C #2 x 0.4781035266 + C #2 y -0.0000000000 + C #3 x 0.0767491220 + C #3 y 0.5031714606 + C #3 z -0.8715185348 + C #4 x 0.0383745610 + C #4 y -0.5031714604 + O #5 x -0.7155773477 + O #5 y 0.0000000000 + O #6 x -0.0777487720 + O #6 y -0.7141501136 + O #6 z 1.2369442810 + O #7 x -0.0388743860 + O #7 y 0.7141501135 + + + FE#1 0.2389732961 -0.0000000001 0.0000000000 + C #2 0.4781035266 -0.0000000000 0.0000000000 + C #3 1 0.0383745610 0.2515857303 -0.4357592674 + C #3 2 0.0383745610 0.2515857303 0.4357592674 + C #4 0.0383745610 -0.5031714604 0.0000000000 + O #5 -0.7155773477 0.0000000000 0.0000000000 + O #6 1 -0.0388743860 -0.3570750568 0.6184721405 + O #6 2 -0.0388743860 -0.3570750568 -0.6184721405 + O #7 -0.0388743860 0.7141501135 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.04306253 -5.19294789 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.53 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 25.5872423372 + FE#1 y 0.0000000008 + C #2 x -2.2036128652 + C #2 y -0.0000000007 + C #3 x 5.3965656179 + C #3 y -1.3899538607 + C #3 z 2.4074706982 + C #4 x 2.6982828072 + C #4 y 1.3899538620 + O #5 x -31.9595858921 + O #5 y 0.0000000000 + O #6 x 0.3207386634 + O #6 y -30.1517575937 + O #6 z 52.2243760901 + O #7 x 0.1603693316 + O #7 y 30.1517575923 + + + FE#1 25.5872423372 0.0000000008 0.0000000000 + C #2 -2.2036128652 -0.0000000007 0.0000000000 + C #3 1 2.6982828089 -0.6949769303 1.2037353491 + C #3 2 2.6982828089 -0.6949769303 -1.2037353491 + C #4 2.6982828072 1.3899538620 0.0000000000 + O #5 -31.9595858921 0.0000000000 0.0000000000 + O #6 1 0.1603693317 -15.0758787969 26.1121880450 + O #6 2 0.1603693317 -15.0758787969 -26.1121880450 + O #7 0.1603693316 30.1517575923 0.0000000000 + + + Evaluation of 2e integral derivatives required 3800.16 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0009636519 + FE#1 y 0.0000000000 + C #2 x 0.0015832048 + C #2 y -0.0000000000 + C #3 x 0.0003722006 + C #3 y 0.0005255819 + C #3 z -0.0009103346 + C #4 x 0.0001861003 + C #4 y -0.0005255819 + O #5 x -0.0012800167 + O #5 y 0.0000000000 + O #6 x 0.0000681086 + O #6 y 0.0002251036 + O #6 z -0.0003898908 + O #7 x 0.0000340543 + O #7 y -0.0002251036 + + + FE#1 -0.0009636519 0.0000000000 0.0000000000 + C #2 0.0015832048 -0.0000000000 0.0000000000 + C #3 1 0.0001861003 0.0002627910 -0.0004551673 + C #3 2 0.0001861003 0.0002627910 0.0004551673 + C #4 0.0001861003 -0.0005255819 0.0000000000 + O #5 -0.0012800167 0.0000000000 0.0000000000 + O #6 1 0.0000340543 0.0001125518 -0.0001949454 + O #6 2 0.0000340543 0.0001125518 0.0001949454 + O #7 0.0000340543 -0.0002251036 0.0000000000 + + + Molecular gradient norm 0.262E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.52277927 -1.32877261 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3804.66/ 512.11 seconds. +--executable xvdint finished with status 0 in 512.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 9. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000963651903121 0.000000000000544 0.000000000000000 + 0.001583204835175 -0.000000000000225 0.000000000000000 + 0.000186100276516 0.000262790951858 -0.000455167280574 + 0.000186100276516 0.000262790951858 0.000455167280574 + 0.000186100276439 -0.000525581903910 0.000000000000000 + -0.001280016701076 0.000000000000070 0.000000000000000 + 0.000034054313300 0.000112551789910 -0.000194945418880 + 0.000034054313300 0.000112551789910 0.000194945418880 + 0.000034054313345 -0.000225103579797 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .16724E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.302418287747347 0.001583204835131 + [rFeCE] 3.471305482823034 0.000523193855134 + [aCAxC] 1.583404251542056 -0.000501721164054 + [rFeCE] 3.471305482823034 0.000523193855134 + [aCAxC] 1.583404251542056 -0.000501721164054 + [dC ] 2.094395102393195 -0.000000000000000 + [rFeCE] 3.471305482823034 0.000523193855134 + [aCAxC] 1.583404251542056 -0.000501721164054 + [dnC ] -2.094395102393195 -0.000000000001329 + [rFeOA] 5.478804665053707 -0.001280016701119 + [aCAxC] 1.583404251542056 -0.000501721164054 + [d0 ] 0.000000000000000 0.000000000000086 + [rFeOE] 5.640422731834613 0.000225524470160 + [aCAxO] 1.557885692676731 -0.000175672804336 + [d0 ] 0.000000000000000 0.000000000000086 + [rFeOE] 5.640422731834613 0.000225524470160 + [aCAxO] 1.557885692676731 -0.000175672804336 + [d0 ] 0.000000000000000 0.000000000000086 + [rFeOE] 5.640422731834613 0.000225524470160 + [aCAxO] 1.557885692676731 -0.000175672804336 + [d0 ] -0.000000000000000 0.000000000000086 + 8 -1 0 **** + Hessian from cycle 8 read. + BFGS update using last two gradients and previous step. + Optimization cycle 9. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.480057 -0.081298 0.004207 -0.754835 -0.313780 + rFeCE -0.081298 1.402842 -0.182360 -0.320800 -0.944300 + aCAxC 0.004207 -0.182360 0.975176 -0.030952 0.189926 + rFeOA -0.754835 -0.320800 -0.030952 1.374280 -0.134031 + rFeOE -0.313780 -0.944300 0.189926 -0.134031 1.304834 + aCAxO -0.037477 0.242194 -0.667650 -0.027616 -0.194484 + + aCAxO + rFeCA -0.037477 + rFeCE 0.242194 + aCAxC -0.667650 + rFeOA -0.027616 + rFeOE -0.194484 + aCAxO 0.589071 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.180532 0.361153 0.552862 0.064874 0.646012 + rFeCE 0.152157 0.534876 -0.415161 -0.265999 -0.272854 + aCAxC 0.546906 -0.218891 -0.065321 -0.745493 0.212455 + rFeOA 0.194249 0.392689 0.581753 -0.104059 -0.601762 + rFeOE 0.218325 0.541966 -0.422422 0.282051 0.264187 + aCAxO 0.748166 -0.296026 -0.028998 0.528106 -0.176550 + + 6 + rFeCA 0.331332 + rFeCE 0.610894 + aCAxC -0.218673 + rFeOA -0.310934 + rFeOE -0.575169 + aCAxO 0.204230 + The eigenvalues of the Hessian matrix: + 0.07731 0.09620 0.98804 1.30653 2.10083 2.55735 + Gradients along Hessian eigenvectors: + -0.00052 0.00108 -0.00034 0.00069 0.00149 0.00141 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00801. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0015832048 -0.0017560690 1.7475644901 1.7458084212 + rFeCE 0.0005231939 -0.0015600776 1.8369357446 1.8353756670 + aCAxC -0.0005017212 0.1844986373 90.7223808764 90.9068795137 + rFeOA -0.0012800167 -0.0011861905 2.8992585575 2.8980723669 + rFeOE 0.0002255245 -0.0014555433 2.9847831549 2.9833276115 + aCAxO -0.0001756728 0.2655034164 89.2602751542 89.5257785706 +-------------------------------------------------------------------------- + Minimum force: 0.000175673 / RMS force: 0.000889959 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0307460666 0.0403267121 0.0403267121 + Rotational constants (in MHz): + 921.7440184939 1208.9645851463 1208.9645851463 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.75901173 -0.00000000 0.00000000 + C 6 2.54008806 -0.00000000 0.00000000 + C 6 -0.81390672 1.73396146 -3.00330934 + C 6 -0.81390672 -3.46792291 -0.00000000 + C 6 -0.81390672 1.73396146 3.00330934 + O 8 4.71755136 -0.00000000 0.00000000 + O 8 -0.71235080 2.81873953 -4.88220007 + O 8 -0.71235080 -5.63747905 -0.00000000 + O 8 -0.71235080 2.81873953 4.88220007 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74581 0.00000 + C [ 3] 1.83538 2.55301 0.00000 + C [ 4] 1.83538 2.55301 3.17857 0.00000 + C [ 5] 1.83538 2.55301 3.17857 3.17857 0.00000 + O [ 6] 2.89807 1.15226 3.45482 3.45482 3.45482 + O [ 7] 2.98333 3.44411 1.14934 4.21247 4.21247 + O [ 8] 2.98333 3.44411 4.21247 1.14934 4.21247 + O [ 9] 2.98333 3.44411 4.21247 4.21247 1.14934 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.14197 0.00000 + O [ 8] 4.14197 5.16710 0.00000 + O [ 9] 4.14197 5.16710 5.16710 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0307460666 0.0403267121 0.0403267121 + Rotational constants (in MHz): + 921.7440184939 1208.9645851463 1208.9645851463 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.65/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.759011734080796 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 584.1480285310 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.17/ 0.17 SECONDS. + @TWOEL-I, 150112820 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 218631042 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 112670766 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 481414628. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4387.99/ 189.12 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4389.18/ 189.43 seconds. +--executable xvmol finished with status 0 in 189.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.96/ 0.09 seconds. +--executable xvmol2ja finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.349677804799285 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.348181814646523 0.1724588523D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.348037267438485 0.2769895066D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.348033894214950 0.4943212659D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.348036126189072 0.1039431820D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.348036738459996 0.5022368114D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.348036920072445 0.9501915485D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.348036957211207 0.4917786849D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.348036964189760 0.1703833366D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.348036964501716 0.2978674245D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.348036964632684 0.1661215772D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.348036964795483 0.2706695482D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.348036964830953 0.1221649784D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.348036964835046 0.7262218453D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.348036964790936 0.4385495713D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.348036964812309 0.1463123218D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.348036964801850 0.1488754220D-05 + current occupation vector + 28 13 + 28 13 + 17 -1713.348036964790481 0.6809667741D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.348036964809580 0.1923259383D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.348036964815037 0.5105168155D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.348036964820494 0.2722273285D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.348036964823677 0.4111051144D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.348036964792755 0.2529059850D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.348036964839594 0.3801398352D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.348036964804123 0.4672874709D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.348036964819585 0.2796578569D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001378 + E(SCF)= -1713.348036964828225 0.2631811657D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3425910110 -7111.4934427488 A1 A' (1) + 2 2 -31.9197580854 -868.5807752959 A1 A' (1) + 3 3 -27.4046983487 -745.7197537274 A1 A' (1) + 4 4 -27.3949254565 -745.4538198108 E A' (1) + 5 185 -27.3949254565 -745.4538198108 E A'' (2) + 6 5 -20.6601357144 -562.1908740203 A1 A' (1) + 7 6 -20.6585053590 -562.1465097953 A' (1) + 8 7 -20.6585052377 -562.1465064947 A' (1) + 9 186 -20.6585052377 -562.1465064947 A'' (2) + 10 8 -11.3846842448 -309.7930078729 A' (1) + 11 187 -11.3846822569 -309.7929537796 A'' (2) + 12 9 -11.3846822569 -309.7929537796 A' (1) + 13 10 -11.3845077806 -309.7882060394 A1 A' (1) + 14 11 -4.1213225818 -112.1468888877 A1 A' (1) + 15 12 -2.7098602992 -73.7390475629 A1 A' (1) + 16 13 -2.6991239436 -73.4468964731 E A' (1) + 17 188 -2.6991239436 -73.4468964731 E A'' (2) + 18 14 -1.5061615554 -40.9847395460 A1 A' (1) + 19 189 -1.5046074581 -40.9424504088 E A'' (2) + 20 15 -1.5046074581 -40.9424504088 E A' (1) + 21 16 -1.5043937053 -40.9366338988 A1 A' (1) + 22 17 -0.8400554513 -22.8590709613 A1 A' (1) + 23 190 -0.8058955561 -21.9295329582 E A'' (2) + 24 18 -0.8058955561 -21.9295329582 E A' (1) + 25 19 -0.8012900040 -21.8042095135 A1 A' (1) + 26 20 -0.7074545822 -19.2508178730 A1 A' (1) + 27 191 -0.6621265326 -18.0173789383 E A'' (2) + 28 21 -0.6621265326 -18.0173789383 E A' (1) + 29 22 -0.6468394354 -17.6013958761 E A' (1) + 30 192 -0.6468394354 -17.6013958761 E A'' (2) + 31 23 -0.6409462622 -17.4410344790 A1 A' (1) + 32 193 -0.6370293227 -17.3344491369 A2 A'' (2) + 33 194 -0.6336583380 -17.2427199808 E A'' (2) + 34 24 -0.6336583380 -17.2427199808 E A' (1) + 35 25 -0.6192634342 -16.8510147341 E A' (1) + 36 195 -0.6192634342 -16.8510147341 E A'' (2) + 37 26 -0.6009474151 -16.3526105166 A1 A' (1) + 38 27 -0.4911592463 -13.3651225602 E A' (1) + 39 196 -0.4911592463 -13.3651225602 E A'' (2) + 40 28 -0.3377528872 -9.1907233075 E A' (1) + 41 197 -0.3377528872 -9.1907233074 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0219769685 0.5980237147 A1 A' (1) + 43 30 0.0770521191 2.0966947547 A1 A' (1) + 44 31 0.1022245023 2.7816701243 E A' (1) + 45 198 0.1022245023 2.7816701244 E A'' (2) + 46 32 0.1139461601 3.1006326486 E A' (1) + 47 199 0.1139461601 3.1006326486 E A'' (2) + 48 33 0.1246617545 3.3922187976 A1 A' (1) + 49 200 0.1385994968 3.7714840464 A2 A'' (2) + 50 201 0.1517637304 4.1297010549 E A'' (2) + 51 34 0.1517637304 4.1297010552 E A' (1) + 52 202 0.1957740741 5.3272833906 E A'' (2) + 53 35 0.1957740741 5.3272833907 E A' (1) + 54 36 0.2466233462 6.7109624283 A1 A' (1) + 55 37 0.2812281149 7.6526060583 A1 A' (1) + 56 203 0.3350041972 9.1159276505 E A'' (2) + 57 38 0.3350041973 9.1159276541 E A' (1) + 58 39 0.3535467073 9.6204950025 A1 A' (1) + 59 40 0.3701836055 10.0732080182 A1 A' (1) + 60 41 0.3713690321 10.1054651162 E A' (1) + 61 204 0.3713690321 10.1054651162 E A'' (2) + 62 42 0.4372182928 11.8973145938 A1 A' (1) + 63 205 0.4434739472 12.0675396057 E A'' (2) + 64 43 0.4434739475 12.0675396121 E A' (1) + 65 206 0.4850281338 13.1982865099 E A'' (2) + 66 44 0.4850281339 13.1982865109 E A' (1) + 67 45 0.5190558598 14.1242280076 E A' (1) + 68 207 0.5190558598 14.1242280076 E A'' (2) + 69 46 0.5241021749 14.2615452226 A1 A' (1) + 70 208 0.5285088623 14.3814572817 A2 A'' (2) + 71 209 0.5626606298 15.3107741205 E A'' (2) + 72 47 0.5626606298 15.3107741207 E A' (1) + 73 48 0.5663558635 15.4113265432 A1 A' (1) + 74 210 0.6429525714 17.4956289272 E A'' (2) + 75 49 0.6429525722 17.4956289506 E A' (1) + 76 50 0.6726079239 18.3025920963 A1 A' (1) + 77 211 0.6962844186 18.9468622705 E A'' (2) + 78 51 0.6962844187 18.9468622721 E A' (1) + 79 52 0.7119667390 19.3735999043 A1 A' (1) + 80 53 0.7307307568 19.8841947851 A1 A' (1) + 81 54 0.7630107445 20.7625779070 A1 A' (1) + 82 55 0.7656602027 20.8346733308 E A' (1) + 83 212 0.7656602027 20.8346733308 E A'' (2) + 84 213 0.8162300914 22.2107499584 E A'' (2) + 85 56 0.8162300914 22.2107499585 E A' (1) + 86 214 0.8206143407 22.3300514497 A2 A'' (2) + 87 57 0.8577238862 23.3398535188 E A' (1) + 88 215 0.8577238862 23.3398535188 E A'' (2) + 89 58 0.8584015794 23.3582944885 A1 A' (1) + 90 216 0.8865854233 24.1252158697 E A'' (2) + 91 59 0.8865854233 24.1252158703 E A' (1) + 92 217 0.9012669804 24.5247213491 A2 A'' (2) + 93 60 0.9351674223 25.4471992722 A1 A' (1) + 94 218 0.9513605338 25.8878362364 E A'' (2) + 95 61 0.9513605338 25.8878362367 E A' (1) + 96 219 0.9710828241 26.4245070388 E A'' (2) + 97 62 0.9710828242 26.4245070424 E A' (1) + 98 220 1.0179125735 27.6988093064 E A'' (2) + 99 63 1.0179125737 27.6988093118 E A' (1) + 100 64 1.0336618932 28.1273700823 A1 A' (1) + 101 221 1.0962422183 29.8302673003 E A'' (2) + 102 65 1.0962422192 29.8302673259 E A' (1) + 103 222 1.1217747067 30.5250416324 E A'' (2) + 104 66 1.1217747069 30.5250416387 E A' (1) + 105 67 1.1287646205 30.7152468567 A1 A' (1) + 106 223 1.1613485436 31.6019004796 A2 A'' (2) + 107 224 1.2362704977 33.6406304997 E A'' (2) + 108 68 1.2362704991 33.6406305363 E A' (1) + 109 69 1.2380979548 33.6903581338 A1 A' (1) + 110 70 1.3164143368 35.8214552323 A1 A' (1) + 111 225 1.3735079469 37.3750513451 E A'' (2) + 112 71 1.3735079469 37.3750513454 E A' (1) + 113 72 1.4182389276 38.5922432113 A1 A' (1) + 114 226 1.4650094188 39.8649329806 E A'' (2) + 115 73 1.4650094189 39.8649329815 E A' (1) + 116 74 1.4683575036 39.9560389996 E A' (1) + 117 227 1.4683575036 39.9560389996 E A'' (2) + 118 75 1.4999387641 40.8154087871 A1 A' (1) + 119 76 1.5126563722 41.1614724963 A1 A' (1) + 120 228 1.6466550626 44.8077622359 E A'' (2) + 121 77 1.6466550626 44.8077622363 E A' (1) + 122 78 1.7521686873 47.6789339328 A1 A' (1) + 123 229 1.7751037024 48.3030274208 A2 A'' (2) + 124 79 1.7909286522 48.7336461975 E A' (1) + 125 230 1.7909286522 48.7336461975 E A'' (2) + 126 231 1.8455730455 50.2205957325 E A'' (2) + 127 80 1.8455730455 50.2205957329 E A' (1) + 128 232 1.8753167599 51.0299633504 E A'' (2) + 129 81 1.8753167599 51.0299633511 E A' (1) + 130 82 1.9102829931 51.9814429277 A1 A' (1) + 131 233 1.9240834155 52.3569715119 E A'' (2) + 132 83 1.9240834155 52.3569715130 E A' (1) + 133 234 2.1785842833 59.2822922015 A2 A'' (2) + 134 235 2.1825405256 59.3899470276 E A'' (2) + 135 84 2.1825405256 59.3899470287 E A' (1) + 136 85 2.2401354512 60.9571846312 A1 A' (1) + 137 236 2.2437515513 61.0555837154 E A'' (2) + 138 86 2.2437515513 61.0555837156 E A' (1) + 139 87 2.2672401610 61.6947412801 A1 A' (1) + 140 237 2.3021032579 62.6434143779 E A'' (2) + 141 88 2.3021032579 62.6434143779 E A' (1) + 142 89 2.3337941207 63.5057665944 A1 A' (1) + 143 90 2.3514837713 63.9871264596 E A' (1) + 144 238 2.3514837713 63.9871264597 E A'' (2) + 145 239 2.3911917679 65.0676359795 A2 A'' (2) + 146 91 2.4224320366 65.9177269096 A1 A' (1) + 147 240 2.4349644279 66.2587506140 E A'' (2) + 148 92 2.4349644281 66.2587506172 E A' (1) + 149 93 2.4642033976 67.0543834268 E A' (1) + 150 241 2.4642033976 67.0543834272 E A'' (2) + 151 94 2.4714739975 67.2522265088 A1 A' (1) + 152 95 2.5084852908 68.2593550006 E A' (1) + 153 242 2.5084852908 68.2593550018 E A'' (2) + 154 96 2.5372306345 69.0415555695 A1 A' (1) + 155 243 2.5691035534 69.9088617869 E A'' (2) + 156 97 2.5691035535 69.9088617894 E A' (1) + 157 244 2.7231228112 74.0999388607 E A'' (2) + 158 98 2.7231228112 74.0999388609 E A' (1) + 159 99 2.7401862481 74.5642585840 A1 A' (1) + 160 245 2.7580517490 75.0504035784 A2 A'' (2) + 161 246 2.7580775227 75.0511049166 E A'' (2) + 162 100 2.7580775228 75.0511049196 E A' (1) + 163 101 2.8142818811 76.5805032628 A1 A' (1) + 164 247 2.8543849741 77.6717639023 A2 A'' (2) + 165 248 2.8968920710 78.8284408133 E A'' (2) + 166 102 2.8968920710 78.8284408134 E A' (1) + 167 249 2.9240983365 79.5687609347 A2 A'' (2) + 168 250 2.9292144484 79.7079774149 E A'' (2) + 169 103 2.9292144484 79.7079774167 E A' (1) + 170 104 2.9303711428 79.7394526701 A1 A' (1) + 171 105 2.9500457078 80.2748248038 A1 A' (1) + 172 106 2.9766842283 80.9996957978 E A' (1) + 173 251 2.9766842283 80.9996957983 E A'' (2) + 174 107 3.0816782896 83.8567294550 A1 A' (1) + 175 108 3.0908023285 84.1050071751 E A' (1) + 176 252 3.0908023285 84.1050071752 E A'' (2) + 177 253 3.1061577501 84.5228494380 A2 A'' (2) + 178 254 3.1580324858 85.9344327619 E A'' (2) + 179 109 3.1580324859 85.9344327624 E A' (1) + 180 255 3.2022101138 87.1365671332 E A'' (2) + 181 110 3.2022101138 87.1365671343 E A' (1) + 182 111 3.2218455013 87.6708731919 A1 A' (1) + 183 256 3.2490381986 88.4108241033 A2 A'' (2) + 184 112 3.2634778897 88.8037480746 A1 A' (1) + 185 257 3.2839990722 89.3621578392 E A'' (2) + 186 113 3.2839990722 89.3621578396 E A' (1) + 187 258 3.3395620160 90.8741024068 E A'' (2) + 188 114 3.3395620161 90.8741024076 E A' (1) + 189 259 3.3701848483 91.7073920368 E A'' (2) + 190 115 3.3701848486 91.7073920431 E A' (1) + 191 260 3.3781770440 91.9248707360 E A'' (2) + 192 116 3.3781770440 91.9248707365 E A' (1) + 193 117 3.3875159415 92.1789950590 A1 A' (1) + 194 261 3.4438458744 93.7118104587 A2 A'' (2) + 195 118 3.4522619378 93.9408231873 E A' (1) + 196 262 3.4522619378 93.9408231874 E A'' (2) + 197 119 3.4786280998 94.6582829294 A1 A' (1) + 198 263 3.5466495607 96.5092409804 E A'' (2) + 199 120 3.5466495607 96.5092409812 E A' (1) + 200 121 3.6358039243 98.9352545516 A1 A' (1) + 201 264 3.7224076022 101.2918604354 E A'' (2) + 202 122 3.7224076032 101.2918604606 E A' (1) + 203 123 3.8187904340 103.9145706231 A1 A' (1) + 204 265 3.8437260169 104.5931023300 E A'' (2) + 205 124 3.8437260169 104.5931023313 E A' (1) + 206 125 3.8478816261 104.7061822045 A1 A' (1) + 207 266 3.9404667468 107.2255514211 E A'' (2) + 208 126 3.9404667468 107.2255514214 E A' (1) + 209 267 3.9469246657 107.4012803304 E A'' (2) + 210 127 3.9469246657 107.4012803305 E A' (1) + 211 268 4.0237569101 109.4919919882 A2 A'' (2) + 212 128 4.0440109842 110.0431333661 A1 A' (1) + 213 269 4.0995769511 111.5551601928 E A'' (2) + 214 129 4.0995769511 111.5551601929 E A' (1) + 215 130 4.1311150337 112.4133550512 A1 A' (1) + 216 270 4.6140986276 125.5560068014 E A'' (2) + 217 131 4.6140986276 125.5560068019 E A' (1) + 218 132 4.6236735247 125.8165529960 E A' (1) + 219 271 4.6236735247 125.8165529962 E A'' (2) + 220 133 4.6256904007 125.8714349829 A1 A' (1) + 221 272 4.6596667662 126.7959788916 E A'' (2) + 222 134 4.6596667662 126.7959788924 E A' (1) + 223 273 4.6826670040 127.4218471792 A2 A'' (2) + 224 135 4.7551560991 129.3943757385 A1 A' (1) + 225 136 4.8652726954 132.3908006596 A1 A' (1) + 226 274 4.9261873968 134.0483739557 E A'' (2) + 227 137 4.9261873972 134.0483739648 E A' (1) + 228 138 4.9970232818 135.9759163801 E A' (1) + 229 275 4.9970232818 135.9759163803 E A'' (2) + 230 139 5.0251577883 136.7414952217 A1 A' (1) + 231 140 5.2368203364 142.5011259699 A1 A' (1) + 232 276 5.4746043426 148.9715577285 E A'' (2) + 233 141 5.4746043426 148.9715577292 E A' (1) + 234 277 5.5230610998 150.2901331293 A2 A'' (2) + 235 142 5.5246518396 150.3334193592 A1 A' (1) + 236 278 5.5250215036 150.3434784275 A2 A'' (2) + 237 279 5.5250804442 150.3450822826 E A'' (2) + 238 143 5.5250804442 150.3450822826 E A' (1) + 239 144 5.5259257332 150.3680837666 A1 A' (1) + 240 280 5.5261341379 150.3737547455 E A'' (2) + 241 145 5.5261341379 150.3737547455 E A' (1) + 242 146 5.8596128757 159.4481725367 E A' (1) + 243 281 5.8596128757 159.4481725368 E A'' (2) + 244 282 5.9010120720 160.5747019402 A2 A'' (2) + 245 147 5.9211576552 161.1228911275 A1 A' (1) + 246 283 5.9220012082 161.1458453711 E A'' (2) + 247 148 5.9220012082 161.1458453711 E A' (1) + 248 284 5.9361033573 161.5295843583 E A'' (2) + 249 149 5.9361033573 161.5295843583 E A' (1) + 250 285 6.0929552100 165.7977402589 E A'' (2) + 251 150 6.0929552100 165.7977402591 E A' (1) + 252 151 6.0949351268 165.8516165329 A1 A' (1) + 253 152 6.7517629579 183.7248104739 E A' (1) + 254 286 6.7517629579 183.7248104739 E A'' (2) + 255 287 6.7522068009 183.7368880551 A2 A'' (2) + 256 288 6.7598310793 183.9443552184 E A'' (2) + 257 153 6.7598310793 183.9443552185 E A' (1) + 258 154 6.7638453000 184.0535877175 A1 A' (1) + 259 155 6.7705612267 184.2363373717 E A' (1) + 260 289 6.7705612267 184.2363373717 E A'' (2) + 261 290 6.7751534796 184.3612989265 E A'' (2) + 262 156 6.7751534796 184.3612989266 E A' (1) + 263 157 6.7863285647 184.6653884517 A1 A' (1) + 264 291 6.8174744833 185.5129119844 A2 A'' (2) + 265 158 6.8323905526 185.9187988646 E A' (1) + 266 292 6.8323905526 185.9187988647 E A'' (2) + 267 159 6.8860851916 187.3799042738 E A' (1) + 268 293 6.8860851916 187.3799042738 E A'' (2) + 269 160 6.9514242057 189.1578692363 A1 A' (1) + 270 161 6.9789432762 189.9067012153 A1 A' (1) + 271 162 7.0078801026 190.6941122925 E A' (1) + 272 294 7.0078801026 190.6941122926 E A'' (2) + 273 163 7.2653915079 197.7013538729 E A' (1) + 274 295 7.2653915079 197.7013538730 E A'' (2) + 275 164 7.2731966642 197.9137429733 A1 A' (1) + 276 296 7.2857195030 198.2545067400 E A'' (2) + 277 165 7.2857195030 198.2545067400 E A' (1) + 278 297 7.2946154209 198.4965769747 A2 A'' (2) + 279 298 7.2994955493 198.6293720196 E A'' (2) + 280 166 7.2994955493 198.6293720199 E A' (1) + 281 167 7.4939303513 203.9202119621 E A' (1) + 282 299 7.4939303513 203.9202119621 E A'' (2) + 283 168 7.4939594820 203.9210046474 A1 A' (1) + 284 169 7.5134561349 204.4515355459 A1 A' (1) + 285 170 7.9362194077 215.9555090505 A1 A' (1) + 286 171 7.9739867007 216.9832093401 E A' (1) + 287 300 7.9739867008 216.9832093410 E A'' (2) + 288 172 8.1415084899 221.5417089738 A1 A' (1) + 289 301 8.9707198841 244.1056981391 A2 A'' (2) + 290 173 9.0271172250 245.6403478075 A1 A' (1) + 291 302 9.0401095666 245.9938873947 E A'' (2) + 292 174 9.0401095666 245.9938873948 E A' (1) + 293 175 9.0759012005 246.9678272669 E A' (1) + 294 303 9.0759012005 246.9678272669 E A'' (2) + 295 176 9.1460251954 248.8759981794 A1 A' (1) + 296 304 9.2197376363 250.8818156681 E A'' (2) + 297 177 9.2197376363 250.8818156688 E A' (1) + 298 305 9.6073255173 261.4286180986 E A'' (2) + 299 178 9.6073255173 261.4286180986 E A' (1) + 300 306 9.8320451203 267.5435493740 A2 A'' (2) + 301 307 9.9369677877 270.3986403037 E A'' (2) + 302 179 9.9369677877 270.3986403041 E A' (1) + 303 180 10.0590406208 273.7204109698 A1 A' (1) + 304 181 10.2004425930 277.5681542466 A1 A' (1) + 305 308 14.6096127851 397.5477748206 E A'' (2) + 306 182 14.6096127851 397.5477748213 E A' (1) + 307 183 14.6523800404 398.7115310019 A1 A' (1) + 308 184 14.8649791473 404.4966468110 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 182.72/ 100.94 seconds. +--executable xvscf finished with status 0 in 100.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150112820 AO integrals were read. + 134495230 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112670766 AO integrals were read. + 106762941 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218631042 AO integrals were read. + 210538529 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061616 1 147 6.0949351 1 + 2 -1.5046075 1 148 6.7517630 1 + 3 -1.5043937 1 149 6.7598311 1 + 4 -0.8400555 1 150 6.7638453 1 + 5 -0.8058956 1 151 6.7705612 1 + 6 -0.8012900 1 152 6.7751535 1 + 7 -0.7074546 1 153 6.7863286 1 + 8 -0.6621265 1 154 6.8323906 1 + 9 -0.6468394 1 155 6.8860852 1 + 10 -0.6409463 1 156 6.9514242 1 + 11 -0.6336583 1 157 6.9789433 1 + 12 -0.6192634 1 158 7.0078801 1 + 13 -0.6009474 1 159 7.2653915 1 + 14 -0.4911592 1 160 7.2731967 1 + 15 -0.3377529 1 161 7.2857195 1 + 16 -1.5046075 2 162 7.2994955 1 + 17 -0.8058956 2 163 7.4939304 1 + 18 -0.6621265 2 164 7.4939595 1 + 19 -0.6468394 2 165 7.5134561 1 + 20 -0.6370293 2 166 7.9362194 1 + 21 -0.6336583 2 167 7.9739867 1 + 22 -0.6192634 2 168 8.1415085 1 + 23 -0.4911592 2 169 9.0271172 1 + 24 -0.3377529 2 170 9.0401096 1 + 25 0.0219770 1 171 9.0759012 1 + 26 0.0770521 1 172 9.1460252 1 + 27 0.1022245 1 173 9.2197376 1 + 28 0.1139462 1 174 9.6073255 1 + 29 0.1246618 1 175 9.9369678 1 + 30 0.1517637 1 176 10.0590406 1 + 31 0.1957741 1 177 10.2004426 1 + 32 0.2466233 1 178 14.6096128 1 + 33 0.2812281 1 179 14.6523800 1 + 34 0.3350042 1 180 14.8649791 1 + 35 0.3535467 1 181 0.1022245 2 + 36 0.3701836 1 182 0.1139462 2 + 37 0.3713690 1 183 0.1385995 2 + 38 0.4372183 1 184 0.1517637 2 + 39 0.4434739 1 185 0.1957741 2 + 40 0.4850281 1 186 0.3350042 2 + 41 0.5190559 1 187 0.3713690 2 + 42 0.5241022 1 188 0.4434739 2 + 43 0.5626606 1 189 0.4850281 2 + 44 0.5663559 1 190 0.5190559 2 + 45 0.6429526 1 191 0.5285089 2 + 46 0.6726079 1 192 0.5626606 2 + 47 0.6962844 1 193 0.6429526 2 + 48 0.7119667 1 194 0.6962844 2 + 49 0.7307308 1 195 0.7656602 2 + 50 0.7630107 1 196 0.8162301 2 + 51 0.7656602 1 197 0.8206143 2 + 52 0.8162301 1 198 0.8577239 2 + 53 0.8577239 1 199 0.8865854 2 + 54 0.8584016 1 200 0.9012670 2 + 55 0.8865854 1 201 0.9513605 2 + 56 0.9351674 1 202 0.9710828 2 + 57 0.9513605 1 203 1.0179126 2 + 58 0.9710828 1 204 1.0962422 2 + 59 1.0179126 1 205 1.1217747 2 + 60 1.0336619 1 206 1.1613485 2 + 61 1.0962422 1 207 1.2362705 2 + 62 1.1217747 1 208 1.3735079 2 + 63 1.1287646 1 209 1.4650094 2 + 64 1.2362705 1 210 1.4683575 2 + 65 1.2380980 1 211 1.6466551 2 + 66 1.3164143 1 212 1.7751037 2 + 67 1.3735079 1 213 1.7909287 2 + 68 1.4182389 1 214 1.8455730 2 + 69 1.4650094 1 215 1.8753168 2 + 70 1.4683575 1 216 1.9240834 2 + 71 1.4999388 1 217 2.1785843 2 + 72 1.5126564 1 218 2.1825405 2 + 73 1.6466551 1 219 2.2437516 2 + 74 1.7521687 1 220 2.3021033 2 + 75 1.7909287 1 221 2.3514838 2 + 76 1.8455730 1 222 2.3911918 2 + 77 1.8753168 1 223 2.4349644 2 + 78 1.9102830 1 224 2.4642034 2 + 79 1.9240834 1 225 2.5084853 2 + 80 2.1825405 1 226 2.5691036 2 + 81 2.2401355 1 227 2.7231228 2 + 82 2.2437516 1 228 2.7580517 2 + 83 2.2672402 1 229 2.7580775 2 + 84 2.3021033 1 230 2.8543850 2 + 85 2.3337941 1 231 2.8968921 2 + 86 2.3514838 1 232 2.9240983 2 + 87 2.4224320 1 233 2.9292144 2 + 88 2.4349644 1 234 2.9766842 2 + 89 2.4642034 1 235 3.0908023 2 + 90 2.4714740 1 236 3.1061578 2 + 91 2.5084853 1 237 3.1580325 2 + 92 2.5372306 1 238 3.2022101 2 + 93 2.5691036 1 239 3.2490382 2 + 94 2.7231228 1 240 3.2839991 2 + 95 2.7401862 1 241 3.3395620 2 + 96 2.7580775 1 242 3.3701848 2 + 97 2.8142819 1 243 3.3781770 2 + 98 2.8968921 1 244 3.4438459 2 + 99 2.9292144 1 245 3.4522619 2 + 100 2.9303711 1 246 3.5466496 2 + 101 2.9500457 1 247 3.7224076 2 + 102 2.9766842 1 248 3.8437260 2 + 103 3.0816783 1 249 3.9404667 2 + 104 3.0908023 1 250 3.9469247 2 + 105 3.1580325 1 251 4.0237569 2 + 106 3.2022101 1 252 4.0995770 2 + 107 3.2218455 1 253 4.6140986 2 + 108 3.2634779 1 254 4.6236735 2 + 109 3.2839991 1 255 4.6596668 2 + 110 3.3395620 1 256 4.6826670 2 + 111 3.3701848 1 257 4.9261874 2 + 112 3.3781770 1 258 4.9970233 2 + 113 3.3875159 1 259 5.4746043 2 + 114 3.4522619 1 260 5.5230611 2 + 115 3.4786281 1 261 5.5250215 2 + 116 3.5466496 1 262 5.5250804 2 + 117 3.6358039 1 263 5.5261341 2 + 118 3.7224076 1 264 5.8596129 2 + 119 3.8187904 1 265 5.9010121 2 + 120 3.8437260 1 266 5.9220012 2 + 121 3.8478816 1 267 5.9361034 2 + 122 3.9404667 1 268 6.0929552 2 + 123 3.9469247 1 269 6.7517630 2 + 124 4.0440110 1 270 6.7522068 2 + 125 4.0995770 1 271 6.7598311 2 + 126 4.1311150 1 272 6.7705612 2 + 127 4.6140986 1 273 6.7751535 2 + 128 4.6236735 1 274 6.8174745 2 + 129 4.6256904 1 275 6.8323906 2 + 130 4.6596668 1 276 6.8860852 2 + 131 4.7551561 1 277 7.0078801 2 + 132 4.8652727 1 278 7.2653915 2 + 133 4.9261874 1 279 7.2857195 2 + 134 4.9970233 1 280 7.2946154 2 + 135 5.0251578 1 281 7.2994955 2 + 136 5.2368203 1 282 7.4939304 2 + 137 5.4746043 1 283 7.9739867 2 + 138 5.5246518 1 284 8.9707199 2 + 139 5.5250804 1 285 9.0401096 2 + 140 5.5259257 1 286 9.0759012 2 + 141 5.5261341 1 287 9.2197376 2 + 142 5.8596129 1 288 9.6073255 2 + 143 5.9211577 1 289 9.8320451 2 + 144 5.9220012 1 290 9.9369678 2 + 145 5.9361034 1 291 14.6096128 2 + 146 6.0929552 1 +------------------------------------------------------------------------ + -1.5061615553887562 -1.5046074580969531 -1.5043937052747549 -0.84005545125455761 -0.80589555613026254 -0.80129000400152139 -0.70745458215040979 -0.66212653261640908 -0.64683943544394040 -0.64094626218073980 -0.63365833803342853 -0.61926343421718599 -0.60094741514074668 -0.49115924625230301 -0.33775288717807861 -1.5046074580971194 -0.80589555613045794 -0.66212653261644283 -0.64683943544368339 -0.63702932269450430 -0.63365833803362548 -0.61926343421715391 -0.49115924625195961 -0.33775288717673313 2.1976968458631632E-002 7.7052119104991601E-002 0.10222450227606464 0.11394616006922424 0.12466175452228644 0.15176373043859304 0.19577407412022158 0.24662334618161166 0.28122811493434324 0.33500419732659675 0.35354670731425142 0.37018360552151058 0.37136903212987743 0.43721829276141366 0.44347394745604179 0.48502813388201887 0.51905585982080704 0.52410217492163558 0.56266062976646547 0.56635586352615663 0.64295257221539159 0.67260792394369673 0.69628441867946733 0.71196673904800212 0.73073075678595023 0.76301074450163853 0.76566020273532098 0.81623009135422742 0.85772388620331530 0.85840157941100059 0.88658542329949719 0.93516742233054662 0.95136053379252095 0.97108282419783909 1.0179125737445063 1.0336618932170507 1.0962422192010028 1.1217747069294139 1.1287646204971040 1.2362704990684898 1.2380979547619266 1.3164143368121906 1.3735079468763762 1.4182389275844540 1.4650094188703671 1.4683575036311067 1.4999387641222901 1.5126563721981268 1.6466550626132139 1.7521686873452664 1.7909286522163375 1.8455730454666959 1.8753167599356197 1.9102829930979262 1.9240834155091977 2.1825405256214223 2.2401354512236513 2.2437515512563047 2.2672401609733495 2.3021032579299314 2.3337941206765587 2.3514837712942334 2.4224320366464287 2.4349644280574938 2.4642033975688107 2.4714739974871676 2.5084852907786099 2.5372306344951392 2.5691035535283326 2.7231228112028725 2.7401862480846066 2.7580775227898173 2.8142818811193253 2.8968920710349817 2.9292144484168476 2.9303711427667363 2.9500457078477069 2.9766842283297055 3.0816782896443251 3.0908023285265633 3.1580324858615652 3.2022101138130128 3.2218455013187404 3.2634778897191636 3.2839990722275783 3.3395620160786303 3.3701848485633641 3.3781770439670016 3.3875159415463232 3.4522619378218296 3.4786280997884771 3.5466495606835013 3.6358039243103351 3.7224076031571824 3.8187904339727012 3.8437260169323144 3.8478816260592370 3.9404667467716052 3.9469246657447701 4.0440109842444896 4.0995769510526507 4.1311150336888236 4.6140986276312628 4.6236735246634337 4.6256904006904360 4.6596667662386011 4.7551560990641422 4.8652726953841281 4.9261873971745223 4.9970232818131537 5.0251577882534830 5.2368203363715145 5.4746043425792914 5.5246518396126740 5.5250804441854688 5.5259257332202907 5.5261341378721260 5.8596128757165724 5.9211576552000533 5.9220012081823175 5.9361033573282818 6.0929552100280340 6.0949351267788918 6.7517629579202110 6.7598310793144512 6.7638453000345438 6.7705612266541841 6.7751534795781145 6.7863285646746867 6.8323905525743474 6.8860851916027430 6.9514242056601052 6.9789432761921928 7.0078801025784250 7.2653915079137992 7.2731966642065151 7.2857195029636044 7.2994955493478564 7.4939303512975082 7.4939594819502746 7.5134561349022579 7.9362194077405226 7.9739867007304177 8.1415084899279080 9.0271172250479328 9.0401095666007478 9.0759012004843278 9.1460251954464802 9.2197376362998895 9.6073255172546546 9.9369677876851288 10.059040620838955 10.200442592955643 14.609612785113704 14.652380040403990 14.864979147330406 0.10222450227761240 0.11394616006939698 0.13859949679742820 0.15176373042897312 0.19577407411720979 0.33500419719731767 0.37136903213078176 0.44347394721917183 0.48502813384742288 0.51905585982211055 0.52850886227722726 0.56266062976098530 0.64295257135787698 0.69628441861844059 0.76566020273854141 0.81623009135067814 0.82061434074932760 0.85772388620397655 0.88658542327963130 0.90126698038667186 0.95136053378438423 0.97108282406699220 1.0179125735444514 1.0962422182592619 1.1217747066979498 1.1613485435511797 1.2362704977264436 1.3735079468651594 1.4650094188392830 1.4683575036333352 1.6466550625976537 1.7751037024010015 1.7909286522170311 1.8455730454507069 1.8753167599109157 1.9240834154695499 2.1785842832768845 2.1825405255800785 2.2437515512502695 2.3021032579298177 2.3514837712978345 2.3911917679092336 2.4349644279395011 2.4642033975839315 2.5084852908205786 2.5691035534378606 2.7231228111955317 2.7580517489766905 2.7580775226811274 2.8543849741315865 2.8968920710326467 2.9240983365316922 2.9292144483517517 2.9766842283482235 3.0908023285270301 3.1061577500682200 3.1580324858409412 3.2022101137709464 3.2490381985994778 3.2839990722121875 3.3395620160494488 3.3701848483309611 3.3781770439506840 3.4438458743974332 3.4522619378252890 3.5466495606528752 3.7224076022322690 3.8437260168833145 3.9404667467634589 3.9469246657403079 4.0237569100660631 4.0995769510509250 4.6140986276148270 4.6236735246684137 4.6596667662099396 4.6826670039574019 4.9261873968407279 4.9970232818195779 5.4746043425535174 5.5230610998367098 5.5250215035923693 5.5250804441853720 5.5261341378721021 5.8596128757193915 5.9010120720371155 5.9220012081817393 5.9361033573278048 6.0929552100211168 6.7517629579205076 6.7522068008906730 6.7598310793136234 6.7705612266547259 6.7751534795712276 6.8174744832847445 6.8323905525771567 6.8860851916027688 7.0078801025805424 7.2653915079141687 7.2857195029630359 7.2946154209367027 7.2994955493360747 7.4939303513000191 7.9739867007626142 8.9707198840561588 9.0401095665991829 9.0759012004848643 9.2197376362748837 9.6073255172543846 9.8320451202769341 9.9369677876685145 14.609612785087622 + @CHECKOUT-I, Total execution time (CPU/WALL): 2314.95/ 645.65 seconds. +--executable xvtran finished with status 0 in 645.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320355361 + PPPH 114783018 + PPHH 10286441 + PHPH 5383795 + PHHH 965210 + HHHH 22875 + + TOTAL 451796700 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.348036964828 a.u. + E2(AA) = -0.311734628848 a.u. + E2(AB) = -1.468864982366 a.u. + E2(TOT) = -2.092334240062 a.u. + Total MP2 energy = -1715.440371204890 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07952 [ 24 24 184 184]-0.07952 [ 24 15 184 30]-0.05576 +[ 15 24 30 184]-0.05576 [ 23 15 182 30]-0.04529 [ 15 23 30 182]-0.04529 +[ 24 14 184 28]-0.04529 [ 14 24 28 184]-0.04529 [ 14 14 28 28]-0.04243 +[ 23 23 182 182]-0.04243 [ 14 15 28 30]-0.04123 [ 15 14 30 28]-0.04123 +[ 24 23 184 182]-0.04123 [ 23 24 182 184]-0.04123 [ 23 14 182 28]-0.03510 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7096487882. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 78.75/ 67.40 seconds. +--executable xintprc finished with status 0 in 67.87 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.092334240062 a.u. + The total correlation energy is -1.702146393829 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.91991774E-01. + Largest element of DIIS residual : 0.91991774E-01. + The total correlation energy is -2.038834091699 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85541352E-01. + Largest element of DIIS residual : 0.20200543E-01. + The total correlation energy is -1.899975987350 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36463896E-01. + Largest element of DIIS residual : 0.16599390E-01. + The total correlation energy is -1.902330154814 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10949146E-01. + Largest element of DIIS residual : 0.77239372E-02. + The total correlation energy is -1.920946259081 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39505785E-02. + Largest element of DIIS residual : 0.35960511E-02. + The total correlation energy is -1.922402923877 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36416111E-02. + Largest element of DIIS residual : 0.25340098E-02. + The total correlation energy is -1.923070929647 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14637112E-02. + Largest element of DIIS residual : -0.81003429E-03. + The total correlation energy is -1.924799633636 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.75757015E-03. + Largest element of DIIS residual : 0.31251163E-03. + The total correlation energy is -1.924356515041 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24366244E-03. + Largest element of DIIS residual : 0.15200135E-03. + The total correlation energy is -1.924267215953 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14347337E-03. + Largest element of DIIS residual : 0.11101630E-03. + The total correlation energy is -1.924404721419 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.67291302E-04. + Largest element of DIIS residual : 0.62851040E-04. + The total correlation energy is -1.924319714645 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.45840828E-04. + Largest element of DIIS residual : 0.28990249E-04. + The total correlation energy is -1.924363532677 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19507855E-04. + Largest element of DIIS residual : 0.16950748E-04. + The total correlation energy is -1.924372769052 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11429706E-04. + Largest element of DIIS residual : 0.79068804E-05. + The total correlation energy is -1.924364016784 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.99607800E-05. + Largest element of DIIS residual : 0.66021299E-05. + The total correlation energy is -1.924367468090 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.42805177E-05. + Largest element of DIIS residual : -0.18297632E-05. + The total correlation energy is -1.924370963096 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.26407966E-05. + Largest element of DIIS residual : -0.13837789E-05. + The total correlation energy is -1.924368018812 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.14305241E-05. + Largest element of DIIS residual : 0.11862906E-05. + The total correlation energy is -1.924369979551 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.90052863E-06. + Largest element of DIIS residual : -0.97601657E-06. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.924369575568 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ] 0.10487 [ 23 182 ] 0.10487 [ 13 33 ] 0.08167 +[ 13 25 ]-0.06882 [ 23 181 ]-0.06704 [ 14 27 ]-0.06704 +[ 13 38 ] 0.06010 [ 8 28 ]-0.05802 [ 18 182 ]-0.05802 +[ 13 32 ] 0.04766 [ 20 183 ] 0.04548 [ 13 29 ] 0.04530 +[ 10 33 ] 0.04357 [ 13 35 ]-0.03971 [ 10 32 ] 0.03722 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2971981845. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05813 [ 24 24 184 184]-0.05813 [ 14 14 28 28]-0.04005 +[ 23 23 182 182]-0.04005 [ 23 15 182 30]-0.02953 [ 15 23 30 182]-0.02953 +[ 24 14 184 28]-0.02953 [ 14 24 28 184]-0.02953 [ 24 15 184 30]-0.02867 +[ 15 24 30 184]-0.02867 [ 23 14 182 28]-0.02717 [ 14 23 28 182]-0.02717 +[ 20 20 183 183]-0.02669 [ 8 8 31 31]-0.02543 [ 18 18 185 185]-0.02543 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6889784309. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.092334240062 -1715.440371204890 DIIS + 1 -1.702146393829 -1715.050183358657 DIIS + 2 -2.038834091699 -1715.386871056527 DIIS + 3 -1.899975987350 -1715.248012952178 DIIS + 4 -1.902330154814 -1715.250367119642 DIIS + 5 -1.920946259081 -1715.268983223909 DIIS + 6 -1.922402923877 -1715.270439888705 DIIS + 7 -1.923070929647 -1715.271107894475 DIIS + 8 -1.924799633636 -1715.272836598465 DIIS + 9 -1.924356515041 -1715.272393479869 DIIS + 10 -1.924267215953 -1715.272304180781 DIIS + 11 -1.924404721419 -1715.272441686248 DIIS + 12 -1.924319714645 -1715.272356679473 DIIS + 13 -1.924363532677 -1715.272400497505 DIIS + 14 -1.924372769052 -1715.272409733880 DIIS + 15 -1.924364016784 -1715.272400981612 DIIS + 16 -1.924367468090 -1715.272404432918 DIIS + 17 -1.924370963096 -1715.272407927924 DIIS + 18 -1.924368018812 -1715.272404983640 DIIS + 19 -1.924369575568 -1715.272406540397 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272406540397 + E(CCSD + T(CCSD)) = -1715.435454787409 + E(CCSD(T)) = -1715.403217635945 + @CHECKOUT-I, Total execution time (CPU/WALL): 306159.28/ 11410.72 seconds. +--executable xvcc finished with status 0 in 11411.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.59495761E-01. + Largest element of DIIS residual : -0.59495761E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59138718E-01. + Largest element of DIIS residual : 0.65396959E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66998953E-02. + Largest element of DIIS residual : 0.27422765E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15306217E-02. + Largest element of DIIS residual : -0.16886459E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.69039513E-03. + Largest element of DIIS residual : 0.54928700E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51423441E-03. + Largest element of DIIS residual : -0.42383569E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16899364E-03. + Largest element of DIIS residual : 0.12115987E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10758994E-03. + Largest element of DIIS residual : -0.74200549E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.36252057E-04. + Largest element of DIIS residual : -0.40017356E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25231698E-04. + Largest element of DIIS residual : -0.21580645E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16975647E-04. + Largest element of DIIS residual : -0.11624911E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.68542712E-05. + Largest element of DIIS residual : -0.35764686E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.43012036E-05. + Largest element of DIIS residual : -0.35567937E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.20842649E-05. + Largest element of DIIS residual : 0.20279105E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14130845E-05. + Largest element of DIIS residual : -0.13651286E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.98618200E-06. + Largest element of DIIS residual : 0.69149499E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8051.04/ 541.95 seconds. +--executable xlambda finished with status 0 in 542.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.016 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.348036964828225 0.0000000000D+00 + + + calling reload -8908898186493 -8908898186801 -8908898066859 -8908897971995 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001378 + E(SCF)= -1713.348036964828225 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3425910110 -7111.4934427488 A1 A' (1) + 2 2 -31.9197580854 -868.5807752959 A1 A' (1) + 3 3 -27.4046983487 -745.7197537274 A1 A' (1) + 4 4 -27.3949254565 -745.4538198108 E A' (1) + 5 185 -27.3949254565 -745.4538198108 E A'' (2) + 6 5 -20.6601357144 -562.1908740203 A1 A' (1) + 7 6 -20.6585053590 -562.1465097953 A' (1) + 8 7 -20.6585052377 -562.1465064947 A' (1) + 9 186 -20.6585052377 -562.1465064947 A'' (2) + 10 8 -11.3846842448 -309.7930078729 A' (1) + 11 187 -11.3846822569 -309.7929537796 A'' (2) + 12 9 -11.3846822569 -309.7929537796 A' (1) + 13 10 -11.3845077806 -309.7882060394 A1 A' (1) + 14 11 -4.1213225818 -112.1468888877 A1 A' (1) + 15 12 -2.7098602992 -73.7390475629 A1 A' (1) + 16 13 -2.6991239436 -73.4468964731 E A' (1) + 17 188 -2.6991239436 -73.4468964731 E A'' (2) + 18 14 -1.5061615554 -40.9847395460 A1 A' (1) + 19 189 -1.5046074581 -40.9424504088 E A'' (2) + 20 15 -1.5046074581 -40.9424504088 E A' (1) + 21 16 -1.5043937053 -40.9366338988 A1 A' (1) + 22 17 -0.8400554513 -22.8590709613 A1 A' (1) + 23 190 -0.8058955561 -21.9295329582 E A'' (2) + 24 18 -0.8058955561 -21.9295329582 E A' (1) + 25 19 -0.8012900040 -21.8042095135 A1 A' (1) + 26 20 -0.7074545822 -19.2508178730 A1 A' (1) + 27 191 -0.6621265326 -18.0173789383 E A'' (2) + 28 21 -0.6621265326 -18.0173789383 E A' (1) + 29 22 -0.6468394354 -17.6013958761 E A' (1) + 30 192 -0.6468394354 -17.6013958761 E A'' (2) + 31 23 -0.6409462622 -17.4410344790 A1 A' (1) + 32 193 -0.6370293227 -17.3344491369 A2 A'' (2) + 33 194 -0.6336583380 -17.2427199808 E A'' (2) + 34 24 -0.6336583380 -17.2427199808 E A' (1) + 35 25 -0.6192634342 -16.8510147341 E A' (1) + 36 195 -0.6192634342 -16.8510147341 E A'' (2) + 37 26 -0.6009474151 -16.3526105166 A1 A' (1) + 38 27 -0.4911592463 -13.3651225602 E A' (1) + 39 196 -0.4911592463 -13.3651225602 E A'' (2) + 40 28 -0.3377528872 -9.1907233075 E A' (1) + 41 197 -0.3377528872 -9.1907233074 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0219769685 0.5980237147 A1 A' (1) + 43 30 0.0770521191 2.0966947547 A1 A' (1) + 44 31 0.1022245023 2.7816701243 E A' (1) + 45 198 0.1022245023 2.7816701244 E A'' (2) + 46 32 0.1139461601 3.1006326486 E A' (1) + 47 199 0.1139461601 3.1006326486 E A'' (2) + 48 33 0.1246617545 3.3922187976 A1 A' (1) + 49 200 0.1385994968 3.7714840464 A2 A'' (2) + 50 201 0.1517637304 4.1297010549 E A'' (2) + 51 34 0.1517637304 4.1297010552 E A' (1) + 52 202 0.1957740741 5.3272833906 E A'' (2) + 53 35 0.1957740741 5.3272833907 E A' (1) + 54 36 0.2466233462 6.7109624283 A1 A' (1) + 55 37 0.2812281149 7.6526060583 A1 A' (1) + 56 203 0.3350041972 9.1159276505 E A'' (2) + 57 38 0.3350041973 9.1159276541 E A' (1) + 58 39 0.3535467073 9.6204950025 A1 A' (1) + 59 40 0.3701836055 10.0732080182 A1 A' (1) + 60 41 0.3713690321 10.1054651162 E A' (1) + 61 204 0.3713690321 10.1054651162 E A'' (2) + 62 42 0.4372182928 11.8973145938 A1 A' (1) + 63 205 0.4434739472 12.0675396057 E A'' (2) + 64 43 0.4434739475 12.0675396121 E A' (1) + 65 206 0.4850281338 13.1982865099 E A'' (2) + 66 44 0.4850281339 13.1982865109 E A' (1) + 67 45 0.5190558598 14.1242280076 E A' (1) + 68 207 0.5190558598 14.1242280076 E A'' (2) + 69 46 0.5241021749 14.2615452226 A1 A' (1) + 70 208 0.5285088623 14.3814572817 A2 A'' (2) + 71 209 0.5626606298 15.3107741205 E A'' (2) + 72 47 0.5626606298 15.3107741207 E A' (1) + 73 48 0.5663558635 15.4113265432 A1 A' (1) + 74 210 0.6429525714 17.4956289272 E A'' (2) + 75 49 0.6429525722 17.4956289506 E A' (1) + 76 50 0.6726079239 18.3025920963 A1 A' (1) + 77 211 0.6962844186 18.9468622705 E A'' (2) + 78 51 0.6962844187 18.9468622721 E A' (1) + 79 52 0.7119667390 19.3735999043 A1 A' (1) + 80 53 0.7307307568 19.8841947851 A1 A' (1) + 81 54 0.7630107445 20.7625779070 A1 A' (1) + 82 55 0.7656602027 20.8346733308 E A' (1) + 83 212 0.7656602027 20.8346733308 E A'' (2) + 84 213 0.8162300914 22.2107499584 E A'' (2) + 85 56 0.8162300914 22.2107499585 E A' (1) + 86 214 0.8206143407 22.3300514497 A2 A'' (2) + 87 57 0.8577238862 23.3398535188 E A' (1) + 88 215 0.8577238862 23.3398535188 E A'' (2) + 89 58 0.8584015794 23.3582944885 A1 A' (1) + 90 216 0.8865854233 24.1252158697 E A'' (2) + 91 59 0.8865854233 24.1252158703 E A' (1) + 92 217 0.9012669804 24.5247213491 A2 A'' (2) + 93 60 0.9351674223 25.4471992722 A1 A' (1) + 94 218 0.9513605338 25.8878362364 E A'' (2) + 95 61 0.9513605338 25.8878362367 E A' (1) + 96 219 0.9710828241 26.4245070388 E A'' (2) + 97 62 0.9710828242 26.4245070424 E A' (1) + 98 220 1.0179125735 27.6988093064 E A'' (2) + 99 63 1.0179125737 27.6988093118 E A' (1) + 100 64 1.0336618932 28.1273700823 A1 A' (1) + 101 221 1.0962422183 29.8302673003 E A'' (2) + 102 65 1.0962422192 29.8302673259 E A' (1) + 103 222 1.1217747067 30.5250416324 E A'' (2) + 104 66 1.1217747069 30.5250416387 E A' (1) + 105 67 1.1287646205 30.7152468567 A1 A' (1) + 106 223 1.1613485436 31.6019004796 A2 A'' (2) + 107 224 1.2362704977 33.6406304997 E A'' (2) + 108 68 1.2362704991 33.6406305363 E A' (1) + 109 69 1.2380979548 33.6903581338 A1 A' (1) + 110 70 1.3164143368 35.8214552323 A1 A' (1) + 111 225 1.3735079469 37.3750513451 E A'' (2) + 112 71 1.3735079469 37.3750513454 E A' (1) + 113 72 1.4182389276 38.5922432113 A1 A' (1) + 114 226 1.4650094188 39.8649329806 E A'' (2) + 115 73 1.4650094189 39.8649329815 E A' (1) + 116 74 1.4683575036 39.9560389996 E A' (1) + 117 227 1.4683575036 39.9560389996 E A'' (2) + 118 75 1.4999387641 40.8154087871 A1 A' (1) + 119 76 1.5126563722 41.1614724963 A1 A' (1) + 120 228 1.6466550626 44.8077622359 E A'' (2) + 121 77 1.6466550626 44.8077622363 E A' (1) + 122 78 1.7521686873 47.6789339328 A1 A' (1) + 123 229 1.7751037024 48.3030274208 A2 A'' (2) + 124 79 1.7909286522 48.7336461975 E A' (1) + 125 230 1.7909286522 48.7336461975 E A'' (2) + 126 231 1.8455730455 50.2205957325 E A'' (2) + 127 80 1.8455730455 50.2205957329 E A' (1) + 128 232 1.8753167599 51.0299633504 E A'' (2) + 129 81 1.8753167599 51.0299633511 E A' (1) + 130 82 1.9102829931 51.9814429277 A1 A' (1) + 131 233 1.9240834155 52.3569715119 E A'' (2) + 132 83 1.9240834155 52.3569715130 E A' (1) + 133 234 2.1785842833 59.2822922015 A2 A'' (2) + 134 235 2.1825405256 59.3899470276 E A'' (2) + 135 84 2.1825405256 59.3899470287 E A' (1) + 136 85 2.2401354512 60.9571846312 A1 A' (1) + 137 236 2.2437515513 61.0555837154 E A'' (2) + 138 86 2.2437515513 61.0555837156 E A' (1) + 139 87 2.2672401610 61.6947412801 A1 A' (1) + 140 237 2.3021032579 62.6434143779 E A'' (2) + 141 88 2.3021032579 62.6434143779 E A' (1) + 142 89 2.3337941207 63.5057665944 A1 A' (1) + 143 90 2.3514837713 63.9871264596 E A' (1) + 144 238 2.3514837713 63.9871264597 E A'' (2) + 145 239 2.3911917679 65.0676359795 A2 A'' (2) + 146 91 2.4224320366 65.9177269096 A1 A' (1) + 147 240 2.4349644279 66.2587506140 E A'' (2) + 148 92 2.4349644281 66.2587506172 E A' (1) + 149 93 2.4642033976 67.0543834268 E A' (1) + 150 241 2.4642033976 67.0543834272 E A'' (2) + 151 94 2.4714739975 67.2522265088 A1 A' (1) + 152 95 2.5084852908 68.2593550006 E A' (1) + 153 242 2.5084852908 68.2593550018 E A'' (2) + 154 96 2.5372306345 69.0415555695 A1 A' (1) + 155 243 2.5691035534 69.9088617869 E A'' (2) + 156 97 2.5691035535 69.9088617894 E A' (1) + 157 244 2.7231228112 74.0999388607 E A'' (2) + 158 98 2.7231228112 74.0999388609 E A' (1) + 159 99 2.7401862481 74.5642585840 A1 A' (1) + 160 245 2.7580517490 75.0504035784 A2 A'' (2) + 161 246 2.7580775227 75.0511049166 E A'' (2) + 162 100 2.7580775228 75.0511049196 E A' (1) + 163 101 2.8142818811 76.5805032628 A1 A' (1) + 164 247 2.8543849741 77.6717639023 A2 A'' (2) + 165 248 2.8968920710 78.8284408133 E A'' (2) + 166 102 2.8968920710 78.8284408134 E A' (1) + 167 249 2.9240983365 79.5687609347 A2 A'' (2) + 168 250 2.9292144484 79.7079774149 E A'' (2) + 169 103 2.9292144484 79.7079774167 E A' (1) + 170 104 2.9303711428 79.7394526701 A1 A' (1) + 171 105 2.9500457078 80.2748248038 A1 A' (1) + 172 106 2.9766842283 80.9996957978 E A' (1) + 173 251 2.9766842283 80.9996957983 E A'' (2) + 174 107 3.0816782896 83.8567294550 A1 A' (1) + 175 108 3.0908023285 84.1050071751 E A' (1) + 176 252 3.0908023285 84.1050071752 E A'' (2) + 177 253 3.1061577501 84.5228494380 A2 A'' (2) + 178 254 3.1580324858 85.9344327619 E A'' (2) + 179 109 3.1580324859 85.9344327624 E A' (1) + 180 255 3.2022101138 87.1365671332 E A'' (2) + 181 110 3.2022101138 87.1365671343 E A' (1) + 182 111 3.2218455013 87.6708731919 A1 A' (1) + 183 256 3.2490381986 88.4108241033 A2 A'' (2) + 184 112 3.2634778897 88.8037480746 A1 A' (1) + 185 257 3.2839990722 89.3621578392 E A'' (2) + 186 113 3.2839990722 89.3621578396 E A' (1) + 187 258 3.3395620160 90.8741024068 E A'' (2) + 188 114 3.3395620161 90.8741024076 E A' (1) + 189 259 3.3701848483 91.7073920368 E A'' (2) + 190 115 3.3701848486 91.7073920431 E A' (1) + 191 260 3.3781770440 91.9248707360 E A'' (2) + 192 116 3.3781770440 91.9248707365 E A' (1) + 193 117 3.3875159415 92.1789950590 A1 A' (1) + 194 261 3.4438458744 93.7118104587 A2 A'' (2) + 195 118 3.4522619378 93.9408231873 E A' (1) + 196 262 3.4522619378 93.9408231874 E A'' (2) + 197 119 3.4786280998 94.6582829294 A1 A' (1) + 198 263 3.5466495607 96.5092409804 E A'' (2) + 199 120 3.5466495607 96.5092409812 E A' (1) + 200 121 3.6358039243 98.9352545516 A1 A' (1) + 201 264 3.7224076022 101.2918604354 E A'' (2) + 202 122 3.7224076032 101.2918604606 E A' (1) + 203 123 3.8187904340 103.9145706231 A1 A' (1) + 204 265 3.8437260169 104.5931023300 E A'' (2) + 205 124 3.8437260169 104.5931023313 E A' (1) + 206 125 3.8478816261 104.7061822045 A1 A' (1) + 207 266 3.9404667468 107.2255514211 E A'' (2) + 208 126 3.9404667468 107.2255514214 E A' (1) + 209 267 3.9469246657 107.4012803304 E A'' (2) + 210 127 3.9469246657 107.4012803305 E A' (1) + 211 268 4.0237569101 109.4919919882 A2 A'' (2) + 212 128 4.0440109842 110.0431333661 A1 A' (1) + 213 269 4.0995769511 111.5551601928 E A'' (2) + 214 129 4.0995769511 111.5551601929 E A' (1) + 215 130 4.1311150337 112.4133550512 A1 A' (1) + 216 270 4.6140986276 125.5560068014 E A'' (2) + 217 131 4.6140986276 125.5560068019 E A' (1) + 218 132 4.6236735247 125.8165529960 E A' (1) + 219 271 4.6236735247 125.8165529962 E A'' (2) + 220 133 4.6256904007 125.8714349829 A1 A' (1) + 221 272 4.6596667662 126.7959788916 E A'' (2) + 222 134 4.6596667662 126.7959788924 E A' (1) + 223 273 4.6826670040 127.4218471792 A2 A'' (2) + 224 135 4.7551560991 129.3943757385 A1 A' (1) + 225 136 4.8652726954 132.3908006596 A1 A' (1) + 226 274 4.9261873968 134.0483739557 E A'' (2) + 227 137 4.9261873972 134.0483739648 E A' (1) + 228 138 4.9970232818 135.9759163801 E A' (1) + 229 275 4.9970232818 135.9759163803 E A'' (2) + 230 139 5.0251577883 136.7414952217 A1 A' (1) + 231 140 5.2368203364 142.5011259699 A1 A' (1) + 232 276 5.4746043426 148.9715577285 E A'' (2) + 233 141 5.4746043426 148.9715577292 E A' (1) + 234 277 5.5230610998 150.2901331293 A2 A'' (2) + 235 142 5.5246518396 150.3334193592 A1 A' (1) + 236 278 5.5250215036 150.3434784275 A2 A'' (2) + 237 279 5.5250804442 150.3450822826 E A'' (2) + 238 143 5.5250804442 150.3450822826 E A' (1) + 239 144 5.5259257332 150.3680837666 A1 A' (1) + 240 280 5.5261341379 150.3737547455 E A'' (2) + 241 145 5.5261341379 150.3737547455 E A' (1) + 242 146 5.8596128757 159.4481725367 E A' (1) + 243 281 5.8596128757 159.4481725368 E A'' (2) + 244 282 5.9010120720 160.5747019402 A2 A'' (2) + 245 147 5.9211576552 161.1228911275 A1 A' (1) + 246 283 5.9220012082 161.1458453711 E A'' (2) + 247 148 5.9220012082 161.1458453711 E A' (1) + 248 284 5.9361033573 161.5295843583 E A'' (2) + 249 149 5.9361033573 161.5295843583 E A' (1) + 250 285 6.0929552100 165.7977402589 E A'' (2) + 251 150 6.0929552100 165.7977402591 E A' (1) + 252 151 6.0949351268 165.8516165329 A1 A' (1) + 253 152 6.7517629579 183.7248104739 E A' (1) + 254 286 6.7517629579 183.7248104739 E A'' (2) + 255 287 6.7522068009 183.7368880551 A2 A'' (2) + 256 288 6.7598310793 183.9443552184 E A'' (2) + 257 153 6.7598310793 183.9443552185 E A' (1) + 258 154 6.7638453000 184.0535877175 A1 A' (1) + 259 155 6.7705612267 184.2363373717 E A' (1) + 260 289 6.7705612267 184.2363373717 E A'' (2) + 261 290 6.7751534796 184.3612989265 E A'' (2) + 262 156 6.7751534796 184.3612989266 E A' (1) + 263 157 6.7863285647 184.6653884517 A1 A' (1) + 264 291 6.8174744833 185.5129119844 A2 A'' (2) + 265 158 6.8323905526 185.9187988646 E A' (1) + 266 292 6.8323905526 185.9187988647 E A'' (2) + 267 159 6.8860851916 187.3799042738 E A' (1) + 268 293 6.8860851916 187.3799042738 E A'' (2) + 269 160 6.9514242057 189.1578692363 A1 A' (1) + 270 161 6.9789432762 189.9067012153 A1 A' (1) + 271 162 7.0078801026 190.6941122925 E A' (1) + 272 294 7.0078801026 190.6941122926 E A'' (2) + 273 163 7.2653915079 197.7013538729 E A' (1) + 274 295 7.2653915079 197.7013538730 E A'' (2) + 275 164 7.2731966642 197.9137429733 A1 A' (1) + 276 296 7.2857195030 198.2545067400 E A'' (2) + 277 165 7.2857195030 198.2545067400 E A' (1) + 278 297 7.2946154209 198.4965769747 A2 A'' (2) + 279 298 7.2994955493 198.6293720196 E A'' (2) + 280 166 7.2994955493 198.6293720199 E A' (1) + 281 167 7.4939303513 203.9202119621 E A' (1) + 282 299 7.4939303513 203.9202119621 E A'' (2) + 283 168 7.4939594820 203.9210046474 A1 A' (1) + 284 169 7.5134561349 204.4515355459 A1 A' (1) + 285 170 7.9362194077 215.9555090505 A1 A' (1) + 286 171 7.9739867007 216.9832093401 E A' (1) + 287 300 7.9739867008 216.9832093410 E A'' (2) + 288 172 8.1415084899 221.5417089738 A1 A' (1) + 289 301 8.9707198841 244.1056981391 A2 A'' (2) + 290 173 9.0271172250 245.6403478075 A1 A' (1) + 291 302 9.0401095666 245.9938873947 E A'' (2) + 292 174 9.0401095666 245.9938873948 E A' (1) + 293 175 9.0759012005 246.9678272669 E A' (1) + 294 303 9.0759012005 246.9678272669 E A'' (2) + 295 176 9.1460251954 248.8759981794 A1 A' (1) + 296 304 9.2197376363 250.8818156681 E A'' (2) + 297 177 9.2197376363 250.8818156688 E A' (1) + 298 305 9.6073255173 261.4286180986 E A'' (2) + 299 178 9.6073255173 261.4286180986 E A' (1) + 300 306 9.8320451203 267.5435493740 A2 A'' (2) + 301 307 9.9369677877 270.3986403037 E A'' (2) + 302 179 9.9369677877 270.3986403041 E A' (1) + 303 180 10.0590406208 273.7204109698 A1 A' (1) + 304 181 10.2004425930 277.5681542466 A1 A' (1) + 305 308 14.6096127851 397.5477748206 E A'' (2) + 306 182 14.6096127851 397.5477748213 E A' (1) + 307 183 14.6523800404 398.7115310019 A1 A' (1) + 308 184 14.8649791473 404.4966468110 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 22.29/ 8.74 seconds. +--executable xvscf finished with status 0 in 8.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150112820 AO integrals were read. + 174860885 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112670766 AO integrals were read. + 131891591 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218631042 AO integrals were read. + 260259613 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3425910 1 155 5.5246518 1 + 2 -31.9197581 1 156 5.5250804 1 + 3 -27.4046983 1 157 5.5259257 1 + 4 -27.3949255 1 158 5.5261341 1 + 5 -20.6601357 1 159 5.8596129 1 + 6 -20.6585054 1 160 5.9211577 1 + 7 -20.6585052 1 161 5.9220012 1 + 8 -11.3846842 1 162 5.9361034 1 + 9 -11.3846823 1 163 6.0929552 1 + 10 -11.3845078 1 164 6.0949351 1 + 11 -4.1213226 1 165 6.7517630 1 + 12 -2.7098603 1 166 6.7598311 1 + 13 -2.6991239 1 167 6.7638453 1 + 14 -1.5061616 1 168 6.7705612 1 + 15 -1.5046075 1 169 6.7751535 1 + 16 -1.5043937 1 170 6.7863286 1 + 17 -0.8400555 1 171 6.8323906 1 + 18 -0.8058956 1 172 6.8860852 1 + 19 -0.8012900 1 173 6.9514242 1 + 20 -0.7074546 1 174 6.9789433 1 + 21 -0.6621265 1 175 7.0078801 1 + 22 -0.6468394 1 176 7.2653915 1 + 23 -0.6409463 1 177 7.2731967 1 + 24 -0.6336583 1 178 7.2857195 1 + 25 -0.6192634 1 179 7.2994955 1 + 26 -0.6009474 1 180 7.4939304 1 + 27 -0.4911592 1 181 7.4939595 1 + 28 -0.3377529 1 182 7.5134561 1 + 29 -27.3949255 2 183 7.9362194 1 + 30 -20.6585052 2 184 7.9739867 1 + 31 -11.3846823 2 185 8.1415085 1 + 32 -2.6991239 2 186 9.0271172 1 + 33 -1.5046075 2 187 9.0401096 1 + 34 -0.8058956 2 188 9.0759012 1 + 35 -0.6621265 2 189 9.1460252 1 + 36 -0.6468394 2 190 9.2197376 1 + 37 -0.6370293 2 191 9.6073255 1 + 38 -0.6336583 2 192 9.9369678 1 + 39 -0.6192634 2 193 10.0590406 1 + 40 -0.4911592 2 194 10.2004426 1 + 41 -0.3377529 2 195 14.6096128 1 + 42 0.0219770 1 196 14.6523800 1 + 43 0.0770521 1 197 14.8649791 1 + 44 0.1022245 1 198 0.1022245 2 + 45 0.1139462 1 199 0.1139462 2 + 46 0.1246618 1 200 0.1385995 2 + 47 0.1517637 1 201 0.1517637 2 + 48 0.1957741 1 202 0.1957741 2 + 49 0.2466233 1 203 0.3350042 2 + 50 0.2812281 1 204 0.3713690 2 + 51 0.3350042 1 205 0.4434739 2 + 52 0.3535467 1 206 0.4850281 2 + 53 0.3701836 1 207 0.5190559 2 + 54 0.3713690 1 208 0.5285089 2 + 55 0.4372183 1 209 0.5626606 2 + 56 0.4434739 1 210 0.6429526 2 + 57 0.4850281 1 211 0.6962844 2 + 58 0.5190559 1 212 0.7656602 2 + 59 0.5241022 1 213 0.8162301 2 + 60 0.5626606 1 214 0.8206143 2 + 61 0.5663559 1 215 0.8577239 2 + 62 0.6429526 1 216 0.8865854 2 + 63 0.6726079 1 217 0.9012670 2 + 64 0.6962844 1 218 0.9513605 2 + 65 0.7119667 1 219 0.9710828 2 + 66 0.7307308 1 220 1.0179126 2 + 67 0.7630107 1 221 1.0962422 2 + 68 0.7656602 1 222 1.1217747 2 + 69 0.8162301 1 223 1.1613485 2 + 70 0.8577239 1 224 1.2362705 2 + 71 0.8584016 1 225 1.3735079 2 + 72 0.8865854 1 226 1.4650094 2 + 73 0.9351674 1 227 1.4683575 2 + 74 0.9513605 1 228 1.6466551 2 + 75 0.9710828 1 229 1.7751037 2 + 76 1.0179126 1 230 1.7909287 2 + 77 1.0336619 1 231 1.8455730 2 + 78 1.0962422 1 232 1.8753168 2 + 79 1.1217747 1 233 1.9240834 2 + 80 1.1287646 1 234 2.1785843 2 + 81 1.2362705 1 235 2.1825405 2 + 82 1.2380980 1 236 2.2437516 2 + 83 1.3164143 1 237 2.3021033 2 + 84 1.3735079 1 238 2.3514838 2 + 85 1.4182389 1 239 2.3911918 2 + 86 1.4650094 1 240 2.4349644 2 + 87 1.4683575 1 241 2.4642034 2 + 88 1.4999388 1 242 2.5084853 2 + 89 1.5126564 1 243 2.5691036 2 + 90 1.6466551 1 244 2.7231228 2 + 91 1.7521687 1 245 2.7580517 2 + 92 1.7909287 1 246 2.7580775 2 + 93 1.8455730 1 247 2.8543850 2 + 94 1.8753168 1 248 2.8968921 2 + 95 1.9102830 1 249 2.9240983 2 + 96 1.9240834 1 250 2.9292144 2 + 97 2.1825405 1 251 2.9766842 2 + 98 2.2401355 1 252 3.0908023 2 + 99 2.2437516 1 253 3.1061578 2 + 100 2.2672402 1 254 3.1580325 2 + 101 2.3021033 1 255 3.2022101 2 + 102 2.3337941 1 256 3.2490382 2 + 103 2.3514838 1 257 3.2839991 2 + 104 2.4224320 1 258 3.3395620 2 + 105 2.4349644 1 259 3.3701848 2 + 106 2.4642034 1 260 3.3781770 2 + 107 2.4714740 1 261 3.4438459 2 + 108 2.5084853 1 262 3.4522619 2 + 109 2.5372306 1 263 3.5466496 2 + 110 2.5691036 1 264 3.7224076 2 + 111 2.7231228 1 265 3.8437260 2 + 112 2.7401862 1 266 3.9404667 2 + 113 2.7580775 1 267 3.9469247 2 + 114 2.8142819 1 268 4.0237569 2 + 115 2.8968921 1 269 4.0995770 2 + 116 2.9292144 1 270 4.6140986 2 + 117 2.9303711 1 271 4.6236735 2 + 118 2.9500457 1 272 4.6596668 2 + 119 2.9766842 1 273 4.6826670 2 + 120 3.0816783 1 274 4.9261874 2 + 121 3.0908023 1 275 4.9970233 2 + 122 3.1580325 1 276 5.4746043 2 + 123 3.2022101 1 277 5.5230611 2 + 124 3.2218455 1 278 5.5250215 2 + 125 3.2634779 1 279 5.5250804 2 + 126 3.2839991 1 280 5.5261341 2 + 127 3.3395620 1 281 5.8596129 2 + 128 3.3701848 1 282 5.9010121 2 + 129 3.3781770 1 283 5.9220012 2 + 130 3.3875159 1 284 5.9361034 2 + 131 3.4522619 1 285 6.0929552 2 + 132 3.4786281 1 286 6.7517630 2 + 133 3.5466496 1 287 6.7522068 2 + 134 3.6358039 1 288 6.7598311 2 + 135 3.7224076 1 289 6.7705612 2 + 136 3.8187904 1 290 6.7751535 2 + 137 3.8437260 1 291 6.8174745 2 + 138 3.8478816 1 292 6.8323906 2 + 139 3.9404667 1 293 6.8860852 2 + 140 3.9469247 1 294 7.0078801 2 + 141 4.0440110 1 295 7.2653915 2 + 142 4.0995770 1 296 7.2857195 2 + 143 4.1311150 1 297 7.2946154 2 + 144 4.6140986 1 298 7.2994955 2 + 145 4.6236735 1 299 7.4939304 2 + 146 4.6256904 1 300 7.9739867 2 + 147 4.6596668 1 301 8.9707199 2 + 148 4.7551561 1 302 9.0401096 2 + 149 4.8652727 1 303 9.0759012 2 + 150 4.9261874 1 304 9.2197376 2 + 151 4.9970233 1 305 9.6073255 2 + 152 5.0251578 1 306 9.8320451 2 + 153 5.2368203 1 307 9.9369678 2 + 154 5.4746043 1 308 14.6096128 2 +------------------------------------------------------------------------ + -261.34259101096814 -31.919758085356165 -27.404698348684946 -27.394925456485250 -20.660135714388936 -20.658505359022534 -20.658505237726292 -11.384684244787922 -11.384682256897884 -11.384507780642823 -4.1213225817736987 -2.7098602992356047 -2.6991239435870256 -1.5061615553887562 -1.5046074580969531 -1.5043937052747549 -0.84005545125455761 -0.80589555613026254 -0.80129000400152139 -0.70745458215040979 -0.66212653261640908 -0.64683943544394040 -0.64094626218073980 -0.63365833803342853 -0.61926343421718599 -0.60094741514074668 -0.49115924625230301 -0.33775288717807861 -27.394925456484685 -20.658505237726260 -11.384682256898172 -2.6991239435867822 -1.5046074580971194 -0.80589555613045794 -0.66212653261644283 -0.64683943544368339 -0.63702932269450430 -0.63365833803362548 -0.61926343421715391 -0.49115924625195961 -0.33775288717673313 2.1976968458631632E-002 7.7052119104991601E-002 0.10222450227606464 0.11394616006922424 0.12466175452228644 0.15176373043859304 0.19577407412022158 0.24662334618161166 0.28122811493434324 0.33500419732659675 0.35354670731425142 0.37018360552151058 0.37136903212987743 0.43721829276141366 0.44347394745604179 0.48502813388201887 0.51905585982080704 0.52410217492163558 0.56266062976646547 0.56635586352615663 0.64295257221539159 0.67260792394369673 0.69628441867946733 0.71196673904800212 0.73073075678595023 0.76301074450163853 0.76566020273532098 0.81623009135422742 0.85772388620331530 0.85840157941100059 0.88658542329949719 0.93516742233054662 0.95136053379252095 0.97108282419783909 1.0179125737445063 1.0336618932170507 1.0962422192010028 1.1217747069294139 1.1287646204971040 1.2362704990684898 1.2380979547619266 1.3164143368121906 1.3735079468763762 1.4182389275844540 1.4650094188703671 1.4683575036311067 1.4999387641222901 1.5126563721981268 1.6466550626132139 1.7521686873452664 1.7909286522163375 1.8455730454666959 1.8753167599356197 1.9102829930979262 1.9240834155091977 2.1825405256214223 2.2401354512236513 2.2437515512563047 2.2672401609733495 2.3021032579299314 2.3337941206765587 2.3514837712942334 2.4224320366464287 2.4349644280574938 2.4642033975688107 2.4714739974871676 2.5084852907786099 2.5372306344951392 2.5691035535283326 2.7231228112028725 2.7401862480846066 2.7580775227898173 2.8142818811193253 2.8968920710349817 2.9292144484168476 2.9303711427667363 2.9500457078477069 2.9766842283297055 3.0816782896443251 3.0908023285265633 3.1580324858615652 3.2022101138130128 3.2218455013187404 3.2634778897191636 3.2839990722275783 3.3395620160786303 3.3701848485633641 3.3781770439670016 3.3875159415463232 3.4522619378218296 3.4786280997884771 3.5466495606835013 3.6358039243103351 3.7224076031571824 3.8187904339727012 3.8437260169323144 3.8478816260592370 3.9404667467716052 3.9469246657447701 4.0440109842444896 4.0995769510526507 4.1311150336888236 4.6140986276312628 4.6236735246634337 4.6256904006904360 4.6596667662386011 4.7551560990641422 4.8652726953841281 4.9261873971745223 4.9970232818131537 5.0251577882534830 5.2368203363715145 5.4746043425792914 5.5246518396126740 5.5250804441854688 5.5259257332202907 5.5261341378721260 5.8596128757165724 5.9211576552000533 5.9220012081823175 5.9361033573282818 6.0929552100280340 6.0949351267788918 6.7517629579202110 6.7598310793144512 6.7638453000345438 6.7705612266541841 6.7751534795781145 6.7863285646746867 6.8323905525743474 6.8860851916027430 6.9514242056601052 6.9789432761921928 7.0078801025784250 7.2653915079137992 7.2731966642065151 7.2857195029636044 7.2994955493478564 7.4939303512975082 7.4939594819502746 7.5134561349022579 7.9362194077405226 7.9739867007304177 8.1415084899279080 9.0271172250479328 9.0401095666007478 9.0759012004843278 9.1460251954464802 9.2197376362998895 9.6073255172546546 9.9369677876851288 10.059040620838955 10.200442592955643 14.609612785113704 14.652380040403990 14.864979147330406 0.10222450227761240 0.11394616006939698 0.13859949679742820 0.15176373042897312 0.19577407411720979 0.33500419719731767 0.37136903213078176 0.44347394721917183 0.48502813384742288 0.51905585982211055 0.52850886227722726 0.56266062976098530 0.64295257135787698 0.69628441861844059 0.76566020273854141 0.81623009135067814 0.82061434074932760 0.85772388620397655 0.88658542327963130 0.90126698038667186 0.95136053378438423 0.97108282406699220 1.0179125735444514 1.0962422182592619 1.1217747066979498 1.1613485435511797 1.2362704977264436 1.3735079468651594 1.4650094188392830 1.4683575036333352 1.6466550625976537 1.7751037024010015 1.7909286522170311 1.8455730454507069 1.8753167599109157 1.9240834154695499 2.1785842832768845 2.1825405255800785 2.2437515512502695 2.3021032579298177 2.3514837712978345 2.3911917679092336 2.4349644279395011 2.4642033975839315 2.5084852908205786 2.5691035534378606 2.7231228111955317 2.7580517489766905 2.7580775226811274 2.8543849741315865 2.8968920710326467 2.9240983365316922 2.9292144483517517 2.9766842283482235 3.0908023285270301 3.1061577500682200 3.1580324858409412 3.2022101137709464 3.2490381985994778 3.2839990722121875 3.3395620160494488 3.3701848483309611 3.3781770439506840 3.4438458743974332 3.4522619378252890 3.5466495606528752 3.7224076022322690 3.8437260168833145 3.9404667467634589 3.9469246657403079 4.0237569100660631 4.0995769510509250 4.6140986276148270 4.6236735246684137 4.6596667662099396 4.6826670039574019 4.9261873968407279 4.9970232818195779 5.4746043425535174 5.5230610998367098 5.5250215035923693 5.5250804441853720 5.5261341378721021 5.8596128757193915 5.9010120720371155 5.9220012081817393 5.9361033573278048 6.0929552100211168 6.7517629579205076 6.7522068008906730 6.7598310793136234 6.7705612266547259 6.7751534795712276 6.8174744832847445 6.8323905525771567 6.8860851916027688 7.0078801025805424 7.2653915079141687 7.2857195029630359 7.2946154209367027 7.2994955493360747 7.4939303513000191 7.9739867007626142 8.9707198840561588 9.0401095665991829 9.0759012004848643 9.2197376362748837 9.6073255172543846 9.8320451202769341 9.9369677876685145 14.609612785087622 + @CHECKOUT-I, Total execution time (CPU/WALL): 2331.74/ 713.88 seconds. +--executable xvtran finished with status 0 in 714.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320355361 + PPPH 196193566 + PPHH 30059429 + PHPH 15471674 + PHHH 4743743 + HHHH 188316 + + TOTAL 567012089 + @CHECKOUT-I, Total execution time (CPU/WALL): 76.09/ 73.46 seconds. +--executable xintprc finished with status 0 in 73.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.26/ 13.26 seconds. +--executable xfillfc finished with status 0 in 13.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00125 2.00125 2.00079 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98047 1.98033 1.98033 1.98020 1.96124 1.96117 1.96117 + 1.95993 1.94988 1.93895 1.93895 1.93824 1.93824 1.93616 1.93493 + 1.93493 1.93126 1.92996 1.92996 1.91399 1.90388 1.90388 1.87485 + 1.87485 0.11994 0.11994 0.10217 0.10217 0.08521 0.07810 0.06825 + 0.06642 0.06642 0.02747 0.02612 0.02612 0.02389 0.02336 0.02336 + 0.02093 0.01783 0.01783 0.01312 0.01284 0.01284 0.01244 0.01224 + 0.01038 0.01011 0.01011 0.00924 0.00922 0.00922 0.00905 0.00905 + 0.00868 0.00868 0.00865 0.00865 0.00847 0.00801 0.00798 0.00792 + 0.00792 0.00742 0.00709 0.00706 0.00706 0.00697 0.00697 0.00658 + 0.00658 0.00594 0.00594 0.00541 0.00541 0.00536 0.00499 0.00447 + 0.00447 0.00422 0.00387 0.00387 0.00335 0.00335 0.00330 0.00307 + 0.00307 0.00304 0.00294 0.00274 0.00274 0.00253 0.00242 0.00242 + 0.00225 0.00225 0.00225 0.00211 0.00211 0.00183 0.00174 0.00159 + 0.00159 0.00156 0.00156 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00116 0.00115 0.00108 0.00108 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00077 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00041 0.00041 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2426.82/ 409.18 seconds. +--executable xdens finished with status 0 in 410.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 147.44/ 137.99 seconds. +--executable xanti finished with status 0 in 138.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2301.94/ 77.47 seconds. +--executable xbcktrn finished with status 0 in 77.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.4008183072 + FE#1 y -0.0000000002 + C #2 x 1.2197844508 + C #2 y 0.0000000000 + C #3 x 0.1349198961 + C #3 y 1.3443833810 + C #3 z -2.3285403206 + C #4 x 0.0674599481 + C #4 y -1.3443833809 + O #5 x -1.6029439677 + O #5 y 0.0000000000 + O #6 x -0.1466924230 + O #6 y -1.6213694009 + O #6 z 2.8082941802 + O #7 x -0.0733462115 + O #7 y 1.6213694009 + + + FE#1 0.4008183072 -0.0000000002 0.0000000000 + C #2 1.2197844508 0.0000000000 0.0000000000 + C #3 1 0.0674599481 0.6721916905 -1.1642701603 + C #3 2 0.0674599481 0.6721916905 1.1642701603 + C #4 0.0674599481 -1.3443833809 0.0000000000 + O #5 -1.6029439677 0.0000000000 0.0000000000 + O #6 1 -0.0733462115 -0.8106847004 1.4041470901 + O #6 2 -0.0733462115 -0.8106847004 -1.4041470901 + O #7 -0.0733462115 1.6213694009 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -46.7730917114 + FE#1 y 0.0000000078 + C #2 x 9.6882402215 + C #2 y -0.0000000020 + C #3 x -10.9265685737 + C #3 y 6.9967598976 + C #3 z -12.1187436349 + C #4 x -5.4632842871 + C #4 y -6.9967599027 + O #5 x 56.3561789336 + O #5 y 0.0000000000 + O #6 x -1.9209830551 + O #6 y 53.5015876764 + O #6 z -92.6674681416 + O #7 x -0.9604915277 + O #7 y -53.5015876772 + + + FE#1 -46.7730917114 0.0000000078 0.0000000000 + C #2 9.6882402215 -0.0000000020 0.0000000000 + C #3 1 -5.4632842868 3.4983799488 -6.0593718175 + C #3 2 -5.4632842868 3.4983799488 6.0593718175 + C #4 -5.4632842871 -6.9967599027 0.0000000000 + O #5 56.3561789336 0.0000000000 0.0000000000 + O #6 1 -0.9604915276 26.7507938382 -46.3337340708 + O #6 2 -0.9604915276 26.7507938382 46.3337340708 + O #7 -0.9604915277 -53.5015876772 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2367717618 + FE#1 y -0.0000000002 + C #2 x 0.4769673643 + C #2 y 0.0000000001 + C #3 x 0.0688856713 + C #3 y 0.5022592260 + C #3 z -0.8699384982 + C #4 x 0.0344428356 + C #4 y -0.5022592259 + O #5 x -0.7150985854 + O #5 y -0.0000000000 + O #6 x -0.0679793651 + O #6 y -0.7142557953 + O #6 z 1.2371273272 + O #7 x -0.0339896826 + O #7 y 0.7142557954 + + + FE#1 0.2367717618 -0.0000000002 0.0000000000 + C #2 0.4769673643 0.0000000001 0.0000000000 + C #3 1 0.0344428356 0.2511296130 -0.4349692491 + C #3 2 0.0344428356 0.2511296130 0.4349692491 + C #4 0.0344428356 -0.5022592259 0.0000000000 + O #5 -0.7150985854 -0.0000000000 0.0000000000 + O #6 1 -0.0339896826 -0.3571278977 0.6185636636 + O #6 2 -0.0339896826 -0.3571278977 -0.6185636636 + O #7 -0.0339896826 0.7142557954 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.02361249 -5.14351079 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.76 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 25.3212624267 + FE#1 y -0.0000000074 + C #2 x -2.2513506464 + C #2 y 0.0000000019 + C #3 x 5.2632674183 + C #3 y -1.4063998782 + C #3 z 2.4359560488 + C #4 x 2.6316337094 + C #4 y 1.4063998830 + O #5 x -31.9432340093 + O #5 y -0.0000000000 + O #6 x 0.6522807341 + O #6 y -30.1581741619 + O #6 z 52.2354899123 + O #7 x 0.3261403672 + O #7 y 30.1581741627 + + + FE#1 25.3212624267 -0.0000000074 0.0000000000 + C #2 -2.2513506464 0.0000000019 0.0000000000 + C #3 1 2.6316337092 -0.7031999391 1.2179780244 + C #3 2 2.6316337092 -0.7031999391 -1.2179780244 + C #4 2.6316337094 1.4063998830 0.0000000000 + O #5 -31.9432340093 -0.0000000000 0.0000000000 + O #6 1 0.3261403670 -15.0790870809 26.1177449561 + O #6 2 0.3261403670 -15.0790870809 -26.1177449561 + O #7 0.3261403672 30.1581741627 0.0000000000 + + + Evaluation of 2e integral derivatives required 3805.67 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0003999227 + FE#1 y -0.0000000000 + C #2 x -0.0000950932 + C #2 y 0.0000000000 + C #3 x -0.0000209581 + C #3 y 0.0001064692 + C #3 z -0.0001844101 + C #4 x -0.0000104791 + C #4 y -0.0001064692 + O #5 x -0.0002759017 + O #5 y -0.0000000000 + O #6 x 0.0000016729 + O #6 y 0.0000643384 + O #6 z -0.0001114373 + O #7 x 0.0000008365 + O #7 y -0.0000643384 + + + FE#1 0.0003999227 -0.0000000000 0.0000000000 + C #2 -0.0000950932 0.0000000000 0.0000000000 + C #3 1 -0.0000104791 0.0000532346 -0.0000922050 + C #3 2 -0.0000104791 0.0000532346 0.0000922050 + C #4 -0.0000104791 -0.0001064692 0.0000000000 + O #5 -0.0002759017 -0.0000000000 0.0000000000 + O #6 1 0.0000008365 0.0000321692 -0.0000557187 + O #6 2 0.0000008365 0.0000321692 0.0000557187 + O #7 0.0000008365 -0.0000643384 0.0000000000 + + + Molecular gradient norm 0.568E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.52371854 -1.33115998 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3810.32/ 512.17 seconds. +--executable xvdint finished with status 0 in 512.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 10. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000399922710000 -0.000000000000366 0.000000000000000 + -0.000095093236934 0.000000000000086 0.000000000000000 + -0.000010479064954 0.000053234604290 -0.000092205039222 + -0.000010479064954 0.000053234604290 0.000092205039222 + -0.000010479064893 -0.000106469208845 0.000000000000000 + -0.000275901659919 -0.000000000000134 0.000000000000000 + 0.000000836460521 0.000032169191733 -0.000055718674321 + 0.000000836460521 0.000032169191733 0.000055718674321 + 0.000000836460528 -0.000064338382936 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .76240E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.299099798278454 -0.000095093236925 + [rFeCE] 3.468357363503836 0.000106621728250 + [aCAxC] 1.586624360227694 0.000022871972894 + [rFeCE] 3.468357363503836 0.000106621728250 + [aCAxC] 1.586624360227694 0.000022871972894 + [dC ] 2.094395102393195 0.000000000000000 + [rFeCE] 3.468357363503836 0.000106621728250 + [aCAxC] 1.586624360227694 0.000022871972894 + [dnC ] -2.094395102393195 0.000000000000915 + [rFeOA] 5.476563089811893 -0.000275901659909 + [aCAxC] 1.586624360227694 0.000022871972894 + [d0 ] 0.000000000000000 -0.000000000000138 + [rFeOE] 5.637672153592151 0.000064343102538 + [aCAxO] 1.562519601468143 -0.000001713439863 + [d0 ] 0.000000000000000 -0.000000000000138 + [rFeOE] 5.637672153592150 0.000064343102538 + [aCAxO] 1.562519601468143 -0.000001713439863 + [d0 ] 0.000000000000000 -0.000000000000138 + [rFeOE] 5.637672153592150 0.000064343102538 + [aCAxO] 1.562519601468143 -0.000001713439863 + [d0 ] -0.000000000000000 -0.000000000000138 + 9 -1 0 **** + Hessian from cycle 9 read. + BFGS update using last two gradients and previous step. + Optimization cycle 10. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.499939 -0.092838 -0.007001 -0.737092 -0.321807 + rFeCE -0.092838 1.386383 -0.174447 -0.296932 -0.952707 + aCAxC -0.007001 -0.174447 0.981410 -0.043031 0.195245 + rFeOA -0.737092 -0.296932 -0.043031 1.339703 -0.121917 + rFeOE -0.321807 -0.952707 0.195245 -0.121917 1.300703 + aCAxO -0.039261 0.245288 -0.666769 -0.032244 -0.192603 + + aCAxO + rFeCA -0.039261 + rFeCE 0.245288 + aCAxC -0.666769 + rFeOA -0.032244 + rFeOE -0.192603 + aCAxO 0.589049 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.191467 0.347578 0.533411 0.086988 0.668378 + rFeCE 0.156076 0.542987 -0.396451 -0.281434 -0.268137 + aCAxC 0.541723 -0.224847 -0.047841 -0.748979 0.205616 + rFeOA 0.207580 0.373431 0.612941 -0.079028 -0.595187 + rFeOE 0.223238 0.547109 -0.419722 0.265828 0.236222 + aCAxO 0.743365 -0.308252 -0.064401 0.524737 -0.170432 + + 6 + rFeCA 0.322037 + rFeCE 0.610352 + aCAxC -0.224596 + rFeOA -0.285079 + rFeOE -0.590089 + aCAxO 0.209392 + The eigenvalues of the Hessian matrix: + 0.07769 0.09579 0.98054 1.30998 2.08768 2.54551 + Gradients along Hessian eigenvectors: + 0.00000 0.00002 -0.00034 -0.00004 0.00009 0.00008 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00028. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000950932 0.0000481683 1.7458084212 1.7458565895 + rFeCE 0.0001066217 -0.0000757303 1.8353756670 1.8352999367 + aCAxC 0.0000228720 -0.0003400693 90.9068795137 90.9065394444 + rFeOA -0.0002759017 0.0000961003 2.8980723669 2.8981684672 + rFeOE 0.0000643431 -0.0000672638 2.9833276115 2.9832603477 + aCAxO -0.0000017134 0.0012848239 89.5257785706 89.5270633944 +-------------------------------------------------------------------------- + Minimum force: 0.000001713 / RMS force: 0.000129871 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0307476975 0.0403270253 0.0403270253 + Rotational constants (in MHz): + 921.7929092321 1208.9739730799 1208.9739730799 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.75900401 -0.00000000 0.00000000 + C 6 2.54018681 -0.00000000 0.00000000 + C 6 -0.81387615 1.73389007 -3.00318570 + C 6 -0.81387615 -3.46778015 -0.00000000 + C 6 -0.81387615 1.73389007 3.00318570 + O 8 4.71774068 -0.00000000 0.00000000 + O 8 -0.71247055 2.81867650 -4.88209090 + O 8 -0.71247055 -5.63735299 -0.00000000 + O 8 -0.71247055 2.81867650 4.88209090 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74586 0.00000 + C [ 3] 1.83530 2.55298 0.00000 + C [ 4] 1.83530 2.55298 3.17843 0.00000 + C [ 5] 1.83530 2.55298 3.17843 3.17843 0.00000 + O [ 6] 2.89817 1.15231 3.45485 3.45485 3.45485 + O [ 7] 2.98326 3.44411 1.14934 4.21235 4.21235 + O [ 8] 2.98326 3.44411 4.21235 1.14934 4.21235 + O [ 9] 2.98326 3.44411 4.21235 4.21235 1.14934 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.14204 0.00000 + O [ 8] 4.14204 5.16698 0.00000 + O [ 9] 4.14204 5.16698 5.16698 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0307476975 0.0403270253 0.0403270253 + Rotational constants (in MHz): + 921.7929092321 1208.9739730799 1208.9739730799 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.91/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.759004010487151 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 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176.38 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4093.01/ 176.73 seconds. +--executable xvmol finished with status 0 in 176.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.09/ 0.09 seconds. +--executable xvmol2ja finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.347996487567116 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.348022470672504 0.4478568739D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.348025064428157 0.5722931700D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.348025332876887 0.1190129760D-03 + current occupation vector + 28 13 + 28 13 + applying 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0.1326881517D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.348025362668750 0.1470437216D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.348025362694216 0.1269472629D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.348025362667386 0.1595752668D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.348025362689214 0.1407064598D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.348025362639646 0.1322907028D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001421 + E(SCF)= -1713.348025362673297 0.7083826858D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3426103828 -7111.4939698841 A1 A' (1) + 2 2 -31.9197818721 -868.5814225654 A1 A' (1) + 3 3 -27.4047198322 -745.7203383246 A1 A' (1) + 4 4 -27.3949495685 -745.4544759325 E A' (1) + 5 185 -27.3949495685 -745.4544759325 E A'' (2) + 6 5 -20.6601465544 -562.1911689930 A1 A' (1) + 7 6 -20.6585027915 -562.1464399294 A' (1) + 8 7 -20.6585026702 -562.1464366295 A' (1) + 9 186 -20.6585026702 -562.1464366295 A'' (2) + 10 8 -11.3846845011 -309.7930148476 A' (1) + 11 187 -11.3846824869 -309.7929600384 A'' (2) + 12 9 -11.3846824869 -309.7929600384 A' (1) + 13 10 -11.3845383590 -309.7890381193 A1 A' (1) + 14 11 -4.1213463580 -112.1475358710 A1 A' (1) + 15 12 -2.7098797520 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(1) + 123 229 1.7751063047 48.3030982331 A2 A'' (2) + 124 79 1.7909241256 48.7335230213 E A' (1) + 125 230 1.7909241256 48.7335230214 E A'' (2) + 126 231 1.8455821599 50.2208437493 E A'' (2) + 127 80 1.8455821599 50.2208437497 E A' (1) + 128 232 1.8753014698 51.0295472846 E A'' (2) + 129 81 1.8753014698 51.0295472852 E A' (1) + 130 82 1.9103020033 51.9819602214 A1 A' (1) + 131 233 1.9241404606 52.3585237875 E A'' (2) + 132 83 1.9241404606 52.3585237880 E A' (1) + 133 234 2.1786043993 59.2828395860 A2 A'' (2) + 134 84 2.1825324438 59.3897271104 E A' (1) + 135 235 2.1825324438 59.3897271115 E A'' (2) + 136 85 2.2401285147 60.9569958796 A1 A' (1) + 137 86 2.2437333167 61.0550875292 E A' (1) + 138 236 2.2437333167 61.0550875294 E A'' (2) + 139 87 2.2672727613 61.6956283793 A1 A' (1) + 140 237 2.3021099386 62.6435961677 E A'' (2) + 141 88 2.3021099386 62.6435961677 E A' (1) + 142 89 2.3337936581 63.5057540084 A1 A' (1) + 143 238 2.3514729755 63.9868326910 E A'' (2) + 144 90 2.3514729755 63.9868326912 E A' (1) + 145 239 2.3911928856 65.0676663925 A2 A'' (2) + 146 91 2.4224348705 65.9178040219 A1 A' (1) + 147 240 2.4349677927 66.2588421751 E A'' (2) + 148 92 2.4349677928 66.2588421771 E A' (1) + 149 93 2.4642071666 67.0544859862 E A' (1) + 150 241 2.4642071666 67.0544859865 E A'' (2) + 151 94 2.4715122713 67.2532679913 A1 A' (1) + 152 95 2.5085059554 68.2599173124 E A' (1) + 153 242 2.5085059554 68.2599173125 E A'' (2) + 154 96 2.5372258919 69.0414265158 A1 A' (1) + 155 97 2.5691129882 69.9091185185 E A' (1) + 156 243 2.5691129882 69.9091185193 E A'' (2) + 157 98 2.7231403739 74.1004167656 E A' (1) + 158 244 2.7231403739 74.1004167658 E A'' (2) + 159 99 2.7401083797 74.5621396788 A1 A' (1) + 160 245 2.7580484606 75.0503140980 A'' (2) + 161 246 2.7580535498 75.0504525810 A'' (2) + 162 100 2.7580535498 75.0504525810 A' (1) + 163 101 2.8142792093 76.5804305600 A1 A' (1) + 164 247 2.8543850417 77.6717657418 A2 A'' (2) + 165 248 2.8968834447 78.8282060792 E A'' (2) + 166 102 2.8968834447 78.8282060792 E A' (1) + 167 249 2.9240941769 79.5686477446 A2 A'' (2) + 168 250 2.9292146197 79.7079820775 E A'' (2) + 169 103 2.9292146197 79.7079820785 E A' (1) + 170 104 2.9303751361 79.7395613337 A1 A' (1) + 171 105 2.9500393511 80.2746518271 A1 A' (1) + 172 251 2.9766996692 81.0001159647 E A'' (2) + 173 106 2.9766996692 81.0001159652 E A' (1) + 174 107 3.0816858714 83.8569357654 A1 A' (1) + 175 108 3.0907847910 84.1045299536 E A' (1) + 176 252 3.0907847910 84.1045299536 E A'' (2) + 177 253 3.1061347981 84.5222248823 A2 A'' (2) + 178 254 3.1580092033 85.9337992120 E A'' (2) + 179 109 3.1580092033 85.9337992124 E A' (1) + 180 255 3.2022143864 87.1366833978 E A'' (2) + 181 110 3.2022143864 87.1366833983 E A' (1) + 182 111 3.2218602805 87.6712753550 A1 A' (1) + 183 256 3.2490401555 88.4108773533 A2 A'' (2) + 184 112 3.2635545159 88.8058331788 A1 A' (1) + 185 257 3.2839973250 89.3621102939 E A'' (2) + 186 113 3.2839973250 89.3621102940 E A' (1) + 187 258 3.3395789574 90.8745634038 E A'' (2) + 188 114 3.3395789574 90.8745634045 E A' (1) + 189 259 3.3701754787 91.7071370769 E A'' (2) + 190 115 3.3701754788 91.7071370800 E A' (1) + 191 260 3.3781779535 91.9248954850 E A'' (2) + 192 116 3.3781779535 91.9248954850 E A' (1) + 193 117 3.3875289588 92.1793492758 A1 A' (1) + 194 261 3.4438980937 93.7132314192 A2 A'' (2) + 195 118 3.4522497619 93.9404918647 E A' (1) + 196 262 3.4522497619 93.9404918648 E A'' (2) + 197 119 3.4786269680 94.6582521332 A1 A' (1) + 198 120 3.5466476331 96.5091885284 E A' (1) + 199 263 3.5466476331 96.5091885284 E A'' (2) + 200 121 3.6358044759 98.9352695623 A1 A' (1) + 201 264 3.7223761964 101.2910058381 E A'' (2) + 202 122 3.7223761964 101.2910058396 E A' (1) + 203 123 3.8188115304 103.9151446868 A1 A' (1) + 204 124 3.8437843071 104.5946884867 E A' (1) + 205 265 3.8437843071 104.5946884874 E A'' (2) + 206 125 3.8478974730 104.7066134217 A1 A' (1) + 207 126 3.9404701427 107.2256438287 E A' (1) + 208 266 3.9404701427 107.2256438289 E A'' (2) + 209 127 3.9469853559 107.4029317940 E A' (1) + 210 267 3.9469853559 107.4029317940 E A'' (2) + 211 268 4.0238501972 109.4945304590 A2 A'' (2) + 212 128 4.0440189247 110.0433494358 A1 A' (1) + 213 269 4.0995432401 111.5542428715 E A'' (2) + 214 129 4.0995432401 111.5542428716 E A' (1) + 215 130 4.1311061442 112.4131131549 A1 A' (1) + 216 131 4.6140993978 125.5560277596 E A' (1) + 217 270 4.6140993978 125.5560277597 E A'' (2) + 218 271 4.6236492742 125.8158931077 E A'' (2) + 219 132 4.6236492742 125.8158931077 E A' (1) + 220 133 4.6257032949 125.8717858519 A1 A' (1) + 221 272 4.6596259588 126.7948684651 E A'' (2) + 222 134 4.6596259588 126.7948684653 E A' (1) + 223 273 4.6827273520 127.4234893318 A2 A'' (2) + 224 135 4.7551946736 129.3954254062 A1 A' (1) + 225 136 4.8652163403 132.3892671592 A1 A' (1) + 226 274 4.9262976344 134.0513736719 E A'' (2) + 227 137 4.9262976345 134.0513736735 E A' (1) + 228 138 4.9971088287 135.9782442301 E A' (1) + 229 275 4.9971088288 135.9782442307 E A'' (2) + 230 139 5.0251722814 136.7418896012 A1 A' (1) + 231 140 5.2368314061 142.5014271926 A1 A' (1) + 232 141 5.4746210237 148.9720116468 E A' (1) + 233 276 5.4746210238 148.9720116471 E A'' (2) + 234 277 5.5230555954 150.2899833469 A2 A'' (2) + 235 142 5.5246447781 150.3332272054 A1 A' (1) + 236 278 5.5250214080 150.3434758258 A2 A'' (2) + 237 279 5.5250823397 150.3451338627 E A'' (2) + 238 143 5.5250823397 150.3451338627 E A' (1) + 239 144 5.5259270869 150.3681206030 A1 A' (1) + 240 145 5.5261365656 150.3738208075 E A' (1) + 241 280 5.5261365656 150.3738208075 E A'' (2) + 242 146 5.8596083017 159.4480480710 E A' (1) + 243 281 5.8596083017 159.4480480711 E A'' (2) + 244 282 5.9010036471 160.5744726857 A2 A'' (2) + 245 147 5.9211423071 161.1224734848 A1 A' (1) + 246 148 5.9219768907 161.1451836578 E A' (1) + 247 283 5.9219768907 161.1451836578 E A'' (2) + 248 149 5.9360997093 161.5294850895 E A' (1) + 249 284 5.9360997093 161.5294850895 E A'' (2) + 250 150 6.0929840792 165.7985258290 E A' (1) + 251 285 6.0929840792 165.7985258299 E A'' (2) + 252 151 6.0948451745 165.8491688076 A1 A' (1) + 253 152 6.7517581555 183.7246797934 E A' (1) + 254 286 6.7517581555 183.7246797934 E A'' (2) + 255 287 6.7522088424 183.7369436079 A2 A'' (2) + 256 288 6.7598310139 183.9443534392 E A'' (2) + 257 153 6.7598310139 183.9443534392 E A' (1) + 258 154 6.7638491934 184.0536936624 A1 A' (1) + 259 155 6.7705517338 184.2360790569 E A' (1) + 260 289 6.7705517338 184.2360790569 E A'' (2) + 261 290 6.7751012213 184.3598769059 E A'' (2) + 262 156 6.7751012213 184.3598769059 E A' (1) + 263 157 6.7863412838 184.6657345570 A1 A' (1) + 264 291 6.8175143699 185.5139973548 A2 A'' (2) + 265 158 6.8323981988 185.9190069302 E A' (1) + 266 292 6.8323981988 185.9190069302 E A'' (2) + 267 293 6.8860148961 187.3779914371 E A'' (2) + 268 159 6.8860148961 187.3779914371 E A' (1) + 269 160 6.9514096971 189.1574744375 A1 A' (1) + 270 161 6.9787976543 189.9027386413 A1 A' (1) + 271 162 7.0078443134 190.6931384198 E A' (1) + 272 294 7.0078443134 190.6931384205 E A'' (2) + 273 163 7.2653949613 197.7014478436 E A' (1) + 274 295 7.2653949613 197.7014478437 E A'' (2) + 275 164 7.2732062629 197.9140041678 A1 A' (1) + 276 165 7.2857350102 198.2549287126 E A' (1) + 277 296 7.2857350102 198.2549287126 E A'' (2) + 278 297 7.2946335898 198.4970713736 A2 A'' (2) + 279 298 7.2994869836 198.6291389329 E A'' (2) + 280 166 7.2994869836 198.6291389329 E A' (1) + 281 299 7.4939478181 203.9206872572 E A'' (2) + 282 167 7.4939478181 203.9206872572 E A' (1) + 283 168 7.4939728094 203.9213673071 A1 A' (1) + 284 169 7.5134089382 204.4502512586 A1 A' (1) + 285 170 7.9361785202 215.9543964453 A1 A' (1) + 286 300 7.9741281189 216.9870575229 E A'' (2) + 287 171 7.9741281189 216.9870575233 E A' (1) + 288 172 8.1414587388 221.5403551779 A1 A' (1) + 289 301 8.9707066791 244.1053388142 A2 A'' (2) + 290 173 9.0271103448 245.6401605852 A1 A' (1) + 291 174 9.0401125145 245.9939676111 E A' (1) + 292 302 9.0401125145 245.9939676111 E A'' (2) + 293 175 9.0759142448 246.9681822197 E A' (1) + 294 303 9.0759142448 246.9681822198 E A'' (2) + 295 176 9.1460401340 248.8764046785 A1 A' (1) + 296 177 9.2197338294 250.8817120767 E A' (1) + 297 304 9.2197338294 250.8817120769 E A'' (2) + 298 178 9.6073690774 261.4298034300 E A' (1) + 299 305 9.6073690774 261.4298034300 E A'' (2) + 300 306 9.8321506338 267.5464205431 A2 A'' (2) + 301 179 9.9369844159 270.3990927801 E A' (1) + 302 307 9.9369844159 270.3990927806 E A'' (2) + 303 180 10.0590387100 273.7203589734 A1 A' (1) + 304 181 10.2004445483 277.5682074550 A1 A' (1) + 305 308 14.6097895344 397.5525844143 E A'' (2) + 306 182 14.6097895344 397.5525844152 E A' (1) + 307 183 14.6524342280 398.7130055222 A1 A' (1) + 308 184 14.8637353217 404.4628005961 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 139.95/ 83.76 seconds. +--executable xvscf finished with status 0 in 83.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150112390 AO integrals were read. + 134495894 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112670378 AO integrals were read. + 106763632 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218630654 AO integrals were read. + 210539696 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061415 1 147 6.0948452 1 + 2 -1.5046023 1 148 6.7517582 1 + 3 -1.5043835 1 149 6.7598310 1 + 4 -0.8400677 1 150 6.7638492 1 + 5 -0.8058957 1 151 6.7705517 1 + 6 -0.8012924 1 152 6.7751012 1 + 7 -0.7074599 1 153 6.7863413 1 + 8 -0.6621220 1 154 6.8323982 1 + 9 -0.6468413 1 155 6.8860149 1 + 10 -0.6409500 1 156 6.9514097 1 + 11 -0.6336629 1 157 6.9787977 1 + 12 -0.6192601 1 158 7.0078443 1 + 13 -0.6009502 1 159 7.2653950 1 + 14 -0.4911781 1 160 7.2732063 1 + 15 -0.3377680 1 161 7.2857350 1 + 16 -1.5046023 2 162 7.2994870 1 + 17 -0.8058957 2 163 7.4939478 1 + 18 -0.6621220 2 164 7.4939728 1 + 19 -0.6468413 2 165 7.5134089 1 + 20 -0.6370270 2 166 7.9361785 1 + 21 -0.6336629 2 167 7.9741281 1 + 22 -0.6192601 2 168 8.1414587 1 + 23 -0.4911781 2 169 9.0271103 1 + 24 -0.3377680 2 170 9.0401125 1 + 25 0.0219717 1 171 9.0759142 1 + 26 0.0770486 1 172 9.1460401 1 + 27 0.1022235 1 173 9.2197338 1 + 28 0.1139336 1 174 9.6073691 1 + 29 0.1246559 1 175 9.9369844 1 + 30 0.1517691 1 176 10.0590387 1 + 31 0.1957588 1 177 10.2004445 1 + 32 0.2466202 1 178 14.6097895 1 + 33 0.2812141 1 179 14.6524342 1 + 34 0.3350058 1 180 14.8637353 1 + 35 0.3535429 1 181 0.1022235 2 + 36 0.3701997 1 182 0.1139336 2 + 37 0.3713635 1 183 0.1385982 2 + 38 0.4372119 1 184 0.1517691 2 + 39 0.4434799 1 185 0.1957588 2 + 40 0.4850268 1 186 0.3350058 2 + 41 0.5190583 1 187 0.3713635 2 + 42 0.5241049 1 188 0.4434799 2 + 43 0.5626651 1 189 0.4850268 2 + 44 0.5663626 1 190 0.5190583 2 + 45 0.6429475 1 191 0.5285119 2 + 46 0.6725846 1 192 0.5626651 2 + 47 0.6962827 1 193 0.6429475 2 + 48 0.7119723 1 194 0.6962827 2 + 49 0.7307232 1 195 0.7656612 2 + 50 0.7629857 1 196 0.8162268 2 + 51 0.7656612 1 197 0.8206195 2 + 52 0.8162268 1 198 0.8577288 2 + 53 0.8577288 1 199 0.8865859 2 + 54 0.8584127 1 200 0.9012743 2 + 55 0.8865859 1 201 0.9513724 2 + 56 0.9351345 1 202 0.9710849 2 + 57 0.9513724 1 203 1.0179410 2 + 58 0.9710849 1 204 1.0962539 2 + 59 1.0179410 1 205 1.1217565 2 + 60 1.0336730 1 206 1.1613863 2 + 61 1.0962539 1 207 1.2362779 2 + 62 1.1217565 1 208 1.3734841 2 + 63 1.1287765 1 209 1.4650148 2 + 64 1.2362779 1 210 1.4683846 2 + 65 1.2380718 1 211 1.6466474 2 + 66 1.3164220 1 212 1.7751063 2 + 67 1.3734841 1 213 1.7909241 2 + 68 1.4182096 1 214 1.8455822 2 + 69 1.4650148 1 215 1.8753015 2 + 70 1.4683846 1 216 1.9241405 2 + 71 1.4999580 1 217 2.1786044 2 + 72 1.5126582 1 218 2.1825324 2 + 73 1.6466474 1 219 2.2437333 2 + 74 1.7521394 1 220 2.3021099 2 + 75 1.7909241 1 221 2.3514730 2 + 76 1.8455822 1 222 2.3911929 2 + 77 1.8753015 1 223 2.4349678 2 + 78 1.9103020 1 224 2.4642072 2 + 79 1.9241405 1 225 2.5085060 2 + 80 2.1825324 1 226 2.5691130 2 + 81 2.2401285 1 227 2.7231404 2 + 82 2.2437333 1 228 2.7580485 2 + 83 2.2672728 1 229 2.7580535 2 + 84 2.3021099 1 230 2.8543850 2 + 85 2.3337937 1 231 2.8968834 2 + 86 2.3514730 1 232 2.9240942 2 + 87 2.4224349 1 233 2.9292146 2 + 88 2.4349678 1 234 2.9766997 2 + 89 2.4642072 1 235 3.0907848 2 + 90 2.4715123 1 236 3.1061348 2 + 91 2.5085060 1 237 3.1580092 2 + 92 2.5372259 1 238 3.2022144 2 + 93 2.5691130 1 239 3.2490402 2 + 94 2.7231404 1 240 3.2839973 2 + 95 2.7401084 1 241 3.3395790 2 + 96 2.7580535 1 242 3.3701755 2 + 97 2.8142792 1 243 3.3781780 2 + 98 2.8968834 1 244 3.4438981 2 + 99 2.9292146 1 245 3.4522498 2 + 100 2.9303751 1 246 3.5466476 2 + 101 2.9500394 1 247 3.7223762 2 + 102 2.9766997 1 248 3.8437843 2 + 103 3.0816859 1 249 3.9404701 2 + 104 3.0907848 1 250 3.9469854 2 + 105 3.1580092 1 251 4.0238502 2 + 106 3.2022144 1 252 4.0995432 2 + 107 3.2218603 1 253 4.6140994 2 + 108 3.2635545 1 254 4.6236493 2 + 109 3.2839973 1 255 4.6596260 2 + 110 3.3395790 1 256 4.6827274 2 + 111 3.3701755 1 257 4.9262976 2 + 112 3.3781780 1 258 4.9971088 2 + 113 3.3875290 1 259 5.4746210 2 + 114 3.4522498 1 260 5.5230556 2 + 115 3.4786270 1 261 5.5250214 2 + 116 3.5466476 1 262 5.5250823 2 + 117 3.6358045 1 263 5.5261366 2 + 118 3.7223762 1 264 5.8596083 2 + 119 3.8188115 1 265 5.9010036 2 + 120 3.8437843 1 266 5.9219769 2 + 121 3.8478975 1 267 5.9360997 2 + 122 3.9404701 1 268 6.0929841 2 + 123 3.9469854 1 269 6.7517582 2 + 124 4.0440189 1 270 6.7522088 2 + 125 4.0995432 1 271 6.7598310 2 + 126 4.1311061 1 272 6.7705517 2 + 127 4.6140994 1 273 6.7751012 2 + 128 4.6236493 1 274 6.8175144 2 + 129 4.6257033 1 275 6.8323982 2 + 130 4.6596260 1 276 6.8860149 2 + 131 4.7551947 1 277 7.0078443 2 + 132 4.8652163 1 278 7.2653950 2 + 133 4.9262976 1 279 7.2857350 2 + 134 4.9971088 1 280 7.2946336 2 + 135 5.0251723 1 281 7.2994870 2 + 136 5.2368314 1 282 7.4939478 2 + 137 5.4746210 1 283 7.9741281 2 + 138 5.5246448 1 284 8.9707067 2 + 139 5.5250823 1 285 9.0401125 2 + 140 5.5259271 1 286 9.0759142 2 + 141 5.5261366 1 287 9.2197338 2 + 142 5.8596083 1 288 9.6073691 2 + 143 5.9211423 1 289 9.8321506 2 + 144 5.9219769 1 290 9.9369844 2 + 145 5.9360997 1 291 14.6097895 2 + 146 6.0929841 1 +------------------------------------------------------------------------ + -1.5061415226580264 -1.5046022526855636 -1.5043834683773456 -0.84006765630157210 -0.80589572000595422 -0.80129244959264034 -0.70745986044239451 -0.66212198566498159 -0.64684133214222850 -0.64095003838287212 -0.63366286727737409 -0.61926011241510526 -0.60095015538654906 -0.49117806922111773 -0.33776802324807953 -1.5046022526856069 -0.80589572000582188 -0.66212198566481495 -0.64684133214248840 -0.63702701101776649 -0.63366286727735399 -0.61926011241488843 -0.49117806922109242 -0.33776802324866173 2.1971735520899108E-002 7.7048618784174988E-002 0.10222350874386239 0.11393360718782990 0.12465588131416630 0.15176910871064539 0.19575880490867056 0.24662020814676308 0.28121408386254459 0.33500584868973826 0.35354287790064870 0.37019970504816374 0.37136354749670109 0.43721193824618076 0.44347985236117271 0.48502682193821645 0.51905825753707358 0.52410489504390145 0.56266511167671673 0.56636263120847086 0.64294748355387676 0.67258462620235293 0.69628268099491164 0.71197231999898714 0.73072315105654584 0.76298567106861759 0.76566116454173549 0.81622682600131180 0.85772880983059852 0.85841273448639810 0.88658588053157872 0.93513450509636442 0.95137236724182839 0.97108493823128783 1.0179409673018482 1.0336730194367600 1.0962538695369608 1.1217564506382054 1.1287764670383804 1.2362778859554819 1.2380717638522551 1.3164220213612021 1.3734841355739278 1.4182095965368049 1.4650147631018517 1.4683846249445849 1.4999579551693145 1.5126581826977437 1.6466473921955691 1.7521394412148936 1.7909241255755455 1.8455821599152102 1.8753014697966071 1.9103020032936295 1.9241404605701504 2.1825324437724971 2.2401285147291548 2.2437333167413556 2.2672727612690431 2.3021099385803119 2.3337936581495065 2.3514729755063515 2.4224348704707523 2.4349677928197173 2.4642071665564642 2.4715122712671400 2.5085059553575983 2.5372258918596504 2.5691129881517925 2.7231403738762938 2.7401083797461481 2.7580535497865566 2.8142792093388489 2.8968834447114058 2.9292146197339104 2.9303751360817833 2.9500393510711969 2.9766996691969045 3.0816858714124256 3.0907847909553454 3.1580092033256228 3.2022143864369212 3.2218602805390768 3.2635545158956378 3.2839973249575998 3.3395789574055605 3.3701754788407525 3.3781779534587328 3.3875289587746384 3.4522497619390613 3.4786269680496775 3.5466476330775061 3.6358044759435013 3.7223761964131974 3.8188115304283965 3.8437843070738635 3.8478974729993571 3.9404701426782394 3.9469853559145305 4.0440189246603078 4.0995432401135332 4.1311061441634003 4.6140993978114277 4.6236492742112736 4.6257032948885008 4.6596259587914171 4.7551946736468809 4.8652163402772617 4.9262976344505942 4.9971088287306280 5.0251722814344912 5.2368314061034749 5.4746210237433255 5.5246447780889021 5.5250823397209423 5.5259270869337254 5.5261365656060040 5.8596083016843092 5.9211423071126665 5.9219768906637702 5.9360997092669150 6.0929840791925711 6.0948451745241403 6.7517581554986457 6.7598310139290092 6.7638491934353659 6.7705517337602608 6.7751012212749568 6.7863412838115407 6.8323981988423563 6.8860148961455998 6.9514096970709618 6.9787976542675327 7.0078443134116490 7.2653949612724658 7.2732062629275269 7.2857350101736280 7.2994869835576051 7.4939478180722130 7.4939728094490459 7.5134089382081104 7.9361785202462354 7.9741281188686797 8.1414587388416191 9.0271103447522627 9.0401125144955081 9.0759142447623038 9.1460401340164399 9.2197338293618785 9.6073690773839449 9.9369844158729723 10.059038710005343 10.200444548327814 14.609789534448797 14.652434228030588 14.863735321744690 0.10222350874628676 0.11393360718828276 0.13859816342759465 0.15176910870213178 0.19575880490764966 0.33500584863606842 0.37136354749499312 0.44347985222346037 0.48502682188450280 0.51905825753650003 0.52851193262793028 0.56266511167473232 0.64294748309356231 0.69628268099956903 0.76566116454605460 0.81622682598747343 0.82061947262884516 0.85772880982733768 0.88658588051532694 0.90127431943387526 0.95137236724501872 0.97108493813650454 1.0179409672488087 1.0962538688014181 1.1217564504789359 1.1613862870022933 1.2362778854429186 1.3734841356098677 1.4650147630658801 1.4683846249504573 1.6466473921942519 1.7751063047072082 1.7909241255768302 1.8455821599029019 1.8753014697754760 1.9241404605515464 2.1786043992895539 2.1825324438110618 2.2437333167495415 2.3021099385801609 2.3514729754976140 2.3911928855648772 2.4349677927471052 2.4642071665681495 2.5085059553617381 2.5691129881801360 2.7231403738861237 2.7580484606322315 2.7580535497857901 2.8543850417315757 2.8968834447113507 2.9240941768739934 2.9292146196978361 2.9766996691794518 3.0907847909554431 3.1061347980669658 3.1580092033110208 3.2022143864171011 3.2490401554987463 3.2839973249532628 3.3395789573796457 3.3701754787261655 3.3781779534572265 3.4438980937376695 3.4522497619451173 3.5466476330787349 3.7223761963558495 3.8437843071017403 3.9404701426850499 3.9469853559164738 4.0238501971570866 4.0995432401088934 4.6140993978173892 4.6236492742105213 4.6596259587858757 4.6827273519599508 4.9262976343903340 4.9971088287523564 5.4746210237537118 5.5230555954337550 5.5250214079803186 5.5250823397208064 5.5261365656065911 5.8596083016878211 5.9010036470868421 5.9219768906638626 5.9360997092672019 6.0929840792242551 6.7517581554990054 6.7522088424195141 6.7598310139279096 6.7705517337605672 6.7751012212749258 6.8175143699169007 6.8323981988423688 6.8860148961455856 7.0078443134380750 7.2653949612750530 7.2857350101737053 7.2946335897659473 7.2994869835566591 7.4939478180719989 7.9741281188564033 8.9707066791081793 9.0401125144958687 9.0759142447631014 9.2197338293698419 9.6073690773843232 9.8321506338082294 9.9369844158878742 14.609789534417470 + @CHECKOUT-I, Total execution time (CPU/WALL): 2277.28/ 648.63 seconds. +--executable xvtran finished with status 0 in 648.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320357467 + PPPH 114783533 + PPHH 10286359 + PHPH 5383801 + PHHH 965187 + HHHH 22875 + + TOTAL 451799222 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.348025362673 a.u. + E2(AA) = -0.311737208628 a.u. + E2(AB) = -1.468870708095 a.u. + E2(TOT) = -2.092345125351 a.u. + Total MP2 energy = -1715.440370488024 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07953 [ 24 24 184 184]-0.07953 [ 24 15 184 30]-0.05577 +[ 15 24 30 184]-0.05577 [ 24 14 184 28]-0.04528 [ 14 24 28 184]-0.04528 +[ 23 15 182 30]-0.04528 [ 15 23 30 182]-0.04528 [ 14 14 28 28]-0.04242 +[ 23 23 182 182]-0.04242 [ 14 15 28 30]-0.04122 [ 15 14 30 28]-0.04122 +[ 24 23 184 182]-0.04122 [ 23 24 182 184]-0.04122 [ 23 14 182 28]-0.03508 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7096474219. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 79.81/ 67.37 seconds. +--executable xintprc finished with status 0 in 67.87 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.092345125351 a.u. + The total correlation energy is -1.702161002533 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.91967617E-01. + Largest element of DIIS residual : 0.91967617E-01. + The total correlation energy is -2.038836710546 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85508800E-01. + Largest element of DIIS residual : 0.20193567E-01. + The total correlation energy is -1.899984665202 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36455679E-01. + Largest element of DIIS residual : 0.16597496E-01. + The total correlation energy is -1.902340913767 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10946720E-01. + Largest element of DIIS residual : 0.77221918E-02. + The total correlation energy is -1.920955702219 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39512050E-02. + Largest element of DIIS residual : 0.35951129E-02. + The total correlation energy is -1.922412506863 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36408062E-02. + Largest element of DIIS residual : 0.25336008E-02. + The total correlation energy is -1.923080729649 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14638665E-02. + Largest element of DIIS residual : -0.80994227E-03. + The total correlation energy is -1.924809580587 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.75754936E-03. + Largest element of DIIS residual : 0.31261817E-03. + The total correlation energy is -1.924366281347 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24378346E-03. + Largest element of DIIS residual : 0.15209865E-03. + The total correlation energy is -1.924277067133 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14348966E-03. + Largest element of DIIS residual : 0.11104995E-03. + The total correlation energy is -1.924414542139 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.67342617E-04. + Largest element of DIIS residual : 0.62896063E-04. + The total correlation energy is -1.924329536311 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.45847465E-04. + Largest element of DIIS residual : 0.28995922E-04. + The total correlation energy is -1.924373359517 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19523847E-04. + Largest element of DIIS residual : 0.16950027E-04. + The total correlation energy is -1.924382591925 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11434370E-04. + Largest element of DIIS residual : 0.79092220E-05. + The total correlation energy is -1.924373838397 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.99629722E-05. + Largest element of DIIS residual : 0.66011213E-05. + The total correlation energy is -1.924377292491 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.42832943E-05. + Largest element of DIIS residual : -0.18295805E-05. + The total correlation energy is -1.924380785110 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.26411175E-05. + Largest element of DIIS residual : -0.13832465E-05. + The total correlation energy is -1.924377840593 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.14302233E-05. + Largest element of DIIS residual : 0.11859406E-05. + The total correlation energy is -1.924379801444 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.90008138E-06. + Largest element of DIIS residual : -0.97590392E-06. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.924379397580 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 28 ] 0.10485 [ 23 182 ] 0.10485 [ 13 33 ] 0.08166 +[ 13 25 ]-0.06882 [ 23 181 ]-0.06707 [ 14 27 ]-0.06707 +[ 13 38 ] 0.06009 [ 8 28 ]-0.05802 [ 18 182 ]-0.05802 +[ 13 32 ] 0.04769 [ 20 183 ] 0.04548 [ 13 29 ] 0.04530 +[ 10 33 ] 0.04357 [ 13 35 ]-0.03968 [ 10 32 ] 0.03724 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2972016852. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05814 [ 24 24 184 184]-0.05814 [ 14 14 28 28]-0.04004 +[ 23 23 182 182]-0.04004 [ 24 14 184 28]-0.02953 [ 14 24 28 184]-0.02953 +[ 23 15 182 30]-0.02953 [ 15 23 30 182]-0.02953 [ 24 15 184 30]-0.02868 +[ 15 24 30 184]-0.02868 [ 23 14 182 28]-0.02716 [ 14 23 28 182]-0.02716 +[ 20 20 183 183]-0.02669 [ 8 8 31 31]-0.02542 [ 18 18 185 185]-0.02542 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6889787208. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.092345125351 -1715.440370488024 DIIS + 1 -1.702161002533 -1715.050186365207 DIIS + 2 -2.038836710546 -1715.386862073219 DIIS + 3 -1.899984665202 -1715.248010027875 DIIS + 4 -1.902340913767 -1715.250366276441 DIIS + 5 -1.920955702219 -1715.268981064893 DIIS + 6 -1.922412506863 -1715.270437869536 DIIS + 7 -1.923080729649 -1715.271106092322 DIIS + 8 -1.924809580587 -1715.272834943260 DIIS + 9 -1.924366281347 -1715.272391644020 DIIS + 10 -1.924277067133 -1715.272302429807 DIIS + 11 -1.924414542139 -1715.272439904812 DIIS + 12 -1.924329536311 -1715.272354898984 DIIS + 13 -1.924373359517 -1715.272398722190 DIIS + 14 -1.924382591925 -1715.272407954598 DIIS + 15 -1.924373838397 -1715.272399201070 DIIS + 16 -1.924377292491 -1715.272402655164 DIIS + 17 -1.924380785110 -1715.272406147783 DIIS + 18 -1.924377840593 -1715.272403203266 DIIS + 19 -1.924379397580 -1715.272404760254 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272404760254 + E(CCSD + T(CCSD)) = -1715.435454388172 + E(CCSD(T)) = -1715.403217754530 + @CHECKOUT-I, Total execution time (CPU/WALL): 305939.69/ 11252.21 seconds. +--executable xvcc finished with status 0 in 11252.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.59474362E-01. + Largest element of DIIS residual : -0.59474362E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59116230E-01. + Largest element of DIIS residual : 0.65413887E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66988367E-02. + Largest element of DIIS residual : 0.27424507E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15304770E-02. + Largest element of DIIS residual : -0.16891250E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.69032903E-03. + Largest element of DIIS residual : 0.54926742E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51444822E-03. + Largest element of DIIS residual : -0.42397223E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16895698E-03. + Largest element of DIIS residual : 0.12110675E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10765270E-03. + Largest element of DIIS residual : -0.74238670E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.36258115E-04. + Largest element of DIIS residual : -0.40015242E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25231135E-04. + Largest element of DIIS residual : -0.21573466E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16974960E-04. + Largest element of DIIS residual : -0.11619255E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.68545457E-05. + Largest element of DIIS residual : -0.35765051E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.43006407E-05. + Largest element of DIIS residual : -0.35576921E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.20832906E-05. + Largest element of DIIS residual : 0.20275367E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14126694E-05. + Largest element of DIIS residual : -0.13665824E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.98579990E-06. + Largest element of DIIS residual : 0.69132544E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8975.69/ 570.09 seconds. +--executable xlambda finished with status 0 in 570.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.348025362673297 0.0000000000D+00 + + + calling reload -8953984931069 -8953984931377 -8953984811435 -8953984716571 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001421 + E(SCF)= -1713.348025362673297 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3426103828 -7111.4939698841 A1 A' (1) + 2 2 -31.9197818721 -868.5814225654 A1 A' (1) + 3 3 -27.4047198322 -745.7203383246 A1 A' (1) + 4 4 -27.3949495685 -745.4544759325 E A' (1) + 5 185 -27.3949495685 -745.4544759325 E A'' (2) + 6 5 -20.6601465544 -562.1911689930 A1 A' (1) + 7 6 -20.6585027915 -562.1464399294 A' (1) + 8 7 -20.6585026702 -562.1464366295 A' (1) + 9 186 -20.6585026702 -562.1464366295 A'' (2) + 10 8 -11.3846845011 -309.7930148476 A' (1) + 11 187 -11.3846824869 -309.7929600384 A'' (2) + 12 9 -11.3846824869 -309.7929600384 A' (1) + 13 10 -11.3845383590 -309.7890381193 A1 A' (1) + 14 11 -4.1213463580 -112.1475358710 A1 A' (1) + 15 12 -2.7098797520 -73.7395768982 A1 A' (1) + 16 13 -2.6991492516 -73.4475851380 E A' (1) + 17 188 -2.6991492516 -73.4475851380 E A'' (2) + 18 14 -1.5061415227 -40.9841944277 A1 A' (1) + 19 189 -1.5046022527 -40.9423087623 E A'' (2) + 20 15 -1.5046022527 -40.9423087623 E A' (1) + 21 16 -1.5043834684 -40.9363553386 A1 A' (1) + 22 17 -0.8400676563 -22.8594030776 A1 A' (1) + 23 18 -0.8058957200 -21.9295374175 E A' (1) + 24 190 -0.8058957200 -21.9295374175 E A'' (2) + 25 19 -0.8012924496 -21.8042760614 A1 A' (1) + 26 20 -0.7074598604 -19.2509615026 A1 A' (1) + 27 21 -0.6621219857 -18.0172552095 E A' (1) + 28 191 -0.6621219857 -18.0172552095 E A'' (2) + 29 192 -0.6468413321 -17.6014474879 E A'' (2) + 30 22 -0.6468413321 -17.6014474879 E A' (1) + 31 23 -0.6409500384 -17.4411372347 A1 A' (1) + 32 193 -0.6370270110 -17.3343862330 A2 A'' (2) + 33 24 -0.6336628673 -17.2428432278 E A' (1) + 34 194 -0.6336628673 -17.2428432278 E A'' (2) + 35 25 -0.6192601124 -16.8509243433 E A' (1) + 36 195 -0.6192601124 -16.8509243432 E A'' (2) + 37 26 -0.6009501554 -16.3526850825 A1 A' (1) + 38 27 -0.4911780692 -13.3656347592 E A' (1) + 39 196 -0.4911780692 -13.3656347592 E A'' (2) + 40 197 -0.3377680232 -9.1911351809 E A'' (2) + 41 28 -0.3377680232 -9.1911351809 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0219717355 0.5978813192 A1 A' (1) + 43 30 0.0770486188 2.0965995062 A1 A' (1) + 44 31 0.1022235087 2.7816430889 E A' (1) + 45 198 0.1022235087 2.7816430890 E A'' (2) + 46 32 0.1139336072 3.1002910673 E A' (1) + 47 199 0.1139336072 3.1002910673 E A'' (2) + 48 33 0.1246558813 3.3920589795 A1 A' (1) + 49 200 0.1385981634 3.7714477636 A2 A'' (2) + 50 201 0.1517691087 4.1298474052 E A'' (2) + 51 34 0.1517691087 4.1298474054 E A' (1) + 52 202 0.1957588049 5.3268678943 E A'' (2) + 53 35 0.1957588049 5.3268678943 E A' (1) + 54 36 0.2466202081 6.7108770381 A1 A' (1) + 55 37 0.2812140839 7.6522242535 A1 A' (1) + 56 203 0.3350058486 9.1159725885 E A'' (2) + 57 38 0.3350058487 9.1159725899 E A' (1) + 58 39 0.3535428779 9.6203907989 A1 A' (1) + 59 40 0.3701997050 10.0736461086 A1 A' (1) + 60 204 0.3713635475 10.1053158717 E A'' (2) + 61 41 0.3713635475 10.1053158717 E A' (1) + 62 42 0.4372119382 11.8971416787 A1 A' (1) + 63 205 0.4434798522 12.0677002890 E A'' (2) + 64 43 0.4434798524 12.0677002928 E A' (1) + 65 206 0.4850268219 13.1982508096 E A'' (2) + 66 44 0.4850268219 13.1982508110 E A' (1) + 67 207 0.5190582575 14.1242932528 E A'' (2) + 68 45 0.5190582575 14.1242932528 E A' (1) + 69 46 0.5241048950 14.2616192409 A1 A' (1) + 70 208 0.5285119326 14.3815408302 A2 A'' (2) + 71 209 0.5626651117 15.3108960796 E A'' (2) + 72 47 0.5626651117 15.3108960796 E A' (1) + 73 48 0.5663626312 15.4115107012 A1 A' (1) + 74 210 0.6429474831 17.4954904685 E A'' (2) + 75 49 0.6429474836 17.4954904810 E A' (1) + 76 50 0.6725846262 18.3019581325 A1 A' (1) + 77 51 0.6962826810 18.9468149873 E A' (1) + 78 211 0.6962826810 18.9468149875 E A'' (2) + 79 52 0.7119723200 19.3737517697 A1 A' (1) + 80 53 0.7307231511 19.8839878227 A1 A' (1) + 81 54 0.7629856711 20.7618956242 A1 A' (1) + 82 55 0.7656611645 20.8346995028 E A' (1) + 83 212 0.7656611645 20.8346995030 E A'' (2) + 84 213 0.8162268260 22.2106611033 E A'' (2) 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(2) + 107 224 1.2362778854 33.6408315297 E A'' (2) + 108 68 1.2362778860 33.6408315437 E A' (1) + 109 69 1.2380717639 33.6896454429 A1 A' (1) + 110 70 1.3164220214 35.8216643395 A1 A' (1) + 111 71 1.3734841356 37.3744034069 E A' (1) + 112 225 1.3734841356 37.3744034079 E A'' (2) + 113 72 1.4182095965 38.5914450729 A1 A' (1) + 114 226 1.4650147631 39.8650784044 E A'' (2) + 115 73 1.4650147631 39.8650784054 E A' (1) + 116 74 1.4683846249 39.9567770080 E A' (1) + 117 227 1.4683846250 39.9567770082 E A'' (2) + 118 75 1.4999579552 40.8159310020 A1 A' (1) + 119 76 1.5126581827 41.1615217625 A1 A' (1) + 120 228 1.6466473922 44.8075535136 E A'' (2) + 121 77 1.6466473922 44.8075535136 E A' (1) + 122 78 1.7521394412 47.6781381052 A1 A' (1) + 123 229 1.7751063047 48.3030982331 A2 A'' (2) + 124 79 1.7909241256 48.7335230213 E A' (1) + 125 230 1.7909241256 48.7335230214 E A'' (2) + 126 231 1.8455821599 50.2208437493 E A'' (2) + 127 80 1.8455821599 50.2208437497 E A' (1) + 128 232 1.8753014698 51.0295472846 E A'' (2) + 129 81 1.8753014698 51.0295472852 E A' (1) + 130 82 1.9103020033 51.9819602214 A1 A' (1) + 131 233 1.9241404606 52.3585237875 E A'' (2) + 132 83 1.9241404606 52.3585237880 E A' (1) + 133 234 2.1786043993 59.2828395860 A2 A'' (2) + 134 84 2.1825324438 59.3897271104 E A' (1) + 135 235 2.1825324438 59.3897271115 E A'' (2) + 136 85 2.2401285147 60.9569958796 A1 A' (1) + 137 86 2.2437333167 61.0550875292 E A' (1) + 138 236 2.2437333167 61.0550875294 E A'' (2) + 139 87 2.2672727613 61.6956283793 A1 A' (1) + 140 237 2.3021099386 62.6435961677 E A'' (2) + 141 88 2.3021099386 62.6435961677 E A' (1) + 142 89 2.3337936581 63.5057540084 A1 A' (1) + 143 238 2.3514729755 63.9868326910 E A'' (2) + 144 90 2.3514729755 63.9868326912 E A' (1) + 145 239 2.3911928856 65.0676663925 A2 A'' (2) + 146 91 2.4224348705 65.9178040219 A1 A' (1) + 147 240 2.4349677927 66.2588421751 E A'' (2) + 148 92 2.4349677928 66.2588421771 E A' (1) + 149 93 2.4642071666 67.0544859862 E A' (1) + 150 241 2.4642071666 67.0544859865 E A'' (2) + 151 94 2.4715122713 67.2532679913 A1 A' (1) + 152 95 2.5085059554 68.2599173124 E A' (1) + 153 242 2.5085059554 68.2599173125 E A'' (2) + 154 96 2.5372258919 69.0414265158 A1 A' (1) + 155 97 2.5691129882 69.9091185185 E A' (1) + 156 243 2.5691129882 69.9091185193 E A'' (2) + 157 98 2.7231403739 74.1004167656 E A' (1) + 158 244 2.7231403739 74.1004167658 E A'' (2) + 159 99 2.7401083797 74.5621396788 A1 A' (1) + 160 245 2.7580484606 75.0503140980 A'' (2) + 161 246 2.7580535498 75.0504525810 A'' (2) + 162 100 2.7580535498 75.0504525810 A' (1) + 163 101 2.8142792093 76.5804305600 A1 A' (1) + 164 247 2.8543850417 77.6717657418 A2 A'' (2) + 165 248 2.8968834447 78.8282060792 E A'' (2) + 166 102 2.8968834447 78.8282060792 E A' (1) + 167 249 2.9240941769 79.5686477446 A2 A'' (2) + 168 250 2.9292146197 79.7079820775 E A'' (2) + 169 103 2.9292146197 79.7079820785 E A' (1) + 170 104 2.9303751361 79.7395613337 A1 A' (1) + 171 105 2.9500393511 80.2746518271 A1 A' (1) + 172 251 2.9766996692 81.0001159647 E A'' (2) + 173 106 2.9766996692 81.0001159652 E A' (1) + 174 107 3.0816858714 83.8569357654 A1 A' (1) + 175 108 3.0907847910 84.1045299536 E A' (1) + 176 252 3.0907847910 84.1045299536 E A'' (2) + 177 253 3.1061347981 84.5222248823 A2 A'' (2) + 178 254 3.1580092033 85.9337992120 E A'' (2) + 179 109 3.1580092033 85.9337992124 E A' (1) + 180 255 3.2022143864 87.1366833978 E A'' (2) + 181 110 3.2022143864 87.1366833983 E A' (1) + 182 111 3.2218602805 87.6712753550 A1 A' (1) + 183 256 3.2490401555 88.4108773533 A2 A'' (2) + 184 112 3.2635545159 88.8058331788 A1 A' (1) + 185 257 3.2839973250 89.3621102939 E A'' (2) + 186 113 3.2839973250 89.3621102940 E A' (1) + 187 258 3.3395789574 90.8745634038 E A'' (2) + 188 114 3.3395789574 90.8745634045 E A' (1) + 189 259 3.3701754787 91.7071370769 E A'' (2) + 190 115 3.3701754788 91.7071370800 E A' (1) + 191 260 3.3781779535 91.9248954850 E A'' (2) + 192 116 3.3781779535 91.9248954850 E A' (1) + 193 117 3.3875289588 92.1793492758 A1 A' (1) + 194 261 3.4438980937 93.7132314192 A2 A'' (2) + 195 118 3.4522497619 93.9404918647 E A' (1) + 196 262 3.4522497619 93.9404918648 E A'' (2) + 197 119 3.4786269680 94.6582521332 A1 A' (1) + 198 120 3.5466476331 96.5091885284 E A' (1) + 199 263 3.5466476331 96.5091885284 E A'' (2) + 200 121 3.6358044759 98.9352695623 A1 A' (1) + 201 264 3.7223761964 101.2910058381 E A'' (2) + 202 122 3.7223761964 101.2910058396 E A' (1) + 203 123 3.8188115304 103.9151446868 A1 A' (1) + 204 124 3.8437843071 104.5946884867 E A' (1) + 205 265 3.8437843071 104.5946884874 E A'' (2) + 206 125 3.8478974730 104.7066134217 A1 A' (1) + 207 126 3.9404701427 107.2256438287 E A' (1) + 208 266 3.9404701427 107.2256438289 E A'' (2) + 209 127 3.9469853559 107.4029317940 E A' (1) + 210 267 3.9469853559 107.4029317940 E A'' (2) + 211 268 4.0238501972 109.4945304590 A2 A'' (2) + 212 128 4.0440189247 110.0433494358 A1 A' (1) + 213 269 4.0995432401 111.5542428715 E A'' (2) + 214 129 4.0995432401 111.5542428716 E A' (1) + 215 130 4.1311061442 112.4131131549 A1 A' (1) + 216 131 4.6140993978 125.5560277596 E A' (1) + 217 270 4.6140993978 125.5560277597 E A'' (2) + 218 271 4.6236492742 125.8158931077 E A'' (2) + 219 132 4.6236492742 125.8158931077 E A' (1) + 220 133 4.6257032949 125.8717858519 A1 A' (1) + 221 272 4.6596259588 126.7948684651 E A'' (2) + 222 134 4.6596259588 126.7948684653 E A' (1) + 223 273 4.6827273520 127.4234893318 A2 A'' (2) + 224 135 4.7551946736 129.3954254062 A1 A' (1) + 225 136 4.8652163403 132.3892671592 A1 A' (1) + 226 274 4.9262976344 134.0513736719 E A'' (2) + 227 137 4.9262976345 134.0513736735 E A' (1) + 228 138 4.9971088287 135.9782442301 E A' (1) + 229 275 4.9971088288 135.9782442307 E A'' (2) + 230 139 5.0251722814 136.7418896012 A1 A' (1) + 231 140 5.2368314061 142.5014271926 A1 A' (1) + 232 141 5.4746210237 148.9720116468 E A' (1) + 233 276 5.4746210238 148.9720116471 E A'' (2) + 234 277 5.5230555954 150.2899833469 A2 A'' (2) + 235 142 5.5246447781 150.3332272054 A1 A' (1) + 236 278 5.5250214080 150.3434758258 A2 A'' (2) + 237 279 5.5250823397 150.3451338627 E A'' (2) + 238 143 5.5250823397 150.3451338627 E A' (1) + 239 144 5.5259270869 150.3681206030 A1 A' (1) + 240 145 5.5261365656 150.3738208075 E A' (1) + 241 280 5.5261365656 150.3738208075 E A'' (2) + 242 146 5.8596083017 159.4480480710 E A' (1) + 243 281 5.8596083017 159.4480480711 E A'' (2) + 244 282 5.9010036471 160.5744726857 A2 A'' (2) + 245 147 5.9211423071 161.1224734848 A1 A' (1) + 246 148 5.9219768907 161.1451836578 E A' (1) + 247 283 5.9219768907 161.1451836578 E A'' (2) + 248 149 5.9360997093 161.5294850895 E A' (1) + 249 284 5.9360997093 161.5294850895 E A'' (2) + 250 150 6.0929840792 165.7985258290 E A' (1) + 251 285 6.0929840792 165.7985258299 E A'' (2) + 252 151 6.0948451745 165.8491688076 A1 A' (1) + 253 152 6.7517581555 183.7246797934 E A' (1) + 254 286 6.7517581555 183.7246797934 E A'' (2) + 255 287 6.7522088424 183.7369436079 A2 A'' (2) + 256 288 6.7598310139 183.9443534392 E A'' (2) + 257 153 6.7598310139 183.9443534392 E A' (1) + 258 154 6.7638491934 184.0536936624 A1 A' (1) + 259 155 6.7705517338 184.2360790569 E A' (1) + 260 289 6.7705517338 184.2360790569 E A'' (2) + 261 290 6.7751012213 184.3598769059 E A'' (2) + 262 156 6.7751012213 184.3598769059 E A' (1) + 263 157 6.7863412838 184.6657345570 A1 A' (1) + 264 291 6.8175143699 185.5139973548 A2 A'' (2) + 265 158 6.8323981988 185.9190069302 E A' (1) + 266 292 6.8323981988 185.9190069302 E A'' (2) + 267 293 6.8860148961 187.3779914371 E A'' (2) + 268 159 6.8860148961 187.3779914371 E A' (1) + 269 160 6.9514096971 189.1574744375 A1 A' (1) + 270 161 6.9787976543 189.9027386413 A1 A' (1) + 271 162 7.0078443134 190.6931384198 E A' (1) + 272 294 7.0078443134 190.6931384205 E A'' (2) + 273 163 7.2653949613 197.7014478436 E A' (1) + 274 295 7.2653949613 197.7014478437 E A'' (2) + 275 164 7.2732062629 197.9140041678 A1 A' (1) + 276 165 7.2857350102 198.2549287126 E A' (1) + 277 296 7.2857350102 198.2549287126 E A'' (2) + 278 297 7.2946335898 198.4970713736 A2 A'' (2) + 279 298 7.2994869836 198.6291389329 E A'' (2) + 280 166 7.2994869836 198.6291389329 E A' (1) + 281 299 7.4939478181 203.9206872572 E A'' (2) + 282 167 7.4939478181 203.9206872572 E A' (1) + 283 168 7.4939728094 203.9213673071 A1 A' (1) + 284 169 7.5134089382 204.4502512586 A1 A' (1) + 285 170 7.9361785202 215.9543964453 A1 A' (1) + 286 300 7.9741281189 216.9870575229 E A'' (2) + 287 171 7.9741281189 216.9870575233 E A' (1) + 288 172 8.1414587388 221.5403551779 A1 A' (1) + 289 301 8.9707066791 244.1053388142 A2 A'' (2) + 290 173 9.0271103448 245.6401605852 A1 A' (1) + 291 174 9.0401125145 245.9939676111 E A' (1) + 292 302 9.0401125145 245.9939676111 E A'' (2) + 293 175 9.0759142448 246.9681822197 E A' (1) + 294 303 9.0759142448 246.9681822198 E A'' (2) + 295 176 9.1460401340 248.8764046785 A1 A' (1) + 296 177 9.2197338294 250.8817120767 E A' (1) + 297 304 9.2197338294 250.8817120769 E A'' (2) + 298 178 9.6073690774 261.4298034300 E A' (1) + 299 305 9.6073690774 261.4298034300 E A'' (2) + 300 306 9.8321506338 267.5464205431 A2 A'' (2) + 301 179 9.9369844159 270.3990927801 E A' (1) + 302 307 9.9369844159 270.3990927806 E A'' (2) + 303 180 10.0590387100 273.7203589734 A1 A' (1) + 304 181 10.2004445483 277.5682074550 A1 A' (1) + 305 308 14.6097895344 397.5525844143 E A'' (2) + 306 182 14.6097895344 397.5525844152 E A' (1) + 307 183 14.6524342280 398.7130055222 A1 A' (1) + 308 184 14.8637353217 404.4628005961 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.01/ 8.78 seconds. +--executable xvscf finished with status 0 in 8.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150112390 AO integrals were read. + 174860962 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112670378 AO integrals were read. + 131892933 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218630654 AO integrals were read. + 260261698 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3426104 1 155 5.5246448 1 + 2 -31.9197819 1 156 5.5250823 1 + 3 -27.4047198 1 157 5.5259271 1 + 4 -27.3949496 1 158 5.5261366 1 + 5 -20.6601466 1 159 5.8596083 1 + 6 -20.6585028 1 160 5.9211423 1 + 7 -20.6585027 1 161 5.9219769 1 + 8 -11.3846845 1 162 5.9360997 1 + 9 -11.3846825 1 163 6.0929841 1 + 10 -11.3845384 1 164 6.0948452 1 + 11 -4.1213464 1 165 6.7517582 1 + 12 -2.7098798 1 166 6.7598310 1 + 13 -2.6991493 1 167 6.7638492 1 + 14 -1.5061415 1 168 6.7705517 1 + 15 -1.5046023 1 169 6.7751012 1 + 16 -1.5043835 1 170 6.7863413 1 + 17 -0.8400677 1 171 6.8323982 1 + 18 -0.8058957 1 172 6.8860149 1 + 19 -0.8012924 1 173 6.9514097 1 + 20 -0.7074599 1 174 6.9787977 1 + 21 -0.6621220 1 175 7.0078443 1 + 22 -0.6468413 1 176 7.2653950 1 + 23 -0.6409500 1 177 7.2732063 1 + 24 -0.6336629 1 178 7.2857350 1 + 25 -0.6192601 1 179 7.2994870 1 + 26 -0.6009502 1 180 7.4939478 1 + 27 -0.4911781 1 181 7.4939728 1 + 28 -0.3377680 1 182 7.5134089 1 + 29 -27.3949496 2 183 7.9361785 1 + 30 -20.6585027 2 184 7.9741281 1 + 31 -11.3846825 2 185 8.1414587 1 + 32 -2.6991493 2 186 9.0271103 1 + 33 -1.5046023 2 187 9.0401125 1 + 34 -0.8058957 2 188 9.0759142 1 + 35 -0.6621220 2 189 9.1460401 1 + 36 -0.6468413 2 190 9.2197338 1 + 37 -0.6370270 2 191 9.6073691 1 + 38 -0.6336629 2 192 9.9369844 1 + 39 -0.6192601 2 193 10.0590387 1 + 40 -0.4911781 2 194 10.2004445 1 + 41 -0.3377680 2 195 14.6097895 1 + 42 0.0219717 1 196 14.6524342 1 + 43 0.0770486 1 197 14.8637353 1 + 44 0.1022235 1 198 0.1022235 2 + 45 0.1139336 1 199 0.1139336 2 + 46 0.1246559 1 200 0.1385982 2 + 47 0.1517691 1 201 0.1517691 2 + 48 0.1957588 1 202 0.1957588 2 + 49 0.2466202 1 203 0.3350058 2 + 50 0.2812141 1 204 0.3713635 2 + 51 0.3350058 1 205 0.4434799 2 + 52 0.3535429 1 206 0.4850268 2 + 53 0.3701997 1 207 0.5190583 2 + 54 0.3713635 1 208 0.5285119 2 + 55 0.4372119 1 209 0.5626651 2 + 56 0.4434799 1 210 0.6429475 2 + 57 0.4850268 1 211 0.6962827 2 + 58 0.5190583 1 212 0.7656612 2 + 59 0.5241049 1 213 0.8162268 2 + 60 0.5626651 1 214 0.8206195 2 + 61 0.5663626 1 215 0.8577288 2 + 62 0.6429475 1 216 0.8865859 2 + 63 0.6725846 1 217 0.9012743 2 + 64 0.6962827 1 218 0.9513724 2 + 65 0.7119723 1 219 0.9710849 2 + 66 0.7307232 1 220 1.0179410 2 + 67 0.7629857 1 221 1.0962539 2 + 68 0.7656612 1 222 1.1217565 2 + 69 0.8162268 1 223 1.1613863 2 + 70 0.8577288 1 224 1.2362779 2 + 71 0.8584127 1 225 1.3734841 2 + 72 0.8865859 1 226 1.4650148 2 + 73 0.9351345 1 227 1.4683846 2 + 74 0.9513724 1 228 1.6466474 2 + 75 0.9710849 1 229 1.7751063 2 + 76 1.0179410 1 230 1.7909241 2 + 77 1.0336730 1 231 1.8455822 2 + 78 1.0962539 1 232 1.8753015 2 + 79 1.1217565 1 233 1.9241405 2 + 80 1.1287765 1 234 2.1786044 2 + 81 1.2362779 1 235 2.1825324 2 + 82 1.2380718 1 236 2.2437333 2 + 83 1.3164220 1 237 2.3021099 2 + 84 1.3734841 1 238 2.3514730 2 + 85 1.4182096 1 239 2.3911929 2 + 86 1.4650148 1 240 2.4349678 2 + 87 1.4683846 1 241 2.4642072 2 + 88 1.4999580 1 242 2.5085060 2 + 89 1.5126582 1 243 2.5691130 2 + 90 1.6466474 1 244 2.7231404 2 + 91 1.7521394 1 245 2.7580485 2 + 92 1.7909241 1 246 2.7580535 2 + 93 1.8455822 1 247 2.8543850 2 + 94 1.8753015 1 248 2.8968834 2 + 95 1.9103020 1 249 2.9240942 2 + 96 1.9241405 1 250 2.9292146 2 + 97 2.1825324 1 251 2.9766997 2 + 98 2.2401285 1 252 3.0907848 2 + 99 2.2437333 1 253 3.1061348 2 + 100 2.2672728 1 254 3.1580092 2 + 101 2.3021099 1 255 3.2022144 2 + 102 2.3337937 1 256 3.2490402 2 + 103 2.3514730 1 257 3.2839973 2 + 104 2.4224349 1 258 3.3395790 2 + 105 2.4349678 1 259 3.3701755 2 + 106 2.4642072 1 260 3.3781780 2 + 107 2.4715123 1 261 3.4438981 2 + 108 2.5085060 1 262 3.4522498 2 + 109 2.5372259 1 263 3.5466476 2 + 110 2.5691130 1 264 3.7223762 2 + 111 2.7231404 1 265 3.8437843 2 + 112 2.7401084 1 266 3.9404701 2 + 113 2.7580535 1 267 3.9469854 2 + 114 2.8142792 1 268 4.0238502 2 + 115 2.8968834 1 269 4.0995432 2 + 116 2.9292146 1 270 4.6140994 2 + 117 2.9303751 1 271 4.6236493 2 + 118 2.9500394 1 272 4.6596260 2 + 119 2.9766997 1 273 4.6827274 2 + 120 3.0816859 1 274 4.9262976 2 + 121 3.0907848 1 275 4.9971088 2 + 122 3.1580092 1 276 5.4746210 2 + 123 3.2022144 1 277 5.5230556 2 + 124 3.2218603 1 278 5.5250214 2 + 125 3.2635545 1 279 5.5250823 2 + 126 3.2839973 1 280 5.5261366 2 + 127 3.3395790 1 281 5.8596083 2 + 128 3.3701755 1 282 5.9010036 2 + 129 3.3781780 1 283 5.9219769 2 + 130 3.3875290 1 284 5.9360997 2 + 131 3.4522498 1 285 6.0929841 2 + 132 3.4786270 1 286 6.7517582 2 + 133 3.5466476 1 287 6.7522088 2 + 134 3.6358045 1 288 6.7598310 2 + 135 3.7223762 1 289 6.7705517 2 + 136 3.8188115 1 290 6.7751012 2 + 137 3.8437843 1 291 6.8175144 2 + 138 3.8478975 1 292 6.8323982 2 + 139 3.9404701 1 293 6.8860149 2 + 140 3.9469854 1 294 7.0078443 2 + 141 4.0440189 1 295 7.2653950 2 + 142 4.0995432 1 296 7.2857350 2 + 143 4.1311061 1 297 7.2946336 2 + 144 4.6140994 1 298 7.2994870 2 + 145 4.6236493 1 299 7.4939478 2 + 146 4.6257033 1 300 7.9741281 2 + 147 4.6596260 1 301 8.9707067 2 + 148 4.7551947 1 302 9.0401125 2 + 149 4.8652163 1 303 9.0759142 2 + 150 4.9262976 1 304 9.2197338 2 + 151 4.9971088 1 305 9.6073691 2 + 152 5.0251723 1 306 9.8321506 2 + 153 5.2368314 1 307 9.9369844 2 + 154 5.4746210 1 308 14.6097895 2 +------------------------------------------------------------------------ + -261.34261038283506 -31.919781872074577 -27.404719832236918 -27.394949568515077 -20.660146554439390 -20.658502791498144 -20.658502670229513 -11.384684501103674 -11.384682486902957 -11.384538359018395 -4.1213463579748204 -2.7098797519503153 -2.6991492515582571 -1.5061415226580264 -1.5046022526855636 -1.5043834683773456 -0.84006765630157210 -0.80589572000595422 -0.80129244959264034 -0.70745986044239451 -0.66212198566498159 -0.64684133214222850 -0.64095003838287212 -0.63366286727737409 -0.61926011241510526 -0.60095015538654906 -0.49117806922111773 -0.33776802324807953 -27.394949568514402 -20.658502670228966 -11.384682486903007 -2.6991492515577464 -1.5046022526856069 -0.80589572000582188 -0.66212198566481495 -0.64684133214248840 -0.63702701101776649 -0.63366286727735399 -0.61926011241488843 -0.49117806922109242 -0.33776802324866173 2.1971735520899108E-002 7.7048618784174988E-002 0.10222350874386239 0.11393360718782990 0.12465588131416630 0.15176910871064539 0.19575880490867056 0.24662020814676308 0.28121408386254459 0.33500584868973826 0.35354287790064870 0.37019970504816374 0.37136354749670109 0.43721193824618076 0.44347985236117271 0.48502682193821645 0.51905825753707358 0.52410489504390145 0.56266511167671673 0.56636263120847086 0.64294748355387676 0.67258462620235293 0.69628268099491164 0.71197231999898714 0.73072315105654584 0.76298567106861759 0.76566116454173549 0.81622682600131180 0.85772880983059852 0.85841273448639810 0.88658588053157872 0.93513450509636442 0.95137236724182839 0.97108493823128783 1.0179409673018482 1.0336730194367600 1.0962538695369608 1.1217564506382054 1.1287764670383804 1.2362778859554819 1.2380717638522551 1.3164220213612021 1.3734841355739278 1.4182095965368049 1.4650147631018517 1.4683846249445849 1.4999579551693145 1.5126581826977437 1.6466473921955691 1.7521394412148936 1.7909241255755455 1.8455821599152102 1.8753014697966071 1.9103020032936295 1.9241404605701504 2.1825324437724971 2.2401285147291548 2.2437333167413556 2.2672727612690431 2.3021099385803119 2.3337936581495065 2.3514729755063515 2.4224348704707523 2.4349677928197173 2.4642071665564642 2.4715122712671400 2.5085059553575983 2.5372258918596504 2.5691129881517925 2.7231403738762938 2.7401083797461481 2.7580535497865566 2.8142792093388489 2.8968834447114058 2.9292146197339104 2.9303751360817833 2.9500393510711969 2.9766996691969045 3.0816858714124256 3.0907847909553454 3.1580092033256228 3.2022143864369212 3.2218602805390768 3.2635545158956378 3.2839973249575998 3.3395789574055605 3.3701754788407525 3.3781779534587328 3.3875289587746384 3.4522497619390613 3.4786269680496775 3.5466476330775061 3.6358044759435013 3.7223761964131974 3.8188115304283965 3.8437843070738635 3.8478974729993571 3.9404701426782394 3.9469853559145305 4.0440189246603078 4.0995432401135332 4.1311061441634003 4.6140993978114277 4.6236492742112736 4.6257032948885008 4.6596259587914171 4.7551946736468809 4.8652163402772617 4.9262976344505942 4.9971088287306280 5.0251722814344912 5.2368314061034749 5.4746210237433255 5.5246447780889021 5.5250823397209423 5.5259270869337254 5.5261365656060040 5.8596083016843092 5.9211423071126665 5.9219768906637702 5.9360997092669150 6.0929840791925711 6.0948451745241403 6.7517581554986457 6.7598310139290092 6.7638491934353659 6.7705517337602608 6.7751012212749568 6.7863412838115407 6.8323981988423563 6.8860148961455998 6.9514096970709618 6.9787976542675327 7.0078443134116490 7.2653949612724658 7.2732062629275269 7.2857350101736280 7.2994869835576051 7.4939478180722130 7.4939728094490459 7.5134089382081104 7.9361785202462354 7.9741281188686797 8.1414587388416191 9.0271103447522627 9.0401125144955081 9.0759142447623038 9.1460401340164399 9.2197338293618785 9.6073690773839449 9.9369844158729723 10.059038710005343 10.200444548327814 14.609789534448797 14.652434228030588 14.863735321744690 0.10222350874628676 0.11393360718828276 0.13859816342759465 0.15176910870213178 0.19575880490764966 0.33500584863606842 0.37136354749499312 0.44347985222346037 0.48502682188450280 0.51905825753650003 0.52851193262793028 0.56266511167473232 0.64294748309356231 0.69628268099956903 0.76566116454605460 0.81622682598747343 0.82061947262884516 0.85772880982733768 0.88658588051532694 0.90127431943387526 0.95137236724501872 0.97108493813650454 1.0179409672488087 1.0962538688014181 1.1217564504789359 1.1613862870022933 1.2362778854429186 1.3734841356098677 1.4650147630658801 1.4683846249504573 1.6466473921942519 1.7751063047072082 1.7909241255768302 1.8455821599029019 1.8753014697754760 1.9241404605515464 2.1786043992895539 2.1825324438110618 2.2437333167495415 2.3021099385801609 2.3514729754976140 2.3911928855648772 2.4349677927471052 2.4642071665681495 2.5085059553617381 2.5691129881801360 2.7231403738861237 2.7580484606322315 2.7580535497857901 2.8543850417315757 2.8968834447113507 2.9240941768739934 2.9292146196978361 2.9766996691794518 3.0907847909554431 3.1061347980669658 3.1580092033110208 3.2022143864171011 3.2490401554987463 3.2839973249532628 3.3395789573796457 3.3701754787261655 3.3781779534572265 3.4438980937376695 3.4522497619451173 3.5466476330787349 3.7223761963558495 3.8437843071017403 3.9404701426850499 3.9469853559164738 4.0238501971570866 4.0995432401088934 4.6140993978173892 4.6236492742105213 4.6596259587858757 4.6827273519599508 4.9262976343903340 4.9971088287523564 5.4746210237537118 5.5230555954337550 5.5250214079803186 5.5250823397208064 5.5261365656065911 5.8596083016878211 5.9010036470868421 5.9219768906638626 5.9360997092672019 6.0929840792242551 6.7517581554990054 6.7522088424195141 6.7598310139279096 6.7705517337605672 6.7751012212749258 6.8175143699169007 6.8323981988423688 6.8860148961455856 7.0078443134380750 7.2653949612750530 7.2857350101737053 7.2946335897659473 7.2994869835566591 7.4939478180719989 7.9741281188564033 8.9707066791081793 9.0401125144958687 9.0759142447631014 9.2197338293698419 9.6073690773843232 9.8321506338082294 9.9369844158878742 14.609789534417470 + @CHECKOUT-I, Total execution time (CPU/WALL): 2431.53/ 721.13 seconds. +--executable xvtran finished with status 0 in 721.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320357467 + PPPH 196195994 + PPHH 30059628 + PHPH 15471422 + PHHH 4742939 + HHHH 188143 + + TOTAL 567015593 + @CHECKOUT-I, Total execution time (CPU/WALL): 79.72/ 74.94 seconds. +--executable xintprc finished with status 0 in 75.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.43/ 13.52 seconds. +--executable xfillfc finished with status 0 in 13.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00125 2.00125 2.00079 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98047 1.98033 1.98033 1.98020 1.96124 1.96117 1.96117 + 1.95993 1.94988 1.93895 1.93895 1.93824 1.93824 1.93616 1.93493 + 1.93493 1.93126 1.92996 1.92996 1.91399 1.90388 1.90388 1.87485 + 1.87485 0.11994 0.11994 0.10217 0.10217 0.08521 0.07810 0.06825 + 0.06642 0.06642 0.02748 0.02612 0.02612 0.02389 0.02335 0.02335 + 0.02093 0.01783 0.01783 0.01312 0.01284 0.01284 0.01244 0.01224 + 0.01038 0.01011 0.01011 0.00924 0.00922 0.00922 0.00905 0.00905 + 0.00868 0.00868 0.00865 0.00865 0.00847 0.00801 0.00798 0.00792 + 0.00792 0.00742 0.00709 0.00706 0.00706 0.00697 0.00697 0.00658 + 0.00658 0.00594 0.00594 0.00541 0.00541 0.00536 0.00499 0.00447 + 0.00447 0.00422 0.00387 0.00387 0.00335 0.00335 0.00330 0.00307 + 0.00307 0.00304 0.00294 0.00274 0.00274 0.00253 0.00242 0.00242 + 0.00225 0.00225 0.00225 0.00211 0.00211 0.00183 0.00174 0.00159 + 0.00159 0.00156 0.00156 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00116 0.00115 0.00108 0.00108 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00077 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00041 0.00041 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2754.16/ 442.02 seconds. +--executable xdens finished with status 0 in 442.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 162.62/ 148.21 seconds. +--executable xanti finished with status 0 in 148.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2402.09/ 80.56 seconds. +--executable xbcktrn finished with status 0 in 80.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.4007971236 + FE#1 y -0.0000000001 + C #2 x 1.2196729307 + C #2 y 0.0000000000 + C #3 x 0.1346790863 + C #3 y 1.3443191789 + C #3 z -2.3284291194 + C #4 x 0.0673395431 + C #4 y -1.3443191789 + O #5 x -1.6028006916 + O #5 y 0.0000000000 + O #6 x -0.1464586614 + O #6 y -1.6213475515 + O #6 z 2.8082563359 + O #7 x -0.0732293307 + O #7 y 1.6213475515 + + + FE#1 0.4007971236 -0.0000000001 0.0000000000 + C #2 1.2196729307 0.0000000000 0.0000000000 + C #3 1 0.0673395431 0.6721595894 -1.1642145597 + C #3 2 0.0673395431 0.6721595894 1.1642145597 + C #4 0.0673395431 -1.3443191789 0.0000000000 + O #5 -1.6028006916 0.0000000000 0.0000000000 + O #6 1 -0.0732293307 -0.8106737757 1.4041281680 + O #6 2 -0.0732293307 -0.8106737757 -1.4041281680 + O #7 -0.0732293307 1.6213475515 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -46.7709801601 + FE#1 y 0.0000000037 + C #2 x 9.6889508220 + C #2 y -0.0000000011 + C #3 x -10.9217255097 + C #3 y 6.9989022381 + C #3 z -12.1224542739 + C #4 x -5.4608627548 + C #4 y -6.9989022393 + O #5 x 56.3541383333 + O #5 y 0.0000000000 + O #6 x -1.9263471536 + O #6 y 53.5022478807 + O #6 z -92.6686116493 + O #7 x -0.9631735770 + O #7 y -53.5022478822 + + + FE#1 -46.7709801601 0.0000000037 0.0000000000 + C #2 9.6889508220 -0.0000000011 0.0000000000 + C #3 1 -5.4608627548 3.4994511190 -6.0612271370 + C #3 2 -5.4608627548 3.4994511190 6.0612271370 + C #4 -5.4608627548 -6.9989022393 0.0000000000 + O #5 56.3541383333 0.0000000000 0.0000000000 + O #6 1 -0.9631735768 26.7511239404 -46.3343058247 + O #6 2 -0.9631735768 26.7511239404 46.3343058247 + O #7 -0.9631735770 -53.5022478822 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2367699983 + FE#1 y -0.0000000001 + C #2 x 0.4769873113 + C #2 y 0.0000000000 + C #3 x 0.0687813764 + C #3 y 0.5022342397 + C #3 z -0.8698952207 + C #4 x 0.0343906882 + C #4 y -0.5022342397 + O #5 x -0.7151136163 + O #5 y -0.0000000000 + O #6 x -0.0678771719 + O #6 y -0.7142503756 + O #6 z 1.2371179399 + O #7 x -0.0339385859 + O #7 y 0.7142503757 + + + FE#1 0.2367699983 -0.0000000001 0.0000000000 + C #2 0.4769873113 0.0000000000 0.0000000000 + C #3 1 0.0343906882 0.2511171199 -0.4349476103 + C #3 2 0.0343906882 0.2511171199 0.4349476103 + C #4 0.0343906882 -0.5022342397 0.0000000000 + O #5 -0.7151136163 -0.0000000000 0.0000000000 + O #6 1 -0.0339385859 -0.3571251878 0.6185589700 + O #6 2 -0.0339385859 -0.3571251878 -0.6185589700 + O #7 -0.0339385859 0.7142503757 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.02353122 -5.14330423 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.84 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 25.3206425175 + FE#1 y -0.0000000036 + C #2 x -2.2517088698 + C #2 y 0.0000000010 + C #3 x 5.2602531675 + C #3 y -1.4071982606 + C #3 z 2.4373388841 + C #4 x 2.6301265838 + C #4 y 1.4071982618 + O #5 x -31.9424910709 + O #5 y -0.0000000000 + O #6 x 0.6554517811 + O #6 y -30.1585536371 + O #6 z 52.2361471830 + O #7 x 0.3277258907 + O #7 y 30.1585536385 + + + FE#1 25.3206425175 -0.0000000036 0.0000000000 + C #2 -2.2517088698 0.0000000010 0.0000000000 + C #3 1 2.6301265838 -0.7035991303 1.2186694421 + C #3 2 2.6301265838 -0.7035991303 -1.2186694421 + C #4 2.6301265838 1.4071982618 0.0000000000 + O #5 -31.9424910709 -0.0000000000 0.0000000000 + O #6 1 0.3277258906 -15.0792768186 26.1180735915 + O #6 2 0.3277258906 -15.0792768186 -26.1180735915 + O #7 0.3277258907 30.1585536385 0.0000000000 + + + Evaluation of 2e integral derivatives required 3714.26 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0003649794 + FE#1 y 0.0000000000 + C #2 x -0.0001760774 + C #2 y -0.0000000000 + C #3 x -0.0000113719 + C #3 y 0.0000733839 + C #3 z -0.0001271046 + C #4 x -0.0000056859 + C #4 y -0.0000733839 + O #5 x -0.0001689210 + O #5 y -0.0000000000 + O #6 x -0.0000019488 + O #6 y 0.0000710838 + O #6 z -0.0001231207 + O #7 x -0.0000009744 + O #7 y -0.0000710838 + + + FE#1 0.0003649794 0.0000000000 0.0000000000 + C #2 -0.0001760774 -0.0000000000 0.0000000000 + C #3 1 -0.0000056859 0.0000366919 -0.0000635523 + C #3 2 -0.0000056859 0.0000366919 0.0000635523 + C #4 -0.0000056859 -0.0000733839 0.0000000000 + O #5 -0.0001689210 -0.0000000000 0.0000000000 + O #6 1 -0.0000009744 0.0000355419 -0.0000615604 + O #6 2 -0.0000009744 0.0000355419 0.0000615604 + O #7 -0.0000009744 -0.0000710838 0.0000000000 + + + Molecular gradient norm 0.495E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.52365290 -1.33099315 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3718.08/ 511.08 seconds. +--executable xvdint finished with status 0 in 511.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 11. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000364979404870 0.000000000000031 0.000000000000000 + -0.000176077447027 -0.000000000000050 0.000000000000000 + -0.000005685938775 0.000036691936848 -0.000063552299483 + -0.000005685938775 0.000036691936848 0.000063552299483 + -0.000005685938918 -0.000073383874037 0.000000000000000 + -0.000168920961993 -0.000000000000047 0.000000000000000 + -0.000000974393016 0.000035541890203 -0.000061560359390 + -0.000000974393016 0.000035541890203 0.000061560359390 + -0.000000974392950 -0.000071083780329 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .39227E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.299190823185185 -0.000176077447071 + [rFeCE] 3.468214253981564 0.000073464648682 + [aCAxC] 1.586618424898854 0.000011768141968 + [rFeCE] 3.468214253981564 0.000073464648682 + [aCAxC] 1.586618424898854 0.000011768141968 + [dC ] 2.094395102393195 0.000000000000000 + [rFeCE] 3.468214253981564 0.000073464648682 + [aCAxC] 1.586618424898854 0.000011768141968 + [dnC ] -2.094395102393195 -0.000000000000153 + [rFeOA] 5.476744692998335 -0.000168920962038 + [aCAxC] 1.586618424898854 0.000011768141968 + [d0 ] 0.000000000000000 -0.000000000000001 + [rFeOE] 5.637545043425216 0.000071073315821 + [aCAxO] 1.562542025874784 0.000008800772096 + [d0 ] 0.000000000000000 -0.000000000000001 + [rFeOE] 5.637545043425216 0.000071073315821 + [aCAxO] 1.562542025874784 0.000008800772096 + [d0 ] -0.000000000000000 -0.000000000000001 + [rFeOE] 5.637545043425216 0.000071073315821 + [aCAxO] 1.562542025874784 0.000008800772096 + [d0 ] 0.000000000000000 -0.000000000000001 + 10 -1 0 **** + Hessian from cycle 10 read. + BFGS update using last two gradients and previous step. + Optimization cycle 11. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.695800 0.230853 0.099353 -1.290142 -0.278343 + rFeCE 0.230853 1.257045 -0.187922 -0.152957 -1.138460 + aCAxC 0.099353 -0.187922 0.985250 -0.041946 0.145466 + rFeOA -1.290142 -0.152957 -0.041946 1.216360 0.165594 + rFeOE -0.278343 -1.138460 0.145466 0.165594 1.210468 + aCAxO -0.101155 0.207163 -0.682099 0.040332 -0.181457 + + aCAxO + rFeCA -0.101155 + rFeCE 0.207163 + aCAxC -0.682099 + rFeOA 0.040332 + rFeOE -0.181457 + aCAxO 0.602410 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.169455 0.103107 0.612989 0.120774 0.390641 + rFeCE 0.276334 0.614910 -0.194213 -0.259000 -0.538864 + aCAxC 0.515047 -0.274795 -0.122492 -0.733833 0.323397 + rFeOA 0.174018 0.116440 0.733788 -0.169167 -0.338201 + rFeOE 0.339051 0.607682 -0.159597 0.278703 0.507757 + aCAxO 0.695999 -0.391032 -0.087210 0.522999 -0.283272 + + 6 + rFeCA 0.646306 + rFeCE 0.387751 + aCAxC -0.033362 + rFeOA -0.524135 + rFeOE -0.393451 + aCAxO 0.036097 + The eigenvalues of the Hessian matrix: + 0.07696 0.09395 0.14528 1.32379 2.28812 3.03924 + Gradients along Hessian eigenvectors: + 0.00004 0.00010 -0.00028 -0.00000 -0.00001 -0.00002 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00182. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0001760774 0.0005235286 1.7458565895 1.7463801181 + rFeCE 0.0000734646 -0.0003645360 1.8352999367 1.8349354007 + aCAxC 0.0000117681 -0.0058656241 90.9065394444 90.9006738203 + rFeOA -0.0001689210 0.0006304261 2.8981684672 2.8987988933 + rFeOE 0.0000710733 -0.0003515988 2.9832603477 2.9829087490 + aCAxO 0.0000088008 -0.0035429787 89.5270633944 89.5235204158 +-------------------------------------------------------------------------- + Minimum force: 0.000008801 / RMS force: 0.000108168 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0307560477 0.0403289310 0.0403289310 + Rotational constants (in MHz): + 922.0432415146 1209.0311045359 1209.0311045359 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.75936467 -0.00000000 0.00000000 + C 6 2.54081548 -0.00000000 0.00000000 + C 6 -0.81387096 1.73354848 -3.00259404 + C 6 -0.81387096 -3.46709696 -0.00000000 + C 6 -0.81387096 1.73354848 3.00259404 + O 8 4.71857136 -0.00000000 0.00000000 + O 8 -0.71248813 2.81834285 -4.88151301 + O 8 -0.71248813 -5.63668570 -0.00000000 + O 8 -0.71248813 2.81834285 4.88151301 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74638 0.00000 + C [ 3] 1.83494 2.55295 0.00000 + C [ 4] 1.83494 2.55295 3.17781 0.00000 + C [ 5] 1.83494 2.55295 3.17781 3.17781 0.00000 + O [ 6] 2.89880 1.15242 3.45503 3.45503 3.45503 + O [ 7] 2.98291 3.44397 1.14935 4.21174 4.21174 + O [ 8] 2.98291 3.44397 4.21174 1.14935 4.21174 + O [ 9] 2.98291 3.44397 4.21174 4.21174 1.14935 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.14210 0.00000 + O [ 8] 4.14210 5.16637 0.00000 + O [ 9] 4.14210 5.16637 5.16637 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0307560477 0.0403289310 0.0403289310 + Rotational constants (in MHz): + 922.0432415146 1209.0311045359 1209.0311045359 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.92/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.759364667306188 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 + 8.00000000 1 4 1 1 1 1 +O #7 -0.712488132980822 -5.636685701036532 -0.000000000000002 + 10 4 + 15330.000000000000 5.0799999999999999E-004 0.0000000000000000 + 2299.0000000000000 3.9290000000000002E-003 0.0000000000000000 + 522.39999999999998 2.0243000000000001E-002 0.0000000000000000 + 147.30000000000001 7.9181000000000001E-002 0.0000000000000000 + 47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 584.1799332603 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.16/ 0.16 SECONDS. + @TWOEL-I, 150115660 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 218637496 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 112673006 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 481426162. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4413.82/ 190.56 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4415.06/ 190.90 seconds. +--executable xvmol finished with status 0 in 190.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.41/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.348061947654514 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.348038796567835 0.1638628641D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.348036422876248 0.2748464220D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.348036296102237 0.4691041375D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.348036285452508 0.1081946036D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.348036285787657 0.6201195025D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.348036287121886 0.9110252198D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.348036287839932 0.5119582428D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.348036288234653 0.5227913316D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.348036288241474 0.9945437252D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.348036288230105 0.8565534982D-06 + current occupation vector + 28 13 + 28 13 + 11 -1713.348036288242383 0.1702620315D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.348036288240564 0.1866260092D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.348036288243293 0.1859183096D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.348036288215098 0.1044185530D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.348036288225103 0.4363764807D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.348036288230105 0.1672614916D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.348036288268759 0.1152838985D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.348036288229650 0.5737252551D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.348036288256026 0.5047243645D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.348036288248750 0.3568017526D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.348036288258299 0.4573283796D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.348036288223284 0.2552151868D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.348036288236926 0.1271418171D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001009 + E(SCF)= -1713.348036288235562 0.5689297033D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3426734812 -7111.4956868777 A1 A' (1) + 2 2 -31.9198604167 -868.5835598729 A1 A' (1) + 3 3 -27.4047850009 -745.7221116539 A1 A' (1) + 4 4 -27.3950320599 -745.4567206363 E A' (1) + 5 185 -27.3950320599 -745.4567206363 E A'' (2) + 6 5 -20.6602591906 -562.1942339783 A1 A' (1) + 7 6 -20.6584707854 -562.1455690005 A' (1) + 8 7 -20.6584706641 -562.1455656975 A' (1) + 9 186 -20.6584706641 -562.1455656975 A'' (2) + 10 8 -11.3846917885 -309.7932131478 A1 A' (1) + 11 9 -11.3846587938 -309.7923153152 A' (1) + 12 10 -11.3846575805 -309.7922823017 A' (1) + 13 187 -11.3846575805 -309.7922823016 A'' (2) + 14 11 -4.1214265105 -112.1497169310 A1 A' (1) + 15 12 -2.7099303741 -73.7409543961 A1 A' (1) + 16 13 -2.6992405526 -73.4500695652 E A' (1) + 17 188 -2.6992405526 -73.4500695652 E A'' (2) + 18 14 -1.5061459053 -40.9843136866 A1 A' (1) + 19 15 -1.5045723824 -40.9414959514 E A' (1) + 20 189 -1.5045723824 -40.9414959514 E A'' (2) + 21 16 -1.5043651919 -40.9358580105 A1 A' (1) + 22 17 -0.8401202340 -22.8608337891 A1 A' (1) + 23 18 -0.8058806590 -21.9291275863 E A' (1) + 24 190 -0.8058806590 -21.9291275863 E A'' (2) + 25 19 -0.8013244018 -21.8051455249 A1 A' (1) + 26 20 -0.7074998235 -19.2520489519 A1 A' (1) + 27 21 -0.6621342743 -18.0175895996 E A' (1) + 28 191 -0.6621342743 -18.0175895996 E A'' (2) + 29 192 -0.6468419538 -17.6014644033 E A'' (2) + 30 22 -0.6468419538 -17.6014644033 E A' (1) + 31 23 -0.6409580483 -17.4413551956 A1 A' (1) + 32 193 -0.6370081296 -17.3338724442 A2 A'' (2) + 33 24 -0.6336668584 -17.2429518325 E A' (1) + 34 194 -0.6336668584 -17.2429518325 E A'' (2) + 35 25 -0.6192794574 -16.8514507480 E A' (1) + 36 195 -0.6192794574 -16.8514507480 E A'' (2) + 37 26 -0.6009519542 -16.3527340315 A1 A' (1) + 38 27 -0.4912570888 -13.3677849920 E A' (1) + 39 196 -0.4912570888 -13.3677849920 E A'' (2) + 40 197 -0.3378121158 -9.1923350007 E A'' (2) + 41 28 -0.3378121158 -9.1923350006 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0219697631 0.5978276483 A1 A' (1) + 43 30 0.0770459162 2.0965259664 A1 A' (1) + 44 198 0.1022265296 2.7817252898 E A'' (2) + 45 31 0.1022265296 2.7817252898 E A' (1) + 46 199 0.1138668352 3.0984741083 E A'' (2) + 47 32 0.1138668352 3.0984741084 E A' (1) + 48 33 0.1246393377 3.3916088036 A1 A' (1) + 49 200 0.1386119864 3.7718239064 A2 A'' (2) + 50 34 0.1518134849 4.1310549441 E A' (1) + 51 201 0.1518134850 4.1310549445 E A'' (2) + 52 35 0.1957168935 5.3257274281 E A' (1) + 53 202 0.1957168936 5.3257274285 E A'' (2) + 54 36 0.2466013485 6.7103638420 A1 A' (1) + 55 37 0.2811594838 7.6507385090 A1 A' (1) + 56 38 0.3350323080 9.1166925855 E A' (1) + 57 203 0.3350323084 9.1166925958 E A'' (2) + 58 39 0.3535449916 9.6204483163 A1 A' (1) + 59 40 0.3702639184 10.0753934421 A1 A' (1) + 60 41 0.3713458833 10.1048352039 E A' (1) + 61 204 0.3713458833 10.1048352040 E A'' (2) + 62 42 0.4371805020 11.8962862541 A1 A' (1) + 63 43 0.4434812492 12.0677383034 E A' (1) + 64 205 0.4434812498 12.0677383181 E A'' (2) + 65 44 0.4850426027 13.1986802282 E A' (1) + 66 206 0.4850426028 13.1986802297 E A'' (2) + 67 45 0.5190453667 14.1239424755 E A' (1) + 68 207 0.5190453667 14.1239424756 E A'' (2) + 69 46 0.5241132846 14.2618475323 A1 A' (1) + 70 208 0.5285362379 14.3822022103 A2 A'' (2) + 71 47 0.5626961395 15.3117403895 E A' (1) + 72 209 0.5626961395 15.3117403896 E A'' (2) + 73 48 0.5663984546 15.4124855066 A1 A' (1) + 74 49 0.6429192830 17.4947231055 E A' (1) + 75 210 0.6429192851 17.4947231629 E A'' (2) + 76 50 0.6724939608 18.2994910027 A1 A' (1) + 77 51 0.6962738891 18.9465757467 E A' (1) + 78 211 0.6962738892 18.9465757510 E A'' (2) + 79 52 0.7119785203 19.3739204890 A1 A' (1) + 80 53 0.7306604510 19.8822816673 A1 A' (1) + 81 54 0.7628948706 20.7594248172 A1 A' (1) + 82 55 0.7656588821 20.8346373935 E A' (1) + 83 212 0.7656588821 20.8346373938 E A'' (2) + 84 56 0.8162245175 22.2105982849 E A' (1) + 85 213 0.8162245175 22.2105982854 E A'' (2) + 86 214 0.8206586725 22.3312577776 A2 A'' (2) + 87 57 0.8577440797 23.3404030128 E A' (1) + 88 215 0.8577440797 23.3404030129 E A'' (2) + 89 58 0.8584054842 23.3584007420 A1 A' (1) + 90 59 0.8865984617 24.1255706636 E A' (1) + 91 216 0.8865984618 24.1255706649 E A'' (2) + 92 217 0.9013240727 24.5262749101 A2 A'' (2) + 93 60 0.9350482674 25.4439569028 A1 A' (1) + 94 61 0.9514269278 25.8896429093 E A' (1) + 95 218 0.9514269278 25.8896429100 E A'' (2) + 96 62 0.9710859822 26.4245929764 E A' (1) + 97 219 0.9710859825 26.4245929843 E A'' (2) + 98 63 1.0179852392 27.7007866391 E A' (1) + 99 220 1.0179852397 27.7007866524 E A'' (2) + 100 64 1.0337108142 28.1287012906 A1 A' (1) + 101 65 1.0963153223 29.8322565623 E A' (1) + 102 221 1.0963153246 29.8322566249 E A'' (2) + 103 66 1.1216894240 30.5227209725 E A' (1) + 104 222 1.1216894246 30.5227209880 E A'' (2) + 105 67 1.1287745219 30.7155162866 A1 A' (1) + 106 223 1.1615915407 31.6085127673 A2 A'' (2) + 107 68 1.2363246011 33.6421027264 E A' (1) + 108 224 1.2363246048 33.6421028278 E A'' (2) + 109 69 1.2380133130 33.6880549131 A1 A' (1) + 110 70 1.3163732576 35.8203374107 A1 A' (1) + 111 71 1.3734362177 37.3730994945 E A' (1) + 112 225 1.3734362178 37.3730994970 E A'' (2) + 113 72 1.4180419437 38.5868830071 A1 A' (1) + 114 73 1.4650567818 39.8662217935 E A' (1) + 115 226 1.4650567819 39.8662217955 E A'' (2) + 116 74 1.4684669606 39.9590174754 E A' (1) + 117 227 1.4684669606 39.9590174754 E A'' (2) + 118 75 1.5000856406 40.8194054988 A1 A' (1) + 119 76 1.5127614950 41.1643330343 A1 A' (1) + 120 77 1.6466205374 44.8068227586 E A' (1) + 121 228 1.6466205375 44.8068227600 E A'' (2) + 122 78 1.7519290669 47.6724135293 A1 A' (1) + 123 229 1.7751368263 48.3039287691 A2 A'' (2) + 124 230 1.7909050588 48.7330041890 E A'' (2) + 125 79 1.7909050588 48.7330041891 E A' (1) + 126 80 1.8456548122 50.2228207179 E A' (1) + 127 231 1.8456548122 50.2228207189 E A'' (2) + 128 81 1.8752416129 51.0279184971 E A' (1) + 129 232 1.8752416130 51.0279184988 E A'' (2) + 130 82 1.9104167744 51.9850833007 A1 A' (1) + 131 83 1.9244043805 52.3657054157 E A' (1) + 132 233 1.9244043806 52.3657054177 E A'' (2) + 133 234 2.1787365755 59.2864362834 A2 A'' (2) + 134 84 2.1824419396 59.3872643661 E A' (1) + 135 235 2.1824419398 59.3872643713 E A'' (2) + 136 85 2.2400030527 60.9535818851 A1 A' (1) + 137 86 2.2436712517 61.0533986526 E A' (1) + 138 236 2.2436712517 61.0533986535 E A'' (2) + 139 87 2.2674888660 61.7015088888 A1 A' (1) + 140 88 2.3021112728 62.6436324727 E A' (1) + 141 237 2.3021112728 62.6436324729 E A'' (2) + 142 89 2.3337668451 63.5050243878 A1 A' (1) + 143 238 2.3514524457 63.9862740475 E A'' (2) + 144 90 2.3514524457 63.9862740475 E A' (1) + 145 239 2.3912096976 65.0681238703 A2 A'' (2) + 146 91 2.4225010350 65.9196044507 A1 A' (1) + 147 92 2.4349766388 66.2590828875 E A' (1) + 148 240 2.4349766391 66.2590828957 E A'' (2) + 149 241 2.4641865051 67.0539237605 E A'' (2) + 150 93 2.4641865051 67.0539237605 E A' (1) + 151 94 2.4717457532 67.2596213587 A1 A' (1) + 152 242 2.5085667393 68.2615713276 E A'' (2) + 153 95 2.5085667393 68.2615713280 E A' (1) + 154 96 2.5371919534 69.0405030022 A1 A' (1) + 155 97 2.5691152294 69.9091795060 E A' (1) + 156 243 2.5691152297 69.9091795133 E A'' (2) + 157 98 2.7231838707 74.1016003750 E A' (1) + 158 244 2.7231838708 74.1016003758 E A'' (2) + 159 99 2.7397582730 74.5526127908 A1 A' (1) + 160 100 2.7579810023 75.0484784634 E A' (1) + 161 245 2.7579810026 75.0484784712 E A'' (2) + 162 246 2.7580211584 75.0495711652 A2 A'' (2) + 163 101 2.8143274785 76.5817440311 A1 A' (1) + 164 247 2.8543751302 77.6714960342 A2 A'' (2) + 165 102 2.8968678697 78.8277822616 E A' (1) + 166 248 2.8968678697 78.8277822618 E A'' (2) + 167 249 2.9240809220 79.5682870620 A2 A'' (2) + 168 103 2.9292192094 79.7081069710 E A' (1) + 169 250 2.9292192096 79.7081069755 E A'' (2) + 170 104 2.9303599786 79.7391488773 A1 A' (1) + 171 105 2.9500120944 80.2739101341 A1 A' (1) + 172 106 2.9767478436 81.0014268566 E A' (1) + 173 251 2.9767478436 81.0014268570 E A'' (2) + 174 107 3.0816004233 83.8546106034 A1 A' (1) + 175 252 3.0907066122 84.1024026017 E A'' (2) + 176 108 3.0907066122 84.1024026017 E A' (1) + 177 253 3.1060845213 84.5208567818 A2 A'' (2) + 178 109 3.1578939075 85.9306618539 E A' (1) + 179 254 3.1578939076 85.9306618553 E A'' (2) + 180 110 3.2023102375 87.1392916373 E A' (1) + 181 255 3.2023102376 87.1392916406 E A'' (2) + 182 111 3.2219591442 87.6739655710 A1 A' (1) + 183 256 3.2490703961 88.4117002409 A2 A'' (2) + 184 112 3.2639263937 88.8159524884 A1 A' (1) + 185 113 3.2839834932 89.3617339128 E A' (1) + 186 257 3.2839834932 89.3617339140 E A'' (2) + 187 114 3.3396505368 90.8765111801 E A' (1) + 188 258 3.3396505369 90.8765111819 E A'' (2) + 189 115 3.3701435527 91.7062683246 E A' (1) + 190 259 3.3701435533 91.7062683424 E A'' (2) + 191 116 3.3781897215 91.9252157095 E A' (1) + 192 260 3.3781897215 91.9252157109 E A'' (2) + 193 117 3.3875362277 92.1795470729 A1 A' (1) + 194 261 3.4441718681 93.7206811971 A2 A'' (2) + 195 118 3.4521552101 93.9379189773 E A' (1) + 196 262 3.4521552101 93.9379189775 E A'' (2) + 197 119 3.4786325690 94.6584045440 A1 A' (1) + 198 120 3.5466194102 96.5084205454 E A' (1) + 199 263 3.5466194103 96.5084205480 E A'' (2) + 200 121 3.6357848294 98.9347349518 A1 A' (1) + 201 122 3.7222254026 101.2869025305 E A' (1) + 202 264 3.7222254053 101.2869026043 E A'' (2) + 203 123 3.8190252325 103.9209598166 A1 A' (1) + 204 124 3.8440608119 104.6022125650 E A' (1) + 205 265 3.8440608121 104.6022125708 E A'' (2) + 206 125 3.8480238734 104.7100529517 A1 A' (1) + 207 126 3.9404842822 107.2260285848 E A' (1) + 208 266 3.9404842822 107.2260285857 E A'' (2) + 209 127 3.9472464762 107.4100372381 E A' (1) + 210 267 3.9472464762 107.4100372386 E A'' (2) + 211 268 4.0243287838 109.5075534631 A2 A'' (2) + 212 128 4.0440572167 110.0443914141 A1 A' (1) + 213 129 4.0992408738 111.5460150658 E A' (1) + 214 269 4.0992408738 111.5460150662 E A'' (2) + 215 130 4.1309964043 112.4101269826 A1 A' (1) + 216 131 4.6141460048 125.5572959998 E A' (1) + 217 270 4.6141460048 125.5572960015 E A'' (2) + 218 271 4.6235684272 125.8136931474 E A'' (2) + 219 132 4.6235684272 125.8136931475 E A' (1) + 220 133 4.6257947066 125.8742732902 A1 A' (1) + 221 134 4.6594743573 126.7907431796 E A' (1) + 222 272 4.6594743574 126.7907431816 E A'' (2) + 223 273 4.6830424993 127.4320649277 A2 A'' (2) + 224 135 4.7554385306 129.4020610900 A1 A' (1) + 225 136 4.8652096497 132.3890850986 A1 A' (1) + 226 137 4.9268622255 134.0667369776 E A' (1) + 227 274 4.9268622265 134.0667370035 E A'' (2) + 228 275 4.9975204907 135.9894461227 E A'' (2) + 229 138 4.9975204907 135.9894461231 E A' (1) + 230 139 5.0247322247 136.7299150477 A1 A' (1) + 231 140 5.2368946317 142.5031476486 A1 A' (1) + 232 141 5.4746453861 148.9726745805 E A' (1) + 233 276 5.4746453862 148.9726745831 E A'' (2) + 234 277 5.5229879632 150.2881429811 A2 A'' (2) + 235 142 5.5245616331 150.3309647159 A1 A' (1) + 236 278 5.5250242718 150.3435537546 A2 A'' (2) + 237 279 5.5251079062 150.3458295633 E A'' (2) + 238 143 5.5251079062 150.3458295633 E A' (1) + 239 144 5.5259444418 150.3685928533 A1 A' (1) + 240 145 5.5261632366 150.3745465621 E A' (1) + 241 280 5.5261632366 150.3745465621 E A'' (2) + 242 281 5.8596389760 159.4488827620 E A'' (2) + 243 146 5.8596389760 159.4488827620 E A' (1) + 244 282 5.9010077382 160.5745840109 A2 A'' (2) + 245 147 5.9209933876 161.1184211787 A1 A' (1) + 246 148 5.9219114581 161.1434031462 E A' (1) + 247 283 5.9219114581 161.1434031463 E A'' (2) + 248 149 5.9361307300 161.5303292062 E A' (1) + 249 284 5.9361307300 161.5303292063 E A'' (2) + 250 150 6.0931028544 165.8017578676 E A' (1) + 251 285 6.0931028545 165.8017578691 E A'' (2) + 252 151 6.0939322868 165.8243278701 A1 A' (1) + 253 152 6.7517246718 183.7237686544 E A' (1) + 254 286 6.7517246718 183.7237686544 E A'' (2) + 255 287 6.7522373932 183.7377205152 A2 A'' (2) + 256 153 6.7598527878 183.9449459359 E A' (1) + 257 288 6.7598527878 183.9449459359 E A'' (2) + 258 154 6.7638848958 184.0546651736 A1 A' (1) + 259 155 6.7705141055 184.2350551389 E A' (1) + 260 289 6.7705141055 184.2350551389 E A'' (2) + 261 156 6.7749310694 184.3552468378 E A' (1) + 262 290 6.7749310694 184.3552468383 E A'' (2) + 263 157 6.7864569066 184.6688808135 A1 A' (1) + 264 291 6.8177650057 185.5208175022 A2 A'' (2) + 265 292 6.8324851981 185.9213743006 E A'' (2) + 266 158 6.8324851981 185.9213743007 E A' (1) + 267 159 6.8857390670 187.3704857454 E A' (1) + 268 293 6.8857390670 187.3704857454 E A'' (2) + 269 160 6.9514566821 189.1587529641 A1 A' (1) + 270 161 6.9783922078 189.8917058815 A1 A' (1) + 271 162 7.0077797866 190.6913825567 E A' (1) + 272 294 7.0077797867 190.6913825577 E A'' (2) + 273 295 7.2653957304 197.7014687713 E A'' (2) + 274 163 7.2653957304 197.7014687713 E A' (1) + 275 164 7.2732716909 197.9157845543 A1 A' (1) + 276 165 7.2858110750 198.2569985427 E A' (1) + 277 296 7.2858110750 198.2569985427 E A'' (2) + 278 297 7.2947349140 198.4998285449 A2 A'' (2) + 279 166 7.2993921139 198.6265573992 E A' (1) + 280 298 7.2993921140 198.6265574000 E A'' (2) + 281 299 7.4940416676 203.9232410325 E A'' (2) + 282 167 7.4940416676 203.9232410325 E A' (1) + 283 168 7.4940578202 203.9236805671 A1 A' (1) + 284 169 7.5130193059 204.4396488242 A1 A' (1) + 285 170 7.9359382026 215.9478570702 A1 A' (1) + 286 171 7.9747971253 217.0052621144 E A' (1) + 287 300 7.9747971257 217.0052621237 E A'' (2) + 288 172 8.1410920373 221.5303767218 A1 A' (1) + 289 301 8.9706698735 244.1043372839 A2 A'' (2) + 290 173 9.0270625287 245.6388594431 A1 A' (1) + 291 174 9.0401263846 245.9943450346 E A' (1) + 292 302 9.0401263846 245.9943450348 E A'' (2) + 293 303 9.0759595208 246.9694142425 E A'' (2) + 294 175 9.0759595208 246.9694142425 E A' (1) + 295 176 9.1460422243 248.8764615567 A1 A' (1) + 296 177 9.2195803464 250.8775355922 E A' (1) + 297 304 9.2195803465 250.8775355948 E A'' (2) + 298 178 9.6075849666 261.4356780738 E A' (1) + 299 305 9.6075849666 261.4356780738 E A'' (2) + 300 306 9.8326845336 267.5609486955 A2 A'' (2) + 301 179 9.9369440404 270.3979941071 E A' (1) + 302 307 9.9369440405 270.3979941097 E A'' (2) + 303 180 10.0588352051 273.7148213225 A1 A' (1) + 304 181 10.2003434662 277.5654568710 A1 A' (1) + 305 308 14.6107640215 397.5791015562 E A'' (2) + 306 182 14.6107640216 397.5791015582 E A' (1) + 307 183 14.6529427236 398.7268423913 A1 A' (1) + 308 184 14.8598293230 404.3565129676 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 162.93/ 92.83 seconds. +--executable xvscf finished with status 0 in 92.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150115660 AO integrals were read. + 134496720 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112673006 AO integrals were read. + 106764371 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218637496 AO integrals were read. + 210542120 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061459 1 147 6.0939323 1 + 2 -1.5045724 1 148 6.7517247 1 + 3 -1.5043652 1 149 6.7598528 1 + 4 -0.8401202 1 150 6.7638849 1 + 5 -0.8058807 1 151 6.7705141 1 + 6 -0.8013244 1 152 6.7749311 1 + 7 -0.7074998 1 153 6.7864569 1 + 8 -0.6621343 1 154 6.8324852 1 + 9 -0.6468420 1 155 6.8857391 1 + 10 -0.6409580 1 156 6.9514567 1 + 11 -0.6336669 1 157 6.9783922 1 + 12 -0.6192795 1 158 7.0077798 1 + 13 -0.6009520 1 159 7.2653957 1 + 14 -0.4912571 1 160 7.2732717 1 + 15 -0.3378121 1 161 7.2858111 1 + 16 -1.5045724 2 162 7.2993921 1 + 17 -0.8058807 2 163 7.4940417 1 + 18 -0.6621343 2 164 7.4940578 1 + 19 -0.6468420 2 165 7.5130193 1 + 20 -0.6370081 2 166 7.9359382 1 + 21 -0.6336669 2 167 7.9747971 1 + 22 -0.6192795 2 168 8.1410920 1 + 23 -0.4912571 2 169 9.0270625 1 + 24 -0.3378121 2 170 9.0401264 1 + 25 0.0219698 1 171 9.0759595 1 + 26 0.0770459 1 172 9.1460422 1 + 27 0.1022265 1 173 9.2195803 1 + 28 0.1138668 1 174 9.6075850 1 + 29 0.1246393 1 175 9.9369440 1 + 30 0.1518135 1 176 10.0588352 1 + 31 0.1957169 1 177 10.2003435 1 + 32 0.2466013 1 178 14.6107640 1 + 33 0.2811595 1 179 14.6529427 1 + 34 0.3350323 1 180 14.8598293 1 + 35 0.3535450 1 181 0.1022265 2 + 36 0.3702639 1 182 0.1138668 2 + 37 0.3713459 1 183 0.1386120 2 + 38 0.4371805 1 184 0.1518135 2 + 39 0.4434812 1 185 0.1957169 2 + 40 0.4850426 1 186 0.3350323 2 + 41 0.5190454 1 187 0.3713459 2 + 42 0.5241133 1 188 0.4434812 2 + 43 0.5626961 1 189 0.4850426 2 + 44 0.5663985 1 190 0.5190454 2 + 45 0.6429193 1 191 0.5285362 2 + 46 0.6724940 1 192 0.5626961 2 + 47 0.6962739 1 193 0.6429193 2 + 48 0.7119785 1 194 0.6962739 2 + 49 0.7306605 1 195 0.7656589 2 + 50 0.7628949 1 196 0.8162245 2 + 51 0.7656589 1 197 0.8206587 2 + 52 0.8162245 1 198 0.8577441 2 + 53 0.8577441 1 199 0.8865985 2 + 54 0.8584055 1 200 0.9013241 2 + 55 0.8865985 1 201 0.9514269 2 + 56 0.9350483 1 202 0.9710860 2 + 57 0.9514269 1 203 1.0179852 2 + 58 0.9710860 1 204 1.0963153 2 + 59 1.0179852 1 205 1.1216894 2 + 60 1.0337108 1 206 1.1615915 2 + 61 1.0963153 1 207 1.2363246 2 + 62 1.1216894 1 208 1.3734362 2 + 63 1.1287745 1 209 1.4650568 2 + 64 1.2363246 1 210 1.4684670 2 + 65 1.2380133 1 211 1.6466205 2 + 66 1.3163733 1 212 1.7751368 2 + 67 1.3734362 1 213 1.7909051 2 + 68 1.4180419 1 214 1.8456548 2 + 69 1.4650568 1 215 1.8752416 2 + 70 1.4684670 1 216 1.9244044 2 + 71 1.5000856 1 217 2.1787366 2 + 72 1.5127615 1 218 2.1824419 2 + 73 1.6466205 1 219 2.2436713 2 + 74 1.7519291 1 220 2.3021113 2 + 75 1.7909051 1 221 2.3514524 2 + 76 1.8456548 1 222 2.3912097 2 + 77 1.8752416 1 223 2.4349766 2 + 78 1.9104168 1 224 2.4641865 2 + 79 1.9244044 1 225 2.5085667 2 + 80 2.1824419 1 226 2.5691152 2 + 81 2.2400031 1 227 2.7231839 2 + 82 2.2436713 1 228 2.7579810 2 + 83 2.2674889 1 229 2.7580212 2 + 84 2.3021113 1 230 2.8543751 2 + 85 2.3337668 1 231 2.8968679 2 + 86 2.3514524 1 232 2.9240809 2 + 87 2.4225010 1 233 2.9292192 2 + 88 2.4349766 1 234 2.9767478 2 + 89 2.4641865 1 235 3.0907066 2 + 90 2.4717458 1 236 3.1060845 2 + 91 2.5085667 1 237 3.1578939 2 + 92 2.5371920 1 238 3.2023102 2 + 93 2.5691152 1 239 3.2490704 2 + 94 2.7231839 1 240 3.2839835 2 + 95 2.7397583 1 241 3.3396505 2 + 96 2.7579810 1 242 3.3701436 2 + 97 2.8143275 1 243 3.3781897 2 + 98 2.8968679 1 244 3.4441719 2 + 99 2.9292192 1 245 3.4521552 2 + 100 2.9303600 1 246 3.5466194 2 + 101 2.9500121 1 247 3.7222254 2 + 102 2.9767478 1 248 3.8440608 2 + 103 3.0816004 1 249 3.9404843 2 + 104 3.0907066 1 250 3.9472465 2 + 105 3.1578939 1 251 4.0243288 2 + 106 3.2023102 1 252 4.0992409 2 + 107 3.2219591 1 253 4.6141460 2 + 108 3.2639264 1 254 4.6235684 2 + 109 3.2839835 1 255 4.6594744 2 + 110 3.3396505 1 256 4.6830425 2 + 111 3.3701436 1 257 4.9268622 2 + 112 3.3781897 1 258 4.9975205 2 + 113 3.3875362 1 259 5.4746454 2 + 114 3.4521552 1 260 5.5229880 2 + 115 3.4786326 1 261 5.5250243 2 + 116 3.5466194 1 262 5.5251079 2 + 117 3.6357848 1 263 5.5261632 2 + 118 3.7222254 1 264 5.8596390 2 + 119 3.8190252 1 265 5.9010077 2 + 120 3.8440608 1 266 5.9219115 2 + 121 3.8480239 1 267 5.9361307 2 + 122 3.9404843 1 268 6.0931029 2 + 123 3.9472465 1 269 6.7517247 2 + 124 4.0440572 1 270 6.7522374 2 + 125 4.0992409 1 271 6.7598528 2 + 126 4.1309964 1 272 6.7705141 2 + 127 4.6141460 1 273 6.7749311 2 + 128 4.6235684 1 274 6.8177650 2 + 129 4.6257947 1 275 6.8324852 2 + 130 4.6594744 1 276 6.8857391 2 + 131 4.7554385 1 277 7.0077798 2 + 132 4.8652096 1 278 7.2653957 2 + 133 4.9268622 1 279 7.2858111 2 + 134 4.9975205 1 280 7.2947349 2 + 135 5.0247322 1 281 7.2993921 2 + 136 5.2368946 1 282 7.4940417 2 + 137 5.4746454 1 283 7.9747971 2 + 138 5.5245616 1 284 8.9706699 2 + 139 5.5251079 1 285 9.0401264 2 + 140 5.5259444 1 286 9.0759595 2 + 141 5.5261632 1 287 9.2195803 2 + 142 5.8596390 1 288 9.6075850 2 + 143 5.9209934 1 289 9.8326845 2 + 144 5.9219115 1 290 9.9369440 2 + 145 5.9361307 1 291 14.6107640 2 + 146 6.0931029 1 +------------------------------------------------------------------------ + -1.5061459053408928 -1.5045723824317192 -1.5043651919016578 -0.84012023398474978 -0.80588065898468164 -0.80132440179212217 -0.70749982346966223 -0.66213427427721594 -0.64684195377059528 -0.64095804829903413 -0.63366685842731618 -0.61927945743594470 -0.60095195422705039 -0.49125708882586666 -0.33781211581306536 -1.5045723824311699 -0.80588065898405858 -0.66213427427683280 -0.64684195377147313 -0.63700812962636766 -0.63366685842678894 -0.61927945743554880 -0.49125708882570440 -0.33781211581741999 2.1969763149231714E-002 7.7045916247679272E-002 0.10222652957088772 0.11386683516996755 0.12463933765350782 0.15181348494244401 0.19571689354544439 0.24660134853582602 0.28115948375381289 0.33503230804014139 0.35354499162717912 0.37026391837375733 0.37134588327810236 0.43718050196913316 0.44348124922686188 0.48504260272866334 0.51904536670881474 0.52411328460089468 0.56269613949480846 0.56639845464880412 0.64291928301824641 0.67249396084267821 0.69627388906309540 0.71197852032074249 0.73066045099878463 0.76289487057746341 0.76565888206387467 0.81622451745151670 0.85774407973527478 0.85840548415554696 0.88659846171662215 0.93504826744061409 0.95142692779382843 0.97108598221261122 1.0179852391881812 1.0337108142248492 1.0963153222960624 1.1216894240119957 1.1287745218626670 1.2363246010654043 1.2380133129530615 1.3163732576252645 1.3734362176729040 1.4180419436937348 1.4650567818447628 1.4684669606085581 1.5000856405858938 1.5127614950395816 1.6466205374409397 1.7519290669091387 1.7909050588390145 1.8456548121654883 1.8752416129301561 1.9104167743529203 1.9244043805450655 2.1824419395779642 2.2400030527340999 2.2436712516662483 2.2674888660300887 2.3021112727676334 2.3337668450835949 2.3514524457268671 2.4225010350142164 2.4349766387675089 2.4641865051404390 2.4717457532385496 2.5085667393139381 2.5371919533582461 2.5691152294011923 2.7231838707255438 2.7397582730329009 2.7579810022944873 2.8143274785186758 2.8968678697030499 2.9292192094485738 2.9303599785849861 2.9500120943552188 2.9767478435724986 3.0816004232775658 3.0907066122095124 3.1578939075134356 3.2023102374604719 3.2219591441645563 3.2639263937024436 3.2839834932013914 3.3396505368436205 3.3701435526660393 3.3781897214942802 3.3875362276825225 3.4521552100634216 3.4786325690464457 3.5466194102190807 3.6357848293650346 3.7222254025698054 3.8190252325277108 3.8440608118809263 3.8480238734098244 3.9404842822063433 3.9472464761978467 4.0440572166624875 4.0992408737947681 4.1309964043430885 4.6141460047854910 4.6235684271550630 4.6257947065709386 4.6594743573223569 4.7554385305512925 4.8652096496717760 4.9268622255185397 4.9975204907479691 5.0247322246646942 5.2368946317008618 5.4746453861109723 5.5245616331253267 5.5251079062484294 5.5259444418130546 5.5261632365982400 5.8596389760184007 5.9209933875937120 5.9219114580638710 5.9361307299878447 6.0931028544335435 6.0939322868134660 6.7517246717555111 6.7598527877824921 6.7638848958186761 6.7705141054640565 6.7749310693923679 6.7864569066155598 6.8324851981121384 6.8857390670315679 6.9514566820640118 6.9783922077804217 7.0077797866278404 7.2653957303514751 7.2732716909310309 7.2858110750325116 7.2993921139352018 7.4940416675938915 7.4940578201936816 7.5130193058893218 7.9359382026205250 7.9747971253238914 8.1410920373061106 9.0270625286600765 9.0401263845557249 9.0759595207697448 9.1460422242513424 9.2195803463710977 9.6075849665832536 9.9369440403807499 10.058835205065733 10.200343466221698 14.610764021583121 14.652942723642909 14.859829323032482 0.10222652957005507 0.11386683516930934 0.13861198642481803 0.15181348495948724 0.19571689355904534 0.33503230842081888 0.37134588328073409 0.44348124976574471 0.48504260278257116 0.51904536671406087 0.52853623789890891 0.56269613949765840 0.64291928513059127 0.69627388922008315 0.76565888207627719 0.81622451747213531 0.82065867248751112 0.85774407974064415 0.88659846176487811 0.90132407270821702 0.95142692781963056 0.97108598250488753 1.0179852396769307 1.0963153245976918 1.1216894245809164 1.1615915406670974 1.2363246047900991 1.3734362177639172 1.4650567819150682 1.4684669606086167 1.6466205374909362 1.7751368263435272 1.7909050588383140 1.8456548122026515 1.8752416129926486 1.9244043806216016 2.1787365754955035 2.1824419397692374 2.2436712516969832 2.3021112727739497 2.3514524457236381 2.3912096975674650 2.4349766390688026 2.4641865051402370 2.5085667393002349 2.5691152296692863 2.7231838707532723 2.7579810025823437 2.7580211583527023 2.8543751301607099 2.8968678697077670 2.9240809220312709 2.9292192096150327 2.9767478435888624 3.0907066122093223 3.1060845212946702 3.1578939075673933 3.2023102375815977 3.2490703960650062 3.2839834932477019 3.3396505369113818 3.3701435533179795 3.3781897215435781 3.4441718680533326 3.4521552100707606 3.5466194103147566 3.7222254052805388 3.8440608120933937 3.9404842822388706 3.9472464762164416 4.0243287837785244 4.0992408738101798 4.6141460048475782 4.6235684271517457 4.6594743573973014 4.6830424993260102 4.9268622264705328 4.9975204907337307 5.4746453862071585 5.5229879632312269 5.5250242718141394 5.5251079062478938 5.5261632365993281 5.8596389760167442 5.9010077382121198 5.9219114580653267 5.9361307299898805 6.0931028544871744 6.7517246717559143 6.7522373932387501 6.7598527877839345 6.7705141054643274 6.7749310694087832 6.8177650057371331 6.8324851981097865 6.8857390670319187 7.0077797866646270 7.2653957303512202 7.2858110750336600 7.2947349139529676 7.2993921139648270 7.4940416675938808 7.9747971256661900 8.9706698735449848 9.0401263845615105 9.0759595207696009 9.2195803464651913 9.6075849665839854 9.8326845336173765 9.9369440404741507 14.610764021506977 + @CHECKOUT-I, Total execution time (CPU/WALL): 2273.13/ 644.21 seconds. +--executable xvtran finished with status 0 in 644.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320359045 + PPPH 114785408 + PPHH 10286806 + PHPH 5383842 + PHHH 965235 + HHHH 22875 + + TOTAL 451803211 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.348036288236 a.u. + E2(AA) = -0.311729194950 a.u. + E2(AB) = -1.468838663387 a.u. + E2(TOT) = -2.092297053287 a.u. + Total MP2 energy = -1715.440333341523 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.07956 [ 15 15 30 30]-0.07956 [ 24 15 184 30]-0.05579 +[ 15 24 30 184]-0.05579 [ 24 14 184 28]-0.04525 [ 14 24 28 184]-0.04525 +[ 23 15 182 30]-0.04525 [ 15 23 30 182]-0.04525 [ 23 23 182 182]-0.04234 +[ 14 14 28 28]-0.04234 [ 24 23 184 182]-0.04120 [ 23 24 182 184]-0.04120 +[ 15 14 30 28]-0.04120 [ 14 15 28 30]-0.04120 [ 23 14 182 28]-0.03502 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7096156176. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 81.93/ 69.35 seconds. +--executable xintprc finished with status 0 in 69.83 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.092297053287 a.u. + The total correlation energy is -1.702215131942 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.91861378E-01. + Largest element of DIIS residual : 0.91861378E-01. + The total correlation energy is -2.038755838491 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85356910E-01. + Largest element of DIIS residual : 0.20153230E-01. + The total correlation energy is -1.899974588533 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36416823E-01. + Largest element of DIIS residual : 0.16588524E-01. + The total correlation energy is -1.902338481776 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10932253E-01. + Largest element of DIIS residual : 0.77132269E-02. + The total correlation energy is -1.920943136894 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39550986E-02. + Largest element of DIIS residual : 0.35905645E-02. + The total correlation energy is -1.922400793940 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36371084E-02. + Largest element of DIIS residual : 0.25319124E-02. + The total correlation energy is -1.923070826926 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14647529E-02. + Largest element of DIIS residual : -0.80927076E-03. + The total correlation energy is -1.924800736471 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.75773065E-03. + Largest element of DIIS residual : 0.31326387E-03. + The total correlation energy is -1.924356549513 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24454912E-03. + Largest element of DIIS residual : 0.15266675E-03. + The total correlation energy is -1.924267769649 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14354842E-03. + Largest element of DIIS residual : 0.11125828E-03. + The total correlation energy is -1.924405136506 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.67645525E-04. + Largest element of DIIS residual : 0.63176600E-04. + The total correlation energy is -1.924320116715 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.45884380E-04. + Largest element of DIIS residual : 0.29031063E-04. + The total correlation energy is -1.924363976120 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19621609E-04. + Largest element of DIIS residual : 0.16951222E-04. + The total correlation energy is -1.924373194826 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11460169E-04. + Largest element of DIIS residual : 0.79305617E-05. + The total correlation energy is -1.924364428728 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.99822431E-05. + Largest element of DIIS residual : 0.65964009E-05. + The total correlation energy is -1.924367891293 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.43057083E-05. + Largest element of DIIS residual : -0.18269661E-05. + The total correlation energy is -1.924371375192 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.26440733E-05. + Largest element of DIIS residual : -0.13844902E-05. + The total correlation energy is -1.924368424411 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.14289411E-05. + Largest element of DIIS residual : 0.11852424E-05. + The total correlation energy is -1.924370387020 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.89992305E-06. + Largest element of DIIS residual : -0.97769863E-06. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.924369982875 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 182 ] 0.10479 [ 14 28 ] 0.10479 [ 13 33 ] 0.08155 +[ 13 25 ]-0.06880 [ 14 27 ]-0.06723 [ 23 181 ]-0.06723 +[ 13 38 ] 0.06005 [ 18 182 ]-0.05800 [ 8 28 ]-0.05800 +[ 13 32 ] 0.04778 [ 20 183 ] 0.04549 [ 13 29 ] 0.04528 +[ 10 33 ] 0.04358 [ 13 35 ]-0.03956 [ 10 32 ] 0.03734 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2972017055. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 184 184]-0.05816 [ 15 15 30 30]-0.05816 [ 23 23 182 182]-0.03997 +[ 14 14 28 28]-0.03997 [ 24 14 184 28]-0.02951 [ 14 24 28 184]-0.02951 +[ 23 15 182 30]-0.02951 [ 15 23 30 182]-0.02951 [ 24 15 184 30]-0.02869 +[ 15 24 30 184]-0.02869 [ 23 14 182 28]-0.02712 [ 14 23 28 182]-0.02712 +[ 20 20 183 183]-0.02669 [ 18 18 185 185]-0.02540 [ 8 8 31 31]-0.02540 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6889682681. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.092297053287 -1715.440333341523 DIIS + 1 -1.702215131942 -1715.050251420178 DIIS + 2 -2.038755838491 -1715.386792126727 DIIS + 3 -1.899974588533 -1715.248010876768 DIIS + 4 -1.902338481776 -1715.250374770012 DIIS + 5 -1.920943136894 -1715.268979425130 DIIS + 6 -1.922400793940 -1715.270437082176 DIIS + 7 -1.923070826926 -1715.271107115162 DIIS + 8 -1.924800736471 -1715.272837024706 DIIS + 9 -1.924356549513 -1715.272392837748 DIIS + 10 -1.924267769649 -1715.272304057885 DIIS + 11 -1.924405136506 -1715.272441424742 DIIS + 12 -1.924320116715 -1715.272356404950 DIIS + 13 -1.924363976120 -1715.272400264356 DIIS + 14 -1.924373194826 -1715.272409483061 DIIS + 15 -1.924364428728 -1715.272400716963 DIIS + 16 -1.924367891293 -1715.272404179529 DIIS + 17 -1.924371375192 -1715.272407663428 DIIS + 18 -1.924368424411 -1715.272404712646 DIIS + 19 -1.924369982875 -1715.272406271111 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272406271111 + E(CCSD + T(CCSD)) = -1715.435448582330 + E(CCSD(T)) = -1715.403218151204 + @CHECKOUT-I, Total execution time (CPU/WALL): 306892.98/ 11212.47 seconds. +--executable xvcc finished with status 0 in 11212.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.59393400E-01. + Largest element of DIIS residual : -0.59393400E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59032023E-01. + Largest element of DIIS residual : 0.65459911E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66919464E-02. + Largest element of DIIS residual : 0.27434475E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15287189E-02. + Largest element of DIIS residual : -0.16915038E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.68972470E-03. + Largest element of DIIS residual : 0.54915335E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51544328E-03. + Largest element of DIIS residual : -0.42467934E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16878331E-03. + Largest element of DIIS residual : 0.12060600E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10790462E-03. + Largest element of DIIS residual : -0.74401018E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.36136929E-04. + Largest element of DIIS residual : -0.39899118E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25183836E-04. + Largest element of DIIS residual : -0.21579257E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16928931E-04. + Largest element of DIIS residual : -0.11570226E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.68300843E-05. + Largest element of DIIS residual : -0.35784807E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.42991373E-05. + Largest element of DIIS residual : -0.35623548E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.20738233E-05. + Largest element of DIIS residual : 0.20224064E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14074175E-05. + Largest element of DIIS residual : -0.13722370E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.98190765E-06. + Largest element of DIIS residual : 0.68932697E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 8440.08/ 540.20 seconds. +--executable xlambda finished with status 0 in 540.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.348036288235562 0.0000000000D+00 + + + calling reload -8993055789821 -8993055790129 -8993055670187 -8993055575323 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000001009 + E(SCF)= -1713.348036288235562 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3426734812 -7111.4956868777 A1 A' (1) + 2 2 -31.9198604167 -868.5835598729 A1 A' (1) + 3 3 -27.4047850009 -745.7221116539 A1 A' (1) + 4 4 -27.3950320599 -745.4567206363 E A' (1) + 5 185 -27.3950320599 -745.4567206363 E A'' (2) + 6 5 -20.6602591906 -562.1942339783 A1 A' (1) + 7 6 -20.6584707854 -562.1455690005 A' (1) + 8 7 -20.6584706641 -562.1455656975 A' (1) + 9 186 -20.6584706641 -562.1455656975 A'' (2) + 10 8 -11.3846917885 -309.7932131478 A1 A' (1) + 11 9 -11.3846587938 -309.7923153152 A' (1) + 12 10 -11.3846575805 -309.7922823017 A' (1) + 13 187 -11.3846575805 -309.7922823016 A'' (2) + 14 11 -4.1214265105 -112.1497169310 A1 A' (1) + 15 12 -2.7099303741 -73.7409543961 A1 A' (1) + 16 13 -2.6992405526 -73.4500695652 E A' (1) + 17 188 -2.6992405526 -73.4500695652 E A'' (2) + 18 14 -1.5061459053 -40.9843136866 A1 A' (1) + 19 15 -1.5045723824 -40.9414959514 E A' (1) + 20 189 -1.5045723824 -40.9414959514 E A'' (2) + 21 16 -1.5043651919 -40.9358580105 A1 A' (1) + 22 17 -0.8401202340 -22.8608337891 A1 A' (1) + 23 18 -0.8058806590 -21.9291275863 E A' (1) + 24 190 -0.8058806590 -21.9291275863 E A'' (2) + 25 19 -0.8013244018 -21.8051455249 A1 A' (1) + 26 20 -0.7074998235 -19.2520489519 A1 A' (1) + 27 21 -0.6621342743 -18.0175895996 E A' (1) + 28 191 -0.6621342743 -18.0175895996 E A'' (2) + 29 192 -0.6468419538 -17.6014644033 E A'' (2) + 30 22 -0.6468419538 -17.6014644033 E A' (1) + 31 23 -0.6409580483 -17.4413551956 A1 A' (1) + 32 193 -0.6370081296 -17.3338724442 A2 A'' (2) + 33 24 -0.6336668584 -17.2429518325 E A' (1) + 34 194 -0.6336668584 -17.2429518325 E A'' (2) + 35 25 -0.6192794574 -16.8514507480 E A' (1) + 36 195 -0.6192794574 -16.8514507480 E A'' (2) + 37 26 -0.6009519542 -16.3527340315 A1 A' (1) + 38 27 -0.4912570888 -13.3677849920 E A' (1) + 39 196 -0.4912570888 -13.3677849920 E A'' (2) + 40 197 -0.3378121158 -9.1923350007 E A'' (2) + 41 28 -0.3378121158 -9.1923350006 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0219697631 0.5978276483 A1 A' (1) + 43 30 0.0770459162 2.0965259664 A1 A' (1) + 44 198 0.1022265296 2.7817252898 E A'' (2) + 45 31 0.1022265296 2.7817252898 E A' (1) + 46 199 0.1138668352 3.0984741083 E A'' (2) + 47 32 0.1138668352 3.0984741084 E A' (1) + 48 33 0.1246393377 3.3916088036 A1 A' (1) + 49 200 0.1386119864 3.7718239064 A2 A'' (2) + 50 34 0.1518134849 4.1310549441 E A' (1) + 51 201 0.1518134850 4.1310549445 E A'' (2) + 52 35 0.1957168935 5.3257274281 E A' (1) + 53 202 0.1957168936 5.3257274285 E A'' (2) + 54 36 0.2466013485 6.7103638420 A1 A' (1) + 55 37 0.2811594838 7.6507385090 A1 A' (1) + 56 38 0.3350323080 9.1166925855 E A' (1) + 57 203 0.3350323084 9.1166925958 E A'' (2) + 58 39 0.3535449916 9.6204483163 A1 A' (1) + 59 40 0.3702639184 10.0753934421 A1 A' (1) + 60 41 0.3713458833 10.1048352039 E A' (1) + 61 204 0.3713458833 10.1048352040 E A'' (2) + 62 42 0.4371805020 11.8962862541 A1 A' (1) + 63 43 0.4434812492 12.0677383034 E A' (1) + 64 205 0.4434812498 12.0677383181 E A'' (2) + 65 44 0.4850426027 13.1986802282 E A' (1) + 66 206 0.4850426028 13.1986802297 E A'' (2) + 67 45 0.5190453667 14.1239424755 E A' (1) + 68 207 0.5190453667 14.1239424756 E A'' (2) + 69 46 0.5241132846 14.2618475323 A1 A' (1) + 70 208 0.5285362379 14.3822022103 A2 A'' (2) + 71 47 0.5626961395 15.3117403895 E A' (1) + 72 209 0.5626961395 15.3117403896 E A'' (2) + 73 48 0.5663984546 15.4124855066 A1 A' (1) + 74 49 0.6429192830 17.4947231055 E A' (1) + 75 210 0.6429192851 17.4947231629 E A'' (2) + 76 50 0.6724939608 18.2994910027 A1 A' (1) + 77 51 0.6962738891 18.9465757467 E A' (1) + 78 211 0.6962738892 18.9465757510 E A'' (2) + 79 52 0.7119785203 19.3739204890 A1 A' (1) + 80 53 0.7306604510 19.8822816673 A1 A' (1) + 81 54 0.7628948706 20.7594248172 A1 A' (1) + 82 55 0.7656588821 20.8346373935 E A' (1) + 83 212 0.7656588821 20.8346373938 E A'' (2) + 84 56 0.8162245175 22.2105982849 E A' (1) + 85 213 0.8162245175 22.2105982854 E A'' (2) + 86 214 0.8206586725 22.3312577776 A2 A'' (2) + 87 57 0.8577440797 23.3404030128 E A' (1) + 88 215 0.8577440797 23.3404030129 E A'' (2) + 89 58 0.8584054842 23.3584007420 A1 A' (1) + 90 59 0.8865984617 24.1255706636 E A' (1) + 91 216 0.8865984618 24.1255706649 E A'' (2) + 92 217 0.9013240727 24.5262749101 A2 A'' (2) + 93 60 0.9350482674 25.4439569028 A1 A' (1) + 94 61 0.9514269278 25.8896429093 E A' (1) + 95 218 0.9514269278 25.8896429100 E A'' (2) + 96 62 0.9710859822 26.4245929764 E A' (1) + 97 219 0.9710859825 26.4245929843 E A'' (2) + 98 63 1.0179852392 27.7007866391 E A' (1) + 99 220 1.0179852397 27.7007866524 E A'' (2) + 100 64 1.0337108142 28.1287012906 A1 A' (1) + 101 65 1.0963153223 29.8322565623 E A' (1) + 102 221 1.0963153246 29.8322566249 E A'' (2) + 103 66 1.1216894240 30.5227209725 E A' (1) + 104 222 1.1216894246 30.5227209880 E A'' (2) + 105 67 1.1287745219 30.7155162866 A1 A' (1) + 106 223 1.1615915407 31.6085127673 A2 A'' (2) + 107 68 1.2363246011 33.6421027264 E A' (1) + 108 224 1.2363246048 33.6421028278 E A'' (2) + 109 69 1.2380133130 33.6880549131 A1 A' (1) + 110 70 1.3163732576 35.8203374107 A1 A' (1) + 111 71 1.3734362177 37.3730994945 E A' (1) + 112 225 1.3734362178 37.3730994970 E A'' (2) + 113 72 1.4180419437 38.5868830071 A1 A' (1) + 114 73 1.4650567818 39.8662217935 E A' (1) + 115 226 1.4650567819 39.8662217955 E A'' (2) + 116 74 1.4684669606 39.9590174754 E A' (1) + 117 227 1.4684669606 39.9590174754 E A'' (2) + 118 75 1.5000856406 40.8194054988 A1 A' (1) + 119 76 1.5127614950 41.1643330343 A1 A' (1) + 120 77 1.6466205374 44.8068227586 E A' (1) + 121 228 1.6466205375 44.8068227600 E A'' (2) + 122 78 1.7519290669 47.6724135293 A1 A' (1) + 123 229 1.7751368263 48.3039287691 A2 A'' (2) + 124 230 1.7909050588 48.7330041890 E A'' (2) + 125 79 1.7909050588 48.7330041891 E A' (1) + 126 80 1.8456548122 50.2228207179 E A' (1) + 127 231 1.8456548122 50.2228207189 E A'' (2) + 128 81 1.8752416129 51.0279184971 E A' (1) + 129 232 1.8752416130 51.0279184988 E A'' (2) + 130 82 1.9104167744 51.9850833007 A1 A' (1) + 131 83 1.9244043805 52.3657054157 E A' (1) + 132 233 1.9244043806 52.3657054177 E A'' (2) + 133 234 2.1787365755 59.2864362834 A2 A'' (2) + 134 84 2.1824419396 59.3872643661 E A' (1) + 135 235 2.1824419398 59.3872643713 E A'' (2) + 136 85 2.2400030527 60.9535818851 A1 A' (1) + 137 86 2.2436712517 61.0533986526 E A' (1) + 138 236 2.2436712517 61.0533986535 E A'' (2) + 139 87 2.2674888660 61.7015088888 A1 A' (1) + 140 88 2.3021112728 62.6436324727 E A' (1) + 141 237 2.3021112728 62.6436324729 E A'' (2) + 142 89 2.3337668451 63.5050243878 A1 A' (1) + 143 238 2.3514524457 63.9862740475 E A'' (2) + 144 90 2.3514524457 63.9862740475 E A' (1) + 145 239 2.3912096976 65.0681238703 A2 A'' (2) + 146 91 2.4225010350 65.9196044507 A1 A' (1) + 147 92 2.4349766388 66.2590828875 E A' (1) + 148 240 2.4349766391 66.2590828957 E A'' (2) + 149 241 2.4641865051 67.0539237605 E A'' (2) + 150 93 2.4641865051 67.0539237605 E A' (1) + 151 94 2.4717457532 67.2596213587 A1 A' (1) + 152 242 2.5085667393 68.2615713276 E A'' (2) + 153 95 2.5085667393 68.2615713280 E A' (1) + 154 96 2.5371919534 69.0405030022 A1 A' (1) + 155 97 2.5691152294 69.9091795060 E A' (1) + 156 243 2.5691152297 69.9091795133 E A'' (2) + 157 98 2.7231838707 74.1016003750 E A' (1) + 158 244 2.7231838708 74.1016003758 E A'' (2) + 159 99 2.7397582730 74.5526127908 A1 A' (1) + 160 100 2.7579810023 75.0484784634 E A' (1) + 161 245 2.7579810026 75.0484784712 E A'' (2) + 162 246 2.7580211584 75.0495711652 A2 A'' (2) + 163 101 2.8143274785 76.5817440311 A1 A' (1) + 164 247 2.8543751302 77.6714960342 A2 A'' (2) + 165 102 2.8968678697 78.8277822616 E A' (1) + 166 248 2.8968678697 78.8277822618 E A'' (2) + 167 249 2.9240809220 79.5682870620 A2 A'' (2) + 168 103 2.9292192094 79.7081069710 E A' (1) + 169 250 2.9292192096 79.7081069755 E A'' (2) + 170 104 2.9303599786 79.7391488773 A1 A' (1) + 171 105 2.9500120944 80.2739101341 A1 A' (1) + 172 106 2.9767478436 81.0014268566 E A' (1) + 173 251 2.9767478436 81.0014268570 E A'' (2) + 174 107 3.0816004233 83.8546106034 A1 A' (1) + 175 252 3.0907066122 84.1024026017 E A'' (2) + 176 108 3.0907066122 84.1024026017 E A' (1) + 177 253 3.1060845213 84.5208567818 A2 A'' (2) + 178 109 3.1578939075 85.9306618539 E A' (1) + 179 254 3.1578939076 85.9306618553 E A'' (2) + 180 110 3.2023102375 87.1392916373 E A' (1) + 181 255 3.2023102376 87.1392916406 E A'' (2) + 182 111 3.2219591442 87.6739655710 A1 A' (1) + 183 256 3.2490703961 88.4117002409 A2 A'' (2) + 184 112 3.2639263937 88.8159524884 A1 A' (1) + 185 113 3.2839834932 89.3617339128 E A' (1) + 186 257 3.2839834932 89.3617339140 E A'' (2) + 187 114 3.3396505368 90.8765111801 E A' (1) + 188 258 3.3396505369 90.8765111819 E A'' (2) + 189 115 3.3701435527 91.7062683246 E A' (1) + 190 259 3.3701435533 91.7062683424 E A'' (2) + 191 116 3.3781897215 91.9252157095 E A' (1) + 192 260 3.3781897215 91.9252157109 E A'' (2) + 193 117 3.3875362277 92.1795470729 A1 A' (1) + 194 261 3.4441718681 93.7206811971 A2 A'' (2) + 195 118 3.4521552101 93.9379189773 E A' (1) + 196 262 3.4521552101 93.9379189775 E A'' (2) + 197 119 3.4786325690 94.6584045440 A1 A' (1) + 198 120 3.5466194102 96.5084205454 E A' (1) + 199 263 3.5466194103 96.5084205480 E A'' (2) + 200 121 3.6357848294 98.9347349518 A1 A' (1) + 201 122 3.7222254026 101.2869025305 E A' (1) + 202 264 3.7222254053 101.2869026043 E A'' (2) + 203 123 3.8190252325 103.9209598166 A1 A' (1) + 204 124 3.8440608119 104.6022125650 E A' (1) + 205 265 3.8440608121 104.6022125708 E A'' (2) + 206 125 3.8480238734 104.7100529517 A1 A' (1) + 207 126 3.9404842822 107.2260285848 E A' (1) + 208 266 3.9404842822 107.2260285857 E A'' (2) + 209 127 3.9472464762 107.4100372381 E A' (1) + 210 267 3.9472464762 107.4100372386 E A'' (2) + 211 268 4.0243287838 109.5075534631 A2 A'' (2) + 212 128 4.0440572167 110.0443914141 A1 A' (1) + 213 129 4.0992408738 111.5460150658 E A' (1) + 214 269 4.0992408738 111.5460150662 E A'' (2) + 215 130 4.1309964043 112.4101269826 A1 A' (1) + 216 131 4.6141460048 125.5572959998 E A' (1) + 217 270 4.6141460048 125.5572960015 E A'' (2) + 218 271 4.6235684272 125.8136931474 E A'' (2) + 219 132 4.6235684272 125.8136931475 E A' (1) + 220 133 4.6257947066 125.8742732902 A1 A' (1) + 221 134 4.6594743573 126.7907431796 E A' (1) + 222 272 4.6594743574 126.7907431816 E A'' (2) + 223 273 4.6830424993 127.4320649277 A2 A'' (2) + 224 135 4.7554385306 129.4020610900 A1 A' (1) + 225 136 4.8652096497 132.3890850986 A1 A' (1) + 226 137 4.9268622255 134.0667369776 E A' (1) + 227 274 4.9268622265 134.0667370035 E A'' (2) + 228 275 4.9975204907 135.9894461227 E A'' (2) + 229 138 4.9975204907 135.9894461231 E A' (1) + 230 139 5.0247322247 136.7299150477 A1 A' (1) + 231 140 5.2368946317 142.5031476486 A1 A' (1) + 232 141 5.4746453861 148.9726745805 E A' (1) + 233 276 5.4746453862 148.9726745831 E A'' (2) + 234 277 5.5229879632 150.2881429811 A2 A'' (2) + 235 142 5.5245616331 150.3309647159 A1 A' (1) + 236 278 5.5250242718 150.3435537546 A2 A'' (2) + 237 279 5.5251079062 150.3458295633 E A'' (2) + 238 143 5.5251079062 150.3458295633 E A' (1) + 239 144 5.5259444418 150.3685928533 A1 A' (1) + 240 145 5.5261632366 150.3745465621 E A' (1) + 241 280 5.5261632366 150.3745465621 E A'' (2) + 242 281 5.8596389760 159.4488827620 E A'' (2) + 243 146 5.8596389760 159.4488827620 E A' (1) + 244 282 5.9010077382 160.5745840109 A2 A'' (2) + 245 147 5.9209933876 161.1184211787 A1 A' (1) + 246 148 5.9219114581 161.1434031462 E A' (1) + 247 283 5.9219114581 161.1434031463 E A'' (2) + 248 149 5.9361307300 161.5303292062 E A' (1) + 249 284 5.9361307300 161.5303292063 E A'' (2) + 250 150 6.0931028544 165.8017578676 E A' (1) + 251 285 6.0931028545 165.8017578691 E A'' (2) + 252 151 6.0939322868 165.8243278701 A1 A' (1) + 253 152 6.7517246718 183.7237686544 E A' (1) + 254 286 6.7517246718 183.7237686544 E A'' (2) + 255 287 6.7522373932 183.7377205152 A2 A'' (2) + 256 153 6.7598527878 183.9449459359 E A' (1) + 257 288 6.7598527878 183.9449459359 E A'' (2) + 258 154 6.7638848958 184.0546651736 A1 A' (1) + 259 155 6.7705141055 184.2350551389 E A' (1) + 260 289 6.7705141055 184.2350551389 E A'' (2) + 261 156 6.7749310694 184.3552468378 E A' (1) + 262 290 6.7749310694 184.3552468383 E A'' (2) + 263 157 6.7864569066 184.6688808135 A1 A' (1) + 264 291 6.8177650057 185.5208175022 A2 A'' (2) + 265 292 6.8324851981 185.9213743006 E A'' (2) + 266 158 6.8324851981 185.9213743007 E A' (1) + 267 159 6.8857390670 187.3704857454 E A' (1) + 268 293 6.8857390670 187.3704857454 E A'' (2) + 269 160 6.9514566821 189.1587529641 A1 A' (1) + 270 161 6.9783922078 189.8917058815 A1 A' (1) + 271 162 7.0077797866 190.6913825567 E A' (1) + 272 294 7.0077797867 190.6913825577 E A'' (2) + 273 295 7.2653957304 197.7014687713 E A'' (2) + 274 163 7.2653957304 197.7014687713 E A' (1) + 275 164 7.2732716909 197.9157845543 A1 A' (1) + 276 165 7.2858110750 198.2569985427 E A' (1) + 277 296 7.2858110750 198.2569985427 E A'' (2) + 278 297 7.2947349140 198.4998285449 A2 A'' (2) + 279 166 7.2993921139 198.6265573992 E A' (1) + 280 298 7.2993921140 198.6265574000 E A'' (2) + 281 299 7.4940416676 203.9232410325 E A'' (2) + 282 167 7.4940416676 203.9232410325 E A' (1) + 283 168 7.4940578202 203.9236805671 A1 A' (1) + 284 169 7.5130193059 204.4396488242 A1 A' (1) + 285 170 7.9359382026 215.9478570702 A1 A' (1) + 286 171 7.9747971253 217.0052621144 E A' (1) + 287 300 7.9747971257 217.0052621237 E A'' (2) + 288 172 8.1410920373 221.5303767218 A1 A' (1) + 289 301 8.9706698735 244.1043372839 A2 A'' (2) + 290 173 9.0270625287 245.6388594431 A1 A' (1) + 291 174 9.0401263846 245.9943450346 E A' (1) + 292 302 9.0401263846 245.9943450348 E A'' (2) + 293 303 9.0759595208 246.9694142425 E A'' (2) + 294 175 9.0759595208 246.9694142425 E A' (1) + 295 176 9.1460422243 248.8764615567 A1 A' (1) + 296 177 9.2195803464 250.8775355922 E A' (1) + 297 304 9.2195803465 250.8775355948 E A'' (2) + 298 178 9.6075849666 261.4356780738 E A' (1) + 299 305 9.6075849666 261.4356780738 E A'' (2) + 300 306 9.8326845336 267.5609486955 A2 A'' (2) + 301 179 9.9369440404 270.3979941071 E A' (1) + 302 307 9.9369440405 270.3979941097 E A'' (2) + 303 180 10.0588352051 273.7148213225 A1 A' (1) + 304 181 10.2003434662 277.5654568710 A1 A' (1) + 305 308 14.6107640215 397.5791015562 E A'' (2) + 306 182 14.6107640216 397.5791015582 E A' (1) + 307 183 14.6529427236 398.7268423913 A1 A' (1) + 308 184 14.8598293230 404.3565129676 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 22.30/ 7.85 seconds. +--executable xvscf finished with status 0 in 7.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150115660 AO integrals were read. + 174870451 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112673006 AO integrals were read. + 131897578 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218637496 AO integrals were read. + 260275063 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3426735 1 155 5.5245616 1 + 2 -31.9198604 1 156 5.5251079 1 + 3 -27.4047850 1 157 5.5259444 1 + 4 -27.3950321 1 158 5.5261632 1 + 5 -20.6602592 1 159 5.8596390 1 + 6 -20.6584708 1 160 5.9209934 1 + 7 -20.6584707 1 161 5.9219115 1 + 8 -11.3846918 1 162 5.9361307 1 + 9 -11.3846588 1 163 6.0931029 1 + 10 -11.3846576 1 164 6.0939323 1 + 11 -4.1214265 1 165 6.7517247 1 + 12 -2.7099304 1 166 6.7598528 1 + 13 -2.6992406 1 167 6.7638849 1 + 14 -1.5061459 1 168 6.7705141 1 + 15 -1.5045724 1 169 6.7749311 1 + 16 -1.5043652 1 170 6.7864569 1 + 17 -0.8401202 1 171 6.8324852 1 + 18 -0.8058807 1 172 6.8857391 1 + 19 -0.8013244 1 173 6.9514567 1 + 20 -0.7074998 1 174 6.9783922 1 + 21 -0.6621343 1 175 7.0077798 1 + 22 -0.6468420 1 176 7.2653957 1 + 23 -0.6409580 1 177 7.2732717 1 + 24 -0.6336669 1 178 7.2858111 1 + 25 -0.6192795 1 179 7.2993921 1 + 26 -0.6009520 1 180 7.4940417 1 + 27 -0.4912571 1 181 7.4940578 1 + 28 -0.3378121 1 182 7.5130193 1 + 29 -27.3950321 2 183 7.9359382 1 + 30 -20.6584707 2 184 7.9747971 1 + 31 -11.3846576 2 185 8.1410920 1 + 32 -2.6992406 2 186 9.0270625 1 + 33 -1.5045724 2 187 9.0401264 1 + 34 -0.8058807 2 188 9.0759595 1 + 35 -0.6621343 2 189 9.1460422 1 + 36 -0.6468420 2 190 9.2195803 1 + 37 -0.6370081 2 191 9.6075850 1 + 38 -0.6336669 2 192 9.9369440 1 + 39 -0.6192795 2 193 10.0588352 1 + 40 -0.4912571 2 194 10.2003435 1 + 41 -0.3378121 2 195 14.6107640 1 + 42 0.0219698 1 196 14.6529427 1 + 43 0.0770459 1 197 14.8598293 1 + 44 0.1022265 1 198 0.1022265 2 + 45 0.1138668 1 199 0.1138668 2 + 46 0.1246393 1 200 0.1386120 2 + 47 0.1518135 1 201 0.1518135 2 + 48 0.1957169 1 202 0.1957169 2 + 49 0.2466013 1 203 0.3350323 2 + 50 0.2811595 1 204 0.3713459 2 + 51 0.3350323 1 205 0.4434812 2 + 52 0.3535450 1 206 0.4850426 2 + 53 0.3702639 1 207 0.5190454 2 + 54 0.3713459 1 208 0.5285362 2 + 55 0.4371805 1 209 0.5626961 2 + 56 0.4434812 1 210 0.6429193 2 + 57 0.4850426 1 211 0.6962739 2 + 58 0.5190454 1 212 0.7656589 2 + 59 0.5241133 1 213 0.8162245 2 + 60 0.5626961 1 214 0.8206587 2 + 61 0.5663985 1 215 0.8577441 2 + 62 0.6429193 1 216 0.8865985 2 + 63 0.6724940 1 217 0.9013241 2 + 64 0.6962739 1 218 0.9514269 2 + 65 0.7119785 1 219 0.9710860 2 + 66 0.7306605 1 220 1.0179852 2 + 67 0.7628949 1 221 1.0963153 2 + 68 0.7656589 1 222 1.1216894 2 + 69 0.8162245 1 223 1.1615915 2 + 70 0.8577441 1 224 1.2363246 2 + 71 0.8584055 1 225 1.3734362 2 + 72 0.8865985 1 226 1.4650568 2 + 73 0.9350483 1 227 1.4684670 2 + 74 0.9514269 1 228 1.6466205 2 + 75 0.9710860 1 229 1.7751368 2 + 76 1.0179852 1 230 1.7909051 2 + 77 1.0337108 1 231 1.8456548 2 + 78 1.0963153 1 232 1.8752416 2 + 79 1.1216894 1 233 1.9244044 2 + 80 1.1287745 1 234 2.1787366 2 + 81 1.2363246 1 235 2.1824419 2 + 82 1.2380133 1 236 2.2436713 2 + 83 1.3163733 1 237 2.3021113 2 + 84 1.3734362 1 238 2.3514524 2 + 85 1.4180419 1 239 2.3912097 2 + 86 1.4650568 1 240 2.4349766 2 + 87 1.4684670 1 241 2.4641865 2 + 88 1.5000856 1 242 2.5085667 2 + 89 1.5127615 1 243 2.5691152 2 + 90 1.6466205 1 244 2.7231839 2 + 91 1.7519291 1 245 2.7579810 2 + 92 1.7909051 1 246 2.7580212 2 + 93 1.8456548 1 247 2.8543751 2 + 94 1.8752416 1 248 2.8968679 2 + 95 1.9104168 1 249 2.9240809 2 + 96 1.9244044 1 250 2.9292192 2 + 97 2.1824419 1 251 2.9767478 2 + 98 2.2400031 1 252 3.0907066 2 + 99 2.2436713 1 253 3.1060845 2 + 100 2.2674889 1 254 3.1578939 2 + 101 2.3021113 1 255 3.2023102 2 + 102 2.3337668 1 256 3.2490704 2 + 103 2.3514524 1 257 3.2839835 2 + 104 2.4225010 1 258 3.3396505 2 + 105 2.4349766 1 259 3.3701436 2 + 106 2.4641865 1 260 3.3781897 2 + 107 2.4717458 1 261 3.4441719 2 + 108 2.5085667 1 262 3.4521552 2 + 109 2.5371920 1 263 3.5466194 2 + 110 2.5691152 1 264 3.7222254 2 + 111 2.7231839 1 265 3.8440608 2 + 112 2.7397583 1 266 3.9404843 2 + 113 2.7579810 1 267 3.9472465 2 + 114 2.8143275 1 268 4.0243288 2 + 115 2.8968679 1 269 4.0992409 2 + 116 2.9292192 1 270 4.6141460 2 + 117 2.9303600 1 271 4.6235684 2 + 118 2.9500121 1 272 4.6594744 2 + 119 2.9767478 1 273 4.6830425 2 + 120 3.0816004 1 274 4.9268622 2 + 121 3.0907066 1 275 4.9975205 2 + 122 3.1578939 1 276 5.4746454 2 + 123 3.2023102 1 277 5.5229880 2 + 124 3.2219591 1 278 5.5250243 2 + 125 3.2639264 1 279 5.5251079 2 + 126 3.2839835 1 280 5.5261632 2 + 127 3.3396505 1 281 5.8596390 2 + 128 3.3701436 1 282 5.9010077 2 + 129 3.3781897 1 283 5.9219115 2 + 130 3.3875362 1 284 5.9361307 2 + 131 3.4521552 1 285 6.0931029 2 + 132 3.4786326 1 286 6.7517247 2 + 133 3.5466194 1 287 6.7522374 2 + 134 3.6357848 1 288 6.7598528 2 + 135 3.7222254 1 289 6.7705141 2 + 136 3.8190252 1 290 6.7749311 2 + 137 3.8440608 1 291 6.8177650 2 + 138 3.8480239 1 292 6.8324852 2 + 139 3.9404843 1 293 6.8857391 2 + 140 3.9472465 1 294 7.0077798 2 + 141 4.0440572 1 295 7.2653957 2 + 142 4.0992409 1 296 7.2858111 2 + 143 4.1309964 1 297 7.2947349 2 + 144 4.6141460 1 298 7.2993921 2 + 145 4.6235684 1 299 7.4940417 2 + 146 4.6257947 1 300 7.9747971 2 + 147 4.6594744 1 301 8.9706699 2 + 148 4.7554385 1 302 9.0401264 2 + 149 4.8652096 1 303 9.0759595 2 + 150 4.9268622 1 304 9.2195803 2 + 151 4.9975205 1 305 9.6075850 2 + 152 5.0247322 1 306 9.8326845 2 + 153 5.2368946 1 307 9.9369440 2 + 154 5.4746454 1 308 14.6107640 2 +------------------------------------------------------------------------ + -261.34267348118982 -31.919860416686650 -27.404785000894485 -27.395032059866232 -20.660259190581471 -20.658470785447225 -20.658470664064502 -11.384691788504561 -11.384658793758941 -11.384657580535812 -4.1214265104580114 -2.7099303740702356 -2.6992405525849836 -1.5061459053408928 -1.5045723824317192 -1.5043651919016578 -0.84012023398474978 -0.80588065898468164 -0.80132440179212217 -0.70749982346966223 -0.66213427427721594 -0.64684195377059528 -0.64095804829903413 -0.63366685842731618 -0.61927945743594470 -0.60095195422705039 -0.49125708882586666 -0.33781211581306536 -27.395032059864366 -20.658470664063383 -11.384657580534469 -2.6992405525834910 -1.5045723824311699 -0.80588065898405858 -0.66213427427683280 -0.64684195377147313 -0.63700812962636766 -0.63366685842678894 -0.61927945743554880 -0.49125708882570440 -0.33781211581741999 2.1969763149231714E-002 7.7045916247679272E-002 0.10222652957088772 0.11386683516996755 0.12463933765350782 0.15181348494244401 0.19571689354544439 0.24660134853582602 0.28115948375381289 0.33503230804014139 0.35354499162717912 0.37026391837375733 0.37134588327810236 0.43718050196913316 0.44348124922686188 0.48504260272866334 0.51904536670881474 0.52411328460089468 0.56269613949480846 0.56639845464880412 0.64291928301824641 0.67249396084267821 0.69627388906309540 0.71197852032074249 0.73066045099878463 0.76289487057746341 0.76565888206387467 0.81622451745151670 0.85774407973527478 0.85840548415554696 0.88659846171662215 0.93504826744061409 0.95142692779382843 0.97108598221261122 1.0179852391881812 1.0337108142248492 1.0963153222960624 1.1216894240119957 1.1287745218626670 1.2363246010654043 1.2380133129530615 1.3163732576252645 1.3734362176729040 1.4180419436937348 1.4650567818447628 1.4684669606085581 1.5000856405858938 1.5127614950395816 1.6466205374409397 1.7519290669091387 1.7909050588390145 1.8456548121654883 1.8752416129301561 1.9104167743529203 1.9244043805450655 2.1824419395779642 2.2400030527340999 2.2436712516662483 2.2674888660300887 2.3021112727676334 2.3337668450835949 2.3514524457268671 2.4225010350142164 2.4349766387675089 2.4641865051404390 2.4717457532385496 2.5085667393139381 2.5371919533582461 2.5691152294011923 2.7231838707255438 2.7397582730329009 2.7579810022944873 2.8143274785186758 2.8968678697030499 2.9292192094485738 2.9303599785849861 2.9500120943552188 2.9767478435724986 3.0816004232775658 3.0907066122095124 3.1578939075134356 3.2023102374604719 3.2219591441645563 3.2639263937024436 3.2839834932013914 3.3396505368436205 3.3701435526660393 3.3781897214942802 3.3875362276825225 3.4521552100634216 3.4786325690464457 3.5466194102190807 3.6357848293650346 3.7222254025698054 3.8190252325277108 3.8440608118809263 3.8480238734098244 3.9404842822063433 3.9472464761978467 4.0440572166624875 4.0992408737947681 4.1309964043430885 4.6141460047854910 4.6235684271550630 4.6257947065709386 4.6594743573223569 4.7554385305512925 4.8652096496717760 4.9268622255185397 4.9975204907479691 5.0247322246646942 5.2368946317008618 5.4746453861109723 5.5245616331253267 5.5251079062484294 5.5259444418130546 5.5261632365982400 5.8596389760184007 5.9209933875937120 5.9219114580638710 5.9361307299878447 6.0931028544335435 6.0939322868134660 6.7517246717555111 6.7598527877824921 6.7638848958186761 6.7705141054640565 6.7749310693923679 6.7864569066155598 6.8324851981121384 6.8857390670315679 6.9514566820640118 6.9783922077804217 7.0077797866278404 7.2653957303514751 7.2732716909310309 7.2858110750325116 7.2993921139352018 7.4940416675938915 7.4940578201936816 7.5130193058893218 7.9359382026205250 7.9747971253238914 8.1410920373061106 9.0270625286600765 9.0401263845557249 9.0759595207697448 9.1460422242513424 9.2195803463710977 9.6075849665832536 9.9369440403807499 10.058835205065733 10.200343466221698 14.610764021583121 14.652942723642909 14.859829323032482 0.10222652957005507 0.11386683516930934 0.13861198642481803 0.15181348495948724 0.19571689355904534 0.33503230842081888 0.37134588328073409 0.44348124976574471 0.48504260278257116 0.51904536671406087 0.52853623789890891 0.56269613949765840 0.64291928513059127 0.69627388922008315 0.76565888207627719 0.81622451747213531 0.82065867248751112 0.85774407974064415 0.88659846176487811 0.90132407270821702 0.95142692781963056 0.97108598250488753 1.0179852396769307 1.0963153245976918 1.1216894245809164 1.1615915406670974 1.2363246047900991 1.3734362177639172 1.4650567819150682 1.4684669606086167 1.6466205374909362 1.7751368263435272 1.7909050588383140 1.8456548122026515 1.8752416129926486 1.9244043806216016 2.1787365754955035 2.1824419397692374 2.2436712516969832 2.3021112727739497 2.3514524457236381 2.3912096975674650 2.4349766390688026 2.4641865051402370 2.5085667393002349 2.5691152296692863 2.7231838707532723 2.7579810025823437 2.7580211583527023 2.8543751301607099 2.8968678697077670 2.9240809220312709 2.9292192096150327 2.9767478435888624 3.0907066122093223 3.1060845212946702 3.1578939075673933 3.2023102375815977 3.2490703960650062 3.2839834932477019 3.3396505369113818 3.3701435533179795 3.3781897215435781 3.4441718680533326 3.4521552100707606 3.5466194103147566 3.7222254052805388 3.8440608120933937 3.9404842822388706 3.9472464762164416 4.0243287837785244 4.0992408738101798 4.6141460048475782 4.6235684271517457 4.6594743573973014 4.6830424993260102 4.9268622264705328 4.9975204907337307 5.4746453862071585 5.5229879632312269 5.5250242718141394 5.5251079062478938 5.5261632365993281 5.8596389760167442 5.9010077382121198 5.9219114580653267 5.9361307299898805 6.0931028544871744 6.7517246717559143 6.7522373932387501 6.7598527877839345 6.7705141054643274 6.7749310694087832 6.8177650057371331 6.8324851981097865 6.8857390670319187 7.0077797866646270 7.2653957303512202 7.2858110750336600 7.2947349139529676 7.2993921139648270 7.4940416675938808 7.9747971256661900 8.9706698735449848 9.0401263845615105 9.0759595207696009 9.2195803464651913 9.6075849665839854 9.8326845336173765 9.9369440404741507 14.610764021506977 + @CHECKOUT-I, Total execution time (CPU/WALL): 2593.93/ 730.09 seconds. +--executable xvtran finished with status 0 in 730.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320359045 + PPPH 196203684 + PPHH 30067898 + PHPH 15474061 + PHHH 4749331 + HHHH 189073 + + TOTAL 567043092 + @CHECKOUT-I, Total execution time (CPU/WALL): 81.50/ 76.60 seconds. +--executable xintprc finished with status 0 in 77.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.32/ 13.32 seconds. +--executable xfillfc finished with status 0 in 13.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00125 2.00125 2.00079 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98047 1.98033 1.98033 1.98020 1.96124 1.96117 1.96117 + 1.95992 1.94988 1.93894 1.93894 1.93824 1.93824 1.93616 1.93493 + 1.93493 1.93126 1.92996 1.92996 1.91399 1.90388 1.90388 1.87487 + 1.87487 0.11992 0.11992 0.10217 0.10217 0.08521 0.07811 0.06826 + 0.06642 0.06642 0.02748 0.02612 0.02612 0.02390 0.02335 0.02335 + 0.02093 0.01783 0.01783 0.01312 0.01284 0.01284 0.01244 0.01224 + 0.01038 0.01011 0.01011 0.00924 0.00922 0.00922 0.00905 0.00905 + 0.00868 0.00868 0.00865 0.00865 0.00847 0.00801 0.00798 0.00792 + 0.00792 0.00742 0.00709 0.00706 0.00706 0.00697 0.00697 0.00658 + 0.00658 0.00594 0.00594 0.00541 0.00541 0.00536 0.00499 0.00446 + 0.00446 0.00422 0.00387 0.00387 0.00335 0.00335 0.00330 0.00307 + 0.00307 0.00305 0.00294 0.00274 0.00274 0.00253 0.00242 0.00242 + 0.00225 0.00225 0.00225 0.00211 0.00211 0.00183 0.00174 0.00159 + 0.00159 0.00156 0.00156 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00116 0.00115 0.00108 0.00108 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00077 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00041 0.00041 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2461.59/ 407.71 seconds. +--executable xdens finished with status 0 in 408.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 151.62/ 137.00 seconds. +--executable xanti finished with status 0 in 137.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2672.10/ 89.00 seconds. +--executable xbcktrn finished with status 0 in 89.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.4005412617 + FE#1 y 0.0000000002 + C #2 x 1.2198709844 + C #2 y -0.0000000000 + C #3 x 0.1345487260 + C #3 y 1.3440393991 + C #3 z -2.3279445269 + C #4 x 0.0672743629 + C #4 y -1.3440393992 + O #5 x -1.6026164743 + O #5 y -0.0000000000 + O #6 x -0.1464125738 + O #6 y -1.6212648756 + O #6 z 2.8081131369 + O #7 x -0.0732062869 + O #7 y 1.6212648755 + + + FE#1 0.4005412617 0.0000000002 0.0000000000 + C #2 1.2198709844 -0.0000000000 0.0000000000 + C #3 1 0.0672743630 0.6720196996 -1.1639722635 + C #3 2 0.0672743630 0.6720196996 1.1639722635 + C #4 0.0672743629 -1.3440393992 0.0000000000 + O #5 -1.6026164743 -0.0000000000 0.0000000000 + O #6 1 -0.0732062869 -0.8106324378 1.4040565685 + O #6 2 -0.0732062869 -0.8106324378 -1.4040565685 + O #7 -0.0732062869 1.6212648755 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -46.7658192808 + FE#1 y -0.0000000116 + C #2 x 9.6796987856 + C #2 y 0.0000000023 + C #3 x -10.9147505129 + C #3 y 7.0085166286 + C #3 z -12.1391068694 + C #4 x -5.4573752539 + C #4 y -7.0085166204 + O #5 x 56.3476527904 + O #5 y -0.0000000000 + O #6 x -1.9262710195 + O #6 y 53.5060202455 + O #6 z -92.6751455762 + O #7 x -0.9631355090 + O #7 y -53.5060202444 + + + FE#1 -46.7658192808 -0.0000000116 0.0000000000 + C #2 9.6796987856 0.0000000023 0.0000000000 + C #3 1 -5.4573752564 3.5042583143 -6.0695534347 + C #3 2 -5.4573752564 3.5042583143 6.0695534347 + C #4 -5.4573752539 -7.0085166204 0.0000000000 + O #5 56.3476527904 -0.0000000000 0.0000000000 + O #6 1 -0.9631355097 26.7530101228 -46.3375727881 + O #6 2 -0.9631355097 26.7530101228 46.3375727881 + O #7 -0.9631355090 -53.5060202444 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2368100118 + FE#1 y -0.0000000000 + C #2 x 0.4771931900 + C #2 y -0.0000000000 + C #3 x 0.0686940803 + C #3 y 0.5021268447 + C #3 z -0.8697092070 + C #4 x 0.0343470401 + C #4 y -0.5021268446 + O #5 x -0.7152556812 + O #5 y -0.0000000000 + O #6 x -0.0678590940 + O #6 y -0.7141990997 + O #6 z 1.2370291275 + O #7 x -0.0339295470 + O #7 y 0.7141990997 + + + FE#1 0.2368100118 -0.0000000000 0.0000000000 + C #2 0.4771931900 -0.0000000000 0.0000000000 + C #3 1 0.0343470401 0.2510634224 -0.4348546035 + C #3 2 0.0343470401 0.2510634224 0.4348546035 + C #4 0.0343470401 -0.5021268446 0.0000000000 + O #5 -0.7152556812 -0.0000000000 0.0000000000 + O #6 1 -0.0339295470 -0.3570995499 0.6185145637 + O #6 2 -0.0339295470 -0.3570995499 -0.6185145637 + O #7 -0.0339295470 0.7141990997 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.02333290 -5.14280014 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.33 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 25.3220428616 + FE#1 y 0.0000000114 + C #2 x -2.2483822185 + C #2 y -0.0000000022 + C #3 x 5.2557753447 + C #3 y -1.4106168966 + C #3 z 2.4432601182 + C #4 x 2.6278876698 + C #4 y 1.4106168883 + O #5 x -31.9404112327 + O #5 y 0.0000000000 + O #6 x 0.6553917172 + O #6 y -30.1604893296 + O #6 z 52.2394999001 + O #7 x 0.3276958580 + O #7 y 30.1604893286 + + + FE#1 25.3220428616 0.0000000114 0.0000000000 + C #2 -2.2483822185 -0.0000000022 0.0000000000 + C #3 1 2.6278876723 -0.7053084483 1.2216300591 + C #3 2 2.6278876723 -0.7053084483 -1.2216300591 + C #4 2.6278876698 1.4106168883 0.0000000000 + O #5 -31.9404112327 0.0000000000 0.0000000000 + O #6 1 0.3276958586 -15.0802446648 26.1197499501 + O #6 2 0.3276958586 -15.0802446648 -26.1197499501 + O #7 0.3276958580 30.1604893286 0.0000000000 + + + Evaluation of 2e integral derivatives required 3773.24 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0000949675 + FE#1 y 0.0000000000 + C #2 x -0.0002361139 + C #2 y -0.0000000000 + C #3 x 0.0000167523 + C #3 y -0.0000456368 + C #3 z 0.0000790452 + C #4 x 0.0000083762 + C #4 y 0.0000456368 + O #5 x 0.0001272844 + O #5 y 0.0000000000 + O #6 x -0.0000075110 + O #6 y 0.0000612313 + O #6 z -0.0001060557 + O #7 x -0.0000037555 + O #7 y -0.0000612313 + + + FE#1 0.0000949675 0.0000000000 0.0000000000 + C #2 -0.0002361139 -0.0000000000 0.0000000000 + C #3 1 0.0000083762 -0.0000228184 0.0000395226 + C #3 2 0.0000083762 -0.0000228184 -0.0000395226 + C #4 0.0000083762 0.0000456368 0.0000000000 + O #5 0.0001272844 0.0000000000 0.0000000000 + O #6 1 -0.0000037555 0.0000306156 -0.0000530278 + O #6 2 -0.0000037555 0.0000306156 0.0000530278 + O #7 -0.0000037555 -0.0000612313 0.0000000000 + + + Molecular gradient norm 0.332E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.52274302 -1.32868045 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3777.54/ 514.09 seconds. +--executable xvdint finished with status 0 in 514.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 12. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000094967538136 0.000000000002255 0.000000000000000 + -0.000236113909625 -0.000000000000195 0.000000000000000 + 0.000008376156348 -0.000022818378732 0.000039522590368 + 0.000008376156348 -0.000022818378732 -0.000039522590368 + 0.000008376156103 0.000045636755225 0.000000000000000 + 0.000127284444777 0.000000000000176 0.000000000000000 + -0.000003755514032 0.000030615639428 -0.000053027842909 + -0.000003755514032 0.000030615639428 0.000053027842909 + -0.000003755513922 -0.000061231278827 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .66384E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.300180148877671 -0.000236113909637 + [rFeCE] 3.467525380683999 -0.000045762783086 + [aCAxC] 1.586516050446125 -0.000019915091516 + [rFeCE] 3.467525380683999 -0.000045762783086 + [aCAxC] 1.586516050446125 -0.000019915091516 + [dC ] 2.094395102393195 0.000000000000000 + [rFeCE] 3.467525380683999 -0.000045762783086 + [aCAxC] 1.586516050446125 -0.000019915091516 + [dnC ] -2.094395102393195 -0.000000000001396 + [rFeOA] 5.477936025650303 0.000127284444766 + [aCAxC] 1.586516050446125 -0.000019915091516 + [d0 ] 0.000000000000000 0.000000000000195 + [rFeOE] 5.636880618013837 0.000061197930477 + [aCAxO] 1.562480189231932 0.000024038962243 + [d0 ] 0.000000000000000 0.000000000000195 + [rFeOE] 5.636880618013837 0.000061197930477 + [aCAxO] 1.562480189231932 0.000024038962243 + [d0 ] -0.000000000000000 0.000000000000195 + [rFeOE] 5.636880618013837 0.000061197930477 + [aCAxO] 1.562480189231932 0.000024038962243 + [d0 ] 0.000000000000000 0.000000000000195 + 11 -1 0 **** + Hessian from cycle 11 read. + BFGS update using last two gradients and previous step. + Optimization cycle 12. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.656221 0.285789 0.112167 -1.365395 -0.244446 + rFeCE 0.285789 1.307926 -0.169387 -0.228500 -1.155453 + aCAxC 0.112167 -0.169387 0.991478 -0.069005 0.143079 + rFeOA -1.365395 -0.228500 -0.069005 1.328114 0.187491 + rFeOE -0.244446 -1.155453 0.143079 0.187491 1.188543 + aCAxO -0.099962 0.194725 -0.685565 0.057867 -0.185028 + + aCAxO + rFeCA -0.099962 + rFeCE 0.194725 + aCAxC -0.685565 + rFeOA 0.057867 + rFeOE -0.185028 + aCAxO 0.603289 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.113754 0.030816 0.656389 0.140205 0.366634 + rFeCE 0.301333 -0.621395 -0.045233 -0.263810 -0.543000 + aCAxC 0.514003 0.275255 -0.117411 -0.733792 0.328126 + rFeOA 0.120300 0.010739 0.734757 -0.168039 -0.329853 + rFeOE 0.367253 -0.621881 -0.031202 0.268100 0.521949 + aCAxO 0.694775 0.387687 -0.111718 0.521710 -0.286058 + + 6 + rFeCA 0.633393 + rFeCE 0.395697 + aCAxC -0.011534 + rFeOA -0.555432 + rFeOE -0.364837 + aCAxO 0.022233 + The eigenvalues of the Hessian matrix: + 0.07640 0.09489 0.11668 1.32849 2.29175 3.16735 + Gradients along Hessian eigenvectors: + 0.00001 -0.00002 -0.00006 0.00005 -0.00006 -0.00029 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00053. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0002361139 0.0002083109 1.7463801181 1.7465884289 + rFeCE -0.0000457628 -0.0000466368 1.8349354007 1.8348887639 + aCAxC -0.0000199151 -0.0017003215 90.9006738203 90.8989734988 + rFeOA 0.0001272844 0.0001669251 2.8987988933 2.8989658184 + rFeOE 0.0000611979 -0.0000665305 2.9829087490 2.9828422184 + aCAxO 0.0000240390 -0.0039368590 89.5235204158 89.5195835568 +-------------------------------------------------------------------------- + Minimum force: 0.000019915 / RMS force: 0.000114575 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0307574831 0.0403291085 0.0403291085 + Rotational constants (in MHz): + 922.0862763353 1209.0364274350 1209.0364274350 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.75955558 -0.00000000 0.00000000 + C 6 2.54101822 -0.00000000 0.00000000 + C 6 -0.81395760 1.73350523 -3.00251913 + C 6 -0.81395760 -3.46701046 -0.00000000 + C 6 -0.81395760 1.73350523 3.00251913 + O 8 4.71869589 -0.00000000 0.00000000 + O 8 -0.71229280 2.81827837 -4.88140133 + O 8 -0.71229280 -5.63655675 -0.00000000 + O 8 -0.71229280 2.81827837 4.88140133 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74659 0.00000 + C [ 3] 1.83489 2.55303 0.00000 + C [ 4] 1.83489 2.55303 3.17773 0.00000 + C [ 5] 1.83489 2.55303 3.17773 3.17773 0.00000 + O [ 6] 2.89897 1.15238 3.45510 3.45510 3.45510 + O [ 7] 2.98284 3.44392 1.14933 4.21164 4.21164 + O [ 8] 2.98284 3.44392 4.21164 1.14933 4.21164 + O [ 9] 2.98284 3.44392 4.21164 4.21164 1.14933 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.14202 0.00000 + O [ 8] 4.14202 5.16625 0.00000 + O [ 9] 4.14202 5.16625 5.16625 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0307574831 0.0403291085 0.0403291085 + Rotational constants (in MHz): + 922.0862763353 1209.0364274350 1209.0364274350 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.85/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.759555580829993 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.0000000000000000 1.0000000000000000 + 1 1 + 1.4279999999999999 1.0000000000000000 + 8.00000000 1 4 1 1 1 1 +O #7 -0.712292797620253 -5.636556746694072 -0.000000000000001 + 10 4 + 15330.000000000000 5.0799999999999999E-004 0.0000000000000000 + 2299.0000000000000 3.9290000000000002E-003 0.0000000000000000 + 522.39999999999998 2.0243000000000001E-002 0.0000000000000000 + 147.30000000000001 7.9181000000000001E-002 0.0000000000000000 + 47.549999999999997 0.23068700000000000 0.0000000000000000 + 16.760000000000002 0.43311800000000000 0.0000000000000000 - + 6.2069999999999999 0.35026000000000002 0.0000000000000000 - + 1.7520000000000000 4.2728000000000002E-002 1.0000000000000000 + 0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000 + 0.23840000000000000 2.3809999999999999E-003 0.0000000000000000 + 5 3 + 34.460000000000001 0.0000000000000000 1.5928000000000001E-002 + 7.7489999999999997 0.0000000000000000 9.9739999999999995E-002 + 2.2799999999999998 0.0000000000000000 0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 584.1811456071 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.18/ 0.18 SECONDS. + @TWOEL-I, 150117246 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 218640061 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 112674208 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 481431515. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4402.35/ 189.88 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4403.69/ 190.40 seconds. +--executable xvmol finished with status 0 in 190.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.06/ 0.09 seconds. +--executable xvmol2ja finished with status 0 in 0.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.348188596683713 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.348085770107218 0.2413047791D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.348075494287286 0.8286946966D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.348074467530523 0.4848585429D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 4 -1713.348074366219635 0.2660589771D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 5 -1713.348074356341158 0.2439457857D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 6 -1713.348074355522613 0.1717635901D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 7 -1713.348074355508061 0.1172061586D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.348074355516701 0.5677347246D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.348074355547169 0.7478144858D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.348074355513972 0.6826761949D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.348074355564904 0.1102658052D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.348074355555809 0.1406796457D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.348074355544441 0.3547660654D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.348074355563540 0.3102038884D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.348074355536255 0.1304366481D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.348074355547169 0.1425511642D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.348074355549898 0.3653697567D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.348074355584913 0.1547787942D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.348074355549443 0.2690919709D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.348074355525341 0.1213952538D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.348074355560357 0.1890524182D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.348074355538074 0.1881512768D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.348074355567178 0.1429536933D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.348074355548988 0.1526912818D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000625 + E(SCF)= -1713.348074355523067 0.8862064860D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3426646315 -7111.4954460648 A1 A' (1) + 2 2 -31.9198508322 -868.5832990671 A1 A' (1) + 3 3 -27.4047727787 -745.7217790714 A1 A' (1) + 4 4 -27.3950240117 -745.4565016349 E A' (1) + 5 185 -27.3950240117 -745.4565016349 E A'' (2) + 6 5 -20.6603001837 -562.1953494566 A1 A' (1) + 7 6 -20.6584575163 -562.1452079289 A' (1) + 8 7 -20.6584573948 -562.1452046224 A' (1) + 9 186 -20.6584573948 -562.1452046224 A'' (2) + 10 8 -11.3847124991 -309.7937767123 A1 A' (1) + 11 9 -11.3846403323 -309.7918129533 A' (1) + 12 187 -11.3846387547 -309.7917700239 A'' (2) + 13 10 -11.3846387547 -309.7917700239 A' (1) + 14 11 -4.1214180561 -112.1494868766 A1 A' (1) + 15 12 -2.7099139654 -73.7405078925 A1 A' (1) + 16 13 -2.6992352850 -73.4499262261 E A' (1) + 17 188 -2.6992352850 -73.4499262261 E A'' (2) + 18 14 -1.5061930716 -40.9855971469 A1 A' (1) + 19 189 -1.5045724230 -40.9414970565 E A'' (2) + 20 15 -1.5045724230 -40.9414970565 E A' (1) + 21 16 -1.5043802359 -40.9362673775 A1 A' (1) + 22 17 -0.8401210961 -22.8608572487 A1 A' (1) + 23 190 -0.8058714605 -21.9288772840 E A'' (2) + 24 18 -0.8058714605 -21.9288772840 E A' (1) + 25 19 -0.8013376366 -21.8055056635 A1 A' (1) + 26 20 -0.7075101505 -19.2523299637 A1 A' (1) + 27 191 -0.6621490012 -18.0179903392 E A'' (2) + 28 21 -0.6621490012 -18.0179903392 E A' (1) + 29 22 -0.6468411922 -17.6014436790 E A' (1) + 30 192 -0.6468411922 -17.6014436790 E A'' (2) + 31 23 -0.6409564524 -17.4413117702 A1 A' (1) + 32 193 -0.6370057678 -17.3338081744 A2 A'' (2) + 33 194 -0.6336613842 -17.2428028705 E A'' (2) + 34 24 -0.6336613842 -17.2428028705 E A' (1) + 35 25 -0.6192988909 -16.8519795601 E A' (1) + 36 195 -0.6192988909 -16.8519795601 E A'' (2) + 37 26 -0.6009487766 -16.3526475638 A1 A' (1) + 38 196 -0.4912599685 -13.3678633509 E A'' (2) + 39 27 -0.4912599685 -13.3678633509 E A' (1) + 40 28 -0.3378018657 -9.1920560816 E A' (1) + 41 197 -0.3378018657 -9.1920560816 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0219815126 0.5981473683 A1 A' (1) + 43 30 0.0770520899 2.0966939610 A1 A' (1) + 44 198 0.1022321122 2.7818772000 E A'' (2) + 45 31 0.1022321122 2.7818772001 E A' (1) + 46 199 0.1138572232 3.0982125543 E A'' (2) + 47 32 0.1138572232 3.0982125543 E A' (1) + 48 33 0.1246433487 3.3917179493 A1 A' (1) + 49 200 0.1386277610 3.7722531532 A2 A'' (2) + 50 201 0.1518305636 4.1315196792 E A'' (2) + 51 34 0.1518305636 4.1315196792 E A' (1) + 52 202 0.1957260471 5.3259765078 E A'' (2) + 53 35 0.1957260471 5.3259765078 E A' (1) + 54 36 0.2466014603 6.7103668837 A1 A' (1) + 55 37 0.2811590021 7.6507254012 A1 A' (1) + 56 203 0.3350437488 9.1170039046 E A'' (2) + 57 38 0.3350437489 9.1170039072 E A' (1) + 58 39 0.3535564126 9.6207590976 A1 A' (1) + 59 40 0.3702690859 10.0755340585 A1 A' (1) + 60 41 0.3713521038 10.1050044739 E A' (1) + 61 204 0.3713521038 10.1050044739 E A'' (2) + 62 42 0.4371763751 11.8961739560 A1 A' (1) + 63 205 0.4434677527 12.0673710452 E A'' (2) + 64 43 0.4434677528 12.0673710467 E A' (1) + 65 44 0.4850553773 13.1990278415 E A' (1) + 66 206 0.4850553773 13.1990278422 E A'' (2) + 67 207 0.5190333234 14.1236147604 E A'' (2) + 68 45 0.5190333234 14.1236147605 E A' (1) + 69 46 0.5241131121 14.2618428377 A1 A' (1) + 70 208 0.5285430653 14.3823879931 A2 A'' (2) + 71 47 0.5627047752 15.3119753778 E A' (1) + 72 209 0.5627047752 15.3119753778 E A'' (2) + 73 48 0.5664040366 15.4126373985 A1 A' (1) + 74 210 0.6429191887 17.4947205393 E A'' (2) + 75 49 0.6429191890 17.4947205469 E A' (1) + 76 50 0.6724899543 18.2993819779 A1 A' (1) + 77 211 0.6962711912 18.9465023350 E A'' (2) + 78 51 0.6962711913 18.9465023374 E A' (1) + 79 52 0.7119737262 19.3737900352 A1 A' (1) + 80 53 0.7306399830 19.8817247057 A1 A' (1) + 81 54 0.7628950937 20.7594308896 A1 A' (1) + 82 212 0.7656594085 20.8346517186 E A'' (2) + 83 55 0.7656594085 20.8346517191 E A' (1) + 84 56 0.8162314691 22.2107874484 E A' (1) + 85 213 0.8162314691 22.2107874487 E A'' (2) + 86 214 0.8206711367 22.3315969473 A2 A'' (2) + 87 57 0.8577421743 23.3403511639 E A' (1) + 88 215 0.8577421743 23.3403511641 E A'' (2) + 89 58 0.8583816998 23.3577535370 A1 A' (1) + 90 216 0.8866051670 24.1257531245 E A'' (2) + 91 59 0.8866051670 24.1257531247 E A' (1) + 92 217 0.9013372737 24.5266341284 A2 A'' (2) + 93 60 0.9350713629 25.4445853618 A1 A' (1) + 94 218 0.9514342829 25.8898430521 E A'' (2) + 95 61 0.9514342829 25.8898430523 E A' (1) + 96 62 0.9710832263 26.4245179852 E A' (1) + 97 219 0.9710832263 26.4245179854 E A'' (2) + 98 220 1.0179577978 27.7000399207 E A'' (2) + 99 63 1.0179577979 27.7000399237 E A' (1) + 100 64 1.0337159968 28.1288423158 A1 A' (1) + 101 65 1.0963252796 29.8325275148 E A' (1) + 102 221 1.0963252796 29.8325275153 E A'' (2) + 103 222 1.1216916166 30.5227806369 E A'' (2) + 104 66 1.1216916167 30.5227806373 E A' (1) + 105 67 1.1287491097 30.7148247876 A1 A' (1) + 106 223 1.1616346571 31.6096860261 A2 A'' (2) + 107 224 1.2363362727 33.6424203267 E A'' (2) + 108 68 1.2363362738 33.6424203583 E A' (1) + 109 69 1.2380328395 33.6885862561 A1 A' (1) + 110 70 1.3163254802 35.8190373209 A1 A' (1) + 111 225 1.3734554829 37.3736237289 E A'' (2) + 112 71 1.3734554830 37.3736237307 E A' (1) + 113 72 1.4180136276 38.5861124883 A1 A' (1) + 114 73 1.4650724269 39.8666475170 E A' (1) + 115 226 1.4650724269 39.8666475175 E A'' (2) + 116 227 1.4684664777 39.9590043349 E A'' (2) + 117 74 1.4684664777 39.9590043350 E A' (1) + 118 75 1.5001134636 40.8201626008 A1 A' (1) + 119 76 1.5128184784 41.1658836306 A1 A' (1) + 120 228 1.6466198143 44.8068030816 E A'' (2) + 121 77 1.6466198143 44.8068030821 E A' (1) + 122 78 1.7518663185 47.6707060589 A1 A' (1) + 123 229 1.7751507531 48.3043077342 A2 A'' (2) + 124 79 1.7909038486 48.7329712564 E A' (1) + 125 230 1.7909038486 48.7329712564 E A'' (2) + 126 80 1.8456811941 50.2235386078 E A' (1) + 127 231 1.8456811941 50.2235386079 E A'' (2) + 128 81 1.8752377702 51.0278139313 E A' (1) + 129 232 1.8752377702 51.0278139313 E A'' (2) + 130 82 1.9104466153 51.9858953147 A1 A' (1) + 131 233 1.9244419539 52.3667278390 E A'' (2) + 132 83 1.9244419539 52.3667278392 E A' (1) + 133 234 2.1787784202 59.2875749362 A2 A'' (2) + 134 235 2.1824083514 59.3863503842 E A'' (2) + 135 84 2.1824083515 59.3863503888 E A' (1) + 136 85 2.2399460854 60.9520317239 A1 A' (1) + 137 236 2.2436794773 61.0536224844 E A'' (2) + 138 86 2.2436794774 61.0536224852 E A' (1) + 139 87 2.2675433705 61.7029920320 A1 A' (1) + 140 88 2.3020955025 62.6432033418 E A' (1) + 141 237 2.3020955025 62.6432033420 E A'' (2) + 142 89 2.3337494602 63.5045513205 A1 A' (1) + 143 90 2.3514625172 63.9865481060 E A' (1) + 144 238 2.3514625172 63.9865481063 E A'' (2) + 145 239 2.3912148851 65.0682650302 A2 A'' (2) + 146 91 2.4225329576 65.9204731088 A1 A' (1) + 147 240 2.4349766826 66.2590840803 E A'' (2) + 148 92 2.4349766826 66.2590840809 E A' (1) + 149 241 2.4641764803 67.0536509712 E A'' (2) + 150 93 2.4641764803 67.0536509714 E A' (1) + 151 94 2.4718039403 67.2612047084 A1 A' (1) + 152 242 2.5085605003 68.2614015566 E A'' (2) + 153 95 2.5085605003 68.2614015571 E A' (1) + 154 96 2.5371831372 69.0402631022 A1 A' (1) + 155 243 2.5690859283 69.9083821823 E A'' (2) + 156 97 2.5690859285 69.9083821874 E A' (1) + 157 244 2.7231780457 74.1014418681 E A'' (2) + 158 98 2.7231780457 74.1014418690 E A' (1) + 159 99 2.7397276415 74.5517792632 A1 A' (1) + 160 245 2.7580041241 75.0491076388 A'' (2) + 161 100 2.7580041242 75.0491076420 A' (1) + 162 246 2.7580112406 75.0493012904 A'' (2) + 163 101 2.8143653822 76.5827754424 A1 A' (1) + 164 247 2.8543759871 77.6715193525 A2 A'' (2) + 165 248 2.8968792030 78.8280906576 E A'' (2) + 166 102 2.8968792030 78.8280906577 E A' (1) + 167 249 2.9240798227 79.5682571472 A2 A'' (2) + 168 250 2.9292215050 79.7081694353 E A'' (2) + 169 103 2.9292215050 79.7081694355 E A' (1) + 170 104 2.9303363823 79.7385067901 A1 A' (1) + 171 105 2.9500075328 80.2737860088 A1 A' (1) + 172 106 2.9767388580 81.0011823476 E A' (1) + 173 251 2.9767388581 81.0011823487 E A'' (2) + 174 107 3.0815389736 83.8529384739 A1 A' (1) + 175 252 3.0907027416 84.1022972758 E A'' (2) + 176 108 3.0907027416 84.1022972758 E A' (1) + 177 253 3.1061099648 84.5215491341 A2 A'' (2) + 178 109 3.1578712884 85.9300463565 E A' (1) + 179 254 3.1578712884 85.9300463565 E A'' (2) + 180 255 3.2023627585 87.1407208061 E A'' (2) + 181 110 3.2023627585 87.1407208068 E A' (1) + 182 111 3.2219897280 87.6747977988 A1 A' (1) + 183 256 3.2490832012 88.4120486864 A2 A'' (2) + 184 112 3.2639781388 88.8173605428 A1 A' (1) + 185 257 3.2839817382 89.3616861581 E A'' (2) + 186 113 3.2839817383 89.3616861585 E A' (1) + 187 114 3.3396568462 90.8766828677 E A' (1) + 188 258 3.3396568463 90.8766828680 E A'' (2) + 189 259 3.3701420626 91.7062277771 E A'' (2) + 190 115 3.3701420627 91.7062277808 E A' (1) + 191 260 3.3781882389 91.9251753660 E A'' (2) + 192 116 3.3781882389 91.9251753666 E A' (1) + 193 117 3.3875164267 92.1790082600 A1 A' (1) + 194 261 3.4442227107 93.7220646969 A2 A'' (2) + 195 262 3.4521251577 93.9371012117 E A'' (2) + 196 118 3.4521251577 93.9371012121 E A' (1) + 197 119 3.4786301864 94.6583397077 A1 A' (1) + 198 263 3.5466058284 96.5080509666 E A'' (2) + 199 120 3.5466058285 96.5080509680 E A' (1) + 200 121 3.6357717617 98.9343793625 A1 A' (1) + 201 264 3.7222096027 101.2864725954 E A'' (2) + 202 122 3.7222096042 101.2864726338 E A' (1) + 203 123 3.8190874786 103.9226536196 A1 A' (1) + 204 265 3.8440993844 104.6032621773 E A'' (2) + 205 124 3.8440993846 104.6032621819 E A' (1) + 206 125 3.8480647750 104.7111659409 A1 A' (1) + 207 266 3.9404862260 107.2260814793 E A'' (2) + 208 126 3.9404862261 107.2260814799 E A' (1) + 209 267 3.9472760312 107.4108414708 E A'' (2) + 210 127 3.9472760312 107.4108414711 E A' (1) + 211 268 4.0244114584 109.5098031528 A2 A'' (2) + 212 128 4.0440718555 110.0447897580 A1 A' (1) + 213 129 4.0991332893 111.5430875431 E A' (1) + 214 269 4.0991332893 111.5430875434 E A'' (2) + 215 130 4.1309484545 112.4088222018 A1 A' (1) + 216 270 4.6141760690 125.5581140890 E A'' (2) + 217 131 4.6141760690 125.5581140899 E A' (1) + 218 271 4.6235804599 125.8140205752 E A'' (2) + 219 132 4.6235804599 125.8140205753 E A' (1) + 220 133 4.6258269180 125.8751498068 A1 A' (1) + 221 272 4.6594752060 126.7907662744 E A'' (2) + 222 134 4.6594752061 126.7907662748 E A' (1) + 223 273 4.6831049848 127.4337652430 A2 A'' (2) + 224 135 4.7554934378 129.4035551924 A1 A' (1) + 225 136 4.8653362863 132.3925310563 A1 A' (1) + 226 274 4.9269501148 134.0691285664 E A'' (2) + 227 137 4.9269501153 134.0691285795 E A' (1) + 228 275 4.9975918395 135.9913876205 E A'' (2) + 229 138 4.9975918395 135.9913876209 E A' (1) + 230 139 5.0244360700 136.7218562684 A1 A' (1) + 231 140 5.2369216236 142.5038821365 A1 A' (1) + 232 276 5.4746288634 148.9722249758 E A'' (2) + 233 141 5.4746288635 148.9722249776 E A' (1) + 234 277 5.5229610344 150.2874102097 A2 A'' (2) + 235 142 5.5245292061 150.3300823311 A1 A' (1) + 236 278 5.5250265713 150.3436163261 A2 A'' (2) + 237 143 5.5251186383 150.3461215966 E A' (1) + 238 279 5.5251186383 150.3461215967 E A'' (2) + 239 144 5.5259517680 150.3687922098 A1 A' (1) + 240 145 5.5261734531 150.3748245667 E A' (1) + 241 280 5.5261734531 150.3748245667 E A'' (2) + 242 281 5.8596718864 159.4497782993 E A'' (2) + 243 146 5.8596718864 159.4497782994 E A' (1) + 244 282 5.9010402851 160.5754696557 A2 A'' (2) + 245 147 5.9209471276 161.1171623803 A1 A' (1) + 246 283 5.9219320164 161.1439625675 E A'' (2) + 247 148 5.9219320164 161.1439625675 E A' (1) + 248 284 5.9361680865 161.5313457297 E A'' (2) + 249 149 5.9361680865 161.5313457297 E A' (1) + 250 285 6.0931193566 165.8022069138 E A'' (2) + 251 150 6.0931193567 165.8022069159 E A' (1) + 252 151 6.0935876858 165.8149508006 A1 A' (1) + 253 286 6.7517175463 183.7235747617 E A'' (2) + 254 152 6.7517175463 183.7235747617 E A' (1) + 255 287 6.7522505317 183.7380780296 A2 A'' (2) + 256 153 6.7598670614 183.9453343413 E A' (1) + 257 288 6.7598670614 183.9453343413 E A'' (2) + 258 154 6.7639007228 184.0550958465 A1 A' (1) + 259 289 6.7705149503 184.2350781270 E A'' (2) + 260 155 6.7705149503 184.2350781270 E A' (1) + 261 290 6.7749588080 184.3560016428 E A'' (2) + 262 156 6.7749588080 184.3560016430 E A' (1) + 263 157 6.7865193745 184.6705806522 A1 A' (1) + 264 291 6.8178498356 185.5231258395 A2 A'' (2) + 265 158 6.8325464370 185.9230406965 E A' (1) + 266 292 6.8325464370 185.9230406966 E A'' (2) + 267 159 6.8857444200 187.3706314059 E A' (1) + 268 293 6.8857444200 187.3706314059 E A'' (2) + 269 160 6.9515473599 189.1612204343 A1 A' (1) + 270 161 6.9784778081 189.8940351840 A1 A' (1) + 271 294 7.0078376506 190.6929571145 E A'' (2) + 272 162 7.0078376506 190.6929571163 E A' (1) + 273 295 7.2653869640 197.7012302256 E A'' (2) + 274 163 7.2653869640 197.7012302257 E A' (1) + 275 164 7.2732881202 197.9162316167 A1 A' (1) + 276 296 7.2858214828 198.2572817522 E A'' (2) + 277 165 7.2858214828 198.2572817522 E A' (1) + 278 297 7.2947549468 198.5003736652 A2 A'' (2) + 279 298 7.2993563974 198.6255855017 E A'' (2) + 280 166 7.2993563974 198.6255855021 E A' (1) + 281 299 7.4940606199 203.9237567508 E A'' (2) + 282 167 7.4940606199 203.9237567508 E A' (1) + 283 168 7.4940804132 203.9242953536 A1 A' (1) + 284 169 7.5128901372 204.4361339648 A1 A' (1) + 285 170 7.9358861071 215.9464394788 A1 A' (1) + 286 300 7.9748897019 217.0077812499 E A'' (2) + 287 171 7.9748897019 217.0077812524 E A' (1) + 288 172 8.1409699800 221.5270553728 A1 A' (1) + 289 301 8.9706808541 244.1046360788 A2 A'' (2) + 290 173 9.0270498488 245.6385144077 A1 A' (1) + 291 302 9.0401309390 245.9944689674 E A'' (2) + 292 174 9.0401309390 245.9944689675 E A' (1) + 293 303 9.0759566623 246.9693364600 E A'' (2) + 294 175 9.0759566623 246.9693364601 E A' (1) + 295 176 9.1460141808 248.8756984546 A1 A' (1) + 296 304 9.2195003631 250.8753591367 E A'' (2) + 297 177 9.2195003632 250.8753591386 E A' (1) + 298 305 9.6076154974 261.4365088585 E A'' (2) + 299 178 9.6076154974 261.4365088585 E A' (1) + 300 306 9.8327705876 267.5632903436 A2 A'' (2) + 301 307 9.9368835976 270.3963493759 E A'' (2) + 302 179 9.9368835977 270.3963493781 E A' (1) + 303 180 10.0587242744 273.7118027456 A1 A' (1) + 304 181 10.2002725797 277.5635279506 A1 A' (1) + 305 308 14.6111540196 397.5897139434 E A'' (2) + 306 182 14.6111540197 397.5897139462 E A' (1) + 307 183 14.6533317777 398.7374290913 A1 A' (1) + 308 184 14.8602195006 404.3671302401 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 179.06/ 107.26 seconds. +--executable xvscf finished with status 0 in 107.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150117246 AO integrals were read. + 134495699 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112674208 AO integrals were read. + 106763498 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218640061 AO integrals were read. + 210539779 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5061931 1 147 6.0935877 1 + 2 -1.5045724 1 148 6.7517175 1 + 3 -1.5043802 1 149 6.7598671 1 + 4 -0.8401211 1 150 6.7639007 1 + 5 -0.8058715 1 151 6.7705150 1 + 6 -0.8013376 1 152 6.7749588 1 + 7 -0.7075102 1 153 6.7865194 1 + 8 -0.6621490 1 154 6.8325464 1 + 9 -0.6468412 1 155 6.8857444 1 + 10 -0.6409565 1 156 6.9515474 1 + 11 -0.6336614 1 157 6.9784778 1 + 12 -0.6192989 1 158 7.0078377 1 + 13 -0.6009488 1 159 7.2653870 1 + 14 -0.4912600 1 160 7.2732881 1 + 15 -0.3378019 1 161 7.2858215 1 + 16 -1.5045724 2 162 7.2993564 1 + 17 -0.8058715 2 163 7.4940606 1 + 18 -0.6621490 2 164 7.4940804 1 + 19 -0.6468412 2 165 7.5128901 1 + 20 -0.6370058 2 166 7.9358861 1 + 21 -0.6336614 2 167 7.9748897 1 + 22 -0.6192989 2 168 8.1409700 1 + 23 -0.4912600 2 169 9.0270498 1 + 24 -0.3378019 2 170 9.0401309 1 + 25 0.0219815 1 171 9.0759567 1 + 26 0.0770521 1 172 9.1460142 1 + 27 0.1022321 1 173 9.2195004 1 + 28 0.1138572 1 174 9.6076155 1 + 29 0.1246433 1 175 9.9368836 1 + 30 0.1518306 1 176 10.0587243 1 + 31 0.1957260 1 177 10.2002726 1 + 32 0.2466015 1 178 14.6111540 1 + 33 0.2811590 1 179 14.6533318 1 + 34 0.3350437 1 180 14.8602195 1 + 35 0.3535564 1 181 0.1022321 2 + 36 0.3702691 1 182 0.1138572 2 + 37 0.3713521 1 183 0.1386278 2 + 38 0.4371764 1 184 0.1518306 2 + 39 0.4434678 1 185 0.1957260 2 + 40 0.4850554 1 186 0.3350437 2 + 41 0.5190333 1 187 0.3713521 2 + 42 0.5241131 1 188 0.4434678 2 + 43 0.5627048 1 189 0.4850554 2 + 44 0.5664040 1 190 0.5190333 2 + 45 0.6429192 1 191 0.5285431 2 + 46 0.6724900 1 192 0.5627048 2 + 47 0.6962712 1 193 0.6429192 2 + 48 0.7119737 1 194 0.6962712 2 + 49 0.7306400 1 195 0.7656594 2 + 50 0.7628951 1 196 0.8162315 2 + 51 0.7656594 1 197 0.8206711 2 + 52 0.8162315 1 198 0.8577422 2 + 53 0.8577422 1 199 0.8866052 2 + 54 0.8583817 1 200 0.9013373 2 + 55 0.8866052 1 201 0.9514343 2 + 56 0.9350714 1 202 0.9710832 2 + 57 0.9514343 1 203 1.0179578 2 + 58 0.9710832 1 204 1.0963253 2 + 59 1.0179578 1 205 1.1216916 2 + 60 1.0337160 1 206 1.1616347 2 + 61 1.0963253 1 207 1.2363363 2 + 62 1.1216916 1 208 1.3734555 2 + 63 1.1287491 1 209 1.4650724 2 + 64 1.2363363 1 210 1.4684665 2 + 65 1.2380328 1 211 1.6466198 2 + 66 1.3163255 1 212 1.7751508 2 + 67 1.3734555 1 213 1.7909038 2 + 68 1.4180136 1 214 1.8456812 2 + 69 1.4650724 1 215 1.8752378 2 + 70 1.4684665 1 216 1.9244420 2 + 71 1.5001135 1 217 2.1787784 2 + 72 1.5128185 1 218 2.1824084 2 + 73 1.6466198 1 219 2.2436795 2 + 74 1.7518663 1 220 2.3020955 2 + 75 1.7909038 1 221 2.3514625 2 + 76 1.8456812 1 222 2.3912149 2 + 77 1.8752378 1 223 2.4349767 2 + 78 1.9104466 1 224 2.4641765 2 + 79 1.9244420 1 225 2.5085605 2 + 80 2.1824084 1 226 2.5690859 2 + 81 2.2399461 1 227 2.7231780 2 + 82 2.2436795 1 228 2.7580041 2 + 83 2.2675434 1 229 2.7580112 2 + 84 2.3020955 1 230 2.8543760 2 + 85 2.3337495 1 231 2.8968792 2 + 86 2.3514625 1 232 2.9240798 2 + 87 2.4225330 1 233 2.9292215 2 + 88 2.4349767 1 234 2.9767389 2 + 89 2.4641765 1 235 3.0907027 2 + 90 2.4718039 1 236 3.1061100 2 + 91 2.5085605 1 237 3.1578713 2 + 92 2.5371831 1 238 3.2023628 2 + 93 2.5690859 1 239 3.2490832 2 + 94 2.7231780 1 240 3.2839817 2 + 95 2.7397276 1 241 3.3396568 2 + 96 2.7580041 1 242 3.3701421 2 + 97 2.8143654 1 243 3.3781882 2 + 98 2.8968792 1 244 3.4442227 2 + 99 2.9292215 1 245 3.4521252 2 + 100 2.9303364 1 246 3.5466058 2 + 101 2.9500075 1 247 3.7222096 2 + 102 2.9767389 1 248 3.8440994 2 + 103 3.0815390 1 249 3.9404862 2 + 104 3.0907027 1 250 3.9472760 2 + 105 3.1578713 1 251 4.0244115 2 + 106 3.2023628 1 252 4.0991333 2 + 107 3.2219897 1 253 4.6141761 2 + 108 3.2639781 1 254 4.6235805 2 + 109 3.2839817 1 255 4.6594752 2 + 110 3.3396568 1 256 4.6831050 2 + 111 3.3701421 1 257 4.9269501 2 + 112 3.3781882 1 258 4.9975918 2 + 113 3.3875164 1 259 5.4746289 2 + 114 3.4521252 1 260 5.5229610 2 + 115 3.4786302 1 261 5.5250266 2 + 116 3.5466058 1 262 5.5251186 2 + 117 3.6357718 1 263 5.5261735 2 + 118 3.7222096 1 264 5.8596719 2 + 119 3.8190875 1 265 5.9010403 2 + 120 3.8440994 1 266 5.9219320 2 + 121 3.8480648 1 267 5.9361681 2 + 122 3.9404862 1 268 6.0931194 2 + 123 3.9472760 1 269 6.7517175 2 + 124 4.0440719 1 270 6.7522505 2 + 125 4.0991333 1 271 6.7598671 2 + 126 4.1309485 1 272 6.7705150 2 + 127 4.6141761 1 273 6.7749588 2 + 128 4.6235805 1 274 6.8178498 2 + 129 4.6258269 1 275 6.8325464 2 + 130 4.6594752 1 276 6.8857444 2 + 131 4.7554934 1 277 7.0078377 2 + 132 4.8653363 1 278 7.2653870 2 + 133 4.9269501 1 279 7.2858215 2 + 134 4.9975918 1 280 7.2947549 2 + 135 5.0244361 1 281 7.2993564 2 + 136 5.2369216 1 282 7.4940606 2 + 137 5.4746289 1 283 7.9748897 2 + 138 5.5245292 1 284 8.9706809 2 + 139 5.5251186 1 285 9.0401309 2 + 140 5.5259518 1 286 9.0759567 2 + 141 5.5261735 1 287 9.2195004 2 + 142 5.8596719 1 288 9.6076155 2 + 143 5.9209471 1 289 9.8327706 2 + 144 5.9219320 1 290 9.9368836 2 + 145 5.9361681 1 291 14.6111540 2 + 146 6.0931194 1 +------------------------------------------------------------------------ + -1.5061930716418053 -1.5045724230430026 -1.5043802358657672 -0.84012109611009356 -0.80587146054392522 -0.80133763664100455 -0.70751015046522903 -0.66214900118669717 -0.64684119216682134 -0.64095645244650712 -0.63366138417414986 -0.61929889092415968 -0.60094877659784773 -0.49125996846257025 -0.33780186572993376 -1.5045724230437845 -0.80587146054443626 -0.66214900118670050 -0.64684119216662594 -0.63700576775560458 -0.63366138417422380 -0.61929889092405144 -0.49125996846290926 -0.33780186572821030 2.1981512643931424E-002 7.7052089934502896E-002 0.10223211217359837 0.11385722323562854 0.12464334868318511 0.15183056364522760 0.19572604705628285 0.24660146031587032 0.28115900205068667 0.33504374890546523 0.35355641263159293 0.37026908593241320 0.37135210383559086 0.43717637509177670 0.44346775279002565 0.48505537728466502 0.51903332340137753 0.52411311207616218 0.56270477515613682 0.56640403657219207 0.64291918899351541 0.67248995425602087 0.69627119131896908 0.71197372623072386 0.73063998303256650 0.76289509373482245 0.76565940852011716 0.81623146908307964 0.85774217432596334 0.85838169980593559 0.88660516703723546 0.93507136288545734 0.95143428291383958 0.97108322633750233 1.0179577979006860 1.0337159968074279 1.0963252796172942 1.1216916166536255 1.1287491097435907 1.2363362738227817 1.2380328394530302 1.3163254802011986 1.3734554829983456 1.4180136276464552 1.4650724268951059 1.4684664777104051 1.5001134635739020 1.5128184784107781 1.6466198143419999 1.7518663185241912 1.7909038485853794 1.8456811941365490 1.8752377702069971 1.9104466153193860 1.9244419539197593 2.1824083515270329 2.2399460853532598 2.2436794773622597 2.2675433705440873 2.3020955024939487 2.3337494601796651 2.3514625171923287 2.4225329576150840 2.4349766826239532 2.4641764803265711 2.4718039402740803 2.5085605003490010 2.5371831371934985 2.5690859284812730 2.7231780457372960 2.7397276414563136 2.7580041241861912 2.8143653821882681 2.8968792030494193 2.9292215049786972 2.9303363823129365 2.9500075328339754 2.9767388580322041 3.0815389736462406 3.0907027415518562 3.1578712883981375 3.2023627584765828 3.2219897279765708 3.2639781387536977 3.2839817382645626 3.3396568462474905 3.3701420627065897 3.3781882389209530 3.3875164266730113 3.4521251577434913 3.4786301863557330 3.5466058284990414 3.6357717617003753 3.7222096041549193 3.8190874786477345 3.8440993845926070 3.8480647750110704 3.9404862260660001 3.9472760312192414 4.0440718555295563 4.0991332893110641 4.1309484545271298 4.6141760690468931 4.6235804599074219 4.6258269179655738 4.6594752060561833 4.7554934378098759 4.8653362862955492 4.9269501152789186 4.9975918394841896 5.0244360699569439 5.2369216236344140 5.4746288635076468 5.5245292060797553 5.5251186382772675 5.5259517680298424 5.5261734530824391 5.8596718864122863 5.9209471276001180 5.9219320164196114 5.9361680865417812 6.0931193566537907 6.0935876858282070 6.7517175463314896 6.7598670614191150 6.7639007227580192 6.7705149502615756 6.7749588079744747 6.7865193745436079 6.8325464370372488 6.8857444199585229 6.9515473599277842 6.9784778080781340 7.0078376506316244 7.2653869639598510 7.2732881201714514 7.2858214827933443 7.2993563973696229 7.4940606198940909 7.4940804131865431 7.5128901371756385 7.9358861070931512 7.9748897019490759 8.1409699799692241 9.0270498488416244 9.0401309390058540 9.0759566623156331 9.1460141807655457 9.2195003631695176 9.6076154973622980 9.9368835976962053 10.058724274402111 10.200272579696946 14.611154019689574 14.653331777733444 14.860219500642778 0.10223211216981037 0.11385722323481780 0.13862776095293844 0.15183056364500630 0.19572604705403052 0.33504374880881788 0.37135210383565836 0.44346775273628153 0.48505537731004500 0.51903332339975861 0.52854306529386808 0.56270477515803929 0.64291918871171438 0.69627119123306225 0.76565940850249103 0.81623146909569044 0.82067113674548531 0.85774217433257194 0.88660516703215475 0.90133727373918537 0.95143428290751542 0.97108322634416433 1.0179577977913237 1.0963252796377998 1.1216916166379038 1.1616346571376506 1.2363362726619669 1.3734554829306587 1.4650724269148745 1.4684664777045227 1.6466198143235602 1.7751507530554749 1.7909038485865747 1.8456811941379494 1.8752377702073606 1.9244419539122113 2.1787784202197673 2.1824083513587564 2.2436794773322828 2.3020955025029179 2.3514625172009689 2.3912148850993082 2.4349766826022052 2.4641764803166666 2.5085605003319471 2.5690859282910004 2.7231780457048052 2.7580041240676372 2.7580112406325634 2.8543759870918413 2.8968792030474346 2.9240798226818412 2.9292215049696089 2.9767388580722858 3.0907027415514396 3.1061099647773314 3.1578712884007771 3.2023627584510024 3.2490832012010631 3.2839817382492940 3.3396568462577472 3.3701420625722172 3.3781882388984368 3.4442227107377223 3.4521251577264036 3.5466058284473130 3.7222096027439195 3.8440993844240685 3.9404862260443934 3.9472760312063020 4.0244114583595927 4.0991332893192505 4.6141760690119664 4.6235804599051029 4.6594752060401641 4.6831049847671702 4.9269501147956349 4.9975918394694796 5.4746288634423319 5.5229610343783531 5.5250265712737567 5.5251186382775455 5.5261734530824720 5.8596718864090462 5.9010402850649042 5.9219320164188538 5.9361680865396966 6.0931193565775708 6.7517175463311814 6.7522505316513612 6.7598670614193077 6.7705149502612176 6.7749588079665513 6.8178498355760935 6.8325464370398716 6.8857444199596429 7.0078376505658753 7.2653869639586697 7.2858214827914365 7.2947549467534740 7.2993563973559796 7.4940606198937978 7.9748897018537246 8.9706808540584824 9.0401309390018856 9.0759566623146597 9.2195003630994314 9.6076154973605270 9.8327705876054914 9.9368835976158660 14.611154019586275 + @CHECKOUT-I, Total execution time (CPU/WALL): 2421.97/ 663.80 seconds. +--executable xvtran finished with status 0 in 664.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320356658 + PPPH 114783789 + PPHH 10286619 + PHPH 5383822 + PHHH 965213 + HHHH 22875 + + TOTAL 451798976 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.348074355523 a.u. + E2(AA) = -0.311717445502 a.u. + E2(AB) = -1.468802613093 a.u. + E2(TOT) = -2.092237504097 a.u. + Total MP2 energy = -1715.440311859621 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07956 [ 24 24 184 184]-0.07956 [ 24 15 184 30]-0.05579 +[ 15 24 30 184]-0.05579 [ 23 15 182 30]-0.04524 [ 15 23 30 182]-0.04524 +[ 24 14 184 28]-0.04524 [ 14 24 28 184]-0.04524 [ 23 23 182 182]-0.04233 +[ 14 14 28 28]-0.04233 [ 14 15 28 30]-0.04119 [ 15 14 30 28]-0.04119 +[ 24 23 184 182]-0.04119 [ 23 24 182 184]-0.04119 [ 23 14 182 28]-0.03501 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7095974588. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 79.75/ 70.09 seconds. +--executable xintprc finished with status 0 in 70.57 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.092237504097 a.u. + The total correlation energy is -1.702212767888 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.91861083E-01. + Largest element of DIIS residual : 0.91861083E-01. + The total correlation energy is -2.038695667694 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85347175E-01. + Largest element of DIIS residual : 0.20145474E-01. + The total correlation energy is -1.899945284961 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36414953E-01. + Largest element of DIIS residual : 0.16588764E-01. + The total correlation energy is -1.902308872505 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10929313E-01. + Largest element of DIIS residual : 0.77119859E-02. + The total correlation energy is -1.920910193354 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39561726E-02. + Largest element of DIIS residual : 0.35900687E-02. + The total correlation energy is -1.922368001640 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36368036E-02. + Largest element of DIIS residual : 0.25318594E-02. + The total correlation energy is -1.923038634165 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14649220E-02. + Largest element of DIIS residual : -0.80912298E-03. + The total correlation energy is -1.924768823779 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.75787845E-03. + Largest element of DIIS residual : 0.31341991E-03. + The total correlation energy is -1.924324523425 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24472599E-03. + Largest element of DIIS residual : 0.15277444E-03. + The total correlation energy is -1.924235810892 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14353885E-03. + Largest element of DIIS residual : 0.11130993E-03. + The total correlation energy is -1.924373183649 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.67715675E-04. + Largest element of DIIS residual : 0.63246614E-04. + The total correlation energy is -1.924288153547 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.45892355E-04. + Largest element of DIIS residual : 0.29040120E-04. + The total correlation energy is -1.924332024041 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19644774E-04. + Largest element of DIIS residual : 0.16952846E-04. + The total correlation energy is -1.924341243608 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11465089E-04. + Largest element of DIIS residual : 0.79379309E-05. + The total correlation energy is -1.924332472714 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.99893923E-05. + Largest element of DIIS residual : 0.65964924E-05. + The total correlation energy is -1.924335933664 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.43135004E-05. + Largest element of DIIS residual : -0.18258152E-05. + The total correlation energy is -1.924339417922 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.26451266E-05. + Largest element of DIIS residual : -0.13866171E-05. + The total correlation energy is -1.924336463748 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.14287219E-05. + Largest element of DIIS residual : 0.11857540E-05. + The total correlation energy is -1.924338427205 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.90092838E-06. + Largest element of DIIS residual : -0.97913578E-06. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.924338022597 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 182 ] 0.10480 [ 14 28 ] 0.10480 [ 13 33 ] 0.08153 +[ 13 25 ]-0.06879 [ 14 27 ]-0.06724 [ 23 181 ]-0.06724 +[ 13 38 ] 0.06004 [ 18 182 ]-0.05799 [ 8 28 ]-0.05799 +[ 13 32 ] 0.04778 [ 20 183 ] 0.04549 [ 13 29 ] 0.04528 +[ 10 33 ] 0.04358 [ 13 35 ]-0.03954 [ 13 36 ] 0.03735 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2971906795. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05816 [ 24 24 184 184]-0.05816 [ 23 23 182 182]-0.03997 +[ 14 14 28 28]-0.03997 [ 23 15 182 30]-0.02951 [ 15 23 30 182]-0.02951 +[ 24 14 184 28]-0.02951 [ 14 24 28 184]-0.02951 [ 24 15 184 30]-0.02868 +[ 15 24 30 184]-0.02868 [ 23 14 182 28]-0.02711 [ 14 23 28 182]-0.02711 +[ 20 20 183 183]-0.02669 [ 8 8 31 31]-0.02540 [ 18 18 185 185]-0.02540 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6889596439. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.092237504097 -1715.440311859621 DIIS + 1 -1.702212767888 -1715.050287123412 DIIS + 2 -2.038695667694 -1715.386770023217 DIIS + 3 -1.899945284961 -1715.248019640484 DIIS + 4 -1.902308872505 -1715.250383228028 DIIS + 5 -1.920910193354 -1715.268984548877 DIIS + 6 -1.922368001640 -1715.270442357163 DIIS + 7 -1.923038634165 -1715.271112989688 DIIS + 8 -1.924768823779 -1715.272843179302 DIIS + 9 -1.924324523425 -1715.272398878948 DIIS + 10 -1.924235810892 -1715.272310166415 DIIS + 11 -1.924373183649 -1715.272447539172 DIIS + 12 -1.924288153547 -1715.272362509070 DIIS + 13 -1.924332024041 -1715.272406379564 DIIS + 14 -1.924341243608 -1715.272415599131 DIIS + 15 -1.924332472714 -1715.272406828238 DIIS + 16 -1.924335933664 -1715.272410289187 DIIS + 17 -1.924339417922 -1715.272413773446 DIIS + 18 -1.924336463748 -1715.272410819271 DIIS + 19 -1.924338022597 -1715.272412378119 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272412378119 + E(CCSD + T(CCSD)) = -1715.435445514005 + E(CCSD(T)) = -1715.403218195340 + @CHECKOUT-I, Total execution time (CPU/WALL): 308133.48/ 11262.58 seconds. +--executable xvcc finished with status 0 in 11262.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.59398855E-01. + Largest element of DIIS residual : -0.59398855E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59037632E-01. + Largest element of DIIS residual : 0.65447413E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66906470E-02. + Largest element of DIIS residual : 0.27435608E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15279981E-02. + Largest element of DIIS residual : -0.16917410E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.68949370E-03. + Largest element of DIIS residual : 0.54912439E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51553789E-03. + Largest element of DIIS residual : -0.42478034E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16877030E-03. + Largest element of DIIS residual : 0.12042588E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10790777E-03. + Largest element of DIIS residual : -0.74409072E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.36048893E-04. + Largest element of DIIS residual : -0.39833037E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25155146E-04. + Largest element of DIIS residual : -0.21602126E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16902483E-04. + Largest element of DIIS residual : -0.11553908E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.68147610E-05. + Largest element of DIIS residual : -0.35797299E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.42996198E-05. + Largest element of DIIS residual : -0.35630561E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.20704513E-05. + Largest element of DIIS residual : 0.20202316E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14052457E-05. + Largest element of DIIS residual : -0.13722037E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.98044965E-06. + Largest element of DIIS residual : 0.68851863E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 7941.98/ 528.36 seconds. +--executable xlambda finished with status 0 in 528.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.348074355523067 0.0000000000D+00 + + + calling reload -8956052363005 -8956052363313 -8956052243371 -8956052148507 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000625 + E(SCF)= -1713.348074355523067 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3426646315 -7111.4954460648 A1 A' (1) + 2 2 -31.9198508322 -868.5832990671 A1 A' (1) + 3 3 -27.4047727787 -745.7217790714 A1 A' (1) + 4 4 -27.3950240117 -745.4565016349 E A' (1) + 5 185 -27.3950240117 -745.4565016349 E A'' (2) + 6 5 -20.6603001837 -562.1953494566 A1 A' (1) + 7 6 -20.6584575163 -562.1452079289 A' (1) + 8 7 -20.6584573948 -562.1452046224 A' (1) + 9 186 -20.6584573948 -562.1452046224 A'' (2) + 10 8 -11.3847124991 -309.7937767123 A1 A' (1) + 11 9 -11.3846403323 -309.7918129533 A' (1) + 12 187 -11.3846387547 -309.7917700239 A'' (2) + 13 10 -11.3846387547 -309.7917700239 A' (1) + 14 11 -4.1214180561 -112.1494868766 A1 A' (1) + 15 12 -2.7099139654 -73.7405078925 A1 A' (1) + 16 13 -2.6992352850 -73.4499262261 E A' (1) + 17 188 -2.6992352850 -73.4499262261 E A'' (2) + 18 14 -1.5061930716 -40.9855971469 A1 A' (1) + 19 189 -1.5045724230 -40.9414970565 E A'' (2) + 20 15 -1.5045724230 -40.9414970565 E A' (1) + 21 16 -1.5043802359 -40.9362673775 A1 A' (1) + 22 17 -0.8401210961 -22.8608572487 A1 A' (1) + 23 190 -0.8058714605 -21.9288772840 E A'' (2) + 24 18 -0.8058714605 -21.9288772840 E A' (1) + 25 19 -0.8013376366 -21.8055056635 A1 A' (1) + 26 20 -0.7075101505 -19.2523299637 A1 A' (1) + 27 191 -0.6621490012 -18.0179903392 E A'' (2) + 28 21 -0.6621490012 -18.0179903392 E A' (1) + 29 22 -0.6468411922 -17.6014436790 E A' (1) + 30 192 -0.6468411922 -17.6014436790 E A'' (2) + 31 23 -0.6409564524 -17.4413117702 A1 A' (1) + 32 193 -0.6370057678 -17.3338081744 A2 A'' (2) + 33 194 -0.6336613842 -17.2428028705 E A'' (2) + 34 24 -0.6336613842 -17.2428028705 E A' (1) + 35 25 -0.6192988909 -16.8519795601 E A' (1) + 36 195 -0.6192988909 -16.8519795601 E A'' (2) + 37 26 -0.6009487766 -16.3526475638 A1 A' (1) + 38 196 -0.4912599685 -13.3678633509 E A'' (2) + 39 27 -0.4912599685 -13.3678633509 E A' (1) + 40 28 -0.3378018657 -9.1920560816 E A' (1) + 41 197 -0.3378018657 -9.1920560816 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0219815126 0.5981473683 A1 A' (1) + 43 30 0.0770520899 2.0966939610 A1 A' (1) + 44 198 0.1022321122 2.7818772000 E A'' (2) + 45 31 0.1022321122 2.7818772001 E A' (1) + 46 199 0.1138572232 3.0982125543 E A'' (2) + 47 32 0.1138572232 3.0982125543 E A' (1) + 48 33 0.1246433487 3.3917179493 A1 A' (1) + 49 200 0.1386277610 3.7722531532 A2 A'' (2) + 50 201 0.1518305636 4.1315196792 E A'' (2) + 51 34 0.1518305636 4.1315196792 E A' (1) + 52 202 0.1957260471 5.3259765078 E A'' (2) + 53 35 0.1957260471 5.3259765078 E A' (1) + 54 36 0.2466014603 6.7103668837 A1 A' (1) + 55 37 0.2811590021 7.6507254012 A1 A' (1) + 56 203 0.3350437488 9.1170039046 E A'' (2) + 57 38 0.3350437489 9.1170039072 E A' (1) + 58 39 0.3535564126 9.6207590976 A1 A' (1) + 59 40 0.3702690859 10.0755340585 A1 A' (1) + 60 41 0.3713521038 10.1050044739 E A' (1) + 61 204 0.3713521038 10.1050044739 E A'' (2) + 62 42 0.4371763751 11.8961739560 A1 A' (1) + 63 205 0.4434677527 12.0673710452 E A'' (2) + 64 43 0.4434677528 12.0673710467 E A' (1) + 65 44 0.4850553773 13.1990278415 E A' (1) + 66 206 0.4850553773 13.1990278422 E A'' (2) + 67 207 0.5190333234 14.1236147604 E A'' (2) + 68 45 0.5190333234 14.1236147605 E A' (1) + 69 46 0.5241131121 14.2618428377 A1 A' (1) + 70 208 0.5285430653 14.3823879931 A2 A'' (2) + 71 47 0.5627047752 15.3119753778 E A' (1) + 72 209 0.5627047752 15.3119753778 E A'' (2) + 73 48 0.5664040366 15.4126373985 A1 A' (1) + 74 210 0.6429191887 17.4947205393 E A'' (2) + 75 49 0.6429191890 17.4947205469 E A' (1) + 76 50 0.6724899543 18.2993819779 A1 A' (1) + 77 211 0.6962711912 18.9465023350 E A'' (2) + 78 51 0.6962711913 18.9465023374 E A' (1) + 79 52 0.7119737262 19.3737900352 A1 A' (1) + 80 53 0.7306399830 19.8817247057 A1 A' (1) + 81 54 0.7628950937 20.7594308896 A1 A' (1) + 82 212 0.7656594085 20.8346517186 E A'' (2) + 83 55 0.7656594085 20.8346517191 E A' (1) + 84 56 0.8162314691 22.2107874484 E A' (1) + 85 213 0.8162314691 22.2107874487 E A'' (2) + 86 214 0.8206711367 22.3315969473 A2 A'' (2) + 87 57 0.8577421743 23.3403511639 E A' (1) + 88 215 0.8577421743 23.3403511641 E A'' (2) + 89 58 0.8583816998 23.3577535370 A1 A' (1) + 90 216 0.8866051670 24.1257531245 E A'' (2) + 91 59 0.8866051670 24.1257531247 E A' (1) + 92 217 0.9013372737 24.5266341284 A2 A'' (2) + 93 60 0.9350713629 25.4445853618 A1 A' (1) + 94 218 0.9514342829 25.8898430521 E A'' (2) + 95 61 0.9514342829 25.8898430523 E A' (1) + 96 62 0.9710832263 26.4245179852 E A' (1) + 97 219 0.9710832263 26.4245179854 E A'' (2) + 98 220 1.0179577978 27.7000399207 E A'' (2) + 99 63 1.0179577979 27.7000399237 E A' (1) + 100 64 1.0337159968 28.1288423158 A1 A' (1) + 101 65 1.0963252796 29.8325275148 E A' (1) + 102 221 1.0963252796 29.8325275153 E A'' (2) + 103 222 1.1216916166 30.5227806369 E A'' (2) + 104 66 1.1216916167 30.5227806373 E A' (1) + 105 67 1.1287491097 30.7148247876 A1 A' (1) + 106 223 1.1616346571 31.6096860261 A2 A'' (2) + 107 224 1.2363362727 33.6424203267 E A'' (2) + 108 68 1.2363362738 33.6424203583 E A' (1) + 109 69 1.2380328395 33.6885862561 A1 A' (1) + 110 70 1.3163254802 35.8190373209 A1 A' (1) + 111 225 1.3734554829 37.3736237289 E A'' (2) + 112 71 1.3734554830 37.3736237307 E A' (1) + 113 72 1.4180136276 38.5861124883 A1 A' (1) + 114 73 1.4650724269 39.8666475170 E A' (1) + 115 226 1.4650724269 39.8666475175 E A'' (2) + 116 227 1.4684664777 39.9590043349 E A'' (2) + 117 74 1.4684664777 39.9590043350 E A' (1) + 118 75 1.5001134636 40.8201626008 A1 A' (1) + 119 76 1.5128184784 41.1658836306 A1 A' (1) + 120 228 1.6466198143 44.8068030816 E A'' (2) + 121 77 1.6466198143 44.8068030821 E A' (1) + 122 78 1.7518663185 47.6707060589 A1 A' (1) + 123 229 1.7751507531 48.3043077342 A2 A'' (2) + 124 79 1.7909038486 48.7329712564 E A' (1) + 125 230 1.7909038486 48.7329712564 E A'' (2) + 126 80 1.8456811941 50.2235386078 E A' (1) + 127 231 1.8456811941 50.2235386079 E A'' (2) + 128 81 1.8752377702 51.0278139313 E A' (1) + 129 232 1.8752377702 51.0278139313 E A'' (2) + 130 82 1.9104466153 51.9858953147 A1 A' (1) + 131 233 1.9244419539 52.3667278390 E A'' (2) + 132 83 1.9244419539 52.3667278392 E A' (1) + 133 234 2.1787784202 59.2875749362 A2 A'' (2) + 134 235 2.1824083514 59.3863503842 E A'' (2) + 135 84 2.1824083515 59.3863503888 E A' (1) + 136 85 2.2399460854 60.9520317239 A1 A' (1) + 137 236 2.2436794773 61.0536224844 E A'' (2) + 138 86 2.2436794774 61.0536224852 E A' (1) + 139 87 2.2675433705 61.7029920320 A1 A' (1) + 140 88 2.3020955025 62.6432033418 E A' (1) + 141 237 2.3020955025 62.6432033420 E A'' (2) + 142 89 2.3337494602 63.5045513205 A1 A' (1) + 143 90 2.3514625172 63.9865481060 E A' (1) + 144 238 2.3514625172 63.9865481063 E A'' (2) + 145 239 2.3912148851 65.0682650302 A2 A'' (2) + 146 91 2.4225329576 65.9204731088 A1 A' (1) + 147 240 2.4349766826 66.2590840803 E A'' (2) + 148 92 2.4349766826 66.2590840809 E A' (1) + 149 241 2.4641764803 67.0536509712 E A'' (2) + 150 93 2.4641764803 67.0536509714 E A' (1) + 151 94 2.4718039403 67.2612047084 A1 A' (1) + 152 242 2.5085605003 68.2614015566 E A'' (2) + 153 95 2.5085605003 68.2614015571 E A' (1) + 154 96 2.5371831372 69.0402631022 A1 A' (1) + 155 243 2.5690859283 69.9083821823 E A'' (2) + 156 97 2.5690859285 69.9083821874 E A' (1) + 157 244 2.7231780457 74.1014418681 E A'' (2) + 158 98 2.7231780457 74.1014418690 E A' (1) + 159 99 2.7397276415 74.5517792632 A1 A' (1) + 160 245 2.7580041241 75.0491076388 A'' (2) + 161 100 2.7580041242 75.0491076420 A' (1) + 162 246 2.7580112406 75.0493012904 A'' (2) + 163 101 2.8143653822 76.5827754424 A1 A' (1) + 164 247 2.8543759871 77.6715193525 A2 A'' (2) + 165 248 2.8968792030 78.8280906576 E A'' (2) + 166 102 2.8968792030 78.8280906577 E A' (1) + 167 249 2.9240798227 79.5682571472 A2 A'' (2) + 168 250 2.9292215050 79.7081694353 E A'' (2) + 169 103 2.9292215050 79.7081694355 E A' (1) + 170 104 2.9303363823 79.7385067901 A1 A' (1) + 171 105 2.9500075328 80.2737860088 A1 A' (1) + 172 106 2.9767388580 81.0011823476 E A' (1) + 173 251 2.9767388581 81.0011823487 E A'' (2) + 174 107 3.0815389736 83.8529384739 A1 A' (1) + 175 252 3.0907027416 84.1022972758 E A'' (2) + 176 108 3.0907027416 84.1022972758 E A' (1) + 177 253 3.1061099648 84.5215491341 A2 A'' (2) + 178 109 3.1578712884 85.9300463565 E A' (1) + 179 254 3.1578712884 85.9300463565 E A'' (2) + 180 255 3.2023627585 87.1407208061 E A'' (2) + 181 110 3.2023627585 87.1407208068 E A' (1) + 182 111 3.2219897280 87.6747977988 A1 A' (1) + 183 256 3.2490832012 88.4120486864 A2 A'' (2) + 184 112 3.2639781388 88.8173605428 A1 A' (1) + 185 257 3.2839817382 89.3616861581 E A'' (2) + 186 113 3.2839817383 89.3616861585 E A' (1) + 187 114 3.3396568462 90.8766828677 E A' (1) + 188 258 3.3396568463 90.8766828680 E A'' (2) + 189 259 3.3701420626 91.7062277771 E A'' (2) + 190 115 3.3701420627 91.7062277808 E A' (1) + 191 260 3.3781882389 91.9251753660 E A'' (2) + 192 116 3.3781882389 91.9251753666 E A' (1) + 193 117 3.3875164267 92.1790082600 A1 A' (1) + 194 261 3.4442227107 93.7220646969 A2 A'' (2) + 195 262 3.4521251577 93.9371012117 E A'' (2) + 196 118 3.4521251577 93.9371012121 E A' (1) + 197 119 3.4786301864 94.6583397077 A1 A' (1) + 198 263 3.5466058284 96.5080509666 E A'' (2) + 199 120 3.5466058285 96.5080509680 E A' (1) + 200 121 3.6357717617 98.9343793625 A1 A' (1) + 201 264 3.7222096027 101.2864725954 E A'' (2) + 202 122 3.7222096042 101.2864726338 E A' (1) + 203 123 3.8190874786 103.9226536196 A1 A' (1) + 204 265 3.8440993844 104.6032621773 E A'' (2) + 205 124 3.8440993846 104.6032621819 E A' (1) + 206 125 3.8480647750 104.7111659409 A1 A' (1) + 207 266 3.9404862260 107.2260814793 E A'' (2) + 208 126 3.9404862261 107.2260814799 E A' (1) + 209 267 3.9472760312 107.4108414708 E A'' (2) + 210 127 3.9472760312 107.4108414711 E A' (1) + 211 268 4.0244114584 109.5098031528 A2 A'' (2) + 212 128 4.0440718555 110.0447897580 A1 A' (1) + 213 129 4.0991332893 111.5430875431 E A' (1) + 214 269 4.0991332893 111.5430875434 E A'' (2) + 215 130 4.1309484545 112.4088222018 A1 A' (1) + 216 270 4.6141760690 125.5581140890 E A'' (2) + 217 131 4.6141760690 125.5581140899 E A' (1) + 218 271 4.6235804599 125.8140205752 E A'' (2) + 219 132 4.6235804599 125.8140205753 E A' (1) + 220 133 4.6258269180 125.8751498068 A1 A' (1) + 221 272 4.6594752060 126.7907662744 E A'' (2) + 222 134 4.6594752061 126.7907662748 E A' (1) + 223 273 4.6831049848 127.4337652430 A2 A'' (2) + 224 135 4.7554934378 129.4035551924 A1 A' (1) + 225 136 4.8653362863 132.3925310563 A1 A' (1) + 226 274 4.9269501148 134.0691285664 E A'' (2) + 227 137 4.9269501153 134.0691285795 E A' (1) + 228 275 4.9975918395 135.9913876205 E A'' (2) + 229 138 4.9975918395 135.9913876209 E A' (1) + 230 139 5.0244360700 136.7218562684 A1 A' (1) + 231 140 5.2369216236 142.5038821365 A1 A' (1) + 232 276 5.4746288634 148.9722249758 E A'' (2) + 233 141 5.4746288635 148.9722249776 E A' (1) + 234 277 5.5229610344 150.2874102097 A2 A'' (2) + 235 142 5.5245292061 150.3300823311 A1 A' (1) + 236 278 5.5250265713 150.3436163261 A2 A'' (2) + 237 143 5.5251186383 150.3461215966 E A' (1) + 238 279 5.5251186383 150.3461215967 E A'' (2) + 239 144 5.5259517680 150.3687922098 A1 A' (1) + 240 145 5.5261734531 150.3748245667 E A' (1) + 241 280 5.5261734531 150.3748245667 E A'' (2) + 242 281 5.8596718864 159.4497782993 E A'' (2) + 243 146 5.8596718864 159.4497782994 E A' (1) + 244 282 5.9010402851 160.5754696557 A2 A'' (2) + 245 147 5.9209471276 161.1171623803 A1 A' (1) + 246 283 5.9219320164 161.1439625675 E A'' (2) + 247 148 5.9219320164 161.1439625675 E A' (1) + 248 284 5.9361680865 161.5313457297 E A'' (2) + 249 149 5.9361680865 161.5313457297 E A' (1) + 250 285 6.0931193566 165.8022069138 E A'' (2) + 251 150 6.0931193567 165.8022069159 E A' (1) + 252 151 6.0935876858 165.8149508006 A1 A' (1) + 253 286 6.7517175463 183.7235747617 E A'' (2) + 254 152 6.7517175463 183.7235747617 E A' (1) + 255 287 6.7522505317 183.7380780296 A2 A'' (2) + 256 153 6.7598670614 183.9453343413 E A' (1) + 257 288 6.7598670614 183.9453343413 E A'' (2) + 258 154 6.7639007228 184.0550958465 A1 A' (1) + 259 289 6.7705149503 184.2350781270 E A'' (2) + 260 155 6.7705149503 184.2350781270 E A' (1) + 261 290 6.7749588080 184.3560016428 E A'' (2) + 262 156 6.7749588080 184.3560016430 E A' (1) + 263 157 6.7865193745 184.6705806522 A1 A' (1) + 264 291 6.8178498356 185.5231258395 A2 A'' (2) + 265 158 6.8325464370 185.9230406965 E A' (1) + 266 292 6.8325464370 185.9230406966 E A'' (2) + 267 159 6.8857444200 187.3706314059 E A' (1) + 268 293 6.8857444200 187.3706314059 E A'' (2) + 269 160 6.9515473599 189.1612204343 A1 A' (1) + 270 161 6.9784778081 189.8940351840 A1 A' (1) + 271 294 7.0078376506 190.6929571145 E A'' (2) + 272 162 7.0078376506 190.6929571163 E A' (1) + 273 295 7.2653869640 197.7012302256 E A'' (2) + 274 163 7.2653869640 197.7012302257 E A' (1) + 275 164 7.2732881202 197.9162316167 A1 A' (1) + 276 296 7.2858214828 198.2572817522 E A'' (2) + 277 165 7.2858214828 198.2572817522 E A' (1) + 278 297 7.2947549468 198.5003736652 A2 A'' (2) + 279 298 7.2993563974 198.6255855017 E A'' (2) + 280 166 7.2993563974 198.6255855021 E A' (1) + 281 299 7.4940606199 203.9237567508 E A'' (2) + 282 167 7.4940606199 203.9237567508 E A' (1) + 283 168 7.4940804132 203.9242953536 A1 A' (1) + 284 169 7.5128901372 204.4361339648 A1 A' (1) + 285 170 7.9358861071 215.9464394788 A1 A' (1) + 286 300 7.9748897019 217.0077812499 E A'' (2) + 287 171 7.9748897019 217.0077812524 E A' (1) + 288 172 8.1409699800 221.5270553728 A1 A' (1) + 289 301 8.9706808541 244.1046360788 A2 A'' (2) + 290 173 9.0270498488 245.6385144077 A1 A' (1) + 291 302 9.0401309390 245.9944689674 E A'' (2) + 292 174 9.0401309390 245.9944689675 E A' (1) + 293 303 9.0759566623 246.9693364600 E A'' (2) + 294 175 9.0759566623 246.9693364601 E A' (1) + 295 176 9.1460141808 248.8756984546 A1 A' (1) + 296 304 9.2195003631 250.8753591367 E A'' (2) + 297 177 9.2195003632 250.8753591386 E A' (1) + 298 305 9.6076154974 261.4365088585 E A'' (2) + 299 178 9.6076154974 261.4365088585 E A' (1) + 300 306 9.8327705876 267.5632903436 A2 A'' (2) + 301 307 9.9368835976 270.3963493759 E A'' (2) + 302 179 9.9368835977 270.3963493781 E A' (1) + 303 180 10.0587242744 273.7118027456 A1 A' (1) + 304 181 10.2002725797 277.5635279506 A1 A' (1) + 305 308 14.6111540196 397.5897139434 E A'' (2) + 306 182 14.6111540197 397.5897139462 E A' (1) + 307 183 14.6533317777 398.7374290913 A1 A' (1) + 308 184 14.8602195006 404.3671302401 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 21.08/ 8.89 seconds. +--executable xvscf finished with status 0 in 8.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150117246 AO integrals were read. + 174862885 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112674208 AO integrals were read. + 131894526 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218640061 AO integrals were read. + 260266455 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3426646 1 155 5.5245292 1 + 2 -31.9198508 1 156 5.5251186 1 + 3 -27.4047728 1 157 5.5259518 1 + 4 -27.3950240 1 158 5.5261735 1 + 5 -20.6603002 1 159 5.8596719 1 + 6 -20.6584575 1 160 5.9209471 1 + 7 -20.6584574 1 161 5.9219320 1 + 8 -11.3847125 1 162 5.9361681 1 + 9 -11.3846403 1 163 6.0931194 1 + 10 -11.3846388 1 164 6.0935877 1 + 11 -4.1214181 1 165 6.7517175 1 + 12 -2.7099140 1 166 6.7598671 1 + 13 -2.6992353 1 167 6.7639007 1 + 14 -1.5061931 1 168 6.7705150 1 + 15 -1.5045724 1 169 6.7749588 1 + 16 -1.5043802 1 170 6.7865194 1 + 17 -0.8401211 1 171 6.8325464 1 + 18 -0.8058715 1 172 6.8857444 1 + 19 -0.8013376 1 173 6.9515474 1 + 20 -0.7075102 1 174 6.9784778 1 + 21 -0.6621490 1 175 7.0078377 1 + 22 -0.6468412 1 176 7.2653870 1 + 23 -0.6409565 1 177 7.2732881 1 + 24 -0.6336614 1 178 7.2858215 1 + 25 -0.6192989 1 179 7.2993564 1 + 26 -0.6009488 1 180 7.4940606 1 + 27 -0.4912600 1 181 7.4940804 1 + 28 -0.3378019 1 182 7.5128901 1 + 29 -27.3950240 2 183 7.9358861 1 + 30 -20.6584574 2 184 7.9748897 1 + 31 -11.3846388 2 185 8.1409700 1 + 32 -2.6992353 2 186 9.0270498 1 + 33 -1.5045724 2 187 9.0401309 1 + 34 -0.8058715 2 188 9.0759567 1 + 35 -0.6621490 2 189 9.1460142 1 + 36 -0.6468412 2 190 9.2195004 1 + 37 -0.6370058 2 191 9.6076155 1 + 38 -0.6336614 2 192 9.9368836 1 + 39 -0.6192989 2 193 10.0587243 1 + 40 -0.4912600 2 194 10.2002726 1 + 41 -0.3378019 2 195 14.6111540 1 + 42 0.0219815 1 196 14.6533318 1 + 43 0.0770521 1 197 14.8602195 1 + 44 0.1022321 1 198 0.1022321 2 + 45 0.1138572 1 199 0.1138572 2 + 46 0.1246433 1 200 0.1386278 2 + 47 0.1518306 1 201 0.1518306 2 + 48 0.1957260 1 202 0.1957260 2 + 49 0.2466015 1 203 0.3350437 2 + 50 0.2811590 1 204 0.3713521 2 + 51 0.3350437 1 205 0.4434678 2 + 52 0.3535564 1 206 0.4850554 2 + 53 0.3702691 1 207 0.5190333 2 + 54 0.3713521 1 208 0.5285431 2 + 55 0.4371764 1 209 0.5627048 2 + 56 0.4434678 1 210 0.6429192 2 + 57 0.4850554 1 211 0.6962712 2 + 58 0.5190333 1 212 0.7656594 2 + 59 0.5241131 1 213 0.8162315 2 + 60 0.5627048 1 214 0.8206711 2 + 61 0.5664040 1 215 0.8577422 2 + 62 0.6429192 1 216 0.8866052 2 + 63 0.6724900 1 217 0.9013373 2 + 64 0.6962712 1 218 0.9514343 2 + 65 0.7119737 1 219 0.9710832 2 + 66 0.7306400 1 220 1.0179578 2 + 67 0.7628951 1 221 1.0963253 2 + 68 0.7656594 1 222 1.1216916 2 + 69 0.8162315 1 223 1.1616347 2 + 70 0.8577422 1 224 1.2363363 2 + 71 0.8583817 1 225 1.3734555 2 + 72 0.8866052 1 226 1.4650724 2 + 73 0.9350714 1 227 1.4684665 2 + 74 0.9514343 1 228 1.6466198 2 + 75 0.9710832 1 229 1.7751508 2 + 76 1.0179578 1 230 1.7909038 2 + 77 1.0337160 1 231 1.8456812 2 + 78 1.0963253 1 232 1.8752378 2 + 79 1.1216916 1 233 1.9244420 2 + 80 1.1287491 1 234 2.1787784 2 + 81 1.2363363 1 235 2.1824084 2 + 82 1.2380328 1 236 2.2436795 2 + 83 1.3163255 1 237 2.3020955 2 + 84 1.3734555 1 238 2.3514625 2 + 85 1.4180136 1 239 2.3912149 2 + 86 1.4650724 1 240 2.4349767 2 + 87 1.4684665 1 241 2.4641765 2 + 88 1.5001135 1 242 2.5085605 2 + 89 1.5128185 1 243 2.5690859 2 + 90 1.6466198 1 244 2.7231780 2 + 91 1.7518663 1 245 2.7580041 2 + 92 1.7909038 1 246 2.7580112 2 + 93 1.8456812 1 247 2.8543760 2 + 94 1.8752378 1 248 2.8968792 2 + 95 1.9104466 1 249 2.9240798 2 + 96 1.9244420 1 250 2.9292215 2 + 97 2.1824084 1 251 2.9767389 2 + 98 2.2399461 1 252 3.0907027 2 + 99 2.2436795 1 253 3.1061100 2 + 100 2.2675434 1 254 3.1578713 2 + 101 2.3020955 1 255 3.2023628 2 + 102 2.3337495 1 256 3.2490832 2 + 103 2.3514625 1 257 3.2839817 2 + 104 2.4225330 1 258 3.3396568 2 + 105 2.4349767 1 259 3.3701421 2 + 106 2.4641765 1 260 3.3781882 2 + 107 2.4718039 1 261 3.4442227 2 + 108 2.5085605 1 262 3.4521252 2 + 109 2.5371831 1 263 3.5466058 2 + 110 2.5690859 1 264 3.7222096 2 + 111 2.7231780 1 265 3.8440994 2 + 112 2.7397276 1 266 3.9404862 2 + 113 2.7580041 1 267 3.9472760 2 + 114 2.8143654 1 268 4.0244115 2 + 115 2.8968792 1 269 4.0991333 2 + 116 2.9292215 1 270 4.6141761 2 + 117 2.9303364 1 271 4.6235805 2 + 118 2.9500075 1 272 4.6594752 2 + 119 2.9767389 1 273 4.6831050 2 + 120 3.0815390 1 274 4.9269501 2 + 121 3.0907027 1 275 4.9975918 2 + 122 3.1578713 1 276 5.4746289 2 + 123 3.2023628 1 277 5.5229610 2 + 124 3.2219897 1 278 5.5250266 2 + 125 3.2639781 1 279 5.5251186 2 + 126 3.2839817 1 280 5.5261735 2 + 127 3.3396568 1 281 5.8596719 2 + 128 3.3701421 1 282 5.9010403 2 + 129 3.3781882 1 283 5.9219320 2 + 130 3.3875164 1 284 5.9361681 2 + 131 3.4521252 1 285 6.0931194 2 + 132 3.4786302 1 286 6.7517175 2 + 133 3.5466058 1 287 6.7522505 2 + 134 3.6357718 1 288 6.7598671 2 + 135 3.7222096 1 289 6.7705150 2 + 136 3.8190875 1 290 6.7749588 2 + 137 3.8440994 1 291 6.8178498 2 + 138 3.8480648 1 292 6.8325464 2 + 139 3.9404862 1 293 6.8857444 2 + 140 3.9472760 1 294 7.0078377 2 + 141 4.0440719 1 295 7.2653870 2 + 142 4.0991333 1 296 7.2858215 2 + 143 4.1309485 1 297 7.2947549 2 + 144 4.6141761 1 298 7.2993564 2 + 145 4.6235805 1 299 7.4940606 2 + 146 4.6258269 1 300 7.9748897 2 + 147 4.6594752 1 301 8.9706809 2 + 148 4.7554934 1 302 9.0401309 2 + 149 4.8653363 1 303 9.0759567 2 + 150 4.9269501 1 304 9.2195004 2 + 151 4.9975918 1 305 9.6076155 2 + 152 5.0244361 1 306 9.8327706 2 + 153 5.2369216 1 307 9.9368836 2 + 154 5.4746289 1 308 14.6111540 2 +------------------------------------------------------------------------ + -261.34266463147776 -31.919850832247509 -27.404772778712690 -27.395024011712749 -20.660300183656897 -20.658457516308104 -20.658457394798834 -11.384712499117770 -11.384640332298220 -11.384638754672348 -4.1214180561128515 -2.7099139653611988 -2.6992352849682368 -1.5061930716418053 -1.5045724230430026 -1.5043802358657672 -0.84012109611009356 -0.80587146054392522 -0.80133763664100455 -0.70751015046522903 -0.66214900118669717 -0.64684119216682134 -0.64095645244650712 -0.63366138417414986 -0.61929889092415968 -0.60094877659784773 -0.49125996846257025 -0.33780186572993376 -27.395024011712543 -20.658457394798759 -11.384638754673121 -2.6992352849679500 -1.5045724230437845 -0.80587146054443626 -0.66214900118670050 -0.64684119216662594 -0.63700576775560458 -0.63366138417422380 -0.61929889092405144 -0.49125996846290926 -0.33780186572821030 2.1981512643931424E-002 7.7052089934502896E-002 0.10223211217359837 0.11385722323562854 0.12464334868318511 0.15183056364522760 0.19572604705628285 0.24660146031587032 0.28115900205068667 0.33504374890546523 0.35355641263159293 0.37026908593241320 0.37135210383559086 0.43717637509177670 0.44346775279002565 0.48505537728466502 0.51903332340137753 0.52411311207616218 0.56270477515613682 0.56640403657219207 0.64291918899351541 0.67248995425602087 0.69627119131896908 0.71197372623072386 0.73063998303256650 0.76289509373482245 0.76565940852011716 0.81623146908307964 0.85774217432596334 0.85838169980593559 0.88660516703723546 0.93507136288545734 0.95143428291383958 0.97108322633750233 1.0179577979006860 1.0337159968074279 1.0963252796172942 1.1216916166536255 1.1287491097435907 1.2363362738227817 1.2380328394530302 1.3163254802011986 1.3734554829983456 1.4180136276464552 1.4650724268951059 1.4684664777104051 1.5001134635739020 1.5128184784107781 1.6466198143419999 1.7518663185241912 1.7909038485853794 1.8456811941365490 1.8752377702069971 1.9104466153193860 1.9244419539197593 2.1824083515270329 2.2399460853532598 2.2436794773622597 2.2675433705440873 2.3020955024939487 2.3337494601796651 2.3514625171923287 2.4225329576150840 2.4349766826239532 2.4641764803265711 2.4718039402740803 2.5085605003490010 2.5371831371934985 2.5690859284812730 2.7231780457372960 2.7397276414563136 2.7580041241861912 2.8143653821882681 2.8968792030494193 2.9292215049786972 2.9303363823129365 2.9500075328339754 2.9767388580322041 3.0815389736462406 3.0907027415518562 3.1578712883981375 3.2023627584765828 3.2219897279765708 3.2639781387536977 3.2839817382645626 3.3396568462474905 3.3701420627065897 3.3781882389209530 3.3875164266730113 3.4521251577434913 3.4786301863557330 3.5466058284990414 3.6357717617003753 3.7222096041549193 3.8190874786477345 3.8440993845926070 3.8480647750110704 3.9404862260660001 3.9472760312192414 4.0440718555295563 4.0991332893110641 4.1309484545271298 4.6141760690468931 4.6235804599074219 4.6258269179655738 4.6594752060561833 4.7554934378098759 4.8653362862955492 4.9269501152789186 4.9975918394841896 5.0244360699569439 5.2369216236344140 5.4746288635076468 5.5245292060797553 5.5251186382772675 5.5259517680298424 5.5261734530824391 5.8596718864122863 5.9209471276001180 5.9219320164196114 5.9361680865417812 6.0931193566537907 6.0935876858282070 6.7517175463314896 6.7598670614191150 6.7639007227580192 6.7705149502615756 6.7749588079744747 6.7865193745436079 6.8325464370372488 6.8857444199585229 6.9515473599277842 6.9784778080781340 7.0078376506316244 7.2653869639598510 7.2732881201714514 7.2858214827933443 7.2993563973696229 7.4940606198940909 7.4940804131865431 7.5128901371756385 7.9358861070931512 7.9748897019490759 8.1409699799692241 9.0270498488416244 9.0401309390058540 9.0759566623156331 9.1460141807655457 9.2195003631695176 9.6076154973622980 9.9368835976962053 10.058724274402111 10.200272579696946 14.611154019689574 14.653331777733444 14.860219500642778 0.10223211216981037 0.11385722323481780 0.13862776095293844 0.15183056364500630 0.19572604705403052 0.33504374880881788 0.37135210383565836 0.44346775273628153 0.48505537731004500 0.51903332339975861 0.52854306529386808 0.56270477515803929 0.64291918871171438 0.69627119123306225 0.76565940850249103 0.81623146909569044 0.82067113674548531 0.85774217433257194 0.88660516703215475 0.90133727373918537 0.95143428290751542 0.97108322634416433 1.0179577977913237 1.0963252796377998 1.1216916166379038 1.1616346571376506 1.2363362726619669 1.3734554829306587 1.4650724269148745 1.4684664777045227 1.6466198143235602 1.7751507530554749 1.7909038485865747 1.8456811941379494 1.8752377702073606 1.9244419539122113 2.1787784202197673 2.1824083513587564 2.2436794773322828 2.3020955025029179 2.3514625172009689 2.3912148850993082 2.4349766826022052 2.4641764803166666 2.5085605003319471 2.5690859282910004 2.7231780457048052 2.7580041240676372 2.7580112406325634 2.8543759870918413 2.8968792030474346 2.9240798226818412 2.9292215049696089 2.9767388580722858 3.0907027415514396 3.1061099647773314 3.1578712884007771 3.2023627584510024 3.2490832012010631 3.2839817382492940 3.3396568462577472 3.3701420625722172 3.3781882388984368 3.4442227107377223 3.4521251577264036 3.5466058284473130 3.7222096027439195 3.8440993844240685 3.9404862260443934 3.9472760312063020 4.0244114583595927 4.0991332893192505 4.6141760690119664 4.6235804599051029 4.6594752060401641 4.6831049847671702 4.9269501147956349 4.9975918394694796 5.4746288634423319 5.5229610343783531 5.5250265712737567 5.5251186382775455 5.5261734530824720 5.8596718864090462 5.9010402850649042 5.9219320164188538 5.9361680865396966 6.0931193565775708 6.7517175463311814 6.7522505316513612 6.7598670614193077 6.7705149502612176 6.7749588079665513 6.8178498355760935 6.8325464370398716 6.8857444199596429 7.0078376505658753 7.2653869639586697 7.2858214827914365 7.2947549467534740 7.2993563973559796 7.4940606198937978 7.9748897018537246 8.9706808540584824 9.0401309390018856 9.0759566623146597 9.2195003630994314 9.6076154973605270 9.8327705876054914 9.9368835976158660 14.611154019586275 + @CHECKOUT-I, Total execution time (CPU/WALL): 2450.69/ 715.43 seconds. +--executable xvtran finished with status 0 in 715.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320356658 + PPPH 196197706 + PPHH 30063047 + PHPH 15472418 + PHHH 4745474 + HHHH 188563 + + TOTAL 567023866 + @CHECKOUT-I, Total execution time (CPU/WALL): 75.30/ 72.35 seconds. +--executable xintprc finished with status 0 in 72.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.24/ 13.34 seconds. +--executable xfillfc finished with status 0 in 13.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00125 2.00125 2.00079 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98047 1.98033 1.98033 1.98020 1.96124 1.96117 1.96117 + 1.95992 1.94988 1.93894 1.93894 1.93824 1.93824 1.93617 1.93493 + 1.93493 1.93126 1.92996 1.92996 1.91399 1.90388 1.90388 1.87487 + 1.87487 0.11991 0.11991 0.10217 0.10217 0.08520 0.07811 0.06825 + 0.06642 0.06642 0.02748 0.02612 0.02612 0.02390 0.02335 0.02335 + 0.02093 0.01784 0.01784 0.01312 0.01284 0.01284 0.01244 0.01224 + 0.01038 0.01011 0.01011 0.00924 0.00922 0.00922 0.00905 0.00905 + 0.00868 0.00868 0.00865 0.00865 0.00847 0.00801 0.00798 0.00792 + 0.00792 0.00742 0.00709 0.00706 0.00706 0.00697 0.00697 0.00658 + 0.00658 0.00594 0.00594 0.00541 0.00541 0.00536 0.00499 0.00446 + 0.00446 0.00422 0.00387 0.00387 0.00335 0.00335 0.00330 0.00307 + 0.00307 0.00305 0.00294 0.00274 0.00274 0.00253 0.00242 0.00242 + 0.00225 0.00225 0.00225 0.00211 0.00211 0.00183 0.00174 0.00159 + 0.00159 0.00156 0.00156 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00116 0.00115 0.00108 0.00108 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00077 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00041 0.00041 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2347.02/ 430.79 seconds. +--executable xdens finished with status 0 in 431.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 159.02/ 144.24 seconds. +--executable xanti finished with status 0 in 144.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2296.76/ 77.38 seconds. +--executable xbcktrn finished with status 0 in 77.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.4004127257 + FE#1 y -0.0000000001 + C #2 x 1.2202325462 + C #2 y 0.0000000000 + C #3 x 0.1349692628 + C #3 y 1.3440495568 + C #3 z -2.3279621202 + C #4 x 0.0674846314 + C #4 y -1.3440495567 + O #5 x -1.6028179827 + O #5 y -0.0000000000 + O #6 x -0.1468541223 + O #6 y -1.6212958497 + O #6 z 2.8081667858 + O #7 x -0.0734270611 + O #7 y 1.6212958497 + + + FE#1 0.4004127257 -0.0000000001 0.0000000000 + C #2 1.2202325462 0.0000000000 0.0000000000 + C #3 1 0.0674846314 0.6720247784 -1.1639810601 + C #3 2 0.0674846314 0.6720247784 1.1639810601 + C #4 0.0674846314 -1.3440495567 0.0000000000 + O #5 -1.6028179827 -0.0000000000 0.0000000000 + O #6 1 -0.0734270611 -0.8106479249 1.4040833929 + O #6 2 -0.0734270611 -0.8106479249 -1.4040833929 + O #7 -0.0734270611 1.6212958497 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -46.7647732564 + FE#1 y 0.0000000068 + C #2 x 9.6727022716 + C #2 y -0.0000000005 + C #3 x -10.9214734292 + C #3 y 7.0090522143 + C #3 z -12.1400345514 + C #4 x -5.4607367142 + C #4 y -7.0090522204 + O #5 x 56.3480408556 + O #5 y 0.0000000001 + O #6 x -1.9158398183 + O #6 y 53.5070667508 + O #6 z -92.6769581763 + O #7 x -0.9579199092 + O #7 y -53.5070667511 + + + FE#1 -46.7647732564 0.0000000068 0.0000000000 + C #2 9.6727022716 -0.0000000005 0.0000000000 + C #3 1 -5.4607367146 3.5045261071 -6.0700172757 + C #3 2 -5.4607367146 3.5045261071 6.0700172757 + C #4 -5.4607367142 -7.0090522204 0.0000000000 + O #5 56.3480408556 0.0000000001 0.0000000000 + O #6 1 -0.9579199091 26.7535333754 -46.3384790881 + O #6 2 -0.9579199091 26.7535333754 46.3384790881 + O #7 -0.9579199092 -53.5070667511 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2368245080 + FE#1 y -0.0000000002 + C #2 x 0.4772691185 + C #2 y 0.0000000000 + C #3 x 0.0688598562 + C #3 y 0.5021174663 + C #3 z -0.8696929631 + C #4 x 0.0344299281 + C #4 y -0.5021174661 + O #5 x -0.7153047043 + O #5 y -0.0000000000 + O #6 x -0.0680524710 + O #6 y -0.7141811434 + O #6 z 1.2369980262 + O #7 x -0.0340262355 + O #7 y 0.7141811434 + + + FE#1 0.2368245080 -0.0000000002 0.0000000000 + C #2 0.4772691185 0.0000000000 0.0000000000 + C #3 1 0.0344299281 0.2510587332 -0.4348464816 + C #3 2 0.0344299281 0.2510587332 0.4348464816 + C #4 0.0344299281 -0.5021174661 0.0000000000 + O #5 -0.7153047043 -0.0000000000 0.0000000000 + O #6 1 -0.0340262355 -0.3570905717 0.6184990131 + O #6 2 -0.0340262355 -0.3570905717 -0.6184990131 + O #7 -0.0340262355 0.7141811434 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.02333509 -5.14280572 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.33 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 25.3227661390 + FE#1 y -0.0000000065 + C #2 x -2.2457353424 + C #2 y 0.0000000005 + C #3 x 5.2599068066 + C #3 y -1.4107133953 + C #3 z 2.4434272790 + C #4 x 2.6299534029 + C #4 y 1.4107134012 + O #5 x -31.9406545069 + O #5 y -0.0000000001 + O #6 x 0.6491756672 + O #6 y -30.1608941067 + O #6 z 52.2402009944 + O #7 x 0.3245878336 + O #7 y 30.1608941070 + + + FE#1 25.3227661390 -0.0000000065 0.0000000000 + C #2 -2.2457353424 0.0000000005 0.0000000000 + C #3 1 2.6299534033 -0.7053566977 1.2217136395 + C #3 2 2.6299534033 -0.7053566977 -1.2217136395 + C #4 2.6299534029 1.4107134012 0.0000000000 + O #5 -31.9406545069 -0.0000000001 0.0000000000 + O #6 1 0.3245878336 -15.0804470534 26.1201004972 + O #6 2 0.3245878336 -15.0804470534 -26.1201004972 + O #7 0.3245878336 30.1608941070 0.0000000000 + + + Evaluation of 2e integral derivatives required 3706.68 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0000161370 + FE#1 y -0.0000000000 + C #2 x -0.0000926086 + C #2 y 0.0000000000 + C #3 x 0.0000085986 + C #3 y -0.0000251654 + C #3 z 0.0000435878 + C #4 x 0.0000042993 + C #4 y 0.0000251654 + O #5 x 0.0000684851 + O #5 y -0.0000000000 + O #6 x -0.0000032743 + O #6 y 0.0000223293 + O #6 z -0.0000386754 + O #7 x -0.0000016371 + O #7 y -0.0000223293 + + + FE#1 0.0000161370 -0.0000000000 0.0000000000 + C #2 -0.0000926086 0.0000000000 0.0000000000 + C #3 1 0.0000042993 -0.0000125827 0.0000217939 + C #3 2 0.0000042993 -0.0000125827 -0.0000217939 + C #4 0.0000042993 0.0000251654 0.0000000000 + O #5 0.0000684851 -0.0000000000 0.0000000000 + O #6 1 -0.0000016371 0.0000111646 -0.0000193377 + O #6 2 -0.0000016371 0.0000111646 0.0000193377 + O #7 -0.0000016371 -0.0000223293 0.0000000000 + + + Molecular gradient norm 0.139E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.52236779 -1.32772671 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3710.99/ 512.29 seconds. +--executable xvdint finished with status 0 in 512.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 13. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000016136993870 -0.000000000000332 0.000000000000000 + -0.000092608599606 0.000000000000223 0.000000000000000 + 0.000004299297507 -0.000012582706695 0.000021793887462 + 0.000004299297507 -0.000012582706695 -0.000021793887462 + 0.000004299297293 0.000025165413173 0.000000000000000 + 0.000068485107526 -0.000000000000101 0.000000000000000 + -0.000001637131473 0.000011164631298 -0.000019337708565 + -0.000001637131473 0.000011164631298 0.000019337708565 + -0.000001637131403 -0.000022329262467 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .33842E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.300573799376321 -0.000092608599578 + [rFeCE] 3.467437249965175 -0.000025229769312 + [aCAxC] 1.586486374237593 -0.000010152494899 + [rFeCE] 3.467437249965175 -0.000025229769312 + [aCAxC] 1.586486374237593 -0.000010152494899 + [dC ] 2.094395102393195 -0.000000000000000 + [rFeCE] 3.467437249965175 -0.000025229769312 + [aCAxC] 1.586486374237593 -0.000010152494899 + [dnC ] -2.094395102393195 0.000000000000822 + [rFeOA] 5.478251468317794 0.000068485107554 + [aCAxC] 1.586486374237593 -0.000010152494899 + [d0 ] 0.000000000000000 -0.000000000000088 + [rFeOE] 5.636754893498492 0.000022314750630 + [aCAxO] 1.562411478080634 0.000010283127254 + [d0 ] 0.000000000000000 -0.000000000000088 + [rFeOE] 5.636754893498493 0.000022314750630 + [aCAxO] 1.562411478080634 0.000010283127254 + [d0 ] -0.000000000000000 -0.000000000000088 + [rFeOE] 5.636754893498493 0.000022314750630 + [aCAxO] 1.562411478080634 0.000010283127254 + [d0 ] 0.000000000000000 -0.000000000000088 + 12 -1 0 **** + Hessian from cycle 12 read. + BFGS update using last two gradients and previous step. + Optimization cycle 13. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.237745 0.108266 0.027819 -1.085282 -0.065170 + rFeCE 0.108266 1.239152 -0.202742 -0.119289 -1.077886 + aCAxC 0.027819 -0.202742 0.975378 -0.016117 0.179776 + rFeOA -1.085282 -0.119289 -0.016117 1.154772 0.065260 + rFeOE -0.065170 -1.077886 0.179776 0.065260 1.112092 + aCAxO -0.021820 0.227107 -0.670100 0.006690 -0.218682 + + aCAxO + rFeCA -0.021820 + rFeCE 0.227107 + aCAxC -0.670100 + rFeOA 0.006690 + rFeOE -0.218682 + aCAxO 0.588787 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.111260 0.179714 0.660576 0.073017 0.604787 + rFeCE 0.259900 0.598591 -0.219604 -0.287260 -0.321797 + aCAxC 0.527675 -0.264001 -0.022234 -0.743908 0.230269 + rFeOA 0.124206 0.213020 0.677121 -0.079024 -0.576868 + rFeOE 0.330016 0.601891 -0.237089 0.281241 0.326143 + aCAxO 0.719232 -0.363379 -0.014666 0.522887 -0.196240 + + 6 + rFeCA 0.384531 + rFeCE 0.582961 + aCAxC -0.212006 + rFeOA -0.376406 + rFeOE -0.535854 + aCAxO 0.196276 + The eigenvalues of the Hessian matrix: + 0.07666 0.09693 0.11223 1.29569 2.19785 2.52857 + Gradients along Hessian eigenvectors: + 0.00000 -0.00001 -0.00001 0.00004 -0.00008 -0.00010 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00015. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000926086 0.0000669891 1.7465884289 1.7466554181 + rFeCE -0.0000252298 0.0000072003 1.8348887639 1.8348959642 + aCAxC -0.0000101525 -0.0003096708 90.8989734988 90.8986638280 + rFeOA 0.0000684851 0.0000334593 2.8989658184 2.8989992777 + rFeOE 0.0000223148 -0.0000052176 2.9828422184 2.9828370008 + aCAxO 0.0000102831 -0.0017867336 89.5195835568 89.5177968233 +-------------------------------------------------------------------------- + Minimum force: 0.000010152 / RMS force: 0.000049345 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0307575250 0.0403290319 0.0403290319 + Rotational constants (in MHz): + 922.0875307116 1209.0341282301 1209.0341282301 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.75962483 -0.00000000 0.00000000 + C 6 2.54107556 -0.00000000 0.00000000 + C 6 -0.81400833 1.73351218 -3.00253117 + C 6 -0.81400833 -3.46702436 -0.00000000 + C 6 -0.81400833 1.73351218 3.00253117 + O 8 4.71868987 -0.00000000 0.00000000 + O 8 -0.71218636 2.81827271 -4.88139152 + O 8 -0.71218636 -5.63654541 -0.00000000 + O 8 -0.71218636 2.81827271 4.88139152 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74666 0.00000 + C [ 3] 1.83490 2.55307 0.00000 + C [ 4] 1.83490 2.55307 3.17774 0.00000 + C [ 5] 1.83490 2.55307 3.17774 3.17774 0.00000 + O [ 6] 2.89900 1.15234 3.45513 3.45513 3.45513 + O [ 7] 2.98284 3.44390 1.14932 4.21164 4.21164 + O [ 8] 2.98284 3.44390 4.21164 1.14932 4.21164 + O [ 9] 2.98284 3.44390 4.21164 4.21164 1.14932 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.14198 0.00000 + O [ 8] 4.14198 5.16624 0.00000 + O [ 9] 4.14198 5.16624 5.16624 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0307575250 0.0403290319 0.0403290319 + Rotational constants (in MHz): + 922.0875307116 1209.0341282301 1209.0341282301 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 308 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.95/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C3v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 -0.759624828848034 -0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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190.93 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4422.38/ 191.28 seconds. +--executable xvmol finished with status 0 in 191.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.38/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.008 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.348158289047660 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 1 -1713.348101037582637 0.1362081999D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 2 -1713.348095313149770 0.3476813702D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.90000000000000002 + 3 -1713.348094742006197 0.6297759819D-04 + current occupation vector + 28 13 + 28 13 + applying 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0.4420345112D-07 + current occupation vector + 28 13 + 28 13 + 14 -1713.348094679222868 0.8776484206D-07 + current occupation vector + 28 13 + 28 13 + 15 -1713.348094679220594 0.2706477797D-07 + current occupation vector + 28 13 + 28 13 + 16 -1713.348094679262431 0.1430642405D-07 + current occupation vector + 28 13 + 28 13 + 17 -1713.348094679245605 0.1656161475D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.348094679245605 0.1765234581D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.348094679253336 0.1048216092D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.348094679217866 0.1210917411D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.348094679277892 0.1305144881D-07 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000739 + E(SCF)= -1713.348094679251972 0.5283137927D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3426539008 -7111.4951540688 A1 A' (1) + 2 2 -31.9198383224 -868.5829586561 A1 A' (1) + 3 3 -27.4047600310 -745.7214321875 A1 A' (1) + 4 4 -27.3950119829 -745.4561743130 E A' (1) + 5 185 -27.3950119829 -745.4561743130 E A'' (2) + 6 5 -20.6603125606 -562.1956862507 A1 A' (1) + 7 6 -20.6584530693 -562.1450869210 A' (1) + 8 186 -20.6584529478 -562.1450836129 A'' (2) + 9 7 -20.6584529478 -562.1450836129 A' 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25.8898215186 E A' (1) + 96 219 0.9710816272 26.4244744703 E A'' (2) + 97 62 0.9710816273 26.4244744736 E A' (1) + 98 220 1.0179391447 27.6995323447 E A'' (2) + 99 63 1.0179391450 27.6995323512 E A' (1) + 100 64 1.0337158976 28.1288396153 A1 A' (1) + 101 221 1.0963250464 29.8325211686 E A'' (2) + 102 65 1.0963250473 29.8325211929 E A' (1) + 103 222 1.1216994048 30.5229925649 E A'' (2) + 104 66 1.1216994051 30.5229925712 E A' (1) + 105 67 1.1287350249 30.7144415196 A1 A' (1) + 106 223 1.1616401036 31.6098342329 A2 A'' (2) + 107 224 1.2363384538 33.6424796791 E A'' (2) + 108 68 1.2363384557 33.6424797289 E A' (1) + 109 69 1.2380490641 33.6890277525 A1 A' (1) + 110 70 1.3163031515 35.8184297271 A1 A' (1) + 111 225 1.3734702141 37.3740245833 E A'' (2) + 112 71 1.3734702142 37.3740245861 E A' (1) + 113 72 1.4180140485 38.5861239415 A1 A' (1) + 114 226 1.4650774950 39.8667854280 E A'' (2) + 115 73 1.4650774951 39.8667854293 E A' (1) + 116 227 1.4684594362 39.9588127245 E A'' (2) + 117 74 1.4684594362 39.9588127247 E A' (1) + 118 75 1.5001172720 40.8202662322 A1 A' (1) + 119 76 1.5128407136 41.1664886797 A1 A' (1) + 120 228 1.6466218617 44.8068587946 E A'' (2) + 121 77 1.6466218618 44.8068587955 E A' (1) + 122 78 1.7518506338 47.6702792552 A1 A' (1) + 123 229 1.7751557346 48.3044432895 A2 A'' (2) + 124 230 1.7909049795 48.7330020306 E A'' (2) + 125 79 1.7909049795 48.7330020306 E A' (1) + 126 231 1.8456894519 50.2237633132 E A'' (2) + 127 80 1.8456894519 50.2237633135 E A' (1) + 128 232 1.8752411030 51.0279046201 E A'' (2) + 129 81 1.8752411030 51.0279046208 E A' (1) + 130 82 1.9104530029 51.9860691304 A1 A' (1) + 131 233 1.9244393095 52.3666558820 E A'' (2) + 132 83 1.9244393096 52.3666558828 E A' (1) + 133 234 2.1787898234 59.2878852337 A2 A'' (2) + 134 235 2.1823980072 59.3860689056 E A'' (2) + 135 84 2.1823980074 59.3860689098 E A' (1) + 136 85 2.2399264315 60.9514969153 A1 A' (1) + 137 236 2.2436900653 61.0539105964 E A'' (2) + 138 86 2.2436900653 61.0539105970 E A' (1) + 139 87 2.2675539526 61.7032799848 A1 A' (1) + 140 237 2.3020864020 62.6429557036 E A'' (2) + 141 88 2.3020864020 62.6429557039 E A' (1) + 142 89 2.3337423119 63.5043568052 A1 A' (1) + 143 238 2.3514700098 63.9867519896 E A'' (2) + 144 90 2.3514700098 63.9867519897 E A' (1) + 145 239 2.3912162089 65.0683010524 A2 A'' (2) + 146 91 2.4225443330 65.9207826478 A1 A' (1) + 147 240 2.4349763096 66.2590739300 E A'' (2) + 148 92 2.4349763097 66.2590739338 E A' (1) + 149 241 2.4641733339 67.0535653531 E A'' (2) + 150 93 2.4641733339 67.0535653535 E A' (1) + 151 94 2.4718146779 67.2614968939 A1 A' (1) + 152 242 2.5085516649 68.2611611313 E A'' (2) + 153 95 2.5085516649 68.2611611321 E A' (1) + 154 96 2.5371813557 69.0402146253 A1 A' (1) + 155 243 2.5690684382 69.9079062537 E A'' (2) + 156 97 2.5690684384 69.9079062591 E A' (1) + 157 244 2.7231714345 74.1012619672 E A'' (2) + 158 98 2.7231714345 74.1012619680 E A' (1) + 159 99 2.7397439646 74.5522234378 A1 A' (1) + 160 245 2.7580081193 75.0492163537 A2 A'' (2) + 161 246 2.7580240856 75.0496508203 E A'' (2) + 162 100 2.7580240858 75.0496508243 E A' (1) + 163 101 2.8143821351 76.5832313124 A1 A' (1) + 164 247 2.8543776192 77.6715637645 A2 A'' (2) + 165 248 2.8968870689 78.8283046978 E A'' (2) + 166 102 2.8968870689 78.8283046978 E A' (1) + 167 249 2.9240802669 79.5682692355 A2 A'' (2) + 168 250 2.9292223929 79.7081935980 E A'' (2) + 169 103 2.9292223930 79.7081935997 E A' (1) + 170 104 2.9303240824 79.7381720924 A1 A' (1) + 171 105 2.9500073518 80.2737810827 A1 A' (1) + 172 106 2.9767293735 81.0009242590 E A' (1) + 173 251 2.9767293735 81.0009242591 E A'' (2) + 174 107 3.0815130528 83.8522331308 A1 A' (1) + 175 252 3.0907078592 84.1024365332 E A'' (2) + 176 108 3.0907078592 84.1024365333 E A' (1) + 177 253 3.1061289379 84.5220654202 A2 A'' (2) + 178 254 3.1578691734 85.9299888039 E A'' (2) + 179 109 3.1578691734 85.9299888044 E A' (1) + 180 255 3.2023835697 87.1412871083 E A'' (2) + 181 110 3.2023835697 87.1412871099 E A' (1) + 182 111 3.2219980298 87.6750237024 A1 A' (1) + 183 256 3.2490875054 88.4121658091 A2 A'' (2) + 184 112 3.2639724019 88.8172044345 A1 A' (1) + 185 257 3.2839822736 89.3617007247 E A'' (2) + 186 113 3.2839822736 89.3617007253 E A' (1) + 187 258 3.3396539626 90.8766044000 E A'' (2) + 188 114 3.3396539626 90.8766044007 E A' (1) + 189 259 3.3701438949 91.7062776361 E A'' (2) + 190 115 3.3701438951 91.7062776440 E A' (1) + 191 260 3.3781860709 91.9251163719 E A'' (2) + 192 116 3.3781860709 91.9251163727 E A' (1) + 193 117 3.3875052090 92.1787030117 A1 A' (1) + 194 261 3.4442261716 93.7221588716 A2 A'' (2) + 195 262 3.4521176045 93.9368956766 E A'' (2) + 196 118 3.4521176045 93.9368956771 E A' (1) + 197 119 3.4786279791 94.6582796460 A1 A' (1) + 198 263 3.5466012369 96.5079260238 E A'' (2) + 199 120 3.5466012369 96.5079260255 E A' (1) + 200 121 3.6357665616 98.9342378608 A1 A' (1) + 201 264 3.7222145106 101.2866061458 E A'' (2) + 202 122 3.7222145124 101.2866061943 E A' (1) + 203 123 3.8191008663 103.9230179175 A1 A' (1) + 204 265 3.8440958425 104.6031657978 E A'' (2) + 205 124 3.8440958427 104.6031658022 E A' (1) + 206 125 3.8480764151 104.7114826837 A1 A' (1) + 207 266 3.9404866422 107.2260928047 E A'' (2) + 208 126 3.9404866423 107.2260928055 E A' (1) + 209 267 3.9472689357 107.4106483920 E A'' (2) + 210 127 3.9472689357 107.4106483924 E A' (1) + 211 268 4.0244139384 109.5098706369 A2 A'' (2) + 212 128 4.0440780363 110.0449579443 A1 A' (1) + 213 269 4.0991022148 111.5422419625 E A'' (2) + 214 129 4.0991022148 111.5422419626 E A' (1) + 215 130 4.1309324542 112.4083868108 A1 A' (1) + 216 270 4.6141883254 125.5584476011 E A'' (2) + 217 131 4.6141883254 125.5584476023 E A' (1) + 218 271 4.6235945806 125.8144048185 E A'' (2) + 219 132 4.6235945806 125.8144048187 E A' (1) + 220 133 4.6258366008 125.8754132901 A1 A' (1) + 221 272 4.6594903376 126.7911780262 E A'' (2) + 222 134 4.6594903377 126.7911780268 E A' (1) + 223 273 4.6831111048 127.4339317765 A2 A'' (2) + 224 135 4.7555023445 129.4037975567 A1 A' (1) + 225 136 4.8654082120 132.3944882545 A1 A' (1) + 226 274 4.9269478262 134.0690662893 E A'' (2) + 227 137 4.9269478268 134.0690663071 E A' (1) + 228 275 4.9975941903 135.9914515908 E A'' (2) + 229 138 4.9975941904 135.9914515914 E A' (1) + 230 139 5.0243119383 136.7184784751 A1 A' (1) + 231 140 5.2369326665 142.5041826286 A1 A' (1) + 232 276 5.4746182969 148.9719374444 E A'' (2) + 233 141 5.4746182969 148.9719374464 E A' (1) + 234 277 5.5229523759 150.2871746014 A2 A'' (2) + 235 142 5.5245189010 150.3298019155 A1 A' (1) + 236 278 5.5250275283 150.3436423675 A2 A'' (2) + 237 143 5.5251222620 150.3462202039 E A' (1) + 238 279 5.5251222620 150.3462202039 E A'' (2) + 239 144 5.5259542019 150.3688584398 A1 A' (1) + 240 280 5.5261766937 150.3749127496 E A'' (2) + 241 145 5.5261766937 150.3749127496 E A' (1) + 242 281 5.8596879883 159.4502164534 E A'' (2) + 243 146 5.8596879883 159.4502164534 E A' (1) + 244 282 5.9010582188 160.5759576577 A2 A'' (2) + 245 147 5.9209358190 161.1168546586 A1 A' (1) + 246 283 5.9219497984 161.1444464400 E A'' (2) + 247 148 5.9219497984 161.1444464400 E A' (1) + 248 284 5.9361863318 161.5318422092 E A'' (2) + 249 149 5.9361863318 161.5318422092 E A' (1) + 250 285 6.0931187958 165.8021916532 E A'' (2) + 251 150 6.0931187958 165.8021916552 E A' (1) + 252 151 6.0934822250 165.8120810653 A1 A' (1) + 253 286 6.7517167912 183.7235542148 E A'' (2) + 254 152 6.7517167912 183.7235542148 E A' (1) + 255 287 6.7522552302 183.7382058832 A2 A'' (2) + 256 288 6.7598730505 183.9454973132 E A'' (2) + 257 153 6.7598730505 183.9454973132 E A' (1) + 258 154 6.7639062896 184.0552473284 A1 A' (1) + 259 289 6.7705189139 184.2351859823 E A'' (2) + 260 155 6.7705189139 184.2351859824 E A' (1) + 261 290 6.7749911986 184.3568830368 E A'' (2) + 262 156 6.7749911986 184.3568830371 E A' (1) + 263 157 6.7865438942 184.6712478662 A1 A' (1) + 264 291 6.8178744675 185.5237961088 A2 A'' (2) + 265 158 6.8325730706 185.9237654324 E A' (1) + 266 292 6.8325730706 185.9237654324 E A'' (2) + 267 159 6.8857740690 187.3714381980 E A' (1) + 268 293 6.8857740690 187.3714381980 E A'' (2) + 269 160 6.9515943015 189.1624977806 A1 A' (1) + 270 161 6.9785648252 189.8964030405 A1 A' (1) + 271 294 7.0078765225 190.6940148730 E A'' (2) + 272 162 7.0078765225 190.6940148745 E A' (1) + 273 295 7.2653819294 197.7010932279 E A'' (2) + 274 163 7.2653819294 197.7010932279 E A' (1) + 275 164 7.2732911842 197.9163149930 A1 A' (1) + 276 296 7.2858203471 198.2572508494 E A'' (2) + 277 165 7.2858203471 198.2572508494 E A' (1) + 278 297 7.2947568333 198.5004249994 A2 A'' (2) + 279 298 7.2993455272 198.6252897096 E A'' (2) + 280 166 7.2993455272 198.6252897101 E A' (1) + 281 167 7.4940626368 203.9238116334 E A' (1) + 282 299 7.4940626368 203.9238116335 E A'' (2) + 283 168 7.4940852820 203.9244278417 A1 A' (1) + 284 169 7.5128546296 204.4351677551 A1 A' (1) + 285 170 7.9358793455 215.9462554865 A1 A' (1) + 286 300 7.9748806335 217.0075344873 E A'' (2) + 287 171 7.9748806337 217.0075344934 E A' (1) + 288 172 8.1409358230 221.5261259143 A1 A' (1) + 289 301 8.9706904206 244.1048963986 A2 A'' (2) + 290 173 9.0270472166 245.6384427799 A1 A' (1) + 291 302 9.0401325678 245.9945132903 E A'' (2) + 292 174 9.0401325678 245.9945132904 E A' (1) + 293 303 9.0759509775 246.9691817677 E A'' (2) + 294 175 9.0759509775 246.9691817678 E A' (1) + 295 176 9.1459991012 248.8752881190 A1 A' (1) + 296 304 9.2194710096 250.8745603885 E A'' (2) + 297 177 9.2194710097 250.8745603907 E A' (1) + 298 305 9.6076126455 261.4364312544 E A'' (2) + 299 178 9.6076126455 261.4364312544 E A' (1) + 300 306 9.8327698879 267.5632713043 A2 A'' (2) + 301 307 9.9368546321 270.3955611853 E A'' (2) + 302 179 9.9368546322 270.3955611879 E A' (1) + 303 180 10.0586824974 273.7106659364 A1 A' (1) + 304 181 10.2002426337 277.5627130784 A1 A' (1) + 305 308 14.6112848970 397.5932752982 E A'' (2) + 306 182 14.6112848970 397.5932752995 E A' (1) + 307 183 14.6535065222 398.7421841299 A1 A' (1) + 308 184 14.8608123546 404.3832626167 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 154.56/ 96.04 seconds. +--executable xvscf finished with status 0 in 96.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 291 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150117834 AO integrals were read. + 134495599 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112674664 AO integrals were read. + 106763509 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218641028 AO integrals were read. + 210539561 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5062195 1 147 6.0934822 1 + 2 -1.5045753 1 148 6.7517168 1 + 3 -1.5043902 1 149 6.7598731 1 + 4 -0.8401166 1 150 6.7639063 1 + 5 -0.8058677 1 151 6.7705189 1 + 6 -0.8013421 1 152 6.7749912 1 + 7 -0.7075122 1 153 6.7865439 1 + 8 -0.6621561 1 154 6.8325731 1 + 9 -0.6468408 1 155 6.8857741 1 + 10 -0.6409549 1 156 6.9515943 1 + 11 -0.6336580 1 157 6.9785648 1 + 12 -0.6193081 1 158 7.0078765 1 + 13 -0.6009471 1 159 7.2653819 1 + 14 -0.4912543 1 160 7.2732912 1 + 15 -0.3377921 1 161 7.2858203 1 + 16 -1.5045753 2 162 7.2993455 1 + 17 -0.8058677 2 163 7.4940626 1 + 18 -0.6621561 2 164 7.4940853 1 + 19 -0.6468408 2 165 7.5128546 1 + 20 -0.6370062 2 166 7.9358793 1 + 21 -0.6336580 2 167 7.9748806 1 + 22 -0.6193081 2 168 8.1409358 1 + 23 -0.4912543 2 169 9.0270472 1 + 24 -0.3377921 2 170 9.0401326 1 + 25 0.0219882 1 171 9.0759510 1 + 26 0.0770557 1 172 9.1459991 1 + 27 0.1022351 1 173 9.2194710 1 + 28 0.1138582 1 174 9.6076126 1 + 29 0.1246470 1 175 9.9368546 1 + 30 0.1518360 1 176 10.0586825 1 + 31 0.1957351 1 177 10.2002426 1 + 32 0.2466036 1 178 14.6112849 1 + 33 0.2811638 1 179 14.6535065 1 + 34 0.3350476 1 180 14.8608124 1 + 35 0.3535626 1 181 0.1022351 2 + 36 0.3702662 1 182 0.1138582 2 + 37 0.3713575 1 183 0.1386354 2 + 38 0.4371770 1 184 0.1518360 2 + 39 0.4434599 1 185 0.1957351 2 + 40 0.4850610 1 186 0.3350476 2 + 41 0.5190278 1 187 0.3713575 2 + 42 0.5241123 1 188 0.4434599 2 + 43 0.5627068 1 189 0.4850610 2 + 44 0.5664037 1 190 0.5190278 2 + 45 0.6429223 1 191 0.5285446 2 + 46 0.6724964 1 192 0.5627068 2 + 47 0.6962704 1 193 0.6429223 2 + 48 0.7119704 1 194 0.6962704 2 + 49 0.7306344 1 195 0.7656600 2 + 50 0.7629037 1 196 0.8162357 2 + 51 0.7656600 1 197 0.8206745 2 + 52 0.8162357 1 198 0.8577397 2 + 53 0.8577397 1 199 0.8866078 2 + 54 0.8583696 1 200 0.9013401 2 + 55 0.8866078 1 201 0.9514335 2 + 56 0.9350927 1 202 0.9710816 2 + 57 0.9514335 1 203 1.0179391 2 + 58 0.9710816 1 204 1.0963250 2 + 59 1.0179391 1 205 1.1216994 2 + 60 1.0337159 1 206 1.1616401 2 + 61 1.0963250 1 207 1.2363385 2 + 62 1.1216994 1 208 1.3734702 2 + 63 1.1287350 1 209 1.4650775 2 + 64 1.2363385 1 210 1.4684594 2 + 65 1.2380491 1 211 1.6466219 2 + 66 1.3163032 1 212 1.7751557 2 + 67 1.3734702 1 213 1.7909050 2 + 68 1.4180140 1 214 1.8456895 2 + 69 1.4650775 1 215 1.8752411 2 + 70 1.4684594 1 216 1.9244393 2 + 71 1.5001173 1 217 2.1787898 2 + 72 1.5128407 1 218 2.1823980 2 + 73 1.6466219 1 219 2.2436901 2 + 74 1.7518506 1 220 2.3020864 2 + 75 1.7909050 1 221 2.3514700 2 + 76 1.8456895 1 222 2.3912162 2 + 77 1.8752411 1 223 2.4349763 2 + 78 1.9104530 1 224 2.4641733 2 + 79 1.9244393 1 225 2.5085517 2 + 80 2.1823980 1 226 2.5690684 2 + 81 2.2399264 1 227 2.7231714 2 + 82 2.2436901 1 228 2.7580081 2 + 83 2.2675540 1 229 2.7580241 2 + 84 2.3020864 1 230 2.8543776 2 + 85 2.3337423 1 231 2.8968871 2 + 86 2.3514700 1 232 2.9240803 2 + 87 2.4225443 1 233 2.9292224 2 + 88 2.4349763 1 234 2.9767294 2 + 89 2.4641733 1 235 3.0907079 2 + 90 2.4718147 1 236 3.1061289 2 + 91 2.5085517 1 237 3.1578692 2 + 92 2.5371814 1 238 3.2023836 2 + 93 2.5690684 1 239 3.2490875 2 + 94 2.7231714 1 240 3.2839823 2 + 95 2.7397440 1 241 3.3396540 2 + 96 2.7580241 1 242 3.3701439 2 + 97 2.8143821 1 243 3.3781861 2 + 98 2.8968871 1 244 3.4442262 2 + 99 2.9292224 1 245 3.4521176 2 + 100 2.9303241 1 246 3.5466012 2 + 101 2.9500074 1 247 3.7222145 2 + 102 2.9767294 1 248 3.8440958 2 + 103 3.0815131 1 249 3.9404866 2 + 104 3.0907079 1 250 3.9472689 2 + 105 3.1578692 1 251 4.0244139 2 + 106 3.2023836 1 252 4.0991022 2 + 107 3.2219980 1 253 4.6141883 2 + 108 3.2639724 1 254 4.6235946 2 + 109 3.2839823 1 255 4.6594903 2 + 110 3.3396540 1 256 4.6831111 2 + 111 3.3701439 1 257 4.9269478 2 + 112 3.3781861 1 258 4.9975942 2 + 113 3.3875052 1 259 5.4746183 2 + 114 3.4521176 1 260 5.5229524 2 + 115 3.4786280 1 261 5.5250275 2 + 116 3.5466012 1 262 5.5251223 2 + 117 3.6357666 1 263 5.5261767 2 + 118 3.7222145 1 264 5.8596880 2 + 119 3.8191009 1 265 5.9010582 2 + 120 3.8440958 1 266 5.9219498 2 + 121 3.8480764 1 267 5.9361863 2 + 122 3.9404866 1 268 6.0931188 2 + 123 3.9472689 1 269 6.7517168 2 + 124 4.0440780 1 270 6.7522552 2 + 125 4.0991022 1 271 6.7598731 2 + 126 4.1309325 1 272 6.7705189 2 + 127 4.6141883 1 273 6.7749912 2 + 128 4.6235946 1 274 6.8178745 2 + 129 4.6258366 1 275 6.8325731 2 + 130 4.6594903 1 276 6.8857741 2 + 131 4.7555023 1 277 7.0078765 2 + 132 4.8654082 1 278 7.2653819 2 + 133 4.9269478 1 279 7.2858203 2 + 134 4.9975942 1 280 7.2947568 2 + 135 5.0243119 1 281 7.2993455 2 + 136 5.2369327 1 282 7.4940626 2 + 137 5.4746183 1 283 7.9748806 2 + 138 5.5245189 1 284 8.9706904 2 + 139 5.5251223 1 285 9.0401326 2 + 140 5.5259542 1 286 9.0759510 2 + 141 5.5261767 1 287 9.2194710 2 + 142 5.8596880 1 288 9.6076126 2 + 143 5.9209358 1 289 9.8327699 2 + 144 5.9219498 1 290 9.9368546 2 + 145 5.9361863 1 291 14.6112849 2 + 146 6.0931188 1 +------------------------------------------------------------------------ + -1.5062194814495515 -1.5045752666928951 -1.5043902075666384 -0.84011660599926963 -0.80586772249340044 -0.80134210204973699 -0.70751220564028472 -0.66215612509270794 -0.64684076818770442 -0.64095487142382035 -0.63365803613037774 -0.61930810371673839 -0.60094707321096874 -0.49125433598676654 -0.33779210227433687 -1.5045752666937506 -0.80586772249367311 -0.66215612509287936 -0.64684076818736191 -0.63700623992063654 -0.63365803613057281 -0.61930810371692180 -0.49125433598615592 -0.33779210227128320 2.1988188620224426E-002 7.7055728476335711E-002 0.10223505066515103 0.11385823009380197 0.12464703564539073 0.15183602591633441 0.19573507049202937 0.24660358894494253 0.28116378151256843 0.33504760354543139 0.35356260022956232 0.37026623884218518 0.37135748495710497 0.43717697392345745 0.44345994523505677 0.48506102085416769 0.51902776089120983 0.52411229609327448 0.56270675738678322 0.56640372266448846 0.64292231131874122 0.67249636654639722 0.69627040628812620 0.71197044106394591 0.73063440083988040 0.76290370981158806 0.76565997273122310 0.81623572422436896 0.85773969471191258 0.85836964564538942 0.88660780470589862 0.93509267709633015 0.95143349156543799 0.97108162731636904 1.0179391449524817 1.0337158975626428 1.0963250472922501 1.1216994050794975 1.1287350248997232 1.2363384556514621 1.2380490641475119 1.3163031515357546 1.3734702141641875 1.4180140485424348 1.4650774950770433 1.4684594361594412 1.5001172719583846 1.5128407135561843 1.6466218617723551 1.7518506337752964 1.7909049795181919 1.8456894519181621 1.8752411029861675 1.9104530029305700 1.9244393095738705 2.1823980073650722 2.2399264314968570 2.2436900652778151 2.2675539526140800 2.3020864019685403 2.3337423118750951 2.3514700097778838 2.4225443329662268 2.4349763097218071 2.4641733339254723 2.4718146778937866 2.5085516648940742 2.5371813556997305 2.5690684384351692 2.7231714344974098 2.7397439645710371 2.7580240857703928 2.8143821351030249 2.8968870688810049 2.9292223929974326 2.9303240823996655 2.9500073518007079 2.9767293734515863 3.0815130527602532 3.0907078591697945 3.1578691733976720 3.2023835697326413 3.2219980297814024 3.2639724018787555 3.2839822735845341 3.3396539626380406 3.3701438951476308 3.3781860709313554 3.3875052090051154 3.4521176044685657 3.4786279791287256 3.5466012369486517 3.6357665616092762 3.7222145124131916 3.8191008663474433 3.8440958427060243 3.8480764150972693 3.9404866422735632 3.9472689357040927 4.0440780362636595 4.0991022147951490 4.1309324542029220 4.6141883254011171 4.6235945805921244 4.6258366007989977 4.6594903376658880 4.7555023445342828 4.8654082120105571 4.9269478268073641 4.9975941903554810 5.0243119383295411 5.2369326665195777 5.4746182969291945 5.5245189009959121 5.5251222620268159 5.5259542019404426 5.5261766937452501 5.8596879882792301 5.9209358190383297 5.9219497984075016 5.9361863318289441 6.0931187958342479 6.0934822249905576 6.7517167912458662 6.7598730505275135 6.7639062896165338 6.7705189138736044 6.7749911986124642 6.7865438942088456 6.8325730705917866 6.8857740690248121 6.9515943015449109 6.9785648252068375 7.0078765225325483 7.2653819293856428 7.2732911841965358 7.2858203471359388 7.2993455272123695 7.4940626367923668 7.4940852820328283 7.5128546296205965 7.9358793454981873 7.9748806337208311 8.1409358229944271 9.0270472165651157 9.0401325678429991 9.0759509774780369 9.1459991012059660 9.2194710097205537 9.6076126454650943 9.9368546322383384 10.058682497427517 10.200242633692319 14.611284897022651 14.653506522195908 14.860812354607747 0.10223505066165195 0.11385823009340229 0.13863535195757989 0.15183602591171039 0.19573507048631869 0.33504760337773493 0.37135748495861604 0.44345994502065084 0.48506102082738844 0.51902776089165403 0.52854464635273612 0.56270675738539966 0.64292231045312942 0.69627040619968139 0.76565997272084962 0.81623572421773283 0.82067452445284927 0.85773969471203992 0.88660780468988976 0.90134009677198390 0.95143349154812518 0.97108162719448077 1.0179391447161643 1.0963250463996725 1.1216994048498454 1.1616401036374711 1.2363384538220648 1.3734702140629580 1.4650774950305623 1.4684594361509562 1.6466218617375761 1.7751557346234574 1.7909049795173979 1.8456894519084679 1.8752411029597240 1.9244393095417800 2.1787898234432062 2.1823980072090956 2.2436900652528049 2.3020864019593938 2.3514700097743413 2.3912162088907070 2.4349763095829720 2.4641733339091720 2.5085516648641812 2.5690684382361155 2.7231714344683549 2.7580081192679384 2.7580240856225320 2.8543776192025514 2.8968870688787240 2.9240802669200465 2.9292223929358689 2.9767293734534990 3.0907078591692270 3.1061289379440851 3.1578691733813598 3.2023835696769027 3.2490875053819570 3.2839822735631530 3.3396539626149013 3.3701438948562541 3.3781860709050267 3.4442261715962665 3.4521176044518915 3.5466012368844813 3.7222145106316393 3.8440958425426337 3.9404866422460882 3.9472689356922874 4.0244139383554556 4.0991022147919640 4.6141883253579401 4.6235945805871355 4.6594903376413832 4.6831111047642722 4.9269478261539899 4.9975941903360308 5.4746182968560699 5.5229523759327570 5.5250275282785637 5.5251222620271223 5.5261766937445147 5.8596879882759065 5.9010582188079166 5.9219497984066480 5.9361863318272130 6.0931187957616686 6.7517167912454878 6.7522552301847858 6.7598730505272240 6.7705189138729480 6.7749911986030664 6.8178744675207579 6.8325730705929031 6.8857740690256195 7.0078765224772077 7.2653819293855602 7.2858203471338374 7.2947568332530786 7.2993455271942098 7.4940626367974161 7.9748806334944113 8.9706904206348046 9.0401325678378033 9.0759509774768681 9.2194710096390651 9.6076126454632469 9.8327698879262790 9.9368546321424844 14.611284896973489 + @CHECKOUT-I, Total execution time (CPU/WALL): 2400.75/ 651.42 seconds. +--executable xvtran finished with status 0 in 651.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320356268 + PPPH 114783855 + PPHH 10286610 + PHPH 5383832 + PHHH 965229 + HHHH 22875 + + TOTAL 451798669 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.348094679252 a.u. + E2(AA) = -0.311711642306 a.u. + E2(AB) = -1.468785437435 a.u. + E2(TOT) = -2.092208722046 a.u. + Total MP2 energy = -1715.440303401298 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.07956 [ 24 24 184 184]-0.07956 [ 24 15 184 30]-0.05579 +[ 15 24 30 184]-0.05579 [ 15 23 30 182]-0.04524 [ 23 15 182 30]-0.04524 +[ 24 14 184 28]-0.04524 [ 14 24 28 184]-0.04524 [ 23 23 182 182]-0.04233 +[ 14 14 28 28]-0.04233 [ 15 14 30 28]-0.04119 [ 14 15 28 30]-0.04119 +[ 24 23 184 182]-0.04119 [ 23 24 182 184]-0.04119 [ 23 14 182 28]-0.03501 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.7095901863. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 79.05/ 66.56 seconds. +--executable xintprc finished with status 0 in 67.03 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.092208722046 a.u. + The total correlation energy is -1.702206465972 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.91871427E-01. + Largest element of DIIS residual : 0.91871427E-01. + The total correlation energy is -2.038669513260 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.85356299E-01. + Largest element of DIIS residual : 0.20144861E-01. + The total correlation energy is -1.899929844334 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.36417717E-01. + Largest element of DIIS residual : 0.16589846E-01. + The total correlation energy is -1.902292565412 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.10929008E-01. + Largest element of DIIS residual : 0.77121192E-02. + The total correlation energy is -1.920892945570 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39564223E-02. + Largest element of DIIS residual : 0.35902105E-02. + The total correlation energy is -1.922350754631 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36369746E-02. + Largest element of DIIS residual : 0.25319853E-02. + The total correlation energy is -1.923021552106 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14649304E-02. + Largest element of DIIS residual : -0.80910324E-03. + The total correlation energy is -1.924751796338 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.75794146E-03. + Largest element of DIIS residual : 0.31344561E-03. + The total correlation energy is -1.924307514840 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24475252E-03. + Largest element of DIIS residual : 0.15278061E-03. + The total correlation energy is -1.924218800145 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14352785E-03. + Largest element of DIIS residual : 0.11131874E-03. + The total correlation energy is -1.924356185828 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.67726394E-04. + Largest element of DIIS residual : 0.63259355E-04. + The total correlation energy is -1.924271151556 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.45893139E-04. + Largest element of DIIS residual : 0.29041801E-04. + The total correlation energy is -1.924315024802 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19648487E-04. + Largest element of DIIS residual : 0.16953582E-04. + The total correlation energy is -1.924324246043 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11465397E-04. + Largest element of DIIS residual : 0.79400533E-05. + The total correlation energy is -1.924315473691 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.99916055E-05. + Largest element of DIIS residual : 0.65970003E-05. + The total correlation energy is -1.924318932930 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.43158414E-05. + Largest element of DIIS residual : -0.18253999E-05. + The total correlation energy is -1.924322418163 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.26454453E-05. + Largest element of DIIS residual : -0.13876855E-05. + The total correlation energy is -1.924319462676 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.14286912E-05. + Largest element of DIIS residual : 0.11861001E-05. + The total correlation energy is -1.924321426438 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.90150175E-06. + Largest element of DIIS residual : -0.97977019E-06. + Amplitude equations converged in 19iterations. + The total correlation energy is -1.924321021597 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 182 ] 0.10481 [ 14 28 ] 0.10481 [ 13 33 ] 0.08153 +[ 13 25 ]-0.06878 [ 14 27 ]-0.06723 [ 23 181 ]-0.06723 +[ 13 38 ] 0.06004 [ 18 182 ]-0.05799 [ 8 28 ]-0.05799 +[ 13 32 ] 0.04777 [ 20 183 ] 0.04549 [ 13 29 ] 0.04528 +[ 10 33 ] 0.04357 [ 13 35 ]-0.03954 [ 13 36 ] 0.03736 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 3339 symmetry allowed elements): 0.2971842890. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 30 30]-0.05816 [ 24 24 184 184]-0.05816 [ 23 23 182 182]-0.03997 +[ 14 14 28 28]-0.03997 [ 23 15 182 30]-0.02951 [ 15 23 30 182]-0.02951 +[ 24 14 184 28]-0.02951 [ 14 24 28 184]-0.02951 [ 24 15 184 30]-0.02868 +[ 15 24 30 184]-0.02868 [ 23 14 182 28]-0.02711 [ 14 23 28 182]-0.02711 +[ 20 20 183 183]-0.02669 [ 8 8 31 31]-0.02540 [ 18 18 185 185]-0.02540 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 20567682 symmetry allowed elements): 0.6889556912. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.092208722046 -1715.440303401298 DIIS + 1 -1.702206465972 -1715.050301145224 DIIS + 2 -2.038669513260 -1715.386764192512 DIIS + 3 -1.899929844334 -1715.248024523586 DIIS + 4 -1.902292565412 -1715.250387244664 DIIS + 5 -1.920892945570 -1715.268987624822 DIIS + 6 -1.922350754631 -1715.270445433883 DIIS + 7 -1.923021552106 -1715.271116231358 DIIS + 8 -1.924751796338 -1715.272846475590 DIIS + 9 -1.924307514840 -1715.272402194092 DIIS + 10 -1.924218800145 -1715.272313479397 DIIS + 11 -1.924356185828 -1715.272450865080 DIIS + 12 -1.924271151556 -1715.272365830808 DIIS + 13 -1.924315024802 -1715.272409704054 DIIS + 14 -1.924324246043 -1715.272418925295 DIIS + 15 -1.924315473691 -1715.272410152943 DIIS + 16 -1.924318932930 -1715.272413612182 DIIS + 17 -1.924322418163 -1715.272417097415 DIIS + 18 -1.924319462676 -1715.272414141928 DIIS + 19 -1.924321021597 -1715.272415700849 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1715.272415700849 + E(CCSD + T(CCSD)) = -1715.435444308015 + E(CCSD(T)) = -1715.403218201212 + @CHECKOUT-I, Total execution time (CPU/WALL): 306334.41/ 11356.76 seconds. +--executable xvcc finished with status 0 in 11357.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.59409694E-01. + Largest element of DIIS residual : -0.59409694E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.59048807E-01. + Largest element of DIIS residual : 0.65436126E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.66905939E-02. + Largest element of DIIS residual : 0.27435316E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.15277597E-02. + Largest element of DIIS residual : -0.16916377E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.68941579E-03. + Largest element of DIIS residual : 0.54911498E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.51549356E-03. + Largest element of DIIS residual : -0.42476695E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16877987E-03. + Largest element of DIIS residual : 0.12037234E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10788459E-03. + Largest element of DIIS residual : -0.74397455E-04. + Convergence information after 9 iterations: + Largest element of residual vector : -0.36011070E-04. + Largest element of DIIS residual : -0.39806932E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25143471E-04. + Largest element of DIIS residual : -0.21614275E-04. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16891971E-04. + Largest element of DIIS residual : -0.11549380E-04. + Convergence information after 12 iterations: + Largest element of residual vector : -0.68084612E-05. + Largest element of DIIS residual : -0.35802282E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.42999962E-05. + Largest element of DIIS residual : -0.35629777E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.20694496E-05. + Largest element of DIIS residual : 0.20194906E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14045206E-05. + Largest element of DIIS residual : -0.13716502E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.97999334E-06. + Largest element of DIIS residual : 0.68824873E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9414.92/ 589.14 seconds. +--executable xlambda finished with status 0 in 589.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.12 seconds. +--executable xprepfc2f finished with status 0 in 0.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 308 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 184 + 2 124 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 4607933 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 35 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.348094679251972 0.0000000000D+00 + + + calling reload -8930811635965 -8930811636273 -8930811516331 -8930811421467 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000739 + E(SCF)= -1713.348094679251972 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 46 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 31 Partial Blocksize 0 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3426539008 -7111.4951540688 A1 A' (1) + 2 2 -31.9198383224 -868.5829586561 A1 A' (1) + 3 3 -27.4047600310 -745.7214321875 A1 A' (1) + 4 4 -27.3950119829 -745.4561743130 E A' (1) + 5 185 -27.3950119829 -745.4561743130 E A'' (2) + 6 5 -20.6603125606 -562.1956862507 A1 A' (1) + 7 6 -20.6584530693 -562.1450869210 A' (1) + 8 186 -20.6584529478 -562.1450836129 A'' (2) + 9 7 -20.6584529478 -562.1450836129 A' (1) + 10 8 -11.3847098338 -309.7937041857 A1 A' (1) + 11 9 -11.3846321038 -309.7915890436 A' (1) + 12 187 -11.3846305046 -309.7915455290 A'' (2) + 13 10 -11.3846305046 -309.7915455290 A' (1) + 14 11 -4.1214060330 -112.1491597099 A1 A' (1) + 15 12 -2.7099002350 -73.7401342695 A1 A' (1) + 16 13 -2.6992240025 -73.4496192132 E A' (1) + 17 188 -2.6992240025 -73.4496192132 E A'' (2) + 18 14 -1.5062194814 -40.9863157943 A1 A' (1) + 19 189 -1.5045752667 -40.9415744362 E A'' (2) + 20 15 -1.5045752667 -40.9415744361 E A' (1) + 21 16 -1.5043902076 -40.9365387213 A1 A' (1) + 22 17 -0.8401166060 -22.8607350666 A1 A' (1) + 23 190 -0.8058677225 -21.9287755665 E A'' (2) + 24 18 -0.8058677225 -21.9287755665 E A' (1) + 25 19 -0.8013421020 -21.8056271734 A1 A' (1) + 26 20 -0.7075122056 -19.2523858879 A1 A' (1) + 27 191 -0.6621561251 -18.0181841906 E A'' (2) + 28 21 -0.6621561251 -18.0181841906 E A' (1) + 29 22 -0.6468407682 -17.6014321419 E A' (1) + 30 192 -0.6468407682 -17.6014321419 E A'' (2) + 31 23 -0.6409548714 -17.4412687484 A1 A' (1) + 32 193 -0.6370062399 -17.3338210227 A2 A'' (2) + 33 194 -0.6336580361 -17.2427117656 E A'' (2) + 34 24 -0.6336580361 -17.2427117656 E A' (1) + 35 195 -0.6193081037 -16.8522302530 E A'' (2) + 36 25 -0.6193081037 -16.8522302530 E A' (1) + 37 26 -0.6009470732 -16.3526012123 A1 A' (1) + 38 27 -0.4912543360 -13.3677100834 E A' (1) + 39 196 -0.4912543360 -13.3677100834 E A'' (2) + 40 28 -0.3377921023 -9.1917904045 E A' (1) + 41 197 -0.3377921023 -9.1917904044 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0219881886 0.5983290308 A1 A' (1) + 43 30 0.0770557285 2.0967929707 A1 A' (1) + 44 198 0.1022350507 2.7819571605 E A'' (2) + 45 31 0.1022350507 2.7819571606 E A' (1) + 46 199 0.1138582301 3.0982399523 E A'' (2) + 47 32 0.1138582301 3.0982399523 E A' (1) + 48 33 0.1246470356 3.3918182766 A1 A' (1) + 49 200 0.1386353520 3.7724597149 A2 A'' (2) + 50 201 0.1518360259 4.1316683150 E A'' (2) + 51 34 0.1518360259 4.1316683151 E A' (1) + 52 202 0.1957350705 5.3262220478 E A'' (2) + 53 35 0.1957350705 5.3262220480 E A' (1) + 54 36 0.2466035889 6.7104248066 A1 A' (1) + 55 37 0.2811637815 7.6508554569 A1 A' (1) + 56 203 0.3350476034 9.1171087928 E A'' (2) + 57 38 0.3350476035 9.1171087973 E A' (1) + 58 39 0.3535626002 9.6209274707 A1 A' (1) + 59 40 0.3702662388 10.0754565852 A1 A' (1) + 60 41 0.3713574850 10.1051509016 E A' (1) + 61 204 0.3713574850 10.1051509017 E A'' (2) + 62 42 0.4371769739 11.8961902511 A1 A' (1) + 63 205 0.4434599450 12.0671585865 E A'' (2) + 64 43 0.4434599452 12.0671585923 E A' (1) + 65 206 0.4850610208 13.1991814101 E A'' (2) + 66 44 0.4850610209 13.1991814109 E A' (1) + 67 45 0.5190277609 14.1234633969 E A' (1) + 68 207 0.5190277609 14.1234633969 E A'' (2) + 69 46 0.5241122961 14.2618206336 A1 A' (1) + 70 208 0.5285446464 14.3824310159 A2 A'' (2) + 71 209 0.5627067574 15.3120293170 E A'' (2) + 72 47 0.5627067574 15.3120293170 E A' (1) + 73 48 0.5664037227 15.4126288566 A1 A' (1) + 74 210 0.6429223105 17.4948054862 E A'' (2) + 75 49 0.6429223113 17.4948055097 E A' (1) + 76 50 0.6724963665 18.2995564652 A1 A' (1) + 77 211 0.6962704062 18.9464809732 E A'' (2) + 78 51 0.6962704063 18.9464809756 E A' (1) + 79 52 0.7119704411 19.3737006413 A1 A' (1) + 80 53 0.7306344008 19.8815728065 A1 A' (1) + 81 54 0.7629037098 20.7596653450 A1 A' (1) + 82 212 0.7656599727 20.8346670717 E A'' (2) + 83 55 0.7656599727 20.8346670720 E A' (1) + 84 213 0.8162357242 22.2109032365 E A'' (2) + 85 56 0.8162357242 22.2109032366 E A' (1) + 86 214 0.8206745245 22.3316891315 A2 A'' (2) + 87 57 0.8577396947 23.3402836902 E A' (1) + 88 215 0.8577396947 23.3402836902 E A'' (2) + 89 58 0.8583696456 23.3574255266 A1 A' (1) + 90 216 0.8866078047 24.1258248988 E A'' (2) + 91 59 0.8866078047 24.1258248993 E A' (1) + 92 217 0.9013400968 24.5267109471 A2 A'' (2) + 93 60 0.9350926771 25.4451653510 A1 A' (1) + 94 218 0.9514334915 25.8898215181 E A'' (2) + 95 61 0.9514334916 25.8898215186 E A' (1) + 96 219 0.9710816272 26.4244744703 E A'' (2) + 97 62 0.9710816273 26.4244744736 E A' (1) + 98 220 1.0179391447 27.6995323447 E A'' (2) + 99 63 1.0179391450 27.6995323512 E A' (1) + 100 64 1.0337158976 28.1288396153 A1 A' (1) + 101 221 1.0963250464 29.8325211686 E A'' (2) + 102 65 1.0963250473 29.8325211929 E A' (1) + 103 222 1.1216994048 30.5229925649 E A'' (2) + 104 66 1.1216994051 30.5229925712 E A' (1) + 105 67 1.1287350249 30.7144415196 A1 A' (1) + 106 223 1.1616401036 31.6098342329 A2 A'' (2) + 107 224 1.2363384538 33.6424796791 E A'' (2) + 108 68 1.2363384557 33.6424797289 E A' (1) + 109 69 1.2380490641 33.6890277525 A1 A' (1) + 110 70 1.3163031515 35.8184297271 A1 A' (1) + 111 225 1.3734702141 37.3740245833 E A'' (2) + 112 71 1.3734702142 37.3740245861 E A' (1) + 113 72 1.4180140485 38.5861239415 A1 A' (1) + 114 226 1.4650774950 39.8667854280 E A'' (2) + 115 73 1.4650774951 39.8667854293 E A' (1) + 116 227 1.4684594362 39.9588127245 E A'' (2) + 117 74 1.4684594362 39.9588127247 E A' (1) + 118 75 1.5001172720 40.8202662322 A1 A' (1) + 119 76 1.5128407136 41.1664886797 A1 A' (1) + 120 228 1.6466218617 44.8068587946 E A'' (2) + 121 77 1.6466218618 44.8068587955 E A' (1) + 122 78 1.7518506338 47.6702792552 A1 A' (1) + 123 229 1.7751557346 48.3044432895 A2 A'' (2) + 124 230 1.7909049795 48.7330020306 E A'' (2) + 125 79 1.7909049795 48.7330020306 E A' (1) + 126 231 1.8456894519 50.2237633132 E A'' (2) + 127 80 1.8456894519 50.2237633135 E A' (1) + 128 232 1.8752411030 51.0279046201 E A'' (2) + 129 81 1.8752411030 51.0279046208 E A' (1) + 130 82 1.9104530029 51.9860691304 A1 A' (1) + 131 233 1.9244393095 52.3666558820 E A'' (2) + 132 83 1.9244393096 52.3666558828 E A' (1) + 133 234 2.1787898234 59.2878852337 A2 A'' (2) + 134 235 2.1823980072 59.3860689056 E A'' (2) + 135 84 2.1823980074 59.3860689098 E A' (1) + 136 85 2.2399264315 60.9514969153 A1 A' (1) + 137 236 2.2436900653 61.0539105964 E A'' (2) + 138 86 2.2436900653 61.0539105970 E A' (1) + 139 87 2.2675539526 61.7032799848 A1 A' (1) + 140 237 2.3020864020 62.6429557036 E A'' (2) + 141 88 2.3020864020 62.6429557039 E A' (1) + 142 89 2.3337423119 63.5043568052 A1 A' (1) + 143 238 2.3514700098 63.9867519896 E A'' (2) + 144 90 2.3514700098 63.9867519897 E A' (1) + 145 239 2.3912162089 65.0683010524 A2 A'' (2) + 146 91 2.4225443330 65.9207826478 A1 A' (1) + 147 240 2.4349763096 66.2590739300 E A'' (2) + 148 92 2.4349763097 66.2590739338 E A' (1) + 149 241 2.4641733339 67.0535653531 E A'' (2) + 150 93 2.4641733339 67.0535653535 E A' (1) + 151 94 2.4718146779 67.2614968939 A1 A' (1) + 152 242 2.5085516649 68.2611611313 E A'' (2) + 153 95 2.5085516649 68.2611611321 E A' (1) + 154 96 2.5371813557 69.0402146253 A1 A' (1) + 155 243 2.5690684382 69.9079062537 E A'' (2) + 156 97 2.5690684384 69.9079062591 E A' (1) + 157 244 2.7231714345 74.1012619672 E A'' (2) + 158 98 2.7231714345 74.1012619680 E A' (1) + 159 99 2.7397439646 74.5522234378 A1 A' (1) + 160 245 2.7580081193 75.0492163537 A2 A'' (2) + 161 246 2.7580240856 75.0496508203 E A'' (2) + 162 100 2.7580240858 75.0496508243 E A' (1) + 163 101 2.8143821351 76.5832313124 A1 A' (1) + 164 247 2.8543776192 77.6715637645 A2 A'' (2) + 165 248 2.8968870689 78.8283046978 E A'' (2) + 166 102 2.8968870689 78.8283046978 E A' (1) + 167 249 2.9240802669 79.5682692355 A2 A'' (2) + 168 250 2.9292223929 79.7081935980 E A'' (2) + 169 103 2.9292223930 79.7081935997 E A' (1) + 170 104 2.9303240824 79.7381720924 A1 A' (1) + 171 105 2.9500073518 80.2737810827 A1 A' (1) + 172 106 2.9767293735 81.0009242590 E A' (1) + 173 251 2.9767293735 81.0009242591 E A'' (2) + 174 107 3.0815130528 83.8522331308 A1 A' (1) + 175 252 3.0907078592 84.1024365332 E A'' (2) + 176 108 3.0907078592 84.1024365333 E A' (1) + 177 253 3.1061289379 84.5220654202 A2 A'' (2) + 178 254 3.1578691734 85.9299888039 E A'' (2) + 179 109 3.1578691734 85.9299888044 E A' (1) + 180 255 3.2023835697 87.1412871083 E A'' (2) + 181 110 3.2023835697 87.1412871099 E A' (1) + 182 111 3.2219980298 87.6750237024 A1 A' (1) + 183 256 3.2490875054 88.4121658091 A2 A'' (2) + 184 112 3.2639724019 88.8172044345 A1 A' (1) + 185 257 3.2839822736 89.3617007247 E A'' (2) + 186 113 3.2839822736 89.3617007253 E A' (1) + 187 258 3.3396539626 90.8766044000 E A'' (2) + 188 114 3.3396539626 90.8766044007 E A' (1) + 189 259 3.3701438949 91.7062776361 E A'' (2) + 190 115 3.3701438951 91.7062776440 E A' (1) + 191 260 3.3781860709 91.9251163719 E A'' (2) + 192 116 3.3781860709 91.9251163727 E A' (1) + 193 117 3.3875052090 92.1787030117 A1 A' (1) + 194 261 3.4442261716 93.7221588716 A2 A'' (2) + 195 262 3.4521176045 93.9368956766 E A'' (2) + 196 118 3.4521176045 93.9368956771 E A' (1) + 197 119 3.4786279791 94.6582796460 A1 A' (1) + 198 263 3.5466012369 96.5079260238 E A'' (2) + 199 120 3.5466012369 96.5079260255 E A' (1) + 200 121 3.6357665616 98.9342378608 A1 A' (1) + 201 264 3.7222145106 101.2866061458 E A'' (2) + 202 122 3.7222145124 101.2866061943 E A' (1) + 203 123 3.8191008663 103.9230179175 A1 A' (1) + 204 265 3.8440958425 104.6031657978 E A'' (2) + 205 124 3.8440958427 104.6031658022 E A' (1) + 206 125 3.8480764151 104.7114826837 A1 A' (1) + 207 266 3.9404866422 107.2260928047 E A'' (2) + 208 126 3.9404866423 107.2260928055 E A' (1) + 209 267 3.9472689357 107.4106483920 E A'' (2) + 210 127 3.9472689357 107.4106483924 E A' (1) + 211 268 4.0244139384 109.5098706369 A2 A'' (2) + 212 128 4.0440780363 110.0449579443 A1 A' (1) + 213 269 4.0991022148 111.5422419625 E A'' (2) + 214 129 4.0991022148 111.5422419626 E A' (1) + 215 130 4.1309324542 112.4083868108 A1 A' (1) + 216 270 4.6141883254 125.5584476011 E A'' (2) + 217 131 4.6141883254 125.5584476023 E A' (1) + 218 271 4.6235945806 125.8144048185 E A'' (2) + 219 132 4.6235945806 125.8144048187 E A' (1) + 220 133 4.6258366008 125.8754132901 A1 A' (1) + 221 272 4.6594903376 126.7911780262 E A'' (2) + 222 134 4.6594903377 126.7911780268 E A' (1) + 223 273 4.6831111048 127.4339317765 A2 A'' (2) + 224 135 4.7555023445 129.4037975567 A1 A' (1) + 225 136 4.8654082120 132.3944882545 A1 A' (1) + 226 274 4.9269478262 134.0690662893 E A'' (2) + 227 137 4.9269478268 134.0690663071 E A' (1) + 228 275 4.9975941903 135.9914515908 E A'' (2) + 229 138 4.9975941904 135.9914515914 E A' (1) + 230 139 5.0243119383 136.7184784751 A1 A' (1) + 231 140 5.2369326665 142.5041826286 A1 A' (1) + 232 276 5.4746182969 148.9719374444 E A'' (2) + 233 141 5.4746182969 148.9719374464 E A' (1) + 234 277 5.5229523759 150.2871746014 A2 A'' (2) + 235 142 5.5245189010 150.3298019155 A1 A' (1) + 236 278 5.5250275283 150.3436423675 A2 A'' (2) + 237 143 5.5251222620 150.3462202039 E A' (1) + 238 279 5.5251222620 150.3462202039 E A'' (2) + 239 144 5.5259542019 150.3688584398 A1 A' (1) + 240 280 5.5261766937 150.3749127496 E A'' (2) + 241 145 5.5261766937 150.3749127496 E A' (1) + 242 281 5.8596879883 159.4502164534 E A'' (2) + 243 146 5.8596879883 159.4502164534 E A' (1) + 244 282 5.9010582188 160.5759576577 A2 A'' (2) + 245 147 5.9209358190 161.1168546586 A1 A' (1) + 246 283 5.9219497984 161.1444464400 E A'' (2) + 247 148 5.9219497984 161.1444464400 E A' (1) + 248 284 5.9361863318 161.5318422092 E A'' (2) + 249 149 5.9361863318 161.5318422092 E A' (1) + 250 285 6.0931187958 165.8021916532 E A'' (2) + 251 150 6.0931187958 165.8021916552 E A' (1) + 252 151 6.0934822250 165.8120810653 A1 A' (1) + 253 286 6.7517167912 183.7235542148 E A'' (2) + 254 152 6.7517167912 183.7235542148 E A' (1) + 255 287 6.7522552302 183.7382058832 A2 A'' (2) + 256 288 6.7598730505 183.9454973132 E A'' (2) + 257 153 6.7598730505 183.9454973132 E A' (1) + 258 154 6.7639062896 184.0552473284 A1 A' (1) + 259 289 6.7705189139 184.2351859823 E A'' (2) + 260 155 6.7705189139 184.2351859824 E A' (1) + 261 290 6.7749911986 184.3568830368 E A'' (2) + 262 156 6.7749911986 184.3568830371 E A' (1) + 263 157 6.7865438942 184.6712478662 A1 A' (1) + 264 291 6.8178744675 185.5237961088 A2 A'' (2) + 265 158 6.8325730706 185.9237654324 E A' (1) + 266 292 6.8325730706 185.9237654324 E A'' (2) + 267 159 6.8857740690 187.3714381980 E A' (1) + 268 293 6.8857740690 187.3714381980 E A'' (2) + 269 160 6.9515943015 189.1624977806 A1 A' (1) + 270 161 6.9785648252 189.8964030405 A1 A' (1) + 271 294 7.0078765225 190.6940148730 E A'' (2) + 272 162 7.0078765225 190.6940148745 E A' (1) + 273 295 7.2653819294 197.7010932279 E A'' (2) + 274 163 7.2653819294 197.7010932279 E A' (1) + 275 164 7.2732911842 197.9163149930 A1 A' (1) + 276 296 7.2858203471 198.2572508494 E A'' (2) + 277 165 7.2858203471 198.2572508494 E A' (1) + 278 297 7.2947568333 198.5004249994 A2 A'' (2) + 279 298 7.2993455272 198.6252897096 E A'' (2) + 280 166 7.2993455272 198.6252897101 E A' (1) + 281 167 7.4940626368 203.9238116334 E A' (1) + 282 299 7.4940626368 203.9238116335 E A'' (2) + 283 168 7.4940852820 203.9244278417 A1 A' (1) + 284 169 7.5128546296 204.4351677551 A1 A' (1) + 285 170 7.9358793455 215.9462554865 A1 A' (1) + 286 300 7.9748806335 217.0075344873 E A'' (2) + 287 171 7.9748806337 217.0075344934 E A' (1) + 288 172 8.1409358230 221.5261259143 A1 A' (1) + 289 301 8.9706904206 244.1048963986 A2 A'' (2) + 290 173 9.0270472166 245.6384427799 A1 A' (1) + 291 302 9.0401325678 245.9945132903 E A'' (2) + 292 174 9.0401325678 245.9945132904 E A' (1) + 293 303 9.0759509775 246.9691817677 E A'' (2) + 294 175 9.0759509775 246.9691817678 E A' (1) + 295 176 9.1459991012 248.8752881190 A1 A' (1) + 296 304 9.2194710096 250.8745603885 E A'' (2) + 297 177 9.2194710097 250.8745603907 E A' (1) + 298 305 9.6076126455 261.4364312544 E A'' (2) + 299 178 9.6076126455 261.4364312544 E A' (1) + 300 306 9.8327698879 267.5632713043 A2 A'' (2) + 301 307 9.9368546321 270.3955611853 E A'' (2) + 302 179 9.9368546322 270.3955611879 E A' (1) + 303 180 10.0586824974 273.7106659364 A1 A' (1) + 304 181 10.2002426337 277.5627130784 A1 A' (1) + 305 308 14.6112848970 397.5932752982 E A'' (2) + 306 182 14.6112848970 397.5932752995 E A' (1) + 307 183 14.6535065222 398.7421841299 A1 A' (1) + 308 184 14.8608123546 404.3832626167 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.92/ 8.73 seconds. +--executable xvscf finished with status 0 in 8.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 150117834 AO integrals were read. + 174861307 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 112674664 AO integrals were read. + 131893742 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 218641028 AO integrals were read. + 260265056 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3426539 1 155 5.5245189 1 + 2 -31.9198383 1 156 5.5251223 1 + 3 -27.4047600 1 157 5.5259542 1 + 4 -27.3950120 1 158 5.5261767 1 + 5 -20.6603126 1 159 5.8596880 1 + 6 -20.6584531 1 160 5.9209358 1 + 7 -20.6584529 1 161 5.9219498 1 + 8 -11.3847098 1 162 5.9361863 1 + 9 -11.3846321 1 163 6.0931188 1 + 10 -11.3846305 1 164 6.0934822 1 + 11 -4.1214060 1 165 6.7517168 1 + 12 -2.7099002 1 166 6.7598731 1 + 13 -2.6992240 1 167 6.7639063 1 + 14 -1.5062195 1 168 6.7705189 1 + 15 -1.5045753 1 169 6.7749912 1 + 16 -1.5043902 1 170 6.7865439 1 + 17 -0.8401166 1 171 6.8325731 1 + 18 -0.8058677 1 172 6.8857741 1 + 19 -0.8013421 1 173 6.9515943 1 + 20 -0.7075122 1 174 6.9785648 1 + 21 -0.6621561 1 175 7.0078765 1 + 22 -0.6468408 1 176 7.2653819 1 + 23 -0.6409549 1 177 7.2732912 1 + 24 -0.6336580 1 178 7.2858203 1 + 25 -0.6193081 1 179 7.2993455 1 + 26 -0.6009471 1 180 7.4940626 1 + 27 -0.4912543 1 181 7.4940853 1 + 28 -0.3377921 1 182 7.5128546 1 + 29 -27.3950120 2 183 7.9358793 1 + 30 -20.6584529 2 184 7.9748806 1 + 31 -11.3846305 2 185 8.1409358 1 + 32 -2.6992240 2 186 9.0270472 1 + 33 -1.5045753 2 187 9.0401326 1 + 34 -0.8058677 2 188 9.0759510 1 + 35 -0.6621561 2 189 9.1459991 1 + 36 -0.6468408 2 190 9.2194710 1 + 37 -0.6370062 2 191 9.6076126 1 + 38 -0.6336580 2 192 9.9368546 1 + 39 -0.6193081 2 193 10.0586825 1 + 40 -0.4912543 2 194 10.2002426 1 + 41 -0.3377921 2 195 14.6112849 1 + 42 0.0219882 1 196 14.6535065 1 + 43 0.0770557 1 197 14.8608124 1 + 44 0.1022351 1 198 0.1022351 2 + 45 0.1138582 1 199 0.1138582 2 + 46 0.1246470 1 200 0.1386354 2 + 47 0.1518360 1 201 0.1518360 2 + 48 0.1957351 1 202 0.1957351 2 + 49 0.2466036 1 203 0.3350476 2 + 50 0.2811638 1 204 0.3713575 2 + 51 0.3350476 1 205 0.4434599 2 + 52 0.3535626 1 206 0.4850610 2 + 53 0.3702662 1 207 0.5190278 2 + 54 0.3713575 1 208 0.5285446 2 + 55 0.4371770 1 209 0.5627068 2 + 56 0.4434599 1 210 0.6429223 2 + 57 0.4850610 1 211 0.6962704 2 + 58 0.5190278 1 212 0.7656600 2 + 59 0.5241123 1 213 0.8162357 2 + 60 0.5627068 1 214 0.8206745 2 + 61 0.5664037 1 215 0.8577397 2 + 62 0.6429223 1 216 0.8866078 2 + 63 0.6724964 1 217 0.9013401 2 + 64 0.6962704 1 218 0.9514335 2 + 65 0.7119704 1 219 0.9710816 2 + 66 0.7306344 1 220 1.0179391 2 + 67 0.7629037 1 221 1.0963250 2 + 68 0.7656600 1 222 1.1216994 2 + 69 0.8162357 1 223 1.1616401 2 + 70 0.8577397 1 224 1.2363385 2 + 71 0.8583696 1 225 1.3734702 2 + 72 0.8866078 1 226 1.4650775 2 + 73 0.9350927 1 227 1.4684594 2 + 74 0.9514335 1 228 1.6466219 2 + 75 0.9710816 1 229 1.7751557 2 + 76 1.0179391 1 230 1.7909050 2 + 77 1.0337159 1 231 1.8456895 2 + 78 1.0963250 1 232 1.8752411 2 + 79 1.1216994 1 233 1.9244393 2 + 80 1.1287350 1 234 2.1787898 2 + 81 1.2363385 1 235 2.1823980 2 + 82 1.2380491 1 236 2.2436901 2 + 83 1.3163032 1 237 2.3020864 2 + 84 1.3734702 1 238 2.3514700 2 + 85 1.4180140 1 239 2.3912162 2 + 86 1.4650775 1 240 2.4349763 2 + 87 1.4684594 1 241 2.4641733 2 + 88 1.5001173 1 242 2.5085517 2 + 89 1.5128407 1 243 2.5690684 2 + 90 1.6466219 1 244 2.7231714 2 + 91 1.7518506 1 245 2.7580081 2 + 92 1.7909050 1 246 2.7580241 2 + 93 1.8456895 1 247 2.8543776 2 + 94 1.8752411 1 248 2.8968871 2 + 95 1.9104530 1 249 2.9240803 2 + 96 1.9244393 1 250 2.9292224 2 + 97 2.1823980 1 251 2.9767294 2 + 98 2.2399264 1 252 3.0907079 2 + 99 2.2436901 1 253 3.1061289 2 + 100 2.2675540 1 254 3.1578692 2 + 101 2.3020864 1 255 3.2023836 2 + 102 2.3337423 1 256 3.2490875 2 + 103 2.3514700 1 257 3.2839823 2 + 104 2.4225443 1 258 3.3396540 2 + 105 2.4349763 1 259 3.3701439 2 + 106 2.4641733 1 260 3.3781861 2 + 107 2.4718147 1 261 3.4442262 2 + 108 2.5085517 1 262 3.4521176 2 + 109 2.5371814 1 263 3.5466012 2 + 110 2.5690684 1 264 3.7222145 2 + 111 2.7231714 1 265 3.8440958 2 + 112 2.7397440 1 266 3.9404866 2 + 113 2.7580241 1 267 3.9472689 2 + 114 2.8143821 1 268 4.0244139 2 + 115 2.8968871 1 269 4.0991022 2 + 116 2.9292224 1 270 4.6141883 2 + 117 2.9303241 1 271 4.6235946 2 + 118 2.9500074 1 272 4.6594903 2 + 119 2.9767294 1 273 4.6831111 2 + 120 3.0815131 1 274 4.9269478 2 + 121 3.0907079 1 275 4.9975942 2 + 122 3.1578692 1 276 5.4746183 2 + 123 3.2023836 1 277 5.5229524 2 + 124 3.2219980 1 278 5.5250275 2 + 125 3.2639724 1 279 5.5251223 2 + 126 3.2839823 1 280 5.5261767 2 + 127 3.3396540 1 281 5.8596880 2 + 128 3.3701439 1 282 5.9010582 2 + 129 3.3781861 1 283 5.9219498 2 + 130 3.3875052 1 284 5.9361863 2 + 131 3.4521176 1 285 6.0931188 2 + 132 3.4786280 1 286 6.7517168 2 + 133 3.5466012 1 287 6.7522552 2 + 134 3.6357666 1 288 6.7598731 2 + 135 3.7222145 1 289 6.7705189 2 + 136 3.8191009 1 290 6.7749912 2 + 137 3.8440958 1 291 6.8178745 2 + 138 3.8480764 1 292 6.8325731 2 + 139 3.9404866 1 293 6.8857741 2 + 140 3.9472689 1 294 7.0078765 2 + 141 4.0440780 1 295 7.2653819 2 + 142 4.0991022 1 296 7.2858203 2 + 143 4.1309325 1 297 7.2947568 2 + 144 4.6141883 1 298 7.2993455 2 + 145 4.6235946 1 299 7.4940626 2 + 146 4.6258366 1 300 7.9748806 2 + 147 4.6594903 1 301 8.9706904 2 + 148 4.7555023 1 302 9.0401326 2 + 149 4.8654082 1 303 9.0759510 2 + 150 4.9269478 1 304 9.2194710 2 + 151 4.9975942 1 305 9.6076126 2 + 152 5.0243119 1 306 9.8327699 2 + 153 5.2369327 1 307 9.9368546 2 + 154 5.4746183 1 308 14.6112849 2 +------------------------------------------------------------------------ + -261.34265390082231 -31.919838322373852 -27.404760030960858 -27.395011982853433 -20.660312560614962 -20.658453069348955 -20.658452947780141 -11.384709833814879 -11.384632103768222 -11.384630504636778 -4.1214060329566511 -2.7099002349703425 -2.6992240024501801 -1.5062194814495515 -1.5045752666928951 -1.5043902075666384 -0.84011660599926963 -0.80586772249340044 -0.80134210204973699 -0.70751220564028472 -0.66215612509270794 -0.64684076818770442 -0.64095487142382035 -0.63365803613037774 -0.61930810371673839 -0.60094707321096874 -0.49125433598676654 -0.33779210227433687 -27.395011982852985 -20.658452947780390 -11.384630504637483 -2.6992240024500296 -1.5045752666937506 -0.80586772249367311 -0.66215612509287936 -0.64684076818736191 -0.63700623992063654 -0.63365803613057281 -0.61930810371692180 -0.49125433598615592 -0.33779210227128320 2.1988188620224426E-002 7.7055728476335711E-002 0.10223505066515103 0.11385823009380197 0.12464703564539073 0.15183602591633441 0.19573507049202937 0.24660358894494253 0.28116378151256843 0.33504760354543139 0.35356260022956232 0.37026623884218518 0.37135748495710497 0.43717697392345745 0.44345994523505677 0.48506102085416769 0.51902776089120983 0.52411229609327448 0.56270675738678322 0.56640372266448846 0.64292231131874122 0.67249636654639722 0.69627040628812620 0.71197044106394591 0.73063440083988040 0.76290370981158806 0.76565997273122310 0.81623572422436896 0.85773969471191258 0.85836964564538942 0.88660780470589862 0.93509267709633015 0.95143349156543799 0.97108162731636904 1.0179391449524817 1.0337158975626428 1.0963250472922501 1.1216994050794975 1.1287350248997232 1.2363384556514621 1.2380490641475119 1.3163031515357546 1.3734702141641875 1.4180140485424348 1.4650774950770433 1.4684594361594412 1.5001172719583846 1.5128407135561843 1.6466218617723551 1.7518506337752964 1.7909049795181919 1.8456894519181621 1.8752411029861675 1.9104530029305700 1.9244393095738705 2.1823980073650722 2.2399264314968570 2.2436900652778151 2.2675539526140800 2.3020864019685403 2.3337423118750951 2.3514700097778838 2.4225443329662268 2.4349763097218071 2.4641733339254723 2.4718146778937866 2.5085516648940742 2.5371813556997305 2.5690684384351692 2.7231714344974098 2.7397439645710371 2.7580240857703928 2.8143821351030249 2.8968870688810049 2.9292223929974326 2.9303240823996655 2.9500073518007079 2.9767293734515863 3.0815130527602532 3.0907078591697945 3.1578691733976720 3.2023835697326413 3.2219980297814024 3.2639724018787555 3.2839822735845341 3.3396539626380406 3.3701438951476308 3.3781860709313554 3.3875052090051154 3.4521176044685657 3.4786279791287256 3.5466012369486517 3.6357665616092762 3.7222145124131916 3.8191008663474433 3.8440958427060243 3.8480764150972693 3.9404866422735632 3.9472689357040927 4.0440780362636595 4.0991022147951490 4.1309324542029220 4.6141883254011171 4.6235945805921244 4.6258366007989977 4.6594903376658880 4.7555023445342828 4.8654082120105571 4.9269478268073641 4.9975941903554810 5.0243119383295411 5.2369326665195777 5.4746182969291945 5.5245189009959121 5.5251222620268159 5.5259542019404426 5.5261766937452501 5.8596879882792301 5.9209358190383297 5.9219497984075016 5.9361863318289441 6.0931187958342479 6.0934822249905576 6.7517167912458662 6.7598730505275135 6.7639062896165338 6.7705189138736044 6.7749911986124642 6.7865438942088456 6.8325730705917866 6.8857740690248121 6.9515943015449109 6.9785648252068375 7.0078765225325483 7.2653819293856428 7.2732911841965358 7.2858203471359388 7.2993455272123695 7.4940626367923668 7.4940852820328283 7.5128546296205965 7.9358793454981873 7.9748806337208311 8.1409358229944271 9.0270472165651157 9.0401325678429991 9.0759509774780369 9.1459991012059660 9.2194710097205537 9.6076126454650943 9.9368546322383384 10.058682497427517 10.200242633692319 14.611284897022651 14.653506522195908 14.860812354607747 0.10223505066165195 0.11385823009340229 0.13863535195757989 0.15183602591171039 0.19573507048631869 0.33504760337773493 0.37135748495861604 0.44345994502065084 0.48506102082738844 0.51902776089165403 0.52854464635273612 0.56270675738539966 0.64292231045312942 0.69627040619968139 0.76565997272084962 0.81623572421773283 0.82067452445284927 0.85773969471203992 0.88660780468988976 0.90134009677198390 0.95143349154812518 0.97108162719448077 1.0179391447161643 1.0963250463996725 1.1216994048498454 1.1616401036374711 1.2363384538220648 1.3734702140629580 1.4650774950305623 1.4684594361509562 1.6466218617375761 1.7751557346234574 1.7909049795173979 1.8456894519084679 1.8752411029597240 1.9244393095417800 2.1787898234432062 2.1823980072090956 2.2436900652528049 2.3020864019593938 2.3514700097743413 2.3912162088907070 2.4349763095829720 2.4641733339091720 2.5085516648641812 2.5690684382361155 2.7231714344683549 2.7580081192679384 2.7580240856225320 2.8543776192025514 2.8968870688787240 2.9240802669200465 2.9292223929358689 2.9767293734534990 3.0907078591692270 3.1061289379440851 3.1578691733813598 3.2023835696769027 3.2490875053819570 3.2839822735631530 3.3396539626149013 3.3701438948562541 3.3781860709050267 3.4442261715962665 3.4521176044518915 3.5466012368844813 3.7222145106316393 3.8440958425426337 3.9404866422460882 3.9472689356922874 4.0244139383554556 4.0991022147919640 4.6141883253579401 4.6235945805871355 4.6594903376413832 4.6831111047642722 4.9269478261539899 4.9975941903360308 5.4746182968560699 5.5229523759327570 5.5250275282785637 5.5251222620271223 5.5261766937445147 5.8596879882759065 5.9010582188079166 5.9219497984066480 5.9361863318272130 6.0931187957616686 6.7517167912454878 6.7522552301847858 6.7598730505272240 6.7705189138729480 6.7749911986030664 6.8178744675207579 6.8325730705929031 6.8857740690256195 7.0078765224772077 7.2653819293855602 7.2858203471338374 7.2947568332530786 7.2993455271942098 7.4940626367974161 7.9748806334944113 8.9706904206348046 9.0401325678378033 9.0759509774768681 9.2194710096390651 9.6076126454632469 9.8327698879262790 9.9368546321424844 14.611284896973489 + @CHECKOUT-I, Total execution time (CPU/WALL): 2495.58/ 725.66 seconds. +--executable xvtran finished with status 0 in 725.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 320356268 + PPPH 196196912 + PPHH 30062176 + PHPH 15471702 + PHHH 4744631 + HHHH 188416 + + TOTAL 567020105 + @CHECKOUT-I, Total execution time (CPU/WALL): 76.64/ 71.50 seconds. +--executable xintprc finished with status 0 in 72.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.38/ 13.43 seconds. +--executable xfillfc finished with status 0 in 13.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00125 2.00125 2.00079 2.00009 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98047 1.98033 1.98033 1.98020 1.96124 1.96117 1.96117 + 1.95993 1.94988 1.93894 1.93894 1.93824 1.93824 1.93617 1.93493 + 1.93493 1.93126 1.92997 1.92997 1.91399 1.90389 1.90389 1.87487 + 1.87487 0.11991 0.11991 0.10216 0.10216 0.08520 0.07811 0.06825 + 0.06642 0.06642 0.02748 0.02612 0.02612 0.02389 0.02335 0.02335 + 0.02093 0.01784 0.01784 0.01312 0.01284 0.01284 0.01244 0.01224 + 0.01038 0.01011 0.01011 0.00924 0.00922 0.00922 0.00905 0.00905 + 0.00868 0.00868 0.00865 0.00865 0.00847 0.00801 0.00798 0.00792 + 0.00792 0.00742 0.00709 0.00706 0.00706 0.00697 0.00697 0.00658 + 0.00658 0.00594 0.00594 0.00541 0.00541 0.00536 0.00499 0.00446 + 0.00446 0.00422 0.00387 0.00387 0.00335 0.00335 0.00330 0.00307 + 0.00307 0.00305 0.00294 0.00274 0.00274 0.00253 0.00242 0.00242 + 0.00225 0.00225 0.00225 0.00211 0.00211 0.00183 0.00174 0.00159 + 0.00159 0.00156 0.00156 0.00156 0.00144 0.00144 0.00141 0.00138 + 0.00126 0.00126 0.00116 0.00115 0.00108 0.00108 0.00107 0.00100 + 0.00100 0.00091 0.00091 0.00086 0.00086 0.00077 0.00075 0.00073 + 0.00073 0.00071 0.00071 0.00070 0.00065 0.00065 0.00065 0.00064 + 0.00063 0.00060 0.00060 0.00055 0.00053 0.00053 0.00052 0.00052 + 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00048 + 0.00048 0.00048 0.00047 0.00047 0.00046 0.00044 0.00044 0.00042 + 0.00041 0.00041 0.00040 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00037 0.00037 0.00036 0.00034 0.00034 0.00034 0.00033 0.00033 + 0.00032 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 + 0.00026 0.00026 0.00026 0.00026 0.00025 0.00025 0.00024 0.00023 + 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 + 0.00020 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 + 0.00019 0.00019 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 + 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 + 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 + 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 + 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 + 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 + 0.00002 0.00002 0.00001 0.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2292.38/ 420.91 seconds. +--executable xdens finished with status 0 in 421.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 154.97/ 141.37 seconds. +--executable xanti finished with status 0 in 141.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2301.03/ 77.12 seconds. +--executable xbcktrn finished with status 0 in 77.34 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.4003632307 + FE#1 y -0.0000000001 + C #2 x 1.2204170534 + C #2 y 0.0000000000 + C #3 x 0.1352143078 + C #3 y 1.3440811506 + C #3 z -2.3280168424 + C #4 x 0.0676071539 + C #4 y -1.3440811506 + O #5 x -1.6029490790 + O #5 y 0.0000000000 + O #6 x -0.1471017779 + O #6 y -1.6213210488 + O #6 z 2.8082104320 + O #7 x -0.0735508889 + O #7 y 1.6213210489 + + + FE#1 0.4003632307 -0.0000000001 0.0000000000 + C #2 1.2204170534 0.0000000000 0.0000000000 + C #3 1 0.0676071539 0.6720405753 -1.1640084212 + C #3 2 0.0676071539 0.6720405753 1.1640084212 + C #4 0.0676071539 -1.3440811506 0.0000000000 + O #5 -1.6029490790 0.0000000000 0.0000000000 + O #6 1 -0.0735508889 -0.8106605244 1.4041052160 + O #6 2 -0.0735508889 -0.8106605244 -1.4041052160 + O #7 -0.0735508889 1.6213210489 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -46.7644669552 + FE#1 y 0.0000000030 + C #2 x 9.6696711185 + C #2 y -0.0000000006 + C #3 x -10.9259286401 + C #3 y 7.0084713014 + C #3 z -12.1390283790 + C #4 x -5.4629643203 + C #4 y -7.0084713028 + O #5 x 56.3488793151 + O #5 y -0.0000000000 + O #6 x -1.9101270118 + O #6 y 53.5073075997 + O #6 z -92.6773753390 + O #7 x -0.9550635061 + O #7 y -53.5073076008 + + + FE#1 -46.7644669552 0.0000000030 0.0000000000 + C #2 9.6696711185 -0.0000000006 0.0000000000 + C #3 1 -5.4629643200 3.5042356507 -6.0695141895 + C #3 2 -5.4629643200 3.5042356507 6.0695141895 + C #4 -5.4629643203 -7.0084713028 0.0000000000 + O #5 56.3488793151 -0.0000000000 0.0000000000 + O #6 1 -0.9550635059 26.7536537999 -46.3386876695 + O #6 2 -0.9550635059 26.7536537999 46.3386876695 + O #7 -0.9550635061 -53.5073076008 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x 0.2368279277 + FE#1 y 0.0000000000 + C #2 x 0.4772917778 + C #2 y 0.0000000000 + C #3 x 0.0689600902 + C #3 y 0.5021217802 + C #3 z -0.8697004349 + C #4 x 0.0344800451 + C #4 y -0.5021217803 + O #5 x -0.7153187068 + O #5 y 0.0000000000 + O #6 x -0.0681607560 + O #6 y -0.7141757955 + O #6 z 1.2369887634 + O #7 x -0.0340803780 + O #7 y 0.7141757956 + + + FE#1 0.2368279277 0.0000000000 0.0000000000 + C #2 0.4772917778 0.0000000000 0.0000000000 + C #3 1 0.0344800451 0.2510608901 -0.4348502174 + C #3 2 0.0344800451 0.2510608901 0.4348502174 + C #4 0.0344800451 -0.5021217803 0.0000000000 + O #5 -0.7153187068 0.0000000000 0.0000000000 + O #6 1 -0.0340803780 -0.3570878978 0.6184943817 + O #6 2 -0.0340803780 -0.3570878978 -0.6184943817 + O #7 -0.0340803780 0.7141757956 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.02334726 -5.14283665 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.55 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 25.3229181910 + FE#1 y -0.0000000030 + C #2 x -2.2445779258 + C #2 y 0.0000000006 + C #3 x 5.2626653387 + C #3 y -1.4104568155 + C #3 z 2.4429828678 + C #4 x 2.6313326697 + C #4 y 1.4104568170 + O #5 x -31.9409898354 + O #5 y 0.0000000000 + O #6 x 0.6457677077 + O #6 y -30.1609431714 + O #6 z 52.2402859771 + O #7 x 0.3228838541 + O #7 y 30.1609431723 + + + FE#1 25.3229181910 -0.0000000030 0.0000000000 + C #2 -2.2445779258 0.0000000006 0.0000000000 + C #3 1 2.6313326694 -0.7052284077 1.2214914339 + C #3 2 2.6313326694 -0.7052284077 -1.2214914339 + C #4 2.6313326697 1.4104568170 0.0000000000 + O #5 -31.9409898354 0.0000000000 0.0000000000 + O #6 1 0.3228838539 -15.0804715857 26.1201429886 + O #6 2 0.3228838539 -15.0804715857 -26.1201429886 + O #7 0.3228838541 30.1609431723 0.0000000000 + + + Evaluation of 2e integral derivatives required 3773.36 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0000018363 + FE#1 y -0.0000000000 + C #2 x -0.0000061188 + C #2 y 0.0000000000 + C #3 x 0.0000008651 + C #3 y -0.0000027230 + C #3 z 0.0000047164 + C #4 x 0.0000004325 + C #4 y 0.0000027230 + O #5 x 0.0000070577 + O #5 y -0.0000000000 + O #6 x -0.0000002668 + O #6 y 0.0000013273 + O #6 z -0.0000022990 + O #7 x -0.0000001334 + O #7 y -0.0000013273 + + + FE#1 -0.0000018363 -0.0000000000 0.0000000000 + C #2 -0.0000061188 0.0000000000 0.0000000000 + C #3 1 0.0000004325 -0.0000013615 0.0000023582 + C #3 2 0.0000004325 -0.0000013615 -0.0000023582 + C #4 0.0000004325 0.0000027230 0.0000000000 + O #5 0.0000070577 -0.0000000000 0.0000000000 + O #6 1 -0.0000001334 0.0000006637 -0.0000011495 + O #6 2 -0.0000001334 0.0000006637 0.0000011495 + O #7 -0.0000001334 -0.0000013273 0.0000000000 + + + Molecular gradient norm 0.117E-04 + + Total dipole moment + ------------------- + + au Debye + + x -0.52224292 -1.32740933 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3777.89/ 511.52 seconds. +--executable xvdint finished with status 0 in 511.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 14. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000001836269833 -0.000000000001401 0.000000000000000 + -0.000006118834423 0.000000000000092 0.000000000000000 + 0.000000432544263 -0.000001361510137 0.000002358205520 + 0.000000432544263 -0.000001361510137 -0.000002358205520 + 0.000000432544456 0.000002723022085 0.000000000000000 + 0.000007057668095 -0.000000000000040 0.000000000000000 + -0.000000133398833 0.000000663658239 -0.000001149489724 + -0.000000133398833 0.000000663658239 0.000001149489724 + -0.000000133398879 -0.000001327316682 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .33789E-06. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.300700390508247 -0.000006118834454 + [rFeCE] 3.467450856633479 -0.000002729470421 + [aCAxC] 1.586480969462111 -0.000001013665639 + [rFeCE] 3.467450856633478 -0.000002729470421 + [aCAxC] 1.586480969462111 -0.000001013665639 + [dC ] 2.094395102393195 -0.000000000000000 + [rFeCE] 3.467450856633478 -0.000002729470421 + [aCAxC] 1.586480969462111 -0.000001013665639 + [dnC ] -2.094395102393195 0.000000000001332 + [rFeOA] 5.478314697255714 0.000007057668064 + [aCAxC] 1.586480969462111 -0.000001013665639 + [d0 ] 0.000000000000000 -0.000000000000089 + [rFeOE] 5.636745033687877 0.000001326146826 + [aCAxO] 1.562380293697146 0.000000814874706 + [d0 ] 0.000000000000000 -0.000000000000089 + [rFeOE] 5.636745033687878 0.000001326146826 + [aCAxO] 1.562380293697146 0.000000814874706 + [d0 ] -0.000000000000000 -0.000000000000089 + [rFeOE] 5.636745033687878 0.000001326146826 + [aCAxO] 1.562380293697146 0.000000814874706 + [d0 ] 0.000000000000000 -0.000000000000089 + 13 -1 0 **** + Hessian from cycle 13 read. + BFGS update using last two gradients and previous step. + Optimization cycle 14. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.169907 0.059126 0.006562 -1.011542 -0.039248 + rFeCE 0.059126 1.208246 -0.216392 -0.072328 -1.058455 + aCAxC 0.006562 -0.216392 0.969368 0.004585 0.188142 + rFeOA -1.011542 -0.072328 0.004585 1.083497 0.036181 + rFeOE -0.039248 -1.058455 0.188142 0.036181 1.102278 + aCAxO -0.006589 0.237541 -0.665550 -0.009043 -0.224585 + + aCAxO + rFeCA -0.006589 + rFeCE 0.237541 + aCAxC -0.665550 + rFeOA -0.009043 + rFeOE -0.224585 + aCAxO 0.585444 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.127722 0.192590 0.652118 0.031034 0.688924 + rFeCE 0.258275 0.597052 -0.235047 -0.293502 -0.176503 + aCAxC 0.526427 -0.263894 -0.032094 -0.744299 0.128799 + rFeOA 0.139181 0.217024 0.674493 -0.039990 -0.657329 + rFeOE 0.326925 0.594574 -0.250846 0.292480 0.183124 + aCAxO 0.716662 -0.369027 -0.024498 0.521315 -0.109658 + + 6 + rFeCA 0.213912 + rFeCE 0.635829 + aCAxC -0.285718 + rFeOA -0.211915 + rFeOE -0.597996 + aCAxO 0.256556 + The eigenvalues of the Hessian matrix: + 0.07679 0.09579 0.11737 1.27624 2.11175 2.44080 + Gradients along Hessian eigenvectors: + -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00001. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000061188 -0.0000008579 1.7466554181 1.7466545602 + rFeCE -0.0000027295 0.0000037873 1.8348959642 1.8348997515 + aCAxC -0.0000010137 0.0000454098 90.8986638280 90.8987092378 + rFeOA 0.0000070577 -0.0000039874 2.8989992777 2.8989952903 + rFeOE 0.0000013261 0.0000028378 2.9828370008 2.9828398386 + aCAxO 0.0000008149 -0.0000731073 89.5177968233 89.5177237159 +-------------------------------------------------------------------------- + Minimum force: 0.000000815 / RMS force: 0.000004045 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.74666 0.00000 + C [ 3] 1.83490 2.55307 0.00000 + C [ 4] 1.83490 2.55307 3.17774 0.00000 + C [ 5] 1.83490 2.55307 3.17774 3.17774 0.00000 + O [ 6] 2.89900 1.15234 3.45513 3.45513 3.45513 + O [ 7] 2.98284 3.44390 1.14932 4.21164 4.21164 + O [ 8] 2.98284 3.44390 4.21164 1.14932 4.21164 + O [ 9] 2.98284 3.44390 4.21164 4.21164 1.14932 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.14198 0.00000 + O [ 8] 4.14198 5.16624 0.00000 + O [ 9] 4.14198 5.16624 5.16624 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCA= 1.746654560218067 +rFeCE= 1.834899751548640 +aCAxC= 90.898709237835860 +dC = 119.999999999999986 +dnC = -119.999999999999986 +rFeOA= 2.898995290290115 +d0 = 0.000000000000000 +rFeOE= 2.982839838618870 +aCAxO= 89.517723715941884 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 8 + OCCUPATION = 28-13 +LOCK_ORBOCC = ON +SCF_DAMPING = 100 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.7596248 -0.0000000 0.0000000 + Electron density 2.5410756 -0.0000000 0.0000000 + Electron density -0.8140083 1.7335122 -3.0025312 + Electron density -0.8140083 1.7335122 3.0025312 + Electron density -0.8140083 -3.4670244 -0.0000000 + Electron density 4.7186899 -0.0000000 0.0000000 + Electron density -0.7121864 2.8182727 -4.8813915 + Electron density -0.7121864 2.8182727 4.8813915 + Electron density -0.7121864 -5.6365454 -0.0000000 + Field gradient -0.7596248 -0.0000000 0.0000000 + Field gradient 2.5410756 -0.0000000 0.0000000 + Field gradient -0.8140083 1.7335122 -3.0025312 + Field gradient -0.8140083 1.7335122 3.0025312 + Field gradient -0.8140083 -3.4670244 -0.0000000 + Field gradient 4.7186899 -0.0000000 0.0000000 + Field gradient -0.7121864 2.8182727 -4.8813915 + Field gradient -0.7121864 2.8182727 4.8813915 + Field gradient -0.7121864 -5.6365454 -0.0000000 + Potential -0.7596248 -0.0000000 0.0000000 + Potential 2.5410756 -0.0000000 0.0000000 + Potential -0.8140083 1.7335122 -3.0025312 + Potential -0.8140083 1.7335122 3.0025312 + Potential -0.8140083 -3.4670244 -0.0000000 + Potential 4.7186899 -0.0000000 0.0000000 + Potential -0.7121864 2.8182727 -4.8813915 + Potential -0.7121864 2.8182727 4.8813915 + Potential -0.7121864 -5.6365454 -0.0000000 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.44/ 14.59 seconds. +--executable xvprop finished with status 0 in 14.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 28 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.7036342145 Y = 0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 297.8684798092 YY = 537.0259578548 ZZ = 537.0259578547 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 5.7008644415 YY = -2.8504322208 ZZ = -2.8504322207 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -41.1327297876 YYY = 50.3636479939 ZZZ = 0.0000000000 + XXY = -0.0000000003 XXZ = 0.0000000000 XYY = 20.5663648939 + YYZ = -0.0000000000 XZZ = 20.5663648937 YZZ = -50.3636479935 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 26.7595862965 p**4 = -35.8071675615 Total = -9.0475812650 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 122.1477024644 + 3 122.0604865760 + 5 122.0604865760 + 4 122.0604865759 + 6 299.1333828612 + 7 299.1583178828 + 9 299.1583178828 + 8 299.1583178828 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 2.5044446666 YY = -1.2522223314 ZZ = -1.2522223315 + XY = -0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -1.0706709230 YY = 0.5353354615 ZZ = 0.5353354615 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.5473084963 YY = 0.0920423170 ZZ = -0.6393508132 + XY = -0.0457575847 XZ = 0.0792544615 YZ = 0.6334050309 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.5473084963 YY = 0.0920423170 ZZ = -0.6393508132 + XY = -0.0457575847 XZ = -0.0792544615 YZ = -0.6334050309 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.5473084963 YY = -1.0050473783 ZZ = 0.4577388820 + XY = 0.0915151693 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = -0.2966142793 YY = 0.1483071397 ZZ = 0.1483071397 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.5507400126 YY = -0.2313642156 ZZ = -0.3193757969 + XY = -0.0279350868 XZ = 0.0483849896 YZ = 0.0762202653 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.5507400126 YY = -0.2313642156 ZZ = -0.3193757969 + XY = -0.0279350868 XZ = -0.0483849896 YZ = -0.0762202653 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.5507400126 YY = -0.3633815876 ZZ = -0.1873584249 + XY = 0.0558701736 XZ = -0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6902434425 + 2 -14.6143683215 + 3 -14.6098837043 + 5 -14.6098837043 + 4 -14.6098837043 + 6 -22.2445428282 + 7 -22.2470335541 + 9 -22.2470335541 + 8 -22.2470335541 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.5222429189 Y = -0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 297.7745452804 YY = 535.2655263474 ZZ = 535.2655263474 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 4.0343674629 YY = -2.0171837314 ZZ = -2.0171837315 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -31.2348082326 YYY = 31.4933132830 ZZZ = 0.0000000000 + XXY = -0.0000000001 XXZ = 0.0000000000 XYY = 15.6174041163 + YYZ = -0.0000000000 XZZ = 15.6174041163 YZZ = -31.4933132829 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 26.7604167173 p**4 = -35.8098015582 Total = -9.0493848409 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.8549549479 + 3 121.9229803244 + 5 121.9229803244 + 4 121.9229803244 + 6 299.2482116015 + 7 299.2973615781 + 9 299.2973615781 + 8 299.2973615781 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 3.0740305438 YY = -1.5370152700 ZZ = -1.5370152701 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.6802338868 YY = 0.3401169434 ZZ = 0.3401169434 + XY = -0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.4130759152 YY = 0.0525544414 ZZ = -0.4656303566 + XY = -0.0364222106 XZ = 0.0630851194 YZ = 0.4487611989 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.4130759152 YY = 0.0525544414 ZZ = -0.4656303566 + XY = -0.0364222106 XZ = -0.0630851194 YZ = -0.4487611989 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.4130759152 YY = -0.7247227555 ZZ = 0.3116468403 + XY = 0.0728444213 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = -0.1240587819 YY = 0.0620293910 ZZ = 0.0620293910 + XY = -0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.4300144681 YY = -0.1491631620 ZZ = -0.2808513060 + XY = -0.0165440658 XZ = 0.0286551625 YZ = 0.1140452780 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.4300144681 YY = -0.1491631620 ZZ = -0.2808513060 + XY = -0.0165440658 XZ = -0.0286551625 YZ = -0.1140452780 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.4300144681 YY = -0.3466953780 ZZ = -0.0833190901 + XY = 0.0330881315 XZ = -0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6842834783 + 2 -14.6484845453 + 3 -14.6601325524 + 5 -14.6601325524 + 4 -14.6601325524 + 6 -22.2602906159 + 7 -22.2578885210 + 9 -22.2578885210 + 8 -22.2578885210 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99999718 + 1 S 1.99987130 + 1 S 1.99779729 + 1 S 0.19063530 + 1 S 0.03296644 + 1 S 0.00440824 + 1 S 0.05078233 + 1 P 2.00001430 + 1 P 1.98829291 + 1 P -0.00073815 + 1 P 0.25529668 + 1 P -0.19576853 + 1 P 0.03547608 + 1 P 2.00001072 + 1 P 1.98221874 + 1 P -0.00211936 + 1 P -0.05551493 + 1 P 0.66752006 + 1 P -0.17191130 + 1 P 2.00001072 + 1 P 1.98221874 + 1 P -0.00211936 + 1 P -0.05551494 + 1 P 0.66752006 + 1 P -0.17191130 + 1 D 0.16441135 + 1 D 0.02149010 + 1 D 0.00134376 + 1 D -0.00528311 + 1 D 1.83255253 + 1 D 0.00806317 + 1 D 0.00106070 + 1 D -0.00488177 + 1 D 1.83255253 + 1 D 0.00806317 + 1 D 0.00106070 + 1 D -0.00488177 + 1 D 0.76740223 + 1 D 0.02216172 + 1 D 0.00200520 + 1 D 0.01050268 + 1 D 1.45259878 + 1 D 0.03357839 + 1 D 0.00333851 + 1 D 0.02364692 + 1 D 0.76740223 + 1 D 0.02216172 + 1 D 0.00200520 + 1 D 0.01050268 + 1 F 0.00003481 + 1 F 0.00090811 + 1 F 0.00007495 + 1 F 0.00088513 + 1 F 0.00007495 + 1 F 0.00088513 + 1 F 0.00002834 + 1 F 0.00078158 + 1 F 0.00000448 + 1 F 0.00020100 + 1 F 0.00002834 + 1 F 0.00078158 + 1 F 0.00002252 + 1 F 0.00068119 + 1 F 0.00000745 + 1 F 0.00029027 + 1 F 0.00003009 + 1 F 0.00160100 + 1 F 0.00001497 + 1 F 0.00024428 + 1 G 0.00000665 + 1 G 0.00000743 + 1 G 0.00000743 + 1 G 0.00001036 + 1 G 0.00000076 + 1 G 0.00001036 + 1 G 0.00000451 + 1 G 0.00000140 + 1 G 0.00000240 + 1 G 0.00000418 + 1 G 0.00000352 + 1 G 0.00000262 + 1 G 0.00000823 + 1 G 0.00000765 + 1 G 0.00000101 + 2 S 1.99821665 + 2 S -0.00333533 + 2 S 1.65578647 + 2 S -0.22166824 + 2 P -0.08772685 + 2 P 1.22951175 + 2 P -0.09821701 + 2 P -0.00641101 + 2 P 0.65275555 + 2 P -0.09914985 + 2 P -0.00641101 + 2 P 0.65275555 + 2 P -0.09914985 + 2 D 0.01022447 + 2 D 0.00848709 + 2 D 0.01409293 + 2 D 0.06113703 + 2 D 0.01409293 + 2 D 0.06113703 + 2 D 0.00262173 + 2 D 0.00329127 + 2 D 0.00013124 + 2 D 0.00233899 + 2 D 0.00262173 + 2 D 0.00329127 + 2 F 0.00199324 + 2 F 0.00623646 + 2 F 0.00623646 + 2 F 0.00166066 + 2 F 0.00033146 + 2 F 0.00166066 + 2 F 0.00117466 + 2 F 0.00039324 + 2 F 0.00040575 + 2 F 0.00117049 + 3 S 1.99845111 + 5 S 1.99845111 + 3 S -0.00281211 + 5 S -0.00281211 + 3 S 1.65237878 + 5 S 1.65237878 + 3 S -0.18439385 + 5 S -0.18439385 + 3 P -0.01285358 + 5 P -0.01285358 + 3 P 0.62650847 + 5 P 0.62650847 + 3 P -0.08162630 + 5 P -0.08162630 + 3 P -0.03028003 + 5 P -0.03028003 + 3 P 0.82611888 + 5 P 0.82611888 + 3 P -0.10682931 + 5 P -0.10682931 + 3 P -0.07649063 + 5 P -0.07649063 + 3 P 1.09429185 + 5 P 1.09429185 + 3 P -0.10072842 + 5 P -0.10072842 + 3 D 0.00275535 + 5 D 0.00275535 + 3 D 0.00286354 + 5 D 0.00286354 + 3 D 0.00318745 + 5 D 0.00318745 + 3 D 0.01263300 + 5 D 0.01263300 + 3 D 0.00940933 + 5 D 0.00940933 + 3 D 0.03641395 + 5 D 0.03641395 + 3 D 0.00570950 + 5 D 0.00570950 + 3 D 0.02282199 + 5 D 0.02282199 + 3 D 0.01350167 + 5 D 0.01350167 + 3 D 0.02351852 + 5 D 0.02351852 + 3 D 0.00992122 + 5 D 0.00992122 + 3 D 0.02633462 + 5 D 0.02633462 + 3 F 0.00092007 + 5 F 0.00092007 + 3 F 0.00056040 + 5 F 0.00056040 + 3 F 0.00116963 + 5 F 0.00116963 + 3 F 0.00006728 + 5 F 0.00006728 + 3 F 0.00337627 + 5 F 0.00337627 + 3 F 0.00254406 + 5 F 0.00254406 + 3 F 0.00048337 + 5 F 0.00048337 + 3 F 0.00471188 + 5 F 0.00471188 + 3 F 0.00297725 + 5 F 0.00297725 + 3 F 0.00214145 + 5 F 0.00214145 + 4 S 1.99845111 + 4 S -0.00281211 + 4 S 1.65237878 + 4 S -0.18439385 + 4 P -0.01285358 + 4 P 0.62650847 + 4 P -0.08162630 + 4 P -0.09959593 + 4 P 1.22837833 + 4 P -0.09767798 + 4 P -0.00717472 + 4 P 0.69203239 + 4 P -0.10987975 + 4 D 0.00275535 + 4 D 0.00286354 + 4 D 0.01252027 + 4 D 0.04830442 + 4 D 0.00007651 + 4 D 0.00074252 + 4 D 0.01146355 + 4 D 0.00993619 + 4 D 0.01462873 + 4 D 0.05982801 + 4 D 0.00304011 + 4 D 0.00291093 + 4 F 0.00092007 + 4 F 0.00147425 + 4 F 0.00025579 + 4 F 0.00539122 + 4 F 0.00015871 + 4 F 0.00043768 + 4 F 0.00201022 + 4 F 0.00550050 + 4 F 0.00167886 + 4 F 0.00112437 + 6 S 1.99719152 + 6 S -0.00396576 + 6 S 1.84788842 + 6 S -0.08125091 + 6 P -0.04812309 + 6 P 1.55832653 + 6 P -0.12105226 + 6 P 0.00805174 + 6 P 1.50394813 + 6 P -0.01605797 + 6 P 0.00805174 + 6 P 1.50394813 + 6 P -0.01605797 + 6 D 0.00191855 + 6 D 0.00670588 + 6 D 0.00135194 + 6 D 0.01089957 + 6 D 0.00135194 + 6 D 0.01089957 + 6 D 0.00047975 + 6 D 0.00167717 + 6 D 0.00000023 + 6 D 0.00000140 + 6 D 0.00047975 + 6 D 0.00167717 + 6 F 0.00035453 + 6 F 0.00058022 + 6 F 0.00058022 + 6 F 0.00026632 + 6 F 0.00000085 + 6 F 0.00026632 + 6 F 0.00010879 + 6 F 0.00003626 + 6 F 0.00003626 + 6 F 0.00010879 + 7 S 1.99720884 + 9 S 1.99720884 + 7 S -0.00392404 + 9 S -0.00392404 + 7 S 1.84817843 + 9 S 1.84817843 + 7 S -0.08960058 + 9 S -0.08960058 + 7 P 0.00961482 + 9 P 0.00961482 + 7 P 1.44742528 + 9 P 1.44742528 + 7 P -0.01754651 + 9 P -0.01754651 + 7 P -0.00621539 + 9 P -0.00621539 + 7 P 1.55351831 + 9 P 1.55351831 + 7 P -0.04174508 + 9 P -0.04174508 + 7 P -0.03443163 + 9 P -0.03443163 + 7 P 1.56086534 + 9 P 1.56086534 + 7 P -0.09702954 + 9 P -0.09702954 + 7 D 0.00047797 + 9 D 0.00047797 + 7 D 0.00161526 + 9 D 0.00161526 + 7 D 0.00035514 + 9 D 0.00035514 + 7 D 0.00296314 + 9 D 0.00296314 + 7 D 0.00105957 + 9 D 0.00105957 + 7 D 0.00883998 + 9 D 0.00883998 + 7 D 0.00051999 + 9 D 0.00051999 + 7 D 0.00396039 + 9 D 0.00396039 + 7 D 0.00194899 + 9 D 0.00194899 + 7 D 0.00808049 + 9 D 0.00808049 + 7 D 0.00123703 + 9 D 0.00123703 + 7 D 0.00637882 + 9 D 0.00637882 + 7 F 0.00010596 + 9 F 0.00010596 + 7 F 0.00008391 + 9 F 0.00008391 + 7 F 0.00019849 + 9 F 0.00019849 + 7 F 0.00000207 + 9 F 0.00000207 + 7 F 0.00038206 + 9 F 0.00038206 + 7 F 0.00028668 + 9 F 0.00028668 + 7 F 0.00007691 + 9 F 0.00007691 + 7 F 0.00049182 + 9 F 0.00049182 + 7 F 0.00051675 + 9 F 0.00051675 + 7 F 0.00023606 + 9 F 0.00023606 + 8 S 1.99720884 + 8 S -0.00392404 + 8 S 1.84817843 + 8 S -0.08960058 + 8 P 0.00961482 + 8 P 1.44742528 + 8 P -0.01754651 + 8 P -0.04853975 + 8 P 1.56453885 + 8 P -0.12467178 + 8 P 0.00789273 + 8 P 1.54984480 + 8 P -0.01410285 + 8 D 0.00047797 + 8 D 0.00161526 + 8 D 0.00141178 + 8 D 0.01177840 + 8 D 0.00000293 + 8 D 0.00002472 + 8 D 0.00191877 + 8 D 0.00649972 + 8 D 0.00130255 + 8 D 0.01025712 + 8 D 0.00048469 + 8 D 0.00166285 + 8 F 0.00010596 + 8 F 0.00025579 + 8 F 0.00002662 + 8 F 0.00061818 + 8 F 0.00000367 + 8 F 0.00004896 + 8 F 0.00035511 + 8 F 0.00056891 + 8 F 0.00028152 + 8 F 0.00011600 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.17995550 + 2 5.77168761 + 3 5.78975666 + 5 5.78975666 + 4 5.78975666 + 6 8.18067972 + 7 8.16613573 + 9 8.16613573 + 8 8.16613573 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99999496 + 1 S 1.99983730 + 1 S 1.99576900 + 1 S 0.26995898 + 1 S 0.04229739 + 1 S 0.00290118 + 1 S 0.04599710 + 1 P 2.00000917 + 1 P 1.98779156 + 1 P 0.00077279 + 1 P 0.17957575 + 1 P -0.07165587 + 1 P 0.00972378 + 1 P 2.00000485 + 1 P 1.98091437 + 1 P 0.00004373 + 1 P 0.05267467 + 1 P 0.50203061 + 1 P -0.12675289 + 1 P 2.00000485 + 1 P 1.98091437 + 1 P 0.00004373 + 1 P 0.05267467 + 1 P 0.50203061 + 1 P -0.12675289 + 1 D 0.36734833 + 1 D 0.01459175 + 1 D 0.00142456 + 1 D -0.00023043 + 1 D 1.59277757 + 1 D 0.03668869 + 1 D 0.00372195 + 1 D 0.01634452 + 1 D 1.59277757 + 1 D 0.03668869 + 1 D 0.00372195 + 1 D 0.01634452 + 1 D 0.80527048 + 1 D 0.02524230 + 1 D 0.00263163 + 1 D 0.01497266 + 1 D 1.42686679 + 1 D 0.04318873 + 1 D 0.00455098 + 1 D 0.03006053 + 1 D 0.80527048 + 1 D 0.02524230 + 1 D 0.00263163 + 1 D 0.01497266 + 1 F 0.00021404 + 1 F 0.00141974 + 1 F 0.00055766 + 1 F 0.00251844 + 1 F 0.00055766 + 1 F 0.00251844 + 1 F 0.00062367 + 1 F 0.00262550 + 1 F 0.00092628 + 1 F 0.00312140 + 1 F 0.00062367 + 1 F 0.00262550 + 1 F 0.00032515 + 1 F 0.00157231 + 1 F 0.00067911 + 1 F 0.00263867 + 1 F 0.00069663 + 1 F 0.00345772 + 1 F 0.00031931 + 1 F 0.00129929 + 1 G 0.00002890 + 1 G 0.00006718 + 1 G 0.00006718 + 1 G 0.00009839 + 1 G 0.00011008 + 1 G 0.00009839 + 1 G 0.00007532 + 1 G 0.00012301 + 1 G 0.00012517 + 1 G 0.00007460 + 1 G 0.00003264 + 1 G 0.00008070 + 1 G 0.00011304 + 1 G 0.00008475 + 1 G 0.00003061 + 2 S 1.99746450 + 2 S 0.00349199 + 2 S 1.53714395 + 2 S -0.24680613 + 2 P -0.10099025 + 2 P 1.13809032 + 2 P -0.08360771 + 2 P -0.01296974 + 2 P 0.80944803 + 2 P -0.10683470 + 2 P -0.01296974 + 2 P 0.80944803 + 2 P -0.10683470 + 2 D 0.01046478 + 2 D 0.00932835 + 2 D 0.01555787 + 2 D 0.05983873 + 2 D 0.01555787 + 2 D 0.05983873 + 2 D 0.00340704 + 2 D 0.00533860 + 2 D 0.00158169 + 2 D 0.00601303 + 2 D 0.00340704 + 2 D 0.00533860 + 2 F 0.00235729 + 2 F 0.00547631 + 2 F 0.00547631 + 2 F 0.00228070 + 2 F 0.00102547 + 2 F 0.00228070 + 2 F 0.00109591 + 2 F 0.00053760 + 2 F 0.00054956 + 2 F 0.00109192 + 3 S 1.99765145 + 5 S 1.99765145 + 3 S 0.00302251 + 5 S 0.00302251 + 3 S 1.59154186 + 5 S 1.59154186 + 3 S -0.18519111 + 5 S -0.18519111 + 3 P -0.01709926 + 5 P -0.01709926 + 3 P 0.74723639 + 5 P 0.74723639 + 3 P -0.09298797 + 5 P -0.09298797 + 3 P -0.03887764 + 5 P -0.03887764 + 3 P 0.90215203 + 5 P 0.90215203 + 3 P -0.10358834 + 5 P -0.10358834 + 3 P -0.08537719 + 5 P -0.08537719 + 3 P 1.07997808 + 5 P 1.07997808 + 3 P -0.09132696 + 5 P -0.09132696 + 3 D 0.00365610 + 5 D 0.00365610 + 3 D 0.00488707 + 5 D 0.00488707 + 3 D 0.00455408 + 5 D 0.00455408 + 3 D 0.01497341 + 5 D 0.01497341 + 3 D 0.01058539 + 5 D 0.01058539 + 3 D 0.03632872 + 5 D 0.03632872 + 3 D 0.00629997 + 5 D 0.00629997 + 3 D 0.02072098 + 5 D 0.02072098 + 3 D 0.01429463 + 5 D 0.01429463 + 3 D 0.02254928 + 5 D 0.02254928 + 3 D 0.01036737 + 5 D 0.01036737 + 3 D 0.02373932 + 5 D 0.02373932 + 3 F 0.00088058 + 5 F 0.00088058 + 3 F 0.00080340 + 5 F 0.00080340 + 3 F 0.00158626 + 5 F 0.00158626 + 3 F 0.00040998 + 5 F 0.00040998 + 3 F 0.00323061 + 5 F 0.00323061 + 3 F 0.00252433 + 5 F 0.00252433 + 3 F 0.00067786 + 5 F 0.00067786 + 3 F 0.00423849 + 5 F 0.00423849 + 3 F 0.00339317 + 5 F 0.00339317 + 3 F 0.00200007 + 5 F 0.00200007 + 4 S 1.99765145 + 4 S 0.00302251 + 4 S 1.59154186 + 4 S -0.18519111 + 4 P -0.01709926 + 4 P 0.74723639 + 4 P -0.09298797 + 4 P -0.10862696 + 4 P 1.16889110 + 4 P -0.08519627 + 4 P -0.01562787 + 4 P 0.81323901 + 4 P -0.10971904 + 4 D 0.00365610 + 4 D 0.00488707 + 4 D 0.01360105 + 4 D 0.04700637 + 4 D 0.00153842 + 4 D 0.00429575 + 4 D 0.01199258 + 4 D 0.01064788 + 4 D 0.01511162 + 4 D 0.05175051 + 4 D 0.00385777 + 4 D 0.00461119 + 4 F 0.00088058 + 4 F 0.00197769 + 4 F 0.00041197 + 4 F 0.00479438 + 4 F 0.00080487 + 4 F 0.00056567 + 4 F 0.00221901 + 4 F 0.00489154 + 4 F 0.00214560 + 4 F 0.00105345 + 6 S 1.99649617 + 6 S 0.00440315 + 6 S 1.83865866 + 6 S -0.09139596 + 6 P -0.06205314 + 6 P 1.54370663 + 6 P -0.10995872 + 6 P -0.01262151 + 6 P 1.49817418 + 6 P -0.03545483 + 6 P -0.01262151 + 6 P 1.49817418 + 6 P -0.03545483 + 6 D 0.00300609 + 6 D 0.00870915 + 6 D 0.00311423 + 6 D 0.01374869 + 6 D 0.00311423 + 6 D 0.01374869 + 6 D 0.00160601 + 6 D 0.00420499 + 6 D 0.00170899 + 6 D 0.00405540 + 6 D 0.00160601 + 6 D 0.00420499 + 6 F 0.00053787 + 6 F 0.00095079 + 6 F 0.00095079 + 6 F 0.00062158 + 6 F 0.00043637 + 6 F 0.00062158 + 6 F 0.00026766 + 6 F 0.00032757 + 6 F 0.00032758 + 6 F 0.00026765 + 7 S 1.99653564 + 9 S 1.99653564 + 7 S 0.00457426 + 9 S 0.00457426 + 7 S 1.83931692 + 9 S 1.83931692 + 7 S -0.10111530 + 9 S -0.10111530 + 7 P -0.01065605 + 9 P -0.01065605 + 7 P 1.44635124 + 9 P 1.44635124 + 7 P -0.04101433 + 9 P -0.04101433 + 7 P -0.02511993 + 9 P -0.02511993 + 7 P 1.52897365 + 9 P 1.52897365 + 7 P -0.05401312 + 9 P -0.05401312 + 7 P -0.05095133 + 9 P -0.05095133 + 7 P 1.55223032 + 9 P 1.55223032 + 7 P -0.09419834 + 9 P -0.09419834 + 7 D 0.00158521 + 9 D 0.00158521 + 7 D 0.00409935 + 9 D 0.00409935 + 7 D 0.00205120 + 9 D 0.00205120 + 7 D 0.00655901 + 9 D 0.00655901 + 7 D 0.00275537 + 9 D 0.00275537 + 7 D 0.01159438 + 9 D 0.01159438 + 7 D 0.00169294 + 9 D 0.00169294 + 7 D 0.00636750 + 9 D 0.00636750 + 7 D 0.00364084 + 9 D 0.00364084 + 7 D 0.01121918 + 9 D 0.01121918 + 7 D 0.00238575 + 9 D 0.00238575 + 7 D 0.00848652 + 9 D 0.00848652 + 7 F 0.00025995 + 9 F 0.00025995 + 7 F 0.00038841 + 9 F 0.00038841 + 7 F 0.00053194 + 9 F 0.00053194 + 7 F 0.00031590 + 9 F 0.00031590 + 7 F 0.00078718 + 9 F 0.00078718 + 7 F 0.00062913 + 9 F 0.00062913 + 7 F 0.00024231 + 9 F 0.00024231 + 7 F 0.00086132 + 9 F 0.00086132 + 7 F 0.00086044 + 9 F 0.00086044 + 7 F 0.00042362 + 9 F 0.00042362 + 8 S 1.99653564 + 8 S 0.00457426 + 8 S 1.83931692 + 8 S -0.10111530 + 8 P -0.01065605 + 8 P 1.44635124 + 8 P -0.04101433 + 8 P -0.06386703 + 8 P 1.56385866 + 8 P -0.11429094 + 8 P -0.01220423 + 8 P 1.51734531 + 8 P -0.03392051 + 8 D 0.00158521 + 8 D 0.00409935 + 8 D 0.00310745 + 8 D 0.01411207 + 8 D 0.00169912 + 8 D 0.00404132 + 8 D 0.00299822 + 8 D 0.00835716 + 8 D 0.00310871 + 8 D 0.01359692 + 8 D 0.00161259 + 8 D 0.00411911 + 8 F 0.00025995 + 8 F 0.00060371 + 8 F 0.00031664 + 8 F 0.00095980 + 8 F 0.00043907 + 8 F 0.00033334 + 8 F 0.00052846 + 8 F 0.00095554 + 8 F 0.00062812 + 8 F 0.00027557 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.19443480 + 2 5.84191795 + 3 5.89983489 + 5 5.89983489 + 4 5.89983490 + 6 8.08818935 + 7 8.05865107 + 9 8.05865107 + 8 8.05865107 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 7.19/ 0.37 seconds. +--executable xprops finished with status 0 in 0.39 seconds (walltime). + The final electronic energy is -1715.403218201211530 a.u. + This computation required 209325.44 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Sun 31 Aug 2025 09:32:29 AM PDT +Total of 209326 seconds elapsed for this process. diff --git a/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.sh b/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.sh new file mode 100644 index 0000000..adc1667 --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_VTZ.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=Opt_FeCO4-C3v_VTZ.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=Opt_FeCO4-C3v_VTZ.out +#SBATCH --error=Opt_FeCO4-C3v_VTZ.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_FeCO4-C3v_VTZ.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_FeCO4-C3v_VTZ20250828232711 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_FeCO4-C3v_VTZ20250828232711 +if [ -e Opt_FeCO4-C3v_VTZ20250828232711/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_FeCO4-C3v_VTZ20250828232711 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_FeCO4-C3v_VTZ.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_FeCO4-C3v_VTZ.out $JOBPATH/Opt_FeCO4-C3v_VTZ.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_FeCO4-C3v_VTZ20250828232711 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/VTZ/FeCO4-C3v-S0/ZMAT b/14433/Opt/VTZ/FeCO4-C3v-S0/ZMAT new file mode 100644 index 0000000..7e5f447 --- /dev/null +++ b/14433/Opt/VTZ/FeCO4-C3v-S0/ZMAT @@ -0,0 +1,46 @@ +Optimization on FeCO4 (C3v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 8 + OCCUPATION = 28-13 +LOCK_ORBOCC = ON +SCF_DAMPING = 100 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + diff --git a/14433/Opt/VTZ/FeCO5/GENBAS b/14433/Opt/VTZ/FeCO5/GENBAS new file mode 100644 index 0000000..3387816 --- /dev/null +++ b/14433/Opt/VTZ/FeCO5/GENBAS @@ -0,0 +1,154 @@ +C:cc-pVTZ +cc-pVTZ + + 4 + 0 1 2 3 + 4 3 2 1 + 10 5 2 1 + +8.236000D+03 1.235000D+03 2.808000D+02 7.927000D+01 2.559000D+01 +8.997000D+00 3.319000D+00 9.059000D-01 3.643000D-01 1.285000D-01 + +5.310000D-04 0.000000D+00 -1.130000D-04 0.000000D+00 +4.108000D-03 0.000000D+00 -8.780000D-04 0.000000D+00 +2.108700D-02 0.000000D+00 -4.540000D-03 0.000000D+00 +8.185300D-02 0.000000D+00 -1.813300D-02 0.000000D+00 +2.348170D-01 0.000000D+00 -5.576000D-02 0.000000D+00 +4.344010D-01 0.000000D+00 -1.268950D-01 0.000000D+00 +3.461290D-01 0.000000D+00 -1.703520D-01 0.000000D+00 +3.937800D-02 1.000000D+00 1.403820D-01 0.000000D+00 +-8.983000D-03 0.000000D+00 5.986840D-01 0.000000D+00 +2.385000D-03 0.000000D+00 3.953890D-01 1.000000D+00 + +1.871000D+01 4.133000D+00 1.200000D+00 3.827000D-01 1.209000D-01 + +0.000000D+00 1.403100D-02 0.000000D+00 +0.000000D+00 8.686600D-02 0.000000D+00 +0.000000D+00 2.902160D-01 0.000000D+00 +1.000000D+00 5.010080D-01 0.000000D+00 +0.000000D+00 3.434060D-01 1.000000D+00 + +1.097000D+00 3.180000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +7.610000D-01 + +1.0000000 + +O:cc-pVTZ +cc-pVTZ + + 4 + 0 1 2 3 + 4 3 2 1 + 10 5 2 1 + +1.533000D+04 2.299000D+03 5.224000D+02 1.473000D+02 4.755000D+01 +1.676000D+01 6.207000D+00 1.752000D+00 6.882000D-01 2.384000D-01 + +5.080000D-04 0.000000D+00 -1.150000D-04 0.000000D+00 +3.929000D-03 0.000000D+00 -8.950000D-04 0.000000D+00 +2.024300D-02 0.000000D+00 -4.636000D-03 0.000000D+00 +7.918100D-02 0.000000D+00 -1.872400D-02 0.000000D+00 +2.306870D-01 0.000000D+00 -5.846300D-02 0.000000D+00 +4.331180D-01 0.000000D+00 -1.364630D-01 0.000000D+00 +3.502600D-01 0.000000D+00 -1.757400D-01 0.000000D+00 +4.272800D-02 1.000000D+00 1.609340D-01 0.000000D+00 +-8.154000D-03 0.000000D+00 6.034180D-01 0.000000D+00 +2.381000D-03 0.000000D+00 3.787650D-01 1.000000D+00 + +3.446000D+01 7.749000D+00 2.280000D+00 7.156000D-01 2.140000D-01 + +0.000000D+00 1.592800D-02 0.000000D+00 +0.000000D+00 9.974000D-02 0.000000D+00 +0.000000D+00 3.104920D-01 0.000000D+00 +1.000000D+00 4.910260D-01 0.000000D+00 +0.000000D+00 3.363370D-01 1.000000D+00 + +2.314000D+00 6.450000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +1.428000D+00 + +1.0000000 + +Fe:cc-pVTZ +cc-pVTZ + + 5 + 0 1 2 3 4 + 7 6 4 2 1 + 20 16 8 2 1 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 -6.966042D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 -5.568036D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 -2.813684D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 -1.252418D-04 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 -4.260787D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 -1.499060D-03 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 -3.979103D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 -1.185686D-02 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 -2.346734D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 -5.467736D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 -4.393820D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 -2.376103D-02 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 3.435928D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 3.192960D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 -1.343207D-01 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 -2.221020D+00 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 2.571142D+00 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 -2.292404D-01 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 -1.832452D+00 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.591333D+00 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 1.100000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 8.700000D-05 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 5.410000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 2.226000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 8.593000D-03 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 2.333900D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 5.884400D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 8.828900D-02 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 1.231920D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -6.318600D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -3.549020D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -6.197080D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 8.129860D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 8.191180D-01 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 -9.017050D-01 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 -1.359130D-01 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 5.695000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 4.200100D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 1.735400D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 4.101570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 1.132520D-01 0.000000D+00 +3.621880D-01 5.710900D-02 -7.696800D-01 0.000000D+00 +2.364610D-01 5.636040D-01 -3.164300D-02 0.000000D+00 +6.011800D-02 3.846370D-01 7.137970D-01 1.000000D+00 + +3.275800D+00 7.920000D-01 + +1.000000D+00 0.000000D+00 +0.000000D+00 1.000000D+00 + +2.089700D+00 + +1.0000000 diff --git a/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.err b/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.err new file mode 100644 index 0000000..3e630ee --- /dev/null +++ b/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.err @@ -0,0 +1,25 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.out b/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.out new file mode 100644 index 0000000..08dad86 --- /dev/null +++ b/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.out @@ -0,0 +1,29554 @@ + --invoking executable-- +/opt/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 + + node027 + Thu 28 Aug 2025 11:27:21 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 500 + SCF_CONV = 8 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 6 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 6 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC ON [ 1] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 23, 11, 11, 3, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 8 *** + SCF_DAMPING IDAMP 500 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 11 entries found in Z-matrix + Job Title : Optimization on FeCO5 + There are 9 unique internal coordinates. + Of these, 4 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 a90 + C 1 rFeCE 3 a120 2 dn90 + C 1 rFeCE 3 a120 2 d90 + C 1 rFeCA 3 a90 4 dn90 + O 1 rFeOA 3 a90 4 d90 + O 1 rFeOA 3 a90 4 dn90 + O 1 rFeOE 2 a90 3 d0 + O 1 rFeOE 2 a90 4 d0 + O 1 rFeOE 2 a90 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.8295658558 + rFeCE 1.8304279377 + a90 90.0000000000 + a120 120.0000000000 + dn90 -90.0000000000 + d90 90.0000000000 + rFeOA 2.9838000837 + rFeOE 2.9875299886 + d0 0.0000000000 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263568807 0.0263568807 0.0307118455 + Rotational constants (in MHz): + 790.1595147912 790.1595147912 920.7180943059 +******************************************************************************** + The full molecular point group is D3h . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 794.324169968254409 a.u. + *There are 4 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 4 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45737912 0.00000000 + C 6 -2.99558899 0.00000000 -1.72950411 + C 6 -0.00000000 0.00000000 3.45900822 + C 6 2.99558899 -0.00000000 -1.72950411 + C 6 -0.00000000 3.45737912 0.00000000 + O 8 -0.00000000 -5.63856615 0.00000000 + O 8 -0.00000000 5.63856615 0.00000000 + O 8 -4.88924571 -0.00000000 -2.82280733 + O 8 -0.00000000 -0.00000000 5.64561465 + O 8 4.88924571 -0.00000000 -2.82280733 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83043 2.58801 0.00000 + C [ 4] 1.83043 2.58801 3.17039 0.00000 + C [ 5] 1.83043 2.58801 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65913 2.58801 2.58801 2.58801 + O [ 7] 2.98380 1.15423 3.50050 3.50050 3.50050 + O [ 8] 2.98380 4.81337 3.50050 3.50050 3.50050 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15423 5.96760 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263568807 0.0307118455 0.0263568807 + Rotational constants (in MHz): + 790.1595147912 920.7180943059 790.1595147912 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.32/ 0.50 seconds. +--executable xjoda finished with status 0 in 0.54 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4214.87/ 190.76 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4216.12/ 190.99 seconds. +--executable xvmol finished with status 0 in 191.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.34/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 794.324169968254751 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -759.220722441884732 0.2979508370D+04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1356.265592574770835 0.1465502950D+04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 3 -1585.349117642746933 0.6550883868D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 4 -1688.986660877679697 0.4064047481D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 5 -1738.246040505349356 0.3054135148D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 6 -1761.574743115500496 0.1593449661D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 7 -1773.190956015149368 0.2407943042D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1702.148399526933645 0.3578055476D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1821.343090355781442 0.4884700443D+03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1823.482271850909001 0.6088194734D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1823.552277517820130 0.2142593894D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1823.982154376653853 0.2248042995D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.032107567533785 0.1785180874D+01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.108497773806903 0.3309511523D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.131314558416761 0.9469231919D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.135642094980085 0.1278246812D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.137244071582245 0.1104818693D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.137849689254836 0.3859888352D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.138092084504478 0.1589263432D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.138442423550259 0.3016365077D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.138508703329990 0.9248062125D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.138539898827730 0.7952826089D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.138560514778419 0.4416115951D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.138579904622475 0.8864199823D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 25 -1826.138597032638700 0.7594271185D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 26 -1826.138612876339266 0.1040755825D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 27 -1826.138621589166632 0.7907134730D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 28 -1826.138631441519919 0.1208782972D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 29 -1826.138633125593060 0.3443987399D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 30 -1826.138634532350352 0.4294256135D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 31 -1826.138635214586429 0.2642941309D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 32 -1826.138635457930377 0.1851051570D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 33 -1826.138635587258250 0.1308940545D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 34 -1826.138635633531067 0.6475583689D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 35 -1826.138635663996865 0.4718561673D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 36 -1826.138635666932714 0.3031713345D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 37 -1826.138635675404203 0.2021800726D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 38 -1826.138635672902183 0.1544003699D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 39 -1826.138635677679758 0.1144682709D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 40 -1826.138635679560593 0.6174620109D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 41 -1826.138635682004406 0.8326401434D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 42 -1826.138635683600114 0.7753997279D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 43 -1826.138635686147154 0.1514415740D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 44 -1826.138635686912039 0.7401107077D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 45 -1826.138635687838359 0.1038266537D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 46 -1826.138635688279010 0.8146661314D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 47 -1826.138635688297200 0.3500737210D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 48 -1826.138635688338582 0.2647336179D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 49 -1826.138635688357226 0.8264843023D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 50 -1826.138635688315844 0.9425881112D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 51 -1826.138635688333125 0.1474903957D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 52 -1826.138635688341765 0.1065070587D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 53 -1826.138635688391332 0.1120739684D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 54 -1826.138635688363138 0.2675809730D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 55 -1826.138635688340855 0.3157270294D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 56 -1826.138635688314025 0.1572205112D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 57 -1826.138635688338127 0.3015482178D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 58 -1826.138635688352679 0.4109910865D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 59 -1826.138635688331760 0.4942924545D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 60 -1826.138635688374507 0.3263144544D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 61 -1826.138635688349041 0.1059859642D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 62 -1826.138635688330851 0.4111523153D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 63 -1826.138635688378599 0.5709003270D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 64 -1826.138635688369959 0.1863403400D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 65 -1826.138635688324939 0.5197576280D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 66 -1826.138635688362228 0.1496928692D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 67 -1826.138635688368140 0.4169733447D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 68 -1826.138635688359500 0.6066196301D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 69 -1826.138635688347676 0.2601769533D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 70 -1826.138635688349495 0.3773207125D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 71 -1826.138635688314480 0.4435545531D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 72 -1826.138635688331306 0.5756111188D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 73 -1826.138635688334489 0.6440221778D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 74 -1826.138635688334034 0.1005933736D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 75 -1826.138635688333579 0.3046239971D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 76 -1826.138635688328122 0.3281479266D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 77 -1826.138635688338582 0.1973066377D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 78 -1826.138635688305840 0.2694976464D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 79 -1826.138635688300838 0.1921758574D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999744 + E(SCF)= -1826.138635688330396 0.6375862061D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3557333641 -7111.8510643579 A1' A1 (1) + 2 2 -31.9385744491 -869.0927945846 A1' A1 (1) + 3 225 -27.4235092998 -746.2316257304 A2'' B2 (3) + 4 135 -27.4129322833 -745.9438104802 E' B1 (2) + 5 3 -27.4129322833 -745.9438104799 E' A1 (1) + 6 226 -20.6828937019 -562.8101503428 E B2 (3) + 7 4 -20.6828934519 -562.8101435421 E A1 (1) + 8 5 -20.6592992361 -562.1681122894 A1 (1) + 9 6 -20.6592992236 -562.1681119476 A1 (1) + 10 136 -20.6592992235 -562.1681119465 B1 (2) + 11 227 -11.4068970264 -310.3974483901 E B2 (3) + 12 7 -11.4068965924 -310.3974365807 E A1 (1) + 13 8 -11.3916257769 -309.9818965642 A1 (1) + 14 9 -11.3916235200 -309.9818351525 A1 (1) + 15 137 -11.3916235200 -309.9818351514 B1 (2) + 16 10 -4.1323250451 -112.4462811349 A1' A1 (1) + 17 228 -2.7205820458 -74.0308011192 A2'' B2 (3) + 18 138 -2.7091054147 -73.7185061106 E' B1 (2) + 19 11 -2.7091054147 -73.7185061105 E' A1 (1) + 20 12 -1.5236273994 -41.4600093229 A1' A1 (1) + 21 229 -1.5234782345 -41.4559503400 A2'' B2 (3) + 22 13 -1.5011602810 -40.8486479516 A1' A1 (1) + 23 14 -1.5009510153 -40.8429535421 E' A1 (1) + 24 139 -1.5009510153 -40.8429535409 E' B1 (2) + 25 15 -0.8651865416 -23.5429226966 A1' A1 (1) + 26 230 -0.8271450216 -22.5077603115 A2'' B2 (3) + 27 16 -0.8078340650 -21.9822824664 E' A1 (1) + 28 140 -0.8078340650 -21.9822824654 E' B1 (2) + 29 17 -0.8071942994 -21.9648735599 A1' A1 (1) + 30 18 -0.7295925152 -19.8532216560 A1' A1 (1) + 31 315 -0.6703628273 -18.2414999116 E'' A2 (4) + 32 231 -0.6703628273 -18.2414999115 E'' B2 (3) + 33 232 -0.6681522277 -18.1813464387 A2'' B2 (3) + 34 141 -0.6668437860 -18.1457419283 E' B1 (2) + 35 19 -0.6668437860 -18.1457419280 E' A1 (1) + 36 142 -0.6457339828 -17.5713149796 E' B1 (2) + 37 20 -0.6457339827 -17.5713149786 E' A1 (1) + 38 143 -0.6348100959 -17.2740609055 A2' B1 (2) + 39 233 -0.6282057824 -17.0943483989 E'' B2 (3) + 40 316 -0.6282057824 -17.0943483984 E'' A2 (4) + 41 144 -0.6243210420 -16.9886392383 E' B1 (2) + 42 21 -0.6243210420 -16.9886392381 E' A1 (1) + 43 22 -0.6062478744 -16.4968433455 A1' A1 (1) + 44 234 -0.6031129337 -16.4115372720 A2'' B2 (3) + 45 235 -0.4819070843 -13.1133584339 E'' B2 (3) + 46 317 -0.4819070841 -13.1133584283 E'' A2 (4) + 47 145 -0.3486535430 -9.4873452323 E' B1 (2) + 48 23 -0.3486535428 -9.4873452281 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0697904439 1.8990945280 A1' A1 (1) + 50 236 0.0894779714 2.4348193868 E'' B2 (3) + 51 318 0.0894779715 2.4348193887 E'' A2 (4) + 52 237 0.0981428731 2.6706033490 A2'' B2 (3) + 53 146 0.1013997555 2.7592276240 E' B1 (2) + 54 25 0.1013997555 2.7592276248 E' A1 (1) + 55 147 0.1278896121 3.4800532688 E' B1 (2) + 56 26 0.1278896122 3.4800532695 E' A1 (1) + 57 148 0.1337935672 3.6407080530 A2' B1 (2) + 58 238 0.1421958824 3.8693466741 A2'' B2 (3) + 59 149 0.1446205393 3.9353249421 E' B1 (2) + 60 27 0.1446205393 3.9353249435 E' A1 (1) + 61 239 0.2060463280 5.6068056300 E'' B2 (3) + 62 319 0.2060463280 5.6068056305 E'' A2 (4) + 63 28 0.2520820072 6.8595001475 A1' A1 (1) + 64 29 0.3259922551 8.8707002389 A1' A1 (1) + 65 30 0.3287633788 8.9461063473 E' A1 (1) + 66 150 0.3287633792 8.9461063591 E' B1 (2) + 67 31 0.3485360219 9.4841473220 A1' A1 (1) + 68 240 0.3896557254 10.6030713367 A2'' B2 (3) + 69 241 0.4081126194 11.1053089580 E'' B2 (3) + 70 320 0.4081126194 11.1053089582 E'' A2 (4) + 71 32 0.4138094111 11.2603265391 A1' A1 (1) + 72 242 0.4439606737 12.0807841078 E'' B2 (3) + 73 321 0.4439606738 12.0807841080 E'' A2 (4) + 74 33 0.4621222219 12.5749849583 E' A1 (1) + 75 151 0.4621222225 12.5749849747 E' B1 (2) + 76 34 0.4850430014 13.1986910768 E' A1 (1) + 77 152 0.4850430015 13.1986910787 E' B1 (2) + 78 243 0.5130143469 13.9598300840 A2'' B2 (3) + 79 153 0.5261794703 14.3180713037 A2' B1 (2) + 80 154 0.5558014760 15.1241270582 E' B1 (2) + 81 35 0.5558014760 15.1241270590 E' A1 (1) + 82 36 0.5876565535 15.9909477859 A1' A1 (1) + 83 244 0.6037253404 16.4282017066 E'' B2 (3) + 84 322 0.6037253404 16.4282017069 E'' A2 (4) + 85 37 0.6341284514 17.2555124164 A1' A1 (1) + 86 245 0.6432410687 17.5034793393 A2'' B2 (3) + 87 38 0.6596401456 17.9497209092 E' A1 (1) + 88 155 0.6596401470 17.9497209458 E' B1 (2) + 89 39 0.6943183577 18.8933630330 E' A1 (1) + 90 156 0.6943183578 18.8933630349 E' B1 (2) + 91 40 0.7065217302 19.2254336814 A1' A1 (1) + 92 246 0.7204022516 19.6031418703 A2'' B2 (3) + 93 247 0.7447714063 20.2662602814 A2'' B2 (3) + 94 41 0.7563801349 20.5821498471 A1' A1 (1) + 95 42 0.7569390963 20.5973599605 E' A1 (1) + 96 157 0.7569390964 20.5973599613 E' B1 (2) + 97 323 0.8163751397 22.2146969234 A1'' A2 (4) + 98 43 0.8386513351 22.8208630186 E' A1 (1) + 99 158 0.8386513351 22.8208630190 E' B1 (2) + 100 248 0.8435438598 22.9539953829 E'' B2 (3) + 101 324 0.8435438598 22.9539953834 E'' A2 (4) + 102 249 0.8631164492 23.4865926191 E'' B2 (3) + 103 325 0.8631164493 23.4865926197 E'' A2 (4) + 104 44 0.8787523665 23.9120675589 A1' A1 (1) + 105 45 0.8850033788 24.0821662508 E' A1 (1) + 106 159 0.8850033789 24.0821662526 E' B1 (2) + 107 160 0.8995712597 24.4785784426 A2' B1 (2) + 108 250 0.9132246918 24.8501072181 A2'' B2 (3) + 109 46 0.9364705236 25.4826584607 E' A1 (1) + 110 161 0.9364705237 25.4826584622 E' B1 (2) + 111 326 0.9732918257 26.4846170291 E'' A2 (4) + 112 251 0.9732918257 26.4846170294 E'' B2 (3) + 113 252 0.9890578079 26.9136312155 E'' B2 (3) + 114 327 0.9890578079 26.9136312156 E'' A2 (4) + 115 253 1.0616902730 28.8900610701 A2'' B2 (3) + 116 47 1.0754632993 29.2648441692 A1' A1 (1) + 117 48 1.0785778036 29.3495941415 E' A1 (1) + 118 162 1.0785778048 29.3495941719 E' B1 (2) + 119 49 1.1129941044 30.2861092979 E' A1 (1) + 120 163 1.1129941062 30.2861093458 E' B1 (2) + 121 254 1.1396222875 31.0106989970 E'' B2 (3) + 122 328 1.1396222875 31.0106989973 E'' A2 (4) + 123 164 1.1567249206 31.4760853025 A2' B1 (2) + 124 50 1.1921049775 32.4388255946 A1' A1 (1) + 125 51 1.2496136627 34.0037164764 E' A1 (1) + 126 165 1.2496136660 34.0037165670 E' B1 (2) + 127 255 1.2830535460 34.9136619634 A2'' B2 (3) + 128 52 1.2851095082 34.9696075373 A1' A1 (1) + 129 53 1.3260187712 36.0828051780 E' A1 (1) + 130 166 1.3260187727 36.0828052186 E' B1 (2) + 131 54 1.3534255002 36.8285801882 A1' A1 (1) + 132 256 1.4343879726 39.0316810665 E'' B2 (3) + 133 329 1.4343879726 39.0316810668 E'' A2 (4) + 134 55 1.4819393057 40.3256186217 E' A1 (1) + 135 167 1.4819393063 40.3256186392 E' B1 (2) + 136 257 1.4844527687 40.3940134279 A2'' B2 (3) + 137 56 1.4985475440 40.7775517633 A1' A1 (1) + 138 57 1.5481250516 42.1266243316 E' A1 (1) + 139 168 1.5481250517 42.1266243323 E' B1 (2) + 140 258 1.5932622094 43.3548688364 A2'' B2 (3) + 141 259 1.7105926932 46.5475936169 E'' B2 (3) + 142 330 1.7105926932 46.5475936170 E'' A2 (4) + 143 58 1.7533628507 47.7114287696 A1' A1 (1) + 144 59 1.7534625758 47.7141424288 E' A1 (1) + 145 169 1.7534625759 47.7141424312 E' B1 (2) + 146 331 1.7714983961 48.2049220500 A1'' A2 (4) + 147 332 1.8257259033 49.6805275368 E'' A2 (4) + 148 260 1.8257259033 49.6805275371 E'' B2 (3) + 149 333 1.8665913232 50.7925321472 E'' A2 (4) + 150 261 1.8665913232 50.7925321473 E'' B2 (3) + 151 60 1.8805111046 51.1713086544 E' A1 (1) + 152 170 1.8805111047 51.1713086572 E' B1 (2) + 153 61 1.9326573859 52.5902811074 A1' A1 (1) + 154 62 1.9346699857 52.6450467333 E' A1 (1) + 155 171 1.9346699858 52.6450467372 E' B1 (2) + 156 63 2.0186145596 54.9292947181 A1' A1 (1) + 157 172 2.1707069470 59.0679389840 A2' B1 (2) + 158 64 2.1753662962 59.1947263201 E' A1 (1) + 159 173 2.1753662964 59.1947263256 E' B1 (2) + 160 262 2.1768689040 59.2356143591 A2'' B2 (3) + 161 263 2.2130857985 60.2211261596 E'' B2 (3) + 162 334 2.2130857985 60.2211261601 E'' A2 (4) + 163 65 2.2803392235 62.0511848915 A1' A1 (1) + 164 66 2.2944600157 62.4354311841 E' A1 (1) + 165 174 2.2944600158 62.4354311855 E' B1 (2) + 166 264 2.3011669805 62.6179369725 E'' B2 (3) + 167 335 2.3011669805 62.6179369730 E'' A2 (4) + 168 265 2.3512271805 63.9801442687 A2'' B2 (3) + 169 266 2.3837712249 64.8657127387 E'' B2 (3) + 170 336 2.3837712249 64.8657127392 E'' A2 (4) + 171 175 2.3880862484 64.9831304984 A2' B1 (2) + 172 67 2.3888511388 65.0039442225 A1' A1 (1) + 173 68 2.4123895615 65.6444572677 E' A1 (1) + 174 176 2.4123895617 65.6444572728 E' B1 (2) + 175 267 2.4353396127 66.2689599109 A2'' B2 (3) + 176 268 2.4915065151 67.7973390264 E'' B2 (3) + 177 337 2.4915065151 67.7973390269 E'' A2 (4) + 178 69 2.5144485869 68.4216245387 E' A1 (1) + 179 177 2.5144485870 68.4216245399 E' B1 (2) + 180 70 2.5212981494 68.6080106093 A1' A1 (1) + 181 71 2.5336456481 68.9440031311 E' A1 (1) + 182 178 2.5336456482 68.9440031329 E' B1 (2) + 183 269 2.5373532178 69.0448912294 A2'' B2 (3) + 184 72 2.5891929590 70.4555223033 E' A1 (1) + 185 179 2.5891929592 70.4555223099 E' B1 (2) + 186 73 2.6323693367 71.6304112714 A1' A1 (1) + 187 270 2.7255883105 74.1670285087 E'' B2 (3) + 188 338 2.7255883106 74.1670285091 E'' A2 (4) + 189 180 2.7525460397 74.9005856136 A2' B1 (2) + 190 271 2.7571051237 75.0246445941 A2'' B2 (3) + 191 74 2.7920014526 75.9742219800 A1' A1 (1) + 192 75 2.7981874323 76.1425510461 E' A1 (1) + 193 181 2.7981874330 76.1425510639 E' B1 (2) + 194 339 2.8556666623 77.7066404115 A1'' A2 (4) + 195 182 2.8572860205 77.7507053861 A2' B1 (2) + 196 76 2.9047846371 79.0432084549 E' A1 (1) + 197 183 2.9047846373 79.0432084605 E' B1 (2) + 198 272 2.9140550718 79.2954698084 A2'' B2 (3) + 199 77 2.9174290304 79.3872798899 A1' A1 (1) + 200 273 2.9188851227 79.4269021750 E'' B2 (3) + 201 340 2.9188851228 79.4269021761 E'' A2 (4) + 202 184 2.9319499822 79.7824150759 A2' B1 (2) + 203 274 2.9776113842 81.0249249910 A2'' B2 (3) + 204 78 2.9830558494 81.1730764206 E' A1 (1) + 205 185 2.9830558495 81.1730764235 E' B1 (2) + 206 79 3.0714298779 83.5778559927 E' A1 (1) + 207 186 3.0714298780 83.5778559966 E' B1 (2) + 208 341 3.0926149585 84.1543313452 A1'' A2 (4) + 209 275 3.1101513559 84.6315209784 E'' B2 (3) + 210 342 3.1101513559 84.6315209785 E'' A2 (4) + 211 80 3.1607594118 86.0086361884 E' A1 (1) + 212 187 3.1607594118 86.0086361892 E' B1 (2) + 213 343 3.1680129086 86.2060138726 E'' A2 (4) + 214 276 3.1680129086 86.2060138732 E'' B2 (3) + 215 277 3.1800660450 86.5339963866 A2'' B2 (3) + 216 81 3.2055113287 87.2263977594 A1' A1 (1) + 217 344 3.2524038724 88.5024087437 A1'' A2 (4) + 218 278 3.3100831021 90.0719403767 E'' B2 (3) + 219 345 3.3100831021 90.0719403767 E'' A2 (4) + 220 82 3.3402937653 90.8940143153 E' A1 (1) + 221 188 3.3402937653 90.8940143170 E' B1 (2) + 222 83 3.3413364715 90.9223877941 A1' A1 (1) + 223 346 3.3575459991 91.3634714652 E'' A2 (4) + 224 279 3.3575459992 91.3634714662 E'' B2 (3) + 225 84 3.3640811327 91.5413014914 E' A1 (1) + 226 189 3.3640811328 91.5413014921 E' B1 (2) + 227 280 3.3804844248 91.9876577601 E'' B2 (3) + 228 347 3.3804844248 91.9876577601 E'' A2 (4) + 229 85 3.3857701607 92.1314899467 E' A1 (1) + 230 190 3.3857701617 92.1314899733 E' B1 (2) + 231 86 3.4422546702 93.6685115904 A1' A1 (1) + 232 191 3.4431546372 93.6930009376 A2' B1 (2) + 233 281 3.4751803848 94.5644658348 A2'' B2 (3) + 234 87 3.4931941651 95.0546457183 A1' A1 (1) + 235 282 3.5181211720 95.7329440592 E'' B2 (3) + 236 348 3.5181211720 95.7329440595 E'' A2 (4) + 237 88 3.5874478204 97.6194180684 E' A1 (1) + 238 192 3.5874478204 97.6194180691 E' B1 (2) + 239 89 3.7800752263 102.8610762632 E' A1 (1) + 240 193 3.7800752281 102.8610763124 E' B1 (2) + 241 283 3.7949256572 103.2651770333 A2'' B2 (3) + 242 90 3.8235748625 104.0447615434 A1' A1 (1) + 243 91 3.8448501993 104.6236928896 E' A1 (1) + 244 194 3.8448502001 104.6236929117 E' B1 (2) + 245 284 3.8462422297 104.6615719621 E'' B2 (3) + 246 349 3.8462422297 104.6615719624 E'' A2 (4) + 247 285 3.8927356826 105.9267231352 A2'' B2 (3) + 248 195 3.9687259378 107.9945231039 E' B1 (2) + 249 92 3.9687259378 107.9945231039 E' A1 (1) + 250 196 4.0228569652 109.4675032446 A2' B1 (2) + 251 93 4.0406130337 109.9506704318 E' A1 (1) + 252 197 4.0406130338 109.9506704325 E' B1 (2) + 253 286 4.0606496319 110.4958939854 E'' B2 (3) + 254 350 4.0606496319 110.4958939861 E'' A2 (4) + 255 287 4.0767770491 110.9347433203 A2'' B2 (3) + 256 94 4.0958206983 111.4529473602 A1' A1 (1) + 257 95 4.2317701994 115.1523213571 A1' A1 (1) + 258 288 4.6263788048 125.8901674121 E'' B2 (3) + 259 351 4.6263788049 125.8901674127 E'' A2 (4) + 260 198 4.6309880514 126.0155913862 E' B1 (2) + 261 96 4.6309880514 126.0155913867 E' A1 (1) + 262 97 4.6579103766 126.7481850995 E' A1 (1) + 263 199 4.6579103766 126.7481851010 E' B1 (2) + 264 289 4.6591548044 126.7820477027 A2'' B2 (3) + 265 290 4.6695388040 127.0646106962 E'' B2 (3) + 266 352 4.6695388040 127.0646106970 E'' A2 (4) + 267 200 4.6784303169 127.3065610636 A2' B1 (2) + 268 98 4.7524313054 129.3202303334 A1' A1 (1) + 269 99 4.9118838087 133.6591535343 A1' A1 (1) + 270 291 4.9220976178 133.9370854089 A2'' B2 (3) + 271 100 4.9505657899 134.7117437547 E' A1 (1) + 272 201 4.9505657906 134.7117437740 E' B1 (2) + 273 101 5.0674543127 137.8924421656 E' A1 (1) + 274 202 5.0674543130 137.8924421739 E' B1 (2) + 275 102 5.0894464683 138.4908791432 A1' A1 (1) + 276 103 5.3079455330 144.4365409639 A1' A1 (1) + 277 292 5.3164111854 144.6669030789 A2'' B2 (3) + 278 353 5.5038114579 149.7663237426 A1'' A2 (4) + 279 203 5.5039373606 149.7697497297 A2' B1 (2) + 280 104 5.5049430564 149.7971161028 A1' A1 (1) + 281 293 5.5054446499 149.8107651565 A2'' B2 (3) + 282 204 5.5237393689 150.3085897697 A2' B1 (2) + 283 294 5.5241493480 150.3197458659 E'' B2 (3) + 284 354 5.5241493480 150.3197458671 E'' A2 (4) + 285 205 5.5243756935 150.3259050402 E' B1 (2) + 286 105 5.5243756935 150.3259050414 E' A1 (1) + 287 295 5.5252987603 150.3510229648 A2'' B2 (3) + 288 296 5.6677795173 154.2281214717 E'' B2 (3) + 289 355 5.6677795173 154.2281214721 E'' A2 (4) + 290 106 5.8383569457 158.8697692748 E' A1 (1) + 291 206 5.8383569457 158.8697692754 E' B1 (2) + 292 356 5.8885752780 160.2362795696 E'' A2 (4) + 293 297 5.8885752780 160.2362795697 E'' B2 (3) + 294 357 5.8887658837 160.2414662151 A1'' A2 (4) + 295 107 5.9033191965 160.6374819884 A1' A1 (1) + 296 108 5.9099033727 160.8166465313 E' A1 (1) + 297 207 5.9099033727 160.8166465323 E' B1 (2) + 298 358 5.9540778685 162.0186956743 E'' A2 (4) + 299 298 5.9540778686 162.0186956751 E'' B2 (3) + 300 109 6.1509898190 167.3769422543 E' A1 (1) + 301 208 6.1509898190 167.3769422547 E' B1 (2) + 302 110 6.3919771889 173.9345419716 A1' A1 (1) + 303 299 6.7003700887 182.3263394064 E'' B2 (3) + 304 359 6.7003700888 182.3263394069 E'' A2 (4) + 305 111 6.7352713646 183.2760514056 E' A1 (1) + 306 209 6.7352713646 183.2760514057 E' B1 (2) + 307 360 6.7392677613 183.3847988872 E'' A2 (4) + 308 300 6.7392677613 183.3847988872 E'' B2 (3) + 309 361 6.7507412193 183.6970075527 A1'' A2 (4) + 310 362 6.7593242252 183.9305630167 E'' A2 (4) + 311 301 6.7593242252 183.9305630178 E'' B2 (3) + 312 112 6.7657084282 184.1042860130 E' A1 (1) + 313 210 6.7657084283 184.1042860140 E' B1 (2) + 314 302 6.7730542114 184.3041749357 A2'' B2 (3) + 315 113 6.7752139129 184.3629434021 A1' A1 (1) + 316 211 6.7974244479 184.9673227855 A2' B1 (2) + 317 114 6.8048913559 185.1705076819 E' A1 (1) + 318 212 6.8048913559 185.1705076821 E' B1 (2) + 319 213 6.8251447823 185.7216314322 E' B1 (2) + 320 115 6.8251447823 185.7216314324 E' A1 (1) + 321 116 6.9171806330 188.2260542512 A1' A1 (1) + 322 303 6.9364637801 188.7507753604 E'' B2 (3) + 323 363 6.9364637801 188.7507753611 E'' A2 (4) + 324 304 6.9383680495 188.8025931661 A2'' B2 (3) + 325 117 7.0020053725 190.5342527612 E' A1 (1) + 326 214 7.0020053727 190.5342527648 E' B1 (2) + 327 118 7.0588612934 192.0813810223 A1' A1 (1) + 328 305 7.2643185535 197.6721573001 E'' B2 (3) + 329 364 7.2643185536 197.6721573004 E'' A2 (4) + 330 119 7.2653736540 197.7008680427 E' A1 (1) + 331 215 7.2653736540 197.7008680432 E' B1 (2) + 332 306 7.2836201562 198.1973806091 A2'' B2 (3) + 333 307 7.2845205617 198.2218818908 E'' B2 (3) + 334 365 7.2845205618 198.2218818918 E'' A2 (4) + 335 216 7.2934456569 198.4647460757 E' B1 (2) + 336 120 7.2934456569 198.4647460765 E' A1 (1) + 337 217 7.2942673566 198.4871056630 A2' B1 (2) + 338 121 7.4527967862 202.8009107513 A1' A1 (1) + 339 308 7.4894168457 203.7973932308 A2'' B2 (3) + 340 122 7.5004025621 204.0963297708 E' A1 (1) + 341 218 7.5004025621 204.0963297730 E' B1 (2) + 342 123 7.5230828831 204.7134926818 A1' A1 (1) + 343 124 8.0049443170 217.8256089052 A1' A1 (1) + 344 125 8.1240932843 221.0678171354 E' A1 (1) + 345 219 8.1240932844 221.0678171404 E' B1 (2) + 346 126 8.2210726950 223.7067610635 A1' A1 (1) + 347 309 8.3229045681 226.4777472050 A2'' B2 (3) + 348 366 8.9655066184 243.9638379694 A1'' A2 (4) + 349 127 9.0566254673 246.4433079006 E' A1 (1) + 350 220 9.0566254673 246.4433079008 E' B1 (2) + 351 310 9.0836292233 247.1781174575 A2'' B2 (3) + 352 367 9.1195751833 248.1562567585 E'' A2 (4) + 353 311 9.1195751833 248.1562567589 E'' B2 (3) + 354 128 9.2089470041 250.5881876377 E' A1 (1) + 355 221 9.2089470041 250.5881876400 E' B1 (2) + 356 129 9.4303194006 256.6120367949 A1' A1 (1) + 357 368 9.6191375985 261.7500411706 E'' A2 (4) + 358 312 9.6191375985 261.7500411708 E'' B2 (3) + 359 222 9.8276455489 267.4238309512 A2' B1 (2) + 360 130 9.9499707675 270.7524693739 E' A1 (1) + 361 223 9.9499707676 270.7524693758 E' B1 (2) + 362 131 10.1722227775 276.8002540300 A1' A1 (1) + 363 313 10.2600550211 279.1902908840 A2'' B2 (3) + 364 132 14.4286184687 392.6226690840 A1' A1 (1) + 365 133 14.5858014465 396.8998353575 A1' A1 (1) + 366 134 14.6375493143 398.3079664276 E' A1 (1) + 367 224 14.6375493144 398.3079664292 E' B1 (2) + 368 314 14.7963466393 402.6290613224 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 372.18/ 205.47 seconds. +--executable xvscf finished with status 0 in 205.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 49987976 AO integrals were read. + 44183716 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 98684661 AO integrals were read. + 93487623 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 190010459 AO integrals were read. + 182889429 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145091594 AO integrals were read. + 147370641 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5236274 1 176 2.7981874 2 + 2 -1.5011603 1 177 2.8572860 2 + 3 -1.5009510 1 178 2.9047846 2 + 4 -0.8651865 1 179 2.9319500 2 + 5 -0.8078341 1 180 2.9830558 2 + 6 -0.8071943 1 181 3.0714299 2 + 7 -0.7295925 1 182 3.1607594 2 + 8 -0.6668438 1 183 3.3402938 2 + 9 -0.6457340 1 184 3.3640811 2 + 10 -0.6243210 1 185 3.3857702 2 + 11 -0.6062479 1 186 3.4431546 2 + 12 -0.3486535 1 187 3.5874478 2 + 13 -1.5009510 2 188 3.7800752 2 + 14 -0.8078341 2 189 3.8448502 2 + 15 -0.6668438 2 190 3.9687259 2 + 16 -0.6457340 2 191 4.0228570 2 + 17 -0.6348101 2 192 4.0406130 2 + 18 -0.6243210 2 193 4.6309881 2 + 19 -0.3486535 2 194 4.6579104 2 + 20 -1.5234782 3 195 4.6784303 2 + 21 -0.8271450 3 196 4.9505658 2 + 22 -0.6703628 3 197 5.0674543 2 + 23 -0.6681522 3 198 5.5039374 2 + 24 -0.6282058 3 199 5.5237394 2 + 25 -0.6031129 3 200 5.5243757 2 + 26 -0.4819071 3 201 5.8383569 2 + 27 -0.6703628 4 202 5.9099034 2 + 28 -0.6282058 4 203 6.1509898 2 + 29 -0.4819071 4 204 6.7352714 2 + 30 0.0697904 1 205 6.7657084 2 + 31 0.1013998 1 206 6.7974244 2 + 32 0.1278896 1 207 6.8048914 2 + 33 0.1446205 1 208 6.8251448 2 + 34 0.2520820 1 209 7.0020054 2 + 35 0.3259923 1 210 7.2653737 2 + 36 0.3287634 1 211 7.2934457 2 + 37 0.3485360 1 212 7.2942674 2 + 38 0.4138094 1 213 7.5004026 2 + 39 0.4621222 1 214 8.1240933 2 + 40 0.4850430 1 215 9.0566255 2 + 41 0.5558015 1 216 9.2089470 2 + 42 0.5876566 1 217 9.8276455 2 + 43 0.6341285 1 218 9.9499708 2 + 44 0.6596401 1 219 14.6375493 2 + 45 0.6943184 1 220 0.0894780 3 + 46 0.7065217 1 221 0.0981429 3 + 47 0.7563801 1 222 0.1421959 3 + 48 0.7569391 1 223 0.2060463 3 + 49 0.8386513 1 224 0.3896557 3 + 50 0.8787524 1 225 0.4081126 3 + 51 0.8850034 1 226 0.4439607 3 + 52 0.9364705 1 227 0.5130143 3 + 53 1.0754633 1 228 0.6037253 3 + 54 1.0785778 1 229 0.6432411 3 + 55 1.1129941 1 230 0.7204023 3 + 56 1.1921050 1 231 0.7447714 3 + 57 1.2496137 1 232 0.8435439 3 + 58 1.2851095 1 233 0.8631164 3 + 59 1.3260188 1 234 0.9132247 3 + 60 1.3534255 1 235 0.9732918 3 + 61 1.4819393 1 236 0.9890578 3 + 62 1.4985475 1 237 1.0616903 3 + 63 1.5481251 1 238 1.1396223 3 + 64 1.7533629 1 239 1.2830535 3 + 65 1.7534626 1 240 1.4343880 3 + 66 1.8805111 1 241 1.4844528 3 + 67 1.9326574 1 242 1.5932622 3 + 68 1.9346700 1 243 1.7105927 3 + 69 2.0186146 1 244 1.8257259 3 + 70 2.1753663 1 245 1.8665913 3 + 71 2.2803392 1 246 2.1768689 3 + 72 2.2944600 1 247 2.2130858 3 + 73 2.3888511 1 248 2.3011670 3 + 74 2.4123896 1 249 2.3512272 3 + 75 2.5144486 1 250 2.3837712 3 + 76 2.5212981 1 251 2.4353396 3 + 77 2.5336456 1 252 2.4915065 3 + 78 2.5891930 1 253 2.5373532 3 + 79 2.6323693 1 254 2.7255883 3 + 80 2.7920015 1 255 2.7571051 3 + 81 2.7981874 1 256 2.9140551 3 + 82 2.9047846 1 257 2.9188851 3 + 83 2.9174290 1 258 2.9776114 3 + 84 2.9830558 1 259 3.1101514 3 + 85 3.0714299 1 260 3.1680129 3 + 86 3.1607594 1 261 3.1800660 3 + 87 3.2055113 1 262 3.3100831 3 + 88 3.3402938 1 263 3.3575460 3 + 89 3.3413365 1 264 3.3804844 3 + 90 3.3640811 1 265 3.4751804 3 + 91 3.3857702 1 266 3.5181212 3 + 92 3.4422547 1 267 3.7949257 3 + 93 3.4931942 1 268 3.8462422 3 + 94 3.5874478 1 269 3.8927357 3 + 95 3.7800752 1 270 4.0606496 3 + 96 3.8235749 1 271 4.0767770 3 + 97 3.8448502 1 272 4.6263788 3 + 98 3.9687259 1 273 4.6591548 3 + 99 4.0406130 1 274 4.6695388 3 + 100 4.0958207 1 275 4.9220976 3 + 101 4.2317702 1 276 5.3164112 3 + 102 4.6309881 1 277 5.5054446 3 + 103 4.6579104 1 278 5.5241493 3 + 104 4.7524313 1 279 5.5252988 3 + 105 4.9118838 1 280 5.6677795 3 + 106 4.9505658 1 281 5.8885753 3 + 107 5.0674543 1 282 5.9540779 3 + 108 5.0894465 1 283 6.7003701 3 + 109 5.3079455 1 284 6.7392678 3 + 110 5.5049431 1 285 6.7593242 3 + 111 5.5243757 1 286 6.7730542 3 + 112 5.8383569 1 287 6.9364638 3 + 113 5.9033192 1 288 6.9383680 3 + 114 5.9099034 1 289 7.2643186 3 + 115 6.1509898 1 290 7.2836202 3 + 116 6.3919772 1 291 7.2845206 3 + 117 6.7352714 1 292 7.4894168 3 + 118 6.7657084 1 293 8.3229046 3 + 119 6.7752139 1 294 9.0836292 3 + 120 6.8048914 1 295 9.1195752 3 + 121 6.8251448 1 296 9.6191376 3 + 122 6.9171806 1 297 10.2600550 3 + 123 7.0020054 1 298 14.7963466 3 + 124 7.0588613 1 299 0.0894780 4 + 125 7.2653737 1 300 0.2060463 4 + 126 7.2934457 1 301 0.4081126 4 + 127 7.4527968 1 302 0.4439607 4 + 128 7.5004026 1 303 0.6037253 4 + 129 7.5230829 1 304 0.8163751 4 + 130 8.0049443 1 305 0.8435439 4 + 131 8.1240933 1 306 0.8631164 4 + 132 8.2210727 1 307 0.9732918 4 + 133 9.0566255 1 308 0.9890578 4 + 134 9.2089470 1 309 1.1396223 4 + 135 9.4303194 1 310 1.4343880 4 + 136 9.9499708 1 311 1.7105927 4 + 137 10.1722228 1 312 1.7714984 4 + 138 14.4286185 1 313 1.8257259 4 + 139 14.5858014 1 314 1.8665913 4 + 140 14.6375493 1 315 2.2130858 4 + 141 0.1013998 2 316 2.3011670 4 + 142 0.1278896 2 317 2.3837712 4 + 143 0.1337936 2 318 2.4915065 4 + 144 0.1446205 2 319 2.7255883 4 + 145 0.3287634 2 320 2.8556667 4 + 146 0.4621222 2 321 2.9188851 4 + 147 0.4850430 2 322 3.0926150 4 + 148 0.5261795 2 323 3.1101514 4 + 149 0.5558015 2 324 3.1680129 4 + 150 0.6596401 2 325 3.2524039 4 + 151 0.6943184 2 326 3.3100831 4 + 152 0.7569391 2 327 3.3575460 4 + 153 0.8386513 2 328 3.3804844 4 + 154 0.8850034 2 329 3.5181212 4 + 155 0.8995713 2 330 3.8462422 4 + 156 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9.8276455489304020 9.9499707675958700 14.637549314350551 8.9477971444109142E-002 9.8142873140948259E-002 0.14219588240861861 0.20604632802441150 0.38965572535707188 0.40811261944234134 0.44396067374621145 0.51301434693089010 0.60372534042477821 0.64324106871060116 0.72040225159408733 0.74477140627172500 0.84354385976949953 0.86311644924085085 0.91322469177113863 0.97329182570726491 0.98905780790001141 1.0616902729786100 1.1396222875255222 1.2830535460154981 1.4343879725886004 1.4844527686846849 1.5932622093898194 1.7105926932383781 1.8257259032654067 1.8665913232215605 2.1768689040300848 2.2130857984832901 2.3011669804526673 2.3512271804875491 2.3837712249021075 2.4353396127201239 2.4915065151167335 2.5373532177503750 2.7255883105425185 2.7571051236621003 2.9140550718357972 2.9188851227248303 2.9776113841760052 3.1101513559368397 3.1680129086403785 3.1800660449568356 3.3100831020856076 3.3575459991561734 3.3804844247699695 3.4751803847932501 3.5181211720077448 3.7949256572286805 3.8462422297163590 3.8927356826421358 4.0606496318519127 4.0767770491331934 4.6263788048397512 4.6591548044062732 4.6695388039769563 4.9220976177546376 5.3164111854339913 5.5054446499203396 5.5241493479507966 5.5252987602537065 5.6677795172933756 5.8885752780100766 5.9540778685699909 6.7003700887321793 6.7392677612703293 6.7593242252369148 6.7730542114102281 6.9364637800964122 6.9383680495310607 7.2643185535400017 7.2836201561537850 7.2845205617444391 7.4894168456997345 8.3229045681285818 9.0836292232587308 9.1195751833362682 9.6191375985257093 10.260055021089782 14.796346639341335 8.9477971513095236E-002 0.20604632804086506 0.40811261944823840 0.44396067375139175 0.60372534043426984 0.81637513965433972 0.84354385978668311 0.86311644926218778 0.97329182569620365 0.98905780790178710 1.1396222875343303 1.4343879726000743 1.7105926932401792 1.7714983961457074 1.8257259032544375 1.8665913232195754 2.2130857985000500 2.3011669804702115 2.3837712249219671 2.4915065151331479 2.7255883105566916 2.8556666623389799 2.9188851227646886 3.0926149585318954 3.1101513559403089 3.1680129086186652 3.2524038724059205 3.3100831020857915 3.3575459991196333 3.3804844247700019 3.5181211720219543 3.8462422297293499 4.0606496318778733 4.6263788048595078 4.6695388040074004 5.5038114579147122 5.5241493479939852 5.6677795173075749 5.8885752780070071 5.8887658837312840 5.9540778685403417 6.7003700887519386 6.7392677612695921 6.7507412193036362 6.7593242251948968 6.9364637801229199 7.2643185535504076 7.2845205617816244 8.9655066184330501 9.1195751833218068 9.6191375985158594 + @CHECKOUT-I, Total execution time (CPU/WALL): 1660.22/ 304.70 seconds. +--executable xvtran finished with status 0 in 304.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330717543 + PPPH 119683068 + PPHH 10842186 + PHPH 5639899 + PHHH 1024058 + HHHH 24655 + + TOTAL 467931409 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.138635688330 a.u. + E2(AA) = -0.382724600692 a.u. + E2(AB) = -1.796738872009 a.u. + E2(TOT) = -2.562188073393 a.u. + Total MP2 energy = -1828.700823761723 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07461 [ 19 19 144 144]-0.07461 [ 29 29 299 299]-0.06978 +[ 26 26 220 220]-0.06978 [ 29 26 299 220]-0.05988 [ 26 29 220 299]-0.05988 +[ 29 12 299 33] 0.05792 [ 12 29 33 299] 0.05792 [ 26 19 220 144] 0.05792 +[ 19 26 144 220] 0.05792 [ 26 12 220 33] 0.05324 [ 12 26 33 220] 0.05324 +[ 29 19 299 144] 0.05324 [ 19 29 144 299] 0.05324 [ 19 12 144 33]-0.05142 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7877400289. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 100.10/ 84.13 seconds. +--executable xintprc finished with status 0 in 85.08 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.562188073393 a.u. + The total correlation energy is -2.046123368221 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12939507E+00. + Largest element of DIIS residual : -0.12939507E+00. + The total correlation energy is -2.513248501982 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13945837E+00. + Largest element of DIIS residual : -0.36139930E-01. + The total correlation energy is -2.306501980370 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52832871E-01. + Largest element of DIIS residual : -0.20523647E-01. + The total correlation energy is -2.308742795604 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15426231E-01. + Largest element of DIIS residual : -0.95767222E-02. + The total correlation energy is -2.334013286969 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.45928150E-02. + Largest element of DIIS residual : -0.45198853E-02. + The total correlation energy is -2.335331753626 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.37988775E-02. + Largest element of DIIS residual : -0.25978806E-02. + The total correlation energy is -2.334482285820 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17203217E-02. + Largest element of DIIS residual : -0.84522490E-03. + The total correlation energy is -2.335656642381 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.60426573E-03. + Largest element of DIIS residual : -0.40830338E-03. + The total correlation energy is -2.335439232511 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18080557E-03. + Largest element of DIIS residual : 0.14822560E-03. + The total correlation energy is -2.335305668351 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.21751028E-03. + Largest element of DIIS residual : -0.83567059E-04. + The total correlation energy is -2.335374346177 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.81276267E-04. + Largest element of DIIS residual : -0.57230715E-04. + The total correlation energy is -2.335350687771 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.37904094E-04. + Largest element of DIIS residual : -0.26878584E-04. + The total correlation energy is -2.335364777474 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.18135967E-04. + Largest element of DIIS residual : -0.16436253E-04. + The total correlation energy is -2.335370025966 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15639739E-04. + Largest element of DIIS residual : -0.61692389E-05. + The total correlation energy is -2.335366096889 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.69723220E-05. + Largest element of DIIS residual : 0.25612872E-05. + The total correlation energy is -2.335367227773 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.33158430E-05. + Largest element of DIIS residual : -0.14847005E-05. + The total correlation energy is -2.335368379020 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.17751734E-05. + Largest element of DIIS residual : -0.60638107E-06. + The total correlation energy is -2.335367593871 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.76499172E-06. + Largest element of DIIS residual : -0.36648793E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.335367912992 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 26 220 ]-0.12454 [ 29 299 ]-0.12454 [ 11 34 ]-0.11331 +[ 11 35 ]-0.08768 [ 22 220 ]-0.06555 [ 27 299 ]-0.06555 +[ 11 38 ] 0.05961 [ 17 143 ] 0.04724 [ 11 50 ]-0.04235 +[ 15 142 ] 0.03816 [ 8 32 ] 0.03816 [ 11 37 ] 0.03813 +[ 16 144 ]-0.03612 [ 9 33 ]-0.03612 [ 28 300 ] 0.03420 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.3052846416. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 299 299]-0.05803 [ 26 26 220 220]-0.05803 [ 12 12 33 33]-0.05225 +[ 19 19 144 144]-0.05225 [ 29 26 299 220]-0.03979 [ 26 29 220 299]-0.03979 +[ 29 12 299 33] 0.03388 [ 12 29 33 299] 0.03388 [ 26 19 220 144] 0.03388 +[ 19 26 144 220] 0.03388 [ 29 11 299 34] 0.03275 [ 11 29 34 299] 0.03275 +[ 26 11 220 34] 0.03275 [ 11 26 34 220] 0.03275 [ 26 12 220 33] 0.02865 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7514264997. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.562188073393 -1828.700823761723 DIIS + 1 -2.046123368221 -1828.184759056551 DIIS + 2 -2.513248501982 -1828.651884190313 DIIS + 3 -2.306501980370 -1828.445137668701 DIIS + 4 -2.308742795604 -1828.447378483934 DIIS + 5 -2.334013286969 -1828.472648975300 DIIS + 6 -2.335331753626 -1828.473967441957 DIIS + 7 -2.334482285820 -1828.473117974151 DIIS + 8 -2.335656642381 -1828.474292330711 DIIS + 9 -2.335439232511 -1828.474074920842 DIIS + 10 -2.335305668351 -1828.473941356682 DIIS + 11 -2.335374346177 -1828.474010034508 DIIS + 12 -2.335350687771 -1828.473986376101 DIIS + 13 -2.335364777474 -1828.474000465805 DIIS + 14 -2.335370025966 -1828.474005714296 DIIS + 15 -2.335366096889 -1828.474001785220 DIIS + 16 -2.335367227773 -1828.474002916104 DIIS + 17 -2.335368379020 -1828.474004067351 DIIS + 18 -2.335367912992 -1828.474003601323 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.474003601323 + E(CCSD + T(CCSD)) = -1828.671159527347 + E(CCSD(T)) = -1828.634085925447 + @CHECKOUT-I, Total execution time (CPU/WALL): 454449.68/ 16602.71 seconds. +--executable xvcc finished with status 0 in 16602.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.76399471E-01. + Largest element of DIIS residual : 0.76399471E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.76018531E-01. + Largest element of DIIS residual : 0.83306337E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10707891E-01. + Largest element of DIIS residual : 0.28572735E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20031369E-02. + Largest element of DIIS residual : -0.16178064E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12868152E-02. + Largest element of DIIS residual : -0.62682516E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.58131574E-03. + Largest element of DIIS residual : 0.49702915E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.30892653E-03. + Largest element of DIIS residual : 0.24027404E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.19038797E-03. + Largest element of DIIS residual : 0.12659613E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.10096185E-03. + Largest element of DIIS residual : 0.81886542E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.51236124E-04. + Largest element of DIIS residual : 0.24442278E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.26115033E-04. + Largest element of DIIS residual : 0.10224934E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10085072E-04. + Largest element of DIIS residual : 0.40864906E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.33698719E-05. + Largest element of DIIS residual : 0.29767482E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.18840859E-05. + Largest element of DIIS residual : 0.12430802E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.14605398E-05. + Largest element of DIIS residual : 0.14018403E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.76650608E-06. + Largest element of DIIS residual : 0.58408136E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9566.39/ 559.13 seconds. +--executable xlambda finished with status 0 in 559.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.138635688330396 0.0000000000D+00 + + + calling reload -8971335120713 -8971335121081 -8971334966569 -8971334831145 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999744 + E(SCF)= -1826.138635688330396 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3557333641 -7111.8510643579 A1' A1 (1) + 2 2 -31.9385744491 -869.0927945846 A1' A1 (1) + 3 225 -27.4235092998 -746.2316257304 A2'' B2 (3) + 4 135 -27.4129322833 -745.9438104802 E' B1 (2) + 5 3 -27.4129322833 -745.9438104799 E' A1 (1) + 6 226 -20.6828937019 -562.8101503428 E B2 (3) + 7 4 -20.6828934519 -562.8101435421 E A1 (1) + 8 5 -20.6592992361 -562.1681122894 A1 (1) + 9 6 -20.6592992236 -562.1681119476 A1 (1) + 10 136 -20.6592992235 -562.1681119465 B1 (2) + 11 227 -11.4068970264 -310.3974483901 E B2 (3) + 12 7 -11.4068965924 -310.3974365807 E A1 (1) + 13 8 -11.3916257769 -309.9818965642 A1 (1) + 14 9 -11.3916235200 -309.9818351525 A1 (1) + 15 137 -11.3916235200 -309.9818351514 B1 (2) + 16 10 -4.1323250451 -112.4462811349 A1' A1 (1) + 17 228 -2.7205820458 -74.0308011192 A2'' B2 (3) + 18 138 -2.7091054147 -73.7185061106 E' B1 (2) + 19 11 -2.7091054147 -73.7185061105 E' A1 (1) + 20 12 -1.5236273994 -41.4600093229 A1' A1 (1) + 21 229 -1.5234782345 -41.4559503400 A2'' B2 (3) + 22 13 -1.5011602810 -40.8486479516 A1' A1 (1) + 23 14 -1.5009510153 -40.8429535421 E' A1 (1) + 24 139 -1.5009510153 -40.8429535409 E' B1 (2) + 25 15 -0.8651865416 -23.5429226966 A1' A1 (1) + 26 230 -0.8271450216 -22.5077603115 A2'' B2 (3) + 27 16 -0.8078340650 -21.9822824664 E' A1 (1) + 28 140 -0.8078340650 -21.9822824654 E' B1 (2) + 29 17 -0.8071942994 -21.9648735599 A1' A1 (1) + 30 18 -0.7295925152 -19.8532216560 A1' A1 (1) + 31 315 -0.6703628273 -18.2414999116 E'' A2 (4) + 32 231 -0.6703628273 -18.2414999115 E'' B2 (3) + 33 232 -0.6681522277 -18.1813464387 A2'' B2 (3) + 34 141 -0.6668437860 -18.1457419283 E' B1 (2) + 35 19 -0.6668437860 -18.1457419280 E' A1 (1) + 36 142 -0.6457339828 -17.5713149796 E' B1 (2) + 37 20 -0.6457339827 -17.5713149786 E' A1 (1) + 38 143 -0.6348100959 -17.2740609055 A2' B1 (2) + 39 233 -0.6282057824 -17.0943483989 E'' B2 (3) + 40 316 -0.6282057824 -17.0943483984 E'' A2 (4) + 41 144 -0.6243210420 -16.9886392383 E' B1 (2) + 42 21 -0.6243210420 -16.9886392381 E' A1 (1) + 43 22 -0.6062478744 -16.4968433455 A1' A1 (1) + 44 234 -0.6031129337 -16.4115372720 A2'' B2 (3) + 45 235 -0.4819070843 -13.1133584339 E'' B2 (3) + 46 317 -0.4819070841 -13.1133584283 E'' A2 (4) + 47 145 -0.3486535430 -9.4873452323 E' B1 (2) + 48 23 -0.3486535428 -9.4873452281 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0697904439 1.8990945280 A1' A1 (1) + 50 236 0.0894779714 2.4348193868 E'' B2 (3) + 51 318 0.0894779715 2.4348193887 E'' A2 (4) + 52 237 0.0981428731 2.6706033490 A2'' B2 (3) + 53 146 0.1013997555 2.7592276240 E' B1 (2) + 54 25 0.1013997555 2.7592276248 E' A1 (1) + 55 147 0.1278896121 3.4800532688 E' B1 (2) + 56 26 0.1278896122 3.4800532695 E' A1 (1) + 57 148 0.1337935672 3.6407080530 A2' B1 (2) + 58 238 0.1421958824 3.8693466741 A2'' B2 (3) + 59 149 0.1446205393 3.9353249421 E' B1 (2) + 60 27 0.1446205393 3.9353249435 E' A1 (1) + 61 239 0.2060463280 5.6068056300 E'' B2 (3) + 62 319 0.2060463280 5.6068056305 E'' A2 (4) + 63 28 0.2520820072 6.8595001475 A1' A1 (1) + 64 29 0.3259922551 8.8707002389 A1' A1 (1) + 65 30 0.3287633788 8.9461063473 E' A1 (1) + 66 150 0.3287633792 8.9461063591 E' B1 (2) + 67 31 0.3485360219 9.4841473220 A1' A1 (1) + 68 240 0.3896557254 10.6030713367 A2'' B2 (3) + 69 241 0.4081126194 11.1053089580 E'' B2 (3) + 70 320 0.4081126194 11.1053089582 E'' A2 (4) + 71 32 0.4138094111 11.2603265391 A1' A1 (1) + 72 242 0.4439606737 12.0807841078 E'' B2 (3) + 73 321 0.4439606738 12.0807841080 E'' A2 (4) + 74 33 0.4621222219 12.5749849583 E' A1 (1) + 75 151 0.4621222225 12.5749849747 E' B1 (2) + 76 34 0.4850430014 13.1986910768 E' A1 (1) + 77 152 0.4850430015 13.1986910787 E' B1 (2) + 78 243 0.5130143469 13.9598300840 A2'' B2 (3) + 79 153 0.5261794703 14.3180713037 A2' B1 (2) + 80 154 0.5558014760 15.1241270582 E' B1 (2) + 81 35 0.5558014760 15.1241270590 E' A1 (1) + 82 36 0.5876565535 15.9909477859 A1' A1 (1) + 83 244 0.6037253404 16.4282017066 E'' B2 (3) + 84 322 0.6037253404 16.4282017069 E'' A2 (4) + 85 37 0.6341284514 17.2555124164 A1' A1 (1) + 86 245 0.6432410687 17.5034793393 A2'' B2 (3) + 87 38 0.6596401456 17.9497209092 E' A1 (1) + 88 155 0.6596401470 17.9497209458 E' B1 (2) + 89 39 0.6943183577 18.8933630330 E' A1 (1) + 90 156 0.6943183578 18.8933630349 E' B1 (2) + 91 40 0.7065217302 19.2254336814 A1' A1 (1) + 92 246 0.7204022516 19.6031418703 A2'' B2 (3) + 93 247 0.7447714063 20.2662602814 A2'' B2 (3) + 94 41 0.7563801349 20.5821498471 A1' A1 (1) + 95 42 0.7569390963 20.5973599605 E' A1 (1) + 96 157 0.7569390964 20.5973599613 E' B1 (2) + 97 323 0.8163751397 22.2146969234 A1'' A2 (4) + 98 43 0.8386513351 22.8208630186 E' A1 (1) + 99 158 0.8386513351 22.8208630190 E' B1 (2) + 100 248 0.8435438598 22.9539953829 E'' B2 (3) + 101 324 0.8435438598 22.9539953834 E'' A2 (4) + 102 249 0.8631164492 23.4865926191 E'' B2 (3) + 103 325 0.8631164493 23.4865926197 E'' A2 (4) + 104 44 0.8787523665 23.9120675589 A1' A1 (1) + 105 45 0.8850033788 24.0821662508 E' A1 (1) + 106 159 0.8850033789 24.0821662526 E' B1 (2) + 107 160 0.8995712597 24.4785784426 A2' B1 (2) + 108 250 0.9132246918 24.8501072181 A2'' B2 (3) + 109 46 0.9364705236 25.4826584607 E' A1 (1) + 110 161 0.9364705237 25.4826584622 E' B1 (2) + 111 326 0.9732918257 26.4846170291 E'' A2 (4) + 112 251 0.9732918257 26.4846170294 E'' B2 (3) + 113 252 0.9890578079 26.9136312155 E'' B2 (3) + 114 327 0.9890578079 26.9136312156 E'' A2 (4) + 115 253 1.0616902730 28.8900610701 A2'' B2 (3) + 116 47 1.0754632993 29.2648441692 A1' A1 (1) + 117 48 1.0785778036 29.3495941415 E' A1 (1) + 118 162 1.0785778048 29.3495941719 E' B1 (2) + 119 49 1.1129941044 30.2861092979 E' A1 (1) + 120 163 1.1129941062 30.2861093458 E' B1 (2) + 121 254 1.1396222875 31.0106989970 E'' B2 (3) + 122 328 1.1396222875 31.0106989973 E'' A2 (4) + 123 164 1.1567249206 31.4760853025 A2' B1 (2) + 124 50 1.1921049775 32.4388255946 A1' A1 (1) + 125 51 1.2496136627 34.0037164764 E' A1 (1) + 126 165 1.2496136660 34.0037165670 E' B1 (2) + 127 255 1.2830535460 34.9136619634 A2'' B2 (3) + 128 52 1.2851095082 34.9696075373 A1' A1 (1) + 129 53 1.3260187712 36.0828051780 E' A1 (1) + 130 166 1.3260187727 36.0828052186 E' B1 (2) + 131 54 1.3534255002 36.8285801882 A1' A1 (1) + 132 256 1.4343879726 39.0316810665 E'' B2 (3) + 133 329 1.4343879726 39.0316810668 E'' A2 (4) + 134 55 1.4819393057 40.3256186217 E' A1 (1) + 135 167 1.4819393063 40.3256186392 E' B1 (2) + 136 257 1.4844527687 40.3940134279 A2'' B2 (3) + 137 56 1.4985475440 40.7775517633 A1' A1 (1) + 138 57 1.5481250516 42.1266243316 E' A1 (1) + 139 168 1.5481250517 42.1266243323 E' B1 (2) + 140 258 1.5932622094 43.3548688364 A2'' B2 (3) + 141 259 1.7105926932 46.5475936169 E'' B2 (3) + 142 330 1.7105926932 46.5475936170 E'' A2 (4) + 143 58 1.7533628507 47.7114287696 A1' A1 (1) + 144 59 1.7534625758 47.7141424288 E' A1 (1) + 145 169 1.7534625759 47.7141424312 E' B1 (2) + 146 331 1.7714983961 48.2049220500 A1'' A2 (4) + 147 332 1.8257259033 49.6805275368 E'' A2 (4) + 148 260 1.8257259033 49.6805275371 E'' B2 (3) + 149 333 1.8665913232 50.7925321472 E'' A2 (4) + 150 261 1.8665913232 50.7925321473 E'' B2 (3) + 151 60 1.8805111046 51.1713086544 E' A1 (1) + 152 170 1.8805111047 51.1713086572 E' B1 (2) + 153 61 1.9326573859 52.5902811074 A1' A1 (1) + 154 62 1.9346699857 52.6450467333 E' A1 (1) + 155 171 1.9346699858 52.6450467372 E' B1 (2) + 156 63 2.0186145596 54.9292947181 A1' A1 (1) + 157 172 2.1707069470 59.0679389840 A2' B1 (2) + 158 64 2.1753662962 59.1947263201 E' A1 (1) + 159 173 2.1753662964 59.1947263256 E' B1 (2) + 160 262 2.1768689040 59.2356143591 A2'' B2 (3) + 161 263 2.2130857985 60.2211261596 E'' B2 (3) + 162 334 2.2130857985 60.2211261601 E'' A2 (4) + 163 65 2.2803392235 62.0511848915 A1' A1 (1) + 164 66 2.2944600157 62.4354311841 E' A1 (1) + 165 174 2.2944600158 62.4354311855 E' B1 (2) + 166 264 2.3011669805 62.6179369725 E'' B2 (3) + 167 335 2.3011669805 62.6179369730 E'' A2 (4) + 168 265 2.3512271805 63.9801442687 A2'' B2 (3) + 169 266 2.3837712249 64.8657127387 E'' B2 (3) + 170 336 2.3837712249 64.8657127392 E'' A2 (4) + 171 175 2.3880862484 64.9831304984 A2' B1 (2) + 172 67 2.3888511388 65.0039442225 A1' A1 (1) + 173 68 2.4123895615 65.6444572677 E' A1 (1) + 174 176 2.4123895617 65.6444572728 E' B1 (2) + 175 267 2.4353396127 66.2689599109 A2'' B2 (3) + 176 268 2.4915065151 67.7973390264 E'' B2 (3) + 177 337 2.4915065151 67.7973390269 E'' A2 (4) + 178 69 2.5144485869 68.4216245387 E' A1 (1) + 179 177 2.5144485870 68.4216245399 E' B1 (2) + 180 70 2.5212981494 68.6080106093 A1' A1 (1) + 181 71 2.5336456481 68.9440031311 E' A1 (1) + 182 178 2.5336456482 68.9440031329 E' B1 (2) + 183 269 2.5373532178 69.0448912294 A2'' B2 (3) + 184 72 2.5891929590 70.4555223033 E' A1 (1) + 185 179 2.5891929592 70.4555223099 E' B1 (2) + 186 73 2.6323693367 71.6304112714 A1' A1 (1) + 187 270 2.7255883105 74.1670285087 E'' B2 (3) + 188 338 2.7255883106 74.1670285091 E'' A2 (4) + 189 180 2.7525460397 74.9005856136 A2' B1 (2) + 190 271 2.7571051237 75.0246445941 A2'' B2 (3) + 191 74 2.7920014526 75.9742219800 A1' A1 (1) + 192 75 2.7981874323 76.1425510461 E' A1 (1) + 193 181 2.7981874330 76.1425510639 E' B1 (2) + 194 339 2.8556666623 77.7066404115 A1'' A2 (4) + 195 182 2.8572860205 77.7507053861 A2' B1 (2) + 196 76 2.9047846371 79.0432084549 E' A1 (1) + 197 183 2.9047846373 79.0432084605 E' B1 (2) + 198 272 2.9140550718 79.2954698084 A2'' B2 (3) + 199 77 2.9174290304 79.3872798899 A1' A1 (1) + 200 273 2.9188851227 79.4269021750 E'' B2 (3) + 201 340 2.9188851228 79.4269021761 E'' A2 (4) + 202 184 2.9319499822 79.7824150759 A2' B1 (2) + 203 274 2.9776113842 81.0249249910 A2'' B2 (3) + 204 78 2.9830558494 81.1730764206 E' A1 (1) + 205 185 2.9830558495 81.1730764235 E' B1 (2) + 206 79 3.0714298779 83.5778559927 E' A1 (1) + 207 186 3.0714298780 83.5778559966 E' B1 (2) + 208 341 3.0926149585 84.1543313452 A1'' A2 (4) + 209 275 3.1101513559 84.6315209784 E'' B2 (3) + 210 342 3.1101513559 84.6315209785 E'' A2 (4) + 211 80 3.1607594118 86.0086361884 E' A1 (1) + 212 187 3.1607594118 86.0086361892 E' B1 (2) + 213 343 3.1680129086 86.2060138726 E'' A2 (4) + 214 276 3.1680129086 86.2060138732 E'' B2 (3) + 215 277 3.1800660450 86.5339963866 A2'' B2 (3) + 216 81 3.2055113287 87.2263977594 A1' A1 (1) + 217 344 3.2524038724 88.5024087437 A1'' A2 (4) + 218 278 3.3100831021 90.0719403767 E'' B2 (3) + 219 345 3.3100831021 90.0719403767 E'' A2 (4) + 220 82 3.3402937653 90.8940143153 E' A1 (1) + 221 188 3.3402937653 90.8940143170 E' B1 (2) + 222 83 3.3413364715 90.9223877941 A1' A1 (1) + 223 346 3.3575459991 91.3634714652 E'' A2 (4) + 224 279 3.3575459992 91.3634714662 E'' B2 (3) + 225 84 3.3640811327 91.5413014914 E' A1 (1) + 226 189 3.3640811328 91.5413014921 E' B1 (2) + 227 280 3.3804844248 91.9876577601 E'' B2 (3) + 228 347 3.3804844248 91.9876577601 E'' A2 (4) + 229 85 3.3857701607 92.1314899467 E' A1 (1) + 230 190 3.3857701617 92.1314899733 E' B1 (2) + 231 86 3.4422546702 93.6685115904 A1' A1 (1) + 232 191 3.4431546372 93.6930009376 A2' B1 (2) + 233 281 3.4751803848 94.5644658348 A2'' B2 (3) + 234 87 3.4931941651 95.0546457183 A1' A1 (1) + 235 282 3.5181211720 95.7329440592 E'' B2 (3) + 236 348 3.5181211720 95.7329440595 E'' A2 (4) + 237 88 3.5874478204 97.6194180684 E' A1 (1) + 238 192 3.5874478204 97.6194180691 E' B1 (2) + 239 89 3.7800752263 102.8610762632 E' A1 (1) + 240 193 3.7800752281 102.8610763124 E' B1 (2) + 241 283 3.7949256572 103.2651770333 A2'' B2 (3) + 242 90 3.8235748625 104.0447615434 A1' A1 (1) + 243 91 3.8448501993 104.6236928896 E' A1 (1) + 244 194 3.8448502001 104.6236929117 E' B1 (2) + 245 284 3.8462422297 104.6615719621 E'' B2 (3) + 246 349 3.8462422297 104.6615719624 E'' A2 (4) + 247 285 3.8927356826 105.9267231352 A2'' B2 (3) + 248 195 3.9687259378 107.9945231039 E' B1 (2) + 249 92 3.9687259378 107.9945231039 E' A1 (1) + 250 196 4.0228569652 109.4675032446 A2' B1 (2) + 251 93 4.0406130337 109.9506704318 E' A1 (1) + 252 197 4.0406130338 109.9506704325 E' B1 (2) + 253 286 4.0606496319 110.4958939854 E'' B2 (3) + 254 350 4.0606496319 110.4958939861 E'' A2 (4) + 255 287 4.0767770491 110.9347433203 A2'' B2 (3) + 256 94 4.0958206983 111.4529473602 A1' A1 (1) + 257 95 4.2317701994 115.1523213571 A1' A1 (1) + 258 288 4.6263788048 125.8901674121 E'' B2 (3) + 259 351 4.6263788049 125.8901674127 E'' A2 (4) + 260 198 4.6309880514 126.0155913862 E' B1 (2) + 261 96 4.6309880514 126.0155913867 E' A1 (1) + 262 97 4.6579103766 126.7481850995 E' A1 (1) + 263 199 4.6579103766 126.7481851010 E' B1 (2) + 264 289 4.6591548044 126.7820477027 A2'' B2 (3) + 265 290 4.6695388040 127.0646106962 E'' B2 (3) + 266 352 4.6695388040 127.0646106970 E'' A2 (4) + 267 200 4.6784303169 127.3065610636 A2' B1 (2) + 268 98 4.7524313054 129.3202303334 A1' A1 (1) + 269 99 4.9118838087 133.6591535343 A1' A1 (1) + 270 291 4.9220976178 133.9370854089 A2'' B2 (3) + 271 100 4.9505657899 134.7117437547 E' A1 (1) + 272 201 4.9505657906 134.7117437740 E' B1 (2) + 273 101 5.0674543127 137.8924421656 E' A1 (1) + 274 202 5.0674543130 137.8924421739 E' B1 (2) + 275 102 5.0894464683 138.4908791432 A1' A1 (1) + 276 103 5.3079455330 144.4365409639 A1' A1 (1) + 277 292 5.3164111854 144.6669030789 A2'' B2 (3) + 278 353 5.5038114579 149.7663237426 A1'' A2 (4) + 279 203 5.5039373606 149.7697497297 A2' B1 (2) + 280 104 5.5049430564 149.7971161028 A1' A1 (1) + 281 293 5.5054446499 149.8107651565 A2'' B2 (3) + 282 204 5.5237393689 150.3085897697 A2' B1 (2) + 283 294 5.5241493480 150.3197458659 E'' B2 (3) + 284 354 5.5241493480 150.3197458671 E'' A2 (4) + 285 205 5.5243756935 150.3259050402 E' B1 (2) + 286 105 5.5243756935 150.3259050414 E' A1 (1) + 287 295 5.5252987603 150.3510229648 A2'' B2 (3) + 288 296 5.6677795173 154.2281214717 E'' B2 (3) + 289 355 5.6677795173 154.2281214721 E'' A2 (4) + 290 106 5.8383569457 158.8697692748 E' A1 (1) + 291 206 5.8383569457 158.8697692754 E' B1 (2) + 292 356 5.8885752780 160.2362795696 E'' A2 (4) + 293 297 5.8885752780 160.2362795697 E'' B2 (3) + 294 357 5.8887658837 160.2414662151 A1'' A2 (4) + 295 107 5.9033191965 160.6374819884 A1' A1 (1) + 296 108 5.9099033727 160.8166465313 E' A1 (1) + 297 207 5.9099033727 160.8166465323 E' B1 (2) + 298 358 5.9540778685 162.0186956743 E'' A2 (4) + 299 298 5.9540778686 162.0186956751 E'' B2 (3) + 300 109 6.1509898190 167.3769422543 E' A1 (1) + 301 208 6.1509898190 167.3769422547 E' B1 (2) + 302 110 6.3919771889 173.9345419716 A1' A1 (1) + 303 299 6.7003700887 182.3263394064 E'' B2 (3) + 304 359 6.7003700888 182.3263394069 E'' A2 (4) + 305 111 6.7352713646 183.2760514056 E' A1 (1) + 306 209 6.7352713646 183.2760514057 E' B1 (2) + 307 360 6.7392677613 183.3847988872 E'' A2 (4) + 308 300 6.7392677613 183.3847988872 E'' B2 (3) + 309 361 6.7507412193 183.6970075527 A1'' A2 (4) + 310 362 6.7593242252 183.9305630167 E'' A2 (4) + 311 301 6.7593242252 183.9305630178 E'' B2 (3) + 312 112 6.7657084282 184.1042860130 E' A1 (1) + 313 210 6.7657084283 184.1042860140 E' B1 (2) + 314 302 6.7730542114 184.3041749357 A2'' B2 (3) + 315 113 6.7752139129 184.3629434021 A1' A1 (1) + 316 211 6.7974244479 184.9673227855 A2' B1 (2) + 317 114 6.8048913559 185.1705076819 E' A1 (1) + 318 212 6.8048913559 185.1705076821 E' B1 (2) + 319 213 6.8251447823 185.7216314322 E' B1 (2) + 320 115 6.8251447823 185.7216314324 E' A1 (1) + 321 116 6.9171806330 188.2260542512 A1' A1 (1) + 322 303 6.9364637801 188.7507753604 E'' B2 (3) + 323 363 6.9364637801 188.7507753611 E'' A2 (4) + 324 304 6.9383680495 188.8025931661 A2'' B2 (3) + 325 117 7.0020053725 190.5342527612 E' A1 (1) + 326 214 7.0020053727 190.5342527648 E' B1 (2) + 327 118 7.0588612934 192.0813810223 A1' A1 (1) + 328 305 7.2643185535 197.6721573001 E'' B2 (3) + 329 364 7.2643185536 197.6721573004 E'' A2 (4) + 330 119 7.2653736540 197.7008680427 E' A1 (1) + 331 215 7.2653736540 197.7008680432 E' B1 (2) + 332 306 7.2836201562 198.1973806091 A2'' B2 (3) + 333 307 7.2845205617 198.2218818908 E'' B2 (3) + 334 365 7.2845205618 198.2218818918 E'' A2 (4) + 335 216 7.2934456569 198.4647460757 E' B1 (2) + 336 120 7.2934456569 198.4647460765 E' A1 (1) + 337 217 7.2942673566 198.4871056630 A2' B1 (2) + 338 121 7.4527967862 202.8009107513 A1' A1 (1) + 339 308 7.4894168457 203.7973932308 A2'' B2 (3) + 340 122 7.5004025621 204.0963297708 E' A1 (1) + 341 218 7.5004025621 204.0963297730 E' B1 (2) + 342 123 7.5230828831 204.7134926818 A1' A1 (1) + 343 124 8.0049443170 217.8256089052 A1' A1 (1) + 344 125 8.1240932843 221.0678171354 E' A1 (1) + 345 219 8.1240932844 221.0678171404 E' B1 (2) + 346 126 8.2210726950 223.7067610635 A1' A1 (1) + 347 309 8.3229045681 226.4777472050 A2'' B2 (3) + 348 366 8.9655066184 243.9638379694 A1'' A2 (4) + 349 127 9.0566254673 246.4433079006 E' A1 (1) + 350 220 9.0566254673 246.4433079008 E' B1 (2) + 351 310 9.0836292233 247.1781174575 A2'' B2 (3) + 352 367 9.1195751833 248.1562567585 E'' A2 (4) + 353 311 9.1195751833 248.1562567589 E'' B2 (3) + 354 128 9.2089470041 250.5881876377 E' A1 (1) + 355 221 9.2089470041 250.5881876400 E' B1 (2) + 356 129 9.4303194006 256.6120367949 A1' A1 (1) + 357 368 9.6191375985 261.7500411706 E'' A2 (4) + 358 312 9.6191375985 261.7500411708 E'' B2 (3) + 359 222 9.8276455489 267.4238309512 A2' B1 (2) + 360 130 9.9499707675 270.7524693739 E' A1 (1) + 361 223 9.9499707676 270.7524693758 E' B1 (2) + 362 131 10.1722227775 276.8002540300 A1' A1 (1) + 363 313 10.2600550211 279.1902908840 A2'' B2 (3) + 364 132 14.4286184687 392.6226690840 A1' A1 (1) + 365 133 14.5858014465 396.8998353575 A1' A1 (1) + 366 134 14.6375493143 398.3079664276 E' A1 (1) + 367 224 14.6375493144 398.3079664292 E' B1 (2) + 368 314 14.7963466393 402.6290613224 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 26.55/ 5.44 seconds. +--executable xvscf finished with status 0 in 5.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 49987976 AO integrals were read. + 58778118 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 98684661 AO integrals were read. + 116426846 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 190010459 AO integrals were read. + 228043928 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145091594 AO integrals were read. + 175812345 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3557334 1 185 1.9346700 2 + 2 -31.9385744 1 186 2.1707069 2 + 3 -27.4129323 1 187 2.1753663 2 + 4 -20.6828935 1 188 2.2944600 2 + 5 -20.6592992 1 189 2.3880862 2 + 6 -20.6592992 1 190 2.4123896 2 + 7 -11.4068966 1 191 2.5144486 2 + 8 -11.3916258 1 192 2.5336456 2 + 9 -11.3916235 1 193 2.5891930 2 + 10 -4.1323250 1 194 2.7525460 2 + 11 -2.7091054 1 195 2.7981874 2 + 12 -1.5236274 1 196 2.8572860 2 + 13 -1.5011603 1 197 2.9047846 2 + 14 -1.5009510 1 198 2.9319500 2 + 15 -0.8651865 1 199 2.9830558 2 + 16 -0.8078341 1 200 3.0714299 2 + 17 -0.8071943 1 201 3.1607594 2 + 18 -0.7295925 1 202 3.3402938 2 + 19 -0.6668438 1 203 3.3640811 2 + 20 -0.6457340 1 204 3.3857702 2 + 21 -0.6243210 1 205 3.4431546 2 + 22 -0.6062479 1 206 3.5874478 2 + 23 -0.3486535 1 207 3.7800752 2 + 24 -27.4129323 2 208 3.8448502 2 + 25 -20.6592992 2 209 3.9687259 2 + 26 -11.3916235 2 210 4.0228570 2 + 27 -2.7091054 2 211 4.0406130 2 + 28 -1.5009510 2 212 4.6309881 2 + 29 -0.8078341 2 213 4.6579104 2 + 30 -0.6668438 2 214 4.6784303 2 + 31 -0.6457340 2 215 4.9505658 2 + 32 -0.6348101 2 216 5.0674543 2 + 33 -0.6243210 2 217 5.5039374 2 + 34 -0.3486535 2 218 5.5237394 2 + 35 -27.4235093 3 219 5.5243757 2 + 36 -20.6828937 3 220 5.8383569 2 + 37 -11.4068970 3 221 5.9099034 2 + 38 -2.7205820 3 222 6.1509898 2 + 39 -1.5234782 3 223 6.7352714 2 + 40 -0.8271450 3 224 6.7657084 2 + 41 -0.6703628 3 225 6.7974244 2 + 42 -0.6681522 3 226 6.8048914 2 + 43 -0.6282058 3 227 6.8251448 2 + 44 -0.6031129 3 228 7.0020054 2 + 45 -0.4819071 3 229 7.2653737 2 + 46 -0.6703628 4 230 7.2934457 2 + 47 -0.6282058 4 231 7.2942674 2 + 48 -0.4819071 4 232 7.5004026 2 + 49 0.0697904 1 233 8.1240933 2 + 50 0.1013998 1 234 9.0566255 2 + 51 0.1278896 1 235 9.2089470 2 + 52 0.1446205 1 236 9.8276455 2 + 53 0.2520820 1 237 9.9499708 2 + 54 0.3259923 1 238 14.6375493 2 + 55 0.3287634 1 239 0.0894780 3 + 56 0.3485360 1 240 0.0981429 3 + 57 0.4138094 1 241 0.1421959 3 + 58 0.4621222 1 242 0.2060463 3 + 59 0.4850430 1 243 0.3896557 3 + 60 0.5558015 1 244 0.4081126 3 + 61 0.5876566 1 245 0.4439607 3 + 62 0.6341285 1 246 0.5130143 3 + 63 0.6596401 1 247 0.6037253 3 + 64 0.6943184 1 248 0.6432411 3 + 65 0.7065217 1 249 0.7204023 3 + 66 0.7563801 1 250 0.7447714 3 + 67 0.7569391 1 251 0.8435439 3 + 68 0.8386513 1 252 0.8631164 3 + 69 0.8787524 1 253 0.9132247 3 + 70 0.8850034 1 254 0.9732918 3 + 71 0.9364705 1 255 0.9890578 3 + 72 1.0754633 1 256 1.0616903 3 + 73 1.0785778 1 257 1.1396223 3 + 74 1.1129941 1 258 1.2830535 3 + 75 1.1921050 1 259 1.4343880 3 + 76 1.2496137 1 260 1.4844528 3 + 77 1.2851095 1 261 1.5932622 3 + 78 1.3260188 1 262 1.7105927 3 + 79 1.3534255 1 263 1.8257259 3 + 80 1.4819393 1 264 1.8665913 3 + 81 1.4985475 1 265 2.1768689 3 + 82 1.5481251 1 266 2.2130858 3 + 83 1.7533629 1 267 2.3011670 3 + 84 1.7534626 1 268 2.3512272 3 + 85 1.8805111 1 269 2.3837712 3 + 86 1.9326574 1 270 2.4353396 3 + 87 1.9346700 1 271 2.4915065 3 + 88 2.0186146 1 272 2.5373532 3 + 89 2.1753663 1 273 2.7255883 3 + 90 2.2803392 1 274 2.7571051 3 + 91 2.2944600 1 275 2.9140551 3 + 92 2.3888511 1 276 2.9188851 3 + 93 2.4123896 1 277 2.9776114 3 + 94 2.5144486 1 278 3.1101514 3 + 95 2.5212981 1 279 3.1680129 3 + 96 2.5336456 1 280 3.1800660 3 + 97 2.5891930 1 281 3.3100831 3 + 98 2.6323693 1 282 3.3575460 3 + 99 2.7920015 1 283 3.3804844 3 + 100 2.7981874 1 284 3.4751804 3 + 101 2.9047846 1 285 3.5181212 3 + 102 2.9174290 1 286 3.7949257 3 + 103 2.9830558 1 287 3.8462422 3 + 104 3.0714299 1 288 3.8927357 3 + 105 3.1607594 1 289 4.0606496 3 + 106 3.2055113 1 290 4.0767770 3 + 107 3.3402938 1 291 4.6263788 3 + 108 3.3413365 1 292 4.6591548 3 + 109 3.3640811 1 293 4.6695388 3 + 110 3.3857702 1 294 4.9220976 3 + 111 3.4422547 1 295 5.3164112 3 + 112 3.4931942 1 296 5.5054446 3 + 113 3.5874478 1 297 5.5241493 3 + 114 3.7800752 1 298 5.5252988 3 + 115 3.8235749 1 299 5.6677795 3 + 116 3.8448502 1 300 5.8885753 3 + 117 3.9687259 1 301 5.9540779 3 + 118 4.0406130 1 302 6.7003701 3 + 119 4.0958207 1 303 6.7392678 3 + 120 4.2317702 1 304 6.7593242 3 + 121 4.6309881 1 305 6.7730542 3 + 122 4.6579104 1 306 6.9364638 3 + 123 4.7524313 1 307 6.9383680 3 + 124 4.9118838 1 308 7.2643186 3 + 125 4.9505658 1 309 7.2836202 3 + 126 5.0674543 1 310 7.2845206 3 + 127 5.0894465 1 311 7.4894168 3 + 128 5.3079455 1 312 8.3229046 3 + 129 5.5049431 1 313 9.0836292 3 + 130 5.5243757 1 314 9.1195752 3 + 131 5.8383569 1 315 9.6191376 3 + 132 5.9033192 1 316 10.2600550 3 + 133 5.9099034 1 317 14.7963466 3 + 134 6.1509898 1 318 0.0894780 4 + 135 6.3919772 1 319 0.2060463 4 + 136 6.7352714 1 320 0.4081126 4 + 137 6.7657084 1 321 0.4439607 4 + 138 6.7752139 1 322 0.6037253 4 + 139 6.8048914 1 323 0.8163751 4 + 140 6.8251448 1 324 0.8435439 4 + 141 6.9171806 1 325 0.8631164 4 + 142 7.0020054 1 326 0.9732918 4 + 143 7.0588613 1 327 0.9890578 4 + 144 7.2653737 1 328 1.1396223 4 + 145 7.2934457 1 329 1.4343880 4 + 146 7.4527968 1 330 1.7105927 4 + 147 7.5004026 1 331 1.7714984 4 + 148 7.5230829 1 332 1.8257259 4 + 149 8.0049443 1 333 1.8665913 4 + 150 8.1240933 1 334 2.2130858 4 + 151 8.2210727 1 335 2.3011670 4 + 152 9.0566255 1 336 2.3837712 4 + 153 9.2089470 1 337 2.4915065 4 + 154 9.4303194 1 338 2.7255883 4 + 155 9.9499708 1 339 2.8556667 4 + 156 10.1722228 1 340 2.9188851 4 + 157 14.4286185 1 341 3.0926150 4 + 158 14.5858014 1 342 3.1101514 4 + 159 14.6375493 1 343 3.1680129 4 + 160 0.1013998 2 344 3.2524039 4 + 161 0.1278896 2 345 3.3100831 4 + 162 0.1337936 2 346 3.3575460 4 + 163 0.1446205 2 347 3.3804844 4 + 164 0.3287634 2 348 3.5181212 4 + 165 0.4621222 2 349 3.8462422 4 + 166 0.4850430 2 350 4.0606496 4 + 167 0.5261795 2 351 4.6263788 4 + 168 0.5558015 2 352 4.6695388 4 + 169 0.6596401 2 353 5.5038115 4 + 170 0.6943184 2 354 5.5241493 4 + 171 0.7569391 2 355 5.6677795 4 + 172 0.8386513 2 356 5.8885753 4 + 173 0.8850034 2 357 5.8887659 4 + 174 0.8995713 2 358 5.9540779 4 + 175 0.9364705 2 359 6.7003701 4 + 176 1.0785778 2 360 6.7392678 4 + 177 1.1129941 2 361 6.7507412 4 + 178 1.1567249 2 362 6.7593242 4 + 179 1.2496137 2 363 6.9364638 4 + 180 1.3260188 2 364 7.2643186 4 + 181 1.4819393 2 365 7.2845206 4 + 182 1.5481251 2 366 8.9655066 4 + 183 1.7534626 2 367 9.1195752 4 + 184 1.8805111 2 368 9.6191376 4 +------------------------------------------------------------------------ + -261.35573336407185 -31.938574449126428 -27.412932283327144 -20.682893451940291 -20.659299236120582 -20.659299223560069 -11.406896592428044 -11.391625776888231 -11.391623520048565 -4.1323250450743245 -2.7091054147024005 -1.5236273993668592 -1.5011602810166624 -1.5009510153047134 -0.86518654162276021 -0.80783406500562993 -0.80719429942416521 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0.75638013490547240 0.75693909632246015 0.83865133510905709 0.87875236651555622 0.88500337879893787 0.93647052360714222 1.0754632992739119 1.0785778036356275 1.1129941044401757 1.1921049774566874 1.2496136626557506 1.2851095081501966 1.3260187711741007 1.3534255001615827 1.4819393056530901 1.4985475440158842 1.5481250516494187 1.7533628506941086 1.7534625758440885 1.8805111045693070 1.9326573858585734 1.9346699856985159 2.0186145595986655 2.1753662961531752 2.2803392234540296 2.2944600157351260 2.3888511387646125 2.4123895614844293 2.5144485869362594 2.5212981494102817 2.5336456481333700 2.5891929589750800 2.6323693367002834 2.7920014525983872 2.7981874323273406 2.9047846371129715 2.9174290304498287 2.9830558493607984 3.0714298778600746 3.1607594117549018 3.2055113287391510 3.3402937652684583 3.3413364714883143 3.3640811327289986 3.3857701606873967 3.4422546701686723 3.4931941651398510 3.5874478204007079 3.7800752262828476 3.8235748625486652 3.8448501993312783 3.9687259378343112 4.0406130337285022 4.0958206983389216 4.2317701994177792 4.6309880513735990 4.6579103765649812 4.7524313053992744 4.9118838086838998 4.9505657898558786 5.0674543127258280 5.0894464683174494 5.3079455329661149 5.5049430563957928 5.5243756934969861 5.8383569456754403 5.9033191964940412 5.9099033726941022 6.1509898190002472 6.3919771889143169 6.7352713646144187 6.7657084282231699 6.7752139129421316 6.8048913559418489 6.8251447823281071 6.9171806329858958 7.0020053725465718 7.0588612934071140 7.2653736539813440 7.2934456568827919 7.4527967861901478 7.5004025620678334 7.5230828830928740 8.0049443169857408 8.1240932842610096 8.2210726950212596 9.0566254672901128 9.2089470040586878 9.4303194006270079 9.9499707675232756 10.172222777544134 14.428618468694365 14.585801446518225 14.637549314292743 0.10139975551738954 0.12788961213795005 0.13379356718075563 0.14462053929048582 0.32876337919436488 0.46212222252241303 0.48504300147721574 0.52617947030674750 0.55580147601788721 0.65964014698986251 0.69431835776919082 0.75693909635130008 0.83865133512355117 0.88500337886607250 0.89957125967506091 0.93647052366491412 1.0785778047556742 1.1129941062009077 1.1567249205889172 1.2496136659856474 1.3260187726651103 1.4819393062966275 1.5481250516748764 1.7534625759293507 1.8805111046722121 1.9346699858421459 2.1707069470037403 2.1753662963583564 2.2944600157837431 2.3880862484353003 2.4123895616730535 2.5144485869809152 2.5336456481977869 2.5891929592200289 2.7525460397421728 2.7981874329789211 2.8572860204569301 2.9047846373179791 2.9319499822239514 2.9830558494687498 3.0714298780042850 3.1607594117824767 3.3402937653281177 3.3640811327537645 3.3857701616621645 3.4431546371713444 3.5874478204271947 3.7800752280902699 3.8448502001433158 3.9687259378315729 4.0228569652437915 4.0406130337524520 4.6309880513547466 4.6579103766183936 4.6784303169090089 4.9505657905668956 5.0674543130306358 5.5039373606302169 5.5237393689339447 5.5243756934536279 5.8383569456961704 5.9099033727290822 6.1509898190128309 6.7352713646211608 6.7657084282594946 6.7974244479410650 6.8048913559491577 6.8251447823204101 7.0020053726789770 7.2653736539982878 7.2934456568550594 7.2942673566175946 7.5004025621479622 8.1240932844440223 9.0566254672958539 9.2089470041441448 9.8276455489304020 9.9499707675958700 14.637549314350551 8.9477971444109142E-002 9.8142873140948259E-002 0.14219588240861861 0.20604632802441150 0.38965572535707188 0.40811261944234134 0.44396067374621145 0.51301434693089010 0.60372534042477821 0.64324106871060116 0.72040225159408733 0.74477140627172500 0.84354385976949953 0.86311644924085085 0.91322469177113863 0.97329182570726491 0.98905780790001141 1.0616902729786100 1.1396222875255222 1.2830535460154981 1.4343879725886004 1.4844527686846849 1.5932622093898194 1.7105926932383781 1.8257259032654067 1.8665913232215605 2.1768689040300848 2.2130857984832901 2.3011669804526673 2.3512271804875491 2.3837712249021075 2.4353396127201239 2.4915065151167335 2.5373532177503750 2.7255883105425185 2.7571051236621003 2.9140550718357972 2.9188851227248303 2.9776113841760052 3.1101513559368397 3.1680129086403785 3.1800660449568356 3.3100831020856076 3.3575459991561734 3.3804844247699695 3.4751803847932501 3.5181211720077448 3.7949256572286805 3.8462422297163590 3.8927356826421358 4.0606496318519127 4.0767770491331934 4.6263788048397512 4.6591548044062732 4.6695388039769563 4.9220976177546376 5.3164111854339913 5.5054446499203396 5.5241493479507966 5.5252987602537065 5.6677795172933756 5.8885752780100766 5.9540778685699909 6.7003700887321793 6.7392677612703293 6.7593242252369148 6.7730542114102281 6.9364637800964122 6.9383680495310607 7.2643185535400017 7.2836201561537850 7.2845205617444391 7.4894168456997345 8.3229045681285818 9.0836292232587308 9.1195751833362682 9.6191375985257093 10.260055021089782 14.796346639341335 8.9477971513095236E-002 0.20604632804086506 0.40811261944823840 0.44396067375139175 0.60372534043426984 0.81637513965433972 0.84354385978668311 0.86311644926218778 0.97329182569620365 0.98905780790178710 1.1396222875343303 1.4343879726000743 1.7105926932401792 1.7714983961457074 1.8257259032544375 1.8665913232195754 2.2130857985000500 2.3011669804702115 2.3837712249219671 2.4915065151331479 2.7255883105566916 2.8556666623389799 2.9188851227646886 3.0926149585318954 3.1101513559403089 3.1680129086186652 3.2524038724059205 3.3100831020857915 3.3575459991196333 3.3804844247700019 3.5181211720219543 3.8462422297293499 4.0606496318778733 4.6263788048595078 4.6695388040074004 5.5038114579147122 5.5241493479939852 5.6677795173075749 5.8885752780070071 5.8887658837312840 5.9540778685403417 6.7003700887519386 6.7392677612695921 6.7507412193036362 6.7593242251948968 6.9364637801229199 7.2643185535504076 7.2845205617816244 8.9655066184330501 9.1195751833218068 9.6191375985158594 + @CHECKOUT-I, Total execution time (CPU/WALL): 1908.99/ 354.09 seconds. +--executable xvtran finished with status 0 in 354.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330717543 + PPPH 198379063 + PPHH 29835463 + PHPH 15310888 + PHHH 4633377 + HHHH 184903 + + TOTAL 579061237 + @CHECKOUT-I, Total execution time (CPU/WALL): 75.89/ 71.68 seconds. +--executable xintprc finished with status 0 in 72.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.95/ 14.01 seconds. +--executable xfillfc finished with status 0 in 14.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00156 2.00132 2.00132 2.00032 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98045 1.98023 1.98022 1.98022 1.98013 + 1.96106 1.96049 1.96048 1.96048 1.96002 1.95352 1.93751 1.93751 + 1.93717 1.93660 1.93660 1.93601 1.93601 1.93466 1.93038 1.93038 + 1.93008 1.93008 1.92702 1.91532 1.89776 1.89776 1.87704 1.87704 + 0.11855 0.11855 0.10666 0.10666 0.07861 0.07675 0.07476 0.07438 + 0.07438 0.06362 0.06362 0.02801 0.02662 0.02662 0.02623 0.02429 + 0.02262 0.02262 0.01984 0.01804 0.01804 0.01560 0.01284 0.01284 + 0.01238 0.01235 0.01208 0.01161 0.01161 0.01038 0.00939 0.00939 + 0.00929 0.00914 0.00914 0.00891 0.00888 0.00888 0.00881 0.00881 + 0.00826 0.00826 0.00812 0.00810 0.00810 0.00800 0.00799 0.00757 + 0.00713 0.00713 0.00708 0.00699 0.00699 0.00689 0.00689 0.00668 + 0.00668 0.00626 0.00626 0.00566 0.00562 0.00562 0.00552 0.00541 + 0.00541 0.00458 0.00447 0.00447 0.00431 0.00405 0.00405 0.00345 + 0.00345 0.00328 0.00316 0.00316 0.00316 0.00300 0.00276 0.00276 + 0.00260 0.00260 0.00248 0.00244 0.00242 0.00242 0.00225 0.00223 + 0.00223 0.00223 0.00223 0.00182 0.00172 0.00172 0.00171 0.00166 + 0.00166 0.00151 0.00151 0.00147 0.00145 0.00145 0.00141 0.00140 + 0.00140 0.00140 0.00119 0.00117 0.00114 0.00111 0.00111 0.00105 + 0.00105 0.00095 0.00095 0.00090 0.00090 0.00090 0.00087 0.00087 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00071 0.00070 0.00069 + 0.00069 0.00069 0.00066 0.00065 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00050 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00048 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00042 0.00042 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00036 0.00036 0.00036 0.00036 0.00036 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00027 0.00027 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2634.96/ 421.77 seconds. +--executable xdens finished with status 0 in 422.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 161.51/ 133.02 seconds. +--executable xanti finished with status 0 in 133.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2473.70/ 81.10 seconds. +--executable xbcktrn finished with status 0 in 81.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000004 + C #2 y -2.6572529991 + C #2 z 0.0000000000 + C #3 x -2.2755162290 + C #3 z -1.3137699071 + C #4 z 1.3137699074 + O #5 y 3.2706731391 + O #5 z -0.0000000000 + O #6 x 2.7676102550 + O #6 z 1.5978805258 + O #7 z -1.5978805257 + + + FE#1 0.0000000000 0.0000000000 -0.0000000004 + C #2 1 0.0000000000 -1.3286264995 0.0000000000 + C #2 2 0.0000000000 1.3286264995 0.0000000000 + C #3 1 -1.1377581145 0.0000000000 -0.6568849535 + C #3 2 1.1377581145 0.0000000000 -0.6568849535 + C #4 0.0000000000 0.0000000000 1.3137699074 + O #5 1 0.0000000000 1.6353365695 -0.0000000000 + O #5 2 0.0000000000 -1.6353365695 -0.0000000000 + O #6 1 1.3838051275 0.0000000000 0.7989402629 + O #6 2 -1.3838051275 0.0000000000 0.7989402629 + O #7 0.0000000000 0.0000000000 -1.5978805257 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000216 + C #2 y -16.6964072041 + C #2 z 0.0000000012 + C #3 x -17.3413767050 + C #3 z -10.0120485293 + C #4 z 10.0120485079 + O #5 y -117.7826421357 + O #5 z 0.0000000003 + O #6 x -99.7881077067 + O #6 z -57.6126908465 + O #7 z 57.6126908449 + + + FE#1 0.0000000000 0.0000000000 0.0000000216 + C #2 1 0.0000000000 -8.3482036021 0.0000000006 + C #2 2 0.0000000000 8.3482036021 0.0000000006 + C #3 1 -8.6706883525 0.0000000000 -5.0060242646 + C #3 2 8.6706883525 0.0000000000 -5.0060242646 + C #4 0.0000000000 0.0000000000 10.0120485079 + O #5 1 0.0000000000 -58.8913210679 0.0000000001 + O #5 2 0.0000000000 58.8913210679 0.0000000001 + O #6 1 -49.8940538533 0.0000000000 -28.8063454233 + O #6 2 49.8940538533 0.0000000000 -28.8063454233 + O #7 0.0000000000 0.0000000000 57.6126908449 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000001 + C #2 y -0.9686411257 + C #2 z -0.0000000001 + C #3 x -0.7955575274 + C #3 z -0.4593153524 + C #4 z 0.4593153526 + O #5 y 1.4792177020 + O #5 z -0.0000000000 + O #6 x 1.2307032255 + O #6 z 0.7105468385 + O #7 z -0.7105468384 + + + FE#1 0.0000000000 0.0000000000 -0.0000000001 + C #2 1 0.0000000000 -0.4843205629 -0.0000000000 + C #2 2 0.0000000000 0.4843205629 -0.0000000000 + C #3 1 -0.3977787637 0.0000000000 -0.2296576762 + C #3 2 0.3977787637 0.0000000000 -0.2296576762 + C #4 0.0000000000 0.0000000000 0.4593153526 + O #5 1 0.0000000000 0.7396088510 -0.0000000000 + O #5 2 0.0000000000 -0.7396088510 -0.0000000000 + O #6 1 0.6153516128 0.0000000000 0.3552734193 + O #6 2 -0.6153516128 0.0000000000 0.3552734193 + O #7 0.0000000000 0.0000000000 -0.7105468384 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.03 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000210 + C #2 y 1.9410545051 + C #2 z -0.0000000011 + C #3 x 4.4859384794 + C #3 z 2.5899578087 + C #4 z -2.5899577878 + O #5 y 67.6933358822 + O #5 z -0.0000000003 + O #6 x 56.9277136842 + O #6 z 32.8672308200 + O #7 z -32.8672308185 + + + FE#1 0.0000000000 0.0000000000 -0.0000000210 + C #2 1 0.0000000000 0.9705272526 -0.0000000006 + C #2 2 0.0000000000 -0.9705272526 -0.0000000006 + C #3 1 2.2429692397 0.0000000000 1.2949789044 + C #3 2 -2.2429692397 0.0000000000 1.2949789044 + C #4 0.0000000000 0.0000000000 -2.5899577878 + O #5 1 0.0000000000 33.8466679411 -0.0000000001 + O #5 2 0.0000000000 -33.8466679411 -0.0000000001 + O #6 1 28.4638568421 0.0000000000 16.4336154100 + O #6 2 -28.4638568421 0.0000000000 16.4336154100 + O #7 0.0000000000 0.0000000000 -32.8672308185 + + + Evaluation of 2e integral derivatives required 8719.20 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0238978094 + C #2 z -0.0000000000 + C #3 x 0.0223408082 + C #3 z 0.0128984716 + C #4 z -0.0128984716 + O #5 y -0.0374682877 + O #5 z 0.0000000000 + O #6 x -0.0319430592 + O #6 z -0.0184423338 + O #7 z 0.0184423338 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0119489047 -0.0000000000 + C #2 2 0.0000000000 -0.0119489047 -0.0000000000 + C #3 1 0.0111704041 0.0000000000 0.0064492358 + C #3 2 -0.0111704041 0.0000000000 0.0064492358 + C #4 0.0000000000 0.0000000000 -0.0128984716 + O #5 1 0.0000000000 -0.0187341438 0.0000000000 + O #5 2 0.0000000000 0.0187341438 0.0000000000 + O #6 1 -0.0159715296 0.0000000000 -0.0092211669 + O #6 2 0.0159715296 0.0000000000 -0.0092211669 + O #7 0.0000000000 0.0000000000 0.0184423338 + + + Molecular gradient norm 0.671E-01 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8721.20/ 601.04 seconds. +--executable xvdint finished with status 0 in 601.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000001553 + 0.000000000000000 0.011948904696198 -0.000000000000273 + 0.000000000000000 -0.011948904696198 -0.000000000000273 + 0.011170404081842 0.000000000000000 0.006449235811622 + -0.011170404081842 0.000000000000000 0.006449235811622 + 0.000000000000000 0.000000000000000 -0.012898471626614 + 0.000000000000000 -0.018734143827338 0.000000000000878 + 0.000000000000000 0.018734143827338 0.000000000000878 + -0.015971529596938 0.000000000000000 -0.009221166913792 + 0.015971529596938 0.000000000000000 -0.009221166913792 + 0.000000000000000 0.000000000000000 0.018442333830987 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457379119003190 -0.011948904696198 + [rFeCE] 3.459008218056020 -0.012898471616353 + [a90 ] 1.570796326794897 0.000000000000609 + [rFeCE] 3.459008218056019 -0.012898471616353 + [a120 ] 2.094395102393195 0.000000000008129 + [dn90 ] -1.570796326794897 0.000000000000987 + [rFeCE] 3.459008218056019 -0.012898471616353 + [a120 ] 2.094395102393195 0.000000000008129 + [d90 ] 1.570796326794897 -0.000000000002214 + [rFeCA] 3.457379119003190 -0.011948904696198 + [a90 ] 1.570796326794897 0.000000000000609 + [dn90 ] -1.570796326794897 0.000000000000987 + [rFeOA] 5.638566150538215 0.018734143827338 + [a90 ] 1.570796326794897 0.000000000000609 + [d90 ] 1.570796326794897 -0.000000000002214 + [rFeOA] 5.638566150538215 0.018734143827338 + [a90 ] 1.570796326794897 0.000000000000609 + [dn90 ] -1.570796326794897 0.000000000000987 + [rFeOE] 5.645614650699280 0.018442333827089 + [a90 ] 1.570796326794897 0.000000000000609 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.645614650699280 0.018442333827089 + [a90 ] 1.570796326794897 0.000000000000609 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.645614650699280 0.018442333827089 + [a90 ] 1.570796326794897 0.000000000000609 + [d0 ] -0.000000000000000 0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 1.000000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 1.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 1.000000 + The eigenvalues of the Hessian matrix: + 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.01690 -0.02234 0.02649 0.03194 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.03163. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0119489047 0.0063230880 1.8295662302 1.8358893183 + rFeCE -0.0128984716 0.0068255772 1.8304283123 1.8372538895 + rFeOA 0.0187341438 -0.0099136819 2.9838006944 2.9738870124 + rFeOE 0.0184423338 -0.0097592627 2.9875306000 2.9777713373 +-------------------------------------------------------------------------- + Minimum force: 0.011948905 / RMS force: 0.015813244 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264511443 0.0264511443 0.0308180896 + Rotational constants (in MHz): + 792.9854679262 792.9854679262 923.9032126136 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.46932802 -0.00000000 + C 6 -3.00675939 0.00000000 -1.73595334 + C 6 -0.00000000 -0.00000000 3.47190669 + C 6 3.00675939 0.00000000 -1.73595334 + C 6 -0.00000000 3.46932802 0.00000000 + O 8 0.00000000 -5.61983201 -0.00000000 + O 8 -0.00000000 5.61983201 0.00000000 + O 8 -4.87327418 0.00000000 -2.81358616 + O 8 -0.00000000 -0.00000000 5.62717232 + O 8 4.87327418 -0.00000000 -2.81358616 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.83589 0.00000 + C [ 3] 1.83725 2.59730 0.00000 + C [ 4] 1.83725 2.59730 3.18222 0.00000 + C [ 5] 1.83725 2.59730 3.18222 3.18222 0.00000 + C [ 6] 1.83589 3.67178 2.59730 2.59730 2.59730 + O [ 7] 2.97389 1.13800 3.49564 3.49564 3.49564 + O [ 8] 2.97389 4.80978 3.49564 3.49564 3.49564 + O [ 9] 2.97777 3.49823 1.14052 4.20875 4.20875 + O [10] 2.97777 3.49823 4.20875 1.14052 4.20875 + O [11] 2.97777 3.49823 4.20875 4.20875 1.14052 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.80978 0.00000 + O [ 8] 1.13800 5.94777 0.00000 + O [ 9] 3.49823 4.20846 4.20846 0.00000 + O [10] 3.49823 4.20846 4.20846 5.15765 0.00000 + O [11] 3.49823 4.20846 4.20846 5.15765 5.15765 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264511443 0.0308180896 0.0264511443 + Rotational constants (in MHz): + 792.9854679262 923.9032126136 792.9854679262 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.56/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 795.8659023524 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.20/ 0.19 SECONDS. + @TWOEL-I, 50053495 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 190301593 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 98825324 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 145331553 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 484511965. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4535.74/ 206.90 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4537.08/ 207.21 seconds. +--executable xvmol finished with status 0 in 207.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.92/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.266974245744223 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.210579004085503 0.7454551578D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.182332916176620 0.3854874786D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 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0.1784169353D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.154179358416968 0.8714815103D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.154179358402871 0.6226533863D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.154179358387410 0.6485823180D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.154179358410602 0.1281523917D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.154179358420151 0.5922504762D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.154179358431520 0.8596812990D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.154179358414240 0.8155811981D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.154179358426518 0.5811844206D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.154179358412421 0.3982974128D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.154179358411511 0.6894563942D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.154179358436522 0.3497070766D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.154179358401052 0.5253417301D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.154179358419242 0.2271558053D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 25 -1826.154179358413330 0.1616671108D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 26 -1826.154179358412421 0.1453913079D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000526 + E(SCF)= -1826.154179358445617 0.9627605824D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3465678893 -7111.6016591108 A1' A1 (1) + 2 2 -31.9286109601 -868.8216742653 A1' A1 (1) + 3 225 -27.4137526769 -745.9661345249 A2'' B2 (3) + 4 135 -27.4030147779 -745.6739414386 E' B1 (2) + 5 3 -27.4030147779 -745.6739414386 E' A1 (1) + 6 226 -20.6807157557 -562.7508854145 E B2 (3) + 7 4 -20.6807155043 -562.7508785747 E A1 (1) + 8 5 -20.6572499422 -562.1123481657 A1 (1) + 9 6 -20.6572499133 -562.1123473802 A1 (1) + 10 136 -20.6572499133 -562.1123473801 B1 (2) + 11 227 -11.3978903470 -310.1523641844 E B2 (3) + 12 7 -11.3978899400 -310.1523531081 E A1 (1) + 13 8 -11.3828385411 -309.7427837234 A1 (1) + 14 9 -11.3828365421 -309.7427293272 A1 (1) + 15 137 -11.3828365421 -309.7427293271 B1 (2) + 16 10 -4.1227134540 -112.1847364457 A1' A1 (1) + 17 228 -2.7110834192 -73.7723303493 A2'' B2 (3) + 18 11 -2.6995684352 -73.4589917040 E' A1 (1) + 19 138 -2.6995684352 -73.4589917040 E' B1 (2) + 20 12 -1.5332936967 -41.7230426448 A1' A1 (1) + 21 229 -1.5331596471 -41.7193949710 A2'' B2 (3) + 22 13 -1.5111378491 -41.1201513821 A1' A1 (1) + 23 14 -1.5109399284 -41.1147656851 E' A1 (1) + 24 139 -1.5109399284 -41.1147656851 E' B1 (2) + 25 15 -0.8589790122 -23.3740072333 A1' A1 (1) + 26 230 -0.8257130303 -22.4687938454 A2'' B2 (3) + 27 16 -0.8066946120 -21.9512763733 A1' A1 (1) + 28 17 -0.8063159674 -21.9409729305 E' A1 (1) + 29 140 -0.8063159674 -21.9409729304 E' B1 (2) + 30 18 -0.7297178854 -19.8566331546 A1' A1 (1) + 31 231 -0.6741131342 -18.3435509509 E'' B2 (3) + 32 315 -0.6741131342 -18.3435509509 E'' A2 (4) + 33 19 -0.6697648184 -18.2252272617 E' A1 (1) + 34 141 -0.6697648184 -18.2252272617 E' B1 (2) + 35 232 -0.6685581070 -18.1923909735 A2'' B2 (3) + 36 142 -0.6495127027 -17.6741391762 E' B1 (2) + 37 20 -0.6495127027 -17.6741391761 E' A1 (1) + 38 143 -0.6401606699 -17.4196574269 A2' B1 (2) + 39 233 -0.6338234458 -17.2472127919 E'' B2 (3) + 40 316 -0.6338234458 -17.2472127919 E'' A2 (4) + 41 21 -0.6235963957 -16.9689206108 E' A1 (1) + 42 144 -0.6235963957 -16.9689206108 E' B1 (2) + 43 234 -0.6051986570 -16.4682926881 A2'' B2 (3) + 44 22 -0.6007045067 -16.3460006408 A1' A1 (1) + 45 317 -0.4749662577 -12.9244889406 E'' A2 (4) + 46 235 -0.4749662577 -12.9244889406 E'' B2 (3) + 47 145 -0.3410286692 -9.2798618667 E' B1 (2) + 48 23 -0.3410286691 -9.2798618664 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0708494019 1.9279102397 A1' A1 (1) + 50 236 0.0975240944 2.6537655229 E'' B2 (3) + 51 318 0.0975240944 2.6537655229 E'' A2 (4) + 52 237 0.0998972930 2.7183435400 A2'' B2 (3) + 53 146 0.1030019159 2.8028246255 E' B1 (2) + 54 25 0.1030019159 2.8028246256 E' A1 (1) + 55 147 0.1362239576 3.7068423375 E' B1 (2) + 56 26 0.1362239576 3.7068423376 E' A1 (1) + 57 148 0.1437132069 3.9106351735 A2' B1 (2) + 58 238 0.1498853328 4.0785872575 A2'' B2 (3) + 59 149 0.1516688725 4.1271198392 E' B1 (2) + 60 27 0.1516688725 4.1271198402 E' A1 (1) + 61 239 0.2153400480 5.8597006069 E'' B2 (3) + 62 319 0.2153400480 5.8597006069 E'' A2 (4) + 63 28 0.2574657487 7.0059992001 A1' A1 (1) + 64 29 0.3301410330 8.9835942254 A1' A1 (1) + 65 150 0.3309136382 9.0046178826 E' B1 (2) + 66 30 0.3309136385 9.0046178906 E' A1 (1) + 67 31 0.3516468381 9.5687969330 A1' A1 (1) + 68 240 0.3913024643 10.6478813802 A2'' B2 (3) + 69 320 0.4098973710 11.1538745163 E'' A2 (4) + 70 241 0.4098973710 11.1538745163 E'' B2 (3) + 71 32 0.4159104041 11.3174974671 A1' A1 (1) + 72 321 0.4460279259 12.1370368976 E'' A2 (4) + 73 242 0.4460279259 12.1370368976 E'' B2 (3) + 74 151 0.4635183497 12.6129755267 E' B1 (2) + 75 33 0.4635183504 12.6129755447 E' A1 (1) + 76 152 0.4862988749 13.2328651309 E' B1 (2) + 77 34 0.4862988749 13.2328651315 E' A1 (1) + 78 243 0.5126276348 13.9493071120 A2'' B2 (3) + 79 153 0.5257035764 14.3051215731 A2' B1 (2) + 80 35 0.5564243882 15.1410773595 E' A1 (1) + 81 154 0.5564243882 15.1410773595 E' B1 (2) + 82 36 0.5893046925 16.0357959272 A1' A1 (1) + 83 244 0.6027801633 16.4024821307 E'' B2 (3) + 84 322 0.6027801633 16.4024821307 E'' A2 (4) + 85 37 0.6393333343 17.3971444794 A1' A1 (1) + 86 245 0.6490691701 17.6620700419 A2'' B2 (3) + 87 155 0.6673615939 18.1598321977 E' B1 (2) + 88 38 0.6673615950 18.1598322284 E' A1 (1) + 89 156 0.6938661666 18.8810582887 E' B1 (2) + 90 39 0.6938661667 18.8810582904 E' A1 (1) + 91 40 0.7143137642 19.4374657054 A1' A1 (1) + 92 246 0.7216149397 19.6361407926 A2'' B2 (3) + 93 247 0.7580217809 20.6268213049 A2'' B2 (3) + 94 41 0.7597865719 20.6748437096 A1' A1 (1) + 95 157 0.7610429066 20.7090303148 E' B1 (2) + 96 42 0.7610429066 20.7090303151 E' A1 (1) + 97 323 0.8184623587 22.2714930420 A1'' A2 (4) + 98 158 0.8388427886 22.8260727326 E' B1 (2) + 99 43 0.8388427886 22.8260727329 E' A1 (1) + 100 324 0.8446515671 22.9841376305 E'' A2 (4) + 101 248 0.8446515671 22.9841376305 E'' B2 (3) + 102 249 0.8651137072 23.5409407722 E'' B2 (3) + 103 325 0.8651137072 23.5409407722 E'' A2 (4) + 104 159 0.8911997417 24.2507778579 E' B1 (2) + 105 44 0.8911997418 24.2507778593 E' A1 (1) + 106 45 0.8955610073 24.3694539267 A1' A1 (1) + 107 160 0.9004100551 24.5014032252 A2' B1 (2) + 108 250 0.9175034959 24.9665393972 A2'' B2 (3) + 109 161 0.9432662006 25.6675782331 E' B1 (2) + 110 46 0.9432662007 25.6675782343 E' A1 (1) + 111 326 0.9756922367 26.5499355339 E'' A2 (4) + 112 251 0.9756922367 26.5499355340 E'' B2 (3) + 113 327 0.9911434903 26.9703855200 E'' A2 (4) + 114 252 0.9911434903 26.9703855200 E'' B2 (3) + 115 253 1.0618024881 28.8931145998 A2'' B2 (3) + 116 47 1.0824214141 29.4541840987 A1' A1 (1) + 117 162 1.0852351985 29.5307510651 E' B1 (2) + 118 48 1.0852351993 29.5307510871 E' A1 (1) + 119 163 1.1177082317 30.4143872219 E' B1 (2) + 120 49 1.1177082334 30.4143872695 E' A1 (1) + 121 328 1.1456918420 31.1758599699 E'' A2 (4) + 122 254 1.1456918420 31.1758599700 E'' B2 (3) + 123 164 1.1649229901 31.6991661154 A2' B1 (2) + 124 50 1.1975513618 32.5870292482 A1' A1 (1) + 125 165 1.2548737518 34.1468507800 E' B1 (2) + 126 51 1.2548737545 34.1468508536 E' A1 (1) + 127 52 1.2930634010 35.1860439643 A1' A1 (1) + 128 255 1.2964188276 35.2773497658 A2'' B2 (3) + 129 166 1.3292377767 36.1703987726 E' B1 (2) + 130 53 1.3292377780 36.1703988066 E' A1 (1) + 131 54 1.3715508726 37.3217966472 A1' A1 (1) + 132 256 1.4413231772 39.2203975788 E'' B2 (3) + 133 329 1.4413231772 39.2203975789 E'' A2 (4) + 134 167 1.4871551633 40.4675493241 E' B1 (2) + 135 55 1.4871551639 40.4675493399 E' A1 (1) + 136 257 1.4886002533 40.5068722227 A2'' B2 (3) + 137 56 1.4932847891 40.6343449204 A1' A1 (1) + 138 168 1.5560956784 42.3435161129 E' B1 (2) + 139 57 1.5560956785 42.3435161135 E' A1 (1) + 140 258 1.5992313082 43.5172962722 A2'' B2 (3) + 141 330 1.7191027862 46.7791650200 E'' A2 (4) + 142 259 1.7191027862 46.7791650200 E'' B2 (3) + 143 169 1.7598105803 47.8868804121 E' B1 (2) + 144 58 1.7598105804 47.8868804137 E' A1 (1) + 145 59 1.7601267944 47.8954850359 A1' A1 (1) + 146 331 1.7758223249 48.3225821327 A1'' A2 (4) + 147 332 1.8318958805 49.8484211533 E'' A2 (4) + 148 260 1.8318958805 49.8484211533 E'' B2 (3) + 149 261 1.8754291190 51.0330207960 E'' B2 (3) + 150 333 1.8754291190 51.0330207960 E'' A2 (4) + 151 170 1.8884016397 51.3860210307 E' B1 (2) + 152 60 1.8884016398 51.3860210324 E' A1 (1) + 153 61 1.9358744655 52.6778222952 A1' A1 (1) + 154 171 1.9424861809 52.8577362173 E' B1 (2) + 155 62 1.9424861810 52.8577362214 E' A1 (1) + 156 63 2.0233395979 55.0578695471 A1' A1 (1) + 157 262 2.1851643502 59.4613449243 A2'' B2 (3) + 158 172 2.1860209121 59.4846531609 A2' B1 (2) + 159 173 2.1867592282 59.5047437607 E' B1 (2) + 160 64 2.1867592283 59.5047437654 E' A1 (1) + 161 263 2.2260020376 60.5725948943 E'' B2 (3) + 162 334 2.2260020376 60.5725948944 E'' A2 (4) + 163 65 2.2806624745 62.0599810006 A1' A1 (1) + 164 264 2.2946609163 62.4408979672 E'' B2 (3) + 165 335 2.2946609163 62.4408979673 E'' A2 (4) + 166 174 2.2958183505 62.4723933516 E' B1 (2) + 167 66 2.2958183505 62.4723933531 E' A1 (1) + 168 265 2.3502778220 63.9543109101 A2'' B2 (3) + 169 175 2.3853002956 64.9073208682 A2' B1 (2) + 170 266 2.3890089534 65.0082385759 E'' B2 (3) + 171 336 2.3890089534 65.0082385760 E'' A2 (4) + 172 67 2.4046714700 65.4344373213 A1' A1 (1) + 173 176 2.4055190189 65.4575002997 E' B1 (2) + 174 68 2.4055190191 65.4575003043 E' A1 (1) + 175 267 2.4412172990 66.4288998865 A2'' B2 (3) + 176 268 2.4904234968 67.7678685986 E'' B2 (3) + 177 337 2.4904234968 67.7678685987 E'' A2 (4) + 178 177 2.5235378946 68.6689571731 E' B1 (2) + 179 69 2.5235378946 68.6689571742 E' A1 (1) + 180 70 2.5311988027 68.8774210807 A1' A1 (1) + 181 178 2.5456701054 69.2712052474 E' B1 (2) + 182 71 2.5456701054 69.2712052479 E' A1 (1) + 183 269 2.5467963808 69.3018527588 A2'' B2 (3) + 184 179 2.5907255775 70.4972269734 E' B1 (2) + 185 72 2.5907255777 70.4972269785 E' A1 (1) + 186 73 2.6569892159 72.3003522440 A1' A1 (1) + 187 270 2.7301148901 74.2902030019 E'' B2 (3) + 188 338 2.7301148901 74.2902030019 E'' A2 (4) + 189 180 2.7529920631 74.9127225262 A2' B1 (2) + 190 271 2.7796362026 75.6377464206 A2'' B2 (3) + 191 181 2.8116517000 76.5089323962 E' B1 (2) + 192 74 2.8116517005 76.5089324096 E' A1 (1) + 193 75 2.8127263529 76.5381751891 A1' A1 (1) + 194 339 2.8610363222 77.8527562858 A1'' A2 (4) + 195 182 2.8618472995 77.8748240998 A2' B1 (2) + 196 183 2.9115201880 79.2264921133 E' B1 (2) + 197 76 2.9115201883 79.2264921198 E' A1 (1) + 198 272 2.9142548749 79.3009067256 A2'' B2 (3) + 199 77 2.9209706510 79.4836522836 A1' A1 (1) + 200 273 2.9229201342 79.5367004188 E'' B2 (3) + 201 340 2.9229201342 79.5367004189 E'' A2 (4) + 202 184 2.9338540928 79.8342285600 A2' B1 (2) + 203 185 2.9794495046 81.0749427905 E' B1 (2) + 204 78 2.9794495047 81.0749427926 E' A1 (1) + 205 274 2.9817331317 81.1370834435 A2'' B2 (3) + 206 186 3.0830951980 83.8952854907 E' B1 (2) + 207 79 3.0830951981 83.8952854930 E' A1 (1) + 208 341 3.1057139545 84.5107731470 A1'' A2 (4) + 209 275 3.1200438297 84.9007088737 E'' B2 (3) + 210 342 3.1200438297 84.9007088737 E'' A2 (4) + 211 187 3.1717098975 86.3066140551 E' B1 (2) + 212 80 3.1717098975 86.3066140554 E' A1 (1) + 213 343 3.1748890077 86.3931220403 E'' A2 (4) + 214 276 3.1748890077 86.3931220403 E'' B2 (3) + 215 277 3.1814232754 86.5709285053 A2'' B2 (3) + 216 81 3.2145581601 87.4725745568 A1' A1 (1) + 217 344 3.2546916625 88.5646626768 A1'' A2 (4) + 218 278 3.3127818001 90.1453756837 E'' B2 (3) + 219 345 3.3127818001 90.1453756837 E'' A2 (4) + 220 82 3.3404590690 90.8985124588 A1' A1 (1) + 221 188 3.3437028409 90.9867799790 E' B1 (2) + 222 83 3.3437028409 90.9867799804 E' A1 (1) + 223 346 3.3575867994 91.3645816966 E'' A2 (4) + 224 279 3.3575867994 91.3645816967 E'' B2 (3) + 225 189 3.3685567265 91.6630885906 E' B1 (2) + 226 84 3.3685567266 91.6630885910 E' A1 (1) + 227 347 3.3851769668 92.1153483209 E'' A2 (4) + 228 280 3.3851769668 92.1153483209 E'' B2 (3) + 229 190 3.3886606516 92.2101442036 E' B1 (2) + 230 85 3.3886606524 92.2101442248 E' A1 (1) + 231 191 3.4509841551 93.9060529514 A2' B1 (2) + 232 86 3.4517121355 93.9258623055 A1' A1 (1) + 233 281 3.4722843955 94.4856619611 A2'' B2 (3) + 234 87 3.5050716049 95.3778472855 A1' A1 (1) + 235 282 3.5206311672 95.8012445003 E'' B2 (3) + 236 348 3.5206311672 95.8012445003 E'' A2 (4) + 237 192 3.5859490126 97.5786334341 E' B1 (2) + 238 88 3.5859490126 97.5786334344 E' A1 (1) + 239 193 3.7999557876 103.4020538382 E' B1 (2) + 240 89 3.7999557893 103.4020538848 E' A1 (1) + 241 283 3.8154985456 103.8249937873 A2'' B2 (3) + 242 90 3.8398001295 104.4862735038 A1' A1 (1) + 243 194 3.8549215771 104.8977490125 E' B1 (2) + 244 91 3.8549215778 104.8977490301 E' A1 (1) + 245 284 3.8616892313 105.0819062445 E'' B2 (3) + 246 349 3.8616892313 105.0819062445 E'' A2 (4) + 247 285 3.9053850010 106.2709285857 A2'' B2 (3) + 248 195 3.9849269066 108.4353738760 E' B1 (2) + 249 92 3.9849269066 108.4353738761 E' A1 (1) + 250 196 4.0324180436 109.7276734146 A2' B1 (2) + 251 197 4.0527816736 110.2817959574 E' B1 (2) + 252 93 4.0527816736 110.2817959577 E' A1 (1) + 253 286 4.0718335543 110.8002239872 E'' B2 (3) + 254 350 4.0718335543 110.8002239872 E'' A2 (4) + 255 287 4.0894323596 111.2791118258 A2'' B2 (3) + 256 94 4.1085256687 111.7986671799 A1' A1 (1) + 257 95 4.2474062464 115.5777998271 A1' A1 (1) + 258 288 4.6449622622 126.3958489962 E'' B2 (3) + 259 351 4.6449622622 126.3958489963 E'' A2 (4) + 260 198 4.6502194449 126.5389042087 E' B1 (2) + 261 96 4.6502194449 126.5389042087 E' A1 (1) + 262 199 4.6762691409 127.2477524738 E' B1 (2) + 263 97 4.6762691409 127.2477524755 E' A1 (1) + 264 289 4.6764598207 127.2529411347 A2'' B2 (3) + 265 290 4.6888195553 127.5892666126 E'' B2 (3) + 266 352 4.6888195553 127.5892666128 E'' A2 (4) + 267 200 4.6964522954 127.7969640286 A2' B1 (2) + 268 98 4.7319459553 128.7627956168 A1' A1 (1) + 269 99 4.8986466985 133.2989534547 A1' A1 (1) + 270 291 4.9083516059 133.5630374100 A2'' B2 (3) + 271 201 4.9691701487 135.2179940961 E' B1 (2) + 272 100 4.9691701495 135.2179941172 E' A1 (1) + 273 202 5.0726161037 138.0329016375 E' B1 (2) + 274 101 5.0726161037 138.0329016395 E' A1 (1) + 275 102 5.1307911509 139.6159251513 A1' A1 (1) + 276 103 5.3341884959 145.1506482909 A1' A1 (1) + 277 292 5.3540816635 145.6919689007 A2'' B2 (3) + 278 353 5.5052902927 149.8065648831 A1'' A2 (4) + 279 203 5.5054444012 149.8107583887 A2' B1 (2) + 280 104 5.5066268785 149.8429352310 A1' A1 (1) + 281 293 5.5070988421 149.8557780152 A2'' B2 (3) + 282 204 5.5251014046 150.3456526447 A2' B1 (2) + 283 294 5.5255962039 150.3591168185 E'' B2 (3) + 284 354 5.5255962039 150.3591168185 E'' A2 (4) + 285 205 5.5257895930 150.3643792038 E' B1 (2) + 286 105 5.5257895930 150.3643792038 E' A1 (1) + 287 295 5.5268392943 150.3929430274 A2'' B2 (3) + 288 296 5.6740534039 154.3988426050 E'' B2 (3) + 289 355 5.6740534039 154.3988426050 E'' A2 (4) + 290 206 5.8561482187 159.3538944271 E' B1 (2) + 291 106 5.8561482187 159.3538944273 E' A1 (1) + 292 356 5.9117817294 160.8677592163 A1'' A2 (4) + 293 357 5.9119980043 160.8736443547 E'' A2 (4) + 294 297 5.9119980043 160.8736443547 E'' B2 (3) + 295 107 5.9244260680 161.2118291623 A1' A1 (1) + 296 108 5.9339008184 161.4696502267 E' A1 (1) + 297 207 5.9339008184 161.4696502268 E' B1 (2) + 298 358 5.9767596445 162.6358981756 E'' A2 (4) + 299 298 5.9767596445 162.6358981757 E'' B2 (3) + 300 208 6.1653109019 167.7666387315 E' B1 (2) + 301 109 6.1653109019 167.7666387321 E' A1 (1) + 302 110 6.4077570881 174.3639348592 A1' A1 (1) + 303 209 6.7401658013 183.4092357988 E' B1 (2) + 304 111 6.7401658013 183.4092357988 E' A1 (1) + 305 359 6.7431404490 183.4901800780 E'' A2 (4) + 306 299 6.7431404490 183.4901800780 E'' B2 (3) + 307 300 6.7492111624 183.6553725887 E'' B2 (3) + 308 360 6.7492111624 183.6553725888 E'' A2 (4) + 309 361 6.7539561471 183.7844901848 A1'' A2 (4) + 310 362 6.7634031677 184.0415566864 E'' A2 (4) + 311 301 6.7634031678 184.0415566865 E'' B2 (3) + 312 210 6.7701330250 184.2246854124 E' B1 (2) + 313 112 6.7701330250 184.2246854124 E' A1 (1) + 314 113 6.7818336431 184.5430754181 A1' A1 (1) + 315 302 6.8254735478 185.7305775953 A2'' B2 (3) + 316 211 6.8449789440 186.2613464103 A2' B1 (2) + 317 212 6.8538299003 186.5021931750 E' B1 (2) + 318 114 6.8538299003 186.5021931755 E' A1 (1) + 319 213 6.8813311595 187.2505404823 E' B1 (2) + 320 115 6.8813311595 187.2505404824 E' A1 (1) + 321 116 6.9866550744 190.1165499133 A1' A1 (1) + 322 303 6.9870656084 190.1277211116 E'' B2 (3) + 323 363 6.9870656084 190.1277211116 E'' A2 (4) + 324 304 7.0019754997 190.5334398807 A2'' B2 (3) + 325 214 7.0392948391 191.5489507314 E' B1 (2) + 326 117 7.0392948391 191.5489507331 E' A1 (1) + 327 118 7.1121522437 193.5315015026 A1' A1 (1) + 328 305 7.2640236071 197.6641314001 E'' B2 (3) + 329 364 7.2640236071 197.6641314002 E'' A2 (4) + 330 215 7.2667669054 197.7387803416 E' B1 (2) + 331 119 7.2667669054 197.7387803418 E' A1 (1) + 332 306 7.2831913648 198.1857126031 A2'' B2 (3) + 333 307 7.2865036991 198.2758458015 E'' B2 (3) + 334 365 7.2865036991 198.2758458016 E'' A2 (4) + 335 216 7.2942196246 198.4858068083 E' B1 (2) + 336 120 7.2942196246 198.4858068087 E' A1 (1) + 337 217 7.2960974178 198.5369041607 A2' B1 (2) + 338 121 7.4588069801 202.9644564409 A1' A1 (1) + 339 308 7.4950746811 203.9513507588 A2'' B2 (3) + 340 218 7.5106066125 204.3739960996 E' B1 (2) + 341 122 7.5106066125 204.3739961001 E' A1 (1) + 342 123 7.5363479565 205.0744536790 A1' A1 (1) + 343 124 8.0194422669 218.2201181781 A1' A1 (1) + 344 125 8.1319374675 221.2812682143 E' A1 (1) + 345 219 8.1319374676 221.2812682147 E' B1 (2) + 346 126 8.2153911060 223.5521571655 A1' A1 (1) + 347 309 8.3208805977 226.4226721688 A2'' B2 (3) + 348 366 8.9738321799 244.1903880144 A1'' A2 (4) + 349 220 9.0629874801 246.6164270701 E' B1 (2) + 350 127 9.0629874801 246.6164270701 E' A1 (1) + 351 310 9.0900443650 247.3526823379 A2'' B2 (3) + 352 311 9.1254947799 248.3173371701 E'' B2 (3) + 353 367 9.1254947799 248.3173371701 E'' A2 (4) + 354 221 9.2125141022 250.6852533126 E' B1 (2) + 355 128 9.2125141023 250.6852533143 E' A1 (1) + 356 129 9.4320072146 256.6579645485 A1' A1 (1) + 357 368 9.6250341560 261.9104946577 E'' A2 (4) + 358 312 9.6250341560 261.9104946578 E'' B2 (3) + 359 222 9.8323462697 267.5517440661 A2' B1 (2) + 360 223 9.9511921086 270.7857037555 E' B1 (2) + 361 130 9.9511921087 270.7857037570 E' A1 (1) + 362 131 10.1769694020 276.9294162470 A1' A1 (1) + 363 313 10.2605698815 279.2043009485 A2'' B2 (3) + 364 132 14.7898102722 402.4511977306 A1' A1 (1) + 365 133 14.9732001076 407.4414888539 A1' A1 (1) + 366 224 15.0143035139 408.5599694016 E' B1 (2) + 367 134 15.0143035140 408.5599694038 E' A1 (1) + 368 314 15.1909158032 413.3658341191 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 149.87/ 78.99 seconds. +--executable xvscf finished with status 0 in 79.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50053495 AO integrals were read. + 44182969 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 98825324 AO integrals were read. + 93485031 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 190301593 AO integrals were read. + 182881186 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145331553 AO integrals were read. + 147361887 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5332937 1 176 2.8116517 2 + 2 -1.5111378 1 177 2.8618473 2 + 3 -1.5109399 1 178 2.9115202 2 + 4 -0.8589790 1 179 2.9338541 2 + 5 -0.8066946 1 180 2.9794495 2 + 6 -0.8063160 1 181 3.0830952 2 + 7 -0.7297179 1 182 3.1717099 2 + 8 -0.6697648 1 183 3.3437028 2 + 9 -0.6495127 1 184 3.3685567 2 + 10 -0.6235964 1 185 3.3886607 2 + 11 -0.6007045 1 186 3.4509842 2 + 12 -0.3410287 1 187 3.5859490 2 + 13 -1.5109399 2 188 3.7999558 2 + 14 -0.8063160 2 189 3.8549216 2 + 15 -0.6697648 2 190 3.9849269 2 + 16 -0.6495127 2 191 4.0324180 2 + 17 -0.6401607 2 192 4.0527817 2 + 18 -0.6235964 2 193 4.6502194 2 + 19 -0.3410287 2 194 4.6762691 2 + 20 -1.5331596 3 195 4.6964523 2 + 21 -0.8257130 3 196 4.9691701 2 + 22 -0.6741131 3 197 5.0726161 2 + 23 -0.6685581 3 198 5.5054444 2 + 24 -0.6338234 3 199 5.5251014 2 + 25 -0.6051987 3 200 5.5257896 2 + 26 -0.4749663 3 201 5.8561482 2 + 27 -0.6741131 4 202 5.9339008 2 + 28 -0.6338234 4 203 6.1653109 2 + 29 -0.4749663 4 204 6.7401658 2 + 30 0.0708494 1 205 6.7701330 2 + 31 0.1030019 1 206 6.8449789 2 + 32 0.1362240 1 207 6.8538299 2 + 33 0.1516689 1 208 6.8813312 2 + 34 0.2574657 1 209 7.0392948 2 + 35 0.3301410 1 210 7.2667669 2 + 36 0.3309136 1 211 7.2942196 2 + 37 0.3516468 1 212 7.2960974 2 + 38 0.4159104 1 213 7.5106066 2 + 39 0.4635184 1 214 8.1319375 2 + 40 0.4862989 1 215 9.0629875 2 + 41 0.5564244 1 216 9.2125141 2 + 42 0.5893047 1 217 9.8323463 2 + 43 0.6393333 1 218 9.9511921 2 + 44 0.6673616 1 219 15.0143035 2 + 45 0.6938662 1 220 0.0975241 3 + 46 0.7143138 1 221 0.0998973 3 + 47 0.7597866 1 222 0.1498853 3 + 48 0.7610429 1 223 0.2153400 3 + 49 0.8388428 1 224 0.3913025 3 + 50 0.8911997 1 225 0.4098974 3 + 51 0.8955610 1 226 0.4460279 3 + 52 0.9432662 1 227 0.5126276 3 + 53 1.0824214 1 228 0.6027802 3 + 54 1.0852352 1 229 0.6490692 3 + 55 1.1177082 1 230 0.7216149 3 + 56 1.1975514 1 231 0.7580218 3 + 57 1.2548738 1 232 0.8446516 3 + 58 1.2930634 1 233 0.8651137 3 + 59 1.3292378 1 234 0.9175035 3 + 60 1.3715509 1 235 0.9756922 3 + 61 1.4871552 1 236 0.9911435 3 + 62 1.4932848 1 237 1.0618025 3 + 63 1.5560957 1 238 1.1456918 3 + 64 1.7598106 1 239 1.2964188 3 + 65 1.7601268 1 240 1.4413232 3 + 66 1.8884016 1 241 1.4886003 3 + 67 1.9358745 1 242 1.5992313 3 + 68 1.9424862 1 243 1.7191028 3 + 69 2.0233396 1 244 1.8318959 3 + 70 2.1867592 1 245 1.8754291 3 + 71 2.2806625 1 246 2.1851644 3 + 72 2.2958184 1 247 2.2260020 3 + 73 2.4046715 1 248 2.2946609 3 + 74 2.4055190 1 249 2.3502778 3 + 75 2.5235379 1 250 2.3890090 3 + 76 2.5311988 1 251 2.4412173 3 + 77 2.5456701 1 252 2.4904235 3 + 78 2.5907256 1 253 2.5467964 3 + 79 2.6569892 1 254 2.7301149 3 + 80 2.8116517 1 255 2.7796362 3 + 81 2.8127264 1 256 2.9142549 3 + 82 2.9115202 1 257 2.9229201 3 + 83 2.9209707 1 258 2.9817331 3 + 84 2.9794495 1 259 3.1200438 3 + 85 3.0830952 1 260 3.1748890 3 + 86 3.1717099 1 261 3.1814233 3 + 87 3.2145582 1 262 3.3127818 3 + 88 3.3404591 1 263 3.3575868 3 + 89 3.3437028 1 264 3.3851770 3 + 90 3.3685567 1 265 3.4722844 3 + 91 3.3886607 1 266 3.5206312 3 + 92 3.4517121 1 267 3.8154985 3 + 93 3.5050716 1 268 3.8616892 3 + 94 3.5859490 1 269 3.9053850 3 + 95 3.7999558 1 270 4.0718336 3 + 96 3.8398001 1 271 4.0894324 3 + 97 3.8549216 1 272 4.6449623 3 + 98 3.9849269 1 273 4.6764598 3 + 99 4.0527817 1 274 4.6888196 3 + 100 4.1085257 1 275 4.9083516 3 + 101 4.2474062 1 276 5.3540817 3 + 102 4.6502194 1 277 5.5070988 3 + 103 4.6762691 1 278 5.5255962 3 + 104 4.7319460 1 279 5.5268393 3 + 105 4.8986467 1 280 5.6740534 3 + 106 4.9691701 1 281 5.9119980 3 + 107 5.0726161 1 282 5.9767596 3 + 108 5.1307912 1 283 6.7431404 3 + 109 5.3341885 1 284 6.7492112 3 + 110 5.5066269 1 285 6.7634032 3 + 111 5.5257896 1 286 6.8254735 3 + 112 5.8561482 1 287 6.9870656 3 + 113 5.9244261 1 288 7.0019755 3 + 114 5.9339008 1 289 7.2640236 3 + 115 6.1653109 1 290 7.2831914 3 + 116 6.4077571 1 291 7.2865037 3 + 117 6.7401658 1 292 7.4950747 3 + 118 6.7701330 1 293 8.3208806 3 + 119 6.7818336 1 294 9.0900444 3 + 120 6.8538299 1 295 9.1254948 3 + 121 6.8813312 1 296 9.6250342 3 + 122 6.9866551 1 297 10.2605699 3 + 123 7.0392948 1 298 15.1909158 3 + 124 7.1121522 1 299 0.0975241 4 + 125 7.2667669 1 300 0.2153400 4 + 126 7.2942196 1 301 0.4098974 4 + 127 7.4588070 1 302 0.4460279 4 + 128 7.5106066 1 303 0.6027802 4 + 129 7.5363480 1 304 0.8184624 4 + 130 8.0194423 1 305 0.8446516 4 + 131 8.1319375 1 306 0.8651137 4 + 132 8.2153911 1 307 0.9756922 4 + 133 9.0629875 1 308 0.9911435 4 + 134 9.2125141 1 309 1.1456918 4 + 135 9.4320072 1 310 1.4413232 4 + 136 9.9511921 1 311 1.7191028 4 + 137 10.1769694 1 312 1.7758223 4 + 138 14.7898103 1 313 1.8318959 4 + 139 14.9732001 1 314 1.8754291 4 + 140 15.0143035 1 315 2.2260020 4 + 141 0.1030019 2 316 2.2946609 4 + 142 0.1362240 2 317 2.3890090 4 + 143 0.1437132 2 318 2.4904235 4 + 144 0.1516689 2 319 2.7301149 4 + 145 0.3309136 2 320 2.8610363 4 + 146 0.4635183 2 321 2.9229201 4 + 147 0.4862989 2 322 3.1057140 4 + 148 0.5257036 2 323 3.1200438 4 + 149 0.5564244 2 324 3.1748890 4 + 150 0.6673616 2 325 3.2546917 4 + 151 0.6938662 2 326 3.3127818 4 + 152 0.7610429 2 327 3.3575868 4 + 153 0.8388428 2 328 3.3851770 4 + 154 0.8911997 2 329 3.5206312 4 + 155 0.9004101 2 330 3.8616892 4 + 156 0.9432662 2 331 4.0718336 4 + 157 1.0852352 2 332 4.6449623 4 + 158 1.1177082 2 333 4.6888196 4 + 159 1.1649230 2 334 5.5052903 4 + 160 1.2548738 2 335 5.5255962 4 + 161 1.3292378 2 336 5.6740534 4 + 162 1.4871552 2 337 5.9117817 4 + 163 1.5560957 2 338 5.9119980 4 + 164 1.7598106 2 339 5.9767596 4 + 165 1.8884016 2 340 6.7431404 4 + 166 1.9424862 2 341 6.7492112 4 + 167 2.1860209 2 342 6.7539561 4 + 168 2.1867592 2 343 6.7634032 4 + 169 2.2958184 2 344 6.9870656 4 + 170 2.3853003 2 345 7.2640236 4 + 171 2.4055190 2 346 7.2865037 4 + 172 2.5235379 2 347 8.9738322 4 + 173 2.5456701 2 348 9.1254948 4 + 174 2.5907256 2 349 9.6250342 4 + 175 2.7529921 2 +------------------------------------------------------------------------ + -1.5332936966657451 -1.5111378490982821 -1.5109399283652194 -0.85897901219206663 -0.80669461197926429 -0.80631596740135381 -0.72971788544336802 -0.66976481841357127 -0.64951270269211170 -0.62359639572183456 -0.60070450665847630 -0.34102866914282709 -1.5109399283629452 -0.80631596739893951 -0.66976481841311464 -0.64951270269399997 -0.64016066992241205 -0.62359639572152981 -0.34102866915350982 -1.5331596471128881 -0.82571303028320164 -0.67411313424404573 -0.66855810695237239 -0.63382344581310590 -0.60519865697569908 -0.47496625770969103 -0.67411313424352981 -0.63382344581104055 -0.47496625771056911 7.0849401933311698E-002 0.10300191594099305 0.13622395756452285 0.15166887252851172 0.25746574869524297 0.33014103301286701 0.33091363853877448 0.35164683810170505 0.41591040413828728 0.46351835036512040 0.48629887488554563 0.55642438816621509 0.58930469250776807 0.63933333427493833 0.66736159501431835 0.69386616670127288 0.71431376419317494 0.75978657187891463 0.76104290659089358 0.83884278859855854 0.89119974176972816 0.89556100726182075 0.94326620065477229 1.0824214140724071 1.0852351992917149 1.1177082334394661 1.1975513618406717 1.2548737545477020 1.2930634009706097 1.3292377779894384 1.3715508726099204 1.4871551638883200 1.4932847890567558 1.5560956784534432 1.7598105803645490 1.7601267944311203 1.8884016397500900 1.9358744655078051 1.9424861810383609 2.0233395979086417 2.1867592283217991 2.2806624745357715 2.2958183505331617 2.4046714700036986 2.4055190190846862 2.5235378945924465 2.5311988026556289 2.5456701053974609 2.5907255776834890 2.6569892159186805 2.8116517005028259 2.8127263529370046 2.9115201882689603 2.9209706509659097 2.9794495046731218 3.0830951980566446 3.1717098975332370 3.2145581601253133 3.3404590690100293 3.3437028409360159 3.3685567265581993 3.3886606523953486 3.4517121354986244 3.5050716049029247 3.5859490125878191 3.7999557892668507 3.8398001295227866 3.8549215777886605 3.9849269065864683 4.0527816736334810 4.1085256687068057 4.2474062464293967 4.6502194448785721 4.6762691409340658 4.7319459552660499 4.8986466985238399 4.9691701494745137 5.0726161037250463 5.1307911508575819 5.3341884959414543 5.5066268784760268 5.5257895930362215 5.8561482187380234 5.9244260680355536 5.9339008183883086 6.1653109019125596 6.4077570881303503 6.7401658013014609 6.7701330250049230 6.7818336431234263 6.8538299003010863 6.8813311594588198 6.9866550744086080 7.0392948391270203 7.1121522437053901 7.2667669054212665 7.2942196245961757 7.4588069800576235 7.5106066125299211 7.5363479564601015 8.0194422668735754 8.1319374675480738 8.2153911059701734 9.0629874800894878 9.2125141022531949 9.4320072146159752 9.9511921087056940 10.176969401968522 14.789810272220350 14.973200107638601 15.014303514015499 0.10300191593659595 0.13622395756388028 0.14371320693458250 0.15166887249263233 0.33091363824669812 0.46351834970156131 0.48629887486459239 0.52570357643380383 0.55642438816635120 0.66736159388783678 0.69386616663748968 0.76104290658143270 0.83884278858806272 0.89119974171793637 0.90041005505206140 0.94326620061233823 1.0852351984839377 1.1177082316931009 1.1649229901109535 1.2548737518443696 1.3292377767397223 1.4871551633106677 1.5560956784328568 1.7598105803049120 1.8884016396883925 1.9424861808881000 2.1860209121487744 2.1867592281504011 2.2958183504783976 2.3853002956194866 2.4055190189158449 2.5235378945536500 2.5456701053804283 2.5907255774932114 2.7529920631000224 2.8116517000092460 2.8618472995313695 2.9115201880297263 2.9338540928409933 2.9794495045956224 3.0830951979708199 3.1717098975244626 3.3437028408850629 3.3685567265409602 3.3886606516157762 3.4509841550888387 3.5859490125779905 3.7999557875559478 3.8549215771410408 3.9849269065832553 4.0324180436410781 4.0527816736222153 4.6502194448766270 4.6762691408688610 4.6964522953513299 4.9691701486991127 5.0726161036532149 5.5054444012086270 5.5251014046082432 5.5257895930336502 5.8561482187293237 5.9339008183902315 6.1653109018901011 6.7401658013006269 6.7701330250045970 6.8449789440067716 6.8538299002853895 6.8813311594565834 7.0392948390638290 7.2667669054129016 7.2942196245835262 7.2960974178442095 7.5106066125097870 8.1319374675637803 9.0629874800882799 9.2125141021892656 9.8323462696908948 9.9511921086498720 15.014303513933424 9.7524094379324036E-002 9.9897292984297600E-002 0.14988533282345662 0.21534004797732317 0.39130246425572285 0.40989737097782086 0.44602792585583406 0.51262763480226636 0.60278016334481621 0.64906917014311039 0.72161493974743662 0.75802178087482008 0.84465156705348754 0.86511370723716841 0.91750349588031421 0.97569223672638017 0.99114349033931315 1.0618024881387773 1.1456918419652493 1.2964188276365201 1.4413231772270374 1.4886002533301750 1.5992313081816736 1.7191027862261004 1.8318958805066259 1.8754291189780576 2.1851643501615943 2.2260020376010359 2.2946609163276341 2.3502778219695917 2.3890089533584016 2.4412172990267527 2.4904234967552599 2.5467963807674026 2.7301148901481591 2.7796362025683763 2.9142548748759820 2.9229201341825179 2.9817331317120210 3.1200438296619053 3.1748890076757319 3.1814232754254772 3.3127818001238873 3.3575867993790474 3.3851769668178933 3.4722843955465885 3.5206311671870716 3.8154985456314883 3.8616892312962383 3.9053850009572963 4.0718335543045452 4.0894323596126902 4.6449622622330544 4.6764598206612149 4.6888195552977523 4.9083516058928387 5.3540816635122646 5.5070988421429732 5.5255962039199638 5.5268392942988429 5.6740534038773873 5.9119980042877796 5.9767596444826747 6.7431404490093554 6.7492111624404068 6.7634031677527071 6.8254735477828206 6.9870656084169589 7.0019754997355914 7.2640236071251278 7.2831913647982853 7.2865036990930978 7.4950746810914550 8.3208805976682640 9.0900443649603861 9.1254947798827075 9.6250341560275068 10.260569881517508 15.190915803240195 9.7524094380244813E-002 0.21534004797912618 0.40989737097748541 0.44602792585544337 0.60278016334574858 0.81846235873633699 0.84465156705348388 0.86511370723728764 0.97569223672520744 0.99114349033877025 1.1456918419634949 1.4413231772287880 1.7191027862258934 1.7758223248835849 1.8318958805059335 1.8754291189782517 2.2260020376025316 2.2946609163325249 2.3890089533616479 2.4904234967593153 2.7301148901497823 2.8610363222392974 2.9229201341846545 3.1057139545131123 3.1200438296620838 3.1748890076746132 3.2546916624890607 3.3127818001239846 3.3575867993771311 3.3851769668176392 3.5206311671879305 3.8616892312970577 4.0718335543074726 4.6449622622366640 4.6888195553039855 5.5052902927050242 5.5255962039225182 5.6740534038792347 5.9117817294190909 5.9119980042876623 5.9767596444812110 6.7431404490089530 6.7492111624414655 6.7539561470738816 6.7634031677499991 6.9870656084185523 7.2640236071262620 7.2865036990950385 8.9738321798942060 9.1254947798830202 9.6250341560263113 + @CHECKOUT-I, Total execution time (CPU/WALL): 1538.89/ 302.21 seconds. +--executable xvtran finished with status 0 in 302.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330707304 + PPPH 119674693 + PPHH 10840827 + PHPH 5639657 + PHHH 1023937 + HHHH 24655 + + TOTAL 467911073 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.154179358446 a.u. + E2(AA) = -0.379155262277 a.u. + E2(AB) = -1.783727050193 a.u. + E2(TOT) = -2.542037574747 a.u. + Total MP2 energy = -1828.696216933193 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07375 [ 19 19 144 144]-0.07375 [ 26 26 220 220]-0.06908 +[ 29 29 299 299]-0.06908 [ 29 26 299 220]-0.05931 [ 26 29 220 299]-0.05931 +[ 29 12 299 33] 0.05692 [ 12 29 33 299] 0.05692 [ 26 19 220 144] 0.05692 +[ 19 26 144 220] 0.05692 [ 12 26 33 220] 0.05230 [ 26 12 220 33] 0.05230 +[ 29 19 299 144] 0.05230 [ 19 29 144 299] 0.05230 [ 19 12 144 33]-0.05059 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7813534853. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 82.99/ 68.53 seconds. +--executable xintprc finished with status 0 in 69.07 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.542037574747 a.u. + The total correlation energy is -2.040427852977 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13182813E+00. + Largest element of DIIS residual : -0.13182813E+00. + The total correlation energy is -2.495000704694 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.14230479E+00. + Largest element of DIIS residual : -0.34906454E-01. + The total correlation energy is -2.295070043789 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52709564E-01. + Largest element of DIIS residual : -0.20376018E-01. + The total correlation energy is -2.296760664704 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.14773831E-01. + Largest element of DIIS residual : -0.93062078E-02. + The total correlation energy is -2.321693351068 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.45267526E-02. + Largest element of DIIS residual : -0.44053792E-02. + The total correlation energy is -2.322996114926 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.36939987E-02. + Largest element of DIIS residual : -0.24583771E-02. + The total correlation energy is -2.322225242120 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16144319E-02. + Largest element of DIIS residual : -0.79261627E-03. + The total correlation energy is -2.323399825780 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56779028E-03. + Largest element of DIIS residual : -0.38365947E-03. + The total correlation energy is -2.323186140979 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.18739828E-03. + Largest element of DIIS residual : -0.17055011E-03. + The total correlation energy is -2.323048715991 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.21484733E-03. + Largest element of DIIS residual : -0.86594736E-04. + The total correlation energy is -2.323119217449 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.88753831E-04. + Largest element of DIIS residual : -0.61222396E-04. + The total correlation energy is -2.323098581800 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.35342815E-04. + Largest element of DIIS residual : -0.22603400E-04. + The total correlation energy is -2.323108437993 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.21865195E-04. + Largest element of DIIS residual : -0.15226251E-04. + The total correlation energy is -2.323115610732 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.12883740E-04. + Largest element of DIIS residual : -0.44758480E-05. + The total correlation energy is -2.323111476258 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.66056551E-05. + Largest element of DIIS residual : -0.21622785E-05. + The total correlation energy is -2.323112101118 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.30943429E-05. + Largest element of DIIS residual : -0.16682807E-05. + The total correlation energy is -2.323113619797 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.14667039E-05. + Largest element of DIIS residual : -0.54013294E-06. + The total correlation energy is -2.323112945329 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.69333973E-06. + Largest element of DIIS residual : 0.32646994E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.323113248686 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 299 ]-0.12657 [ 26 220 ]-0.12657 [ 11 34 ]-0.10880 +[ 11 35 ]-0.09086 [ 11 38 ] 0.06211 [ 27 299 ]-0.06108 +[ 22 220 ]-0.06108 [ 17 143 ] 0.04472 [ 11 51 ]-0.04094 +[ 11 37 ] 0.04049 [ 8 32 ] 0.03861 [ 15 142 ] 0.03861 +[ 9 33 ]-0.03587 [ 16 144 ]-0.03587 [ 23 222 ]-0.03323 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.3024387549. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 220 220]-0.05772 [ 29 29 299 299]-0.05772 [ 12 12 33 33]-0.05186 +[ 19 19 144 144]-0.05186 [ 29 26 299 220]-0.03966 [ 26 29 220 299]-0.03966 +[ 29 12 299 33] 0.03335 [ 12 29 33 299] 0.03335 [ 26 19 220 144] 0.03335 +[ 19 26 144 220] 0.03335 [ 29 11 299 34] 0.03163 [ 11 29 34 299] 0.03163 +[ 26 11 220 34] 0.03163 [ 11 26 34 220] 0.03163 [ 26 12 220 33] 0.02821 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7465758401. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.542037574747 -1828.696216933193 DIIS + 1 -2.040427852977 -1828.194607211423 DIIS + 2 -2.495000704694 -1828.649180063140 DIIS + 3 -2.295070043789 -1828.449249402234 DIIS + 4 -2.296760664704 -1828.450940023150 DIIS + 5 -2.321693351068 -1828.475872709514 DIIS + 6 -2.322996114926 -1828.477175473372 DIIS + 7 -2.322225242120 -1828.476404600566 DIIS + 8 -2.323399825780 -1828.477579184225 DIIS + 9 -2.323186140979 -1828.477365499424 DIIS + 10 -2.323048715991 -1828.477228074437 DIIS + 11 -2.323119217449 -1828.477298575895 DIIS + 12 -2.323098581800 -1828.477277940246 DIIS + 13 -2.323108437993 -1828.477287796439 DIIS + 14 -2.323115610732 -1828.477294969178 DIIS + 15 -2.323111476258 -1828.477290834703 DIIS + 16 -2.323112101118 -1828.477291459564 DIIS + 17 -2.323113619797 -1828.477292978242 DIIS + 18 -2.323113248686 -1828.477292607132 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.477292607132 + E(CCSD + T(CCSD)) = -1828.670223738809 + E(CCSD(T)) = -1828.633857093598 + @CHECKOUT-I, Total execution time (CPU/WALL): 452745.49/ 16574.53 seconds. +--executable xvcc finished with status 0 in 16574.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.80626935E-01. + Largest element of DIIS residual : 0.80626935E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.79911903E-01. + Largest element of DIIS residual : 0.81890234E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10471300E-01. + Largest element of DIIS residual : 0.27286009E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.19755422E-02. + Largest element of DIIS residual : 0.15396817E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12139449E-02. + Largest element of DIIS residual : -0.62766441E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.55667170E-03. + Largest element of DIIS residual : 0.47043629E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.28341894E-03. + Largest element of DIIS residual : 0.23091553E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.17629815E-03. + Largest element of DIIS residual : 0.11170921E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.99708449E-04. + Largest element of DIIS residual : 0.80104502E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.45880666E-04. + Largest element of DIIS residual : 0.23786600E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.26314832E-04. + Largest element of DIIS residual : 0.11850742E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10135634E-04. + Largest element of DIIS residual : 0.38867928E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.48573933E-05. + Largest element of DIIS residual : 0.24113958E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.18334471E-05. + Largest element of DIIS residual : 0.16441947E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13036931E-05. + Largest element of DIIS residual : 0.11400414E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.83129453E-06. + Largest element of DIIS residual : 0.58871102E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9643.44/ 546.49 seconds. +--executable xlambda finished with status 0 in 546.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.154179358445617 0.0000000000D+00 + + + calling reload -8846238574921 -8846238575289 -8846238420777 -8846238285353 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000526 + E(SCF)= -1826.154179358445617 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3465678893 -7111.6016591108 A1' A1 (1) + 2 2 -31.9286109601 -868.8216742653 A1' A1 (1) + 3 225 -27.4137526769 -745.9661345249 A2'' B2 (3) + 4 135 -27.4030147779 -745.6739414386 E' B1 (2) + 5 3 -27.4030147779 -745.6739414386 E' A1 (1) + 6 226 -20.6807157557 -562.7508854145 E B2 (3) + 7 4 -20.6807155043 -562.7508785747 E A1 (1) + 8 5 -20.6572499422 -562.1123481657 A1 (1) + 9 6 -20.6572499133 -562.1123473802 A1 (1) + 10 136 -20.6572499133 -562.1123473801 B1 (2) + 11 227 -11.3978903470 -310.1523641844 E B2 (3) + 12 7 -11.3978899400 -310.1523531081 E A1 (1) + 13 8 -11.3828385411 -309.7427837234 A1 (1) + 14 9 -11.3828365421 -309.7427293272 A1 (1) + 15 137 -11.3828365421 -309.7427293271 B1 (2) + 16 10 -4.1227134540 -112.1847364457 A1' A1 (1) + 17 228 -2.7110834192 -73.7723303493 A2'' B2 (3) + 18 11 -2.6995684352 -73.4589917040 E' A1 (1) + 19 138 -2.6995684352 -73.4589917040 E' B1 (2) + 20 12 -1.5332936967 -41.7230426448 A1' A1 (1) + 21 229 -1.5331596471 -41.7193949710 A2'' B2 (3) + 22 13 -1.5111378491 -41.1201513821 A1' A1 (1) + 23 14 -1.5109399284 -41.1147656851 E' A1 (1) + 24 139 -1.5109399284 -41.1147656851 E' B1 (2) + 25 15 -0.8589790122 -23.3740072333 A1' A1 (1) + 26 230 -0.8257130303 -22.4687938454 A2'' B2 (3) + 27 16 -0.8066946120 -21.9512763733 A1' A1 (1) + 28 17 -0.8063159674 -21.9409729305 E' A1 (1) + 29 140 -0.8063159674 -21.9409729304 E' B1 (2) + 30 18 -0.7297178854 -19.8566331546 A1' A1 (1) + 31 231 -0.6741131342 -18.3435509509 E'' B2 (3) + 32 315 -0.6741131342 -18.3435509509 E'' A2 (4) + 33 19 -0.6697648184 -18.2252272617 E' A1 (1) + 34 141 -0.6697648184 -18.2252272617 E' B1 (2) + 35 232 -0.6685581070 -18.1923909735 A2'' B2 (3) + 36 142 -0.6495127027 -17.6741391762 E' B1 (2) + 37 20 -0.6495127027 -17.6741391761 E' A1 (1) + 38 143 -0.6401606699 -17.4196574269 A2' B1 (2) + 39 233 -0.6338234458 -17.2472127919 E'' B2 (3) + 40 316 -0.6338234458 -17.2472127919 E'' A2 (4) + 41 21 -0.6235963957 -16.9689206108 E' A1 (1) + 42 144 -0.6235963957 -16.9689206108 E' B1 (2) + 43 234 -0.6051986570 -16.4682926881 A2'' B2 (3) + 44 22 -0.6007045067 -16.3460006408 A1' A1 (1) + 45 317 -0.4749662577 -12.9244889406 E'' A2 (4) + 46 235 -0.4749662577 -12.9244889406 E'' B2 (3) + 47 145 -0.3410286692 -9.2798618667 E' B1 (2) + 48 23 -0.3410286691 -9.2798618664 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0708494019 1.9279102397 A1' A1 (1) + 50 236 0.0975240944 2.6537655229 E'' B2 (3) + 51 318 0.0975240944 2.6537655229 E'' A2 (4) + 52 237 0.0998972930 2.7183435400 A2'' B2 (3) + 53 146 0.1030019159 2.8028246255 E' B1 (2) + 54 25 0.1030019159 2.8028246256 E' A1 (1) + 55 147 0.1362239576 3.7068423375 E' B1 (2) + 56 26 0.1362239576 3.7068423376 E' A1 (1) + 57 148 0.1437132069 3.9106351735 A2' B1 (2) + 58 238 0.1498853328 4.0785872575 A2'' B2 (3) + 59 149 0.1516688725 4.1271198392 E' B1 (2) + 60 27 0.1516688725 4.1271198402 E' A1 (1) + 61 239 0.2153400480 5.8597006069 E'' B2 (3) + 62 319 0.2153400480 5.8597006069 E'' A2 (4) + 63 28 0.2574657487 7.0059992001 A1' A1 (1) + 64 29 0.3301410330 8.9835942254 A1' A1 (1) + 65 150 0.3309136382 9.0046178826 E' B1 (2) + 66 30 0.3309136385 9.0046178906 E' A1 (1) + 67 31 0.3516468381 9.5687969330 A1' A1 (1) + 68 240 0.3913024643 10.6478813802 A2'' B2 (3) + 69 320 0.4098973710 11.1538745163 E'' A2 (4) + 70 241 0.4098973710 11.1538745163 E'' B2 (3) + 71 32 0.4159104041 11.3174974671 A1' A1 (1) + 72 321 0.4460279259 12.1370368976 E'' A2 (4) + 73 242 0.4460279259 12.1370368976 E'' B2 (3) + 74 151 0.4635183497 12.6129755267 E' B1 (2) + 75 33 0.4635183504 12.6129755447 E' A1 (1) + 76 152 0.4862988749 13.2328651309 E' B1 (2) + 77 34 0.4862988749 13.2328651315 E' A1 (1) + 78 243 0.5126276348 13.9493071120 A2'' B2 (3) + 79 153 0.5257035764 14.3051215731 A2' B1 (2) + 80 35 0.5564243882 15.1410773595 E' A1 (1) + 81 154 0.5564243882 15.1410773595 E' B1 (2) + 82 36 0.5893046925 16.0357959272 A1' A1 (1) + 83 244 0.6027801633 16.4024821307 E'' B2 (3) + 84 322 0.6027801633 16.4024821307 E'' A2 (4) + 85 37 0.6393333343 17.3971444794 A1' A1 (1) + 86 245 0.6490691701 17.6620700419 A2'' B2 (3) + 87 155 0.6673615939 18.1598321977 E' B1 (2) + 88 38 0.6673615950 18.1598322284 E' A1 (1) + 89 156 0.6938661666 18.8810582887 E' B1 (2) + 90 39 0.6938661667 18.8810582904 E' A1 (1) + 91 40 0.7143137642 19.4374657054 A1' A1 (1) + 92 246 0.7216149397 19.6361407926 A2'' B2 (3) + 93 247 0.7580217809 20.6268213049 A2'' B2 (3) + 94 41 0.7597865719 20.6748437096 A1' A1 (1) + 95 157 0.7610429066 20.7090303148 E' B1 (2) + 96 42 0.7610429066 20.7090303151 E' A1 (1) + 97 323 0.8184623587 22.2714930420 A1'' A2 (4) + 98 158 0.8388427886 22.8260727326 E' B1 (2) + 99 43 0.8388427886 22.8260727329 E' A1 (1) + 100 324 0.8446515671 22.9841376305 E'' A2 (4) + 101 248 0.8446515671 22.9841376305 E'' B2 (3) + 102 249 0.8651137072 23.5409407722 E'' B2 (3) + 103 325 0.8651137072 23.5409407722 E'' A2 (4) + 104 159 0.8911997417 24.2507778579 E' B1 (2) + 105 44 0.8911997418 24.2507778593 E' A1 (1) + 106 45 0.8955610073 24.3694539267 A1' A1 (1) + 107 160 0.9004100551 24.5014032252 A2' B1 (2) + 108 250 0.9175034959 24.9665393972 A2'' B2 (3) + 109 161 0.9432662006 25.6675782331 E' B1 (2) + 110 46 0.9432662007 25.6675782343 E' A1 (1) + 111 326 0.9756922367 26.5499355339 E'' A2 (4) + 112 251 0.9756922367 26.5499355340 E'' B2 (3) + 113 327 0.9911434903 26.9703855200 E'' A2 (4) + 114 252 0.9911434903 26.9703855200 E'' B2 (3) + 115 253 1.0618024881 28.8931145998 A2'' B2 (3) + 116 47 1.0824214141 29.4541840987 A1' A1 (1) + 117 162 1.0852351985 29.5307510651 E' B1 (2) + 118 48 1.0852351993 29.5307510871 E' A1 (1) + 119 163 1.1177082317 30.4143872219 E' B1 (2) + 120 49 1.1177082334 30.4143872695 E' A1 (1) + 121 328 1.1456918420 31.1758599699 E'' A2 (4) + 122 254 1.1456918420 31.1758599700 E'' B2 (3) + 123 164 1.1649229901 31.6991661154 A2' B1 (2) + 124 50 1.1975513618 32.5870292482 A1' A1 (1) + 125 165 1.2548737518 34.1468507800 E' B1 (2) + 126 51 1.2548737545 34.1468508536 E' A1 (1) + 127 52 1.2930634010 35.1860439643 A1' A1 (1) + 128 255 1.2964188276 35.2773497658 A2'' B2 (3) + 129 166 1.3292377767 36.1703987726 E' B1 (2) + 130 53 1.3292377780 36.1703988066 E' A1 (1) + 131 54 1.3715508726 37.3217966472 A1' A1 (1) + 132 256 1.4413231772 39.2203975788 E'' B2 (3) + 133 329 1.4413231772 39.2203975789 E'' A2 (4) + 134 167 1.4871551633 40.4675493241 E' B1 (2) + 135 55 1.4871551639 40.4675493399 E' A1 (1) + 136 257 1.4886002533 40.5068722227 A2'' B2 (3) + 137 56 1.4932847891 40.6343449204 A1' A1 (1) + 138 168 1.5560956784 42.3435161129 E' B1 (2) + 139 57 1.5560956785 42.3435161135 E' A1 (1) + 140 258 1.5992313082 43.5172962722 A2'' B2 (3) + 141 330 1.7191027862 46.7791650200 E'' A2 (4) + 142 259 1.7191027862 46.7791650200 E'' B2 (3) + 143 169 1.7598105803 47.8868804121 E' B1 (2) + 144 58 1.7598105804 47.8868804137 E' A1 (1) + 145 59 1.7601267944 47.8954850359 A1' A1 (1) + 146 331 1.7758223249 48.3225821327 A1'' A2 (4) + 147 332 1.8318958805 49.8484211533 E'' A2 (4) + 148 260 1.8318958805 49.8484211533 E'' B2 (3) + 149 261 1.8754291190 51.0330207960 E'' B2 (3) + 150 333 1.8754291190 51.0330207960 E'' A2 (4) + 151 170 1.8884016397 51.3860210307 E' B1 (2) + 152 60 1.8884016398 51.3860210324 E' A1 (1) + 153 61 1.9358744655 52.6778222952 A1' A1 (1) + 154 171 1.9424861809 52.8577362173 E' B1 (2) + 155 62 1.9424861810 52.8577362214 E' A1 (1) + 156 63 2.0233395979 55.0578695471 A1' A1 (1) + 157 262 2.1851643502 59.4613449243 A2'' B2 (3) + 158 172 2.1860209121 59.4846531609 A2' B1 (2) + 159 173 2.1867592282 59.5047437607 E' B1 (2) + 160 64 2.1867592283 59.5047437654 E' A1 (1) + 161 263 2.2260020376 60.5725948943 E'' B2 (3) + 162 334 2.2260020376 60.5725948944 E'' A2 (4) + 163 65 2.2806624745 62.0599810006 A1' A1 (1) + 164 264 2.2946609163 62.4408979672 E'' B2 (3) + 165 335 2.2946609163 62.4408979673 E'' A2 (4) + 166 174 2.2958183505 62.4723933516 E' B1 (2) + 167 66 2.2958183505 62.4723933531 E' A1 (1) + 168 265 2.3502778220 63.9543109101 A2'' B2 (3) + 169 175 2.3853002956 64.9073208682 A2' B1 (2) + 170 266 2.3890089534 65.0082385759 E'' B2 (3) + 171 336 2.3890089534 65.0082385760 E'' A2 (4) + 172 67 2.4046714700 65.4344373213 A1' A1 (1) + 173 176 2.4055190189 65.4575002997 E' B1 (2) + 174 68 2.4055190191 65.4575003043 E' A1 (1) + 175 267 2.4412172990 66.4288998865 A2'' B2 (3) + 176 268 2.4904234968 67.7678685986 E'' B2 (3) + 177 337 2.4904234968 67.7678685987 E'' A2 (4) + 178 177 2.5235378946 68.6689571731 E' B1 (2) + 179 69 2.5235378946 68.6689571742 E' A1 (1) + 180 70 2.5311988027 68.8774210807 A1' A1 (1) + 181 178 2.5456701054 69.2712052474 E' B1 (2) + 182 71 2.5456701054 69.2712052479 E' A1 (1) + 183 269 2.5467963808 69.3018527588 A2'' B2 (3) + 184 179 2.5907255775 70.4972269734 E' B1 (2) + 185 72 2.5907255777 70.4972269785 E' A1 (1) + 186 73 2.6569892159 72.3003522440 A1' A1 (1) + 187 270 2.7301148901 74.2902030019 E'' B2 (3) + 188 338 2.7301148901 74.2902030019 E'' A2 (4) + 189 180 2.7529920631 74.9127225262 A2' B1 (2) + 190 271 2.7796362026 75.6377464206 A2'' B2 (3) + 191 181 2.8116517000 76.5089323962 E' B1 (2) + 192 74 2.8116517005 76.5089324096 E' A1 (1) + 193 75 2.8127263529 76.5381751891 A1' A1 (1) + 194 339 2.8610363222 77.8527562858 A1'' A2 (4) + 195 182 2.8618472995 77.8748240998 A2' B1 (2) + 196 183 2.9115201880 79.2264921133 E' B1 (2) + 197 76 2.9115201883 79.2264921198 E' A1 (1) + 198 272 2.9142548749 79.3009067256 A2'' B2 (3) + 199 77 2.9209706510 79.4836522836 A1' A1 (1) + 200 273 2.9229201342 79.5367004188 E'' B2 (3) + 201 340 2.9229201342 79.5367004189 E'' A2 (4) + 202 184 2.9338540928 79.8342285600 A2' B1 (2) + 203 185 2.9794495046 81.0749427905 E' B1 (2) + 204 78 2.9794495047 81.0749427926 E' A1 (1) + 205 274 2.9817331317 81.1370834435 A2'' B2 (3) + 206 186 3.0830951980 83.8952854907 E' B1 (2) + 207 79 3.0830951981 83.8952854930 E' A1 (1) + 208 341 3.1057139545 84.5107731470 A1'' A2 (4) + 209 275 3.1200438297 84.9007088737 E'' B2 (3) + 210 342 3.1200438297 84.9007088737 E'' A2 (4) + 211 187 3.1717098975 86.3066140551 E' B1 (2) + 212 80 3.1717098975 86.3066140554 E' A1 (1) + 213 343 3.1748890077 86.3931220403 E'' A2 (4) + 214 276 3.1748890077 86.3931220403 E'' B2 (3) + 215 277 3.1814232754 86.5709285053 A2'' B2 (3) + 216 81 3.2145581601 87.4725745568 A1' A1 (1) + 217 344 3.2546916625 88.5646626768 A1'' A2 (4) + 218 278 3.3127818001 90.1453756837 E'' B2 (3) + 219 345 3.3127818001 90.1453756837 E'' A2 (4) + 220 82 3.3404590690 90.8985124588 A1' A1 (1) + 221 188 3.3437028409 90.9867799790 E' B1 (2) + 222 83 3.3437028409 90.9867799804 E' A1 (1) + 223 346 3.3575867994 91.3645816966 E'' A2 (4) + 224 279 3.3575867994 91.3645816967 E'' B2 (3) + 225 189 3.3685567265 91.6630885906 E' B1 (2) + 226 84 3.3685567266 91.6630885910 E' A1 (1) + 227 347 3.3851769668 92.1153483209 E'' A2 (4) + 228 280 3.3851769668 92.1153483209 E'' B2 (3) + 229 190 3.3886606516 92.2101442036 E' B1 (2) + 230 85 3.3886606524 92.2101442248 E' A1 (1) + 231 191 3.4509841551 93.9060529514 A2' B1 (2) + 232 86 3.4517121355 93.9258623055 A1' A1 (1) + 233 281 3.4722843955 94.4856619611 A2'' B2 (3) + 234 87 3.5050716049 95.3778472855 A1' A1 (1) + 235 282 3.5206311672 95.8012445003 E'' B2 (3) + 236 348 3.5206311672 95.8012445003 E'' A2 (4) + 237 192 3.5859490126 97.5786334341 E' B1 (2) + 238 88 3.5859490126 97.5786334344 E' A1 (1) + 239 193 3.7999557876 103.4020538382 E' B1 (2) + 240 89 3.7999557893 103.4020538848 E' A1 (1) + 241 283 3.8154985456 103.8249937873 A2'' B2 (3) + 242 90 3.8398001295 104.4862735038 A1' A1 (1) + 243 194 3.8549215771 104.8977490125 E' B1 (2) + 244 91 3.8549215778 104.8977490301 E' A1 (1) + 245 284 3.8616892313 105.0819062445 E'' B2 (3) + 246 349 3.8616892313 105.0819062445 E'' A2 (4) + 247 285 3.9053850010 106.2709285857 A2'' B2 (3) + 248 195 3.9849269066 108.4353738760 E' B1 (2) + 249 92 3.9849269066 108.4353738761 E' A1 (1) + 250 196 4.0324180436 109.7276734146 A2' B1 (2) + 251 197 4.0527816736 110.2817959574 E' B1 (2) + 252 93 4.0527816736 110.2817959577 E' A1 (1) + 253 286 4.0718335543 110.8002239872 E'' B2 (3) + 254 350 4.0718335543 110.8002239872 E'' A2 (4) + 255 287 4.0894323596 111.2791118258 A2'' B2 (3) + 256 94 4.1085256687 111.7986671799 A1' A1 (1) + 257 95 4.2474062464 115.5777998271 A1' A1 (1) + 258 288 4.6449622622 126.3958489962 E'' B2 (3) + 259 351 4.6449622622 126.3958489963 E'' A2 (4) + 260 198 4.6502194449 126.5389042087 E' B1 (2) + 261 96 4.6502194449 126.5389042087 E' A1 (1) + 262 199 4.6762691409 127.2477524738 E' B1 (2) + 263 97 4.6762691409 127.2477524755 E' A1 (1) + 264 289 4.6764598207 127.2529411347 A2'' B2 (3) + 265 290 4.6888195553 127.5892666126 E'' B2 (3) + 266 352 4.6888195553 127.5892666128 E'' A2 (4) + 267 200 4.6964522954 127.7969640286 A2' B1 (2) + 268 98 4.7319459553 128.7627956168 A1' A1 (1) + 269 99 4.8986466985 133.2989534547 A1' A1 (1) + 270 291 4.9083516059 133.5630374100 A2'' B2 (3) + 271 201 4.9691701487 135.2179940961 E' B1 (2) + 272 100 4.9691701495 135.2179941172 E' A1 (1) + 273 202 5.0726161037 138.0329016375 E' B1 (2) + 274 101 5.0726161037 138.0329016395 E' A1 (1) + 275 102 5.1307911509 139.6159251513 A1' A1 (1) + 276 103 5.3341884959 145.1506482909 A1' A1 (1) + 277 292 5.3540816635 145.6919689007 A2'' B2 (3) + 278 353 5.5052902927 149.8065648831 A1'' A2 (4) + 279 203 5.5054444012 149.8107583887 A2' B1 (2) + 280 104 5.5066268785 149.8429352310 A1' A1 (1) + 281 293 5.5070988421 149.8557780152 A2'' B2 (3) + 282 204 5.5251014046 150.3456526447 A2' B1 (2) + 283 294 5.5255962039 150.3591168185 E'' B2 (3) + 284 354 5.5255962039 150.3591168185 E'' A2 (4) + 285 205 5.5257895930 150.3643792038 E' B1 (2) + 286 105 5.5257895930 150.3643792038 E' A1 (1) + 287 295 5.5268392943 150.3929430274 A2'' B2 (3) + 288 296 5.6740534039 154.3988426050 E'' B2 (3) + 289 355 5.6740534039 154.3988426050 E'' A2 (4) + 290 206 5.8561482187 159.3538944271 E' B1 (2) + 291 106 5.8561482187 159.3538944273 E' A1 (1) + 292 356 5.9117817294 160.8677592163 A1'' A2 (4) + 293 357 5.9119980043 160.8736443547 E'' A2 (4) + 294 297 5.9119980043 160.8736443547 E'' B2 (3) + 295 107 5.9244260680 161.2118291623 A1' A1 (1) + 296 108 5.9339008184 161.4696502267 E' A1 (1) + 297 207 5.9339008184 161.4696502268 E' B1 (2) + 298 358 5.9767596445 162.6358981756 E'' A2 (4) + 299 298 5.9767596445 162.6358981757 E'' B2 (3) + 300 208 6.1653109019 167.7666387315 E' B1 (2) + 301 109 6.1653109019 167.7666387321 E' A1 (1) + 302 110 6.4077570881 174.3639348592 A1' A1 (1) + 303 209 6.7401658013 183.4092357988 E' B1 (2) + 304 111 6.7401658013 183.4092357988 E' A1 (1) + 305 359 6.7431404490 183.4901800780 E'' A2 (4) + 306 299 6.7431404490 183.4901800780 E'' B2 (3) + 307 300 6.7492111624 183.6553725887 E'' B2 (3) + 308 360 6.7492111624 183.6553725888 E'' A2 (4) + 309 361 6.7539561471 183.7844901848 A1'' A2 (4) + 310 362 6.7634031677 184.0415566864 E'' A2 (4) + 311 301 6.7634031678 184.0415566865 E'' B2 (3) + 312 210 6.7701330250 184.2246854124 E' B1 (2) + 313 112 6.7701330250 184.2246854124 E' A1 (1) + 314 113 6.7818336431 184.5430754181 A1' A1 (1) + 315 302 6.8254735478 185.7305775953 A2'' B2 (3) + 316 211 6.8449789440 186.2613464103 A2' B1 (2) + 317 212 6.8538299003 186.5021931750 E' B1 (2) + 318 114 6.8538299003 186.5021931755 E' A1 (1) + 319 213 6.8813311595 187.2505404823 E' B1 (2) + 320 115 6.8813311595 187.2505404824 E' A1 (1) + 321 116 6.9866550744 190.1165499133 A1' A1 (1) + 322 303 6.9870656084 190.1277211116 E'' B2 (3) + 323 363 6.9870656084 190.1277211116 E'' A2 (4) + 324 304 7.0019754997 190.5334398807 A2'' B2 (3) + 325 214 7.0392948391 191.5489507314 E' B1 (2) + 326 117 7.0392948391 191.5489507331 E' A1 (1) + 327 118 7.1121522437 193.5315015026 A1' A1 (1) + 328 305 7.2640236071 197.6641314001 E'' B2 (3) + 329 364 7.2640236071 197.6641314002 E'' A2 (4) + 330 215 7.2667669054 197.7387803416 E' B1 (2) + 331 119 7.2667669054 197.7387803418 E' A1 (1) + 332 306 7.2831913648 198.1857126031 A2'' B2 (3) + 333 307 7.2865036991 198.2758458015 E'' B2 (3) + 334 365 7.2865036991 198.2758458016 E'' A2 (4) + 335 216 7.2942196246 198.4858068083 E' B1 (2) + 336 120 7.2942196246 198.4858068087 E' A1 (1) + 337 217 7.2960974178 198.5369041607 A2' B1 (2) + 338 121 7.4588069801 202.9644564409 A1' A1 (1) + 339 308 7.4950746811 203.9513507588 A2'' B2 (3) + 340 218 7.5106066125 204.3739960996 E' B1 (2) + 341 122 7.5106066125 204.3739961001 E' A1 (1) + 342 123 7.5363479565 205.0744536790 A1' A1 (1) + 343 124 8.0194422669 218.2201181781 A1' A1 (1) + 344 125 8.1319374675 221.2812682143 E' A1 (1) + 345 219 8.1319374676 221.2812682147 E' B1 (2) + 346 126 8.2153911060 223.5521571655 A1' A1 (1) + 347 309 8.3208805977 226.4226721688 A2'' B2 (3) + 348 366 8.9738321799 244.1903880144 A1'' A2 (4) + 349 220 9.0629874801 246.6164270701 E' B1 (2) + 350 127 9.0629874801 246.6164270701 E' A1 (1) + 351 310 9.0900443650 247.3526823379 A2'' B2 (3) + 352 311 9.1254947799 248.3173371701 E'' B2 (3) + 353 367 9.1254947799 248.3173371701 E'' A2 (4) + 354 221 9.2125141022 250.6852533126 E' B1 (2) + 355 128 9.2125141023 250.6852533143 E' A1 (1) + 356 129 9.4320072146 256.6579645485 A1' A1 (1) + 357 368 9.6250341560 261.9104946577 E'' A2 (4) + 358 312 9.6250341560 261.9104946578 E'' B2 (3) + 359 222 9.8323462697 267.5517440661 A2' B1 (2) + 360 223 9.9511921086 270.7857037555 E' B1 (2) + 361 130 9.9511921087 270.7857037570 E' A1 (1) + 362 131 10.1769694020 276.9294162470 A1' A1 (1) + 363 313 10.2605698815 279.2043009485 A2'' B2 (3) + 364 132 14.7898102722 402.4511977306 A1' A1 (1) + 365 133 14.9732001076 407.4414888539 A1' A1 (1) + 366 224 15.0143035139 408.5599694016 E' B1 (2) + 367 134 15.0143035140 408.5599694038 E' A1 (1) + 368 314 15.1909158032 413.3658341191 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 24.42/ 6.37 seconds. +--executable xvscf finished with status 0 in 6.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50053495 AO integrals were read. + 58768847 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 98825324 AO integrals were read. + 116408043 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 190301593 AO integrals were read. + 227998164 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145331553 AO integrals were read. + 175771492 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3465679 1 185 1.9424862 2 + 2 -31.9286110 1 186 2.1860209 2 + 3 -27.4030148 1 187 2.1867592 2 + 4 -20.6807155 1 188 2.2958184 2 + 5 -20.6572499 1 189 2.3853003 2 + 6 -20.6572499 1 190 2.4055190 2 + 7 -11.3978899 1 191 2.5235379 2 + 8 -11.3828385 1 192 2.5456701 2 + 9 -11.3828365 1 193 2.5907256 2 + 10 -4.1227135 1 194 2.7529921 2 + 11 -2.6995684 1 195 2.8116517 2 + 12 -1.5332937 1 196 2.8618473 2 + 13 -1.5111378 1 197 2.9115202 2 + 14 -1.5109399 1 198 2.9338541 2 + 15 -0.8589790 1 199 2.9794495 2 + 16 -0.8066946 1 200 3.0830952 2 + 17 -0.8063160 1 201 3.1717099 2 + 18 -0.7297179 1 202 3.3437028 2 + 19 -0.6697648 1 203 3.3685567 2 + 20 -0.6495127 1 204 3.3886607 2 + 21 -0.6235964 1 205 3.4509842 2 + 22 -0.6007045 1 206 3.5859490 2 + 23 -0.3410287 1 207 3.7999558 2 + 24 -27.4030148 2 208 3.8549216 2 + 25 -20.6572499 2 209 3.9849269 2 + 26 -11.3828365 2 210 4.0324180 2 + 27 -2.6995684 2 211 4.0527817 2 + 28 -1.5109399 2 212 4.6502194 2 + 29 -0.8063160 2 213 4.6762691 2 + 30 -0.6697648 2 214 4.6964523 2 + 31 -0.6495127 2 215 4.9691701 2 + 32 -0.6401607 2 216 5.0726161 2 + 33 -0.6235964 2 217 5.5054444 2 + 34 -0.3410287 2 218 5.5251014 2 + 35 -27.4137527 3 219 5.5257896 2 + 36 -20.6807158 3 220 5.8561482 2 + 37 -11.3978903 3 221 5.9339008 2 + 38 -2.7110834 3 222 6.1653109 2 + 39 -1.5331596 3 223 6.7401658 2 + 40 -0.8257130 3 224 6.7701330 2 + 41 -0.6741131 3 225 6.8449789 2 + 42 -0.6685581 3 226 6.8538299 2 + 43 -0.6338234 3 227 6.8813312 2 + 44 -0.6051987 3 228 7.0392948 2 + 45 -0.4749663 3 229 7.2667669 2 + 46 -0.6741131 4 230 7.2942196 2 + 47 -0.6338234 4 231 7.2960974 2 + 48 -0.4749663 4 232 7.5106066 2 + 49 0.0708494 1 233 8.1319375 2 + 50 0.1030019 1 234 9.0629875 2 + 51 0.1362240 1 235 9.2125141 2 + 52 0.1516689 1 236 9.8323463 2 + 53 0.2574657 1 237 9.9511921 2 + 54 0.3301410 1 238 15.0143035 2 + 55 0.3309136 1 239 0.0975241 3 + 56 0.3516468 1 240 0.0998973 3 + 57 0.4159104 1 241 0.1498853 3 + 58 0.4635184 1 242 0.2153400 3 + 59 0.4862989 1 243 0.3913025 3 + 60 0.5564244 1 244 0.4098974 3 + 61 0.5893047 1 245 0.4460279 3 + 62 0.6393333 1 246 0.5126276 3 + 63 0.6673616 1 247 0.6027802 3 + 64 0.6938662 1 248 0.6490692 3 + 65 0.7143138 1 249 0.7216149 3 + 66 0.7597866 1 250 0.7580218 3 + 67 0.7610429 1 251 0.8446516 3 + 68 0.8388428 1 252 0.8651137 3 + 69 0.8911997 1 253 0.9175035 3 + 70 0.8955610 1 254 0.9756922 3 + 71 0.9432662 1 255 0.9911435 3 + 72 1.0824214 1 256 1.0618025 3 + 73 1.0852352 1 257 1.1456918 3 + 74 1.1177082 1 258 1.2964188 3 + 75 1.1975514 1 259 1.4413232 3 + 76 1.2548738 1 260 1.4886003 3 + 77 1.2930634 1 261 1.5992313 3 + 78 1.3292378 1 262 1.7191028 3 + 79 1.3715509 1 263 1.8318959 3 + 80 1.4871552 1 264 1.8754291 3 + 81 1.4932848 1 265 2.1851644 3 + 82 1.5560957 1 266 2.2260020 3 + 83 1.7598106 1 267 2.2946609 3 + 84 1.7601268 1 268 2.3502778 3 + 85 1.8884016 1 269 2.3890090 3 + 86 1.9358745 1 270 2.4412173 3 + 87 1.9424862 1 271 2.4904235 3 + 88 2.0233396 1 272 2.5467964 3 + 89 2.1867592 1 273 2.7301149 3 + 90 2.2806625 1 274 2.7796362 3 + 91 2.2958184 1 275 2.9142549 3 + 92 2.4046715 1 276 2.9229201 3 + 93 2.4055190 1 277 2.9817331 3 + 94 2.5235379 1 278 3.1200438 3 + 95 2.5311988 1 279 3.1748890 3 + 96 2.5456701 1 280 3.1814233 3 + 97 2.5907256 1 281 3.3127818 3 + 98 2.6569892 1 282 3.3575868 3 + 99 2.8116517 1 283 3.3851770 3 + 100 2.8127264 1 284 3.4722844 3 + 101 2.9115202 1 285 3.5206312 3 + 102 2.9209707 1 286 3.8154985 3 + 103 2.9794495 1 287 3.8616892 3 + 104 3.0830952 1 288 3.9053850 3 + 105 3.1717099 1 289 4.0718336 3 + 106 3.2145582 1 290 4.0894324 3 + 107 3.3404591 1 291 4.6449623 3 + 108 3.3437028 1 292 4.6764598 3 + 109 3.3685567 1 293 4.6888196 3 + 110 3.3886607 1 294 4.9083516 3 + 111 3.4517121 1 295 5.3540817 3 + 112 3.5050716 1 296 5.5070988 3 + 113 3.5859490 1 297 5.5255962 3 + 114 3.7999558 1 298 5.5268393 3 + 115 3.8398001 1 299 5.6740534 3 + 116 3.8549216 1 300 5.9119980 3 + 117 3.9849269 1 301 5.9767596 3 + 118 4.0527817 1 302 6.7431404 3 + 119 4.1085257 1 303 6.7492112 3 + 120 4.2474062 1 304 6.7634032 3 + 121 4.6502194 1 305 6.8254735 3 + 122 4.6762691 1 306 6.9870656 3 + 123 4.7319460 1 307 7.0019755 3 + 124 4.8986467 1 308 7.2640236 3 + 125 4.9691701 1 309 7.2831914 3 + 126 5.0726161 1 310 7.2865037 3 + 127 5.1307912 1 311 7.4950747 3 + 128 5.3341885 1 312 8.3208806 3 + 129 5.5066269 1 313 9.0900444 3 + 130 5.5257896 1 314 9.1254948 3 + 131 5.8561482 1 315 9.6250342 3 + 132 5.9244261 1 316 10.2605699 3 + 133 5.9339008 1 317 15.1909158 3 + 134 6.1653109 1 318 0.0975241 4 + 135 6.4077571 1 319 0.2153400 4 + 136 6.7401658 1 320 0.4098974 4 + 137 6.7701330 1 321 0.4460279 4 + 138 6.7818336 1 322 0.6027802 4 + 139 6.8538299 1 323 0.8184624 4 + 140 6.8813312 1 324 0.8446516 4 + 141 6.9866551 1 325 0.8651137 4 + 142 7.0392948 1 326 0.9756922 4 + 143 7.1121522 1 327 0.9911435 4 + 144 7.2667669 1 328 1.1456918 4 + 145 7.2942196 1 329 1.4413232 4 + 146 7.4588070 1 330 1.7191028 4 + 147 7.5106066 1 331 1.7758223 4 + 148 7.5363480 1 332 1.8318959 4 + 149 8.0194423 1 333 1.8754291 4 + 150 8.1319375 1 334 2.2260020 4 + 151 8.2153911 1 335 2.2946609 4 + 152 9.0629875 1 336 2.3890090 4 + 153 9.2125141 1 337 2.4904235 4 + 154 9.4320072 1 338 2.7301149 4 + 155 9.9511921 1 339 2.8610363 4 + 156 10.1769694 1 340 2.9229201 4 + 157 14.7898103 1 341 3.1057140 4 + 158 14.9732001 1 342 3.1200438 4 + 159 15.0143035 1 343 3.1748890 4 + 160 0.1030019 2 344 3.2546917 4 + 161 0.1362240 2 345 3.3127818 4 + 162 0.1437132 2 346 3.3575868 4 + 163 0.1516689 2 347 3.3851770 4 + 164 0.3309136 2 348 3.5206312 4 + 165 0.4635183 2 349 3.8616892 4 + 166 0.4862989 2 350 4.0718336 4 + 167 0.5257036 2 351 4.6449623 4 + 168 0.5564244 2 352 4.6888196 4 + 169 0.6673616 2 353 5.5052903 4 + 170 0.6938662 2 354 5.5255962 4 + 171 0.7610429 2 355 5.6740534 4 + 172 0.8388428 2 356 5.9117817 4 + 173 0.8911997 2 357 5.9119980 4 + 174 0.9004101 2 358 5.9767596 4 + 175 0.9432662 2 359 6.7431404 4 + 176 1.0852352 2 360 6.7492112 4 + 177 1.1177082 2 361 6.7539561 4 + 178 1.1649230 2 362 6.7634032 4 + 179 1.2548738 2 363 6.9870656 4 + 180 1.3292378 2 364 7.2640236 4 + 181 1.4871552 2 365 7.2865037 4 + 182 1.5560957 2 366 8.9738322 4 + 183 1.7598106 2 367 9.1254948 4 + 184 1.8884016 2 368 9.6250342 4 +------------------------------------------------------------------------ + -261.34656788933393 -31.928610960120555 -27.403014777947096 -20.680715504332245 -20.657249942159371 -20.657249913290205 -11.397889939991813 -11.382838541146745 -11.382836542120328 -4.1227134540214774 -2.6995684351733296 -1.5332936966657451 -1.5111378490982821 -1.5109399283652194 -0.85897901219206663 -0.80669461197926429 -0.80631596740135381 -0.72971788544336802 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0.76104290659089358 0.83884278859855854 0.89119974176972816 0.89556100726182075 0.94326620065477229 1.0824214140724071 1.0852351992917149 1.1177082334394661 1.1975513618406717 1.2548737545477020 1.2930634009706097 1.3292377779894384 1.3715508726099204 1.4871551638883200 1.4932847890567558 1.5560956784534432 1.7598105803645490 1.7601267944311203 1.8884016397500900 1.9358744655078051 1.9424861810383609 2.0233395979086417 2.1867592283217991 2.2806624745357715 2.2958183505331617 2.4046714700036986 2.4055190190846862 2.5235378945924465 2.5311988026556289 2.5456701053974609 2.5907255776834890 2.6569892159186805 2.8116517005028259 2.8127263529370046 2.9115201882689603 2.9209706509659097 2.9794495046731218 3.0830951980566446 3.1717098975332370 3.2145581601253133 3.3404590690100293 3.3437028409360159 3.3685567265581993 3.3886606523953486 3.4517121354986244 3.5050716049029247 3.5859490125878191 3.7999557892668507 3.8398001295227866 3.8549215777886605 3.9849269065864683 4.0527816736334810 4.1085256687068057 4.2474062464293967 4.6502194448785721 4.6762691409340658 4.7319459552660499 4.8986466985238399 4.9691701494745137 5.0726161037250463 5.1307911508575819 5.3341884959414543 5.5066268784760268 5.5257895930362215 5.8561482187380234 5.9244260680355536 5.9339008183883086 6.1653109019125596 6.4077570881303503 6.7401658013014609 6.7701330250049230 6.7818336431234263 6.8538299003010863 6.8813311594588198 6.9866550744086080 7.0392948391270203 7.1121522437053901 7.2667669054212665 7.2942196245961757 7.4588069800576235 7.5106066125299211 7.5363479564601015 8.0194422668735754 8.1319374675480738 8.2153911059701734 9.0629874800894878 9.2125141022531949 9.4320072146159752 9.9511921087056940 10.176969401968522 14.789810272220350 14.973200107638601 15.014303514015499 0.10300191593659595 0.13622395756388028 0.14371320693458250 0.15166887249263233 0.33091363824669812 0.46351834970156131 0.48629887486459239 0.52570357643380383 0.55642438816635120 0.66736159388783678 0.69386616663748968 0.76104290658143270 0.83884278858806272 0.89119974171793637 0.90041005505206140 0.94326620061233823 1.0852351984839377 1.1177082316931009 1.1649229901109535 1.2548737518443696 1.3292377767397223 1.4871551633106677 1.5560956784328568 1.7598105803049120 1.8884016396883925 1.9424861808881000 2.1860209121487744 2.1867592281504011 2.2958183504783976 2.3853002956194866 2.4055190189158449 2.5235378945536500 2.5456701053804283 2.5907255774932114 2.7529920631000224 2.8116517000092460 2.8618472995313695 2.9115201880297263 2.9338540928409933 2.9794495045956224 3.0830951979708199 3.1717098975244626 3.3437028408850629 3.3685567265409602 3.3886606516157762 3.4509841550888387 3.5859490125779905 3.7999557875559478 3.8549215771410408 3.9849269065832553 4.0324180436410781 4.0527816736222153 4.6502194448766270 4.6762691408688610 4.6964522953513299 4.9691701486991127 5.0726161036532149 5.5054444012086270 5.5251014046082432 5.5257895930336502 5.8561482187293237 5.9339008183902315 6.1653109018901011 6.7401658013006269 6.7701330250045970 6.8449789440067716 6.8538299002853895 6.8813311594565834 7.0392948390638290 7.2667669054129016 7.2942196245835262 7.2960974178442095 7.5106066125097870 8.1319374675637803 9.0629874800882799 9.2125141021892656 9.8323462696908948 9.9511921086498720 15.014303513933424 9.7524094379324036E-002 9.9897292984297600E-002 0.14988533282345662 0.21534004797732317 0.39130246425572285 0.40989737097782086 0.44602792585583406 0.51262763480226636 0.60278016334481621 0.64906917014311039 0.72161493974743662 0.75802178087482008 0.84465156705348754 0.86511370723716841 0.91750349588031421 0.97569223672638017 0.99114349033931315 1.0618024881387773 1.1456918419652493 1.2964188276365201 1.4413231772270374 1.4886002533301750 1.5992313081816736 1.7191027862261004 1.8318958805066259 1.8754291189780576 2.1851643501615943 2.2260020376010359 2.2946609163276341 2.3502778219695917 2.3890089533584016 2.4412172990267527 2.4904234967552599 2.5467963807674026 2.7301148901481591 2.7796362025683763 2.9142548748759820 2.9229201341825179 2.9817331317120210 3.1200438296619053 3.1748890076757319 3.1814232754254772 3.3127818001238873 3.3575867993790474 3.3851769668178933 3.4722843955465885 3.5206311671870716 3.8154985456314883 3.8616892312962383 3.9053850009572963 4.0718335543045452 4.0894323596126902 4.6449622622330544 4.6764598206612149 4.6888195552977523 4.9083516058928387 5.3540816635122646 5.5070988421429732 5.5255962039199638 5.5268392942988429 5.6740534038773873 5.9119980042877796 5.9767596444826747 6.7431404490093554 6.7492111624404068 6.7634031677527071 6.8254735477828206 6.9870656084169589 7.0019754997355914 7.2640236071251278 7.2831913647982853 7.2865036990930978 7.4950746810914550 8.3208805976682640 9.0900443649603861 9.1254947798827075 9.6250341560275068 10.260569881517508 15.190915803240195 9.7524094380244813E-002 0.21534004797912618 0.40989737097748541 0.44602792585544337 0.60278016334574858 0.81846235873633699 0.84465156705348388 0.86511370723728764 0.97569223672520744 0.99114349033877025 1.1456918419634949 1.4413231772287880 1.7191027862258934 1.7758223248835849 1.8318958805059335 1.8754291189782517 2.2260020376025316 2.2946609163325249 2.3890089533616479 2.4904234967593153 2.7301148901497823 2.8610363222392974 2.9229201341846545 3.1057139545131123 3.1200438296620838 3.1748890076746132 3.2546916624890607 3.3127818001239846 3.3575867993771311 3.3851769668176392 3.5206311671879305 3.8616892312970577 4.0718335543074726 4.6449622622366640 4.6888195553039855 5.5052902927050242 5.5255962039225182 5.6740534038792347 5.9117817294190909 5.9119980042876623 5.9767596444812110 6.7431404490089530 6.7492111624414655 6.7539561470738816 6.7634031677499991 6.9870656084185523 7.2640236071262620 7.2865036990950385 8.9738321798942060 9.1254947798830202 9.6250341560263113 + @CHECKOUT-I, Total execution time (CPU/WALL): 1884.13/ 351.50 seconds. +--executable xvtran finished with status 0 in 351.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330707304 + PPPH 198338322 + PPHH 29797890 + PHPH 15301522 + PHHH 4617935 + HHHH 183573 + + TOTAL 578946546 + @CHECKOUT-I, Total execution time (CPU/WALL): 76.31/ 72.52 seconds. +--executable xintprc finished with status 0 in 73.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.46/ 13.52 seconds. +--executable xfillfc finished with status 0 in 13.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00155 2.00131 2.00131 2.00032 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98068 1.98046 1.98046 1.98046 1.98037 + 1.96180 1.96145 1.96144 1.96144 1.96100 1.95397 1.93862 1.93862 + 1.93800 1.93785 1.93785 1.93702 1.93702 1.93606 1.93177 1.93177 + 1.93158 1.93158 1.92847 1.91540 1.89880 1.89880 1.87752 1.87752 + 0.11741 0.11741 0.10494 0.10494 0.07639 0.07603 0.07276 0.07237 + 0.07237 0.06196 0.06196 0.02684 0.02546 0.02546 0.02507 0.02328 + 0.02263 0.02263 0.01990 0.01796 0.01796 0.01560 0.01288 0.01288 + 0.01241 0.01240 0.01212 0.01155 0.01155 0.01021 0.00932 0.00932 + 0.00926 0.00907 0.00907 0.00886 0.00884 0.00884 0.00878 0.00878 + 0.00822 0.00822 0.00813 0.00802 0.00802 0.00801 0.00799 0.00759 + 0.00715 0.00715 0.00711 0.00701 0.00701 0.00692 0.00692 0.00668 + 0.00668 0.00625 0.00625 0.00564 0.00563 0.00563 0.00553 0.00539 + 0.00539 0.00456 0.00444 0.00444 0.00427 0.00401 0.00401 0.00343 + 0.00343 0.00325 0.00313 0.00313 0.00313 0.00296 0.00273 0.00273 + 0.00257 0.00257 0.00246 0.00245 0.00240 0.00240 0.00224 0.00222 + 0.00222 0.00221 0.00221 0.00182 0.00171 0.00171 0.00170 0.00166 + 0.00166 0.00149 0.00149 0.00143 0.00141 0.00141 0.00139 0.00139 + 0.00137 0.00136 0.00119 0.00115 0.00112 0.00109 0.00109 0.00104 + 0.00104 0.00095 0.00095 0.00090 0.00090 0.00089 0.00086 0.00086 + 0.00082 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00050 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00049 0.00049 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00036 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00028 + 0.00028 0.00028 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00022 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00019 + 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 0.00018 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2409.97/ 385.43 seconds. +--executable xdens finished with status 0 in 385.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 156.43/ 128.53 seconds. +--executable xanti finished with status 0 in 128.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2477.32/ 81.47 seconds. +--executable xbcktrn finished with status 0 in 81.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000004 + C #2 y -2.7797089511 + C #2 z -0.0000000001 + C #3 x -2.3828193483 + C #3 z -1.3757213922 + C #4 z 1.3757213922 + O #5 y 3.3834558650 + O #5 z -0.0000000000 + O #6 x 2.8654497214 + O #6 z 1.6543681679 + O #7 z -1.6543681682 + + + FE#1 0.0000000000 0.0000000000 0.0000000004 + C #2 1 0.0000000000 -1.3898544755 -0.0000000001 + C #2 2 0.0000000000 1.3898544755 -0.0000000001 + C #3 1 -1.1914096741 0.0000000000 -0.6878606961 + C #3 2 1.1914096741 0.0000000000 -0.6878606961 + C #4 0.0000000000 0.0000000000 1.3757213922 + O #5 1 0.0000000000 1.6917279325 -0.0000000000 + O #5 2 0.0000000000 -1.6917279325 -0.0000000000 + O #6 1 1.4327248607 0.0000000000 0.8271840840 + O #6 2 -1.4327248607 0.0000000000 0.8271840840 + O #7 0.0000000000 0.0000000000 -1.6543681682 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000167 + C #2 y -15.3210011053 + C #2 z 0.0000000080 + C #3 x -16.1322721500 + C #3 z -9.3139716670 + C #4 z 9.3139716670 + O #5 y -118.9809066896 + O #5 z -0.0000000000 + O #6 x -100.8034316285 + O #6 z -58.1988883854 + O #7 z 58.1988883942 + + + FE#1 0.0000000000 0.0000000000 -0.0000000167 + C #2 1 0.0000000000 -7.6605005526 0.0000000040 + C #2 2 0.0000000000 7.6605005526 0.0000000040 + C #3 1 -8.0661360750 0.0000000000 -4.6569858335 + C #3 2 8.0661360750 0.0000000000 -4.6569858335 + C #4 0.0000000000 0.0000000000 9.3139716670 + O #5 1 0.0000000000 -59.4904533448 -0.0000000000 + O #5 2 0.0000000000 59.4904533448 -0.0000000000 + O #6 1 -50.4017158143 0.0000000000 -29.0994441927 + O #6 2 50.4017158143 0.0000000000 -29.0994441927 + O #7 0.0000000000 0.0000000000 58.1988883942 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000003 + C #2 y -0.9648588756 + C #2 z -0.0000000002 + C #3 x -0.7970494721 + C #3 z -0.4601767272 + C #4 z 0.4601767273 + O #5 y 1.4769230699 + O #5 z 0.0000000000 + O #6 x 1.2280983190 + O #6 z 0.7090428950 + O #7 z -0.7090428953 + + + FE#1 0.0000000000 0.0000000000 0.0000000003 + C #2 1 0.0000000000 -0.4824294378 -0.0000000001 + C #2 2 0.0000000000 0.4824294378 -0.0000000001 + C #3 1 -0.3985247361 0.0000000000 -0.2300883636 + C #3 2 0.3985247361 0.0000000000 -0.2300883636 + C #4 0.0000000000 0.0000000000 0.4601767273 + O #5 1 0.0000000000 0.7384615349 0.0000000000 + O #5 2 0.0000000000 -0.7384615349 0.0000000000 + O #6 1 0.6140491595 0.0000000000 0.3545214475 + O #6 2 -0.6140491595 0.0000000000 0.3545214475 + O #7 0.0000000000 0.0000000000 -0.7090428953 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.70 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000160 + C #2 y 1.3992058463 + C #2 z -0.0000000077 + C #3 x 4.0244010125 + C #3 z 2.3234890064 + C #4 z -2.3234890065 + O #5 y 68.1428942952 + O #5 z 0.0000000001 + O #6 x 57.2902313240 + O #6 z 33.0765304763 + O #7 z -33.0765304846 + + + FE#1 0.0000000000 0.0000000000 0.0000000160 + C #2 1 0.0000000000 0.6996029231 -0.0000000038 + C #2 2 0.0000000000 -0.6996029231 -0.0000000038 + C #3 1 2.0122005063 0.0000000000 1.1617445032 + C #3 2 -2.0122005063 0.0000000000 1.1617445032 + C #4 0.0000000000 0.0000000000 -2.3234890065 + O #5 1 0.0000000000 34.0714471476 0.0000000000 + O #5 2 0.0000000000 -34.0714471476 0.0000000000 + O #6 1 28.6451156620 0.0000000000 16.5382652382 + O #6 2 -28.6451156620 0.0000000000 16.5382652382 + O #7 0.0000000000 0.0000000000 -33.0765304846 + + + Evaluation of 2e integral derivatives required 8565.69 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y -0.0490598257 + C #2 z 0.0000000000 + C #3 x -0.0415774031 + C #3 z -0.0240047249 + C #4 z 0.0240047249 + O #5 y 0.0328966223 + O #5 z -0.0000000000 + O #6 x 0.0293044211 + O #6 z 0.0169189154 + O #7 z -0.0169189154 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.0245299129 0.0000000000 + C #2 2 0.0000000000 0.0245299129 0.0000000000 + C #3 1 -0.0207887016 0.0000000000 -0.0120023624 + C #3 2 0.0207887016 0.0000000000 -0.0120023624 + C #4 0.0000000000 0.0000000000 0.0240047249 + O #5 1 0.0000000000 0.0164483112 -0.0000000000 + O #5 2 0.0000000000 -0.0164483112 -0.0000000000 + O #6 1 0.0146522106 0.0000000000 0.0084594577 + O #6 2 -0.0146522106 0.0000000000 0.0084594577 + O #7 0.0000000000 0.0000000000 -0.0169189154 + + + Molecular gradient norm 0.883E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8569.36/ 602.75 seconds. +--executable xvdint finished with status 0 in 603.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000187 + 0.000000000000000 -0.024529912853090 0.000000000000227 + 0.000000000000000 0.024529912853090 0.000000000000227 + -0.020788701551873 0.000000000000000 -0.012002362437053 + 0.020788701551873 0.000000000000000 -0.012002362437053 + 0.000000000000000 0.000000000000000 0.024004724873842 + 0.000000000000000 0.016448311154357 -0.000000000000010 + 0.000000000000000 -0.016448311154357 -0.000000000000010 + 0.014652210574555 0.000000000000000 0.008459457718945 + -0.014652210574555 0.000000000000000 0.008459457718945 + 0.000000000000000 0.000000000000000 -0.016918915438062 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.469328023699388 0.024529912853090 + [rFeCE] 3.471906689672373 0.024004724874042 + [a90 ] 1.570796326794897 0.000000000000083 + [rFeCE] 3.471906689672373 0.024004724874042 + [a120 ] 2.094395102393195 -0.000000000001242 + [dn90 ] -1.570796326794897 0.000000000000377 + [rFeCE] 3.471906689672373 0.024004724874042 + [a120 ] 2.094395102393195 -0.000000000001242 + [d90 ] 1.570796326794897 0.000000000000065 + [rFeCA] 3.469328023699388 0.024529912853090 + [a90 ] 1.570796326794897 0.000000000000083 + [dn90 ] -1.570796326794897 0.000000000000377 + [rFeOA] 5.619832006710877 -0.016448311154357 + [a90 ] 1.570796326794897 0.000000000000083 + [d90 ] 1.570796326794897 0.000000000000065 + [rFeOA] 5.619832006710877 -0.016448311154357 + [a90 ] 1.570796326794897 0.000000000000083 + [dn90 ] -1.570796326794897 0.000000000000377 + [rFeOE] 5.627172316872191 -0.016918915438445 + [a90 ] 1.570796326794897 0.000000000000083 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.627172316872191 -0.016918915438445 + [a90 ] 1.570796326794897 0.000000000000083 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.627172316872191 -0.016918915438445 + [a90 ] 1.570796326794897 0.000000000000083 + [d0 ] -0.000000000000000 -0.000000000000000 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.363530 0.440947 -0.281882 -0.351506 + rFeCE 0.440947 1.533819 -0.334413 -0.417625 + rFeOA -0.281882 -0.334413 1.164108 0.209096 + rFeOE -0.351506 -0.417625 0.209096 1.265932 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.429127 0.615444 0.409821 0.518774 + rFeCE 0.400256 -0.578506 -0.340232 0.623994 + rFeOA 0.540655 0.370531 -0.661704 -0.364071 + rFeOE 0.602776 -0.386350 0.527672 -0.457119 + The eigenvalues of the Hessian matrix: + 0.92592 1.00000 1.00000 2.40147 + Gradients along Hessian eigenvectors: + 0.00129 -0.00000 0.00000 0.06581 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01737. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0245299129 -0.0055425369 1.8358893183 1.8303467814 + rFeCE 0.0240047249 -0.0053940893 1.8372538895 1.8318598002 + rFeOA -0.0164483112 0.0034515950 2.9738870124 2.9773386074 + rFeOE -0.0169189154 0.0035708015 2.9777713373 2.9813421388 +-------------------------------------------------------------------------- + Minimum force: 0.016448311 / RMS force: 0.020825106 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264377160 0.0264377160 0.0308007150 + Rotational constants (in MHz): + 792.5828964813 792.5828964813 923.3823359805 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45885415 -0.00000000 + C 6 -2.99793169 0.00000000 -1.73085667 + C 6 -0.00000000 -0.00000000 3.46171334 + C 6 2.99793169 -0.00000000 -1.73085667 + C 6 -0.00000000 3.45885415 0.00000000 + O 8 -0.00000000 -5.62635458 -0.00000000 + O 8 -0.00000000 5.62635458 0.00000000 + O 8 -4.87911798 0.00000000 -2.81696008 + O 8 -0.00000000 -0.00000000 5.63392015 + O 8 4.87911798 -0.00000000 -2.81696008 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.83035 0.00000 + C [ 3] 1.83186 2.58957 0.00000 + C [ 4] 1.83186 2.58957 3.17287 0.00000 + C [ 5] 1.83186 2.58957 3.17287 3.17287 0.00000 + C [ 6] 1.83035 3.66069 2.58957 2.58957 2.58957 + O [ 7] 2.97734 1.14699 3.49575 3.49575 3.49575 + O [ 8] 2.97734 4.80769 3.49575 3.49575 3.49575 + O [ 9] 2.98134 3.49837 1.14948 4.20779 4.20779 + O [10] 2.98134 3.49837 4.20779 1.14948 4.20779 + O [11] 2.98134 3.49837 4.20779 4.20779 1.14948 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.80769 0.00000 + O [ 8] 1.14699 5.95468 0.00000 + O [ 9] 3.49837 4.21342 4.21342 0.00000 + O [10] 3.49837 4.21342 4.21342 5.16384 0.00000 + O [11] 3.49837 4.21342 4.21342 5.16384 5.16384 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264377160 0.0308007150 0.0264377160 + Rotational constants (in MHz): + 792.5828964813 923.3823359805 792.5828964813 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.91/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4327.30/ 196.05 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4328.57/ 196.32 seconds. +--executable xvmol finished with status 0 in 196.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.50/ 0.16 seconds. +--executable xvmol2ja finished with status 0 in 0.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.088878975301441 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.117401855776507 0.5844679942D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.131654143647893 0.3168117157D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 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current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.145944014393308 0.5809145698D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.145944014403312 0.1558624341D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.145944014406950 0.5433808781D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 25 -1826.145944014370571 0.1797980964D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 26 -1826.145944014376028 0.2036407132D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 27 -1826.145944014401948 0.1363722646D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999957 + E(SCF)= -1826.145944014380575 0.2563452561D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3520444574 -7111.7506841038 A1' A1 (1) + 2 2 -31.9347004147 -868.9873767475 A1' A1 (1) + 3 225 -27.4197028937 -746.1280481541 A2'' B2 (3) + 4 135 -27.4090592714 -745.8384204682 E' B1 (2) + 5 3 -27.4090592714 -745.8384204682 E' A1 (1) + 6 226 -20.6817885385 -562.7800773187 E B2 (3) + 7 4 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112 251 0.9747694263 26.5248245856 E'' B2 (3) + 113 327 0.9903092889 26.9476857450 E'' A2 (4) + 114 252 0.9903092889 26.9476857450 E'' B2 (3) + 115 253 1.0623156472 28.9070783668 A2'' B2 (3) + 116 47 1.0786110478 29.3504987612 A1' A1 (1) + 117 162 1.0823297318 29.4516892983 E' B1 (2) + 118 48 1.0823297318 29.4516892986 E' A1 (1) + 119 163 1.1151093679 30.3436685428 E' B1 (2) + 120 49 1.1151093680 30.3436685452 E' A1 (1) + 121 328 1.1424798088 31.0884561049 E'' A2 (4) + 122 254 1.1424798088 31.0884561050 E'' B2 (3) + 123 164 1.1612760407 31.5999275772 A2' B1 (2) + 124 50 1.1950677918 32.5194478715 A1' A1 (1) + 125 51 1.2517139443 34.0608680464 E' A1 (1) + 126 165 1.2517139445 34.0608680507 E' B1 (2) + 127 52 1.2887755231 35.0693648766 A1' A1 (1) + 128 255 1.2894848242 35.0886659410 A2'' B2 (3) + 129 53 1.3279499201 36.1353544115 E' A1 (1) + 130 166 1.3279499202 36.1353544143 E' B1 (2) + 131 54 1.3611270458 37.0381498984 A1' A1 (1) + 132 329 1.4382943882 39.1379800405 E'' A2 (4) + 133 256 1.4382943882 39.1379800405 E'' B2 (3) + 134 167 1.4844875504 40.3949598870 E' B1 (2) + 135 55 1.4844875505 40.3949598893 E' A1 (1) + 136 257 1.4862812567 40.4437691169 A2'' B2 (3) + 137 56 1.4965933996 40.7243767913 A1' A1 (1) + 138 57 1.5527926851 42.2536370944 E' A1 (1) + 139 168 1.5527926851 42.2536370947 E' B1 (2) + 140 258 1.5975746958 43.4722175569 A2'' B2 (3) + 141 330 1.7146800213 46.6588154684 E'' A2 (4) + 142 259 1.7146800213 46.6588154685 E'' B2 (3) + 143 58 1.7561891749 47.7883369625 A1' A1 (1) + 144 169 1.7563668898 47.7931728300 E' B1 (2) + 145 59 1.7563668898 47.7931728302 E' A1 (1) + 146 331 1.7734515672 48.2580705354 A1'' A2 (4) + 147 332 1.8288669260 49.7659991105 E'' A2 (4) + 148 260 1.8288669260 49.7659991105 E'' B2 (3) + 149 333 1.8713285071 50.9214374740 E'' A2 (4) + 150 261 1.8713285071 50.9214374740 E'' B2 (3) + 151 60 1.8846062113 51.2827421731 E' A1 (1) + 152 170 1.8846062113 51.2827421731 E' B1 (2) + 153 61 1.9349690664 52.6531851341 A1' A1 (1) + 154 171 1.9396891006 52.7816237936 E' B1 (2) + 155 62 1.9396891006 52.7816237940 E' A1 (1) + 156 63 2.0227693254 55.0423516425 A1' A1 (1) + 157 172 2.1781876440 59.2714990984 A2' B1 (2) + 158 173 2.1812300754 59.3542878646 E' B1 (2) + 159 64 2.1812300754 59.3542878652 E' A1 (1) + 160 262 2.1818375188 59.3708172417 A2'' B2 (3) + 161 334 2.2190244326 60.3827246089 E'' A2 (4) + 162 263 2.2190244326 60.3827246090 E'' B2 (3) + 163 65 2.2820627027 62.0980831453 A1' A1 (1) + 164 174 2.2950492589 62.4514653065 E' B1 (2) + 165 66 2.2950492590 62.4514653074 E' A1 (1) + 166 335 2.2980945247 62.5343312002 E'' A2 (4) + 167 264 2.2980945247 62.5343312003 E'' B2 (3) + 168 265 2.3506341173 63.9640061999 A2'' B2 (3) + 169 336 2.3862617108 64.9334823053 E'' A2 (4) + 170 266 2.3862617108 64.9334823054 E'' B2 (3) + 171 175 2.3868524646 64.9495575333 A2' B1 (2) + 172 67 2.3959054157 65.1959008558 A1' A1 (1) + 173 68 2.4095479367 65.5671327273 E' A1 (1) + 174 176 2.4095479367 65.5671327274 E' B1 (2) + 175 267 2.4379688636 66.3405054653 A2'' B2 (3) + 176 268 2.4920015488 67.8108095786 E'' B2 (3) + 177 337 2.4920015488 67.8108095786 E'' A2 (4) + 178 177 2.5192652814 68.5526934583 E' B1 (2) + 179 69 2.5192652814 68.5526934585 E' A1 (1) + 180 70 2.5258455279 68.7317510692 A1' A1 (1) + 181 71 2.5394662109 69.1023886965 E' A1 (1) + 182 178 2.5394662109 69.1023886966 E' B1 (2) + 183 269 2.5421366153 69.1750540935 A2'' B2 (3) + 184 179 2.5900271021 70.4782204929 E' B1 (2) + 185 72 2.5900271022 70.4782204930 E' A1 (1) + 186 73 2.6418366131 71.8880289580 A1' A1 (1) + 187 338 2.7277714670 74.2264352152 E'' A2 (4) + 188 270 2.7277714670 74.2264352152 E'' B2 (3) + 189 180 2.7522747461 74.8932033371 A2' B1 (2) + 190 271 2.7673869629 75.3044276639 A2'' B2 (3) + 191 74 2.8019285543 76.2443521512 A1' A1 (1) + 192 181 2.8031512868 76.2776243942 E' B1 (2) + 193 75 2.8031512869 76.2776243954 E' A1 (1) + 194 339 2.8578839829 77.7669767702 A1'' A2 (4) + 195 182 2.8590253654 77.7980353669 A2' B1 (2) + 196 76 2.9072851250 79.1112501898 E' A1 (1) + 197 183 2.9072851250 79.1112501898 E' B1 (2) + 198 272 2.9146806031 79.3124913785 A2'' B2 (3) + 199 77 2.9196562263 79.4478849702 A1' A1 (1) + 200 273 2.9208390258 79.4800705806 E'' B2 (3) + 201 340 2.9208390258 79.4800705807 E'' A2 (4) + 202 184 2.9333107874 79.8194444685 A2' B1 (2) + 203 274 2.9798248031 81.0851551831 A2'' B2 (3) + 204 185 2.9814957628 81.1306243064 E' B1 (2) + 205 78 2.9814957628 81.1306243069 E' A1 (1) + 206 79 3.0768136558 83.7243560382 E' A1 (1) + 207 186 3.0768136558 83.7243560382 E' B1 (2) + 208 341 3.0986230747 84.3178204964 A1'' A2 (4) + 209 275 3.1150653884 84.7652386008 E'' B2 (3) + 210 342 3.1150653884 84.7652386008 E'' A2 (4) + 211 187 3.1664489323 86.1634559134 E' B1 (2) + 212 80 3.1664489323 86.1634559135 E' A1 (1) + 213 343 3.1709859502 86.2869144466 E'' A2 (4) + 214 276 3.1709859502 86.2869144466 E'' B2 (3) + 215 277 3.1813877671 86.5699622745 A2'' B2 (3) + 216 81 3.2107230549 87.3682160374 A1' A1 (1) + 217 344 3.2536203838 88.5355117012 A1'' A2 (4) + 218 345 3.3120742828 90.1261231585 E'' A2 (4) + 219 278 3.3120742828 90.1261231585 E'' B2 (3) + 220 82 3.3411833609 90.9182214442 A1' A1 (1) + 221 188 3.3423703934 90.9505222410 E' B1 (2) + 222 83 3.3423703935 90.9505222411 E' A1 (1) + 223 346 3.3581352380 91.3795054693 E'' A2 (4) + 224 279 3.3581352380 91.3795054693 E'' B2 (3) + 225 189 3.3669484687 91.6193256698 E' B1 (2) + 226 84 3.3669484687 91.6193256698 E' A1 (1) + 227 347 3.3835609059 92.0713730675 E'' A2 (4) + 228 280 3.3835609059 92.0713730675 E'' B2 (3) + 229 85 3.3866662218 92.1558730102 E' A1 (1) + 230 190 3.3866662218 92.1558730103 E' B1 (2) + 231 191 3.4479541575 93.8236025244 A2' B1 (2) + 232 86 3.4487210612 93.8444710367 A1' A1 (1) + 233 281 3.4747152043 94.5518076288 A2'' B2 (3) + 234 87 3.5005442758 95.2546523983 A1' A1 (1) + 235 282 3.5203597584 95.7938590925 E'' B2 (3) + 236 348 3.5203597584 95.7938590925 E'' A2 (4) + 237 88 3.5886119416 97.6510954168 E' A1 (1) + 238 192 3.5886119416 97.6510954170 E' B1 (2) + 239 89 3.7881757045 103.0815014812 E' A1 (1) + 240 193 3.7881757045 103.0815014828 E' B1 (2) + 241 283 3.8029755481 103.4842257009 A2'' B2 (3) + 242 90 3.8311041944 104.2496450791 A1' A1 (1) + 243 91 3.8510577454 104.7926088049 E' A1 (1) + 244 194 3.8510577454 104.7926088060 E' B1 (2) + 245 349 3.8547932188 104.8942562049 E'' A2 (4) + 246 284 3.8547932188 104.8942562049 E'' B2 (3) + 247 285 3.8998950919 106.1215405642 A2'' B2 (3) + 248 195 3.9775064036 108.2334517256 E' B1 (2) + 249 92 3.9775064036 108.2334517256 E' A1 (1) + 250 196 4.0292225364 109.6407192426 A2' B1 (2) + 251 93 4.0486427503 110.1691701287 E' A1 (1) + 252 197 4.0486427503 110.1691701288 E' B1 (2) + 253 286 4.0680937352 110.6984583348 E'' B2 (3) + 254 350 4.0680937352 110.6984583349 E'' A2 (4) + 255 287 4.0844439709 111.1433708684 A2'' B2 (3) + 256 94 4.1036401930 111.6657266276 A1' A1 (1) + 257 95 4.2429093771 115.4554337914 A1' A1 (1) + 258 288 4.6349714518 126.1239852226 E'' B2 (3) + 259 351 4.6349714518 126.1239852228 E'' A2 (4) + 260 96 4.6400826410 126.2630677514 E' A1 (1) + 261 198 4.6400826410 126.2630677516 E' B1 (2) + 262 97 4.6668991940 126.9927832578 E' A1 (1) + 263 199 4.6668991940 126.9927832580 E' B1 (2) + 264 289 4.6677525561 127.0160044195 A2'' B2 (3) + 265 290 4.6790125907 127.3224055390 E'' B2 (3) + 266 352 4.6790125907 127.3224055390 E'' A2 (4) + 267 200 4.6880901552 127.5694186281 A2' B1 (2) + 268 98 4.7465171052 129.1592967644 A1' A1 (1) + 269 99 4.9102702319 133.6152458766 A1' A1 (1) + 270 291 4.9186499060 133.8432684037 A2'' B2 (3) + 271 100 4.9644155698 135.0886154264 E' A1 (1) + 272 201 4.9644155699 135.0886154282 E' B1 (2) + 273 101 5.0700367929 137.9627150246 E' A1 (1) + 274 202 5.0700367929 137.9627150248 E' B1 (2) + 275 102 5.1081940904 139.0010278761 A1' A1 (1) + 276 103 5.3223863816 144.8294964331 A1' A1 (1) + 277 292 5.3381191026 145.2576055355 A2'' B2 (3) + 278 353 5.5045541442 149.7865332632 A1'' A2 (4) + 279 203 5.5046917263 149.7902770628 A2' B1 (2) + 280 104 5.5057746353 149.8197445151 A1' A1 (1) + 281 293 5.5062741810 149.8333378461 A2'' B2 (3) + 282 204 5.5243144175 150.3242376371 A2' B1 (2) + 283 294 5.5247648402 150.3364942619 E'' B2 (3) + 284 354 5.5247648402 150.3364942619 E'' A2 (4) + 285 205 5.5249802773 150.3423566028 E' B1 (2) + 286 105 5.5249802773 150.3423566028 E' A1 (1) + 287 295 5.5259696559 150.3692789641 A2'' B2 (3) + 288 296 5.6718627150 154.3392309295 E'' B2 (3) + 289 355 5.6718627150 154.3392309296 E'' A2 (4) + 290 206 5.8470600003 159.1065914305 E' B1 (2) + 291 106 5.8470600003 159.1065914305 E' A1 (1) + 292 356 5.8991568367 160.5242184197 A1'' A2 (4) + 293 297 5.8991832460 160.5249370547 E'' B2 (3) + 294 357 5.8991832460 160.5249370547 E'' A2 (4) + 295 107 5.9138453223 160.9239124333 A1' A1 (1) + 296 108 5.9209970195 161.1185200078 E' A1 (1) + 297 207 5.9209970195 161.1185200078 E' B1 (2) + 298 298 5.9649980552 162.3158490605 E'' B2 (3) + 299 358 5.9649980552 162.3158490605 E'' A2 (4) + 300 208 6.1592816540 167.6025745554 E' B1 (2) + 301 109 6.1592816540 167.6025745560 E' A1 (1) + 302 110 6.4007815034 174.1741195490 A1' A1 (1) + 303 299 6.7232106966 182.9478639440 E'' B2 (3) + 304 359 6.7232106966 182.9478639440 E'' A2 (4) + 305 209 6.7377165894 183.3425893549 E' B1 (2) + 306 111 6.7377165894 183.3425893549 E' A1 (1) + 307 300 6.7411606646 183.4363074053 E'' B2 (3) + 308 360 6.7411606646 183.4363074053 E'' A2 (4) + 309 361 6.7522133935 183.7370674486 A1'' A2 (4) + 310 362 6.7611092803 183.9791368347 E'' A2 (4) + 311 301 6.7611092803 183.9791368347 E'' B2 (3) + 312 112 6.7678443875 184.1624084210 E' A1 (1) + 313 210 6.7678443875 184.1624084211 E' B1 (2) + 314 113 6.7784975895 184.4522967827 A1' A1 (1) + 315 302 6.7976206249 184.9726610312 A2'' B2 (3) + 316 211 6.8202857736 185.5894110840 A2' B1 (2) + 317 114 6.8280849312 185.8016369505 E' A1 (1) + 318 212 6.8280849312 185.8016369506 E' B1 (2) + 319 115 6.8515704871 186.4407114178 E' A1 (1) + 320 213 6.8515704871 186.4407114178 E' B1 (2) + 321 116 6.9499672140 189.1182224782 A1' A1 (1) + 322 363 6.9601247716 189.3946236725 E'' A2 (4) + 323 303 6.9601247716 189.3946236725 E'' B2 (3) + 324 304 6.9671896792 189.5868695825 A2'' B2 (3) + 325 214 7.0187207507 190.9891013251 E' B1 (2) + 326 117 7.0187207508 190.9891013263 E' A1 (1) + 327 118 7.0828762755 192.7348619063 A1' A1 (1) + 328 305 7.2646973831 197.6824657763 E'' B2 (3) + 329 364 7.2646973831 197.6824657764 E'' A2 (4) + 330 119 7.2666691019 197.7361189728 E' A1 (1) + 331 215 7.2666691019 197.7361189729 E' B1 (2) + 332 306 7.2839209195 198.2055647965 A2'' B2 (3) + 333 307 7.2858475097 198.2579899790 E'' B2 (3) + 334 365 7.2858475097 198.2579899791 E'' A2 (4) + 335 216 7.2942723062 198.4872403478 E' B1 (2) + 336 120 7.2942723062 198.4872403478 E' A1 (1) + 337 217 7.2955899680 198.5230957493 A2' B1 (2) + 338 121 7.4563652154 202.8980126473 A1' A1 (1) + 339 308 7.4931569642 203.8991670285 A2'' B2 (3) + 340 218 7.5057806495 204.2426749686 E' B1 (2) + 341 122 7.5057806495 204.2426749694 E' A1 (1) + 342 123 7.5299513653 204.9003935842 A1' A1 (1) + 343 124 8.0132020596 218.0503135062 A1' A1 (1) + 344 125 8.1327892663 221.3044468365 E' A1 (1) + 345 219 8.1327892665 221.3044468415 E' B1 (2) + 346 126 8.2182033188 223.6286813673 A1' A1 (1) + 347 309 8.3241204773 226.5108337767 A2'' B2 (3) + 348 366 8.9689735616 244.0581782893 A1'' A2 (4) + 349 127 9.0603687213 246.5451670194 E' A1 (1) + 350 220 9.0603687213 246.5451670195 E' B1 (2) + 351 310 9.0875437822 247.2846380217 A2'' B2 (3) + 352 367 9.1241593733 248.2809989098 E'' A2 (4) + 353 311 9.1241593733 248.2809989098 E'' B2 (3) + 354 128 9.2121748318 250.6760212956 E' A1 (1) + 355 221 9.2121748318 250.6760212961 E' B1 (2) + 356 129 9.4337892230 256.7064554621 A1' A1 (1) + 357 312 9.6231966072 261.8604924127 E'' B2 (3) + 358 368 9.6231966072 261.8604924127 E'' A2 (4) + 359 222 9.8321175524 267.5455203536 A2' B1 (2) + 360 130 9.9532392096 270.8414082041 E' A1 (1) + 361 223 9.9532392096 270.8414082046 E' B1 (2) + 362 131 10.1758945776 276.9001687893 A1' A1 (1) + 363 313 10.2639008976 279.2949425048 A2'' B2 (3) + 364 132 14.5931875666 397.1008219042 A1' A1 (1) + 365 133 14.7663713786 401.8133930109 A1' A1 (1) + 366 224 14.8150086224 403.1368796980 E' B1 (2) + 367 134 14.8150086225 403.1368796999 E' A1 (1) + 368 314 14.9759917960 407.5174545567 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 163.89/ 79.49 seconds. +--executable xvscf finished with status 0 in 79.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50036188 AO integrals were read. + 44182375 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 98788386 AO integrals were read. + 93483465 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 190225022 AO integrals were read. + 182876108 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145268170 AO integrals were read. + 147358091 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5278299 1 176 2.8031513 2 + 2 -1.5057598 1 177 2.8590254 2 + 3 -1.5055551 1 178 2.9072851 2 + 4 -0.8627063 1 179 2.9333108 2 + 5 -0.8071919 1 180 2.9814958 2 + 6 -0.8069365 1 181 3.0768137 2 + 7 -0.7299276 1 182 3.1664489 2 + 8 -0.6681579 1 183 3.3423704 2 + 9 -0.6475582 1 184 3.3669485 2 + 10 -0.6242718 1 185 3.3866662 2 + 11 -0.6041791 1 186 3.4479542 2 + 12 -0.3456574 1 187 3.5886119 2 + 13 -1.5055551 2 188 3.7881757 2 + 14 -0.8071919 2 189 3.8510577 2 + 15 -0.6681579 2 190 3.9775064 2 + 16 -0.6475582 2 191 4.0292225 2 + 17 -0.6372945 2 192 4.0486428 2 + 18 -0.6242718 2 193 4.6400826 2 + 19 -0.3456574 2 194 4.6668992 2 + 20 -1.5276857 3 195 4.6880902 2 + 21 -0.8264290 3 196 4.9644156 2 + 22 -0.6721499 3 197 5.0700368 2 + 23 -0.6684604 3 198 5.5046917 2 + 24 -0.6307499 3 199 5.5243144 2 + 25 -0.6040805 3 200 5.5249803 2 + 26 -0.4790605 3 201 5.8470600 2 + 27 -0.6721499 4 202 5.9209970 2 + 28 -0.6307499 4 203 6.1592817 2 + 29 -0.4790605 4 204 6.7377166 2 + 30 0.0702264 1 205 6.7678444 2 + 31 0.1021971 1 206 6.8202858 2 + 32 0.1316742 1 207 6.8280849 2 + 33 0.1478391 1 208 6.8515705 2 + 34 0.2544342 1 209 7.0187208 2 + 35 0.3278646 1 210 7.2666691 2 + 36 0.3297401 1 211 7.2942723 2 + 37 0.3497035 1 212 7.2955900 2 + 38 0.4148536 1 213 7.5057806 2 + 39 0.4626426 1 214 8.1327893 2 + 40 0.4856512 1 215 9.0603687 2 + 41 0.5561316 1 216 9.2121748 2 + 42 0.5884683 1 217 9.8321176 2 + 43 0.6372763 1 218 9.9532392 2 + 44 0.6636520 1 219 14.8150086 2 + 45 0.6940552 1 220 0.0932280 3 + 46 0.7101946 1 221 0.0990053 3 + 47 0.7581958 1 222 0.1456689 3 + 48 0.7590792 1 223 0.2104042 3 + 49 0.8389051 1 224 0.3905269 3 + 50 0.8869256 1 225 0.4089131 3 + 51 0.8879831 1 226 0.4447927 3 + 52 0.9399099 1 227 0.5127475 3 + 53 1.0786110 1 228 0.6034116 3 + 54 1.0823297 1 229 0.6461362 3 + 55 1.1151094 1 230 0.7214489 3 + 56 1.1950678 1 231 0.7507767 3 + 57 1.2517139 1 232 0.8442932 3 + 58 1.2887755 1 233 0.8645262 3 + 59 1.3279499 1 234 0.9152863 3 + 60 1.3611270 1 235 0.9747694 3 + 61 1.4844876 1 236 0.9903093 3 + 62 1.4965934 1 237 1.0623156 3 + 63 1.5527927 1 238 1.1424798 3 + 64 1.7561892 1 239 1.2894848 3 + 65 1.7563669 1 240 1.4382944 3 + 66 1.8846062 1 241 1.4862813 3 + 67 1.9349691 1 242 1.5975747 3 + 68 1.9396891 1 243 1.7146800 3 + 69 2.0227693 1 244 1.8288669 3 + 70 2.1812301 1 245 1.8713285 3 + 71 2.2820627 1 246 2.1818375 3 + 72 2.2950493 1 247 2.2190244 3 + 73 2.3959054 1 248 2.2980945 3 + 74 2.4095479 1 249 2.3506341 3 + 75 2.5192653 1 250 2.3862617 3 + 76 2.5258455 1 251 2.4379689 3 + 77 2.5394662 1 252 2.4920015 3 + 78 2.5900271 1 253 2.5421366 3 + 79 2.6418366 1 254 2.7277715 3 + 80 2.8019286 1 255 2.7673870 3 + 81 2.8031513 1 256 2.9146806 3 + 82 2.9072851 1 257 2.9208390 3 + 83 2.9196562 1 258 2.9798248 3 + 84 2.9814958 1 259 3.1150654 3 + 85 3.0768137 1 260 3.1709860 3 + 86 3.1664489 1 261 3.1813878 3 + 87 3.2107231 1 262 3.3120743 3 + 88 3.3411834 1 263 3.3581352 3 + 89 3.3423704 1 264 3.3835609 3 + 90 3.3669485 1 265 3.4747152 3 + 91 3.3866662 1 266 3.5203598 3 + 92 3.4487211 1 267 3.8029755 3 + 93 3.5005443 1 268 3.8547932 3 + 94 3.5886119 1 269 3.8998951 3 + 95 3.7881757 1 270 4.0680937 3 + 96 3.8311042 1 271 4.0844440 3 + 97 3.8510577 1 272 4.6349715 3 + 98 3.9775064 1 273 4.6677526 3 + 99 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4.0844439709154559 4.6349714517870844 4.6677525560691064 4.6790125907013396 4.9186499060432070 5.3381191025903849 5.5062741810495854 5.5247648402131908 5.5259696559223741 5.6718627149809349 5.8991832460332336 5.9649980552073867 6.7232106965931013 6.7411606645968050 6.7611092802691326 6.7976206248746323 6.9601247716254813 6.9671896792479693 7.2646973830933090 7.2839209195263006 7.2858475096510027 7.4931569641727078 8.3241204773397062 9.0875437821996847 9.1241593733072452 9.6231966072224981 10.263900897620301 14.975991796016659 9.3227961400325424E-002 0.21040421193125161 0.40891312417256365 0.44479270256521342 0.60341162566643936 0.81735526593426178 0.84429316302003599 0.86452616226244205 0.97476942629740781 0.99030928890683789 1.1424798088337249 1.4382943882414334 1.7146800213191533 1.7734515671637268 1.8288669259820152 1.8713285070975740 2.2190244325814699 2.2980945246702285 2.3862617107984669 2.4920015488301370 2.7277714669645130 2.8578839828559763 2.9208390257975005 3.0986230746520631 3.1150653884371589 3.1709859501878928 3.2536203837851616 3.3120742827994172 3.3581352379638996 3.3835609058911555 3.5203597584284712 3.8547932188144367 4.0680937351702688 4.6349714517928291 4.6790125907028530 5.5045541441736514 5.5247648402134750 5.6718627149834635 5.8991568366809375 5.8991832460335756 5.9649980552074888 6.7232106965934531 6.7411606645968867 6.7522133934788000 6.7611092802687951 6.9601247716251784 7.2646973830957098 7.2858475096519575 8.9689735616067079 9.1241593733070854 9.6231966072225674 + @CHECKOUT-I, Total execution time (CPU/WALL): 1582.41/ 314.95 seconds. +--executable xvtran finished with status 0 in 315.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330703521 + PPPH 119669321 + PPHH 10839353 + PHPH 5639423 + PHHH 1023767 + HHHH 24654 + + TOTAL 467900039 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.145944014381 a.u. + E2(AA) = -0.381390468568 a.u. + E2(AB) = -1.791433962564 a.u. + E2(TOT) = -2.554214899700 a.u. + Total MP2 energy = -1828.700158914080 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 144 144]-0.07452 [ 12 12 33 33]-0.07452 [ 26 26 220 220]-0.06962 +[ 29 29 299 299]-0.06962 [ 29 26 299 220]-0.05975 [ 26 29 220 299]-0.05975 +[ 26 19 220 144] 0.05767 [ 19 26 144 220] 0.05767 [ 29 12 299 33] 0.05767 +[ 12 29 33 299] 0.05767 [ 29 19 299 144] 0.05300 [ 19 29 144 299] 0.05300 +[ 26 12 220 33] 0.05300 [ 12 26 33 220] 0.05300 [ 19 12 144 33]-0.05126 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7848869266. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 80.73/ 67.46 seconds. +--executable xintprc finished with status 0 in 67.96 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.554214899700 a.u. + The total correlation energy is -2.043891437206 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.13016863E+00. + Largest element of DIIS residual : -0.13016863E+00. + The total correlation energy is -2.505853980487 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.14017146E+00. + Largest element of DIIS residual : -0.35618326E-01. + The total correlation energy is -2.301821599739 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52628113E-01. + Largest element of DIIS residual : -0.20430092E-01. + The total correlation energy is -2.303879151246 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15140219E-01. + Largest element of DIIS residual : -0.94317598E-02. + The total correlation energy is -2.328960010527 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.45474997E-02. + Largest element of DIIS residual : -0.44533083E-02. + The total correlation energy is -2.330254103669 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.37325701E-02. + Largest element of DIIS residual : -0.25215564E-02. + The total correlation energy is -2.329427666516 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16682010E-02. + Largest element of DIIS residual : -0.81656910E-03. + The total correlation energy is -2.330593302559 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.58513463E-03. + Largest element of DIIS residual : -0.39457499E-03. + The total correlation energy is -2.330375593315 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.17027809E-03. + Largest element of DIIS residual : -0.15381326E-03. + The total correlation energy is -2.330242863036 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.21380769E-03. + Largest element of DIIS residual : -0.84034184E-04. + The total correlation energy is -2.330311194295 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.83639417E-04. + Largest element of DIIS residual : -0.58537195E-04. + The total correlation energy is -2.330288841413 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.36551016E-04. + Largest element of DIIS residual : -0.24742273E-04. + The total correlation energy is -2.330301420804 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.19584769E-04. + Largest element of DIIS residual : -0.15886743E-04. + The total correlation energy is -2.330307072375 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.14273050E-04. + Largest element of DIIS residual : -0.54749069E-05. + The total correlation energy is -2.330303252986 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.69092503E-05. + Largest element of DIIS residual : 0.23188112E-05. + The total correlation energy is -2.330304213348 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.32367433E-05. + Largest element of DIIS residual : -0.16164060E-05. + The total correlation energy is -2.330305483330 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.16527669E-05. + Largest element of DIIS residual : -0.57024997E-06. + The total correlation energy is -2.330304768692 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.72212641E-06. + Largest element of DIIS residual : -0.32360623E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.330305074150 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 299 ]-0.12503 [ 26 220 ]-0.12503 [ 11 34 ]-0.11131 +[ 11 35 ]-0.08860 [ 22 220 ]-0.06364 [ 27 299 ]-0.06364 +[ 11 38 ] 0.06047 [ 17 143 ] 0.04609 [ 11 50 ]-0.04171 +[ 11 37 ] 0.04001 [ 8 32 ] 0.03855 [ 15 142 ] 0.03855 +[ 16 144 ]-0.03605 [ 9 33 ]-0.03605 [ 28 300 ] 0.03339 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.3034694294. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 220 220]-0.05793 [ 29 29 299 299]-0.05793 [ 19 19 144 144]-0.05228 +[ 12 12 33 33]-0.05228 [ 29 26 299 220]-0.03974 [ 26 29 220 299]-0.03974 +[ 26 19 220 144] 0.03373 [ 19 26 144 220] 0.03373 [ 29 12 299 33] 0.03373 +[ 12 29 33 299] 0.03373 [ 29 11 299 34] 0.03226 [ 11 29 34 299] 0.03226 +[ 26 11 220 34] 0.03226 [ 11 26 34 220] 0.03226 [ 29 19 299 144] 0.02853 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7490258859. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.554214899700 -1828.700158914080 DIIS + 1 -2.043891437206 -1828.189835451587 DIIS + 2 -2.505853980487 -1828.651797994867 DIIS + 3 -2.301821599739 -1828.447765614120 DIIS + 4 -2.303879151246 -1828.449823165627 DIIS + 5 -2.328960010527 -1828.474904024908 DIIS + 6 -2.330254103669 -1828.476198118049 DIIS + 7 -2.329427666516 -1828.475371680896 DIIS + 8 -2.330593302559 -1828.476537316940 DIIS + 9 -2.330375593315 -1828.476319607696 DIIS + 10 -2.330242863036 -1828.476186877416 DIIS + 11 -2.330311194295 -1828.476255208675 DIIS + 12 -2.330288841413 -1828.476232855794 DIIS + 13 -2.330301420804 -1828.476245435184 DIIS + 14 -2.330307072375 -1828.476251086756 DIIS + 15 -2.330303252986 -1828.476247267366 DIIS + 16 -2.330304213348 -1828.476248227728 DIIS + 17 -2.330305483330 -1828.476249497711 DIIS + 18 -2.330305074150 -1828.476249088531 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476249088531 + E(CCSD + T(CCSD)) = -1828.671412557494 + E(CCSD(T)) = -1828.634783657844 + @CHECKOUT-I, Total execution time (CPU/WALL): 470110.89/ 17158.42 seconds. +--executable xvcc finished with status 0 in 17158.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77753749E-01. + Largest element of DIIS residual : 0.77753749E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.77118942E-01. + Largest element of DIIS residual : 0.82644602E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10595199E-01. + Largest element of DIIS residual : 0.28008265E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.19947686E-02. + Largest element of DIIS residual : -0.15349038E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12641100E-02. + Largest element of DIIS residual : -0.62936871E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.57431646E-03. + Largest element of DIIS residual : 0.48802827E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.29777543E-03. + Largest element of DIIS residual : 0.23705906E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18479733E-03. + Largest element of DIIS residual : 0.12032457E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.10024625E-03. + Largest element of DIIS residual : 0.80653075E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.48717123E-04. + Largest element of DIIS residual : 0.22814146E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.25882672E-04. + Largest element of DIIS residual : -0.99458480E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10108814E-04. + Largest element of DIIS residual : 0.39413223E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.37421819E-05. + Largest element of DIIS residual : 0.27811831E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.18550353E-05. + Largest element of DIIS residual : 0.13737789E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13608559E-05. + Largest element of DIIS residual : 0.13007939E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.78537641E-06. + Largest element of DIIS residual : 0.57413857E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9495.45/ 549.67 seconds. +--executable xlambda finished with status 0 in 549.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.17 seconds. +--executable xprepfc2f finished with status 0 in 0.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.145944014380575 0.0000000000D+00 + + + calling reload -8899939558217 -8899939558585 -8899939404073 -8899939268649 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999957 + E(SCF)= -1826.145944014380575 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3520444574 -7111.7506841038 A1' A1 (1) + 2 2 -31.9347004147 -868.9873767475 A1' A1 (1) + 3 225 -27.4197028937 -746.1280481541 A2'' B2 (3) + 4 135 -27.4090592714 -745.8384204682 E' B1 (2) + 5 3 -27.4090592714 -745.8384204682 E' A1 (1) + 6 226 -20.6817885385 -562.7800773187 E B2 (3) + 7 4 -20.6817882874 -562.7800704853 E A1 (1) + 8 5 -20.6583774038 -562.1430279574 A1 (1) + 9 6 -20.6583773838 -562.1430274124 A1 (1) + 10 136 -20.6583773838 -562.1430274123 B1 (2) + 11 227 -11.4028430932 -310.2871352590 E B2 (3) + 12 7 -11.4028426616 -310.2871235149 E A1 (1) + 13 8 -11.3877005660 -309.8750861466 A1 (1) + 14 9 -11.3876984102 -309.8750274834 A1 (1) + 15 137 -11.3876984102 -309.8750274834 B1 (2) + 16 10 -4.1285949588 -112.3447803262 A1' A1 (1) + 17 228 -2.7169307250 -73.9314436290 A2'' B2 (3) + 18 11 -2.7054028712 -73.6177547802 E' A1 (1) + 19 138 -2.7054028712 -73.6177547802 E' B1 (2) + 20 12 -1.5278299423 -41.5743663288 A1' A1 (1) + 21 229 -1.5276857465 -41.5704425631 A2'' B2 (3) + 22 13 -1.5057597619 -40.9738061882 A1' A1 (1) + 23 14 -1.5055551006 -40.9682370720 E' A1 (1) + 24 139 -1.5055551006 -40.9682370720 E' B1 (2) + 25 15 -0.8627063440 -23.4754330884 A1' A1 (1) + 26 230 -0.8264289990 -22.4882763455 A2'' B2 (3) + 27 16 -0.8071918936 -21.9648080946 E' A1 (1) + 28 140 -0.8071918936 -21.9648080946 E' B1 (2) + 29 17 -0.8069364867 -21.9578581181 A1' A1 (1) + 30 18 -0.7299276336 -19.8623406918 A1' A1 (1) + 31 231 -0.6721499394 -18.2901297025 E'' B2 (3) + 32 315 -0.6721499394 -18.2901297025 E'' A2 (4) + 33 232 -0.6684603692 -18.1897313936 A2'' B2 (3) + 34 19 -0.6681578880 -18.1815004614 E' A1 (1) + 35 141 -0.6681578880 -18.1815004614 E' B1 (2) + 36 142 -0.6475582119 -17.6209547785 E' B1 (2) + 37 20 -0.6475582119 -17.6209547785 E' A1 (1) + 38 143 -0.6372944983 -17.3416649324 A2' B1 (2) + 39 233 -0.6307498975 -17.1635772917 E'' B2 (3) + 40 316 -0.6307498975 -17.1635772917 E'' A2 (4) + 41 21 -0.6242718482 -16.9873006084 E' A1 (1) + 42 144 -0.6242718482 -16.9873006084 E' B1 (2) + 43 22 -0.6041790997 -16.4405491250 A1' A1 (1) + 44 234 -0.6040805367 -16.4378670893 A2'' B2 (3) + 45 235 -0.4790604730 -13.0358982025 E'' B2 (3) + 46 317 -0.4790604730 -13.0358982025 E'' A2 (4) + 47 145 -0.3456574077 -9.4058162446 E' B1 (2) + 48 23 -0.3456574076 -9.4058162446 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0702264039 1.9109576025 A1' A1 (1) + 50 236 0.0932279614 2.5368618013 E'' B2 (3) + 51 318 0.0932279614 2.5368618013 E'' A2 (4) + 52 237 0.0990052731 2.6940704447 A2'' B2 (3) + 53 146 0.1021971412 2.7809255919 E' B1 (2) + 54 25 0.1021971412 2.7809255920 E' A1 (1) + 55 26 0.1316741887 3.5830368327 E' A1 (1) + 56 147 0.1316741887 3.5830368327 E' B1 (2) + 57 148 0.1383068021 3.7635194192 A2' B1 (2) + 58 238 0.1456689370 3.9638532938 A2'' B2 (3) + 59 149 0.1478391114 4.0229067430 E' B1 (2) + 60 27 0.1478391114 4.0229067431 E' A1 (1) + 61 319 0.2104042119 5.7253896798 E'' A2 (4) + 62 239 0.2104042119 5.7253896798 E'' B2 (3) + 63 28 0.2544341616 6.9235055210 A1' A1 (1) + 64 29 0.3278646023 8.9216493964 A1' A1 (1) + 65 30 0.3297400914 8.9726840488 E' A1 (1) + 66 150 0.3297400914 8.9726840499 E' B1 (2) + 67 31 0.3497034715 9.5159152406 A1' A1 (1) + 68 240 0.3905269500 10.6267785640 A2'' B2 (3) + 69 320 0.4089131242 11.1270917992 E'' A2 (4) + 70 241 0.4089131242 11.1270917992 E'' B2 (3) + 71 32 0.4148536101 11.2887406381 A1' A1 (1) + 72 321 0.4447927026 12.1034247630 E'' A2 (4) + 73 242 0.4447927026 12.1034247630 E'' B2 (3) + 74 151 0.4626426115 12.5891454800 E' B1 (2) + 75 33 0.4626426116 12.5891454822 E' A1 (1) + 76 34 0.4856512149 13.2152414068 E' A1 (1) + 77 152 0.4856512149 13.2152414068 E' B1 (2) + 78 243 0.5127474846 13.9525683911 A2'' B2 (3) + 79 153 0.5259653166 14.3122438857 A2' B1 (2) + 80 154 0.5561316109 15.1331104845 E' B1 (2) + 81 35 0.5561316109 15.1331104846 E' A1 (1) + 82 36 0.5884682880 16.0130362042 A1' A1 (1) + 83 322 0.6034116257 16.4196650940 E'' A2 (4) + 84 244 0.6034116257 16.4196650941 E'' B2 (3) + 85 37 0.6372763011 17.3411697603 A1' A1 (1) + 86 245 0.6461361562 17.5822586742 A2'' B2 (3) + 87 155 0.6636519924 18.0588888092 E' B1 (2) + 88 38 0.6636519924 18.0588888102 E' A1 (1) + 89 156 0.6940552269 18.8862028805 E' B1 (2) + 90 39 0.6940552269 18.8862028810 E' A1 (1) + 91 40 0.7101945689 19.3253767022 A1' A1 (1) + 92 246 0.7214488811 19.6316221074 A2'' B2 (3) + 93 247 0.7507767226 20.4296732456 A2'' B2 (3) + 94 41 0.7581957797 20.6315560531 A1' A1 (1) + 95 157 0.7590792471 20.6555964238 E' B1 (2) + 96 42 0.7590792471 20.6555964239 E' A1 (1) + 97 323 0.8173552659 22.2413675153 A1'' A2 (4) + 98 158 0.8389050888 22.8277680083 E' B1 (2) + 99 43 0.8389050888 22.8277680083 E' A1 (1) + 100 324 0.8442931630 22.9743849609 E'' A2 (4) + 101 248 0.8442931630 22.9743849609 E'' B2 (3) + 102 249 0.8645261623 23.5249528606 E'' B2 (3) + 103 325 0.8645261623 23.5249528607 E'' A2 (4) + 104 44 0.8869255610 24.1344714886 A1' A1 (1) + 105 45 0.8879831240 24.1632492399 E' A1 (1) + 106 159 0.8879831240 24.1632492399 E' B1 (2) + 107 160 0.9000881249 24.4926430617 A2' B1 (2) + 108 250 0.9152862667 24.9062055237 A2'' B2 (3) + 109 161 0.9399098867 25.5762482876 E' B1 (2) + 110 46 0.9399098867 25.5762482879 E' A1 (1) + 111 326 0.9747694263 26.5248245856 E'' A2 (4) + 112 251 0.9747694263 26.5248245856 E'' B2 (3) + 113 327 0.9903092889 26.9476857450 E'' A2 (4) + 114 252 0.9903092889 26.9476857450 E'' B2 (3) + 115 253 1.0623156472 28.9070783668 A2'' B2 (3) + 116 47 1.0786110478 29.3504987612 A1' A1 (1) + 117 162 1.0823297318 29.4516892983 E' B1 (2) + 118 48 1.0823297318 29.4516892986 E' A1 (1) + 119 163 1.1151093679 30.3436685428 E' B1 (2) + 120 49 1.1151093680 30.3436685452 E' A1 (1) + 121 328 1.1424798088 31.0884561049 E'' A2 (4) + 122 254 1.1424798088 31.0884561050 E'' B2 (3) + 123 164 1.1612760407 31.5999275772 A2' B1 (2) + 124 50 1.1950677918 32.5194478715 A1' A1 (1) + 125 51 1.2517139443 34.0608680464 E' A1 (1) + 126 165 1.2517139445 34.0608680507 E' B1 (2) + 127 52 1.2887755231 35.0693648766 A1' A1 (1) + 128 255 1.2894848242 35.0886659410 A2'' B2 (3) + 129 53 1.3279499201 36.1353544115 E' A1 (1) + 130 166 1.3279499202 36.1353544143 E' B1 (2) + 131 54 1.3611270458 37.0381498984 A1' A1 (1) + 132 329 1.4382943882 39.1379800405 E'' A2 (4) + 133 256 1.4382943882 39.1379800405 E'' B2 (3) + 134 167 1.4844875504 40.3949598870 E' B1 (2) + 135 55 1.4844875505 40.3949598893 E' A1 (1) + 136 257 1.4862812567 40.4437691169 A2'' B2 (3) + 137 56 1.4965933996 40.7243767913 A1' A1 (1) + 138 57 1.5527926851 42.2536370944 E' A1 (1) + 139 168 1.5527926851 42.2536370947 E' B1 (2) + 140 258 1.5975746958 43.4722175569 A2'' B2 (3) + 141 330 1.7146800213 46.6588154684 E'' A2 (4) + 142 259 1.7146800213 46.6588154685 E'' B2 (3) + 143 58 1.7561891749 47.7883369625 A1' A1 (1) + 144 169 1.7563668898 47.7931728300 E' B1 (2) + 145 59 1.7563668898 47.7931728302 E' A1 (1) + 146 331 1.7734515672 48.2580705354 A1'' A2 (4) + 147 332 1.8288669260 49.7659991105 E'' A2 (4) + 148 260 1.8288669260 49.7659991105 E'' B2 (3) + 149 333 1.8713285071 50.9214374740 E'' A2 (4) + 150 261 1.8713285071 50.9214374740 E'' B2 (3) + 151 60 1.8846062113 51.2827421731 E' A1 (1) + 152 170 1.8846062113 51.2827421731 E' B1 (2) + 153 61 1.9349690664 52.6531851341 A1' A1 (1) + 154 171 1.9396891006 52.7816237936 E' B1 (2) + 155 62 1.9396891006 52.7816237940 E' A1 (1) + 156 63 2.0227693254 55.0423516425 A1' A1 (1) + 157 172 2.1781876440 59.2714990984 A2' B1 (2) + 158 173 2.1812300754 59.3542878646 E' B1 (2) + 159 64 2.1812300754 59.3542878652 E' A1 (1) + 160 262 2.1818375188 59.3708172417 A2'' B2 (3) + 161 334 2.2190244326 60.3827246089 E'' A2 (4) + 162 263 2.2190244326 60.3827246090 E'' B2 (3) + 163 65 2.2820627027 62.0980831453 A1' A1 (1) + 164 174 2.2950492589 62.4514653065 E' B1 (2) + 165 66 2.2950492590 62.4514653074 E' A1 (1) + 166 335 2.2980945247 62.5343312002 E'' A2 (4) + 167 264 2.2980945247 62.5343312003 E'' B2 (3) + 168 265 2.3506341173 63.9640061999 A2'' B2 (3) + 169 336 2.3862617108 64.9334823053 E'' A2 (4) + 170 266 2.3862617108 64.9334823054 E'' B2 (3) + 171 175 2.3868524646 64.9495575333 A2' B1 (2) + 172 67 2.3959054157 65.1959008558 A1' A1 (1) + 173 68 2.4095479367 65.5671327273 E' A1 (1) + 174 176 2.4095479367 65.5671327274 E' B1 (2) + 175 267 2.4379688636 66.3405054653 A2'' B2 (3) + 176 268 2.4920015488 67.8108095786 E'' B2 (3) + 177 337 2.4920015488 67.8108095786 E'' A2 (4) + 178 177 2.5192652814 68.5526934583 E' B1 (2) + 179 69 2.5192652814 68.5526934585 E' A1 (1) + 180 70 2.5258455279 68.7317510692 A1' A1 (1) + 181 71 2.5394662109 69.1023886965 E' A1 (1) + 182 178 2.5394662109 69.1023886966 E' B1 (2) + 183 269 2.5421366153 69.1750540935 A2'' B2 (3) + 184 179 2.5900271021 70.4782204929 E' B1 (2) + 185 72 2.5900271022 70.4782204930 E' A1 (1) + 186 73 2.6418366131 71.8880289580 A1' A1 (1) + 187 338 2.7277714670 74.2264352152 E'' A2 (4) + 188 270 2.7277714670 74.2264352152 E'' B2 (3) + 189 180 2.7522747461 74.8932033371 A2' B1 (2) + 190 271 2.7673869629 75.3044276639 A2'' B2 (3) + 191 74 2.8019285543 76.2443521512 A1' A1 (1) + 192 181 2.8031512868 76.2776243942 E' B1 (2) + 193 75 2.8031512869 76.2776243954 E' A1 (1) + 194 339 2.8578839829 77.7669767702 A1'' A2 (4) + 195 182 2.8590253654 77.7980353669 A2' B1 (2) + 196 76 2.9072851250 79.1112501898 E' A1 (1) + 197 183 2.9072851250 79.1112501898 E' B1 (2) + 198 272 2.9146806031 79.3124913785 A2'' B2 (3) + 199 77 2.9196562263 79.4478849702 A1' A1 (1) + 200 273 2.9208390258 79.4800705806 E'' B2 (3) + 201 340 2.9208390258 79.4800705807 E'' A2 (4) + 202 184 2.9333107874 79.8194444685 A2' B1 (2) + 203 274 2.9798248031 81.0851551831 A2'' B2 (3) + 204 185 2.9814957628 81.1306243064 E' B1 (2) + 205 78 2.9814957628 81.1306243069 E' A1 (1) + 206 79 3.0768136558 83.7243560382 E' A1 (1) + 207 186 3.0768136558 83.7243560382 E' B1 (2) + 208 341 3.0986230747 84.3178204964 A1'' A2 (4) + 209 275 3.1150653884 84.7652386008 E'' B2 (3) + 210 342 3.1150653884 84.7652386008 E'' A2 (4) + 211 187 3.1664489323 86.1634559134 E' B1 (2) + 212 80 3.1664489323 86.1634559135 E' A1 (1) + 213 343 3.1709859502 86.2869144466 E'' A2 (4) + 214 276 3.1709859502 86.2869144466 E'' B2 (3) + 215 277 3.1813877671 86.5699622745 A2'' B2 (3) + 216 81 3.2107230549 87.3682160374 A1' A1 (1) + 217 344 3.2536203838 88.5355117012 A1'' A2 (4) + 218 345 3.3120742828 90.1261231585 E'' A2 (4) + 219 278 3.3120742828 90.1261231585 E'' B2 (3) + 220 82 3.3411833609 90.9182214442 A1' A1 (1) + 221 188 3.3423703934 90.9505222410 E' B1 (2) + 222 83 3.3423703935 90.9505222411 E' A1 (1) + 223 346 3.3581352380 91.3795054693 E'' A2 (4) + 224 279 3.3581352380 91.3795054693 E'' B2 (3) + 225 189 3.3669484687 91.6193256698 E' B1 (2) + 226 84 3.3669484687 91.6193256698 E' A1 (1) + 227 347 3.3835609059 92.0713730675 E'' A2 (4) + 228 280 3.3835609059 92.0713730675 E'' B2 (3) + 229 85 3.3866662218 92.1558730102 E' A1 (1) + 230 190 3.3866662218 92.1558730103 E' B1 (2) + 231 191 3.4479541575 93.8236025244 A2' B1 (2) + 232 86 3.4487210612 93.8444710367 A1' A1 (1) + 233 281 3.4747152043 94.5518076288 A2'' B2 (3) + 234 87 3.5005442758 95.2546523983 A1' A1 (1) + 235 282 3.5203597584 95.7938590925 E'' B2 (3) + 236 348 3.5203597584 95.7938590925 E'' A2 (4) + 237 88 3.5886119416 97.6510954168 E' A1 (1) + 238 192 3.5886119416 97.6510954170 E' B1 (2) + 239 89 3.7881757045 103.0815014812 E' A1 (1) + 240 193 3.7881757045 103.0815014828 E' B1 (2) + 241 283 3.8029755481 103.4842257009 A2'' B2 (3) + 242 90 3.8311041944 104.2496450791 A1' A1 (1) + 243 91 3.8510577454 104.7926088049 E' A1 (1) + 244 194 3.8510577454 104.7926088060 E' B1 (2) + 245 349 3.8547932188 104.8942562049 E'' A2 (4) + 246 284 3.8547932188 104.8942562049 E'' B2 (3) + 247 285 3.8998950919 106.1215405642 A2'' B2 (3) + 248 195 3.9775064036 108.2334517256 E' B1 (2) + 249 92 3.9775064036 108.2334517256 E' A1 (1) + 250 196 4.0292225364 109.6407192426 A2' B1 (2) + 251 93 4.0486427503 110.1691701287 E' A1 (1) + 252 197 4.0486427503 110.1691701288 E' B1 (2) + 253 286 4.0680937352 110.6984583348 E'' B2 (3) + 254 350 4.0680937352 110.6984583349 E'' A2 (4) + 255 287 4.0844439709 111.1433708684 A2'' B2 (3) + 256 94 4.1036401930 111.6657266276 A1' A1 (1) + 257 95 4.2429093771 115.4554337914 A1' A1 (1) + 258 288 4.6349714518 126.1239852226 E'' B2 (3) + 259 351 4.6349714518 126.1239852228 E'' A2 (4) + 260 96 4.6400826410 126.2630677514 E' A1 (1) + 261 198 4.6400826410 126.2630677516 E' B1 (2) + 262 97 4.6668991940 126.9927832578 E' A1 (1) + 263 199 4.6668991940 126.9927832580 E' B1 (2) + 264 289 4.6677525561 127.0160044195 A2'' B2 (3) + 265 290 4.6790125907 127.3224055390 E'' B2 (3) + 266 352 4.6790125907 127.3224055390 E'' A2 (4) + 267 200 4.6880901552 127.5694186281 A2' B1 (2) + 268 98 4.7465171052 129.1592967644 A1' A1 (1) + 269 99 4.9102702319 133.6152458766 A1' A1 (1) + 270 291 4.9186499060 133.8432684037 A2'' B2 (3) + 271 100 4.9644155698 135.0886154264 E' A1 (1) + 272 201 4.9644155699 135.0886154282 E' B1 (2) + 273 101 5.0700367929 137.9627150246 E' A1 (1) + 274 202 5.0700367929 137.9627150248 E' B1 (2) + 275 102 5.1081940904 139.0010278761 A1' A1 (1) + 276 103 5.3223863816 144.8294964331 A1' A1 (1) + 277 292 5.3381191026 145.2576055355 A2'' B2 (3) + 278 353 5.5045541442 149.7865332632 A1'' A2 (4) + 279 203 5.5046917263 149.7902770628 A2' B1 (2) + 280 104 5.5057746353 149.8197445151 A1' A1 (1) + 281 293 5.5062741810 149.8333378461 A2'' B2 (3) + 282 204 5.5243144175 150.3242376371 A2' B1 (2) + 283 294 5.5247648402 150.3364942619 E'' B2 (3) + 284 354 5.5247648402 150.3364942619 E'' A2 (4) + 285 205 5.5249802773 150.3423566028 E' B1 (2) + 286 105 5.5249802773 150.3423566028 E' A1 (1) + 287 295 5.5259696559 150.3692789641 A2'' B2 (3) + 288 296 5.6718627150 154.3392309295 E'' B2 (3) + 289 355 5.6718627150 154.3392309296 E'' A2 (4) + 290 206 5.8470600003 159.1065914305 E' B1 (2) + 291 106 5.8470600003 159.1065914305 E' A1 (1) + 292 356 5.8991568367 160.5242184197 A1'' A2 (4) + 293 297 5.8991832460 160.5249370547 E'' B2 (3) + 294 357 5.8991832460 160.5249370547 E'' A2 (4) + 295 107 5.9138453223 160.9239124333 A1' A1 (1) + 296 108 5.9209970195 161.1185200078 E' A1 (1) + 297 207 5.9209970195 161.1185200078 E' B1 (2) + 298 298 5.9649980552 162.3158490605 E'' B2 (3) + 299 358 5.9649980552 162.3158490605 E'' A2 (4) + 300 208 6.1592816540 167.6025745554 E' B1 (2) + 301 109 6.1592816540 167.6025745560 E' A1 (1) + 302 110 6.4007815034 174.1741195490 A1' A1 (1) + 303 299 6.7232106966 182.9478639440 E'' B2 (3) + 304 359 6.7232106966 182.9478639440 E'' A2 (4) + 305 209 6.7377165894 183.3425893549 E' B1 (2) + 306 111 6.7377165894 183.3425893549 E' A1 (1) + 307 300 6.7411606646 183.4363074053 E'' B2 (3) + 308 360 6.7411606646 183.4363074053 E'' A2 (4) + 309 361 6.7522133935 183.7370674486 A1'' A2 (4) + 310 362 6.7611092803 183.9791368347 E'' A2 (4) + 311 301 6.7611092803 183.9791368347 E'' B2 (3) + 312 112 6.7678443875 184.1624084210 E' A1 (1) + 313 210 6.7678443875 184.1624084211 E' B1 (2) + 314 113 6.7784975895 184.4522967827 A1' A1 (1) + 315 302 6.7976206249 184.9726610312 A2'' B2 (3) + 316 211 6.8202857736 185.5894110840 A2' B1 (2) + 317 114 6.8280849312 185.8016369505 E' A1 (1) + 318 212 6.8280849312 185.8016369506 E' B1 (2) + 319 115 6.8515704871 186.4407114178 E' A1 (1) + 320 213 6.8515704871 186.4407114178 E' B1 (2) + 321 116 6.9499672140 189.1182224782 A1' A1 (1) + 322 363 6.9601247716 189.3946236725 E'' A2 (4) + 323 303 6.9601247716 189.3946236725 E'' B2 (3) + 324 304 6.9671896792 189.5868695825 A2'' B2 (3) + 325 214 7.0187207507 190.9891013251 E' B1 (2) + 326 117 7.0187207508 190.9891013263 E' A1 (1) + 327 118 7.0828762755 192.7348619063 A1' A1 (1) + 328 305 7.2646973831 197.6824657763 E'' B2 (3) + 329 364 7.2646973831 197.6824657764 E'' A2 (4) + 330 119 7.2666691019 197.7361189728 E' A1 (1) + 331 215 7.2666691019 197.7361189729 E' B1 (2) + 332 306 7.2839209195 198.2055647965 A2'' B2 (3) + 333 307 7.2858475097 198.2579899790 E'' B2 (3) + 334 365 7.2858475097 198.2579899791 E'' A2 (4) + 335 216 7.2942723062 198.4872403478 E' B1 (2) + 336 120 7.2942723062 198.4872403478 E' A1 (1) + 337 217 7.2955899680 198.5230957493 A2' B1 (2) + 338 121 7.4563652154 202.8980126473 A1' A1 (1) + 339 308 7.4931569642 203.8991670285 A2'' B2 (3) + 340 218 7.5057806495 204.2426749686 E' B1 (2) + 341 122 7.5057806495 204.2426749694 E' A1 (1) + 342 123 7.5299513653 204.9003935842 A1' A1 (1) + 343 124 8.0132020596 218.0503135062 A1' A1 (1) + 344 125 8.1327892663 221.3044468365 E' A1 (1) + 345 219 8.1327892665 221.3044468415 E' B1 (2) + 346 126 8.2182033188 223.6286813673 A1' A1 (1) + 347 309 8.3241204773 226.5108337767 A2'' B2 (3) + 348 366 8.9689735616 244.0581782893 A1'' A2 (4) + 349 127 9.0603687213 246.5451670194 E' A1 (1) + 350 220 9.0603687213 246.5451670195 E' B1 (2) + 351 310 9.0875437822 247.2846380217 A2'' B2 (3) + 352 367 9.1241593733 248.2809989098 E'' A2 (4) + 353 311 9.1241593733 248.2809989098 E'' B2 (3) + 354 128 9.2121748318 250.6760212956 E' A1 (1) + 355 221 9.2121748318 250.6760212961 E' B1 (2) + 356 129 9.4337892230 256.7064554621 A1' A1 (1) + 357 312 9.6231966072 261.8604924127 E'' B2 (3) + 358 368 9.6231966072 261.8604924127 E'' A2 (4) + 359 222 9.8321175524 267.5455203536 A2' B1 (2) + 360 130 9.9532392096 270.8414082041 E' A1 (1) + 361 223 9.9532392096 270.8414082046 E' B1 (2) + 362 131 10.1758945776 276.9001687893 A1' A1 (1) + 363 313 10.2639008976 279.2949425048 A2'' B2 (3) + 364 132 14.5931875666 397.1008219042 A1' A1 (1) + 365 133 14.7663713786 401.8133930109 A1' A1 (1) + 366 224 14.8150086224 403.1368796980 E' B1 (2) + 367 134 14.8150086225 403.1368796999 E' A1 (1) + 368 314 14.9759917960 407.5174545567 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 25.08/ 6.69 seconds. +--executable xvscf finished with status 0 in 6.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50036188 AO integrals were read. + 58766147 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 98788386 AO integrals were read. + 116400117 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 190225022 AO integrals were read. + 227978721 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145268170 AO integrals were read. + 175755989 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3520445 1 185 1.9396891 2 + 2 -31.9347004 1 186 2.1781876 2 + 3 -27.4090593 1 187 2.1812301 2 + 4 -20.6817883 1 188 2.2950493 2 + 5 -20.6583774 1 189 2.3868525 2 + 6 -20.6583774 1 190 2.4095479 2 + 7 -11.4028427 1 191 2.5192653 2 + 8 -11.3877006 1 192 2.5394662 2 + 9 -11.3876984 1 193 2.5900271 2 + 10 -4.1285950 1 194 2.7522747 2 + 11 -2.7054029 1 195 2.8031513 2 + 12 -1.5278299 1 196 2.8590254 2 + 13 -1.5057598 1 197 2.9072851 2 + 14 -1.5055551 1 198 2.9333108 2 + 15 -0.8627063 1 199 2.9814958 2 + 16 -0.8071919 1 200 3.0768137 2 + 17 -0.8069365 1 201 3.1664489 2 + 18 -0.7299276 1 202 3.3423704 2 + 19 -0.6681579 1 203 3.3669485 2 + 20 -0.6475582 1 204 3.3866662 2 + 21 -0.6242718 1 205 3.4479542 2 + 22 -0.6041791 1 206 3.5886119 2 + 23 -0.3456574 1 207 3.7881757 2 + 24 -27.4090593 2 208 3.8510577 2 + 25 -20.6583774 2 209 3.9775064 2 + 26 -11.3876984 2 210 4.0292225 2 + 27 -2.7054029 2 211 4.0486428 2 + 28 -1.5055551 2 212 4.6400826 2 + 29 -0.8071919 2 213 4.6668992 2 + 30 -0.6681579 2 214 4.6880902 2 + 31 -0.6475582 2 215 4.9644156 2 + 32 -0.6372945 2 216 5.0700368 2 + 33 -0.6242718 2 217 5.5046917 2 + 34 -0.3456574 2 218 5.5243144 2 + 35 -27.4197029 3 219 5.5249803 2 + 36 -20.6817885 3 220 5.8470600 2 + 37 -11.4028431 3 221 5.9209970 2 + 38 -2.7169307 3 222 6.1592817 2 + 39 -1.5276857 3 223 6.7377166 2 + 40 -0.8264290 3 224 6.7678444 2 + 41 -0.6721499 3 225 6.8202858 2 + 42 -0.6684604 3 226 6.8280849 2 + 43 -0.6307499 3 227 6.8515705 2 + 44 -0.6040805 3 228 7.0187208 2 + 45 -0.4790605 3 229 7.2666691 2 + 46 -0.6721499 4 230 7.2942723 2 + 47 -0.6307499 4 231 7.2955900 2 + 48 -0.4790605 4 232 7.5057806 2 + 49 0.0702264 1 233 8.1327893 2 + 50 0.1021971 1 234 9.0603687 2 + 51 0.1316742 1 235 9.2121748 2 + 52 0.1478391 1 236 9.8321176 2 + 53 0.2544342 1 237 9.9532392 2 + 54 0.3278646 1 238 14.8150086 2 + 55 0.3297401 1 239 0.0932280 3 + 56 0.3497035 1 240 0.0990053 3 + 57 0.4148536 1 241 0.1456689 3 + 58 0.4626426 1 242 0.2104042 3 + 59 0.4856512 1 243 0.3905269 3 + 60 0.5561316 1 244 0.4089131 3 + 61 0.5884683 1 245 0.4447927 3 + 62 0.6372763 1 246 0.5127475 3 + 63 0.6636520 1 247 0.6034116 3 + 64 0.6940552 1 248 0.6461362 3 + 65 0.7101946 1 249 0.7214489 3 + 66 0.7581958 1 250 0.7507767 3 + 67 0.7590792 1 251 0.8442932 3 + 68 0.8389051 1 252 0.8645262 3 + 69 0.8869256 1 253 0.9152863 3 + 70 0.8879831 1 254 0.9747694 3 + 71 0.9399099 1 255 0.9903093 3 + 72 1.0786110 1 256 1.0623156 3 + 73 1.0823297 1 257 1.1424798 3 + 74 1.1151094 1 258 1.2894848 3 + 75 1.1950678 1 259 1.4382944 3 + 76 1.2517139 1 260 1.4862813 3 + 77 1.2887755 1 261 1.5975747 3 + 78 1.3279499 1 262 1.7146800 3 + 79 1.3611270 1 263 1.8288669 3 + 80 1.4844876 1 264 1.8713285 3 + 81 1.4965934 1 265 2.1818375 3 + 82 1.5527927 1 266 2.2190244 3 + 83 1.7561892 1 267 2.2980945 3 + 84 1.7563669 1 268 2.3506341 3 + 85 1.8846062 1 269 2.3862617 3 + 86 1.9349691 1 270 2.4379689 3 + 87 1.9396891 1 271 2.4920015 3 + 88 2.0227693 1 272 2.5421366 3 + 89 2.1812301 1 273 2.7277715 3 + 90 2.2820627 1 274 2.7673870 3 + 91 2.2950493 1 275 2.9146806 3 + 92 2.3959054 1 276 2.9208390 3 + 93 2.4095479 1 277 2.9798248 3 + 94 2.5192653 1 278 3.1150654 3 + 95 2.5258455 1 279 3.1709860 3 + 96 2.5394662 1 280 3.1813878 3 + 97 2.5900271 1 281 3.3120743 3 + 98 2.6418366 1 282 3.3581352 3 + 99 2.8019286 1 283 3.3835609 3 + 100 2.8031513 1 284 3.4747152 3 + 101 2.9072851 1 285 3.5203598 3 + 102 2.9196562 1 286 3.8029755 3 + 103 2.9814958 1 287 3.8547932 3 + 104 3.0768137 1 288 3.8998951 3 + 105 3.1664489 1 289 4.0680937 3 + 106 3.2107231 1 290 4.0844440 3 + 107 3.3411834 1 291 4.6349715 3 + 108 3.3423704 1 292 4.6677526 3 + 109 3.3669485 1 293 4.6790126 3 + 110 3.3866662 1 294 4.9186499 3 + 111 3.4487211 1 295 5.3381191 3 + 112 3.5005443 1 296 5.5062742 3 + 113 3.5886119 1 297 5.5247648 3 + 114 3.7881757 1 298 5.5259697 3 + 115 3.8311042 1 299 5.6718627 3 + 116 3.8510577 1 300 5.8991832 3 + 117 3.9775064 1 301 5.9649981 3 + 118 4.0486428 1 302 6.7232107 3 + 119 4.1036402 1 303 6.7411607 3 + 120 4.2429094 1 304 6.7611093 3 + 121 4.6400826 1 305 6.7976206 3 + 122 4.6668992 1 306 6.9601248 3 + 123 4.7465171 1 307 6.9671897 3 + 124 4.9102702 1 308 7.2646974 3 + 125 4.9644156 1 309 7.2839209 3 + 126 5.0700368 1 310 7.2858475 3 + 127 5.1081941 1 311 7.4931570 3 + 128 5.3223864 1 312 8.3241205 3 + 129 5.5057746 1 313 9.0875438 3 + 130 5.5249803 1 314 9.1241594 3 + 131 5.8470600 1 315 9.6231966 3 + 132 5.9138453 1 316 10.2639009 3 + 133 5.9209970 1 317 14.9759918 3 + 134 6.1592817 1 318 0.0932280 4 + 135 6.4007815 1 319 0.2104042 4 + 136 6.7377166 1 320 0.4089131 4 + 137 6.7678444 1 321 0.4447927 4 + 138 6.7784976 1 322 0.6034116 4 + 139 6.8280849 1 323 0.8173553 4 + 140 6.8515705 1 324 0.8442932 4 + 141 6.9499672 1 325 0.8645262 4 + 142 7.0187208 1 326 0.9747694 4 + 143 7.0828763 1 327 0.9903093 4 + 144 7.2666691 1 328 1.1424798 4 + 145 7.2942723 1 329 1.4382944 4 + 146 7.4563652 1 330 1.7146800 4 + 147 7.5057806 1 331 1.7734516 4 + 148 7.5299514 1 332 1.8288669 4 + 149 8.0132021 1 333 1.8713285 4 + 150 8.1327893 1 334 2.2190244 4 + 151 8.2182033 1 335 2.2980945 4 + 152 9.0603687 1 336 2.3862617 4 + 153 9.2121748 1 337 2.4920015 4 + 154 9.4337892 1 338 2.7277715 4 + 155 9.9532392 1 339 2.8578840 4 + 156 10.1758946 1 340 2.9208390 4 + 157 14.5931876 1 341 3.0986231 4 + 158 14.7663714 1 342 3.1150654 4 + 159 14.8150086 1 343 3.1709860 4 + 160 0.1021971 2 344 3.2536204 4 + 161 0.1316742 2 345 3.3120743 4 + 162 0.1383068 2 346 3.3581352 4 + 163 0.1478391 2 347 3.3835609 4 + 164 0.3297401 2 348 3.5203598 4 + 165 0.4626426 2 349 3.8547932 4 + 166 0.4856512 2 350 4.0680937 4 + 167 0.5259653 2 351 4.6349715 4 + 168 0.5561316 2 352 4.6790126 4 + 169 0.6636520 2 353 5.5045541 4 + 170 0.6940552 2 354 5.5247648 4 + 171 0.7590792 2 355 5.6718627 4 + 172 0.8389051 2 356 5.8991568 4 + 173 0.8879831 2 357 5.8991832 4 + 174 0.9000881 2 358 5.9649981 4 + 175 0.9399099 2 359 6.7232107 4 + 176 1.0823297 2 360 6.7411607 4 + 177 1.1151094 2 361 6.7522134 4 + 178 1.1612760 2 362 6.7611093 4 + 179 1.2517139 2 363 6.9601248 4 + 180 1.3279499 2 364 7.2646974 4 + 181 1.4844876 2 365 7.2858475 4 + 182 1.5527927 2 366 8.9689736 4 + 183 1.7563669 2 367 9.1241594 4 + 184 1.8846062 2 368 9.6231966 4 +------------------------------------------------------------------------ + -261.35204445738640 -31.934700414659993 -27.409059271429086 -20.681788287373269 -20.658377403824073 -20.658377383796047 -11.402842661606579 -11.387700566030235 -11.387698410196053 -4.1285949587613437 -2.7054028712207092 -1.5278299422588724 -1.5057597618583207 -1.5055551005904324 -0.86270634400881119 -0.80719189361895627 -0.80693648666487416 -0.72992763358567314 -0.66815788797282516 -0.64755821192358887 -0.62427184824601534 -0.60417909972753592 -0.34565740764990321 -27.409059271429111 -20.658377383795287 -11.387698410195931 -2.7054028712205245 -1.5055551005901071 -0.80719189361883392 -0.66815788797254116 -0.64755821192378626 -0.63729449831750062 -0.62427184824591075 -0.34565740765096770 -27.419702893681666 -20.681788538494722 -11.402843093194326 -2.7169307249921086 -1.5276857465126286 -0.82642899902964118 -0.67214993937060019 -0.66846036918661345 -0.63074989754715494 -0.60408053672567819 -0.47906047299795446 -0.67214993937039391 -0.63074989754685917 -0.47906047299749160 7.0226403943816809E-002 0.10219714121468759 0.13167418870188599 0.14783911144836706 0.25443416158521553 0.32786460229887504 0.32974009137809057 0.34970347154860854 0.41485361005441668 0.46264261162865472 0.48565121488095825 0.55613161088135121 0.58846828802397078 0.63727630107403299 0.66365199243145823 0.69405522693930055 0.71019456887390175 0.75819577967759388 0.75907924710469710 0.83890508882764570 0.88692556103704778 0.88798312399884993 0.93990988667888686 1.0786110478021176 1.0823297318491099 1.1151093679849451 1.1950677917939740 1.2517139443344860 1.2887755231377405 1.3279499200872193 1.3611270457627878 1.4844875505060273 1.4965933996315175 1.5527926850796154 1.7561891749499876 1.7563668898274900 1.8846062112770003 1.9349690664427401 1.9396891006271730 2.0227693253735120 2.1812300753962464 2.2820627026734623 2.2950492589597595 2.3959054156650352 2.4095479367403221 2.5192652814021916 2.5258455279139906 2.5394662109147341 2.5900271021509873 2.6418366130534099 2.8019285543272865 2.8031512868764956 2.9072851250115530 2.9196562263043271 2.9814957627961678 3.0768136557956831 3.1664489323064293 3.2107230548752161 3.3411833609379427 3.3423703934539941 3.3669484686993223 3.3866662218373405 3.4487210612266006 3.5005442758317979 3.5886119416052633 3.7881757044795954 3.8311041943965365 3.8510577453722963 3.9775064036474035 4.0486427503233502 4.1036401930092170 4.2429093770863089 4.6400826409811700 4.6668991940276214 4.7465171052057746 4.9102702318528628 4.9644155697863770 5.0700367929339709 5.1081940904214456 5.3223863816154298 5.5057746352985584 5.5249802772916370 5.8470600002817781 5.9138453222948515 5.9209970194987758 6.1592816540159392 6.4007815034135831 6.7377165894065554 6.7678443875454963 6.7784975894561299 6.8280849311945317 6.8515704871441425 6.9499672140236957 7.0187207507534222 7.0828762754605137 7.2666691019027017 7.2942723061926724 7.4563652154248716 7.5057806494829178 7.5299513652885297 8.0132020596269289 8.1327892662938748 8.2182033188105734 9.0603687212535124 9.2121748317862675 9.4337892230090450 9.9532392095901105 10.175894577607963 14.593187566647638 14.766371378637290 14.815008622455546 0.10219714121267476 0.13167418870197617 0.13830680211647106 0.14783911144409842 0.32974009141759986 0.46264261154890046 0.48565121488154900 0.52596531662143275 0.55613161087849194 0.66365199239448625 0.69405522691964061 0.75907924709885355 0.83890508882756232 0.88798312400108370 0.90008812494789958 0.93990988666904562 1.0823297318378164 1.1151093678991970 1.1612760407166465 1.2517139444915240 1.3279499201916851 1.4844875504204920 1.5527926850907299 1.7563668898223985 1.8846062112789606 1.9396891006131711 2.1781876440146335 2.1812300753747236 2.2950492589256184 2.3868524645946283 2.4095479367449042 2.5192652813915126 2.5394662109153252 2.5900271021457817 2.7522747460568824 2.8031512868324349 2.8590253653523914 2.9072851250121552 2.9333107874436459 2.9814957627775485 3.0768136557965886 3.1664489323038874 3.3423703934491109 3.3669484686983493 3.3866662218383166 3.4479541574645074 3.5886119416099511 3.7881757045392757 3.8510577454132338 3.9775064036469900 4.0292225364268930 4.0486427503278941 4.6400826409866118 4.6668991940321058 4.6880901552420520 4.9644155698515746 5.0700367929396997 5.5046917262882458 5.5243144175144980 5.5249802772912666 5.8470600002812940 5.9209970194991755 6.1592816539931663 6.7377165894062294 6.7678443875460568 6.8202857736364892 6.8280849311965399 6.8515704871442757 7.0187207507104503 7.2666691019064009 7.2942723061904688 7.2955899680328846 7.5057806494554145 8.1327892664768768 9.0603687212568840 9.2121748318074825 9.8321175524498052 9.9532392096093414 14.815008622385530 9.3227961399878503E-002 9.9005273090619739E-002 0.14566893698444205 0.21040421193131922 0.39052694998136717 0.40891312417365194 0.44479270256565751 0.51274748460896324 0.60341162566758477 0.64613615617139897 0.72144888111100780 0.75077672256896266 0.84429316302012547 0.86452616226156154 0.91528626669004121 0.97476942629865881 0.99030928890771508 1.0623156471640025 1.1424798088345200 1.2894848242440526 1.4382943882416779 1.4862812567212498 1.5975746957742845 1.7146800213209565 1.8288669259821542 1.8713285070982597 2.1818375188426877 2.2190244325824033 2.2980945246723476 2.3506341173325684 2.3862617108023283 2.4379688636223857 2.4920015488297289 2.5421366152775384 2.7277714669646453 2.7673869629099119 2.9146806030617727 2.9208390257971599 2.9798248031396235 3.1150653884371233 3.1709859501883035 3.1813877670949990 3.3120742827996414 3.3581352379644285 3.3835609058914318 3.4747152042568024 3.5203597584283091 3.8029755481282659 3.8547932188146232 3.8998950918537227 4.0680937351689650 4.0844439709154559 4.6349714517870844 4.6677525560691064 4.6790125907013396 4.9186499060432070 5.3381191025903849 5.5062741810495854 5.5247648402131908 5.5259696559223741 5.6718627149809349 5.8991832460332336 5.9649980552073867 6.7232106965931013 6.7411606645968050 6.7611092802691326 6.7976206248746323 6.9601247716254813 6.9671896792479693 7.2646973830933090 7.2839209195263006 7.2858475096510027 7.4931569641727078 8.3241204773397062 9.0875437821996847 9.1241593733072452 9.6231966072224981 10.263900897620301 14.975991796016659 9.3227961400325424E-002 0.21040421193125161 0.40891312417256365 0.44479270256521342 0.60341162566643936 0.81735526593426178 0.84429316302003599 0.86452616226244205 0.97476942629740781 0.99030928890683789 1.1424798088337249 1.4382943882414334 1.7146800213191533 1.7734515671637268 1.8288669259820152 1.8713285070975740 2.2190244325814699 2.2980945246702285 2.3862617107984669 2.4920015488301370 2.7277714669645130 2.8578839828559763 2.9208390257975005 3.0986230746520631 3.1150653884371589 3.1709859501878928 3.2536203837851616 3.3120742827994172 3.3581352379638996 3.3835609058911555 3.5203597584284712 3.8547932188144367 4.0680937351702688 4.6349714517928291 4.6790125907028530 5.5045541441736514 5.5247648402134750 5.6718627149834635 5.8991568366809375 5.8991832460335756 5.9649980552074888 6.7232106965934531 6.7411606645968867 6.7522133934788000 6.7611092802687951 6.9601247716251784 7.2646973830957098 7.2858475096519575 8.9689735616067079 9.1241593733070854 9.6231966072225674 + @CHECKOUT-I, Total execution time (CPU/WALL): 1903.83/ 335.56 seconds. +--executable xvtran finished with status 0 in 335.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330703521 + PPPH 198324155 + PPHH 29783723 + PHPH 15298151 + PHHH 4609300 + HHHH 182124 + + TOTAL 578900974 + @CHECKOUT-I, Total execution time (CPU/WALL): 76.25/ 70.56 seconds. +--executable xintprc finished with status 0 in 71.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.00/ 13.09 seconds. +--executable xfillfc finished with status 0 in 13.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00156 2.00132 2.00132 2.00032 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98055 1.98033 1.98033 1.98033 1.98024 + 1.96140 1.96093 1.96092 1.96092 1.96047 1.95376 1.93803 1.93803 + 1.93756 1.93719 1.93719 1.93649 1.93649 1.93532 1.93093 1.93093 + 1.93087 1.93087 1.92768 1.91545 1.89821 1.89821 1.87738 1.87738 + 0.11790 0.11790 0.10586 0.10586 0.07760 0.07637 0.07384 0.07348 + 0.07348 0.06285 0.06285 0.02746 0.02608 0.02608 0.02571 0.02382 + 0.02259 0.02259 0.01984 0.01799 0.01799 0.01559 0.01286 0.01286 + 0.01239 0.01237 0.01210 0.01158 0.01158 0.01031 0.00937 0.00937 + 0.00928 0.00911 0.00911 0.00889 0.00886 0.00886 0.00880 0.00880 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00800 0.00800 0.00758 + 0.00714 0.00714 0.00709 0.00700 0.00700 0.00690 0.00690 0.00668 + 0.00668 0.00625 0.00625 0.00565 0.00562 0.00562 0.00552 0.00540 + 0.00540 0.00457 0.00446 0.00446 0.00429 0.00403 0.00403 0.00344 + 0.00344 0.00327 0.00314 0.00314 0.00314 0.00298 0.00275 0.00275 + 0.00259 0.00259 0.00247 0.00244 0.00241 0.00241 0.00224 0.00223 + 0.00223 0.00222 0.00222 0.00182 0.00172 0.00172 0.00170 0.00166 + 0.00166 0.00150 0.00150 0.00145 0.00143 0.00143 0.00139 0.00139 + 0.00139 0.00138 0.00118 0.00116 0.00113 0.00110 0.00110 0.00104 + 0.00104 0.00095 0.00095 0.00090 0.00090 0.00090 0.00087 0.00087 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00069 + 0.00069 0.00069 0.00066 0.00065 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00050 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00048 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00036 0.00036 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2543.18/ 425.96 seconds. +--executable xdens finished with status 0 in 426.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 161.19/ 135.06 seconds. +--executable xanti finished with status 0 in 135.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2659.78/ 86.81 seconds. +--executable xbcktrn finished with status 0 in 86.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000000 + C #2 y -2.7088819971 + C #2 z -0.0000000000 + C #3 x -2.3226923946 + C #3 z -1.3410070790 + C #4 z 1.3410070793 + O #5 y 3.3201903455 + O #5 z 0.0000000000 + O #6 x 2.8121054196 + O #6 z 1.6235698210 + O #7 z -1.6235698212 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -1.3544409985 -0.0000000000 + C #2 2 0.0000000000 1.3544409985 -0.0000000000 + C #3 1 -1.1613461973 0.0000000000 -0.6705035395 + C #3 2 1.1613461973 0.0000000000 -0.6705035395 + C #4 0.0000000000 0.0000000000 1.3410070793 + O #5 1 0.0000000000 1.6600951727 0.0000000000 + O #5 2 0.0000000000 -1.6600951727 0.0000000000 + O #6 1 1.4060527098 0.0000000000 0.8117849105 + O #6 2 -1.4060527098 0.0000000000 0.8117849105 + O #7 0.0000000000 0.0000000000 -1.6235698212 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000033 + C #2 y -16.2122481655 + C #2 z 0.0000000034 + C #3 x -16.8929931617 + C #3 z -9.7531741704 + C #4 z 9.7531741559 + O #5 y -118.3903000023 + O #5 z -0.0000000001 + O #6 x -100.3149802804 + O #6 z -57.9168808679 + O #7 z 57.9168808758 + + + FE#1 0.0000000000 0.0000000000 0.0000000033 + C #2 1 0.0000000000 -8.1061240827 0.0000000017 + C #2 2 0.0000000000 8.1061240827 0.0000000017 + C #3 1 -8.4464965809 0.0000000000 -4.8765870852 + C #3 2 8.4464965809 0.0000000000 -4.8765870852 + C #4 0.0000000000 0.0000000000 9.7531741559 + O #5 1 0.0000000000 -59.1951500011 -0.0000000001 + O #5 2 0.0000000000 59.1951500011 -0.0000000001 + O #6 1 -50.1574901402 0.0000000000 -28.9584404339 + O #6 2 50.1574901402 0.0000000000 -28.9584404339 + O #7 0.0000000000 0.0000000000 57.9168808758 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000001 + C #2 y -0.9651479905 + C #2 z -0.0000000001 + C #3 x -0.7950349604 + C #3 z -0.4590136479 + C #4 z 0.4590136482 + O #5 y 1.4779985224 + O #5 z 0.0000000000 + O #6 x 1.2296318725 + O #6 z 0.7099282926 + O #7 z -0.7099282929 + + + FE#1 0.0000000000 0.0000000000 0.0000000001 + C #2 1 0.0000000000 -0.4825739953 -0.0000000001 + C #2 2 0.0000000000 0.4825739953 -0.0000000001 + C #3 1 -0.3975174802 0.0000000000 -0.2295068240 + C #3 2 0.3975174802 0.0000000000 -0.2295068240 + C #4 0.0000000000 0.0000000000 0.4590136482 + O #5 1 0.0000000000 0.7389992612 0.0000000000 + O #5 2 0.0000000000 -0.7389992612 0.0000000000 + O #6 1 0.6148159363 0.0000000000 0.3549641463 + O #6 2 -0.6148159363 0.0000000000 0.3549641463 + O #7 0.0000000000 0.0000000000 -0.7099282929 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.49 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000034 + C #2 y 1.7440011669 + C #2 z -0.0000000032 + C #3 x 4.3161850413 + C #3 z 2.4919506158 + C #4 z -2.4919506019 + O #5 y 67.9350925847 + O #5 z 0.0000000001 + O #6 x 57.1299484753 + O #6 z 32.9839911303 + O #7 z -32.9839911377 + + + FE#1 0.0000000000 0.0000000000 -0.0000000034 + C #2 1 0.0000000000 0.8720005835 -0.0000000016 + C #2 2 0.0000000000 -0.8720005835 -0.0000000016 + C #3 1 2.1580925206 0.0000000000 1.2459753079 + C #3 2 -2.1580925206 0.0000000000 1.2459753079 + C #4 0.0000000000 0.0000000000 -2.4919506019 + O #5 1 0.0000000000 33.9675462923 0.0000000001 + O #5 2 0.0000000000 -33.9675462923 0.0000000001 + O #6 1 28.5649742377 0.0000000000 16.4919955651 + O #6 2 -28.5649742377 0.0000000000 16.4919955651 + O #7 0.0000000000 0.0000000000 -32.9839911377 + + + Evaluation of 2e integral derivatives required 8613.96 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0065927827 + C #2 z 0.0000000000 + C #3 x -0.0053191870 + C #3 z -0.0030710341 + C #4 z 0.0030710341 + O #5 y -0.0068121080 + O #5 z 0.0000000000 + O #6 x -0.0045876996 + O #6 z -0.0026487096 + O #7 z 0.0026487096 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0032963914 0.0000000000 + C #2 2 0.0000000000 0.0032963914 0.0000000000 + C #3 1 -0.0026595935 0.0000000000 -0.0015355170 + C #3 2 0.0026595935 0.0000000000 -0.0015355170 + C #4 0.0000000000 0.0000000000 0.0030710341 + O #5 1 0.0000000000 -0.0034060540 0.0000000000 + O #5 2 0.0000000000 0.0034060540 0.0000000000 + O #6 1 -0.0022938498 0.0000000000 -0.0013243548 + O #6 2 0.0022938498 0.0000000000 -0.0013243548 + O #7 0.0000000000 0.0000000000 0.0026487096 + + + Molecular gradient norm 0.131E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8616.42/ 594.39 seconds. +--executable xvdint finished with status 0 in 595.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000750 + 0.000000000000000 -0.003296391363812 0.000000000000109 + 0.000000000000000 0.003296391363812 0.000000000000109 + -0.002659593503624 0.000000000000000 -0.001535517025485 + 0.002659593503624 0.000000000000000 -0.001535517025485 + 0.000000000000000 0.000000000000000 0.003071034050769 + 0.000000000000000 -0.003406053994233 0.000000000000066 + 0.000000000000000 0.003406053994233 0.000000000000066 + -0.002293849801991 0.000000000000000 -0.001324354800795 + 0.002293849801991 0.000000000000000 -0.001324354800795 + 0.000000000000000 0.000000000000000 0.002648709602070 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.458854146867905 0.003296391363812 + [rFeCE] 3.461713338123797 0.003071034050670 + [a90 ] 1.570796326794897 0.000000000000121 + [rFeCE] 3.461713338123797 0.003071034050670 + [a120 ] 2.094395102393195 -0.000000000000634 + [dn90 ] -1.570796326794897 0.000000000000364 + [rFeCE] 3.461713338123797 0.003071034050670 + [a120 ] 2.094395102393195 -0.000000000000634 + [d90 ] 1.570796326794897 -0.000000000000188 + [rFeCA] 3.458854146867905 0.003296391363812 + [a90 ] 1.570796326794897 0.000000000000121 + [dn90 ] -1.570796326794897 0.000000000000364 + [rFeOA] 5.626354576027169 0.003406053994233 + [a90 ] 1.570796326794897 0.000000000000121 + [d90 ] 1.570796326794897 -0.000000000000188 + [rFeOA] 5.626354576027169 0.003406053994233 + [a90 ] 1.570796326794897 0.000000000000121 + [dn90 ] -1.570796326794897 0.000000000000364 + [rFeOE] 5.633920153797106 0.002648709601615 + [a90 ] 1.570796326794897 0.000000000000121 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.633920153797106 0.002648709601615 + [a90 ] 1.570796326794897 0.000000000000121 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.633920153797106 0.002648709601615 + [a90 ] 1.570796326794897 0.000000000000121 + [d0 ] -0.000000000000000 -0.000000000000000 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.215013 0.267573 -0.319366 -0.373178 + rFeCE 0.267573 1.331613 -0.383665 -0.448822 + rFeOA -0.319366 -0.383665 1.317411 0.378334 + rFeOE -0.373178 -0.448822 0.378334 1.450298 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.524442 0.571506 0.474853 0.415760 + rFeCE 0.544655 -0.486461 -0.459044 0.505950 + rFeOA 0.453752 -0.511523 0.542134 -0.488410 + rFeOE 0.471615 0.418426 -0.519504 -0.576727 + The eigenvalues of the Hessian matrix: + 0.88099 0.99988 1.00000 2.43346 + Gradients along Hessian eigenvectors: + 0.00969 -0.00047 0.00000 -0.00037 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00707. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0032963914 -0.0020350850 1.8303467814 1.8283116964 + rFeCE 0.0030710341 -0.0018765774 1.8318598002 1.8299832229 + rFeOA 0.0034060540 -0.0019849633 2.9773386074 2.9753536441 + rFeOE 0.0026487096 -0.0015519578 2.9813421388 2.9797901809 +-------------------------------------------------------------------------- + Minimum force: 0.002648710 / RMS force: 0.003119067 + Updating structure... + Rotational constants (in cm-1): + 0.0264751818 0.0264751818 0.0308396685 + Rotational constants (in MHz): + 793.7060953338 793.7060953338 924.5501324252 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45500839 -0.00000000 + C 6 -2.99486058 0.00000000 -1.72908356 + C 6 -0.00000000 -0.00000000 3.45816712 + C 6 2.99486058 -0.00000000 -1.72908356 + C 6 -0.00000000 3.45500839 0.00000000 + O 8 0.00000000 -5.62260354 -0.00000000 + O 8 -0.00000000 5.62260354 0.00000000 + O 8 -4.87657812 0.00000000 -2.81549369 + O 8 -0.00000000 -0.00000000 5.63098738 + O 8 4.87657812 -0.00000000 -2.81549369 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82831 0.00000 + C [ 3] 1.82998 2.58681 0.00000 + C [ 4] 1.82998 2.58681 3.16962 0.00000 + C [ 5] 1.82998 2.58681 3.16962 3.16962 0.00000 + C [ 6] 1.82831 3.65662 2.58681 2.58681 2.58681 + O [ 7] 2.97535 1.14704 3.49307 3.49307 3.49307 + O [ 8] 2.97535 4.80367 3.49307 3.49307 3.49307 + O [ 9] 2.97979 3.49598 1.14981 4.20487 4.20487 + O [10] 2.97979 3.49598 4.20487 1.14981 4.20487 + O [11] 2.97979 3.49598 4.20487 4.20487 1.14981 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.80367 0.00000 + O [ 8] 1.14704 5.95071 0.00000 + O [ 9] 3.49598 4.21092 4.21092 0.00000 + O [10] 3.49598 4.21092 4.21092 5.16115 0.00000 + O [11] 3.49598 4.21092 4.21092 5.16115 5.16115 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264751818 0.0308396685 0.0264751818 + Rotational constants (in MHz): + 793.7060953338 924.5501324252 793.7060953338 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.04/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4037.39/ 180.67 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4038.61/ 180.91 seconds. +--executable xvmol finished with status 0 in 180.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.52/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.147683975375230 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.146493146278999 0.1771072820D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.145898472015915 0.1153711990D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 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0.1042309281D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.145305242957193 0.1192391122D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.145305242940822 0.5386389092D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.145305242978111 0.1954492809D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.145305242929453 0.2897341376D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.145305242925360 0.3874302870D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.145305242953100 0.1549806510D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.145305242914901 0.5585467422D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.145305242934455 0.5607883580D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.145305242916265 0.2270640076D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.145305242946279 0.2410900857D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.145305242934455 0.1827715890D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.145305242899894 0.2107688379D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.145305242943095 0.1465814536D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999758 + E(SCF)= -1826.145305242928544 0.1893268653D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3526643497 -7111.7675522320 A1' A1 (1) + 2 2 -31.9355136734 -869.0095066438 A1' A1 (1) + 3 225 -27.4204766275 -746.1491025209 A2'' B2 (3) + 4 3 -27.4098561964 -745.8601058985 E' A1 (1) + 5 135 -27.4098561964 -745.8601058985 E' B1 (2) + 6 226 -20.6817479293 -562.7789722859 E B2 (3) + 7 4 -20.6817476775 -562.7789654335 E A1 (1) + 8 5 -20.6583666513 -562.1427353672 A1 (1) + 9 136 -20.6583666314 -562.1427348258 B1 (2) + 10 6 -20.6583666314 -562.1427348258 A1 (1) + 11 227 -11.4029310536 -310.2895287839 E B2 (3) + 12 7 -11.4029306129 -310.2895167913 E A1 (1) + 13 8 -11.3879079446 -309.8807292045 A1 (1) + 14 137 -11.3879057638 -309.8806698615 B1 (2) + 15 9 -11.3879057638 -309.8806698615 A1 (1) + 16 10 -4.1293911492 -112.3664457704 A1' A1 (1) + 17 228 -2.7177400950 -73.9534677076 A2'' B2 (3) + 18 11 -2.7061979765 -73.6393906953 E' A1 (1) + 19 138 -2.7061979765 -73.6393906953 E' B1 (2) + 20 12 -1.5277963366 -41.5734518737 A1' A1 (1) + 21 229 -1.5276508297 -41.5694924278 A2'' B2 (3) + 22 13 -1.5055499736 -40.9680975608 A1' A1 (1) + 23 139 -1.5053435286 -40.9624799043 E' B1 (2) + 24 14 -1.5053435286 -40.9624799043 E' A1 (1) + 25 15 -0.8631779384 -23.4882658249 A1' A1 (1) + 26 230 -0.8264658706 -22.4892796712 A2'' B2 (3) + 27 140 -0.8072578223 -21.9666021056 E' B1 (2) + 28 16 -0.8072578223 -21.9666021056 E' A1 (1) + 29 17 -0.8069484728 -21.9581842777 A1' A1 (1) + 30 18 -0.7301685430 -19.8688961701 A1' A1 (1) + 31 231 -0.6723405843 -18.2953174141 E'' B2 (3) + 32 315 -0.6723405843 -18.2953174141 E'' A2 (4) + 33 232 -0.6686332723 -18.1944363255 A2'' B2 (3) + 34 19 -0.6683243837 -18.1860310401 E' A1 (1) + 35 141 -0.6683243837 -18.1860310401 E' B1 (2) + 36 20 -0.6476041802 -17.6222056387 E' A1 (1) + 37 142 -0.6476041802 -17.6222056387 E' B1 (2) + 38 143 -0.6371951419 -17.3389613073 A2' B1 (2) + 39 316 -0.6306483700 -17.1608145857 E'' A2 (4) + 40 233 -0.6306483700 -17.1608145857 E'' B2 (3) + 41 21 -0.6244340874 -16.9917153606 E' A1 (1) + 42 144 -0.6244340874 -16.9917153606 E' B1 (2) + 43 22 -0.6046904010 -16.4544623407 A1' A1 (1) + 44 234 -0.6039423478 -16.4341067771 A2'' B2 (3) + 45 317 -0.4794878350 -13.0475273136 E'' A2 (4) + 46 235 -0.4794878350 -13.0475273136 E'' B2 (3) + 47 23 -0.3462201221 -9.4211284832 E' A1 (1) + 48 145 -0.3462201221 -9.4211284832 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0701659147 1.9093116057 A1' A1 (1) + 50 318 0.0932289385 2.5368883885 E'' A2 (4) + 51 236 0.0932289385 2.5368883885 E'' B2 (3) + 52 237 0.0989986979 2.6938915236 A2'' B2 (3) + 53 146 0.1022153879 2.7814221096 E' B1 (2) + 54 25 0.1022153879 2.7814221096 E' A1 (1) + 55 26 0.1316704081 3.5829339570 E' A1 (1) + 56 147 0.1316704081 3.5829339570 E' B1 (2) + 57 148 0.1381317595 3.7587562669 A2' B1 (2) + 58 238 0.1455531486 3.9607025306 A2'' B2 (3) + 59 149 0.1477795828 4.0212868860 E' B1 (2) + 60 27 0.1477795828 4.0212868872 E' A1 (1) + 61 239 0.2104436486 5.7264628053 E'' B2 (3) + 62 319 0.2104436486 5.7264628053 E'' A2 (4) + 63 28 0.2542168246 6.9175914797 A1' A1 (1) + 64 29 0.3278109845 8.9201903820 A1' A1 (1) + 65 150 0.3297278509 8.9723509686 E' B1 (2) + 66 30 0.3297278513 8.9723509806 E' A1 (1) + 67 31 0.3494077038 9.5078669912 A1' A1 (1) + 68 240 0.3905984007 10.6287228374 A2'' B2 (3) + 69 320 0.4088490464 11.1253481547 E'' A2 (4) + 70 241 0.4088490464 11.1253481548 E'' B2 (3) + 71 32 0.4149276397 11.2907550873 A1' A1 (1) + 72 321 0.4446586203 12.0997761979 E'' A2 (4) + 73 242 0.4446586203 12.0997761979 E'' B2 (3) + 74 151 0.4624654076 12.5843235164 E' B1 (2) + 75 33 0.4624654086 12.5843235420 E' A1 (1) + 76 152 0.4856793254 13.2160063339 E' B1 (2) + 77 34 0.4856793255 13.2160063350 E' A1 (1) + 78 243 0.5126489550 13.9498872638 A2'' B2 (3) + 79 153 0.5260076323 14.3133953538 A2' B1 (2) + 80 154 0.5561624511 15.1339496888 E' B1 (2) + 81 35 0.5561624511 15.1339496889 E' A1 (1) + 82 36 0.5884843504 16.0134732830 A1' A1 (1) + 83 322 0.6035200485 16.4226154291 E'' A2 (4) + 84 244 0.6035200485 16.4226154291 E'' B2 (3) + 85 37 0.6379903958 17.3606012655 A1' A1 (1) + 86 245 0.6463039373 17.5868242298 A2'' B2 (3) + 87 155 0.6639400582 18.0667274772 E' B1 (2) + 88 38 0.6639400598 18.0667275206 E' A1 (1) + 89 156 0.6940307972 18.8855381140 E' B1 (2) + 90 39 0.6940307972 18.8855381150 E' A1 (1) + 91 40 0.7101297301 19.3236123486 A1' A1 (1) + 92 246 0.7216992107 19.6384339227 A2'' B2 (3) + 93 247 0.7509688066 20.4349001177 A2'' B2 (3) + 94 41 0.7585029853 20.6399155421 A1' A1 (1) + 95 157 0.7592838769 20.6611646833 E' B1 (2) + 96 42 0.7592838769 20.6611646837 E' A1 (1) + 97 323 0.8173891868 22.2422905501 A1'' A2 (4) + 98 158 0.8390572512 22.8319085564 E' B1 (2) + 99 43 0.8390572512 22.8319085569 E' A1 (1) + 100 324 0.8445031083 22.9800978622 E'' A2 (4) + 101 248 0.8445031083 22.9800978622 E'' B2 (3) + 102 249 0.8649846758 23.5374296483 E'' B2 (3) + 103 325 0.8649846758 23.5374296483 E'' A2 (4) + 104 44 0.8872205241 24.1424978403 A1' A1 (1) + 105 159 0.8879518071 24.1623970644 E' B1 (2) + 106 45 0.8879518072 24.1623970673 E' A1 (1) + 107 160 0.9002481258 24.4969969068 A2' B1 (2) + 108 250 0.9154082801 24.9095256764 A2'' B2 (3) + 109 161 0.9402088331 25.5843830333 E' B1 (2) + 110 46 0.9402088332 25.5843830350 E' A1 (1) + 111 326 0.9751117902 26.5341407810 E'' A2 (4) + 112 251 0.9751117902 26.5341407810 E'' B2 (3) + 113 327 0.9906338308 26.9565169785 E'' A2 (4) + 114 252 0.9906338308 26.9565169785 E'' B2 (3) + 115 253 1.0628161865 28.9206987333 A2'' B2 (3) + 116 47 1.0785151560 29.3478894137 A1' A1 (1) + 117 162 1.0829271785 29.4679466484 E' B1 (2) + 118 48 1.0829271800 29.4679466902 E' A1 (1) + 119 163 1.1151110752 30.3437150021 E' B1 (2) + 120 49 1.1151110774 30.3437150618 E' A1 (1) + 121 328 1.1425078886 31.0892201955 E'' A2 (4) + 122 254 1.1425078887 31.0892201956 E'' B2 (3) + 123 164 1.1620054071 31.6197746442 A2' B1 (2) + 124 50 1.1956145588 32.5343261570 A1' A1 (1) + 125 165 1.2513689018 34.0514789615 E' B1 (2) + 126 51 1.2513689051 34.0514790523 E' A1 (1) + 127 52 1.2887665205 35.0691199033 A1' A1 (1) + 128 255 1.2898108740 35.0975382070 A2'' B2 (3) + 129 166 1.3284021175 36.1476593284 E' B1 (2) + 130 53 1.3284021193 36.1476593788 E' A1 (1) + 131 54 1.3605795237 37.0232510650 A1' A1 (1) + 132 329 1.4389655902 39.1562443756 E'' A2 (4) + 133 256 1.4389655902 39.1562443756 E'' B2 (3) + 134 167 1.4847527839 40.4021772561 E' B1 (2) + 135 55 1.4847527847 40.4021772786 E' A1 (1) + 136 257 1.4864151328 40.4474120691 A2'' B2 (3) + 137 56 1.4973736632 40.7456088418 A1' A1 (1) + 138 57 1.5538200764 42.2815938328 E' A1 (1) + 139 168 1.5538200764 42.2815938333 E' B1 (2) + 140 258 1.5990303407 43.5118276684 A2'' B2 (3) + 141 259 1.7148264250 46.6627993139 E'' B2 (3) + 142 330 1.7148264250 46.6627993139 E'' A2 (4) + 143 58 1.7558084294 47.7779763496 A1' A1 (1) + 144 169 1.7563673867 47.7931863520 E' B1 (2) + 145 59 1.7563673868 47.7931863548 E' A1 (1) + 146 331 1.7734080979 48.2568876774 A1'' A2 (4) + 147 260 1.8291558460 49.7738610242 E'' B2 (3) + 148 332 1.8291558460 49.7738610242 E'' A2 (4) + 149 261 1.8719683498 50.9388484778 E'' B2 (3) + 150 333 1.8719683498 50.9388484778 E'' A2 (4) + 151 170 1.8850378069 51.2944864870 E' B1 (2) + 152 60 1.8850378070 51.2944864897 E' A1 (1) + 153 61 1.9358569163 52.6773447565 A1' A1 (1) + 154 171 1.9411041130 52.8201282383 E' B1 (2) + 155 62 1.9411041132 52.8201282437 E' A1 (1) + 156 63 2.0246589329 55.0937704770 A1' A1 (1) + 157 172 2.1784534489 59.2787320172 A2' B1 (2) + 158 173 2.1818554996 59.3713065239 E' B1 (2) + 159 64 2.1818554998 59.3713065284 E' A1 (1) + 160 262 2.1828616946 59.3986864802 A2'' B2 (3) + 161 263 2.2188857312 60.3789503521 E'' B2 (3) + 162 334 2.2188857312 60.3789503521 E'' A2 (4) + 163 65 2.2835999541 62.1399138830 A1' A1 (1) + 164 174 2.2948617355 62.4463625356 E' B1 (2) + 165 66 2.2948617356 62.4463625379 E' A1 (1) + 166 264 2.2978327570 62.5272081387 E'' B2 (3) + 167 335 2.2978327570 62.5272081390 E'' A2 (4) + 168 265 2.3504426248 63.9587954242 A2'' B2 (3) + 169 266 2.3861770552 64.9311787082 E'' B2 (3) + 170 336 2.3861770552 64.9311787084 E'' A2 (4) + 171 175 2.3868471897 64.9494139964 A2' B1 (2) + 172 67 2.3957631183 65.1920287485 A1' A1 (1) + 173 176 2.4097572381 65.5728281071 E' B1 (2) + 174 68 2.4097572383 65.5728281126 E' A1 (1) + 175 267 2.4378397646 66.3369925032 A2'' B2 (3) + 176 268 2.4930016464 67.8380236169 E'' B2 (3) + 177 337 2.4930016464 67.8380236170 E'' A2 (4) + 178 177 2.5197571654 68.5660783022 E' B1 (2) + 179 69 2.5197571655 68.5660783050 E' A1 (1) + 180 70 2.5257995892 68.7305010140 A1' A1 (1) + 181 71 2.5396330409 69.1069283716 E' A1 (1) + 182 178 2.5396330409 69.1069283725 E' B1 (2) + 183 269 2.5428328433 69.1939994204 A2'' B2 (3) + 184 179 2.5900046271 70.4776089157 E' B1 (2) + 185 72 2.5900046272 70.4776089189 E' A1 (1) + 186 73 2.6401428922 71.8419404713 A1' A1 (1) + 187 270 2.7279164293 74.2303798410 E'' B2 (3) + 188 338 2.7279164293 74.2303798410 E'' A2 (4) + 189 180 2.7518413550 74.8814101672 A2' B1 (2) + 190 271 2.7674031258 75.3048674780 A2'' B2 (3) + 191 181 2.8016335830 76.2363255736 E' B1 (2) + 192 74 2.8016335836 76.2363255906 E' A1 (1) + 193 75 2.8021433250 76.2501963592 A1' A1 (1) + 194 339 2.8575419895 77.7576706586 A1'' A2 (4) + 195 182 2.8586321847 77.7873363784 A2' B1 (2) + 196 183 2.9067778109 79.0974454697 E' B1 (2) + 197 76 2.9067778111 79.0974454774 E' A1 (1) + 198 272 2.9151115593 79.3242182948 A2'' B2 (3) + 199 77 2.9202355993 79.4636505104 A1' A1 (1) + 200 340 2.9209192832 79.4822544969 E'' A2 (4) + 201 273 2.9209192832 79.4822544969 E'' B2 (3) + 202 184 2.9337738080 79.8320438976 A2' B1 (2) + 203 274 2.9801427659 81.0938073904 A2'' B2 (3) + 204 185 2.9817986744 81.1388669504 E' B1 (2) + 205 78 2.9817986746 81.1388669550 E' A1 (1) + 206 186 3.0768302850 83.7248085411 E' B1 (2) + 207 79 3.0768302851 83.7248085453 E' A1 (1) + 208 341 3.0984415630 84.3128813122 A1'' A2 (4) + 209 342 3.1154239826 84.7749964433 E'' A2 (4) + 210 275 3.1154239826 84.7749964434 E'' B2 (3) + 211 187 3.1671130256 86.1815268106 E' B1 (2) + 212 80 3.1671130256 86.1815268112 E' A1 (1) + 213 276 3.1707551586 86.2806342876 E'' B2 (3) + 214 343 3.1707551586 86.2806342876 E'' A2 (4) + 215 277 3.1819258456 86.5846041350 A2'' B2 (3) + 216 81 3.2116947033 87.3946559363 A1' A1 (1) + 217 344 3.2537894127 88.5401112107 A1'' A2 (4) + 218 278 3.3127327937 90.1440421524 E'' B2 (3) + 219 345 3.3127327937 90.1440421524 E'' A2 (4) + 220 82 3.3411798506 90.9181259219 A1' A1 (1) + 221 188 3.3428198926 90.9627537356 E' B1 (2) + 222 83 3.3428198927 90.9627537372 E' A1 (1) + 223 279 3.3587295111 91.3956764645 E'' B2 (3) + 224 346 3.3587295111 91.3956764645 E'' A2 (4) + 225 189 3.3677453461 91.6410098066 E' B1 (2) + 226 84 3.3677453461 91.6410098067 E' A1 (1) + 227 280 3.3844663540 92.0960115617 E'' B2 (3) + 228 347 3.3844663540 92.0960115618 E'' A2 (4) + 229 190 3.3862822603 92.1454248855 E' B1 (2) + 230 85 3.3862822615 92.1454249175 E' A1 (1) + 231 191 3.4491663479 93.8565879026 A2' B1 (2) + 232 86 3.4501021877 93.8820533987 A1' A1 (1) + 233 281 3.4757642534 94.5803537066 A2'' B2 (3) + 234 87 3.5030533646 95.3229281756 A1' A1 (1) + 235 348 3.5215792934 95.8270443270 E'' A2 (4) + 236 282 3.5215792934 95.8270443270 E'' B2 (3) + 237 192 3.5904689501 97.7016271882 E' B1 (2) + 238 88 3.5904689502 97.7016271886 E' A1 (1) + 239 193 3.7868903779 103.0465259674 E' B1 (2) + 240 89 3.7868903795 103.0465260097 E' A1 (1) + 241 283 3.8014622652 103.4430471789 A2'' B2 (3) + 242 90 3.8311902885 104.2519878188 A1' A1 (1) + 243 194 3.8526053010 104.8347199352 E' B1 (2) + 244 91 3.8526053016 104.8347199497 E' A1 (1) + 245 284 3.8564081340 104.9382002825 E'' B2 (3) + 246 349 3.8564081341 104.9382002825 E'' A2 (4) + 247 285 3.9012402516 106.1581442223 A2'' B2 (3) + 248 195 3.9787232329 108.2665633333 E' B1 (2) + 249 92 3.9787232329 108.2665633335 E' A1 (1) + 250 196 4.0312163869 109.6949746716 A2' B1 (2) + 251 93 4.0511164349 110.2364825084 E' A1 (1) + 252 197 4.0511164349 110.2364825084 E' B1 (2) + 253 350 4.0703993316 110.7611968037 E'' A2 (4) + 254 286 4.0703993316 110.7611968037 E'' B2 (3) + 255 287 4.0863792543 111.1960326061 A2'' B2 (3) + 256 94 4.1055441886 111.7175369808 A1' A1 (1) + 257 95 4.2470515302 115.5681475071 A1' A1 (1) + 258 288 4.6351311185 126.1283299759 E'' B2 (3) + 259 351 4.6351311185 126.1283299760 E'' A2 (4) + 260 198 4.6401002836 126.2635478304 E' B1 (2) + 261 96 4.6401002836 126.2635478305 E' A1 (1) + 262 199 4.6674105405 127.0066977037 E' B1 (2) + 263 97 4.6674105406 127.0066977063 E' A1 (1) + 264 289 4.6679663608 127.0218223407 A2'' B2 (3) + 265 352 4.6793317274 127.3310896887 E'' A2 (4) + 266 290 4.6793317274 127.3310896889 E'' B2 (3) + 267 200 4.6892206843 127.6001818868 A2' B1 (2) + 268 98 4.7502591918 129.2611241170 A1' A1 (1) + 269 99 4.9140323550 133.7176184524 A1' A1 (1) + 270 291 4.9210241989 133.9078761978 A2'' B2 (3) + 271 201 4.9658260916 135.1269976758 E' B1 (2) + 272 100 4.9658260923 135.1269976957 E' A1 (1) + 273 202 5.0743312609 138.0795734382 E' B1 (2) + 274 101 5.0743312610 138.0795734407 E' A1 (1) + 275 102 5.1086264503 139.0127929856 A1' A1 (1) + 276 103 5.3251452584 144.9045692873 A1' A1 (1) + 277 292 5.3434947738 145.4038849862 A2'' B2 (3) + 278 353 5.5045863913 149.7874107528 A1'' A2 (4) + 279 203 5.5047232752 149.7911355519 A2' B1 (2) + 280 104 5.5058083732 149.8206625701 A1' A1 (1) + 281 293 5.5063164279 149.8344874413 A2'' B2 (3) + 282 204 5.5243246582 150.3245163012 A2' B1 (2) + 283 354 5.5247756086 150.3367872850 E'' A2 (4) + 284 294 5.5247756086 150.3367872850 E'' B2 (3) + 285 205 5.5249958298 150.3427798082 E' B1 (2) + 286 105 5.5249958298 150.3427798082 E' A1 (1) + 287 295 5.5259948946 150.3699657425 A2'' B2 (3) + 288 355 5.6730030123 154.3702599964 E'' A2 (4) + 289 296 5.6730030123 154.3702599964 E'' B2 (3) + 290 206 5.8476874985 159.1236665249 E' B1 (2) + 291 106 5.8476874985 159.1236665256 E' A1 (1) + 292 356 5.8986977799 160.5117268501 A1'' A2 (4) + 293 297 5.8992676391 160.5272335054 E'' B2 (3) + 294 357 5.8992676391 160.5272335054 E'' A2 (4) + 295 107 5.9144432103 160.9401817919 A1' A1 (1) + 296 207 5.9208839566 161.1154434100 E' B1 (2) + 297 108 5.9208839566 161.1154434100 E' A1 (1) + 298 358 5.9652813118 162.3235568655 E'' A2 (4) + 299 298 5.9652813118 162.3235568655 E'' B2 (3) + 300 208 6.1609192963 167.6471370688 E' B1 (2) + 301 109 6.1609192963 167.6471370693 E' A1 (1) + 302 110 6.4021610314 174.2116584148 A1' A1 (1) + 303 359 6.7235922878 182.9582475676 E'' A2 (4) + 304 299 6.7235922878 182.9582475676 E'' B2 (3) + 305 209 6.7377441508 183.3433393389 E' B1 (2) + 306 111 6.7377441508 183.3433393390 E' A1 (1) + 307 360 6.7412086858 183.4376141293 E'' A2 (4) + 308 300 6.7412086858 183.4376141293 E'' B2 (3) + 309 361 6.7522021932 183.7367626740 A1'' A2 (4) + 310 301 6.7611092053 183.9791347952 E'' B2 (3) + 311 362 6.7611092053 183.9791347952 E'' A2 (4) + 312 210 6.7679052531 184.1640646578 E' B1 (2) + 313 112 6.7679052531 184.1640646580 E' A1 (1) + 314 113 6.7786964975 184.4577093450 A1' A1 (1) + 315 302 6.7973829910 184.9661946855 A2'' B2 (3) + 316 211 6.8205395791 185.5963174818 A2' B1 (2) + 317 212 6.8286786784 185.8177936324 E' B1 (2) + 318 114 6.8286786784 185.8177936329 E' A1 (1) + 319 213 6.8516184745 186.4420172192 E' B1 (2) + 320 115 6.8516184745 186.4420172192 E' A1 (1) + 321 116 6.9494727951 189.1047686556 A1' A1 (1) + 322 363 6.9601961270 189.3965653519 E'' A2 (4) + 323 303 6.9601961270 189.3965653519 E'' B2 (3) + 324 304 6.9674493719 189.5939361796 A2'' B2 (3) + 325 214 7.0180629996 190.9712030064 E' B1 (2) + 326 117 7.0180629996 190.9712030074 E' A1 (1) + 327 118 7.0828016638 192.7328316209 A1' A1 (1) + 328 305 7.2649639567 197.6897196143 E'' B2 (3) + 329 364 7.2649639567 197.6897196143 E'' A2 (4) + 330 215 7.2671289789 197.7486328627 E' B1 (2) + 331 119 7.2671289789 197.7486328630 E' A1 (1) + 332 306 7.2842607068 198.2148108779 A2'' B2 (3) + 333 365 7.2861648751 198.2666259316 E'' A2 (4) + 334 307 7.2861648751 198.2666259316 E'' B2 (3) + 335 216 7.2946304571 198.4969861297 E' B1 (2) + 336 120 7.2946304571 198.4969861301 E' A1 (1) + 337 217 7.2959551516 198.5330328997 A2' B1 (2) + 338 121 7.4567020620 202.9071787074 A1' A1 (1) + 339 308 7.4939224901 203.9199980479 A2'' B2 (3) + 340 218 7.5060826035 204.2508915550 E' B1 (2) + 341 122 7.5060826035 204.2508915563 E' A1 (1) + 342 123 7.5303453791 204.9111152451 A1' A1 (1) + 343 124 8.0163387218 218.1356664225 A1' A1 (1) + 344 219 8.1393045742 221.4817373790 E' B1 (2) + 345 125 8.1393045743 221.4817373794 E' A1 (1) + 346 126 8.2187951909 223.6447870260 A1' A1 (1) + 347 309 8.3271467678 226.5931833265 A2'' B2 (3) + 348 366 8.9685324817 244.0461758953 A1'' A2 (4) + 349 220 9.0611903615 246.5675249885 E' B1 (2) + 350 127 9.0611903615 246.5675249885 E' A1 (1) + 351 310 9.0884951291 247.3105254857 A2'' B2 (3) + 352 367 9.1259214227 248.3289467108 E'' A2 (4) + 353 311 9.1259214227 248.3289467109 E'' B2 (3) + 354 221 9.2138169781 250.7207063672 E' B1 (2) + 355 128 9.2138169781 250.7207063685 E' A1 (1) + 356 129 9.4363889412 256.7771973915 A1' A1 (1) + 357 368 9.6245340903 261.8968871768 E'' A2 (4) + 358 312 9.6245340903 261.8968871768 E'' B2 (3) + 359 222 9.8344714425 267.6095729589 A2' B1 (2) + 360 223 9.9560195517 270.9170651595 E' B1 (2) + 361 130 9.9560195517 270.9170651604 E' A1 (1) + 362 131 10.1773858830 276.9407492716 A1' A1 (1) + 363 313 10.2673683425 279.3892964777 A2'' B2 (3) + 364 132 14.5963825170 397.1877609218 A1' A1 (1) + 365 133 14.7639076537 401.7463516465 A1' A1 (1) + 366 224 14.8136912514 403.1010322111 E' B1 (2) + 367 134 14.8136912515 403.1010322136 E' A1 (1) + 368 314 14.9798526243 407.6225130359 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 140.85/ 71.39 seconds. +--executable xvscf finished with status 0 in 71.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50055491 AO integrals were read. + 44182228 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 98830252 AO integrals were read. + 93483170 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 190309608 AO integrals were read. + 182875583 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145337615 AO integrals were read. + 147357839 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5277963 1 176 2.8016336 2 + 2 -1.5055500 1 177 2.8586322 2 + 3 -1.5053435 1 178 2.9067778 2 + 4 -0.8631779 1 179 2.9337738 2 + 5 -0.8072578 1 180 2.9817987 2 + 6 -0.8069485 1 181 3.0768303 2 + 7 -0.7301685 1 182 3.1671130 2 + 8 -0.6683244 1 183 3.3428199 2 + 9 -0.6476042 1 184 3.3677453 2 + 10 -0.6244341 1 185 3.3862823 2 + 11 -0.6046904 1 186 3.4491663 2 + 12 -0.3462201 1 187 3.5904690 2 + 13 -1.5053435 2 188 3.7868904 2 + 14 -0.8072578 2 189 3.8526053 2 + 15 -0.6683244 2 190 3.9787232 2 + 16 -0.6476042 2 191 4.0312164 2 + 17 -0.6371951 2 192 4.0511164 2 + 18 -0.6244341 2 193 4.6401003 2 + 19 -0.3462201 2 194 4.6674105 2 + 20 -1.5276508 3 195 4.6892207 2 + 21 -0.8264659 3 196 4.9658261 2 + 22 -0.6723406 3 197 5.0743313 2 + 23 -0.6686333 3 198 5.5047233 2 + 24 -0.6306484 3 199 5.5243247 2 + 25 -0.6039423 3 200 5.5249958 2 + 26 -0.4794878 3 201 5.8476875 2 + 27 -0.6723406 4 202 5.9208840 2 + 28 -0.6306484 4 203 6.1609193 2 + 29 -0.4794878 4 204 6.7377442 2 + 30 0.0701659 1 205 6.7679053 2 + 31 0.1022154 1 206 6.8205396 2 + 32 0.1316704 1 207 6.8286787 2 + 33 0.1477796 1 208 6.8516185 2 + 34 0.2542168 1 209 7.0180630 2 + 35 0.3278110 1 210 7.2671290 2 + 36 0.3297279 1 211 7.2946305 2 + 37 0.3494077 1 212 7.2959552 2 + 38 0.4149276 1 213 7.5060826 2 + 39 0.4624654 1 214 8.1393046 2 + 40 0.4856793 1 215 9.0611904 2 + 41 0.5561625 1 216 9.2138170 2 + 42 0.5884844 1 217 9.8344714 2 + 43 0.6379904 1 218 9.9560196 2 + 44 0.6639401 1 219 14.8136913 2 + 45 0.6940308 1 220 0.0932289 3 + 46 0.7101297 1 221 0.0989987 3 + 47 0.7585030 1 222 0.1455531 3 + 48 0.7592839 1 223 0.2104436 3 + 49 0.8390573 1 224 0.3905984 3 + 50 0.8872205 1 225 0.4088490 3 + 51 0.8879518 1 226 0.4446586 3 + 52 0.9402088 1 227 0.5126490 3 + 53 1.0785152 1 228 0.6035200 3 + 54 1.0829272 1 229 0.6463039 3 + 55 1.1151111 1 230 0.7216992 3 + 56 1.1956146 1 231 0.7509688 3 + 57 1.2513689 1 232 0.8445031 3 + 58 1.2887665 1 233 0.8649847 3 + 59 1.3284021 1 234 0.9154083 3 + 60 1.3605795 1 235 0.9751118 3 + 61 1.4847528 1 236 0.9906338 3 + 62 1.4973737 1 237 1.0628162 3 + 63 1.5538201 1 238 1.1425079 3 + 64 1.7558084 1 239 1.2898109 3 + 65 1.7563674 1 240 1.4389656 3 + 66 1.8850378 1 241 1.4864151 3 + 67 1.9358569 1 242 1.5990303 3 + 68 1.9411041 1 243 1.7148264 3 + 69 2.0246589 1 244 1.8291558 3 + 70 2.1818555 1 245 1.8719683 3 + 71 2.2836000 1 246 2.1828617 3 + 72 2.2948617 1 247 2.2188857 3 + 73 2.3957631 1 248 2.2978328 3 + 74 2.4097572 1 249 2.3504426 3 + 75 2.5197572 1 250 2.3861771 3 + 76 2.5257996 1 251 2.4378398 3 + 77 2.5396330 1 252 2.4930016 3 + 78 2.5900046 1 253 2.5428328 3 + 79 2.6401429 1 254 2.7279164 3 + 80 2.8016336 1 255 2.7674031 3 + 81 2.8021433 1 256 2.9151116 3 + 82 2.9067778 1 257 2.9209193 3 + 83 2.9202356 1 258 2.9801428 3 + 84 2.9817987 1 259 3.1154240 3 + 85 3.0768303 1 260 3.1707552 3 + 86 3.1671130 1 261 3.1819258 3 + 87 3.2116947 1 262 3.3127328 3 + 88 3.3411799 1 263 3.3587295 3 + 89 3.3428199 1 264 3.3844664 3 + 90 3.3677453 1 265 3.4757643 3 + 91 3.3862823 1 266 3.5215793 3 + 92 3.4501022 1 267 3.8014623 3 + 93 3.5030534 1 268 3.8564081 3 + 94 3.5904690 1 269 3.9012403 3 + 95 3.7868904 1 270 4.0703993 3 + 96 3.8311903 1 271 4.0863793 3 + 97 3.8526053 1 272 4.6351311 3 + 98 3.9787232 1 273 4.6679664 3 + 99 4.0511164 1 274 4.6793317 3 + 100 4.1055442 1 275 4.9210242 3 + 101 4.2470515 1 276 5.3434948 3 + 102 4.6401003 1 277 5.5063164 3 + 103 4.6674105 1 278 5.5247756 3 + 104 4.7502592 1 279 5.5259949 3 + 105 4.9140324 1 280 5.6730030 3 + 106 4.9658261 1 281 5.8992676 3 + 107 5.0743313 1 282 5.9652813 3 + 108 5.1086265 1 283 6.7235923 3 + 109 5.3251453 1 284 6.7412087 3 + 110 5.5058084 1 285 6.7611092 3 + 111 5.5249958 1 286 6.7973830 3 + 112 5.8476875 1 287 6.9601961 3 + 113 5.9144432 1 288 6.9674494 3 + 114 5.9208840 1 289 7.2649640 3 + 115 6.1609193 1 290 7.2842607 3 + 116 6.4021610 1 291 7.2861649 3 + 117 6.7377442 1 292 7.4939225 3 + 118 6.7679053 1 293 8.3271468 3 + 119 6.7786965 1 294 9.0884951 3 + 120 6.8286787 1 295 9.1259214 3 + 121 6.8516185 1 296 9.6245341 3 + 122 6.9494728 1 297 10.2673683 3 + 123 7.0180630 1 298 14.9798526 3 + 124 7.0828017 1 299 0.0932289 4 + 125 7.2671290 1 300 0.2104436 4 + 126 7.2946305 1 301 0.4088490 4 + 127 7.4567021 1 302 0.4446586 4 + 128 7.5060826 1 303 0.6035200 4 + 129 7.5303454 1 304 0.8173892 4 + 130 8.0163387 1 305 0.8445031 4 + 131 8.1393046 1 306 0.8649847 4 + 132 8.2187952 1 307 0.9751118 4 + 133 9.0611904 1 308 0.9906338 4 + 134 9.2138170 1 309 1.1425079 4 + 135 9.4363889 1 310 1.4389656 4 + 136 9.9560196 1 311 1.7148264 4 + 137 10.1773859 1 312 1.7734081 4 + 138 14.5963825 1 313 1.8291558 4 + 139 14.7639077 1 314 1.8719683 4 + 140 14.8136913 1 315 2.2188857 4 + 141 0.1022154 2 316 2.2978328 4 + 142 0.1316704 2 317 2.3861771 4 + 143 0.1381318 2 318 2.4930016 4 + 144 0.1477796 2 319 2.7279164 4 + 145 0.3297279 2 320 2.8575420 4 + 146 0.4624654 2 321 2.9209193 4 + 147 0.4856793 2 322 3.0984416 4 + 148 0.5260076 2 323 3.1154240 4 + 149 0.5561625 2 324 3.1707552 4 + 150 0.6639401 2 325 3.2537894 4 + 151 0.6940308 2 326 3.3127328 4 + 152 0.7592839 2 327 3.3587295 4 + 153 0.8390573 2 328 3.3844664 4 + 154 0.8879518 2 329 3.5215793 4 + 155 0.9002481 2 330 3.8564081 4 + 156 0.9402088 2 331 4.0703993 4 + 157 1.0829272 2 332 4.6351311 4 + 158 1.1151111 2 333 4.6793317 4 + 159 1.1620054 2 334 5.5045864 4 + 160 1.2513689 2 335 5.5247756 4 + 161 1.3284021 2 336 5.6730030 4 + 162 1.4847528 2 337 5.8986978 4 + 163 1.5538201 2 338 5.8992676 4 + 164 1.7563674 2 339 5.9652813 4 + 165 1.8850378 2 340 6.7235923 4 + 166 1.9411041 2 341 6.7412087 4 + 167 2.1784534 2 342 6.7522022 4 + 168 2.1818555 2 343 6.7611092 4 + 169 2.2948617 2 344 6.9601961 4 + 170 2.3868472 2 345 7.2649640 4 + 171 2.4097572 2 346 7.2861649 4 + 172 2.5197572 2 347 8.9685325 4 + 173 2.5396330 2 348 9.1259214 4 + 174 2.5900046 2 349 9.6245341 4 + 175 2.7518414 2 +------------------------------------------------------------------------ + -1.5277963366483502 -1.5055499736482023 -1.5053435285588153 -0.86317793842539159 -0.80725782231396326 -0.80694847280923732 -0.73016854299503031 -0.66832438368838565 -0.64760418019560506 -0.62443408741234585 -0.60469040103041283 -0.34622012209851349 -1.5053435285590087 -0.80725782231411491 -0.66832438368836466 -0.64760418019535293 -0.63719514191575422 -0.62443408741223361 -0.34622012209747283 -1.5276508296833562 -0.82646587057299448 -0.67234058427683741 -0.66863327226289337 -0.63064836996449936 -0.60394234778697842 -0.47948783499210668 -0.67234058427669496 -0.63064836996474671 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2.8016335836342154 2.8021433250335641 2.9067778111337139 2.9202355992809310 2.9817986745564427 3.0768302851274658 3.1671130256170530 3.2116947033369563 3.3411798505578463 3.3428198926923511 3.3677453461141367 3.3862822614705204 3.4501021877012006 3.5030533646305928 3.5904689501602554 3.7868903794770401 3.8311902885042839 3.8526053015644641 3.9787232329193105 4.0511164349092361 4.1055441885686665 4.2470515301734446 4.6401002835629974 4.6674105406293842 4.7502591917854504 4.9140323550175724 4.9658260923129696 5.0743312609645521 5.1086264502687477 5.3251452584089227 5.5058083732013703 5.5249958298047437 5.8476874985190115 5.9144432102598579 5.9208839566021085 6.1609192963432493 6.4021610314311674 6.7377441508156828 6.7679052531361537 6.7786964974727617 6.8286786783822402 6.8516184744663153 6.9494727951091875 7.0180629995980475 7.0828016638409803 7.2671289789318489 7.2946304571224001 7.4567020619552462 7.5060826035146526 7.5303453791009511 8.0163387217760924 8.1393045742551600 8.2187951909137400 9.0611903615480749 9.2138169780990786 9.4363889412377961 9.9560195517440757 10.177385882984343 14.596382516951675 14.763907653682431 14.813691251493310 0.10221538790414444 0.13167040809213254 0.13813175947826473 0.14777958279003442 0.32972785090206685 0.46246540763393812 0.48567932543732162 0.52600763229984115 0.55616245107252227 0.66394005815910073 0.69403079719994221 0.75928387688197652 0.83905725117927055 0.88795180712600619 0.90024812581946945 0.94020883309145864 1.0829271784997174 1.1151110752454780 1.1620054070522037 1.2513689017936562 1.3284021174887375 1.4847527838681940 1.5538200763914061 1.7563673867455964 1.8850378068983216 1.9411041130046811 2.1784534489031646 2.1818554996335031 2.2948617355347651 2.3868471897088259 2.4097572381084693 2.5197571653869870 2.5396330409470274 2.5900046270975778 2.7518413550109835 2.8016335830096746 2.8586321847335046 2.9067778108528652 2.9337738079712379 2.9817986743888141 3.0768302849710536 3.1671130255935300 3.3428198926340138 3.3677453461129305 3.3862822602950797 3.4491663478819734 3.5904689501452225 3.7868903779219489 3.8526053010294237 3.9787232329122948 4.0312163868726696 4.0511164349098561 4.6401002835604785 4.6674105405359940 4.6892206842682560 4.9658260915843613 5.0743312608705287 5.5047232751818527 5.5243246582311309 5.5249958298047233 5.8476874984931539 5.9208839566017808 6.1609192963282000 6.7377441508128637 6.7679052531295234 6.8205395790999299 6.8286786783639615 6.8516184744656679 7.0180629995624404 7.2671289789230427 7.2946304571101139 7.2959551516127510 7.5060826034681591 8.1393045742401942 9.0611903615478049 9.2138169780536892 9.8344714425239630 9.9560195517106944 14.813691251401849 9.3228938463807018E-002 9.8998697862610369E-002 0.14555314856335508 0.21044364856763653 0.39059840071898239 0.40884904641855130 0.44465862025682368 0.51264895498838470 0.60352004849128416 0.64630393726332380 0.72169921073035337 0.75096880659459375 0.84450310829137887 0.86498467579857452 0.91540828006617747 0.97511179019996674 0.99063383078489797 1.0628161864519932 1.1425078886512881 1.2898108740394840 1.4389655902452372 1.4864151327601054 1.5990303406784889 1.7148264249539393 1.8291558460123447 1.8719683497518318 2.1828616945721868 2.2188857311853321 2.2978327569604100 2.3504426248384966 2.3861770551574359 2.4378397646333738 2.4930016463964169 2.5428328432734904 2.7279164293053899 2.7674031257827592 2.9151115593336798 2.9209192832478035 2.9801427659288002 3.1154239825731564 3.1707551585783791 3.1819258455990282 3.3127327937465689 3.3587295111405906 3.3844663539504216 3.4757642533755622 3.5215792934282941 3.8014622651977055 3.8564081340496799 3.9012402516169171 4.0703993316171569 4.0863792542836643 4.6351311185401149 4.6679663607512270 4.6793317273564368 4.9210241989308203 5.3434947738176719 5.5063164278979979 5.5247756086142914 5.5259948945679529 5.6730030122761503 5.8992676390501533 5.9652813118476686 6.7235922877618455 6.7412086858227624 6.7611092053183359 6.7973829910285870 6.9601961270332184 6.9674493719259143 7.2649639567486552 7.2842607067873715 7.2861648750884598 7.4939224900980879 8.3271467677936073 9.0884951290525784 9.1259214226811523 9.6245340902728529 10.267368342535024 14.979852624320888 9.3228938463707112E-002 0.21044364856784084 0.40884904641547393 0.44465862025670133 0.60352004849024221 0.81738918684069495 0.84450310829089814 0.86498467579885774 0.97511179019948957 0.99063383078403477 1.1425078886480016 1.4389655902445000 1.7148264249544156 1.7734080979278595 1.8291558460124397 1.8719683497524220 2.2188857311863792 2.2978327569690027 2.3861770551655965 2.4930016463977398 2.7279164293056706 2.8575419895258425 2.9209192832476742 3.0984415629603790 3.1154239825730379 3.1707551585785678 3.2537894126591302 3.3127327937465956 3.3587295111407629 3.3844663539506912 3.5215792934282333 3.8564081340503056 4.0703993316167608 4.6351311185445896 4.6793317273508741 5.5045863913244073 5.5247756086139796 5.6730030122743829 5.8986977799182236 5.8992676390501542 5.9652813118473276 6.7235922877615053 6.7412086858227163 6.7522021932196870 6.7611092053184878 6.9601961270327548 7.2649639567489004 7.2861648750861843 8.9685324817162737 9.1259214226810084 9.6245340902722845 + @CHECKOUT-I, Total execution time (CPU/WALL): 1639.78/ 306.53 seconds. +--executable xvtran finished with status 0 in 306.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330703016 + PPPH 119668648 + PPHH 10839350 + PHPH 5639382 + PHHH 1023770 + HHHH 24654 + + TOTAL 467898820 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.145305242929 a.u. + E2(AA) = -0.381715618608 a.u. + E2(AB) = -1.792182794250 a.u. + E2(TOT) = -2.555614031465 a.u. + Total MP2 energy = -1828.700919274393 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07458 [ 19 19 144 144]-0.07458 [ 26 26 220 220]-0.06973 +[ 29 29 299 299]-0.06973 [ 29 26 299 220]-0.05985 [ 26 29 220 299]-0.05985 +[ 29 12 299 33] 0.05776 [ 12 29 33 299] 0.05776 [ 26 19 220 144] 0.05776 +[ 19 26 144 220] 0.05776 [ 26 12 220 33] 0.05307 [ 12 26 33 220] 0.05307 +[ 29 19 299 144] 0.05307 [ 19 29 144 299] 0.05307 [ 12 19 33 144]-0.05129 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7850014542. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 78.37/ 64.87 seconds. +--executable xintprc finished with status 0 in 65.37 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.555614031465 a.u. + The total correlation energy is -2.044336046227 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12972789E+00. + Largest element of DIIS residual : -0.12972789E+00. + The total correlation energy is -2.506941043143 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13938205E+00. + Largest element of DIIS residual : -0.35625575E-01. + The total correlation energy is -2.302452828946 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.52445247E-01. + Largest element of DIIS residual : -0.20411293E-01. + The total correlation energy is -2.304603856964 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15149348E-01. + Largest element of DIIS residual : -0.94044174E-02. + The total correlation energy is -2.329640066049 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.45263360E-02. + Largest element of DIIS residual : -0.44347859E-02. + The total correlation energy is -2.330916428433 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.37117690E-02. + Largest element of DIIS residual : -0.25084597E-02. + The total correlation energy is -2.330078362693 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16661989E-02. + Largest element of DIIS residual : -0.81243286E-03. + The total correlation energy is -2.331235073052 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.58386215E-03. + Largest element of DIIS residual : -0.39242461E-03. + The total correlation energy is -2.331015901874 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.16714486E-03. + Largest element of DIIS residual : -0.15078749E-03. + The total correlation energy is -2.330885229606 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.21142727E-03. + Largest element of DIIS residual : -0.83089834E-04. + The total correlation energy is -2.330952720994 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.82328620E-04. + Largest element of DIIS residual : -0.57764214E-04. + The total correlation energy is -2.330930134395 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.36481403E-04. + Largest element of DIIS residual : -0.24829105E-04. + The total correlation energy is -2.330943144529 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.19072937E-04. + Largest element of DIIS residual : -0.15827084E-04. + The total correlation energy is -2.330948444906 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.14240924E-04. + Largest element of DIIS residual : -0.55228478E-05. + The total correlation energy is -2.330944723336 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.68602159E-05. + Largest element of DIIS residual : 0.23163108E-05. + The total correlation energy is -2.330945751532 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.32388733E-05. + Largest element of DIIS residual : -0.16334818E-05. + The total correlation energy is -2.330946979262 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.16504988E-05. + Largest element of DIIS residual : -0.56429372E-06. + The total correlation energy is -2.330946273886 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.71408172E-06. + Largest element of DIIS residual : -0.34605170E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.330946579368 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 26 220 ]-0.12456 [ 29 299 ]-0.12456 [ 11 34 ]-0.11133 +[ 11 35 ]-0.08795 [ 27 299 ]-0.06378 [ 22 220 ]-0.06378 +[ 11 38 ] 0.06016 [ 17 143 ] 0.04616 [ 11 50 ]-0.04169 +[ 11 37 ] 0.04082 [ 8 32 ] 0.03855 [ 15 142 ] 0.03855 +[ 9 33 ]-0.03601 [ 16 144 ]-0.03601 [ 28 300 ] 0.03340 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.3029997010. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 220 220]-0.05795 [ 29 29 299 299]-0.05795 [ 12 12 33 33]-0.05232 +[ 19 19 144 144]-0.05232 [ 29 26 299 220]-0.03974 [ 26 29 220 299]-0.03974 +[ 29 12 299 33] 0.03376 [ 12 29 33 299] 0.03376 [ 26 19 220 144] 0.03376 +[ 19 26 144 220] 0.03376 [ 26 11 220 34] 0.03226 [ 11 26 34 220] 0.03226 +[ 29 11 299 34] 0.03226 [ 11 29 34 299] 0.03226 [ 26 12 220 33] 0.02854 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7488865700. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.555614031465 -1828.700919274393 DIIS + 1 -2.044336046227 -1828.189641289156 DIIS + 2 -2.506941043143 -1828.652246286071 DIIS + 3 -2.302452828946 -1828.447758071875 DIIS + 4 -2.304603856964 -1828.449909099892 DIIS + 5 -2.329640066049 -1828.474945308977 DIIS + 6 -2.330916428433 -1828.476221671362 DIIS + 7 -2.330078362693 -1828.475383605622 DIIS + 8 -2.331235073052 -1828.476540315981 DIIS + 9 -2.331015901874 -1828.476321144803 DIIS + 10 -2.330885229606 -1828.476190472535 DIIS + 11 -2.330952720994 -1828.476257963922 DIIS + 12 -2.330930134395 -1828.476235377324 DIIS + 13 -2.330943144529 -1828.476248387457 DIIS + 14 -2.330948444906 -1828.476253687835 DIIS + 15 -2.330944723336 -1828.476249966265 DIIS + 16 -2.330945751532 -1828.476250994461 DIIS + 17 -2.330946979262 -1828.476252222190 DIIS + 18 -2.330946579368 -1828.476251822296 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476251822296 + E(CCSD + T(CCSD)) = -1828.671399796507 + E(CCSD(T)) = -1828.634884164467 + @CHECKOUT-I, Total execution time (CPU/WALL): 472503.21/ 17115.67 seconds. +--executable xvcc finished with status 0 in 17115.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.77054322E-01. + Largest element of DIIS residual : 0.77054322E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.76310300E-01. + Largest element of DIIS residual : 0.82445700E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10580285E-01. + Largest element of DIIS residual : 0.28069393E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.19966947E-02. + Largest element of DIIS residual : -0.15266818E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12747020E-02. + Largest element of DIIS residual : -0.63025860E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.57684884E-03. + Largest element of DIIS residual : 0.48975324E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.29905602E-03. + Largest element of DIIS residual : 0.23799186E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18510171E-03. + Largest element of DIIS residual : 0.12036954E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.10005040E-03. + Largest element of DIIS residual : 0.80269544E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.48543454E-04. + Largest element of DIIS residual : 0.22833776E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.25659930E-04. + Largest element of DIIS residual : 0.98301937E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10029332E-04. + Largest element of DIIS residual : 0.39570138E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.35603045E-05. + Largest element of DIIS residual : 0.28056717E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.18503803E-05. + Largest element of DIIS residual : 0.13384478E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13685475E-05. + Largest element of DIIS residual : 0.13117835E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.77513512E-06. + Largest element of DIIS residual : 0.56930722E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9338.80/ 526.59 seconds. +--executable xlambda finished with status 0 in 526.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.008 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.145305242928544 0.0000000000D+00 + + + calling reload -8912135198537 -8912135198905 -8912135044393 -8912134908969 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999758 + E(SCF)= -1826.145305242928544 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3526643497 -7111.7675522320 A1' A1 (1) + 2 2 -31.9355136734 -869.0095066438 A1' A1 (1) + 3 225 -27.4204766275 -746.1491025209 A2'' B2 (3) + 4 3 -27.4098561964 -745.8601058985 E' A1 (1) + 5 135 -27.4098561964 -745.8601058985 E' B1 (2) + 6 226 -20.6817479293 -562.7789722859 E B2 (3) + 7 4 -20.6817476775 -562.7789654335 E A1 (1) + 8 5 -20.6583666513 -562.1427353672 A1 (1) + 9 136 -20.6583666314 -562.1427348258 B1 (2) + 10 6 -20.6583666314 -562.1427348258 A1 (1) + 11 227 -11.4029310536 -310.2895287839 E B2 (3) + 12 7 -11.4029306129 -310.2895167913 E A1 (1) + 13 8 -11.3879079446 -309.8807292045 A1 (1) + 14 137 -11.3879057638 -309.8806698615 B1 (2) + 15 9 -11.3879057638 -309.8806698615 A1 (1) + 16 10 -4.1293911492 -112.3664457704 A1' A1 (1) + 17 228 -2.7177400950 -73.9534677076 A2'' B2 (3) + 18 11 -2.7061979765 -73.6393906953 E' A1 (1) + 19 138 -2.7061979765 -73.6393906953 E' B1 (2) + 20 12 -1.5277963366 -41.5734518737 A1' A1 (1) + 21 229 -1.5276508297 -41.5694924278 A2'' B2 (3) + 22 13 -1.5055499736 -40.9680975608 A1' A1 (1) + 23 139 -1.5053435286 -40.9624799043 E' B1 (2) + 24 14 -1.5053435286 -40.9624799043 E' A1 (1) + 25 15 -0.8631779384 -23.4882658249 A1' A1 (1) + 26 230 -0.8264658706 -22.4892796712 A2'' B2 (3) + 27 140 -0.8072578223 -21.9666021056 E' B1 (2) + 28 16 -0.8072578223 -21.9666021056 E' A1 (1) + 29 17 -0.8069484728 -21.9581842777 A1' A1 (1) + 30 18 -0.7301685430 -19.8688961701 A1' A1 (1) + 31 231 -0.6723405843 -18.2953174141 E'' B2 (3) + 32 315 -0.6723405843 -18.2953174141 E'' A2 (4) + 33 232 -0.6686332723 -18.1944363255 A2'' B2 (3) + 34 19 -0.6683243837 -18.1860310401 E' A1 (1) + 35 141 -0.6683243837 -18.1860310401 E' B1 (2) + 36 20 -0.6476041802 -17.6222056387 E' A1 (1) + 37 142 -0.6476041802 -17.6222056387 E' B1 (2) + 38 143 -0.6371951419 -17.3389613073 A2' B1 (2) + 39 316 -0.6306483700 -17.1608145857 E'' A2 (4) + 40 233 -0.6306483700 -17.1608145857 E'' B2 (3) + 41 21 -0.6244340874 -16.9917153606 E' A1 (1) + 42 144 -0.6244340874 -16.9917153606 E' B1 (2) + 43 22 -0.6046904010 -16.4544623407 A1' A1 (1) + 44 234 -0.6039423478 -16.4341067771 A2'' B2 (3) + 45 317 -0.4794878350 -13.0475273136 E'' A2 (4) + 46 235 -0.4794878350 -13.0475273136 E'' B2 (3) + 47 23 -0.3462201221 -9.4211284832 E' A1 (1) + 48 145 -0.3462201221 -9.4211284832 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0701659147 1.9093116057 A1' A1 (1) + 50 318 0.0932289385 2.5368883885 E'' A2 (4) + 51 236 0.0932289385 2.5368883885 E'' B2 (3) + 52 237 0.0989986979 2.6938915236 A2'' B2 (3) + 53 146 0.1022153879 2.7814221096 E' B1 (2) + 54 25 0.1022153879 2.7814221096 E' A1 (1) + 55 26 0.1316704081 3.5829339570 E' A1 (1) + 56 147 0.1316704081 3.5829339570 E' B1 (2) + 57 148 0.1381317595 3.7587562669 A2' B1 (2) + 58 238 0.1455531486 3.9607025306 A2'' B2 (3) + 59 149 0.1477795828 4.0212868860 E' B1 (2) + 60 27 0.1477795828 4.0212868872 E' A1 (1) + 61 239 0.2104436486 5.7264628053 E'' B2 (3) + 62 319 0.2104436486 5.7264628053 E'' A2 (4) + 63 28 0.2542168246 6.9175914797 A1' A1 (1) + 64 29 0.3278109845 8.9201903820 A1' A1 (1) + 65 150 0.3297278509 8.9723509686 E' B1 (2) + 66 30 0.3297278513 8.9723509806 E' A1 (1) + 67 31 0.3494077038 9.5078669912 A1' A1 (1) + 68 240 0.3905984007 10.6287228374 A2'' B2 (3) + 69 320 0.4088490464 11.1253481547 E'' A2 (4) + 70 241 0.4088490464 11.1253481548 E'' B2 (3) + 71 32 0.4149276397 11.2907550873 A1' A1 (1) + 72 321 0.4446586203 12.0997761979 E'' A2 (4) + 73 242 0.4446586203 12.0997761979 E'' B2 (3) + 74 151 0.4624654076 12.5843235164 E' B1 (2) + 75 33 0.4624654086 12.5843235420 E' A1 (1) + 76 152 0.4856793254 13.2160063339 E' B1 (2) + 77 34 0.4856793255 13.2160063350 E' A1 (1) + 78 243 0.5126489550 13.9498872638 A2'' B2 (3) + 79 153 0.5260076323 14.3133953538 A2' B1 (2) + 80 154 0.5561624511 15.1339496888 E' B1 (2) + 81 35 0.5561624511 15.1339496889 E' A1 (1) + 82 36 0.5884843504 16.0134732830 A1' A1 (1) + 83 322 0.6035200485 16.4226154291 E'' A2 (4) + 84 244 0.6035200485 16.4226154291 E'' B2 (3) + 85 37 0.6379903958 17.3606012655 A1' A1 (1) + 86 245 0.6463039373 17.5868242298 A2'' B2 (3) + 87 155 0.6639400582 18.0667274772 E' B1 (2) + 88 38 0.6639400598 18.0667275206 E' A1 (1) + 89 156 0.6940307972 18.8855381140 E' B1 (2) + 90 39 0.6940307972 18.8855381150 E' A1 (1) + 91 40 0.7101297301 19.3236123486 A1' A1 (1) + 92 246 0.7216992107 19.6384339227 A2'' B2 (3) + 93 247 0.7509688066 20.4349001177 A2'' B2 (3) + 94 41 0.7585029853 20.6399155421 A1' A1 (1) + 95 157 0.7592838769 20.6611646833 E' B1 (2) + 96 42 0.7592838769 20.6611646837 E' A1 (1) + 97 323 0.8173891868 22.2422905501 A1'' A2 (4) + 98 158 0.8390572512 22.8319085564 E' B1 (2) + 99 43 0.8390572512 22.8319085569 E' A1 (1) + 100 324 0.8445031083 22.9800978622 E'' A2 (4) + 101 248 0.8445031083 22.9800978622 E'' B2 (3) + 102 249 0.8649846758 23.5374296483 E'' B2 (3) + 103 325 0.8649846758 23.5374296483 E'' A2 (4) + 104 44 0.8872205241 24.1424978403 A1' A1 (1) + 105 159 0.8879518071 24.1623970644 E' B1 (2) + 106 45 0.8879518072 24.1623970673 E' A1 (1) + 107 160 0.9002481258 24.4969969068 A2' B1 (2) + 108 250 0.9154082801 24.9095256764 A2'' B2 (3) + 109 161 0.9402088331 25.5843830333 E' B1 (2) + 110 46 0.9402088332 25.5843830350 E' A1 (1) + 111 326 0.9751117902 26.5341407810 E'' A2 (4) + 112 251 0.9751117902 26.5341407810 E'' B2 (3) + 113 327 0.9906338308 26.9565169785 E'' A2 (4) + 114 252 0.9906338308 26.9565169785 E'' B2 (3) + 115 253 1.0628161865 28.9206987333 A2'' B2 (3) + 116 47 1.0785151560 29.3478894137 A1' A1 (1) + 117 162 1.0829271785 29.4679466484 E' B1 (2) + 118 48 1.0829271800 29.4679466902 E' A1 (1) + 119 163 1.1151110752 30.3437150021 E' B1 (2) + 120 49 1.1151110774 30.3437150618 E' A1 (1) + 121 328 1.1425078886 31.0892201955 E'' A2 (4) + 122 254 1.1425078887 31.0892201956 E'' B2 (3) + 123 164 1.1620054071 31.6197746442 A2' B1 (2) + 124 50 1.1956145588 32.5343261570 A1' A1 (1) + 125 165 1.2513689018 34.0514789615 E' B1 (2) + 126 51 1.2513689051 34.0514790523 E' A1 (1) + 127 52 1.2887665205 35.0691199033 A1' A1 (1) + 128 255 1.2898108740 35.0975382070 A2'' B2 (3) + 129 166 1.3284021175 36.1476593284 E' B1 (2) + 130 53 1.3284021193 36.1476593788 E' A1 (1) + 131 54 1.3605795237 37.0232510650 A1' A1 (1) + 132 329 1.4389655902 39.1562443756 E'' A2 (4) + 133 256 1.4389655902 39.1562443756 E'' B2 (3) + 134 167 1.4847527839 40.4021772561 E' B1 (2) + 135 55 1.4847527847 40.4021772786 E' A1 (1) + 136 257 1.4864151328 40.4474120691 A2'' B2 (3) + 137 56 1.4973736632 40.7456088418 A1' A1 (1) + 138 57 1.5538200764 42.2815938328 E' A1 (1) + 139 168 1.5538200764 42.2815938333 E' B1 (2) + 140 258 1.5990303407 43.5118276684 A2'' B2 (3) + 141 259 1.7148264250 46.6627993139 E'' B2 (3) + 142 330 1.7148264250 46.6627993139 E'' A2 (4) + 143 58 1.7558084294 47.7779763496 A1' A1 (1) + 144 169 1.7563673867 47.7931863520 E' B1 (2) + 145 59 1.7563673868 47.7931863548 E' A1 (1) + 146 331 1.7734080979 48.2568876774 A1'' A2 (4) + 147 260 1.8291558460 49.7738610242 E'' B2 (3) + 148 332 1.8291558460 49.7738610242 E'' A2 (4) + 149 261 1.8719683498 50.9388484778 E'' B2 (3) + 150 333 1.8719683498 50.9388484778 E'' A2 (4) + 151 170 1.8850378069 51.2944864870 E' B1 (2) + 152 60 1.8850378070 51.2944864897 E' A1 (1) + 153 61 1.9358569163 52.6773447565 A1' A1 (1) + 154 171 1.9411041130 52.8201282383 E' B1 (2) + 155 62 1.9411041132 52.8201282437 E' A1 (1) + 156 63 2.0246589329 55.0937704770 A1' A1 (1) + 157 172 2.1784534489 59.2787320172 A2' B1 (2) + 158 173 2.1818554996 59.3713065239 E' B1 (2) + 159 64 2.1818554998 59.3713065284 E' A1 (1) + 160 262 2.1828616946 59.3986864802 A2'' B2 (3) + 161 263 2.2188857312 60.3789503521 E'' B2 (3) + 162 334 2.2188857312 60.3789503521 E'' A2 (4) + 163 65 2.2835999541 62.1399138830 A1' A1 (1) + 164 174 2.2948617355 62.4463625356 E' B1 (2) + 165 66 2.2948617356 62.4463625379 E' A1 (1) + 166 264 2.2978327570 62.5272081387 E'' B2 (3) + 167 335 2.2978327570 62.5272081390 E'' A2 (4) + 168 265 2.3504426248 63.9587954242 A2'' B2 (3) + 169 266 2.3861770552 64.9311787082 E'' B2 (3) + 170 336 2.3861770552 64.9311787084 E'' A2 (4) + 171 175 2.3868471897 64.9494139964 A2' B1 (2) + 172 67 2.3957631183 65.1920287485 A1' A1 (1) + 173 176 2.4097572381 65.5728281071 E' B1 (2) + 174 68 2.4097572383 65.5728281126 E' A1 (1) + 175 267 2.4378397646 66.3369925032 A2'' B2 (3) + 176 268 2.4930016464 67.8380236169 E'' B2 (3) + 177 337 2.4930016464 67.8380236170 E'' A2 (4) + 178 177 2.5197571654 68.5660783022 E' B1 (2) + 179 69 2.5197571655 68.5660783050 E' A1 (1) + 180 70 2.5257995892 68.7305010140 A1' A1 (1) + 181 71 2.5396330409 69.1069283716 E' A1 (1) + 182 178 2.5396330409 69.1069283725 E' B1 (2) + 183 269 2.5428328433 69.1939994204 A2'' B2 (3) + 184 179 2.5900046271 70.4776089157 E' B1 (2) + 185 72 2.5900046272 70.4776089189 E' A1 (1) + 186 73 2.6401428922 71.8419404713 A1' A1 (1) + 187 270 2.7279164293 74.2303798410 E'' B2 (3) + 188 338 2.7279164293 74.2303798410 E'' A2 (4) + 189 180 2.7518413550 74.8814101672 A2' B1 (2) + 190 271 2.7674031258 75.3048674780 A2'' B2 (3) + 191 181 2.8016335830 76.2363255736 E' B1 (2) + 192 74 2.8016335836 76.2363255906 E' A1 (1) + 193 75 2.8021433250 76.2501963592 A1' A1 (1) + 194 339 2.8575419895 77.7576706586 A1'' A2 (4) + 195 182 2.8586321847 77.7873363784 A2' B1 (2) + 196 183 2.9067778109 79.0974454697 E' B1 (2) + 197 76 2.9067778111 79.0974454774 E' A1 (1) + 198 272 2.9151115593 79.3242182948 A2'' B2 (3) + 199 77 2.9202355993 79.4636505104 A1' A1 (1) + 200 340 2.9209192832 79.4822544969 E'' A2 (4) + 201 273 2.9209192832 79.4822544969 E'' B2 (3) + 202 184 2.9337738080 79.8320438976 A2' B1 (2) + 203 274 2.9801427659 81.0938073904 A2'' B2 (3) + 204 185 2.9817986744 81.1388669504 E' B1 (2) + 205 78 2.9817986746 81.1388669550 E' A1 (1) + 206 186 3.0768302850 83.7248085411 E' B1 (2) + 207 79 3.0768302851 83.7248085453 E' A1 (1) + 208 341 3.0984415630 84.3128813122 A1'' A2 (4) + 209 342 3.1154239826 84.7749964433 E'' A2 (4) + 210 275 3.1154239826 84.7749964434 E'' B2 (3) + 211 187 3.1671130256 86.1815268106 E' B1 (2) + 212 80 3.1671130256 86.1815268112 E' A1 (1) + 213 276 3.1707551586 86.2806342876 E'' B2 (3) + 214 343 3.1707551586 86.2806342876 E'' A2 (4) + 215 277 3.1819258456 86.5846041350 A2'' B2 (3) + 216 81 3.2116947033 87.3946559363 A1' A1 (1) + 217 344 3.2537894127 88.5401112107 A1'' A2 (4) + 218 278 3.3127327937 90.1440421524 E'' B2 (3) + 219 345 3.3127327937 90.1440421524 E'' A2 (4) + 220 82 3.3411798506 90.9181259219 A1' A1 (1) + 221 188 3.3428198926 90.9627537356 E' B1 (2) + 222 83 3.3428198927 90.9627537372 E' A1 (1) + 223 279 3.3587295111 91.3956764645 E'' B2 (3) + 224 346 3.3587295111 91.3956764645 E'' A2 (4) + 225 189 3.3677453461 91.6410098066 E' B1 (2) + 226 84 3.3677453461 91.6410098067 E' A1 (1) + 227 280 3.3844663540 92.0960115617 E'' B2 (3) + 228 347 3.3844663540 92.0960115618 E'' A2 (4) + 229 190 3.3862822603 92.1454248855 E' B1 (2) + 230 85 3.3862822615 92.1454249175 E' A1 (1) + 231 191 3.4491663479 93.8565879026 A2' B1 (2) + 232 86 3.4501021877 93.8820533987 A1' A1 (1) + 233 281 3.4757642534 94.5803537066 A2'' B2 (3) + 234 87 3.5030533646 95.3229281756 A1' A1 (1) + 235 348 3.5215792934 95.8270443270 E'' A2 (4) + 236 282 3.5215792934 95.8270443270 E'' B2 (3) + 237 192 3.5904689501 97.7016271882 E' B1 (2) + 238 88 3.5904689502 97.7016271886 E' A1 (1) + 239 193 3.7868903779 103.0465259674 E' B1 (2) + 240 89 3.7868903795 103.0465260097 E' A1 (1) + 241 283 3.8014622652 103.4430471789 A2'' B2 (3) + 242 90 3.8311902885 104.2519878188 A1' A1 (1) + 243 194 3.8526053010 104.8347199352 E' B1 (2) + 244 91 3.8526053016 104.8347199497 E' A1 (1) + 245 284 3.8564081340 104.9382002825 E'' B2 (3) + 246 349 3.8564081341 104.9382002825 E'' A2 (4) + 247 285 3.9012402516 106.1581442223 A2'' B2 (3) + 248 195 3.9787232329 108.2665633333 E' B1 (2) + 249 92 3.9787232329 108.2665633335 E' A1 (1) + 250 196 4.0312163869 109.6949746716 A2' B1 (2) + 251 93 4.0511164349 110.2364825084 E' A1 (1) + 252 197 4.0511164349 110.2364825084 E' B1 (2) + 253 350 4.0703993316 110.7611968037 E'' A2 (4) + 254 286 4.0703993316 110.7611968037 E'' B2 (3) + 255 287 4.0863792543 111.1960326061 A2'' B2 (3) + 256 94 4.1055441886 111.7175369808 A1' A1 (1) + 257 95 4.2470515302 115.5681475071 A1' A1 (1) + 258 288 4.6351311185 126.1283299759 E'' B2 (3) + 259 351 4.6351311185 126.1283299760 E'' A2 (4) + 260 198 4.6401002836 126.2635478304 E' B1 (2) + 261 96 4.6401002836 126.2635478305 E' A1 (1) + 262 199 4.6674105405 127.0066977037 E' B1 (2) + 263 97 4.6674105406 127.0066977063 E' A1 (1) + 264 289 4.6679663608 127.0218223407 A2'' B2 (3) + 265 352 4.6793317274 127.3310896887 E'' A2 (4) + 266 290 4.6793317274 127.3310896889 E'' B2 (3) + 267 200 4.6892206843 127.6001818868 A2' B1 (2) + 268 98 4.7502591918 129.2611241170 A1' A1 (1) + 269 99 4.9140323550 133.7176184524 A1' A1 (1) + 270 291 4.9210241989 133.9078761978 A2'' B2 (3) + 271 201 4.9658260916 135.1269976758 E' B1 (2) + 272 100 4.9658260923 135.1269976957 E' A1 (1) + 273 202 5.0743312609 138.0795734382 E' B1 (2) + 274 101 5.0743312610 138.0795734407 E' A1 (1) + 275 102 5.1086264503 139.0127929856 A1' A1 (1) + 276 103 5.3251452584 144.9045692873 A1' A1 (1) + 277 292 5.3434947738 145.4038849862 A2'' B2 (3) + 278 353 5.5045863913 149.7874107528 A1'' A2 (4) + 279 203 5.5047232752 149.7911355519 A2' B1 (2) + 280 104 5.5058083732 149.8206625701 A1' A1 (1) + 281 293 5.5063164279 149.8344874413 A2'' B2 (3) + 282 204 5.5243246582 150.3245163012 A2' B1 (2) + 283 354 5.5247756086 150.3367872850 E'' A2 (4) + 284 294 5.5247756086 150.3367872850 E'' B2 (3) + 285 205 5.5249958298 150.3427798082 E' B1 (2) + 286 105 5.5249958298 150.3427798082 E' A1 (1) + 287 295 5.5259948946 150.3699657425 A2'' B2 (3) + 288 355 5.6730030123 154.3702599964 E'' A2 (4) + 289 296 5.6730030123 154.3702599964 E'' B2 (3) + 290 206 5.8476874985 159.1236665249 E' B1 (2) + 291 106 5.8476874985 159.1236665256 E' A1 (1) + 292 356 5.8986977799 160.5117268501 A1'' A2 (4) + 293 297 5.8992676391 160.5272335054 E'' B2 (3) + 294 357 5.8992676391 160.5272335054 E'' A2 (4) + 295 107 5.9144432103 160.9401817919 A1' A1 (1) + 296 207 5.9208839566 161.1154434100 E' B1 (2) + 297 108 5.9208839566 161.1154434100 E' A1 (1) + 298 358 5.9652813118 162.3235568655 E'' A2 (4) + 299 298 5.9652813118 162.3235568655 E'' B2 (3) + 300 208 6.1609192963 167.6471370688 E' B1 (2) + 301 109 6.1609192963 167.6471370693 E' A1 (1) + 302 110 6.4021610314 174.2116584148 A1' A1 (1) + 303 359 6.7235922878 182.9582475676 E'' A2 (4) + 304 299 6.7235922878 182.9582475676 E'' B2 (3) + 305 209 6.7377441508 183.3433393389 E' B1 (2) + 306 111 6.7377441508 183.3433393390 E' A1 (1) + 307 360 6.7412086858 183.4376141293 E'' A2 (4) + 308 300 6.7412086858 183.4376141293 E'' B2 (3) + 309 361 6.7522021932 183.7367626740 A1'' A2 (4) + 310 301 6.7611092053 183.9791347952 E'' B2 (3) + 311 362 6.7611092053 183.9791347952 E'' A2 (4) + 312 210 6.7679052531 184.1640646578 E' B1 (2) + 313 112 6.7679052531 184.1640646580 E' A1 (1) + 314 113 6.7786964975 184.4577093450 A1' A1 (1) + 315 302 6.7973829910 184.9661946855 A2'' B2 (3) + 316 211 6.8205395791 185.5963174818 A2' B1 (2) + 317 212 6.8286786784 185.8177936324 E' B1 (2) + 318 114 6.8286786784 185.8177936329 E' A1 (1) + 319 213 6.8516184745 186.4420172192 E' B1 (2) + 320 115 6.8516184745 186.4420172192 E' A1 (1) + 321 116 6.9494727951 189.1047686556 A1' A1 (1) + 322 363 6.9601961270 189.3965653519 E'' A2 (4) + 323 303 6.9601961270 189.3965653519 E'' B2 (3) + 324 304 6.9674493719 189.5939361796 A2'' B2 (3) + 325 214 7.0180629996 190.9712030064 E' B1 (2) + 326 117 7.0180629996 190.9712030074 E' A1 (1) + 327 118 7.0828016638 192.7328316209 A1' A1 (1) + 328 305 7.2649639567 197.6897196143 E'' B2 (3) + 329 364 7.2649639567 197.6897196143 E'' A2 (4) + 330 215 7.2671289789 197.7486328627 E' B1 (2) + 331 119 7.2671289789 197.7486328630 E' A1 (1) + 332 306 7.2842607068 198.2148108779 A2'' B2 (3) + 333 365 7.2861648751 198.2666259316 E'' A2 (4) + 334 307 7.2861648751 198.2666259316 E'' B2 (3) + 335 216 7.2946304571 198.4969861297 E' B1 (2) + 336 120 7.2946304571 198.4969861301 E' A1 (1) + 337 217 7.2959551516 198.5330328997 A2' B1 (2) + 338 121 7.4567020620 202.9071787074 A1' A1 (1) + 339 308 7.4939224901 203.9199980479 A2'' B2 (3) + 340 218 7.5060826035 204.2508915550 E' B1 (2) + 341 122 7.5060826035 204.2508915563 E' A1 (1) + 342 123 7.5303453791 204.9111152451 A1' A1 (1) + 343 124 8.0163387218 218.1356664225 A1' A1 (1) + 344 219 8.1393045742 221.4817373790 E' B1 (2) + 345 125 8.1393045743 221.4817373794 E' A1 (1) + 346 126 8.2187951909 223.6447870260 A1' A1 (1) + 347 309 8.3271467678 226.5931833265 A2'' B2 (3) + 348 366 8.9685324817 244.0461758953 A1'' A2 (4) + 349 220 9.0611903615 246.5675249885 E' B1 (2) + 350 127 9.0611903615 246.5675249885 E' A1 (1) + 351 310 9.0884951291 247.3105254857 A2'' B2 (3) + 352 367 9.1259214227 248.3289467108 E'' A2 (4) + 353 311 9.1259214227 248.3289467109 E'' B2 (3) + 354 221 9.2138169781 250.7207063672 E' B1 (2) + 355 128 9.2138169781 250.7207063685 E' A1 (1) + 356 129 9.4363889412 256.7771973915 A1' A1 (1) + 357 368 9.6245340903 261.8968871768 E'' A2 (4) + 358 312 9.6245340903 261.8968871768 E'' B2 (3) + 359 222 9.8344714425 267.6095729589 A2' B1 (2) + 360 223 9.9560195517 270.9170651595 E' B1 (2) + 361 130 9.9560195517 270.9170651604 E' A1 (1) + 362 131 10.1773858830 276.9407492716 A1' A1 (1) + 363 313 10.2673683425 279.3892964777 A2'' B2 (3) + 364 132 14.5963825170 397.1877609218 A1' A1 (1) + 365 133 14.7639076537 401.7463516465 A1' A1 (1) + 366 224 14.8136912514 403.1010322111 E' B1 (2) + 367 134 14.8136912515 403.1010322136 E' A1 (1) + 368 314 14.9798526243 407.6225130359 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.05/ 6.31 seconds. +--executable xvscf finished with status 0 in 6.34 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50055491 AO integrals were read. + 58764653 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 98830252 AO integrals were read. + 116398348 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 190309608 AO integrals were read. + 227975174 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145337615 AO integrals were read. + 175752803 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3526643 1 185 1.9411041 2 + 2 -31.9355137 1 186 2.1784534 2 + 3 -27.4098562 1 187 2.1818555 2 + 4 -20.6817477 1 188 2.2948617 2 + 5 -20.6583667 1 189 2.3868472 2 + 6 -20.6583666 1 190 2.4097572 2 + 7 -11.4029306 1 191 2.5197572 2 + 8 -11.3879079 1 192 2.5396330 2 + 9 -11.3879058 1 193 2.5900046 2 + 10 -4.1293911 1 194 2.7518414 2 + 11 -2.7061980 1 195 2.8016336 2 + 12 -1.5277963 1 196 2.8586322 2 + 13 -1.5055500 1 197 2.9067778 2 + 14 -1.5053435 1 198 2.9337738 2 + 15 -0.8631779 1 199 2.9817987 2 + 16 -0.8072578 1 200 3.0768303 2 + 17 -0.8069485 1 201 3.1671130 2 + 18 -0.7301685 1 202 3.3428199 2 + 19 -0.6683244 1 203 3.3677453 2 + 20 -0.6476042 1 204 3.3862823 2 + 21 -0.6244341 1 205 3.4491663 2 + 22 -0.6046904 1 206 3.5904690 2 + 23 -0.3462201 1 207 3.7868904 2 + 24 -27.4098562 2 208 3.8526053 2 + 25 -20.6583666 2 209 3.9787232 2 + 26 -11.3879058 2 210 4.0312164 2 + 27 -2.7061980 2 211 4.0511164 2 + 28 -1.5053435 2 212 4.6401003 2 + 29 -0.8072578 2 213 4.6674105 2 + 30 -0.6683244 2 214 4.6892207 2 + 31 -0.6476042 2 215 4.9658261 2 + 32 -0.6371951 2 216 5.0743313 2 + 33 -0.6244341 2 217 5.5047233 2 + 34 -0.3462201 2 218 5.5243247 2 + 35 -27.4204766 3 219 5.5249958 2 + 36 -20.6817479 3 220 5.8476875 2 + 37 -11.4029311 3 221 5.9208840 2 + 38 -2.7177401 3 222 6.1609193 2 + 39 -1.5276508 3 223 6.7377442 2 + 40 -0.8264659 3 224 6.7679053 2 + 41 -0.6723406 3 225 6.8205396 2 + 42 -0.6686333 3 226 6.8286787 2 + 43 -0.6306484 3 227 6.8516185 2 + 44 -0.6039423 3 228 7.0180630 2 + 45 -0.4794878 3 229 7.2671290 2 + 46 -0.6723406 4 230 7.2946305 2 + 47 -0.6306484 4 231 7.2959552 2 + 48 -0.4794878 4 232 7.5060826 2 + 49 0.0701659 1 233 8.1393046 2 + 50 0.1022154 1 234 9.0611904 2 + 51 0.1316704 1 235 9.2138170 2 + 52 0.1477796 1 236 9.8344714 2 + 53 0.2542168 1 237 9.9560196 2 + 54 0.3278110 1 238 14.8136913 2 + 55 0.3297279 1 239 0.0932289 3 + 56 0.3494077 1 240 0.0989987 3 + 57 0.4149276 1 241 0.1455531 3 + 58 0.4624654 1 242 0.2104436 3 + 59 0.4856793 1 243 0.3905984 3 + 60 0.5561625 1 244 0.4088490 3 + 61 0.5884844 1 245 0.4446586 3 + 62 0.6379904 1 246 0.5126490 3 + 63 0.6639401 1 247 0.6035200 3 + 64 0.6940308 1 248 0.6463039 3 + 65 0.7101297 1 249 0.7216992 3 + 66 0.7585030 1 250 0.7509688 3 + 67 0.7592839 1 251 0.8445031 3 + 68 0.8390573 1 252 0.8649847 3 + 69 0.8872205 1 253 0.9154083 3 + 70 0.8879518 1 254 0.9751118 3 + 71 0.9402088 1 255 0.9906338 3 + 72 1.0785152 1 256 1.0628162 3 + 73 1.0829272 1 257 1.1425079 3 + 74 1.1151111 1 258 1.2898109 3 + 75 1.1956146 1 259 1.4389656 3 + 76 1.2513689 1 260 1.4864151 3 + 77 1.2887665 1 261 1.5990303 3 + 78 1.3284021 1 262 1.7148264 3 + 79 1.3605795 1 263 1.8291558 3 + 80 1.4847528 1 264 1.8719683 3 + 81 1.4973737 1 265 2.1828617 3 + 82 1.5538201 1 266 2.2188857 3 + 83 1.7558084 1 267 2.2978328 3 + 84 1.7563674 1 268 2.3504426 3 + 85 1.8850378 1 269 2.3861771 3 + 86 1.9358569 1 270 2.4378398 3 + 87 1.9411041 1 271 2.4930016 3 + 88 2.0246589 1 272 2.5428328 3 + 89 2.1818555 1 273 2.7279164 3 + 90 2.2836000 1 274 2.7674031 3 + 91 2.2948617 1 275 2.9151116 3 + 92 2.3957631 1 276 2.9209193 3 + 93 2.4097572 1 277 2.9801428 3 + 94 2.5197572 1 278 3.1154240 3 + 95 2.5257996 1 279 3.1707552 3 + 96 2.5396330 1 280 3.1819258 3 + 97 2.5900046 1 281 3.3127328 3 + 98 2.6401429 1 282 3.3587295 3 + 99 2.8016336 1 283 3.3844664 3 + 100 2.8021433 1 284 3.4757643 3 + 101 2.9067778 1 285 3.5215793 3 + 102 2.9202356 1 286 3.8014623 3 + 103 2.9817987 1 287 3.8564081 3 + 104 3.0768303 1 288 3.9012403 3 + 105 3.1671130 1 289 4.0703993 3 + 106 3.2116947 1 290 4.0863793 3 + 107 3.3411799 1 291 4.6351311 3 + 108 3.3428199 1 292 4.6679664 3 + 109 3.3677453 1 293 4.6793317 3 + 110 3.3862823 1 294 4.9210242 3 + 111 3.4501022 1 295 5.3434948 3 + 112 3.5030534 1 296 5.5063164 3 + 113 3.5904690 1 297 5.5247756 3 + 114 3.7868904 1 298 5.5259949 3 + 115 3.8311903 1 299 5.6730030 3 + 116 3.8526053 1 300 5.8992676 3 + 117 3.9787232 1 301 5.9652813 3 + 118 4.0511164 1 302 6.7235923 3 + 119 4.1055442 1 303 6.7412087 3 + 120 4.2470515 1 304 6.7611092 3 + 121 4.6401003 1 305 6.7973830 3 + 122 4.6674105 1 306 6.9601961 3 + 123 4.7502592 1 307 6.9674494 3 + 124 4.9140324 1 308 7.2649640 3 + 125 4.9658261 1 309 7.2842607 3 + 126 5.0743313 1 310 7.2861649 3 + 127 5.1086265 1 311 7.4939225 3 + 128 5.3251453 1 312 8.3271468 3 + 129 5.5058084 1 313 9.0884951 3 + 130 5.5249958 1 314 9.1259214 3 + 131 5.8476875 1 315 9.6245341 3 + 132 5.9144432 1 316 10.2673683 3 + 133 5.9208840 1 317 14.9798526 3 + 134 6.1609193 1 318 0.0932289 4 + 135 6.4021610 1 319 0.2104436 4 + 136 6.7377442 1 320 0.4088490 4 + 137 6.7679053 1 321 0.4446586 4 + 138 6.7786965 1 322 0.6035200 4 + 139 6.8286787 1 323 0.8173892 4 + 140 6.8516185 1 324 0.8445031 4 + 141 6.9494728 1 325 0.8649847 4 + 142 7.0180630 1 326 0.9751118 4 + 143 7.0828017 1 327 0.9906338 4 + 144 7.2671290 1 328 1.1425079 4 + 145 7.2946305 1 329 1.4389656 4 + 146 7.4567021 1 330 1.7148264 4 + 147 7.5060826 1 331 1.7734081 4 + 148 7.5303454 1 332 1.8291558 4 + 149 8.0163387 1 333 1.8719683 4 + 150 8.1393046 1 334 2.2188857 4 + 151 8.2187952 1 335 2.2978328 4 + 152 9.0611904 1 336 2.3861771 4 + 153 9.2138170 1 337 2.4930016 4 + 154 9.4363889 1 338 2.7279164 4 + 155 9.9560196 1 339 2.8575420 4 + 156 10.1773859 1 340 2.9209193 4 + 157 14.5963825 1 341 3.0984416 4 + 158 14.7639077 1 342 3.1154240 4 + 159 14.8136913 1 343 3.1707552 4 + 160 0.1022154 2 344 3.2537894 4 + 161 0.1316704 2 345 3.3127328 4 + 162 0.1381318 2 346 3.3587295 4 + 163 0.1477796 2 347 3.3844664 4 + 164 0.3297279 2 348 3.5215793 4 + 165 0.4624654 2 349 3.8564081 4 + 166 0.4856793 2 350 4.0703993 4 + 167 0.5260076 2 351 4.6351311 4 + 168 0.5561625 2 352 4.6793317 4 + 169 0.6639401 2 353 5.5045864 4 + 170 0.6940308 2 354 5.5247756 4 + 171 0.7592839 2 355 5.6730030 4 + 172 0.8390573 2 356 5.8986978 4 + 173 0.8879518 2 357 5.8992676 4 + 174 0.9002481 2 358 5.9652813 4 + 175 0.9402088 2 359 6.7235923 4 + 176 1.0829272 2 360 6.7412087 4 + 177 1.1151111 2 361 6.7522022 4 + 178 1.1620054 2 362 6.7611092 4 + 179 1.2513689 2 363 6.9601961 4 + 180 1.3284021 2 364 7.2649640 4 + 181 1.4847528 2 365 7.2861649 4 + 182 1.5538201 2 366 8.9685325 4 + 183 1.7563674 2 367 9.1259214 4 + 184 1.8850378 2 368 9.6245341 4 +------------------------------------------------------------------------ + -261.35266434972840 -31.935513673437178 -27.409856196378406 -20.681747677461328 -20.658366651332766 -20.658366631437030 -11.402930612901876 -11.387907944602832 -11.387905763786607 -4.1293911492343742 -2.7061979765181174 -1.5277963366483502 -1.5055499736482023 -1.5053435285588153 -0.86317793842539159 -0.80725782231396326 -0.80694847280923732 -0.73016854299503031 -0.66832438368838565 -0.64760418019560506 -0.62443408741234585 -0.60469040103041283 -0.34622012209851349 -27.409856196377348 -20.658366631437559 -11.387905763786634 -2.7061979765180197 -1.5053435285590087 -0.80725782231411491 -0.66832438368836466 -0.64760418019535293 -0.63719514191575422 -0.62443408741223361 -0.34622012209747283 -27.420476627473938 -20.681747929283887 -11.402931053622179 -2.7177400950377226 -1.5276508296833562 -0.82646587057299448 -0.67234058427683741 -0.66863327226289337 -0.63064836996449936 -0.60394234778697842 -0.47948783499210668 -0.67234058427669496 -0.63064836996474671 -0.47948783499258407 7.0165914669642032E-002 0.10221538790418178 0.13167040809172584 0.14777958283314924 0.25421682455488626 0.32781098450273372 0.32972785134415578 0.34940770380796171 0.41492763970541302 0.46246540857664054 0.48567932547596904 0.55616245107390638 0.58848435037629676 0.63799039579435535 0.66394005975368575 0.69403079723625005 0.71012973006876290 0.75850298526501903 0.75928387689857990 0.83905725119636232 0.88722052405166996 0.88795180722990108 0.94020883315507142 1.0785151560397312 1.0829271800357267 1.1151110774390063 1.1956145587570333 1.2513689051290080 1.2887665205321046 1.3284021193417683 1.3605795236766169 1.4847527846951896 1.4973736631767642 1.5538200763739793 1.7558084294086234 1.7563673868485921 1.8850378069957678 1.9358569162832093 1.9411041132043747 2.0246589328871454 2.1818554997961948 2.2835999540929599 2.2948617356180567 2.3957631183318289 2.4097572383097043 2.5197571654865754 2.5257995892272347 2.5396330409124204 2.5900046272150812 2.6401428922324097 2.8016335836342154 2.8021433250335641 2.9067778111337139 2.9202355992809310 2.9817986745564427 3.0768302851274658 3.1671130256170530 3.2116947033369563 3.3411798505578463 3.3428198926923511 3.3677453461141367 3.3862822614705204 3.4501021877012006 3.5030533646305928 3.5904689501602554 3.7868903794770401 3.8311902885042839 3.8526053015644641 3.9787232329193105 4.0511164349092361 4.1055441885686665 4.2470515301734446 4.6401002835629974 4.6674105406293842 4.7502591917854504 4.9140323550175724 4.9658260923129696 5.0743312609645521 5.1086264502687477 5.3251452584089227 5.5058083732013703 5.5249958298047437 5.8476874985190115 5.9144432102598579 5.9208839566021085 6.1609192963432493 6.4021610314311674 6.7377441508156828 6.7679052531361537 6.7786964974727617 6.8286786783822402 6.8516184744663153 6.9494727951091875 7.0180629995980475 7.0828016638409803 7.2671289789318489 7.2946304571224001 7.4567020619552462 7.5060826035146526 7.5303453791009511 8.0163387217760924 8.1393045742551600 8.2187951909137400 9.0611903615480749 9.2138169780990786 9.4363889412377961 9.9560195517440757 10.177385882984343 14.596382516951675 14.763907653682431 14.813691251493310 0.10221538790414444 0.13167040809213254 0.13813175947826473 0.14777958279003442 0.32972785090206685 0.46246540763393812 0.48567932543732162 0.52600763229984115 0.55616245107252227 0.66394005815910073 0.69403079719994221 0.75928387688197652 0.83905725117927055 0.88795180712600619 0.90024812581946945 0.94020883309145864 1.0829271784997174 1.1151110752454780 1.1620054070522037 1.2513689017936562 1.3284021174887375 1.4847527838681940 1.5538200763914061 1.7563673867455964 1.8850378068983216 1.9411041130046811 2.1784534489031646 2.1818554996335031 2.2948617355347651 2.3868471897088259 2.4097572381084693 2.5197571653869870 2.5396330409470274 2.5900046270975778 2.7518413550109835 2.8016335830096746 2.8586321847335046 2.9067778108528652 2.9337738079712379 2.9817986743888141 3.0768302849710536 3.1671130255935300 3.3428198926340138 3.3677453461129305 3.3862822602950797 3.4491663478819734 3.5904689501452225 3.7868903779219489 3.8526053010294237 3.9787232329122948 4.0312163868726696 4.0511164349098561 4.6401002835604785 4.6674105405359940 4.6892206842682560 4.9658260915843613 5.0743312608705287 5.5047232751818527 5.5243246582311309 5.5249958298047233 5.8476874984931539 5.9208839566017808 6.1609192963282000 6.7377441508128637 6.7679052531295234 6.8205395790999299 6.8286786783639615 6.8516184744656679 7.0180629995624404 7.2671289789230427 7.2946304571101139 7.2959551516127510 7.5060826034681591 8.1393045742401942 9.0611903615478049 9.2138169780536892 9.8344714425239630 9.9560195517106944 14.813691251401849 9.3228938463807018E-002 9.8998697862610369E-002 0.14555314856335508 0.21044364856763653 0.39059840071898239 0.40884904641855130 0.44465862025682368 0.51264895498838470 0.60352004849128416 0.64630393726332380 0.72169921073035337 0.75096880659459375 0.84450310829137887 0.86498467579857452 0.91540828006617747 0.97511179019996674 0.99063383078489797 1.0628161864519932 1.1425078886512881 1.2898108740394840 1.4389655902452372 1.4864151327601054 1.5990303406784889 1.7148264249539393 1.8291558460123447 1.8719683497518318 2.1828616945721868 2.2188857311853321 2.2978327569604100 2.3504426248384966 2.3861770551574359 2.4378397646333738 2.4930016463964169 2.5428328432734904 2.7279164293053899 2.7674031257827592 2.9151115593336798 2.9209192832478035 2.9801427659288002 3.1154239825731564 3.1707551585783791 3.1819258455990282 3.3127327937465689 3.3587295111405906 3.3844663539504216 3.4757642533755622 3.5215792934282941 3.8014622651977055 3.8564081340496799 3.9012402516169171 4.0703993316171569 4.0863792542836643 4.6351311185401149 4.6679663607512270 4.6793317273564368 4.9210241989308203 5.3434947738176719 5.5063164278979979 5.5247756086142914 5.5259948945679529 5.6730030122761503 5.8992676390501533 5.9652813118476686 6.7235922877618455 6.7412086858227624 6.7611092053183359 6.7973829910285870 6.9601961270332184 6.9674493719259143 7.2649639567486552 7.2842607067873715 7.2861648750884598 7.4939224900980879 8.3271467677936073 9.0884951290525784 9.1259214226811523 9.6245340902728529 10.267368342535024 14.979852624320888 9.3228938463707112E-002 0.21044364856784084 0.40884904641547393 0.44465862025670133 0.60352004849024221 0.81738918684069495 0.84450310829089814 0.86498467579885774 0.97511179019948957 0.99063383078403477 1.1425078886480016 1.4389655902445000 1.7148264249544156 1.7734080979278595 1.8291558460124397 1.8719683497524220 2.2188857311863792 2.2978327569690027 2.3861770551655965 2.4930016463977398 2.7279164293056706 2.8575419895258425 2.9209192832476742 3.0984415629603790 3.1154239825730379 3.1707551585785678 3.2537894126591302 3.3127327937465956 3.3587295111407629 3.3844663539506912 3.5215792934282333 3.8564081340503056 4.0703993316167608 4.6351311185445896 4.6793317273508741 5.5045863913244073 5.5247756086139796 5.6730030122743829 5.8986977799182236 5.8992676390501542 5.9652813118473276 6.7235922877615053 6.7412086858227163 6.7522021932196870 6.7611092053184878 6.9601961270327548 7.2649639567489004 7.2861648750861843 8.9685324817162737 9.1259214226810084 9.6245340902722845 + @CHECKOUT-I, Total execution time (CPU/WALL): 1910.21/ 341.54 seconds. +--executable xvtran finished with status 0 in 341.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330703016 + PPPH 198320514 + PPHH 29780796 + PHPH 15297264 + PHHH 4607363 + HHHH 182025 + + TOTAL 578890978 + @CHECKOUT-I, Total execution time (CPU/WALL): 74.06/ 68.94 seconds. +--executable xintprc finished with status 0 in 69.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.15/ 13.31 seconds. +--executable xfillfc finished with status 0 in 13.34 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00157 2.00133 2.00133 2.00032 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98055 1.98033 1.98032 1.98032 1.98023 + 1.96140 1.96092 1.96090 1.96090 1.96046 1.95379 1.93804 1.93804 + 1.93757 1.93722 1.93722 1.93650 1.93650 1.93530 1.93093 1.93093 + 1.93085 1.93085 1.92765 1.91556 1.89820 1.89820 1.87750 1.87750 + 0.11778 0.11778 0.10585 0.10585 0.07766 0.07632 0.07387 0.07351 + 0.07351 0.06285 0.06285 0.02746 0.02610 0.02610 0.02571 0.02383 + 0.02257 0.02257 0.01981 0.01797 0.01797 0.01557 0.01286 0.01286 + 0.01240 0.01237 0.01210 0.01158 0.01158 0.01031 0.00938 0.00938 + 0.00928 0.00911 0.00911 0.00889 0.00887 0.00887 0.00880 0.00880 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00800 0.00800 0.00758 + 0.00714 0.00714 0.00709 0.00700 0.00700 0.00690 0.00690 0.00668 + 0.00668 0.00625 0.00625 0.00564 0.00561 0.00561 0.00552 0.00540 + 0.00540 0.00457 0.00446 0.00446 0.00429 0.00403 0.00403 0.00344 + 0.00344 0.00327 0.00314 0.00314 0.00314 0.00298 0.00275 0.00275 + 0.00259 0.00259 0.00247 0.00244 0.00241 0.00241 0.00224 0.00223 + 0.00223 0.00222 0.00222 0.00182 0.00172 0.00172 0.00170 0.00166 + 0.00166 0.00150 0.00150 0.00145 0.00143 0.00143 0.00139 0.00139 + 0.00139 0.00138 0.00118 0.00116 0.00113 0.00110 0.00110 0.00104 + 0.00104 0.00094 0.00094 0.00090 0.00090 0.00090 0.00087 0.00087 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00071 0.00070 0.00069 + 0.00069 0.00069 0.00066 0.00065 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00050 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00048 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00036 0.00036 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2523.63/ 406.39 seconds. +--executable xdens finished with status 0 in 406.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 149.45/ 126.49 seconds. +--executable xanti finished with status 0 in 126.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2371.62/ 78.05 seconds. +--executable xbcktrn finished with status 0 in 78.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000004 + C #2 y -2.7059552570 + C #2 z -0.0000000000 + C #3 x -2.3185984978 + C #3 z -1.3386434672 + C #4 z 1.3386434669 + O #5 y 3.3194664282 + O #5 z -0.0000000000 + O #6 x 2.8098660754 + O #6 z 1.6222769350 + O #7 z -1.6222769351 + + + FE#1 0.0000000000 0.0000000000 0.0000000004 + C #2 1 0.0000000000 -1.3529776285 -0.0000000000 + C #2 2 0.0000000000 1.3529776285 -0.0000000000 + C #3 1 -1.1592992489 0.0000000000 -0.6693217336 + C #3 2 1.1592992489 0.0000000000 -0.6693217336 + C #4 0.0000000000 0.0000000000 1.3386434669 + O #5 1 0.0000000000 1.6597332141 -0.0000000000 + O #5 2 0.0000000000 -1.6597332141 -0.0000000000 + O #6 1 1.4049330377 0.0000000000 0.8111384675 + O #6 2 -1.4049330377 0.0000000000 0.8111384675 + O #7 0.0000000000 0.0000000000 -1.6222769351 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000252 + C #2 y -16.3432792025 + C #2 z 0.0000000034 + C #3 x -17.0270524210 + C #3 z -9.8305732815 + C #4 z 9.8305733036 + O #5 y -118.4609791398 + O #5 z 0.0000000002 + O #6 x -100.3528560152 + O #6 z -57.9387484351 + O #7 z 57.9387484346 + + + FE#1 0.0000000000 0.0000000000 -0.0000000252 + C #2 1 0.0000000000 -8.1716396013 0.0000000017 + C #2 2 0.0000000000 8.1716396013 0.0000000017 + C #3 1 -8.5135262105 0.0000000000 -4.9152866407 + C #3 2 8.5135262105 0.0000000000 -4.9152866407 + C #4 0.0000000000 0.0000000000 9.8305733036 + O #5 1 0.0000000000 -59.2304895699 0.0000000001 + O #5 2 0.0000000000 59.2304895699 0.0000000001 + O #6 1 -50.1764280076 0.0000000000 -28.9693742175 + O #6 2 50.1764280076 0.0000000000 -28.9693742175 + O #7 0.0000000000 0.0000000000 57.9387484346 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000002 + C #2 y -0.9631196596 + C #2 z -0.0000000001 + C #3 x -0.7934868923 + C #3 z -0.4581198709 + C #4 z 0.4581198709 + O #5 y 1.4775554171 + O #5 z -0.0000000000 + O #6 x 1.2293152095 + O #6 z 0.7097454671 + O #7 z -0.7097454672 + + + FE#1 0.0000000000 0.0000000000 0.0000000002 + C #2 1 0.0000000000 -0.4815598298 -0.0000000000 + C #2 2 0.0000000000 0.4815598298 -0.0000000000 + C #3 1 -0.3967434462 0.0000000000 -0.2290599355 + C #3 2 0.3967434462 0.0000000000 -0.2290599355 + C #4 0.0000000000 0.0000000000 0.4581198709 + O #5 1 0.0000000000 0.7387777086 -0.0000000000 + O #5 2 0.0000000000 -0.7387777086 -0.0000000000 + O #6 1 0.6146576047 0.0000000000 0.3548727336 + O #6 2 -0.6146576047 0.0000000000 0.3548727336 + O #7 0.0000000000 0.0000000000 -0.7097454672 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.21 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000246 + C #2 y 1.7897474188 + C #2 z -0.0000000033 + C #3 x 4.3710575286 + C #3 z 2.5236312239 + C #4 z -2.5236312456 + O #5 y 67.9738992623 + O #5 z -0.0000000001 + O #6 x 57.1537512207 + O #6 z 32.9977336532 + O #7 z -32.9977336527 + + + FE#1 0.0000000000 0.0000000000 0.0000000246 + C #2 1 0.0000000000 0.8948737094 -0.0000000017 + C #2 2 0.0000000000 -0.8948737094 -0.0000000017 + C #3 1 2.1855287643 0.0000000000 1.2618156119 + C #3 2 -2.1855287643 0.0000000000 1.2618156119 + C #4 0.0000000000 0.0000000000 -2.5236312456 + O #5 1 0.0000000000 33.9869496312 -0.0000000001 + O #5 2 0.0000000000 -33.9869496312 -0.0000000001 + O #6 1 28.5768756103 0.0000000000 16.4988668266 + O #6 2 -28.5768756103 0.0000000000 16.4988668266 + O #7 0.0000000000 0.0000000000 -32.9977336527 + + + Evaluation of 2e integral derivatives required 8648.98 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y -0.0051615448 + C #2 z 0.0000000000 + C #3 x -0.0032358007 + C #3 z -0.0018681904 + C #4 z 0.0018681904 + O #5 y -0.0068671056 + O #5 z -0.0000000000 + O #6 x -0.0056445161 + O #6 z -0.0032588629 + O #7 z 0.0032588629 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.0025807724 0.0000000000 + C #2 2 0.0000000000 0.0025807724 0.0000000000 + C #3 1 -0.0016179003 0.0000000000 -0.0009340952 + C #3 2 0.0016179003 0.0000000000 -0.0009340952 + C #4 0.0000000000 0.0000000000 0.0018681904 + O #5 1 0.0000000000 -0.0034335528 -0.0000000000 + O #5 2 0.0000000000 0.0034335528 -0.0000000000 + O #6 1 -0.0028222581 0.0000000000 -0.0016294315 + O #6 2 0.0028222581 0.0000000000 -0.0016294315 + O #7 0.0000000000 0.0000000000 0.0032588629 + + + Molecular gradient norm 0.120E-01 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8653.16/ 594.23 seconds. +--executable xvdint finished with status 0 in 594.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000878 + 0.000000000000000 -0.002580772410370 0.000000000000337 + 0.000000000000000 0.002580772410370 0.000000000000337 + -0.001617900344246 0.000000000000000 -0.000934095199152 + 0.001617900344246 0.000000000000000 -0.000934095199152 + 0.000000000000000 0.000000000000000 0.001868190397400 + 0.000000000000000 -0.003433552814838 -0.000000000000029 + 0.000000000000000 0.003433552814838 -0.000000000000029 + -0.002822258063243 0.000000000000000 -0.001629431452960 + 0.002822258063243 0.000000000000000 -0.001629431452960 + 0.000000000000000 0.000000000000000 0.003258862905008 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.455008393610041 0.002580772410370 + [rFeCE] 3.458167120862665 0.001868190398123 + [a90 ] 1.570796326794897 0.000000000000181 + [rFeCE] 3.458167120862665 0.001868190398123 + [a120 ] 2.094395102393195 -0.000000000000739 + [dn90 ] -1.570796326794897 0.000000000000730 + [rFeCE] 3.458167120862665 0.001868190398123 + [a120 ] 2.094395102393195 -0.000000000000739 + [d90 ] 1.570796326794897 -0.000000000000000 + [rFeCA] 3.455008393610041 0.002580772410370 + [a90 ] 1.570796326794897 0.000000000000181 + [dn90 ] -1.570796326794897 0.000000000000730 + [rFeOA] 5.622603538947677 0.003433552814838 + [a90 ] 1.570796326794897 0.000000000000181 + [d90 ] 1.570796326794897 -0.000000000000000 + [rFeOA] 5.622603538947677 0.003433552814838 + [a90 ] 1.570796326794897 0.000000000000181 + [dn90 ] -1.570796326794897 0.000000000000730 + [rFeOE] 5.630987378518705 0.003258862905192 + [a90 ] 1.570796326794897 0.000000000000181 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.630987378518705 0.003258862905192 + [a90 ] 1.570796326794897 0.000000000000181 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.630987378518705 0.003258862905192 + [a90 ] 1.570796326794897 0.000000000000181 + [d0 ] -0.000000000000000 -0.000000000000000 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.092164 0.201250 -0.532553 -0.657318 + rFeCE 0.201250 1.407963 -0.629751 -0.850146 + rFeOA -0.532553 -0.629751 1.100446 0.174809 + rFeOE -0.657318 -0.850146 0.174809 1.341142 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.500385 0.512390 0.563613 0.411597 + rFeCE 0.491808 -0.488132 -0.420556 0.585649 + rFeOA 0.477273 0.509005 -0.592754 -0.402204 + rFeOE 0.529104 -0.489997 0.392577 -0.570820 + The eigenvalues of the Hessian matrix: + 0.08697 1.00000 1.04424 2.81051 + Gradients along Hessian eigenvectors: + 0.00872 -0.00000 0.00003 -0.00178 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.06445. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0025807724 -0.0186863824 1.8283116964 1.8096253140 + rFeCE 0.0018681904 -0.0149522607 1.8299832229 1.8150309621 + rFeOA 0.0034335528 -0.0179976398 2.9753536441 2.9573560043 + rFeOE 0.0032588629 -0.0163265672 2.9797901809 2.9634636137 +-------------------------------------------------------------------------- + Minimum force: 0.001868190 / RMS force: 0.002853068 + Updating structure... + Rotational constants (in cm-1): + 0.0268272545 0.0268272545 0.0312176314 + Rotational constants (in MHz): + 804.2609683396 804.2609683396 935.8811750432 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.41969625 -0.00000000 + C 6 -2.97039044 0.00000000 -1.71495572 + C 6 -0.00000000 -0.00000000 3.42991144 + C 6 2.97039044 -0.00000000 -1.71495572 + C 6 -0.00000000 3.41969625 0.00000000 + O 8 0.00000000 -5.58859293 -0.00000000 + O 8 -0.00000000 5.58859293 0.00000000 + O 8 -4.84985886 0.00000000 -2.80006732 + O 8 -0.00000000 -0.00000000 5.60013464 + O 8 4.84985886 -0.00000000 -2.80006732 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.80963 0.00000 + C [ 3] 1.81503 2.56302 0.00000 + C [ 4] 1.81503 2.56302 3.14373 0.00000 + C [ 5] 1.81503 2.56302 3.14373 3.14373 0.00000 + C [ 6] 1.80963 3.61925 2.56302 2.56302 2.56302 + O [ 7] 2.95736 1.14773 3.46991 3.46991 3.46991 + O [ 8] 2.95736 4.76698 3.46991 3.46991 3.46991 + O [ 9] 2.96346 3.47230 1.14843 4.17795 4.17795 + O [10] 2.96346 3.47230 4.17795 1.14843 4.17795 + O [11] 2.96346 3.47230 4.17795 4.17795 1.14843 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76698 0.00000 + O [ 8] 1.14773 5.91471 0.00000 + O [ 9] 3.47230 4.18665 4.18665 0.00000 + O [10] 3.47230 4.18665 4.18665 5.13287 0.00000 + O [11] 3.47230 4.18665 4.18665 5.13287 5.13287 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0268272545 0.0312176314 0.0268272545 + Rotational constants (in MHz): + 804.2609683396 935.8811750432 804.2609683396 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.77/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 16 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 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@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4348.33/ 196.89 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4349.54/ 197.13 seconds. +--executable xvmol finished with status 0 in 197.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.76/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.179914487541282 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.160469395611017 0.1531368826D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.150794107933052 0.9990100653D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 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current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.141210525887800 0.5030743200D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.141210525931911 0.3344476651D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.141210525920997 0.2216329165D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999787 + E(SCF)= -1826.141210525912811 0.4335575898D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + 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A1' A1 (1) + 97 323 0.8177495970 22.2520978099 A1'' A2 (4) + 98 43 0.8405520162 22.8725831796 E' A1 (1) + 99 158 0.8405520162 22.8725831796 E' B1 (2) + 100 324 0.8464894350 23.0341485588 E'' A2 (4) + 101 248 0.8464894350 23.0341485588 E'' B2 (3) + 102 249 0.8699395086 23.6722575020 E'' B2 (3) + 103 325 0.8699395086 23.6722575020 E'' A2 (4) + 104 44 0.8890231003 24.1915484333 E' A1 (1) + 105 159 0.8890231003 24.1915484342 E' B1 (2) + 106 45 0.8921536622 24.2767353537 A1' A1 (1) + 107 160 0.9015398777 24.5321472634 A2' B1 (2) + 108 250 0.9168656828 24.9491836197 A2'' B2 (3) + 109 46 0.9444398388 25.6995145527 E' A1 (1) + 110 161 0.9444398388 25.6995145527 E' B1 (2) + 111 326 0.9780471575 26.6140161874 E'' A2 (4) + 112 251 0.9780471576 26.6140161874 E'' B2 (3) + 113 327 0.9940823321 27.0503554694 E'' A2 (4) + 114 252 0.9940823321 27.0503554694 E'' B2 (3) + 115 253 1.0684352045 29.0735999879 A2'' B2 (3) + 116 47 1.0778069803 29.3286189723 A1' A1 (1) + 117 48 1.0884325403 29.6177551585 E' A1 (1) + 118 162 1.0884325410 29.6177551771 E' B1 (2) + 119 49 1.1167078210 30.3871646635 E' A1 (1) + 120 163 1.1167078215 30.3871646759 E' B1 (2) + 121 328 1.1438123761 31.1247171032 E'' A2 (4) + 122 254 1.1438123761 31.1247171035 E'' B2 (3) + 123 164 1.1701384516 31.8410860373 A2' B1 (2) + 124 50 1.2001496937 32.6577334521 A1' A1 (1) + 125 51 1.2493586796 33.9967780353 E' A1 (1) + 126 165 1.2493586812 33.9967780795 E' B1 (2) + 127 52 1.2901660108 35.1072019701 A1' A1 (1) + 128 255 1.2933701575 35.1943912350 A2'' B2 (3) + 129 53 1.3326746159 36.2639199219 E' A1 (1) + 130 166 1.3326746167 36.2639199420 E' B1 (2) + 131 54 1.3592216535 36.9863015388 A1' A1 (1) + 132 329 1.4460954596 39.3502579844 E'' A2 (4) + 133 256 1.4460954596 39.3502579844 E'' B2 (3) + 134 55 1.4878846387 40.4873993585 E' A1 (1) + 135 167 1.4878846390 40.4873993656 E' B1 (2) + 136 257 1.4882000932 40.4959833126 A2'' B2 (3) + 137 56 1.5029805825 40.8981808732 A1' A1 (1) + 138 57 1.5643798968 42.5689411555 E' A1 (1) + 139 168 1.5643798968 42.5689411562 E' B1 (2) + 140 258 1.6140698429 43.9210733305 A2'' B2 (3) + 141 330 1.7169867844 46.7215856821 E'' A2 (4) + 142 259 1.7169867844 46.7215856822 E'' B2 (3) + 143 58 1.7540144696 47.7291602206 A1' A1 (1) + 144 59 1.7571678444 47.8149679121 E' A1 (1) + 145 169 1.7571678444 47.8149679128 E' B1 (2) + 146 331 1.7736818825 48.2643377334 A1'' A2 (4) + 147 332 1.8326214458 49.8681647891 E'' A2 (4) + 148 260 1.8326214458 49.8681647891 E'' B2 (3) + 149 333 1.8793342954 51.1392860482 E'' A2 (4) + 150 261 1.8793342954 51.1392860482 E'' B2 (3) + 151 60 1.8901714988 51.4341813457 E' A1 (1) + 152 170 1.8901714988 51.4341813467 E' B1 (2) + 153 61 1.9438579886 52.8950650038 A1' A1 (1) + 154 62 1.9549793512 53.1976926637 E' A1 (1) + 155 171 1.9549793512 53.1976926650 E' B1 (2) + 156 63 2.0431028821 55.5956558504 A1' A1 (1) + 157 172 2.1843298774 59.4386377648 A2' B1 (2) + 158 64 2.1886075686 59.5550396619 E' A1 (1) + 159 173 2.1886075688 59.5550396659 E' B1 (2) + 160 262 2.1936380029 59.6919247381 A2'' B2 (3) + 161 334 2.2202364261 60.4157046306 E'' A2 (4) + 162 263 2.2202364262 60.4157046306 E'' B2 (3) + 163 174 2.2940124712 62.4232528791 E' B1 (2) + 164 65 2.2940124712 62.4232528794 E' A1 (1) + 165 335 2.2953681998 62.4601441288 E'' A2 (4) + 166 264 2.2953681998 62.4601441289 E'' B2 (3) + 167 66 2.2971672806 62.5090996060 A1' A1 (1) + 168 265 2.3478845628 63.8891870163 A2'' B2 (3) + 169 175 2.3854779992 64.9121564277 A2' B1 (2) + 170 336 2.3859007631 64.9236604182 E'' A2 (4) + 171 266 2.3859007631 64.9236604184 E'' B2 (3) + 172 67 2.3970499166 65.2270443091 A1' A1 (1) + 173 68 2.4105510088 65.5944277056 E' A1 (1) + 174 176 2.4105510089 65.5944277092 E' B1 (2) + 175 267 2.4372934150 66.3221255749 A2'' B2 (3) + 176 337 2.5016860076 68.0743371002 E'' A2 (4) + 177 268 2.5016860076 68.0743371002 E'' B2 (3) + 178 177 2.5252267082 68.7149121294 E' B1 (2) + 179 69 2.5252267082 68.7149121297 E' A1 (1) + 180 70 2.5265447811 68.7507787171 A1' A1 (1) + 181 71 2.5437717693 69.2195488977 E' A1 (1) + 182 178 2.5437717694 69.2195488987 E' B1 (2) + 183 269 2.5487367870 69.3546538961 A2'' B2 (3) + 184 72 2.5901679091 70.4820520459 E' A1 (1) + 185 179 2.5901679094 70.4820520522 E' B1 (2) + 186 73 2.6258731265 71.4536404056 A1' A1 (1) + 187 270 2.7296835906 74.2784667445 E'' B2 (3) + 188 338 2.7296835906 74.2784667445 E'' A2 (4) + 189 180 2.7474506151 74.7619320595 A2' B1 (2) + 190 271 2.7689257027 75.3462989036 A2'' B2 (3) + 191 74 2.7910540927 75.9484430070 E' A1 (1) + 192 181 2.7910540931 75.9484430174 E' B1 (2) + 193 75 2.8076784069 76.4008135952 A1' A1 (1) + 194 339 2.8553857038 77.6989951411 A1'' A2 (4) + 195 182 2.8555894329 77.7045388918 A2' B1 (2) + 196 76 2.9030611556 78.9963101398 E' A1 (1) + 197 183 2.9030611557 78.9963101425 E' B1 (2) + 198 272 2.9200089592 79.4574833208 A2'' B2 (3) + 199 340 2.9221935629 79.5169294086 E'' A2 (4) + 200 273 2.9221935629 79.5169294086 E'' B2 (3) + 201 77 2.9269696013 79.6468920219 A1' A1 (1) + 202 184 2.9385938533 79.9632039982 A2' B1 (2) + 203 185 2.9830273542 81.1723010275 E' B1 (2) + 204 78 2.9830273542 81.1723010281 E' A1 (1) + 205 274 2.9832066539 81.1771800210 A2'' B2 (3) + 206 79 3.0790374060 83.7848673583 E' A1 (1) + 207 186 3.0790374061 83.7848673607 E' B1 (2) + 208 341 3.0999159686 84.3530019291 A1'' A2 (4) + 209 342 3.1198170834 84.8945387945 E'' A2 (4) + 210 275 3.1198170834 84.8945387945 E'' B2 (3) + 211 343 3.1701868310 86.2651693087 E'' A2 (4) + 212 276 3.1701868310 86.2651693087 E'' B2 (3) + 213 187 3.1746735562 86.3872593063 E' B1 (2) + 214 80 3.1746735562 86.3872593063 E' A1 (1) + 215 277 3.1875068913 86.7364721099 A2'' B2 (3) + 216 81 3.2224458284 87.6872089224 A1' A1 (1) + 217 344 3.2555436549 88.5878465687 A1'' A2 (4) + 218 278 3.3196184718 90.3314109771 E'' B2 (3) + 219 345 3.3196184718 90.3314109771 E'' A2 (4) + 220 82 3.3412376178 90.9196978484 A1' A1 (1) + 221 83 3.3473518253 91.0860738924 E' A1 (1) + 222 188 3.3473518253 91.0860738926 E' B1 (2) + 223 346 3.3638022140 91.5337117258 E'' A2 (4) + 224 279 3.3638022140 91.5337117259 E'' B2 (3) + 225 84 3.3755680390 91.8538761018 E' A1 (1) + 226 189 3.3755680391 91.8538761034 E' B1 (2) + 227 85 3.3830595911 92.0577315979 E' A1 (1) + 228 190 3.3830595915 92.0577316105 E' B1 (2) + 229 347 3.3944859351 92.3686582248 E'' A2 (4) + 230 280 3.3944859351 92.3686582248 E'' B2 (3) + 231 86 3.4614025493 94.1895518705 A1' A1 (1) + 232 191 3.4617218256 94.1982398192 A2' B1 (2) + 233 281 3.4841227357 94.8077995743 A2'' B2 (3) + 234 87 3.5293024181 96.0372012333 A1' A1 (1) + 235 282 3.5328731551 96.1343659258 E'' B2 (3) + 236 348 3.5328731551 96.1343659258 E'' A2 (4) + 237 88 3.6079999925 98.1786711041 E' A1 (1) + 238 192 3.6079999925 98.1786711043 E' B1 (2) + 239 89 3.7799382938 102.8573501398 E' A1 (1) + 240 193 3.7799382950 102.8573501739 E' B1 (2) + 241 283 3.7897176449 103.1234598140 A2'' B2 (3) + 242 90 3.8327137110 104.2934422515 A1' A1 (1) + 243 91 3.8689384062 105.2791663218 E' A1 (1) + 244 194 3.8689384066 105.2791663333 E' B1 (2) + 245 349 3.8722440707 105.3691180258 E'' A2 (4) + 246 284 3.8722440707 105.3691180258 E'' B2 (3) + 247 285 3.9157408852 106.5527265234 A2'' B2 (3) + 248 92 3.9931831181 108.6600368123 E' A1 (1) + 249 195 3.9931831181 108.6600368124 E' B1 (2) + 250 196 4.0509062294 110.2307625249 A2' B1 (2) + 251 93 4.0751622851 110.8908033574 E' A1 (1) + 252 197 4.0751622851 110.8908033577 E' B1 (2) + 253 286 4.0934307937 111.3879147481 E'' B2 (3) + 254 350 4.0934307937 111.3879147481 E'' A2 (4) + 255 287 4.1056632989 111.7207781383 A2'' B2 (3) + 256 94 4.1250644704 112.2487108548 A1' A1 (1) + 257 95 4.2858483422 116.6238624331 A1' A1 (1) + 258 288 4.6369626488 126.1781684484 E'' B2 (3) + 259 351 4.6369626488 126.1781684484 E'' A2 (4) + 260 198 4.6427829494 126.3365468782 E' B1 (2) + 261 96 4.6427829494 126.3365468783 E' A1 (1) + 262 289 4.6746436713 127.2035211973 A2'' B2 (3) + 263 97 4.6751651072 127.2177101915 E' A1 (1) + 264 199 4.6751651073 127.2177101922 E' B1 (2) + 265 290 4.6866897999 127.5313130222 E'' B2 (3) + 266 352 4.6866897999 127.5313130224 E'' A2 (4) + 267 200 4.7037929737 127.9967140407 A2' B1 (2) + 268 98 4.7769367375 129.9870570427 A1' A1 (1) + 269 291 4.9436347119 134.5231395358 A2'' B2 (3) + 270 99 4.9512647969 134.7307647028 A1' A1 (1) + 271 100 4.9831157437 135.5974730290 E' A1 (1) + 272 201 4.9831157442 135.5974730415 E' B1 (2) + 273 101 5.1130935278 139.1343483453 E' A1 (1) + 274 202 5.1130935280 139.1343483502 E' B1 (2) + 275 102 5.1147127007 139.1784082800 A1' A1 (1) + 276 103 5.3575218780 145.7855818971 A1' A1 (1) + 277 292 5.3950301716 146.8062344550 A2'' B2 (3) + 278 353 5.5056484508 149.8163108603 A1'' A2 (4) + 279 203 5.5057779964 149.8198359750 A2' B1 (2) + 280 104 5.5069021056 149.8504245406 A1' A1 (1) + 281 293 5.5074743961 149.8659973578 A2'' B2 (3) + 282 204 5.5242949344 150.3237074750 A2' B1 (2) + 283 354 5.5247774465 150.3368372952 E'' A2 (4) + 284 294 5.5247774465 150.3368372952 E'' B2 (3) + 285 105 5.5250289060 150.3436798582 E' A1 (1) + 286 205 5.5250289060 150.3436798583 E' B1 (2) + 287 295 5.5262028852 150.3756254548 A2'' B2 (3) + 288 355 5.6846878467 154.6882205049 E'' A2 (4) + 289 296 5.6846878467 154.6882205052 E'' B2 (3) + 290 106 5.8549049112 159.3200623091 E' A1 (1) + 291 206 5.8549049112 159.3200623092 E' B1 (2) + 292 356 5.9000236974 160.5478068988 A1'' A2 (4) + 293 297 5.9009599823 160.5732845073 E'' B2 (3) + 294 357 5.9009599823 160.5732845073 E'' A2 (4) + 295 207 5.9247427104 161.2204454404 E' B1 (2) + 296 107 5.9247427105 161.2204454404 E' A1 (1) + 297 108 5.9251762186 161.2322417957 A1' A1 (1) + 298 358 5.9730559425 162.5351153223 E'' A2 (4) + 299 298 5.9730559426 162.5351153224 E'' B2 (3) + 300 109 6.1780381419 168.1129645396 E' A1 (1) + 301 208 6.1780381419 168.1129645399 E' B1 (2) + 302 110 6.4171195289 174.6186998236 A1' A1 (1) + 303 299 6.7319727579 183.1862917544 E'' B2 (3) + 304 359 6.7319727579 183.1862917544 E'' A2 (4) + 305 111 6.7389796521 183.3769590378 E' A1 (1) + 306 209 6.7389796521 183.3769590378 E' B1 (2) + 307 300 6.7424249247 183.4707096724 E'' B2 (3) + 308 360 6.7424249247 183.4707096724 E'' A2 (4) + 309 361 6.7524403291 183.7432426818 A1'' A2 (4) + 310 301 6.7616461511 183.9937458337 E'' B2 (3) + 311 362 6.7616461511 183.9937458337 E'' A2 (4) + 312 112 6.7691744493 184.1986012424 E' A1 (1) + 313 210 6.7691744493 184.1986012424 E' B1 (2) + 314 113 6.7811649726 184.5248799692 A1' A1 (1) + 315 302 6.8072980936 185.2359983432 A2'' B2 (3) + 316 211 6.8347274781 185.9823898422 A2' B1 (2) + 317 114 6.8401811615 186.1307921124 E' A1 (1) + 318 212 6.8401811616 186.1307921126 E' B1 (2) + 319 213 6.8624239421 186.7360489429 E' B1 (2) + 320 115 6.8624239421 186.7360489429 E' A1 (1) + 321 116 6.9597907165 189.3855335701 A1' A1 (1) + 322 363 6.9687753787 189.6300186580 E'' A2 (4) + 323 303 6.9687753787 189.6300186581 E'' B2 (3) + 324 304 6.9703298464 189.6723178752 A2'' B2 (3) + 325 117 7.0196704068 191.0149427824 E' A1 (1) + 326 214 7.0196704069 191.0149427847 E' B1 (2) + 327 118 7.0865338394 192.8343892804 A1' A1 (1) + 328 305 7.2680376878 197.7733600881 E'' B2 (3) + 329 364 7.2680376878 197.7733600881 E'' A2 (4) + 330 119 7.2721818103 197.8861273950 E' A1 (1) + 331 215 7.2721818103 197.8861273953 E' B1 (2) + 332 306 7.2871505881 198.2934485458 A2'' B2 (3) + 333 307 7.2891432876 198.3476726560 E'' B2 (3) + 334 365 7.2891432876 198.3476726560 E'' A2 (4) + 335 120 7.2976634570 198.5795182519 E' A1 (1) + 336 216 7.2976634570 198.5795182521 E' B1 (2) + 337 217 7.2992746011 198.6233597126 A2' B1 (2) + 338 121 7.4610972264 203.0267772134 A1' A1 (1) + 339 308 7.5022799655 204.1474165156 A2'' B2 (3) + 340 122 7.5113485592 204.3941854942 E' A1 (1) + 341 218 7.5113485592 204.3941854943 E' B1 (2) + 342 123 7.5365091359 205.0788395947 A1' A1 (1) + 343 124 8.0464939193 218.9562310648 A1' A1 (1) + 344 125 8.2019834232 223.1873155682 E' A1 (1) + 345 219 8.2019834232 223.1873155703 E' B1 (2) + 346 126 8.2246289125 223.8035306611 A1' A1 (1) + 347 309 8.3547293502 227.3437435506 A2'' B2 (3) + 348 366 8.9660437400 243.9784537897 A1'' A2 (4) + 349 127 9.0701153870 246.8103872775 E' A1 (1) + 350 220 9.0701153870 246.8103872776 E' B1 (2) + 351 310 9.0986511020 247.5868835594 A2'' B2 (3) + 352 311 9.1442734670 248.8283312255 E'' B2 (3) + 353 367 9.1442734670 248.8283312255 E'' A2 (4) + 354 128 9.2299852455 251.1606672930 E' A1 (1) + 355 221 9.2299852456 251.1606672949 E' B1 (2) + 356 129 9.4631707957 257.5059687007 A1' A1 (1) + 357 368 9.6377260108 262.2558575850 E'' A2 (4) + 358 312 9.6377260108 262.2558575850 E'' B2 (3) + 359 222 9.8564252452 268.2069663006 A2' B1 (2) + 360 130 9.9820757648 271.6260907628 E' A1 (1) + 361 223 9.9820757648 271.6260907644 E' B1 (2) + 362 131 10.1917113753 277.3305657356 A1' A1 (1) + 363 313 10.3013208100 280.3131900870 A2'' B2 (3) + 364 132 14.6294223154 398.0868195437 A1' A1 (1) + 365 133 14.8364031331 403.7190539326 A1' A1 (1) + 366 134 14.8986556130 405.4130300288 E' A1 (1) + 367 224 14.8986556132 405.4130300358 E' B1 (2) + 368 314 15.0106230782 408.4598196536 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 136.97/ 65.46 seconds. +--executable xvscf finished with status 0 in 65.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50221744 AO integrals were read. + 44182360 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99189289 AO integrals were read. + 93483855 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191085669 AO integrals were read. + 182877782 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145984172 AO integrals were read. + 147359987 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5265486 1 176 2.7910541 2 + 2 -1.5067401 1 177 2.8555894 2 + 3 -1.5065293 1 178 2.9030612 2 + 4 -0.8665818 1 179 2.9385939 2 + 5 -0.8079561 1 180 2.9830274 2 + 6 -0.8067428 1 181 3.0790374 2 + 7 -0.7322112 1 182 3.1746736 2 + 8 -0.6693523 1 183 3.3473518 2 + 9 -0.6494889 1 184 3.3755680 2 + 10 -0.6254225 1 185 3.3830596 2 + 11 -0.6086295 1 186 3.4617218 2 + 12 -0.3501813 1 187 3.6080000 2 + 13 -1.5065293 2 188 3.7799383 2 + 14 -0.8079561 2 189 3.8689384 2 + 15 -0.6693523 2 190 3.9931831 2 + 16 -0.6494889 2 191 4.0509062 2 + 17 -0.6381315 2 192 4.0751623 2 + 18 -0.6254225 2 193 4.6427829 2 + 19 -0.3501813 2 194 4.6751651 2 + 20 -1.5263824 3 195 4.7037930 2 + 21 -0.8260292 3 196 4.9831157 2 + 22 -0.6737773 3 197 5.1130935 2 + 23 -0.6703141 3 198 5.5057780 2 + 24 -0.6309846 3 199 5.5242949 2 + 25 -0.6035062 3 200 5.5250289 2 + 26 -0.4818172 3 201 5.8549049 2 + 27 -0.6737773 4 202 5.9247427 2 + 28 -0.6309846 4 203 6.1780381 2 + 29 -0.4818172 4 204 6.7389797 2 + 30 0.0697987 1 205 6.7691744 2 + 31 0.1024843 1 206 6.8347275 2 + 32 0.1322291 1 207 6.8401812 2 + 33 0.1485134 1 208 6.8624239 2 + 34 0.2531184 1 209 7.0196704 2 + 35 0.3278002 1 210 7.2721818 2 + 36 0.3298383 1 211 7.2976635 2 + 37 0.3474774 1 212 7.2992746 2 + 38 0.4158778 1 213 7.5113486 2 + 39 0.4610508 1 214 8.2019834 2 + 40 0.4863497 1 215 9.0701154 2 + 41 0.5562686 1 216 9.2299852 2 + 42 0.5888357 1 217 9.8564252 2 + 43 0.6443648 1 218 9.9820758 2 + 44 0.6679457 1 219 14.8986556 2 + 45 0.6935834 1 220 0.0944960 3 + 46 0.7114069 1 221 0.0992842 3 + 47 0.7620459 1 222 0.1461755 3 + 48 0.7621270 1 223 0.2121877 3 + 49 0.8405520 1 224 0.3916799 3 + 50 0.8890231 1 225 0.4084583 3 + 51 0.8921537 1 226 0.4440618 3 + 52 0.9444398 1 227 0.5117088 3 + 53 1.0778070 1 228 0.6044399 3 + 54 1.0884325 1 229 0.6481071 3 + 55 1.1167078 1 230 0.7240024 3 + 56 1.2001497 1 231 0.7534623 3 + 57 1.2493587 1 232 0.8464894 3 + 58 1.2901660 1 233 0.8699395 3 + 59 1.3326746 1 234 0.9168657 3 + 60 1.3592217 1 235 0.9780472 3 + 61 1.4878846 1 236 0.9940823 3 + 62 1.5029806 1 237 1.0684352 3 + 63 1.5643799 1 238 1.1438124 3 + 64 1.7540145 1 239 1.2933702 3 + 65 1.7571678 1 240 1.4460955 3 + 66 1.8901715 1 241 1.4882001 3 + 67 1.9438580 1 242 1.6140698 3 + 68 1.9549794 1 243 1.7169868 3 + 69 2.0431029 1 244 1.8326214 3 + 70 2.1886076 1 245 1.8793343 3 + 71 2.2940125 1 246 2.1936380 3 + 72 2.2971673 1 247 2.2202364 3 + 73 2.3970499 1 248 2.2953682 3 + 74 2.4105510 1 249 2.3478846 3 + 75 2.5252267 1 250 2.3859008 3 + 76 2.5265448 1 251 2.4372934 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6.8072980936045031 6.9687753786921052 6.9703298464129810 7.2680376877886133 7.2871505880819667 7.2891432875832658 7.5022799655088530 8.3547293501655826 9.0986511020001029 9.1442734670195875 9.6377260108353866 10.301320809987859 15.010623078192275 9.4496030234475198E-002 0.21218766613225029 0.40845826040652877 0.44406181050107163 0.60443989991858149 0.81774959702533812 0.84648943496269591 0.86993950855110269 0.97804715754972515 0.99408233207908436 1.1438123760813299 1.4460954596090489 1.7169867843645230 1.7736818824667764 1.8326214458148562 1.8793342953729317 2.2202364261491248 2.2953681997971214 2.3859007630696789 2.5016860076344334 2.7296835906004655 2.8553857038055370 2.9221935628824092 3.0999159685904032 3.1198170834100591 3.1701868310250800 3.2555436548910546 3.3196184717712449 3.3638022139603843 3.3944859350573053 3.5328731550562602 3.8722440706843679 4.0934307936775278 4.6369626488162874 4.6866897999158583 5.5056484507988745 5.5247774464571524 5.6846878466638300 5.9000236973906013 5.9009599823336760 5.9730559425487240 6.7319727579309951 6.7424249247252828 6.7524403291383033 6.7616461511361639 6.9687753786893172 7.2680376877899144 7.2891432875848272 8.9660437399778719 9.1442734670198842 9.6377260108353511 + @CHECKOUT-I, Total execution time (CPU/WALL): 1624.45/ 304.64 seconds. +--executable xvtran finished with status 0 in 304.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330706280 + PPPH 119670597 + PPHH 10839305 + PHPH 5639452 + PHHH 1023695 + HHHH 24655 + + TOTAL 467903984 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.141210525913 a.u. + E2(AA) = -0.384285537793 a.u. + E2(AB) = -1.797433489041 a.u. + E2(TOT) = -2.566004564627 a.u. + Total MP2 energy = -1828.707215090540 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 144 144]-0.07476 [ 12 12 33 33]-0.07476 [ 29 29 299 299]-0.07097 +[ 26 26 220 220]-0.07097 [ 29 26 299 220]-0.06087 [ 26 29 220 299]-0.06087 +[ 26 19 220 144]-0.05839 [ 19 26 144 220]-0.05839 [ 29 12 299 33]-0.05839 +[ 12 29 33 299]-0.05839 [ 29 19 299 144]-0.05361 [ 19 29 144 299]-0.05361 +[ 12 26 33 220]-0.05361 [ 26 12 220 33]-0.05361 [ 12 19 33 144]-0.05128 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7852615842. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 80.63/ 66.40 seconds. +--executable xintprc finished with status 0 in 66.91 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.566004564627 a.u. + The total correlation energy is -2.047191503533 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12596373E+00. + Largest element of DIIS residual : -0.12596373E+00. + The total correlation energy is -2.514689896873 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13336052E+00. + Largest element of DIIS residual : -0.35570459E-01. + The total correlation energy is -2.306658423009 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.50739420E-01. + Largest element of DIIS residual : -0.20099269E-01. + The total correlation energy is -2.309506770525 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15093932E-01. + Largest element of DIIS residual : -0.91033429E-02. + The total correlation energy is -2.334104214223 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43214600E-02. + Largest element of DIIS residual : -0.42500084E-02. + The total correlation energy is -2.335203281716 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35051475E-02. + Largest element of DIIS residual : -0.23739571E-02. + The total correlation energy is -2.334256989230 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16221367E-02. + Largest element of DIIS residual : -0.77081801E-03. + The total correlation energy is -2.335323889351 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56597705E-03. + Largest element of DIIS residual : -0.37336890E-03. + The total correlation energy is -2.335099878711 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14980786E-03. + Largest element of DIIS residual : 0.13400146E-03. + The total correlation energy is -2.334985400907 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.18987927E-03. + Largest element of DIIS residual : -0.74648863E-04. + The total correlation energy is -2.335045415106 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.72496071E-04. + Largest element of DIIS residual : 0.51531059E-04. + The total correlation energy is -2.335022569454 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35273404E-04. + Largest element of DIIS residual : 0.24899901E-04. + The total correlation energy is -2.335037438020 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.16130949E-04. + Largest element of DIIS residual : -0.14918238E-04. + The total correlation energy is -2.335041001648 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13762922E-04. + Largest element of DIIS residual : 0.55088879E-05. + The total correlation energy is -2.335037528768 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.61821537E-05. + Largest element of DIIS residual : -0.22318992E-05. + The total correlation energy is -2.335038948949 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.30779944E-05. + Largest element of DIIS residual : -0.15426794E-05. + The total correlation energy is -2.335039876718 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15722163E-05. + Largest element of DIIS residual : -0.51595036E-06. + The total correlation energy is -2.335039250669 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64689651E-06. + Largest element of DIIS residual : -0.45434391E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.335039545561 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 299 ]-0.11993 [ 26 220 ]-0.11993 [ 11 34 ]-0.11068 +[ 11 35 ]-0.08160 [ 22 220 ]-0.06491 [ 27 299 ]-0.06491 +[ 11 38 ] 0.05782 [ 11 37 ] 0.04858 [ 17 143 ] 0.04610 +[ 11 51 ]-0.04138 [ 15 142 ] 0.03852 [ 8 32 ] 0.03852 +[ 16 144 ]-0.03566 [ 9 33 ]-0.03566 [ 24 223 ] 0.03354 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.2977238735. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 299 299]-0.05816 [ 26 26 220 220]-0.05816 [ 19 19 144 144]-0.05244 +[ 12 12 33 33]-0.05244 [ 29 26 299 220]-0.03977 [ 26 29 220 299]-0.03977 +[ 26 19 220 144]-0.03385 [ 19 26 144 220]-0.03385 [ 29 12 299 33]-0.03385 +[ 12 29 33 299]-0.03385 [ 26 11 220 34] 0.03210 [ 11 26 34 220] 0.03210 +[ 29 11 299 34] 0.03210 [ 11 29 34 299] 0.03210 [ 29 19 299 144]-0.02855 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7468760594. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.566004564627 -1828.707215090540 DIIS + 1 -2.047191503533 -1828.188402029445 DIIS + 2 -2.514689896873 -1828.655900422786 DIIS + 3 -2.306658423009 -1828.447868948922 DIIS + 4 -2.309506770525 -1828.450717296437 DIIS + 5 -2.334104214223 -1828.475314740136 DIIS + 6 -2.335203281716 -1828.476413807629 DIIS + 7 -2.334256989230 -1828.475467515143 DIIS + 8 -2.335323889351 -1828.476534415264 DIIS + 9 -2.335099878711 -1828.476310404624 DIIS + 10 -2.334985400907 -1828.476195926820 DIIS + 11 -2.335045415106 -1828.476255941019 DIIS + 12 -2.335022569454 -1828.476233095367 DIIS + 13 -2.335037438020 -1828.476247963933 DIIS + 14 -2.335041001648 -1828.476251527561 DIIS + 15 -2.335037528768 -1828.476248054681 DIIS + 16 -2.335038948949 -1828.476249474861 DIIS + 17 -2.335039876718 -1828.476250402631 DIIS + 18 -2.335039545561 -1828.476250071474 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476250071474 + E(CCSD + T(CCSD)) = -1828.670648497134 + E(CCSD(T)) = -1828.635299631113 + @CHECKOUT-I, Total execution time (CPU/WALL): 485614.95/ 17613.65 seconds. +--executable xvcc finished with status 0 in 17613.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.71414858E-01. + Largest element of DIIS residual : 0.71414858E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.69859088E-01. + Largest element of DIIS residual : 0.80508130E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10381979E-01. + Largest element of DIIS residual : 0.28127081E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20113468E-02. + Largest element of DIIS residual : -0.15720588E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13487245E-02. + Largest element of DIIS residual : -0.64213468E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.58738776E-03. + Largest element of DIIS residual : -0.49470728E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30166152E-03. + Largest element of DIIS residual : 0.23980157E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18373019E-03. + Largest element of DIIS residual : -0.11844765E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96612864E-04. + Largest element of DIIS residual : 0.75541327E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.46577540E-04. + Largest element of DIIS residual : -0.22850472E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23609270E-04. + Largest element of DIIS residual : -0.10031175E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91169051E-05. + Largest element of DIIS residual : 0.37108369E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28242051E-05. + Largest element of DIIS residual : -0.29926406E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17178509E-05. + Largest element of DIIS residual : 0.12621818E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.14240524E-05. + Largest element of DIIS residual : -0.13832564E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.73154531E-06. + Largest element of DIIS residual : -0.55916503E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 10551.54/ 582.52 seconds. +--executable xlambda finished with status 0 in 582.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.141210525912811 0.0000000000D+00 + + + calling reload -9026400782153 -9026400782521 -9026400628009 -9026400492585 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999787 + E(SCF)= -1826.141210525912811 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3566389816 -7111.8757074636 A1' A1 (1) + 2 2 -31.9410994474 -869.1615032815 A1' A1 (1) + 3 225 -27.4258200232 -746.2945037116 A2'' B2 (3) + 4 135 -27.4152627568 -746.0072258883 E' B1 (2) + 5 3 -27.4152627568 -746.0072258883 E' A1 (1) + 6 226 -20.6804758126 -562.7443562308 E B2 (3) + 7 4 -20.6804755549 -562.7443492179 E A1 (1) + 8 5 -20.6582956314 -562.1408028174 A1 (1) + 9 136 -20.6582956080 -562.1408021802 B1 (2) + 10 6 -20.6582956080 -562.1408021802 A1 (1) + 11 227 -11.4029021157 -310.2887413426 E B2 (3) + 12 7 -11.4029015800 -310.2887267668 E A1 (1) + 13 8 -11.3881651837 -309.8877290358 A1 (1) + 14 9 -11.3881628582 -309.8876657574 A1 (1) + 15 137 -11.3881628582 -309.8876657574 B1 (2) + 16 10 -4.1349284186 -112.5171225292 A1' A1 (1) + 17 228 -2.7235744405 -74.1122283186 A2'' B2 (3) + 18 11 -2.7117003437 -73.7891177192 E' A1 (1) + 19 138 -2.7117003437 -73.7891177192 E' B1 (2) + 20 12 -1.5265486418 -41.5395003707 A1' A1 (1) + 21 229 -1.5263824458 -41.5349779477 A2'' B2 (3) + 22 13 -1.5067400993 -41.0004825271 A1' A1 (1) + 23 139 -1.5065293370 -40.9947473925 E' B1 (2) + 24 14 -1.5065293370 -40.9947473925 E' A1 (1) + 25 15 -0.8665818409 -23.5808907208 A1' A1 (1) + 26 230 -0.8260291762 -22.4773966129 A2'' B2 (3) + 27 16 -0.8079561281 -21.9856039724 E' A1 (1) + 28 140 -0.8079561281 -21.9856039724 E' B1 (2) + 29 17 -0.8067428372 -21.9525886481 A1' A1 (1) + 30 18 -0.7322111811 -19.9244791790 A1' A1 (1) + 31 231 -0.6737772926 -18.3344122350 E'' B2 (3) + 32 315 -0.6737772926 -18.3344122350 E'' A2 (4) + 33 232 -0.6703141323 -18.2401748518 A2'' B2 (3) + 34 141 -0.6693523001 -18.2140020685 E' B1 (2) + 35 19 -0.6693523001 -18.2140020685 E' A1 (1) + 36 142 -0.6494889027 -17.6734915445 E' B1 (2) + 37 20 -0.6494889027 -17.6734915445 E' A1 (1) + 38 143 -0.6381315305 -17.3644417356 A2' B1 (2) + 39 233 -0.6309845939 -17.1699637047 E'' B2 (3) + 40 316 -0.6309845939 -17.1699637047 E'' A2 (4) + 41 144 -0.6254224593 -17.0186103270 E' B1 (2) + 42 21 -0.6254224593 -17.0186103270 E' A1 (1) + 43 22 -0.6086294584 -16.5616495402 A1' A1 (1) + 44 234 -0.6035061698 -16.4222377707 A2'' B2 (3) + 45 235 -0.4818172108 -13.1109128515 E'' B2 (3) + 46 317 -0.4818172108 -13.1109128515 E'' A2 (4) + 47 145 -0.3501812681 -9.5289167471 E' B1 (2) + 48 23 -0.3501812681 -9.5289167471 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0697986962 1.8993190820 A1' A1 (1) + 50 236 0.0944960302 2.5713677085 E'' B2 (3) + 51 318 0.0944960302 2.5713677085 E'' A2 (4) + 52 237 0.0992842444 2.7016616402 A2'' B2 (3) + 53 146 0.1024843490 2.7887409145 E' B1 (2) + 54 25 0.1024843491 2.7887409147 E' A1 (1) + 55 147 0.1322290906 3.5981364810 E' B1 (2) + 56 26 0.1322290906 3.5981364810 E' A1 (1) + 57 148 0.1387071522 3.7744134978 A2' B1 (2) + 58 238 0.1461754921 3.9776373588 A2'' B2 (3) + 59 27 0.1485133961 4.0412549612 E' A1 (1) + 60 149 0.1485133961 4.0412549614 E' B1 (2) + 61 319 0.2121876661 5.7739199359 E'' A2 (4) + 62 239 0.2121876661 5.7739199359 E'' B2 (3) + 63 28 0.2531183912 6.8877015884 A1' A1 (1) + 64 29 0.3278002066 8.9198971006 A1' A1 (1) + 65 30 0.3298382762 8.9753557938 E' A1 (1) + 66 150 0.3298382764 8.9753557995 E' B1 (2) + 67 31 0.3474774074 9.4553409560 A1' A1 (1) + 68 240 0.3916799284 10.6581527009 A2'' B2 (3) + 69 320 0.4084582604 11.1147143268 E'' A2 (4) + 70 241 0.4084582604 11.1147143271 E'' B2 (3) + 71 32 0.4158778009 11.3166102891 A1' A1 (1) + 72 242 0.4440618105 12.0835361788 E'' B2 (3) + 73 321 0.4440618105 12.0835361788 E'' A2 (4) + 74 33 0.4610508183 12.5458305828 E' A1 (1) + 75 151 0.4610508184 12.5458305872 E' B1 (2) + 76 34 0.4863497089 13.2342483951 E' A1 (1) + 77 152 0.4863497089 13.2342483958 E' B1 (2) + 78 243 0.5117088118 13.9243046678 A2'' B2 (3) + 79 153 0.5258604345 14.3093898985 A2' B1 (2) + 80 154 0.5562685849 15.1368377373 E' B1 (2) + 81 35 0.5562685849 15.1368377375 E' A1 (1) + 82 36 0.5888357101 16.0230342663 A1' A1 (1) + 83 322 0.6044398999 16.4476458589 E'' A2 (4) + 84 244 0.6044398999 16.4476458590 E'' B2 (3) + 85 37 0.6443647612 17.5340565675 A1' A1 (1) + 86 245 0.6481070751 17.6358901048 A2'' B2 (3) + 87 38 0.6679456682 18.1757256686 E' A1 (1) + 88 155 0.6679456689 18.1757256856 E' B1 (2) + 89 39 0.6935834497 18.8733651698 E' A1 (1) + 90 156 0.6935834497 18.8733651705 E' B1 (2) + 91 40 0.7114068559 19.3583647102 A1' A1 (1) + 92 246 0.7240024196 19.7011074231 A2'' B2 (3) + 93 247 0.7534623279 20.5027522812 A2'' B2 (3) + 94 157 0.7620458903 20.7363228905 E' B1 (2) + 95 41 0.7620458903 20.7363228907 E' A1 (1) + 96 42 0.7621269732 20.7385292664 A1' A1 (1) + 97 323 0.8177495970 22.2520978099 A1'' A2 (4) + 98 43 0.8405520162 22.8725831796 E' A1 (1) + 99 158 0.8405520162 22.8725831796 E' B1 (2) + 100 324 0.8464894350 23.0341485588 E'' A2 (4) + 101 248 0.8464894350 23.0341485588 E'' B2 (3) + 102 249 0.8699395086 23.6722575020 E'' B2 (3) + 103 325 0.8699395086 23.6722575020 E'' A2 (4) + 104 44 0.8890231003 24.1915484333 E' A1 (1) + 105 159 0.8890231003 24.1915484342 E' B1 (2) + 106 45 0.8921536622 24.2767353537 A1' A1 (1) + 107 160 0.9015398777 24.5321472634 A2' B1 (2) + 108 250 0.9168656828 24.9491836197 A2'' B2 (3) + 109 46 0.9444398388 25.6995145527 E' A1 (1) + 110 161 0.9444398388 25.6995145527 E' B1 (2) + 111 326 0.9780471575 26.6140161874 E'' A2 (4) + 112 251 0.9780471576 26.6140161874 E'' B2 (3) + 113 327 0.9940823321 27.0503554694 E'' A2 (4) + 114 252 0.9940823321 27.0503554694 E'' B2 (3) + 115 253 1.0684352045 29.0735999879 A2'' B2 (3) + 116 47 1.0778069803 29.3286189723 A1' A1 (1) + 117 48 1.0884325403 29.6177551585 E' A1 (1) + 118 162 1.0884325410 29.6177551771 E' B1 (2) + 119 49 1.1167078210 30.3871646635 E' A1 (1) + 120 163 1.1167078215 30.3871646759 E' B1 (2) + 121 328 1.1438123761 31.1247171032 E'' A2 (4) + 122 254 1.1438123761 31.1247171035 E'' B2 (3) + 123 164 1.1701384516 31.8410860373 A2' B1 (2) + 124 50 1.2001496937 32.6577334521 A1' A1 (1) + 125 51 1.2493586796 33.9967780353 E' A1 (1) + 126 165 1.2493586812 33.9967780795 E' B1 (2) + 127 52 1.2901660108 35.1072019701 A1' A1 (1) + 128 255 1.2933701575 35.1943912350 A2'' B2 (3) + 129 53 1.3326746159 36.2639199219 E' A1 (1) + 130 166 1.3326746167 36.2639199420 E' B1 (2) + 131 54 1.3592216535 36.9863015388 A1' A1 (1) + 132 329 1.4460954596 39.3502579844 E'' A2 (4) + 133 256 1.4460954596 39.3502579844 E'' B2 (3) + 134 55 1.4878846387 40.4873993585 E' A1 (1) + 135 167 1.4878846390 40.4873993656 E' B1 (2) + 136 257 1.4882000932 40.4959833126 A2'' B2 (3) + 137 56 1.5029805825 40.8981808732 A1' A1 (1) + 138 57 1.5643798968 42.5689411555 E' A1 (1) + 139 168 1.5643798968 42.5689411562 E' B1 (2) + 140 258 1.6140698429 43.9210733305 A2'' B2 (3) + 141 330 1.7169867844 46.7215856821 E'' A2 (4) + 142 259 1.7169867844 46.7215856822 E'' B2 (3) + 143 58 1.7540144696 47.7291602206 A1' A1 (1) + 144 59 1.7571678444 47.8149679121 E' A1 (1) + 145 169 1.7571678444 47.8149679128 E' B1 (2) + 146 331 1.7736818825 48.2643377334 A1'' A2 (4) + 147 332 1.8326214458 49.8681647891 E'' A2 (4) + 148 260 1.8326214458 49.8681647891 E'' B2 (3) + 149 333 1.8793342954 51.1392860482 E'' A2 (4) + 150 261 1.8793342954 51.1392860482 E'' B2 (3) + 151 60 1.8901714988 51.4341813457 E' A1 (1) + 152 170 1.8901714988 51.4341813467 E' B1 (2) + 153 61 1.9438579886 52.8950650038 A1' A1 (1) + 154 62 1.9549793512 53.1976926637 E' A1 (1) + 155 171 1.9549793512 53.1976926650 E' B1 (2) + 156 63 2.0431028821 55.5956558504 A1' A1 (1) + 157 172 2.1843298774 59.4386377648 A2' B1 (2) + 158 64 2.1886075686 59.5550396619 E' A1 (1) + 159 173 2.1886075688 59.5550396659 E' B1 (2) + 160 262 2.1936380029 59.6919247381 A2'' B2 (3) + 161 334 2.2202364261 60.4157046306 E'' A2 (4) + 162 263 2.2202364262 60.4157046306 E'' B2 (3) + 163 174 2.2940124712 62.4232528791 E' B1 (2) + 164 65 2.2940124712 62.4232528794 E' A1 (1) + 165 335 2.2953681998 62.4601441288 E'' A2 (4) + 166 264 2.2953681998 62.4601441289 E'' B2 (3) + 167 66 2.2971672806 62.5090996060 A1' A1 (1) + 168 265 2.3478845628 63.8891870163 A2'' B2 (3) + 169 175 2.3854779992 64.9121564277 A2' B1 (2) + 170 336 2.3859007631 64.9236604182 E'' A2 (4) + 171 266 2.3859007631 64.9236604184 E'' B2 (3) + 172 67 2.3970499166 65.2270443091 A1' A1 (1) + 173 68 2.4105510088 65.5944277056 E' A1 (1) + 174 176 2.4105510089 65.5944277092 E' B1 (2) + 175 267 2.4372934150 66.3221255749 A2'' B2 (3) + 176 337 2.5016860076 68.0743371002 E'' A2 (4) + 177 268 2.5016860076 68.0743371002 E'' B2 (3) + 178 177 2.5252267082 68.7149121294 E' B1 (2) + 179 69 2.5252267082 68.7149121297 E' A1 (1) + 180 70 2.5265447811 68.7507787171 A1' A1 (1) + 181 71 2.5437717693 69.2195488977 E' A1 (1) + 182 178 2.5437717694 69.2195488987 E' B1 (2) + 183 269 2.5487367870 69.3546538961 A2'' B2 (3) + 184 72 2.5901679091 70.4820520459 E' A1 (1) + 185 179 2.5901679094 70.4820520522 E' B1 (2) + 186 73 2.6258731265 71.4536404056 A1' A1 (1) + 187 270 2.7296835906 74.2784667445 E'' B2 (3) + 188 338 2.7296835906 74.2784667445 E'' A2 (4) + 189 180 2.7474506151 74.7619320595 A2' B1 (2) + 190 271 2.7689257027 75.3462989036 A2'' B2 (3) + 191 74 2.7910540927 75.9484430070 E' A1 (1) + 192 181 2.7910540931 75.9484430174 E' B1 (2) + 193 75 2.8076784069 76.4008135952 A1' A1 (1) + 194 339 2.8553857038 77.6989951411 A1'' A2 (4) + 195 182 2.8555894329 77.7045388918 A2' B1 (2) + 196 76 2.9030611556 78.9963101398 E' A1 (1) + 197 183 2.9030611557 78.9963101425 E' B1 (2) + 198 272 2.9200089592 79.4574833208 A2'' B2 (3) + 199 340 2.9221935629 79.5169294086 E'' A2 (4) + 200 273 2.9221935629 79.5169294086 E'' B2 (3) + 201 77 2.9269696013 79.6468920219 A1' A1 (1) + 202 184 2.9385938533 79.9632039982 A2' B1 (2) + 203 185 2.9830273542 81.1723010275 E' B1 (2) + 204 78 2.9830273542 81.1723010281 E' A1 (1) + 205 274 2.9832066539 81.1771800210 A2'' B2 (3) + 206 79 3.0790374060 83.7848673583 E' A1 (1) + 207 186 3.0790374061 83.7848673607 E' B1 (2) + 208 341 3.0999159686 84.3530019291 A1'' A2 (4) + 209 342 3.1198170834 84.8945387945 E'' A2 (4) + 210 275 3.1198170834 84.8945387945 E'' B2 (3) + 211 343 3.1701868310 86.2651693087 E'' A2 (4) + 212 276 3.1701868310 86.2651693087 E'' B2 (3) + 213 187 3.1746735562 86.3872593063 E' B1 (2) + 214 80 3.1746735562 86.3872593063 E' A1 (1) + 215 277 3.1875068913 86.7364721099 A2'' B2 (3) + 216 81 3.2224458284 87.6872089224 A1' A1 (1) + 217 344 3.2555436549 88.5878465687 A1'' A2 (4) + 218 278 3.3196184718 90.3314109771 E'' B2 (3) + 219 345 3.3196184718 90.3314109771 E'' A2 (4) + 220 82 3.3412376178 90.9196978484 A1' A1 (1) + 221 83 3.3473518253 91.0860738924 E' A1 (1) + 222 188 3.3473518253 91.0860738926 E' B1 (2) + 223 346 3.3638022140 91.5337117258 E'' A2 (4) + 224 279 3.3638022140 91.5337117259 E'' B2 (3) + 225 84 3.3755680390 91.8538761018 E' A1 (1) + 226 189 3.3755680391 91.8538761034 E' B1 (2) + 227 85 3.3830595911 92.0577315979 E' A1 (1) + 228 190 3.3830595915 92.0577316105 E' B1 (2) + 229 347 3.3944859351 92.3686582248 E'' A2 (4) + 230 280 3.3944859351 92.3686582248 E'' B2 (3) + 231 86 3.4614025493 94.1895518705 A1' A1 (1) + 232 191 3.4617218256 94.1982398192 A2' B1 (2) + 233 281 3.4841227357 94.8077995743 A2'' B2 (3) + 234 87 3.5293024181 96.0372012333 A1' A1 (1) + 235 282 3.5328731551 96.1343659258 E'' B2 (3) + 236 348 3.5328731551 96.1343659258 E'' A2 (4) + 237 88 3.6079999925 98.1786711041 E' A1 (1) + 238 192 3.6079999925 98.1786711043 E' B1 (2) + 239 89 3.7799382938 102.8573501398 E' A1 (1) + 240 193 3.7799382950 102.8573501739 E' B1 (2) + 241 283 3.7897176449 103.1234598140 A2'' B2 (3) + 242 90 3.8327137110 104.2934422515 A1' A1 (1) + 243 91 3.8689384062 105.2791663218 E' A1 (1) + 244 194 3.8689384066 105.2791663333 E' B1 (2) + 245 349 3.8722440707 105.3691180258 E'' A2 (4) + 246 284 3.8722440707 105.3691180258 E'' B2 (3) + 247 285 3.9157408852 106.5527265234 A2'' B2 (3) + 248 92 3.9931831181 108.6600368123 E' A1 (1) + 249 195 3.9931831181 108.6600368124 E' B1 (2) + 250 196 4.0509062294 110.2307625249 A2' B1 (2) + 251 93 4.0751622851 110.8908033574 E' A1 (1) + 252 197 4.0751622851 110.8908033577 E' B1 (2) + 253 286 4.0934307937 111.3879147481 E'' B2 (3) + 254 350 4.0934307937 111.3879147481 E'' A2 (4) + 255 287 4.1056632989 111.7207781383 A2'' B2 (3) + 256 94 4.1250644704 112.2487108548 A1' A1 (1) + 257 95 4.2858483422 116.6238624331 A1' A1 (1) + 258 288 4.6369626488 126.1781684484 E'' B2 (3) + 259 351 4.6369626488 126.1781684484 E'' A2 (4) + 260 198 4.6427829494 126.3365468782 E' B1 (2) + 261 96 4.6427829494 126.3365468783 E' A1 (1) + 262 289 4.6746436713 127.2035211973 A2'' B2 (3) + 263 97 4.6751651072 127.2177101915 E' A1 (1) + 264 199 4.6751651073 127.2177101922 E' B1 (2) + 265 290 4.6866897999 127.5313130222 E'' B2 (3) + 266 352 4.6866897999 127.5313130224 E'' A2 (4) + 267 200 4.7037929737 127.9967140407 A2' B1 (2) + 268 98 4.7769367375 129.9870570427 A1' A1 (1) + 269 291 4.9436347119 134.5231395358 A2'' B2 (3) + 270 99 4.9512647969 134.7307647028 A1' A1 (1) + 271 100 4.9831157437 135.5974730290 E' A1 (1) + 272 201 4.9831157442 135.5974730415 E' B1 (2) + 273 101 5.1130935278 139.1343483453 E' A1 (1) + 274 202 5.1130935280 139.1343483502 E' B1 (2) + 275 102 5.1147127007 139.1784082800 A1' A1 (1) + 276 103 5.3575218780 145.7855818971 A1' A1 (1) + 277 292 5.3950301716 146.8062344550 A2'' B2 (3) + 278 353 5.5056484508 149.8163108603 A1'' A2 (4) + 279 203 5.5057779964 149.8198359750 A2' B1 (2) + 280 104 5.5069021056 149.8504245406 A1' A1 (1) + 281 293 5.5074743961 149.8659973578 A2'' B2 (3) + 282 204 5.5242949344 150.3237074750 A2' B1 (2) + 283 354 5.5247774465 150.3368372952 E'' A2 (4) + 284 294 5.5247774465 150.3368372952 E'' B2 (3) + 285 105 5.5250289060 150.3436798582 E' A1 (1) + 286 205 5.5250289060 150.3436798583 E' B1 (2) + 287 295 5.5262028852 150.3756254548 A2'' B2 (3) + 288 355 5.6846878467 154.6882205049 E'' A2 (4) + 289 296 5.6846878467 154.6882205052 E'' B2 (3) + 290 106 5.8549049112 159.3200623091 E' A1 (1) + 291 206 5.8549049112 159.3200623092 E' B1 (2) + 292 356 5.9000236974 160.5478068988 A1'' A2 (4) + 293 297 5.9009599823 160.5732845073 E'' B2 (3) + 294 357 5.9009599823 160.5732845073 E'' A2 (4) + 295 207 5.9247427104 161.2204454404 E' B1 (2) + 296 107 5.9247427105 161.2204454404 E' A1 (1) + 297 108 5.9251762186 161.2322417957 A1' A1 (1) + 298 358 5.9730559425 162.5351153223 E'' A2 (4) + 299 298 5.9730559426 162.5351153224 E'' B2 (3) + 300 109 6.1780381419 168.1129645396 E' A1 (1) + 301 208 6.1780381419 168.1129645399 E' B1 (2) + 302 110 6.4171195289 174.6186998236 A1' A1 (1) + 303 299 6.7319727579 183.1862917544 E'' B2 (3) + 304 359 6.7319727579 183.1862917544 E'' A2 (4) + 305 111 6.7389796521 183.3769590378 E' A1 (1) + 306 209 6.7389796521 183.3769590378 E' B1 (2) + 307 300 6.7424249247 183.4707096724 E'' B2 (3) + 308 360 6.7424249247 183.4707096724 E'' A2 (4) + 309 361 6.7524403291 183.7432426818 A1'' A2 (4) + 310 301 6.7616461511 183.9937458337 E'' B2 (3) + 311 362 6.7616461511 183.9937458337 E'' A2 (4) + 312 112 6.7691744493 184.1986012424 E' A1 (1) + 313 210 6.7691744493 184.1986012424 E' B1 (2) + 314 113 6.7811649726 184.5248799692 A1' A1 (1) + 315 302 6.8072980936 185.2359983432 A2'' B2 (3) + 316 211 6.8347274781 185.9823898422 A2' B1 (2) + 317 114 6.8401811615 186.1307921124 E' A1 (1) + 318 212 6.8401811616 186.1307921126 E' B1 (2) + 319 213 6.8624239421 186.7360489429 E' B1 (2) + 320 115 6.8624239421 186.7360489429 E' A1 (1) + 321 116 6.9597907165 189.3855335701 A1' A1 (1) + 322 363 6.9687753787 189.6300186580 E'' A2 (4) + 323 303 6.9687753787 189.6300186581 E'' B2 (3) + 324 304 6.9703298464 189.6723178752 A2'' B2 (3) + 325 117 7.0196704068 191.0149427824 E' A1 (1) + 326 214 7.0196704069 191.0149427847 E' B1 (2) + 327 118 7.0865338394 192.8343892804 A1' A1 (1) + 328 305 7.2680376878 197.7733600881 E'' B2 (3) + 329 364 7.2680376878 197.7733600881 E'' A2 (4) + 330 119 7.2721818103 197.8861273950 E' A1 (1) + 331 215 7.2721818103 197.8861273953 E' B1 (2) + 332 306 7.2871505881 198.2934485458 A2'' B2 (3) + 333 307 7.2891432876 198.3476726560 E'' B2 (3) + 334 365 7.2891432876 198.3476726560 E'' A2 (4) + 335 120 7.2976634570 198.5795182519 E' A1 (1) + 336 216 7.2976634570 198.5795182521 E' B1 (2) + 337 217 7.2992746011 198.6233597126 A2' B1 (2) + 338 121 7.4610972264 203.0267772134 A1' A1 (1) + 339 308 7.5022799655 204.1474165156 A2'' B2 (3) + 340 122 7.5113485592 204.3941854942 E' A1 (1) + 341 218 7.5113485592 204.3941854943 E' B1 (2) + 342 123 7.5365091359 205.0788395947 A1' A1 (1) + 343 124 8.0464939193 218.9562310648 A1' A1 (1) + 344 125 8.2019834232 223.1873155682 E' A1 (1) + 345 219 8.2019834232 223.1873155703 E' B1 (2) + 346 126 8.2246289125 223.8035306611 A1' A1 (1) + 347 309 8.3547293502 227.3437435506 A2'' B2 (3) + 348 366 8.9660437400 243.9784537897 A1'' A2 (4) + 349 127 9.0701153870 246.8103872775 E' A1 (1) + 350 220 9.0701153870 246.8103872776 E' B1 (2) + 351 310 9.0986511020 247.5868835594 A2'' B2 (3) + 352 311 9.1442734670 248.8283312255 E'' B2 (3) + 353 367 9.1442734670 248.8283312255 E'' A2 (4) + 354 128 9.2299852455 251.1606672930 E' A1 (1) + 355 221 9.2299852456 251.1606672949 E' B1 (2) + 356 129 9.4631707957 257.5059687007 A1' A1 (1) + 357 368 9.6377260108 262.2558575850 E'' A2 (4) + 358 312 9.6377260108 262.2558575850 E'' B2 (3) + 359 222 9.8564252452 268.2069663006 A2' B1 (2) + 360 130 9.9820757648 271.6260907628 E' A1 (1) + 361 223 9.9820757648 271.6260907644 E' B1 (2) + 362 131 10.1917113753 277.3305657356 A1' A1 (1) + 363 313 10.3013208100 280.3131900870 A2'' B2 (3) + 364 132 14.6294223154 398.0868195437 A1' A1 (1) + 365 133 14.8364031331 403.7190539326 A1' A1 (1) + 366 134 14.8986556130 405.4130300288 E' A1 (1) + 367 224 14.8986556132 405.4130300358 E' B1 (2) + 368 314 15.0106230782 408.4598196536 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 30.00/ 6.03 seconds. +--executable xvscf finished with status 0 in 6.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50221744 AO integrals were read. + 58766795 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99189289 AO integrals were read. + 116400546 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191085669 AO integrals were read. + 227979148 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145984172 AO integrals were read. + 175754901 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3566390 1 185 1.9549794 2 + 2 -31.9410994 1 186 2.1843299 2 + 3 -27.4152628 1 187 2.1886076 2 + 4 -20.6804756 1 188 2.2940125 2 + 5 -20.6582956 1 189 2.3854780 2 + 6 -20.6582956 1 190 2.4105510 2 + 7 -11.4029016 1 191 2.5252267 2 + 8 -11.3881652 1 192 2.5437718 2 + 9 -11.3881629 1 193 2.5901679 2 + 10 -4.1349284 1 194 2.7474506 2 + 11 -2.7117003 1 195 2.7910541 2 + 12 -1.5265486 1 196 2.8555894 2 + 13 -1.5067401 1 197 2.9030612 2 + 14 -1.5065293 1 198 2.9385939 2 + 15 -0.8665818 1 199 2.9830274 2 + 16 -0.8079561 1 200 3.0790374 2 + 17 -0.8067428 1 201 3.1746736 2 + 18 -0.7322112 1 202 3.3473518 2 + 19 -0.6693523 1 203 3.3755680 2 + 20 -0.6494889 1 204 3.3830596 2 + 21 -0.6254225 1 205 3.4617218 2 + 22 -0.6086295 1 206 3.6080000 2 + 23 -0.3501813 1 207 3.7799383 2 + 24 -27.4152628 2 208 3.8689384 2 + 25 -20.6582956 2 209 3.9931831 2 + 26 -11.3881629 2 210 4.0509062 2 + 27 -2.7117003 2 211 4.0751623 2 + 28 -1.5065293 2 212 4.6427829 2 + 29 -0.8079561 2 213 4.6751651 2 + 30 -0.6693523 2 214 4.7037930 2 + 31 -0.6494889 2 215 4.9831157 2 + 32 -0.6381315 2 216 5.1130935 2 + 33 -0.6254225 2 217 5.5057780 2 + 34 -0.3501813 2 218 5.5242949 2 + 35 -27.4258200 3 219 5.5250289 2 + 36 -20.6804758 3 220 5.8549049 2 + 37 -11.4029021 3 221 5.9247427 2 + 38 -2.7235744 3 222 6.1780381 2 + 39 -1.5263824 3 223 6.7389797 2 + 40 -0.8260292 3 224 6.7691744 2 + 41 -0.6737773 3 225 6.8347275 2 + 42 -0.6703141 3 226 6.8401812 2 + 43 -0.6309846 3 227 6.8624239 2 + 44 -0.6035062 3 228 7.0196704 2 + 45 -0.4818172 3 229 7.2721818 2 + 46 -0.6737773 4 230 7.2976635 2 + 47 -0.6309846 4 231 7.2992746 2 + 48 -0.4818172 4 232 7.5113486 2 + 49 0.0697987 1 233 8.2019834 2 + 50 0.1024843 1 234 9.0701154 2 + 51 0.1322291 1 235 9.2299852 2 + 52 0.1485134 1 236 9.8564252 2 + 53 0.2531184 1 237 9.9820758 2 + 54 0.3278002 1 238 14.8986556 2 + 55 0.3298383 1 239 0.0944960 3 + 56 0.3474774 1 240 0.0992842 3 + 57 0.4158778 1 241 0.1461755 3 + 58 0.4610508 1 242 0.2121877 3 + 59 0.4863497 1 243 0.3916799 3 + 60 0.5562686 1 244 0.4084583 3 + 61 0.5888357 1 245 0.4440618 3 + 62 0.6443648 1 246 0.5117088 3 + 63 0.6679457 1 247 0.6044399 3 + 64 0.6935834 1 248 0.6481071 3 + 65 0.7114069 1 249 0.7240024 3 + 66 0.7620459 1 250 0.7534623 3 + 67 0.7621270 1 251 0.8464894 3 + 68 0.8405520 1 252 0.8699395 3 + 69 0.8890231 1 253 0.9168657 3 + 70 0.8921537 1 254 0.9780472 3 + 71 0.9444398 1 255 0.9940823 3 + 72 1.0778070 1 256 1.0684352 3 + 73 1.0884325 1 257 1.1438124 3 + 74 1.1167078 1 258 1.2933702 3 + 75 1.2001497 1 259 1.4460955 3 + 76 1.2493587 1 260 1.4882001 3 + 77 1.2901660 1 261 1.6140698 3 + 78 1.3326746 1 262 1.7169868 3 + 79 1.3592217 1 263 1.8326214 3 + 80 1.4878846 1 264 1.8793343 3 + 81 1.5029806 1 265 2.1936380 3 + 82 1.5643799 1 266 2.2202364 3 + 83 1.7540145 1 267 2.2953682 3 + 84 1.7571678 1 268 2.3478846 3 + 85 1.8901715 1 269 2.3859008 3 + 86 1.9438580 1 270 2.4372934 3 + 87 1.9549794 1 271 2.5016860 3 + 88 2.0431029 1 272 2.5487368 3 + 89 2.1886076 1 273 2.7296836 3 + 90 2.2940125 1 274 2.7689257 3 + 91 2.2971673 1 275 2.9200090 3 + 92 2.3970499 1 276 2.9221936 3 + 93 2.4105510 1 277 2.9832067 3 + 94 2.5252267 1 278 3.1198171 3 + 95 2.5265448 1 279 3.1701868 3 + 96 2.5437718 1 280 3.1875069 3 + 97 2.5901679 1 281 3.3196185 3 + 98 2.6258731 1 282 3.3638022 3 + 99 2.7910541 1 283 3.3944859 3 + 100 2.8076784 1 284 3.4841227 3 + 101 2.9030612 1 285 3.5328732 3 + 102 2.9269696 1 286 3.7897176 3 + 103 2.9830274 1 287 3.8722441 3 + 104 3.0790374 1 288 3.9157409 3 + 105 3.1746736 1 289 4.0934308 3 + 106 3.2224458 1 290 4.1056633 3 + 107 3.3412376 1 291 4.6369626 3 + 108 3.3473518 1 292 4.6746437 3 + 109 3.3755680 1 293 4.6866898 3 + 110 3.3830596 1 294 4.9436347 3 + 111 3.4614025 1 295 5.3950302 3 + 112 3.5293024 1 296 5.5074744 3 + 113 3.6080000 1 297 5.5247774 3 + 114 3.7799383 1 298 5.5262029 3 + 115 3.8327137 1 299 5.6846878 3 + 116 3.8689384 1 300 5.9009600 3 + 117 3.9931831 1 301 5.9730559 3 + 118 4.0751623 1 302 6.7319728 3 + 119 4.1250645 1 303 6.7424249 3 + 120 4.2858483 1 304 6.7616462 3 + 121 4.6427829 1 305 6.8072981 3 + 122 4.6751651 1 306 6.9687754 3 + 123 4.7769367 1 307 6.9703298 3 + 124 4.9512648 1 308 7.2680377 3 + 125 4.9831157 1 309 7.2871506 3 + 126 5.1130935 1 310 7.2891433 3 + 127 5.1147127 1 311 7.5022800 3 + 128 5.3575219 1 312 8.3547294 3 + 129 5.5069021 1 313 9.0986511 3 + 130 5.5250289 1 314 9.1442735 3 + 131 5.8549049 1 315 9.6377260 3 + 132 5.9247427 1 316 10.3013208 3 + 133 5.9251762 1 317 15.0106231 3 + 134 6.1780381 1 318 0.0944960 4 + 135 6.4171195 1 319 0.2121877 4 + 136 6.7389797 1 320 0.4084583 4 + 137 6.7691744 1 321 0.4440618 4 + 138 6.7811650 1 322 0.6044399 4 + 139 6.8401812 1 323 0.8177496 4 + 140 6.8624239 1 324 0.8464894 4 + 141 6.9597907 1 325 0.8699395 4 + 142 7.0196704 1 326 0.9780472 4 + 143 7.0865338 1 327 0.9940823 4 + 144 7.2721818 1 328 1.1438124 4 + 145 7.2976635 1 329 1.4460955 4 + 146 7.4610972 1 330 1.7169868 4 + 147 7.5113486 1 331 1.7736819 4 + 148 7.5365091 1 332 1.8326214 4 + 149 8.0464939 1 333 1.8793343 4 + 150 8.2019834 1 334 2.2202364 4 + 151 8.2246289 1 335 2.2953682 4 + 152 9.0701154 1 336 2.3859008 4 + 153 9.2299852 1 337 2.5016860 4 + 154 9.4631708 1 338 2.7296836 4 + 155 9.9820758 1 339 2.8553857 4 + 156 10.1917114 1 340 2.9221936 4 + 157 14.6294223 1 341 3.0999160 4 + 158 14.8364031 1 342 3.1198171 4 + 159 14.8986556 1 343 3.1701868 4 + 160 0.1024843 2 344 3.2555437 4 + 161 0.1322291 2 345 3.3196185 4 + 162 0.1387072 2 346 3.3638022 4 + 163 0.1485134 2 347 3.3944859 4 + 164 0.3298383 2 348 3.5328732 4 + 165 0.4610508 2 349 3.8722441 4 + 166 0.4863497 2 350 4.0934308 4 + 167 0.5258604 2 351 4.6369626 4 + 168 0.5562686 2 352 4.6866898 4 + 169 0.6679457 2 353 5.5056485 4 + 170 0.6935834 2 354 5.5247774 4 + 171 0.7620459 2 355 5.6846878 4 + 172 0.8405520 2 356 5.9000237 4 + 173 0.8890231 2 357 5.9009600 4 + 174 0.9015399 2 358 5.9730559 4 + 175 0.9444398 2 359 6.7319728 4 + 176 1.0884325 2 360 6.7424249 4 + 177 1.1167078 2 361 6.7524403 4 + 178 1.1701385 2 362 6.7616462 4 + 179 1.2493587 2 363 6.9687754 4 + 180 1.3326746 2 364 7.2680377 4 + 181 1.4878846 2 365 7.2891433 4 + 182 1.5643799 2 366 8.9660437 4 + 183 1.7571678 2 367 9.1442735 4 + 184 1.8901715 2 368 9.6377260 4 +------------------------------------------------------------------------ + -261.35663898159686 -31.941099447428712 -27.415262756845785 -20.680475554870863 -20.658295631428679 -20.658295608013653 -11.402901580036172 -11.388165183683773 -11.388162858246565 -4.1349284185690216 -2.7117003437335492 -1.5265486417969238 -1.5067400993314670 -1.5065293370017103 -0.86658184092272605 -0.80795612811252682 -0.80674283719369733 -0.73221118111234695 -0.66935230012851066 -0.64948890266617842 -0.62542245929933704 -0.60862945836787263 -0.35018126814837203 -27.415262756846541 -20.658295608014161 -11.388162858246162 -2.7117003437321072 -1.5065293370017796 -0.80795612811229345 -0.66935230012854907 -0.64948890266618931 -0.63813153048172444 -0.62542245929934104 -0.35018126814865053 -27.425820023232149 -20.680475812588444 -11.402902115684885 -2.7235744404886510 -1.5263824457999409 -0.82602917619092087 -0.67377729259298780 -0.67031413227710968 -0.63098459392270589 -0.60350616980163063 -0.48181721078943901 -0.67377729259296992 -0.63098459392264883 -0.48181721078832862 6.9798696160488907E-002 0.10248434905699697 0.13222909060254498 0.14851339609493378 0.25311839119487040 0.32780020660944836 0.32983827620532624 0.34747740741391564 0.41587780094527410 0.46105081826856731 0.48634970889136503 0.55626858491425557 0.58883571006758828 0.64436476123715469 0.66794566823093093 0.69358344970615315 0.71140685593460196 0.76204589034848247 0.76212697317050204 0.84055201616824315 0.88902310028457399 0.89215366219447667 0.94443983883060012 1.0778069803049699 1.0884325402762396 1.1167078210164121 1.2001496936794314 1.2493586796219089 1.2901660108203503 1.3326746159429046 1.3592216534934414 1.4878846386944100 1.5029805825027491 1.5643798968156988 1.7540144695705926 1.7571678443987582 1.8901714988044729 1.9438579886325029 1.9549793511663149 2.0431028820964219 2.1886075686216118 2.2940124712456140 2.2971672805861778 2.3970499165844554 2.4105510087952955 2.5252267082335687 2.5265447811476762 2.5437717693416726 2.5901679091356025 2.6258731265234370 2.7910540927145551 2.8076784069417102 2.9030611556397470 2.9269696013298216 2.9830273542083927 3.0790374060271279 3.1746735561508852 3.2224458284017996 3.3412376177979071 3.3473518252820531 3.3755680389905613 3.3830595910779686 3.4614025492914520 3.5293024180923589 3.6079999925362523 3.7799382937597001 3.8327137109660274 3.8689384061908401 3.9931831180732886 4.0751622851125404 4.1250644704394253 4.2858483421729643 4.6427829493710071 4.6751651072433438 4.7769367375374712 4.9512647968782071 4.9831157437206839 5.1130935278086005 5.1147127007163222 5.3575218780356169 5.5069021055594893 5.5250289060367761 5.8549049111973011 5.9247427104500296 5.9251762185551824 6.1780381419186980 6.4171195288666922 6.7389796520894256 6.7691744493359156 6.7811649726397549 6.8401811615487693 6.8624239421407305 6.9597907164874631 7.0196704068485296 7.0865338393780215 7.2721818103163738 7.2976634569747985 7.4610972264407698 7.5113485591560458 7.5365091359044731 8.0464939193354059 8.2019834231671567 8.2246289125125891 9.0701153869870819 9.2299852455491003 9.4631707956725570 9.9820757647626248 10.191711375305587 14.629422315358617 14.836403133133173 14.898655612959685 0.10248434904961370 0.13222909060228413 0.13870715216241908 0.14851339610483788 0.32983827641243901 0.46105081842887868 0.48634970891757989 0.52586043451420639 0.55626858490782505 0.66794566885723339 0.69358344972907560 0.76204589034192383 0.84055201616934028 0.88902310031937981 0.90153987773314781 0.94443983883382499 1.0884325409590458 1.1167078214738664 1.1701384515887856 1.2493586812458333 1.3326746166818071 1.4878846389550850 1.5643798968426870 1.7571678444244272 1.8901714988403462 1.9549793512167715 2.1843298773553474 2.1886075687681359 2.2940124712320964 2.3854779991689852 2.4105510089295250 2.5252267082252686 2.5437717693817912 2.5901679093698697 2.7474506150799707 2.7910540930981331 2.8555894329070353 2.9030611557403381 2.9385938532693241 2.9830273541889221 3.0790374061134753 3.1746735561504300 3.3473518252894818 3.3755680390506972 3.3830595915431738 3.4617218255515301 3.6079999925423523 3.7799382950116018 3.8689384066127048 3.9931831180767854 4.0509062293714173 4.0751622851236711 4.6427829493677084 4.6751651072682927 4.7037929736691133 4.9831157441831548 5.1130935279899372 5.5057779963871409 5.5242949344121977 5.5250289060369067 5.8549049112011433 5.9247427104499915 6.1780381419312551 6.7389796520897480 6.7691744493362371 6.8347274781410672 6.8401811615566706 6.8624239421402411 7.0196704069343712 7.2721818103270346 7.2976634569807688 7.2992746011053757 7.5113485591595364 8.2019834232411348 9.0701153869898441 9.2299852456206075 9.8564252451991585 9.9820757648227758 14.898655613215066 9.4496030233972531E-002 9.9284244408414435E-002 0.14617549208425737 0.21218766613240070 0.39167992836927734 0.40845826041542782 0.44406181050057381 0.51170881182795391 0.60443989992029523 0.64810707509928278 0.72400241963011946 0.75346232787313794 0.84648943496292017 0.86993950855017155 0.91686568275313851 0.97804715755157856 0.99408233207965790 1.0684352045071244 1.1438123760915038 1.2933701575418319 1.4460954596096851 1.4882000932215811 1.6140698429354550 1.7169867843688345 1.8326214458151122 1.8793342953753973 2.1936380029121021 2.2202364261503087 2.2953681997991806 2.3478845627617222 2.3859007630754387 2.4372934150364909 2.5016860076362710 2.5487367869767388 2.7296835905992287 2.7689257027489855 2.9200089592193361 2.9221935628824394 2.9832066539115965 3.1198170834103438 3.1701868310251102 3.1875068913209890 3.3196184717710571 3.3638022139608812 3.3944859350577272 3.4841227357197098 3.5328731550561505 3.7897176449338659 3.8722440706847170 3.9157408852444560 4.0934307936767880 4.1056632989217468 4.6369626488157154 4.6746436712680737 4.6866897999106385 4.9436347119265331 5.3950301716359990 5.5074743960939179 5.5247774464574064 5.5262028851810561 5.6846878466752928 5.9009599823335632 5.9730559425515803 6.7319727579306257 6.7424249247248360 6.7616461511357739 6.8072980936045031 6.9687753786921052 6.9703298464129810 7.2680376877886133 7.2871505880819667 7.2891432875832658 7.5022799655088530 8.3547293501655826 9.0986511020001029 9.1442734670195875 9.6377260108353866 10.301320809987859 15.010623078192275 9.4496030234475198E-002 0.21218766613225029 0.40845826040652877 0.44406181050107163 0.60443989991858149 0.81774959702533812 0.84648943496269591 0.86993950855110269 0.97804715754972515 0.99408233207908436 1.1438123760813299 1.4460954596090489 1.7169867843645230 1.7736818824667764 1.8326214458148562 1.8793342953729317 2.2202364261491248 2.2953681997971214 2.3859007630696789 2.5016860076344334 2.7296835906004655 2.8553857038055370 2.9221935628824092 3.0999159685904032 3.1198170834100591 3.1701868310250800 3.2555436548910546 3.3196184717712449 3.3638022139603843 3.3944859350573053 3.5328731550562602 3.8722440706843679 4.0934307936775278 4.6369626488162874 4.6866897999158583 5.5056484507988745 5.5247774464571524 5.6846878466638300 5.9000236973906013 5.9009599823336760 5.9730559425487240 6.7319727579309951 6.7424249247252828 6.7524403291383033 6.7616461511361639 6.9687753786893172 7.2680376877899144 7.2891432875848272 8.9660437399778719 9.1442734670198842 9.6377260108353511 + @CHECKOUT-I, Total execution time (CPU/WALL): 1916.23/ 339.16 seconds. +--executable xvtran finished with status 0 in 339.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330706280 + PPPH 198326914 + PPHH 29781542 + PHPH 15298244 + PHHH 4607073 + HHHH 181337 + + TOTAL 578901390 + @CHECKOUT-I, Total execution time (CPU/WALL): 74.83/ 69.72 seconds. +--executable xintprc finished with status 0 in 70.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 14.17/ 14.33 seconds. +--executable xfillfc finished with status 0 in 14.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00162 2.00137 2.00137 2.00033 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98056 1.98034 1.98034 1.98032 1.98023 + 1.96147 1.96097 1.96097 1.96087 1.96046 1.95405 1.93831 1.93831 + 1.93776 1.93751 1.93751 1.93672 1.93672 1.93553 1.93105 1.93105 + 1.93097 1.93097 1.92770 1.91650 1.89806 1.89806 1.87871 1.87871 + 0.11646 0.11646 0.10564 0.10564 0.07758 0.07577 0.07366 0.07363 + 0.07363 0.06259 0.06259 0.02733 0.02599 0.02599 0.02575 0.02377 + 0.02232 0.02232 0.01956 0.01782 0.01782 0.01544 0.01287 0.01287 + 0.01242 0.01237 0.01209 0.01157 0.01157 0.01033 0.00945 0.00945 + 0.00928 0.00913 0.00913 0.00891 0.00888 0.00888 0.00883 0.00883 + 0.00825 0.00825 0.00812 0.00808 0.00808 0.00799 0.00799 0.00757 + 0.00714 0.00714 0.00710 0.00699 0.00699 0.00690 0.00690 0.00667 + 0.00667 0.00622 0.00622 0.00557 0.00555 0.00555 0.00550 0.00539 + 0.00539 0.00456 0.00446 0.00446 0.00430 0.00400 0.00400 0.00342 + 0.00342 0.00325 0.00313 0.00313 0.00312 0.00299 0.00275 0.00275 + 0.00259 0.00259 0.00246 0.00241 0.00240 0.00240 0.00223 0.00223 + 0.00222 0.00222 0.00221 0.00181 0.00170 0.00170 0.00169 0.00165 + 0.00165 0.00149 0.00149 0.00146 0.00143 0.00143 0.00139 0.00138 + 0.00138 0.00138 0.00117 0.00116 0.00112 0.00109 0.00109 0.00104 + 0.00104 0.00093 0.00093 0.00089 0.00089 0.00089 0.00086 0.00086 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00051 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00048 0.00048 0.00048 0.00048 0.00047 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2411.44/ 390.31 seconds. +--executable xdens finished with status 0 in 390.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 149.78/ 127.43 seconds. +--executable xanti finished with status 0 in 127.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2403.27/ 78.67 seconds. +--executable xbcktrn finished with status 0 in 78.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000003 + C #2 y -2.6759319332 + C #2 z -0.0000000000 + C #3 x -2.3103053689 + C #3 z -1.3338554265 + C #4 z 1.3338554268 + O #5 y 3.3096288335 + O #5 z 0.0000000000 + O #6 x 2.8158310531 + O #6 z 1.6257208166 + O #7 z -1.6257208165 + + + FE#1 0.0000000000 0.0000000000 -0.0000000003 + C #2 1 0.0000000000 -1.3379659666 -0.0000000000 + C #2 2 0.0000000000 1.3379659666 -0.0000000000 + C #3 1 -1.1551526845 0.0000000000 -0.6669277133 + C #3 2 1.1551526845 0.0000000000 -0.6669277133 + C #4 0.0000000000 0.0000000000 1.3338554268 + O #5 1 0.0000000000 1.6548144168 0.0000000000 + O #5 2 0.0000000000 -1.6548144168 0.0000000000 + O #6 1 1.4079155266 0.0000000000 0.8128604083 + O #6 2 -1.4079155266 0.0000000000 0.8128604083 + O #7 0.0000000000 0.0000000000 -1.6257208165 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000152 + C #2 y -17.5763129637 + C #2 z 0.0000000016 + C #3 x -17.8987885578 + C #3 z -10.3338704043 + C #4 z 10.3338703881 + O #5 y -119.0565774068 + O #5 z -0.0000000001 + O #6 x -100.9761272758 + O #6 z -58.2985942655 + O #7 z 58.2985942650 + + + FE#1 0.0000000000 0.0000000000 0.0000000152 + C #2 1 0.0000000000 -8.7881564818 0.0000000008 + C #2 2 0.0000000000 8.7881564818 0.0000000008 + C #3 1 -8.9493942789 0.0000000000 -5.1669352021 + C #3 2 8.9493942789 0.0000000000 -5.1669352021 + C #4 0.0000000000 0.0000000000 10.3338703881 + O #5 1 0.0000000000 -59.5282887034 -0.0000000000 + O #5 2 0.0000000000 59.5282887034 -0.0000000000 + O #6 1 -50.4880636379 0.0000000000 -29.1492971327 + O #6 2 50.4880636379 0.0000000000 -29.1492971327 + O #7 0.0000000000 0.0000000000 58.2985942650 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000002 + C #2 y -0.9439196114 + C #2 z -0.0000000001 + C #3 x -0.7807665948 + C #3 z -0.4507758036 + C #4 z 0.4507758039 + O #5 y 1.4716649059 + O #5 z 0.0000000000 + O #6 x 1.2267358455 + O #6 z 0.7082562707 + O #7 z -0.7082562706 + + + FE#1 0.0000000000 0.0000000000 -0.0000000002 + C #2 1 0.0000000000 -0.4719598057 -0.0000000000 + C #2 2 0.0000000000 0.4719598057 -0.0000000000 + C #3 1 -0.3903832974 0.0000000000 -0.2253879018 + C #3 2 0.3903832974 0.0000000000 -0.2253879018 + C #4 0.0000000000 0.0000000000 0.4507758039 + O #5 1 0.0000000000 0.7358324530 0.0000000000 + O #5 2 0.0000000000 -0.7358324530 0.0000000000 + O #6 1 0.6133679228 0.0000000000 0.3541281353 + O #6 2 -0.6133679228 0.0000000000 0.3541281353 + O #7 0.0000000000 0.0000000000 -0.7082562706 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.35 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000146 + C #2 y 2.2237442341 + C #2 z -0.0000000015 + C #3 x 4.7213932478 + C #3 z 2.7258976747 + C #4 z -2.7258976590 + O #5 y 68.2906898098 + O #5 z 0.0000000001 + O #6 x 57.4789546685 + O #6 z 33.1854899516 + O #7 z -33.1854899512 + + + FE#1 0.0000000000 0.0000000000 -0.0000000146 + C #2 1 0.0000000000 1.1118721170 -0.0000000008 + C #2 2 0.0000000000 -1.1118721170 -0.0000000008 + C #3 1 2.3606966239 0.0000000000 1.3629488374 + C #3 2 -2.3606966239 0.0000000000 1.3629488374 + C #4 0.0000000000 0.0000000000 -2.7258976590 + O #5 1 0.0000000000 34.1453449049 0.0000000000 + O #5 2 0.0000000000 -34.1453449049 0.0000000000 + O #6 1 28.7394773343 0.0000000000 16.5927449758 + O #6 2 -28.7394773343 0.0000000000 16.5927449758 + O #7 0.0000000000 0.0000000000 -33.1854899512 + + + Evaluation of 2e integral derivatives required 8590.73 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0088835015 + C #2 z -0.0000000000 + C #3 x -0.0001383026 + C #3 z -0.0000798491 + C #4 z 0.0000798491 + O #5 y -0.0075781783 + O #5 z 0.0000000000 + O #6 x 0.0002120311 + O #6 z 0.0001224162 + O #7 z -0.0001224162 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0044417507 -0.0000000000 + C #2 2 0.0000000000 -0.0044417507 -0.0000000000 + C #3 1 -0.0000691513 0.0000000000 -0.0000399245 + C #3 2 0.0000691513 0.0000000000 -0.0000399245 + C #4 0.0000000000 0.0000000000 0.0000798491 + O #5 1 0.0000000000 -0.0037890892 0.0000000000 + O #5 2 0.0000000000 0.0037890892 0.0000000000 + O #6 1 0.0001060155 0.0000000000 0.0000612081 + O #6 2 -0.0001060155 0.0000000000 0.0000612081 + O #7 0.0000000000 0.0000000000 -0.0001224162 + + + Molecular gradient norm 0.117E-01 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8595.05/ 594.13 seconds. +--executable xvdint finished with status 0 in 594.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000181 + 0.000000000000000 0.004441750739852 -0.000000000000143 + 0.000000000000000 -0.004441750739852 -0.000000000000143 + -0.000069151312137 0.000000000000000 -0.000039924528768 + 0.000069151312137 0.000000000000000 -0.000039924528768 + 0.000000000000000 0.000000000000000 0.000079849056520 + 0.000000000000000 -0.003789089153895 0.000000000000037 + 0.000000000000000 0.003789089153895 0.000000000000037 + 0.000106015539984 0.000000000000000 0.000061208100597 + -0.000106015539984 0.000000000000000 0.000061208100597 + 0.000000000000000 0.000000000000000 -0.000122416200413 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.419696248483222 -0.004441750739852 + [rFeCE] 3.429911443035394 0.000079849057107 + [a90 ] 1.570796326794897 0.000000000000034 + [rFeCE] 3.429911443035394 0.000079849057107 + [a120 ] 2.094395102393195 0.000000000000206 + [dn90 ] -1.570796326794897 -0.000000000000016 + [rFeCE] 3.429911443035394 0.000079849057107 + [a120 ] 2.094395102393195 0.000000000000206 + [d90 ] 1.570796326794897 -0.000000000000229 + [rFeCA] 3.419696248483222 -0.004441750739852 + [a90 ] 1.570796326794897 0.000000000000034 + [dn90 ] -1.570796326794897 -0.000000000000016 + [rFeOA] 5.588592928638690 0.003789089153895 + [a90 ] 1.570796326794897 0.000000000000034 + [d90 ] 1.570796326794897 -0.000000000000229 + [rFeOA] 5.588592928638690 0.003789089153895 + [a90 ] 1.570796326794897 0.000000000000034 + [dn90 ] -1.570796326794897 -0.000000000000016 + [rFeOE] 5.600134637786732 -0.000122416200885 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.600134637786732 -0.000122416200885 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.600134637786732 -0.000122416200885 + [a90 ] 1.570796326794897 0.000000000000034 + [d0 ] -0.000000000000000 -0.000000000000000 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.182293 0.220620 -0.558121 -0.618722 + rFeCE 0.220620 1.406254 -0.649355 -0.851626 + rFeOA -0.558121 -0.649355 1.073794 0.140369 + rFeOE -0.618722 -0.851626 0.140369 1.341395 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.452099 0.492430 0.608611 0.427447 + rFeCE 0.511904 -0.471574 -0.411819 0.588199 + rFeOA 0.520209 0.531520 -0.534819 -0.401045 + rFeOE 0.512780 -0.502610 0.417092 -0.557202 + The eigenvalues of the Hessian matrix: + 0.08812 1.00010 1.09944 2.81607 + Gradients along Hessian eigenvectors: + -0.00009 -0.00020 -0.00683 -0.00463 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00450. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0044417507 0.0018896237 1.8096253140 1.8115149377 + rFeCE 0.0000798491 -0.0003555479 1.8150309621 1.8146754143 + rFeOA 0.0037890892 -0.0012511183 2.9573560043 2.9561048860 + rFeOE -0.0001224162 0.0006411138 2.9634636137 2.9641047275 +-------------------------------------------------------------------------- + Minimum force: 0.000079849 / RMS force: 0.002920090 + Updating structure... + Rotational constants (in cm-1): + 0.0268274468 0.0268274468 0.0312097773 + Rotational constants (in MHz): + 804.2667347060 804.2667347060 935.6457152335 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.42326712 0.00000000 + C 6 -2.96980857 -0.00000000 -1.71461978 + C 6 -0.00000000 0.00000000 3.42923955 + C 6 2.96980857 -0.00000000 -1.71461978 + C 6 -0.00000000 3.42326712 0.00000000 + O 8 0.00000000 -5.58622866 0.00000000 + O 8 -0.00000000 5.58622866 0.00000000 + O 8 -4.85090808 -0.00000000 -2.80067308 + O 8 -0.00000000 -0.00000000 5.60134617 + O 8 4.85090808 -0.00000000 -2.80067308 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.81151 0.00000 + C [ 3] 1.81468 2.56410 0.00000 + C [ 4] 1.81468 2.56410 3.14311 0.00000 + C [ 5] 1.81468 2.56410 3.14311 3.14311 0.00000 + C [ 6] 1.81151 3.62303 2.56410 2.56410 2.56410 + O [ 7] 2.95610 1.14459 3.46866 3.46866 3.46866 + O [ 8] 2.95610 4.76762 3.46866 3.46866 3.46866 + O [ 9] 2.96410 3.47383 1.14943 4.17826 4.17826 + O [10] 2.96410 3.47383 4.17826 1.14943 4.17826 + O [11] 2.96410 3.47383 4.17826 4.17826 1.14943 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76762 0.00000 + O [ 8] 1.14459 5.91221 0.00000 + O [ 9] 3.47383 4.18622 4.18622 0.00000 + O [10] 3.47383 4.18622 4.18622 5.13398 0.00000 + O [11] 3.47383 4.18622 4.18622 5.13398 5.13398 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0268274468 0.0312097773 0.0268274468 + Rotational constants (in MHz): + 804.2667347060 935.6457152335 804.2667347060 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.66/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4050.77/ 181.39 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4052.18/ 181.68 seconds. +--executable xvmol finished with status 0 in 181.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.90/ 0.08 seconds. +--executable xvmol2ja finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.146567282572505 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.144376314030978 0.6700165525D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.143281581395058 0.2712639978D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 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0.1464249255D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.142189219863667 0.6742239618D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.142189219817737 0.2752029237D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.142189219866395 0.1189101044D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.142189219822740 0.3906086583D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.142189219830925 0.1657012390D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.142189219849570 0.2813670852D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.142189219818192 0.7344183439D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.142189219826832 0.3473487808D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.142189219829106 0.3529251025D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.142189219835473 0.2608696237D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.142189219839111 0.4045966140D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.142189219844113 0.3413357197D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000597 + E(SCF)= -1826.142189219835018 0.3343525012D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3563842140 -7111.8687748860 A1' A1 (1) + 2 2 -31.9408086231 -869.1535895499 A1' A1 (1) + 3 225 -27.4254597416 -746.2846999496 A2'' B2 (3) + 4 3 -27.4150130499 -746.0004310167 E' A1 (1) + 5 135 -27.4150130499 -746.0004310166 E' B1 (2) + 6 226 -20.6809336078 -562.7568134708 E B2 (3) + 7 4 -20.6809333495 -562.7568064422 E A1 (1) + 8 5 -20.6578942130 -562.1298796671 A1 (1) + 9 136 -20.6578941897 -562.1298790338 B1 (2) + 10 6 -20.6578941897 -562.1298790338 A1 (1) + 11 227 -11.4020778435 -310.2663117571 E B2 (3) + 12 7 -11.4020773219 -310.2662975617 E A1 (1) + 13 8 -11.3880794732 -309.8853967339 A1 (1) + 14 9 -11.3880771169 -309.8853326174 A1 (1) + 15 137 -11.3880771169 -309.8853326174 B1 (2) + 16 10 -4.1346571347 -112.5097405190 A1' A1 (1) + 17 228 -2.7231737871 -74.1013259850 A2'' B2 (3) + 18 11 -2.7114803059 -73.7831301866 E' A1 (1) + 19 138 -2.7114803059 -73.7831301866 E' B1 (2) + 20 12 -1.5291756075 -41.6109837428 A1' A1 (1) + 21 229 -1.5290203178 -41.6067580952 A2'' B2 (3) + 22 13 -1.5056762510 -40.9715337411 A1' A1 (1) + 23 139 -1.5054563507 -40.9655499499 E' B1 (2) + 24 14 -1.5054563507 -40.9655499499 E' A1 (1) + 25 15 -0.8662680609 -23.5723523320 A1' A1 (1) + 26 230 -0.8264856126 -22.4898168784 A2'' B2 (3) + 27 140 -0.8075869418 -21.9755579032 E' B1 (2) + 28 16 -0.8075869418 -21.9755579032 E' A1 (1) + 29 17 -0.8069454890 -21.9581030833 A1' A1 (1) + 30 18 -0.7322718658 -19.9261304942 A1' A1 (1) + 31 315 -0.6747360583 -18.3605015758 E'' A2 (4) + 32 231 -0.6747360583 -18.3605015758 E'' B2 (3) + 33 141 -0.6703104542 -18.2400747661 E' B1 (2) + 34 19 -0.6703104542 -18.2400747661 E' A1 (1) + 35 232 -0.6702507650 -18.2384505404 A2'' B2 (3) + 36 20 -0.6488382602 -17.6557866616 E' A1 (1) + 37 142 -0.6488382602 -17.6557866616 E' B1 (2) + 38 143 -0.6373898967 -17.3442608531 A2' B1 (2) + 39 316 -0.6308409321 -17.1660544678 E'' A2 (4) + 40 233 -0.6308409321 -17.1660544678 E'' B2 (3) + 41 21 -0.6257109477 -17.0264604965 E' A1 (1) + 42 144 -0.6257109477 -17.0264604965 E' B1 (2) + 43 22 -0.6083366204 -16.5536810152 A1' A1 (1) + 44 234 -0.6031214594 -16.4117692674 A2'' B2 (3) + 45 235 -0.4819386596 -13.1142176411 E'' B2 (3) + 46 317 -0.4819386596 -13.1142176411 E'' A2 (4) + 47 145 -0.3497813437 -9.5180342495 E' B1 (2) + 48 23 -0.3497813437 -9.5180342495 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698364223 1.9003456621 A1' A1 (1) + 50 236 0.0947851113 2.5792340043 E'' B2 (3) + 51 318 0.0947851113 2.5792340043 E'' A2 (4) + 52 237 0.0992718525 2.7013244401 A2'' B2 (3) + 53 25 0.1026183253 2.7923865926 E' A1 (1) + 54 146 0.1026183253 2.7923865926 E' B1 (2) + 55 26 0.1332336133 3.6254709329 E' A1 (1) + 56 147 0.1332336133 3.6254709329 E' B1 (2) + 57 148 0.1384955717 3.7686561013 A2' B1 (2) + 58 238 0.1460439953 3.9740591494 A2'' B2 (3) + 59 27 0.1486314991 4.0444687086 E' A1 (1) + 60 149 0.1486314992 4.0444687105 E' B1 (2) + 61 319 0.2125467471 5.7836910258 E'' A2 (4) + 62 239 0.2125467471 5.7836910258 E'' B2 (3) + 63 28 0.2533208896 6.8932118507 A1' A1 (1) + 64 29 0.3279524053 8.9240386374 A1' A1 (1) + 65 30 0.3300208290 8.9803233086 E' A1 (1) + 66 150 0.3300208298 8.9803233301 E' B1 (2) + 67 31 0.3475583140 9.4575425364 A1' A1 (1) + 68 240 0.3915395214 10.6543320330 A2'' B2 (3) + 69 320 0.4085977114 11.1185089823 E'' A2 (4) + 70 241 0.4085977114 11.1185089824 E'' B2 (3) + 71 32 0.4159430712 11.3183863831 A1' A1 (1) + 72 321 0.4438812063 12.0786216895 E'' A2 (4) + 73 242 0.4438812063 12.0786216895 E'' B2 (3) + 74 33 0.4611357897 12.5481427728 E' A1 (1) + 75 151 0.4611357911 12.5481428118 E' B1 (2) + 76 34 0.4861354698 13.2284186529 E' A1 (1) + 77 152 0.4861354699 13.2284186553 E' B1 (2) + 78 243 0.5116956970 13.9239477963 A2'' B2 (3) + 79 153 0.5262549969 14.3201264875 A2' B1 (2) + 80 35 0.5565405058 15.1442370814 E' A1 (1) + 81 154 0.5565405058 15.1442370814 E' B1 (2) + 82 36 0.5889222569 16.0253893263 A1' A1 (1) + 83 244 0.6042799007 16.4432920598 E'' B2 (3) + 84 322 0.6042799007 16.4432920599 E'' A2 (4) + 85 37 0.6450281442 17.5521081356 A1' A1 (1) + 86 245 0.6485993190 17.6492847430 A2'' B2 (3) + 87 38 0.6677942030 18.1716040896 E' A1 (1) + 88 155 0.6677942057 18.1716041650 E' B1 (2) + 89 39 0.6937977950 18.8791978011 E' A1 (1) + 90 156 0.6937977950 18.8791978021 E' B1 (2) + 91 40 0.7111841036 19.3523033121 A1' A1 (1) + 92 246 0.7240999577 19.7037615684 A2'' B2 (3) + 93 247 0.7553340850 20.5536853830 A2'' B2 (3) + 94 41 0.7619557945 20.7338712573 E' A1 (1) + 95 157 0.7619557945 20.7338712574 E' B1 (2) + 96 42 0.7620784200 20.7372080683 A1' A1 (1) + 97 323 0.8180924486 22.2614272749 A1'' A2 (4) + 98 43 0.8404577900 22.8700191551 E' A1 (1) + 99 158 0.8404577900 22.8700191558 E' B1 (2) + 100 324 0.8464571500 23.0332700405 E'' A2 (4) + 101 248 0.8464571500 23.0332700405 E'' B2 (3) + 102 249 0.8695922858 23.6628090907 E'' B2 (3) + 103 325 0.8695922858 23.6628090908 E'' A2 (4) + 104 44 0.8888871488 24.1878490059 E' A1 (1) + 105 159 0.8888871490 24.1878490109 E' B1 (2) + 106 45 0.8930139597 24.3001452403 A1' A1 (1) + 107 160 0.9018196881 24.5397612907 A2' B1 (2) + 108 250 0.9172786544 24.9604211484 A2'' B2 (3) + 109 46 0.9442258995 25.6936929672 E' A1 (1) + 110 161 0.9442258996 25.6936929696 E' B1 (2) + 111 326 0.9782903512 26.6206338244 E'' A2 (4) + 112 251 0.9782903513 26.6206338244 E'' B2 (3) + 113 252 0.9941346651 27.0517795222 E'' B2 (3) + 114 327 0.9941346651 27.0517795222 E'' A2 (4) + 115 253 1.0674915095 29.0479207419 A2'' B2 (3) + 116 47 1.0786368825 29.3512017590 A1' A1 (1) + 117 48 1.0885002906 29.6195987381 E' A1 (1) + 118 162 1.0885002942 29.6195988372 E' B1 (2) + 119 49 1.1168485286 30.3909935107 E' A1 (1) + 120 163 1.1168485311 30.3909935794 E' B1 (2) + 121 254 1.1440080674 31.1300421355 E'' B2 (3) + 122 328 1.1440080674 31.1300421356 E'' A2 (4) + 123 164 1.1701571506 31.8415948625 A2' B1 (2) + 124 50 1.2010516774 32.6822776775 A1' A1 (1) + 125 51 1.2496480069 34.0046510312 E' A1 (1) + 126 165 1.2496480127 34.0046511899 E' B1 (2) + 127 52 1.2900855899 35.1050136063 A1' A1 (1) + 128 255 1.2948803490 35.2354856340 A2'' B2 (3) + 129 53 1.3327478082 36.2659115834 E' A1 (1) + 130 166 1.3327478112 36.2659116671 E' B1 (2) + 131 54 1.3599191165 37.0052804727 A1' A1 (1) + 132 256 1.4460742819 39.3496817097 E'' B2 (3) + 133 329 1.4460742819 39.3496817097 E'' A2 (4) + 134 55 1.4880623389 40.4922348278 E' A1 (1) + 135 167 1.4880623402 40.4922348633 E' B1 (2) + 136 257 1.4883701171 40.5006098979 A2'' B2 (3) + 137 56 1.5033460683 40.9081262473 A1' A1 (1) + 138 57 1.5645660756 42.5740073389 E' A1 (1) + 139 168 1.5645660757 42.5740073404 E' B1 (2) + 140 258 1.6132088014 43.8976431991 A2'' B2 (3) + 141 259 1.7174502319 46.7341967295 E'' B2 (3) + 142 330 1.7174502319 46.7341967295 E'' A2 (4) + 143 58 1.7535993900 47.7178653320 A1' A1 (1) + 144 59 1.7575086419 47.8242414839 E' A1 (1) + 145 169 1.7575086421 47.8242414879 E' B1 (2) + 146 331 1.7738537838 48.2690154068 A1'' A2 (4) + 147 260 1.8328847761 49.8753303698 E'' B2 (3) + 148 332 1.8328847761 49.8753303698 E'' A2 (4) + 149 261 1.8795706614 51.1457178940 E'' B2 (3) + 150 333 1.8795706614 51.1457178940 E'' A2 (4) + 151 60 1.8903527514 51.4391134799 E' A1 (1) + 152 170 1.8903527516 51.4391134846 E' B1 (2) + 153 61 1.9437848728 52.8930754198 A1' A1 (1) + 154 62 1.9552128548 53.2040466211 E' A1 (1) + 155 171 1.9552128551 53.2040466288 E' B1 (2) + 156 63 2.0421483042 55.5696804652 A1' A1 (1) + 157 172 2.1839221088 59.4275418170 A2' B1 (2) + 158 64 2.1893770308 59.5759777914 E' A1 (1) + 159 173 2.1893770311 59.5759778016 E' B1 (2) + 160 262 2.1934302373 59.6862711496 A2'' B2 (3) + 161 334 2.2202211391 60.4152886484 E'' A2 (4) + 162 263 2.2202211391 60.4152886484 E'' B2 (3) + 163 65 2.2939172691 62.4206622983 E' A1 (1) + 164 174 2.2939172692 62.4206623009 E' B1 (2) + 165 264 2.2944429479 62.4349667441 E'' B2 (3) + 166 335 2.2944429479 62.4349667441 E'' A2 (4) + 167 66 2.2973770483 62.5148076758 A1' A1 (1) + 168 265 2.3487443529 63.9125830963 A2'' B2 (3) + 169 266 2.3859995128 64.9263475341 E'' B2 (3) + 170 336 2.3859995128 64.9263475341 E'' A2 (4) + 171 175 2.3861486817 64.9304066280 A2' B1 (2) + 172 67 2.3978808182 65.2496542927 A1' A1 (1) + 173 68 2.4102610359 65.5865371412 E' A1 (1) + 174 176 2.4102610363 65.5865371536 E' B1 (2) + 175 267 2.4372735409 66.3215847733 A2'' B2 (3) + 176 268 2.5016798280 68.0741689425 E'' B2 (3) + 177 337 2.5016798280 68.0741689425 E'' A2 (4) + 178 69 2.5251347825 68.7124107032 E' A1 (1) + 179 177 2.5251347826 68.7124107050 E' B1 (2) + 180 70 2.5268460509 68.7589766846 A1' A1 (1) + 181 71 2.5431805074 69.2034598434 E' A1 (1) + 182 178 2.5431805075 69.2034598457 E' B1 (2) + 183 269 2.5507047064 69.4082037055 A2'' B2 (3) + 184 72 2.5900333439 70.4783903396 E' A1 (1) + 185 179 2.5900333444 70.4783903529 E' B1 (2) + 186 73 2.6298330050 71.5613941782 A1' A1 (1) + 187 270 2.7302915452 74.2950100311 E'' B2 (3) + 188 338 2.7302915452 74.2950100311 E'' A2 (4) + 189 180 2.7480732561 74.7788749827 A2' B1 (2) + 190 271 2.7720058699 75.4301145118 A2'' B2 (3) + 191 74 2.7908537557 75.9429915610 E' A1 (1) + 192 181 2.7908537569 75.9429915920 E' B1 (2) + 193 75 2.8079346107 76.4077852544 A1' A1 (1) + 194 339 2.8554422731 77.7005344711 A1'' A2 (4) + 195 182 2.8559551506 77.7144905756 A2' B1 (2) + 196 76 2.9035721297 79.0102144510 E' A1 (1) + 197 183 2.9035721301 79.0102144622 E' B1 (2) + 198 272 2.9191445478 79.4339614899 A2'' B2 (3) + 199 340 2.9224955441 79.5251467359 E'' A2 (4) + 200 273 2.9224955441 79.5251467359 E'' B2 (3) + 201 77 2.9265490496 79.6354482287 A1' A1 (1) + 202 184 2.9384408533 79.9590406586 A2' B1 (2) + 203 274 2.9834218696 81.1830363368 A2'' B2 (3) + 204 78 2.9837459892 81.1918560801 E' A1 (1) + 205 185 2.9837459893 81.1918560837 E' B1 (2) + 206 79 3.0793967272 83.7946449849 E' A1 (1) + 207 186 3.0793967276 83.7946449943 E' B1 (2) + 208 341 3.0994359669 84.3399404189 A1'' A2 (4) + 209 275 3.1204368534 84.9114035921 E'' B2 (3) + 210 342 3.1204368534 84.9114035921 E'' A2 (4) + 211 276 3.1701145257 86.2632017798 E'' B2 (3) + 212 343 3.1701145257 86.2632017798 E'' A2 (4) + 213 80 3.1753331641 86.4052081515 E' A1 (1) + 214 187 3.1753331641 86.4052081521 E' B1 (2) + 215 277 3.1866685986 86.7136610044 A2'' B2 (3) + 216 81 3.2220592612 87.6766898928 A1' A1 (1) + 217 344 3.2558098884 88.5950911510 A1'' A2 (4) + 218 345 3.3191061094 90.3174688875 E'' A2 (4) + 219 278 3.3191061094 90.3174688875 E'' B2 (3) + 220 82 3.3401751921 90.8907877764 A1' A1 (1) + 221 83 3.3474087154 91.0876219514 E' A1 (1) + 222 188 3.3474087155 91.0876219528 E' B1 (2) + 223 279 3.3640138612 91.5394709397 E'' B2 (3) + 224 346 3.3640138612 91.5394709397 E'' A2 (4) + 225 84 3.3756748783 91.8567833482 E' A1 (1) + 226 189 3.3756748785 91.8567833521 E' B1 (2) + 227 85 3.3835101192 92.0699910919 E' A1 (1) + 228 190 3.3835101212 92.0699911452 E' B1 (2) + 229 280 3.3940133089 92.3557974120 E'' B2 (3) + 230 347 3.3940133089 92.3557974120 E'' A2 (4) + 231 86 3.4615969268 94.1948411521 A1' A1 (1) + 232 191 3.4616430510 94.1960962556 A2' B1 (2) + 233 281 3.4843337806 94.8135423964 A2'' B2 (3) + 234 87 3.5298923733 96.0532547317 A1' A1 (1) + 235 282 3.5332093924 96.1435154085 E'' B2 (3) + 236 348 3.5332093924 96.1435154085 E'' A2 (4) + 237 88 3.6068834885 98.1482894856 E' A1 (1) + 238 192 3.6068834886 98.1482894863 E' B1 (2) + 239 89 3.7794942608 102.8452673877 E' A1 (1) + 240 193 3.7794942644 102.8452674853 E' B1 (2) + 241 283 3.7916987585 103.1773686542 A2'' B2 (3) + 242 90 3.8349919994 104.3554376322 A1' A1 (1) + 243 91 3.8688906967 105.2778680810 E' A1 (1) + 244 194 3.8688906978 105.2778681112 E' B1 (2) + 245 349 3.8736273556 105.4067591215 E'' A2 (4) + 246 284 3.8736273556 105.4067591215 E'' B2 (3) + 247 285 3.9160024021 106.5598427592 A2'' B2 (3) + 248 92 3.9927190812 108.6474097264 E' A1 (1) + 249 195 3.9927190812 108.6474097267 E' B1 (2) + 250 196 4.0508202795 110.2284237096 A2' B1 (2) + 251 93 4.0755161034 110.9004312419 E' A1 (1) + 252 197 4.0755161034 110.9004312424 E' B1 (2) + 253 286 4.0931927349 111.3814368384 E'' B2 (3) + 254 350 4.0931927349 111.3814368384 E'' A2 (4) + 255 287 4.1064083307 111.7410514829 A2'' B2 (3) + 256 94 4.1251611700 112.2513421848 A1' A1 (1) + 257 95 4.2875616534 116.6704840027 A1' A1 (1) + 258 288 4.6397065077 126.2528326453 E'' B2 (3) + 259 351 4.6397065077 126.2528326455 E'' A2 (4) + 260 96 4.6426662196 126.3333704998 E' A1 (1) + 261 198 4.6426662196 126.3333705003 E' B1 (2) + 262 289 4.6735162356 127.1728421126 A2'' B2 (3) + 263 97 4.6769328302 127.2658123777 E' A1 (1) + 264 199 4.6769328303 127.2658123809 E' B1 (2) + 265 352 4.6859826651 127.5120709058 E'' A2 (4) + 266 290 4.6859826651 127.5120709059 E'' B2 (3) + 267 200 4.7031526551 127.9792900867 A2' B1 (2) + 268 98 4.7782560471 130.0229572812 A1' A1 (1) + 269 291 4.9394431306 134.4090808091 A2'' B2 (3) + 270 99 4.9452586927 134.5673302989 A1' A1 (1) + 271 100 4.9819220313 135.5649904620 E' A1 (1) + 272 201 4.9819220327 135.5649905017 E' B1 (2) + 273 101 5.1135051088 139.1455480324 E' A1 (1) + 274 202 5.1135051092 139.1455480442 E' B1 (2) + 275 102 5.1211080472 139.3524345049 A1' A1 (1) + 276 103 5.3551474089 145.7209693059 A1' A1 (1) + 277 292 5.3985616888 146.9023319237 A2'' B2 (3) + 278 353 5.5051921193 149.8038934503 A1'' A2 (4) + 279 203 5.5053266109 149.8075531520 A2' B1 (2) + 280 104 5.5064751373 149.8388061438 A1' A1 (1) + 281 293 5.5070487554 149.8544150847 A2'' B2 (3) + 282 204 5.5246588120 150.3336090876 A2' B1 (2) + 283 354 5.5251329775 150.3465117861 E'' A2 (4) + 284 294 5.5251329775 150.3465117861 E'' B2 (3) + 285 105 5.5253893551 150.3534881765 E' A1 (1) + 286 205 5.5253893551 150.3534881766 E' B1 (2) + 287 295 5.5265487728 150.3850375361 A2'' B2 (3) + 288 296 5.6843673340 154.6794989124 E'' B2 (3) + 289 355 5.6843673340 154.6794989125 E'' A2 (4) + 290 106 5.8568059428 159.3717920077 E' A1 (1) + 291 206 5.8568059428 159.3717920087 E' B1 (2) + 292 356 5.8991015259 160.5227133359 A1'' A2 (4) + 293 297 5.9043308561 160.6650106459 E'' B2 (3) + 294 357 5.9043308561 160.6650106459 E'' A2 (4) + 295 107 5.9241200693 161.2035025134 A1' A1 (1) + 296 207 5.9246866938 161.2189211493 E' B1 (2) + 297 108 5.9246866938 161.2189211493 E' A1 (1) + 298 298 5.9724288584 162.5180514958 E'' B2 (3) + 299 358 5.9724288584 162.5180514958 E'' A2 (4) + 300 109 6.1784731305 168.1248011810 E' A1 (1) + 301 208 6.1784731305 168.1248011811 E' B1 (2) + 302 110 6.4183275417 174.6515715246 A1' A1 (1) + 303 299 6.7363468028 183.3053155654 E'' B2 (3) + 304 359 6.7363468028 183.3053155654 E'' A2 (4) + 305 111 6.7389468773 183.3760671914 E' A1 (1) + 306 209 6.7389468773 183.3760671914 E' B1 (2) + 307 300 6.7424037817 183.4701343409 E'' B2 (3) + 308 360 6.7424037817 183.4701343409 E'' A2 (4) + 309 361 6.7527120169 183.7506356822 A1'' A2 (4) + 310 301 6.7619242013 184.0013119643 E'' B2 (3) + 311 362 6.7619242013 184.0013119643 E'' A2 (4) + 312 112 6.7693382203 184.2030576778 E' A1 (1) + 313 210 6.7693382203 184.2030576778 E' B1 (2) + 314 113 6.7817660002 184.5412347613 A1' A1 (1) + 315 302 6.8055786420 185.1892096876 A2'' B2 (3) + 316 211 6.8323572103 185.9178915745 A2' B1 (2) + 317 114 6.8415453393 186.1679132753 E' A1 (1) + 318 212 6.8415453393 186.1679132761 E' B1 (2) + 319 115 6.8646692887 186.7971479281 E' A1 (1) + 320 213 6.8646692887 186.7971479281 E' B1 (2) + 321 116 6.9587252449 189.3565406132 A1' A1 (1) + 322 303 6.9704740714 189.6762424369 E'' B2 (3) + 323 363 6.9704740714 189.6762424369 E'' A2 (4) + 324 304 6.9809379932 189.9609802257 A2'' B2 (3) + 325 117 7.0192525620 191.0035726459 E' A1 (1) + 326 214 7.0192525621 191.0035726488 E' B1 (2) + 327 118 7.0910431769 192.9570945928 A1' A1 (1) + 328 305 7.2673562139 197.7548162410 E'' B2 (3) + 329 364 7.2673562139 197.7548162410 E'' A2 (4) + 330 119 7.2716231633 197.8709258374 E' A1 (1) + 331 215 7.2716231633 197.8709258380 E' B1 (2) + 332 306 7.2872215213 198.2953787359 A2'' B2 (3) + 333 365 7.2894609510 198.3563167183 E'' A2 (4) + 334 307 7.2894609510 198.3563167183 E'' B2 (3) + 335 120 7.2980647927 198.5904391510 E' A1 (1) + 336 216 7.2980647927 198.5904391514 E' B1 (2) + 337 217 7.2996083473 198.6324414072 A2' B1 (2) + 338 121 7.4614459531 203.0362665486 A1' A1 (1) + 339 308 7.5025106356 204.1536933679 A2'' B2 (3) + 340 122 7.5110413311 204.3858253933 E' A1 (1) + 341 218 7.5110413311 204.3858253941 E' B1 (2) + 342 123 7.5364019065 205.0759217335 A1' A1 (1) + 343 124 8.0478911871 218.9942526537 A1' A1 (1) + 344 125 8.2009046127 223.1579596441 E' A1 (1) + 345 219 8.2009046131 223.1579596528 E' B1 (2) + 346 126 8.2237127222 223.7785998555 A1' A1 (1) + 347 309 8.3527888867 227.2909408548 A2'' B2 (3) + 348 366 8.9662834468 243.9849765436 A1'' A2 (4) + 349 127 9.0704469630 246.8194099183 E' A1 (1) + 350 220 9.0704469630 246.8194099186 E' B1 (2) + 351 310 9.0987755922 247.5902711096 A2'' B2 (3) + 352 311 9.1434169810 248.8050250560 E'' B2 (3) + 353 367 9.1434169810 248.8050250560 E'' A2 (4) + 354 128 9.2300131814 251.1614274664 E' A1 (1) + 355 221 9.2300131816 251.1614274715 E' B1 (2) + 356 129 9.4610578084 257.4484713931 A1' A1 (1) + 357 312 9.6378687389 262.2597414131 E'' B2 (3) + 358 368 9.6378687389 262.2597414131 E'' A2 (4) + 359 222 9.8567781394 268.2165690391 A2' B1 (2) + 360 130 9.9817748876 271.6179034784 E' A1 (1) + 361 223 9.9817748877 271.6179034826 E' B1 (2) + 362 131 10.1916983350 277.3302108914 A1' A1 (1) + 363 313 10.2989244771 280.2479825529 A2'' B2 (3) + 364 132 14.6821166616 399.5207056019 A1' A1 (1) + 365 133 14.8274039527 403.4741737849 A1' A1 (1) + 366 134 14.8761747075 404.8012934912 E' A1 (1) + 367 224 14.8761747077 404.8012934954 E' B1 (2) + 368 314 15.0849864624 410.4833502122 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 142.31/ 66.55 seconds. +--executable xvscf finished with status 0 in 66.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50220740 AO integrals were read. + 44182473 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99187677 AO integrals were read. + 93484126 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191083858 AO integrals were read. + 182878322 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145983869 AO integrals were read. + 147360611 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5291756 1 176 2.7908538 2 + 2 -1.5056763 1 177 2.8559552 2 + 3 -1.5054564 1 178 2.9035721 2 + 4 -0.8662681 1 179 2.9384409 2 + 5 -0.8075869 1 180 2.9837460 2 + 6 -0.8069455 1 181 3.0793967 2 + 7 -0.7322719 1 182 3.1753332 2 + 8 -0.6703105 1 183 3.3474087 2 + 9 -0.6488383 1 184 3.3756749 2 + 10 -0.6257109 1 185 3.3835101 2 + 11 -0.6083366 1 186 3.4616431 2 + 12 -0.3497813 1 187 3.6068835 2 + 13 -1.5054564 2 188 3.7794943 2 + 14 -0.8075869 2 189 3.8688907 2 + 15 -0.6703105 2 190 3.9927191 2 + 16 -0.6488383 2 191 4.0508203 2 + 17 -0.6373899 2 192 4.0755161 2 + 18 -0.6257109 2 193 4.6426662 2 + 19 -0.3497813 2 194 4.6769328 2 + 20 -1.5290203 3 195 4.7031527 2 + 21 -0.8264856 3 196 4.9819220 2 + 22 -0.6747361 3 197 5.1135051 2 + 23 -0.6702508 3 198 5.5053266 2 + 24 -0.6308409 3 199 5.5246588 2 + 25 -0.6031215 3 200 5.5253894 2 + 26 -0.4819387 3 201 5.8568059 2 + 27 -0.6747361 4 202 5.9246867 2 + 28 -0.6308409 4 203 6.1784731 2 + 29 -0.4819387 4 204 6.7389469 2 + 30 0.0698364 1 205 6.7693382 2 + 31 0.1026183 1 206 6.8323572 2 + 32 0.1332336 1 207 6.8415453 2 + 33 0.1486315 1 208 6.8646693 2 + 34 0.2533209 1 209 7.0192526 2 + 35 0.3279524 1 210 7.2716232 2 + 36 0.3300208 1 211 7.2980648 2 + 37 0.3475583 1 212 7.2996083 2 + 38 0.4159431 1 213 7.5110413 2 + 39 0.4611358 1 214 8.2009046 2 + 40 0.4861355 1 215 9.0704470 2 + 41 0.5565405 1 216 9.2300132 2 + 42 0.5889223 1 217 9.8567781 2 + 43 0.6450281 1 218 9.9817749 2 + 44 0.6677942 1 219 14.8761747 2 + 45 0.6937978 1 220 0.0947851 3 + 46 0.7111841 1 221 0.0992719 3 + 47 0.7619558 1 222 0.1460440 3 + 48 0.7620784 1 223 0.2125467 3 + 49 0.8404578 1 224 0.3915395 3 + 50 0.8888871 1 225 0.4085977 3 + 51 0.8930140 1 226 0.4438812 3 + 52 0.9442259 1 227 0.5116957 3 + 53 1.0786369 1 228 0.6042799 3 + 54 1.0885003 1 229 0.6485993 3 + 55 1.1168485 1 230 0.7241000 3 + 56 1.2010517 1 231 0.7553341 3 + 57 1.2496480 1 232 0.8464572 3 + 58 1.2900856 1 233 0.8695923 3 + 59 1.3327478 1 234 0.9172787 3 + 60 1.3599191 1 235 0.9782904 3 + 61 1.4880623 1 236 0.9941347 3 + 62 1.5033461 1 237 1.0674915 3 + 63 1.5645661 1 238 1.1440081 3 + 64 1.7535994 1 239 1.2948803 3 + 65 1.7575086 1 240 1.4460743 3 + 66 1.8903528 1 241 1.4883701 3 + 67 1.9437849 1 242 1.6132088 3 + 68 1.9552129 1 243 1.7174502 3 + 69 2.0421483 1 244 1.8328848 3 + 70 2.1893770 1 245 1.8795707 3 + 71 2.2939173 1 246 2.1934302 3 + 72 2.2973770 1 247 2.2202211 3 + 73 2.3978808 1 248 2.2944429 3 + 74 2.4102610 1 249 2.3487444 3 + 75 2.5251348 1 250 2.3859995 3 + 76 2.5268461 1 251 2.4372735 3 + 77 2.5431805 1 252 2.5016798 3 + 78 2.5900333 1 253 2.5507047 3 + 79 2.6298330 1 254 2.7302915 3 + 80 2.7908538 1 255 2.7720059 3 + 81 2.8079346 1 256 2.9191445 3 + 82 2.9035721 1 257 2.9224955 3 + 83 2.9265490 1 258 2.9834219 3 + 84 2.9837460 1 259 3.1204369 3 + 85 3.0793967 1 260 3.1701145 3 + 86 3.1753332 1 261 3.1866686 3 + 87 3.2220593 1 262 3.3191061 3 + 88 3.3401752 1 263 3.3640139 3 + 89 3.3474087 1 264 3.3940133 3 + 90 3.3756749 1 265 3.4843338 3 + 91 3.3835101 1 266 3.5332094 3 + 92 3.4615969 1 267 3.7916988 3 + 93 3.5298924 1 268 3.8736274 3 + 94 3.6068835 1 269 3.9160024 3 + 95 3.7794943 1 270 4.0931927 3 + 96 3.8349920 1 271 4.1064083 3 + 97 3.8688907 1 272 4.6397065 3 + 98 3.9927191 1 273 4.6735162 3 + 99 4.0755161 1 274 4.6859827 3 + 100 4.1251612 1 275 4.9394431 3 + 101 4.2875617 1 276 5.3985617 3 + 102 4.6426662 1 277 5.5070488 3 + 103 4.6769328 1 278 5.5251330 3 + 104 4.7782560 1 279 5.5265488 3 + 105 4.9452587 1 280 5.6843673 3 + 106 4.9819220 1 281 5.9043309 3 + 107 5.1135051 1 282 5.9724289 3 + 108 5.1211080 1 283 6.7363468 3 + 109 5.3551474 1 284 6.7424038 3 + 110 5.5064751 1 285 6.7619242 3 + 111 5.5253894 1 286 6.8055786 3 + 112 5.8568059 1 287 6.9704741 3 + 113 5.9241201 1 288 6.9809380 3 + 114 5.9246867 1 289 7.2673562 3 + 115 6.1784731 1 290 7.2872215 3 + 116 6.4183275 1 291 7.2894610 3 + 117 6.7389469 1 292 7.5025106 3 + 118 6.7693382 1 293 8.3527889 3 + 119 6.7817660 1 294 9.0987756 3 + 120 6.8415453 1 295 9.1434170 3 + 121 6.8646693 1 296 9.6378687 3 + 122 6.9587252 1 297 10.2989245 3 + 123 7.0192526 1 298 15.0849865 3 + 124 7.0910432 1 299 0.0947851 4 + 125 7.2716232 1 300 0.2125467 4 + 126 7.2980648 1 301 0.4085977 4 + 127 7.4614460 1 302 0.4438812 4 + 128 7.5110413 1 303 0.6042799 4 + 129 7.5364019 1 304 0.8180924 4 + 130 8.0478912 1 305 0.8464572 4 + 131 8.2009046 1 306 0.8695923 4 + 132 8.2237127 1 307 0.9782904 4 + 133 9.0704470 1 308 0.9941347 4 + 134 9.2300132 1 309 1.1440081 4 + 135 9.4610578 1 310 1.4460743 4 + 136 9.9817749 1 311 1.7174502 4 + 137 10.1916983 1 312 1.7738538 4 + 138 14.6821167 1 313 1.8328848 4 + 139 14.8274040 1 314 1.8795707 4 + 140 14.8761747 1 315 2.2202211 4 + 141 0.1026183 2 316 2.2944429 4 + 142 0.1332336 2 317 2.3859995 4 + 143 0.1384956 2 318 2.5016798 4 + 144 0.1486315 2 319 2.7302915 4 + 145 0.3300208 2 320 2.8554423 4 + 146 0.4611358 2 321 2.9224955 4 + 147 0.4861355 2 322 3.0994360 4 + 148 0.5262550 2 323 3.1204369 4 + 149 0.5565405 2 324 3.1701145 4 + 150 0.6677942 2 325 3.2558099 4 + 151 0.6937978 2 326 3.3191061 4 + 152 0.7619558 2 327 3.3640139 4 + 153 0.8404578 2 328 3.3940133 4 + 154 0.8888871 2 329 3.5332094 4 + 155 0.9018197 2 330 3.8736274 4 + 156 0.9442259 2 331 4.0931927 4 + 157 1.0885003 2 332 4.6397065 4 + 158 1.1168485 2 333 4.6859827 4 + 159 1.1701572 2 334 5.5051921 4 + 160 1.2496480 2 335 5.5251330 4 + 161 1.3327478 2 336 5.6843673 4 + 162 1.4880623 2 337 5.8991015 4 + 163 1.5645661 2 338 5.9043309 4 + 164 1.7575086 2 339 5.9724289 4 + 165 1.8903528 2 340 6.7363468 4 + 166 1.9552129 2 341 6.7424038 4 + 167 2.1839221 2 342 6.7527120 4 + 168 2.1893770 2 343 6.7619242 4 + 169 2.2939173 2 344 6.9704741 4 + 170 2.3861487 2 345 7.2673562 4 + 171 2.4102610 2 346 7.2894610 4 + 172 2.5251348 2 347 8.9662834 4 + 173 2.5431805 2 348 9.1434170 4 + 174 2.5900333 2 349 9.6378687 4 + 175 2.7480733 2 +------------------------------------------------------------------------ + -1.5291756075446705 -1.5056762509583623 -1.5054563506650893 -0.86626806088923769 -0.80758694183722479 -0.80694548897231733 -0.73227186583321169 -0.67031045419289748 -0.64883826015435320 -0.62571094773954961 -0.60833662044706649 -0.34978134369531400 -1.5054563506653249 -0.80758694183729451 -0.67031045419292734 -0.64883826015418300 -0.63738989665279244 -0.62571094773939817 -0.34978134369537300 -1.5290203178406809 -0.82648561257797581 -0.67473605828644645 -0.67025076499453906 -0.63084093209866143 -0.60312145936060080 -0.48193865957788534 -0.67473605828660488 -0.63084093209874892 -0.48193865957767512 6.9836422286345609E-002 0.10261832526166303 0.13323361328756864 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9.9817748875799239 10.191698335020655 14.682116661583882 14.827403952749771 14.876174707500509 0.10261832526317936 0.13323361328789010 0.13849557172145952 0.14863149921734403 0.33002082981611208 0.46113579112483682 0.48613546988366846 0.52625499692641731 0.55654050581777048 0.66779420574986126 0.69379779501179795 0.76195579448002537 0.84045779002008747 0.88888714900431465 0.90181968810348978 0.94422589957645409 1.0885002942267374 1.1168485310954761 1.1701571505737525 1.2496480127454530 1.3327478112394899 1.4880623402389050 1.5645660756945101 1.7575086420613404 1.8903527515848055 1.9552128551008210 2.1839221087536127 2.1893770311432172 2.2939172692296137 2.3861486817321809 2.4102610363285373 2.5251347825649049 2.5431805075251845 2.5900333443874533 2.7480732560880785 2.7908537568863081 2.8559551505773517 2.9035721301199962 2.9384408533467936 2.9837459893225717 3.0793967275591898 3.1753331641376703 3.3474087154577226 3.3756748784824704 3.3835101211811911 3.4616430510329614 3.6068834885569117 3.7794942643503431 3.8688906978246305 3.9927190811877007 4.0508202794880068 4.0755161033955742 4.6426662196211987 4.6769328302828912 4.7031526551025369 4.9819220327356639 5.1135051091976944 5.5053266109199628 5.5246588120012969 5.5253893551241777 5.8568059427910324 5.9246866937780061 6.1784731305180891 6.7389468773359837 6.7693382203351256 6.8323572102716978 6.8415453392958794 6.8646692886674572 7.0192525621008075 7.2716231633429036 7.2980647926712932 7.2996083472623017 7.5110413311116950 8.2009046130600129 9.0704469629634534 9.2300131815980464 9.8567781393700447 9.9817748877331489 14.876174707655517 9.4785111304668726E-002 9.9271852532632029E-002 0.14604399530022061 0.21254674710054178 0.39153952139594522 0.40859771144003798 0.44388120632898403 0.51169569703875961 0.60427990073627058 0.64859931902770174 0.72409995768176372 0.75533408503570920 0.84645715000786803 0.86959228580598336 0.91727865435890521 0.97829035125040664 0.99413466506068571 1.0674915095252966 1.1440080674290338 1.2948803490090077 1.4460742819000152 1.4883701171135646 1.6132088013971468 1.7174502318568228 1.8328847760741347 1.8795706613722996 2.1934302373474073 2.2202211390828102 2.2944429478751789 2.3487443529338843 2.3859995127650215 2.4372735409432438 2.5016798279530228 2.5507047063791415 2.7302915452313608 2.7720058698584991 2.9191445477876323 2.9224955441205842 2.9834218695696086 3.1204368533535791 3.1701145256654413 3.1866685985689425 3.3191061093754919 3.3640138611881767 3.3940133088567332 3.4843337805609895 3.5332093923791756 3.7916987584770037 3.8736273555817000 3.9160024021113942 4.0931927348613373 4.1064083306735562 4.6397065077297848 4.6735162355827242 4.6859826651027099 4.9394431305940847 5.3985616888441008 5.5070487553646670 5.5251329774773081 5.5265487728222391 5.6843673340172396 5.9043308561045098 5.9724288584239345 6.7363468027633955 6.7424037816802507 6.7619242013344616 6.8055786420485092 6.9704740714096589 6.9809379932414535 7.2673562139057992 7.2872215212669680 7.2894609510498727 7.5025106356014586 8.3527888866836530 9.0987755921879181 9.1434169809977668 9.6378687389004156 10.298924477059332 15.084986462399616 9.4785111304819800E-002 0.21254674710021254 0.40859771143962337 0.44388120632858741 0.60427990073864901 0.81809244857677266 0.84645715000698663 0.86959228580627945 0.97829035124949526 0.99413466506236148 1.1440080674331654 1.4460742819020016 1.7174502318574307 1.7738537838109112 1.8328847760744900 1.8795706613728336 2.2202211390823150 2.2944429478769099 2.3859995127658884 2.5016798279545598 2.7302915452323893 2.8554422731436340 2.9224955441205469 3.0994359668937079 3.1204368533537017 3.1701145256655243 3.2558098884091264 3.3191061093754204 3.3640138611885613 3.3940133088572417 3.5332093923791823 3.8736273555815681 4.0931927348621135 4.6397065077383770 4.6859826651012630 5.5051921193490214 5.5251329774768063 5.6843673340228582 5.8991015258685024 5.9043308561045622 5.9724288584253582 6.7363468027638058 6.7424037816808822 6.7527120169190988 6.7619242013351366 6.9704740714103872 7.2673562139060843 7.2894609510485839 8.9662834467873225 9.1434169809977828 9.6378687389006963 + @CHECKOUT-I, Total execution time (CPU/WALL): 1637.45/ 304.65 seconds. +--executable xvtran finished with status 0 in 304.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330706626 + PPPH 119671339 + PPHH 10839664 + PHPH 5639488 + PHHH 1023761 + HHHH 24654 + + TOTAL 467905532 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.142189219835 a.u. + E2(AA) = -0.383940447219 a.u. + E2(AB) = -1.796398842526 a.u. + E2(TOT) = -2.564279736964 a.u. + Total MP2 energy = -1828.706468956799 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 144 144]-0.07501 [ 12 12 33 33]-0.07501 [ 29 29 299 299]-0.07063 +[ 26 26 220 220]-0.07063 [ 29 26 299 220]-0.06056 [ 26 29 220 299]-0.06056 +[ 26 19 220 144]-0.05840 [ 19 26 144 220]-0.05840 [ 12 29 33 299]-0.05840 +[ 29 12 299 33]-0.05840 [ 29 19 299 144]-0.05358 [ 19 29 144 299]-0.05358 +[ 26 12 220 33]-0.05358 [ 12 26 33 220]-0.05358 [ 19 12 144 33]-0.05146 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7847896563. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 85.69/ 68.75 seconds. +--executable xintprc finished with status 0 in 69.30 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.564279736964 a.u. + The total correlation energy is -2.047206180975 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12614021E+00. + Largest element of DIIS residual : -0.12614021E+00. + The total correlation energy is -2.513049365348 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13287719E+00. + Largest element of DIIS residual : -0.35357386E-01. + The total correlation energy is -2.305882717932 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.50708331E-01. + Largest element of DIIS residual : -0.20188008E-01. + The total correlation energy is -2.308770913739 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15061903E-01. + Largest element of DIIS residual : -0.90918746E-02. + The total correlation energy is -2.333303581798 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43123967E-02. + Largest element of DIIS residual : -0.42427091E-02. + The total correlation energy is -2.334412302745 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35022947E-02. + Largest element of DIIS residual : -0.23660482E-02. + The total correlation energy is -2.333488806061 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16277570E-02. + Largest element of DIIS residual : -0.76737232E-03. + The total correlation energy is -2.334565892708 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56617327E-03. + Largest element of DIIS residual : -0.36970597E-03. + The total correlation energy is -2.334338089186 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14789718E-03. + Largest element of DIIS residual : 0.13198562E-03. + The total correlation energy is -2.334223356148 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19040110E-03. + Largest element of DIIS residual : -0.75411566E-04. + The total correlation energy is -2.334284413338 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.72633244E-04. + Largest element of DIIS residual : 0.51538003E-04. + The total correlation energy is -2.334260651250 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35586038E-04. + Largest element of DIIS residual : 0.25130304E-04. + The total correlation energy is -2.334276093691 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15248134E-04. + Largest element of DIIS residual : -0.15071593E-04. + The total correlation energy is -2.334279146047 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13748690E-04. + Largest element of DIIS residual : 0.55927770E-05. + The total correlation energy is -2.334276041329 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.61756781E-05. + Largest element of DIIS residual : -0.22310111E-05. + The total correlation energy is -2.334277450872 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.31133445E-05. + Largest element of DIIS residual : -0.16864301E-05. + The total correlation energy is -2.334278413790 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15451358E-05. + Largest element of DIIS residual : -0.61744652E-06. + The total correlation energy is -2.334277784192 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64340410E-06. + Largest element of DIIS residual : -0.53736980E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.334278082606 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 299 ]-0.12059 [ 26 220 ]-0.12059 [ 11 34 ]-0.11037 +[ 11 35 ]-0.08194 [ 27 299 ]-0.06419 [ 22 220 ]-0.06419 +[ 11 38 ] 0.05779 [ 11 37 ] 0.04871 [ 17 143 ] 0.04628 +[ 11 51 ]-0.04124 [ 15 142 ] 0.03856 [ 8 32 ] 0.03856 +[ 16 144 ]-0.03555 [ 9 33 ]-0.03555 [ 24 223 ] 0.03320 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.2980103092. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 299 299]-0.05803 [ 26 26 220 220]-0.05803 [ 19 19 144 144]-0.05261 +[ 12 12 33 33]-0.05261 [ 29 26 299 220]-0.03966 [ 26 29 220 299]-0.03966 +[ 26 19 220 144]-0.03394 [ 19 26 144 220]-0.03394 [ 29 12 299 33]-0.03394 +[ 12 29 33 299]-0.03394 [ 29 11 299 34] 0.03203 [ 11 29 34 299] 0.03203 +[ 26 11 220 34] 0.03203 [ 11 26 34 220] 0.03203 [ 29 19 299 144]-0.02859 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7467002720. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.564279736964 -1828.706468956799 DIIS + 1 -2.047206180975 -1828.189395400810 DIIS + 2 -2.513049365348 -1828.655238585183 DIIS + 3 -2.305882717932 -1828.448071937767 DIIS + 4 -2.308770913739 -1828.450960133574 DIIS + 5 -2.333303581798 -1828.475492801633 DIIS + 6 -2.334412302745 -1828.476601522580 DIIS + 7 -2.333488806061 -1828.475678025896 DIIS + 8 -2.334565892708 -1828.476755112544 DIIS + 9 -2.334338089186 -1828.476527309021 DIIS + 10 -2.334223356148 -1828.476412575983 DIIS + 11 -2.334284413338 -1828.476473633173 DIIS + 12 -2.334260651250 -1828.476449871085 DIIS + 13 -2.334276093691 -1828.476465313526 DIIS + 14 -2.334279146047 -1828.476468365882 DIIS + 15 -2.334276041329 -1828.476465261165 DIIS + 16 -2.334277450872 -1828.476466670707 DIIS + 17 -2.334278413790 -1828.476467633625 DIIS + 18 -2.334278082606 -1828.476467302441 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476467302441 + E(CCSD + T(CCSD)) = -1828.670646205246 + E(CCSD(T)) = -1828.635304643196 + @CHECKOUT-I, Total execution time (CPU/WALL): 472096.90/ 17169.57 seconds. +--executable xvcc finished with status 0 in 17169.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.71629412E-01. + Largest element of DIIS residual : 0.71629412E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.69949919E-01. + Largest element of DIIS residual : 0.80017736E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10360949E-01. + Largest element of DIIS residual : 0.28325320E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20065958E-02. + Largest element of DIIS residual : -0.15803367E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13440504E-02. + Largest element of DIIS residual : 0.64256796E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.59194049E-03. + Largest element of DIIS residual : -0.49769974E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30494376E-03. + Largest element of DIIS residual : 0.24095158E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18446349E-03. + Largest element of DIIS residual : -0.11812578E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96893714E-04. + Largest element of DIIS residual : 0.75890115E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.46195340E-04. + Largest element of DIIS residual : -0.22437522E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23752741E-04. + Largest element of DIIS residual : -0.98108466E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91749986E-05. + Largest element of DIIS residual : 0.37473162E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27139483E-05. + Largest element of DIIS residual : -0.28843244E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17570490E-05. + Largest element of DIIS residual : 0.12839610E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13699455E-05. + Largest element of DIIS residual : -0.13389446E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.70578042E-06. + Largest element of DIIS residual : -0.54137629E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9971.70/ 549.97 seconds. +--executable xlambda finished with status 0 in 550.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.142189219835018 0.0000000000D+00 + + + calling reload -8868713953609 -8868713953977 -8868713799465 -8868713664041 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000597 + E(SCF)= -1826.142189219835018 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3563842140 -7111.8687748860 A1' A1 (1) + 2 2 -31.9408086231 -869.1535895499 A1' A1 (1) + 3 225 -27.4254597416 -746.2846999496 A2'' B2 (3) + 4 3 -27.4150130499 -746.0004310167 E' A1 (1) + 5 135 -27.4150130499 -746.0004310166 E' B1 (2) + 6 226 -20.6809336078 -562.7568134708 E B2 (3) + 7 4 -20.6809333495 -562.7568064422 E A1 (1) + 8 5 -20.6578942130 -562.1298796671 A1 (1) + 9 136 -20.6578941897 -562.1298790338 B1 (2) + 10 6 -20.6578941897 -562.1298790338 A1 (1) + 11 227 -11.4020778435 -310.2663117571 E B2 (3) + 12 7 -11.4020773219 -310.2662975617 E A1 (1) + 13 8 -11.3880794732 -309.8853967339 A1 (1) + 14 9 -11.3880771169 -309.8853326174 A1 (1) + 15 137 -11.3880771169 -309.8853326174 B1 (2) + 16 10 -4.1346571347 -112.5097405190 A1' A1 (1) + 17 228 -2.7231737871 -74.1013259850 A2'' B2 (3) + 18 11 -2.7114803059 -73.7831301866 E' A1 (1) + 19 138 -2.7114803059 -73.7831301866 E' B1 (2) + 20 12 -1.5291756075 -41.6109837428 A1' A1 (1) + 21 229 -1.5290203178 -41.6067580952 A2'' B2 (3) + 22 13 -1.5056762510 -40.9715337411 A1' A1 (1) + 23 139 -1.5054563507 -40.9655499499 E' B1 (2) + 24 14 -1.5054563507 -40.9655499499 E' A1 (1) + 25 15 -0.8662680609 -23.5723523320 A1' A1 (1) + 26 230 -0.8264856126 -22.4898168784 A2'' B2 (3) + 27 140 -0.8075869418 -21.9755579032 E' B1 (2) + 28 16 -0.8075869418 -21.9755579032 E' A1 (1) + 29 17 -0.8069454890 -21.9581030833 A1' A1 (1) + 30 18 -0.7322718658 -19.9261304942 A1' A1 (1) + 31 315 -0.6747360583 -18.3605015758 E'' A2 (4) + 32 231 -0.6747360583 -18.3605015758 E'' B2 (3) + 33 141 -0.6703104542 -18.2400747661 E' B1 (2) + 34 19 -0.6703104542 -18.2400747661 E' A1 (1) + 35 232 -0.6702507650 -18.2384505404 A2'' B2 (3) + 36 20 -0.6488382602 -17.6557866616 E' A1 (1) + 37 142 -0.6488382602 -17.6557866616 E' B1 (2) + 38 143 -0.6373898967 -17.3442608531 A2' B1 (2) + 39 316 -0.6308409321 -17.1660544678 E'' A2 (4) + 40 233 -0.6308409321 -17.1660544678 E'' B2 (3) + 41 21 -0.6257109477 -17.0264604965 E' A1 (1) + 42 144 -0.6257109477 -17.0264604965 E' B1 (2) + 43 22 -0.6083366204 -16.5536810152 A1' A1 (1) + 44 234 -0.6031214594 -16.4117692674 A2'' B2 (3) + 45 235 -0.4819386596 -13.1142176411 E'' B2 (3) + 46 317 -0.4819386596 -13.1142176411 E'' A2 (4) + 47 145 -0.3497813437 -9.5180342495 E' B1 (2) + 48 23 -0.3497813437 -9.5180342495 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698364223 1.9003456621 A1' A1 (1) + 50 236 0.0947851113 2.5792340043 E'' B2 (3) + 51 318 0.0947851113 2.5792340043 E'' A2 (4) + 52 237 0.0992718525 2.7013244401 A2'' B2 (3) + 53 25 0.1026183253 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183.3760671914 E' A1 (1) + 306 209 6.7389468773 183.3760671914 E' B1 (2) + 307 300 6.7424037817 183.4701343409 E'' B2 (3) + 308 360 6.7424037817 183.4701343409 E'' A2 (4) + 309 361 6.7527120169 183.7506356822 A1'' A2 (4) + 310 301 6.7619242013 184.0013119643 E'' B2 (3) + 311 362 6.7619242013 184.0013119643 E'' A2 (4) + 312 112 6.7693382203 184.2030576778 E' A1 (1) + 313 210 6.7693382203 184.2030576778 E' B1 (2) + 314 113 6.7817660002 184.5412347613 A1' A1 (1) + 315 302 6.8055786420 185.1892096876 A2'' B2 (3) + 316 211 6.8323572103 185.9178915745 A2' B1 (2) + 317 114 6.8415453393 186.1679132753 E' A1 (1) + 318 212 6.8415453393 186.1679132761 E' B1 (2) + 319 115 6.8646692887 186.7971479281 E' A1 (1) + 320 213 6.8646692887 186.7971479281 E' B1 (2) + 321 116 6.9587252449 189.3565406132 A1' A1 (1) + 322 303 6.9704740714 189.6762424369 E'' B2 (3) + 323 363 6.9704740714 189.6762424369 E'' A2 (4) + 324 304 6.9809379932 189.9609802257 A2'' B2 (3) + 325 117 7.0192525620 191.0035726459 E' A1 (1) + 326 214 7.0192525621 191.0035726488 E' B1 (2) + 327 118 7.0910431769 192.9570945928 A1' A1 (1) + 328 305 7.2673562139 197.7548162410 E'' B2 (3) + 329 364 7.2673562139 197.7548162410 E'' A2 (4) + 330 119 7.2716231633 197.8709258374 E' A1 (1) + 331 215 7.2716231633 197.8709258380 E' B1 (2) + 332 306 7.2872215213 198.2953787359 A2'' B2 (3) + 333 365 7.2894609510 198.3563167183 E'' A2 (4) + 334 307 7.2894609510 198.3563167183 E'' B2 (3) + 335 120 7.2980647927 198.5904391510 E' A1 (1) + 336 216 7.2980647927 198.5904391514 E' B1 (2) + 337 217 7.2996083473 198.6324414072 A2' B1 (2) + 338 121 7.4614459531 203.0362665486 A1' A1 (1) + 339 308 7.5025106356 204.1536933679 A2'' B2 (3) + 340 122 7.5110413311 204.3858253933 E' A1 (1) + 341 218 7.5110413311 204.3858253941 E' B1 (2) + 342 123 7.5364019065 205.0759217335 A1' A1 (1) + 343 124 8.0478911871 218.9942526537 A1' A1 (1) + 344 125 8.2009046127 223.1579596441 E' A1 (1) + 345 219 8.2009046131 223.1579596528 E' B1 (2) + 346 126 8.2237127222 223.7785998555 A1' A1 (1) + 347 309 8.3527888867 227.2909408548 A2'' B2 (3) + 348 366 8.9662834468 243.9849765436 A1'' A2 (4) + 349 127 9.0704469630 246.8194099183 E' A1 (1) + 350 220 9.0704469630 246.8194099186 E' B1 (2) + 351 310 9.0987755922 247.5902711096 A2'' B2 (3) + 352 311 9.1434169810 248.8050250560 E'' B2 (3) + 353 367 9.1434169810 248.8050250560 E'' A2 (4) + 354 128 9.2300131814 251.1614274664 E' A1 (1) + 355 221 9.2300131816 251.1614274715 E' B1 (2) + 356 129 9.4610578084 257.4484713931 A1' A1 (1) + 357 312 9.6378687389 262.2597414131 E'' B2 (3) + 358 368 9.6378687389 262.2597414131 E'' A2 (4) + 359 222 9.8567781394 268.2165690391 A2' B1 (2) + 360 130 9.9817748876 271.6179034784 E' A1 (1) + 361 223 9.9817748877 271.6179034826 E' B1 (2) + 362 131 10.1916983350 277.3302108914 A1' A1 (1) + 363 313 10.2989244771 280.2479825529 A2'' B2 (3) + 364 132 14.6821166616 399.5207056019 A1' A1 (1) + 365 133 14.8274039527 403.4741737849 A1' A1 (1) + 366 134 14.8761747075 404.8012934912 E' A1 (1) + 367 224 14.8761747077 404.8012934954 E' B1 (2) + 368 314 15.0849864624 410.4833502122 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 22.89/ 6.32 seconds. +--executable xvscf finished with status 0 in 6.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50220740 AO integrals were read. + 58767940 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99187677 AO integrals were read. + 116402712 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191083858 AO integrals were read. + 227984257 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145983869 AO integrals were read. + 175759544 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3563842 1 185 1.9552129 2 + 2 -31.9408086 1 186 2.1839221 2 + 3 -27.4150130 1 187 2.1893770 2 + 4 -20.6809333 1 188 2.2939173 2 + 5 -20.6578942 1 189 2.3861487 2 + 6 -20.6578942 1 190 2.4102610 2 + 7 -11.4020773 1 191 2.5251348 2 + 8 -11.3880795 1 192 2.5431805 2 + 9 -11.3880771 1 193 2.5900333 2 + 10 -4.1346571 1 194 2.7480733 2 + 11 -2.7114803 1 195 2.7908538 2 + 12 -1.5291756 1 196 2.8559552 2 + 13 -1.5056763 1 197 2.9035721 2 + 14 -1.5054564 1 198 2.9384409 2 + 15 -0.8662681 1 199 2.9837460 2 + 16 -0.8075869 1 200 3.0793967 2 + 17 -0.8069455 1 201 3.1753332 2 + 18 -0.7322719 1 202 3.3474087 2 + 19 -0.6703105 1 203 3.3756749 2 + 20 -0.6488383 1 204 3.3835101 2 + 21 -0.6257109 1 205 3.4616431 2 + 22 -0.6083366 1 206 3.6068835 2 + 23 -0.3497813 1 207 3.7794943 2 + 24 -27.4150130 2 208 3.8688907 2 + 25 -20.6578942 2 209 3.9927191 2 + 26 -11.3880771 2 210 4.0508203 2 + 27 -2.7114803 2 211 4.0755161 2 + 28 -1.5054564 2 212 4.6426662 2 + 29 -0.8075869 2 213 4.6769328 2 + 30 -0.6703105 2 214 4.7031527 2 + 31 -0.6488383 2 215 4.9819220 2 + 32 -0.6373899 2 216 5.1135051 2 + 33 -0.6257109 2 217 5.5053266 2 + 34 -0.3497813 2 218 5.5246588 2 + 35 -27.4254597 3 219 5.5253894 2 + 36 -20.6809336 3 220 5.8568059 2 + 37 -11.4020778 3 221 5.9246867 2 + 38 -2.7231738 3 222 6.1784731 2 + 39 -1.5290203 3 223 6.7389469 2 + 40 -0.8264856 3 224 6.7693382 2 + 41 -0.6747361 3 225 6.8323572 2 + 42 -0.6702508 3 226 6.8415453 2 + 43 -0.6308409 3 227 6.8646693 2 + 44 -0.6031215 3 228 7.0192526 2 + 45 -0.4819387 3 229 7.2716232 2 + 46 -0.6747361 4 230 7.2980648 2 + 47 -0.6308409 4 231 7.2996083 2 + 48 -0.4819387 4 232 7.5110413 2 + 49 0.0698364 1 233 8.2009046 2 + 50 0.1026183 1 234 9.0704470 2 + 51 0.1332336 1 235 9.2300132 2 + 52 0.1486315 1 236 9.8567781 2 + 53 0.2533209 1 237 9.9817749 2 + 54 0.3279524 1 238 14.8761747 2 + 55 0.3300208 1 239 0.0947851 3 + 56 0.3475583 1 240 0.0992719 3 + 57 0.4159431 1 241 0.1460440 3 + 58 0.4611358 1 242 0.2125467 3 + 59 0.4861355 1 243 0.3915395 3 + 60 0.5565405 1 244 0.4085977 3 + 61 0.5889223 1 245 0.4438812 3 + 62 0.6450281 1 246 0.5116957 3 + 63 0.6677942 1 247 0.6042799 3 + 64 0.6937978 1 248 0.6485993 3 + 65 0.7111841 1 249 0.7241000 3 + 66 0.7619558 1 250 0.7553341 3 + 67 0.7620784 1 251 0.8464572 3 + 68 0.8404578 1 252 0.8695923 3 + 69 0.8888871 1 253 0.9172787 3 + 70 0.8930140 1 254 0.9782904 3 + 71 0.9442259 1 255 0.9941347 3 + 72 1.0786369 1 256 1.0674915 3 + 73 1.0885003 1 257 1.1440081 3 + 74 1.1168485 1 258 1.2948803 3 + 75 1.2010517 1 259 1.4460743 3 + 76 1.2496480 1 260 1.4883701 3 + 77 1.2900856 1 261 1.6132088 3 + 78 1.3327478 1 262 1.7174502 3 + 79 1.3599191 1 263 1.8328848 3 + 80 1.4880623 1 264 1.8795707 3 + 81 1.5033461 1 265 2.1934302 3 + 82 1.5645661 1 266 2.2202211 3 + 83 1.7535994 1 267 2.2944429 3 + 84 1.7575086 1 268 2.3487444 3 + 85 1.8903528 1 269 2.3859995 3 + 86 1.9437849 1 270 2.4372735 3 + 87 1.9552129 1 271 2.5016798 3 + 88 2.0421483 1 272 2.5507047 3 + 89 2.1893770 1 273 2.7302915 3 + 90 2.2939173 1 274 2.7720059 3 + 91 2.2973770 1 275 2.9191445 3 + 92 2.3978808 1 276 2.9224955 3 + 93 2.4102610 1 277 2.9834219 3 + 94 2.5251348 1 278 3.1204369 3 + 95 2.5268461 1 279 3.1701145 3 + 96 2.5431805 1 280 3.1866686 3 + 97 2.5900333 1 281 3.3191061 3 + 98 2.6298330 1 282 3.3640139 3 + 99 2.7908538 1 283 3.3940133 3 + 100 2.8079346 1 284 3.4843338 3 + 101 2.9035721 1 285 3.5332094 3 + 102 2.9265490 1 286 3.7916988 3 + 103 2.9837460 1 287 3.8736274 3 + 104 3.0793967 1 288 3.9160024 3 + 105 3.1753332 1 289 4.0931927 3 + 106 3.2220593 1 290 4.1064083 3 + 107 3.3401752 1 291 4.6397065 3 + 108 3.3474087 1 292 4.6735162 3 + 109 3.3756749 1 293 4.6859827 3 + 110 3.3835101 1 294 4.9394431 3 + 111 3.4615969 1 295 5.3985617 3 + 112 3.5298924 1 296 5.5070488 3 + 113 3.6068835 1 297 5.5251330 3 + 114 3.7794943 1 298 5.5265488 3 + 115 3.8349920 1 299 5.6843673 3 + 116 3.8688907 1 300 5.9043309 3 + 117 3.9927191 1 301 5.9724289 3 + 118 4.0755161 1 302 6.7363468 3 + 119 4.1251612 1 303 6.7424038 3 + 120 4.2875617 1 304 6.7619242 3 + 121 4.6426662 1 305 6.8055786 3 + 122 4.6769328 1 306 6.9704741 3 + 123 4.7782560 1 307 6.9809380 3 + 124 4.9452587 1 308 7.2673562 3 + 125 4.9819220 1 309 7.2872215 3 + 126 5.1135051 1 310 7.2894610 3 + 127 5.1211080 1 311 7.5025106 3 + 128 5.3551474 1 312 8.3527889 3 + 129 5.5064751 1 313 9.0987756 3 + 130 5.5253894 1 314 9.1434170 3 + 131 5.8568059 1 315 9.6378687 3 + 132 5.9241201 1 316 10.2989245 3 + 133 5.9246867 1 317 15.0849865 3 + 134 6.1784731 1 318 0.0947851 4 + 135 6.4183275 1 319 0.2125467 4 + 136 6.7389469 1 320 0.4085977 4 + 137 6.7693382 1 321 0.4438812 4 + 138 6.7817660 1 322 0.6042799 4 + 139 6.8415453 1 323 0.8180924 4 + 140 6.8646693 1 324 0.8464572 4 + 141 6.9587252 1 325 0.8695923 4 + 142 7.0192526 1 326 0.9782904 4 + 143 7.0910432 1 327 0.9941347 4 + 144 7.2716232 1 328 1.1440081 4 + 145 7.2980648 1 329 1.4460743 4 + 146 7.4614460 1 330 1.7174502 4 + 147 7.5110413 1 331 1.7738538 4 + 148 7.5364019 1 332 1.8328848 4 + 149 8.0478912 1 333 1.8795707 4 + 150 8.2009046 1 334 2.2202211 4 + 151 8.2237127 1 335 2.2944429 4 + 152 9.0704470 1 336 2.3859995 4 + 153 9.2300132 1 337 2.5016798 4 + 154 9.4610578 1 338 2.7302915 4 + 155 9.9817749 1 339 2.8554423 4 + 156 10.1916983 1 340 2.9224955 4 + 157 14.6821167 1 341 3.0994360 4 + 158 14.8274040 1 342 3.1204369 4 + 159 14.8761747 1 343 3.1701145 4 + 160 0.1026183 2 344 3.2558099 4 + 161 0.1332336 2 345 3.3191061 4 + 162 0.1384956 2 346 3.3640139 4 + 163 0.1486315 2 347 3.3940133 4 + 164 0.3300208 2 348 3.5332094 4 + 165 0.4611358 2 349 3.8736274 4 + 166 0.4861355 2 350 4.0931927 4 + 167 0.5262550 2 351 4.6397065 4 + 168 0.5565405 2 352 4.6859827 4 + 169 0.6677942 2 353 5.5051921 4 + 170 0.6937978 2 354 5.5251330 4 + 171 0.7619558 2 355 5.6843673 4 + 172 0.8404578 2 356 5.8991015 4 + 173 0.8888871 2 357 5.9043309 4 + 174 0.9018197 2 358 5.9724289 4 + 175 0.9442259 2 359 6.7363468 4 + 176 1.0885003 2 360 6.7424038 4 + 177 1.1168485 2 361 6.7527120 4 + 178 1.1701572 2 362 6.7619242 4 + 179 1.2496480 2 363 6.9704741 4 + 180 1.3327478 2 364 7.2673562 4 + 181 1.4880623 2 365 7.2894610 4 + 182 1.5645661 2 366 8.9662834 4 + 183 1.7575086 2 367 9.1434170 4 + 184 1.8903528 2 368 9.6378687 4 +------------------------------------------------------------------------ + -261.35638421404133 -31.940808623127360 -27.415013049893368 -20.680933349466287 -20.657894213017258 -20.657894189746774 -11.402077321864924 -11.388079473163558 -11.388077116923714 -4.1346571346692773 -2.7114803059434718 -1.5291756075446705 -1.5056762509583623 -1.5054563506650893 -0.86626806088923769 -0.80758694183722479 -0.80694548897231733 -0.73227186583321169 -0.67031045419289748 -0.64883826015435320 -0.62571094773954961 -0.60833662044706649 -0.34978134369531400 -27.415013049893215 -20.657894189747026 -11.388077116923609 -2.7114803059429349 -1.5054563506653249 -0.80758694183729451 -0.67031045419292734 -0.64883826015418300 -0.63738989665279244 -0.62571094773939817 -0.34978134369537300 -27.425459741588064 -20.680933607764608 -11.402077843536325 -2.7231737870789345 -1.5290203178406809 -0.82648561257797581 -0.67473605828644645 -0.67025076499453906 -0.63084093209866143 -0.60312145936060080 -0.48193865957788534 -0.67473605828660488 -0.63084093209874892 -0.48193865957767512 6.9836422286345609E-002 0.10261832526166303 0.13323361328756864 0.14863149914592333 0.25332088962254956 0.32795240529461595 0.33002082902513841 0.34755831401086573 0.41594307120261281 0.46113578969451952 0.48613546979456179 0.55654050581502379 0.58892225693838784 0.64502814419871601 0.66779420297870762 0.69379779497485394 0.71118410364055906 0.76195579447333217 0.76207842003123416 0.84045778999663734 0.88888714881939401 0.89301395974971165 0.94422589948918967 1.0786368824964001 1.0885002905856764 1.1168485285715135 1.2010516774215561 1.2496480069146145 1.2900855899273582 1.3327478081604487 1.3599191165239513 1.4880623389316705 1.5033460682967974 1.5645660756397346 1.7535993900253495 1.7575086419128010 1.8903527514129805 1.9437848727598241 1.9552128548188645 2.0421483041965907 2.1893770307696094 2.2939172691347061 2.2973770483042393 2.3978808182437628 2.4102610358717795 2.5251347824962438 2.5268460509287087 2.5431805074404648 2.5900333438983885 2.6298330050436438 2.7908537557492257 2.8079346107200327 2.9035721297071726 2.9265490496418751 2.9837459891899130 3.0793967272121385 3.1753331641155196 3.2220592611557484 3.3401751921379925 3.3474087154043155 3.3756748783368913 3.3835101192202059 3.4615969268240403 3.5298923733415388 3.6068834885329761 3.7794942607634097 3.8349919994210020 3.8688906967158081 3.9927190811752915 4.0755161033776579 4.1251611700419870 4.2875616534342225 4.6426662196015283 4.6769328301672299 4.7782560471067255 4.9452586926860693 4.9819220312781072 5.1135051087611592 5.1211080471896242 5.3551474088559745 5.5064751373072554 5.5253893551234192 5.8568059427561483 5.9241200692997706 5.9246866937780913 6.1784731305127982 6.4183275417233743 6.7389468773335928 6.7693382203334211 6.7817660002284015 6.8415453392667382 6.8646692886653495 6.9587252448623689 7.0192525619958515 7.0910431769077658 7.2716231633181181 7.2980647926543538 7.4614459531160504 7.5110413310818211 7.5364019064721939 8.0478911870996921 8.2009046127400804 8.2237127222089530 9.0704469629549678 9.2300131814108273 9.4610578083702173 9.9817748875799239 10.191698335020655 14.682116661583882 14.827403952749771 14.876174707500509 0.10261832526317936 0.13323361328789010 0.13849557172145952 0.14863149921734403 0.33002082981611208 0.46113579112483682 0.48613546988366846 0.52625499692641731 0.55654050581777048 0.66779420574986126 0.69379779501179795 0.76195579448002537 0.84045779002008747 0.88888714900431465 0.90181968810348978 0.94422589957645409 1.0885002942267374 1.1168485310954761 1.1701571505737525 1.2496480127454530 1.3327478112394899 1.4880623402389050 1.5645660756945101 1.7575086420613404 1.8903527515848055 1.9552128551008210 2.1839221087536127 2.1893770311432172 2.2939172692296137 2.3861486817321809 2.4102610363285373 2.5251347825649049 2.5431805075251845 2.5900333443874533 2.7480732560880785 2.7908537568863081 2.8559551505773517 2.9035721301199962 2.9384408533467936 2.9837459893225717 3.0793967275591898 3.1753331641376703 3.3474087154577226 3.3756748784824704 3.3835101211811911 3.4616430510329614 3.6068834885569117 3.7794942643503431 3.8688906978246305 3.9927190811877007 4.0508202794880068 4.0755161033955742 4.6426662196211987 4.6769328302828912 4.7031526551025369 4.9819220327356639 5.1135051091976944 5.5053266109199628 5.5246588120012969 5.5253893551241777 5.8568059427910324 5.9246866937780061 6.1784731305180891 6.7389468773359837 6.7693382203351256 6.8323572102716978 6.8415453392958794 6.8646692886674572 7.0192525621008075 7.2716231633429036 7.2980647926712932 7.2996083472623017 7.5110413311116950 8.2009046130600129 9.0704469629634534 9.2300131815980464 9.8567781393700447 9.9817748877331489 14.876174707655517 9.4785111304668726E-002 9.9271852532632029E-002 0.14604399530022061 0.21254674710054178 0.39153952139594522 0.40859771144003798 0.44388120632898403 0.51169569703875961 0.60427990073627058 0.64859931902770174 0.72409995768176372 0.75533408503570920 0.84645715000786803 0.86959228580598336 0.91727865435890521 0.97829035125040664 0.99413466506068571 1.0674915095252966 1.1440080674290338 1.2948803490090077 1.4460742819000152 1.4883701171135646 1.6132088013971468 1.7174502318568228 1.8328847760741347 1.8795706613722996 2.1934302373474073 2.2202211390828102 2.2944429478751789 2.3487443529338843 2.3859995127650215 2.4372735409432438 2.5016798279530228 2.5507047063791415 2.7302915452313608 2.7720058698584991 2.9191445477876323 2.9224955441205842 2.9834218695696086 3.1204368533535791 3.1701145256654413 3.1866685985689425 3.3191061093754919 3.3640138611881767 3.3940133088567332 3.4843337805609895 3.5332093923791756 3.7916987584770037 3.8736273555817000 3.9160024021113942 4.0931927348613373 4.1064083306735562 4.6397065077297848 4.6735162355827242 4.6859826651027099 4.9394431305940847 5.3985616888441008 5.5070487553646670 5.5251329774773081 5.5265487728222391 5.6843673340172396 5.9043308561045098 5.9724288584239345 6.7363468027633955 6.7424037816802507 6.7619242013344616 6.8055786420485092 6.9704740714096589 6.9809379932414535 7.2673562139057992 7.2872215212669680 7.2894609510498727 7.5025106356014586 8.3527888866836530 9.0987755921879181 9.1434169809977668 9.6378687389004156 10.298924477059332 15.084986462399616 9.4785111304819800E-002 0.21254674710021254 0.40859771143962337 0.44388120632858741 0.60427990073864901 0.81809244857677266 0.84645715000698663 0.86959228580627945 0.97829035124949526 0.99413466506236148 1.1440080674331654 1.4460742819020016 1.7174502318574307 1.7738537838109112 1.8328847760744900 1.8795706613728336 2.2202211390823150 2.2944429478769099 2.3859995127658884 2.5016798279545598 2.7302915452323893 2.8554422731436340 2.9224955441205469 3.0994359668937079 3.1204368533537017 3.1701145256655243 3.2558098884091264 3.3191061093754204 3.3640138611885613 3.3940133088572417 3.5332093923791823 3.8736273555815681 4.0931927348621135 4.6397065077383770 4.6859826651012630 5.5051921193490214 5.5251329774768063 5.6843673340228582 5.8991015258685024 5.9043308561045622 5.9724288584253582 6.7363468027638058 6.7424037816808822 6.7527120169190988 6.7619242013351366 6.9704740714103872 7.2673562139060843 7.2894609510485839 8.9662834467873225 9.1434169809977828 9.6378687389006963 + @CHECKOUT-I, Total execution time (CPU/WALL): 1945.44/ 339.32 seconds. +--executable xvtran finished with status 0 in 339.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330706626 + PPPH 198329731 + PPHH 29785445 + PHPH 15299841 + PHHH 4610642 + HHHH 182168 + + TOTAL 578914453 + @CHECKOUT-I, Total execution time (CPU/WALL): 81.37/ 75.30 seconds. +--executable xintprc finished with status 0 in 75.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.57/ 13.75 seconds. +--executable xfillfc finished with status 0 in 13.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00161 2.00137 2.00137 2.00033 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98057 1.98036 1.98032 1.98032 1.98025 + 1.96152 1.96105 1.96092 1.96092 1.96052 1.95408 1.93833 1.93833 + 1.93780 1.93763 1.93763 1.93673 1.93673 1.93548 1.93112 1.93112 + 1.93108 1.93108 1.92768 1.91648 1.89826 1.89826 1.87868 1.87868 + 0.11647 0.11647 0.10543 0.10543 0.07775 0.07569 0.07380 0.07332 + 0.07332 0.06252 0.06252 0.02729 0.02606 0.02606 0.02553 0.02368 + 0.02232 0.02232 0.01956 0.01782 0.01782 0.01545 0.01287 0.01287 + 0.01242 0.01238 0.01210 0.01155 0.01155 0.01035 0.00945 0.00945 + 0.00928 0.00913 0.00913 0.00891 0.00888 0.00888 0.00882 0.00882 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00800 0.00799 0.00758 + 0.00715 0.00715 0.00710 0.00699 0.00699 0.00690 0.00690 0.00667 + 0.00667 0.00622 0.00622 0.00558 0.00555 0.00555 0.00550 0.00538 + 0.00538 0.00456 0.00446 0.00446 0.00429 0.00400 0.00400 0.00342 + 0.00342 0.00325 0.00314 0.00314 0.00311 0.00300 0.00275 0.00275 + 0.00259 0.00259 0.00246 0.00241 0.00240 0.00240 0.00222 0.00222 + 0.00222 0.00222 0.00221 0.00181 0.00170 0.00170 0.00169 0.00165 + 0.00165 0.00149 0.00149 0.00145 0.00143 0.00143 0.00139 0.00138 + 0.00138 0.00138 0.00117 0.00116 0.00113 0.00109 0.00109 0.00104 + 0.00104 0.00093 0.00093 0.00089 0.00089 0.00089 0.00086 0.00086 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00051 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2618.07/ 386.25 seconds. +--executable xdens finished with status 0 in 386.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 158.09/ 132.68 seconds. +--executable xanti finished with status 0 in 132.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2316.67/ 76.17 seconds. +--executable xbcktrn finished with status 0 in 76.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000007 + C #2 y -2.7016612506 + C #2 z 0.0000000001 + C #3 x -2.3031426974 + C #3 z -1.3297200560 + C #4 z 1.3297200561 + O #5 y 3.3329314356 + O #5 z -0.0000000000 + O #6 x 2.8091368484 + O #6 z 1.6218559158 + O #7 z -1.6218559154 + + + FE#1 0.0000000000 0.0000000000 -0.0000000007 + C #2 1 0.0000000000 -1.3508306253 0.0000000000 + C #2 2 0.0000000000 1.3508306253 0.0000000000 + C #3 1 -1.1515713487 0.0000000000 -0.6648600280 + C #3 2 1.1515713487 0.0000000000 -0.6648600280 + C #4 0.0000000000 0.0000000000 1.3297200561 + O #5 1 0.0000000000 1.6664657178 -0.0000000000 + O #5 2 0.0000000000 -1.6664657178 -0.0000000000 + O #6 1 1.4045684242 0.0000000000 0.8109279579 + O #6 2 -1.4045684242 0.0000000000 0.8109279579 + O #7 0.0000000000 0.0000000000 -1.6218559154 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000243 + C #2 y -17.2587542628 + C #2 z -0.0000000027 + C #3 x -17.9798420731 + C #3 z -10.3806666915 + C #4 z 10.3806666815 + O #5 y -119.2984047018 + O #5 z 0.0000000003 + O #6 x -100.8911791974 + O #6 z -58.2495494707 + O #7 z 58.2495494588 + + + FE#1 0.0000000000 0.0000000000 0.0000000243 + C #2 1 0.0000000000 -8.6293771314 -0.0000000013 + C #2 2 0.0000000000 8.6293771314 -0.0000000013 + C #3 1 -8.9899210365 0.0000000000 -5.1903333457 + C #3 2 8.9899210365 0.0000000000 -5.1903333457 + C #4 0.0000000000 0.0000000000 10.3806666815 + O #5 1 0.0000000000 -59.6492023509 0.0000000001 + O #5 2 0.0000000000 59.6492023509 0.0000000001 + O #6 1 -50.4455895987 0.0000000000 -29.1247747354 + O #6 2 50.4455895987 0.0000000000 -29.1247747354 + O #7 0.0000000000 0.0000000000 58.2495494588 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000004 + C #2 y -0.9443156490 + C #2 z 0.0000000000 + C #3 x -0.7802466465 + C #3 z -0.4504756112 + C #4 z 0.4504756103 + O #5 y 1.4728747372 + O #5 z -0.0000000000 + O #6 x 1.2259761332 + O #6 z 0.7078176506 + O #7 z -0.7078176501 + + + FE#1 0.0000000000 0.0000000000 0.0000000004 + C #2 1 0.0000000000 -0.4721578245 0.0000000000 + C #2 2 0.0000000000 0.4721578245 0.0000000000 + C #3 1 -0.3901233233 0.0000000000 -0.2252378056 + C #3 2 0.3901233233 0.0000000000 -0.2252378056 + C #4 0.0000000000 0.0000000000 0.4504756103 + O #5 1 0.0000000000 0.7364373686 -0.0000000000 + O #5 2 0.0000000000 -0.7364373686 -0.0000000000 + O #6 1 0.6129880666 0.0000000000 0.3539088253 + O #6 2 -0.6129880666 0.0000000000 0.3539088253 + O #7 0.0000000000 0.0000000000 -0.7078176501 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.42 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000241 + C #2 y 2.0922029152 + C #2 z 0.0000000026 + C #3 x 4.7615379245 + C #3 z 2.7490752325 + C #4 z -2.7490752218 + O #5 y 68.3936038815 + O #5 z -0.0000000003 + O #6 x 57.4372201254 + O #6 z 33.1613945029 + O #7 z -33.1613944919 + + + FE#1 0.0000000000 0.0000000000 -0.0000000241 + C #2 1 0.0000000000 1.0461014576 0.0000000013 + C #2 2 0.0000000000 -1.0461014576 0.0000000013 + C #3 1 2.3807689623 0.0000000000 1.3745376163 + C #3 2 -2.3807689623 0.0000000000 1.3745376163 + C #4 0.0000000000 0.0000000000 -2.7490752218 + O #5 1 0.0000000000 34.1968019408 -0.0000000001 + O #5 2 0.0000000000 -34.1968019408 -0.0000000001 + O #6 1 28.7186100627 0.0000000000 16.5806972515 + O #6 2 -28.7186100627 0.0000000000 16.5806972515 + O #7 0.0000000000 0.0000000000 -33.1613944919 + + + Evaluation of 2e integral derivatives required 8607.07 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0049609305 + C #2 z -0.0000000000 + C #3 x 0.0032289901 + C #3 z 0.0018642583 + C #4 z -0.0018642583 + O #5 y 0.0052674115 + O #5 z 0.0000000000 + O #6 x -0.0030712895 + O #6 z -0.0017732098 + O #7 z 0.0017732098 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0024804652 -0.0000000000 + C #2 2 0.0000000000 0.0024804652 -0.0000000000 + C #3 1 0.0016144951 0.0000000000 0.0009321292 + C #3 2 -0.0016144951 0.0000000000 0.0009321292 + C #4 0.0000000000 0.0000000000 -0.0018642583 + O #5 1 0.0000000000 0.0026337057 0.0000000000 + O #5 2 0.0000000000 -0.0026337057 0.0000000000 + O #6 1 -0.0015356448 0.0000000000 -0.0008866049 + O #6 2 0.0015356448 0.0000000000 -0.0008866049 + O #7 0.0000000000 0.0000000000 0.0017732098 + + + Molecular gradient norm 0.924E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8610.46/ 595.97 seconds. +--executable xvdint finished with status 0 in 596.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000002317 + 0.000000000000000 -0.002480465227311 -0.000000000000288 + 0.000000000000000 0.002480465227311 -0.000000000000288 + 0.001614495066436 0.000000000000000 0.000932129161275 + -0.001614495066436 0.000000000000000 0.000932129161275 + 0.000000000000000 0.000000000000000 -0.001864258321540 + 0.000000000000000 0.002633705741938 0.000000000000045 + 0.000000000000000 -0.002633705741938 0.000000000000045 + -0.001535644768955 0.000000000000000 -0.000886604920247 + 0.001535644768955 0.000000000000000 -0.000886604920247 + 0.000000000000000 0.000000000000000 0.001773209841457 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.423267119731764 0.002480465227311 + [rFeCE] 3.429239554942465 -0.001864258322151 + [a90 ] 1.570796326794897 -0.000000000000007 + [rFeCE] 3.429239554942465 -0.001864258322151 + [a120 ] 2.094395102393195 0.000000000001573 + [dn90 ] -1.570796326794897 -0.000000000000225 + [rFeCE] 3.429239554942465 -0.001864258322151 + [a120 ] 2.094395102393195 0.000000000001573 + [d90 ] 1.570796326794897 -0.000000000000292 + [rFeCA] 3.423267119731764 0.002480465227311 + [a90 ] 1.570796326794897 -0.000000000000007 + [dn90 ] -1.570796326794897 -0.000000000000225 + [rFeOA] 5.586228657776072 -0.002633705741938 + [a90 ] 1.570796326794897 -0.000000000000007 + [d90 ] 1.570796326794897 -0.000000000000292 + [rFeOA] 5.586228657776072 -0.002633705741938 + [a90 ] 1.570796326794897 -0.000000000000007 + [dn90 ] -1.570796326794897 -0.000000000000225 + [rFeOE] 5.601346167247724 0.001773209841304 + [a90 ] 1.570796326794897 -0.000000000000007 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.601346167247723 0.001773209841304 + [a90 ] 1.570796326794897 -0.000000000000007 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.601346167247723 0.001773209841304 + [a90 ] 1.570796326794897 -0.000000000000007 + [d0 ] -0.000000000000000 0.000000000000000 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.454558 -0.125869 -0.869478 -0.290523 + rFeCE -0.125869 1.531003 -0.326571 -0.973051 + rFeOA -0.869478 -0.326571 1.412792 -0.166134 + rFeOE -0.290523 -0.973051 -0.166134 1.459466 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.475092 0.516467 0.608278 0.370874 + rFeCE 0.504299 -0.477259 -0.366336 0.619439 + rFeOA 0.500843 0.506960 -0.596190 -0.369737 + rFeOE 0.518773 -0.498475 0.374638 -0.584845 + The eigenvalues of the Hessian matrix: + 0.08711 0.99780 2.20363 2.56928 + Gradients along Hessian eigenvectors: + -0.00023 -0.00007 0.00669 -0.00112 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00266. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0024804652 -0.0001400891 1.8115149377 1.8113748486 + rFeCE -0.0018642583 0.0008261252 1.8146754143 1.8155015395 + rFeOA -0.0026337057 0.0011327614 2.9561048860 2.9572376474 + rFeOE 0.0017732098 -0.0000096297 2.9641047275 2.9640950978 +-------------------------------------------------------------------------- + Minimum force: 0.001773210 / RMS force: 0.002219732 + Updating structure... + Rotational constants (in cm-1): + 0.0268165767 0.0268165767 0.0312036985 + Rotational constants (in MHz): + 803.9408556307 803.9408556307 935.4634786430 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.42300239 0.00000000 + C 6 -2.97116057 -0.00000000 -1.71540035 + C 6 -0.00000000 0.00000000 3.43080071 + C 6 2.97116057 -0.00000000 -1.71540035 + C 6 -0.00000000 3.42300239 0.00000000 + O 8 -0.00000000 -5.58836927 0.00000000 + O 8 -0.00000000 5.58836927 0.00000000 + O 8 -4.85089232 -0.00000000 -2.80066398 + O 8 -0.00000000 -0.00000000 5.60132797 + O 8 4.85089232 -0.00000000 -2.80066398 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.81137 0.00000 + C [ 3] 1.81550 2.56459 0.00000 + C [ 4] 1.81550 2.56459 3.14454 0.00000 + C [ 5] 1.81550 2.56459 3.14454 3.14454 0.00000 + C [ 6] 1.81137 3.62275 2.56459 2.56459 2.56459 + O [ 7] 2.95724 1.14586 3.47006 3.47006 3.47006 + O [ 8] 2.95724 4.76861 3.47006 3.47006 3.47006 + O [ 9] 2.96410 3.47375 1.14859 4.17890 4.17890 + O [10] 2.96410 3.47375 4.17890 1.14859 4.17890 + O [11] 2.96410 3.47375 4.17890 4.17890 1.14859 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76861 0.00000 + O [ 8] 1.14586 5.91448 0.00000 + O [ 9] 3.47375 4.18702 4.18702 0.00000 + O [10] 3.47375 4.18702 4.18702 5.13396 0.00000 + O [11] 3.47375 4.18702 4.18702 5.13396 5.13396 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0268165767 0.0312036985 0.0268165767 + Rotational constants (in MHz): + 803.9408556307 935.4634786430 803.9408556307 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.93/ 0.09 seconds. +--executable xjoda finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 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@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4385.26/ 199.24 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4386.42/ 199.58 seconds. +--executable xvmol finished with status 0 in 199.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.86/ 0.08 seconds. +--executable xvmol2ja finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.140958001908075 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.141575771954194 0.3443204172D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.141884901286630 0.2765208025D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 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current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.142194647071392 0.1338280287D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.142194647062752 0.2115524866D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.142194647062297 0.1187425980D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999801 + E(SCF)= -1826.142194647084580 0.8206808566D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3561798002 -7111.8632125019 A1' A1 (1) + 2 2 -31.9405484587 -869.1465101162 A1' A1 (1) + 3 225 -27.4252476488 -746.2789286121 A2'' B2 (3) + 4 135 -27.4147394269 -745.9929853562 E' B1 (2) + 5 3 -27.4147394269 -745.9929853561 E' A1 (1) + 6 226 -20.6807008437 -562.7504796377 E B2 (3) + 7 4 -20.6807005858 -562.7504726205 E A1 (1) + 8 5 -20.6580565800 -562.1342978986 A1 (1) + 9 6 -20.6580565565 -562.1342972567 A1 (1) + 10 136 -20.6580565565 -562.1342972567 B1 (2) + 11 227 -11.4023234464 -310.2729949509 E B2 (3) + 12 7 -11.4023229220 -310.2729806812 E A1 (1) + 13 8 -11.3879161546 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2.7911211444 E' A1 (1) + 54 146 0.1025718209 2.7911211444 E' B1 (2) + 55 26 0.1328670898 3.6154973214 E' A1 (1) + 56 147 0.1328670898 3.6154973214 E' B1 (2) + 57 148 0.1388077345 3.7771504826 A2' B1 (2) + 58 238 0.1462595693 3.9799252173 A2'' B2 (3) + 59 27 0.1487030144 4.0464147369 E' A1 (1) + 60 149 0.1487030144 4.0464147372 E' B1 (2) + 61 239 0.2124971006 5.7823400762 E'' B2 (3) + 62 319 0.2124971006 5.7823400762 E'' A2 (4) + 63 28 0.2533699160 6.8945459263 A1' A1 (1) + 64 29 0.3279682928 8.9244709591 A1' A1 (1) + 65 30 0.3299717151 8.9789868498 E' A1 (1) + 66 150 0.3299717153 8.9789868558 E' B1 (2) + 67 31 0.3476487319 9.4600029312 A1' A1 (1) + 68 240 0.3916062284 10.6561472218 A2'' B2 (3) + 69 241 0.4085798782 11.1180237154 E'' B2 (3) + 70 320 0.4085798782 11.1180237155 E'' A2 (4) + 71 32 0.4159173452 11.3176863420 A1' A1 (1) + 72 321 0.4440343778 12.0827896973 E'' A2 (4) + 73 242 0.4440343778 12.0827896973 E'' B2 (3) + 74 33 0.4611763414 12.5492462416 E' A1 (1) + 75 151 0.4611763416 12.5492462451 E' B1 (2) + 76 34 0.4862508519 13.2315583588 E' A1 (1) + 77 152 0.4862508519 13.2315583603 E' B1 (2) + 78 243 0.5117241200 13.9247212234 A2'' B2 (3) + 79 153 0.5260472115 14.3144723582 A2' B1 (2) + 80 154 0.5564102413 15.1406924026 E' B1 (2) + 81 35 0.5564102413 15.1406924027 E' A1 (1) + 82 36 0.5888992436 16.0247631014 A1' A1 (1) + 83 322 0.6043079841 16.4440562483 E'' A2 (4) + 84 244 0.6043079841 16.4440562483 E'' B2 (3) + 85 37 0.6445792694 17.5398936303 A1' A1 (1) + 86 245 0.6484187903 17.6443723053 A2'' B2 (3) + 87 38 0.6679196144 18.1750167068 E' A1 (1) + 88 155 0.6679196149 18.1750167226 E' B1 (2) + 89 39 0.6936851404 18.8761323147 E' A1 (1) + 90 156 0.6936851405 18.8761323159 E' B1 (2) + 91 40 0.7114447564 19.3593960339 A1' A1 (1) + 92 246 0.7240249279 19.7017199035 A2'' B2 (3) + 93 247 0.7545044148 20.5311089086 A2'' B2 (3) + 94 157 0.7619903971 20.7348128429 E' B1 (2) + 95 41 0.7619903971 20.7348128429 E' A1 (1) + 96 42 0.7620161892 20.7355146823 A1' A1 (1) + 97 323 0.8179511827 22.2575832336 A1'' A2 (4) + 98 158 0.8404594676 22.8700648049 E' B1 (2) + 99 43 0.8404594676 22.8700648051 E' A1 (1) + 100 324 0.8464283649 23.0324867568 E'' A2 (4) + 101 248 0.8464283649 23.0324867568 E'' B2 (3) + 102 325 0.8696355085 23.6639852396 E'' A2 (4) + 103 249 0.8696355085 23.6639852397 E'' B2 (3) + 104 44 0.8890574120 24.1924821016 E' A1 (1) + 105 159 0.8890574120 24.1924821023 E' B1 (2) + 106 45 0.8927429890 24.2927717520 A1' A1 (1) + 107 160 0.9016532366 24.5352319155 A2' B1 (2) + 108 250 0.9171054435 24.9557078421 A2'' B2 (3) + 109 46 0.9443313772 25.6965631620 E' A1 (1) + 110 161 0.9443313772 25.6965631621 E' B1 (2) + 111 251 0.9781370904 26.6164633833 E'' B2 (3) + 112 326 0.9781370904 26.6164633833 E'' A2 (4) + 113 327 0.9940148407 27.0485189359 E'' A2 (4) + 114 252 0.9940148407 27.0485189359 E'' B2 (3) + 115 253 1.0677728116 29.0555753610 A2'' B2 (3) + 116 47 1.0783758469 29.3440986189 A1' A1 (1) + 117 48 1.0884836278 29.6191453195 E' A1 (1) + 118 162 1.0884836281 29.6191453285 E' B1 (2) + 119 49 1.1167720579 30.3889126380 E' A1 (1) + 120 163 1.1167720582 30.3889126452 E' B1 (2) + 121 254 1.1439853659 31.1294243959 E'' B2 (3) + 122 328 1.1439853659 31.1294243960 E'' A2 (4) + 123 164 1.1700609814 31.8389779661 A2' B1 (2) + 124 50 1.2005346629 32.6682089984 A1' A1 (1) + 125 51 1.2496728833 34.0053279518 E' A1 (1) + 126 165 1.2496728851 34.0053279997 E' B1 (2) + 127 52 1.2902546231 35.1096132316 A1' A1 (1) + 128 255 1.2942413780 35.2180983497 A2'' B2 (3) + 129 53 1.3326325842 36.2627761789 E' A1 (1) + 130 166 1.3326325847 36.2627761941 E' B1 (2) + 131 54 1.3599957509 37.0073658004 A1' A1 (1) + 132 256 1.4459809019 39.3471407109 E'' B2 (3) + 133 329 1.4459809019 39.3471407109 E'' A2 (4) + 134 55 1.4879800099 40.4899945416 E' A1 (1) + 135 167 1.4879800101 40.4899945461 E' B1 (2) + 136 257 1.4882910220 40.4984576095 A2'' B2 (3) + 137 56 1.5028466462 40.8945362799 A1' A1 (1) + 138 57 1.5642857848 42.5663802363 E' A1 (1) + 139 168 1.5642857848 42.5663802371 E' B1 (2) + 140 258 1.6132643298 43.8991542027 A2'' B2 (3) + 141 259 1.7173027160 46.7301826177 E'' B2 (3) + 142 330 1.7173027160 46.7301826177 E'' A2 (4) + 143 58 1.7540077555 47.7289775203 A1' A1 (1) + 144 59 1.7574424012 47.8224389818 E' A1 (1) + 145 169 1.7574424012 47.8224389822 E' B1 (2) + 146 331 1.7738538365 48.2690168412 A1'' A2 (4) + 147 260 1.8327537122 49.8717639392 E'' B2 (3) + 148 332 1.8327537122 49.8717639392 E'' A2 (4) + 149 261 1.8793772259 51.1404542468 E'' B2 (3) + 150 333 1.8793772259 51.1404542468 E'' A2 (4) + 151 60 1.8902510873 51.4363470589 E' A1 (1) + 152 170 1.8902510873 51.4363470592 E' B1 (2) + 153 61 1.9435948691 52.8879051568 A1' A1 (1) + 154 62 1.9547970122 53.1927309695 E' A1 (1) + 155 171 1.9547970123 53.1927309707 E' B1 (2) + 156 63 2.0420648435 55.5674093848 A1' A1 (1) + 157 172 2.1842746533 59.4371350409 A2' B1 (2) + 158 64 2.1889691488 59.5648787595 E' A1 (1) + 159 173 2.1889691490 59.5648787644 E' B1 (2) + 160 262 2.1933270963 59.6834645402 A2'' B2 (3) + 161 263 2.2204658348 60.4219471574 E'' B2 (3) + 162 334 2.2204658348 60.4219471574 E'' A2 (4) + 163 174 2.2940125758 62.4232557245 E' B1 (2) + 164 65 2.2940125758 62.4232557250 E' A1 (1) + 165 264 2.2948715723 62.4466302067 E'' B2 (3) + 166 335 2.2948715723 62.4466302069 E'' A2 (4) + 167 66 2.2968155510 62.4995285566 A1' A1 (1) + 168 265 2.3483537989 63.9019555810 A2'' B2 (3) + 169 175 2.3857932602 64.9207351166 A2' B1 (2) + 170 266 2.3860638475 64.9280981699 E'' B2 (3) + 171 336 2.3860638475 64.9280981700 E'' A2 (4) + 172 67 2.3977502934 65.2461025314 A1' A1 (1) + 173 68 2.4102362772 65.5858634235 E' A1 (1) + 174 176 2.4102362774 65.5858634277 E' B1 (2) + 175 267 2.4374524797 66.3264539435 A2'' B2 (3) + 176 268 2.5013267225 68.0645604555 E'' B2 (3) + 177 337 2.5013267225 68.0645604556 E'' A2 (4) + 178 177 2.5252248033 68.7148602942 E' B1 (2) + 179 69 2.5252248033 68.7148602950 E' A1 (1) + 180 70 2.5268862546 68.7600706821 A1' A1 (1) + 181 71 2.5436323376 69.2157547674 E' A1 (1) + 182 178 2.5436323377 69.2157547694 E' B1 (2) + 183 269 2.5496641575 69.3798889301 A2'' B2 (3) + 184 72 2.5901268559 70.4809349305 E' A1 (1) + 185 179 2.5901268562 70.4809349383 E' B1 (2) + 186 73 2.6288216812 71.5338746577 A1' A1 (1) + 187 270 2.7300142489 74.2874644133 E'' B2 (3) + 188 338 2.7300142489 74.2874644133 E'' A2 (4) + 189 180 2.7479089024 74.7744026904 A2' B1 (2) + 190 271 2.7708007469 75.3973214487 A2'' B2 (3) + 191 74 2.7916088104 75.9635376424 E' A1 (1) + 192 181 2.7916088108 75.9635376541 E' B1 (2) + 193 75 2.8080515774 76.4109680786 A1' A1 (1) + 194 339 2.8556145980 77.7052236680 A1'' A2 (4) + 195 182 2.8559764659 77.7150705950 A2' B1 (2) + 196 76 2.9035709786 79.0101831284 E' A1 (1) + 197 183 2.9035709787 79.0101831312 E' B1 (2) + 198 272 2.9194009808 79.4409393865 A2'' B2 (3) + 199 273 2.9223786292 79.5219653185 E'' B2 (3) + 200 340 2.9223786292 79.5219653185 E'' A2 (4) + 201 77 2.9265891023 79.6365381163 A1' A1 (1) + 202 184 2.9383778379 79.9573259205 A2' B1 (2) + 203 185 2.9832523276 81.1784228649 E' B1 (2) + 204 78 2.9832523276 81.1784228662 E' A1 (1) + 205 274 2.9832997669 81.1797137546 A2'' B2 (3) + 206 79 3.0793643668 83.7937644145 E' A1 (1) + 207 186 3.0793643669 83.7937644166 E' B1 (2) + 208 341 3.0999135828 84.3529370077 A1'' A2 (4) + 209 342 3.1201373380 84.9032533661 E'' A2 (4) + 210 275 3.1201373380 84.9032533662 E'' B2 (3) + 211 276 3.1703350260 86.2692018992 E'' B2 (3) + 212 343 3.1703350260 86.2692018992 E'' A2 (4) + 213 80 3.1749336200 86.3943360024 E' A1 (1) + 214 187 3.1749336200 86.3943360024 E' B1 (2) + 215 277 3.1869270019 86.7206925175 A2'' B2 (3) + 216 81 3.2220652674 87.6768533311 A1' A1 (1) + 217 344 3.2556552609 88.5908835213 A1'' A2 (4) + 218 278 3.3191836681 90.3195793688 E'' B2 (3) + 219 345 3.3191836681 90.3195793688 E'' A2 (4) + 220 82 3.3407165901 90.9055199631 A1' A1 (1) + 221 83 3.3473065282 91.0848412973 E' A1 (1) + 222 188 3.3473065282 91.0848412975 E' B1 (2) + 223 346 3.3637294700 91.5317322618 E'' A2 (4) + 224 279 3.3637294700 91.5317322618 E'' B2 (3) + 225 84 3.3754186099 91.8498099304 E' A1 (1) + 226 189 3.3754186100 91.8498099324 E' B1 (2) + 227 85 3.3834585064 92.0685866346 E' A1 (1) + 228 190 3.3834585067 92.0685866450 E' B1 (2) + 229 280 3.3939921454 92.3552215249 E'' B2 (3) + 230 347 3.3939921454 92.3552215249 E'' A2 (4) + 231 86 3.4612333251 94.1849470470 A1' A1 (1) + 232 191 3.4614424256 94.1906369590 A2' B1 (2) + 233 281 3.4838702897 94.8009301690 A2'' B2 (3) + 234 87 3.5289645050 96.0280061499 A1' A1 (1) + 235 348 3.5326837725 96.1292125655 E'' A2 (4) + 236 282 3.5326837725 96.1292125655 E'' B2 (3) + 237 88 3.6067962348 98.1459151914 E' A1 (1) + 238 192 3.6067962348 98.1459151915 E' B1 (2) + 239 89 3.7803763550 102.8692703928 E' A1 (1) + 240 193 3.7803763563 102.8692704274 E' B1 (2) + 241 283 3.7915480725 103.1732682808 A2'' B2 (3) + 242 90 3.8341072736 104.3313630179 A1' A1 (1) + 243 91 3.8685794872 105.2693996386 E' A1 (1) + 244 194 3.8685794877 105.2693996540 E' B1 (2) + 245 349 3.8726501704 105.3801685615 E'' A2 (4) + 246 284 3.8726501704 105.3801685615 E'' B2 (3) + 247 285 3.9156579660 106.5504701766 A2'' B2 (3) + 248 92 3.9928171976 108.6500796099 E' A1 (1) + 249 195 3.9928171976 108.6500796101 E' B1 (2) + 250 196 4.0504267158 110.2177142980 A2' B1 (2) + 251 93 4.0746938606 110.8780568792 E' A1 (1) + 252 197 4.0746938606 110.8780568795 E' B1 (2) + 253 350 4.0927531119 111.3694740898 E'' A2 (4) + 254 286 4.0927531119 111.3694740898 E'' B2 (3) + 255 287 4.1055531443 111.7177806790 A2'' B2 (3) + 256 94 4.1247191099 112.2393131177 A1' A1 (1) + 257 95 4.2856183776 116.6176047789 A1' A1 (1) + 258 288 4.6386098704 126.2229916266 E'' B2 (3) + 259 351 4.6386098704 126.2229916268 E'' A2 (4) + 260 96 4.6430871637 126.3448249705 E' A1 (1) + 261 198 4.6430871637 126.3448249706 E' B1 (2) + 262 289 4.6742453934 127.1926835060 A2'' B2 (3) + 263 97 4.6760511815 127.2418214974 E' A1 (1) + 264 199 4.6760511815 127.2418214980 E' B1 (2) + 265 352 4.6865145587 127.5265444677 E'' A2 (4) + 266 290 4.6865145587 127.5265444677 E'' B2 (3) + 267 200 4.7033893550 127.9857310177 A2' B1 (2) + 268 98 4.7761705875 129.9662090399 A1' A1 (1) + 269 291 4.9405438216 134.4390321333 A2'' B2 (3) + 270 99 4.9467613480 134.6082196285 A1' A1 (1) + 271 100 4.9825956644 135.5833209515 E' A1 (1) + 272 201 4.9825956649 135.5833209639 E' B1 (2) + 273 101 5.1118420340 139.1002934666 E' A1 (1) + 274 202 5.1118420341 139.1002934713 E' B1 (2) + 275 102 5.1183550347 139.2775212278 A1' A1 (1) + 276 103 5.3558190194 145.7392447572 A1' A1 (1) + 277 292 5.3953767689 146.8156658470 A2'' B2 (3) + 278 353 5.5054171627 149.8100171925 A1'' A2 (4) + 279 203 5.5055500450 149.8136331029 A2' B1 (2) + 280 104 5.5066878169 149.8445934487 A1' A1 (1) + 281 293 5.5072577850 149.8601030697 A2'' B2 (3) + 282 204 5.5245032601 150.3293763049 A2' B1 (2) + 283 354 5.5249824755 150.3424164199 E'' A2 (4) + 284 294 5.5249824755 150.3424164199 E'' B2 (3) + 285 105 5.5252346147 150.3492774763 E' A1 (1) + 286 205 5.5252346147 150.3492774763 E' B1 (2) + 287 295 5.5263958331 150.3808758352 A2'' B2 (3) + 288 296 5.6842408390 154.6760568086 E'' B2 (3) + 289 355 5.6842408390 154.6760568087 E'' A2 (4) + 290 206 5.8559618925 159.3488242323 E' B1 (2) + 291 106 5.8559618925 159.3488242324 E' A1 (1) + 292 356 5.9000438487 160.5483552432 A1'' A2 (4) + 293 297 5.9030002531 160.6288030961 E'' B2 (3) + 294 357 5.9030002531 160.6288030961 E'' A2 (4) + 295 107 5.9247543116 161.2207611248 A1' A1 (1) + 296 108 5.9250909328 161.2299210525 E' A1 (1) + 297 207 5.9250909328 161.2299210525 E' B1 (2) + 298 298 5.9729665495 162.5326828140 E'' B2 (3) + 299 358 5.9729665495 162.5326828140 E'' A2 (4) + 300 109 6.1779373738 168.1102224990 E' A1 (1) + 301 208 6.1779373738 168.1102224999 E' B1 (2) + 302 110 6.4174542232 174.6278073195 A1' A1 (1) + 303 299 6.7348287500 183.2640072507 E'' B2 (3) + 304 359 6.7348287500 183.2640072507 E'' A2 (4) + 305 111 6.7390198956 183.3780541205 E' A1 (1) + 306 209 6.7390198956 183.3780541205 E' B1 (2) + 307 300 6.7424459828 183.4712826919 E'' B2 (3) + 308 360 6.7424459828 183.4712826919 E'' A2 (4) + 309 361 6.7526366146 183.7485838819 A1'' A2 (4) + 310 301 6.7618531967 183.9993798292 E'' B2 (3) + 311 362 6.7618531967 183.9993798292 E'' A2 (4) + 312 210 6.7693069391 184.2022064718 E' B1 (2) + 313 112 6.7693069391 184.2022064718 E' A1 (1) + 314 113 6.7815174300 184.5344708214 A1' A1 (1) + 315 302 6.8072949799 185.2359136149 A2'' B2 (3) + 316 211 6.8341556986 185.9668309301 A2' B1 (2) + 317 114 6.8416912798 186.1718845192 E' A1 (1) + 318 212 6.8416912798 186.1718845194 E' B1 (2) + 319 115 6.8640868520 186.7812990199 E' A1 (1) + 320 213 6.8640868520 186.7812990200 E' B1 (2) + 321 116 6.9604417064 189.4032479062 A1' A1 (1) + 322 303 6.9703556322 189.6730195428 E'' B2 (3) + 323 363 6.9703556322 189.6730195428 E'' A2 (4) + 324 304 6.9765824970 189.8424611490 A2'' B2 (3) + 325 117 7.0201925368 191.0291506615 E' A1 (1) + 326 214 7.0201925369 191.0291506645 E' B1 (2) + 327 118 7.0896602897 192.9194643184 A1' A1 (1) + 328 305 7.2675872668 197.7611035086 E'' B2 (3) + 329 364 7.2675872668 197.7611035086 E'' A2 (4) + 330 119 7.2717551491 197.8745173525 E' A1 (1) + 331 215 7.2717551491 197.8745173528 E' B1 (2) + 332 306 7.2870819923 198.2915819592 A2'' B2 (3) + 333 307 7.2892335777 198.3501295753 E'' B2 (3) + 334 365 7.2892335777 198.3501295753 E'' A2 (4) + 335 120 7.2977720966 198.5824744859 E' A1 (1) + 336 216 7.2977720966 198.5824744860 E' B1 (2) + 337 217 7.2993683404 198.6259104895 A2' B1 (2) + 338 121 7.4612458775 203.0308222147 A1' A1 (1) + 339 308 7.5021925165 204.1450369080 A2'' B2 (3) + 340 122 7.5112719940 204.3921020497 E' A1 (1) + 341 218 7.5112719940 204.3921020504 E' B1 (2) + 342 123 7.5365402366 205.0796858868 A1' A1 (1) + 343 124 8.0462772114 218.9503341426 A1' A1 (1) + 344 219 8.1993754234 223.1163482873 E' B1 (2) + 345 125 8.1993754234 223.1163482879 E' A1 (1) + 346 126 8.2237661654 223.7800541178 A1' A1 (1) + 347 309 8.3526980280 227.2884684649 A2'' B2 (3) + 348 366 8.9664264876 243.9888688828 A1'' A2 (4) + 349 127 9.0700972367 246.8098933820 E' A1 (1) + 350 220 9.0700972367 246.8098933820 E' B1 (2) + 351 310 9.0984915814 247.5825427840 A2'' B2 (3) + 352 311 9.1432662088 248.8009223347 E'' B2 (3) + 353 367 9.1432662088 248.8009223347 E'' A2 (4) + 354 128 9.2294725714 251.1467167206 E' A1 (1) + 355 221 9.2294725715 251.1467167223 E' B1 (2) + 356 129 9.4610992280 257.4495984787 A1' A1 (1) + 357 368 9.6374716844 262.2489370096 E'' A2 (4) + 358 312 9.6374716844 262.2489370096 E'' B2 (3) + 359 222 9.8559668899 268.1944938176 A2' B1 (2) + 360 130 9.9809884142 271.5965024498 E' A1 (1) + 361 223 9.9809884143 271.5965024513 E' B1 (2) + 362 131 10.1913215054 277.3199568353 A1' A1 (1) + 363 313 10.2988697774 280.2464940989 A2'' B2 (3) + 364 132 14.6624622794 398.9858826736 A1' A1 (1) + 365 133 14.8364320939 403.7198419950 A1' A1 (1) + 366 224 14.8933418398 405.2684349090 E' B1 (2) + 367 134 14.8933418398 405.2684349102 E' A1 (1) + 368 314 15.0532434692 409.6195794552 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 127.80/ 71.17 seconds. +--executable xvscf finished with status 0 in 71.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50216780 AO integrals were read. + 44181584 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99178511 AO integrals were read. + 93481744 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191062184 AO integrals were read. + 182870347 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145964857 AO integrals were read. + 147352971 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5280557 1 176 2.7916088 2 + 2 -1.5064049 1 177 2.8559765 2 + 3 -1.5061898 1 178 2.9035710 2 + 4 -0.8661654 1 179 2.9383778 2 + 5 -0.8077156 1 180 2.9832523 2 + 6 -0.8068352 1 181 3.0793644 2 + 7 -0.7321784 1 182 3.1749336 2 + 8 -0.6698198 1 183 3.3473065 2 + 9 -0.6491866 1 184 3.3754186 2 + 10 -0.6255294 1 185 3.3834585 2 + 11 -0.6082203 1 186 3.4614424 2 + 12 -0.3496828 1 187 3.6067962 2 + 13 -1.5061898 2 188 3.7803764 2 + 14 -0.8077156 2 189 3.8685795 2 + 15 -0.6698198 2 190 3.9928172 2 + 16 -0.6491866 2 191 4.0504267 2 + 17 -0.6378583 2 192 4.0746939 2 + 18 -0.6255294 2 193 4.6430872 2 + 19 -0.3496828 2 194 4.6760512 2 + 20 -1.5278962 3 195 4.7033894 2 + 21 -0.8262342 3 196 4.9825957 2 + 22 -0.6742507 3 197 5.1118420 2 + 23 -0.6702370 3 198 5.5055500 2 + 24 -0.6310311 3 199 5.5245033 2 + 25 -0.6033860 3 200 5.5252346 2 + 26 -0.4816510 3 201 5.8559619 2 + 27 -0.6742507 4 202 5.9250909 2 + 28 -0.6310311 4 203 6.1779374 2 + 29 -0.4816510 4 204 6.7390199 2 + 30 0.0698522 1 205 6.7693069 2 + 31 0.1025718 1 206 6.8341557 2 + 32 0.1328671 1 207 6.8416913 2 + 33 0.1487030 1 208 6.8640869 2 + 34 0.2533699 1 209 7.0201925 2 + 35 0.3279683 1 210 7.2717551 2 + 36 0.3299717 1 211 7.2977721 2 + 37 0.3476487 1 212 7.2993683 2 + 38 0.4159173 1 213 7.5112720 2 + 39 0.4611763 1 214 8.1993754 2 + 40 0.4862509 1 215 9.0700972 2 + 41 0.5564102 1 216 9.2294726 2 + 42 0.5888992 1 217 9.8559669 2 + 43 0.6445793 1 218 9.9809884 2 + 44 0.6679196 1 219 14.8933418 2 + 45 0.6936851 1 220 0.0947574 3 + 46 0.7114448 1 221 0.0993052 3 + 47 0.7619904 1 222 0.1462596 3 + 48 0.7620162 1 223 0.2124971 3 + 49 0.8404595 1 224 0.3916062 3 + 50 0.8890574 1 225 0.4085799 3 + 51 0.8927430 1 226 0.4440344 3 + 52 0.9443314 1 227 0.5117241 3 + 53 1.0783758 1 228 0.6043080 3 + 54 1.0884836 1 229 0.6484188 3 + 55 1.1167721 1 230 0.7240249 3 + 56 1.2005347 1 231 0.7545044 3 + 57 1.2496729 1 232 0.8464284 3 + 58 1.2902546 1 233 0.8696355 3 + 59 1.3326326 1 234 0.9171054 3 + 60 1.3599958 1 235 0.9781371 3 + 61 1.4879800 1 236 0.9940148 3 + 62 1.5028466 1 237 1.0677728 3 + 63 1.5642858 1 238 1.1439854 3 + 64 1.7540078 1 239 1.2942414 3 + 65 1.7574424 1 240 1.4459809 3 + 66 1.8902511 1 241 1.4882910 3 + 67 1.9435949 1 242 1.6132643 3 + 68 1.9547970 1 243 1.7173027 3 + 69 2.0420648 1 244 1.8327537 3 + 70 2.1889691 1 245 1.8793772 3 + 71 2.2940126 1 246 2.1933271 3 + 72 2.2968156 1 247 2.2204658 3 + 73 2.3977503 1 248 2.2948716 3 + 74 2.4102363 1 249 2.3483538 3 + 75 2.5252248 1 250 2.3860638 3 + 76 2.5268863 1 251 2.4374525 3 + 77 2.5436323 1 252 2.5013267 3 + 78 2.5901269 1 253 2.5496642 3 + 79 2.6288217 1 254 2.7300142 3 + 80 2.7916088 1 255 2.7708007 3 + 81 2.8080516 1 256 2.9194010 3 + 82 2.9035710 1 257 2.9223786 3 + 83 2.9265891 1 258 2.9832998 3 + 84 2.9832523 1 259 3.1201373 3 + 85 3.0793644 1 260 3.1703350 3 + 86 3.1749336 1 261 3.1869270 3 + 87 3.2220653 1 262 3.3191837 3 + 88 3.3407166 1 263 3.3637295 3 + 89 3.3473065 1 264 3.3939921 3 + 90 3.3754186 1 265 3.4838703 3 + 91 3.3834585 1 266 3.5326838 3 + 92 3.4612333 1 267 3.7915481 3 + 93 3.5289645 1 268 3.8726502 3 + 94 3.6067962 1 269 3.9156580 3 + 95 3.7803764 1 270 4.0927531 3 + 96 3.8341073 1 271 4.1055531 3 + 97 3.8685795 1 272 4.6386099 3 + 98 3.9928172 1 273 4.6742454 3 + 99 4.0746939 1 274 4.6865146 3 + 100 4.1247191 1 275 4.9405438 3 + 101 4.2856184 1 276 5.3953768 3 + 102 4.6430872 1 277 5.5072578 3 + 103 4.6760512 1 278 5.5249825 3 + 104 4.7761706 1 279 5.5263958 3 + 105 4.9467613 1 280 5.6842408 3 + 106 4.9825957 1 281 5.9030003 3 + 107 5.1118420 1 282 5.9729665 3 + 108 5.1183550 1 283 6.7348288 3 + 109 5.3558190 1 284 6.7424460 3 + 110 5.5066878 1 285 6.7618532 3 + 111 5.5252346 1 286 6.8072950 3 + 112 5.8559619 1 287 6.9703556 3 + 113 5.9247543 1 288 6.9765825 3 + 114 5.9250909 1 289 7.2675873 3 + 115 6.1779374 1 290 7.2870820 3 + 116 6.4174542 1 291 7.2892336 3 + 117 6.7390199 1 292 7.5021925 3 + 118 6.7693069 1 293 8.3526980 3 + 119 6.7815174 1 294 9.0984916 3 + 120 6.8416913 1 295 9.1432662 3 + 121 6.8640869 1 296 9.6374717 3 + 122 6.9604417 1 297 10.2988698 3 + 123 7.0201925 1 298 15.0532435 3 + 124 7.0896603 1 299 0.0947574 4 + 125 7.2717551 1 300 0.2124971 4 + 126 7.2977721 1 301 0.4085799 4 + 127 7.4612459 1 302 0.4440344 4 + 128 7.5112720 1 303 0.6043080 4 + 129 7.5365402 1 304 0.8179512 4 + 130 8.0462772 1 305 0.8464284 4 + 131 8.1993754 1 306 0.8696355 4 + 132 8.2237662 1 307 0.9781371 4 + 133 9.0700972 1 308 0.9940148 4 + 134 9.2294726 1 309 1.1439854 4 + 135 9.4610992 1 310 1.4459809 4 + 136 9.9809884 1 311 1.7173027 4 + 137 10.1913215 1 312 1.7738538 4 + 138 14.6624623 1 313 1.8327537 4 + 139 14.8364321 1 314 1.8793772 4 + 140 14.8933418 1 315 2.2204658 4 + 141 0.1025718 2 316 2.2948716 4 + 142 0.1328671 2 317 2.3860638 4 + 143 0.1388077 2 318 2.5013267 4 + 144 0.1487030 2 319 2.7300142 4 + 145 0.3299717 2 320 2.8556146 4 + 146 0.4611763 2 321 2.9223786 4 + 147 0.4862509 2 322 3.0999136 4 + 148 0.5260472 2 323 3.1201373 4 + 149 0.5564102 2 324 3.1703350 4 + 150 0.6679196 2 325 3.2556553 4 + 151 0.6936851 2 326 3.3191837 4 + 152 0.7619904 2 327 3.3637295 4 + 153 0.8404595 2 328 3.3939921 4 + 154 0.8890574 2 329 3.5326838 4 + 155 0.9016532 2 330 3.8726502 4 + 156 0.9443314 2 331 4.0927531 4 + 157 1.0884836 2 332 4.6386099 4 + 158 1.1167721 2 333 4.6865146 4 + 159 1.1700610 2 334 5.5054172 4 + 160 1.2496729 2 335 5.5249825 4 + 161 1.3326326 2 336 5.6842408 4 + 162 1.4879800 2 337 5.9000438 4 + 163 1.5642858 2 338 5.9030003 4 + 164 1.7574424 2 339 5.9729665 4 + 165 1.8902511 2 340 6.7348288 4 + 166 1.9547970 2 341 6.7424460 4 + 167 2.1842747 2 342 6.7526366 4 + 168 2.1889691 2 343 6.7618532 4 + 169 2.2940126 2 344 6.9703556 4 + 170 2.3857933 2 345 7.2675873 4 + 171 2.4102363 2 346 7.2892336 4 + 172 2.5252248 2 347 8.9664265 4 + 173 2.5436323 2 348 9.1432662 4 + 174 2.5901269 2 349 9.6374717 4 + 175 2.7479089 2 +------------------------------------------------------------------------ + -1.5280556688838998 -1.5064048511061912 -1.5061897632489101 -0.86616538052583458 -0.80771564932573015 -0.80683521744755460 -0.73217837262899388 -0.66981978471452996 -0.64918658244425831 -0.62552938014501158 -0.60822026173835053 -0.34968277309203805 -1.5061897632490502 -0.80771564932520257 -0.66981978471437620 -0.64918658244421223 -0.63785833055444519 -0.62552938014481652 -0.34968277309274515 -1.5278961893911145 -0.82623416898442670 -0.67425072210555514 -0.67023700606405612 -0.63103112399608952 -0.60338602515450079 -0.48165099876539913 -0.67425072210551518 -0.63103112399601258 -0.48165099876566903 6.9852161333593010E-002 0.10257182089420613 0.13286708978573905 0.14870301437595304 0.25336991600041681 0.32796829282543760 0.32997171506455764 0.34764873186284789 0.41591734516471912 0.46117634142776076 0.48625085186785383 0.55641024126172323 0.58889924359500645 0.64457926936048315 0.66791961436392788 0.69368514041308116 0.71144475638545335 0.76199039711249672 0.76201618923435399 0.84045946760461610 0.88905741196519039 0.89274298902242177 0.94433137721310001 1.0783758468842715 1.0884836277554266 1.1167720579030944 1.2005346629472577 1.2496728832905255 1.2902546230559420 1.3326325841583262 1.3599957509089156 1.4879800099239564 1.5028466461548464 1.5642857847627172 1.7540077554574973 1.7574424011744738 1.8902510873034362 1.9435948690781590 1.9547970122480358 2.0420648435249720 2.1889691488270300 2.2940125758162009 2.2968155509716128 2.3977502934088939 2.4102362772011361 2.5252248033436770 2.5268862546005835 2.5436323376125243 2.5901268558989345 2.6288216812127452 2.7916088103916024 2.8080515773648242 2.9035709786213655 2.9265891022763442 2.9832523276325018 3.0793643668427144 3.1749336199655449 3.2220652674009478 3.3407165900698832 3.3473065282419379 3.3754186099342096 3.3834585063625950 3.4612333251300003 3.5289645049762774 3.6067962348228328 3.7803763550207883 3.8341072735733035 3.8685794871625303 3.9928171975961186 4.0746938606277485 4.1247191099347393 4.2856183775990928 4.6430871636806765 4.6760511814832126 4.7761705874848239 4.9467613479907167 4.9825956644137559 5.1118420339688919 5.1183550347463216 5.3558190193723227 5.5066878168594799 5.5252346147280882 5.8559618924916457 5.9247543116390933 5.9250909328074304 6.1779373737757330 6.4174542232017204 6.7390198956402285 6.7693069390867411 6.7815174299953735 6.8416912798062821 6.8640868519731919 6.9604417064014177 7.0201925368300158 7.0896602896877088 7.2717551490786629 7.2977720965809487 7.4612458775126056 7.5112719939736925 7.5365402365688769 8.0462772114189498 8.1993754234439589 8.2237661653698719 9.0700972366584125 9.2294725714182579 9.4610992280052386 9.9809884142018372 10.191321505369931 14.662462279428960 14.836432093894514 14.893341839805807 0.10257182089562977 0.13286708978621248 0.13880773450702158 0.14870301438709049 0.32997171528674496 0.46117634155628695 0.48625085192628831 0.52604721148582190 0.55641024125945970 0.66791961494261320 0.69368514045766028 0.76199039710940608 0.84045946759612522 0.88905741199151900 0.90165323662047470 0.94433137721756055 1.0884836280859220 1.1167720581658711 1.1700609813944014 1.2496728850518759 1.3326325847177241 1.4879800100898510 1.5642857847918072 1.7574424011900107 1.8902510873146159 1.9547970122926723 2.1842746532645316 2.1889691490051235 2.2940125758012178 2.3857932602068748 2.4102362773552555 2.5252248033152451 2.5436323376855130 2.5901268561857655 2.7479089023615506 2.7916088108234627 2.8559764659019584 2.9035709787238027 2.9383778378768879 2.9832523275876879 3.0793643669222943 3.1749336199656795 3.3473065282474130 3.3754186100073058 3.3834585067444514 3.4614424255628626 3.6067962348243325 3.7803763562935662 3.8685794877303046 3.9928171976022102 4.0504267158266378 4.0746938606398269 4.6430871636840152 4.6760511815069661 4.7033893549766352 4.9825956648694527 5.1118420341416755 5.5055500450205681 5.5245032600904818 5.5252346147282418 5.8559618924905275 5.9250909328075290 6.1779373738081658 6.7390198956404630 6.7693069390863165 6.8341556986066943 6.8416912798108367 6.8640868519769214 7.0201925369406846 7.2717551490900298 7.2977720965868889 7.2993683404389147 7.5112719939990038 8.1993754234211966 9.0700972366593291 9.2294725714790946 9.8559668898573261 9.9809884142574266 14.893341839761055 9.4757435774086074E-002 9.9305198800265240E-002 0.14625956934441892 0.21249710061586768 0.39160622836259290 0.40857987820605601 0.44403437780926547 0.51172411996663347 0.60430798414573705 0.64841879025066063 0.72402492787331263 0.75450441481632824 0.84642836485778616 0.86963550848540616 0.91710544353031787 0.97813709035127927 0.99401484071111867 1.0677728116168028 1.1439853659146155 1.2942413780281723 1.4459809019082239 1.4882910219650740 1.6132643297612896 1.7173027159533423 1.8327537121532027 1.8793772258865860 2.1933270963435030 2.2204658348035946 2.2948715722655781 2.3483537989112278 2.3860638474522133 2.4374524796678316 2.5013267225309010 2.5496641574667902 2.7300142488644670 2.7708007468928764 2.9194009807848227 2.9223786291774099 2.9832997669114816 3.1201373380432793 3.1703350260083023 3.1869270019348908 3.3191836681417599 3.3637294699897522 3.3939921453923070 3.4838702897023213 3.5326837725372671 3.7915480725167252 3.8726501704238916 3.9156579660178741 4.0927531119123639 4.1055531443147508 4.6386098704033598 4.6742453934187953 4.6865145587458761 4.9405438215709534 5.3953767689356749 5.5072577849775746 5.5249824755274561 5.5263958331207910 5.6842408390247918 5.9030002530517587 5.9729665495052329 6.7348287500390329 6.7424459828058474 6.7618531966729778 6.8072949798982094 6.9703556322233835 6.9765824970497654 7.2675872667542123 7.2870819922806973 7.2892335777112933 7.5021925165335279 8.3526980280205567 9.0984915814295366 9.1432662087550760 9.6374716843543649 10.298869777378844 15.053243469246377 9.4757435774088614E-002 0.21249710061592195 0.40857987820971348 0.44403437780917909 0.60430798414541242 0.81795118265081623 0.84642836485758699 0.86963550848537208 0.97813709035210150 0.99401484071038726 1.1439853659204031 1.4459809019084651 1.7173027159538150 1.7738538365233634 1.8327537121532709 1.8793772258869179 2.2204658348038588 2.2948715722720134 2.3860638474562452 2.5013267225350324 2.7300142488645105 2.8556145979701553 2.9223786291774858 3.0999135827745197 3.1201373380431656 3.1703350260085896 3.2556552608520017 3.3191836681423768 3.3637294699896634 3.3939921453923834 3.5326837725369042 3.8726501704233489 4.0927531119110965 4.6386098704120151 4.6865145587448955 5.5054171627486674 5.5249824755274171 5.6842408390263648 5.9000438486778579 5.9030002530518768 5.9729665495056219 6.7348287500397968 6.7424459828062639 6.7526366146401235 6.7618531966730133 6.9703556322240354 7.2675872667553598 7.2892335777116299 8.9664264876309012 9.1432662087553052 9.6374716843539101 + @CHECKOUT-I, Total execution time (CPU/WALL): 1803.19/ 323.91 seconds. +--executable xvtran finished with status 0 in 324.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330699067 + PPPH 119662959 + PPHH 10837345 + PHPH 5639107 + PHHH 1023519 + HHHH 24649 + + TOTAL 467886646 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.142194647085 a.u. + E2(AA) = -0.383947969248 a.u. + E2(AB) = -1.796459495561 a.u. + E2(TOT) = -2.564355434057 a.u. + Total MP2 energy = -1828.706550081141 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 144 144]-0.07487 [ 12 12 33 33]-0.07487 [ 26 26 220 220]-0.07075 +[ 29 29 299 299]-0.07075 [ 29 26 299 220]-0.06067 [ 26 29 220 299]-0.06067 +[ 26 19 220 144]-0.05836 [ 19 26 144 220]-0.05836 [ 29 12 299 33]-0.05836 +[ 12 29 33 299]-0.05836 [ 29 19 299 144]-0.05356 [ 19 29 144 299]-0.05356 +[ 12 26 33 220]-0.05356 [ 26 12 220 33]-0.05356 [ 19 12 144 33]-0.05136 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7848842120. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 82.98/ 66.52 seconds. +--executable xintprc finished with status 0 in 67.04 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.564355434057 a.u. + The total correlation energy is -2.046981719896 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12625001E+00. + Largest element of DIIS residual : -0.12625001E+00. + The total correlation energy is -2.513220259292 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13340698E+00. + Largest element of DIIS residual : -0.35448818E-01. + The total correlation energy is -2.305888415714 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.50790642E-01. + Largest element of DIIS residual : -0.20152972E-01. + The total correlation energy is -2.308718176783 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15069781E-01. + Largest element of DIIS residual : -0.91047446E-02. + The total correlation energy is -2.333294874904 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43242754E-02. + Largest element of DIIS residual : -0.42515877E-02. + The total correlation energy is -2.334405323822 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35096881E-02. + Largest element of DIIS residual : -0.23723540E-02. + The total correlation energy is -2.333475726236 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16244995E-02. + Largest element of DIIS residual : -0.76953817E-03. + The total correlation energy is -2.334551095041 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56592882E-03. + Largest element of DIIS residual : -0.37171329E-03. + The total correlation energy is -2.334325198338 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14977054E-03. + Largest element of DIIS residual : 0.13393653E-03. + The total correlation energy is -2.334210051779 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19085346E-03. + Largest element of DIIS residual : -0.75378241E-04. + The total correlation energy is -2.334270838290 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.73045118E-04. + Largest element of DIIS residual : 0.51852878E-04. + The total correlation energy is -2.334247593874 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35397814E-04. + Largest element of DIIS residual : 0.24887782E-04. + The total correlation energy is -2.334262640522 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15608879E-04. + Largest element of DIIS residual : -0.15012043E-04. + The total correlation energy is -2.334266002954 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13703115E-04. + Largest element of DIIS residual : 0.55265082E-05. + The total correlation energy is -2.334262722750 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.62202677E-05. + Largest element of DIIS residual : -0.22249284E-05. + The total correlation energy is -2.334264119047 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.31018029E-05. + Largest element of DIIS residual : -0.16273732E-05. + The total correlation energy is -2.334265077239 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15598963E-05. + Largest element of DIIS residual : -0.57011674E-06. + The total correlation energy is -2.334264450034 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64525713E-06. + Largest element of DIIS residual : -0.49666228E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.334264746190 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 299 ]-0.12048 [ 26 220 ]-0.12048 [ 11 34 ]-0.11047 +[ 11 35 ]-0.08208 [ 27 299 ]-0.06444 [ 22 220 ]-0.06444 +[ 11 38 ] 0.05794 [ 11 37 ] 0.04845 [ 17 143 ] 0.04614 +[ 11 51 ]-0.04130 [ 8 32 ] 0.03856 [ 15 142 ] 0.03856 +[ 16 144 ]-0.03561 [ 9 33 ]-0.03561 [ 24 223 ] 0.03333 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.2980119199. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 220 220]-0.05809 [ 29 29 299 299]-0.05809 [ 19 19 144 144]-0.05252 +[ 12 12 33 33]-0.05252 [ 29 26 299 220]-0.03972 [ 26 29 220 299]-0.03972 +[ 26 19 220 144]-0.03389 [ 19 26 144 220]-0.03389 [ 29 12 299 33]-0.03389 +[ 12 29 33 299]-0.03389 [ 26 11 220 34] 0.03205 [ 11 26 34 220] 0.03205 +[ 29 11 299 34] 0.03205 [ 11 29 34 299] 0.03205 [ 29 19 299 144]-0.02857 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7467608174. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.564355434057 -1828.706550081141 DIIS + 1 -2.046981719896 -1828.189176366981 DIIS + 2 -2.513220259292 -1828.655414906376 DIIS + 3 -2.305888415714 -1828.448083062799 DIIS + 4 -2.308718176783 -1828.450912823868 DIIS + 5 -2.333294874904 -1828.475489521988 DIIS + 6 -2.334405323822 -1828.476599970906 DIIS + 7 -2.333475726236 -1828.475670373321 DIIS + 8 -2.334551095041 -1828.476745742126 DIIS + 9 -2.334325198338 -1828.476519845422 DIIS + 10 -2.334210051779 -1828.476404698864 DIIS + 11 -2.334270838290 -1828.476465485374 DIIS + 12 -2.334247593874 -1828.476442240959 DIIS + 13 -2.334262640522 -1828.476457287607 DIIS + 14 -2.334266002954 -1828.476460650038 DIIS + 15 -2.334262722750 -1828.476457369835 DIIS + 16 -2.334264119047 -1828.476458766132 DIIS + 17 -2.334265077239 -1828.476459724324 DIIS + 18 -2.334264746190 -1828.476459393275 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476459393275 + E(CCSD + T(CCSD)) = -1828.670689979677 + E(CCSD(T)) = -1828.635315328918 + @CHECKOUT-I, Total execution time (CPU/WALL): 456775.90/ 16724.53 seconds. +--executable xvcc finished with status 0 in 16724.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.71817215E-01. + Largest element of DIIS residual : 0.71817215E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.70218173E-01. + Largest element of DIIS residual : 0.80341131E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10377702E-01. + Largest element of DIIS residual : 0.28194448E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20079507E-02. + Largest element of DIIS residual : -0.15761126E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13428709E-02. + Largest element of DIIS residual : 0.63992245E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.58897663E-03. + Largest element of DIIS residual : -0.49566042E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30272669E-03. + Largest element of DIIS residual : 0.24028928E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18395510E-03. + Largest element of DIIS residual : -0.11813995E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96896231E-04. + Largest element of DIIS residual : 0.75871716E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.46363929E-04. + Largest element of DIIS residual : -0.22580199E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23746130E-04. + Largest element of DIIS residual : -0.99001898E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91889235E-05. + Largest element of DIIS residual : 0.37449140E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27601828E-05. + Largest element of DIIS residual : -0.29273715E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17431051E-05. + Largest element of DIIS residual : 0.12672010E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13934668E-05. + Largest element of DIIS residual : -0.13568082E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.72053494E-06. + Largest element of DIIS residual : -0.54949298E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9685.61/ 540.41 seconds. +--executable xlambda finished with status 0 in 540.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.24 seconds. +--executable xprepfc2f finished with status 0 in 0.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.142194647084580 0.0000000000D+00 + + + calling reload -8934198484809 -8934198485177 -8934198330665 -8934198195241 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999801 + E(SCF)= -1826.142194647084580 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3561798002 -7111.8632125019 A1' A1 (1) + 2 2 -31.9405484587 -869.1465101162 A1' A1 (1) + 3 225 -27.4252476488 -746.2789286121 A2'' B2 (3) + 4 135 -27.4147394269 -745.9929853562 E' B1 (2) + 5 3 -27.4147394269 -745.9929853561 E' A1 (1) + 6 226 -20.6807008437 -562.7504796377 E B2 (3) + 7 4 -20.6807005858 -562.7504726205 E A1 (1) + 8 5 -20.6580565800 -562.1342978986 A1 (1) + 9 6 -20.6580565565 -562.1342972567 A1 (1) + 10 136 -20.6580565565 -562.1342972567 B1 (2) + 11 227 -11.4023234464 -310.2729949509 E B2 (3) + 12 7 -11.4023229220 -310.2729806812 E A1 (1) + 13 8 -11.3879161546 -309.8809526104 A1 (1) + 14 137 -11.3879138249 -309.8808892156 B1 (2) + 15 9 -11.3879138249 -309.8808892156 A1 (1) + 16 10 -4.1343938726 -112.5025767949 A1' A1 (1) + 17 228 -2.7229647903 -74.0956388930 A2'' B2 (3) + 18 11 -2.7111941599 -73.7753437564 E' A1 (1) + 19 138 -2.7111941599 -73.7753437563 E' B1 (2) + 20 12 -1.5280556689 -41.5805086625 A1' A1 (1) + 21 229 -1.5278961894 -41.5761690049 A2'' B2 (3) + 22 13 -1.5064048511 -40.9913599591 A1' A1 (1) + 23 139 -1.5061897632 -40.9855071209 E' B1 (2) + 24 14 -1.5061897632 -40.9855071209 E' A1 (1) + 25 15 -0.8661653805 -23.5695582573 A1' A1 (1) + 26 230 -0.8262341690 -22.4829747504 A2'' B2 (3) + 27 16 -0.8077156493 -21.9790602120 E' A1 (1) + 28 140 -0.8077156493 -21.9790602120 E' B1 (2) + 29 17 -0.8068352174 -21.9551024426 A1' A1 (1) + 30 18 -0.7321783726 -19.9235864148 A1' A1 (1) + 31 231 -0.6742507221 -18.3472949069 E'' B2 (3) + 32 315 -0.6742507221 -18.3472949069 E'' A2 (4) + 33 232 -0.6702370061 -18.2380761409 A2'' B2 (3) + 34 19 -0.6698197847 -18.2267229708 E' A1 (1) + 35 141 -0.6698197847 -18.2267229708 E' B1 (2) + 36 20 -0.6491865824 -17.6652649930 E' A1 (1) + 37 142 -0.6491865824 -17.6652649930 E' B1 (2) + 38 143 -0.6378583306 -17.3570075876 A2' B1 (2) + 39 233 -0.6310311240 -17.1712298524 E'' B2 (3) + 40 316 -0.6310311240 -17.1712298524 E'' A2 (4) + 41 21 -0.6255293801 -17.0215197911 E' A1 (1) + 42 144 -0.6255293801 -17.0215197911 E' B1 (2) + 43 22 -0.6082202617 -16.5505147338 A1' A1 (1) + 44 234 -0.6033860252 -16.4189684687 A2'' B2 (3) + 45 317 -0.4816509988 -13.1063899924 E'' A2 (4) + 46 235 -0.4816509988 -13.1063899924 E'' B2 (3) + 47 145 -0.3496827731 -9.5153520070 E' B1 (2) + 48 23 -0.3496827731 -9.5153520070 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698521613 1.9007739434 A1' A1 (1) + 50 236 0.0947574358 2.5784809148 E'' B2 (3) + 51 318 0.0947574358 2.5784809148 E'' A2 (4) + 52 237 0.0993051988 2.7022318382 A2'' B2 (3) + 53 25 0.1025718209 2.7911211444 E' A1 (1) + 54 146 0.1025718209 2.7911211444 E' B1 (2) + 55 26 0.1328670898 3.6154973214 E' A1 (1) + 56 147 0.1328670898 3.6154973214 E' B1 (2) + 57 148 0.1388077345 3.7771504826 A2' B1 (2) + 58 238 0.1462595693 3.9799252173 A2'' B2 (3) + 59 27 0.1487030144 4.0464147369 E' A1 (1) + 60 149 0.1487030144 4.0464147372 E' B1 (2) + 61 239 0.2124971006 5.7823400762 E'' B2 (3) + 62 319 0.2124971006 5.7823400762 E'' A2 (4) + 63 28 0.2533699160 6.8945459263 A1' A1 (1) + 64 29 0.3279682928 8.9244709591 A1' A1 (1) + 65 30 0.3299717151 8.9789868498 E' A1 (1) + 66 150 0.3299717153 8.9789868558 E' B1 (2) + 67 31 0.3476487319 9.4600029312 A1' A1 (1) + 68 240 0.3916062284 10.6561472218 A2'' B2 (3) + 69 241 0.4085798782 11.1180237154 E'' B2 (3) + 70 320 0.4085798782 11.1180237155 E'' A2 (4) + 71 32 0.4159173452 11.3176863420 A1' A1 (1) + 72 321 0.4440343778 12.0827896973 E'' A2 (4) + 73 242 0.4440343778 12.0827896973 E'' B2 (3) + 74 33 0.4611763414 12.5492462416 E' A1 (1) + 75 151 0.4611763416 12.5492462451 E' B1 (2) + 76 34 0.4862508519 13.2315583588 E' A1 (1) + 77 152 0.4862508519 13.2315583603 E' B1 (2) + 78 243 0.5117241200 13.9247212234 A2'' B2 (3) + 79 153 0.5260472115 14.3144723582 A2' B1 (2) + 80 154 0.5564102413 15.1406924026 E' B1 (2) + 81 35 0.5564102413 15.1406924027 E' A1 (1) + 82 36 0.5888992436 16.0247631014 A1' A1 (1) + 83 322 0.6043079841 16.4440562483 E'' A2 (4) + 84 244 0.6043079841 16.4440562483 E'' B2 (3) + 85 37 0.6445792694 17.5398936303 A1' A1 (1) + 86 245 0.6484187903 17.6443723053 A2'' B2 (3) + 87 38 0.6679196144 18.1750167068 E' A1 (1) + 88 155 0.6679196149 18.1750167226 E' B1 (2) + 89 39 0.6936851404 18.8761323147 E' A1 (1) + 90 156 0.6936851405 18.8761323159 E' B1 (2) + 91 40 0.7114447564 19.3593960339 A1' A1 (1) + 92 246 0.7240249279 19.7017199035 A2'' B2 (3) + 93 247 0.7545044148 20.5311089086 A2'' B2 (3) + 94 157 0.7619903971 20.7348128429 E' B1 (2) + 95 41 0.7619903971 20.7348128429 E' A1 (1) + 96 42 0.7620161892 20.7355146823 A1' A1 (1) + 97 323 0.8179511827 22.2575832336 A1'' A2 (4) + 98 158 0.8404594676 22.8700648049 E' B1 (2) + 99 43 0.8404594676 22.8700648051 E' A1 (1) + 100 324 0.8464283649 23.0324867568 E'' A2 (4) + 101 248 0.8464283649 23.0324867568 E'' B2 (3) + 102 325 0.8696355085 23.6639852396 E'' A2 (4) + 103 249 0.8696355085 23.6639852397 E'' B2 (3) + 104 44 0.8890574120 24.1924821016 E' A1 (1) + 105 159 0.8890574120 24.1924821023 E' B1 (2) + 106 45 0.8927429890 24.2927717520 A1' A1 (1) + 107 160 0.9016532366 24.5352319155 A2' B1 (2) + 108 250 0.9171054435 24.9557078421 A2'' B2 (3) + 109 46 0.9443313772 25.6965631620 E' A1 (1) + 110 161 0.9443313772 25.6965631621 E' B1 (2) + 111 251 0.9781370904 26.6164633833 E'' B2 (3) + 112 326 0.9781370904 26.6164633833 E'' A2 (4) + 113 327 0.9940148407 27.0485189359 E'' A2 (4) + 114 252 0.9940148407 27.0485189359 E'' B2 (3) + 115 253 1.0677728116 29.0555753610 A2'' B2 (3) + 116 47 1.0783758469 29.3440986189 A1' A1 (1) + 117 48 1.0884836278 29.6191453195 E' A1 (1) + 118 162 1.0884836281 29.6191453285 E' B1 (2) + 119 49 1.1167720579 30.3889126380 E' A1 (1) + 120 163 1.1167720582 30.3889126452 E' B1 (2) + 121 254 1.1439853659 31.1294243959 E'' B2 (3) + 122 328 1.1439853659 31.1294243960 E'' A2 (4) + 123 164 1.1700609814 31.8389779661 A2' B1 (2) + 124 50 1.2005346629 32.6682089984 A1' A1 (1) + 125 51 1.2496728833 34.0053279518 E' A1 (1) + 126 165 1.2496728851 34.0053279997 E' B1 (2) + 127 52 1.2902546231 35.1096132316 A1' A1 (1) + 128 255 1.2942413780 35.2180983497 A2'' B2 (3) + 129 53 1.3326325842 36.2627761789 E' A1 (1) + 130 166 1.3326325847 36.2627761941 E' B1 (2) + 131 54 1.3599957509 37.0073658004 A1' A1 (1) + 132 256 1.4459809019 39.3471407109 E'' B2 (3) + 133 329 1.4459809019 39.3471407109 E'' A2 (4) + 134 55 1.4879800099 40.4899945416 E' A1 (1) + 135 167 1.4879800101 40.4899945461 E' B1 (2) + 136 257 1.4882910220 40.4984576095 A2'' B2 (3) + 137 56 1.5028466462 40.8945362799 A1' A1 (1) + 138 57 1.5642857848 42.5663802363 E' A1 (1) + 139 168 1.5642857848 42.5663802371 E' B1 (2) + 140 258 1.6132643298 43.8991542027 A2'' B2 (3) + 141 259 1.7173027160 46.7301826177 E'' B2 (3) + 142 330 1.7173027160 46.7301826177 E'' A2 (4) + 143 58 1.7540077555 47.7289775203 A1' A1 (1) + 144 59 1.7574424012 47.8224389818 E' A1 (1) + 145 169 1.7574424012 47.8224389822 E' B1 (2) + 146 331 1.7738538365 48.2690168412 A1'' A2 (4) + 147 260 1.8327537122 49.8717639392 E'' B2 (3) + 148 332 1.8327537122 49.8717639392 E'' A2 (4) + 149 261 1.8793772259 51.1404542468 E'' B2 (3) + 150 333 1.8793772259 51.1404542468 E'' A2 (4) + 151 60 1.8902510873 51.4363470589 E' A1 (1) + 152 170 1.8902510873 51.4363470592 E' B1 (2) + 153 61 1.9435948691 52.8879051568 A1' A1 (1) + 154 62 1.9547970122 53.1927309695 E' A1 (1) + 155 171 1.9547970123 53.1927309707 E' B1 (2) + 156 63 2.0420648435 55.5674093848 A1' A1 (1) + 157 172 2.1842746533 59.4371350409 A2' B1 (2) + 158 64 2.1889691488 59.5648787595 E' A1 (1) + 159 173 2.1889691490 59.5648787644 E' B1 (2) + 160 262 2.1933270963 59.6834645402 A2'' B2 (3) + 161 263 2.2204658348 60.4219471574 E'' B2 (3) + 162 334 2.2204658348 60.4219471574 E'' A2 (4) + 163 174 2.2940125758 62.4232557245 E' B1 (2) + 164 65 2.2940125758 62.4232557250 E' A1 (1) + 165 264 2.2948715723 62.4466302067 E'' B2 (3) + 166 335 2.2948715723 62.4466302069 E'' A2 (4) + 167 66 2.2968155510 62.4995285566 A1' A1 (1) + 168 265 2.3483537989 63.9019555810 A2'' B2 (3) + 169 175 2.3857932602 64.9207351166 A2' B1 (2) + 170 266 2.3860638475 64.9280981699 E'' B2 (3) + 171 336 2.3860638475 64.9280981700 E'' A2 (4) + 172 67 2.3977502934 65.2461025314 A1' A1 (1) + 173 68 2.4102362772 65.5858634235 E' A1 (1) + 174 176 2.4102362774 65.5858634277 E' B1 (2) + 175 267 2.4374524797 66.3264539435 A2'' B2 (3) + 176 268 2.5013267225 68.0645604555 E'' B2 (3) + 177 337 2.5013267225 68.0645604556 E'' A2 (4) + 178 177 2.5252248033 68.7148602942 E' B1 (2) + 179 69 2.5252248033 68.7148602950 E' A1 (1) + 180 70 2.5268862546 68.7600706821 A1' A1 (1) + 181 71 2.5436323376 69.2157547674 E' A1 (1) + 182 178 2.5436323377 69.2157547694 E' B1 (2) + 183 269 2.5496641575 69.3798889301 A2'' B2 (3) + 184 72 2.5901268559 70.4809349305 E' A1 (1) + 185 179 2.5901268562 70.4809349383 E' B1 (2) + 186 73 2.6288216812 71.5338746577 A1' A1 (1) + 187 270 2.7300142489 74.2874644133 E'' B2 (3) + 188 338 2.7300142489 74.2874644133 E'' A2 (4) + 189 180 2.7479089024 74.7744026904 A2' B1 (2) + 190 271 2.7708007469 75.3973214487 A2'' B2 (3) + 191 74 2.7916088104 75.9635376424 E' A1 (1) + 192 181 2.7916088108 75.9635376541 E' B1 (2) + 193 75 2.8080515774 76.4109680786 A1' A1 (1) + 194 339 2.8556145980 77.7052236680 A1'' A2 (4) + 195 182 2.8559764659 77.7150705950 A2' B1 (2) + 196 76 2.9035709786 79.0101831284 E' A1 (1) + 197 183 2.9035709787 79.0101831312 E' B1 (2) + 198 272 2.9194009808 79.4409393865 A2'' B2 (3) + 199 273 2.9223786292 79.5219653185 E'' B2 (3) + 200 340 2.9223786292 79.5219653185 E'' A2 (4) + 201 77 2.9265891023 79.6365381163 A1' A1 (1) + 202 184 2.9383778379 79.9573259205 A2' B1 (2) + 203 185 2.9832523276 81.1784228649 E' B1 (2) + 204 78 2.9832523276 81.1784228662 E' A1 (1) + 205 274 2.9832997669 81.1797137546 A2'' B2 (3) + 206 79 3.0793643668 83.7937644145 E' A1 (1) + 207 186 3.0793643669 83.7937644166 E' B1 (2) + 208 341 3.0999135828 84.3529370077 A1'' A2 (4) + 209 342 3.1201373380 84.9032533661 E'' A2 (4) + 210 275 3.1201373380 84.9032533662 E'' B2 (3) + 211 276 3.1703350260 86.2692018992 E'' B2 (3) + 212 343 3.1703350260 86.2692018992 E'' A2 (4) + 213 80 3.1749336200 86.3943360024 E' A1 (1) + 214 187 3.1749336200 86.3943360024 E' B1 (2) + 215 277 3.1869270019 86.7206925175 A2'' B2 (3) + 216 81 3.2220652674 87.6768533311 A1' A1 (1) + 217 344 3.2556552609 88.5908835213 A1'' A2 (4) + 218 278 3.3191836681 90.3195793688 E'' B2 (3) + 219 345 3.3191836681 90.3195793688 E'' A2 (4) + 220 82 3.3407165901 90.9055199631 A1' A1 (1) + 221 83 3.3473065282 91.0848412973 E' A1 (1) + 222 188 3.3473065282 91.0848412975 E' B1 (2) + 223 346 3.3637294700 91.5317322618 E'' A2 (4) + 224 279 3.3637294700 91.5317322618 E'' B2 (3) + 225 84 3.3754186099 91.8498099304 E' A1 (1) + 226 189 3.3754186100 91.8498099324 E' B1 (2) + 227 85 3.3834585064 92.0685866346 E' A1 (1) + 228 190 3.3834585067 92.0685866450 E' B1 (2) + 229 280 3.3939921454 92.3552215249 E'' B2 (3) + 230 347 3.3939921454 92.3552215249 E'' A2 (4) + 231 86 3.4612333251 94.1849470470 A1' A1 (1) + 232 191 3.4614424256 94.1906369590 A2' B1 (2) + 233 281 3.4838702897 94.8009301690 A2'' B2 (3) + 234 87 3.5289645050 96.0280061499 A1' A1 (1) + 235 348 3.5326837725 96.1292125655 E'' A2 (4) + 236 282 3.5326837725 96.1292125655 E'' B2 (3) + 237 88 3.6067962348 98.1459151914 E' A1 (1) + 238 192 3.6067962348 98.1459151915 E' B1 (2) + 239 89 3.7803763550 102.8692703928 E' A1 (1) + 240 193 3.7803763563 102.8692704274 E' B1 (2) + 241 283 3.7915480725 103.1732682808 A2'' B2 (3) + 242 90 3.8341072736 104.3313630179 A1' A1 (1) + 243 91 3.8685794872 105.2693996386 E' A1 (1) + 244 194 3.8685794877 105.2693996540 E' B1 (2) + 245 349 3.8726501704 105.3801685615 E'' A2 (4) + 246 284 3.8726501704 105.3801685615 E'' B2 (3) + 247 285 3.9156579660 106.5504701766 A2'' B2 (3) + 248 92 3.9928171976 108.6500796099 E' A1 (1) + 249 195 3.9928171976 108.6500796101 E' B1 (2) + 250 196 4.0504267158 110.2177142980 A2' B1 (2) + 251 93 4.0746938606 110.8780568792 E' A1 (1) + 252 197 4.0746938606 110.8780568795 E' B1 (2) + 253 350 4.0927531119 111.3694740898 E'' A2 (4) + 254 286 4.0927531119 111.3694740898 E'' B2 (3) + 255 287 4.1055531443 111.7177806790 A2'' B2 (3) + 256 94 4.1247191099 112.2393131177 A1' A1 (1) + 257 95 4.2856183776 116.6176047789 A1' A1 (1) + 258 288 4.6386098704 126.2229916266 E'' B2 (3) + 259 351 4.6386098704 126.2229916268 E'' A2 (4) + 260 96 4.6430871637 126.3448249705 E' A1 (1) + 261 198 4.6430871637 126.3448249706 E' B1 (2) + 262 289 4.6742453934 127.1926835060 A2'' B2 (3) + 263 97 4.6760511815 127.2418214974 E' A1 (1) + 264 199 4.6760511815 127.2418214980 E' B1 (2) + 265 352 4.6865145587 127.5265444677 E'' A2 (4) + 266 290 4.6865145587 127.5265444677 E'' B2 (3) + 267 200 4.7033893550 127.9857310177 A2' B1 (2) + 268 98 4.7761705875 129.9662090399 A1' A1 (1) + 269 291 4.9405438216 134.4390321333 A2'' B2 (3) + 270 99 4.9467613480 134.6082196285 A1' A1 (1) + 271 100 4.9825956644 135.5833209515 E' A1 (1) + 272 201 4.9825956649 135.5833209639 E' B1 (2) + 273 101 5.1118420340 139.1002934666 E' A1 (1) + 274 202 5.1118420341 139.1002934713 E' B1 (2) + 275 102 5.1183550347 139.2775212278 A1' A1 (1) + 276 103 5.3558190194 145.7392447572 A1' A1 (1) + 277 292 5.3953767689 146.8156658470 A2'' B2 (3) + 278 353 5.5054171627 149.8100171925 A1'' A2 (4) + 279 203 5.5055500450 149.8136331029 A2' B1 (2) + 280 104 5.5066878169 149.8445934487 A1' A1 (1) + 281 293 5.5072577850 149.8601030697 A2'' B2 (3) + 282 204 5.5245032601 150.3293763049 A2' B1 (2) + 283 354 5.5249824755 150.3424164199 E'' A2 (4) + 284 294 5.5249824755 150.3424164199 E'' B2 (3) + 285 105 5.5252346147 150.3492774763 E' A1 (1) + 286 205 5.5252346147 150.3492774763 E' B1 (2) + 287 295 5.5263958331 150.3808758352 A2'' B2 (3) + 288 296 5.6842408390 154.6760568086 E'' B2 (3) + 289 355 5.6842408390 154.6760568087 E'' A2 (4) + 290 206 5.8559618925 159.3488242323 E' B1 (2) + 291 106 5.8559618925 159.3488242324 E' A1 (1) + 292 356 5.9000438487 160.5483552432 A1'' A2 (4) + 293 297 5.9030002531 160.6288030961 E'' B2 (3) + 294 357 5.9030002531 160.6288030961 E'' A2 (4) + 295 107 5.9247543116 161.2207611248 A1' A1 (1) + 296 108 5.9250909328 161.2299210525 E' A1 (1) + 297 207 5.9250909328 161.2299210525 E' B1 (2) + 298 298 5.9729665495 162.5326828140 E'' B2 (3) + 299 358 5.9729665495 162.5326828140 E'' A2 (4) + 300 109 6.1779373738 168.1102224990 E' A1 (1) + 301 208 6.1779373738 168.1102224999 E' B1 (2) + 302 110 6.4174542232 174.6278073195 A1' A1 (1) + 303 299 6.7348287500 183.2640072507 E'' B2 (3) + 304 359 6.7348287500 183.2640072507 E'' A2 (4) + 305 111 6.7390198956 183.3780541205 E' A1 (1) + 306 209 6.7390198956 183.3780541205 E' B1 (2) + 307 300 6.7424459828 183.4712826919 E'' B2 (3) + 308 360 6.7424459828 183.4712826919 E'' A2 (4) + 309 361 6.7526366146 183.7485838819 A1'' A2 (4) + 310 301 6.7618531967 183.9993798292 E'' B2 (3) + 311 362 6.7618531967 183.9993798292 E'' A2 (4) + 312 210 6.7693069391 184.2022064718 E' B1 (2) + 313 112 6.7693069391 184.2022064718 E' A1 (1) + 314 113 6.7815174300 184.5344708214 A1' A1 (1) + 315 302 6.8072949799 185.2359136149 A2'' B2 (3) + 316 211 6.8341556986 185.9668309301 A2' B1 (2) + 317 114 6.8416912798 186.1718845192 E' A1 (1) + 318 212 6.8416912798 186.1718845194 E' B1 (2) + 319 115 6.8640868520 186.7812990199 E' A1 (1) + 320 213 6.8640868520 186.7812990200 E' B1 (2) + 321 116 6.9604417064 189.4032479062 A1' A1 (1) + 322 303 6.9703556322 189.6730195428 E'' B2 (3) + 323 363 6.9703556322 189.6730195428 E'' A2 (4) + 324 304 6.9765824970 189.8424611490 A2'' B2 (3) + 325 117 7.0201925368 191.0291506615 E' A1 (1) + 326 214 7.0201925369 191.0291506645 E' B1 (2) + 327 118 7.0896602897 192.9194643184 A1' A1 (1) + 328 305 7.2675872668 197.7611035086 E'' B2 (3) + 329 364 7.2675872668 197.7611035086 E'' A2 (4) + 330 119 7.2717551491 197.8745173525 E' A1 (1) + 331 215 7.2717551491 197.8745173528 E' B1 (2) + 332 306 7.2870819923 198.2915819592 A2'' B2 (3) + 333 307 7.2892335777 198.3501295753 E'' B2 (3) + 334 365 7.2892335777 198.3501295753 E'' A2 (4) + 335 120 7.2977720966 198.5824744859 E' A1 (1) + 336 216 7.2977720966 198.5824744860 E' B1 (2) + 337 217 7.2993683404 198.6259104895 A2' B1 (2) + 338 121 7.4612458775 203.0308222147 A1' A1 (1) + 339 308 7.5021925165 204.1450369080 A2'' B2 (3) + 340 122 7.5112719940 204.3921020497 E' A1 (1) + 341 218 7.5112719940 204.3921020504 E' B1 (2) + 342 123 7.5365402366 205.0796858868 A1' A1 (1) + 343 124 8.0462772114 218.9503341426 A1' A1 (1) + 344 219 8.1993754234 223.1163482873 E' B1 (2) + 345 125 8.1993754234 223.1163482879 E' A1 (1) + 346 126 8.2237661654 223.7800541178 A1' A1 (1) + 347 309 8.3526980280 227.2884684649 A2'' B2 (3) + 348 366 8.9664264876 243.9888688828 A1'' A2 (4) + 349 127 9.0700972367 246.8098933820 E' A1 (1) + 350 220 9.0700972367 246.8098933820 E' B1 (2) + 351 310 9.0984915814 247.5825427840 A2'' B2 (3) + 352 311 9.1432662088 248.8009223347 E'' B2 (3) + 353 367 9.1432662088 248.8009223347 E'' A2 (4) + 354 128 9.2294725714 251.1467167206 E' A1 (1) + 355 221 9.2294725715 251.1467167223 E' B1 (2) + 356 129 9.4610992280 257.4495984787 A1' A1 (1) + 357 368 9.6374716844 262.2489370096 E'' A2 (4) + 358 312 9.6374716844 262.2489370096 E'' B2 (3) + 359 222 9.8559668899 268.1944938176 A2' B1 (2) + 360 130 9.9809884142 271.5965024498 E' A1 (1) + 361 223 9.9809884143 271.5965024513 E' B1 (2) + 362 131 10.1913215054 277.3199568353 A1' A1 (1) + 363 313 10.2988697774 280.2464940989 A2'' B2 (3) + 364 132 14.6624622794 398.9858826736 A1' A1 (1) + 365 133 14.8364320939 403.7198419950 A1' A1 (1) + 366 224 14.8933418398 405.2684349090 E' B1 (2) + 367 134 14.8933418398 405.2684349102 E' A1 (1) + 368 314 15.0532434692 409.6195794552 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 22.35/ 6.73 seconds. +--executable xvscf finished with status 0 in 6.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50216780 AO integrals were read. + 58759277 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99178511 AO integrals were read. + 116388048 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191062184 AO integrals were read. + 227954938 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145964857 AO integrals were read. + 175738346 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3561798 1 185 1.9547970 2 + 2 -31.9405485 1 186 2.1842747 2 + 3 -27.4147394 1 187 2.1889691 2 + 4 -20.6807006 1 188 2.2940126 2 + 5 -20.6580566 1 189 2.3857933 2 + 6 -20.6580566 1 190 2.4102363 2 + 7 -11.4023229 1 191 2.5252248 2 + 8 -11.3879162 1 192 2.5436323 2 + 9 -11.3879138 1 193 2.5901269 2 + 10 -4.1343939 1 194 2.7479089 2 + 11 -2.7111942 1 195 2.7916088 2 + 12 -1.5280557 1 196 2.8559765 2 + 13 -1.5064049 1 197 2.9035710 2 + 14 -1.5061898 1 198 2.9383778 2 + 15 -0.8661654 1 199 2.9832523 2 + 16 -0.8077156 1 200 3.0793644 2 + 17 -0.8068352 1 201 3.1749336 2 + 18 -0.7321784 1 202 3.3473065 2 + 19 -0.6698198 1 203 3.3754186 2 + 20 -0.6491866 1 204 3.3834585 2 + 21 -0.6255294 1 205 3.4614424 2 + 22 -0.6082203 1 206 3.6067962 2 + 23 -0.3496828 1 207 3.7803764 2 + 24 -27.4147394 2 208 3.8685795 2 + 25 -20.6580566 2 209 3.9928172 2 + 26 -11.3879138 2 210 4.0504267 2 + 27 -2.7111942 2 211 4.0746939 2 + 28 -1.5061898 2 212 4.6430872 2 + 29 -0.8077156 2 213 4.6760512 2 + 30 -0.6698198 2 214 4.7033894 2 + 31 -0.6491866 2 215 4.9825957 2 + 32 -0.6378583 2 216 5.1118420 2 + 33 -0.6255294 2 217 5.5055500 2 + 34 -0.3496828 2 218 5.5245033 2 + 35 -27.4252476 3 219 5.5252346 2 + 36 -20.6807008 3 220 5.8559619 2 + 37 -11.4023234 3 221 5.9250909 2 + 38 -2.7229648 3 222 6.1779374 2 + 39 -1.5278962 3 223 6.7390199 2 + 40 -0.8262342 3 224 6.7693069 2 + 41 -0.6742507 3 225 6.8341557 2 + 42 -0.6702370 3 226 6.8416913 2 + 43 -0.6310311 3 227 6.8640869 2 + 44 -0.6033860 3 228 7.0201925 2 + 45 -0.4816510 3 229 7.2717551 2 + 46 -0.6742507 4 230 7.2977721 2 + 47 -0.6310311 4 231 7.2993683 2 + 48 -0.4816510 4 232 7.5112720 2 + 49 0.0698522 1 233 8.1993754 2 + 50 0.1025718 1 234 9.0700972 2 + 51 0.1328671 1 235 9.2294726 2 + 52 0.1487030 1 236 9.8559669 2 + 53 0.2533699 1 237 9.9809884 2 + 54 0.3279683 1 238 14.8933418 2 + 55 0.3299717 1 239 0.0947574 3 + 56 0.3476487 1 240 0.0993052 3 + 57 0.4159173 1 241 0.1462596 3 + 58 0.4611763 1 242 0.2124971 3 + 59 0.4862509 1 243 0.3916062 3 + 60 0.5564102 1 244 0.4085799 3 + 61 0.5888992 1 245 0.4440344 3 + 62 0.6445793 1 246 0.5117241 3 + 63 0.6679196 1 247 0.6043080 3 + 64 0.6936851 1 248 0.6484188 3 + 65 0.7114448 1 249 0.7240249 3 + 66 0.7619904 1 250 0.7545044 3 + 67 0.7620162 1 251 0.8464284 3 + 68 0.8404595 1 252 0.8696355 3 + 69 0.8890574 1 253 0.9171054 3 + 70 0.8927430 1 254 0.9781371 3 + 71 0.9443314 1 255 0.9940148 3 + 72 1.0783758 1 256 1.0677728 3 + 73 1.0884836 1 257 1.1439854 3 + 74 1.1167721 1 258 1.2942414 3 + 75 1.2005347 1 259 1.4459809 3 + 76 1.2496729 1 260 1.4882910 3 + 77 1.2902546 1 261 1.6132643 3 + 78 1.3326326 1 262 1.7173027 3 + 79 1.3599958 1 263 1.8327537 3 + 80 1.4879800 1 264 1.8793772 3 + 81 1.5028466 1 265 2.1933271 3 + 82 1.5642858 1 266 2.2204658 3 + 83 1.7540078 1 267 2.2948716 3 + 84 1.7574424 1 268 2.3483538 3 + 85 1.8902511 1 269 2.3860638 3 + 86 1.9435949 1 270 2.4374525 3 + 87 1.9547970 1 271 2.5013267 3 + 88 2.0420648 1 272 2.5496642 3 + 89 2.1889691 1 273 2.7300142 3 + 90 2.2940126 1 274 2.7708007 3 + 91 2.2968156 1 275 2.9194010 3 + 92 2.3977503 1 276 2.9223786 3 + 93 2.4102363 1 277 2.9832998 3 + 94 2.5252248 1 278 3.1201373 3 + 95 2.5268863 1 279 3.1703350 3 + 96 2.5436323 1 280 3.1869270 3 + 97 2.5901269 1 281 3.3191837 3 + 98 2.6288217 1 282 3.3637295 3 + 99 2.7916088 1 283 3.3939921 3 + 100 2.8080516 1 284 3.4838703 3 + 101 2.9035710 1 285 3.5326838 3 + 102 2.9265891 1 286 3.7915481 3 + 103 2.9832523 1 287 3.8726502 3 + 104 3.0793644 1 288 3.9156580 3 + 105 3.1749336 1 289 4.0927531 3 + 106 3.2220653 1 290 4.1055531 3 + 107 3.3407166 1 291 4.6386099 3 + 108 3.3473065 1 292 4.6742454 3 + 109 3.3754186 1 293 4.6865146 3 + 110 3.3834585 1 294 4.9405438 3 + 111 3.4612333 1 295 5.3953768 3 + 112 3.5289645 1 296 5.5072578 3 + 113 3.6067962 1 297 5.5249825 3 + 114 3.7803764 1 298 5.5263958 3 + 115 3.8341073 1 299 5.6842408 3 + 116 3.8685795 1 300 5.9030003 3 + 117 3.9928172 1 301 5.9729665 3 + 118 4.0746939 1 302 6.7348288 3 + 119 4.1247191 1 303 6.7424460 3 + 120 4.2856184 1 304 6.7618532 3 + 121 4.6430872 1 305 6.8072950 3 + 122 4.6760512 1 306 6.9703556 3 + 123 4.7761706 1 307 6.9765825 3 + 124 4.9467613 1 308 7.2675873 3 + 125 4.9825957 1 309 7.2870820 3 + 126 5.1118420 1 310 7.2892336 3 + 127 5.1183550 1 311 7.5021925 3 + 128 5.3558190 1 312 8.3526980 3 + 129 5.5066878 1 313 9.0984916 3 + 130 5.5252346 1 314 9.1432662 3 + 131 5.8559619 1 315 9.6374717 3 + 132 5.9247543 1 316 10.2988698 3 + 133 5.9250909 1 317 15.0532435 3 + 134 6.1779374 1 318 0.0947574 4 + 135 6.4174542 1 319 0.2124971 4 + 136 6.7390199 1 320 0.4085799 4 + 137 6.7693069 1 321 0.4440344 4 + 138 6.7815174 1 322 0.6043080 4 + 139 6.8416913 1 323 0.8179512 4 + 140 6.8640869 1 324 0.8464284 4 + 141 6.9604417 1 325 0.8696355 4 + 142 7.0201925 1 326 0.9781371 4 + 143 7.0896603 1 327 0.9940148 4 + 144 7.2717551 1 328 1.1439854 4 + 145 7.2977721 1 329 1.4459809 4 + 146 7.4612459 1 330 1.7173027 4 + 147 7.5112720 1 331 1.7738538 4 + 148 7.5365402 1 332 1.8327537 4 + 149 8.0462772 1 333 1.8793772 4 + 150 8.1993754 1 334 2.2204658 4 + 151 8.2237662 1 335 2.2948716 4 + 152 9.0700972 1 336 2.3860638 4 + 153 9.2294726 1 337 2.5013267 4 + 154 9.4610992 1 338 2.7300142 4 + 155 9.9809884 1 339 2.8556146 4 + 156 10.1913215 1 340 2.9223786 4 + 157 14.6624623 1 341 3.0999136 4 + 158 14.8364321 1 342 3.1201373 4 + 159 14.8933418 1 343 3.1703350 4 + 160 0.1025718 2 344 3.2556553 4 + 161 0.1328671 2 345 3.3191837 4 + 162 0.1388077 2 346 3.3637295 4 + 163 0.1487030 2 347 3.3939921 4 + 164 0.3299717 2 348 3.5326838 4 + 165 0.4611763 2 349 3.8726502 4 + 166 0.4862509 2 350 4.0927531 4 + 167 0.5260472 2 351 4.6386099 4 + 168 0.5564102 2 352 4.6865146 4 + 169 0.6679196 2 353 5.5054172 4 + 170 0.6936851 2 354 5.5249825 4 + 171 0.7619904 2 355 5.6842408 4 + 172 0.8404595 2 356 5.9000438 4 + 173 0.8890574 2 357 5.9030003 4 + 174 0.9016532 2 358 5.9729665 4 + 175 0.9443314 2 359 6.7348288 4 + 176 1.0884836 2 360 6.7424460 4 + 177 1.1167721 2 361 6.7526366 4 + 178 1.1700610 2 362 6.7618532 4 + 179 1.2496729 2 363 6.9703556 4 + 180 1.3326326 2 364 7.2675873 4 + 181 1.4879800 2 365 7.2892336 4 + 182 1.5642858 2 366 8.9664265 4 + 183 1.7574424 2 367 9.1432662 4 + 184 1.8902511 2 368 9.6374717 4 +------------------------------------------------------------------------ + -261.35617980017679 -31.940548458709216 -27.414739426887778 -20.680700585789552 -20.658056580047230 -20.658056556460423 -11.402322922001723 -11.387916154618393 -11.387913824904091 -4.1343938726371245 -2.7111941598809430 -1.5280556688838998 -1.5064048511061912 -1.5061897632489101 -0.86616538052583458 -0.80771564932573015 -0.80683521744755460 -0.73217837262899388 -0.66981978471452996 -0.64918658244425831 -0.62552938014501158 -0.60822026173835053 -0.34968277309203805 -27.414739426889120 -20.658056556460188 -11.387913824904151 -2.7111941598803817 -1.5061897632490502 -0.80771564932520257 -0.66981978471437620 -0.64918658244421223 -0.63785833055444519 -0.62552938014481652 -0.34968277309274515 -27.425247648823124 -20.680700843666528 -11.402323446405193 -2.7229647902782106 -1.5278961893911145 -0.82623416898442670 -0.67425072210555514 -0.67023700606405612 -0.63103112399608952 -0.60338602515450079 -0.48165099876539913 -0.67425072210551518 -0.63103112399601258 -0.48165099876566903 6.9852161333593010E-002 0.10257182089420613 0.13286708978573905 0.14870301437595304 0.25336991600041681 0.32796829282543760 0.32997171506455764 0.34764873186284789 0.41591734516471912 0.46117634142776076 0.48625085186785383 0.55641024126172323 0.58889924359500645 0.64457926936048315 0.66791961436392788 0.69368514041308116 0.71144475638545335 0.76199039711249672 0.76201618923435399 0.84045946760461610 0.88905741196519039 0.89274298902242177 0.94433137721310001 1.0783758468842715 1.0884836277554266 1.1167720579030944 1.2005346629472577 1.2496728832905255 1.2902546230559420 1.3326325841583262 1.3599957509089156 1.4879800099239564 1.5028466461548464 1.5642857847627172 1.7540077554574973 1.7574424011744738 1.8902510873034362 1.9435948690781590 1.9547970122480358 2.0420648435249720 2.1889691488270300 2.2940125758162009 2.2968155509716128 2.3977502934088939 2.4102362772011361 2.5252248033436770 2.5268862546005835 2.5436323376125243 2.5901268558989345 2.6288216812127452 2.7916088103916024 2.8080515773648242 2.9035709786213655 2.9265891022763442 2.9832523276325018 3.0793643668427144 3.1749336199655449 3.2220652674009478 3.3407165900698832 3.3473065282419379 3.3754186099342096 3.3834585063625950 3.4612333251300003 3.5289645049762774 3.6067962348228328 3.7803763550207883 3.8341072735733035 3.8685794871625303 3.9928171975961186 4.0746938606277485 4.1247191099347393 4.2856183775990928 4.6430871636806765 4.6760511814832126 4.7761705874848239 4.9467613479907167 4.9825956644137559 5.1118420339688919 5.1183550347463216 5.3558190193723227 5.5066878168594799 5.5252346147280882 5.8559618924916457 5.9247543116390933 5.9250909328074304 6.1779373737757330 6.4174542232017204 6.7390198956402285 6.7693069390867411 6.7815174299953735 6.8416912798062821 6.8640868519731919 6.9604417064014177 7.0201925368300158 7.0896602896877088 7.2717551490786629 7.2977720965809487 7.4612458775126056 7.5112719939736925 7.5365402365688769 8.0462772114189498 8.1993754234439589 8.2237661653698719 9.0700972366584125 9.2294725714182579 9.4610992280052386 9.9809884142018372 10.191321505369931 14.662462279428960 14.836432093894514 14.893341839805807 0.10257182089562977 0.13286708978621248 0.13880773450702158 0.14870301438709049 0.32997171528674496 0.46117634155628695 0.48625085192628831 0.52604721148582190 0.55641024125945970 0.66791961494261320 0.69368514045766028 0.76199039710940608 0.84045946759612522 0.88905741199151900 0.90165323662047470 0.94433137721756055 1.0884836280859220 1.1167720581658711 1.1700609813944014 1.2496728850518759 1.3326325847177241 1.4879800100898510 1.5642857847918072 1.7574424011900107 1.8902510873146159 1.9547970122926723 2.1842746532645316 2.1889691490051235 2.2940125758012178 2.3857932602068748 2.4102362773552555 2.5252248033152451 2.5436323376855130 2.5901268561857655 2.7479089023615506 2.7916088108234627 2.8559764659019584 2.9035709787238027 2.9383778378768879 2.9832523275876879 3.0793643669222943 3.1749336199656795 3.3473065282474130 3.3754186100073058 3.3834585067444514 3.4614424255628626 3.6067962348243325 3.7803763562935662 3.8685794877303046 3.9928171976022102 4.0504267158266378 4.0746938606398269 4.6430871636840152 4.6760511815069661 4.7033893549766352 4.9825956648694527 5.1118420341416755 5.5055500450205681 5.5245032600904818 5.5252346147282418 5.8559618924905275 5.9250909328075290 6.1779373738081658 6.7390198956404630 6.7693069390863165 6.8341556986066943 6.8416912798108367 6.8640868519769214 7.0201925369406846 7.2717551490900298 7.2977720965868889 7.2993683404389147 7.5112719939990038 8.1993754234211966 9.0700972366593291 9.2294725714790946 9.8559668898573261 9.9809884142574266 14.893341839761055 9.4757435774086074E-002 9.9305198800265240E-002 0.14625956934441892 0.21249710061586768 0.39160622836259290 0.40857987820605601 0.44403437780926547 0.51172411996663347 0.60430798414573705 0.64841879025066063 0.72402492787331263 0.75450441481632824 0.84642836485778616 0.86963550848540616 0.91710544353031787 0.97813709035127927 0.99401484071111867 1.0677728116168028 1.1439853659146155 1.2942413780281723 1.4459809019082239 1.4882910219650740 1.6132643297612896 1.7173027159533423 1.8327537121532027 1.8793772258865860 2.1933270963435030 2.2204658348035946 2.2948715722655781 2.3483537989112278 2.3860638474522133 2.4374524796678316 2.5013267225309010 2.5496641574667902 2.7300142488644670 2.7708007468928764 2.9194009807848227 2.9223786291774099 2.9832997669114816 3.1201373380432793 3.1703350260083023 3.1869270019348908 3.3191836681417599 3.3637294699897522 3.3939921453923070 3.4838702897023213 3.5326837725372671 3.7915480725167252 3.8726501704238916 3.9156579660178741 4.0927531119123639 4.1055531443147508 4.6386098704033598 4.6742453934187953 4.6865145587458761 4.9405438215709534 5.3953767689356749 5.5072577849775746 5.5249824755274561 5.5263958331207910 5.6842408390247918 5.9030002530517587 5.9729665495052329 6.7348287500390329 6.7424459828058474 6.7618531966729778 6.8072949798982094 6.9703556322233835 6.9765824970497654 7.2675872667542123 7.2870819922806973 7.2892335777112933 7.5021925165335279 8.3526980280205567 9.0984915814295366 9.1432662087550760 9.6374716843543649 10.298869777378844 15.053243469246377 9.4757435774088614E-002 0.21249710061592195 0.40857987820971348 0.44403437780917909 0.60430798414541242 0.81795118265081623 0.84642836485758699 0.86963550848537208 0.97813709035210150 0.99401484071038726 1.1439853659204031 1.4459809019084651 1.7173027159538150 1.7738538365233634 1.8327537121532709 1.8793772258869179 2.2204658348038588 2.2948715722720134 2.3860638474562452 2.5013267225350324 2.7300142488645105 2.8556145979701553 2.9223786291774858 3.0999135827745197 3.1201373380431656 3.1703350260085896 3.2556552608520017 3.3191836681423768 3.3637294699896634 3.3939921453923834 3.5326837725369042 3.8726501704233489 4.0927531119110965 4.6386098704120151 4.6865145587448955 5.5054171627486674 5.5249824755274171 5.6842408390263648 5.9000438486778579 5.9030002530518768 5.9729665495056219 6.7348287500397968 6.7424459828062639 6.7526366146401235 6.7618531966730133 6.9703556322240354 7.2675872667553598 7.2892335777116299 8.9664264876309012 9.1432662087553052 9.6374716843539101 + @CHECKOUT-I, Total execution time (CPU/WALL): 1904.43/ 349.64 seconds. +--executable xvtran finished with status 0 in 349.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330699067 + PPPH 198306300 + PPHH 29765418 + PHPH 15292211 + PHHH 4597169 + HHHH 180444 + + TOTAL 578840609 + @CHECKOUT-I, Total execution time (CPU/WALL): 77.99/ 73.95 seconds. +--executable xintprc finished with status 0 in 74.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 12.98/ 13.11 seconds. +--executable xfillfc finished with status 0 in 13.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00161 2.00137 2.00137 2.00033 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98057 1.98034 1.98034 1.98034 1.98025 + 1.96150 1.96098 1.96096 1.96096 1.96051 1.95407 1.93833 1.93833 + 1.93779 1.93758 1.93758 1.93674 1.93674 1.93553 1.93109 1.93109 + 1.93107 1.93107 1.92772 1.91646 1.89818 1.89818 1.87866 1.87866 + 0.11648 0.11648 0.10551 0.10551 0.07761 0.07573 0.07369 0.07343 + 0.07343 0.06253 0.06253 0.02729 0.02600 0.02600 0.02561 0.02370 + 0.02233 0.02233 0.01957 0.01782 0.01782 0.01545 0.01287 0.01287 + 0.01242 0.01238 0.01210 0.01156 0.01156 0.01034 0.00945 0.00945 + 0.00928 0.00913 0.00913 0.00891 0.00888 0.00888 0.00882 0.00882 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00799 0.00799 0.00757 + 0.00714 0.00714 0.00710 0.00699 0.00699 0.00690 0.00690 0.00667 + 0.00667 0.00622 0.00622 0.00558 0.00555 0.00555 0.00550 0.00539 + 0.00539 0.00456 0.00446 0.00446 0.00430 0.00400 0.00400 0.00342 + 0.00342 0.00325 0.00313 0.00313 0.00312 0.00299 0.00275 0.00275 + 0.00259 0.00259 0.00246 0.00241 0.00240 0.00240 0.00222 0.00222 + 0.00222 0.00222 0.00221 0.00181 0.00170 0.00170 0.00169 0.00165 + 0.00165 0.00149 0.00149 0.00145 0.00143 0.00143 0.00139 0.00138 + 0.00138 0.00138 0.00117 0.00116 0.00112 0.00109 0.00109 0.00104 + 0.00104 0.00093 0.00093 0.00089 0.00089 0.00089 0.00086 0.00086 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00051 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2527.23/ 392.63 seconds. +--executable xdens finished with status 0 in 393.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 164.53/ 136.14 seconds. +--executable xanti finished with status 0 in 136.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2248.49/ 74.37 seconds. +--executable xbcktrn finished with status 0 in 74.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000004 + C #2 y -2.6919407099 + C #2 z 0.0000000000 + C #3 x -2.3094931501 + C #3 z -1.3333864918 + C #4 z 1.3333864920 + O #5 y 3.3234993585 + O #5 z -0.0000000000 + O #6 x 2.8145520635 + O #6 z 1.6249823916 + O #7 z -1.6249823914 + + + FE#1 0.0000000000 0.0000000000 -0.0000000004 + C #2 1 0.0000000000 -1.3459703550 0.0000000000 + C #2 2 0.0000000000 1.3459703550 0.0000000000 + C #3 1 -1.1547465751 0.0000000000 -0.6666932459 + C #3 2 1.1547465751 0.0000000000 -0.6666932459 + C #4 0.0000000000 0.0000000000 1.3333864920 + O #5 1 0.0000000000 1.6617496792 -0.0000000000 + O #5 2 0.0000000000 -1.6617496792 -0.0000000000 + O #6 1 1.4072760317 0.0000000000 0.8124911958 + O #6 2 -1.4072760317 0.0000000000 0.8124911958 + O #7 0.0000000000 0.0000000000 -1.6249823914 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000126 + C #2 y -17.3501399736 + C #2 z -0.0000000002 + C #3 x -17.8813891448 + C #3 z -10.3238248415 + C #4 z 10.3238248361 + O #5 y -119.1754299335 + O #5 z 0.0000000000 + O #6 x -100.9361989060 + O #6 z -58.2755416105 + O #7 z 58.2755416035 + + + FE#1 0.0000000000 0.0000000000 0.0000000126 + C #2 1 0.0000000000 -8.6750699868 -0.0000000001 + C #2 2 0.0000000000 8.6750699868 -0.0000000001 + C #3 1 -8.9406945724 0.0000000000 -5.1619124208 + C #3 2 8.9406945724 0.0000000000 -5.1619124208 + C #4 0.0000000000 0.0000000000 10.3238248361 + O #5 1 0.0000000000 -59.5877149667 0.0000000000 + O #5 2 0.0000000000 59.5877149667 0.0000000000 + O #6 1 -50.4680994530 0.0000000000 -29.1377708053 + O #6 2 50.4680994530 0.0000000000 -29.1377708053 + O #7 0.0000000000 0.0000000000 58.2755416035 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000001 + C #2 y -0.9447269277 + C #2 z -0.0000000000 + C #3 x -0.7809663912 + C #3 z -0.4508911564 + C #4 z 0.4508911562 + O #5 y 1.4724355448 + O #5 z 0.0000000000 + O #6 x 1.2263901472 + O #6 z 0.7080566816 + O #7 z -0.7080566813 + + + FE#1 0.0000000000 0.0000000000 -0.0000000001 + C #2 1 0.0000000000 -0.4723634639 -0.0000000000 + C #2 2 0.0000000000 0.4723634639 -0.0000000000 + C #3 1 -0.3904831956 0.0000000000 -0.2254455782 + C #3 2 0.3904831956 0.0000000000 -0.2254455782 + C #4 0.0000000000 0.0000000000 0.4508911562 + O #5 1 0.0000000000 0.7362177724 0.0000000000 + O #5 2 0.0000000000 -0.7362177724 0.0000000000 + O #6 1 0.6131950736 0.0000000000 0.3540283408 + O #6 2 -0.6131950736 0.0000000000 0.3540283408 + O #7 0.0000000000 0.0000000000 -0.7080566813 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.92 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000121 + C #2 y 2.1342238655 + C #2 z 0.0000000002 + C #3 x 4.7186284110 + C #3 z 2.7243013887 + C #4 z -2.7243013832 + O #5 y 68.3378272653 + O #5 z -0.0000000000 + O #6 x 57.4556197833 + O #6 z 33.1720175494 + O #7 z -33.1720175429 + + + FE#1 0.0000000000 0.0000000000 -0.0000000121 + C #2 1 0.0000000000 1.0671119327 0.0000000001 + C #2 2 0.0000000000 -1.0671119327 0.0000000001 + C #3 1 2.3593142055 0.0000000000 1.3621506943 + C #3 2 -2.3593142055 0.0000000000 1.3621506943 + C #4 0.0000000000 0.0000000000 -2.7243013832 + O #5 1 0.0000000000 34.1689136326 -0.0000000000 + O #5 2 0.0000000000 -34.1689136326 -0.0000000000 + O #6 1 28.7278098916 0.0000000000 16.5860087747 + O #6 2 -28.7278098916 0.0000000000 16.5860087747 + O #7 0.0000000000 0.0000000000 -33.1720175429 + + + Evaluation of 2e integral derivatives required 8617.54 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0001894649 + C #2 z -0.0000000000 + C #3 x -0.0000395128 + C #3 z -0.0000228127 + C #4 z 0.0000228127 + O #5 y 0.0000277539 + O #5 z 0.0000000000 + O #6 x -0.0002172148 + O #6 z -0.0001254090 + O #7 z 0.0001254090 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0000947325 -0.0000000000 + C #2 2 0.0000000000 -0.0000947325 -0.0000000000 + C #3 1 -0.0000197564 0.0000000000 -0.0000114064 + C #3 2 0.0000197564 0.0000000000 -0.0000114064 + C #4 0.0000000000 0.0000000000 0.0000228127 + O #5 1 0.0000000000 0.0000138770 0.0000000000 + O #5 2 0.0000000000 -0.0000138770 0.0000000000 + O #6 1 -0.0001086074 0.0000000000 -0.0000627045 + O #6 2 0.0001086074 0.0000000000 -0.0000627045 + O #7 0.0000000000 0.0000000000 0.0001254090 + + + Molecular gradient norm 0.343E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8621.43/ 595.51 seconds. +--executable xvdint finished with status 0 in 596.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000396 + 0.000000000000000 0.000094732462208 -0.000000000000198 + 0.000000000000000 -0.000094732462208 -0.000000000000198 + -0.000019756399339 0.000000000000000 -0.000011406362905 + 0.000019756399339 0.000000000000000 -0.000011406362905 + 0.000000000000000 0.000000000000000 0.000022812725242 + 0.000000000000000 0.000013876970968 0.000000000000031 + 0.000000000000000 -0.000013876970968 0.000000000000031 + -0.000108607396290 0.000000000000000 -0.000062704509229 + 0.000108607396290 0.000000000000000 -0.000062704509229 + 0.000000000000000 0.000000000000000 0.000125409019140 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.423002389743503 -0.000094732462208 + [rFeCE] 3.430800705366709 0.000022812725193 + [a90 ] 1.570796326794897 -0.000000000000093 + [rFeCE] 3.430800705366709 0.000022812725193 + [a120 ] 2.094395102393195 -0.000000000000080 + [dn90 ] -1.570796326794897 -0.000000000000398 + [rFeCE] 3.430800705366709 0.000022812725193 + [a120 ] 2.094395102393195 -0.000000000000080 + [d90 ] 1.570796326794897 -0.000000000000036 + [rFeCA] 3.423002389743503 -0.000094732462208 + [a90 ] 1.570796326794897 -0.000000000000093 + [dn90 ] -1.570796326794897 -0.000000000000398 + [rFeOA] 5.588369266560306 -0.000013876970968 + [a90 ] 1.570796326794897 -0.000000000000093 + [d90 ] 1.570796326794897 -0.000000000000036 + [rFeOA] 5.588369266560306 -0.000013876970968 + [a90 ] 1.570796326794897 -0.000000000000093 + [dn90 ] -1.570796326794897 -0.000000000000398 + [rFeOE] 5.601327969673735 0.000125409018941 + [a90 ] 1.570796326794897 -0.000000000000093 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.601327969673735 0.000125409018941 + [a90 ] 1.570796326794897 -0.000000000000093 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.601327969673735 0.000125409018941 + [a90 ] 1.570796326794897 -0.000000000000093 + [d0 ] -0.000000000000000 0.000000000000000 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.496671 -0.150442 -0.886782 -0.310295 + rFeCE -0.150442 1.540886 -0.325080 -0.943730 + rFeOA -0.886782 -0.325080 1.403279 -0.123659 + rFeOE -0.310295 -0.943730 -0.123659 1.397765 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.481232 0.485084 0.579667 0.443955 + rFeCE 0.499706 -0.452915 -0.471199 0.568449 + rFeOA 0.497104 0.534419 -0.520744 -0.442843 + rFeOE 0.521151 -0.523410 0.413260 -0.532598 + The eigenvalues of the Hessian matrix: + 0.08839 0.99498 2.19439 2.56085 + Gradients along Hessian eigenvectors: + 0.00006 -0.00021 0.00000 -0.00014 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00042. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000947325 -0.0000728762 1.8113748486 1.8113019724 + rFeCE 0.0000228127 -0.0001202109 1.8155015395 1.8153813286 + rFeOA -0.0000138770 -0.0000909449 2.9572376474 2.9571467025 + rFeOE 0.0001254090 -0.0001484199 2.9640950978 2.9639466778 +-------------------------------------------------------------------------- + Minimum force: 0.000013877 / RMS force: 0.000079710 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0268188168 0.0268188168 0.0312070449 + Rotational constants (in MHz): + 804.0080139364 804.0080139364 935.5638015786 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.42286467 0.00000000 + C 6 -2.97096383 0.00000000 -1.71528677 + C 6 0.00000000 -0.00000000 3.43057354 + C 6 2.97096383 -0.00000000 -1.71528677 + C 6 -0.00000000 3.42286467 0.00000000 + O 8 0.00000000 -5.58819741 -0.00000000 + O 8 -0.00000000 5.58819741 0.00000000 + O 8 -4.85064942 0.00000000 -2.80052375 + O 8 -0.00000000 -0.00000000 5.60104750 + O 8 4.85064942 -0.00000000 -2.80052375 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.81130 0.00000 + C [ 3] 1.81538 2.56445 0.00000 + C [ 4] 1.81538 2.56445 3.14433 0.00000 + C [ 5] 1.81538 2.56445 3.14433 3.14433 0.00000 + C [ 6] 1.81130 3.62260 2.56445 2.56445 2.56445 + O [ 7] 2.95715 1.14584 3.46992 3.46992 3.46992 + O [ 8] 2.95715 4.76845 3.46992 3.46992 3.46992 + O [ 9] 2.96395 3.47359 1.14857 4.17867 4.17867 + O [10] 2.96395 3.47359 4.17867 1.14857 4.17867 + O [11] 2.96395 3.47359 4.17867 4.17867 1.14857 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76845 0.00000 + O [ 8] 1.14584 5.91429 0.00000 + O [ 9] 3.47359 4.18685 4.18685 0.00000 + O [10] 3.47359 4.18685 4.18685 5.13371 0.00000 + O [11] 3.47359 4.18685 4.18685 5.13371 5.13371 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0268188168 0.0312070449 0.0268188168 + Rotational constants (in MHz): + 804.0080139364 935.5638015786 804.0080139364 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.36/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 801.0815247592 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.19/ 0.19 SECONDS. + @TWOEL-I, 50217534 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 191066165 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 99179968 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 145968262 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 486431929. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4202.57/ 190.48 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4203.74/ 190.79 seconds. +--executable xvmol finished with status 0 in 190.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.66/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.142592556304407 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.142391134173067 0.1157570467D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.142290423972099 0.7645348414D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 3 -1826.142240066914383 0.6972645970D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 4 -1826.142214891747699 0.3499297818D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 5 -1826.142202304023158 0.2562559248D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 6 -1826.142196010187490 0.1481030912D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 7 -1826.142192863285800 0.6576696019D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.142189716466874 0.3114652163D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.142189716420035 0.1430942221D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.142189716414578 0.7529663244D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.142189716389112 0.3076159438D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.142189716436405 0.3632448222D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.142189716427765 0.7175379269D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.142189716433677 0.2635473351D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.142189716415487 0.2566953228D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.142189716429584 0.2899508456D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.142189716444136 0.3157202455D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.142189716411849 0.5915916335D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.142189716446410 0.3038642626D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.142189716407756 0.2485905259D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.142189716445046 0.2174370817D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000327 + E(SCF)= -1826.142189716452322 0.7221426568D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3561972775 -7111.8636880841 A1' A1 (1) + 2 2 -31.9405762337 -869.1472659118 A1' A1 (1) + 3 225 -27.4252727106 -746.2796105776 A2'' B2 (3) + 4 135 -27.4147666287 -745.9937255564 E' B1 (2) + 5 3 -27.4147666287 -745.9937255564 E' A1 (1) + 6 226 -20.6806964046 -562.7503588446 E B2 (3) + 7 4 -20.6806961467 -562.7503518267 E A1 (1) + 8 5 -20.6580490955 -562.1340942327 A1 (1) + 9 136 -20.6580490718 -562.1340935892 B1 (2) + 10 6 -20.6580490718 -562.1340935892 A1 (1) + 11 227 -11.4023176453 -310.2728370953 E B2 (3) + 12 7 -11.4023171206 -310.2728228171 E A1 (1) + 13 8 -11.3879031517 -309.8805987832 A1 (1) + 14 9 -11.3879008208 -309.8805353548 A1 (1) + 15 137 -11.3879008208 -309.8805353548 B1 (2) + 16 10 -4.1344223445 -112.5033515550 A1' A1 (1) + 17 228 -2.7229922719 -74.0963867066 A2'' B2 (3) + 18 138 -2.7112238817 -73.7761525293 E' B1 (2) + 19 11 -2.7112238817 -73.7761525292 E' A1 (1) + 20 12 -1.5280664869 -41.5808030357 A1' A1 (1) + 21 229 -1.5279069331 -41.5764613550 A2'' B2 (3) + 22 13 -1.5064205387 -40.9917868390 A1' A1 (1) + 23 139 -1.5062053775 -40.9859320070 E' B1 (2) + 24 14 -1.5062053775 -40.9859320070 E' A1 (1) + 25 15 -0.8661804595 -23.5699685761 A1' A1 (1) + 26 230 -0.8262343777 -22.4829804306 A2'' B2 (3) + 27 140 -0.8077155076 -21.9790563543 E' B1 (2) + 28 16 -0.8077155076 -21.9790563543 E' A1 (1) + 29 17 -0.8068347115 -21.9550886741 A1' A1 (1) + 30 18 -0.7321914145 -19.9239413033 A1' A1 (1) + 31 231 -0.6742672178 -18.3477437764 E'' B2 (3) + 32 315 -0.6742672178 -18.3477437764 E'' A2 (4) + 33 232 -0.6702511454 -18.2384608927 A2'' B2 (3) + 34 141 -0.6698324060 -18.2270664137 E' B1 (2) + 35 19 -0.6698324060 -18.2270664137 E' A1 (1) + 36 142 -0.6492024455 -17.6656966481 E' B1 (2) + 37 20 -0.6492024455 -17.6656966481 E' A1 (1) + 38 143 -0.6378678740 -17.3572672776 A2' B1 (2) + 39 233 -0.6310394482 -17.1714563658 E'' B2 (3) + 40 316 -0.6310394482 -17.1714563658 E'' A2 (4) + 41 144 -0.6255382009 -17.0217598163 E' B1 (2) + 42 21 -0.6255382009 -17.0217598163 E' A1 (1) + 43 22 -0.6082399416 -16.5510502495 A1' A1 (1) + 44 234 -0.6033844404 -16.4189253440 A2'' B2 (3) + 45 235 -0.4816642198 -13.1067497559 E'' B2 (3) + 46 317 -0.4816642198 -13.1067497559 E'' A2 (4) + 47 23 -0.3496994916 -9.5158069411 E' A1 (1) + 48 145 -0.3496994916 -9.5158069411 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698509909 1.9007420946 A1' A1 (1) + 50 236 0.0947721855 2.5788822743 E'' B2 (3) + 51 318 0.0947721855 2.5788822743 E'' A2 (4) + 52 237 0.0993097661 2.7023561195 A2'' B2 (3) + 53 146 0.1025758516 2.7912308251 E' B1 (2) + 54 25 0.1025758516 2.7912308252 E' A1 (1) + 55 147 0.1328805860 3.6158645718 E' B1 (2) + 56 26 0.1328805860 3.6158645718 E' A1 (1) + 57 148 0.1388259314 3.7776456449 A2' B1 (2) + 58 238 0.1462726414 3.9802809256 A2'' B2 (3) + 59 149 0.1487215141 4.0469181402 E' B1 (2) + 60 27 0.1487215141 4.0469181411 E' A1 (1) + 61 239 0.2125194704 5.7829487892 E'' B2 (3) + 62 319 0.2125194704 5.7829487892 E'' A2 (4) + 63 28 0.2533663473 6.8944488162 A1' A1 (1) + 64 29 0.3279734411 8.9246110513 A1' A1 (1) + 65 150 0.3299779152 8.9791555631 E' B1 (2) + 66 30 0.3299779155 8.9791555723 E' A1 (1) + 67 31 0.3476412895 9.4598004145 A1' A1 (1) + 68 240 0.3916106542 10.6562676538 A2'' B2 (3) + 69 320 0.4085780263 11.1179733217 E'' A2 (4) + 70 241 0.4085780263 11.1179733217 E'' B2 (3) + 71 32 0.4159242689 11.3178747477 A1' A1 (1) + 72 321 0.4440301039 12.0826733994 E'' A2 (4) + 73 242 0.4440301039 12.0826733994 E'' B2 (3) + 74 151 0.4611693271 12.5490553731 E' B1 (2) + 75 33 0.4611693279 12.5490553927 E' A1 (1) + 76 152 0.4862568790 13.2317223657 E' B1 (2) + 77 34 0.4862568791 13.2317223668 E' A1 (1) + 78 243 0.5117155402 13.9244877552 A2'' B2 (3) + 79 153 0.5260488013 14.3145156187 A2' B1 (2) + 80 154 0.5564147334 15.1408146406 E' B1 (2) + 81 35 0.5564147334 15.1408146406 E' A1 (1) + 82 36 0.5889042956 16.0249005747 A1' A1 (1) + 83 322 0.6043105295 16.4441255111 E'' A2 (4) + 84 244 0.6043105295 16.4441255112 E'' B2 (3) + 85 37 0.6446245621 17.5411261073 A1' A1 (1) + 86 245 0.6484433070 17.6450394395 A2'' B2 (3) + 87 155 0.6679559864 18.1760064404 E' B1 (2) + 88 38 0.6679559876 18.1760064732 E' A1 (1) + 89 156 0.6936829101 18.8760716257 E' B1 (2) + 90 39 0.6936829102 18.8760716266 E' A1 (1) + 91 40 0.7114649970 19.3599468094 A1' A1 (1) + 92 246 0.7240390805 19.7021050148 A2'' B2 (3) + 93 247 0.7545295686 20.5317933773 A2'' B2 (3) + 94 157 0.7620144127 20.7354663408 E' B1 (2) + 95 41 0.7620144127 20.7354663409 E' A1 (1) + 96 42 0.7620380449 20.7361094051 A1' A1 (1) + 97 323 0.8179611824 22.2578553409 A1'' A2 (4) + 98 158 0.8404690633 22.8703259183 E' B1 (2) + 99 43 0.8404690633 22.8703259186 E' A1 (1) + 100 324 0.8464418704 23.0328542602 E'' A2 (4) + 101 248 0.8464418704 23.0328542602 E'' B2 (3) + 102 325 0.8696675548 23.6648572634 E'' A2 (4) + 103 249 0.8696675548 23.6648572635 E'' B2 (3) + 104 159 0.8890740462 24.1929347420 E' B1 (2) + 105 44 0.8890740463 24.1929347439 E' A1 (1) + 106 45 0.8927917694 24.2940991345 A1' A1 (1) + 107 160 0.9016682018 24.5356391381 A2' B1 (2) + 108 250 0.9171228938 24.9561826884 A2'' B2 (3) + 109 161 0.9443637696 25.6974446026 E' B1 (2) + 110 46 0.9443637696 25.6974446037 E' A1 (1) + 111 251 0.9781635389 26.6171830845 E'' B2 (3) + 112 326 0.9781635389 26.6171830845 E'' A2 (4) + 113 327 0.9940412533 27.0492376601 E'' A2 (4) + 114 252 0.9940412533 27.0492376602 E'' B2 (3) + 115 253 1.0678000062 29.0563153621 A2'' B2 (3) + 116 47 1.0783745117 29.3440622866 A1' A1 (1) + 117 162 1.0885269828 29.6203250715 E' B1 (2) + 118 48 1.0885269845 29.6203251159 E' A1 (1) + 119 163 1.1167979393 30.3896169074 E' B1 (2) + 120 49 1.1167979406 30.3896169407 E' A1 (1) + 121 328 1.1439971153 31.1297441126 E'' A2 (4) + 122 254 1.1439971153 31.1297441127 E'' B2 (3) + 123 164 1.1701444597 31.8412495260 A2' B1 (2) + 124 50 1.2005695787 32.6691591045 A1' A1 (1) + 125 165 1.2496709141 34.0052743666 E' B1 (2) + 126 51 1.2496709166 34.0052744360 E' A1 (1) + 127 52 1.2902744493 35.1101527313 A1' A1 (1) + 128 255 1.2942736237 35.2189757993 A2'' B2 (3) + 129 166 1.3326578229 36.2634629608 E' B1 (2) + 130 53 1.3326578242 36.2634629943 E' A1 (1) + 131 54 1.3600186828 37.0079898082 A1' A1 (1) + 132 329 1.4460320548 39.3485326512 E'' A2 (4) + 133 256 1.4460320548 39.3485326512 E'' B2 (3) + 134 167 1.4880172540 40.4910080047 E' B1 (2) + 135 55 1.4880172546 40.4910080211 E' A1 (1) + 136 257 1.4883021714 40.4987610002 A2'' B2 (3) + 137 56 1.5028902079 40.8957216550 A1' A1 (1) + 138 168 1.5643793224 42.5689255249 E' B1 (2) + 139 57 1.5643793224 42.5689255258 E' A1 (1) + 140 258 1.6133721911 43.9020892595 A2'' B2 (3) + 141 330 1.7173102789 46.7303884167 E'' A2 (4) + 142 259 1.7173102789 46.7303884167 E'' B2 (3) + 143 58 1.7539880959 47.7284425558 A1' A1 (1) + 144 169 1.7574587676 47.8228843362 E' B1 (2) + 145 59 1.7574587677 47.8228843378 E' A1 (1) + 146 331 1.7738650012 48.2693206466 A1'' A2 (4) + 147 260 1.8327811022 49.8725092589 E'' B2 (3) + 148 332 1.8327811022 49.8725092589 E'' A2 (4) + 149 333 1.8794396593 51.1421531452 E'' A2 (4) + 150 261 1.8794396593 51.1421531452 E'' B2 (3) + 151 170 1.8902937218 51.4375072029 E' B1 (2) + 152 60 1.8902937219 51.4375072049 E' A1 (1) + 153 61 1.9436341167 52.8889731400 A1' A1 (1) + 154 171 1.9549185829 53.1960390754 E' B1 (2) + 155 62 1.9549185830 53.1960390787 E' A1 (1) + 156 63 2.0421621555 55.5700573788 A1' A1 (1) + 157 172 2.1843459610 59.4390754240 A2' B1 (2) + 158 173 2.1890199245 59.5662604357 E' B1 (2) + 159 64 2.1890199247 59.5662604407 E' A1 (1) + 160 262 2.1933936383 59.6852752391 A2'' B2 (3) + 161 334 2.2204945795 60.4227293406 E'' A2 (4) + 162 263 2.2204945795 60.4227293406 E'' B2 (3) + 163 174 2.2940094053 62.4231694503 E' B1 (2) + 164 65 2.2940094053 62.4231694519 E' A1 (1) + 165 335 2.2948463679 62.4459443609 E'' A2 (4) + 166 264 2.2948463679 62.4459443609 E'' B2 (3) + 167 66 2.2969248099 62.5025016418 A1' A1 (1) + 168 265 2.3483376358 63.9015157601 A2'' B2 (3) + 169 175 2.3857834097 64.9204670708 A2' B1 (2) + 170 336 2.3860567789 64.9279058236 E'' A2 (4) + 171 266 2.3860567789 64.9279058236 E'' B2 (3) + 172 67 2.3977843971 65.2470305393 A1' A1 (1) + 173 176 2.4102324003 65.5857579270 E' B1 (2) + 174 68 2.4102324005 65.5857579319 E' A1 (1) + 175 267 2.4374546263 66.3265123575 A2'' B2 (3) + 176 268 2.5013671875 68.0656615626 E'' B2 (3) + 177 337 2.5013671875 68.0656615627 E'' A2 (4) + 178 177 2.5252733848 68.7161822639 E' B1 (2) + 179 69 2.5252733849 68.7161822655 E' A1 (1) + 180 70 2.5268985729 68.7604058811 A1' A1 (1) + 181 178 2.5436792306 69.2170307910 E' B1 (2) + 182 71 2.5436792307 69.2170307926 E' A1 (1) + 183 269 2.5497156103 69.3812890328 A2'' B2 (3) + 184 179 2.5901252677 70.4808917126 E' B1 (2) + 185 72 2.5901252679 70.4808917194 E' A1 (1) + 186 73 2.6287829529 71.5328208072 A1' A1 (1) + 187 338 2.7300436321 74.2882639721 E'' A2 (4) + 188 270 2.7300436321 74.2882639721 E'' B2 (3) + 189 180 2.7478796812 74.7736075420 A2' B1 (2) + 190 271 2.7708383048 75.3983434518 A2'' B2 (3) + 191 181 2.7915532420 75.9620255506 E' B1 (2) + 192 74 2.7915532426 75.9620255655 E' A1 (1) + 193 75 2.8081219275 76.4128824043 A1' A1 (1) + 194 339 2.8556060634 77.7049914295 A1'' A2 (4) + 195 182 2.8559651349 77.7147622639 A2' B1 (2) + 196 183 2.9035535562 79.0097090394 E' B1 (2) + 197 76 2.9035535564 79.0097090446 E' A1 (1) + 198 272 2.9194232605 79.4415456471 A2'' B2 (3) + 199 273 2.9223938054 79.5223782852 E'' B2 (3) + 200 340 2.9223938054 79.5223782852 E'' A2 (4) + 201 77 2.9266370254 79.6378421719 A1' A1 (1) + 202 184 2.9384101916 79.9582063107 A2' B1 (2) + 203 185 2.9832620553 81.1786875683 E' B1 (2) + 204 78 2.9832620554 81.1786875709 E' A1 (1) + 205 274 2.9833257667 81.1804212461 A2'' B2 (3) + 206 186 3.0793942582 83.7945778006 E' B1 (2) + 207 79 3.0793942584 83.7945778049 E' A1 (1) + 208 341 3.0999368921 84.3535712874 A1'' A2 (4) + 209 342 3.1201645648 84.9039942447 E'' A2 (4) + 210 275 3.1201645648 84.9039942447 E'' B2 (3) + 211 343 3.1703543961 86.2697289875 E'' A2 (4) + 212 276 3.1703543961 86.2697289875 E'' B2 (3) + 213 187 3.1749926522 86.3959423524 E' B1 (2) + 214 80 3.1749926523 86.3959423528 E' A1 (1) + 215 277 3.1869604601 86.7216029614 A2'' B2 (3) + 216 81 3.2221413903 87.6789247413 A1' A1 (1) + 217 344 3.2556734190 88.5913776289 A1'' A2 (4) + 218 278 3.3192290364 90.3208139032 E'' B2 (3) + 219 345 3.3192290364 90.3208139032 E'' A2 (4) + 220 82 3.3407077448 90.9052792705 A1' A1 (1) + 221 188 3.3473452448 91.0858948285 E' B1 (2) + 222 83 3.3473452448 91.0858948295 E' A1 (1) + 223 346 3.3637687188 91.5328002758 E'' A2 (4) + 224 279 3.3637687188 91.5328002758 E'' B2 (3) + 225 189 3.3754637976 91.8510395500 E' B1 (2) + 226 84 3.3754637977 91.8510395518 E' A1 (1) + 227 190 3.3834414727 92.0681231242 E' B1 (2) + 228 85 3.3834414735 92.0681231474 E' A1 (1) + 229 347 3.3940658275 92.3572265164 E'' A2 (4) + 230 280 3.3940658275 92.3572265164 E'' B2 (3) + 231 86 3.4612918440 94.1865394250 A1' A1 (1) + 232 191 3.4615606032 94.1938527365 A2' B1 (2) + 233 281 3.4839185918 94.8022445364 A2'' B2 (3) + 234 87 3.5291586836 96.0332900179 A1' A1 (1) + 235 348 3.5327642955 96.1314037056 E'' A2 (4) + 236 282 3.5327642955 96.1314037056 E'' B2 (3) + 237 192 3.6068991748 98.1487163312 E' B1 (2) + 238 88 3.6068991748 98.1487163313 E' A1 (1) + 239 193 3.7803457365 102.8684372202 E' B1 (2) + 240 89 3.7803457380 102.8684372625 E' A1 (1) + 241 283 3.7915044733 103.1720818861 A2'' B2 (3) + 242 90 3.8341426382 104.3323253381 A1' A1 (1) + 243 194 3.8687175965 105.2731577835 E' B1 (2) + 244 91 3.8687175970 105.2731577975 E' A1 (1) + 245 349 3.8727614372 105.3831962850 E'' A2 (4) + 246 284 3.8727614372 105.3831962851 E'' B2 (3) + 247 285 3.9157917450 106.5541104866 A2'' B2 (3) + 248 195 3.9929462839 108.6535922270 E' B1 (2) + 249 92 3.9929462839 108.6535922274 E' A1 (1) + 250 196 4.0506090861 110.2226768446 A2' B1 (2) + 251 197 4.0748402000 110.8820389759 E' B1 (2) + 252 93 4.0748402000 110.8820389762 E' A1 (1) + 253 350 4.0929348299 111.3744188873 E'' A2 (4) + 254 286 4.0929348299 111.3744188873 E'' B2 (3) + 255 287 4.1056703428 111.7209698106 A2'' B2 (3) + 256 94 4.1248856203 112.2438440947 A1' A1 (1) + 257 95 4.2858939680 116.6251039750 A1' A1 (1) + 258 351 4.6386466340 126.2239920145 E'' A2 (4) + 259 288 4.6386466340 126.2239920146 E'' B2 (3) + 260 198 4.6431159087 126.3456071614 E' B1 (2) + 261 96 4.6431159087 126.3456071616 E' A1 (1) + 262 289 4.6743090167 127.1944147826 A2'' B2 (3) + 263 199 4.6761162873 127.2435931173 E' B1 (2) + 264 97 4.6761162874 127.2435931188 E' A1 (1) + 265 352 4.6865917262 127.5286443011 E'' A2 (4) + 266 290 4.6865917262 127.5286443011 E'' B2 (3) + 267 200 4.7035376327 127.9897658598 A2' B1 (2) + 268 98 4.7763287243 129.9705121621 A1' A1 (1) + 269 291 4.9406318786 134.4414282868 A2'' B2 (3) + 270 99 4.9469336201 134.6129073902 A1' A1 (1) + 271 201 4.9827718443 135.5881150493 E' B1 (2) + 272 100 4.9827718449 135.5881150661 E' A1 (1) + 273 202 5.1121537622 139.1087760227 E' B1 (2) + 274 101 5.1121537624 139.1087760281 E' A1 (1) + 275 102 5.1184330746 139.2796447992 A1' A1 (1) + 276 103 5.3560935249 145.7467144314 A1' A1 (1) + 277 292 5.3956446699 146.8229558034 A2'' B2 (3) + 278 353 5.5054205417 149.8101091394 A1'' A2 (4) + 279 203 5.5055534181 149.8137248898 A2' B1 (2) + 280 104 5.5066918366 149.8447028324 A1' A1 (1) + 281 293 5.5072619536 149.8602165040 A2'' B2 (3) + 282 204 5.5245083829 150.3295157037 A2' B1 (2) + 283 354 5.5249879083 150.3425642519 E'' A2 (4) + 284 294 5.5249879083 150.3425642519 E'' B2 (3) + 285 205 5.5252402781 150.3494315833 E' B1 (2) + 286 105 5.5252402781 150.3494315833 E' A1 (1) + 287 295 5.5264028519 150.3810668266 A2'' B2 (3) + 288 355 5.6843121168 154.6779963757 E'' A2 (4) + 289 296 5.6843121168 154.6779963758 E'' B2 (3) + 290 206 5.8560449191 159.3510835020 E' B1 (2) + 291 106 5.8560449191 159.3510835024 E' A1 (1) + 292 356 5.9000821897 160.5493985568 A1'' A2 (4) + 293 357 5.9030371337 160.6298066682 E'' A2 (4) + 294 297 5.9030371337 160.6298066682 E'' B2 (3) + 295 107 5.9248521160 161.2234225163 A1' A1 (1) + 296 207 5.9251470827 161.2314489693 E' B1 (2) + 297 108 5.9251470827 161.2314489694 E' A1 (1) + 298 358 5.9730503259 162.5349624847 E'' A2 (4) + 299 298 5.9730503259 162.5349624848 E'' B2 (3) + 300 208 6.1780786433 168.1140666381 E' B1 (2) + 301 109 6.1780786433 168.1140666391 E' A1 (1) + 302 110 6.4175839450 174.6313372302 A1' A1 (1) + 303 359 6.7349443662 183.2671533265 E'' A2 (4) + 304 299 6.7349443662 183.2671533265 E'' B2 (3) + 305 209 6.7390310106 183.3783565727 E' B1 (2) + 306 111 6.7390310106 183.3783565728 E' A1 (1) + 307 360 6.7424532702 183.4714809919 E'' A2 (4) + 308 300 6.7424532702 183.4714809919 E'' B2 (3) + 309 361 6.7526460377 183.7488402976 A1'' A2 (4) + 310 362 6.7618662022 183.9997337274 E'' A2 (4) + 311 301 6.7618662022 183.9997337274 E'' B2 (3) + 312 210 6.7693231581 184.2026478126 E' B1 (2) + 313 112 6.7693231581 184.2026478126 E' A1 (1) + 314 113 6.7815452801 184.5352286620 A1' A1 (1) + 315 302 6.8074374619 185.2397907460 A2'' B2 (3) + 316 211 6.8343301990 185.9715793282 A2' B1 (2) + 317 212 6.8418191941 186.1753652430 E' B1 (2) + 318 114 6.8418191941 186.1753652434 E' A1 (1) + 319 213 6.8642174930 186.7848539420 E' B1 (2) + 320 115 6.8642174930 186.7848539421 E' A1 (1) + 321 116 6.9605953825 189.4074296452 A1' A1 (1) + 322 363 6.9704871941 189.6765995241 E'' A2 (4) + 323 303 6.9704871941 189.6765995241 E'' B2 (3) + 324 304 6.9766694315 189.8448267552 A2'' B2 (3) + 325 214 7.0202438816 191.0305478229 E' B1 (2) + 326 117 7.0202438817 191.0305478258 E' A1 (1) + 327 118 7.0897596218 192.9221672818 A1' A1 (1) + 328 364 7.2675957240 197.7613336423 E'' A2 (4) + 329 305 7.2675957240 197.7613336424 E'' B2 (3) + 330 215 7.2717789658 197.8751654374 E' B1 (2) + 331 119 7.2717789658 197.8751654377 E' A1 (1) + 332 306 7.2871075014 198.2922760983 A2'' B2 (3) + 333 365 7.2892611316 198.3508793550 E'' A2 (4) + 334 307 7.2892611316 198.3508793550 E'' B2 (3) + 335 216 7.2978026812 198.5833067365 E' B1 (2) + 336 120 7.2978026812 198.5833067368 E' A1 (1) + 337 217 7.2994029020 198.6268509573 A2' B1 (2) + 338 121 7.4612760033 203.0316419802 A1' A1 (1) + 339 308 7.5022391193 204.1463050325 A2'' B2 (3) + 340 218 7.5113314802 204.3937207512 E' B1 (2) + 341 122 7.5113314802 204.3937207520 E' A1 (1) + 342 123 7.5366023634 205.0813764427 A1' A1 (1) + 343 124 8.0464403219 218.9547726052 A1' A1 (1) + 344 219 8.1998783800 223.1300344321 E' B1 (2) + 345 125 8.1998783802 223.1300344383 E' A1 (1) + 346 126 8.2237756893 223.7803132759 A1' A1 (1) + 347 309 8.3528204140 227.2917987557 A2'' B2 (3) + 348 366 8.9664208281 243.9887148798 A1'' A2 (4) + 349 220 9.0701907037 246.8124367488 E' B1 (2) + 350 127 9.0701907037 246.8124367489 E' A1 (1) + 351 310 9.0985878105 247.5851613101 A2'' B2 (3) + 352 367 9.1433568794 248.8033896076 E'' A2 (4) + 353 311 9.1433568794 248.8033896076 E'' B2 (3) + 354 221 9.2295996462 251.1501746025 E' B1 (2) + 355 128 9.2295996463 251.1501746047 E' A1 (1) + 356 129 9.4612159741 257.4527753002 A1' A1 (1) + 357 368 9.6375878763 262.2520987527 E'' A2 (4) + 358 312 9.6375878763 262.2520987527 E'' B2 (3) + 359 222 9.8561687519 268.1999867642 A2' B1 (2) + 360 223 9.9811616191 271.6012155942 E' B1 (2) + 361 130 9.9811616192 271.6012155961 E' A1 (1) + 362 131 10.1914430918 277.3232653695 A1' A1 (1) + 363 313 10.2990338998 280.2509600969 A2'' B2 (3) + 364 132 14.6630595674 399.0021357048 A1' A1 (1) + 365 133 14.8374302189 403.7470023562 A1' A1 (1) + 366 224 14.8944477089 405.2985271386 E' B1 (2) + 367 134 14.8944477092 405.2985271459 E' A1 (1) + 368 314 15.0538953696 409.6373185656 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 136.34/ 64.98 seconds. +--executable xvscf finished with status 0 in 64.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50217534 AO integrals were read. + 44182017 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99179968 AO integrals were read. + 93482569 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191066165 AO integrals were read. + 182874278 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145968262 AO integrals were read. + 147356241 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5280665 1 176 2.7915532 2 + 2 -1.5064205 1 177 2.8559651 2 + 3 -1.5062054 1 178 2.9035536 2 + 4 -0.8661805 1 179 2.9384102 2 + 5 -0.8077155 1 180 2.9832621 2 + 6 -0.8068347 1 181 3.0793943 2 + 7 -0.7321914 1 182 3.1749927 2 + 8 -0.6698324 1 183 3.3473452 2 + 9 -0.6492024 1 184 3.3754638 2 + 10 -0.6255382 1 185 3.3834415 2 + 11 -0.6082399 1 186 3.4615606 2 + 12 -0.3496995 1 187 3.6068992 2 + 13 -1.5062054 2 188 3.7803457 2 + 14 -0.8077155 2 189 3.8687176 2 + 15 -0.6698324 2 190 3.9929463 2 + 16 -0.6492024 2 191 4.0506091 2 + 17 -0.6378679 2 192 4.0748402 2 + 18 -0.6255382 2 193 4.6431159 2 + 19 -0.3496995 2 194 4.6761163 2 + 20 -1.5279069 3 195 4.7035376 2 + 21 -0.8262344 3 196 4.9827718 2 + 22 -0.6742672 3 197 5.1121538 2 + 23 -0.6702511 3 198 5.5055534 2 + 24 -0.6310394 3 199 5.5245084 2 + 25 -0.6033844 3 200 5.5252403 2 + 26 -0.4816642 3 201 5.8560449 2 + 27 -0.6742672 4 202 5.9251471 2 + 28 -0.6310394 4 203 6.1780786 2 + 29 -0.4816642 4 204 6.7390310 2 + 30 0.0698510 1 205 6.7693232 2 + 31 0.1025759 1 206 6.8343302 2 + 32 0.1328806 1 207 6.8418192 2 + 33 0.1487215 1 208 6.8642175 2 + 34 0.2533663 1 209 7.0202439 2 + 35 0.3279734 1 210 7.2717790 2 + 36 0.3299779 1 211 7.2978027 2 + 37 0.3476413 1 212 7.2994029 2 + 38 0.4159243 1 213 7.5113315 2 + 39 0.4611693 1 214 8.1998784 2 + 40 0.4862569 1 215 9.0701907 2 + 41 0.5564147 1 216 9.2295996 2 + 42 0.5889043 1 217 9.8561688 2 + 43 0.6446246 1 218 9.9811616 2 + 44 0.6679560 1 219 14.8944477 2 + 45 0.6936829 1 220 0.0947722 3 + 46 0.7114650 1 221 0.0993098 3 + 47 0.7620144 1 222 0.1462726 3 + 48 0.7620380 1 223 0.2125195 3 + 49 0.8404691 1 224 0.3916107 3 + 50 0.8890740 1 225 0.4085780 3 + 51 0.8927918 1 226 0.4440301 3 + 52 0.9443638 1 227 0.5117155 3 + 53 1.0783745 1 228 0.6043105 3 + 54 1.0885270 1 229 0.6484433 3 + 55 1.1167979 1 230 0.7240391 3 + 56 1.2005696 1 231 0.7545296 3 + 57 1.2496709 1 232 0.8464419 3 + 58 1.2902744 1 233 0.8696676 3 + 59 1.3326578 1 234 0.9171229 3 + 60 1.3600187 1 235 0.9781635 3 + 61 1.4880173 1 236 0.9940413 3 + 62 1.5028902 1 237 1.0678000 3 + 63 1.5643793 1 238 1.1439971 3 + 64 1.7539881 1 239 1.2942736 3 + 65 1.7574588 1 240 1.4460321 3 + 66 1.8902937 1 241 1.4883022 3 + 67 1.9436341 1 242 1.6133722 3 + 68 1.9549186 1 243 1.7173103 3 + 69 2.0421622 1 244 1.8327811 3 + 70 2.1890199 1 245 1.8794397 3 + 71 2.2940094 1 246 2.1933936 3 + 72 2.2969248 1 247 2.2204946 3 + 73 2.3977844 1 248 2.2948464 3 + 74 2.4102324 1 249 2.3483376 3 + 75 2.5252734 1 250 2.3860568 3 + 76 2.5268986 1 251 2.4374546 3 + 77 2.5436792 1 252 2.5013672 3 + 78 2.5901253 1 253 2.5497156 3 + 79 2.6287830 1 254 2.7300436 3 + 80 2.7915532 1 255 2.7708383 3 + 81 2.8081219 1 256 2.9194233 3 + 82 2.9035536 1 257 2.9223938 3 + 83 2.9266370 1 258 2.9833258 3 + 84 2.9832621 1 259 3.1201646 3 + 85 3.0793943 1 260 3.1703544 3 + 86 3.1749927 1 261 3.1869605 3 + 87 3.2221414 1 262 3.3192290 3 + 88 3.3407077 1 263 3.3637687 3 + 89 3.3473452 1 264 3.3940658 3 + 90 3.3754638 1 265 3.4839186 3 + 91 3.3834415 1 266 3.5327643 3 + 92 3.4612918 1 267 3.7915045 3 + 93 3.5291587 1 268 3.8727614 3 + 94 3.6068992 1 269 3.9157917 3 + 95 3.7803457 1 270 4.0929348 3 + 96 3.8341426 1 271 4.1056703 3 + 97 3.8687176 1 272 4.6386466 3 + 98 3.9929463 1 273 4.6743090 3 + 99 4.0748402 1 274 4.6865917 3 + 100 4.1248856 1 275 4.9406319 3 + 101 4.2858940 1 276 5.3956447 3 + 102 4.6431159 1 277 5.5072620 3 + 103 4.6761163 1 278 5.5249879 3 + 104 4.7763287 1 279 5.5264029 3 + 105 4.9469336 1 280 5.6843121 3 + 106 4.9827718 1 281 5.9030371 3 + 107 5.1121538 1 282 5.9730503 3 + 108 5.1184331 1 283 6.7349444 3 + 109 5.3560935 1 284 6.7424533 3 + 110 5.5066918 1 285 6.7618662 3 + 111 5.5252403 1 286 6.8074375 3 + 112 5.8560449 1 287 6.9704872 3 + 113 5.9248521 1 288 6.9766694 3 + 114 5.9251471 1 289 7.2675957 3 + 115 6.1780786 1 290 7.2871075 3 + 116 6.4175839 1 291 7.2892611 3 + 117 6.7390310 1 292 7.5022391 3 + 118 6.7693232 1 293 8.3528204 3 + 119 6.7815453 1 294 9.0985878 3 + 120 6.8418192 1 295 9.1433569 3 + 121 6.8642175 1 296 9.6375879 3 + 122 6.9605954 1 297 10.2990339 3 + 123 7.0202439 1 298 15.0538954 3 + 124 7.0897596 1 299 0.0947722 4 + 125 7.2717790 1 300 0.2125195 4 + 126 7.2978027 1 301 0.4085780 4 + 127 7.4612760 1 302 0.4440301 4 + 128 7.5113315 1 303 0.6043105 4 + 129 7.5366024 1 304 0.8179612 4 + 130 8.0464403 1 305 0.8464419 4 + 131 8.1998784 1 306 0.8696676 4 + 132 8.2237757 1 307 0.9781635 4 + 133 9.0701907 1 308 0.9940413 4 + 134 9.2295996 1 309 1.1439971 4 + 135 9.4612160 1 310 1.4460321 4 + 136 9.9811616 1 311 1.7173103 4 + 137 10.1914431 1 312 1.7738650 4 + 138 14.6630596 1 313 1.8327811 4 + 139 14.8374302 1 314 1.8794397 4 + 140 14.8944477 1 315 2.2204946 4 + 141 0.1025759 2 316 2.2948464 4 + 142 0.1328806 2 317 2.3860568 4 + 143 0.1388259 2 318 2.5013672 4 + 144 0.1487215 2 319 2.7300436 4 + 145 0.3299779 2 320 2.8556061 4 + 146 0.4611693 2 321 2.9223938 4 + 147 0.4862569 2 322 3.0999369 4 + 148 0.5260488 2 323 3.1201646 4 + 149 0.5564147 2 324 3.1703544 4 + 150 0.6679560 2 325 3.2556734 4 + 151 0.6936829 2 326 3.3192290 4 + 152 0.7620144 2 327 3.3637687 4 + 153 0.8404691 2 328 3.3940658 4 + 154 0.8890740 2 329 3.5327643 4 + 155 0.9016682 2 330 3.8727614 4 + 156 0.9443638 2 331 4.0929348 4 + 157 1.0885270 2 332 4.6386466 4 + 158 1.1167979 2 333 4.6865917 4 + 159 1.1701445 2 334 5.5054205 4 + 160 1.2496709 2 335 5.5249879 4 + 161 1.3326578 2 336 5.6843121 4 + 162 1.4880173 2 337 5.9000822 4 + 163 1.5643793 2 338 5.9030371 4 + 164 1.7574588 2 339 5.9730503 4 + 165 1.8902937 2 340 6.7349444 4 + 166 1.9549186 2 341 6.7424533 4 + 167 2.1843460 2 342 6.7526460 4 + 168 2.1890199 2 343 6.7618662 4 + 169 2.2940094 2 344 6.9704872 4 + 170 2.3857834 2 345 7.2675957 4 + 171 2.4102324 2 346 7.2892611 4 + 172 2.5252734 2 347 8.9664208 4 + 173 2.5436792 2 348 9.1433569 4 + 174 2.5901253 2 349 9.6375879 4 + 175 2.7478797 2 +------------------------------------------------------------------------ + -1.5280664869003699 -1.5064205386576393 -1.5062053775247370 -0.86618045946423061 -0.80771550755878618 -0.80683471146649532 -0.73219141454300785 -0.66983240601011873 -0.64920244547630535 -0.62553820090844237 -0.60823994157968853 -0.34969949161554048 -1.5062053775249880 -0.80771550755907384 -0.66983240601015170 -0.64920244547635297 -0.63786787398567502 -0.62553820090850598 -0.34969949161473340 -1.5279069330597199 -0.82623437772689101 -0.67426721775684961 -0.67025114543348396 -0.63103944821168478 -0.60338444035305605 -0.48166421983091851 -0.67426721775675569 -0.63103944821165736 -0.48166421983042201 6.9850990911580563E-002 0.10257585159090585 0.13288058598993424 0.14872151414057080 0.25336634726857793 0.32797344111707111 0.32997791550216082 0.34764128950813150 0.41592426894820500 0.46116932786038783 0.48625687905396420 0.55641473342478132 0.58890429564350200 0.64462456205928897 0.66795598761043484 0.69368291016767181 0.71146499701261212 0.76201441272324022 0.76203804489627569 0.84046906334966631 0.88907404626378239 0.89279176943687055 0.94436376960203683 1.0783745116965315 1.0885269844783858 1.1167979405520703 1.2005695787058774 1.2496709166204691 1.2902744493053659 1.3326578241644642 1.3600186827782179 1.4880172546133625 1.5028902078883046 1.5643793224339275 1.7539880958728402 1.7574587677098223 1.8902937218861746 1.9436341167439610 1.9549185830332030 2.0421621555178562 2.1890199246815141 2.2940094053387883 2.2969248098507662 2.3977843970722885 2.4102324004564304 2.5252733848704514 2.5268985729354050 2.5436792306774643 2.5901252679201221 2.6287829529160400 2.7915532425855316 2.8081219275440383 2.9035535563616111 2.9266370254405767 2.9832620553536757 3.0793942583917557 3.1749926522594358 3.2221413903290541 3.3407077447780669 3.3473452448396581 3.3754637976924191 3.3834414735201905 3.4612918439500580 3.5291586835634243 3.6068991748263790 3.7803457380466341 3.8341426381914925 3.8687175969705869 3.9929462839215133 4.0748402000115966 4.1248856202830932 4.2858939680010959 4.6431159086762124 4.6761162873772646 4.7763287243262287 4.9469336200745442 4.9827718448926959 5.1121537623868250 5.1184330745623923 5.3560935248677408 5.5066918366390851 5.5252402780548806 5.8560449191436552 5.9248521159817340 5.9251470827225452 6.1780786433327606 6.4175839450425931 6.7390310105573361 6.7693231580657498 6.7815452801254938 6.8418191940722490 6.8642174929675575 6.9605953824912206 7.0202438816754791 7.0897596217679020 7.2717789657729526 7.2978026812427732 7.4612760033431034 7.5113314801929691 7.5366023633577504 8.0464403219284986 8.1998783802473412 8.2237756892558700 9.0701907036764151 9.2295996463274026 9.4612159740535571 9.9811616191506101 10.191443091771559 14.663059567371022 14.837430218863108 14.894447709186659 0.10257585158792633 0.13288058598941133 0.13882593138905894 0.14872151410720777 0.32997791516401964 0.46116932713838854 0.48625687901358289 0.52604880127907139 0.55641473342191838 0.66795598640384390 0.69368291013514849 0.76201441271657655 0.84046906333627014 0.88907404619438613 0.90166820177685614 0.94436376956040657 1.0885269828458135 1.1167979393284930 1.1701444596910420 1.2496709140711522 1.3326578229332338 1.4880172540124637 1.5643793224009841 1.7574587676498497 1.8902937218125031 1.9549185829119993 2.1843459610348357 2.1890199244963204 2.2940094052795073 2.3857834097047519 2.4102324002741788 2.5252733848120155 2.5436792306197145 2.5901252676690238 2.7478796811913715 2.7915532420384617 2.8559651349399364 2.9035535561719916 2.9384101916229413 2.9832620552578679 3.0793942582352933 3.1749926522444536 3.3473452448036407 3.3754637976245165 3.3834414726679265 3.4615606032166930 3.6068991748206214 3.7803457364918231 3.8687175964576137 3.9929462839085836 4.0506090860696755 4.0748402000004784 4.6431159086660614 4.6761162873209754 4.7035376327028979 4.9827718442740183 5.1121537621908990 5.5055534181251824 5.5245083829022068 5.5252402780548300 5.8560449191263251 5.9251470827222015 6.1780786432978685 6.7390310105558324 6.7693231580636510 6.8343301990369749 6.8418191940585746 6.8642174929628128 7.0202438815714503 7.2717789657633851 7.2978026812315617 7.2994029019976612 7.5113314801620579 8.1998783800214063 9.0701907036729565 9.2295996462466157 9.8561687519427572 9.9811616190816590 14.894447708916463 9.4772185463386185E-002 9.9309766056612209E-002 0.14627264138281051 0.21251947040510669 0.39161065415678681 0.40857802627222117 0.44403010393697201 0.51171554016602971 0.60431052951091191 0.64844330698351582 0.72403908045426657 0.75452956858177778 0.84644187036260665 0.86966755477336644 0.91712289380900347 0.97816353888529828 0.99404125334475824 1.0678000061585791 1.1439971152921959 1.2942736237093433 1.4460320547771395 1.4883021713685158 1.6133721911217216 1.7173102789302672 1.8327811021501572 1.8794396592570923 2.1933936383055261 2.2204945795083857 2.2948463678970779 2.3483376357905583 2.3860567788562110 2.4374546263423031 2.5013671874778800 2.5497156102969067 2.7300436321126837 2.7708383048178229 2.9194232604535948 2.9223938054261893 2.9833257667491284 3.1201645648316734 3.1703543961491150 3.1869604601357500 3.3192290364482795 3.3637687187865066 3.3940658274803526 3.4839185918205966 3.5327642954614302 3.7915044733102641 3.8727614372257153 3.9157917449569313 4.0929348298887973 4.1056703427521306 4.6386466339874985 4.6743090166684365 4.6865917262082286 4.9406318785964434 5.3956446699199985 5.5072619536138490 5.5249879082564970 5.5264028519267274 5.6843121168112232 5.9030371336522389 5.9730503258707559 6.7349443662047728 6.7424532701982987 6.7618662021944989 6.8074374618540512 6.9704871941256084 6.9766694314865436 7.2675957240142601 7.2871075014265534 7.2892611316123830 7.5022391192526232 8.3528204139618420 9.0985878104990228 9.1433568793711526 9.6375878762816161 10.299033899793557 15.053895369598260 9.4772185463494849E-002 0.21251947040520083 0.40857802627127282 0.44403010393682840 0.60431052950818864 0.81796118240995952 0.84644187036207152 0.86966755477161650 0.97816353888568486 0.99404125334231830 1.1439971152863595 1.4460320547761647 1.7173102789296426 1.7738650011655348 1.8327811021501743 1.8794396592568514 2.2204945795075082 2.2948463678959183 2.3860567788553251 2.5013671874791110 2.7300436321123467 2.8556060633605136 2.9223938054262115 3.0999368921253678 3.1201645648315171 3.1703543961490328 3.2556734189731062 3.3192290364484722 3.3637687187862553 3.3940658274797184 3.5327642954611624 3.8727614372243626 4.0929348298879695 4.6386466339862240 4.6865917262079053 5.5054205417366431 5.5249879082562661 5.6843121168064412 5.9000821897491988 5.9030371336522345 5.9730503258694476 6.7349443662045418 6.7424532701979674 6.7526460377467661 6.7618662021944616 6.9704871941241127 7.2675957240131890 7.2892611316111111 8.9664208281238995 9.1433568793707884 9.6375878762809624 + @CHECKOUT-I, Total execution time (CPU/WALL): 1676.12/ 306.45 seconds. +--executable xvtran finished with status 0 in 306.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330702270 + PPPH 119666873 + PPHH 10838450 + PHPH 5639266 + PHHH 1023593 + HHHH 24653 + + TOTAL 467895105 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.142189716452 a.u. + E2(AA) = -0.383957591124 a.u. + E2(AB) = -1.796469418599 a.u. + E2(TOT) = -2.564384600847 a.u. + Total MP2 energy = -1828.706574317300 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07488 [ 19 19 144 144]-0.07488 [ 29 29 299 299]-0.07075 +[ 26 26 220 220]-0.07075 [ 29 26 299 220]-0.06068 [ 26 29 220 299]-0.06068 +[ 12 29 33 299]-0.05836 [ 29 12 299 33]-0.05836 [ 26 19 220 144]-0.05836 +[ 19 26 144 220]-0.05836 [ 26 12 220 33]-0.05357 [ 12 26 33 220]-0.05357 +[ 29 19 299 144]-0.05357 [ 19 29 144 299]-0.05357 [ 19 12 144 33]-0.05137 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7848728750. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 77.32/ 65.48 seconds. +--executable xintprc finished with status 0 in 65.98 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.564384600847 a.u. + The total correlation energy is -2.046999823108 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12622803E+00. + Largest element of DIIS residual : -0.12622803E+00. + The total correlation energy is -2.513231651725 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13335987E+00. + Largest element of DIIS residual : -0.35443956E-01. + The total correlation energy is -2.305897395842 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.50778341E-01. + Largest element of DIIS residual : -0.20152066E-01. + The total correlation energy is -2.308732236686 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15068543E-01. + Largest element of DIIS residual : -0.91025170E-02. + The total correlation energy is -2.333304377196 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43227118E-02. + Largest element of DIIS residual : -0.42502520E-02. + The total correlation energy is -2.334413763549 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35082576E-02. + Largest element of DIIS residual : -0.23713272E-02. + The total correlation energy is -2.333483948220 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16242640E-02. + Largest element of DIIS residual : -0.76919984E-03. + The total correlation energy is -2.334558918796 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56577469E-03. + Largest element of DIIS residual : -0.37150267E-03. + The total correlation energy is -2.334332924921 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14966836E-03. + Largest element of DIIS residual : 0.13383953E-03. + The total correlation energy is -2.334217869112 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19071438E-03. + Largest element of DIIS residual : -0.75329869E-04. + The total correlation energy is -2.334278633748 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.72989814E-04. + Largest element of DIIS residual : 0.51813461E-04. + The total correlation energy is -2.334255377055 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35392589E-04. + Largest element of DIIS residual : 0.24891685E-04. + The total correlation energy is -2.334270436771 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15605123E-04. + Largest element of DIIS residual : -0.15006142E-04. + The total correlation energy is -2.334273787403 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13702164E-04. + Largest element of DIIS residual : 0.55262164E-05. + The total correlation energy is -2.334270510215 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.62153087E-05. + Largest element of DIIS residual : -0.22251521E-05. + The total correlation energy is -2.334271907598 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.30995221E-05. + Largest element of DIIS residual : -0.16262456E-05. + The total correlation energy is -2.334272864190 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15593640E-05. + Largest element of DIIS residual : -0.57032272E-06. + The total correlation energy is -2.334272237306 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64470504E-06. + Largest element of DIIS residual : -0.49697669E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.334272533323 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 26 220 ]-0.12046 [ 29 299 ]-0.12046 [ 11 34 ]-0.11046 +[ 11 35 ]-0.08204 [ 22 220 ]-0.06444 [ 27 299 ]-0.06444 +[ 11 38 ] 0.05792 [ 11 37 ] 0.04851 [ 17 143 ] 0.04613 +[ 11 51 ]-0.04129 [ 8 32 ] 0.03856 [ 15 142 ] 0.03856 +[ 9 33 ]-0.03561 [ 16 144 ]-0.03561 [ 28 300 ] 0.03333 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.2979790682. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 299 299]-0.05809 [ 26 26 220 220]-0.05809 [ 12 12 33 33]-0.05253 +[ 19 19 144 144]-0.05253 [ 29 26 299 220]-0.03971 [ 26 29 220 299]-0.03971 +[ 29 12 299 33]-0.03389 [ 12 29 33 299]-0.03389 [ 26 19 220 144]-0.03389 +[ 19 26 144 220]-0.03389 [ 29 11 299 34] 0.03205 [ 11 29 34 299] 0.03205 +[ 26 11 220 34] 0.03205 [ 11 26 34 220] 0.03205 [ 26 12 220 33]-0.02857 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7467409351. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.564384600847 -1828.706574317300 DIIS + 1 -2.046999823108 -1828.189189539561 DIIS + 2 -2.513231651725 -1828.655421368177 DIIS + 3 -2.305897395842 -1828.448087112295 DIIS + 4 -2.308732236686 -1828.450921953138 DIIS + 5 -2.333304377196 -1828.475494093649 DIIS + 6 -2.334413763549 -1828.476603480001 DIIS + 7 -2.333483948220 -1828.475673664672 DIIS + 8 -2.334558918796 -1828.476748635248 DIIS + 9 -2.334332924921 -1828.476522641373 DIIS + 10 -2.334217869112 -1828.476407585564 DIIS + 11 -2.334278633748 -1828.476468350200 DIIS + 12 -2.334255377055 -1828.476445093507 DIIS + 13 -2.334270436771 -1828.476460153223 DIIS + 14 -2.334273787403 -1828.476463503855 DIIS + 15 -2.334270510215 -1828.476460226668 DIIS + 16 -2.334271907598 -1828.476461624050 DIIS + 17 -2.334272864190 -1828.476462580643 DIIS + 18 -2.334272533323 -1828.476462249775 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476462249775 + E(CCSD + T(CCSD)) = -1828.670681571034 + E(CCSD(T)) = -1828.635315392889 + @CHECKOUT-I, Total execution time (CPU/WALL): 472883.84/ 17265.12 seconds. +--executable xvcc finished with status 0 in 17265.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.71784799E-01. + Largest element of DIIS residual : 0.71784799E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.70178793E-01. + Largest element of DIIS residual : 0.80318554E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10375838E-01. + Largest element of DIIS residual : 0.28194527E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20079904E-02. + Largest element of DIIS residual : -0.15765116E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13432048E-02. + Largest element of DIIS residual : 0.64022112E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.58913658E-03. + Largest element of DIIS residual : -0.49575528E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30280690E-03. + Largest element of DIIS residual : 0.24029047E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18397141E-03. + Largest element of DIIS residual : -0.11814089E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96864806E-04. + Largest element of DIIS residual : 0.75836377E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.46352597E-04. + Largest element of DIIS residual : -0.22577554E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23730879E-04. + Largest element of DIIS residual : -0.98999550E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91820348E-05. + Largest element of DIIS residual : 0.37423530E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27602370E-05. + Largest element of DIIS residual : -0.29276045E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17420935E-05. + Largest element of DIIS residual : 0.12674204E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13934295E-05. + Largest element of DIIS residual : -0.13568427E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.72020741E-06. + Largest element of DIIS residual : -0.54942057E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9695.38/ 562.02 seconds. +--executable xlambda finished with status 0 in 562.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.142189716452322 0.0000000000D+00 + + + calling reload -8994869325129 -8994869325497 -8994869170985 -8994869035561 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000327 + E(SCF)= -1826.142189716452322 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3561972775 -7111.8636880841 A1' A1 (1) + 2 2 -31.9405762337 -869.1472659118 A1' A1 (1) + 3 225 -27.4252727106 -746.2796105776 A2'' B2 (3) + 4 135 -27.4147666287 -745.9937255564 E' B1 (2) + 5 3 -27.4147666287 -745.9937255564 E' A1 (1) + 6 226 -20.6806964046 -562.7503588446 E B2 (3) + 7 4 -20.6806961467 -562.7503518267 E A1 (1) + 8 5 -20.6580490955 -562.1340942327 A1 (1) + 9 136 -20.6580490718 -562.1340935892 B1 (2) + 10 6 -20.6580490718 -562.1340935892 A1 (1) + 11 227 -11.4023176453 -310.2728370953 E B2 (3) + 12 7 -11.4023171206 -310.2728228171 E A1 (1) + 13 8 -11.3879031517 -309.8805987832 A1 (1) + 14 9 -11.3879008208 -309.8805353548 A1 (1) + 15 137 -11.3879008208 -309.8805353548 B1 (2) + 16 10 -4.1344223445 -112.5033515550 A1' A1 (1) + 17 228 -2.7229922719 -74.0963867066 A2'' B2 (3) + 18 138 -2.7112238817 -73.7761525293 E' B1 (2) + 19 11 -2.7112238817 -73.7761525292 E' A1 (1) + 20 12 -1.5280664869 -41.5808030357 A1' A1 (1) + 21 229 -1.5279069331 -41.5764613550 A2'' B2 (3) + 22 13 -1.5064205387 -40.9917868390 A1' A1 (1) + 23 139 -1.5062053775 -40.9859320070 E' B1 (2) + 24 14 -1.5062053775 -40.9859320070 E' A1 (1) + 25 15 -0.8661804595 -23.5699685761 A1' A1 (1) + 26 230 -0.8262343777 -22.4829804306 A2'' B2 (3) + 27 140 -0.8077155076 -21.9790563543 E' B1 (2) + 28 16 -0.8077155076 -21.9790563543 E' A1 (1) + 29 17 -0.8068347115 -21.9550886741 A1' A1 (1) + 30 18 -0.7321914145 -19.9239413033 A1' A1 (1) + 31 231 -0.6742672178 -18.3477437764 E'' B2 (3) + 32 315 -0.6742672178 -18.3477437764 E'' A2 (4) + 33 232 -0.6702511454 -18.2384608927 A2'' B2 (3) + 34 141 -0.6698324060 -18.2270664137 E' B1 (2) + 35 19 -0.6698324060 -18.2270664137 E' A1 (1) + 36 142 -0.6492024455 -17.6656966481 E' B1 (2) + 37 20 -0.6492024455 -17.6656966481 E' A1 (1) + 38 143 -0.6378678740 -17.3572672776 A2' B1 (2) + 39 233 -0.6310394482 -17.1714563658 E'' B2 (3) + 40 316 -0.6310394482 -17.1714563658 E'' A2 (4) + 41 144 -0.6255382009 -17.0217598163 E' B1 (2) + 42 21 -0.6255382009 -17.0217598163 E' A1 (1) + 43 22 -0.6082399416 -16.5510502495 A1' A1 (1) + 44 234 -0.6033844404 -16.4189253440 A2'' B2 (3) + 45 235 -0.4816642198 -13.1067497559 E'' B2 (3) + 46 317 -0.4816642198 -13.1067497559 E'' A2 (4) + 47 23 -0.3496994916 -9.5158069411 E' A1 (1) + 48 145 -0.3496994916 -9.5158069411 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698509909 1.9007420946 A1' A1 (1) + 50 236 0.0947721855 2.5788822743 E'' B2 (3) + 51 318 0.0947721855 2.5788822743 E'' A2 (4) + 52 237 0.0993097661 2.7023561195 A2'' B2 (3) + 53 146 0.1025758516 2.7912308251 E' B1 (2) + 54 25 0.1025758516 2.7912308252 E' A1 (1) + 55 147 0.1328805860 3.6158645718 E' B1 (2) + 56 26 0.1328805860 3.6158645718 E' A1 (1) + 57 148 0.1388259314 3.7776456449 A2' B1 (2) + 58 238 0.1462726414 3.9802809256 A2'' B2 (3) + 59 149 0.1487215141 4.0469181402 E' B1 (2) + 60 27 0.1487215141 4.0469181411 E' A1 (1) + 61 239 0.2125194704 5.7829487892 E'' B2 (3) + 62 319 0.2125194704 5.7829487892 E'' A2 (4) + 63 28 0.2533663473 6.8944488162 A1' A1 (1) + 64 29 0.3279734411 8.9246110513 A1' A1 (1) + 65 150 0.3299779152 8.9791555631 E' B1 (2) + 66 30 0.3299779155 8.9791555723 E' A1 (1) + 67 31 0.3476412895 9.4598004145 A1' A1 (1) + 68 240 0.3916106542 10.6562676538 A2'' B2 (3) + 69 320 0.4085780263 11.1179733217 E'' A2 (4) + 70 241 0.4085780263 11.1179733217 E'' B2 (3) + 71 32 0.4159242689 11.3178747477 A1' A1 (1) + 72 321 0.4440301039 12.0826733994 E'' A2 (4) + 73 242 0.4440301039 12.0826733994 E'' B2 (3) + 74 151 0.4611693271 12.5490553731 E' B1 (2) + 75 33 0.4611693279 12.5490553927 E' A1 (1) + 76 152 0.4862568790 13.2317223657 E' B1 (2) + 77 34 0.4862568791 13.2317223668 E' A1 (1) + 78 243 0.5117155402 13.9244877552 A2'' B2 (3) + 79 153 0.5260488013 14.3145156187 A2' B1 (2) + 80 154 0.5564147334 15.1408146406 E' B1 (2) + 81 35 0.5564147334 15.1408146406 E' A1 (1) + 82 36 0.5889042956 16.0249005747 A1' A1 (1) + 83 322 0.6043105295 16.4441255111 E'' A2 (4) + 84 244 0.6043105295 16.4441255112 E'' B2 (3) + 85 37 0.6446245621 17.5411261073 A1' A1 (1) + 86 245 0.6484433070 17.6450394395 A2'' B2 (3) + 87 155 0.6679559864 18.1760064404 E' B1 (2) + 88 38 0.6679559876 18.1760064732 E' A1 (1) + 89 156 0.6936829101 18.8760716257 E' B1 (2) + 90 39 0.6936829102 18.8760716266 E' A1 (1) + 91 40 0.7114649970 19.3599468094 A1' A1 (1) + 92 246 0.7240390805 19.7021050148 A2'' B2 (3) + 93 247 0.7545295686 20.5317933773 A2'' B2 (3) + 94 157 0.7620144127 20.7354663408 E' B1 (2) + 95 41 0.7620144127 20.7354663409 E' A1 (1) + 96 42 0.7620380449 20.7361094051 A1' A1 (1) + 97 323 0.8179611824 22.2578553409 A1'' A2 (4) + 98 158 0.8404690633 22.8703259183 E' B1 (2) + 99 43 0.8404690633 22.8703259186 E' A1 (1) + 100 324 0.8464418704 23.0328542602 E'' A2 (4) + 101 248 0.8464418704 23.0328542602 E'' B2 (3) + 102 325 0.8696675548 23.6648572634 E'' A2 (4) + 103 249 0.8696675548 23.6648572635 E'' B2 (3) + 104 159 0.8890740462 24.1929347420 E' B1 (2) + 105 44 0.8890740463 24.1929347439 E' A1 (1) + 106 45 0.8927917694 24.2940991345 A1' A1 (1) + 107 160 0.9016682018 24.5356391381 A2' B1 (2) + 108 250 0.9171228938 24.9561826884 A2'' B2 (3) + 109 161 0.9443637696 25.6974446026 E' B1 (2) + 110 46 0.9443637696 25.6974446037 E' A1 (1) + 111 251 0.9781635389 26.6171830845 E'' B2 (3) + 112 326 0.9781635389 26.6171830845 E'' A2 (4) + 113 327 0.9940412533 27.0492376601 E'' A2 (4) + 114 252 0.9940412533 27.0492376602 E'' B2 (3) + 115 253 1.0678000062 29.0563153621 A2'' B2 (3) + 116 47 1.0783745117 29.3440622866 A1' A1 (1) + 117 162 1.0885269828 29.6203250715 E' B1 (2) + 118 48 1.0885269845 29.6203251159 E' A1 (1) + 119 163 1.1167979393 30.3896169074 E' B1 (2) + 120 49 1.1167979406 30.3896169407 E' A1 (1) + 121 328 1.1439971153 31.1297441126 E'' A2 (4) + 122 254 1.1439971153 31.1297441127 E'' B2 (3) + 123 164 1.1701444597 31.8412495260 A2' B1 (2) + 124 50 1.2005695787 32.6691591045 A1' A1 (1) + 125 165 1.2496709141 34.0052743666 E' B1 (2) + 126 51 1.2496709166 34.0052744360 E' A1 (1) + 127 52 1.2902744493 35.1101527313 A1' A1 (1) + 128 255 1.2942736237 35.2189757993 A2'' B2 (3) + 129 166 1.3326578229 36.2634629608 E' B1 (2) + 130 53 1.3326578242 36.2634629943 E' A1 (1) + 131 54 1.3600186828 37.0079898082 A1' A1 (1) + 132 329 1.4460320548 39.3485326512 E'' A2 (4) + 133 256 1.4460320548 39.3485326512 E'' B2 (3) + 134 167 1.4880172540 40.4910080047 E' B1 (2) + 135 55 1.4880172546 40.4910080211 E' A1 (1) + 136 257 1.4883021714 40.4987610002 A2'' B2 (3) + 137 56 1.5028902079 40.8957216550 A1' A1 (1) + 138 168 1.5643793224 42.5689255249 E' B1 (2) + 139 57 1.5643793224 42.5689255258 E' A1 (1) + 140 258 1.6133721911 43.9020892595 A2'' B2 (3) + 141 330 1.7173102789 46.7303884167 E'' A2 (4) + 142 259 1.7173102789 46.7303884167 E'' B2 (3) + 143 58 1.7539880959 47.7284425558 A1' A1 (1) + 144 169 1.7574587676 47.8228843362 E' B1 (2) + 145 59 1.7574587677 47.8228843378 E' A1 (1) + 146 331 1.7738650012 48.2693206466 A1'' A2 (4) + 147 260 1.8327811022 49.8725092589 E'' B2 (3) + 148 332 1.8327811022 49.8725092589 E'' A2 (4) + 149 333 1.8794396593 51.1421531452 E'' A2 (4) + 150 261 1.8794396593 51.1421531452 E'' B2 (3) + 151 170 1.8902937218 51.4375072029 E' B1 (2) + 152 60 1.8902937219 51.4375072049 E' A1 (1) + 153 61 1.9436341167 52.8889731400 A1' A1 (1) + 154 171 1.9549185829 53.1960390754 E' B1 (2) + 155 62 1.9549185830 53.1960390787 E' A1 (1) + 156 63 2.0421621555 55.5700573788 A1' A1 (1) + 157 172 2.1843459610 59.4390754240 A2' B1 (2) + 158 173 2.1890199245 59.5662604357 E' B1 (2) + 159 64 2.1890199247 59.5662604407 E' A1 (1) + 160 262 2.1933936383 59.6852752391 A2'' B2 (3) + 161 334 2.2204945795 60.4227293406 E'' A2 (4) + 162 263 2.2204945795 60.4227293406 E'' B2 (3) + 163 174 2.2940094053 62.4231694503 E' B1 (2) + 164 65 2.2940094053 62.4231694519 E' A1 (1) + 165 335 2.2948463679 62.4459443609 E'' A2 (4) + 166 264 2.2948463679 62.4459443609 E'' B2 (3) + 167 66 2.2969248099 62.5025016418 A1' A1 (1) + 168 265 2.3483376358 63.9015157601 A2'' B2 (3) + 169 175 2.3857834097 64.9204670708 A2' B1 (2) + 170 336 2.3860567789 64.9279058236 E'' A2 (4) + 171 266 2.3860567789 64.9279058236 E'' B2 (3) + 172 67 2.3977843971 65.2470305393 A1' A1 (1) + 173 176 2.4102324003 65.5857579270 E' B1 (2) + 174 68 2.4102324005 65.5857579319 E' A1 (1) + 175 267 2.4374546263 66.3265123575 A2'' B2 (3) + 176 268 2.5013671875 68.0656615626 E'' B2 (3) + 177 337 2.5013671875 68.0656615627 E'' A2 (4) + 178 177 2.5252733848 68.7161822639 E' B1 (2) + 179 69 2.5252733849 68.7161822655 E' A1 (1) + 180 70 2.5268985729 68.7604058811 A1' A1 (1) + 181 178 2.5436792306 69.2170307910 E' B1 (2) + 182 71 2.5436792307 69.2170307926 E' A1 (1) + 183 269 2.5497156103 69.3812890328 A2'' B2 (3) + 184 179 2.5901252677 70.4808917126 E' B1 (2) + 185 72 2.5901252679 70.4808917194 E' A1 (1) + 186 73 2.6287829529 71.5328208072 A1' A1 (1) + 187 338 2.7300436321 74.2882639721 E'' A2 (4) + 188 270 2.7300436321 74.2882639721 E'' B2 (3) + 189 180 2.7478796812 74.7736075420 A2' B1 (2) + 190 271 2.7708383048 75.3983434518 A2'' B2 (3) + 191 181 2.7915532420 75.9620255506 E' B1 (2) + 192 74 2.7915532426 75.9620255655 E' A1 (1) + 193 75 2.8081219275 76.4128824043 A1' A1 (1) + 194 339 2.8556060634 77.7049914295 A1'' A2 (4) + 195 182 2.8559651349 77.7147622639 A2' B1 (2) + 196 183 2.9035535562 79.0097090394 E' B1 (2) + 197 76 2.9035535564 79.0097090446 E' A1 (1) + 198 272 2.9194232605 79.4415456471 A2'' B2 (3) + 199 273 2.9223938054 79.5223782852 E'' B2 (3) + 200 340 2.9223938054 79.5223782852 E'' A2 (4) + 201 77 2.9266370254 79.6378421719 A1' A1 (1) + 202 184 2.9384101916 79.9582063107 A2' B1 (2) + 203 185 2.9832620553 81.1786875683 E' B1 (2) + 204 78 2.9832620554 81.1786875709 E' A1 (1) + 205 274 2.9833257667 81.1804212461 A2'' B2 (3) + 206 186 3.0793942582 83.7945778006 E' B1 (2) + 207 79 3.0793942584 83.7945778049 E' A1 (1) + 208 341 3.0999368921 84.3535712874 A1'' A2 (4) + 209 342 3.1201645648 84.9039942447 E'' A2 (4) + 210 275 3.1201645648 84.9039942447 E'' B2 (3) + 211 343 3.1703543961 86.2697289875 E'' A2 (4) + 212 276 3.1703543961 86.2697289875 E'' B2 (3) + 213 187 3.1749926522 86.3959423524 E' B1 (2) + 214 80 3.1749926523 86.3959423528 E' A1 (1) + 215 277 3.1869604601 86.7216029614 A2'' B2 (3) + 216 81 3.2221413903 87.6789247413 A1' A1 (1) + 217 344 3.2556734190 88.5913776289 A1'' A2 (4) + 218 278 3.3192290364 90.3208139032 E'' B2 (3) + 219 345 3.3192290364 90.3208139032 E'' A2 (4) + 220 82 3.3407077448 90.9052792705 A1' A1 (1) + 221 188 3.3473452448 91.0858948285 E' B1 (2) + 222 83 3.3473452448 91.0858948295 E' A1 (1) + 223 346 3.3637687188 91.5328002758 E'' A2 (4) + 224 279 3.3637687188 91.5328002758 E'' B2 (3) + 225 189 3.3754637976 91.8510395500 E' B1 (2) + 226 84 3.3754637977 91.8510395518 E' A1 (1) + 227 190 3.3834414727 92.0681231242 E' B1 (2) + 228 85 3.3834414735 92.0681231474 E' A1 (1) + 229 347 3.3940658275 92.3572265164 E'' A2 (4) + 230 280 3.3940658275 92.3572265164 E'' B2 (3) + 231 86 3.4612918440 94.1865394250 A1' A1 (1) + 232 191 3.4615606032 94.1938527365 A2' B1 (2) + 233 281 3.4839185918 94.8022445364 A2'' B2 (3) + 234 87 3.5291586836 96.0332900179 A1' A1 (1) + 235 348 3.5327642955 96.1314037056 E'' A2 (4) + 236 282 3.5327642955 96.1314037056 E'' B2 (3) + 237 192 3.6068991748 98.1487163312 E' B1 (2) + 238 88 3.6068991748 98.1487163313 E' A1 (1) + 239 193 3.7803457365 102.8684372202 E' B1 (2) + 240 89 3.7803457380 102.8684372625 E' A1 (1) + 241 283 3.7915044733 103.1720818861 A2'' B2 (3) + 242 90 3.8341426382 104.3323253381 A1' A1 (1) + 243 194 3.8687175965 105.2731577835 E' B1 (2) + 244 91 3.8687175970 105.2731577975 E' A1 (1) + 245 349 3.8727614372 105.3831962850 E'' A2 (4) + 246 284 3.8727614372 105.3831962851 E'' B2 (3) + 247 285 3.9157917450 106.5541104866 A2'' B2 (3) + 248 195 3.9929462839 108.6535922270 E' B1 (2) + 249 92 3.9929462839 108.6535922274 E' A1 (1) + 250 196 4.0506090861 110.2226768446 A2' B1 (2) + 251 197 4.0748402000 110.8820389759 E' B1 (2) + 252 93 4.0748402000 110.8820389762 E' A1 (1) + 253 350 4.0929348299 111.3744188873 E'' A2 (4) + 254 286 4.0929348299 111.3744188873 E'' B2 (3) + 255 287 4.1056703428 111.7209698106 A2'' B2 (3) + 256 94 4.1248856203 112.2438440947 A1' A1 (1) + 257 95 4.2858939680 116.6251039750 A1' A1 (1) + 258 351 4.6386466340 126.2239920145 E'' A2 (4) + 259 288 4.6386466340 126.2239920146 E'' B2 (3) + 260 198 4.6431159087 126.3456071614 E' B1 (2) + 261 96 4.6431159087 126.3456071616 E' A1 (1) + 262 289 4.6743090167 127.1944147826 A2'' B2 (3) + 263 199 4.6761162873 127.2435931173 E' B1 (2) + 264 97 4.6761162874 127.2435931188 E' A1 (1) + 265 352 4.6865917262 127.5286443011 E'' A2 (4) + 266 290 4.6865917262 127.5286443011 E'' B2 (3) + 267 200 4.7035376327 127.9897658598 A2' B1 (2) + 268 98 4.7763287243 129.9705121621 A1' A1 (1) + 269 291 4.9406318786 134.4414282868 A2'' B2 (3) + 270 99 4.9469336201 134.6129073902 A1' A1 (1) + 271 201 4.9827718443 135.5881150493 E' B1 (2) + 272 100 4.9827718449 135.5881150661 E' A1 (1) + 273 202 5.1121537622 139.1087760227 E' B1 (2) + 274 101 5.1121537624 139.1087760281 E' A1 (1) + 275 102 5.1184330746 139.2796447992 A1' A1 (1) + 276 103 5.3560935249 145.7467144314 A1' A1 (1) + 277 292 5.3956446699 146.8229558034 A2'' B2 (3) + 278 353 5.5054205417 149.8101091394 A1'' A2 (4) + 279 203 5.5055534181 149.8137248898 A2' B1 (2) + 280 104 5.5066918366 149.8447028324 A1' A1 (1) + 281 293 5.5072619536 149.8602165040 A2'' B2 (3) + 282 204 5.5245083829 150.3295157037 A2' B1 (2) + 283 354 5.5249879083 150.3425642519 E'' A2 (4) + 284 294 5.5249879083 150.3425642519 E'' B2 (3) + 285 205 5.5252402781 150.3494315833 E' B1 (2) + 286 105 5.5252402781 150.3494315833 E' A1 (1) + 287 295 5.5264028519 150.3810668266 A2'' B2 (3) + 288 355 5.6843121168 154.6779963757 E'' A2 (4) + 289 296 5.6843121168 154.6779963758 E'' B2 (3) + 290 206 5.8560449191 159.3510835020 E' B1 (2) + 291 106 5.8560449191 159.3510835024 E' A1 (1) + 292 356 5.9000821897 160.5493985568 A1'' A2 (4) + 293 357 5.9030371337 160.6298066682 E'' A2 (4) + 294 297 5.9030371337 160.6298066682 E'' B2 (3) + 295 107 5.9248521160 161.2234225163 A1' A1 (1) + 296 207 5.9251470827 161.2314489693 E' B1 (2) + 297 108 5.9251470827 161.2314489694 E' A1 (1) + 298 358 5.9730503259 162.5349624847 E'' A2 (4) + 299 298 5.9730503259 162.5349624848 E'' B2 (3) + 300 208 6.1780786433 168.1140666381 E' B1 (2) + 301 109 6.1780786433 168.1140666391 E' A1 (1) + 302 110 6.4175839450 174.6313372302 A1' A1 (1) + 303 359 6.7349443662 183.2671533265 E'' A2 (4) + 304 299 6.7349443662 183.2671533265 E'' B2 (3) + 305 209 6.7390310106 183.3783565727 E' B1 (2) + 306 111 6.7390310106 183.3783565728 E' A1 (1) + 307 360 6.7424532702 183.4714809919 E'' A2 (4) + 308 300 6.7424532702 183.4714809919 E'' B2 (3) + 309 361 6.7526460377 183.7488402976 A1'' A2 (4) + 310 362 6.7618662022 183.9997337274 E'' A2 (4) + 311 301 6.7618662022 183.9997337274 E'' B2 (3) + 312 210 6.7693231581 184.2026478126 E' B1 (2) + 313 112 6.7693231581 184.2026478126 E' A1 (1) + 314 113 6.7815452801 184.5352286620 A1' A1 (1) + 315 302 6.8074374619 185.2397907460 A2'' B2 (3) + 316 211 6.8343301990 185.9715793282 A2' B1 (2) + 317 212 6.8418191941 186.1753652430 E' B1 (2) + 318 114 6.8418191941 186.1753652434 E' A1 (1) + 319 213 6.8642174930 186.7848539420 E' B1 (2) + 320 115 6.8642174930 186.7848539421 E' A1 (1) + 321 116 6.9605953825 189.4074296452 A1' A1 (1) + 322 363 6.9704871941 189.6765995241 E'' A2 (4) + 323 303 6.9704871941 189.6765995241 E'' B2 (3) + 324 304 6.9766694315 189.8448267552 A2'' B2 (3) + 325 214 7.0202438816 191.0305478229 E' B1 (2) + 326 117 7.0202438817 191.0305478258 E' A1 (1) + 327 118 7.0897596218 192.9221672818 A1' A1 (1) + 328 364 7.2675957240 197.7613336423 E'' A2 (4) + 329 305 7.2675957240 197.7613336424 E'' B2 (3) + 330 215 7.2717789658 197.8751654374 E' B1 (2) + 331 119 7.2717789658 197.8751654377 E' A1 (1) + 332 306 7.2871075014 198.2922760983 A2'' B2 (3) + 333 365 7.2892611316 198.3508793550 E'' A2 (4) + 334 307 7.2892611316 198.3508793550 E'' B2 (3) + 335 216 7.2978026812 198.5833067365 E' B1 (2) + 336 120 7.2978026812 198.5833067368 E' A1 (1) + 337 217 7.2994029020 198.6268509573 A2' B1 (2) + 338 121 7.4612760033 203.0316419802 A1' A1 (1) + 339 308 7.5022391193 204.1463050325 A2'' B2 (3) + 340 218 7.5113314802 204.3937207512 E' B1 (2) + 341 122 7.5113314802 204.3937207520 E' A1 (1) + 342 123 7.5366023634 205.0813764427 A1' A1 (1) + 343 124 8.0464403219 218.9547726052 A1' A1 (1) + 344 219 8.1998783800 223.1300344321 E' B1 (2) + 345 125 8.1998783802 223.1300344383 E' A1 (1) + 346 126 8.2237756893 223.7803132759 A1' A1 (1) + 347 309 8.3528204140 227.2917987557 A2'' B2 (3) + 348 366 8.9664208281 243.9887148798 A1'' A2 (4) + 349 220 9.0701907037 246.8124367488 E' B1 (2) + 350 127 9.0701907037 246.8124367489 E' A1 (1) + 351 310 9.0985878105 247.5851613101 A2'' B2 (3) + 352 367 9.1433568794 248.8033896076 E'' A2 (4) + 353 311 9.1433568794 248.8033896076 E'' B2 (3) + 354 221 9.2295996462 251.1501746025 E' B1 (2) + 355 128 9.2295996463 251.1501746047 E' A1 (1) + 356 129 9.4612159741 257.4527753002 A1' A1 (1) + 357 368 9.6375878763 262.2520987527 E'' A2 (4) + 358 312 9.6375878763 262.2520987527 E'' B2 (3) + 359 222 9.8561687519 268.1999867642 A2' B1 (2) + 360 223 9.9811616191 271.6012155942 E' B1 (2) + 361 130 9.9811616192 271.6012155961 E' A1 (1) + 362 131 10.1914430918 277.3232653695 A1' A1 (1) + 363 313 10.2990338998 280.2509600969 A2'' B2 (3) + 364 132 14.6630595674 399.0021357048 A1' A1 (1) + 365 133 14.8374302189 403.7470023562 A1' A1 (1) + 366 224 14.8944477089 405.2985271386 E' B1 (2) + 367 134 14.8944477092 405.2985271459 E' A1 (1) + 368 314 15.0538953696 409.6373185656 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 25.69/ 6.36 seconds. +--executable xvscf finished with status 0 in 6.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50217534 AO integrals were read. + 58765061 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99179968 AO integrals were read. + 116394452 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191066165 AO integrals were read. + 227968028 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145968262 AO integrals were read. + 175743964 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3561973 1 185 1.9549186 2 + 2 -31.9405762 1 186 2.1843460 2 + 3 -27.4147666 1 187 2.1890199 2 + 4 -20.6806961 1 188 2.2940094 2 + 5 -20.6580491 1 189 2.3857834 2 + 6 -20.6580491 1 190 2.4102324 2 + 7 -11.4023171 1 191 2.5252734 2 + 8 -11.3879032 1 192 2.5436792 2 + 9 -11.3879008 1 193 2.5901253 2 + 10 -4.1344223 1 194 2.7478797 2 + 11 -2.7112239 1 195 2.7915532 2 + 12 -1.5280665 1 196 2.8559651 2 + 13 -1.5064205 1 197 2.9035536 2 + 14 -1.5062054 1 198 2.9384102 2 + 15 -0.8661805 1 199 2.9832621 2 + 16 -0.8077155 1 200 3.0793943 2 + 17 -0.8068347 1 201 3.1749927 2 + 18 -0.7321914 1 202 3.3473452 2 + 19 -0.6698324 1 203 3.3754638 2 + 20 -0.6492024 1 204 3.3834415 2 + 21 -0.6255382 1 205 3.4615606 2 + 22 -0.6082399 1 206 3.6068992 2 + 23 -0.3496995 1 207 3.7803457 2 + 24 -27.4147666 2 208 3.8687176 2 + 25 -20.6580491 2 209 3.9929463 2 + 26 -11.3879008 2 210 4.0506091 2 + 27 -2.7112239 2 211 4.0748402 2 + 28 -1.5062054 2 212 4.6431159 2 + 29 -0.8077155 2 213 4.6761163 2 + 30 -0.6698324 2 214 4.7035376 2 + 31 -0.6492024 2 215 4.9827718 2 + 32 -0.6378679 2 216 5.1121538 2 + 33 -0.6255382 2 217 5.5055534 2 + 34 -0.3496995 2 218 5.5245084 2 + 35 -27.4252727 3 219 5.5252403 2 + 36 -20.6806964 3 220 5.8560449 2 + 37 -11.4023176 3 221 5.9251471 2 + 38 -2.7229923 3 222 6.1780786 2 + 39 -1.5279069 3 223 6.7390310 2 + 40 -0.8262344 3 224 6.7693232 2 + 41 -0.6742672 3 225 6.8343302 2 + 42 -0.6702511 3 226 6.8418192 2 + 43 -0.6310394 3 227 6.8642175 2 + 44 -0.6033844 3 228 7.0202439 2 + 45 -0.4816642 3 229 7.2717790 2 + 46 -0.6742672 4 230 7.2978027 2 + 47 -0.6310394 4 231 7.2994029 2 + 48 -0.4816642 4 232 7.5113315 2 + 49 0.0698510 1 233 8.1998784 2 + 50 0.1025759 1 234 9.0701907 2 + 51 0.1328806 1 235 9.2295996 2 + 52 0.1487215 1 236 9.8561688 2 + 53 0.2533663 1 237 9.9811616 2 + 54 0.3279734 1 238 14.8944477 2 + 55 0.3299779 1 239 0.0947722 3 + 56 0.3476413 1 240 0.0993098 3 + 57 0.4159243 1 241 0.1462726 3 + 58 0.4611693 1 242 0.2125195 3 + 59 0.4862569 1 243 0.3916107 3 + 60 0.5564147 1 244 0.4085780 3 + 61 0.5889043 1 245 0.4440301 3 + 62 0.6446246 1 246 0.5117155 3 + 63 0.6679560 1 247 0.6043105 3 + 64 0.6936829 1 248 0.6484433 3 + 65 0.7114650 1 249 0.7240391 3 + 66 0.7620144 1 250 0.7545296 3 + 67 0.7620380 1 251 0.8464419 3 + 68 0.8404691 1 252 0.8696676 3 + 69 0.8890740 1 253 0.9171229 3 + 70 0.8927918 1 254 0.9781635 3 + 71 0.9443638 1 255 0.9940413 3 + 72 1.0783745 1 256 1.0678000 3 + 73 1.0885270 1 257 1.1439971 3 + 74 1.1167979 1 258 1.2942736 3 + 75 1.2005696 1 259 1.4460321 3 + 76 1.2496709 1 260 1.4883022 3 + 77 1.2902744 1 261 1.6133722 3 + 78 1.3326578 1 262 1.7173103 3 + 79 1.3600187 1 263 1.8327811 3 + 80 1.4880173 1 264 1.8794397 3 + 81 1.5028902 1 265 2.1933936 3 + 82 1.5643793 1 266 2.2204946 3 + 83 1.7539881 1 267 2.2948464 3 + 84 1.7574588 1 268 2.3483376 3 + 85 1.8902937 1 269 2.3860568 3 + 86 1.9436341 1 270 2.4374546 3 + 87 1.9549186 1 271 2.5013672 3 + 88 2.0421622 1 272 2.5497156 3 + 89 2.1890199 1 273 2.7300436 3 + 90 2.2940094 1 274 2.7708383 3 + 91 2.2969248 1 275 2.9194233 3 + 92 2.3977844 1 276 2.9223938 3 + 93 2.4102324 1 277 2.9833258 3 + 94 2.5252734 1 278 3.1201646 3 + 95 2.5268986 1 279 3.1703544 3 + 96 2.5436792 1 280 3.1869605 3 + 97 2.5901253 1 281 3.3192290 3 + 98 2.6287830 1 282 3.3637687 3 + 99 2.7915532 1 283 3.3940658 3 + 100 2.8081219 1 284 3.4839186 3 + 101 2.9035536 1 285 3.5327643 3 + 102 2.9266370 1 286 3.7915045 3 + 103 2.9832621 1 287 3.8727614 3 + 104 3.0793943 1 288 3.9157917 3 + 105 3.1749927 1 289 4.0929348 3 + 106 3.2221414 1 290 4.1056703 3 + 107 3.3407077 1 291 4.6386466 3 + 108 3.3473452 1 292 4.6743090 3 + 109 3.3754638 1 293 4.6865917 3 + 110 3.3834415 1 294 4.9406319 3 + 111 3.4612918 1 295 5.3956447 3 + 112 3.5291587 1 296 5.5072620 3 + 113 3.6068992 1 297 5.5249879 3 + 114 3.7803457 1 298 5.5264029 3 + 115 3.8341426 1 299 5.6843121 3 + 116 3.8687176 1 300 5.9030371 3 + 117 3.9929463 1 301 5.9730503 3 + 118 4.0748402 1 302 6.7349444 3 + 119 4.1248856 1 303 6.7424533 3 + 120 4.2858940 1 304 6.7618662 3 + 121 4.6431159 1 305 6.8074375 3 + 122 4.6761163 1 306 6.9704872 3 + 123 4.7763287 1 307 6.9766694 3 + 124 4.9469336 1 308 7.2675957 3 + 125 4.9827718 1 309 7.2871075 3 + 126 5.1121538 1 310 7.2892611 3 + 127 5.1184331 1 311 7.5022391 3 + 128 5.3560935 1 312 8.3528204 3 + 129 5.5066918 1 313 9.0985878 3 + 130 5.5252403 1 314 9.1433569 3 + 131 5.8560449 1 315 9.6375879 3 + 132 5.9248521 1 316 10.2990339 3 + 133 5.9251471 1 317 15.0538954 3 + 134 6.1780786 1 318 0.0947722 4 + 135 6.4175839 1 319 0.2125195 4 + 136 6.7390310 1 320 0.4085780 4 + 137 6.7693232 1 321 0.4440301 4 + 138 6.7815453 1 322 0.6043105 4 + 139 6.8418192 1 323 0.8179612 4 + 140 6.8642175 1 324 0.8464419 4 + 141 6.9605954 1 325 0.8696676 4 + 142 7.0202439 1 326 0.9781635 4 + 143 7.0897596 1 327 0.9940413 4 + 144 7.2717790 1 328 1.1439971 4 + 145 7.2978027 1 329 1.4460321 4 + 146 7.4612760 1 330 1.7173103 4 + 147 7.5113315 1 331 1.7738650 4 + 148 7.5366024 1 332 1.8327811 4 + 149 8.0464403 1 333 1.8794397 4 + 150 8.1998784 1 334 2.2204946 4 + 151 8.2237757 1 335 2.2948464 4 + 152 9.0701907 1 336 2.3860568 4 + 153 9.2295996 1 337 2.5013672 4 + 154 9.4612160 1 338 2.7300436 4 + 155 9.9811616 1 339 2.8556061 4 + 156 10.1914431 1 340 2.9223938 4 + 157 14.6630596 1 341 3.0999369 4 + 158 14.8374302 1 342 3.1201646 4 + 159 14.8944477 1 343 3.1703544 4 + 160 0.1025759 2 344 3.2556734 4 + 161 0.1328806 2 345 3.3192290 4 + 162 0.1388259 2 346 3.3637687 4 + 163 0.1487215 2 347 3.3940658 4 + 164 0.3299779 2 348 3.5327643 4 + 165 0.4611693 2 349 3.8727614 4 + 166 0.4862569 2 350 4.0929348 4 + 167 0.5260488 2 351 4.6386466 4 + 168 0.5564147 2 352 4.6865917 4 + 169 0.6679560 2 353 5.5054205 4 + 170 0.6936829 2 354 5.5249879 4 + 171 0.7620144 2 355 5.6843121 4 + 172 0.8404691 2 356 5.9000822 4 + 173 0.8890740 2 357 5.9030371 4 + 174 0.9016682 2 358 5.9730503 4 + 175 0.9443638 2 359 6.7349444 4 + 176 1.0885270 2 360 6.7424533 4 + 177 1.1167979 2 361 6.7526460 4 + 178 1.1701445 2 362 6.7618662 4 + 179 1.2496709 2 363 6.9704872 4 + 180 1.3326578 2 364 7.2675957 4 + 181 1.4880173 2 365 7.2892611 4 + 182 1.5643793 2 366 8.9664208 4 + 183 1.7574588 2 367 9.1433569 4 + 184 1.8902937 2 368 9.6375879 4 +------------------------------------------------------------------------ + -261.35619727749929 -31.940576233688891 -27.414766628748868 -20.680696146697645 -20.658049095465717 -20.658049071817231 -11.402317120601083 -11.387903151706928 -11.387900820755771 -4.1344223445479535 -2.7112238817393761 -1.5280664869003699 -1.5064205386576393 -1.5062053775247370 -0.86618045946423061 -0.80771550755878618 -0.80683471146649532 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6.1780786432978685 6.7390310105558324 6.7693231580636510 6.8343301990369749 6.8418191940585746 6.8642174929628128 7.0202438815714503 7.2717789657633851 7.2978026812315617 7.2994029019976612 7.5113314801620579 8.1998783800214063 9.0701907036729565 9.2295996462466157 9.8561687519427572 9.9811616190816590 14.894447708916463 9.4772185463386185E-002 9.9309766056612209E-002 0.14627264138281051 0.21251947040510669 0.39161065415678681 0.40857802627222117 0.44403010393697201 0.51171554016602971 0.60431052951091191 0.64844330698351582 0.72403908045426657 0.75452956858177778 0.84644187036260665 0.86966755477336644 0.91712289380900347 0.97816353888529828 0.99404125334475824 1.0678000061585791 1.1439971152921959 1.2942736237093433 1.4460320547771395 1.4883021713685158 1.6133721911217216 1.7173102789302672 1.8327811021501572 1.8794396592570923 2.1933936383055261 2.2204945795083857 2.2948463678970779 2.3483376357905583 2.3860567788562110 2.4374546263423031 2.5013671874778800 2.5497156102969067 2.7300436321126837 2.7708383048178229 2.9194232604535948 2.9223938054261893 2.9833257667491284 3.1201645648316734 3.1703543961491150 3.1869604601357500 3.3192290364482795 3.3637687187865066 3.3940658274803526 3.4839185918205966 3.5327642954614302 3.7915044733102641 3.8727614372257153 3.9157917449569313 4.0929348298887973 4.1056703427521306 4.6386466339874985 4.6743090166684365 4.6865917262082286 4.9406318785964434 5.3956446699199985 5.5072619536138490 5.5249879082564970 5.5264028519267274 5.6843121168112232 5.9030371336522389 5.9730503258707559 6.7349443662047728 6.7424532701982987 6.7618662021944989 6.8074374618540512 6.9704871941256084 6.9766694314865436 7.2675957240142601 7.2871075014265534 7.2892611316123830 7.5022391192526232 8.3528204139618420 9.0985878104990228 9.1433568793711526 9.6375878762816161 10.299033899793557 15.053895369598260 9.4772185463494849E-002 0.21251947040520083 0.40857802627127282 0.44403010393682840 0.60431052950818864 0.81796118240995952 0.84644187036207152 0.86966755477161650 0.97816353888568486 0.99404125334231830 1.1439971152863595 1.4460320547761647 1.7173102789296426 1.7738650011655348 1.8327811021501743 1.8794396592568514 2.2204945795075082 2.2948463678959183 2.3860567788553251 2.5013671874791110 2.7300436321123467 2.8556060633605136 2.9223938054262115 3.0999368921253678 3.1201645648315171 3.1703543961490328 3.2556734189731062 3.3192290364484722 3.3637687187862553 3.3940658274797184 3.5327642954611624 3.8727614372243626 4.0929348298879695 4.6386466339862240 4.6865917262079053 5.5054205417366431 5.5249879082562661 5.6843121168064412 5.9000821897491988 5.9030371336522345 5.9730503258694476 6.7349443662045418 6.7424532701979674 6.7526460377467661 6.7618662021944616 6.9704871941241127 7.2675957240131890 7.2892611316111111 8.9664208281238995 9.1433568793707884 9.6375878762809624 + @CHECKOUT-I, Total execution time (CPU/WALL): 1798.38/ 333.99 seconds. +--executable xvtran finished with status 0 in 334.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330702270 + PPPH 198316211 + PPHH 29772180 + PHPH 15295579 + PHHH 4603909 + HHHH 181356 + + TOTAL 578871505 + @CHECKOUT-I, Total execution time (CPU/WALL): 78.99/ 73.58 seconds. +--executable xintprc finished with status 0 in 74.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.49/ 13.61 seconds. +--executable xfillfc finished with status 0 in 13.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00161 2.00137 2.00137 2.00033 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98057 1.98034 1.98034 1.98034 1.98025 + 1.96151 1.96098 1.96096 1.96096 1.96051 1.95407 1.93833 1.93833 + 1.93779 1.93758 1.93758 1.93674 1.93674 1.93554 1.93110 1.93110 + 1.93107 1.93107 1.92773 1.91646 1.89818 1.89818 1.87867 1.87867 + 0.11647 0.11647 0.10551 0.10551 0.07761 0.07573 0.07368 0.07343 + 0.07343 0.06253 0.06253 0.02729 0.02600 0.02600 0.02561 0.02370 + 0.02232 0.02232 0.01957 0.01782 0.01782 0.01545 0.01287 0.01287 + 0.01242 0.01238 0.01210 0.01156 0.01156 0.01034 0.00945 0.00945 + 0.00928 0.00913 0.00913 0.00891 0.00888 0.00888 0.00882 0.00882 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00799 0.00799 0.00757 + 0.00714 0.00714 0.00710 0.00699 0.00699 0.00690 0.00690 0.00667 + 0.00667 0.00622 0.00622 0.00558 0.00555 0.00555 0.00550 0.00539 + 0.00539 0.00456 0.00446 0.00446 0.00430 0.00400 0.00400 0.00342 + 0.00342 0.00325 0.00313 0.00313 0.00312 0.00299 0.00275 0.00275 + 0.00259 0.00259 0.00246 0.00241 0.00240 0.00240 0.00222 0.00222 + 0.00222 0.00222 0.00221 0.00181 0.00170 0.00170 0.00169 0.00165 + 0.00165 0.00149 0.00149 0.00145 0.00143 0.00143 0.00139 0.00138 + 0.00138 0.00138 0.00117 0.00116 0.00112 0.00109 0.00109 0.00104 + 0.00104 0.00093 0.00093 0.00089 0.00089 0.00089 0.00086 0.00086 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00051 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2596.76/ 381.00 seconds. +--executable xdens finished with status 0 in 381.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 159.99/ 134.49 seconds. +--executable xanti finished with status 0 in 134.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2386.25/ 78.42 seconds. +--executable xbcktrn finished with status 0 in 78.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000003 + C #2 y -2.6919744508 + C #2 z -0.0000000000 + C #3 x -2.3095238545 + C #3 z -1.3334042192 + C #4 z 1.3334042191 + O #5 y 3.3236115179 + O #5 z -0.0000000000 + O #6 x 2.8146908640 + O #6 z 1.6250625280 + O #7 z -1.6250625281 + + + FE#1 0.0000000000 0.0000000000 0.0000000003 + C #2 1 0.0000000000 -1.3459872254 -0.0000000000 + C #2 2 0.0000000000 1.3459872254 -0.0000000000 + C #3 1 -1.1547619272 0.0000000000 -0.6667021096 + C #3 2 1.1547619272 0.0000000000 -0.6667021096 + C #4 0.0000000000 0.0000000000 1.3334042191 + O #5 1 0.0000000000 1.6618057589 -0.0000000000 + O #5 2 0.0000000000 -1.6618057589 -0.0000000000 + O #6 1 1.4073454320 0.0000000000 0.8125312640 + O #6 2 -1.4073454320 0.0000000000 0.8125312640 + O #7 0.0000000000 0.0000000000 -1.6250625281 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000127 + C #2 y -17.3548552004 + C #2 z 0.0000000002 + C #3 x -17.8868389868 + C #3 z -10.3269712950 + C #4 z 10.3269713043 + O #5 y -119.1804456214 + O #5 z 0.0000000002 + O #6 x -100.9418563201 + O #6 z -58.2788079190 + O #7 z 58.2788079221 + + + FE#1 0.0000000000 0.0000000000 -0.0000000127 + C #2 1 0.0000000000 -8.6774276002 0.0000000001 + C #2 2 0.0000000000 8.6774276002 0.0000000001 + C #3 1 -8.9434194934 0.0000000000 -5.1634856475 + C #3 2 8.9434194934 0.0000000000 -5.1634856475 + C #4 0.0000000000 0.0000000000 10.3269713043 + O #5 1 0.0000000000 -59.5902228107 0.0000000001 + O #5 2 0.0000000000 59.5902228107 0.0000000001 + O #6 1 -50.4709281600 0.0000000000 -29.1394039595 + O #6 2 50.4709281600 0.0000000000 -29.1394039595 + O #7 0.0000000000 0.0000000000 58.2788079221 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000001 + C #2 y -0.9446148145 + C #2 z 0.0000000000 + C #3 x -0.7808675068 + C #3 z -0.4508340653 + C #4 z 0.4508340653 + O #5 y 1.4724130035 + O #5 z -0.0000000000 + O #6 x 1.2263559554 + O #6 z 0.7080369410 + O #7 z -0.7080369411 + + + FE#1 0.0000000000 0.0000000000 0.0000000001 + C #2 1 0.0000000000 -0.4723074073 0.0000000000 + C #2 2 0.0000000000 0.4723074073 0.0000000000 + C #3 1 -0.3904337534 0.0000000000 -0.2254170326 + C #3 2 0.3904337534 0.0000000000 -0.2254170326 + C #4 0.0000000000 0.0000000000 0.4508340653 + O #5 1 0.0000000000 0.7362065018 -0.0000000000 + O #5 2 0.0000000000 -0.7362065018 -0.0000000000 + O #6 1 0.6131779777 0.0000000000 0.3540184705 + O #6 2 -0.6131779777 0.0000000000 0.3540184705 + O #7 0.0000000000 0.0000000000 -0.7080369411 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.30 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000124 + C #2 y 2.1359948439 + C #2 z -0.0000000001 + C #3 x 4.7207055591 + C #3 z 2.7255006166 + C #4 z -2.7255006257 + O #5 y 68.3403187622 + O #5 z -0.0000000002 + O #6 x 57.4583052853 + O #6 z 33.1735680237 + O #7 z -33.1735680267 + + + FE#1 0.0000000000 0.0000000000 0.0000000124 + C #2 1 0.0000000000 1.0679974220 -0.0000000001 + C #2 2 0.0000000000 -1.0679974220 -0.0000000001 + C #3 1 2.3603527796 0.0000000000 1.3627503083 + C #3 2 -2.3603527796 0.0000000000 1.3627503083 + C #4 0.0000000000 0.0000000000 -2.7255006257 + O #5 1 0.0000000000 34.1701593811 -0.0000000001 + O #5 2 0.0000000000 -34.1701593811 -0.0000000001 + O #6 1 28.7291526426 0.0000000000 16.5867840119 + O #6 2 -28.7291526426 0.0000000000 16.5867840119 + O #7 0.0000000000 0.0000000000 -33.1735680267 + + + Evaluation of 2e integral derivatives required 8639.98 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0001572791 + C #2 z 0.0000000000 + C #3 x -0.0000753208 + C #3 z -0.0000434865 + C #4 z 0.0000434865 + O #5 y 0.0001121240 + O #5 z 0.0000000000 + O #6 x -0.0001023670 + O #6 z -0.0000591016 + O #7 z 0.0000591016 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0000786396 0.0000000000 + C #2 2 0.0000000000 -0.0000786396 0.0000000000 + C #3 1 -0.0000376604 0.0000000000 -0.0000217432 + C #3 2 0.0000376604 0.0000000000 -0.0000217432 + C #4 0.0000000000 0.0000000000 0.0000434865 + O #5 1 0.0000000000 0.0000560620 0.0000000000 + O #5 2 0.0000000000 -0.0000560620 0.0000000000 + O #6 1 -0.0000511835 0.0000000000 -0.0000295508 + O #6 2 0.0000511835 0.0000000000 -0.0000295508 + O #7 0.0000000000 0.0000000000 0.0000591016 + + + Molecular gradient norm 0.253E-03 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8644.25/ 595.29 seconds. +--executable xvdint finished with status 0 in 595.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000572 + 0.000000000000000 0.000078639558277 0.000000000000228 + 0.000000000000000 -0.000078639558277 0.000000000000228 + -0.000037660395340 0.000000000000000 -0.000021743239375 + 0.000037660395340 0.000000000000000 -0.000021743239375 + 0.000000000000000 0.000000000000000 0.000043486477761 + 0.000000000000000 0.000056061998865 0.000000000000025 + 0.000000000000000 -0.000056061998865 0.000000000000025 + -0.000051183506821 0.000000000000000 -0.000029550811415 + 0.000051183506821 0.000000000000000 -0.000029550811415 + 0.000000000000000 0.000000000000000 0.000059101622281 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.422864673722420 -0.000078639558277 + [rFeCE] 3.430573539681623 0.000043486478433 + [a90 ] 1.570796326794897 0.000000000000185 + [rFeCE] 3.430573539681623 0.000043486478433 + [a120 ] 2.094395102393195 0.000000000000245 + [dn90 ] -1.570796326794897 0.000000000000641 + [rFeCE] 3.430573539681623 0.000043486478433 + [a120 ] 2.094395102393195 0.000000000000245 + [d90 ] 1.570796326794897 -0.000000000000162 + [rFeCA] 3.422864673722420 -0.000078639558277 + [a90 ] 1.570796326794897 0.000000000000185 + [dn90 ] -1.570796326794897 0.000000000000641 + [rFeOA] 5.588197405643795 -0.000056061998865 + [a90 ] 1.570796326794897 0.000000000000185 + [d90 ] 1.570796326794897 -0.000000000000162 + [rFeOA] 5.588197405643795 -0.000056061998865 + [a90 ] 1.570796326794897 0.000000000000185 + [dn90 ] -1.570796326794897 0.000000000000641 + [rFeOE] 5.601047496623570 0.000059101622673 + [a90 ] 1.570796326794897 0.000000000000185 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.601047496623570 0.000059101622673 + [a90 ] 1.570796326794897 0.000000000000185 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.601047496623570 0.000059101622673 + [a90 ] 1.570796326794897 0.000000000000185 + [d0 ] -0.000000000000000 -0.000000000000000 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.307704 -0.076017 -0.942155 -0.038181 + rFeCE -0.076017 1.548345 -0.357748 -1.118312 + rFeOA -0.942155 -0.357748 1.467758 0.055944 + rFeOE -0.038181 -1.118312 0.055944 1.129494 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.336632 0.643312 0.613453 0.310650 + rFeCE 0.594651 -0.236540 -0.407994 0.651138 + rFeOA 0.359889 0.575810 -0.562373 -0.471868 + rFeOE 0.635256 -0.445692 0.375436 -0.506810 + The eigenvalues of the Hessian matrix: + 0.09412 0.51881 2.19860 2.64177 + Gradients along Hessian eigenvectors: + 0.00004 -0.00018 -0.00002 0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00034. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000786396 0.0000267950 1.8113019724 1.8113287674 + rFeCE 0.0000434865 -0.0001107016 1.8153813286 1.8152706270 + rFeOA -0.0000560620 0.0000107607 2.9571467025 2.9571574632 + rFeOE 0.0000591016 -0.0001369909 2.9639466778 2.9638096869 +-------------------------------------------------------------------------- + Minimum force: 0.000043486 / RMS force: 0.000060645 + Updating structure... + Rotational constants (in cm-1): + 0.0268197705 0.0268197705 0.0312101322 + Rotational constants (in MHz): + 804.0366052941 804.0366052941 935.6563562733 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.42291531 0.00000000 + C 6 -2.97078267 -0.00000000 -1.71518217 + C 6 -0.00000000 0.00000000 3.43036434 + C 6 2.97078267 -0.00000000 -1.71518217 + C 6 -0.00000000 3.42291531 0.00000000 + O 8 0.00000000 -5.58821774 0.00000000 + O 8 -0.00000000 5.58821774 0.00000000 + O 8 -4.85042523 -0.00000000 -2.80039431 + O 8 -0.00000000 -0.00000000 5.60078862 + O 8 4.85042523 -0.00000000 -2.80039431 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.81133 0.00000 + C [ 3] 1.81527 2.56439 0.00000 + C [ 4] 1.81527 2.56439 3.14414 0.00000 + C [ 5] 1.81527 2.56439 3.14414 3.14414 0.00000 + C [ 6] 1.81133 3.62266 2.56439 2.56439 2.56439 + O [ 7] 2.95716 1.14583 3.46987 3.46987 3.46987 + O [ 8] 2.95716 4.76849 3.46987 3.46987 3.46987 + O [ 9] 2.96381 3.47348 1.14854 4.17846 4.17846 + O [10] 2.96381 3.47348 4.17846 1.14854 4.17846 + O [11] 2.96381 3.47348 4.17846 4.17846 1.14854 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76849 0.00000 + O [ 8] 1.14583 5.91431 0.00000 + O [ 9] 3.47348 4.18676 4.18676 0.00000 + O [10] 3.47348 4.18676 4.18676 5.13347 0.00000 + O [11] 3.47348 4.18676 4.18676 5.13347 5.13347 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0268197705 0.0312101322 0.0268197705 + Rotational constants (in MHz): + 804.0366052941 935.6563562733 804.0366052941 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.69/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 801.1032104478 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.18/ 0.18 SECONDS. + @TWOEL-I, 50218141 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 191069516 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 99181448 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 145970943 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 486440048. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4378.04/ 198.34 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4379.23/ 198.63 seconds. +--executable xvmol finished with status 0 in 198.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.91/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.142499401975556 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.142350875142938 0.9454292216D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.142276612136584 0.6171424561D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 3 -1826.142239479173668 0.5553314721D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 4 -1826.142220915033022 0.2679386320D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 5 -1826.142211632771023 0.1839081951D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 6 -1826.142206991710054 0.1044635693D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 7 -1826.142204671137961 0.4682254680D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.142202350604066 0.2125301457D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.142202350616344 0.2797739577D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.142202350657726 0.1216670447D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.142202350651360 0.3881717650D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.142202350618618 0.2600196889D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.142202350600883 0.4383788887D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.142202350625439 0.1781063519D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.142202350600883 0.2977533287D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.142202350602702 0.1840436736D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.142202350612706 0.3262343862D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.142202350630441 0.1574566388D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.142202350637262 0.4263665954D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.142202350643629 0.1876635825D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999801 + E(SCF)= -1826.142202350637262 0.8342009306D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- 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74.7730894740 A2' B1 (2) + 190 271 2.7708612042 75.3989665754 A2'' B2 (3) + 191 181 2.7915265397 75.9612989433 E' B1 (2) + 192 74 2.7915265405 75.9612989649 E' A1 (1) + 193 75 2.8081884960 76.4146938230 A1' A1 (1) + 194 339 2.8556034565 77.7049204940 A1'' A2 (4) + 195 182 2.8559663141 77.7147943510 A2' B1 (2) + 196 183 2.9035450614 79.0094778837 E' B1 (2) + 197 76 2.9035450617 79.0094778922 E' A1 (1) + 198 272 2.9194203672 79.4414669168 A2'' B2 (3) + 199 340 2.9224056953 79.5227018245 E'' A2 (4) + 200 273 2.9224056953 79.5227018245 E'' B2 (3) + 201 77 2.9266605785 79.6384830822 A1' A1 (1) + 202 184 2.9384252034 79.9586148010 A2' B1 (2) + 203 185 2.9832731268 81.1789888396 E' B1 (2) + 204 78 2.9832731269 81.1789888417 E' A1 (1) + 205 274 2.9833463563 81.1809815156 A2'' B2 (3) + 206 186 3.0794176337 83.7952138802 E' B1 (2) + 207 79 3.0794176340 83.7952138870 E' A1 (1) + 208 341 3.0999544952 84.3540502920 A1'' A2 (4) + 209 275 3.1201619527 84.9039231641 E'' B2 (3) + 210 342 3.1201619527 84.9039231641 E'' A2 (4) + 211 343 3.1703928519 86.2707754210 E'' A2 (4) + 212 276 3.1703928519 86.2707754210 E'' B2 (3) + 213 187 3.1750208937 86.3967108409 E' B1 (2) + 214 80 3.1750208937 86.3967108414 E' A1 (1) + 215 277 3.1869774751 86.7220659632 A2'' B2 (3) + 216 81 3.2221810774 87.6800046820 A1' A1 (1) + 217 344 3.2556897004 88.5918206690 A1'' A2 (4) + 218 345 3.3192521620 90.3214431820 E'' A2 (4) + 219 278 3.3192521620 90.3214431820 E'' B2 (3) + 220 82 3.3407003451 90.9050779151 A1' A1 (1) + 221 188 3.3473765265 91.0867460477 E' B1 (2) + 222 83 3.3473765266 91.0867460489 E' A1 (1) + 223 346 3.3637987580 91.5336176834 E'' A2 (4) + 224 279 3.3637987580 91.5336176834 E'' B2 (3) + 225 189 3.3754735987 91.8513062515 E' B1 (2) + 226 84 3.3754735988 91.8513062536 E' A1 (1) + 227 190 3.3834295744 92.0677993560 E' B1 (2) + 228 85 3.3834295758 92.0677993935 E' A1 (1) + 229 347 3.3941086516 92.3583918206 E'' A2 (4) + 230 280 3.3941086516 92.3583918206 E'' B2 (3) + 231 86 3.4613078385 94.1869746585 A1' A1 (1) + 232 191 3.4616707180 94.1968491109 A2' B1 (2) + 233 281 3.4839387838 94.8027939891 A2'' B2 (3) + 234 87 3.5292613425 96.0360835087 A1' A1 (1) + 235 282 3.5328104124 96.1326586106 E'' B2 (3) + 236 348 3.5328104124 96.1326586106 E'' A2 (4) + 237 192 3.6069392036 98.1498055694 E' B1 (2) + 238 88 3.6069392036 98.1498055699 E' A1 (1) + 239 193 3.7803246232 102.8678626977 E' B1 (2) + 240 89 3.7803246254 102.8678627595 E' A1 (1) + 241 283 3.7915025709 103.1720301193 A2'' B2 (3) + 242 90 3.8341738648 104.3331750566 A1' A1 (1) + 243 194 3.8688234953 105.2760394384 E' B1 (2) + 244 91 3.8688234960 105.2760394558 E' A1 (1) + 245 284 3.8728086363 105.3844806379 E'' B2 (3) + 246 349 3.8728086363 105.3844806380 E'' A2 (4) + 247 285 3.9159053233 106.5572011098 A2'' B2 (3) + 248 195 3.9930505396 108.6564291675 E' B1 (2) + 249 92 3.9930505396 108.6564291678 E' A1 (1) + 250 196 4.0507823793 110.2273923932 A2' B1 (2) + 251 93 4.0748820772 110.8831785127 E' A1 (1) + 252 197 4.0748820772 110.8831785127 E' B1 (2) + 253 286 4.0930678888 111.3780396042 E'' B2 (3) + 254 350 4.0930678888 111.3780396043 E'' A2 (4) + 255 287 4.1056945616 111.7216288377 A2'' B2 (3) + 256 94 4.1250188163 112.2474685421 A1' A1 (1) + 257 95 4.2860447698 116.6292075014 A1' A1 (1) + 258 288 4.6386762669 126.2247983679 E'' B2 (3) + 259 351 4.6386762669 126.2247983680 E'' A2 (4) + 260 198 4.6431300579 126.3459921828 E' B1 (2) + 261 96 4.6431300580 126.3459921831 E' A1 (1) + 262 289 4.6743525454 127.1955992601 A2'' B2 (3) + 263 199 4.6761346160 127.2440918663 E' B1 (2) + 264 97 4.6761346161 127.2440918686 E' A1 (1) + 265 290 4.6866557290 127.5303859048 E'' B2 (3) + 266 352 4.6866557290 127.5303859048 E'' A2 (4) + 267 200 4.7036782296 127.9935916947 A2' B1 (2) + 268 98 4.7764291079 129.9732437388 A1' A1 (1) + 269 291 4.9406127039 134.4409065163 A2'' B2 (3) + 270 99 4.9469387718 134.6130475763 A1' A1 (1) + 271 201 4.9829376624 135.5926271890 E' B1 (2) + 272 100 4.9829376634 135.5926272159 E' A1 (1) + 273 202 5.1124249866 139.1161564135 E' B1 (2) + 274 101 5.1124249868 139.1161564187 E' A1 (1) + 275 102 5.1184505805 139.2801211598 A1' A1 (1) + 276 103 5.3563142681 145.7527211605 A1' A1 (1) + 277 292 5.3956119456 146.8220653285 A2'' B2 (3) + 278 353 5.5054155107 149.8099722378 A1'' A2 (4) + 279 203 5.5055484146 149.8135887369 A2' B1 (2) + 280 104 5.5066873916 149.8445818773 A1' A1 (1) + 281 293 5.5072572061 149.8600873170 A2'' B2 (3) + 282 204 5.5245169605 150.3297491125 A2' B1 (2) + 283 294 5.5249967065 150.3428036640 E'' B2 (3) + 284 354 5.5249967065 150.3428036640 E'' A2 (4) + 285 205 5.5252492735 150.3496763628 E' B1 (2) + 286 105 5.5252492735 150.3496763628 E' A1 (1) + 287 295 5.5264121144 150.3813188724 A2'' B2 (3) + 288 296 5.6843335851 154.6785805583 E'' B2 (3) + 289 355 5.6843335851 154.6785805584 E'' A2 (4) + 290 206 5.8561155639 159.3530058446 E' B1 (2) + 291 106 5.8561155639 159.3530058452 E' A1 (1) + 292 356 5.9001219641 160.5504808732 A1'' A2 (4) + 293 297 5.9030571225 160.6303505917 E'' B2 (3) + 294 357 5.9030571225 160.6303505917 E'' A2 (4) + 295 107 5.9249211034 161.2252997594 A1' A1 (1) + 296 207 5.9251934431 161.2327105004 E' B1 (2) + 297 108 5.9251934431 161.2327105004 E' A1 (1) + 298 298 5.9731179197 162.5368018053 E'' B2 (3) + 299 358 5.9731179197 162.5368018053 E'' A2 (4) + 300 109 6.1781793614 168.1168073169 E' A1 (1) + 301 208 6.1781793614 168.1168073175 E' B1 (2) + 302 110 6.4176717363 174.6337261516 A1' A1 (1) + 303 359 6.7350247183 183.2693398173 E'' A2 (4) + 304 299 6.7350247183 183.2693398173 E'' B2 (3) + 305 209 6.7390352669 183.3784723925 E' B1 (2) + 306 111 6.7390352669 183.3784723925 E' A1 (1) + 307 360 6.7424504856 183.4714052197 E'' A2 (4) + 308 300 6.7424504856 183.4714052197 E'' B2 (3) + 309 361 6.7526587813 183.7491870680 A1'' A2 (4) + 310 301 6.7618813902 184.0001470143 E'' B2 (3) + 311 362 6.7618813902 184.0001470143 E'' A2 (4) + 312 210 6.7693376268 184.2030415270 E' B1 (2) + 313 112 6.7693376268 184.2030415270 E' A1 (1) + 314 113 6.7815677667 184.5358405530 A1' A1 (1) + 315 302 6.8075717319 185.2434444208 A2'' B2 (3) + 316 211 6.8344967025 185.9761101187 A2' B1 (2) + 317 212 6.8419062052 186.1777329368 E' B1 (2) + 318 114 6.8419062052 186.1777329374 E' A1 (1) + 319 213 6.8642970639 186.7870191782 E' B1 (2) + 320 115 6.8642970639 186.7870191782 E' A1 (1) + 321 116 6.9607292973 189.4110736532 A1' A1 (1) + 322 363 6.9706069299 189.6798576992 E'' A2 (4) + 323 303 6.9706069299 189.6798576992 E'' B2 (3) + 324 304 6.9767158193 189.8460890324 A2'' B2 (3) + 325 214 7.0202901315 191.0318063463 E' B1 (2) + 326 117 7.0202901315 191.0318063469 E' A1 (1) + 327 118 7.0898563222 192.9247986334 A1' A1 (1) + 328 364 7.2675831319 197.7609909941 E'' A2 (4) + 329 305 7.2675831319 197.7609909941 E'' B2 (3) + 330 215 7.2717748237 197.8750527254 E' B1 (2) + 331 119 7.2717748237 197.8750527258 E' A1 (1) + 332 306 7.2871326076 198.2929592712 A2'' B2 (3) + 333 365 7.2892845252 198.3515159273 E'' A2 (4) + 334 307 7.2892845252 198.3515159274 E'' B2 (3) + 335 216 7.2978338053 198.5841536668 E' B1 (2) + 336 120 7.2978338054 198.5841536672 E' A1 (1) + 337 217 7.2994386600 198.6278239834 A2' B1 (2) + 338 121 7.4612780450 203.0316975368 A1' A1 (1) + 339 308 7.5022348902 204.1461899533 A2'' B2 (3) + 340 218 7.5113865521 204.3952193348 E' B1 (2) + 341 122 7.5113865521 204.3952193356 E' A1 (1) + 342 123 7.5366534003 205.0827652295 A1' A1 (1) + 343 124 8.0464438694 218.9548691364 A1' A1 (1) + 344 219 8.2002789121 223.1409334632 E' B1 (2) + 345 125 8.2002789123 223.1409334703 E' A1 (1) + 346 126 8.2237303962 223.7790807897 A1' A1 (1) + 347 309 8.3528079781 227.2914603581 A2'' B2 (3) + 348 366 8.9664222601 243.9887538456 A1'' A2 (4) + 349 220 9.0702824081 246.8149321536 E' B1 (2) + 350 127 9.0702824081 246.8149321537 E' A1 (1) + 351 310 9.0986740948 247.5875092249 A2'' B2 (3) + 352 311 9.1433450018 248.8030664012 E'' B2 (3) + 353 367 9.1433450018 248.8030664012 E'' A2 (4) + 354 221 9.2296902457 251.1526399395 E' B1 (2) + 355 128 9.2296902458 251.1526399422 E' A1 (1) + 356 129 9.4611737836 257.4516272385 A1' A1 (1) + 357 368 9.6376882621 262.2548303889 E'' A2 (4) + 358 312 9.6376882621 262.2548303889 E'' B2 (3) + 359 222 9.8563616213 268.2052350051 A2' B1 (2) + 360 223 9.9812517573 271.6036683789 E' B1 (2) + 361 130 9.9812517573 271.6036683810 E' A1 (1) + 362 131 10.1915459979 277.3260655870 A1' A1 (1) + 363 313 10.2990273937 280.2507830572 A2'' B2 (3) + 364 132 14.6633675209 399.0105155453 A1' A1 (1) + 365 133 14.8382917573 403.7704460099 A1' A1 (1) + 366 224 14.8954773676 405.3265455749 E' B1 (2) + 367 134 14.8954773676 405.3265455752 E' A1 (1) + 368 314 15.0542390748 409.6466712593 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 131.74/ 54.07 seconds. +--executable xvscf finished with status 0 in 54.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50218141 AO integrals were read. + 44182328 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99181448 AO integrals were read. + 93483597 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191069516 AO integrals were read. + 182877196 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145970943 AO integrals were read. + 147359159 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5280832 1 176 2.7915265 2 + 2 -1.5064309 1 177 2.8559663 2 + 3 -1.5062156 1 178 2.9035451 2 + 4 -0.8661859 1 179 2.9384252 2 + 5 -0.8077108 1 180 2.9832731 2 + 6 -0.8068361 1 181 3.0794176 2 + 7 -0.7321978 1 182 3.1750209 2 + 8 -0.6698424 1 183 3.3473765 2 + 9 -0.6492131 1 184 3.3754736 2 + 10 -0.6255467 1 185 3.3834296 2 + 11 -0.6082478 1 186 3.4616707 2 + 12 -0.3497051 1 187 3.6069392 2 + 13 -1.5062156 2 188 3.7803246 2 + 14 -0.8077108 2 189 3.8688235 2 + 15 -0.6698424 2 190 3.9930505 2 + 16 -0.6492131 2 191 4.0507824 2 + 17 -0.6378731 2 192 4.0748821 2 + 18 -0.6255467 2 193 4.6431301 2 + 19 -0.3497051 2 194 4.6761346 2 + 20 -1.5279237 3 195 4.7036782 2 + 21 -0.8262405 3 196 4.9829377 2 + 22 -0.6742798 3 197 5.1124250 2 + 23 -0.6702635 3 198 5.5055484 2 + 24 -0.6310466 3 199 5.5245170 2 + 25 -0.6033840 3 200 5.5252493 2 + 26 -0.4816773 3 201 5.8561156 2 + 27 -0.6742798 4 202 5.9251934 2 + 28 -0.6310466 4 203 6.1781794 2 + 29 -0.4816773 4 204 6.7390353 2 + 30 0.0698508 1 205 6.7693376 2 + 31 0.1025799 1 206 6.8344967 2 + 32 0.1328890 1 207 6.8419062 2 + 33 0.1487436 1 208 6.8642971 2 + 34 0.2533620 1 209 7.0202901 2 + 35 0.3279805 1 210 7.2717748 2 + 36 0.3299868 1 211 7.2978338 2 + 37 0.3476392 1 212 7.2994387 2 + 38 0.4159266 1 213 7.5113866 2 + 39 0.4611672 1 214 8.2002789 2 + 40 0.4862622 1 215 9.0702824 2 + 41 0.5564220 1 216 9.2296902 2 + 42 0.5889093 1 217 9.8563616 2 + 43 0.6446485 1 218 9.9812518 2 + 44 0.6679833 1 219 14.8954774 2 + 45 0.6936822 1 220 0.0947785 3 + 46 0.7114828 1 221 0.0993145 3 + 47 0.7620313 1 222 0.1462836 3 + 48 0.7620408 1 223 0.2125357 3 + 49 0.8404738 1 224 0.3916068 3 + 50 0.8890906 1 225 0.4085754 3 + 51 0.8928196 1 226 0.4440249 3 + 52 0.9443794 1 227 0.5117076 3 + 53 1.0783704 1 228 0.6043082 3 + 54 1.0885625 1 229 0.6484709 3 + 55 1.1168224 1 230 0.7240428 3 + 56 1.2005915 1 231 0.7545325 3 + 57 1.2496769 1 232 0.8464498 3 + 58 1.2902944 1 233 0.8696811 3 + 59 1.3326645 1 234 0.9171383 3 + 60 1.3600465 1 235 0.9781879 3 + 61 1.4880579 1 236 0.9940575 3 + 62 1.5029312 1 237 1.0677998 3 + 63 1.5644573 1 238 1.1439984 3 + 64 1.7539577 1 239 1.2942859 3 + 65 1.7574768 1 240 1.4460592 3 + 66 1.8903201 1 241 1.4883011 3 + 67 1.9436348 1 242 1.6134392 3 + 68 1.9550229 1 243 1.7172928 3 + 69 2.0421743 1 244 1.8327942 3 + 70 2.1890418 1 245 1.8794814 3 + 71 2.2940059 1 246 2.1934134 3 + 72 2.2970158 1 247 2.2205242 3 + 73 2.3978162 1 248 2.2948285 3 + 74 2.4102264 1 249 2.3483270 3 + 75 2.5253155 1 250 2.3860408 3 + 76 2.5269067 1 251 2.4374622 3 + 77 2.5437249 1 252 2.5013636 3 + 78 2.5901187 1 253 2.5497458 3 + 79 2.6288045 1 254 2.7300786 3 + 80 2.7915265 1 255 2.7708612 3 + 81 2.8081885 1 256 2.9194204 3 + 82 2.9035451 1 257 2.9224057 3 + 83 2.9266606 1 258 2.9833464 3 + 84 2.9832731 1 259 3.1201620 3 + 85 3.0794176 1 260 3.1703929 3 + 86 3.1750209 1 261 3.1869775 3 + 87 3.2221811 1 262 3.3192522 3 + 88 3.3407003 1 263 3.3637988 3 + 89 3.3473765 1 264 3.3941087 3 + 90 3.3754736 1 265 3.4839388 3 + 91 3.3834296 1 266 3.5328104 3 + 92 3.4613078 1 267 3.7915026 3 + 93 3.5292613 1 268 3.8728086 3 + 94 3.6069392 1 269 3.9159053 3 + 95 3.7803246 1 270 4.0930679 3 + 96 3.8341739 1 271 4.1056946 3 + 97 3.8688235 1 272 4.6386763 3 + 98 3.9930505 1 273 4.6743525 3 + 99 4.0748821 1 274 4.6866557 3 + 100 4.1250188 1 275 4.9406127 3 + 101 4.2860448 1 276 5.3956119 3 + 102 4.6431301 1 277 5.5072572 3 + 103 4.6761346 1 278 5.5249967 3 + 104 4.7764291 1 279 5.5264121 3 + 105 4.9469388 1 280 5.6843336 3 + 106 4.9829377 1 281 5.9030571 3 + 107 5.1124250 1 282 5.9731179 3 + 108 5.1184506 1 283 6.7350247 3 + 109 5.3563143 1 284 6.7424505 3 + 110 5.5066874 1 285 6.7618814 3 + 111 5.5252493 1 286 6.8075717 3 + 112 5.8561156 1 287 6.9706069 3 + 113 5.9249211 1 288 6.9767158 3 + 114 5.9251934 1 289 7.2675831 3 + 115 6.1781794 1 290 7.2871326 3 + 116 6.4176717 1 291 7.2892845 3 + 117 6.7390353 1 292 7.5022349 3 + 118 6.7693376 1 293 8.3528080 3 + 119 6.7815678 1 294 9.0986741 3 + 120 6.8419062 1 295 9.1433450 3 + 121 6.8642971 1 296 9.6376883 3 + 122 6.9607293 1 297 10.2990274 3 + 123 7.0202901 1 298 15.0542391 3 + 124 7.0898563 1 299 0.0947785 4 + 125 7.2717748 1 300 0.2125357 4 + 126 7.2978338 1 301 0.4085754 4 + 127 7.4612780 1 302 0.4440249 4 + 128 7.5113866 1 303 0.6043082 4 + 129 7.5366534 1 304 0.8179752 4 + 130 8.0464439 1 305 0.8464498 4 + 131 8.2002789 1 306 0.8696811 4 + 132 8.2237304 1 307 0.9781879 4 + 133 9.0702824 1 308 0.9940575 4 + 134 9.2296902 1 309 1.1439984 4 + 135 9.4611738 1 310 1.4460592 4 + 136 9.9812518 1 311 1.7172928 4 + 137 10.1915460 1 312 1.7738798 4 + 138 14.6633675 1 313 1.8327942 4 + 139 14.8382918 1 314 1.8794814 4 + 140 14.8954774 1 315 2.2205242 4 + 141 0.1025799 2 316 2.2948285 4 + 142 0.1328890 2 317 2.3860408 4 + 143 0.1388462 2 318 2.5013636 4 + 144 0.1487436 2 319 2.7300786 4 + 145 0.3299868 2 320 2.8556035 4 + 146 0.4611672 2 321 2.9224057 4 + 147 0.4862622 2 322 3.0999545 4 + 148 0.5260536 2 323 3.1201620 4 + 149 0.5564220 2 324 3.1703929 4 + 150 0.6679833 2 325 3.2556897 4 + 151 0.6936822 2 326 3.3192522 4 + 152 0.7620313 2 327 3.3637988 4 + 153 0.8404738 2 328 3.3941087 4 + 154 0.8890906 2 329 3.5328104 4 + 155 0.9016850 2 330 3.8728086 4 + 156 0.9443794 2 331 4.0930679 4 + 157 1.0885625 2 332 4.6386763 4 + 158 1.1168224 2 333 4.6866557 4 + 159 1.1702271 2 334 5.5054155 4 + 160 1.2496769 2 335 5.5249967 4 + 161 1.3326645 2 336 5.6843336 4 + 162 1.4880579 2 337 5.9001220 4 + 163 1.5644573 2 338 5.9030571 4 + 164 1.7574768 2 339 5.9731179 4 + 165 1.8903201 2 340 6.7350247 4 + 166 1.9550229 2 341 6.7424505 4 + 167 2.1844172 2 342 6.7526588 4 + 168 2.1890418 2 343 6.7618814 4 + 169 2.2940059 2 344 6.9706069 4 + 170 2.3857794 2 345 7.2675831 4 + 171 2.4102264 2 346 7.2892845 4 + 172 2.5253155 2 347 8.9664223 4 + 173 2.5437249 2 348 9.1433450 4 + 174 2.5901187 2 349 9.6376883 4 + 175 2.7478606 2 +------------------------------------------------------------------------ + -1.5280832493265992 -1.5064308586228901 -1.5062155922549316 -0.86618592333415978 -0.80771081791651667 -0.80683610743170908 -0.73219784637273133 -0.66984241188822047 -0.64921312035700562 -0.62554670678056434 -0.60824781902202041 -0.34970510854795422 -1.5062155922552218 -0.80771081791656740 -0.66984241188806470 -0.64921312035708356 -0.63787311398959945 -0.62554670678038815 -0.34970510854814502 -1.5279237086914064 -0.82624047384370503 -0.67427975967717879 -0.67026354691429868 -0.63104660984029715 -0.60338404039474469 -0.48167730679373466 -0.67427975967706177 -0.63104660984006544 -0.48167730679340487 6.9850763733702678E-002 0.10257990619127656 0.13288895076259705 0.14874361834140859 0.25336204730804202 0.32798048075430569 0.32998683386136940 0.34763922734729064 0.41592661220847815 0.46116717504550081 0.48626216065338662 0.55642195383981574 0.58890929662284330 0.64464850943052510 0.66798333654476472 0.69368219516403506 0.71148284940627049 0.76203133953059898 0.76204080448150824 0.84047375094865995 0.88909059200665119 0.89281962499472556 0.94437940023095501 1.0783704450248164 1.0885624567251471 1.1168224046172339 1.2005915120387025 1.2496769160718091 1.2902943533599156 1.3326645083381548 1.3600465042338026 1.4880579402289305 1.5029311790665503 1.5644572937173702 1.7539577041665426 1.7574767963898157 1.8903200853602173 1.9436347747735252 1.9550229057156596 2.0421743431539237 2.1890418154550755 2.2940058707446820 2.2970158215588143 2.3978162203689766 2.4102263758676257 2.5253154709104209 2.5269067270258403 2.5437248576572795 2.5901186830840257 2.6288045089793091 2.7915265405029785 2.8081884959568226 2.9035450616657976 2.9266605784619570 2.9832731268514316 3.0794176339822208 3.1750208936969839 3.2221810774247155 3.3407003451018444 3.3473765265773512 3.3754735988026825 3.3834295757830519 3.4613078384868499 3.5292613424663624 3.6069392036073507 3.7803246254481224 3.8341738647735433 3.8688234959719763 3.9930505395711218 4.0748820772075431 4.1250188162849097 4.2860447698288722 4.6431300579540196 4.6761346160969044 4.7764291079283057 4.9469387718184281 4.9829376633560107 5.1124249867699261 5.1184505804959342 5.3563142681116842 5.5066873916191810 5.5252492735392300 5.8561155639450400 5.9249211034009042 5.9251934431372257 6.1781793613953724 6.4176717362938449 6.7390352668560389 6.7693376268036225 6.7815677667096885 6.8419062052313331 6.8642970639348526 6.9607292973275614 7.0202901314772923 7.0898563221679698 7.2717748236870294 7.2978338053610594 7.4612780450112419 7.5113865521309959 7.5366534003385661 8.0464438693839337 8.2002789123265831 8.2237303962184960 9.0702824081237701 9.2296902458178920 9.4611737835611329 9.9812517573431006 10.191545997877760 14.663367520863208 14.838291757333245 14.895477367579861 0.10257990619122072 0.13288895076348856 0.13884616835921770 0.14874361828742663 0.32998683336285961 0.46116717392345402 0.48626216059573996 0.52605362656268850 0.55642195383584470 0.66798333461810799 0.69368219514138663 0.76203133953677937 0.84047375093673382 0.88909059188319073 0.90168497266675385 0.94437940016045041 1.0885624541234988 1.1168224027570115 1.1702270596684741 1.2496769120656837 1.3326645062409039 1.4880579392461664 1.5644572937145895 1.7574767962894975 1.8903200852442046 1.9550229055142474 2.1844172072387180 2.1890418152275473 2.2940058706975854 2.3857794489766326 2.4102263755823206 2.5253154708833141 2.5437248576767959 2.5901186828473262 2.7478606425425292 2.7915265397104476 2.8559663141186009 2.9035450613552518 2.9384252033648197 2.9832731267762762 3.0794176337321653 3.1750208936802369 3.3473765265330955 3.3754735987242022 3.3834295744022720 3.4616707179584219 3.6069392035918915 3.7803246231741134 3.8688234953299183 3.9930505395596692 4.0507823793020821 4.0748820772075520 4.6431300579432930 4.6761346160119581 4.7036782295567141 4.9829376623682071 5.1124249865767659 5.5055484145981994 5.5245169605185040 5.5252492735388987 5.8561155639234705 5.9251934431371618 6.1781793614190867 6.7390352668540912 6.7693376268020931 6.8344967025357937 6.8419062052091766 6.8642970639343348 7.0202901314554822 7.2717748236713220 7.2978338053483256 7.2994386600492529 7.5113865521001753 8.2002789120656363 9.0702824081189082 9.2296902457175438 9.8563616212563669 9.9812517572681436 14.895477367565610 9.4778463679443467E-002 9.9314501184623857E-002 0.14628359600519505 0.21253571247826258 0.39160680228069400 0.40857535137619932 0.44402485642192380 0.51170759465742210 0.60430822287502184 0.64847086267866771 0.72404283085965071 0.75453252094867973 0.84644979526803044 0.86968105320466593 0.91713827895821864 0.97818793933416626 0.99405748142571759 1.0677997647884629 1.1439984350615406 1.2942858922053435 1.4460591583559208 1.4883011133572659 1.6134391893958002 1.7172927934710294 1.8327941870882622 1.8794814371870554 2.1934134181884000 2.2205241858902824 2.2948285380637823 2.3483269612533109 2.3860408220471574 2.4374622060671007 2.5013635717719653 2.5497458099070522 2.7300786005150401 2.7708612041896927 2.9194203671697454 2.9224056952776638 2.9833463562764302 3.1201619526665962 3.1703928518756239 3.1869774751400590 3.3192521620198301 3.3637987579631861 3.3941086516254924 3.4839387838377522 3.5328104123743840 3.7915025709163417 3.8728086363271452 3.9159053232762457 4.0930678887944723 4.1056945615513811 4.6386762669302088 4.6743525454169017 4.6866557289702460 4.9406127038834811 5.3956119455687910 5.5072572060766127 5.5249967064888201 5.5264121144371998 5.6843335851253034 5.9030571224735295 5.9731179196615747 6.7350247182698766 6.7424504856202532 6.7618813902077877 6.8075717319409721 6.9706069298626963 6.9767158193205416 7.2675831319226711 7.2871326075702632 7.2892845252172975 7.5022348901727165 8.3528079780788751 9.0986740947871816 9.1433450017555717 9.6376882620718334 10.299027393704431 15.054239074786640 9.4778463679381905E-002 0.21253571247818637 0.40857535137127193 0.44402485642138717 0.60430822287400121 0.81797518187436535 0.84644979526794495 0.86968105320413924 0.97818793933263859 0.99405748142571682 1.1439984350533146 1.4460591583552902 1.7172927934692421 1.7738798379801306 1.8327941870882367 1.8794814371867385 2.2205241858920566 2.2948285380730113 2.3860408220514300 2.5013635717723233 2.7300786005146986 2.8556034565293431 2.9224056952776225 3.0999544952221436 3.1201619526669506 3.1703928518754565 3.2556897003992717 3.3192521620193123 3.3637987579627242 3.3941086516249608 3.5328104123744639 3.8728086363283452 4.0930678887962415 4.6386762669321735 4.6866557289704289 5.5054155106930116 5.5249967064888343 5.6843335851267218 5.9001219641497968 5.9030571224736965 5.9731179196617132 6.7350247182697913 6.7424504856202203 6.7526587813241346 6.7618813902080355 6.9706069298625870 7.2675831319219144 7.2892845252163001 8.9664222600891907 9.1433450017557707 9.6376882620717517 + @CHECKOUT-I, Total execution time (CPU/WALL): 1722.95/ 305.07 seconds. +--executable xvtran finished with status 0 in 305.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330705418 + PPPH 119669777 + PPHH 10839313 + PHPH 5639401 + PHHH 1023718 + HHHH 24653 + + TOTAL 467902280 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.142202350637 a.u. + E2(AA) = -0.383956861857 a.u. + E2(AB) = -1.796455497009 a.u. + E2(TOT) = -2.564369220722 a.u. + Total MP2 energy = -1828.706571571359 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07490 [ 19 19 144 144]-0.07490 [ 29 29 299 299]-0.07075 +[ 26 26 220 220]-0.07075 [ 29 26 299 220]-0.06067 [ 26 29 220 299]-0.06067 +[ 12 29 33 299]-0.05837 [ 29 12 299 33]-0.05837 [ 26 19 220 144]-0.05837 +[ 19 26 144 220]-0.05837 [ 26 12 220 33]-0.05358 [ 12 26 33 220]-0.05358 +[ 29 19 299 144]-0.05358 [ 19 29 144 299]-0.05358 [ 19 12 144 33]-0.05139 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7848556985. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 99.66/ 84.61 seconds. +--executable xintprc finished with status 0 in 85.58 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.564369220722 a.u. + The total correlation energy is -2.047016336300 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12621762E+00. + Largest element of DIIS residual : -0.12621762E+00. + The total correlation energy is -2.513204226308 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13331966E+00. + Largest element of DIIS residual : -0.35437037E-01. + The total correlation energy is -2.305889965213 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.50770673E-01. + Largest element of DIIS residual : -0.20153585E-01. + The total correlation energy is -2.308728991784 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15067774E-01. + Largest element of DIIS residual : -0.91014162E-02. + The total correlation energy is -2.333296906518 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43216983E-02. + Largest element of DIIS residual : -0.42495249E-02. + The total correlation energy is -2.334405910492 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35075245E-02. + Largest element of DIIS residual : -0.23707267E-02. + The total correlation energy is -2.333476573859 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16243454E-02. + Largest element of DIIS residual : -0.76897193E-03. + The total correlation energy is -2.334551599898 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56567531E-03. + Largest element of DIIS residual : -0.37128581E-03. + The total correlation energy is -2.334325428254 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14958905E-03. + Largest element of DIIS residual : 0.13376641E-03. + The total correlation energy is -2.334210413043 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19063750E-03. + Largest element of DIIS residual : -0.75307176E-04. + The total correlation energy is -2.334271199609 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.72961085E-04. + Largest element of DIIS residual : 0.51789332E-04. + The total correlation energy is -2.334247915726 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35395984E-04. + Largest element of DIIS residual : 0.24902882E-04. + The total correlation energy is -2.334262991410 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15601106E-04. + Largest element of DIIS residual : -0.15004140E-04. + The total correlation energy is -2.334266330929 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13707332E-04. + Largest element of DIIS residual : 0.55279192E-05. + The total correlation energy is -2.334263058070 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.62128833E-05. + Largest element of DIIS residual : -0.22270633E-05. + The total correlation energy is -2.334264454998 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.30969963E-05. + Largest element of DIIS residual : -0.16248388E-05. + The total correlation energy is -2.334265410522 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15596326E-05. + Largest element of DIIS residual : -0.56987648E-06. + The total correlation energy is -2.334264783510 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64422372E-06. + Largest element of DIIS residual : -0.49692544E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.334265079368 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 299 ]-0.12046 [ 26 220 ]-0.12046 [ 11 34 ]-0.11045 +[ 11 35 ]-0.08202 [ 27 299 ]-0.06444 [ 22 220 ]-0.06444 +[ 11 38 ] 0.05790 [ 11 37 ] 0.04857 [ 17 143 ] 0.04613 +[ 11 51 ]-0.04129 [ 8 32 ] 0.03856 [ 15 142 ] 0.03856 +[ 9 33 ]-0.03560 [ 16 144 ]-0.03560 [ 24 223 ] 0.03333 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.2979692850. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 299 299]-0.05809 [ 26 26 220 220]-0.05809 [ 12 12 33 33]-0.05255 +[ 19 19 144 144]-0.05255 [ 29 26 299 220]-0.03971 [ 26 29 220 299]-0.03971 +[ 29 12 299 33]-0.03390 [ 12 29 33 299]-0.03390 [ 26 19 220 144]-0.03390 +[ 19 26 144 220]-0.03390 [ 26 11 220 34] 0.03205 [ 11 26 34 220] 0.03205 +[ 29 11 299 34] 0.03205 [ 11 29 34 299] 0.03205 [ 26 12 220 33]-0.02858 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7467265387. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.564369220722 -1828.706571571359 DIIS + 1 -2.047016336300 -1828.189218686938 DIIS + 2 -2.513204226308 -1828.655406576946 DIIS + 3 -2.305889965213 -1828.448092315851 DIIS + 4 -2.308728991784 -1828.450931342421 DIIS + 5 -2.333296906518 -1828.475499257155 DIIS + 6 -2.334405910492 -1828.476608261129 DIIS + 7 -2.333476573859 -1828.475678924497 DIIS + 8 -2.334551599898 -1828.476753950536 DIIS + 9 -2.334325428254 -1828.476527778892 DIIS + 10 -2.334210413043 -1828.476412763681 DIIS + 11 -2.334271199609 -1828.476473550246 DIIS + 12 -2.334247915726 -1828.476450266363 DIIS + 13 -2.334262991410 -1828.476465342047 DIIS + 14 -2.334266330929 -1828.476468681566 DIIS + 15 -2.334263058070 -1828.476465408707 DIIS + 16 -2.334264454998 -1828.476466805635 DIIS + 17 -2.334265410522 -1828.476467761160 DIIS + 18 -2.334265079368 -1828.476467430006 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476467430006 + E(CCSD + T(CCSD)) = -1828.670676931090 + E(CCSD(T)) = -1828.635315455887 + @CHECKOUT-I, Total execution time (CPU/WALL): 462079.31/ 16841.70 seconds. +--executable xvcc finished with status 0 in 16841.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.71768162E-01. + Largest element of DIIS residual : 0.71768162E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.70155757E-01. + Largest element of DIIS residual : 0.80296154E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10374566E-01. + Largest element of DIIS residual : 0.28195561E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20079985E-02. + Largest element of DIIS residual : -0.15768416E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13433386E-02. + Largest element of DIIS residual : 0.64044338E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.58941450E-03. + Largest element of DIIS residual : -0.49595457E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30298357E-03. + Largest element of DIIS residual : 0.24030900E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18404223E-03. + Largest element of DIIS residual : -0.11818127E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96842677E-04. + Largest element of DIIS residual : 0.75816257E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.46354945E-04. + Largest element of DIIS residual : -0.22577040E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23719704E-04. + Largest element of DIIS residual : -0.98990449E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91770118E-05. + Largest element of DIIS residual : 0.37408280E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27598773E-05. + Largest element of DIIS residual : -0.29273846E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17415436E-05. + Largest element of DIIS residual : 0.12676941E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13933644E-05. + Largest element of DIIS residual : -0.13568316E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.71989172E-06. + Largest element of DIIS residual : -0.54939774E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9998.95/ 559.95 seconds. +--executable xlambda finished with status 0 in 560.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.27 seconds. +--executable xprepfc2f finished with status 0 in 0.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.142202350637262 0.0000000000D+00 + + + calling reload -8931347926345 -8931347926713 -8931347772201 -8931347636777 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999801 + E(SCF)= -1826.142202350637262 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3562065856 -7111.8639413701 A1' A1 (1) + 2 2 -31.9405918483 -869.1476908062 A1' A1 (1) + 3 225 -27.4252849370 -746.2799432740 A2'' B2 (3) + 4 135 -27.4147827412 -745.9941639975 E' B1 (2) + 5 3 -27.4147827412 -745.9941639975 E' A1 (1) + 6 226 -20.6807023825 -562.7505215125 E B2 (3) + 7 4 -20.6807021246 -562.7505144949 E A1 (1) + 8 5 -20.6580375082 -562.1337789281 A1 (1) + 9 136 -20.6580374845 -562.1337782830 B1 (2) + 10 6 -20.6580374845 -562.1337782830 A1 (1) + 11 227 -11.4023198100 -310.2728959995 E B2 (3) + 12 7 -11.4023192856 -310.2728817297 E A1 (1) + 13 8 -11.3878843269 -309.8800865349 A1 (1) + 14 9 -11.3878819946 -309.8800230683 A1 (1) + 15 137 -11.3878819946 -309.8800230683 B1 (2) + 16 10 -4.1344389739 -112.5038040616 A1' A1 (1) + 17 228 -2.7230035047 -74.0966923648 A2'' B2 (3) + 18 11 -2.7112432762 -73.7766802782 E' A1 (1) + 19 138 -2.7112432762 -73.7766802782 E' B1 (2) + 20 12 -1.5280832493 -41.5812591645 A1' A1 (1) + 21 229 -1.5279237087 -41.5769178432 A2'' B2 (3) + 22 13 -1.5064308586 -40.9920676596 A1' A1 (1) + 23 139 -1.5062155923 -40.9862099639 E' B1 (2) + 24 14 -1.5062155923 -40.9862099639 E' A1 (1) + 25 15 -0.8661859233 -23.5701172555 A1' A1 (1) + 26 230 -0.8262404738 -22.4831463144 A2'' B2 (3) + 27 140 -0.8077108179 -21.9789287427 E' B1 (2) + 28 16 -0.8077108179 -21.9789287427 E' A1 (1) + 29 17 -0.8068361074 -21.9551266603 A1' A1 (1) + 30 18 -0.7321978464 -19.9241163223 A1' A1 (1) + 31 231 -0.6742797597 -18.3480850594 E'' B2 (3) + 32 315 -0.6742797597 -18.3480850594 E'' A2 (4) + 33 232 -0.6702635469 -18.2387983541 A2'' B2 (3) + 34 19 -0.6698424119 -18.2273386875 E' A1 (1) + 35 141 -0.6698424119 -18.2273386875 E' B1 (2) + 36 142 -0.6492131204 -17.6659871263 E' B1 (2) + 37 20 -0.6492131204 -17.6659871263 E' A1 (1) + 38 143 -0.6378731140 -17.3574098653 A2' B1 (2) + 39 233 -0.6310466098 -17.1716512436 E'' B2 (3) + 40 316 -0.6310466098 -17.1716512436 E'' A2 (4) + 41 21 -0.6255467068 -17.0219912728 E' A1 (1) + 42 144 -0.6255467068 -17.0219912728 E' B1 (2) + 43 22 -0.6082478190 -16.5512646056 A1' A1 (1) + 44 234 -0.6033840404 -16.4189144606 A2'' B2 (3) + 45 235 -0.4816773068 -13.1071058702 E'' B2 (3) + 46 317 -0.4816773068 -13.1071058702 E'' A2 (4) + 47 145 -0.3497051085 -9.5159597856 E' B1 (2) + 48 23 -0.3497051085 -9.5159597856 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698507637 1.9007359127 A1' A1 (1) + 50 318 0.0947784637 2.5790531132 E'' A2 (4) + 51 236 0.0947784637 2.5790531132 E'' B2 (3) + 52 237 0.0993145012 2.7024849689 A2'' B2 (3) + 53 146 0.1025799062 2.7913411565 E' B1 (2) + 54 25 0.1025799062 2.7913411565 E' A1 (1) + 55 26 0.1328889508 3.6160921888 E' A1 (1) + 56 147 0.1328889508 3.6160921888 E' B1 (2) + 57 148 0.1388461684 3.7781963208 A2' B1 (2) + 58 238 0.1462835960 3.9805790160 A2'' B2 (3) + 59 149 0.1487436183 4.0475196255 E' B1 (2) + 60 27 0.1487436183 4.0475196270 E' A1 (1) + 61 319 0.2125357125 5.7833907584 E'' A2 (4) + 62 239 0.2125357125 5.7833907584 E'' B2 (3) + 63 28 0.2533620473 6.8943318083 A1' A1 (1) + 64 29 0.3279804808 8.9248026095 A1' A1 (1) + 65 150 0.3299868334 8.9793982396 E' B1 (2) + 66 30 0.3299868339 8.9793982532 E' A1 (1) + 67 31 0.3476392273 9.4597443002 A1' A1 (1) + 68 240 0.3916068023 10.6561628389 A2'' B2 (3) + 69 320 0.4085753514 11.1179005340 E'' A2 (4) + 70 241 0.4085753514 11.1179005341 E'' B2 (3) + 71 32 0.4159266122 11.3179385111 A1' A1 (1) + 72 321 0.4440248564 12.0825306072 E'' A2 (4) + 73 242 0.4440248564 12.0825306072 E'' B2 (3) + 74 151 0.4611671739 12.5489967811 E' B1 (2) + 75 33 0.4611671750 12.5489968117 E' A1 (1) + 76 152 0.4862621606 13.2318660849 E' B1 (2) + 77 34 0.4862621607 13.2318660865 E' A1 (1) + 78 243 0.5117075947 13.9242715469 A2'' B2 (3) + 79 153 0.5260536266 14.3146469214 A2' B1 (2) + 80 154 0.5564219538 15.1410111180 E' B1 (2) + 81 35 0.5564219538 15.1410111181 E' A1 (1) + 82 36 0.5889092966 16.0250366582 A1' A1 (1) + 83 322 0.6043082229 16.4440627444 E'' A2 (4) + 84 244 0.6043082229 16.4440627444 E'' B2 (3) + 85 37 0.6446485094 17.5417777484 A1' A1 (1) + 86 245 0.6484708627 17.6457892681 A2'' B2 (3) + 87 155 0.6679833346 18.1767506231 E' B1 (2) + 88 38 0.6679833365 18.1767506755 E' A1 (1) + 89 156 0.6936821951 18.8760521697 E' B1 (2) + 90 39 0.6936821952 18.8760521704 E' A1 (1) + 91 40 0.7114828494 19.3604325977 A1' A1 (1) + 92 246 0.7240428309 19.7022070685 A2'' B2 (3) + 93 247 0.7545325209 20.5318737153 A2'' B2 (3) + 94 41 0.7620313395 20.7359269428 A1 (1) + 95 157 0.7620313395 20.7359269430 B1 (2) + 96 42 0.7620408045 20.7361844972 A1 (1) + 97 323 0.8179751819 22.2582362857 A1'' A2 (4) + 98 158 0.8404737509 22.8704534744 E' B1 (2) + 99 43 0.8404737509 22.8704534747 E' A1 (1) + 100 324 0.8464497953 23.0330699079 E'' A2 (4) + 101 248 0.8464497953 23.0330699079 E'' B2 (3) + 102 325 0.8696810532 23.6652245745 E'' A2 (4) + 103 249 0.8696810532 23.6652245745 E'' B2 (3) + 104 159 0.8890905919 24.1933849731 E' B1 (2) + 105 44 0.8890905920 24.1933849764 E' A1 (1) + 106 45 0.8928196250 24.2948571228 A1' A1 (1) + 107 160 0.9016849727 24.5360954973 A2' B1 (2) + 108 250 0.9171382790 24.9566013395 A2'' B2 (3) + 109 161 0.9443794002 25.6978699328 E' B1 (2) + 110 46 0.9443794002 25.6978699347 E' A1 (1) + 111 326 0.9781879393 26.6178470544 E'' A2 (4) + 112 251 0.9781879393 26.6178470545 E'' B2 (3) + 113 327 0.9940574814 27.0496792487 E'' A2 (4) + 114 252 0.9940574814 27.0496792487 E'' B2 (3) + 115 253 1.0677997648 29.0563087941 A2'' B2 (3) + 116 47 1.0783704450 29.3439516268 A1' A1 (1) + 117 162 1.0885624541 29.6212902940 E' B1 (2) + 118 48 1.0885624567 29.6212903648 E' A1 (1) + 119 163 1.1168224028 30.3902825911 E' B1 (2) + 120 49 1.1168224046 30.3902826417 E' A1 (1) + 121 328 1.1439984351 31.1297800252 E'' A2 (4) + 122 254 1.1439984351 31.1297800255 E'' B2 (3) + 123 164 1.1702270597 31.8434971857 A2' B1 (2) + 124 50 1.2005915120 32.6697559409 A1' A1 (1) + 125 165 1.2496769121 34.0054375803 E' B1 (2) + 126 51 1.2496769161 34.0054376894 E' A1 (1) + 127 52 1.2902943534 35.1106943481 A1' A1 (1) + 128 255 1.2942858922 35.2193096420 A2'' B2 (3) + 129 166 1.3326645062 36.2636448229 E' B1 (2) + 130 53 1.3326645083 36.2636448800 E' A1 (1) + 131 54 1.3600465042 37.0087468685 A1' A1 (1) + 132 329 1.4460591584 39.3492701771 E'' A2 (4) + 133 256 1.4460591584 39.3492701771 E'' B2 (3) + 134 167 1.4880579392 40.4921151062 E' B1 (2) + 135 55 1.4880579402 40.4921151330 E' A1 (1) + 136 257 1.4883011134 40.4987322102 A2'' B2 (3) + 137 56 1.5029311791 40.8968365374 A1' A1 (1) + 138 168 1.5644572937 42.5710472322 E' B1 (2) + 139 57 1.5644572937 42.5710472323 E' A1 (1) + 140 258 1.6134391894 43.9039123752 A2'' B2 (3) + 141 330 1.7172927935 46.7299126131 E'' A2 (4) + 142 259 1.7172927935 46.7299126132 E'' B2 (3) + 143 58 1.7539577042 47.7276155555 A1' A1 (1) + 144 169 1.7574767963 47.8233749204 E' B1 (2) + 145 59 1.7574767964 47.8233749232 E' A1 (1) + 146 331 1.7738798380 48.2697243768 A1'' A2 (4) + 147 332 1.8327941871 49.8728653181 E'' A2 (4) + 148 260 1.8327941871 49.8728653182 E'' B2 (3) + 149 333 1.8794814372 51.1432899805 E'' A2 (4) + 150 261 1.8794814372 51.1432899805 E'' B2 (3) + 151 170 1.8903200852 51.4382245883 E' B1 (2) + 152 60 1.8903200854 51.4382245915 E' A1 (1) + 153 61 1.9436347748 52.8889910459 A1' A1 (1) + 154 171 1.9550229055 53.1988778377 E' B1 (2) + 155 62 1.9550229057 53.1988778432 E' A1 (1) + 156 63 2.0421743432 55.5703890212 A1' A1 (1) + 157 172 2.1844172072 59.4410141317 A2' B1 (2) + 158 173 2.1890418152 59.5668561128 E' B1 (2) + 159 64 2.1890418155 59.5668561190 E' A1 (1) + 160 262 2.1934134182 59.6858134770 A2'' B2 (3) + 161 263 2.2205241859 60.4235349712 E'' B2 (3) + 162 334 2.2205241859 60.4235349713 E'' A2 (4) + 163 174 2.2940058707 62.4230732694 E' B1 (2) + 164 65 2.2940058707 62.4230732707 E' A1 (1) + 165 264 2.2948285381 62.4454591865 E'' B2 (3) + 166 335 2.2948285381 62.4454591868 E'' A2 (4) + 167 66 2.2970158216 62.5049781963 A1' A1 (1) + 168 265 2.3483269613 63.9012252912 A2'' B2 (3) + 169 175 2.3857794490 64.9203592939 A2' B1 (2) + 170 266 2.3860408220 64.9274716168 E'' B2 (3) + 171 336 2.3860408221 64.9274716169 E'' A2 (4) + 172 67 2.3978162204 65.2478964952 A1' A1 (1) + 173 176 2.4102263756 65.5855939868 E' B1 (2) + 174 68 2.4102263759 65.5855939945 E' A1 (1) + 175 267 2.4374622061 66.3267186123 A2'' B2 (3) + 176 268 2.5013635718 68.0655631743 E'' B2 (3) + 177 337 2.5013635718 68.0655631743 E'' A2 (4) + 178 177 2.5253154709 68.7173274842 E' B1 (2) + 179 69 2.5253154709 68.7173274849 E' A1 (1) + 180 70 2.5269067270 68.7606277651 A1' A1 (1) + 181 71 2.5437248577 69.2182723658 E' A1 (1) + 182 178 2.5437248577 69.2182723664 E' B1 (2) + 183 269 2.5497458099 69.3821108059 A2'' B2 (3) + 184 179 2.5901186828 70.4807125305 E' B1 (2) + 185 72 2.5901186831 70.4807125369 E' A1 (1) + 186 73 2.6288045090 71.5334073775 A1' A1 (1) + 187 338 2.7300786005 74.2892155107 E'' A2 (4) + 188 270 2.7300786005 74.2892155108 E'' B2 (3) + 189 180 2.7478606425 74.7730894740 A2' B1 (2) + 190 271 2.7708612042 75.3989665754 A2'' B2 (3) + 191 181 2.7915265397 75.9612989433 E' B1 (2) + 192 74 2.7915265405 75.9612989649 E' A1 (1) + 193 75 2.8081884960 76.4146938230 A1' A1 (1) + 194 339 2.8556034565 77.7049204940 A1'' A2 (4) + 195 182 2.8559663141 77.7147943510 A2' B1 (2) + 196 183 2.9035450614 79.0094778837 E' B1 (2) + 197 76 2.9035450617 79.0094778922 E' A1 (1) + 198 272 2.9194203672 79.4414669168 A2'' B2 (3) + 199 340 2.9224056953 79.5227018245 E'' A2 (4) + 200 273 2.9224056953 79.5227018245 E'' B2 (3) + 201 77 2.9266605785 79.6384830822 A1' A1 (1) + 202 184 2.9384252034 79.9586148010 A2' B1 (2) + 203 185 2.9832731268 81.1789888396 E' B1 (2) + 204 78 2.9832731269 81.1789888417 E' A1 (1) + 205 274 2.9833463563 81.1809815156 A2'' B2 (3) + 206 186 3.0794176337 83.7952138802 E' B1 (2) + 207 79 3.0794176340 83.7952138870 E' A1 (1) + 208 341 3.0999544952 84.3540502920 A1'' A2 (4) + 209 275 3.1201619527 84.9039231641 E'' B2 (3) + 210 342 3.1201619527 84.9039231641 E'' A2 (4) + 211 343 3.1703928519 86.2707754210 E'' A2 (4) + 212 276 3.1703928519 86.2707754210 E'' B2 (3) + 213 187 3.1750208937 86.3967108409 E' B1 (2) + 214 80 3.1750208937 86.3967108414 E' A1 (1) + 215 277 3.1869774751 86.7220659632 A2'' B2 (3) + 216 81 3.2221810774 87.6800046820 A1' A1 (1) + 217 344 3.2556897004 88.5918206690 A1'' A2 (4) + 218 345 3.3192521620 90.3214431820 E'' A2 (4) + 219 278 3.3192521620 90.3214431820 E'' B2 (3) + 220 82 3.3407003451 90.9050779151 A1' A1 (1) + 221 188 3.3473765265 91.0867460477 E' B1 (2) + 222 83 3.3473765266 91.0867460489 E' A1 (1) + 223 346 3.3637987580 91.5336176834 E'' A2 (4) + 224 279 3.3637987580 91.5336176834 E'' B2 (3) + 225 189 3.3754735987 91.8513062515 E' B1 (2) + 226 84 3.3754735988 91.8513062536 E' A1 (1) + 227 190 3.3834295744 92.0677993560 E' B1 (2) + 228 85 3.3834295758 92.0677993935 E' A1 (1) + 229 347 3.3941086516 92.3583918206 E'' A2 (4) + 230 280 3.3941086516 92.3583918206 E'' B2 (3) + 231 86 3.4613078385 94.1869746585 A1' A1 (1) + 232 191 3.4616707180 94.1968491109 A2' B1 (2) + 233 281 3.4839387838 94.8027939891 A2'' B2 (3) + 234 87 3.5292613425 96.0360835087 A1' A1 (1) + 235 282 3.5328104124 96.1326586106 E'' B2 (3) + 236 348 3.5328104124 96.1326586106 E'' A2 (4) + 237 192 3.6069392036 98.1498055694 E' B1 (2) + 238 88 3.6069392036 98.1498055699 E' A1 (1) + 239 193 3.7803246232 102.8678626977 E' B1 (2) + 240 89 3.7803246254 102.8678627595 E' A1 (1) + 241 283 3.7915025709 103.1720301193 A2'' B2 (3) + 242 90 3.8341738648 104.3331750566 A1' A1 (1) + 243 194 3.8688234953 105.2760394384 E' B1 (2) + 244 91 3.8688234960 105.2760394558 E' A1 (1) + 245 284 3.8728086363 105.3844806379 E'' B2 (3) + 246 349 3.8728086363 105.3844806380 E'' A2 (4) + 247 285 3.9159053233 106.5572011098 A2'' B2 (3) + 248 195 3.9930505396 108.6564291675 E' B1 (2) + 249 92 3.9930505396 108.6564291678 E' A1 (1) + 250 196 4.0507823793 110.2273923932 A2' B1 (2) + 251 93 4.0748820772 110.8831785127 E' A1 (1) + 252 197 4.0748820772 110.8831785127 E' B1 (2) + 253 286 4.0930678888 111.3780396042 E'' B2 (3) + 254 350 4.0930678888 111.3780396043 E'' A2 (4) + 255 287 4.1056945616 111.7216288377 A2'' B2 (3) + 256 94 4.1250188163 112.2474685421 A1' A1 (1) + 257 95 4.2860447698 116.6292075014 A1' A1 (1) + 258 288 4.6386762669 126.2247983679 E'' B2 (3) + 259 351 4.6386762669 126.2247983680 E'' A2 (4) + 260 198 4.6431300579 126.3459921828 E' B1 (2) + 261 96 4.6431300580 126.3459921831 E' A1 (1) + 262 289 4.6743525454 127.1955992601 A2'' B2 (3) + 263 199 4.6761346160 127.2440918663 E' B1 (2) + 264 97 4.6761346161 127.2440918686 E' A1 (1) + 265 290 4.6866557290 127.5303859048 E'' B2 (3) + 266 352 4.6866557290 127.5303859048 E'' A2 (4) + 267 200 4.7036782296 127.9935916947 A2' B1 (2) + 268 98 4.7764291079 129.9732437388 A1' A1 (1) + 269 291 4.9406127039 134.4409065163 A2'' B2 (3) + 270 99 4.9469387718 134.6130475763 A1' A1 (1) + 271 201 4.9829376624 135.5926271890 E' B1 (2) + 272 100 4.9829376634 135.5926272159 E' A1 (1) + 273 202 5.1124249866 139.1161564135 E' B1 (2) + 274 101 5.1124249868 139.1161564187 E' A1 (1) + 275 102 5.1184505805 139.2801211598 A1' A1 (1) + 276 103 5.3563142681 145.7527211605 A1' A1 (1) + 277 292 5.3956119456 146.8220653285 A2'' B2 (3) + 278 353 5.5054155107 149.8099722378 A1'' A2 (4) + 279 203 5.5055484146 149.8135887369 A2' B1 (2) + 280 104 5.5066873916 149.8445818773 A1' A1 (1) + 281 293 5.5072572061 149.8600873170 A2'' B2 (3) + 282 204 5.5245169605 150.3297491125 A2' B1 (2) + 283 294 5.5249967065 150.3428036640 E'' B2 (3) + 284 354 5.5249967065 150.3428036640 E'' A2 (4) + 285 205 5.5252492735 150.3496763628 E' B1 (2) + 286 105 5.5252492735 150.3496763628 E' A1 (1) + 287 295 5.5264121144 150.3813188724 A2'' B2 (3) + 288 296 5.6843335851 154.6785805583 E'' B2 (3) + 289 355 5.6843335851 154.6785805584 E'' A2 (4) + 290 206 5.8561155639 159.3530058446 E' B1 (2) + 291 106 5.8561155639 159.3530058452 E' A1 (1) + 292 356 5.9001219641 160.5504808732 A1'' A2 (4) + 293 297 5.9030571225 160.6303505917 E'' B2 (3) + 294 357 5.9030571225 160.6303505917 E'' A2 (4) + 295 107 5.9249211034 161.2252997594 A1' A1 (1) + 296 207 5.9251934431 161.2327105004 E' B1 (2) + 297 108 5.9251934431 161.2327105004 E' A1 (1) + 298 298 5.9731179197 162.5368018053 E'' B2 (3) + 299 358 5.9731179197 162.5368018053 E'' A2 (4) + 300 109 6.1781793614 168.1168073169 E' A1 (1) + 301 208 6.1781793614 168.1168073175 E' B1 (2) + 302 110 6.4176717363 174.6337261516 A1' A1 (1) + 303 359 6.7350247183 183.2693398173 E'' A2 (4) + 304 299 6.7350247183 183.2693398173 E'' B2 (3) + 305 209 6.7390352669 183.3784723925 E' B1 (2) + 306 111 6.7390352669 183.3784723925 E' A1 (1) + 307 360 6.7424504856 183.4714052197 E'' A2 (4) + 308 300 6.7424504856 183.4714052197 E'' B2 (3) + 309 361 6.7526587813 183.7491870680 A1'' A2 (4) + 310 301 6.7618813902 184.0001470143 E'' B2 (3) + 311 362 6.7618813902 184.0001470143 E'' A2 (4) + 312 210 6.7693376268 184.2030415270 E' B1 (2) + 313 112 6.7693376268 184.2030415270 E' A1 (1) + 314 113 6.7815677667 184.5358405530 A1' A1 (1) + 315 302 6.8075717319 185.2434444208 A2'' B2 (3) + 316 211 6.8344967025 185.9761101187 A2' B1 (2) + 317 212 6.8419062052 186.1777329368 E' B1 (2) + 318 114 6.8419062052 186.1777329374 E' A1 (1) + 319 213 6.8642970639 186.7870191782 E' B1 (2) + 320 115 6.8642970639 186.7870191782 E' A1 (1) + 321 116 6.9607292973 189.4110736532 A1' A1 (1) + 322 363 6.9706069299 189.6798576992 E'' A2 (4) + 323 303 6.9706069299 189.6798576992 E'' B2 (3) + 324 304 6.9767158193 189.8460890324 A2'' B2 (3) + 325 214 7.0202901315 191.0318063463 E' B1 (2) + 326 117 7.0202901315 191.0318063469 E' A1 (1) + 327 118 7.0898563222 192.9247986334 A1' A1 (1) + 328 364 7.2675831319 197.7609909941 E'' A2 (4) + 329 305 7.2675831319 197.7609909941 E'' B2 (3) + 330 215 7.2717748237 197.8750527254 E' B1 (2) + 331 119 7.2717748237 197.8750527258 E' A1 (1) + 332 306 7.2871326076 198.2929592712 A2'' B2 (3) + 333 365 7.2892845252 198.3515159273 E'' A2 (4) + 334 307 7.2892845252 198.3515159274 E'' B2 (3) + 335 216 7.2978338053 198.5841536668 E' B1 (2) + 336 120 7.2978338054 198.5841536672 E' A1 (1) + 337 217 7.2994386600 198.6278239834 A2' B1 (2) + 338 121 7.4612780450 203.0316975368 A1' A1 (1) + 339 308 7.5022348902 204.1461899533 A2'' B2 (3) + 340 218 7.5113865521 204.3952193348 E' B1 (2) + 341 122 7.5113865521 204.3952193356 E' A1 (1) + 342 123 7.5366534003 205.0827652295 A1' A1 (1) + 343 124 8.0464438694 218.9548691364 A1' A1 (1) + 344 219 8.2002789121 223.1409334632 E' B1 (2) + 345 125 8.2002789123 223.1409334703 E' A1 (1) + 346 126 8.2237303962 223.7790807897 A1' A1 (1) + 347 309 8.3528079781 227.2914603581 A2'' B2 (3) + 348 366 8.9664222601 243.9887538456 A1'' A2 (4) + 349 220 9.0702824081 246.8149321536 E' B1 (2) + 350 127 9.0702824081 246.8149321537 E' A1 (1) + 351 310 9.0986740948 247.5875092249 A2'' B2 (3) + 352 311 9.1433450018 248.8030664012 E'' B2 (3) + 353 367 9.1433450018 248.8030664012 E'' A2 (4) + 354 221 9.2296902457 251.1526399395 E' B1 (2) + 355 128 9.2296902458 251.1526399422 E' A1 (1) + 356 129 9.4611737836 257.4516272385 A1' A1 (1) + 357 368 9.6376882621 262.2548303889 E'' A2 (4) + 358 312 9.6376882621 262.2548303889 E'' B2 (3) + 359 222 9.8563616213 268.2052350051 A2' B1 (2) + 360 223 9.9812517573 271.6036683789 E' B1 (2) + 361 130 9.9812517573 271.6036683810 E' A1 (1) + 362 131 10.1915459979 277.3260655870 A1' A1 (1) + 363 313 10.2990273937 280.2507830572 A2'' B2 (3) + 364 132 14.6633675209 399.0105155453 A1' A1 (1) + 365 133 14.8382917573 403.7704460099 A1' A1 (1) + 366 224 14.8954773676 405.3265455749 E' B1 (2) + 367 134 14.8954773676 405.3265455752 E' A1 (1) + 368 314 15.0542390748 409.6466712593 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 26.31/ 6.45 seconds. +--executable xvscf finished with status 0 in 6.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50218141 AO integrals were read. + 58767344 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99181448 AO integrals were read. + 116400589 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191069516 AO integrals were read. + 227979966 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145970943 AO integrals were read. + 175755382 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3562066 1 185 1.9550229 2 + 2 -31.9405918 1 186 2.1844172 2 + 3 -27.4147827 1 187 2.1890418 2 + 4 -20.6807021 1 188 2.2940059 2 + 5 -20.6580375 1 189 2.3857794 2 + 6 -20.6580375 1 190 2.4102264 2 + 7 -11.4023193 1 191 2.5253155 2 + 8 -11.3878843 1 192 2.5437249 2 + 9 -11.3878820 1 193 2.5901187 2 + 10 -4.1344390 1 194 2.7478606 2 + 11 -2.7112433 1 195 2.7915265 2 + 12 -1.5280832 1 196 2.8559663 2 + 13 -1.5064309 1 197 2.9035451 2 + 14 -1.5062156 1 198 2.9384252 2 + 15 -0.8661859 1 199 2.9832731 2 + 16 -0.8077108 1 200 3.0794176 2 + 17 -0.8068361 1 201 3.1750209 2 + 18 -0.7321978 1 202 3.3473765 2 + 19 -0.6698424 1 203 3.3754736 2 + 20 -0.6492131 1 204 3.3834296 2 + 21 -0.6255467 1 205 3.4616707 2 + 22 -0.6082478 1 206 3.6069392 2 + 23 -0.3497051 1 207 3.7803246 2 + 24 -27.4147827 2 208 3.8688235 2 + 25 -20.6580375 2 209 3.9930505 2 + 26 -11.3878820 2 210 4.0507824 2 + 27 -2.7112433 2 211 4.0748821 2 + 28 -1.5062156 2 212 4.6431301 2 + 29 -0.8077108 2 213 4.6761346 2 + 30 -0.6698424 2 214 4.7036782 2 + 31 -0.6492131 2 215 4.9829377 2 + 32 -0.6378731 2 216 5.1124250 2 + 33 -0.6255467 2 217 5.5055484 2 + 34 -0.3497051 2 218 5.5245170 2 + 35 -27.4252849 3 219 5.5252493 2 + 36 -20.6807024 3 220 5.8561156 2 + 37 -11.4023198 3 221 5.9251934 2 + 38 -2.7230035 3 222 6.1781794 2 + 39 -1.5279237 3 223 6.7390353 2 + 40 -0.8262405 3 224 6.7693376 2 + 41 -0.6742798 3 225 6.8344967 2 + 42 -0.6702635 3 226 6.8419062 2 + 43 -0.6310466 3 227 6.8642971 2 + 44 -0.6033840 3 228 7.0202901 2 + 45 -0.4816773 3 229 7.2717748 2 + 46 -0.6742798 4 230 7.2978338 2 + 47 -0.6310466 4 231 7.2994387 2 + 48 -0.4816773 4 232 7.5113866 2 + 49 0.0698508 1 233 8.2002789 2 + 50 0.1025799 1 234 9.0702824 2 + 51 0.1328890 1 235 9.2296902 2 + 52 0.1487436 1 236 9.8563616 2 + 53 0.2533620 1 237 9.9812518 2 + 54 0.3279805 1 238 14.8954774 2 + 55 0.3299868 1 239 0.0947785 3 + 56 0.3476392 1 240 0.0993145 3 + 57 0.4159266 1 241 0.1462836 3 + 58 0.4611672 1 242 0.2125357 3 + 59 0.4862622 1 243 0.3916068 3 + 60 0.5564220 1 244 0.4085754 3 + 61 0.5889093 1 245 0.4440249 3 + 62 0.6446485 1 246 0.5117076 3 + 63 0.6679833 1 247 0.6043082 3 + 64 0.6936822 1 248 0.6484709 3 + 65 0.7114828 1 249 0.7240428 3 + 66 0.7620313 1 250 0.7545325 3 + 67 0.7620408 1 251 0.8464498 3 + 68 0.8404738 1 252 0.8696811 3 + 69 0.8890906 1 253 0.9171383 3 + 70 0.8928196 1 254 0.9781879 3 + 71 0.9443794 1 255 0.9940575 3 + 72 1.0783704 1 256 1.0677998 3 + 73 1.0885625 1 257 1.1439984 3 + 74 1.1168224 1 258 1.2942859 3 + 75 1.2005915 1 259 1.4460592 3 + 76 1.2496769 1 260 1.4883011 3 + 77 1.2902944 1 261 1.6134392 3 + 78 1.3326645 1 262 1.7172928 3 + 79 1.3600465 1 263 1.8327942 3 + 80 1.4880579 1 264 1.8794814 3 + 81 1.5029312 1 265 2.1934134 3 + 82 1.5644573 1 266 2.2205242 3 + 83 1.7539577 1 267 2.2948285 3 + 84 1.7574768 1 268 2.3483270 3 + 85 1.8903201 1 269 2.3860408 3 + 86 1.9436348 1 270 2.4374622 3 + 87 1.9550229 1 271 2.5013636 3 + 88 2.0421743 1 272 2.5497458 3 + 89 2.1890418 1 273 2.7300786 3 + 90 2.2940059 1 274 2.7708612 3 + 91 2.2970158 1 275 2.9194204 3 + 92 2.3978162 1 276 2.9224057 3 + 93 2.4102264 1 277 2.9833464 3 + 94 2.5253155 1 278 3.1201620 3 + 95 2.5269067 1 279 3.1703929 3 + 96 2.5437249 1 280 3.1869775 3 + 97 2.5901187 1 281 3.3192522 3 + 98 2.6288045 1 282 3.3637988 3 + 99 2.7915265 1 283 3.3941087 3 + 100 2.8081885 1 284 3.4839388 3 + 101 2.9035451 1 285 3.5328104 3 + 102 2.9266606 1 286 3.7915026 3 + 103 2.9832731 1 287 3.8728086 3 + 104 3.0794176 1 288 3.9159053 3 + 105 3.1750209 1 289 4.0930679 3 + 106 3.2221811 1 290 4.1056946 3 + 107 3.3407003 1 291 4.6386763 3 + 108 3.3473765 1 292 4.6743525 3 + 109 3.3754736 1 293 4.6866557 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6.8419062 1 323 0.8179752 4 + 140 6.8642971 1 324 0.8464498 4 + 141 6.9607293 1 325 0.8696811 4 + 142 7.0202901 1 326 0.9781879 4 + 143 7.0898563 1 327 0.9940575 4 + 144 7.2717748 1 328 1.1439984 4 + 145 7.2978338 1 329 1.4460592 4 + 146 7.4612780 1 330 1.7172928 4 + 147 7.5113866 1 331 1.7738798 4 + 148 7.5366534 1 332 1.8327942 4 + 149 8.0464439 1 333 1.8794814 4 + 150 8.2002789 1 334 2.2205242 4 + 151 8.2237304 1 335 2.2948285 4 + 152 9.0702824 1 336 2.3860408 4 + 153 9.2296902 1 337 2.5013636 4 + 154 9.4611738 1 338 2.7300786 4 + 155 9.9812518 1 339 2.8556035 4 + 156 10.1915460 1 340 2.9224057 4 + 157 14.6633675 1 341 3.0999545 4 + 158 14.8382918 1 342 3.1201620 4 + 159 14.8954774 1 343 3.1703929 4 + 160 0.1025799 2 344 3.2556897 4 + 161 0.1328890 2 345 3.3192522 4 + 162 0.1388462 2 346 3.3637988 4 + 163 0.1487436 2 347 3.3941087 4 + 164 0.3299868 2 348 3.5328104 4 + 165 0.4611672 2 349 3.8728086 4 + 166 0.4862622 2 350 4.0930679 4 + 167 0.5260536 2 351 4.6386763 4 + 168 0.5564220 2 352 4.6866557 4 + 169 0.6679833 2 353 5.5054155 4 + 170 0.6936822 2 354 5.5249967 4 + 171 0.7620313 2 355 5.6843336 4 + 172 0.8404738 2 356 5.9001220 4 + 173 0.8890906 2 357 5.9030571 4 + 174 0.9016850 2 358 5.9731179 4 + 175 0.9443794 2 359 6.7350247 4 + 176 1.0885625 2 360 6.7424505 4 + 177 1.1168224 2 361 6.7526588 4 + 178 1.1702271 2 362 6.7618814 4 + 179 1.2496769 2 363 6.9706069 4 + 180 1.3326645 2 364 7.2675831 4 + 181 1.4880579 2 365 7.2892845 4 + 182 1.5644573 2 366 8.9664223 4 + 183 1.7574768 2 367 9.1433450 4 + 184 1.8903201 2 368 9.6376883 4 +------------------------------------------------------------------------ + -261.35620658558958 -31.940591848268692 -27.414782741164142 -20.680702124645951 -20.658037508232166 -20.658037484526549 -11.402319285599969 -11.387884326926761 -11.387881994573807 -4.1344389738610481 -2.7112432761582435 -1.5280832493265992 -1.5064308586228901 -1.5062155922549316 -0.86618592333415978 -0.80771081791651667 -0.80683610743170908 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0.76203133953059898 0.76204080448150824 0.84047375094865995 0.88909059200665119 0.89281962499472556 0.94437940023095501 1.0783704450248164 1.0885624567251471 1.1168224046172339 1.2005915120387025 1.2496769160718091 1.2902943533599156 1.3326645083381548 1.3600465042338026 1.4880579402289305 1.5029311790665503 1.5644572937173702 1.7539577041665426 1.7574767963898157 1.8903200853602173 1.9436347747735252 1.9550229057156596 2.0421743431539237 2.1890418154550755 2.2940058707446820 2.2970158215588143 2.3978162203689766 2.4102263758676257 2.5253154709104209 2.5269067270258403 2.5437248576572795 2.5901186830840257 2.6288045089793091 2.7915265405029785 2.8081884959568226 2.9035450616657976 2.9266605784619570 2.9832731268514316 3.0794176339822208 3.1750208936969839 3.2221810774247155 3.3407003451018444 3.3473765265773512 3.3754735988026825 3.3834295757830519 3.4613078384868499 3.5292613424663624 3.6069392036073507 3.7803246254481224 3.8341738647735433 3.8688234959719763 3.9930505395711218 4.0748820772075431 4.1250188162849097 4.2860447698288722 4.6431300579540196 4.6761346160969044 4.7764291079283057 4.9469387718184281 4.9829376633560107 5.1124249867699261 5.1184505804959342 5.3563142681116842 5.5066873916191810 5.5252492735392300 5.8561155639450400 5.9249211034009042 5.9251934431372257 6.1781793613953724 6.4176717362938449 6.7390352668560389 6.7693376268036225 6.7815677667096885 6.8419062052313331 6.8642970639348526 6.9607292973275614 7.0202901314772923 7.0898563221679698 7.2717748236870294 7.2978338053610594 7.4612780450112419 7.5113865521309959 7.5366534003385661 8.0464438693839337 8.2002789123265831 8.2237303962184960 9.0702824081237701 9.2296902458178920 9.4611737835611329 9.9812517573431006 10.191545997877760 14.663367520863208 14.838291757333245 14.895477367579861 0.10257990619122072 0.13288895076348856 0.13884616835921770 0.14874361828742663 0.32998683336285961 0.46116717392345402 0.48626216059573996 0.52605362656268850 0.55642195383584470 0.66798333461810799 0.69368219514138663 0.76203133953677937 0.84047375093673382 0.88909059188319073 0.90168497266675385 0.94437940016045041 1.0885624541234988 1.1168224027570115 1.1702270596684741 1.2496769120656837 1.3326645062409039 1.4880579392461664 1.5644572937145895 1.7574767962894975 1.8903200852442046 1.9550229055142474 2.1844172072387180 2.1890418152275473 2.2940058706975854 2.3857794489766326 2.4102263755823206 2.5253154708833141 2.5437248576767959 2.5901186828473262 2.7478606425425292 2.7915265397104476 2.8559663141186009 2.9035450613552518 2.9384252033648197 2.9832731267762762 3.0794176337321653 3.1750208936802369 3.3473765265330955 3.3754735987242022 3.3834295744022720 3.4616707179584219 3.6069392035918915 3.7803246231741134 3.8688234953299183 3.9930505395596692 4.0507823793020821 4.0748820772075520 4.6431300579432930 4.6761346160119581 4.7036782295567141 4.9829376623682071 5.1124249865767659 5.5055484145981994 5.5245169605185040 5.5252492735388987 5.8561155639234705 5.9251934431371618 6.1781793614190867 6.7390352668540912 6.7693376268020931 6.8344967025357937 6.8419062052091766 6.8642970639343348 7.0202901314554822 7.2717748236713220 7.2978338053483256 7.2994386600492529 7.5113865521001753 8.2002789120656363 9.0702824081189082 9.2296902457175438 9.8563616212563669 9.9812517572681436 14.895477367565610 9.4778463679443467E-002 9.9314501184623857E-002 0.14628359600519505 0.21253571247826258 0.39160680228069400 0.40857535137619932 0.44402485642192380 0.51170759465742210 0.60430822287502184 0.64847086267866771 0.72404283085965071 0.75453252094867973 0.84644979526803044 0.86968105320466593 0.91713827895821864 0.97818793933416626 0.99405748142571759 1.0677997647884629 1.1439984350615406 1.2942858922053435 1.4460591583559208 1.4883011133572659 1.6134391893958002 1.7172927934710294 1.8327941870882622 1.8794814371870554 2.1934134181884000 2.2205241858902824 2.2948285380637823 2.3483269612533109 2.3860408220471574 2.4374622060671007 2.5013635717719653 2.5497458099070522 2.7300786005150401 2.7708612041896927 2.9194203671697454 2.9224056952776638 2.9833463562764302 3.1201619526665962 3.1703928518756239 3.1869774751400590 3.3192521620198301 3.3637987579631861 3.3941086516254924 3.4839387838377522 3.5328104123743840 3.7915025709163417 3.8728086363271452 3.9159053232762457 4.0930678887944723 4.1056945615513811 4.6386762669302088 4.6743525454169017 4.6866557289702460 4.9406127038834811 5.3956119455687910 5.5072572060766127 5.5249967064888201 5.5264121144371998 5.6843335851253034 5.9030571224735295 5.9731179196615747 6.7350247182698766 6.7424504856202532 6.7618813902077877 6.8075717319409721 6.9706069298626963 6.9767158193205416 7.2675831319226711 7.2871326075702632 7.2892845252172975 7.5022348901727165 8.3528079780788751 9.0986740947871816 9.1433450017555717 9.6376882620718334 10.299027393704431 15.054239074786640 9.4778463679381905E-002 0.21253571247818637 0.40857535137127193 0.44402485642138717 0.60430822287400121 0.81797518187436535 0.84644979526794495 0.86968105320413924 0.97818793933263859 0.99405748142571682 1.1439984350533146 1.4460591583552902 1.7172927934692421 1.7738798379801306 1.8327941870882367 1.8794814371867385 2.2205241858920566 2.2948285380730113 2.3860408220514300 2.5013635717723233 2.7300786005146986 2.8556034565293431 2.9224056952776225 3.0999544952221436 3.1201619526669506 3.1703928518754565 3.2556897003992717 3.3192521620193123 3.3637987579627242 3.3941086516249608 3.5328104123744639 3.8728086363283452 4.0930678887962415 4.6386762669321735 4.6866557289704289 5.5054155106930116 5.5249967064888343 5.6843335851267218 5.9001219641497968 5.9030571224736965 5.9731179196617132 6.7350247182697913 6.7424504856202203 6.7526587813241346 6.7618813902080355 6.9706069298625870 7.2675831319219144 7.2892845252163001 8.9664222600891907 9.1433450017557707 9.6376882620717517 + @CHECKOUT-I, Total execution time (CPU/WALL): 1951.10/ 338.91 seconds. +--executable xvtran finished with status 0 in 339.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330705418 + PPPH 198326766 + PPHH 29782459 + PHPH 15298981 + PHHH 4607824 + HHHH 181833 + + TOTAL 578903281 + @CHECKOUT-I, Total execution time (CPU/WALL): 76.61/ 72.54 seconds. +--executable xintprc finished with status 0 in 73.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.54/ 13.56 seconds. +--executable xfillfc finished with status 0 in 13.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00161 2.00137 2.00137 2.00033 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98057 1.98034 1.98034 1.98034 1.98025 + 1.96151 1.96098 1.96097 1.96097 1.96052 1.95407 1.93833 1.93833 + 1.93779 1.93758 1.93758 1.93675 1.93675 1.93554 1.93110 1.93110 + 1.93107 1.93107 1.92773 1.91646 1.89819 1.89819 1.87868 1.87868 + 0.11646 0.11646 0.10550 0.10550 0.07761 0.07573 0.07368 0.07343 + 0.07343 0.06253 0.06253 0.02728 0.02599 0.02599 0.02561 0.02370 + 0.02232 0.02232 0.01957 0.01782 0.01782 0.01545 0.01287 0.01287 + 0.01242 0.01238 0.01210 0.01156 0.01156 0.01034 0.00945 0.00945 + 0.00928 0.00913 0.00913 0.00891 0.00888 0.00888 0.00882 0.00882 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00799 0.00799 0.00757 + 0.00714 0.00714 0.00710 0.00699 0.00699 0.00690 0.00690 0.00667 + 0.00667 0.00622 0.00622 0.00558 0.00555 0.00555 0.00550 0.00539 + 0.00539 0.00456 0.00446 0.00446 0.00430 0.00400 0.00400 0.00342 + 0.00342 0.00325 0.00313 0.00313 0.00312 0.00299 0.00275 0.00275 + 0.00259 0.00259 0.00246 0.00241 0.00240 0.00240 0.00222 0.00222 + 0.00222 0.00222 0.00221 0.00181 0.00170 0.00170 0.00169 0.00165 + 0.00165 0.00149 0.00149 0.00145 0.00143 0.00143 0.00139 0.00138 + 0.00138 0.00138 0.00117 0.00116 0.00112 0.00109 0.00109 0.00104 + 0.00104 0.00093 0.00093 0.00089 0.00089 0.00089 0.00086 0.00086 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00051 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2592.72/ 414.43 seconds. +--executable xdens finished with status 0 in 414.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 160.76/ 132.13 seconds. +--executable xanti finished with status 0 in 132.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2287.43/ 75.21 seconds. +--executable xbcktrn finished with status 0 in 75.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000002 + C #2 y -2.6921341518 + C #2 z -0.0000000000 + C #3 x -2.3095507173 + C #3 z -1.3334197287 + C #4 z 1.3334197286 + O #5 y 3.3237459750 + O #5 z 0.0000000000 + O #6 x 2.8148120567 + O #6 z 1.6251324986 + O #7 z -1.6251324988 + + + FE#1 0.0000000000 0.0000000000 0.0000000002 + C #2 1 0.0000000000 -1.3460670759 -0.0000000000 + C #2 2 0.0000000000 1.3460670759 -0.0000000000 + C #3 1 -1.1547753587 0.0000000000 -0.6667098643 + C #3 2 1.1547753587 0.0000000000 -0.6667098643 + C #4 0.0000000000 0.0000000000 1.3334197286 + O #5 1 0.0000000000 1.6618729875 0.0000000000 + O #5 2 0.0000000000 -1.6618729875 0.0000000000 + O #6 1 1.4074060283 0.0000000000 0.8125662493 + O #6 2 -1.4074060283 0.0000000000 0.8125662493 + O #7 0.0000000000 0.0000000000 -1.6251324988 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000150 + C #2 y -17.3546829032 + C #2 z 0.0000000009 + C #3 x -17.8908398981 + C #3 z -10.3292812083 + C #4 z 10.3292812213 + O #5 y -119.1827173767 + O #5 z -0.0000000000 + O #6 x -100.9463121658 + O #6 z -58.2813805038 + O #7 z 58.2813805050 + + + FE#1 0.0000000000 0.0000000000 -0.0000000150 + C #2 1 0.0000000000 -8.6773414516 0.0000000005 + C #2 2 0.0000000000 8.6773414516 0.0000000005 + C #3 1 -8.9454199491 0.0000000000 -5.1646406041 + C #3 2 8.9454199491 0.0000000000 -5.1646406041 + C #4 0.0000000000 0.0000000000 10.3292812213 + O #5 1 0.0000000000 -59.5913586883 -0.0000000000 + O #5 2 0.0000000000 59.5913586883 -0.0000000000 + O #6 1 -50.4731560829 0.0000000000 -29.1406902519 + O #6 2 50.4731560829 0.0000000000 -29.1406902519 + O #7 0.0000000000 0.0000000000 58.2813805050 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000004 + C #2 y -0.9445813980 + C #2 z 0.0000000000 + C #3 x -0.7807868785 + C #3 z -0.4507875148 + C #4 z 0.4507875152 + O #5 y 1.4724296504 + O #5 z -0.0000000000 + O #6 x 1.2263162267 + O #6 z 0.7080140037 + O #7 z -0.7080140037 + + + FE#1 0.0000000000 0.0000000000 -0.0000000004 + C #2 1 0.0000000000 -0.4722906990 0.0000000000 + C #2 2 0.0000000000 0.4722906990 0.0000000000 + C #3 1 -0.3903934393 0.0000000000 -0.2253937574 + C #3 2 0.3903934393 0.0000000000 -0.2253937574 + C #4 0.0000000000 0.0000000000 0.4507875152 + O #5 1 0.0000000000 0.7362148252 -0.0000000000 + O #5 2 0.0000000000 -0.7362148252 -0.0000000000 + O #6 1 0.6131581134 0.0000000000 0.3540070018 + O #6 2 -0.6131581134 0.0000000000 0.3540070018 + O #7 0.0000000000 0.0000000000 -0.7080140037 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.49 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000151 + C #2 y 2.1363760252 + C #2 z -0.0000000009 + C #3 x 4.7220499113 + C #3 z 2.7262767651 + C #4 z -2.7262767784 + O #5 y 68.3414949364 + O #5 z 0.0000000000 + O #6 x 57.4602894535 + O #6 z 33.1747135849 + O #7 z -33.1747135858 + + + FE#1 0.0000000000 0.0000000000 0.0000000151 + C #2 1 0.0000000000 1.0681880126 -0.0000000005 + C #2 2 0.0000000000 -1.0681880126 -0.0000000005 + C #3 1 2.3610249556 0.0000000000 1.3631383825 + C #3 2 -2.3610249556 0.0000000000 1.3631383825 + C #4 0.0000000000 0.0000000000 -2.7262767784 + O #5 1 0.0000000000 34.1707474682 0.0000000000 + O #5 2 0.0000000000 -34.1707474682 0.0000000000 + O #6 1 28.7301447267 0.0000000000 16.5873567924 + O #6 2 -28.7301447267 0.0000000000 16.5873567924 + O #7 0.0000000000 0.0000000000 -33.1747135858 + + + Evaluation of 2e integral derivatives required 8670.44 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000686982 + C #2 z 0.0000000000 + C #3 x -0.0001091987 + C #3 z -0.0000630459 + C #4 z 0.0000630459 + O #5 y 0.0001722482 + O #5 z -0.0000000000 + O #6 x 0.0000080755 + O #6 z 0.0000046624 + O #7 z -0.0000046624 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0000343491 0.0000000000 + C #2 2 0.0000000000 -0.0000343491 0.0000000000 + C #3 1 -0.0000545994 0.0000000000 -0.0000315230 + C #3 2 0.0000545994 0.0000000000 -0.0000315230 + C #4 0.0000000000 0.0000000000 0.0000630459 + O #5 1 0.0000000000 0.0000861241 -0.0000000000 + O #5 2 0.0000000000 -0.0000861241 -0.0000000000 + O #6 1 0.0000040377 0.0000000000 0.0000023312 + O #6 2 -0.0000040377 0.0000000000 0.0000023312 + O #7 0.0000000000 0.0000000000 -0.0000046624 + + + Molecular gradient norm 0.233E-03 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8674.90/ 596.66 seconds. +--executable xvdint finished with status 0 in 597.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 9. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000002138 + 0.000000000000000 0.000034349094685 0.000000000000312 + 0.000000000000000 -0.000034349094685 0.000000000000312 + -0.000054599364095 0.000000000000000 -0.000031522957757 + 0.000054599364095 0.000000000000000 -0.000031522957757 + 0.000000000000000 0.000000000000000 0.000063045913118 + 0.000000000000000 0.000086124122782 -0.000000000000057 + 0.000000000000000 -0.000086124122782 -0.000000000000057 + 0.000004037745151 0.000000000000000 0.000002331193504 + -0.000004037745151 0.000000000000000 0.000002331193504 + 0.000000000000000 0.000000000000000 -0.000004662387261 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.422915308971159 -0.000034349094685 + [rFeCE] 3.430364343913827 0.000063045914516 + [a90 ] 1.570796326794897 0.000000000000108 + [rFeCE] 3.430364343913827 0.000063045914516 + [a120 ] 2.094395102393195 0.000000000000321 + [dn90 ] -1.570796326794897 0.000000000000526 + [rFeCE] 3.430364343913827 0.000063045914516 + [a120 ] 2.094395102393195 0.000000000000321 + [d90 ] 1.570796326794897 0.000000000000137 + [rFeCA] 3.422915308971159 -0.000034349094685 + [a90 ] 1.570796326794897 0.000000000000108 + [dn90 ] -1.570796326794897 0.000000000000526 + [rFeOA] 5.588217740383261 -0.000086124122782 + [a90 ] 1.570796326794897 0.000000000000108 + [d90 ] 1.570796326794897 0.000000000000137 + [rFeOA] 5.588217740383261 -0.000086124122782 + [a90 ] 1.570796326794897 0.000000000000108 + [dn90 ] -1.570796326794897 0.000000000000526 + [rFeOE] 5.600788621286097 -0.000004662386838 + [a90 ] 1.570796326794897 0.000000000000108 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.600788621286096 -0.000004662386838 + [a90 ] 1.570796326794897 0.000000000000108 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.600788621286096 -0.000004662386838 + [a90 ] 1.570796326794897 0.000000000000108 + [d0 ] -0.000000000000000 -0.000000000000000 + 8 -1 0 **** + Hessian from cycle 8 read. + BFGS update using last two gradients and previous step. + Optimization cycle 9. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.256317 0.076764 -1.113572 -0.072506 + rFeCE 0.076764 1.508683 -0.321731 -1.303089 + rFeOA -1.113572 -0.321731 1.437039 0.269129 + rFeOE -0.072506 -1.303089 0.269129 1.305012 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.090590 0.717159 0.597516 0.347060 + rFeCE 0.681532 -0.027719 -0.418407 0.599734 + rFeOA 0.094356 0.679337 -0.559075 -0.465868 + rFeOE 0.720003 -0.153021 0.394138 -0.550304 + The eigenvalues of the Hessian matrix: + 0.09770 0.21398 2.19667 2.99871 + Gradients along Hessian eigenvectors: + 0.00005 -0.00012 -0.00001 0.00011 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00049. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000343491 0.0001276556 1.8113287674 1.8114564231 + rFeCE 0.0000630459 -0.0001243569 1.8152706270 1.8151462700 + rFeOA -0.0000861241 0.0001282084 2.9571574632 2.9572856716 + rFeOE -0.0000046624 -0.0001380803 2.9638096869 2.9636716066 +-------------------------------------------------------------------------- + Minimum force: 0.000004662 / RMS force: 0.000056111 + Updating structure... + Rotational constants (in cm-1): + 0.0268194465 0.0268194465 0.0312133410 + Rotational constants (in MHz): + 804.0268923730 804.0268923730 935.7525535290 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.42315654 -0.00000000 + C 6 -2.97057915 0.00000000 -1.71506467 + C 6 0.00000000 -0.00000000 3.43012934 + C 6 2.97057915 -0.00000000 -1.71506467 + C 6 -0.00000000 3.42315654 0.00000000 + O 8 0.00000000 -5.58846002 -0.00000000 + O 8 -0.00000000 5.58846002 0.00000000 + O 8 -4.85019925 0.00000000 -2.80026384 + O 8 0.00000000 -0.00000000 5.60052769 + O 8 4.85019925 -0.00000000 -2.80026384 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.81146 0.00000 + C [ 3] 1.81515 2.56440 0.00000 + C [ 4] 1.81515 2.56440 3.14393 0.00000 + C [ 5] 1.81515 2.56440 3.14393 3.14393 0.00000 + C [ 6] 1.81146 3.62291 2.56440 2.56440 2.56440 + O [ 7] 2.95729 1.14583 3.46991 3.46991 3.46991 + O [ 8] 2.95729 4.76874 3.46991 3.46991 3.46991 + O [ 9] 2.96367 3.47343 1.14853 4.17823 4.17823 + O [10] 2.96367 3.47343 4.17823 1.14853 4.17823 + O [11] 2.96367 3.47343 4.17823 4.17823 1.14853 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76874 0.00000 + O [ 8] 1.14583 5.91457 0.00000 + O [ 9] 3.47343 4.18675 4.18675 0.00000 + O [10] 3.47343 4.18675 4.18675 5.13323 0.00000 + O [11] 3.47343 4.18675 4.18675 5.13323 5.13323 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0268194465 0.0312133410 0.0268194465 + Rotational constants (in MHz): + 804.0268923730 935.7525535290 804.0268923730 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.12/ 0.09 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.31049199999999999 + 0.71560000000000001 1.0000000000000000 0.49102600000000002 + 0.21400000000000000 0.0000000000000000 0.33633700000000000 + 2 2 + 2.3140000000000001 1.0000000000000000 0.0000000000000000 + 0.64500000000000002 0.0000000000000000 1.0000000000000000 + +Running with 32 threads/proc + + 1 1 + 1.4279999999999999 1.0000000000000000 +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 : 801.1119528186 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.30/ 0.17 SECONDS. + @TWOEL-I, 50218413 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 191071026 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 99181959 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 145972189 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 486443587. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4516.03/ 205.49 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4517.26/ 205.75 seconds. +--executable xvmol finished with status 0 in 205.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.09/ 0.23 seconds. +--executable xvmol2ja finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.142348472213598 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.142284278833358 0.9464154835D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.142252184642075 0.5926402906D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 3 -1826.142236135226085 0.5263890493D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 4 -1826.142228114831596 0.2383952791D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 5 -1826.142224104361048 0.1723745482D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 6 -1826.142222099140781 0.8883261068D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 7 -1826.142221096556568 0.3337872876D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.142220094222012 0.1407828016D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.142220094215645 0.3734888347D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.142220094247932 0.1265610787D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.142220094232925 0.2173141334D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.142220094243839 0.3134960243D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.142220094197000 0.1084878938D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.142220094235654 0.5569822115D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.142220094215645 0.1899020141D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.142220094210188 0.2289640122D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.142220094227469 0.1350335932D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.142220094224740 0.6070954806D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.142220094212462 0.1829674678D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.142220094221102 0.1300528041D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.142220094229287 0.1077989431D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.142220094208369 0.1766104507D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.142220094224285 0.1933813065D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000483 + E(SCF)= -1826.142220094178356 0.3686869476D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3562175760 -7111.8642404344 A1' A1 (1) + 2 2 -31.9406067684 -869.1480968042 A1' A1 (1) + 3 225 -27.4252950833 -746.2802193689 A2'' B2 (3) + 4 135 -27.4147992802 -745.9946140479 E' B1 (2) + 5 3 -27.4147992802 -745.9946140479 E' A1 (1) + 6 226 -20.6807218611 -562.7510515514 E B2 (3) + 7 4 -20.6807216033 -562.7510445354 E A1 (1) + 8 5 -20.6580220142 -562.1333573147 A1 (1) + 9 136 -20.6580219905 -562.1333566684 B1 (2) + 10 6 -20.6580219905 -562.1333566684 A1 (1) + 11 227 -11.4023394806 -310.2734312649 E B2 (3) + 12 7 -11.4023389572 -310.2734170214 E A1 (1) + 13 8 -11.3878647215 -309.8795530449 A1 (1) + 14 9 -11.3878623872 -309.8794895233 A1 (1) + 15 137 -11.3878623872 -309.8794895233 B1 (2) + 16 10 -4.1344550943 -112.5042427205 A1' A1 (1) + 17 228 -2.7230087924 -74.0968362527 A2'' B2 (3) + 18 138 -2.7112640804 -73.7772463911 E' B1 (2) + 19 11 -2.7112640804 -73.7772463911 E' A1 (1) + 20 12 -1.5280982367 -41.5816669917 A1' A1 (1) + 21 229 -1.5279387795 -41.5773279396 A2'' B2 (3) + 22 13 -1.5064286928 -40.9920087253 A1' A1 (1) + 23 139 -1.5062132656 -40.9861466535 E' B1 (2) + 24 14 -1.5062132656 -40.9861466535 E' A1 (1) + 25 15 -0.8661885238 -23.5701880172 A1' A1 (1) + 26 230 -0.8262547559 -22.4835349496 A2'' B2 (3) + 27 16 -0.8077024278 -21.9787004357 E' A1 (1) + 28 140 -0.8077024278 -21.9787004357 E' B1 (2) + 29 17 -0.8068400658 -21.9552343734 A1' A1 (1) + 30 18 -0.7321980601 -19.9241221385 A1' A1 (1) + 31 231 -0.6742862844 -18.3482626074 E'' B2 (3) + 32 315 -0.6742862844 -18.3482626074 E'' A2 (4) + 33 232 -0.6702757396 -18.2391301346 A2'' B2 (3) + 34 19 -0.6698482946 -18.2274987632 E' A1 (1) + 35 141 -0.6698482946 -18.2274987632 E' B1 (2) + 36 142 -0.6492172337 -17.6660990549 E' B1 (2) + 37 20 -0.6492172337 -17.6660990549 E' A1 (1) + 38 143 -0.6378702484 -17.3573318877 A2' B1 (2) + 39 316 -0.6310486052 -17.1717055396 E'' A2 (4) + 40 233 -0.6310486052 -17.1717055396 E'' B2 (3) + 41 21 -0.6255562754 -17.0222516470 E' A1 (1) + 42 144 -0.6255562754 -17.0222516470 E' B1 (2) + 43 22 -0.6082501487 -16.5513279986 A1' A1 (1) + 44 234 -0.6033831203 -16.4188894234 A2'' B2 (3) + 45 235 -0.4816985874 -13.1076849459 E'' B2 (3) + 46 317 -0.4816985874 -13.1076849459 E'' A2 (4) + 47 145 -0.3497074280 -9.5160229006 E' B1 (2) + 48 23 -0.3497074280 -9.5160229006 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698504893 1.9007284439 A1' A1 (1) + 50 236 0.0947692658 2.5788028274 E'' B2 (3) + 51 318 0.0947692658 2.5788028275 E'' A2 (4) + 52 237 0.0993186517 2.7025979093 A2'' B2 (3) + 53 146 0.1025832375 2.7914318061 E' B1 (2) + 54 25 0.1025832375 2.7914318061 E' A1 (1) + 55 26 0.1328847219 3.6159771152 E' A1 (1) + 56 147 0.1328847219 3.6159771152 E' B1 (2) + 57 148 0.1388626012 3.7786434801 A2' B1 (2) + 58 238 0.1462869040 3.9806690308 A2'' B2 (3) + 59 149 0.1487663545 4.0481383102 E' B1 (2) + 60 27 0.1487663546 4.0481383107 E' A1 (1) + 61 319 0.2125393049 5.7834885136 E'' A2 (4) + 62 239 0.2125393049 5.7834885136 E'' B2 (3) + 63 28 0.2533510678 6.8940330403 A1' A1 (1) + 64 29 0.3279867767 8.9249739310 A1' A1 (1) + 65 150 0.3299978827 8.9796989082 E' B1 (2) + 66 30 0.3299978829 8.9796989131 E' A1 (1) + 67 31 0.3476393816 9.4597484966 A1' A1 (1) + 68 240 0.3915922463 10.6557667503 A2'' B2 (3) + 69 320 0.4085695124 11.1177416474 E'' A2 (4) + 70 241 0.4085695124 11.1177416475 E'' B2 (3) + 71 32 0.4159226948 11.3178319128 A1' A1 (1) + 72 242 0.4440161336 12.0822932461 E'' B2 (3) + 73 321 0.4440161336 12.0822932461 E'' A2 (4) + 74 151 0.4611683200 12.5490279668 E' B1 (2) + 75 33 0.4611683205 12.5490279803 E' A1 (1) + 76 34 0.4862665752 13.2319862135 E' A1 (1) + 77 152 0.4862665752 13.2319862136 E' B1 (2) + 78 243 0.5116994802 13.9240507425 A2'' B2 (3) + 79 153 0.5260627658 14.3148956122 A2' B1 (2) + 80 154 0.5564324647 15.1412971319 E' B1 (2) + 81 35 0.5564324647 15.1412971319 E' A1 (1) + 82 36 0.5889135563 16.0251525703 A1' A1 (1) + 83 244 0.6043015076 16.4438800138 E'' B2 (3) + 84 322 0.6043015077 16.4438800139 E'' A2 (4) + 85 37 0.6446486558 17.5417817323 A1' A1 (1) + 86 245 0.6485004059 17.6465931811 A2'' B2 (3) + 87 155 0.6679981065 18.1771525858 E' B1 (2) + 88 38 0.6679981073 18.1771526090 E' A1 (1) + 89 156 0.6936833902 18.8760846884 E' B1 (2) + 90 39 0.6936833902 18.8760846887 E' A1 (1) + 91 40 0.7114930733 19.3607108030 A1' A1 (1) + 92 246 0.7240341698 19.7019713898 A2'' B2 (3) + 93 247 0.7545000394 20.5309898461 A2'' B2 (3) + 94 41 0.7620216340 20.7356628405 A1' A1 (1) + 95 42 0.7620399468 20.7361611591 E' A1 (1) + 96 157 0.7620399468 20.7361611591 E' B1 (2) + 97 323 0.8179933915 22.2587317955 A1'' A2 (4) + 98 158 0.8404738660 22.8704566060 E' B1 (2) + 99 43 0.8404738660 22.8704566062 E' A1 (1) + 100 324 0.8464522842 23.0331376364 E'' A2 (4) + 101 248 0.8464522842 23.0331376364 E'' B2 (3) + 102 325 0.8696756343 23.6650771174 E'' A2 (4) + 103 249 0.8696756343 23.6650771175 E'' B2 (3) + 104 159 0.8891040441 24.1937510270 E' B1 (2) + 105 44 0.8891040442 24.1937510287 E' A1 (1) + 106 45 0.8928141000 24.2947067813 A1' A1 (1) + 107 160 0.9017052534 24.5366473654 A2' B1 (2) + 108 250 0.9171497259 24.9569128272 A2'' B2 (3) + 109 161 0.9443737532 25.6977162720 E' B1 (2) + 110 46 0.9443737533 25.6977162727 E' A1 (1) + 111 326 0.9782112787 26.6184821509 E'' A2 (4) + 112 251 0.9782112787 26.6184821509 E'' B2 (3) + 113 327 0.9940640866 27.0498589859 E'' A2 (4) + 114 252 0.9940640866 27.0498589859 E'' B2 (3) + 115 253 1.0677713334 29.0555351378 A2'' B2 (3) + 116 47 1.0783561733 29.3435632739 A1' A1 (1) + 117 162 1.0885881440 29.6219893511 E' B1 (2) + 118 48 1.0885881451 29.6219893823 E' A1 (1) + 119 163 1.1168456859 30.3909161577 E' B1 (2) + 120 49 1.1168456867 30.3909161806 E' A1 (1) + 121 328 1.1439831522 31.1293641582 E'' A2 (4) + 122 254 1.1439831522 31.1293641584 E'' B2 (3) + 123 164 1.1703141408 31.8458667848 A2' B1 (2) + 124 50 1.2005983492 32.6699419892 A1' A1 (1) + 125 165 1.2496871236 34.0057154516 E' B1 (2) + 126 51 1.2496871253 34.0057154966 E' A1 (1) + 127 52 1.2903105810 35.1111359254 A1' A1 (1) + 128 255 1.2942662781 35.2187759144 A2'' B2 (3) + 129 166 1.3326497584 36.2632435130 E' B1 (2) + 130 53 1.3326497594 36.2632435399 E' A1 (1) + 131 54 1.3600651711 37.0092548204 A1' A1 (1) + 132 256 1.4460592177 39.3492717928 E'' B2 (3) + 133 329 1.4460592177 39.3492717928 E'' A2 (4) + 134 167 1.4881039468 40.4933670350 E' B1 (2) + 135 55 1.4881039473 40.4933670487 E' A1 (1) + 136 257 1.4882832320 40.4982456331 A2'' B2 (3) + 137 56 1.5029808457 40.8981880351 A1' A1 (1) + 138 168 1.5645236425 42.5728526749 E' B1 (2) + 139 57 1.5645236425 42.5728526753 E' A1 (1) + 140 258 1.6134689406 43.9047219478 A2'' B2 (3) + 141 330 1.7172382716 46.7284289972 E'' A2 (4) + 142 259 1.7172382716 46.7284289972 E'' B2 (3) + 143 58 1.7539055646 47.7261967651 A1' A1 (1) + 144 169 1.7574934031 47.8238268139 E' B1 (2) + 145 59 1.7574934031 47.8238268150 E' A1 (1) + 146 331 1.7738966861 48.2701828385 A1'' A2 (4) + 147 260 1.8327884892 49.8727102705 E'' B2 (3) + 148 332 1.8327884892 49.8727102705 E'' A2 (4) + 149 333 1.8794997439 51.1437881309 E'' A2 (4) + 150 261 1.8794997439 51.1437881309 E'' B2 (3) + 151 170 1.8903260031 51.4383856217 E' B1 (2) + 152 60 1.8903260032 51.4383856235 E' A1 (1) + 153 61 1.9435926987 52.8878460975 A1' A1 (1) + 154 171 1.9551181983 53.2014708865 E' B1 (2) + 155 62 1.9551181984 53.2014708891 E' A1 (1) + 156 63 2.0420962178 55.5682631216 A1' A1 (1) + 157 172 2.1844857515 59.4428793165 A2' B1 (2) + 158 173 2.1890264005 59.5664366569 E' B1 (2) + 159 64 2.1890264006 59.5664366603 E' A1 (1) + 160 262 2.1933800927 59.6849066448 A2'' B2 (3) + 161 334 2.2205474062 60.4241668284 E'' A2 (4) + 162 263 2.2205474062 60.4241668285 E'' B2 (3) + 163 174 2.2940001736 62.4229182434 E' B1 (2) + 164 65 2.2940001736 62.4229182440 E' A1 (1) + 165 335 2.2948224210 62.4452927315 E'' A2 (4) + 166 264 2.2948224210 62.4452927315 E'' B2 (3) + 167 66 2.2971017362 62.5073160525 A1' A1 (1) + 168 265 2.3483206676 63.9010540328 A2'' B2 (3) + 169 175 2.3857830664 64.9204577293 A2' B1 (2) + 170 336 2.3860084652 64.9265911415 E'' A2 (4) + 171 266 2.3860084652 64.9265911415 E'' B2 (3) + 172 67 2.3978347247 65.2484000250 A1' A1 (1) + 173 176 2.4102238258 65.5855246049 E' B1 (2) + 174 68 2.4102238260 65.5855246091 E' A1 (1) + 175 267 2.4374712253 66.3269640368 A2'' B2 (3) + 176 337 2.5013146365 68.0642315776 E'' A2 (4) + 177 268 2.5013146365 68.0642315777 E'' B2 (3) + 178 69 2.5253488769 68.7182365087 E' A1 (1) + 179 177 2.5253488769 68.7182365091 E' B1 (2) + 180 70 2.5269025940 68.7605153001 A1' A1 (1) + 181 71 2.5437654498 69.2193769332 E' A1 (1) + 182 178 2.5437654498 69.2193769335 E' B1 (2) + 183 269 2.5497484608 69.3821829407 A2'' B2 (3) + 184 179 2.5901045950 70.4803291802 E' B1 (2) + 185 72 2.5901045952 70.4803291848 E' A1 (1) + 186 73 2.6288666811 71.5350991681 A1' A1 (1) + 187 338 2.7301202698 74.2903493905 E'' A2 (4) + 188 270 2.7301202698 74.2903493906 E'' B2 (3) + 189 180 2.7478484286 74.7727571150 A2' B1 (2) + 190 271 2.7708498557 75.3986577684 A2'' B2 (3) + 191 181 2.7915137864 75.9609519072 E' B1 (2) + 192 74 2.7915137868 75.9609519177 E' A1 (1) + 193 75 2.8082429443 76.4161754365 A1' A1 (1) + 194 339 2.8556013455 77.7048630513 A1'' A2 (4) + 195 182 2.8559762657 77.7150651481 A2' B1 (2) + 196 183 2.9035383529 79.0092953370 E' B1 (2) + 197 76 2.9035383530 79.0092953406 E' A1 (1) + 198 272 2.9193916142 79.4406845086 A2'' B2 (3) + 199 340 2.9224120441 79.5228745849 E'' A2 (4) + 200 273 2.9224120441 79.5228745849 E'' B2 (3) + 201 77 2.9266593409 79.6384494067 A1' A1 (1) + 202 184 2.9384230164 79.9585552900 A2' B1 (2) + 203 185 2.9832902053 81.1794535694 E' B1 (2) + 204 78 2.9832902053 81.1794535700 E' A1 (1) + 205 274 2.9833607543 81.1813733059 A2'' B2 (3) + 206 186 3.0794274544 83.7954811130 E' B1 (2) + 207 79 3.0794274545 83.7954811161 E' A1 (1) + 208 341 3.0999572185 84.3541243953 A1'' A2 (4) + 209 342 3.1201188730 84.9027509059 E'' A2 (4) + 210 275 3.1201188730 84.9027509059 E'' B2 (3) + 211 343 3.1704510662 86.2723595121 E'' A2 (4) + 212 276 3.1704510662 86.2723595121 E'' B2 (3) + 213 187 3.1750111328 86.3964452351 E' B1 (2) + 214 80 3.1750111328 86.3964452352 E' A1 (1) + 215 277 3.1869801620 86.7221390772 A2'' B2 (3) + 216 81 3.2221811463 87.6800065552 A1' A1 (1) + 217 344 3.2557044652 88.5922224391 A1'' A2 (4) + 218 345 3.3192537932 90.3214875690 E'' A2 (4) + 219 278 3.3192537932 90.3214875690 E'' B2 (3) + 220 82 3.3406955660 90.9049478678 A1' A1 (1) + 221 188 3.3474016114 91.0874286429 E' B1 (2) + 222 83 3.3474016115 91.0874286434 E' A1 (1) + 223 346 3.3638237123 91.5342967247 E'' A2 (4) + 224 279 3.3638237123 91.5342967247 E'' B2 (3) + 225 189 3.3754443209 91.8505095615 E' B1 (2) + 226 84 3.3754443209 91.8505095626 E' A1 (1) + 227 190 3.3834172655 92.0674644130 E' B1 (2) + 228 85 3.3834172661 92.0674644302 E' A1 (1) + 229 347 3.3941218692 92.3587514900 E'' A2 (4) + 230 280 3.3941218692 92.3587514900 E'' B2 (3) + 231 86 3.4612777037 94.1861546481 A1' A1 (1) + 232 191 3.4617822903 94.1998851480 A2' B1 (2) + 233 281 3.4839351616 94.8026954236 A2'' B2 (3) + 234 87 3.5292690151 96.0362922904 A1' A1 (1) + 235 348 3.5328250484 96.1330568765 E'' A2 (4) + 236 282 3.5328250484 96.1330568765 E'' B2 (3) + 237 192 3.6069220909 98.1493399095 E' B1 (2) + 238 88 3.6069220909 98.1493399099 E' A1 (1) + 239 193 3.7802922764 102.8669824978 E' B1 (2) + 240 89 3.7802922777 102.8669825326 E' A1 (1) + 241 283 3.7915231492 103.1725900837 A2'' B2 (3) + 242 90 3.8341887890 104.3335811656 A1' A1 (1) + 243 194 3.8689022178 105.2781815844 E' B1 (2) + 244 91 3.8689022181 105.2781815927 E' A1 (1) + 245 349 3.8727814672 105.3837413276 E'' A2 (4) + 246 284 3.8727814672 105.3837413276 E'' B2 (3) + 247 285 3.9160031051 106.5598618877 A2'' B2 (3) + 248 92 3.9931306082 108.6586079451 E' A1 (1) + 249 195 3.9931306082 108.6586079451 E' B1 (2) + 250 196 4.0509647855 110.2323559189 A2' B1 (2) + 251 197 4.0748105743 110.8812328188 E' B1 (2) + 252 93 4.0748105743 110.8812328189 E' A1 (1) + 253 350 4.0931612610 111.3805803918 E'' A2 (4) + 254 286 4.0931612610 111.3805803919 E'' B2 (3) + 255 287 4.1056136128 111.7194261098 A2'' B2 (3) + 256 94 4.1251262694 112.2503924903 A1' A1 (1) + 257 95 4.2860729555 116.6299744712 A1' A1 (1) + 258 351 4.6386843425 126.2250181147 E'' A2 (4) + 259 288 4.6386843425 126.2250181150 E'' B2 (3) + 260 96 4.6431130126 126.3455283561 E' A1 (1) + 261 198 4.6431130126 126.3455283562 E' B1 (2) + 262 289 4.6743664257 127.1959769620 A2'' B2 (3) + 263 199 4.6760893986 127.2428614378 E' B1 (2) + 264 97 4.6760893986 127.2428614386 E' A1 (1) + 265 352 4.6866987971 127.5315578469 E'' A2 (4) + 266 290 4.6866987971 127.5315578471 E'' B2 (3) + 267 200 4.7038168168 127.9973628464 A2' B1 (2) + 268 98 4.7765064732 129.9753489552 A1' A1 (1) + 269 291 4.9404932204 134.4376552047 A2'' B2 (3) + 270 99 4.9467845614 134.6088512988 A1' A1 (1) + 271 201 4.9830941974 135.5968867241 E' B1 (2) + 272 100 4.9830941980 135.5968867388 E' A1 (1) + 273 202 5.1127023165 139.1237029450 E' B1 (2) + 274 101 5.1127023167 139.1237029511 E' A1 (1) + 275 102 5.1183652914 139.2778003245 A1' A1 (1) + 276 103 5.3564922008 145.7575629555 A1' A1 (1) + 277 292 5.3952278968 146.8116148308 A2'' B2 (3) + 278 353 5.5053998623 149.8095464221 A1'' A2 (4) + 279 203 5.5055328024 149.8131639080 A2' B1 (2) + 280 104 5.5066721534 149.8441672235 A1' A1 (1) + 281 293 5.5072411685 149.8596509115 A2'' B2 (3) + 282 204 5.5245289646 150.3300757612 A2' B1 (2) + 283 354 5.5250087994 150.3431327282 E'' A2 (4) + 284 294 5.5250087994 150.3431327282 E'' B2 (3) + 285 105 5.5252615838 150.3500113421 E' A1 (1) + 286 205 5.5252615838 150.3500113421 E' B1 (2) + 287 295 5.5264234757 150.3816280274 A2'' B2 (3) + 288 355 5.6843008677 154.6776902728 E'' A2 (4) + 289 296 5.6843008677 154.6776902729 E'' B2 (3) + 290 206 5.8561662921 159.3543862288 E' B1 (2) + 291 106 5.8561662921 159.3543862290 E' A1 (1) + 292 356 5.9001487539 160.5512098604 A1'' A2 (4) + 293 357 5.9030388260 160.6298527184 E'' A2 (4) + 294 297 5.9030388260 160.6298527184 E'' B2 (3) + 295 107 5.9249517408 161.2261334456 A1' A1 (1) + 296 108 5.9252146035 161.2332863032 E' A1 (1) + 297 207 5.9252146035 161.2332863032 E' B1 (2) + 298 358 5.9731588061 162.5379143813 E'' A2 (4) + 299 298 5.9731588061 162.5379143813 E'' B2 (3) + 300 208 6.1782406793 168.1184758610 E' B1 (2) + 301 109 6.1782406793 168.1184758611 E' A1 (1) + 302 110 6.4177155239 174.6349176718 A1' A1 (1) + 303 359 6.7350332882 183.2695730176 E'' A2 (4) + 304 299 6.7350332882 183.2695730176 E'' B2 (3) + 305 209 6.7390286654 183.3782927587 E' B1 (2) + 306 111 6.7390286654 183.3782927587 E' A1 (1) + 307 300 6.7424331702 183.4709340420 E'' B2 (3) + 308 360 6.7424331702 183.4709340420 E'' A2 (4) + 309 361 6.7526738059 183.7495959072 A1'' A2 (4) + 310 301 6.7618970849 184.0005740892 E'' B2 (3) + 311 362 6.7618970849 184.0005740893 E'' A2 (4) + 312 210 6.7693482407 184.2033303465 E' B1 (2) + 313 112 6.7693482407 184.2033303466 E' A1 (1) + 314 113 6.7815813943 184.5362113789 A1' A1 (1) + 315 302 6.8076714221 185.2461571267 A2'' B2 (3) + 316 211 6.8346387641 185.9799758105 A2' B1 (2) + 317 212 6.8419184599 186.1780664028 E' B1 (2) + 318 114 6.8419184599 186.1780664031 E' A1 (1) + 319 213 6.8642830221 186.7866370796 E' B1 (2) + 320 115 6.8642830221 186.7866370796 E' A1 (1) + 321 116 6.9608021065 189.4130548921 A1' A1 (1) + 322 363 6.9706853629 189.6819919718 E'' A2 (4) + 323 303 6.9706853629 189.6819919718 E'' B2 (3) + 324 304 6.9766626953 189.8446434539 A2'' B2 (3) + 325 214 7.0203046799 191.0322022301 E' B1 (2) + 326 117 7.0203046800 191.0322022313 E' A1 (1) + 327 118 7.0899139370 192.9263664138 A1' A1 (1) + 328 364 7.2675474759 197.7600207436 E'' A2 (4) + 329 305 7.2675474759 197.7600207437 E'' B2 (3) + 330 215 7.2717399198 197.8741029417 E' B1 (2) + 331 119 7.2717399198 197.8741029418 E' A1 (1) + 332 306 7.2871616614 198.2937498673 A2'' B2 (3) + 333 365 7.2893052199 198.3520790584 E'' A2 (4) + 334 307 7.2893052199 198.3520790585 E'' B2 (3) + 335 216 7.2978694509 198.5851236322 E' B1 (2) + 336 120 7.2978694509 198.5851236324 E' A1 (1) + 337 217 7.2994793428 198.6289310163 A2' B1 (2) + 338 121 7.4612441892 203.0307762720 A1' A1 (1) + 339 308 7.5021711558 204.1444556530 A2'' B2 (3) + 340 218 7.5114351631 204.3965421066 E' B1 (2) + 341 122 7.5114351631 204.3965421072 E' A1 (1) + 342 123 7.5366885904 205.0837228001 A1' A1 (1) + 343 124 8.0462673363 218.9500654256 A1' A1 (1) + 344 219 8.2006318587 223.1505376289 E' B1 (2) + 345 125 8.2006318588 223.1505376325 E' A1 (1) + 346 126 8.2236264777 223.7762530233 A1' A1 (1) + 347 309 8.3526567102 227.2873441507 A2'' B2 (3) + 348 366 8.9664234003 243.9887848726 A1'' A2 (4) + 349 220 9.0703807791 246.8176089649 E' B1 (2) + 350 127 9.0703807791 246.8176089650 E' A1 (1) + 351 310 9.0987577052 247.5897843787 A2'' B2 (3) + 352 367 9.1432196660 248.7996558409 E'' A2 (4) + 353 311 9.1432196660 248.7996558409 E'' B2 (3) + 354 221 9.2297543600 251.1543845766 E' B1 (2) + 355 128 9.2297543600 251.1543845786 E' A1 (1) + 356 129 9.4609599472 257.4458084565 A1' A1 (1) + 357 368 9.6377824453 262.2573932446 E'' A2 (4) + 358 312 9.6377824453 262.2573932446 E'' B2 (3) + 359 222 9.8565708861 268.2109293918 A2' B1 (2) + 360 223 9.9812693317 271.6041466033 E' B1 (2) + 361 130 9.9812693318 271.6041466049 E' A1 (1) + 362 131 10.1916412144 277.3286565612 A1' A1 (1) + 363 313 10.2988438745 280.2457892449 A2'' B2 (3) + 364 132 14.6630522263 399.0019359449 A1' A1 (1) + 365 133 14.8387963369 403.7841763193 A1' A1 (1) + 366 224 14.8962537012 405.3476706872 E' B1 (2) + 367 134 14.8962537013 405.3476706895 E' A1 (1) + 368 314 15.0539022493 409.6375057730 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 145.65/ 70.54 seconds. +--executable xvscf finished with status 0 in 70.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50218413 AO integrals were read. + 44181951 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99181959 AO integrals were read. + 93482755 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191071026 AO integrals were read. + 182874341 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145972189 AO integrals were read. + 147357707 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5280982 1 176 2.7915138 2 + 2 -1.5064287 1 177 2.8559763 2 + 3 -1.5062133 1 178 2.9035384 2 + 4 -0.8661885 1 179 2.9384230 2 + 5 -0.8077024 1 180 2.9832902 2 + 6 -0.8068401 1 181 3.0794275 2 + 7 -0.7321981 1 182 3.1750111 2 + 8 -0.6698483 1 183 3.3474016 2 + 9 -0.6492172 1 184 3.3754443 2 + 10 -0.6255563 1 185 3.3834173 2 + 11 -0.6082501 1 186 3.4617823 2 + 12 -0.3497074 1 187 3.6069221 2 + 13 -1.5062133 2 188 3.7802923 2 + 14 -0.8077024 2 189 3.8689022 2 + 15 -0.6698483 2 190 3.9931306 2 + 16 -0.6492172 2 191 4.0509648 2 + 17 -0.6378702 2 192 4.0748106 2 + 18 -0.6255563 2 193 4.6431130 2 + 19 -0.3497074 2 194 4.6760894 2 + 20 -1.5279388 3 195 4.7038168 2 + 21 -0.8262548 3 196 4.9830942 2 + 22 -0.6742863 3 197 5.1127023 2 + 23 -0.6702757 3 198 5.5055328 2 + 24 -0.6310486 3 199 5.5245290 2 + 25 -0.6033831 3 200 5.5252616 2 + 26 -0.4816986 3 201 5.8561663 2 + 27 -0.6742863 4 202 5.9252146 2 + 28 -0.6310486 4 203 6.1782407 2 + 29 -0.4816986 4 204 6.7390287 2 + 30 0.0698505 1 205 6.7693482 2 + 31 0.1025832 1 206 6.8346388 2 + 32 0.1328847 1 207 6.8419185 2 + 33 0.1487664 1 208 6.8642830 2 + 34 0.2533511 1 209 7.0203047 2 + 35 0.3279868 1 210 7.2717399 2 + 36 0.3299979 1 211 7.2978695 2 + 37 0.3476394 1 212 7.2994793 2 + 38 0.4159227 1 213 7.5114352 2 + 39 0.4611683 1 214 8.2006319 2 + 40 0.4862666 1 215 9.0703808 2 + 41 0.5564325 1 216 9.2297544 2 + 42 0.5889136 1 217 9.8565709 2 + 43 0.6446487 1 218 9.9812693 2 + 44 0.6679981 1 219 14.8962537 2 + 45 0.6936834 1 220 0.0947693 3 + 46 0.7114931 1 221 0.0993187 3 + 47 0.7620216 1 222 0.1462869 3 + 48 0.7620399 1 223 0.2125393 3 + 49 0.8404739 1 224 0.3915922 3 + 50 0.8891040 1 225 0.4085695 3 + 51 0.8928141 1 226 0.4440161 3 + 52 0.9443738 1 227 0.5116995 3 + 53 1.0783562 1 228 0.6043015 3 + 54 1.0885881 1 229 0.6485004 3 + 55 1.1168457 1 230 0.7240342 3 + 56 1.2005983 1 231 0.7545000 3 + 57 1.2496871 1 232 0.8464523 3 + 58 1.2903106 1 233 0.8696756 3 + 59 1.3326498 1 234 0.9171497 3 + 60 1.3600652 1 235 0.9782113 3 + 61 1.4881039 1 236 0.9940641 3 + 62 1.5029808 1 237 1.0677713 3 + 63 1.5645236 1 238 1.1439832 3 + 64 1.7539056 1 239 1.2942663 3 + 65 1.7574934 1 240 1.4460592 3 + 66 1.8903260 1 241 1.4882832 3 + 67 1.9435927 1 242 1.6134689 3 + 68 1.9551182 1 243 1.7172383 3 + 69 2.0420962 1 244 1.8327885 3 + 70 2.1890264 1 245 1.8794997 3 + 71 2.2940002 1 246 2.1933801 3 + 72 2.2971017 1 247 2.2205474 3 + 73 2.3978347 1 248 2.2948224 3 + 74 2.4102238 1 249 2.3483207 3 + 75 2.5253489 1 250 2.3860085 3 + 76 2.5269026 1 251 2.4374712 3 + 77 2.5437654 1 252 2.5013146 3 + 78 2.5901046 1 253 2.5497485 3 + 79 2.6288667 1 254 2.7301203 3 + 80 2.7915138 1 255 2.7708499 3 + 81 2.8082429 1 256 2.9193916 3 + 82 2.9035384 1 257 2.9224120 3 + 83 2.9266593 1 258 2.9833608 3 + 84 2.9832902 1 259 3.1201189 3 + 85 3.0794275 1 260 3.1704511 3 + 86 3.1750111 1 261 3.1869802 3 + 87 3.2221811 1 262 3.3192538 3 + 88 3.3406956 1 263 3.3638237 3 + 89 3.3474016 1 264 3.3941219 3 + 90 3.3754443 1 265 3.4839352 3 + 91 3.3834173 1 266 3.5328250 3 + 92 3.4612777 1 267 3.7915231 3 + 93 3.5292690 1 268 3.8727815 3 + 94 3.6069221 1 269 3.9160031 3 + 95 3.7802923 1 270 4.0931613 3 + 96 3.8341888 1 271 4.1056136 3 + 97 3.8689022 1 272 4.6386843 3 + 98 3.9931306 1 273 4.6743664 3 + 99 4.0748106 1 274 4.6866988 3 + 100 4.1251263 1 275 4.9404932 3 + 101 4.2860730 1 276 5.3952279 3 + 102 4.6431130 1 277 5.5072412 3 + 103 4.6760894 1 278 5.5250088 3 + 104 4.7765065 1 279 5.5264235 3 + 105 4.9467846 1 280 5.6843009 3 + 106 4.9830942 1 281 5.9030388 3 + 107 5.1127023 1 282 5.9731588 3 + 108 5.1183653 1 283 6.7350333 3 + 109 5.3564922 1 284 6.7424332 3 + 110 5.5066722 1 285 6.7618971 3 + 111 5.5252616 1 286 6.8076714 3 + 112 5.8561663 1 287 6.9706854 3 + 113 5.9249517 1 288 6.9766627 3 + 114 5.9252146 1 289 7.2675475 3 + 115 6.1782407 1 290 7.2871617 3 + 116 6.4177155 1 291 7.2893052 3 + 117 6.7390287 1 292 7.5021712 3 + 118 6.7693482 1 293 8.3526567 3 + 119 6.7815814 1 294 9.0987577 3 + 120 6.8419185 1 295 9.1432197 3 + 121 6.8642830 1 296 9.6377824 3 + 122 6.9608021 1 297 10.2988439 3 + 123 7.0203047 1 298 15.0539022 3 + 124 7.0899139 1 299 0.0947693 4 + 125 7.2717399 1 300 0.2125393 4 + 126 7.2978695 1 301 0.4085695 4 + 127 7.4612442 1 302 0.4440161 4 + 128 7.5114352 1 303 0.6043015 4 + 129 7.5366886 1 304 0.8179934 4 + 130 8.0462673 1 305 0.8464523 4 + 131 8.2006319 1 306 0.8696756 4 + 132 8.2236265 1 307 0.9782113 4 + 133 9.0703808 1 308 0.9940641 4 + 134 9.2297544 1 309 1.1439832 4 + 135 9.4609599 1 310 1.4460592 4 + 136 9.9812693 1 311 1.7172383 4 + 137 10.1916412 1 312 1.7738967 4 + 138 14.6630522 1 313 1.8327885 4 + 139 14.8387963 1 314 1.8794997 4 + 140 14.8962537 1 315 2.2205474 4 + 141 0.1025832 2 316 2.2948224 4 + 142 0.1328847 2 317 2.3860085 4 + 143 0.1388626 2 318 2.5013146 4 + 144 0.1487664 2 319 2.7301203 4 + 145 0.3299979 2 320 2.8556013 4 + 146 0.4611683 2 321 2.9224120 4 + 147 0.4862666 2 322 3.0999572 4 + 148 0.5260628 2 323 3.1201189 4 + 149 0.5564325 2 324 3.1704511 4 + 150 0.6679981 2 325 3.2557045 4 + 151 0.6936834 2 326 3.3192538 4 + 152 0.7620399 2 327 3.3638237 4 + 153 0.8404739 2 328 3.3941219 4 + 154 0.8891040 2 329 3.5328250 4 + 155 0.9017053 2 330 3.8727815 4 + 156 0.9443738 2 331 4.0931613 4 + 157 1.0885881 2 332 4.6386843 4 + 158 1.1168457 2 333 4.6866988 4 + 159 1.1703141 2 334 5.5053999 4 + 160 1.2496871 2 335 5.5250088 4 + 161 1.3326498 2 336 5.6843009 4 + 162 1.4881039 2 337 5.9001488 4 + 163 1.5645236 2 338 5.9030388 4 + 164 1.7574934 2 339 5.9731588 4 + 165 1.8903260 2 340 6.7350333 4 + 166 1.9551182 2 341 6.7424332 4 + 167 2.1844858 2 342 6.7526738 4 + 168 2.1890264 2 343 6.7618971 4 + 169 2.2940002 2 344 6.9706854 4 + 170 2.3857831 2 345 7.2675475 4 + 171 2.4102238 2 346 7.2893052 4 + 172 2.5253489 2 347 8.9664234 4 + 173 2.5437654 2 348 9.1432197 4 + 174 2.5901046 2 349 9.6377824 4 + 175 2.7478484 2 +------------------------------------------------------------------------ + -1.5280982367004510 -1.5064286928274950 -1.5062132656406821 -0.86618852377663980 -0.80770242778952395 -0.80684006581681789 -0.73219806011354960 -0.66984829456219896 -0.64921723365739281 -0.62555627535678016 -0.60825014867205285 -0.34970742798055704 -1.5062132656407368 -0.80770242778942658 -0.66984829456202388 -0.64921723365742079 -0.63787024836455186 -0.62555627535677616 -0.34970742798085952 -1.5279387794578128 -0.82625475592622977 -0.67428628444558381 -0.67027573962304665 -0.63104860517892436 -0.60338312029404362 -0.48169858743431171 -0.67428628444552663 -0.63104860517897599 -0.48169858743416327 6.9850489259141890E-002 0.10258323750373428 0.13288472188481379 0.14876635455160150 0.25335106778512739 0.32798677670168702 0.32999788291118093 0.34763938156042007 0.41592269479525912 0.46116832047132189 0.48626657524326350 0.55643246465534235 0.58891355631400832 0.64464865583944697 0.66799810732905462 0.69368339019191538 0.71149307326268474 0.76202163395013123 0.76203994682176390 0.84047386602893615 0.88910404418215339 0.89281410004566142 0.94437375325473860 1.0783561733166447 1.0885881451482486 1.1168456867431942 1.2005983491884717 1.2496871253018307 1.2903105810279214 1.3326497593615061 1.3600651711218625 1.4881039472887980 1.5029808456946814 1.5645236425315259 1.7539055645775854 1.7574934031118985 1.8903260031788487 1.9435926986907501 1.9551181984038331 2.0420962177777628 2.1890264006299094 2.2940001736187359 2.2971017361975421 2.3978347247496377 2.4102238260006392 2.5253488769230681 2.5269025940132219 2.5437654497630962 2.5901045951510988 2.6288666811427595 2.7915137867504880 2.8082429442567163 2.9035383530182526 2.9266593409108759 2.9832902053047734 3.0794274544700562 3.1750111328474748 3.2221811462616103 3.3406955659511652 3.3474016114682987 3.3754443209441001 3.3834172661078097 3.4612777036572262 3.5292690150560659 3.6069220909172359 3.7802922777020105 3.8341887890034356 3.8689022180596262 3.9931306081668483 4.0748105742711616 4.1251262694097752 4.2860729554513730 4.6431130126264666 4.6760893986212766 4.7765064732141997 4.9467845614490091 4.9830941979516474 5.1127023167463070 5.1183652913631130 5.3564922008169757 5.5066721533709533 5.5252615838013215 5.8561662921181501 5.9249517408067343 5.9252146035017192 6.1782406792715507 6.4177155238563355 6.7390286654342288 6.7693482407291565 6.7815813943107885 6.8419184598722804 6.8642830220672133 6.9608021065237935 7.0203046799633935 7.0899139370407243 7.2717399197643697 7.2978694509316950 7.4612441891522456 7.5114351630960261 7.5366885904109511 8.0462673362510007 8.2006318588171379 8.2236264777072030 9.0703807791340392 9.2297543600284193 9.4609599472440618 9.9812693317501466 10.191641214435318 14.663052226331549 14.838796336949875 14.896253701290798 0.10258323750279470 0.13288472188518793 0.13886260115995844 0.14876635453085707 0.32999788273321590 0.46116831997451457 0.48626657524594824 0.52606276578235234 0.55643246465403473 0.66799810647687352 0.69368339018116942 0.76203994682178811 0.84047386602296681 0.88910404411861432 0.90170525344838071 0.94437375322818173 1.0885881440011700 1.1168456858999536 1.1703141408399549 1.2496871236470617 1.3326497583718295 1.4881039467839405 1.5645236425174698 1.7574934030711664 1.8903260031136686 1.9551181983100283 2.1844857515211067 2.1890264005051581 2.2940001735960198 2.3857830664108572 2.4102238258456303 2.5253488769381485 2.5437654497757221 2.5901045949837176 2.7478484285740925 2.7915137863677200 2.8559762657292556 2.9035383528878422 2.9384230163779077 2.9832902052823580 3.0794274543589975 3.1750111328436708 3.3474016114499485 3.3754443209052920 3.3834172654724508 3.4617822902730788 3.6069220909042974 3.7802922764233746 3.8689022177546279 3.9931306081671534 4.0509647855276283 4.0748105742672607 4.6431130126291489 4.6760893985922776 4.7038168168393701 4.9830941974105833 5.1127023165234169 5.5055328024240975 5.5245289646392308 5.5252615838013845 5.8561662921110882 5.9252146035018516 6.1782406792651594 6.7390286654321274 6.7693482407243240 6.8346387641020563 6.8419184598621072 6.8642830220666839 7.0203046799180138 7.2717399197596659 7.2978694509236801 7.2994793427623961 7.5114351630714733 8.2006318586846607 9.0703807791287296 9.2297543599553045 9.8565708861323280 9.9812693316912142 14.896253701205893 9.4769265845113249E-002 9.9318651668615976E-002 0.14628690398729349 0.21253930491293954 0.39159224629111949 0.40856951240291789 0.44401613356142239 0.51169948024535439 0.60430150764883828 0.64850040594060110 0.72403416982645030 0.75450003935057974 0.84645228424648566 0.86967563425979744 0.91714972591883737 0.97821127870043101 0.99406408664792933 1.0677713334411598 1.1439831522286694 1.2942662780735716 1.4460592177306113 1.4882832319750441 1.6134689406413247 1.7172382715835020 1.8327884891905299 1.8794997438792704 2.1933800927156017 2.2205474062181927 2.2948224209544055 2.3483206676234625 2.3860084651754021 2.4374712252513269 2.5013146364964931 2.5497484608124981 2.7301202698335496 2.7708498557391064 2.9193916141952294 2.9224120441054895 2.9833607543040528 3.1201188729661586 3.1704510661561982 3.1869801620304479 3.3192537932126625 3.3638237122726995 3.3941218692305934 3.4839351616211847 3.5328250483781272 3.7915231492292283 3.8727814671713765 3.9160031050731021 4.0931612610306845 4.1056136127864553 4.6386843424865960 4.6743664257082491 4.6866987970592184 4.9404932203728276 5.3952278968236751 5.5072411684690934 5.5250087993764527 5.5264234756752062 5.6843008677347466 5.9030388259651598 5.9731588060793737 6.7350332882246340 6.7424331701560050 6.7618970849253746 6.8076714220514507 6.9706853629431658 6.9766626952871214 7.2675474758719290 7.2871616614434274 7.2893052199060007 7.5021711558039463 8.3526567102307254 9.0987577051547550 9.1432196659604319 9.6377824452895755 10.298843874466895 15.053902249344441 9.4769265845310521E-002 0.21253930491288101 0.40856951239803901 0.44401613356187958 0.60430150765044399 0.81799339152597272 0.84645228424602725 0.86967563425701422 0.97821127870040303 0.99406408664664403 1.1439831522202952 1.4460592177312996 1.7172382715813514 1.7738966861382643 1.8327884891905406 1.8794997438778265 2.2205474062159642 2.2948224209540675 2.3860084651751512 2.5013146364904464 2.7301202698330802 2.8556013455478828 2.9224120441051618 3.0999572184685253 3.1201188729660272 3.1704510661559069 3.2557044651781162 3.3192537932120660 3.3638237122725245 3.3941218692305171 3.5328250483773385 3.8727814671710297 4.0931612610270474 4.6386843424773936 4.6866987970517684 5.5053998622525064 5.5250087993763275 5.6843008677306219 5.9001487539354613 5.9030388259650914 5.9731588060782501 6.7350332882238355 6.7424331701560547 6.7526738058909919 6.7618970849255691 6.9706853629408183 7.2675474758706891 7.2893052199045023 8.9664234003093988 9.1432196659601299 9.6377824452892877 + @CHECKOUT-I, Total execution time (CPU/WALL): 1709.08/ 305.97 seconds. +--executable xvtran finished with status 0 in 306.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330703334 + PPPH 119667463 + PPHH 10838427 + PHPH 5639269 + PHHH 1023606 + HHHH 24655 + + TOTAL 467896754 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.142220094178 a.u. + E2(AA) = -0.383948803775 a.u. + E2(AB) = -1.796427335212 a.u. + E2(TOT) = -2.564324942761 a.u. + Total MP2 energy = -1828.706545036939 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 144 144]-0.07494 [ 12 12 33 33]-0.07494 [ 29 29 299 299]-0.07074 +[ 26 26 220 220]-0.07074 [ 29 26 299 220]-0.06067 [ 26 29 220 299]-0.06067 +[ 26 19 220 144]-0.05839 [ 19 26 144 220]-0.05839 [ 12 29 33 299]-0.05839 +[ 29 12 299 33]-0.05839 [ 29 19 299 144]-0.05360 [ 19 29 144 299]-0.05360 +[ 26 12 220 33]-0.05360 [ 12 26 33 220]-0.05360 [ 19 12 144 33]-0.05142 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7848359226. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 76.09/ 63.41 seconds. +--executable xintprc finished with status 0 in 63.92 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.564324942761 a.u. + The total correlation energy is -2.047039035555 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12621491E+00. + Largest element of DIIS residual : -0.12621491E+00. + The total correlation energy is -2.513150055600 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13327760E+00. + Largest element of DIIS residual : -0.35428009E-01. + The total correlation energy is -2.305875322289 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.50766532E-01. + Largest element of DIIS residual : -0.20157905E-01. + The total correlation energy is -2.308718808098 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15067935E-01. + Largest element of DIIS residual : -0.91015274E-02. + The total correlation energy is -2.333282471521 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43211284E-02. + Largest element of DIIS residual : -0.42494001E-02. + The total correlation energy is -2.334391730791 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35074774E-02. + Largest element of DIIS residual : -0.23705941E-02. + The total correlation energy is -2.333463586660 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16248551E-02. + Largest element of DIIS residual : -0.76886994E-03. + The total correlation energy is -2.334539134196 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56564966E-03. + Largest element of DIIS residual : -0.37105212E-03. + The total correlation energy is -2.334312676803 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14950627E-03. + Largest element of DIIS residual : 0.13369081E-03. + The total correlation energy is -2.334197657388 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19061416E-03. + Largest element of DIIS residual : -0.75304219E-04. + The total correlation energy is -2.334258513852 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.72949022E-04. + Largest element of DIIS residual : 0.51773229E-04. + The total correlation energy is -2.334235181224 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35411503E-04. + Largest element of DIIS residual : 0.24928097E-04. + The total correlation energy is -2.334250280654 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15600439E-04. + Largest element of DIIS residual : -0.15006522E-04. + The total correlation energy is -2.334253608023 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13722441E-04. + Largest element of DIIS residual : 0.55330441E-05. + The total correlation energy is -2.334250340634 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.62123527E-05. + Largest element of DIIS residual : -0.22314474E-05. + The total correlation energy is -2.334251735829 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.30938447E-05. + Largest element of DIIS residual : -0.16224218E-05. + The total correlation energy is -2.334252690416 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15609499E-05. + Largest element of DIIS residual : -0.56835546E-06. + The total correlation energy is -2.334252062677 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64382487E-06. + Largest element of DIIS residual : -0.49629282E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.334252358359 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 299 ]-0.12048 [ 26 220 ]-0.12048 [ 11 34 ]-0.11045 +[ 11 35 ]-0.08202 [ 22 220 ]-0.06445 [ 27 299 ]-0.06445 +[ 11 38 ] 0.05787 [ 11 37 ] 0.04862 [ 17 143 ] 0.04613 +[ 11 51 ]-0.04129 [ 8 32 ] 0.03855 [ 15 142 ] 0.03855 +[ 9 33 ]-0.03560 [ 16 144 ]-0.03560 [ 24 223 ] 0.03333 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.2979840414. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 299 299]-0.05809 [ 26 26 220 220]-0.05809 [ 12 12 33 33]-0.05257 +[ 19 19 144 144]-0.05257 [ 29 26 299 220]-0.03971 [ 26 29 220 299]-0.03971 +[ 26 19 220 144]-0.03391 [ 19 26 144 220]-0.03391 [ 29 12 299 33]-0.03391 +[ 12 29 33 299]-0.03391 [ 26 11 220 34] 0.03205 [ 11 26 34 220] 0.03205 +[ 29 11 299 34] 0.03205 [ 11 29 34 299] 0.03205 [ 29 19 299 144]-0.02859 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7467201032. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.564324942761 -1828.706545036939 DIIS + 1 -2.047039035555 -1828.189259129733 DIIS + 2 -2.513150055600 -1828.655370149778 DIIS + 3 -2.305875322289 -1828.448095416468 DIIS + 4 -2.308718808098 -1828.450938902277 DIIS + 5 -2.333282471521 -1828.475502565699 DIIS + 6 -2.334391730791 -1828.476611824969 DIIS + 7 -2.333463586660 -1828.475683680839 DIIS + 8 -2.334539134196 -1828.476759228374 DIIS + 9 -2.334312676803 -1828.476532770982 DIIS + 10 -2.334197657388 -1828.476417751566 DIIS + 11 -2.334258513852 -1828.476478608031 DIIS + 12 -2.334235181224 -1828.476455275402 DIIS + 13 -2.334250280654 -1828.476470374832 DIIS + 14 -2.334253608023 -1828.476473702202 DIIS + 15 -2.334250340634 -1828.476470434812 DIIS + 16 -2.334251735829 -1828.476471830008 DIIS + 17 -2.334252690416 -1828.476472784595 DIIS + 18 -2.334252358359 -1828.476472452538 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476472452538 + E(CCSD + T(CCSD)) = -1828.670676064108 + E(CCSD(T)) = -1828.635315521426 + @CHECKOUT-I, Total execution time (CPU/WALL): 462875.44/ 17084.66 seconds. +--executable xvcc finished with status 0 in 17084.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.71761019E-01. + Largest element of DIIS residual : 0.71761019E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.70142231E-01. + Largest element of DIIS residual : 0.80271156E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10373844E-01. + Largest element of DIIS residual : 0.28198792E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20080080E-02. + Largest element of DIIS residual : -0.15770885E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13433454E-02. + Largest element of DIIS residual : 0.64065900E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.58987652E-03. + Largest element of DIIS residual : -0.49631433E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30330976E-03. + Largest element of DIIS residual : 0.24035307E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18419154E-03. + Largest element of DIIS residual : -0.11828059E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96826698E-04. + Largest element of DIIS residual : 0.75809589E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.46376663E-04. + Largest element of DIIS residual : -0.22582101E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23711025E-04. + Largest element of DIIS residual : -0.98982516E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91726623E-05. + Largest element of DIIS residual : 0.37400111E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27594227E-05. + Largest element of DIIS residual : -0.29271022E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17413323E-05. + Largest element of DIIS residual : 0.12682364E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13934590E-05. + Largest element of DIIS residual : -0.13569751E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.71954673E-06. + Largest element of DIIS residual : -0.54949003E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9055.84/ 539.07 seconds. +--executable xlambda finished with status 0 in 539.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.142220094178356 0.0000000000D+00 + + + calling reload -8987925720905 -8987925721273 -8987925566761 -8987925431337 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000483 + E(SCF)= -1826.142220094178356 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3562175760 -7111.8642404344 A1' A1 (1) + 2 2 -31.9406067684 -869.1480968042 A1' A1 (1) + 3 225 -27.4252950833 -746.2802193689 A2'' B2 (3) + 4 135 -27.4147992802 -745.9946140479 E' B1 (2) + 5 3 -27.4147992802 -745.9946140479 E' A1 (1) + 6 226 -20.6807218611 -562.7510515514 E B2 (3) + 7 4 -20.6807216033 -562.7510445354 E A1 (1) + 8 5 -20.6580220142 -562.1333573147 A1 (1) + 9 136 -20.6580219905 -562.1333566684 B1 (2) + 10 6 -20.6580219905 -562.1333566684 A1 (1) + 11 227 -11.4023394806 -310.2734312649 E B2 (3) + 12 7 -11.4023389572 -310.2734170214 E A1 (1) + 13 8 -11.3878647215 -309.8795530449 A1 (1) + 14 9 -11.3878623872 -309.8794895233 A1 (1) + 15 137 -11.3878623872 -309.8794895233 B1 (2) + 16 10 -4.1344550943 -112.5042427205 A1' A1 (1) + 17 228 -2.7230087924 -74.0968362527 A2'' B2 (3) + 18 138 -2.7112640804 -73.7772463911 E' B1 (2) + 19 11 -2.7112640804 -73.7772463911 E' A1 (1) + 20 12 -1.5280982367 -41.5816669917 A1' A1 (1) + 21 229 -1.5279387795 -41.5773279396 A2'' B2 (3) + 22 13 -1.5064286928 -40.9920087253 A1' A1 (1) + 23 139 -1.5062132656 -40.9861466535 E' B1 (2) + 24 14 -1.5062132656 -40.9861466535 E' A1 (1) + 25 15 -0.8661885238 -23.5701880172 A1' A1 (1) + 26 230 -0.8262547559 -22.4835349496 A2'' B2 (3) + 27 16 -0.8077024278 -21.9787004357 E' A1 (1) + 28 140 -0.8077024278 -21.9787004357 E' B1 (2) + 29 17 -0.8068400658 -21.9552343734 A1' A1 (1) + 30 18 -0.7321980601 -19.9241221385 A1' A1 (1) + 31 231 -0.6742862844 -18.3482626074 E'' B2 (3) + 32 315 -0.6742862844 -18.3482626074 E'' A2 (4) + 33 232 -0.6702757396 -18.2391301346 A2'' B2 (3) + 34 19 -0.6698482946 -18.2274987632 E' A1 (1) + 35 141 -0.6698482946 -18.2274987632 E' B1 (2) + 36 142 -0.6492172337 -17.6660990549 E' B1 (2) + 37 20 -0.6492172337 -17.6660990549 E' A1 (1) + 38 143 -0.6378702484 -17.3573318877 A2' B1 (2) + 39 316 -0.6310486052 -17.1717055396 E'' A2 (4) + 40 233 -0.6310486052 -17.1717055396 E'' B2 (3) + 41 21 -0.6255562754 -17.0222516470 E' A1 (1) + 42 144 -0.6255562754 -17.0222516470 E' B1 (2) + 43 22 -0.6082501487 -16.5513279986 A1' A1 (1) + 44 234 -0.6033831203 -16.4188894234 A2'' B2 (3) + 45 235 -0.4816985874 -13.1076849459 E'' B2 (3) + 46 317 -0.4816985874 -13.1076849459 E'' A2 (4) + 47 145 -0.3497074280 -9.5160229006 E' B1 (2) + 48 23 -0.3497074280 -9.5160229006 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698504893 1.9007284439 A1' A1 (1) + 50 236 0.0947692658 2.5788028274 E'' B2 (3) + 51 318 0.0947692658 2.5788028275 E'' A2 (4) + 52 237 0.0993186517 2.7025979093 A2'' B2 (3) + 53 146 0.1025832375 2.7914318061 E' B1 (2) + 54 25 0.1025832375 2.7914318061 E' A1 (1) + 55 26 0.1328847219 3.6159771152 E' A1 (1) + 56 147 0.1328847219 3.6159771152 E' B1 (2) + 57 148 0.1388626012 3.7786434801 A2' B1 (2) + 58 238 0.1462869040 3.9806690308 A2'' B2 (3) + 59 149 0.1487663545 4.0481383102 E' B1 (2) + 60 27 0.1487663546 4.0481383107 E' A1 (1) + 61 319 0.2125393049 5.7834885136 E'' A2 (4) + 62 239 0.2125393049 5.7834885136 E'' B2 (3) + 63 28 0.2533510678 6.8940330403 A1' A1 (1) + 64 29 0.3279867767 8.9249739310 A1' A1 (1) + 65 150 0.3299978827 8.9796989082 E' B1 (2) + 66 30 0.3299978829 8.9796989131 E' A1 (1) + 67 31 0.3476393816 9.4597484966 A1' A1 (1) + 68 240 0.3915922463 10.6557667503 A2'' B2 (3) + 69 320 0.4085695124 11.1177416474 E'' A2 (4) + 70 241 0.4085695124 11.1177416475 E'' B2 (3) + 71 32 0.4159226948 11.3178319128 A1' A1 (1) + 72 242 0.4440161336 12.0822932461 E'' B2 (3) + 73 321 0.4440161336 12.0822932461 E'' A2 (4) + 74 151 0.4611683200 12.5490279668 E' B1 (2) + 75 33 0.4611683205 12.5490279803 E' A1 (1) + 76 34 0.4862665752 13.2319862135 E' A1 (1) + 77 152 0.4862665752 13.2319862136 E' B1 (2) + 78 243 0.5116994802 13.9240507425 A2'' B2 (3) + 79 153 0.5260627658 14.3148956122 A2' B1 (2) + 80 154 0.5564324647 15.1412971319 E' B1 (2) + 81 35 0.5564324647 15.1412971319 E' A1 (1) + 82 36 0.5889135563 16.0251525703 A1' A1 (1) + 83 244 0.6043015076 16.4438800138 E'' B2 (3) + 84 322 0.6043015077 16.4438800139 E'' A2 (4) + 85 37 0.6446486558 17.5417817323 A1' A1 (1) + 86 245 0.6485004059 17.6465931811 A2'' B2 (3) + 87 155 0.6679981065 18.1771525858 E' B1 (2) + 88 38 0.6679981073 18.1771526090 E' A1 (1) + 89 156 0.6936833902 18.8760846884 E' B1 (2) + 90 39 0.6936833902 18.8760846887 E' A1 (1) + 91 40 0.7114930733 19.3607108030 A1' A1 (1) + 92 246 0.7240341698 19.7019713898 A2'' B2 (3) + 93 247 0.7545000394 20.5309898461 A2'' B2 (3) + 94 41 0.7620216340 20.7356628405 A1' A1 (1) + 95 42 0.7620399468 20.7361611591 E' A1 (1) + 96 157 0.7620399468 20.7361611591 E' B1 (2) + 97 323 0.8179933915 22.2587317955 A1'' A2 (4) + 98 158 0.8404738660 22.8704566060 E' B1 (2) + 99 43 0.8404738660 22.8704566062 E' A1 (1) + 100 324 0.8464522842 23.0331376364 E'' A2 (4) + 101 248 0.8464522842 23.0331376364 E'' B2 (3) + 102 325 0.8696756343 23.6650771174 E'' A2 (4) + 103 249 0.8696756343 23.6650771175 E'' B2 (3) + 104 159 0.8891040441 24.1937510270 E' B1 (2) + 105 44 0.8891040442 24.1937510287 E' A1 (1) + 106 45 0.8928141000 24.2947067813 A1' A1 (1) + 107 160 0.9017052534 24.5366473654 A2' B1 (2) + 108 250 0.9171497259 24.9569128272 A2'' B2 (3) + 109 161 0.9443737532 25.6977162720 E' B1 (2) + 110 46 0.9443737533 25.6977162727 E' A1 (1) + 111 326 0.9782112787 26.6184821509 E'' A2 (4) + 112 251 0.9782112787 26.6184821509 E'' B2 (3) + 113 327 0.9940640866 27.0498589859 E'' A2 (4) + 114 252 0.9940640866 27.0498589859 E'' B2 (3) + 115 253 1.0677713334 29.0555351378 A2'' B2 (3) + 116 47 1.0783561733 29.3435632739 A1' A1 (1) + 117 162 1.0885881440 29.6219893511 E' B1 (2) + 118 48 1.0885881451 29.6219893823 E' A1 (1) + 119 163 1.1168456859 30.3909161577 E' B1 (2) + 120 49 1.1168456867 30.3909161806 E' A1 (1) + 121 328 1.1439831522 31.1293641582 E'' A2 (4) + 122 254 1.1439831522 31.1293641584 E'' B2 (3) + 123 164 1.1703141408 31.8458667848 A2' B1 (2) + 124 50 1.2005983492 32.6699419892 A1' A1 (1) + 125 165 1.2496871236 34.0057154516 E' B1 (2) + 126 51 1.2496871253 34.0057154966 E' A1 (1) + 127 52 1.2903105810 35.1111359254 A1' A1 (1) + 128 255 1.2942662781 35.2187759144 A2'' B2 (3) + 129 166 1.3326497584 36.2632435130 E' B1 (2) + 130 53 1.3326497594 36.2632435399 E' A1 (1) + 131 54 1.3600651711 37.0092548204 A1' A1 (1) + 132 256 1.4460592177 39.3492717928 E'' B2 (3) + 133 329 1.4460592177 39.3492717928 E'' A2 (4) + 134 167 1.4881039468 40.4933670350 E' B1 (2) + 135 55 1.4881039473 40.4933670487 E' A1 (1) + 136 257 1.4882832320 40.4982456331 A2'' B2 (3) + 137 56 1.5029808457 40.8981880351 A1' A1 (1) + 138 168 1.5645236425 42.5728526749 E' B1 (2) + 139 57 1.5645236425 42.5728526753 E' A1 (1) + 140 258 1.6134689406 43.9047219478 A2'' B2 (3) + 141 330 1.7172382716 46.7284289972 E'' A2 (4) + 142 259 1.7172382716 46.7284289972 E'' B2 (3) + 143 58 1.7539055646 47.7261967651 A1' A1 (1) + 144 169 1.7574934031 47.8238268139 E' B1 (2) + 145 59 1.7574934031 47.8238268150 E' A1 (1) + 146 331 1.7738966861 48.2701828385 A1'' A2 (4) + 147 260 1.8327884892 49.8727102705 E'' B2 (3) + 148 332 1.8327884892 49.8727102705 E'' A2 (4) + 149 333 1.8794997439 51.1437881309 E'' A2 (4) + 150 261 1.8794997439 51.1437881309 E'' B2 (3) + 151 170 1.8903260031 51.4383856217 E' B1 (2) + 152 60 1.8903260032 51.4383856235 E' A1 (1) + 153 61 1.9435926987 52.8878460975 A1' A1 (1) + 154 171 1.9551181983 53.2014708865 E' B1 (2) + 155 62 1.9551181984 53.2014708891 E' A1 (1) + 156 63 2.0420962178 55.5682631216 A1' A1 (1) + 157 172 2.1844857515 59.4428793165 A2' B1 (2) + 158 173 2.1890264005 59.5664366569 E' B1 (2) + 159 64 2.1890264006 59.5664366603 E' A1 (1) + 160 262 2.1933800927 59.6849066448 A2'' B2 (3) + 161 334 2.2205474062 60.4241668284 E'' A2 (4) + 162 263 2.2205474062 60.4241668285 E'' B2 (3) + 163 174 2.2940001736 62.4229182434 E' B1 (2) + 164 65 2.2940001736 62.4229182440 E' A1 (1) + 165 335 2.2948224210 62.4452927315 E'' A2 (4) + 166 264 2.2948224210 62.4452927315 E'' B2 (3) + 167 66 2.2971017362 62.5073160525 A1' A1 (1) + 168 265 2.3483206676 63.9010540328 A2'' B2 (3) + 169 175 2.3857830664 64.9204577293 A2' B1 (2) + 170 336 2.3860084652 64.9265911415 E'' A2 (4) + 171 266 2.3860084652 64.9265911415 E'' B2 (3) + 172 67 2.3978347247 65.2484000250 A1' A1 (1) + 173 176 2.4102238258 65.5855246049 E' B1 (2) + 174 68 2.4102238260 65.5855246091 E' A1 (1) + 175 267 2.4374712253 66.3269640368 A2'' B2 (3) + 176 337 2.5013146365 68.0642315776 E'' A2 (4) + 177 268 2.5013146365 68.0642315777 E'' B2 (3) + 178 69 2.5253488769 68.7182365087 E' A1 (1) + 179 177 2.5253488769 68.7182365091 E' B1 (2) + 180 70 2.5269025940 68.7605153001 A1' A1 (1) + 181 71 2.5437654498 69.2193769332 E' A1 (1) + 182 178 2.5437654498 69.2193769335 E' B1 (2) + 183 269 2.5497484608 69.3821829407 A2'' B2 (3) + 184 179 2.5901045950 70.4803291802 E' B1 (2) + 185 72 2.5901045952 70.4803291848 E' A1 (1) + 186 73 2.6288666811 71.5350991681 A1' A1 (1) + 187 338 2.7301202698 74.2903493905 E'' A2 (4) + 188 270 2.7301202698 74.2903493906 E'' B2 (3) + 189 180 2.7478484286 74.7727571150 A2' B1 (2) + 190 271 2.7708498557 75.3986577684 A2'' B2 (3) + 191 181 2.7915137864 75.9609519072 E' B1 (2) + 192 74 2.7915137868 75.9609519177 E' A1 (1) + 193 75 2.8082429443 76.4161754365 A1' A1 (1) + 194 339 2.8556013455 77.7048630513 A1'' A2 (4) + 195 182 2.8559762657 77.7150651481 A2' B1 (2) + 196 183 2.9035383529 79.0092953370 E' B1 (2) + 197 76 2.9035383530 79.0092953406 E' A1 (1) + 198 272 2.9193916142 79.4406845086 A2'' B2 (3) + 199 340 2.9224120441 79.5228745849 E'' A2 (4) + 200 273 2.9224120441 79.5228745849 E'' B2 (3) + 201 77 2.9266593409 79.6384494067 A1' A1 (1) + 202 184 2.9384230164 79.9585552900 A2' B1 (2) + 203 185 2.9832902053 81.1794535694 E' B1 (2) + 204 78 2.9832902053 81.1794535700 E' A1 (1) + 205 274 2.9833607543 81.1813733059 A2'' B2 (3) + 206 186 3.0794274544 83.7954811130 E' B1 (2) + 207 79 3.0794274545 83.7954811161 E' A1 (1) + 208 341 3.0999572185 84.3541243953 A1'' A2 (4) + 209 342 3.1201188730 84.9027509059 E'' A2 (4) + 210 275 3.1201188730 84.9027509059 E'' B2 (3) + 211 343 3.1704510662 86.2723595121 E'' A2 (4) + 212 276 3.1704510662 86.2723595121 E'' B2 (3) + 213 187 3.1750111328 86.3964452351 E' B1 (2) + 214 80 3.1750111328 86.3964452352 E' A1 (1) + 215 277 3.1869801620 86.7221390772 A2'' B2 (3) + 216 81 3.2221811463 87.6800065552 A1' A1 (1) + 217 344 3.2557044652 88.5922224391 A1'' A2 (4) + 218 345 3.3192537932 90.3214875690 E'' A2 (4) + 219 278 3.3192537932 90.3214875690 E'' B2 (3) + 220 82 3.3406955660 90.9049478678 A1' A1 (1) + 221 188 3.3474016114 91.0874286429 E' B1 (2) + 222 83 3.3474016115 91.0874286434 E' A1 (1) + 223 346 3.3638237123 91.5342967247 E'' A2 (4) + 224 279 3.3638237123 91.5342967247 E'' B2 (3) + 225 189 3.3754443209 91.8505095615 E' B1 (2) + 226 84 3.3754443209 91.8505095626 E' A1 (1) + 227 190 3.3834172655 92.0674644130 E' B1 (2) + 228 85 3.3834172661 92.0674644302 E' A1 (1) + 229 347 3.3941218692 92.3587514900 E'' A2 (4) + 230 280 3.3941218692 92.3587514900 E'' B2 (3) + 231 86 3.4612777037 94.1861546481 A1' A1 (1) + 232 191 3.4617822903 94.1998851480 A2' B1 (2) + 233 281 3.4839351616 94.8026954236 A2'' B2 (3) + 234 87 3.5292690151 96.0362922904 A1' A1 (1) + 235 348 3.5328250484 96.1330568765 E'' A2 (4) + 236 282 3.5328250484 96.1330568765 E'' B2 (3) + 237 192 3.6069220909 98.1493399095 E' B1 (2) + 238 88 3.6069220909 98.1493399099 E' A1 (1) + 239 193 3.7802922764 102.8669824978 E' B1 (2) + 240 89 3.7802922777 102.8669825326 E' A1 (1) + 241 283 3.7915231492 103.1725900837 A2'' B2 (3) + 242 90 3.8341887890 104.3335811656 A1' A1 (1) + 243 194 3.8689022178 105.2781815844 E' B1 (2) + 244 91 3.8689022181 105.2781815927 E' A1 (1) + 245 349 3.8727814672 105.3837413276 E'' A2 (4) + 246 284 3.8727814672 105.3837413276 E'' B2 (3) + 247 285 3.9160031051 106.5598618877 A2'' B2 (3) + 248 92 3.9931306082 108.6586079451 E' A1 (1) + 249 195 3.9931306082 108.6586079451 E' B1 (2) + 250 196 4.0509647855 110.2323559189 A2' B1 (2) + 251 197 4.0748105743 110.8812328188 E' B1 (2) + 252 93 4.0748105743 110.8812328189 E' A1 (1) + 253 350 4.0931612610 111.3805803918 E'' A2 (4) + 254 286 4.0931612610 111.3805803919 E'' B2 (3) + 255 287 4.1056136128 111.7194261098 A2'' B2 (3) + 256 94 4.1251262694 112.2503924903 A1' A1 (1) + 257 95 4.2860729555 116.6299744712 A1' A1 (1) + 258 351 4.6386843425 126.2250181147 E'' A2 (4) + 259 288 4.6386843425 126.2250181150 E'' B2 (3) + 260 96 4.6431130126 126.3455283561 E' A1 (1) + 261 198 4.6431130126 126.3455283562 E' B1 (2) + 262 289 4.6743664257 127.1959769620 A2'' B2 (3) + 263 199 4.6760893986 127.2428614378 E' B1 (2) + 264 97 4.6760893986 127.2428614386 E' A1 (1) + 265 352 4.6866987971 127.5315578469 E'' A2 (4) + 266 290 4.6866987971 127.5315578471 E'' B2 (3) + 267 200 4.7038168168 127.9973628464 A2' B1 (2) + 268 98 4.7765064732 129.9753489552 A1' A1 (1) + 269 291 4.9404932204 134.4376552047 A2'' B2 (3) + 270 99 4.9467845614 134.6088512988 A1' A1 (1) + 271 201 4.9830941974 135.5968867241 E' B1 (2) + 272 100 4.9830941980 135.5968867388 E' A1 (1) + 273 202 5.1127023165 139.1237029450 E' B1 (2) + 274 101 5.1127023167 139.1237029511 E' A1 (1) + 275 102 5.1183652914 139.2778003245 A1' A1 (1) + 276 103 5.3564922008 145.7575629555 A1' A1 (1) + 277 292 5.3952278968 146.8116148308 A2'' B2 (3) + 278 353 5.5053998623 149.8095464221 A1'' A2 (4) + 279 203 5.5055328024 149.8131639080 A2' B1 (2) + 280 104 5.5066721534 149.8441672235 A1' A1 (1) + 281 293 5.5072411685 149.8596509115 A2'' B2 (3) + 282 204 5.5245289646 150.3300757612 A2' B1 (2) + 283 354 5.5250087994 150.3431327282 E'' A2 (4) + 284 294 5.5250087994 150.3431327282 E'' B2 (3) + 285 105 5.5252615838 150.3500113421 E' A1 (1) + 286 205 5.5252615838 150.3500113421 E' B1 (2) + 287 295 5.5264234757 150.3816280274 A2'' B2 (3) + 288 355 5.6843008677 154.6776902728 E'' A2 (4) + 289 296 5.6843008677 154.6776902729 E'' B2 (3) + 290 206 5.8561662921 159.3543862288 E' B1 (2) + 291 106 5.8561662921 159.3543862290 E' A1 (1) + 292 356 5.9001487539 160.5512098604 A1'' A2 (4) + 293 357 5.9030388260 160.6298527184 E'' A2 (4) + 294 297 5.9030388260 160.6298527184 E'' B2 (3) + 295 107 5.9249517408 161.2261334456 A1' A1 (1) + 296 108 5.9252146035 161.2332863032 E' A1 (1) + 297 207 5.9252146035 161.2332863032 E' B1 (2) + 298 358 5.9731588061 162.5379143813 E'' A2 (4) + 299 298 5.9731588061 162.5379143813 E'' B2 (3) + 300 208 6.1782406793 168.1184758610 E' B1 (2) + 301 109 6.1782406793 168.1184758611 E' A1 (1) + 302 110 6.4177155239 174.6349176718 A1' A1 (1) + 303 359 6.7350332882 183.2695730176 E'' A2 (4) + 304 299 6.7350332882 183.2695730176 E'' B2 (3) + 305 209 6.7390286654 183.3782927587 E' B1 (2) + 306 111 6.7390286654 183.3782927587 E' A1 (1) + 307 300 6.7424331702 183.4709340420 E'' B2 (3) + 308 360 6.7424331702 183.4709340420 E'' A2 (4) + 309 361 6.7526738059 183.7495959072 A1'' A2 (4) + 310 301 6.7618970849 184.0005740892 E'' B2 (3) + 311 362 6.7618970849 184.0005740893 E'' A2 (4) + 312 210 6.7693482407 184.2033303465 E' B1 (2) + 313 112 6.7693482407 184.2033303466 E' A1 (1) + 314 113 6.7815813943 184.5362113789 A1' A1 (1) + 315 302 6.8076714221 185.2461571267 A2'' B2 (3) + 316 211 6.8346387641 185.9799758105 A2' B1 (2) + 317 212 6.8419184599 186.1780664028 E' B1 (2) + 318 114 6.8419184599 186.1780664031 E' A1 (1) + 319 213 6.8642830221 186.7866370796 E' B1 (2) + 320 115 6.8642830221 186.7866370796 E' A1 (1) + 321 116 6.9608021065 189.4130548921 A1' A1 (1) + 322 363 6.9706853629 189.6819919718 E'' A2 (4) + 323 303 6.9706853629 189.6819919718 E'' B2 (3) + 324 304 6.9766626953 189.8446434539 A2'' B2 (3) + 325 214 7.0203046799 191.0322022301 E' B1 (2) + 326 117 7.0203046800 191.0322022313 E' A1 (1) + 327 118 7.0899139370 192.9263664138 A1' A1 (1) + 328 364 7.2675474759 197.7600207436 E'' A2 (4) + 329 305 7.2675474759 197.7600207437 E'' B2 (3) + 330 215 7.2717399198 197.8741029417 E' B1 (2) + 331 119 7.2717399198 197.8741029418 E' A1 (1) + 332 306 7.2871616614 198.2937498673 A2'' B2 (3) + 333 365 7.2893052199 198.3520790584 E'' A2 (4) + 334 307 7.2893052199 198.3520790585 E'' B2 (3) + 335 216 7.2978694509 198.5851236322 E' B1 (2) + 336 120 7.2978694509 198.5851236324 E' A1 (1) + 337 217 7.2994793428 198.6289310163 A2' B1 (2) + 338 121 7.4612441892 203.0307762720 A1' A1 (1) + 339 308 7.5021711558 204.1444556530 A2'' B2 (3) + 340 218 7.5114351631 204.3965421066 E' B1 (2) + 341 122 7.5114351631 204.3965421072 E' A1 (1) + 342 123 7.5366885904 205.0837228001 A1' A1 (1) + 343 124 8.0462673363 218.9500654256 A1' A1 (1) + 344 219 8.2006318587 223.1505376289 E' B1 (2) + 345 125 8.2006318588 223.1505376325 E' A1 (1) + 346 126 8.2236264777 223.7762530233 A1' A1 (1) + 347 309 8.3526567102 227.2873441507 A2'' B2 (3) + 348 366 8.9664234003 243.9887848726 A1'' A2 (4) + 349 220 9.0703807791 246.8176089649 E' B1 (2) + 350 127 9.0703807791 246.8176089650 E' A1 (1) + 351 310 9.0987577052 247.5897843787 A2'' B2 (3) + 352 367 9.1432196660 248.7996558409 E'' A2 (4) + 353 311 9.1432196660 248.7996558409 E'' B2 (3) + 354 221 9.2297543600 251.1543845766 E' B1 (2) + 355 128 9.2297543600 251.1543845786 E' A1 (1) + 356 129 9.4609599472 257.4458084565 A1' A1 (1) + 357 368 9.6377824453 262.2573932446 E'' A2 (4) + 358 312 9.6377824453 262.2573932446 E'' B2 (3) + 359 222 9.8565708861 268.2109293918 A2' B1 (2) + 360 223 9.9812693317 271.6041466033 E' B1 (2) + 361 130 9.9812693318 271.6041466049 E' A1 (1) + 362 131 10.1916412144 277.3286565612 A1' A1 (1) + 363 313 10.2988438745 280.2457892449 A2'' B2 (3) + 364 132 14.6630522263 399.0019359449 A1' A1 (1) + 365 133 14.8387963369 403.7841763193 A1' A1 (1) + 366 224 14.8962537012 405.3476706872 E' B1 (2) + 367 134 14.8962537013 405.3476706895 E' A1 (1) + 368 314 15.0539022493 409.6375057730 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 31.63/ 6.67 seconds. +--executable xvscf finished with status 0 in 6.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50218413 AO integrals were read. + 58764848 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99181959 AO integrals were read. + 116395555 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191071026 AO integrals were read. + 227969180 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145972189 AO integrals were read. + 175747503 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3562176 1 185 1.9551182 2 + 2 -31.9406068 1 186 2.1844858 2 + 3 -27.4147993 1 187 2.1890264 2 + 4 -20.6807216 1 188 2.2940002 2 + 5 -20.6580220 1 189 2.3857831 2 + 6 -20.6580220 1 190 2.4102238 2 + 7 -11.4023390 1 191 2.5253489 2 + 8 -11.3878647 1 192 2.5437654 2 + 9 -11.3878624 1 193 2.5901046 2 + 10 -4.1344551 1 194 2.7478484 2 + 11 -2.7112641 1 195 2.7915138 2 + 12 -1.5280982 1 196 2.8559763 2 + 13 -1.5064287 1 197 2.9035384 2 + 14 -1.5062133 1 198 2.9384230 2 + 15 -0.8661885 1 199 2.9832902 2 + 16 -0.8077024 1 200 3.0794275 2 + 17 -0.8068401 1 201 3.1750111 2 + 18 -0.7321981 1 202 3.3474016 2 + 19 -0.6698483 1 203 3.3754443 2 + 20 -0.6492172 1 204 3.3834173 2 + 21 -0.6255563 1 205 3.4617823 2 + 22 -0.6082501 1 206 3.6069221 2 + 23 -0.3497074 1 207 3.7802923 2 + 24 -27.4147993 2 208 3.8689022 2 + 25 -20.6580220 2 209 3.9931306 2 + 26 -11.3878624 2 210 4.0509648 2 + 27 -2.7112641 2 211 4.0748106 2 + 28 -1.5062133 2 212 4.6431130 2 + 29 -0.8077024 2 213 4.6760894 2 + 30 -0.6698483 2 214 4.7038168 2 + 31 -0.6492172 2 215 4.9830942 2 + 32 -0.6378702 2 216 5.1127023 2 + 33 -0.6255563 2 217 5.5055328 2 + 34 -0.3497074 2 218 5.5245290 2 + 35 -27.4252951 3 219 5.5252616 2 + 36 -20.6807219 3 220 5.8561663 2 + 37 -11.4023395 3 221 5.9252146 2 + 38 -2.7230088 3 222 6.1782407 2 + 39 -1.5279388 3 223 6.7390287 2 + 40 -0.8262548 3 224 6.7693482 2 + 41 -0.6742863 3 225 6.8346388 2 + 42 -0.6702757 3 226 6.8419185 2 + 43 -0.6310486 3 227 6.8642830 2 + 44 -0.6033831 3 228 7.0203047 2 + 45 -0.4816986 3 229 7.2717399 2 + 46 -0.6742863 4 230 7.2978695 2 + 47 -0.6310486 4 231 7.2994793 2 + 48 -0.4816986 4 232 7.5114352 2 + 49 0.0698505 1 233 8.2006319 2 + 50 0.1025832 1 234 9.0703808 2 + 51 0.1328847 1 235 9.2297544 2 + 52 0.1487664 1 236 9.8565709 2 + 53 0.2533511 1 237 9.9812693 2 + 54 0.3279868 1 238 14.8962537 2 + 55 0.3299979 1 239 0.0947693 3 + 56 0.3476394 1 240 0.0993187 3 + 57 0.4159227 1 241 0.1462869 3 + 58 0.4611683 1 242 0.2125393 3 + 59 0.4862666 1 243 0.3915922 3 + 60 0.5564325 1 244 0.4085695 3 + 61 0.5889136 1 245 0.4440161 3 + 62 0.6446487 1 246 0.5116995 3 + 63 0.6679981 1 247 0.6043015 3 + 64 0.6936834 1 248 0.6485004 3 + 65 0.7114931 1 249 0.7240342 3 + 66 0.7620216 1 250 0.7545000 3 + 67 0.7620399 1 251 0.8464523 3 + 68 0.8404739 1 252 0.8696756 3 + 69 0.8891040 1 253 0.9171497 3 + 70 0.8928141 1 254 0.9782113 3 + 71 0.9443738 1 255 0.9940641 3 + 72 1.0783562 1 256 1.0677713 3 + 73 1.0885881 1 257 1.1439832 3 + 74 1.1168457 1 258 1.2942663 3 + 75 1.2005983 1 259 1.4460592 3 + 76 1.2496871 1 260 1.4882832 3 + 77 1.2903106 1 261 1.6134689 3 + 78 1.3326498 1 262 1.7172383 3 + 79 1.3600652 1 263 1.8327885 3 + 80 1.4881039 1 264 1.8794997 3 + 81 1.5029808 1 265 2.1933801 3 + 82 1.5645236 1 266 2.2205474 3 + 83 1.7539056 1 267 2.2948224 3 + 84 1.7574934 1 268 2.3483207 3 + 85 1.8903260 1 269 2.3860085 3 + 86 1.9435927 1 270 2.4374712 3 + 87 1.9551182 1 271 2.5013146 3 + 88 2.0420962 1 272 2.5497485 3 + 89 2.1890264 1 273 2.7301203 3 + 90 2.2940002 1 274 2.7708499 3 + 91 2.2971017 1 275 2.9193916 3 + 92 2.3978347 1 276 2.9224120 3 + 93 2.4102238 1 277 2.9833608 3 + 94 2.5253489 1 278 3.1201189 3 + 95 2.5269026 1 279 3.1704511 3 + 96 2.5437654 1 280 3.1869802 3 + 97 2.5901046 1 281 3.3192538 3 + 98 2.6288667 1 282 3.3638237 3 + 99 2.7915138 1 283 3.3941219 3 + 100 2.8082429 1 284 3.4839352 3 + 101 2.9035384 1 285 3.5328250 3 + 102 2.9266593 1 286 3.7915231 3 + 103 2.9832902 1 287 3.8727815 3 + 104 3.0794275 1 288 3.9160031 3 + 105 3.1750111 1 289 4.0931613 3 + 106 3.2221811 1 290 4.1056136 3 + 107 3.3406956 1 291 4.6386843 3 + 108 3.3474016 1 292 4.6743664 3 + 109 3.3754443 1 293 4.6866988 3 + 110 3.3834173 1 294 4.9404932 3 + 111 3.4612777 1 295 5.3952279 3 + 112 3.5292690 1 296 5.5072412 3 + 113 3.6069221 1 297 5.5250088 3 + 114 3.7802923 1 298 5.5264235 3 + 115 3.8341888 1 299 5.6843009 3 + 116 3.8689022 1 300 5.9030388 3 + 117 3.9931306 1 301 5.9731588 3 + 118 4.0748106 1 302 6.7350333 3 + 119 4.1251263 1 303 6.7424332 3 + 120 4.2860730 1 304 6.7618971 3 + 121 4.6431130 1 305 6.8076714 3 + 122 4.6760894 1 306 6.9706854 3 + 123 4.7765065 1 307 6.9766627 3 + 124 4.9467846 1 308 7.2675475 3 + 125 4.9830942 1 309 7.2871617 3 + 126 5.1127023 1 310 7.2893052 3 + 127 5.1183653 1 311 7.5021712 3 + 128 5.3564922 1 312 8.3526567 3 + 129 5.5066722 1 313 9.0987577 3 + 130 5.5252616 1 314 9.1432197 3 + 131 5.8561663 1 315 9.6377824 3 + 132 5.9249517 1 316 10.2988439 3 + 133 5.9252146 1 317 15.0539022 3 + 134 6.1782407 1 318 0.0947693 4 + 135 6.4177155 1 319 0.2125393 4 + 136 6.7390287 1 320 0.4085695 4 + 137 6.7693482 1 321 0.4440161 4 + 138 6.7815814 1 322 0.6043015 4 + 139 6.8419185 1 323 0.8179934 4 + 140 6.8642830 1 324 0.8464523 4 + 141 6.9608021 1 325 0.8696756 4 + 142 7.0203047 1 326 0.9782113 4 + 143 7.0899139 1 327 0.9940641 4 + 144 7.2717399 1 328 1.1439832 4 + 145 7.2978695 1 329 1.4460592 4 + 146 7.4612442 1 330 1.7172383 4 + 147 7.5114352 1 331 1.7738967 4 + 148 7.5366886 1 332 1.8327885 4 + 149 8.0462673 1 333 1.8794997 4 + 150 8.2006319 1 334 2.2205474 4 + 151 8.2236265 1 335 2.2948224 4 + 152 9.0703808 1 336 2.3860085 4 + 153 9.2297544 1 337 2.5013146 4 + 154 9.4609599 1 338 2.7301203 4 + 155 9.9812693 1 339 2.8556013 4 + 156 10.1916412 1 340 2.9224120 4 + 157 14.6630522 1 341 3.0999572 4 + 158 14.8387963 1 342 3.1201189 4 + 159 14.8962537 1 343 3.1704511 4 + 160 0.1025832 2 344 3.2557045 4 + 161 0.1328847 2 345 3.3192538 4 + 162 0.1388626 2 346 3.3638237 4 + 163 0.1487664 2 347 3.3941219 4 + 164 0.3299979 2 348 3.5328250 4 + 165 0.4611683 2 349 3.8727815 4 + 166 0.4862666 2 350 4.0931613 4 + 167 0.5260628 2 351 4.6386843 4 + 168 0.5564325 2 352 4.6866988 4 + 169 0.6679981 2 353 5.5053999 4 + 170 0.6936834 2 354 5.5250088 4 + 171 0.7620399 2 355 5.6843009 4 + 172 0.8404739 2 356 5.9001488 4 + 173 0.8891040 2 357 5.9030388 4 + 174 0.9017053 2 358 5.9731588 4 + 175 0.9443738 2 359 6.7350333 4 + 176 1.0885881 2 360 6.7424332 4 + 177 1.1168457 2 361 6.7526738 4 + 178 1.1703141 2 362 6.7618971 4 + 179 1.2496871 2 363 6.9706854 4 + 180 1.3326498 2 364 7.2675475 4 + 181 1.4881039 2 365 7.2893052 4 + 182 1.5645236 2 366 8.9664234 4 + 183 1.7574934 2 367 9.1432197 4 + 184 1.8903260 2 368 9.6377824 4 +------------------------------------------------------------------------ + -261.35621757600046 -31.940606768423933 -27.414799280212797 -20.680721603275689 -20.658022014222599 -20.658021990472452 -11.402338957209823 -11.387864721530244 -11.387862387155341 -4.1344550942769800 -2.7112640804254289 -1.5280982367004510 -1.5064286928274950 -1.5062132656406821 -0.86618852377663980 -0.80770242778952395 -0.80684006581681789 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0.69368339018116942 0.76203994682178811 0.84047386602296681 0.88910404411861432 0.90170525344838071 0.94437375322818173 1.0885881440011700 1.1168456858999536 1.1703141408399549 1.2496871236470617 1.3326497583718295 1.4881039467839405 1.5645236425174698 1.7574934030711664 1.8903260031136686 1.9551181983100283 2.1844857515211067 2.1890264005051581 2.2940001735960198 2.3857830664108572 2.4102238258456303 2.5253488769381485 2.5437654497757221 2.5901045949837176 2.7478484285740925 2.7915137863677200 2.8559762657292556 2.9035383528878422 2.9384230163779077 2.9832902052823580 3.0794274543589975 3.1750111328436708 3.3474016114499485 3.3754443209052920 3.3834172654724508 3.4617822902730788 3.6069220909042974 3.7802922764233746 3.8689022177546279 3.9931306081671534 4.0509647855276283 4.0748105742672607 4.6431130126291489 4.6760893985922776 4.7038168168393701 4.9830941974105833 5.1127023165234169 5.5055328024240975 5.5245289646392308 5.5252615838013845 5.8561662921110882 5.9252146035018516 6.1782406792651594 6.7390286654321274 6.7693482407243240 6.8346387641020563 6.8419184598621072 6.8642830220666839 7.0203046799180138 7.2717399197596659 7.2978694509236801 7.2994793427623961 7.5114351630714733 8.2006318586846607 9.0703807791287296 9.2297543599553045 9.8565708861323280 9.9812693316912142 14.896253701205893 9.4769265845113249E-002 9.9318651668615976E-002 0.14628690398729349 0.21253930491293954 0.39159224629111949 0.40856951240291789 0.44401613356142239 0.51169948024535439 0.60430150764883828 0.64850040594060110 0.72403416982645030 0.75450003935057974 0.84645228424648566 0.86967563425979744 0.91714972591883737 0.97821127870043101 0.99406408664792933 1.0677713334411598 1.1439831522286694 1.2942662780735716 1.4460592177306113 1.4882832319750441 1.6134689406413247 1.7172382715835020 1.8327884891905299 1.8794997438792704 2.1933800927156017 2.2205474062181927 2.2948224209544055 2.3483206676234625 2.3860084651754021 2.4374712252513269 2.5013146364964931 2.5497484608124981 2.7301202698335496 2.7708498557391064 2.9193916141952294 2.9224120441054895 2.9833607543040528 3.1201188729661586 3.1704510661561982 3.1869801620304479 3.3192537932126625 3.3638237122726995 3.3941218692305934 3.4839351616211847 3.5328250483781272 3.7915231492292283 3.8727814671713765 3.9160031050731021 4.0931612610306845 4.1056136127864553 4.6386843424865960 4.6743664257082491 4.6866987970592184 4.9404932203728276 5.3952278968236751 5.5072411684690934 5.5250087993764527 5.5264234756752062 5.6843008677347466 5.9030388259651598 5.9731588060793737 6.7350332882246340 6.7424331701560050 6.7618970849253746 6.8076714220514507 6.9706853629431658 6.9766626952871214 7.2675474758719290 7.2871616614434274 7.2893052199060007 7.5021711558039463 8.3526567102307254 9.0987577051547550 9.1432196659604319 9.6377824452895755 10.298843874466895 15.053902249344441 9.4769265845310521E-002 0.21253930491288101 0.40856951239803901 0.44401613356187958 0.60430150765044399 0.81799339152597272 0.84645228424602725 0.86967563425701422 0.97821127870040303 0.99406408664664403 1.1439831522202952 1.4460592177312996 1.7172382715813514 1.7738966861382643 1.8327884891905406 1.8794997438778265 2.2205474062159642 2.2948224209540675 2.3860084651751512 2.5013146364904464 2.7301202698330802 2.8556013455478828 2.9224120441051618 3.0999572184685253 3.1201188729660272 3.1704510661559069 3.2557044651781162 3.3192537932120660 3.3638237122725245 3.3941218692305171 3.5328250483773385 3.8727814671710297 4.0931612610270474 4.6386843424773936 4.6866987970517684 5.5053998622525064 5.5250087993763275 5.6843008677306219 5.9001487539354613 5.9030388259650914 5.9731588060782501 6.7350332882238355 6.7424331701560547 6.7526738058909919 6.7618970849255691 6.9706853629408183 7.2675474758706891 7.2893052199045023 8.9664234003093988 9.1432196659601299 9.6377824452892877 + @CHECKOUT-I, Total execution time (CPU/WALL): 2038.88/ 340.67 seconds. +--executable xvtran finished with status 0 in 340.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330703334 + PPPH 198319267 + PPHH 29774343 + PHPH 15295965 + PHHH 4603076 + HHHH 181101 + + TOTAL 578877086 + @CHECKOUT-I, Total execution time (CPU/WALL): 83.29/ 78.73 seconds. +--executable xintprc finished with status 0 in 79.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.17/ 13.30 seconds. +--executable xfillfc finished with status 0 in 13.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00161 2.00137 2.00137 2.00033 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98057 1.98034 1.98034 1.98034 1.98025 + 1.96151 1.96098 1.96097 1.96097 1.96052 1.95407 1.93834 1.93834 + 1.93779 1.93758 1.93758 1.93675 1.93675 1.93554 1.93110 1.93110 + 1.93107 1.93107 1.92773 1.91646 1.89819 1.89819 1.87869 1.87869 + 0.11645 0.11645 0.10550 0.10550 0.07761 0.07572 0.07368 0.07343 + 0.07343 0.06252 0.06252 0.02728 0.02599 0.02599 0.02561 0.02370 + 0.02232 0.02232 0.01957 0.01782 0.01782 0.01545 0.01287 0.01287 + 0.01242 0.01238 0.01210 0.01156 0.01156 0.01034 0.00945 0.00945 + 0.00928 0.00913 0.00913 0.00891 0.00888 0.00888 0.00882 0.00882 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00799 0.00799 0.00757 + 0.00714 0.00714 0.00710 0.00699 0.00699 0.00690 0.00690 0.00667 + 0.00667 0.00622 0.00622 0.00558 0.00555 0.00555 0.00550 0.00539 + 0.00539 0.00456 0.00446 0.00446 0.00430 0.00400 0.00400 0.00342 + 0.00342 0.00325 0.00313 0.00313 0.00312 0.00299 0.00275 0.00275 + 0.00259 0.00259 0.00246 0.00241 0.00240 0.00240 0.00222 0.00222 + 0.00222 0.00222 0.00221 0.00181 0.00170 0.00170 0.00169 0.00165 + 0.00165 0.00149 0.00149 0.00145 0.00143 0.00143 0.00139 0.00138 + 0.00138 0.00138 0.00117 0.00116 0.00112 0.00109 0.00109 0.00104 + 0.00104 0.00093 0.00093 0.00089 0.00089 0.00089 0.00086 0.00086 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00051 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2492.92/ 400.67 seconds. +--executable xdens finished with status 0 in 401.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 153.95/ 130.56 seconds. +--executable xanti finished with status 0 in 130.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2400.70/ 78.65 seconds. +--executable xbcktrn finished with status 0 in 78.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000002 + C #2 y -2.6923206279 + C #2 z -0.0000000000 + C #3 x -2.3094829987 + C #3 z -1.3333806312 + C #4 z 1.3333806311 + O #5 y 3.3238061049 + O #5 z -0.0000000000 + O #6 x 2.8148479544 + O #6 z 1.6251532243 + O #7 z -1.6251532244 + + + FE#1 0.0000000000 0.0000000000 0.0000000002 + C #2 1 0.0000000000 -1.3461603140 -0.0000000000 + C #2 2 0.0000000000 1.3461603140 -0.0000000000 + C #3 1 -1.1547414993 0.0000000000 -0.6666903156 + C #3 2 1.1547414993 0.0000000000 -0.6666903156 + C #4 0.0000000000 0.0000000000 1.3333806311 + O #5 1 0.0000000000 1.6619030525 -0.0000000000 + O #5 2 0.0000000000 -1.6619030525 -0.0000000000 + O #6 1 1.4074239772 0.0000000000 0.8125766121 + O #6 2 -1.4074239772 0.0000000000 0.8125766121 + O #7 0.0000000000 0.0000000000 -1.6251532244 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000045 + C #2 y -17.3508698674 + C #2 z -0.0000000010 + C #3 x -17.8950310570 + C #3 z -10.3317009873 + C #4 z 10.3317009888 + O #5 y -119.1812347727 + O #5 z 0.0000000000 + O #6 x -100.9493368085 + O #6 z -58.2831267834 + O #7 z 58.2831267873 + + + FE#1 0.0000000000 0.0000000000 -0.0000000045 + C #2 1 0.0000000000 -8.6754349337 -0.0000000005 + C #2 2 0.0000000000 8.6754349337 -0.0000000005 + C #3 1 -8.9475155285 0.0000000000 -5.1658504936 + C #3 2 8.9475155285 0.0000000000 -5.1658504936 + C #4 0.0000000000 0.0000000000 10.3317009888 + O #5 1 0.0000000000 -59.5906173864 0.0000000000 + O #5 2 0.0000000000 59.5906173864 0.0000000000 + O #6 1 -50.4746684043 0.0000000000 -29.1415633917 + O #6 2 50.4746684043 0.0000000000 -29.1415633917 + O #7 0.0000000000 0.0000000000 58.2831267873 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000001 + C #2 y -0.9446285814 + C #2 z 0.0000000001 + C #3 x -0.7807120040 + C #3 z -0.4507442859 + C #4 z 0.4507442861 + O #5 y 1.4724915267 + O #5 z -0.0000000000 + O #6 x 1.2262677524 + O #6 z 0.7079860171 + O #7 z -0.7079860173 + + + FE#1 0.0000000000 0.0000000000 -0.0000000001 + C #2 1 0.0000000000 -0.4723142907 0.0000000000 + C #2 2 0.0000000000 0.4723142907 0.0000000000 + C #3 1 -0.3903560020 0.0000000000 -0.2253721429 + C #3 2 0.3903560020 0.0000000000 -0.2253721429 + C #4 0.0000000000 0.0000000000 0.4507442861 + O #5 1 0.0000000000 0.7362457633 -0.0000000000 + O #5 2 0.0000000000 -0.7362457633 -0.0000000000 + O #6 1 0.6131338762 0.0000000000 0.3539930085 + O #6 2 -0.6131338762 0.0000000000 0.3539930085 + O #7 0.0000000000 0.0000000000 -0.7079860173 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.70 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000043 + C #2 y 2.1359476489 + C #2 z 0.0000000009 + C #3 x 4.7232397463 + C #3 z 2.7269637288 + C #4 z -2.7269637304 + O #5 y 68.3410123305 + O #5 z -0.0000000000 + O #6 x 57.4615514231 + O #6 z 33.1754421846 + O #7 z -33.1754421882 + + + FE#1 0.0000000000 0.0000000000 0.0000000043 + C #2 1 0.0000000000 1.0679738244 0.0000000005 + C #2 2 0.0000000000 -1.0679738244 0.0000000005 + C #3 1 2.3616198732 0.0000000000 1.3634818644 + C #3 2 -2.3616198732 0.0000000000 1.3634818644 + C #4 0.0000000000 0.0000000000 -2.7269637304 + O #5 1 0.0000000000 34.1705061652 -0.0000000000 + O #5 2 0.0000000000 -34.1705061652 -0.0000000000 + O #6 1 28.7307757116 0.0000000000 16.5877210923 + O #6 2 -28.7307757116 0.0000000000 16.5877210923 + O #7 0.0000000000 0.0000000000 -33.1754421882 + + + Evaluation of 2e integral derivatives required 8646.29 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y -0.0000154999 + C #2 z 0.0000000000 + C #3 x -0.0000888682 + C #3 z -0.0000513081 + C #4 z 0.0000513081 + O #5 y 0.0001432192 + O #5 z 0.0000000000 + O #6 x 0.0000765999 + O #6 z 0.0000442250 + O #7 z -0.0000442250 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.0000077500 0.0000000000 + C #2 2 0.0000000000 0.0000077500 0.0000000000 + C #3 1 -0.0000444341 0.0000000000 -0.0000256540 + C #3 2 0.0000444341 0.0000000000 -0.0000256540 + C #4 0.0000000000 0.0000000000 0.0000513081 + O #5 1 0.0000000000 0.0000716096 0.0000000000 + O #5 2 0.0000000000 -0.0000716096 0.0000000000 + O #6 1 0.0000382999 0.0000000000 0.0000221125 + O #6 2 -0.0000382999 0.0000000000 0.0000221125 + O #7 0.0000000000 0.0000000000 -0.0000442250 + + + Molecular gradient norm 0.209E-03 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8649.96/ 594.90 seconds. +--executable xvdint finished with status 0 in 595.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 10. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000692 + 0.000000000000000 -0.000007749974629 0.000000000000100 + 0.000000000000000 0.000007749974629 0.000000000000100 + -0.000044434087363 0.000000000000000 -0.000025654032468 + 0.000044434087363 0.000000000000000 -0.000025654032468 + 0.000000000000000 0.000000000000000 0.000051308064246 + 0.000000000000000 0.000071609578122 0.000000000000005 + 0.000000000000000 -0.000071609578122 0.000000000000005 + 0.000038299947543 0.000000000000000 0.000022112485069 + -0.000038299947543 0.000000000000000 0.000022112485069 + 0.000000000000000 0.000000000000000 -0.000044224970860 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.423156543105084 0.000007749974629 + [rFeCE] 3.430129343392703 0.000051308064538 + [a90 ] 1.570796326794897 0.000000000000113 + [rFeCE] 3.430129343392703 0.000051308064538 + [a120 ] 2.094395102393195 0.000000000000041 + [dn90 ] -1.570796326794897 0.000000000000372 + [rFeCE] 3.430129343392703 0.000051308064538 + [a120 ] 2.094395102393195 0.000000000000041 + [d90 ] 1.570796326794897 -0.000000000000125 + [rFeCA] 3.423156543105084 0.000007749974629 + [a90 ] 1.570796326794897 0.000000000000113 + [dn90 ] -1.570796326794897 0.000000000000372 + [rFeOA] 5.588460019147031 -0.000071609578122 + [a90 ] 1.570796326794897 0.000000000000113 + [d90 ] 1.570796326794897 -0.000000000000125 + [rFeOA] 5.588460019147031 -0.000071609578122 + [a90 ] 1.570796326794897 0.000000000000113 + [dn90 ] -1.570796326794897 0.000000000000372 + [rFeOE] 5.600527687381677 -0.000044224970333 + [a90 ] 1.570796326794897 0.000000000000113 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.600527687381677 -0.000044224970333 + [a90 ] 1.570796326794897 0.000000000000113 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.600527687381677 -0.000044224970333 + [a90 ] 1.570796326794897 0.000000000000113 + [d0 ] -0.000000000000000 0.000000000000000 + 9 -1 0 **** + Hessian from cycle 9 read. + BFGS update using last two gradients and previous step. + Optimization cycle 10. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.285737 0.112113 -1.154921 -0.137732 + rFeCE 0.112113 1.394566 -0.193791 -1.273269 + rFeOA -1.154921 -0.193791 1.293676 0.238081 + rFeOE -0.137732 -1.273269 0.238081 1.374870 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.250745 0.658029 0.587791 0.398278 + rFeCE -0.643117 0.284797 -0.428689 0.567025 + rFeOA 0.273395 0.654446 -0.553245 -0.436892 + rFeOE -0.669912 0.239976 0.405767 -0.573570 + The eigenvalues of the Hessian matrix: + 0.10692 0.13540 2.19594 2.91060 + Gradients along Hessian eigenvectors: + -0.00003 -0.00005 -0.00001 0.00014 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00034. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000077500 0.0001151729 1.8114564231 1.8115715960 + rFeCE 0.0000513081 -0.0000319611 1.8151462700 1.8151143089 + rFeOA -0.0000716096 0.0001311388 2.9572856716 2.9574168104 + rFeOE -0.0000442250 -0.0000216985 2.9636716066 2.9636499081 +-------------------------------------------------------------------------- + Minimum force: 0.000007750 / RMS force: 0.000049438 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0268181813 0.0268181813 0.0312139391 + Rotational constants (in MHz): + 803.9889631318 803.9889631318 935.7704839112 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.42337419 0.00000000 + C 6 -2.97052684 0.00000000 -1.71503447 + C 6 -0.00000000 0.00000000 3.43006895 + C 6 2.97052684 -0.00000000 -1.71503447 + C 6 -0.00000000 3.42337419 0.00000000 + O 8 -0.00000000 -5.58870784 0.00000000 + O 8 -0.00000000 5.58870784 0.00000000 + O 8 -4.85016374 -0.00000000 -2.80024334 + O 8 -0.00000000 -0.00000000 5.60048668 + O 8 4.85016374 -0.00000000 -2.80024334 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.81157 0.00000 + C [ 3] 1.81511 2.56446 0.00000 + C [ 4] 1.81511 2.56446 3.14387 0.00000 + C [ 5] 1.81511 2.56446 3.14387 3.14387 0.00000 + C [ 6] 1.81157 3.62314 2.56446 2.56446 2.56446 + O [ 7] 2.95742 1.14585 3.47001 3.47001 3.47001 + O [ 8] 2.95742 4.76899 3.47001 3.47001 3.47001 + O [ 9] 2.96365 3.47347 1.14854 4.17818 4.17818 + O [10] 2.96365 3.47347 4.17818 1.14854 4.17818 + O [11] 2.96365 3.47347 4.17818 4.17818 1.14854 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76899 0.00000 + O [ 8] 1.14585 5.91483 0.00000 + O [ 9] 3.47347 4.18683 4.18683 0.00000 + O [10] 3.47347 4.18683 4.18683 5.13319 0.00000 + O [11] 3.47347 4.18683 4.18683 5.13319 5.13319 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0268181813 0.0312139391 0.0268181813 + Rotational constants (in MHz): + 803.9889631318 935.7704839112 803.9889631318 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.89/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4395.65/ 199.53 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4397.11/ 199.76 seconds. +--executable xvmol finished with status 0 in 199.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.00/ 0.16 seconds. +--executable xvmol2ja finished with status 0 in 0.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.142084547891272 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.142155969864916 0.4594981421D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.142191682037492 0.2453470085D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 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0.1493802582D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.142227395983127 0.1295838370D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.142227395979035 0.4504244222D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.142227395980854 0.1795588309D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.142227395935379 0.1220000845D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.142227395964483 0.7618380060D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.142227395951750 0.4492134043D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.142227395996315 0.1776989533D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.142227395978580 0.3257144954D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.142227395973578 0.1421952023D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.142227395992222 0.1256606241D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000455 + E(SCF)= -1826.142227395967666 0.7180075201D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3562210096 -7111.8643338675 A1' A1 (1) + 2 2 -31.9406085523 -869.1481453469 A1' A1 (1) + 3 225 -27.4252948190 -746.2802121781 A2'' B2 (3) + 4 3 -27.4148023763 -745.9946982954 E' A1 (1) + 5 135 -27.4148023763 -745.9946982954 E' B1 (2) + 6 226 -20.6807377098 -562.7514828152 E B2 (3) + 7 4 -20.6807374520 -562.7514758006 E A1 (1) + 8 5 -20.6580159743 -562.1331929613 A1 (1) + 9 6 -20.6580159506 -562.1331923152 A1 (1) + 10 136 -20.6580159506 -562.1331923152 B1 (2) + 11 227 -11.4023592183 -310.2739683530 E B2 (3) + 12 7 -11.4023586956 -310.2739541305 E A1 (1) + 13 8 -11.3878611862 -309.8794568444 A1 (1) + 14 9 -11.3878588509 -309.8793932982 A1 (1) + 15 137 -11.3878588509 -309.8793932982 B1 (2) + 16 10 -4.1344572304 -112.5043008477 A1' A1 (1) + 17 228 -2.7230041159 -74.0967089973 A2'' B2 (3) + 18 11 -2.7112687490 -73.7773734286 E' A1 (1) + 19 138 -2.7112687490 -73.7773734286 E' B1 (2) + 20 12 -1.5280987948 -41.5816821774 A1' A1 (1) + 21 229 -1.5279394171 -41.5773452915 A2'' B2 (3) + 22 13 -1.5064162314 -40.9916696316 A1' A1 (1) + 23 14 -1.5062007262 -40.9858054391 E' A1 (1) + 24 139 -1.5062007262 -40.9858054391 E' B1 (2) + 25 15 -0.8661863080 -23.5701277236 A1' A1 (1) + 26 230 -0.8262647542 -22.4838070169 A2'' B2 (3) + 27 16 -0.8076976519 -21.9785704784 E' A1 (1) + 28 140 -0.8076976519 -21.9785704784 E' B1 (2) + 29 17 -0.8068431234 -21.9553175751 A1' A1 (1) + 30 18 -0.7321921804 -19.9239621425 A1' A1 (1) + 31 231 -0.6742815462 -18.3481336719 E'' B2 (3) + 32 315 -0.6742815462 -18.3481336719 E'' A2 (4) + 33 232 -0.6702773723 -18.2391745619 A2'' B2 (3) + 34 19 -0.6698452786 -18.2274166937 E' A1 (1) + 35 141 -0.6698452786 -18.2274166937 E' B1 (2) + 36 142 -0.6492115067 -17.6659432158 E' B1 (2) + 37 20 -0.6492115067 -17.6659432158 E' A1 (1) + 38 143 -0.6378619575 -17.3571062816 A2' B1 (2) + 39 233 -0.6310438748 -17.1715768204 E'' B2 (3) + 40 316 -0.6310438748 -17.1715768204 E'' A2 (4) + 41 21 -0.6255587556 -17.0223191392 E' A1 (1) + 42 144 -0.6255587556 -17.0223191392 E' B1 (2) + 43 22 -0.6082453272 -16.5511968009 A1' A1 (1) + 44 234 -0.6033824156 -16.4188702488 A2'' B2 (3) + 45 235 -0.4817097444 -13.1079885412 E'' B2 (3) + 46 317 -0.4817097444 -13.1079885411 E'' A2 (4) + 47 145 -0.3497047739 -9.5159506782 E' B1 (2) + 48 23 -0.3497047739 -9.5159506782 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698503842 1.9007255864 A1' A1 (1) + 50 236 0.0947530240 2.5783608632 E'' B2 (3) + 51 318 0.0947530240 2.5783608632 E'' A2 (4) + 52 237 0.0993186941 2.7025990639 A2'' B2 (3) + 53 146 0.1025830365 2.7914263367 E' B1 (2) + 54 25 0.1025830365 2.7914263367 E' A1 (1) + 55 147 0.1328720106 3.6156312246 E' B1 (2) + 56 26 0.1328720106 3.6156312246 E' A1 (1) + 57 148 0.1388612556 3.7786068651 A2' B1 (2) + 58 238 0.1462799666 3.9804802560 A2'' B2 (3) + 59 149 0.1487702569 4.0482444987 E' B1 (2) + 60 27 0.1487702569 4.0482444989 E' A1 (1) + 61 319 0.2125276651 5.7831717774 E'' A2 (4) + 62 239 0.2125276651 5.7831717774 E'' B2 (3) + 63 28 0.2533429616 6.8938124589 A1' A1 (1) + 64 29 0.3279869611 8.9249789486 A1' A1 (1) + 65 150 0.3300015470 8.9797986176 E' B1 (2) + 66 30 0.3300015471 8.9797986197 E' A1 (1) + 67 31 0.3476414441 9.4598046220 A1' A1 (1) + 68 240 0.3915798289 10.6554288546 A2'' B2 (3) + 69 320 0.4085655922 11.1176349721 E'' A2 (4) + 70 241 0.4085655922 11.1176349723 E'' B2 (3) + 71 32 0.4159161140 11.3176528414 A1' A1 (1) + 72 321 0.4440114608 12.0821660943 E'' A2 (4) + 73 242 0.4440114608 12.0821660943 E'' B2 (3) + 74 151 0.4611716047 12.5491173488 E' B1 (2) + 75 33 0.4611716050 12.5491173565 E' A1 (1) + 76 152 0.4862663863 13.2319810714 E' B1 (2) + 77 34 0.4862663863 13.2319810718 E' A1 (1) + 78 243 0.5116980990 13.9240131564 A2'' B2 (3) + 79 153 0.5260682847 14.3150457907 A2' B1 (2) + 80 154 0.5564371910 15.1414257417 E' B1 (2) + 81 35 0.5564371910 15.1414257418 E' A1 (1) + 82 36 0.5889134687 16.0251501854 A1' A1 (1) + 83 322 0.6042963102 16.4437385833 E'' A2 (4) + 84 244 0.6042963102 16.4437385833 E'' B2 (3) + 85 37 0.6446260008 17.5411652574 A1' A1 (1) + 86 245 0.6485066705 17.6467636491 A2'' B2 (3) + 87 155 0.6679882192 18.1768835387 E' B1 (2) + 88 38 0.6679882196 18.1768835494 E' A1 (1) + 89 156 0.6936854001 18.8761393805 E' B1 (2) + 90 39 0.6936854001 18.8761393811 E' A1 (1) + 91 40 0.7114871671 19.3605500872 A1' A1 (1) + 92 246 0.7240210216 19.7016136071 A2'' B2 (3) + 93 247 0.7544613421 20.5299368392 A2'' B2 (3) + 94 41 0.7619978411 20.7350154046 A1' A1 (1) + 95 157 0.7620332565 20.7359791049 E' B1 (2) + 96 42 0.7620332565 20.7359791050 E' A1 (1) + 97 323 0.8180001257 22.2589150404 A1'' A2 (4) + 98 43 0.8404695269 22.8703385338 E' A1 (1) + 99 158 0.8404695269 22.8703385338 E' B1 (2) + 100 324 0.8464474760 23.0330067980 E'' A2 (4) + 101 248 0.8464474760 23.0330067980 E'' B2 (3) + 102 325 0.8696567736 23.6645638929 E'' A2 (4) + 103 249 0.8696567736 23.6645638929 E'' B2 (3) + 104 159 0.8891030068 24.1937228014 E' B1 (2) + 105 44 0.8891030069 24.1937228020 E' A1 (1) + 106 45 0.8927812620 24.2938132116 A1' A1 (1) + 107 160 0.9017116564 24.5368215987 A2' B1 (2) + 108 250 0.9171476507 24.9568563572 A2'' B2 (3) + 109 161 0.9443525283 25.6971387121 E' B1 (2) + 110 46 0.9443525283 25.6971387129 E' A1 (1) + 111 326 0.9782137604 26.6185496821 E'' A2 (4) + 112 251 0.9782137604 26.6185496822 E'' B2 (3) + 113 327 0.9940559041 27.0496363281 E'' A2 (4) + 114 252 0.9940559041 27.0496363281 E'' B2 (3) + 115 253 1.0677401669 29.0546870522 A2'' B2 (3) + 116 47 1.0783442507 29.3432388427 A1' A1 (1) + 117 162 1.0885825916 29.6218382617 E' B1 (2) + 118 48 1.0885825921 29.6218382751 E' A1 (1) + 119 163 1.1168480091 30.3909793752 E' B1 (2) + 120 49 1.1168480095 30.3909793859 E' A1 (1) + 121 328 1.1439649540 31.1288689582 E'' A2 (4) + 122 254 1.1439649540 31.1288689584 E'' B2 (3) + 123 164 1.1703314038 31.8463365332 A2' B1 (2) + 124 50 1.2005850070 32.6695789303 A1' A1 (1) + 125 165 1.2496925746 34.0058637796 E' B1 (2) + 126 51 1.2496925753 34.0058637983 E' A1 (1) + 127 52 1.2903093990 35.1111037601 A1' A1 (1) + 128 255 1.2942328300 35.2178657459 A2'' B2 (3) + 129 166 1.3326271015 36.2626269884 E' B1 (2) + 130 53 1.3326271018 36.2626269974 E' A1 (1) + 131 54 1.3600589208 37.0090847395 A1' A1 (1) + 132 256 1.4460333853 39.3485688565 E'' B2 (3) + 133 329 1.4460333853 39.3485688565 E'' A2 (4) + 134 167 1.4881158793 40.4936917356 E' B1 (2) + 135 55 1.4881158796 40.4936917432 E' A1 (1) + 136 257 1.4882644812 40.4977353994 A2'' B2 (3) + 137 56 1.5029967582 40.8986210361 A1' A1 (1) + 138 168 1.5645224770 42.5728209597 E' B1 (2) + 139 57 1.5645224770 42.5728209597 E' A1 (1) + 140 258 1.6134378601 43.9038762036 A2'' B2 (3) + 141 259 1.7171946748 46.7272426689 E'' B2 (3) + 142 330 1.7171946748 46.7272426689 E'' A2 (4) + 143 58 1.7538768094 47.7254142968 A1' A1 (1) + 144 169 1.7574944730 47.8238559271 E' B1 (2) + 145 59 1.7574944730 47.8238559278 E' A1 (1) + 146 331 1.7739010674 48.2703020587 A1'' A2 (4) + 147 332 1.8327696661 49.8721980694 E'' A2 (4) + 148 260 1.8327696661 49.8721980694 E'' B2 (3) + 149 261 1.8794800560 51.1432523968 E'' B2 (3) + 150 333 1.8794800560 51.1432523969 E'' A2 (4) + 151 170 1.8903073198 51.4378772233 E' B1 (2) + 152 60 1.8903073198 51.4378772238 E' A1 (1) + 153 61 1.9435456199 52.8865650186 A1' A1 (1) + 154 171 1.9551238937 53.2016258657 E' B1 (2) + 155 62 1.9551238937 53.2016258671 E' A1 (1) + 156 63 2.0419984145 55.5656017591 A1' A1 (1) + 157 172 2.1844932106 59.4430822896 A2' B1 (2) + 158 173 2.1889884545 59.5654040925 E' B1 (2) + 159 64 2.1889884545 59.5654040946 E' A1 (1) + 160 262 2.1933243944 59.6833910164 A2'' B2 (3) + 161 263 2.2205445866 60.4240901032 E'' B2 (3) + 162 334 2.2205445866 60.4240901032 E'' A2 (4) + 163 174 2.2939972016 62.4228373717 E' B1 (2) + 164 65 2.2939972017 62.4228373727 E' A1 (1) + 165 264 2.2948327040 62.4455725488 E'' B2 (3) + 166 335 2.2948327041 62.4455725489 E'' A2 (4) + 167 66 2.2971099402 62.5075392947 A1' A1 (1) + 168 265 2.3483239585 63.9011435828 A2'' B2 (3) + 169 175 2.3857909223 64.9206714979 A2' B1 (2) + 170 266 2.3859878660 64.9260306102 E'' B2 (3) + 171 336 2.3859878660 64.9260306104 E'' A2 (4) + 172 67 2.3978245840 65.2481240802 A1' A1 (1) + 173 176 2.4102268746 65.5856075670 E' B1 (2) + 174 68 2.4102268747 65.5856075689 E' A1 (1) + 175 267 2.4374738507 66.3270354781 A2'' B2 (3) + 176 268 2.5012641988 68.0628590984 E'' B2 (3) + 177 337 2.5012641988 68.0628590985 E'' A2 (4) + 178 177 2.5253455766 68.7181467011 E' B1 (2) + 179 69 2.5253455766 68.7181467015 E' A1 (1) + 180 70 2.5268901159 68.7601757521 A1' A1 (1) + 181 178 2.5437665332 69.2194064141 E' B1 (2) + 182 71 2.5437665332 69.2194064142 E' A1 (1) + 183 269 2.5497225982 69.3814791836 A2'' B2 (3) + 184 179 2.5900952375 70.4800745511 E' B1 (2) + 185 72 2.5900952377 70.4800745543 E' A1 (1) + 186 73 2.6289144467 71.5363989352 A1' A1 (1) + 187 270 2.7301329017 74.2906931216 E'' B2 (3) + 188 338 2.7301329017 74.2906931216 E'' A2 (4) + 189 180 2.7478530903 74.7728839672 A2' B1 (2) + 190 271 2.7708153686 75.3977193265 A2'' B2 (3) + 191 181 2.7915248251 75.9612522867 E' B1 (2) + 192 74 2.7915248253 75.9612522916 E' A1 (1) + 193 75 2.8082392874 76.4160759280 A1' A1 (1) + 194 339 2.8556013837 77.7048640894 A1'' A2 (4) + 195 182 2.8559860362 77.7153310162 A2' B1 (2) + 196 183 2.9035389380 79.0093112593 E' B1 (2) + 197 76 2.9035389381 79.0093112607 E' A1 (1) + 198 272 2.9193626412 79.4398961143 A2'' B2 (3) + 199 273 2.9224076742 79.5227556733 E'' B2 (3) + 200 340 2.9224076742 79.5227556733 E'' A2 (4) + 201 77 2.9266354725 79.6377999145 A1' A1 (1) + 202 184 2.9384062978 79.9581003555 A2' B1 (2) + 203 185 2.9832986366 81.1796829979 E' B1 (2) + 204 78 2.9832986366 81.1796829984 E' A1 (1) + 205 274 2.9833569817 81.1812706484 A2'' B2 (3) + 206 186 3.0794158725 83.7951659544 E' B1 (2) + 207 79 3.0794158725 83.7951659556 E' A1 (1) + 208 341 3.0999432045 84.3537430564 A1'' A2 (4) + 209 275 3.1200737667 84.9015235031 E'' B2 (3) + 210 342 3.1200737667 84.9015235031 E'' A2 (4) + 211 343 3.1704784979 86.2731059684 E'' A2 (4) + 212 276 3.1704784979 86.2731059684 E'' B2 (3) + 213 187 3.1749733660 86.3954175477 E' B1 (2) + 214 80 3.1749733660 86.3954175478 E' A1 (1) + 215 277 3.1869668565 86.7217770143 A2'' B2 (3) + 216 81 3.2221432962 87.6789766032 A1' A1 (1) + 217 344 3.2557052309 88.5922432753 A1'' A2 (4) + 218 345 3.3192335262 90.3209360757 E'' A2 (4) + 219 278 3.3192335262 90.3209360757 E'' B2 (3) + 220 82 3.3406972490 90.9049936664 A1' A1 (1) + 221 188 3.3473994391 91.0873695305 E' B1 (2) + 222 83 3.3473994391 91.0873695308 E' A1 (1) + 223 346 3.3638226744 91.5342684830 E'' A2 (4) + 224 279 3.3638226744 91.5342684831 E'' B2 (3) + 225 189 3.3754026902 91.8493767333 E' B1 (2) + 226 84 3.3754026903 91.8493767339 E' A1 (1) + 227 190 3.3834149478 92.0674013468 E' B1 (2) + 228 85 3.3834149481 92.0674013535 E' A1 (1) + 229 347 3.3940955910 92.3580364238 E'' A2 (4) + 230 280 3.3940955910 92.3580364238 E'' B2 (3) + 231 86 3.4612291034 94.1848321673 A1' A1 (1) + 232 191 3.4618003688 94.2003770886 A2' B1 (2) + 233 281 3.4839120439 94.8020663583 A2'' B2 (3) + 234 87 3.5291797393 96.0338629739 A1' A1 (1) + 235 348 3.5327973057 96.1323019606 E'' A2 (4) + 236 282 3.5327973057 96.1323019606 E'' B2 (3) + 237 88 3.6068651666 98.1477909198 E' A1 (1) + 238 192 3.6068651666 98.1477909198 E' B1 (2) + 239 193 3.7802762557 102.8665465512 E' B1 (2) + 240 89 3.7802762561 102.8665465630 E' A1 (1) + 241 283 3.7915473420 103.1732484024 A2'' B2 (3) + 242 90 3.8341753605 104.3332157569 A1' A1 (1) + 243 194 3.8688880116 105.2777950140 E' B1 (2) + 244 91 3.8688880117 105.2777950175 E' A1 (1) + 245 284 3.8727064618 105.3817003272 E'' B2 (3) + 246 349 3.8727064618 105.3817003273 E'' A2 (4) + 247 285 3.9160026235 106.5598487839 A2'' B2 (3) + 248 195 3.9931193508 108.6583016165 E' B1 (2) + 249 92 3.9931193508 108.6583016166 E' A1 (1) + 250 196 4.0510008502 110.2333372897 A2' B1 (2) + 251 93 4.0746918075 110.8780010102 E' A1 (1) + 252 197 4.0746918075 110.8780010102 E' B1 (2) + 253 286 4.0931374298 111.3799319111 E'' B2 (3) + 254 350 4.0931374298 111.3799319111 E'' A2 (4) + 255 287 4.1055012517 111.7163686102 A2'' B2 (3) + 256 94 4.1251178162 112.2501624673 A1' A1 (1) + 257 95 4.2859604330 116.6269125786 A1' A1 (1) + 258 288 4.6386648728 126.2244883174 E'' B2 (3) + 259 351 4.6386648728 126.2244883175 E'' A2 (4) + 260 198 4.6430803341 126.3446391293 E' B1 (2) + 261 96 4.6430803341 126.3446391294 E' A1 (1) + 262 289 4.6743399087 127.1952553981 A2'' B2 (3) + 263 199 4.6760220221 127.2410280297 E' B1 (2) + 264 97 4.6760220221 127.2410280301 E' A1 (1) + 265 352 4.6866849835 127.5311819618 E'' A2 (4) + 266 290 4.6866849835 127.5311819620 E'' B2 (3) + 267 200 4.7038354469 127.9978697957 A2' B1 (2) + 268 98 4.7764967254 129.9750837039 A1' A1 (1) + 269 291 4.9403797665 134.4345679682 A2'' B2 (3) + 270 99 4.9466096181 134.6040908496 A1' A1 (1) + 271 201 4.9831083894 135.5972729069 E' B1 (2) + 272 100 4.9831083895 135.5972729113 E' A1 (1) + 273 202 5.1127503470 139.1250099219 E' B1 (2) + 274 101 5.1127503472 139.1250099249 E' A1 (1) + 275 102 5.1182544705 139.2747847348 A1' A1 (1) + 276 103 5.3564777280 145.7571691297 A1' A1 (1) + 277 292 5.3948355092 146.8009374215 A2'' B2 (3) + 278 353 5.5053873468 149.8092058581 A1'' A2 (4) + 279 203 5.5055203003 149.8128237090 A2' B1 (2) + 280 104 5.5066595297 149.8438237147 A1' A1 (1) + 281 293 5.5072279539 149.8592913254 A2'' B2 (3) + 282 204 5.5245340318 150.3302136446 A2' B1 (2) + 283 294 5.5250137522 150.3432675016 E'' B2 (3) + 284 354 5.5250137522 150.3432675016 E'' A2 (4) + 285 205 5.5252665894 150.3501475511 E' B1 (2) + 286 105 5.5252665894 150.3501475511 E' A1 (1) + 287 295 5.5264271846 150.3817289535 A2'' B2 (3) + 288 296 5.6842442797 154.6761504344 E'' B2 (3) + 289 355 5.6842442797 154.6761504347 E'' A2 (4) + 290 206 5.8561547731 159.3540727797 E' B1 (2) + 291 106 5.8561547731 159.3540727798 E' A1 (1) + 292 356 5.9001399439 160.5509701267 A1'' A2 (4) + 293 297 5.9029994286 160.6287806619 E'' B2 (3) + 294 357 5.9029994286 160.6287806619 E'' A2 (4) + 295 107 5.9249193935 161.2252532304 A1' A1 (1) + 296 108 5.9251933711 161.2327085411 E' A1 (1) + 297 207 5.9251933711 161.2327085411 E' B1 (2) + 298 298 5.9731391106 162.5373784400 E'' B2 (3) + 299 358 5.9731391106 162.5373784401 E'' A2 (4) + 300 208 6.1782121878 168.1177005690 E' B1 (2) + 301 109 6.1782121878 168.1177005697 E' A1 (1) + 302 110 6.4176801620 174.6339554270 A1' A1 (1) + 303 299 6.7349656961 183.2677337437 E'' B2 (3) + 304 359 6.7349656961 183.2677337437 E'' A2 (4) + 305 209 6.7390172479 183.3779820723 E' B1 (2) + 306 111 6.7390172479 183.3779820723 E' A1 (1) + 307 300 6.7424166706 183.4704850669 E'' B2 (3) + 308 360 6.7424166706 183.4704850669 E'' A2 (4) + 309 361 6.7526781983 183.7497154301 A1'' A2 (4) + 310 301 6.7618998727 184.0006499489 E'' B2 (3) + 311 362 6.7618998727 184.0006499489 E'' A2 (4) + 312 210 6.7693461080 184.2032723114 E' B1 (2) + 313 112 6.7693461080 184.2032723115 E' A1 (1) + 314 113 6.7815749260 184.5360353659 A1' A1 (1) + 315 302 6.8076524591 185.2456411198 A2'' B2 (3) + 316 211 6.8346359086 185.9798981077 A2' B1 (2) + 317 212 6.8418482447 186.1761557516 E' B1 (2) + 318 114 6.8418482447 186.1761557516 E' A1 (1) + 319 213 6.8641911435 186.7841369362 E' B1 (2) + 320 115 6.8641911435 186.7841369363 E' A1 (1) + 321 116 6.9607537262 189.4117383956 A1' A1 (1) + 322 303 6.9706570540 189.6812216462 E'' B2 (3) + 323 363 6.9706570540 189.6812216463 E'' A2 (4) + 324 304 6.9765595052 189.8418355100 A2'' B2 (3) + 325 214 7.0202759661 191.0314208881 E' B1 (2) + 326 117 7.0202759662 191.0314208894 E' A1 (1) + 327 118 7.0898845711 192.9255673255 A1' A1 (1) + 328 364 7.2675201253 197.7592764972 E'' A2 (4) + 329 305 7.2675201253 197.7592764972 E'' B2 (3) + 330 215 7.2717053501 197.8731622525 E' B1 (2) + 331 119 7.2717053501 197.8731622526 E' A1 (1) + 332 306 7.2871698177 198.2939718111 A2'' B2 (3) + 333 365 7.2893057733 198.3520941181 E'' A2 (4) + 334 307 7.2893057733 198.3520941181 E'' B2 (3) + 335 216 7.2978791455 198.5853874348 E' B1 (2) + 336 120 7.2978791455 198.5853874350 E' A1 (1) + 337 217 7.2994901585 198.6292253278 A2' B1 (2) + 338 121 7.4612048662 203.0297062413 A1' A1 (1) + 339 308 7.5021049067 204.1426529245 A2'' B2 (3) + 340 218 7.5114360924 204.3965673954 E' B1 (2) + 341 122 7.5114360924 204.3965673961 E' A1 (1) + 342 123 7.5366785551 205.0834497250 A1' A1 (1) + 343 124 8.0460694133 218.9446796690 A1' A1 (1) + 344 125 8.2006397788 223.1507531454 E' A1 (1) + 345 219 8.2006397788 223.1507531456 E' B1 (2) + 346 126 8.2235552335 223.7743143708 A1' A1 (1) + 347 309 8.3525017418 227.2831272443 A2'' B2 (3) + 348 366 8.9664231316 243.9887775609 A1'' A2 (4) + 349 220 9.0704018233 246.8181816059 E' B1 (2) + 350 127 9.0704018233 246.8181816060 E' A1 (1) + 351 310 9.0987676657 247.5900554179 A2'' B2 (3) + 352 311 9.1430927446 248.7962021348 E'' B2 (3) + 353 367 9.1430927446 248.7962021348 E'' A2 (4) + 354 221 9.2297387833 251.1539607148 E' B1 (2) + 355 128 9.2297387833 251.1539607153 E' A1 (1) + 356 129 9.4607644182 257.4404878417 A1' A1 (1) + 357 312 9.6377906736 262.2576171487 E'' B2 (3) + 358 368 9.6377906736 262.2576171487 E'' A2 (4) + 359 222 9.8566180178 268.2122119089 A2' B1 (2) + 360 223 9.9812029807 271.6023411021 E' B1 (2) + 361 130 9.9812029808 271.6023411026 E' A1 (1) + 362 131 10.1916482334 277.3288475559 A1' A1 (1) + 363 313 10.2986477258 280.2404517676 A2'' B2 (3) + 364 132 14.6624082984 398.9844137753 A1' A1 (1) + 365 133 14.8385252287 403.7767990881 A1' A1 (1) + 366 224 14.8961212914 405.3440676344 E' B1 (2) + 367 134 14.8961212916 405.3440676388 E' A1 (1) + 368 314 15.0532015096 409.6184376742 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 131.22/ 64.89 seconds. +--executable xvscf finished with status 0 in 64.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50218162 AO integrals were read. + 44182291 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99181479 AO integrals were read. + 93483353 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191070157 AO integrals were read. + 182875982 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145971404 AO integrals were read. + 147358539 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5280988 1 176 2.7915248 2 + 2 -1.5064162 1 177 2.8559860 2 + 3 -1.5062007 1 178 2.9035389 2 + 4 -0.8661863 1 179 2.9384063 2 + 5 -0.8076977 1 180 2.9832986 2 + 6 -0.8068431 1 181 3.0794159 2 + 7 -0.7321922 1 182 3.1749734 2 + 8 -0.6698453 1 183 3.3473994 2 + 9 -0.6492115 1 184 3.3754027 2 + 10 -0.6255588 1 185 3.3834149 2 + 11 -0.6082453 1 186 3.4618004 2 + 12 -0.3497048 1 187 3.6068652 2 + 13 -1.5062007 2 188 3.7802763 2 + 14 -0.8076977 2 189 3.8688880 2 + 15 -0.6698453 2 190 3.9931194 2 + 16 -0.6492115 2 191 4.0510009 2 + 17 -0.6378620 2 192 4.0746918 2 + 18 -0.6255588 2 193 4.6430803 2 + 19 -0.3497048 2 194 4.6760220 2 + 20 -1.5279394 3 195 4.7038354 2 + 21 -0.8262648 3 196 4.9831084 2 + 22 -0.6742815 3 197 5.1127503 2 + 23 -0.6702774 3 198 5.5055203 2 + 24 -0.6310439 3 199 5.5245340 2 + 25 -0.6033824 3 200 5.5252666 2 + 26 -0.4817097 3 201 5.8561548 2 + 27 -0.6742815 4 202 5.9251934 2 + 28 -0.6310439 4 203 6.1782122 2 + 29 -0.4817097 4 204 6.7390172 2 + 30 0.0698504 1 205 6.7693461 2 + 31 0.1025830 1 206 6.8346359 2 + 32 0.1328720 1 207 6.8418482 2 + 33 0.1487703 1 208 6.8641911 2 + 34 0.2533430 1 209 7.0202760 2 + 35 0.3279870 1 210 7.2717054 2 + 36 0.3300015 1 211 7.2978791 2 + 37 0.3476414 1 212 7.2994902 2 + 38 0.4159161 1 213 7.5114361 2 + 39 0.4611716 1 214 8.2006398 2 + 40 0.4862664 1 215 9.0704018 2 + 41 0.5564372 1 216 9.2297388 2 + 42 0.5889135 1 217 9.8566180 2 + 43 0.6446260 1 218 9.9812030 2 + 44 0.6679882 1 219 14.8961213 2 + 45 0.6936854 1 220 0.0947530 3 + 46 0.7114872 1 221 0.0993187 3 + 47 0.7619978 1 222 0.1462800 3 + 48 0.7620333 1 223 0.2125277 3 + 49 0.8404695 1 224 0.3915798 3 + 50 0.8891030 1 225 0.4085656 3 + 51 0.8927813 1 226 0.4440115 3 + 52 0.9443525 1 227 0.5116981 3 + 53 1.0783443 1 228 0.6042963 3 + 54 1.0885826 1 229 0.6485067 3 + 55 1.1168480 1 230 0.7240210 3 + 56 1.2005850 1 231 0.7544613 3 + 57 1.2496926 1 232 0.8464475 3 + 58 1.2903094 1 233 0.8696568 3 + 59 1.3326271 1 234 0.9171477 3 + 60 1.3600589 1 235 0.9782138 3 + 61 1.4881159 1 236 0.9940559 3 + 62 1.5029968 1 237 1.0677402 3 + 63 1.5645225 1 238 1.1439650 3 + 64 1.7538768 1 239 1.2942328 3 + 65 1.7574945 1 240 1.4460334 3 + 66 1.8903073 1 241 1.4882645 3 + 67 1.9435456 1 242 1.6134379 3 + 68 1.9551239 1 243 1.7171947 3 + 69 2.0419984 1 244 1.8327697 3 + 70 2.1889885 1 245 1.8794801 3 + 71 2.2939972 1 246 2.1933244 3 + 72 2.2971099 1 247 2.2205446 3 + 73 2.3978246 1 248 2.2948327 3 + 74 2.4102269 1 249 2.3483240 3 + 75 2.5253456 1 250 2.3859879 3 + 76 2.5268901 1 251 2.4374739 3 + 77 2.5437665 1 252 2.5012642 3 + 78 2.5900952 1 253 2.5497226 3 + 79 2.6289144 1 254 2.7301329 3 + 80 2.7915248 1 255 2.7708154 3 + 81 2.8082393 1 256 2.9193626 3 + 82 2.9035389 1 257 2.9224077 3 + 83 2.9266355 1 258 2.9833570 3 + 84 2.9832986 1 259 3.1200738 3 + 85 3.0794159 1 260 3.1704785 3 + 86 3.1749734 1 261 3.1869669 3 + 87 3.2221433 1 262 3.3192335 3 + 88 3.3406972 1 263 3.3638227 3 + 89 3.3473994 1 264 3.3940956 3 + 90 3.3754027 1 265 3.4839120 3 + 91 3.3834149 1 266 3.5327973 3 + 92 3.4612291 1 267 3.7915473 3 + 93 3.5291797 1 268 3.8727065 3 + 94 3.6068652 1 269 3.9160026 3 + 95 3.7802763 1 270 4.0931374 3 + 96 3.8341754 1 271 4.1055013 3 + 97 3.8688880 1 272 4.6386649 3 + 98 3.9931194 1 273 4.6743399 3 + 99 4.0746918 1 274 4.6866850 3 + 100 4.1251178 1 275 4.9403798 3 + 101 4.2859604 1 276 5.3948355 3 + 102 4.6430803 1 277 5.5072280 3 + 103 4.6760220 1 278 5.5250138 3 + 104 4.7764967 1 279 5.5264272 3 + 105 4.9466096 1 280 5.6842443 3 + 106 4.9831084 1 281 5.9029994 3 + 107 5.1127503 1 282 5.9731391 3 + 108 5.1182545 1 283 6.7349657 3 + 109 5.3564777 1 284 6.7424167 3 + 110 5.5066595 1 285 6.7618999 3 + 111 5.5252666 1 286 6.8076525 3 + 112 5.8561548 1 287 6.9706571 3 + 113 5.9249194 1 288 6.9765595 3 + 114 5.9251934 1 289 7.2675201 3 + 115 6.1782122 1 290 7.2871698 3 + 116 6.4176802 1 291 7.2893058 3 + 117 6.7390172 1 292 7.5021049 3 + 118 6.7693461 1 293 8.3525017 3 + 119 6.7815749 1 294 9.0987677 3 + 120 6.8418482 1 295 9.1430927 3 + 121 6.8641911 1 296 9.6377907 3 + 122 6.9607537 1 297 10.2986477 3 + 123 7.0202760 1 298 15.0532015 3 + 124 7.0898846 1 299 0.0947530 4 + 125 7.2717054 1 300 0.2125277 4 + 126 7.2978791 1 301 0.4085656 4 + 127 7.4612049 1 302 0.4440115 4 + 128 7.5114361 1 303 0.6042963 4 + 129 7.5366786 1 304 0.8180001 4 + 130 8.0460694 1 305 0.8464475 4 + 131 8.2006398 1 306 0.8696568 4 + 132 8.2235552 1 307 0.9782138 4 + 133 9.0704018 1 308 0.9940559 4 + 134 9.2297388 1 309 1.1439650 4 + 135 9.4607644 1 310 1.4460334 4 + 136 9.9812030 1 311 1.7171947 4 + 137 10.1916482 1 312 1.7739011 4 + 138 14.6624083 1 313 1.8327697 4 + 139 14.8385252 1 314 1.8794801 4 + 140 14.8961213 1 315 2.2205446 4 + 141 0.1025830 2 316 2.2948327 4 + 142 0.1328720 2 317 2.3859879 4 + 143 0.1388613 2 318 2.5012642 4 + 144 0.1487703 2 319 2.7301329 4 + 145 0.3300015 2 320 2.8556014 4 + 146 0.4611716 2 321 2.9224077 4 + 147 0.4862664 2 322 3.0999432 4 + 148 0.5260683 2 323 3.1200738 4 + 149 0.5564372 2 324 3.1704785 4 + 150 0.6679882 2 325 3.2557052 4 + 151 0.6936854 2 326 3.3192335 4 + 152 0.7620333 2 327 3.3638227 4 + 153 0.8404695 2 328 3.3940956 4 + 154 0.8891030 2 329 3.5327973 4 + 155 0.9017117 2 330 3.8727065 4 + 156 0.9443525 2 331 4.0931374 4 + 157 1.0885826 2 332 4.6386649 4 + 158 1.1168480 2 333 4.6866850 4 + 159 1.1703314 2 334 5.5053873 4 + 160 1.2496926 2 335 5.5250138 4 + 161 1.3326271 2 336 5.6842443 4 + 162 1.4881159 2 337 5.9001399 4 + 163 1.5645225 2 338 5.9029994 4 + 164 1.7574945 2 339 5.9731391 4 + 165 1.8903073 2 340 6.7349657 4 + 166 1.9551239 2 341 6.7424167 4 + 167 2.1844932 2 342 6.7526782 4 + 168 2.1889885 2 343 6.7618999 4 + 169 2.2939972 2 344 6.9706571 4 + 170 2.3857909 2 345 7.2675201 4 + 171 2.4102269 2 346 7.2893058 4 + 172 2.5253456 2 347 8.9664231 4 + 173 2.5437665 2 348 9.1430927 4 + 174 2.5900952 2 349 9.6377907 4 + 175 2.7478531 2 +------------------------------------------------------------------------ + -1.5280987947657629 -1.5064162313625906 -1.5062007262422608 -0.86618630803014840 -0.80769765194722343 -0.80684312342123465 -0.73219218036864420 -0.66984527856322762 -0.64921150667317840 -0.62555875564846686 -0.60824532724239166 -0.34970477385588383 -1.5062007262420627 -0.80769765194713006 -0.66984527856293685 -0.64921150667347682 -0.63786195749283814 -0.62555875564819430 -0.34970477385663162 -1.5279394171311971 -0.82626475421513679 -0.67428154615120817 -0.67027737229777851 -0.63104387483798452 -0.60338241564166817 -0.48170974435549224 -0.67428154615094471 -0.63104387483765512 -0.48170974435443681 6.9850384249251996E-002 0.10258303650689946 0.13287201063820778 0.14877025689574402 0.25334296156842090 0.32798696109747932 0.33000154706303014 0.34764144413063569 0.41591611404193451 0.46117160498694265 0.48626638628659641 0.55643719097986366 0.58891346866832106 0.64462600080207055 0.66798821956935794 0.69368540009952362 0.71148716706686455 0.76199784111788571 0.76203325645575160 0.84046952694961952 0.88910300686730392 0.89278126196145047 0.94435252832007388 1.0783442506899390 1.0885825920606698 1.1168480094960469 1.2005850070181179 1.2496925752886032 1.2903093989729129 1.3326271018406639 1.3600589207647495 1.4881158795928953 1.5029967581912855 1.5645224770056352 1.7538768093934822 1.7574944729841517 1.8903073198327149 1.9435456199035483 1.9551238937400490 2.0419984144965446 2.1889884545384941 2.2939972016534247 2.2971099401999946 2.3978245839655377 2.4102268747149340 2.5253455765673980 2.5268901158523747 2.5437665331725046 2.5900952376519393 2.6289144467093180 2.7915248252921483 2.8082392873856135 2.9035389380710566 2.9266354725081047 2.9832986366416843 3.0794158725347920 3.1749733660301414 3.2221432962224430 3.3406972490196560 3.3473994391202697 3.3754026902536984 3.3834149480803810 3.4612291033811338 3.5291797393116791 3.6068651665741838 3.7802762561125398 3.8341753604824498 3.8688880116804949 3.9931193507996685 4.0746918074799723 4.1251178162192375 4.2859604329638925 4.6430803341430158 4.6760220220961894 4.7764967254057709 4.9466096181485613 4.9831083895328536 5.1127503471528311 5.1182544704713022 5.3564777279846041 5.5066595296555327 5.5252665893888695 5.8561547730722179 5.9249193934899802 5.9251933711343776 6.1782121878336902 6.4176801620086366 6.7390172479167338 6.7693461079766379 6.7815749259535014 6.8418482447163731 6.8641911434853196 6.9607537261646035 7.0202759661767091 7.0898845710837000 7.2717053500701470 7.2978791454971965 7.4612048662433610 7.5114360924448889 7.5366785550848210 8.0460694133241564 8.2006397787682399 8.2235552335355777 9.0704018233032375 9.2297387833379041 9.4607644182377388 9.9812029807562954 10.191648233358979 14.662408298407412 14.838525228677007 14.896121291606452 0.10258303650522198 0.13287201063808726 0.13886125558531442 0.14877025688669523 0.33000154698375911 0.46117160470281943 0.48626638627268914 0.52606828474042966 0.55643719097600375 0.66798821917845908 0.69368540007905988 0.76203325645231446 0.84046952694963573 0.88910300684858390 0.90171165640396556 0.94435252829241756 1.0885825915678209 1.1168480091024067 1.1703314037743677 1.2496925746011929 1.3326271015095692 1.4881158793130811 1.5645224770053832 1.7574944729612327 1.8903073198134688 1.9551238936909343 2.1844932106465769 2.1889884544615810 2.2939972016159031 2.3857909222629683 2.4102268746473241 2.5253455765556212 2.5437665331669299 2.5900952375365405 2.7478530903070624 2.7915248251110758 2.8559860362044938 2.9035389380215011 2.9384062978407806 2.9832986366233407 3.0794158724898488 3.1749733660242634 3.3473994391057160 3.3754026902322534 3.3834149478329398 3.4618003687617960 3.6068651665748335 3.7802762556773861 3.8688880115522060 3.9931193507970320 4.0510008502448649 4.0746918074805398 4.6430803341413913 4.6760220220801356 4.7038354468855363 4.9831083893687707 5.1127503470432343 5.5055203003398363 5.5245340317611840 5.5252665893884760 5.8561547730690489 5.9251933711344948 6.1782121878064791 6.7390172479159052 6.7693461079759700 6.8346359085768009 6.8418482447147708 6.8641911434818361 7.0202759661292085 7.2717053500670561 7.2978791454900618 7.2994901585133176 7.5114360924168038 8.2006397787790100 9.0704018233023529 9.2297387833207054 9.8566180177703036 9.9812029807384981 14.896121291442698 9.4753023955606863E-002 9.9318694097653995E-002 0.14627996664212856 0.21252766507415180 0.39157982885062231 0.40856559215894911 0.44401146081785198 0.51169809897847174 0.60429631017159757 0.64850667052504707 0.72402102155140147 0.75446134205673154 0.84644747602348269 0.86965677360096505 0.91714765068484305 0.97821376042872432 0.99405590412314937 1.0677401668683955 1.1439649539626566 1.2942328299975803 1.4460333852960969 1.4882644812325374 1.6134378601110408 1.7171946748159388 1.8327696661460910 1.8794800560135705 2.1933243943925298 2.2205445866145030 2.2948327040497345 2.3483239585228008 2.3859878660277372 2.4374738506728804 2.5012641988055062 2.5497225982106282 2.7301329017170453 2.7708153686345574 2.9193626412353852 2.9224076741820935 2.9833569817110548 3.1200737667421246 3.1704784979225002 3.1869668564643554 3.3192335262052168 3.3638226744127331 3.3940955910313844 3.4839120438935010 3.5327973057273456 3.7915473419995407 3.8727064617834253 3.9160026235176422 4.0931374297973493 4.1055012517354008 4.6386648727836386 4.6743399087215218 4.6866849835340565 4.9403797665142184 5.3948355092259446 5.5072279539241249 5.5250137522066076 5.5264271846432687 5.6842442797089294 5.9029994286090668 5.9731391105978844 6.7349656961477180 6.7424166706235678 6.7618998727175423 6.8076524591485672 6.9706570539952120 6.9765595052404290 7.2675201253170769 7.2871698177285795 7.2893057733377749 7.5021049067451973 8.3525017417652663 9.0987676656638357 9.1430927445909145 9.6377906736155037 10.298647725774821 15.053201509562589 9.4753023956242077E-002 0.21252766507405826 0.40856559215231858 0.44401146081770554 0.60429631017068064 0.81800012565467783 0.84644747602242587 0.86965677360064442 0.97821376042660535 0.99405590412232758 1.1439649539550114 1.4460333852962137 1.7171946748181244 1.7739010674012363 1.8327696661460402 1.8794800560151004 2.2205445866175295 2.2948327040561272 2.3859878660326959 2.5012641988096367 2.7301329017177163 2.8556013836996152 2.9224076741823763 3.0999432045177682 3.1200737667422720 3.1704784979219136 3.2557052308948706 3.3192335262046986 3.3638226744123347 3.3940955910309989 3.5327973057271329 3.8727064617848632 4.0931374297984515 4.6386648727853519 4.6866849835283766 5.5053873467564962 5.5250137522069656 5.6842442797203319 5.9001399438847582 5.9029994286091991 5.9731391106004548 6.7349656961477304 6.7424166706239532 6.7526781982739958 6.7618998727176676 6.9706570539984538 7.2675201253169428 7.2893057733368742 8.9664231316101866 9.1430927445914492 9.6377906736159620 + @CHECKOUT-I, Total execution time (CPU/WALL): 1684.30/ 320.59 seconds. +--executable xvtran finished with status 0 in 320.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330703698 + PPPH 119669128 + PPHH 10839415 + PHPH 5639475 + PHHH 1023795 + HHHH 24654 + + TOTAL 467900165 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.142227395968 a.u. + E2(AA) = -0.383940668797 a.u. + E2(AB) = -1.796409734519 a.u. + E2(TOT) = -2.564291072112 a.u. + Total MP2 energy = -1828.706518468080 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07496 [ 19 19 144 144]-0.07496 [ 29 29 299 299]-0.07073 +[ 26 26 220 220]-0.07073 [ 26 29 220 299]-0.06066 [ 29 26 299 220]-0.06066 +[ 29 12 299 33]-0.05840 [ 12 29 33 299]-0.05840 [ 26 19 220 144]-0.05840 +[ 19 26 144 220]-0.05840 [ 26 12 220 33]-0.05361 [ 12 26 33 220]-0.05361 +[ 29 19 299 144]-0.05361 [ 19 29 144 299]-0.05361 [ 19 12 144 33]-0.05144 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7848305555. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 90.91/ 76.43 seconds. +--executable xintprc finished with status 0 in 77.12 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.564291072112 a.u. + The total correlation energy is -2.047048469541 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12622176E+00. + Largest element of DIIS residual : -0.12622176E+00. + The total correlation energy is -2.513116698829 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13326937E+00. + Largest element of DIIS residual : -0.35424644E-01. + The total correlation energy is -2.305866427871 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.50769251E-01. + Largest element of DIIS residual : -0.20161229E-01. + The total correlation energy is -2.308710864584 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15068853E-01. + Largest element of DIIS residual : -0.91026991E-02. + The total correlation energy is -2.333273860580 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43214633E-02. + Largest element of DIIS residual : -0.42499545E-02. + The total correlation energy is -2.334383764955 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35081236E-02. + Largest element of DIIS residual : -0.23710205E-02. + The total correlation energy is -2.333456479870 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16253419E-02. + Largest element of DIIS residual : -0.76897491E-03. + The total correlation energy is -2.334532549925 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56571652E-03. + Largest element of DIIS residual : -0.37100084E-03. + The total correlation energy is -2.334305946328 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14948993E-03. + Largest element of DIIS residual : 0.13367652E-03. + The total correlation energy is -2.334190883716 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19066156E-03. + Largest element of DIIS residual : -0.75322508E-04. + The total correlation energy is -2.334251796454 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.72962900E-04. + Largest element of DIIS residual : 0.51778318E-04. + The total correlation energy is -2.334228435821 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35425462E-04. + Largest element of DIIS residual : 0.24945371E-04. + The total correlation energy is -2.334243546359 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15603527E-04. + Largest element of DIIS residual : -0.15011073E-04. + The total correlation energy is -2.334246870834 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13734240E-04. + Largest element of DIIS residual : 0.55371080E-05. + The total correlation energy is -2.334243605380 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.62140650E-05. + Largest element of DIIS residual : -0.22344735E-05. + The total correlation energy is -2.334244999106 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.30927705E-05. + Largest element of DIIS residual : -0.16210968E-05. + The total correlation energy is -2.334245953668 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15621473E-05. + Largest element of DIIS residual : -0.56710407E-06. + The total correlation energy is -2.334245325246 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64384404E-06. + Largest element of DIIS residual : -0.49564683E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.334245620887 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 29 299 ]-0.12051 [ 26 220 ]-0.12051 [ 11 34 ]-0.11045 +[ 11 35 ]-0.08204 [ 22 220 ]-0.06445 [ 27 299 ]-0.06445 +[ 11 38 ] 0.05786 [ 11 37 ] 0.04862 [ 17 143 ] 0.04614 +[ 11 51 ]-0.04129 [ 15 142 ] 0.03855 [ 8 32 ] 0.03855 +[ 9 33 ]-0.03559 [ 16 144 ]-0.03559 [ 24 223 ] 0.03333 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.2980096607. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 299 299]-0.05809 [ 26 26 220 220]-0.05809 [ 12 12 33 33]-0.05259 +[ 19 19 144 144]-0.05259 [ 29 26 299 220]-0.03971 [ 26 29 220 299]-0.03971 +[ 29 12 299 33]-0.03392 [ 12 29 33 299]-0.03392 [ 26 19 220 144]-0.03392 +[ 19 26 144 220]-0.03392 [ 29 11 299 34] 0.03205 [ 11 29 34 299] 0.03205 +[ 26 11 220 34] 0.03205 [ 11 26 34 220] 0.03205 [ 26 12 220 33]-0.02860 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7467267786. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.564291072112 -1828.706518468080 DIIS + 1 -2.047048469541 -1828.189275865509 DIIS + 2 -2.513116698829 -1828.655344094796 DIIS + 3 -2.305866427871 -1828.448093823838 DIIS + 4 -2.308710864584 -1828.450938260552 DIIS + 5 -2.333273860580 -1828.475501256548 DIIS + 6 -2.334383764955 -1828.476611160922 DIIS + 7 -2.333456479870 -1828.475683875838 DIIS + 8 -2.334532549925 -1828.476759945892 DIIS + 9 -2.334305946328 -1828.476533342295 DIIS + 10 -2.334190883716 -1828.476418279684 DIIS + 11 -2.334251796454 -1828.476479192421 DIIS + 12 -2.334228435821 -1828.476455831789 DIIS + 13 -2.334243546359 -1828.476470942327 DIIS + 14 -2.334246870834 -1828.476474266802 DIIS + 15 -2.334243605380 -1828.476471001348 DIIS + 16 -2.334244999106 -1828.476472395073 DIIS + 17 -2.334245953668 -1828.476473349636 DIIS + 18 -2.334245620887 -1828.476473016854 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476473016854 + E(CCSD + T(CCSD)) = -1828.670679538929 + E(CCSD(T)) = -1828.635315543696 + @CHECKOUT-I, Total execution time (CPU/WALL): 470478.17/ 17168.53 seconds. +--executable xvcc finished with status 0 in 17168.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.71768878E-01. + Largest element of DIIS residual : 0.71768878E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.70149136E-01. + Largest element of DIIS residual : 0.80264873E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10374258E-01. + Largest element of DIIS residual : 0.28201407E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20080112E-02. + Largest element of DIIS residual : -0.15770469E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13432265E-02. + Largest element of DIIS residual : 0.64068614E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.59012240E-03. + Largest element of DIIS residual : -0.49652220E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30350206E-03. + Largest element of DIIS residual : 0.24038417E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18428916E-03. + Largest element of DIIS residual : -0.11835198E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96830139E-04. + Largest element of DIIS residual : 0.75821419E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.46398486E-04. + Largest element of DIIS residual : -0.22588228E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23712091E-04. + Largest element of DIIS residual : -0.98982527E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91726361E-05. + Largest element of DIIS residual : 0.37405603E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27592645E-05. + Largest element of DIIS residual : -0.29270014E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17416238E-05. + Largest element of DIIS residual : 0.12685801E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13936256E-05. + Largest element of DIIS residual : -0.13571452E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.71946324E-06. + Largest element of DIIS residual : -0.54961239E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9946.24/ 565.39 seconds. +--executable xlambda finished with status 0 in 565.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.142227395967666 0.0000000000D+00 + + + calling reload -8818175990601 -8818175990969 -8818175836457 -8818175701033 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000455 + E(SCF)= -1826.142227395967666 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3562210096 -7111.8643338675 A1' A1 (1) + 2 2 -31.9406085523 -869.1481453469 A1' A1 (1) + 3 225 -27.4252948190 -746.2802121781 A2'' B2 (3) + 4 3 -27.4148023763 -745.9946982954 E' A1 (1) + 5 135 -27.4148023763 -745.9946982954 E' B1 (2) + 6 226 -20.6807377098 -562.7514828152 E B2 (3) + 7 4 -20.6807374520 -562.7514758006 E A1 (1) + 8 5 -20.6580159743 -562.1331929613 A1 (1) + 9 6 -20.6580159506 -562.1331923152 A1 (1) + 10 136 -20.6580159506 -562.1331923152 B1 (2) + 11 227 -11.4023592183 -310.2739683530 E B2 (3) + 12 7 -11.4023586956 -310.2739541305 E A1 (1) + 13 8 -11.3878611862 -309.8794568444 A1 (1) + 14 9 -11.3878588509 -309.8793932982 A1 (1) + 15 137 -11.3878588509 -309.8793932982 B1 (2) + 16 10 -4.1344572304 -112.5043008477 A1' A1 (1) + 17 228 -2.7230041159 -74.0967089973 A2'' B2 (3) + 18 11 -2.7112687490 -73.7773734286 E' A1 (1) + 19 138 -2.7112687490 -73.7773734286 E' B1 (2) + 20 12 -1.5280987948 -41.5816821774 A1' A1 (1) + 21 229 -1.5279394171 -41.5773452915 A2'' B2 (3) + 22 13 -1.5064162314 -40.9916696316 A1' A1 (1) + 23 14 -1.5062007262 -40.9858054391 E' A1 (1) + 24 139 -1.5062007262 -40.9858054391 E' B1 (2) + 25 15 -0.8661863080 -23.5701277236 A1' A1 (1) + 26 230 -0.8262647542 -22.4838070169 A2'' B2 (3) + 27 16 -0.8076976519 -21.9785704784 E' A1 (1) + 28 140 -0.8076976519 -21.9785704784 E' B1 (2) + 29 17 -0.8068431234 -21.9553175751 A1' A1 (1) + 30 18 -0.7321921804 -19.9239621425 A1' A1 (1) + 31 231 -0.6742815462 -18.3481336719 E'' B2 (3) + 32 315 -0.6742815462 -18.3481336719 E'' A2 (4) + 33 232 -0.6702773723 -18.2391745619 A2'' B2 (3) + 34 19 -0.6698452786 -18.2274166937 E' A1 (1) + 35 141 -0.6698452786 -18.2274166937 E' B1 (2) + 36 142 -0.6492115067 -17.6659432158 E' B1 (2) + 37 20 -0.6492115067 -17.6659432158 E' A1 (1) + 38 143 -0.6378619575 -17.3571062816 A2' B1 (2) + 39 233 -0.6310438748 -17.1715768204 E'' B2 (3) + 40 316 -0.6310438748 -17.1715768204 E'' A2 (4) + 41 21 -0.6255587556 -17.0223191392 E' A1 (1) + 42 144 -0.6255587556 -17.0223191392 E' B1 (2) + 43 22 -0.6082453272 -16.5511968009 A1' A1 (1) + 44 234 -0.6033824156 -16.4188702488 A2'' B2 (3) + 45 235 -0.4817097444 -13.1079885412 E'' B2 (3) + 46 317 -0.4817097444 -13.1079885411 E'' A2 (4) + 47 145 -0.3497047739 -9.5159506782 E' B1 (2) + 48 23 -0.3497047739 -9.5159506782 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698503842 1.9007255864 A1' A1 (1) + 50 236 0.0947530240 2.5783608632 E'' B2 (3) + 51 318 0.0947530240 2.5783608632 E'' A2 (4) + 52 237 0.0993186941 2.7025990639 A2'' B2 (3) + 53 146 0.1025830365 2.7914263367 E' B1 (2) + 54 25 0.1025830365 2.7914263367 E' A1 (1) + 55 147 0.1328720106 3.6156312246 E' B1 (2) + 56 26 0.1328720106 3.6156312246 E' A1 (1) + 57 148 0.1388612556 3.7786068651 A2' B1 (2) + 58 238 0.1462799666 3.9804802560 A2'' B2 (3) + 59 149 0.1487702569 4.0482444987 E' B1 (2) + 60 27 0.1487702569 4.0482444989 E' A1 (1) + 61 319 0.2125276651 5.7831717774 E'' A2 (4) + 62 239 0.2125276651 5.7831717774 E'' B2 (3) + 63 28 0.2533429616 6.8938124589 A1' A1 (1) + 64 29 0.3279869611 8.9249789486 A1' A1 (1) + 65 150 0.3300015470 8.9797986176 E' B1 (2) + 66 30 0.3300015471 8.9797986197 E' A1 (1) + 67 31 0.3476414441 9.4598046220 A1' A1 (1) + 68 240 0.3915798289 10.6554288546 A2'' B2 (3) + 69 320 0.4085655922 11.1176349721 E'' A2 (4) + 70 241 0.4085655922 11.1176349723 E'' B2 (3) + 71 32 0.4159161140 11.3176528414 A1' A1 (1) + 72 321 0.4440114608 12.0821660943 E'' A2 (4) + 73 242 0.4440114608 12.0821660943 E'' B2 (3) + 74 151 0.4611716047 12.5491173488 E' B1 (2) + 75 33 0.4611716050 12.5491173565 E' A1 (1) + 76 152 0.4862663863 13.2319810714 E' B1 (2) + 77 34 0.4862663863 13.2319810718 E' A1 (1) + 78 243 0.5116980990 13.9240131564 A2'' B2 (3) + 79 153 0.5260682847 14.3150457907 A2' B1 (2) + 80 154 0.5564371910 15.1414257417 E' B1 (2) + 81 35 0.5564371910 15.1414257418 E' A1 (1) + 82 36 0.5889134687 16.0251501854 A1' A1 (1) + 83 322 0.6042963102 16.4437385833 E'' A2 (4) + 84 244 0.6042963102 16.4437385833 E'' B2 (3) + 85 37 0.6446260008 17.5411652574 A1' A1 (1) + 86 245 0.6485066705 17.6467636491 A2'' B2 (3) + 87 155 0.6679882192 18.1768835387 E' B1 (2) + 88 38 0.6679882196 18.1768835494 E' A1 (1) + 89 156 0.6936854001 18.8761393805 E' B1 (2) + 90 39 0.6936854001 18.8761393811 E' A1 (1) + 91 40 0.7114871671 19.3605500872 A1' A1 (1) + 92 246 0.7240210216 19.7016136071 A2'' B2 (3) + 93 247 0.7544613421 20.5299368392 A2'' B2 (3) + 94 41 0.7619978411 20.7350154046 A1' A1 (1) + 95 157 0.7620332565 20.7359791049 E' B1 (2) + 96 42 0.7620332565 20.7359791050 E' A1 (1) + 97 323 0.8180001257 22.2589150404 A1'' A2 (4) + 98 43 0.8404695269 22.8703385338 E' A1 (1) + 99 158 0.8404695269 22.8703385338 E' B1 (2) + 100 324 0.8464474760 23.0330067980 E'' A2 (4) + 101 248 0.8464474760 23.0330067980 E'' B2 (3) + 102 325 0.8696567736 23.6645638929 E'' A2 (4) + 103 249 0.8696567736 23.6645638929 E'' B2 (3) + 104 159 0.8891030068 24.1937228014 E' B1 (2) + 105 44 0.8891030069 24.1937228020 E' A1 (1) + 106 45 0.8927812620 24.2938132116 A1' A1 (1) + 107 160 0.9017116564 24.5368215987 A2' B1 (2) + 108 250 0.9171476507 24.9568563572 A2'' B2 (3) + 109 161 0.9443525283 25.6971387121 E' B1 (2) + 110 46 0.9443525283 25.6971387129 E' A1 (1) + 111 326 0.9782137604 26.6185496821 E'' A2 (4) + 112 251 0.9782137604 26.6185496822 E'' B2 (3) + 113 327 0.9940559041 27.0496363281 E'' A2 (4) + 114 252 0.9940559041 27.0496363281 E'' B2 (3) + 115 253 1.0677401669 29.0546870522 A2'' B2 (3) + 116 47 1.0783442507 29.3432388427 A1' A1 (1) + 117 162 1.0885825916 29.6218382617 E' B1 (2) + 118 48 1.0885825921 29.6218382751 E' A1 (1) + 119 163 1.1168480091 30.3909793752 E' B1 (2) + 120 49 1.1168480095 30.3909793859 E' A1 (1) + 121 328 1.1439649540 31.1288689582 E'' A2 (4) + 122 254 1.1439649540 31.1288689584 E'' B2 (3) + 123 164 1.1703314038 31.8463365332 A2' B1 (2) + 124 50 1.2005850070 32.6695789303 A1' A1 (1) + 125 165 1.2496925746 34.0058637796 E' B1 (2) + 126 51 1.2496925753 34.0058637983 E' A1 (1) + 127 52 1.2903093990 35.1111037601 A1' A1 (1) + 128 255 1.2942328300 35.2178657459 A2'' B2 (3) + 129 166 1.3326271015 36.2626269884 E' B1 (2) + 130 53 1.3326271018 36.2626269974 E' A1 (1) + 131 54 1.3600589208 37.0090847395 A1' A1 (1) + 132 256 1.4460333853 39.3485688565 E'' B2 (3) + 133 329 1.4460333853 39.3485688565 E'' A2 (4) + 134 167 1.4881158793 40.4936917356 E' B1 (2) + 135 55 1.4881158796 40.4936917432 E' A1 (1) + 136 257 1.4882644812 40.4977353994 A2'' B2 (3) + 137 56 1.5029967582 40.8986210361 A1' A1 (1) + 138 168 1.5645224770 42.5728209597 E' B1 (2) + 139 57 1.5645224770 42.5728209597 E' A1 (1) + 140 258 1.6134378601 43.9038762036 A2'' B2 (3) + 141 259 1.7171946748 46.7272426689 E'' B2 (3) + 142 330 1.7171946748 46.7272426689 E'' A2 (4) + 143 58 1.7538768094 47.7254142968 A1' A1 (1) + 144 169 1.7574944730 47.8238559271 E' B1 (2) + 145 59 1.7574944730 47.8238559278 E' A1 (1) + 146 331 1.7739010674 48.2703020587 A1'' A2 (4) + 147 332 1.8327696661 49.8721980694 E'' A2 (4) + 148 260 1.8327696661 49.8721980694 E'' B2 (3) + 149 261 1.8794800560 51.1432523968 E'' B2 (3) + 150 333 1.8794800560 51.1432523969 E'' A2 (4) + 151 170 1.8903073198 51.4378772233 E' B1 (2) + 152 60 1.8903073198 51.4378772238 E' A1 (1) + 153 61 1.9435456199 52.8865650186 A1' A1 (1) + 154 171 1.9551238937 53.2016258657 E' B1 (2) + 155 62 1.9551238937 53.2016258671 E' A1 (1) + 156 63 2.0419984145 55.5656017591 A1' A1 (1) + 157 172 2.1844932106 59.4430822896 A2' B1 (2) + 158 173 2.1889884545 59.5654040925 E' B1 (2) + 159 64 2.1889884545 59.5654040946 E' A1 (1) + 160 262 2.1933243944 59.6833910164 A2'' B2 (3) + 161 263 2.2205445866 60.4240901032 E'' B2 (3) + 162 334 2.2205445866 60.4240901032 E'' A2 (4) + 163 174 2.2939972016 62.4228373717 E' B1 (2) + 164 65 2.2939972017 62.4228373727 E' A1 (1) + 165 264 2.2948327040 62.4455725488 E'' B2 (3) + 166 335 2.2948327041 62.4455725489 E'' A2 (4) + 167 66 2.2971099402 62.5075392947 A1' A1 (1) + 168 265 2.3483239585 63.9011435828 A2'' B2 (3) + 169 175 2.3857909223 64.9206714979 A2' B1 (2) + 170 266 2.3859878660 64.9260306102 E'' B2 (3) + 171 336 2.3859878660 64.9260306104 E'' A2 (4) + 172 67 2.3978245840 65.2481240802 A1' A1 (1) + 173 176 2.4102268746 65.5856075670 E' B1 (2) + 174 68 2.4102268747 65.5856075689 E' A1 (1) + 175 267 2.4374738507 66.3270354781 A2'' B2 (3) + 176 268 2.5012641988 68.0628590984 E'' B2 (3) + 177 337 2.5012641988 68.0628590985 E'' A2 (4) + 178 177 2.5253455766 68.7181467011 E' B1 (2) + 179 69 2.5253455766 68.7181467015 E' A1 (1) + 180 70 2.5268901159 68.7601757521 A1' A1 (1) + 181 178 2.5437665332 69.2194064141 E' B1 (2) + 182 71 2.5437665332 69.2194064142 E' A1 (1) + 183 269 2.5497225982 69.3814791836 A2'' B2 (3) + 184 179 2.5900952375 70.4800745511 E' B1 (2) + 185 72 2.5900952377 70.4800745543 E' A1 (1) + 186 73 2.6289144467 71.5363989352 A1' A1 (1) + 187 270 2.7301329017 74.2906931216 E'' B2 (3) + 188 338 2.7301329017 74.2906931216 E'' A2 (4) + 189 180 2.7478530903 74.7728839672 A2' B1 (2) + 190 271 2.7708153686 75.3977193265 A2'' B2 (3) + 191 181 2.7915248251 75.9612522867 E' B1 (2) + 192 74 2.7915248253 75.9612522916 E' A1 (1) + 193 75 2.8082392874 76.4160759280 A1' A1 (1) + 194 339 2.8556013837 77.7048640894 A1'' A2 (4) + 195 182 2.8559860362 77.7153310162 A2' B1 (2) + 196 183 2.9035389380 79.0093112593 E' B1 (2) + 197 76 2.9035389381 79.0093112607 E' A1 (1) + 198 272 2.9193626412 79.4398961143 A2'' B2 (3) + 199 273 2.9224076742 79.5227556733 E'' B2 (3) + 200 340 2.9224076742 79.5227556733 E'' A2 (4) + 201 77 2.9266354725 79.6377999145 A1' A1 (1) + 202 184 2.9384062978 79.9581003555 A2' B1 (2) + 203 185 2.9832986366 81.1796829979 E' B1 (2) + 204 78 2.9832986366 81.1796829984 E' A1 (1) + 205 274 2.9833569817 81.1812706484 A2'' B2 (3) + 206 186 3.0794158725 83.7951659544 E' B1 (2) + 207 79 3.0794158725 83.7951659556 E' A1 (1) + 208 341 3.0999432045 84.3537430564 A1'' A2 (4) + 209 275 3.1200737667 84.9015235031 E'' B2 (3) + 210 342 3.1200737667 84.9015235031 E'' A2 (4) + 211 343 3.1704784979 86.2731059684 E'' A2 (4) + 212 276 3.1704784979 86.2731059684 E'' B2 (3) + 213 187 3.1749733660 86.3954175477 E' B1 (2) + 214 80 3.1749733660 86.3954175478 E' A1 (1) + 215 277 3.1869668565 86.7217770143 A2'' B2 (3) + 216 81 3.2221432962 87.6789766032 A1' A1 (1) + 217 344 3.2557052309 88.5922432753 A1'' A2 (4) + 218 345 3.3192335262 90.3209360757 E'' A2 (4) + 219 278 3.3192335262 90.3209360757 E'' B2 (3) + 220 82 3.3406972490 90.9049936664 A1' A1 (1) + 221 188 3.3473994391 91.0873695305 E' B1 (2) + 222 83 3.3473994391 91.0873695308 E' A1 (1) + 223 346 3.3638226744 91.5342684830 E'' A2 (4) + 224 279 3.3638226744 91.5342684831 E'' B2 (3) + 225 189 3.3754026902 91.8493767333 E' B1 (2) + 226 84 3.3754026903 91.8493767339 E' A1 (1) + 227 190 3.3834149478 92.0674013468 E' B1 (2) + 228 85 3.3834149481 92.0674013535 E' A1 (1) + 229 347 3.3940955910 92.3580364238 E'' A2 (4) + 230 280 3.3940955910 92.3580364238 E'' B2 (3) + 231 86 3.4612291034 94.1848321673 A1' A1 (1) + 232 191 3.4618003688 94.2003770886 A2' B1 (2) + 233 281 3.4839120439 94.8020663583 A2'' B2 (3) + 234 87 3.5291797393 96.0338629739 A1' A1 (1) + 235 348 3.5327973057 96.1323019606 E'' A2 (4) + 236 282 3.5327973057 96.1323019606 E'' B2 (3) + 237 88 3.6068651666 98.1477909198 E' A1 (1) + 238 192 3.6068651666 98.1477909198 E' B1 (2) + 239 193 3.7802762557 102.8665465512 E' B1 (2) + 240 89 3.7802762561 102.8665465630 E' A1 (1) + 241 283 3.7915473420 103.1732484024 A2'' B2 (3) + 242 90 3.8341753605 104.3332157569 A1' A1 (1) + 243 194 3.8688880116 105.2777950140 E' B1 (2) + 244 91 3.8688880117 105.2777950175 E' A1 (1) + 245 284 3.8727064618 105.3817003272 E'' B2 (3) + 246 349 3.8727064618 105.3817003273 E'' A2 (4) + 247 285 3.9160026235 106.5598487839 A2'' B2 (3) + 248 195 3.9931193508 108.6583016165 E' B1 (2) + 249 92 3.9931193508 108.6583016166 E' A1 (1) + 250 196 4.0510008502 110.2333372897 A2' B1 (2) + 251 93 4.0746918075 110.8780010102 E' A1 (1) + 252 197 4.0746918075 110.8780010102 E' B1 (2) + 253 286 4.0931374298 111.3799319111 E'' B2 (3) + 254 350 4.0931374298 111.3799319111 E'' A2 (4) + 255 287 4.1055012517 111.7163686102 A2'' B2 (3) + 256 94 4.1251178162 112.2501624673 A1' A1 (1) + 257 95 4.2859604330 116.6269125786 A1' A1 (1) + 258 288 4.6386648728 126.2244883174 E'' B2 (3) + 259 351 4.6386648728 126.2244883175 E'' A2 (4) + 260 198 4.6430803341 126.3446391293 E' B1 (2) + 261 96 4.6430803341 126.3446391294 E' A1 (1) + 262 289 4.6743399087 127.1952553981 A2'' B2 (3) + 263 199 4.6760220221 127.2410280297 E' B1 (2) + 264 97 4.6760220221 127.2410280301 E' A1 (1) + 265 352 4.6866849835 127.5311819618 E'' A2 (4) + 266 290 4.6866849835 127.5311819620 E'' B2 (3) + 267 200 4.7038354469 127.9978697957 A2' B1 (2) + 268 98 4.7764967254 129.9750837039 A1' A1 (1) + 269 291 4.9403797665 134.4345679682 A2'' B2 (3) + 270 99 4.9466096181 134.6040908496 A1' A1 (1) + 271 201 4.9831083894 135.5972729069 E' B1 (2) + 272 100 4.9831083895 135.5972729113 E' A1 (1) + 273 202 5.1127503470 139.1250099219 E' B1 (2) + 274 101 5.1127503472 139.1250099249 E' A1 (1) + 275 102 5.1182544705 139.2747847348 A1' A1 (1) + 276 103 5.3564777280 145.7571691297 A1' A1 (1) + 277 292 5.3948355092 146.8009374215 A2'' B2 (3) + 278 353 5.5053873468 149.8092058581 A1'' A2 (4) + 279 203 5.5055203003 149.8128237090 A2' B1 (2) + 280 104 5.5066595297 149.8438237147 A1' A1 (1) + 281 293 5.5072279539 149.8592913254 A2'' B2 (3) + 282 204 5.5245340318 150.3302136446 A2' B1 (2) + 283 294 5.5250137522 150.3432675016 E'' B2 (3) + 284 354 5.5250137522 150.3432675016 E'' A2 (4) + 285 205 5.5252665894 150.3501475511 E' B1 (2) + 286 105 5.5252665894 150.3501475511 E' A1 (1) + 287 295 5.5264271846 150.3817289535 A2'' B2 (3) + 288 296 5.6842442797 154.6761504344 E'' B2 (3) + 289 355 5.6842442797 154.6761504347 E'' A2 (4) + 290 206 5.8561547731 159.3540727797 E' B1 (2) + 291 106 5.8561547731 159.3540727798 E' A1 (1) + 292 356 5.9001399439 160.5509701267 A1'' A2 (4) + 293 297 5.9029994286 160.6287806619 E'' B2 (3) + 294 357 5.9029994286 160.6287806619 E'' A2 (4) + 295 107 5.9249193935 161.2252532304 A1' A1 (1) + 296 108 5.9251933711 161.2327085411 E' A1 (1) + 297 207 5.9251933711 161.2327085411 E' B1 (2) + 298 298 5.9731391106 162.5373784400 E'' B2 (3) + 299 358 5.9731391106 162.5373784401 E'' A2 (4) + 300 208 6.1782121878 168.1177005690 E' B1 (2) + 301 109 6.1782121878 168.1177005697 E' A1 (1) + 302 110 6.4176801620 174.6339554270 A1' A1 (1) + 303 299 6.7349656961 183.2677337437 E'' B2 (3) + 304 359 6.7349656961 183.2677337437 E'' A2 (4) + 305 209 6.7390172479 183.3779820723 E' B1 (2) + 306 111 6.7390172479 183.3779820723 E' A1 (1) + 307 300 6.7424166706 183.4704850669 E'' B2 (3) + 308 360 6.7424166706 183.4704850669 E'' A2 (4) + 309 361 6.7526781983 183.7497154301 A1'' A2 (4) + 310 301 6.7618998727 184.0006499489 E'' B2 (3) + 311 362 6.7618998727 184.0006499489 E'' A2 (4) + 312 210 6.7693461080 184.2032723114 E' B1 (2) + 313 112 6.7693461080 184.2032723115 E' A1 (1) + 314 113 6.7815749260 184.5360353659 A1' A1 (1) + 315 302 6.8076524591 185.2456411198 A2'' B2 (3) + 316 211 6.8346359086 185.9798981077 A2' B1 (2) + 317 212 6.8418482447 186.1761557516 E' B1 (2) + 318 114 6.8418482447 186.1761557516 E' A1 (1) + 319 213 6.8641911435 186.7841369362 E' B1 (2) + 320 115 6.8641911435 186.7841369363 E' A1 (1) + 321 116 6.9607537262 189.4117383956 A1' A1 (1) + 322 303 6.9706570540 189.6812216462 E'' B2 (3) + 323 363 6.9706570540 189.6812216463 E'' A2 (4) + 324 304 6.9765595052 189.8418355100 A2'' B2 (3) + 325 214 7.0202759661 191.0314208881 E' B1 (2) + 326 117 7.0202759662 191.0314208894 E' A1 (1) + 327 118 7.0898845711 192.9255673255 A1' A1 (1) + 328 364 7.2675201253 197.7592764972 E'' A2 (4) + 329 305 7.2675201253 197.7592764972 E'' B2 (3) + 330 215 7.2717053501 197.8731622525 E' B1 (2) + 331 119 7.2717053501 197.8731622526 E' A1 (1) + 332 306 7.2871698177 198.2939718111 A2'' B2 (3) + 333 365 7.2893057733 198.3520941181 E'' A2 (4) + 334 307 7.2893057733 198.3520941181 E'' B2 (3) + 335 216 7.2978791455 198.5853874348 E' B1 (2) + 336 120 7.2978791455 198.5853874350 E' A1 (1) + 337 217 7.2994901585 198.6292253278 A2' B1 (2) + 338 121 7.4612048662 203.0297062413 A1' A1 (1) + 339 308 7.5021049067 204.1426529245 A2'' B2 (3) + 340 218 7.5114360924 204.3965673954 E' B1 (2) + 341 122 7.5114360924 204.3965673961 E' A1 (1) + 342 123 7.5366785551 205.0834497250 A1' A1 (1) + 343 124 8.0460694133 218.9446796690 A1' A1 (1) + 344 125 8.2006397788 223.1507531454 E' A1 (1) + 345 219 8.2006397788 223.1507531456 E' B1 (2) + 346 126 8.2235552335 223.7743143708 A1' A1 (1) + 347 309 8.3525017418 227.2831272443 A2'' B2 (3) + 348 366 8.9664231316 243.9887775609 A1'' A2 (4) + 349 220 9.0704018233 246.8181816059 E' B1 (2) + 350 127 9.0704018233 246.8181816060 E' A1 (1) + 351 310 9.0987676657 247.5900554179 A2'' B2 (3) + 352 311 9.1430927446 248.7962021348 E'' B2 (3) + 353 367 9.1430927446 248.7962021348 E'' A2 (4) + 354 221 9.2297387833 251.1539607148 E' B1 (2) + 355 128 9.2297387833 251.1539607153 E' A1 (1) + 356 129 9.4607644182 257.4404878417 A1' A1 (1) + 357 312 9.6377906736 262.2576171487 E'' B2 (3) + 358 368 9.6377906736 262.2576171487 E'' A2 (4) + 359 222 9.8566180178 268.2122119089 A2' B1 (2) + 360 223 9.9812029807 271.6023411021 E' B1 (2) + 361 130 9.9812029808 271.6023411026 E' A1 (1) + 362 131 10.1916482334 277.3288475559 A1' A1 (1) + 363 313 10.2986477258 280.2404517676 A2'' B2 (3) + 364 132 14.6624082984 398.9844137753 A1' A1 (1) + 365 133 14.8385252287 403.7767990881 A1' A1 (1) + 366 224 14.8961212914 405.3440676344 E' B1 (2) + 367 134 14.8961212916 405.3440676388 E' A1 (1) + 368 314 15.0532015096 409.6184376742 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 26.20/ 6.39 seconds. +--executable xvscf finished with status 0 in 6.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50218162 AO integrals were read. + 58764826 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99181479 AO integrals were read. + 116397937 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191070157 AO integrals were read. + 227974489 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145971404 AO integrals were read. + 175752305 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3562210 1 185 1.9551239 2 + 2 -31.9406086 1 186 2.1844932 2 + 3 -27.4148024 1 187 2.1889885 2 + 4 -20.6807375 1 188 2.2939972 2 + 5 -20.6580160 1 189 2.3857909 2 + 6 -20.6580160 1 190 2.4102269 2 + 7 -11.4023587 1 191 2.5253456 2 + 8 -11.3878612 1 192 2.5437665 2 + 9 -11.3878589 1 193 2.5900952 2 + 10 -4.1344572 1 194 2.7478531 2 + 11 -2.7112687 1 195 2.7915248 2 + 12 -1.5280988 1 196 2.8559860 2 + 13 -1.5064162 1 197 2.9035389 2 + 14 -1.5062007 1 198 2.9384063 2 + 15 -0.8661863 1 199 2.9832986 2 + 16 -0.8076977 1 200 3.0794159 2 + 17 -0.8068431 1 201 3.1749734 2 + 18 -0.7321922 1 202 3.3473994 2 + 19 -0.6698453 1 203 3.3754027 2 + 20 -0.6492115 1 204 3.3834149 2 + 21 -0.6255588 1 205 3.4618004 2 + 22 -0.6082453 1 206 3.6068652 2 + 23 -0.3497048 1 207 3.7802763 2 + 24 -27.4148024 2 208 3.8688880 2 + 25 -20.6580160 2 209 3.9931194 2 + 26 -11.3878589 2 210 4.0510009 2 + 27 -2.7112687 2 211 4.0746918 2 + 28 -1.5062007 2 212 4.6430803 2 + 29 -0.8076977 2 213 4.6760220 2 + 30 -0.6698453 2 214 4.7038354 2 + 31 -0.6492115 2 215 4.9831084 2 + 32 -0.6378620 2 216 5.1127503 2 + 33 -0.6255588 2 217 5.5055203 2 + 34 -0.3497048 2 218 5.5245340 2 + 35 -27.4252948 3 219 5.5252666 2 + 36 -20.6807377 3 220 5.8561548 2 + 37 -11.4023592 3 221 5.9251934 2 + 38 -2.7230041 3 222 6.1782122 2 + 39 -1.5279394 3 223 6.7390172 2 + 40 -0.8262648 3 224 6.7693461 2 + 41 -0.6742815 3 225 6.8346359 2 + 42 -0.6702774 3 226 6.8418482 2 + 43 -0.6310439 3 227 6.8641911 2 + 44 -0.6033824 3 228 7.0202760 2 + 45 -0.4817097 3 229 7.2717054 2 + 46 -0.6742815 4 230 7.2978791 2 + 47 -0.6310439 4 231 7.2994902 2 + 48 -0.4817097 4 232 7.5114361 2 + 49 0.0698504 1 233 8.2006398 2 + 50 0.1025830 1 234 9.0704018 2 + 51 0.1328720 1 235 9.2297388 2 + 52 0.1487703 1 236 9.8566180 2 + 53 0.2533430 1 237 9.9812030 2 + 54 0.3279870 1 238 14.8961213 2 + 55 0.3300015 1 239 0.0947530 3 + 56 0.3476414 1 240 0.0993187 3 + 57 0.4159161 1 241 0.1462800 3 + 58 0.4611716 1 242 0.2125277 3 + 59 0.4862664 1 243 0.3915798 3 + 60 0.5564372 1 244 0.4085656 3 + 61 0.5889135 1 245 0.4440115 3 + 62 0.6446260 1 246 0.5116981 3 + 63 0.6679882 1 247 0.6042963 3 + 64 0.6936854 1 248 0.6485067 3 + 65 0.7114872 1 249 0.7240210 3 + 66 0.7619978 1 250 0.7544613 3 + 67 0.7620333 1 251 0.8464475 3 + 68 0.8404695 1 252 0.8696568 3 + 69 0.8891030 1 253 0.9171477 3 + 70 0.8927813 1 254 0.9782138 3 + 71 0.9443525 1 255 0.9940559 3 + 72 1.0783443 1 256 1.0677402 3 + 73 1.0885826 1 257 1.1439650 3 + 74 1.1168480 1 258 1.2942328 3 + 75 1.2005850 1 259 1.4460334 3 + 76 1.2496926 1 260 1.4882645 3 + 77 1.2903094 1 261 1.6134379 3 + 78 1.3326271 1 262 1.7171947 3 + 79 1.3600589 1 263 1.8327697 3 + 80 1.4881159 1 264 1.8794801 3 + 81 1.5029968 1 265 2.1933244 3 + 82 1.5645225 1 266 2.2205446 3 + 83 1.7538768 1 267 2.2948327 3 + 84 1.7574945 1 268 2.3483240 3 + 85 1.8903073 1 269 2.3859879 3 + 86 1.9435456 1 270 2.4374739 3 + 87 1.9551239 1 271 2.5012642 3 + 88 2.0419984 1 272 2.5497226 3 + 89 2.1889885 1 273 2.7301329 3 + 90 2.2939972 1 274 2.7708154 3 + 91 2.2971099 1 275 2.9193626 3 + 92 2.3978246 1 276 2.9224077 3 + 93 2.4102269 1 277 2.9833570 3 + 94 2.5253456 1 278 3.1200738 3 + 95 2.5268901 1 279 3.1704785 3 + 96 2.5437665 1 280 3.1869669 3 + 97 2.5900952 1 281 3.3192335 3 + 98 2.6289144 1 282 3.3638227 3 + 99 2.7915248 1 283 3.3940956 3 + 100 2.8082393 1 284 3.4839120 3 + 101 2.9035389 1 285 3.5327973 3 + 102 2.9266355 1 286 3.7915473 3 + 103 2.9832986 1 287 3.8727065 3 + 104 3.0794159 1 288 3.9160026 3 + 105 3.1749734 1 289 4.0931374 3 + 106 3.2221433 1 290 4.1055013 3 + 107 3.3406972 1 291 4.6386649 3 + 108 3.3473994 1 292 4.6743399 3 + 109 3.3754027 1 293 4.6866850 3 + 110 3.3834149 1 294 4.9403798 3 + 111 3.4612291 1 295 5.3948355 3 + 112 3.5291797 1 296 5.5072280 3 + 113 3.6068652 1 297 5.5250138 3 + 114 3.7802763 1 298 5.5264272 3 + 115 3.8341754 1 299 5.6842443 3 + 116 3.8688880 1 300 5.9029994 3 + 117 3.9931194 1 301 5.9731391 3 + 118 4.0746918 1 302 6.7349657 3 + 119 4.1251178 1 303 6.7424167 3 + 120 4.2859604 1 304 6.7618999 3 + 121 4.6430803 1 305 6.8076525 3 + 122 4.6760220 1 306 6.9706571 3 + 123 4.7764967 1 307 6.9765595 3 + 124 4.9466096 1 308 7.2675201 3 + 125 4.9831084 1 309 7.2871698 3 + 126 5.1127503 1 310 7.2893058 3 + 127 5.1182545 1 311 7.5021049 3 + 128 5.3564777 1 312 8.3525017 3 + 129 5.5066595 1 313 9.0987677 3 + 130 5.5252666 1 314 9.1430927 3 + 131 5.8561548 1 315 9.6377907 3 + 132 5.9249194 1 316 10.2986477 3 + 133 5.9251934 1 317 15.0532015 3 + 134 6.1782122 1 318 0.0947530 4 + 135 6.4176802 1 319 0.2125277 4 + 136 6.7390172 1 320 0.4085656 4 + 137 6.7693461 1 321 0.4440115 4 + 138 6.7815749 1 322 0.6042963 4 + 139 6.8418482 1 323 0.8180001 4 + 140 6.8641911 1 324 0.8464475 4 + 141 6.9607537 1 325 0.8696568 4 + 142 7.0202760 1 326 0.9782138 4 + 143 7.0898846 1 327 0.9940559 4 + 144 7.2717054 1 328 1.1439650 4 + 145 7.2978791 1 329 1.4460334 4 + 146 7.4612049 1 330 1.7171947 4 + 147 7.5114361 1 331 1.7739011 4 + 148 7.5366786 1 332 1.8327697 4 + 149 8.0460694 1 333 1.8794801 4 + 150 8.2006398 1 334 2.2205446 4 + 151 8.2235552 1 335 2.2948327 4 + 152 9.0704018 1 336 2.3859879 4 + 153 9.2297388 1 337 2.5012642 4 + 154 9.4607644 1 338 2.7301329 4 + 155 9.9812030 1 339 2.8556014 4 + 156 10.1916482 1 340 2.9224077 4 + 157 14.6624083 1 341 3.0999432 4 + 158 14.8385252 1 342 3.1200738 4 + 159 14.8961213 1 343 3.1704785 4 + 160 0.1025830 2 344 3.2557052 4 + 161 0.1328720 2 345 3.3192335 4 + 162 0.1388613 2 346 3.3638227 4 + 163 0.1487703 2 347 3.3940956 4 + 164 0.3300015 2 348 3.5327973 4 + 165 0.4611716 2 349 3.8727065 4 + 166 0.4862664 2 350 4.0931374 4 + 167 0.5260683 2 351 4.6386649 4 + 168 0.5564372 2 352 4.6866850 4 + 169 0.6679882 2 353 5.5053873 4 + 170 0.6936854 2 354 5.5250138 4 + 171 0.7620333 2 355 5.6842443 4 + 172 0.8404695 2 356 5.9001399 4 + 173 0.8891030 2 357 5.9029994 4 + 174 0.9017117 2 358 5.9731391 4 + 175 0.9443525 2 359 6.7349657 4 + 176 1.0885826 2 360 6.7424167 4 + 177 1.1168480 2 361 6.7526782 4 + 178 1.1703314 2 362 6.7618999 4 + 179 1.2496926 2 363 6.9706571 4 + 180 1.3326271 2 364 7.2675201 4 + 181 1.4881159 2 365 7.2893058 4 + 182 1.5645225 2 366 8.9664231 4 + 183 1.7574945 2 367 9.1430927 4 + 184 1.8903073 2 368 9.6377907 4 +------------------------------------------------------------------------ + -261.35622100960370 -31.940608552333956 -27.414802376250108 -20.680737451979628 -20.658015974348089 -20.658015950604288 -11.402358695607232 -11.387861186225361 -11.387858850947975 -4.1344572304123162 -2.7112687489673326 -1.5280987947657629 -1.5064162313625906 -1.5062007262422608 -0.86618630803014840 -0.80769765194722343 -0.80684312342123465 -0.73219218036864420 -0.66984527856322762 -0.64921150667317840 -0.62555875564846686 -0.60824532724239166 -0.34970477385588383 -27.414802376250030 -20.658015950603549 -11.387858850947561 -2.7112687489670844 -1.5062007262420627 -0.80769765194713006 -0.66984527856293685 -0.64921150667347682 -0.63786195749283814 -0.62555875564819430 -0.34970477385663162 -27.425294819008535 -20.680737709761566 -11.402359218276283 -2.7230041158912668 -1.5279394171311971 -0.82626475421513679 -0.67428154615120817 -0.67027737229777851 -0.63104387483798452 -0.60338241564166817 -0.48170974435549224 -0.67428154615094471 -0.63104387483765512 -0.48170974435443681 6.9850384249251996E-002 0.10258303650689946 0.13287201063820778 0.14877025689574402 0.25334296156842090 0.32798696109747932 0.33000154706303014 0.34764144413063569 0.41591611404193451 0.46117160498694265 0.48626638628659641 0.55643719097986366 0.58891346866832106 0.64462600080207055 0.66798821956935794 0.69368540009952362 0.71148716706686455 0.76199784111788571 0.76203325645575160 0.84046952694961952 0.88910300686730392 0.89278126196145047 0.94435252832007388 1.0783442506899390 1.0885825920606698 1.1168480094960469 1.2005850070181179 1.2496925752886032 1.2903093989729129 1.3326271018406639 1.3600589207647495 1.4881158795928953 1.5029967581912855 1.5645224770056352 1.7538768093934822 1.7574944729841517 1.8903073198327149 1.9435456199035483 1.9551238937400490 2.0419984144965446 2.1889884545384941 2.2939972016534247 2.2971099401999946 2.3978245839655377 2.4102268747149340 2.5253455765673980 2.5268901158523747 2.5437665331725046 2.5900952376519393 2.6289144467093180 2.7915248252921483 2.8082392873856135 2.9035389380710566 2.9266354725081047 2.9832986366416843 3.0794158725347920 3.1749733660301414 3.2221432962224430 3.3406972490196560 3.3473994391202697 3.3754026902536984 3.3834149480803810 3.4612291033811338 3.5291797393116791 3.6068651665741838 3.7802762561125398 3.8341753604824498 3.8688880116804949 3.9931193507996685 4.0746918074799723 4.1251178162192375 4.2859604329638925 4.6430803341430158 4.6760220220961894 4.7764967254057709 4.9466096181485613 4.9831083895328536 5.1127503471528311 5.1182544704713022 5.3564777279846041 5.5066595296555327 5.5252665893888695 5.8561547730722179 5.9249193934899802 5.9251933711343776 6.1782121878336902 6.4176801620086366 6.7390172479167338 6.7693461079766379 6.7815749259535014 6.8418482447163731 6.8641911434853196 6.9607537261646035 7.0202759661767091 7.0898845710837000 7.2717053500701470 7.2978791454971965 7.4612048662433610 7.5114360924448889 7.5366785550848210 8.0460694133241564 8.2006397787682399 8.2235552335355777 9.0704018233032375 9.2297387833379041 9.4607644182377388 9.9812029807562954 10.191648233358979 14.662408298407412 14.838525228677007 14.896121291606452 0.10258303650522198 0.13287201063808726 0.13886125558531442 0.14877025688669523 0.33000154698375911 0.46117160470281943 0.48626638627268914 0.52606828474042966 0.55643719097600375 0.66798821917845908 0.69368540007905988 0.76203325645231446 0.84046952694963573 0.88910300684858390 0.90171165640396556 0.94435252829241756 1.0885825915678209 1.1168480091024067 1.1703314037743677 1.2496925746011929 1.3326271015095692 1.4881158793130811 1.5645224770053832 1.7574944729612327 1.8903073198134688 1.9551238936909343 2.1844932106465769 2.1889884544615810 2.2939972016159031 2.3857909222629683 2.4102268746473241 2.5253455765556212 2.5437665331669299 2.5900952375365405 2.7478530903070624 2.7915248251110758 2.8559860362044938 2.9035389380215011 2.9384062978407806 2.9832986366233407 3.0794158724898488 3.1749733660242634 3.3473994391057160 3.3754026902322534 3.3834149478329398 3.4618003687617960 3.6068651665748335 3.7802762556773861 3.8688880115522060 3.9931193507970320 4.0510008502448649 4.0746918074805398 4.6430803341413913 4.6760220220801356 4.7038354468855363 4.9831083893687707 5.1127503470432343 5.5055203003398363 5.5245340317611840 5.5252665893884760 5.8561547730690489 5.9251933711344948 6.1782121878064791 6.7390172479159052 6.7693461079759700 6.8346359085768009 6.8418482447147708 6.8641911434818361 7.0202759661292085 7.2717053500670561 7.2978791454900618 7.2994901585133176 7.5114360924168038 8.2006397787790100 9.0704018233023529 9.2297387833207054 9.8566180177703036 9.9812029807384981 14.896121291442698 9.4753023955606863E-002 9.9318694097653995E-002 0.14627996664212856 0.21252766507415180 0.39157982885062231 0.40856559215894911 0.44401146081785198 0.51169809897847174 0.60429631017159757 0.64850667052504707 0.72402102155140147 0.75446134205673154 0.84644747602348269 0.86965677360096505 0.91714765068484305 0.97821376042872432 0.99405590412314937 1.0677401668683955 1.1439649539626566 1.2942328299975803 1.4460333852960969 1.4882644812325374 1.6134378601110408 1.7171946748159388 1.8327696661460910 1.8794800560135705 2.1933243943925298 2.2205445866145030 2.2948327040497345 2.3483239585228008 2.3859878660277372 2.4374738506728804 2.5012641988055062 2.5497225982106282 2.7301329017170453 2.7708153686345574 2.9193626412353852 2.9224076741820935 2.9833569817110548 3.1200737667421246 3.1704784979225002 3.1869668564643554 3.3192335262052168 3.3638226744127331 3.3940955910313844 3.4839120438935010 3.5327973057273456 3.7915473419995407 3.8727064617834253 3.9160026235176422 4.0931374297973493 4.1055012517354008 4.6386648727836386 4.6743399087215218 4.6866849835340565 4.9403797665142184 5.3948355092259446 5.5072279539241249 5.5250137522066076 5.5264271846432687 5.6842442797089294 5.9029994286090668 5.9731391105978844 6.7349656961477180 6.7424166706235678 6.7618998727175423 6.8076524591485672 6.9706570539952120 6.9765595052404290 7.2675201253170769 7.2871698177285795 7.2893057733377749 7.5021049067451973 8.3525017417652663 9.0987676656638357 9.1430927445909145 9.6377906736155037 10.298647725774821 15.053201509562589 9.4753023956242077E-002 0.21252766507405826 0.40856559215231858 0.44401146081770554 0.60429631017068064 0.81800012565467783 0.84644747602242587 0.86965677360064442 0.97821376042660535 0.99405590412232758 1.1439649539550114 1.4460333852962137 1.7171946748181244 1.7739010674012363 1.8327696661460402 1.8794800560151004 2.2205445866175295 2.2948327040561272 2.3859878660326959 2.5012641988096367 2.7301329017177163 2.8556013836996152 2.9224076741823763 3.0999432045177682 3.1200737667422720 3.1704784979219136 3.2557052308948706 3.3192335262046986 3.3638226744123347 3.3940955910309989 3.5327973057271329 3.8727064617848632 4.0931374297984515 4.6386648727853519 4.6866849835283766 5.5053873467564962 5.5250137522069656 5.6842442797203319 5.9001399438847582 5.9029994286091991 5.9731391106004548 6.7349656961477304 6.7424166706239532 6.7526781982739958 6.7618998727176676 6.9706570539984538 7.2675201253169428 7.2893057733368742 8.9664231316101866 9.1430927445914492 9.6377906736159620 + @CHECKOUT-I, Total execution time (CPU/WALL): 1867.46/ 335.56 seconds. +--executable xvtran finished with status 0 in 335.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330703698 + PPPH 198321446 + PPHH 29778459 + PHPH 15297142 + PHHH 4606643 + HHHH 182169 + + TOTAL 578889557 + @CHECKOUT-I, Total execution time (CPU/WALL): 78.65/ 72.86 seconds. +--executable xintprc finished with status 0 in 73.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.70/ 13.77 seconds. +--executable xfillfc finished with status 0 in 13.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00161 2.00137 2.00137 2.00033 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98057 1.98034 1.98034 1.98034 1.98025 + 1.96151 1.96098 1.96097 1.96097 1.96052 1.95407 1.93833 1.93833 + 1.93779 1.93758 1.93758 1.93675 1.93675 1.93554 1.93110 1.93110 + 1.93107 1.93107 1.92773 1.91646 1.89819 1.89819 1.87869 1.87869 + 0.11645 0.11645 0.10550 0.10550 0.07761 0.07573 0.07369 0.07343 + 0.07343 0.06253 0.06253 0.02728 0.02599 0.02599 0.02561 0.02370 + 0.02232 0.02232 0.01957 0.01782 0.01782 0.01545 0.01287 0.01287 + 0.01242 0.01238 0.01210 0.01156 0.01156 0.01034 0.00945 0.00945 + 0.00928 0.00913 0.00913 0.00891 0.00888 0.00888 0.00882 0.00882 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00799 0.00799 0.00757 + 0.00714 0.00714 0.00710 0.00699 0.00699 0.00690 0.00690 0.00667 + 0.00667 0.00622 0.00622 0.00558 0.00555 0.00555 0.00550 0.00539 + 0.00539 0.00456 0.00446 0.00446 0.00430 0.00400 0.00400 0.00342 + 0.00342 0.00325 0.00313 0.00313 0.00312 0.00299 0.00275 0.00275 + 0.00259 0.00259 0.00246 0.00241 0.00240 0.00240 0.00222 0.00222 + 0.00222 0.00222 0.00221 0.00181 0.00170 0.00170 0.00169 0.00165 + 0.00165 0.00149 0.00149 0.00145 0.00143 0.00143 0.00139 0.00138 + 0.00138 0.00138 0.00117 0.00116 0.00112 0.00109 0.00109 0.00104 + 0.00104 0.00093 0.00093 0.00089 0.00089 0.00089 0.00086 0.00086 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00051 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2375.17/ 390.16 seconds. +--executable xdens finished with status 0 in 390.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 158.94/ 136.31 seconds. +--executable xanti finished with status 0 in 136.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2525.01/ 82.53 seconds. +--executable xbcktrn finished with status 0 in 82.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000003 + C #2 y -2.6923735172 + C #2 z -0.0000000000 + C #3 x -2.3093802537 + C #3 z -1.3333213113 + C #4 z 1.3333213111 + O #5 y 3.3237438265 + O #5 z -0.0000000000 + O #6 x 2.8147699472 + O #6 z 1.6251081868 + O #7 z -1.6251081867 + + + FE#1 0.0000000000 0.0000000000 0.0000000003 + C #2 1 0.0000000000 -1.3461867586 -0.0000000000 + C #2 2 0.0000000000 1.3461867586 -0.0000000000 + C #3 1 -1.1546901268 0.0000000000 -0.6666606557 + C #3 2 1.1546901268 0.0000000000 -0.6666606557 + C #4 0.0000000000 0.0000000000 1.3333213111 + O #5 1 0.0000000000 1.6618719132 -0.0000000000 + O #5 2 0.0000000000 -1.6618719132 -0.0000000000 + O #6 1 1.4073849736 0.0000000000 0.8125540934 + O #6 2 -1.4073849736 0.0000000000 0.8125540934 + O #7 0.0000000000 0.0000000000 -1.6251081867 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000203 + C #2 y -17.3468384015 + C #2 z 0.0000000048 + C #3 x -17.8958763645 + C #3 z -10.3321890293 + C #4 z 10.3321890472 + O #5 y -119.1774341213 + O #5 z 0.0000000001 + O #6 x -100.9484086806 + O #6 z -58.2825909284 + O #7 z 58.2825909259 + + + FE#1 0.0000000000 0.0000000000 -0.0000000203 + C #2 1 0.0000000000 -8.6734192008 0.0000000024 + C #2 2 0.0000000000 8.6734192008 0.0000000024 + C #3 1 -8.9479381822 0.0000000000 -5.1660945146 + C #3 2 8.9479381822 0.0000000000 -5.1660945146 + C #4 0.0000000000 0.0000000000 10.3321890472 + O #5 1 0.0000000000 -59.5887170606 0.0000000000 + O #5 2 0.0000000000 59.5887170606 0.0000000000 + O #6 1 -50.4742043403 0.0000000000 -29.1412954642 + O #6 2 50.4742043403 0.0000000000 -29.1412954642 + O #7 0.0000000000 0.0000000000 58.2825909259 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000006 + C #2 y -0.9447124675 + C #2 z -0.0000000001 + C #3 x -0.7807060612 + C #3 z -0.4507408547 + C #4 z 0.4507408541 + O #5 y 1.4725439871 + O #5 z -0.0000000000 + O #6 x 1.2262521364 + O #6 z 0.7079770011 + O #7 z -0.7079770010 + + + FE#1 0.0000000000 0.0000000000 0.0000000006 + C #2 1 0.0000000000 -0.4723562338 -0.0000000001 + C #2 2 0.0000000000 0.4723562338 -0.0000000001 + C #3 1 -0.3903530306 0.0000000000 -0.2253704273 + C #3 2 0.3903530306 0.0000000000 -0.2253704273 + C #4 0.0000000000 0.0000000000 0.4507408541 + O #5 1 0.0000000000 0.7362719935 -0.0000000000 + O #5 2 0.0000000000 -0.7362719935 -0.0000000000 + O #6 1 0.6131260682 0.0000000000 0.3539885006 + O #6 2 -0.6131260682 0.0000000000 0.3539885006 + O #7 0.0000000000 0.0000000000 -0.7079770010 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.66 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000195 + C #2 y 2.1351140672 + C #2 z -0.0000000047 + C #3 x 4.7232856766 + C #3 z 2.7269902500 + C #4 z -2.7269902670 + O #5 y 68.3393603756 + O #5 z -0.0000000001 + O #6 x 57.4610464039 + O #6 z 33.1751506114 + O #7 z -33.1751506091 + + + FE#1 0.0000000000 0.0000000000 0.0000000195 + C #2 1 0.0000000000 1.0675570336 -0.0000000023 + C #2 2 0.0000000000 -1.0675570336 -0.0000000023 + C #3 1 2.3616428383 0.0000000000 1.3634951250 + C #3 2 -2.3616428383 0.0000000000 1.3634951250 + C #4 0.0000000000 0.0000000000 -2.7269902670 + O #5 1 0.0000000000 34.1696801878 -0.0000000000 + O #5 2 0.0000000000 -34.1696801878 -0.0000000000 + O #6 1 28.7305232019 0.0000000000 16.5875753057 + O #6 2 -28.7305232019 0.0000000000 16.5875753057 + O #7 0.0000000000 0.0000000000 -33.1751506091 + + + Evaluation of 2e integral derivatives required 8626.03 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0000234609 + C #2 z 0.0000000000 + C #3 x -0.0000327797 + C #3 z -0.0000189254 + C #4 z 0.0000189254 + O #5 y 0.0000535364 + O #5 z -0.0000000000 + O #6 x 0.0000456706 + O #6 z 0.0000263679 + O #7 z -0.0000263679 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0000117305 0.0000000000 + C #2 2 0.0000000000 0.0000117305 0.0000000000 + C #3 1 -0.0000163899 0.0000000000 -0.0000094627 + C #3 2 0.0000163899 0.0000000000 -0.0000094627 + C #4 0.0000000000 0.0000000000 0.0000189254 + O #5 1 0.0000000000 0.0000267682 -0.0000000000 + O #5 2 0.0000000000 -0.0000267682 -0.0000000000 + O #6 1 0.0000228353 0.0000000000 0.0000131840 + O #6 2 -0.0000228353 0.0000000000 0.0000131840 + O #7 0.0000000000 0.0000000000 -0.0000263679 + + + Molecular gradient norm 0.932E-04 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8630.67/ 594.83 seconds. +--executable xvdint finished with status 0 in 595.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 11. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000218 + 0.000000000000000 -0.000011730464079 0.000000000000260 + 0.000000000000000 0.000011730464079 0.000000000000260 + -0.000016389852120 0.000000000000000 -0.000009462685502 + 0.000016389852120 0.000000000000000 -0.000009462685502 + 0.000000000000000 0.000000000000000 0.000018925370935 + 0.000000000000000 0.000026768202034 -0.000000000000039 + 0.000000000000000 -0.000026768202034 -0.000000000000039 + 0.000022835299471 0.000000000000000 0.000013183966157 + -0.000022835299471 0.000000000000000 0.000013183966157 + 0.000000000000000 0.000000000000000 -0.000026367933050 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.423374188406215 0.000011730464079 + [rFeCE] 3.430068945627291 0.000018925371013 + [a90 ] 1.570796326794897 0.000000000000164 + [rFeCE] 3.430068945627291 0.000018925371013 + [a120 ] 2.094395102393195 -0.000000000000086 + [dn90 ] -1.570796326794897 0.000000000000642 + [rFeCE] 3.430068945627291 0.000018925371013 + [a120 ] 2.094395102393195 -0.000000000000086 + [d90 ] 1.570796326794897 -0.000000000000034 + [rFeCA] 3.423374188406215 0.000011730464079 + [a90 ] 1.570796326794897 0.000000000000164 + [dn90 ] -1.570796326794897 0.000000000000642 + [rFeOA] 5.588707835494923 -0.000026768202034 + [a90 ] 1.570796326794897 0.000000000000164 + [d90 ] 1.570796326794897 -0.000000000000034 + [rFeOA] 5.588707835494923 -0.000026768202034 + [a90 ] 1.570796326794897 0.000000000000164 + [dn90 ] -1.570796326794897 0.000000000000642 + [rFeOE] 5.600486683195715 -0.000026367932699 + [a90 ] 1.570796326794897 0.000000000000164 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.600486683195716 -0.000026367932699 + [a90 ] 1.570796326794897 0.000000000000164 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.600486683195716 -0.000026367932699 + [a90 ] 1.570796326794897 0.000000000000164 + [d0 ] -0.000000000000000 -0.000000000000000 + 10 -1 0 **** + Hessian from cycle 10 read. + BFGS update using last two gradients and previous step. + Optimization cycle 11. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.283545 0.073610 -1.111147 -0.108093 + rFeCE 0.073610 1.288902 -0.072363 -1.146836 + rFeOA -1.111147 -0.072363 1.154149 0.093441 + rFeOE -0.108093 -1.146836 0.093441 1.246394 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.649369 0.222287 0.570014 0.451655 + rFeCE 0.235203 -0.659024 -0.450363 0.554564 + rFeOA 0.681585 0.254027 -0.538905 -0.424845 + rFeOE 0.241746 -0.672121 0.426426 -0.554953 + The eigenvalues of the Hessian matrix: + 0.10369 0.12234 2.19503 2.55193 + Gradients along Hessian eigenvectors: + -0.00002 0.00000 -0.00000 0.00007 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00012. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000117305 0.0000368539 1.8115715960 1.8116084499 + rFeCE 0.0000189254 0.0000132026 1.8151143089 1.8151275115 + rFeOA -0.0000267682 0.0000464765 2.9574168104 2.9574632869 + rFeOE -0.0000263679 0.0000231077 2.9636499081 2.9636730159 +-------------------------------------------------------------------------- + Minimum force: 0.000011730 / RMS force: 0.000021838 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0268174924 0.0268174924 0.0312134595 + Rotational constants (in MHz): + 803.9683102368 803.9683102368 935.7561066825 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.42344383 0.00000000 + C 6 -2.97054845 -0.00000000 -1.71504695 + C 6 -0.00000000 0.00000000 3.43009389 + C 6 2.97054845 -0.00000000 -1.71504695 + C 6 -0.00000000 3.42344383 0.00000000 + O 8 0.00000000 -5.58879566 0.00000000 + O 8 -0.00000000 5.58879566 0.00000000 + O 8 -4.85020156 -0.00000000 -2.80026518 + O 8 -0.00000000 -0.00000000 5.60053035 + O 8 4.85020156 -0.00000000 -2.80026518 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.81161 0.00000 + C [ 3] 1.81513 2.56449 0.00000 + C [ 4] 1.81513 2.56449 3.14389 0.00000 + C [ 5] 1.81513 2.56449 3.14389 3.14389 0.00000 + C [ 6] 1.81161 3.62322 2.56449 2.56449 2.56449 + O [ 7] 2.95746 1.14585 3.47005 3.47005 3.47005 + O [ 8] 2.95746 4.76907 3.47005 3.47005 3.47005 + O [ 9] 2.96367 3.47351 1.14855 4.17822 4.17822 + O [10] 2.96367 3.47351 4.17822 1.14855 4.17822 + O [11] 2.96367 3.47351 4.17822 4.17822 1.14855 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76907 0.00000 + O [ 8] 1.14585 5.91493 0.00000 + O [ 9] 3.47351 4.18688 4.18688 0.00000 + O [10] 3.47351 4.18688 4.18688 5.13323 0.00000 + O [11] 3.47351 4.18688 4.18688 5.13323 5.13323 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0268174924 0.0312134595 0.0268174924 + Rotational constants (in MHz): + 803.9683102368 935.7561066825 803.9683102368 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 368 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.72/ 0.08 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 5 1 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 20 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 4381.11/ 199.00 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 4382.17/ 199.24 seconds. +--executable xvmol finished with status 0 in 199.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.88/ 0.12 seconds. +--executable xvmol2ja finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.142105921461507 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 1 -1826.142166557085375 0.1607221571D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 + 2 -1826.142196874893443 0.1153028261D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.50000000000000000 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0.1355724368D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.142227192931614 0.2998642534D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.142227192954806 0.2374091768D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.142227192960263 0.2072350069D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.142227192945256 0.3147488004D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.142227192953897 0.4046546476D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.142227192930704 0.3778902880D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.142227192939799 0.1637400082D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.142227192915698 0.2503928931D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.142227192908422 0.1688075235D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.142227192927066 0.2312480785D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000001364 + E(SCF)= -1826.142227192946621 0.7987746908D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + 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1.2005750348 32.6693075731 A1' A1 (1) + 125 165 1.2496932218 34.0058813905 E' B1 (2) + 126 51 1.2496932247 34.0058814699 E' A1 (1) + 127 52 1.2903043961 35.1109676256 A1' A1 (1) + 128 255 1.2942175262 35.2174493095 A2'' B2 (3) + 129 166 1.3326171196 36.2623553657 E' B1 (2) + 130 53 1.3326171211 36.2623554063 E' A1 (1) + 131 54 1.3600501789 37.0088468610 A1' A1 (1) + 132 329 1.4460175543 39.3481380744 E'' A2 (4) + 133 256 1.4460175543 39.3481380744 E'' B2 (3) + 134 167 1.4881110572 40.4935605184 E' B1 (2) + 135 55 1.4881110577 40.4935605338 E' A1 (1) + 136 257 1.4882577141 40.4975512576 A2'' B2 (3) + 137 56 1.5029934106 40.8985299431 A1' A1 (1) + 138 168 1.5645042809 42.5723258180 E' B1 (2) + 139 57 1.5645042809 42.5723258185 E' A1 (1) + 140 258 1.6134109988 43.9031452690 A2'' B2 (3) + 141 330 1.7171823569 46.7269074819 E'' A2 (4) + 142 259 1.7171823569 46.7269074820 E'' B2 (3) + 143 58 1.7538729395 47.7253089903 A1' A1 (1) + 144 169 1.7574907536 47.8237547176 E' B1 (2) + 145 59 1.7574907536 47.8237547193 E' A1 (1) + 146 331 1.7738993078 48.2702541778 A1'' A2 (4) + 147 332 1.8327596498 49.8719255110 E'' A2 (4) + 148 260 1.8327596498 49.8719255110 E'' B2 (3) + 149 333 1.8794631789 51.1427931471 E'' A2 (4) + 150 261 1.8794631789 51.1427931471 E'' B2 (3) + 151 170 1.8902943360 51.4375239150 E' B1 (2) + 152 60 1.8902943361 51.4375239172 E' A1 (1) + 153 61 1.9435279085 52.8860830669 A1' A1 (1) + 154 171 1.9551022622 53.2010372432 E' B1 (2) + 155 62 1.9551022623 53.2010372466 E' A1 (1) + 156 63 2.0419591183 55.5645324565 A1' A1 (1) + 157 172 2.1844797055 59.4427147972 A2' B1 (2) + 158 173 2.1889692790 59.5648823007 E' B1 (2) + 159 64 2.1889692792 59.5648823063 E' A1 (1) + 160 262 2.1932990815 59.6827022165 A2'' B2 (3) + 161 263 2.2205367339 60.4238764193 E'' B2 (3) + 162 334 2.2205367339 60.4238764194 E'' A2 (4) + 163 174 2.2939968827 62.4228286926 E' B1 (2) + 164 65 2.2939968827 62.4228286934 E' A1 (1) + 165 264 2.2948406086 62.4457876420 E'' B2 (3) + 166 335 2.2948406086 62.4457876421 E'' A2 (4) + 167 66 2.2970923340 62.5070602051 A1' A1 (1) + 168 265 2.3483276352 63.9012436312 A2'' B2 (3) + 169 175 2.3857947811 64.9207765022 A2' B1 (2) + 170 266 2.3859837818 64.9259194721 E'' B2 (3) + 171 336 2.3859837818 64.9259194722 E'' A2 (4) + 172 67 2.3978134996 65.2478224586 A1' A1 (1) + 173 176 2.4102294173 65.5856767562 E' B1 (2) + 174 68 2.4102294175 65.5856767628 E' A1 (1) + 175 267 2.4374730752 66.3270143777 A2'' B2 (3) + 176 268 2.5012462192 68.0623698481 E'' B2 (3) + 177 337 2.5012462192 68.0623698481 E'' A2 (4) + 178 177 2.5253347802 68.7178529177 E' B1 (2) + 179 69 2.5253347802 68.7178529185 E' A1 (1) + 180 70 2.5268835615 68.7599973982 A1' A1 (1) + 181 178 2.5437564962 69.2191332945 E' B1 (2) + 182 71 2.5437564962 69.2191332948 E' A1 (1) + 183 269 2.5497060870 69.3810298905 A2'' B2 (3) + 184 179 2.5900931967 70.4800190171 E' B1 (2) + 185 72 2.5900931969 70.4800190236 E' A1 (1) + 186 73 2.6289272954 71.5367485648 A1' A1 (1) + 187 338 2.7301296613 74.2906049457 E'' A2 (4) + 188 270 2.7301296613 74.2906049457 E'' B2 (3) + 189 180 2.7478591582 74.7730490840 A2' B1 (2) + 190 271 2.7707972386 75.3972259824 A2'' B2 (3) + 191 181 2.7915349311 75.9615272838 E' B1 (2) + 192 74 2.7915349317 75.9615272998 E' A1 (1) + 193 75 2.8082226929 76.4156243699 A1' A1 (1) + 194 339 2.8556019608 77.7048797928 A1'' A2 (4) + 195 182 2.8559893914 77.7154223156 A2' B1 (2) + 196 183 2.9035410618 79.0093690498 E' B1 (2) + 197 76 2.9035410620 79.0093690555 E' A1 (1) + 198 272 2.9193524846 79.4396197379 A2'' B2 (3) + 199 340 2.9224033275 79.5226373933 E'' A2 (4) + 200 273 2.9224033275 79.5226373933 E'' B2 (3) + 201 77 2.9266211891 79.6374112422 A1' A1 (1) + 202 184 2.9383966442 79.9578376653 A2' B1 (2) + 203 185 2.9832993079 81.1797012649 E' B1 (2) + 204 78 2.9832993080 81.1797012662 E' A1 (1) + 205 274 2.9833508726 81.1811044118 A2'' B2 (3) + 206 186 3.0794061899 83.7949024783 E' B1 (2) + 207 79 3.0794061901 83.7949024831 E' A1 (1) + 208 341 3.0999339057 84.3534900227 A1'' A2 (4) + 209 275 3.1200575026 84.9010809346 E'' B2 (3) + 210 342 3.1200575026 84.9010809346 E'' A2 (4) + 211 276 3.1704799420 86.2731452626 E'' B2 (3) + 212 343 3.1704799420 86.2731452626 E'' A2 (4) + 213 187 3.1749528257 86.3948586180 E' B1 (2) + 214 80 3.1749528257 86.3948586183 E' A1 (1) + 215 277 3.1869579973 86.7215359432 A2'' B2 (3) + 216 81 3.2221201280 87.6783461648 A1' A1 (1) + 217 344 3.2557018093 88.5921501697 A1'' A2 (4) + 218 345 3.3192206933 90.3205868755 E'' A2 (4) + 219 278 3.3192206933 90.3205868755 E'' B2 (3) + 220 82 3.3406995544 90.9050563992 A1' A1 (1) + 221 188 3.3473915053 91.0871536403 E' B1 (2) + 222 83 3.3473915053 91.0871536409 E' A1 (1) + 223 346 3.3638154637 91.5340722709 E'' A2 (4) + 224 279 3.3638154637 91.5340722709 E'' B2 (3) + 225 189 3.3753849102 91.8488929142 E' B1 (2) + 226 84 3.3753849103 91.8488929161 E' A1 (1) + 227 190 3.3834167743 92.0674510481 E' B1 (2) + 228 85 3.3834167753 92.0674510745 E' A1 (1) + 229 280 3.3940760271 92.3575040608 E'' B2 (3) + 230 347 3.3940760271 92.3575040608 E'' A2 (4) + 231 86 3.4612072900 94.1842385950 A1' A1 (1) + 232 191 3.4617820275 94.1998779985 A2' B1 (2) + 233 281 3.4838988516 94.8017073779 A2'' B2 (3) + 234 87 3.5291230277 96.0323197730 A1' A1 (1) + 235 348 3.5327764679 96.1317349337 E'' A2 (4) + 236 282 3.5327764679 96.1317349337 E'' B2 (3) + 237 192 3.6068348419 98.1469657446 E' B1 (2) + 238 88 3.6068348420 98.1469657449 E' A1 (1) + 239 193 3.7802749646 102.8665114196 E' B1 (2) + 240 89 3.7802749665 102.8665114713 E' A1 (1) + 241 283 3.7915567207 103.1735036091 A2'' B2 (3) + 242 90 3.8341632230 104.3328854791 A1' A1 (1) + 243 194 3.8688585841 105.2769942536 E' B1 (2) + 244 91 3.8688585847 105.2769942692 E' A1 (1) + 245 349 3.8726677181 105.3806460589 E'' A2 (4) + 246 284 3.8726677181 105.3806460589 E'' B2 (3) + 247 285 3.9159765907 106.5591403944 A2'' B2 (3) + 248 195 3.9930913723 108.6575402836 E' B1 (2) + 249 92 3.9930913723 108.6575402837 E' A1 (1) + 250 196 4.0509748558 110.2326299439 A2' B1 (2) + 251 197 4.0746379058 110.8765342716 E' B1 (2) + 252 93 4.0746379058 110.8765342718 E' A1 (1) + 253 350 4.0930982317 111.3788652756 E'' A2 (4) + 254 286 4.0930982317 111.3788652756 E'' B2 (3) + 255 287 4.1054537809 111.7150768621 A2'' B2 (3) + 256 94 4.1250843303 112.2492512679 A1' A1 (1) + 257 95 4.2858841108 116.6248357474 A1' A1 (1) + 258 351 4.6386508339 126.2241062988 E'' A2 (4) + 259 288 4.6386508339 126.2241062989 E'' B2 (3) + 260 198 4.6430648297 126.3442172315 E' B1 (2) + 261 96 4.6430648297 126.3442172316 E' A1 (1) + 262 289 4.6743200312 127.1947145035 A2'' B2 (3) + 263 199 4.6759926941 127.2402299747 E' B1 (2) + 264 97 4.6759926942 127.2402299762 E' A1 (1) + 265 352 4.6866651732 127.5306428948 E'' A2 (4) + 266 290 4.6866651732 127.5306428949 E'' B2 (3) + 267 200 4.7038103162 127.9971859541 A2' B1 (2) + 268 98 4.7764703986 129.9743673155 A1' A1 (1) + 269 291 4.9403417923 134.4335346368 A2'' B2 (3) + 270 99 4.9465431831 134.6022830610 A1' A1 (1) + 271 201 4.9830758198 135.5963866448 E' B1 (2) + 272 100 4.9830758206 135.5963866664 E' A1 (1) + 273 202 5.1127066769 139.1238215958 E' B1 (2) + 274 101 5.1127066771 139.1238216020 E' A1 (1) + 275 102 5.1182091145 139.2735505372 A1' A1 (1) + 276 103 5.3564219369 145.7556509782 A1' A1 (1) + 277 292 5.3946965367 146.7971557863 A2'' B2 (3) + 278 353 5.5053838083 149.8091095710 A1'' A2 (4) + 279 203 5.5055167605 149.8127273856 A2' B1 (2) + 280 104 5.5066558167 149.8437226804 A1' A1 (1) + 281 293 5.5072240902 149.8591861890 A2'' B2 (3) + 282 204 5.5245339704 150.3302119758 A2' B1 (2) + 283 354 5.5250135975 150.3432632925 E'' A2 (4) + 284 294 5.5250135975 150.3432632925 E'' B2 (3) + 285 105 5.5252664098 150.3501426629 E' A1 (1) + 286 205 5.5252664098 150.3501426629 E' B1 (2) + 287 295 5.5264264614 150.3817092741 A2'' B2 (3) + 288 355 5.6842182627 154.6754424746 E'' A2 (4) + 289 296 5.6842182627 154.6754424748 E'' B2 (3) + 290 206 5.8561343497 159.3535170306 E' B1 (2) + 291 106 5.8561343497 159.3535170310 E' A1 (1) + 292 356 5.9001274834 160.5506310600 A1'' A2 (4) + 293 357 5.9029801390 160.6282557640 E'' A2 (4) + 294 297 5.9029801390 160.6282557640 E'' B2 (3) + 295 107 5.9248915081 161.2244944310 A1' A1 (1) + 296 207 5.9251747972 161.2322031182 E' B1 (2) + 297 108 5.9251747972 161.2322031182 E' A1 (1) + 298 358 5.9731162762 162.5367570837 E'' A2 (4) + 299 298 5.9731162762 162.5367570837 E'' B2 (3) + 300 109 6.1781785574 168.1167854391 E' A1 (1) + 301 208 6.1781785574 168.1167854393 E' B1 (2) + 302 110 6.4176469473 174.6330516091 A1' A1 (1) + 303 359 6.7349220562 183.2665462409 E'' A2 (4) + 304 299 6.7349220562 183.2665462409 E'' B2 (3) + 305 209 6.7390119993 183.3778392508 E' B1 (2) + 306 111 6.7390119993 183.3778392509 E' A1 (1) + 307 300 6.7424111318 183.4703343483 E'' B2 (3) + 308 360 6.7424111318 183.4703343483 E'' A2 (4) + 309 361 6.7526769272 183.7496808423 A1'' A2 (4) + 310 301 6.7618974452 184.0005838939 E'' B2 (3) + 311 362 6.7618974452 184.0005838939 E'' A2 (4) + 312 210 6.7693420045 184.2031606498 E' B1 (2) + 313 112 6.7693420045 184.2031606498 E' A1 (1) + 314 113 6.7815673774 184.5358299582 A1' A1 (1) + 315 302 6.8076145580 185.2446097765 A2'' B2 (3) + 316 211 6.8345967015 185.9788312288 A2' B1 (2) + 317 212 6.8418021074 186.1749002926 E' B1 (2) + 318 114 6.8418021075 186.1749002930 E' A1 (1) + 319 115 6.8641385238 186.7827050831 E' A1 (1) + 320 213 6.8641385238 186.7827050831 E' B1 (2) + 321 116 6.9607049232 189.4104103996 A1' A1 (1) + 322 363 6.9706190526 189.6801875758 E'' A2 (4) + 323 303 6.9706190526 189.6801875758 E'' B2 (3) + 324 304 6.9765103548 189.8404980585 A2'' B2 (3) + 325 214 7.0202545309 191.0308376050 E' B1 (2) + 326 117 7.0202545309 191.0308376066 E' A1 (1) + 327 118 7.0898513864 192.9246643253 A1' A1 (1) + 328 305 7.2675127793 197.7590766012 E'' B2 (3) + 329 364 7.2675127793 197.7590766012 E'' A2 (4) + 330 215 7.2716933882 197.8728367524 E' B1 (2) + 331 119 7.2716933882 197.8728367527 E' A1 (1) + 332 306 7.2871671519 198.2938992711 A2'' B2 (3) + 333 307 7.2893006561 198.3519548704 E'' B2 (3) + 334 365 7.2893006561 198.3519548705 E'' A2 (4) + 335 216 7.2978756812 198.5852931654 E' B1 (2) + 336 120 7.2978756812 198.5852931656 E' A1 (1) + 337 217 7.2994860568 198.6291137143 A2' B1 (2) + 338 121 7.4611897183 203.0292940446 A1' A1 (1) + 339 308 7.5020811505 204.1420064844 A2'' B2 (3) + 340 218 7.5114238427 204.3962340624 E' B1 (2) + 341 122 7.5114238427 204.3962340629 E' A1 (1) + 342 123 7.5366631315 205.0830300276 A1' A1 (1) + 343 124 8.0459947844 218.9426489126 A1' A1 (1) + 344 219 8.2005516257 223.1483543789 E' B1 (2) + 345 125 8.2005516259 223.1483543833 E' A1 (1) + 346 126 8.2235390576 223.7738742014 A1' A1 (1) + 347 309 8.3524467603 227.2816311239 A2'' B2 (3) + 348 366 8.9664226619 243.9887647805 A1'' A2 (4) + 349 220 9.0703887647 246.8178262627 E' B1 (2) + 350 127 9.0703887647 246.8178262629 E' A1 (1) + 351 310 9.0987517239 247.5896216203 A2'' B2 (3) + 352 311 9.1430480748 248.7949866070 E'' B2 (3) + 353 367 9.1430480748 248.7949866070 E'' A2 (4) + 354 221 9.2297123601 251.1532417015 E' B1 (2) + 355 128 9.2297123602 251.1532417042 E' A1 (1) + 356 129 9.4607010867 257.4387645031 A1' A1 (1) + 357 368 9.6377708814 262.2570785750 E'' A2 (4) + 358 312 9.6377708814 262.2570785750 E'' B2 (3) + 359 222 9.8565917114 268.2114960769 A2' B1 (2) + 360 223 9.9811577086 271.6011091856 E' B1 (2) + 361 130 9.9811577087 271.6011091877 E' A1 (1) + 362 131 10.1916274417 277.3282817847 A1' A1 (1) + 363 313 10.2985760243 280.2385006717 A2'' B2 (3) + 364 132 14.6620974747 398.9759558327 A1' A1 (1) + 365 133 14.8382260018 403.7686567108 A1' A1 (1) + 366 224 14.8958354971 405.3362907759 E' B1 (2) + 367 134 14.8958354973 405.3362907817 E' A1 (1) + 368 314 15.0528614793 409.6091849808 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 125.07/ 62.84 seconds. +--executable xvscf finished with status 0 in 62.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 349 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50218074 AO integrals were read. + 44182613 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99181239 AO integrals were read. + 93484432 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191069320 AO integrals were read. + 182878780 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145970767 AO integrals were read. + 147361441 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5280952 1 176 2.7915349 2 + 2 -1.5064092 1 177 2.8559894 2 + 3 -1.5061937 1 178 2.9035411 2 + 4 -0.8661843 1 179 2.9383966 2 + 5 -0.8076969 1 180 2.9832993 2 + 6 -0.8068440 1 181 3.0794062 2 + 7 -0.7321885 1 182 3.1749528 2 + 8 -0.6698419 1 183 3.3473915 2 + 9 -0.6492069 1 184 3.3753849 2 + 10 -0.6255578 1 185 3.3834168 2 + 11 -0.6082418 1 186 3.4617820 2 + 12 -0.3497025 1 187 3.6068348 2 + 13 -1.5061937 2 188 3.7802750 2 + 14 -0.8076969 2 189 3.8688586 2 + 15 -0.6698419 2 190 3.9930914 2 + 16 -0.6492069 2 191 4.0509749 2 + 17 -0.6378576 2 192 4.0746379 2 + 18 -0.6255578 2 193 4.6430648 2 + 19 -0.3497025 2 194 4.6759927 2 + 20 -1.5279358 3 195 4.7038103 2 + 21 -0.8262671 3 196 4.9830758 2 + 22 -0.6742769 3 197 5.1127067 2 + 23 -0.6702752 3 198 5.5055168 2 + 24 -0.6310405 3 199 5.5245340 2 + 25 -0.6033822 3 200 5.5252664 2 + 26 -0.4817110 3 201 5.8561343 2 + 27 -0.6742769 4 202 5.9251748 2 + 28 -0.6310405 4 203 6.1781786 2 + 29 -0.4817110 4 204 6.7390120 2 + 30 0.0698504 1 205 6.7693420 2 + 31 0.1025820 1 206 6.8345967 2 + 32 0.1328653 1 207 6.8418021 2 + 33 0.1487666 1 208 6.8641385 2 + 34 0.2533409 1 209 7.0202545 2 + 35 0.3279854 1 210 7.2716934 2 + 36 0.3300009 1 211 7.2978757 2 + 37 0.3476427 1 212 7.2994861 2 + 38 0.4159131 1 213 7.5114238 2 + 39 0.4611733 1 214 8.2005516 2 + 40 0.4862651 1 215 9.0703888 2 + 41 0.5564373 1 216 9.2297124 2 + 42 0.5889123 1 217 9.8565917 2 + 43 0.6446121 1 218 9.9811577 2 + 44 0.6679783 1 219 14.8958355 2 + 45 0.6936863 1 220 0.0947455 3 + 46 0.7114809 1 221 0.0993176 3 + 47 0.7619883 1 222 0.1462748 3 + 48 0.7620269 1 223 0.2125196 3 + 49 0.8404668 1 224 0.3915761 3 + 50 0.8890988 1 225 0.4085647 3 + 51 0.8927626 1 226 0.4440109 3 + 52 0.9443410 1 227 0.5116994 3 + 53 1.0783407 1 228 0.6042949 3 + 54 1.0885724 1 229 0.6485027 3 + 55 1.1168433 1 230 0.7240153 3 + 56 1.2005750 1 231 0.7544462 3 + 57 1.2496932 1 232 0.8464439 3 + 58 1.2903044 1 233 0.8696467 3 + 59 1.3326171 1 234 0.9171434 3 + 60 1.3600502 1 235 0.9782091 3 + 61 1.4881111 1 236 0.9940492 3 + 62 1.5029934 1 237 1.0677286 3 + 63 1.5645043 1 238 1.1439578 3 + 64 1.7538729 1 239 1.2942175 3 + 65 1.7574908 1 240 1.4460176 3 + 66 1.8902943 1 241 1.4882577 3 + 67 1.9435279 1 242 1.6134110 3 + 68 1.9551023 1 243 1.7171824 3 + 69 2.0419591 1 244 1.8327596 3 + 70 2.1889693 1 245 1.8794632 3 + 71 2.2939969 1 246 2.1932991 3 + 72 2.2970923 1 247 2.2205367 3 + 73 2.3978135 1 248 2.2948406 3 + 74 2.4102294 1 249 2.3483276 3 + 75 2.5253348 1 250 2.3859838 3 + 76 2.5268836 1 251 2.4374731 3 + 77 2.5437565 1 252 2.5012462 3 + 78 2.5900932 1 253 2.5497061 3 + 79 2.6289273 1 254 2.7301297 3 + 80 2.7915349 1 255 2.7707972 3 + 81 2.8082227 1 256 2.9193525 3 + 82 2.9035411 1 257 2.9224033 3 + 83 2.9266212 1 258 2.9833509 3 + 84 2.9832993 1 259 3.1200575 3 + 85 3.0794062 1 260 3.1704799 3 + 86 3.1749528 1 261 3.1869580 3 + 87 3.2221201 1 262 3.3192207 3 + 88 3.3406996 1 263 3.3638155 3 + 89 3.3473915 1 264 3.3940760 3 + 90 3.3753849 1 265 3.4838989 3 + 91 3.3834168 1 266 3.5327765 3 + 92 3.4612073 1 267 3.7915567 3 + 93 3.5291230 1 268 3.8726677 3 + 94 3.6068348 1 269 3.9159766 3 + 95 3.7802750 1 270 4.0930982 3 + 96 3.8341632 1 271 4.1054538 3 + 97 3.8688586 1 272 4.6386508 3 + 98 3.9930914 1 273 4.6743200 3 + 99 4.0746379 1 274 4.6866652 3 + 100 4.1250843 1 275 4.9403418 3 + 101 4.2858841 1 276 5.3946965 3 + 102 4.6430648 1 277 5.5072241 3 + 103 4.6759927 1 278 5.5250136 3 + 104 4.7764704 1 279 5.5264265 3 + 105 4.9465432 1 280 5.6842183 3 + 106 4.9830758 1 281 5.9029801 3 + 107 5.1127067 1 282 5.9731163 3 + 108 5.1182091 1 283 6.7349221 3 + 109 5.3564219 1 284 6.7424111 3 + 110 5.5066558 1 285 6.7618974 3 + 111 5.5252664 1 286 6.8076146 3 + 112 5.8561343 1 287 6.9706191 3 + 113 5.9248915 1 288 6.9765104 3 + 114 5.9251748 1 289 7.2675128 3 + 115 6.1781786 1 290 7.2871672 3 + 116 6.4176469 1 291 7.2893007 3 + 117 6.7390120 1 292 7.5020812 3 + 118 6.7693420 1 293 8.3524468 3 + 119 6.7815674 1 294 9.0987517 3 + 120 6.8418021 1 295 9.1430481 3 + 121 6.8641385 1 296 9.6377709 3 + 122 6.9607049 1 297 10.2985760 3 + 123 7.0202545 1 298 15.0528615 3 + 124 7.0898514 1 299 0.0947455 4 + 125 7.2716934 1 300 0.2125196 4 + 126 7.2978757 1 301 0.4085647 4 + 127 7.4611897 1 302 0.4440109 4 + 128 7.5114238 1 303 0.6042949 4 + 129 7.5366631 1 304 0.8179994 4 + 130 8.0459948 1 305 0.8464439 4 + 131 8.2005516 1 306 0.8696467 4 + 132 8.2235391 1 307 0.9782091 4 + 133 9.0703888 1 308 0.9940492 4 + 134 9.2297124 1 309 1.1439578 4 + 135 9.4607011 1 310 1.4460176 4 + 136 9.9811577 1 311 1.7171824 4 + 137 10.1916274 1 312 1.7738993 4 + 138 14.6620975 1 313 1.8327596 4 + 139 14.8382260 1 314 1.8794632 4 + 140 14.8958355 1 315 2.2205367 4 + 141 0.1025820 2 316 2.2948406 4 + 142 0.1328653 2 317 2.3859838 4 + 143 0.1388561 2 318 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2.2948406085818394 2.3483276352357358 2.3859837817781950 2.4374730752448146 2.5012462191861595 2.5497060869920523 2.7301296613127182 2.7707972385686204 2.9193524845891865 2.9224033274729884 2.9833508726270490 3.1200575026478505 3.1704799419568004 3.1869579972633866 3.3192206933337394 3.3638154637498006 3.3940760270503540 3.4838988516082630 3.5327764678698474 3.7915567206731842 3.8726677181305553 3.9159765906780071 4.0930982316602700 4.1054537808647327 4.6386508338589598 4.6743200312076771 4.6866651731827886 4.9403417922807096 5.3946965366833499 5.5072240902306131 5.5250135975260655 5.5264264614371648 5.6842182626692672 5.9029801389651091 5.9731162761722345 6.7349220562183865 6.7424111318152198 6.7618974452389669 6.8076145579770335 6.9706190526063150 6.9765103547977914 7.2675127792715228 7.2871671519310786 7.2893006560792761 7.5020811505085225 8.3524467603455719 9.0987517238946136 9.1430480747630387 9.6377708813965537 10.298576024316898 15.052861479317508 9.4745505846015557E-002 0.21251959040633700 0.40856473131514237 0.44401089786431858 0.60429489834794270 0.81799944821003756 0.84644387687591505 0.86964665962640919 0.97820912696546514 0.99404915482849665 1.1439578429953747 1.4460175543438345 1.7171823569226647 1.7738993078081011 1.8327596498084167 1.8794631788953415 2.2205367338792432 2.2948406085856177 2.3859837817800611 2.5012462191868701 2.7301296613126329 2.8556019607880541 2.9224033274727508 3.0999339057010311 3.1200575026479451 3.1704799419572374 3.2557018093266605 3.3192206933333193 3.3638154637496047 3.3940760270505201 3.5327764678691822 3.8726677181304683 4.0930982316599316 4.6386508338580796 4.6866651731793683 5.5053838082698752 5.5250135975256480 5.6842182626640954 5.9001274834111799 5.9029801389650585 5.9731162761713259 6.7349220562176919 6.7424111318152899 6.7526769271982046 6.7618974452395859 6.9706190526048299 7.2675127792719483 7.2893006560796820 8.9664226619418308 9.1430480747632714 9.6377708813961895 + @CHECKOUT-I, Total execution time (CPU/WALL): 1662.92/ 307.75 seconds. +--executable xvtran finished with status 0 in 307.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330706899 + PPPH 119672271 + PPHH 10840063 + PHPH 5639559 + PHHH 1023819 + HHHH 24655 + + TOTAL 467907266 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.142227192947 a.u. + E2(AA) = -0.383937814002 a.u. + E2(AB) = -1.796406385983 a.u. + E2(TOT) = -2.564282013986 a.u. + Total MP2 energy = -1828.706509206933 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 33 33]-0.07496 [ 19 19 144 144]-0.07496 [ 29 29 299 299]-0.07073 +[ 26 26 220 220]-0.07073 [ 29 26 299 220]-0.06066 [ 26 29 220 299]-0.06066 +[ 29 12 299 33]-0.05840 [ 12 29 33 299]-0.05840 [ 19 26 144 220]-0.05840 +[ 26 19 220 144]-0.05840 [ 12 26 33 220]-0.05361 [ 26 12 220 33]-0.05361 +[ 19 29 144 299]-0.05361 [ 29 19 299 144]-0.05361 [ 19 12 144 33]-0.05144 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7848324837. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 98.72/ 85.51 seconds. +--executable xintprc finished with status 0 in 86.25 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.564282013986 a.u. + The total correlation energy is -2.047048263620 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.12622667E+00. + Largest element of DIIS residual : -0.12622667E+00. + The total correlation energy is -2.513110562790 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13327541E+00. + Largest element of DIIS residual : -0.35424961E-01. + The total correlation energy is -2.305864844230 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.50772008E-01. + Largest element of DIIS residual : -0.20162127E-01. + The total correlation energy is -2.308708688636 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.15069371E-01. + Largest element of DIIS residual : -0.91033866E-02. + The total correlation energy is -2.333272396304 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.43218183E-02. + Largest element of DIIS residual : -0.42503266E-02. + The total correlation energy is -2.334382628240 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.35085314E-02. + Largest element of DIIS residual : -0.23713164E-02. + The total correlation energy is -2.333455554720 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16255057E-02. + Largest element of DIIS residual : -0.76906603E-03. + The total correlation energy is -2.334531807234 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56576429E-03. + Largest element of DIIS residual : -0.37103109E-03. + The total correlation energy is -2.334305189477 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14950177E-03. + Largest element of DIIS residual : 0.13368770E-03. + The total correlation energy is -2.334190101509 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19069677E-03. + Largest element of DIIS residual : -0.75334483E-04. + The total correlation energy is -2.334251030289 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.72974585E-04. + Largest element of DIIS residual : 0.51785676E-04. + The total correlation energy is -2.334227665350 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35429934E-04. + Largest element of DIIS residual : 0.24949317E-04. + The total correlation energy is -2.334242776443 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15605609E-04. + Largest element of DIIS residual : -0.15013233E-04. + The total correlation energy is -2.334246102340 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13737491E-04. + Largest element of DIIS residual : 0.55382469E-05. + The total correlation energy is -2.334242836629 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.62152542E-05. + Largest element of DIIS residual : -0.22351708E-05. + The total correlation energy is -2.334244229912 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.30929439E-05. + Largest element of DIIS residual : -0.16209217E-05. + The total correlation energy is -2.334245184705 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15625338E-05. + Largest element of DIIS residual : -0.56673741E-06. + The total correlation energy is -2.334244556056 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.64396063E-06. + Largest element of DIIS residual : -0.49541731E-06. + Amplitude equations converged in 18iterations. + The total correlation energy is -2.334244851717 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 26 220 ]-0.12052 [ 29 299 ]-0.12052 [ 11 34 ]-0.11046 +[ 11 35 ]-0.08205 [ 27 299 ]-0.06445 [ 22 220 ]-0.06445 +[ 11 38 ] 0.05786 [ 11 37 ] 0.04861 [ 17 143 ] 0.04614 +[ 11 51 ]-0.04129 [ 8 32 ] 0.03855 [ 15 142 ] 0.03855 +[ 9 33 ]-0.03559 [ 16 144 ]-0.03559 [ 24 223 ] 0.03333 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2591 symmetry allowed elements): 0.2980214542. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 299 299]-0.05809 [ 26 26 220 220]-0.05809 [ 12 12 33 33]-0.05259 +[ 19 19 144 144]-0.05259 [ 29 26 299 220]-0.03971 [ 26 29 220 299]-0.03971 +[ 29 12 299 33]-0.03392 [ 12 29 33 299]-0.03392 [ 26 19 220 144]-0.03392 +[ 19 26 144 220]-0.03392 [ 26 11 220 34] 0.03205 [ 11 26 34 220] 0.03205 +[ 29 11 299 34] 0.03205 [ 11 29 34 299] 0.03205 [ 26 12 220 33]-0.02860 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 21675404 symmetry allowed elements): 0.7467325610. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.564282013986 -1828.706509206933 DIIS + 1 -2.047048263620 -1828.189275456567 DIIS + 2 -2.513110562790 -1828.655337755737 DIIS + 3 -2.305864844230 -1828.448092037177 DIIS + 4 -2.308708688636 -1828.450935881582 DIIS + 5 -2.333272396304 -1828.475499589250 DIIS + 6 -2.334382628240 -1828.476609821186 DIIS + 7 -2.333455554720 -1828.475682747667 DIIS + 8 -2.334531807234 -1828.476759000180 DIIS + 9 -2.334305189477 -1828.476532382423 DIIS + 10 -2.334190101509 -1828.476417294455 DIIS + 11 -2.334251030289 -1828.476478223235 DIIS + 12 -2.334227665350 -1828.476454858296 DIIS + 13 -2.334242776443 -1828.476469969389 DIIS + 14 -2.334246102340 -1828.476473295286 DIIS + 15 -2.334242836629 -1828.476470029576 DIIS + 16 -2.334244229912 -1828.476471422859 DIIS + 17 -2.334245184705 -1828.476472377652 DIIS + 18 -2.334244851717 -1828.476472044664 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.476472044664 + E(CCSD + T(CCSD)) = -1828.670681901028 + E(CCSD(T)) = -1828.635315546675 + @CHECKOUT-I, Total execution time (CPU/WALL): 466897.91/ 16952.60 seconds. +--executable xvcc finished with status 0 in 16952.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.71775573E-01. + Largest element of DIIS residual : 0.71775573E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.70156928E-01. + Largest element of DIIS residual : 0.80267611E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.10374702E-01. + Largest element of DIIS residual : 0.28202157E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20080108E-02. + Largest element of DIIS residual : -0.15769563E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.13431521E-02. + Largest element of DIIS residual : 0.64064604E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.59015131E-03. + Largest element of DIIS residual : -0.49655473E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30353393E-03. + Largest element of DIIS residual : 0.24039165E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18430964E-03. + Largest element of DIIS residual : -0.11836958E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96836475E-04. + Largest element of DIIS residual : 0.75830436E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.46406143E-04. + Largest element of DIIS residual : -0.22590653E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23715034E-04. + Largest element of DIIS residual : -0.98984666E-05. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91737659E-05. + Largest element of DIIS residual : 0.37411109E-05. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27592880E-05. + Largest element of DIIS residual : -0.29270145E-05. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17418577E-05. + Largest element of DIIS residual : 0.12686474E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13937029E-05. + Largest element of DIIS residual : -0.13572119E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.71950260E-06. + Largest element of DIIS residual : -0.54966292E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 9650.10/ 570.75 seconds. +--executable xlambda finished with status 0 in 570.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.26 seconds. +--executable xprepfc2f finished with status 0 in 0.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 368 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 134 + 2 90 + 3 90 + 4 54 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 6138177 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 46 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.142227192946621 0.0000000000D+00 + + + calling reload -9060324363593 -9060324363961 -9060324209449 -9060324074025 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000001364 + E(SCF)= -1826.142227192946621 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 33 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 22 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 13 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3562202186 -7111.8643123443 A1' A1 (1) + 2 2 -31.9406057162 -869.1480681716 A1' A1 (1) + 3 225 -27.4252919867 -746.2801351081 A2'' B2 (3) + 4 3 -27.4147999169 -745.9946313725 E' A1 (1) + 5 135 -27.4147999169 -745.9946313725 E' B1 (2) + 6 226 -20.6807422794 -562.7516071623 E B2 (3) + 7 4 -20.6807420217 -562.7516001482 E A1 (1) + 8 5 -20.6580163601 -562.1332034590 A1 (1) + 9 136 -20.6580163364 -562.1332028133 B1 (2) + 10 6 -20.6580163364 -562.1332028133 A1 (1) + 11 227 -11.4023661167 -310.2741560679 E B2 (3) + 12 7 -11.4023655942 -310.2741418512 E A1 (1) + 13 8 -11.3878641915 -309.8795386226 A1 (1) + 14 9 -11.3878618562 -309.8794750759 A1 (1) + 15 137 -11.3878618562 -309.8794750759 B1 (2) + 16 10 -4.1344542926 -112.5042209044 A1' A1 (1) + 17 228 -2.7229998623 -74.0965932516 A2'' B2 (3) + 18 138 -2.7112661267 -73.7773020744 E' B1 (2) + 19 11 -2.7112661267 -73.7773020744 E' A1 (1) + 20 12 -1.5280951918 -41.5815841345 A1' A1 (1) + 21 229 -1.5279358409 -41.5772479773 A2'' B2 (3) + 22 13 -1.5064091695 -40.9914774673 A1' A1 (1) + 23 139 -1.5061936590 -40.9856131294 E' B1 (2) + 24 14 -1.5061936590 -40.9856131293 E' A1 (1) + 25 15 -0.8661842685 -23.5700722258 A1' A1 (1) + 26 230 -0.8262671124 -22.4838711875 A2'' B2 (3) + 27 140 -0.8076969394 -21.9785510901 E' B1 (2) + 28 16 -0.8076969394 -21.9785510901 E' A1 (1) + 29 17 -0.8068439517 -21.9553401134 A1' A1 (1) + 30 18 -0.7321885266 -19.9238627179 A1' A1 (1) + 31 231 -0.6742769290 -18.3480080316 E'' B2 (3) + 32 315 -0.6742769290 -18.3480080315 E'' A2 (4) + 33 232 -0.6702751593 -18.2391143433 A2'' B2 (3) + 34 19 -0.6698418848 -18.2273243442 E' A1 (1) + 35 141 -0.6698418848 -18.2273243442 E' B1 (2) + 36 20 -0.6492069142 -17.6658182490 E' A1 (1) + 37 142 -0.6492069142 -17.6658182490 E' B1 (2) + 38 143 -0.6378576349 -17.3569886581 A2' B1 (2) + 39 316 -0.6310404512 -17.1714836599 E'' A2 (4) + 40 233 -0.6310404512 -17.1714836599 E'' B2 (3) + 41 21 -0.6255577538 -17.0222918767 E' A1 (1) + 42 144 -0.6255577538 -17.0222918767 E' B1 (2) + 43 22 -0.6082417638 -16.5510998358 A1' A1 (1) + 44 234 -0.6033822255 -16.4188650736 A2'' B2 (3) + 45 235 -0.4817109689 -13.1080218614 E'' B2 (3) + 46 317 -0.4817109689 -13.1080218614 E'' A2 (4) + 47 23 -0.3497025388 -9.5158898604 E' A1 (1) + 48 145 -0.3497025388 -9.5158898604 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0698503919 1.9007257941 A1' A1 (1) + 50 236 0.0947455058 2.5781562850 E'' B2 (3) + 51 318 0.0947455058 2.5781562850 E'' A2 (4) + 52 237 0.0993176259 2.7025699962 A2'' B2 (3) + 53 146 0.1025820363 2.7913991200 E' B1 (2) + 54 25 0.1025820363 2.7913991200 E' A1 (1) + 55 147 0.1328653491 3.6154499554 E' B1 (2) + 56 26 0.1328653491 3.6154499554 E' A1 (1) + 57 148 0.1388560978 3.7784665145 A2' B1 (2) + 58 238 0.1462748474 3.9803409554 A2'' B2 (3) + 59 149 0.1487666480 4.0481462969 E' B1 (2) + 60 27 0.1487666481 4.0481462979 E' A1 (1) + 61 319 0.2125195904 5.7829520546 E'' A2 (4) + 62 239 0.2125195904 5.7829520546 E'' B2 (3) + 63 28 0.2533408947 6.8937562158 A1' A1 (1) + 64 29 0.3279854159 8.9249369007 A1' A1 (1) + 65 150 0.3300008774 8.9797803962 E' B1 (2) + 66 30 0.3300008777 8.9797804066 E' A1 (1) + 67 31 0.3476426664 9.4598378820 A1' A1 (1) + 68 240 0.3915760635 10.6553263938 A2'' B2 (3) + 69 320 0.4085647313 11.1176115475 E'' A2 (4) + 70 241 0.4085647313 11.1176115477 E'' B2 (3) + 71 32 0.4159131156 11.3175712501 A1' A1 (1) + 72 321 0.4440108979 12.0821507756 E'' A2 (4) + 73 242 0.4440108979 12.0821507756 E'' B2 (3) + 74 151 0.4611733130 12.5491638344 E' B1 (2) + 75 33 0.4611733137 12.5491638537 E' A1 (1) + 76 152 0.4862651074 13.2319462719 E' B1 (2) + 77 34 0.4862651075 13.2319462730 E' A1 (1) + 78 243 0.5116993927 13.9240483596 A2'' B2 (3) + 79 153 0.5260692557 14.3150722111 A2' B1 (2) + 80 35 0.5564373146 15.1414291069 E' A1 (1) + 81 154 0.5564373146 15.1414291070 E' B1 (2) + 82 36 0.5889122924 16.0251181783 A1' A1 (1) + 83 322 0.6042948983 16.4437001656 E'' A2 (4) + 84 244 0.6042948984 16.4437001657 E'' B2 (3) + 85 37 0.6446120901 17.5407867276 A1' A1 (1) + 86 245 0.6485027169 17.6466560661 A2'' B2 (3) + 87 155 0.6679782746 18.1766129343 E' B1 (2) + 88 38 0.6679782760 18.1766129704 E' A1 (1) + 89 156 0.6936863118 18.8761641890 E' B1 (2) + 90 39 0.6936863118 18.8761641898 E' A1 (1) + 91 40 0.7114808560 19.3603783552 A1' A1 (1) + 92 246 0.7240152580 19.7014567730 A2'' B2 (3) + 93 247 0.7544462163 20.5295252452 A2'' B2 (3) + 94 41 0.7619883293 20.7347565752 A1' A1 (1) + 95 42 0.7620268923 20.7358059287 E' A1 (1) + 96 157 0.7620268923 20.7358059288 E' B1 (2) + 97 323 0.8179994482 22.2588966062 A1'' A2 (4) + 98 158 0.8404668428 22.8702654932 E' B1 (2) + 99 43 0.8404668428 22.8702654933 E' A1 (1) + 100 324 0.8464438769 23.0329088603 E'' A2 (4) + 101 248 0.8464438769 23.0329088603 E'' B2 (3) + 102 325 0.8696466596 23.6642886776 E'' A2 (4) + 103 249 0.8696466596 23.6642886777 E'' B2 (3) + 104 159 0.8890988235 24.1936089656 E' B1 (2) + 105 44 0.8890988235 24.1936089681 E' A1 (1) + 106 45 0.8927626191 24.2933059123 A1' A1 (1) + 107 160 0.9017102315 24.5367828252 A2' B1 (2) + 108 250 0.9171433642 24.9567397154 A2'' B2 (3) + 109 161 0.9443410292 25.6968258054 E' B1 (2) + 110 46 0.9443410292 25.6968258064 E' A1 (1) + 111 326 0.9782091270 26.6184235992 E'' A2 (4) + 112 251 0.9782091270 26.6184235993 E'' B2 (3) + 113 327 0.9940491548 27.0494526705 E'' A2 (4) + 114 252 0.9940491548 27.0494526706 E'' B2 (3) + 115 253 1.0677285853 29.0543719013 A2'' B2 (3) + 116 47 1.0783407145 29.3431426174 A1' A1 (1) + 117 162 1.0885724106 29.6215612237 E' B1 (2) + 118 48 1.0885724123 29.6215612700 E' A1 (1) + 119 163 1.1168433002 30.3908512392 E' B1 (2) + 120 49 1.1168433014 30.3908512712 E' A1 (1) + 121 328 1.1439578430 31.1286754592 E'' A2 (4) + 122 254 1.1439578430 31.1286754595 E'' B2 (3) + 123 164 1.1703190186 31.8459995158 A2' B1 (2) + 124 50 1.2005750348 32.6693075731 A1' A1 (1) + 125 165 1.2496932218 34.0058813905 E' B1 (2) + 126 51 1.2496932247 34.0058814699 E' A1 (1) + 127 52 1.2903043961 35.1109676256 A1' A1 (1) + 128 255 1.2942175262 35.2174493095 A2'' B2 (3) + 129 166 1.3326171196 36.2623553657 E' B1 (2) + 130 53 1.3326171211 36.2623554063 E' A1 (1) + 131 54 1.3600501789 37.0088468610 A1' A1 (1) + 132 329 1.4460175543 39.3481380744 E'' A2 (4) + 133 256 1.4460175543 39.3481380744 E'' B2 (3) + 134 167 1.4881110572 40.4935605184 E' B1 (2) + 135 55 1.4881110577 40.4935605338 E' A1 (1) + 136 257 1.4882577141 40.4975512576 A2'' B2 (3) + 137 56 1.5029934106 40.8985299431 A1' A1 (1) + 138 168 1.5645042809 42.5723258180 E' B1 (2) + 139 57 1.5645042809 42.5723258185 E' A1 (1) + 140 258 1.6134109988 43.9031452690 A2'' B2 (3) + 141 330 1.7171823569 46.7269074819 E'' A2 (4) + 142 259 1.7171823569 46.7269074820 E'' B2 (3) + 143 58 1.7538729395 47.7253089903 A1' A1 (1) + 144 169 1.7574907536 47.8237547176 E' B1 (2) + 145 59 1.7574907536 47.8237547193 E' A1 (1) + 146 331 1.7738993078 48.2702541778 A1'' A2 (4) + 147 332 1.8327596498 49.8719255110 E'' A2 (4) + 148 260 1.8327596498 49.8719255110 E'' B2 (3) + 149 333 1.8794631789 51.1427931471 E'' A2 (4) + 150 261 1.8794631789 51.1427931471 E'' B2 (3) + 151 170 1.8902943360 51.4375239150 E' B1 (2) + 152 60 1.8902943361 51.4375239172 E' A1 (1) + 153 61 1.9435279085 52.8860830669 A1' A1 (1) + 154 171 1.9551022622 53.2010372432 E' B1 (2) + 155 62 1.9551022623 53.2010372466 E' A1 (1) + 156 63 2.0419591183 55.5645324565 A1' A1 (1) + 157 172 2.1844797055 59.4427147972 A2' B1 (2) + 158 173 2.1889692790 59.5648823007 E' B1 (2) + 159 64 2.1889692792 59.5648823063 E' A1 (1) + 160 262 2.1932990815 59.6827022165 A2'' B2 (3) + 161 263 2.2205367339 60.4238764193 E'' B2 (3) + 162 334 2.2205367339 60.4238764194 E'' A2 (4) + 163 174 2.2939968827 62.4228286926 E' B1 (2) + 164 65 2.2939968827 62.4228286934 E' A1 (1) + 165 264 2.2948406086 62.4457876420 E'' B2 (3) + 166 335 2.2948406086 62.4457876421 E'' A2 (4) + 167 66 2.2970923340 62.5070602051 A1' A1 (1) + 168 265 2.3483276352 63.9012436312 A2'' B2 (3) + 169 175 2.3857947811 64.9207765022 A2' B1 (2) + 170 266 2.3859837818 64.9259194721 E'' B2 (3) + 171 336 2.3859837818 64.9259194722 E'' A2 (4) + 172 67 2.3978134996 65.2478224586 A1' A1 (1) + 173 176 2.4102294173 65.5856767562 E' B1 (2) + 174 68 2.4102294175 65.5856767628 E' A1 (1) + 175 267 2.4374730752 66.3270143777 A2'' B2 (3) + 176 268 2.5012462192 68.0623698481 E'' B2 (3) + 177 337 2.5012462192 68.0623698481 E'' A2 (4) + 178 177 2.5253347802 68.7178529177 E' B1 (2) + 179 69 2.5253347802 68.7178529185 E' A1 (1) + 180 70 2.5268835615 68.7599973982 A1' A1 (1) + 181 178 2.5437564962 69.2191332945 E' B1 (2) + 182 71 2.5437564962 69.2191332948 E' A1 (1) + 183 269 2.5497060870 69.3810298905 A2'' B2 (3) + 184 179 2.5900931967 70.4800190171 E' B1 (2) + 185 72 2.5900931969 70.4800190236 E' A1 (1) + 186 73 2.6289272954 71.5367485648 A1' A1 (1) + 187 338 2.7301296613 74.2906049457 E'' A2 (4) + 188 270 2.7301296613 74.2906049457 E'' B2 (3) + 189 180 2.7478591582 74.7730490840 A2' B1 (2) + 190 271 2.7707972386 75.3972259824 A2'' B2 (3) + 191 181 2.7915349311 75.9615272838 E' B1 (2) + 192 74 2.7915349317 75.9615272998 E' A1 (1) + 193 75 2.8082226929 76.4156243699 A1' A1 (1) + 194 339 2.8556019608 77.7048797928 A1'' A2 (4) + 195 182 2.8559893914 77.7154223156 A2' B1 (2) + 196 183 2.9035410618 79.0093690498 E' B1 (2) + 197 76 2.9035410620 79.0093690555 E' A1 (1) + 198 272 2.9193524846 79.4396197379 A2'' B2 (3) + 199 340 2.9224033275 79.5226373933 E'' A2 (4) + 200 273 2.9224033275 79.5226373933 E'' B2 (3) + 201 77 2.9266211891 79.6374112422 A1' A1 (1) + 202 184 2.9383966442 79.9578376653 A2' B1 (2) + 203 185 2.9832993079 81.1797012649 E' B1 (2) + 204 78 2.9832993080 81.1797012662 E' A1 (1) + 205 274 2.9833508726 81.1811044118 A2'' B2 (3) + 206 186 3.0794061899 83.7949024783 E' B1 (2) + 207 79 3.0794061901 83.7949024831 E' A1 (1) + 208 341 3.0999339057 84.3534900227 A1'' A2 (4) + 209 275 3.1200575026 84.9010809346 E'' B2 (3) + 210 342 3.1200575026 84.9010809346 E'' A2 (4) + 211 276 3.1704799420 86.2731452626 E'' B2 (3) + 212 343 3.1704799420 86.2731452626 E'' A2 (4) + 213 187 3.1749528257 86.3948586180 E' B1 (2) + 214 80 3.1749528257 86.3948586183 E' A1 (1) + 215 277 3.1869579973 86.7215359432 A2'' B2 (3) + 216 81 3.2221201280 87.6783461648 A1' A1 (1) + 217 344 3.2557018093 88.5921501697 A1'' A2 (4) + 218 345 3.3192206933 90.3205868755 E'' A2 (4) + 219 278 3.3192206933 90.3205868755 E'' B2 (3) + 220 82 3.3406995544 90.9050563992 A1' A1 (1) + 221 188 3.3473915053 91.0871536403 E' B1 (2) + 222 83 3.3473915053 91.0871536409 E' A1 (1) + 223 346 3.3638154637 91.5340722709 E'' A2 (4) + 224 279 3.3638154637 91.5340722709 E'' B2 (3) + 225 189 3.3753849102 91.8488929142 E' B1 (2) + 226 84 3.3753849103 91.8488929161 E' A1 (1) + 227 190 3.3834167743 92.0674510481 E' B1 (2) + 228 85 3.3834167753 92.0674510745 E' A1 (1) + 229 280 3.3940760271 92.3575040608 E'' B2 (3) + 230 347 3.3940760271 92.3575040608 E'' A2 (4) + 231 86 3.4612072900 94.1842385950 A1' A1 (1) + 232 191 3.4617820275 94.1998779985 A2' B1 (2) + 233 281 3.4838988516 94.8017073779 A2'' B2 (3) + 234 87 3.5291230277 96.0323197730 A1' A1 (1) + 235 348 3.5327764679 96.1317349337 E'' A2 (4) + 236 282 3.5327764679 96.1317349337 E'' B2 (3) + 237 192 3.6068348419 98.1469657446 E' B1 (2) + 238 88 3.6068348420 98.1469657449 E' A1 (1) + 239 193 3.7802749646 102.8665114196 E' B1 (2) + 240 89 3.7802749665 102.8665114713 E' A1 (1) + 241 283 3.7915567207 103.1735036091 A2'' B2 (3) + 242 90 3.8341632230 104.3328854791 A1' A1 (1) + 243 194 3.8688585841 105.2769942536 E' B1 (2) + 244 91 3.8688585847 105.2769942692 E' A1 (1) + 245 349 3.8726677181 105.3806460589 E'' A2 (4) + 246 284 3.8726677181 105.3806460589 E'' B2 (3) + 247 285 3.9159765907 106.5591403944 A2'' B2 (3) + 248 195 3.9930913723 108.6575402836 E' B1 (2) + 249 92 3.9930913723 108.6575402837 E' A1 (1) + 250 196 4.0509748558 110.2326299439 A2' B1 (2) + 251 197 4.0746379058 110.8765342716 E' B1 (2) + 252 93 4.0746379058 110.8765342718 E' A1 (1) + 253 350 4.0930982317 111.3788652756 E'' A2 (4) + 254 286 4.0930982317 111.3788652756 E'' B2 (3) + 255 287 4.1054537809 111.7150768621 A2'' B2 (3) + 256 94 4.1250843303 112.2492512679 A1' A1 (1) + 257 95 4.2858841108 116.6248357474 A1' A1 (1) + 258 351 4.6386508339 126.2241062988 E'' A2 (4) + 259 288 4.6386508339 126.2241062989 E'' B2 (3) + 260 198 4.6430648297 126.3442172315 E' B1 (2) + 261 96 4.6430648297 126.3442172316 E' A1 (1) + 262 289 4.6743200312 127.1947145035 A2'' B2 (3) + 263 199 4.6759926941 127.2402299747 E' B1 (2) + 264 97 4.6759926942 127.2402299762 E' A1 (1) + 265 352 4.6866651732 127.5306428948 E'' A2 (4) + 266 290 4.6866651732 127.5306428949 E'' B2 (3) + 267 200 4.7038103162 127.9971859541 A2' B1 (2) + 268 98 4.7764703986 129.9743673155 A1' A1 (1) + 269 291 4.9403417923 134.4335346368 A2'' B2 (3) + 270 99 4.9465431831 134.6022830610 A1' A1 (1) + 271 201 4.9830758198 135.5963866448 E' B1 (2) + 272 100 4.9830758206 135.5963866664 E' A1 (1) + 273 202 5.1127066769 139.1238215958 E' B1 (2) + 274 101 5.1127066771 139.1238216020 E' A1 (1) + 275 102 5.1182091145 139.2735505372 A1' A1 (1) + 276 103 5.3564219369 145.7556509782 A1' A1 (1) + 277 292 5.3946965367 146.7971557863 A2'' B2 (3) + 278 353 5.5053838083 149.8091095710 A1'' A2 (4) + 279 203 5.5055167605 149.8127273856 A2' B1 (2) + 280 104 5.5066558167 149.8437226804 A1' A1 (1) + 281 293 5.5072240902 149.8591861890 A2'' B2 (3) + 282 204 5.5245339704 150.3302119758 A2' B1 (2) + 283 354 5.5250135975 150.3432632925 E'' A2 (4) + 284 294 5.5250135975 150.3432632925 E'' B2 (3) + 285 105 5.5252664098 150.3501426629 E' A1 (1) + 286 205 5.5252664098 150.3501426629 E' B1 (2) + 287 295 5.5264264614 150.3817092741 A2'' B2 (3) + 288 355 5.6842182627 154.6754424746 E'' A2 (4) + 289 296 5.6842182627 154.6754424748 E'' B2 (3) + 290 206 5.8561343497 159.3535170306 E' B1 (2) + 291 106 5.8561343497 159.3535170310 E' A1 (1) + 292 356 5.9001274834 160.5506310600 A1'' A2 (4) + 293 357 5.9029801390 160.6282557640 E'' A2 (4) + 294 297 5.9029801390 160.6282557640 E'' B2 (3) + 295 107 5.9248915081 161.2244944310 A1' A1 (1) + 296 207 5.9251747972 161.2322031182 E' B1 (2) + 297 108 5.9251747972 161.2322031182 E' A1 (1) + 298 358 5.9731162762 162.5367570837 E'' A2 (4) + 299 298 5.9731162762 162.5367570837 E'' B2 (3) + 300 109 6.1781785574 168.1167854391 E' A1 (1) + 301 208 6.1781785574 168.1167854393 E' B1 (2) + 302 110 6.4176469473 174.6330516091 A1' A1 (1) + 303 359 6.7349220562 183.2665462409 E'' A2 (4) + 304 299 6.7349220562 183.2665462409 E'' B2 (3) + 305 209 6.7390119993 183.3778392508 E' B1 (2) + 306 111 6.7390119993 183.3778392509 E' A1 (1) + 307 300 6.7424111318 183.4703343483 E'' B2 (3) + 308 360 6.7424111318 183.4703343483 E'' A2 (4) + 309 361 6.7526769272 183.7496808423 A1'' A2 (4) + 310 301 6.7618974452 184.0005838939 E'' B2 (3) + 311 362 6.7618974452 184.0005838939 E'' A2 (4) + 312 210 6.7693420045 184.2031606498 E' B1 (2) + 313 112 6.7693420045 184.2031606498 E' A1 (1) + 314 113 6.7815673774 184.5358299582 A1' A1 (1) + 315 302 6.8076145580 185.2446097765 A2'' B2 (3) + 316 211 6.8345967015 185.9788312288 A2' B1 (2) + 317 212 6.8418021074 186.1749002926 E' B1 (2) + 318 114 6.8418021075 186.1749002930 E' A1 (1) + 319 115 6.8641385238 186.7827050831 E' A1 (1) + 320 213 6.8641385238 186.7827050831 E' B1 (2) + 321 116 6.9607049232 189.4104103996 A1' A1 (1) + 322 363 6.9706190526 189.6801875758 E'' A2 (4) + 323 303 6.9706190526 189.6801875758 E'' B2 (3) + 324 304 6.9765103548 189.8404980585 A2'' B2 (3) + 325 214 7.0202545309 191.0308376050 E' B1 (2) + 326 117 7.0202545309 191.0308376066 E' A1 (1) + 327 118 7.0898513864 192.9246643253 A1' A1 (1) + 328 305 7.2675127793 197.7590766012 E'' B2 (3) + 329 364 7.2675127793 197.7590766012 E'' A2 (4) + 330 215 7.2716933882 197.8728367524 E' B1 (2) + 331 119 7.2716933882 197.8728367527 E' A1 (1) + 332 306 7.2871671519 198.2938992711 A2'' B2 (3) + 333 307 7.2893006561 198.3519548704 E'' B2 (3) + 334 365 7.2893006561 198.3519548705 E'' A2 (4) + 335 216 7.2978756812 198.5852931654 E' B1 (2) + 336 120 7.2978756812 198.5852931656 E' A1 (1) + 337 217 7.2994860568 198.6291137143 A2' B1 (2) + 338 121 7.4611897183 203.0292940446 A1' A1 (1) + 339 308 7.5020811505 204.1420064844 A2'' B2 (3) + 340 218 7.5114238427 204.3962340624 E' B1 (2) + 341 122 7.5114238427 204.3962340629 E' A1 (1) + 342 123 7.5366631315 205.0830300276 A1' A1 (1) + 343 124 8.0459947844 218.9426489126 A1' A1 (1) + 344 219 8.2005516257 223.1483543789 E' B1 (2) + 345 125 8.2005516259 223.1483543833 E' A1 (1) + 346 126 8.2235390576 223.7738742014 A1' A1 (1) + 347 309 8.3524467603 227.2816311239 A2'' B2 (3) + 348 366 8.9664226619 243.9887647805 A1'' A2 (4) + 349 220 9.0703887647 246.8178262627 E' B1 (2) + 350 127 9.0703887647 246.8178262629 E' A1 (1) + 351 310 9.0987517239 247.5896216203 A2'' B2 (3) + 352 311 9.1430480748 248.7949866070 E'' B2 (3) + 353 367 9.1430480748 248.7949866070 E'' A2 (4) + 354 221 9.2297123601 251.1532417015 E' B1 (2) + 355 128 9.2297123602 251.1532417042 E' A1 (1) + 356 129 9.4607010867 257.4387645031 A1' A1 (1) + 357 368 9.6377708814 262.2570785750 E'' A2 (4) + 358 312 9.6377708814 262.2570785750 E'' B2 (3) + 359 222 9.8565917114 268.2114960769 A2' B1 (2) + 360 223 9.9811577086 271.6011091856 E' B1 (2) + 361 130 9.9811577087 271.6011091877 E' A1 (1) + 362 131 10.1916274417 277.3282817847 A1' A1 (1) + 363 313 10.2985760243 280.2385006717 A2'' B2 (3) + 364 132 14.6620974747 398.9759558327 A1' A1 (1) + 365 133 14.8382260018 403.7686567108 A1' A1 (1) + 366 224 14.8958354971 405.3362907759 E' B1 (2) + 367 134 14.8958354973 405.3362907817 E' A1 (1) + 368 314 15.0528614793 409.6091849808 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 22.24/ 6.36 seconds. +--executable xvscf finished with status 0 in 6.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 50218074 AO integrals were read. + 58767458 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 99181239 AO integrals were read. + 116403613 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 191069320 AO integrals were read. + 227985637 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 145970767 AO integrals were read. + 175761994 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3562202 1 185 1.9551023 2 + 2 -31.9406057 1 186 2.1844797 2 + 3 -27.4147999 1 187 2.1889693 2 + 4 -20.6807420 1 188 2.2939969 2 + 5 -20.6580164 1 189 2.3857948 2 + 6 -20.6580163 1 190 2.4102294 2 + 7 -11.4023656 1 191 2.5253348 2 + 8 -11.3878642 1 192 2.5437565 2 + 9 -11.3878619 1 193 2.5900932 2 + 10 -4.1344543 1 194 2.7478592 2 + 11 -2.7112661 1 195 2.7915349 2 + 12 -1.5280952 1 196 2.8559894 2 + 13 -1.5064092 1 197 2.9035411 2 + 14 -1.5061937 1 198 2.9383966 2 + 15 -0.8661843 1 199 2.9832993 2 + 16 -0.8076969 1 200 3.0794062 2 + 17 -0.8068440 1 201 3.1749528 2 + 18 -0.7321885 1 202 3.3473915 2 + 19 -0.6698419 1 203 3.3753849 2 + 20 -0.6492069 1 204 3.3834168 2 + 21 -0.6255578 1 205 3.4617820 2 + 22 -0.6082418 1 206 3.6068348 2 + 23 -0.3497025 1 207 3.7802750 2 + 24 -27.4147999 2 208 3.8688586 2 + 25 -20.6580163 2 209 3.9930914 2 + 26 -11.3878619 2 210 4.0509749 2 + 27 -2.7112661 2 211 4.0746379 2 + 28 -1.5061937 2 212 4.6430648 2 + 29 -0.8076969 2 213 4.6759927 2 + 30 -0.6698419 2 214 4.7038103 2 + 31 -0.6492069 2 215 4.9830758 2 + 32 -0.6378576 2 216 5.1127067 2 + 33 -0.6255578 2 217 5.5055168 2 + 34 -0.3497025 2 218 5.5245340 2 + 35 -27.4252920 3 219 5.5252664 2 + 36 -20.6807423 3 220 5.8561343 2 + 37 -11.4023661 3 221 5.9251748 2 + 38 -2.7229999 3 222 6.1781786 2 + 39 -1.5279358 3 223 6.7390120 2 + 40 -0.8262671 3 224 6.7693420 2 + 41 -0.6742769 3 225 6.8345967 2 + 42 -0.6702752 3 226 6.8418021 2 + 43 -0.6310405 3 227 6.8641385 2 + 44 -0.6033822 3 228 7.0202545 2 + 45 -0.4817110 3 229 7.2716934 2 + 46 -0.6742769 4 230 7.2978757 2 + 47 -0.6310405 4 231 7.2994861 2 + 48 -0.4817110 4 232 7.5114238 2 + 49 0.0698504 1 233 8.2005516 2 + 50 0.1025820 1 234 9.0703888 2 + 51 0.1328653 1 235 9.2297124 2 + 52 0.1487666 1 236 9.8565917 2 + 53 0.2533409 1 237 9.9811577 2 + 54 0.3279854 1 238 14.8958355 2 + 55 0.3300009 1 239 0.0947455 3 + 56 0.3476427 1 240 0.0993176 3 + 57 0.4159131 1 241 0.1462748 3 + 58 0.4611733 1 242 0.2125196 3 + 59 0.4862651 1 243 0.3915761 3 + 60 0.5564373 1 244 0.4085647 3 + 61 0.5889123 1 245 0.4440109 3 + 62 0.6446121 1 246 0.5116994 3 + 63 0.6679783 1 247 0.6042949 3 + 64 0.6936863 1 248 0.6485027 3 + 65 0.7114809 1 249 0.7240153 3 + 66 0.7619883 1 250 0.7544462 3 + 67 0.7620269 1 251 0.8464439 3 + 68 0.8404668 1 252 0.8696467 3 + 69 0.8890988 1 253 0.9171434 3 + 70 0.8927626 1 254 0.9782091 3 + 71 0.9443410 1 255 0.9940492 3 + 72 1.0783407 1 256 1.0677286 3 + 73 1.0885724 1 257 1.1439578 3 + 74 1.1168433 1 258 1.2942175 3 + 75 1.2005750 1 259 1.4460176 3 + 76 1.2496932 1 260 1.4882577 3 + 77 1.2903044 1 261 1.6134110 3 + 78 1.3326171 1 262 1.7171824 3 + 79 1.3600502 1 263 1.8327596 3 + 80 1.4881111 1 264 1.8794632 3 + 81 1.5029934 1 265 2.1932991 3 + 82 1.5645043 1 266 2.2205367 3 + 83 1.7538729 1 267 2.2948406 3 + 84 1.7574908 1 268 2.3483276 3 + 85 1.8902943 1 269 2.3859838 3 + 86 1.9435279 1 270 2.4374731 3 + 87 1.9551023 1 271 2.5012462 3 + 88 2.0419591 1 272 2.5497061 3 + 89 2.1889693 1 273 2.7301297 3 + 90 2.2939969 1 274 2.7707972 3 + 91 2.2970923 1 275 2.9193525 3 + 92 2.3978135 1 276 2.9224033 3 + 93 2.4102294 1 277 2.9833509 3 + 94 2.5253348 1 278 3.1200575 3 + 95 2.5268836 1 279 3.1704799 3 + 96 2.5437565 1 280 3.1869580 3 + 97 2.5900932 1 281 3.3192207 3 + 98 2.6289273 1 282 3.3638155 3 + 99 2.7915349 1 283 3.3940760 3 + 100 2.8082227 1 284 3.4838989 3 + 101 2.9035411 1 285 3.5327765 3 + 102 2.9266212 1 286 3.7915567 3 + 103 2.9832993 1 287 3.8726677 3 + 104 3.0794062 1 288 3.9159766 3 + 105 3.1749528 1 289 4.0930982 3 + 106 3.2221201 1 290 4.1054538 3 + 107 3.3406996 1 291 4.6386508 3 + 108 3.3473915 1 292 4.6743200 3 + 109 3.3753849 1 293 4.6866652 3 + 110 3.3834168 1 294 4.9403418 3 + 111 3.4612073 1 295 5.3946965 3 + 112 3.5291230 1 296 5.5072241 3 + 113 3.6068348 1 297 5.5250136 3 + 114 3.7802750 1 298 5.5264265 3 + 115 3.8341632 1 299 5.6842183 3 + 116 3.8688586 1 300 5.9029801 3 + 117 3.9930914 1 301 5.9731163 3 + 118 4.0746379 1 302 6.7349221 3 + 119 4.1250843 1 303 6.7424111 3 + 120 4.2858841 1 304 6.7618974 3 + 121 4.6430648 1 305 6.8076146 3 + 122 4.6759927 1 306 6.9706191 3 + 123 4.7764704 1 307 6.9765104 3 + 124 4.9465432 1 308 7.2675128 3 + 125 4.9830758 1 309 7.2871672 3 + 126 5.1127067 1 310 7.2893007 3 + 127 5.1182091 1 311 7.5020812 3 + 128 5.3564219 1 312 8.3524468 3 + 129 5.5066558 1 313 9.0987517 3 + 130 5.5252664 1 314 9.1430481 3 + 131 5.8561343 1 315 9.6377709 3 + 132 5.9248915 1 316 10.2985760 3 + 133 5.9251748 1 317 15.0528615 3 + 134 6.1781786 1 318 0.0947455 4 + 135 6.4176469 1 319 0.2125196 4 + 136 6.7390120 1 320 0.4085647 4 + 137 6.7693420 1 321 0.4440109 4 + 138 6.7815674 1 322 0.6042949 4 + 139 6.8418021 1 323 0.8179994 4 + 140 6.8641385 1 324 0.8464439 4 + 141 6.9607049 1 325 0.8696467 4 + 142 7.0202545 1 326 0.9782091 4 + 143 7.0898514 1 327 0.9940492 4 + 144 7.2716934 1 328 1.1439578 4 + 145 7.2978757 1 329 1.4460176 4 + 146 7.4611897 1 330 1.7171824 4 + 147 7.5114238 1 331 1.7738993 4 + 148 7.5366631 1 332 1.8327596 4 + 149 8.0459948 1 333 1.8794632 4 + 150 8.2005516 1 334 2.2205367 4 + 151 8.2235391 1 335 2.2948406 4 + 152 9.0703888 1 336 2.3859838 4 + 153 9.2297124 1 337 2.5012462 4 + 154 9.4607011 1 338 2.7301297 4 + 155 9.9811577 1 339 2.8556020 4 + 156 10.1916274 1 340 2.9224033 4 + 157 14.6620975 1 341 3.0999339 4 + 158 14.8382260 1 342 3.1200575 4 + 159 14.8958355 1 343 3.1704799 4 + 160 0.1025820 2 344 3.2557018 4 + 161 0.1328653 2 345 3.3192207 4 + 162 0.1388561 2 346 3.3638155 4 + 163 0.1487666 2 347 3.3940760 4 + 164 0.3300009 2 348 3.5327765 4 + 165 0.4611733 2 349 3.8726677 4 + 166 0.4862651 2 350 4.0930982 4 + 167 0.5260693 2 351 4.6386508 4 + 168 0.5564373 2 352 4.6866652 4 + 169 0.6679783 2 353 5.5053838 4 + 170 0.6936863 2 354 5.5250136 4 + 171 0.7620269 2 355 5.6842183 4 + 172 0.8404668 2 356 5.9001275 4 + 173 0.8890988 2 357 5.9029801 4 + 174 0.9017102 2 358 5.9731163 4 + 175 0.9443410 2 359 6.7349221 4 + 176 1.0885724 2 360 6.7424111 4 + 177 1.1168433 2 361 6.7526769 4 + 178 1.1703190 2 362 6.7618974 4 + 179 1.2496932 2 363 6.9706191 4 + 180 1.3326171 2 364 7.2675128 4 + 181 1.4881111 2 365 7.2893007 4 + 182 1.5645043 2 366 8.9664227 4 + 183 1.7574908 2 367 9.1430481 4 + 184 1.8902943 2 368 9.6377709 4 +------------------------------------------------------------------------ + -261.35622021864208 -31.940605716195613 -27.414799916879495 -20.680742021671012 -20.658016360132706 -20.658016336403641 -11.402365594218052 -11.387864191520316 -11.387861856223308 -4.1344542925526824 -2.7112661267477400 -1.5280951917552505 -1.5064091694530661 -1.5061936589865257 -0.86618426852259467 -0.80769693943795839 -0.80684395168917034 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0.76198832931052307 0.76202689234642662 0.84046684276008665 0.88909882354960534 0.89276261905476129 0.94434102921733820 1.0783407144748207 1.0885724123098151 1.1168433013654349 1.2005750348266895 1.2496932247065471 1.2903043961210154 1.3326171210513729 1.3600501788910992 1.4881110577345760 1.5029934105860112 1.5645042808979905 1.7538729394511978 1.7574907536426367 1.8902943360529292 1.9435279085023962 1.9551022623351817 2.0419591183485477 2.1889692791698150 2.2939968826941244 2.2970923339802378 2.3978134995742142 2.4102294175452359 2.5253347802415420 2.5268835614648553 2.5437564962160120 2.5900931969380698 2.6289272953597007 2.7915349316579019 2.8082226929311367 2.9035410619925544 2.9266211890654286 2.9832993079717540 3.0794061900975849 3.1749528257449580 3.2221201280326190 3.3406995544076441 3.3473915053090177 3.3753849102773099 3.3834167752923743 3.4612072899967914 3.5291230277169534 3.6068348419557612 3.7802749665172559 3.8341632229968914 3.8688585847215671 3.9930913723312154 4.0746379058333515 4.1250843302548770 4.2858841108184125 4.6430648296848860 4.6759926941546484 4.7764703986169819 4.9465431831364919 4.9830758206273709 5.1127066770904106 5.1182091145417363 5.3564219369369015 5.5066558167108406 5.5252664097522413 5.8561343496774194 5.9248915081236158 5.9251747971845656 6.1781785573999182 6.4176469473107955 6.7390119993257622 6.7693420044872195 6.7815673773559704 6.8418021074607172 6.8641385238471484 6.9607049232056371 7.0202545309260218 7.0898513864337680 7.2716933881683739 7.2978756811592476 7.4611897182941789 7.5114238426739774 7.5366631314877459 8.0459947843970845 8.2005516258784397 8.2235390576055032 9.0703887646833490 9.2297123601651947 9.4607010867026666 9.9811577087142780 10.191627441650924 14.662097474718529 14.838226001797521 14.895835497349037 0.10258203630882198 0.13286534911813122 0.13885609779501787 0.14876664803852216 0.33000087736040862 0.46117331301775205 0.48626510741544032 0.52606925567335827 0.55643731464827184 0.66797827464668802 0.69368631177368223 0.76202689234818066 0.84046684275386729 0.88909882345932445 0.90171023150590612 0.94434102918102647 1.0885724106062675 1.1168433001898221 1.1703190186118408 1.2496932217880588 1.3326171195573768 1.4881110571682588 1.5645042808796583 1.7574907535793258 1.8902943359731199 1.9551022622109473 2.1844797055479512 2.1889692789653989 2.2939968826655579 2.3857947810993108 2.4102294173040120 2.5253347802102364 2.5437564962060555 2.5900931966995975 2.7478591582373948 2.7915349310673170 2.8559893913966854 2.9035410617838169 2.9383966441524798 2.9832993079242756 3.0794061899222025 3.1749528257361956 3.3473915052867231 3.3753849102071851 3.3834167743215051 3.4617820275371063 3.6068348419437162 3.7802749646157712 3.8688585841483345 3.9930913723274917 4.0509748557627683 4.0746379058248161 4.6430648296823636 4.6759926940986496 4.7038103161683225 4.9830758198367953 5.1127066768595384 5.5055167605199786 5.5245339704351037 5.5252664097527182 5.8561343496630016 5.9251747971841002 6.1781785574077590 6.7390119993251876 6.7693420044866466 6.8345967014958520 6.8418021074454005 6.8641385238482258 7.0202545308650777 7.2716933881579049 7.2978756811518890 7.2994860567921096 7.5114238426547573 8.2005516257190401 9.0703887646788584 9.2297123600681239 9.8565917114268871 9.9811577086362320 14.895835497136346 9.4745505845998793E-002 9.9317625879189575E-002 0.14627484743793884 0.21251959040664692 0.39157606348601681 0.40856473132099214 0.44401089786509285 0.51169939267476072 0.60429489835177219 0.64850271692007666 0.72401525800479960 0.75444621625614061 0.84644387687709810 0.86964665962841814 0.91714336417602860 0.97820912696837148 0.99404915483366485 1.0677285852851666 1.1439578430059112 1.2942175262403119 1.4460175543460223 1.4882577141430995 1.6134109987580405 1.7171823569248761 1.8327596498084515 1.8794631788959806 2.1932990814621864 2.2205367338779269 2.2948406085818394 2.3483276352357358 2.3859837817781950 2.4374730752448146 2.5012462191861595 2.5497060869920523 2.7301296613127182 2.7707972385686204 2.9193524845891865 2.9224033274729884 2.9833508726270490 3.1200575026478505 3.1704799419568004 3.1869579972633866 3.3192206933337394 3.3638154637498006 3.3940760270503540 3.4838988516082630 3.5327764678698474 3.7915567206731842 3.8726677181305553 3.9159765906780071 4.0930982316602700 4.1054537808647327 4.6386508338589598 4.6743200312076771 4.6866651731827886 4.9403417922807096 5.3946965366833499 5.5072240902306131 5.5250135975260655 5.5264264614371648 5.6842182626692672 5.9029801389651091 5.9731162761722345 6.7349220562183865 6.7424111318152198 6.7618974452389669 6.8076145579770335 6.9706190526063150 6.9765103547977914 7.2675127792715228 7.2871671519310786 7.2893006560792761 7.5020811505085225 8.3524467603455719 9.0987517238946136 9.1430480747630387 9.6377708813965537 10.298576024316898 15.052861479317508 9.4745505846015557E-002 0.21251959040633700 0.40856473131514237 0.44401089786431858 0.60429489834794270 0.81799944821003756 0.84644387687591505 0.86964665962640919 0.97820912696546514 0.99404915482849665 1.1439578429953747 1.4460175543438345 1.7171823569226647 1.7738993078081011 1.8327596498084167 1.8794631788953415 2.2205367338792432 2.2948406085856177 2.3859837817800611 2.5012462191868701 2.7301296613126329 2.8556019607880541 2.9224033274727508 3.0999339057010311 3.1200575026479451 3.1704799419572374 3.2557018093266605 3.3192206933333193 3.3638154637496047 3.3940760270505201 3.5327764678691822 3.8726677181304683 4.0930982316599316 4.6386508338580796 4.6866651731793683 5.5053838082698752 5.5250135975256480 5.6842182626640954 5.9001274834111799 5.9029801389650585 5.9731162761713259 6.7349220562176919 6.7424111318152899 6.7526769271982046 6.7618974452395859 6.9706190526048299 7.2675127792719483 7.2893006560796820 8.9664226619418308 9.1430480747632714 9.6377708813961895 + @CHECKOUT-I, Total execution time (CPU/WALL): 1989.71/ 342.99 seconds. +--executable xvtran finished with status 0 in 343.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 330706899 + PPPH 198331894 + PPHH 29787672 + PHPH 15299616 + PHHH 4610446 + HHHH 182175 + + TOTAL 578918702 + @CHECKOUT-I, Total execution time (CPU/WALL): 75.32/ 71.24 seconds. +--executable xintprc finished with status 0 in 71.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 13.75/ 13.89 seconds. +--executable xfillfc finished with status 0 in 13.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00161 2.00137 2.00137 2.00033 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98057 1.98034 1.98034 1.98034 1.98025 + 1.96151 1.96098 1.96097 1.96097 1.96051 1.95407 1.93833 1.93833 + 1.93779 1.93758 1.93758 1.93675 1.93675 1.93554 1.93110 1.93110 + 1.93107 1.93107 1.92773 1.91646 1.89819 1.89819 1.87869 1.87869 + 0.11645 0.11645 0.10550 0.10550 0.07761 0.07573 0.07369 0.07343 + 0.07343 0.06253 0.06253 0.02728 0.02599 0.02599 0.02561 0.02370 + 0.02232 0.02232 0.01957 0.01782 0.01782 0.01545 0.01287 0.01287 + 0.01242 0.01238 0.01210 0.01156 0.01156 0.01034 0.00945 0.00945 + 0.00928 0.00913 0.00913 0.00891 0.00888 0.00888 0.00882 0.00882 + 0.00824 0.00824 0.00812 0.00807 0.00807 0.00799 0.00799 0.00757 + 0.00714 0.00714 0.00710 0.00699 0.00699 0.00690 0.00690 0.00667 + 0.00667 0.00622 0.00622 0.00558 0.00555 0.00555 0.00550 0.00539 + 0.00539 0.00456 0.00446 0.00446 0.00430 0.00400 0.00400 0.00342 + 0.00342 0.00325 0.00313 0.00313 0.00312 0.00299 0.00275 0.00275 + 0.00259 0.00259 0.00246 0.00241 0.00240 0.00240 0.00222 0.00222 + 0.00222 0.00222 0.00221 0.00181 0.00170 0.00170 0.00169 0.00165 + 0.00165 0.00149 0.00149 0.00145 0.00143 0.00143 0.00139 0.00138 + 0.00138 0.00138 0.00117 0.00116 0.00112 0.00109 0.00109 0.00104 + 0.00104 0.00093 0.00093 0.00089 0.00089 0.00089 0.00086 0.00086 + 0.00081 0.00075 0.00075 0.00072 0.00072 0.00072 0.00070 0.00070 + 0.00069 0.00069 0.00066 0.00064 0.00063 0.00063 0.00059 0.00058 + 0.00057 0.00057 0.00054 0.00054 0.00053 0.00052 0.00052 0.00051 + 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 0.00049 0.00049 + 0.00049 0.00048 0.00048 0.00048 0.00048 0.00046 0.00045 0.00045 + 0.00043 0.00042 0.00042 0.00041 0.00041 0.00041 0.00037 0.00037 + 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 + 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00032 0.00032 + 0.00032 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00029 + 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 + 0.00027 0.00027 0.00026 0.00026 0.00026 0.00026 0.00026 0.00025 + 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 + 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 + 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 + 0.00018 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00016 + 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 + 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00012 0.00012 + 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 + 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 + 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 + 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 + 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 + 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 + 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 + 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 2444.43/ 409.00 seconds. +--executable xdens finished with status 0 in 409.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 155.30/ 131.71 seconds. +--executable xanti finished with status 0 in 131.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2590.50/ 85.09 seconds. +--executable xbcktrn finished with status 0 in 85.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000003 + C #2 y -2.6923567821 + C #2 z -0.0000000001 + C #3 x -2.3093351659 + C #3 z -1.3332952799 + C #4 z 1.3332952798 + O #5 y 3.3236898936 + O #5 z -0.0000000000 + O #6 x 2.8147127010 + O #6 z 1.6250751355 + O #7 z -1.6250751357 + + + FE#1 0.0000000000 0.0000000000 0.0000000003 + C #2 1 0.0000000000 -1.3461783911 -0.0000000000 + C #2 2 0.0000000000 1.3461783911 -0.0000000000 + C #3 1 -1.1546675830 0.0000000000 -0.6666476399 + C #3 2 1.1546675830 0.0000000000 -0.6666476399 + C #4 0.0000000000 0.0000000000 1.3332952798 + O #5 1 0.0000000000 1.6618449468 -0.0000000000 + O #5 2 0.0000000000 -1.6618449468 -0.0000000000 + O #6 1 1.4073563505 0.0000000000 0.8125375678 + O #6 2 -1.4073563505 0.0000000000 0.8125375678 + O #7 0.0000000000 0.0000000000 -1.6250751357 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000192 + C #2 y -17.3453754273 + C #2 z 0.0000000022 + C #3 x -17.8952901467 + C #3 z -10.3318505633 + C #4 z 10.3318505777 + O #5 y -119.1754990104 + O #5 z 0.0000000001 + O #6 x -100.9470431627 + O #6 z -58.2818025434 + O #7 z 58.2818025459 + + + FE#1 0.0000000000 0.0000000000 -0.0000000192 + C #2 1 0.0000000000 -8.6726877137 0.0000000011 + C #2 2 0.0000000000 8.6726877137 0.0000000011 + C #3 1 -8.9476450733 0.0000000000 -5.1659252816 + C #3 2 8.9476450733 0.0000000000 -5.1659252816 + C #4 0.0000000000 0.0000000000 10.3318505777 + O #5 1 0.0000000000 -59.5877495052 0.0000000001 + O #5 2 0.0000000000 59.5877495052 0.0000000001 + O #6 1 -50.4735215813 0.0000000000 -29.1409012717 + O #6 2 50.4735215813 0.0000000000 -29.1409012717 + O #7 0.0000000000 0.0000000000 58.2818025459 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000001 + C #2 y -0.9447513701 + C #2 z -0.0000000000 + C #3 x -0.7807221405 + C #3 z -0.4507501382 + C #4 z 0.4507501384 + O #5 y 1.4725597904 + O #5 z -0.0000000000 + O #6 x 1.2262553516 + O #6 z 0.7079788573 + O #7 z -0.7079788575 + + + FE#1 0.0000000000 0.0000000000 -0.0000000001 + C #2 1 0.0000000000 -0.4723756851 -0.0000000000 + C #2 2 0.0000000000 0.4723756851 -0.0000000000 + C #3 1 -0.3903610702 0.0000000000 -0.2253750691 + C #3 2 0.3903610702 0.0000000000 -0.2253750691 + C #4 0.0000000000 0.0000000000 0.4507501384 + O #5 1 0.0000000000 0.7362798952 -0.0000000000 + O #5 2 0.0000000000 -0.7362798952 -0.0000000000 + O #6 1 0.6131276758 0.0000000000 0.3539894287 + O #6 2 -0.6131276758 0.0000000000 0.3539894287 + O #7 0.0000000000 0.0000000000 -0.7079788575 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.10 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000189 + C #2 y 2.1347166598 + C #2 z -0.0000000021 + C #3 x 4.7230007754 + C #3 z 2.7268257494 + C #4 z -2.7268257639 + O #5 y 68.3384766506 + O #5 z -0.0000000001 + O #6 x 57.4604046178 + O #6 z 33.1747800734 + O #7 z -33.1747800756 + + + FE#1 0.0000000000 0.0000000000 0.0000000189 + C #2 1 0.0000000000 1.0673583299 -0.0000000010 + C #2 2 0.0000000000 -1.0673583299 -0.0000000010 + C #3 1 2.3615003877 0.0000000000 1.3634128747 + C #3 2 -2.3615003877 0.0000000000 1.3634128747 + C #4 0.0000000000 0.0000000000 -2.7268257639 + O #5 1 0.0000000000 34.1692383253 -0.0000000001 + O #5 2 0.0000000000 -34.1692383253 -0.0000000001 + O #6 1 28.7302023089 0.0000000000 16.5873900367 + O #6 2 -28.7302023089 0.0000000000 16.5873900367 + O #7 0.0000000000 0.0000000000 -33.1747800756 + + + Evaluation of 2e integral derivatives required 8562.11 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y -0.0000061702 + C #2 z 0.0000000000 + C #3 x -0.0000037903 + C #3 z -0.0000021883 + C #4 z 0.0000021883 + O #5 y 0.0000063133 + O #5 z -0.0000000000 + O #6 x 0.0000086580 + O #6 z 0.0000049987 + O #7 z -0.0000049987 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.0000030851 0.0000000000 + C #2 2 0.0000000000 0.0000030851 0.0000000000 + C #3 1 -0.0000018952 0.0000000000 -0.0000010942 + C #3 2 0.0000018952 0.0000000000 -0.0000010942 + C #4 0.0000000000 0.0000000000 0.0000021883 + O #5 1 0.0000000000 0.0000031566 -0.0000000000 + O #5 2 0.0000000000 -0.0000031566 -0.0000000000 + O #6 1 0.0000043290 0.0000000000 0.0000024993 + O #6 2 -0.0000043290 0.0000000000 0.0000024993 + O #7 0.0000000000 0.0000000000 -0.0000049987 + + + Molecular gradient norm 0.151E-04 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 8566.18/ 595.15 seconds. +--executable xvdint finished with status 0 in 595.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 12. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000001320 + 0.000000000000000 -0.000003085103197 0.000000000000276 + 0.000000000000000 0.000003085103197 0.000000000000276 + -0.000001895154146 0.000000000000000 -0.000001094167812 + 0.000001895154146 0.000000000000000 -0.000001094167812 + 0.000000000000000 0.000000000000000 0.000002188334418 + 0.000000000000000 0.000003156625014 -0.000000000000043 + 0.000000000000000 -0.000003156625014 -0.000000000000043 + 0.000004329000193 0.000000000000000 0.000002499349030 + -0.000004329000193 0.000000000000000 0.000002499349030 + 0.000000000000000 0.000000000000000 -0.000004998699669 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.423443832141189 0.000003085103197 + [rFeCE] 3.430093894973516 0.000002188335167 + [a90 ] 1.570796326794897 0.000000000000221 + [rFeCE] 3.430093894973516 0.000002188335167 + [a120 ] 2.094395102393195 -0.000000000000679 + [dn90 ] -1.570796326794897 0.000000000000813 + [rFeCE] 3.430093894973516 0.000002188335167 + [a120 ] 2.094395102393195 -0.000000000000679 + [d90 ] 1.570796326794897 -0.000000000000122 + [rFeCA] 3.423443832141189 0.000003085103197 + [a90 ] 1.570796326794897 0.000000000000221 + [dn90 ] -1.570796326794897 0.000000000000813 + [rFeOA] 5.588795663352474 -0.000003156625014 + [a90 ] 1.570796326794897 0.000000000000221 + [d90 ] 1.570796326794897 -0.000000000000122 + [rFeOA] 5.588795663352474 -0.000003156625014 + [a90 ] 1.570796326794897 0.000000000000221 + [dn90 ] -1.570796326794897 0.000000000000813 + [rFeOE] 5.600530350455062 -0.000004998698993 + [a90 ] 1.570796326794897 0.000000000000221 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.600530350455062 -0.000004998698993 + [a90 ] 1.570796326794897 0.000000000000221 + [d0 ] -0.000000000000000 -0.000000000000000 + [rFeOE] 5.600530350455062 -0.000004998698993 + [a90 ] 1.570796326794897 0.000000000000221 + [d0 ] 0.000000000000000 -0.000000000000000 + 11 -1 0 **** + Hessian from cycle 11 read. + BFGS update using last two gradients and previous step. + Optimization cycle 12. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.262937 0.046044 -1.079075 -0.060490 + rFeCE 0.046044 1.265622 -0.044916 -1.092597 + rFeOA -1.079075 -0.044916 1.121807 0.030086 + rFeOE -0.060490 -1.092597 0.030086 1.142985 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.476593 0.490354 0.547231 0.482649 + rFeCE 0.490448 -0.481086 -0.478430 0.546919 + rFeOA 0.507164 0.524563 -0.517958 -0.446473 + rFeOE 0.524503 -0.502934 0.450957 -0.518257 + The eigenvalues of the Hessian matrix: + 0.09546 0.12545 2.19419 2.37826 + Gradients along Hessian eigenvectors: + -0.00000 0.00000 -0.00000 0.00001 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00002. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000030851 0.0000012358 1.8116084499 1.8116096856 + rFeCE 0.0000021883 0.0000064119 1.8151275115 1.8151339235 + rFeOA -0.0000031566 0.0000027150 2.9574632869 2.9574660019 + rFeOE -0.0000049987 0.0000084386 2.9636730159 2.9636814544 +-------------------------------------------------------------------------- + Minimum force: 0.000002188 / RMS force: 0.000003509 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.81161 0.00000 + C [ 3] 1.81513 2.56449 0.00000 + C [ 4] 1.81513 2.56449 3.14389 0.00000 + C [ 5] 1.81513 2.56449 3.14389 3.14389 0.00000 + C [ 6] 1.81161 3.62322 2.56449 2.56449 2.56449 + O [ 7] 2.95746 1.14585 3.47005 3.47005 3.47005 + O [ 8] 2.95746 4.76907 3.47005 3.47005 3.47005 + O [ 9] 2.96367 3.47351 1.14855 4.17822 4.17822 + O [10] 2.96367 3.47351 4.17822 1.14855 4.17822 + O [11] 2.96367 3.47351 4.17822 4.17822 1.14855 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.76907 0.00000 + O [ 8] 1.14585 5.91493 0.00000 + O [ 9] 3.47351 4.18688 4.18688 0.00000 + O [10] 3.47351 4.18688 4.18688 5.13323 0.00000 + O [11] 3.47351 4.18688 4.18688 5.13323 5.13323 + + O + [11] + O [11] 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCA= 1.811609685642178 +rFeCE= 1.815133923463900 +a90 = 90.000000000000000 +a120 = 119.999999999999986 +dn90 = -90.000000000000000 +d90 = 90.000000000000000 +rFeOA= 2.957466001887590 +rFeOE= 2.963681454436961 +d0 = 0.000000000000000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 500 + SCF_CONV = 8 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 -3.4234438 0.0000000 + Electron density 0.0000000 3.4234438 0.0000000 + Electron density -2.9705485 -0.0000000 -1.7150469 + Electron density 2.9705485 -0.0000000 -1.7150469 + Electron density -0.0000000 0.0000000 3.4300939 + Electron density 0.0000000 -5.5887957 0.0000000 + Electron density 0.0000000 5.5887957 0.0000000 + Electron density -4.8502016 -0.0000000 -2.8002652 + Electron density 4.8502016 -0.0000000 -2.8002652 + Electron density -0.0000000 -0.0000000 5.6005304 + Field gradient 0.0000000 0.0000000 0.0000000 + Field gradient 0.0000000 -3.4234438 0.0000000 + Field gradient 0.0000000 3.4234438 0.0000000 + Field gradient -2.9705485 -0.0000000 -1.7150469 + Field gradient 2.9705485 -0.0000000 -1.7150469 + Field gradient -0.0000000 0.0000000 3.4300939 + Field gradient 0.0000000 -5.5887957 0.0000000 + Field gradient 0.0000000 5.5887957 0.0000000 + Field gradient -4.8502016 -0.0000000 -2.8002652 + Field gradient 4.8502016 -0.0000000 -2.8002652 + Field gradient -0.0000000 -0.0000000 5.6005304 + Potential 0.0000000 0.0000000 0.0000000 + Potential 0.0000000 -3.4234438 0.0000000 + Potential 0.0000000 3.4234438 0.0000000 + Potential -2.9705485 -0.0000000 -1.7150469 + Potential 2.9705485 -0.0000000 -1.7150469 + Potential -0.0000000 0.0000000 3.4300939 + Potential 0.0000000 -5.5887957 0.0000000 + Potential 0.0000000 5.5887957 0.0000000 + Potential -4.8502016 -0.0000000 -2.8002652 + Potential 4.8502016 -0.0000000 -2.8002652 + Potential -0.0000000 -0.0000000 5.6005304 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 20.52/ 19.55 seconds. +--executable xvprop finished with status 0 in 19.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 23 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = 0.0000000000 + Components of second moment + XX = 537.2172852393 YY = 693.2933248326 ZZ = 537.2172852394 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = -1.0182921522 YY = 2.0365843045 ZZ = -1.0182921523 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -0.0000000000 YYY = -0.0000000000 ZZZ = -52.0165644822 + XXY = 0.0000000000 XXZ = 52.0165644816 XYY = 0.0000000000 + YYZ = 0.0000000007 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 27.0225840081 p**4 = -36.1393061154 Total = -9.1167221073 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 122.1398700852 + 6 122.1398700852 + 3 122.0550645570 + 5 122.0550645570 + 4 122.0550645569 + 7 299.1651312975 + 8 299.1651312975 + 9 299.1431955027 + 11 299.1431955027 + 10 299.1431955029 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = -0.6479819977 YY = 1.2959639987 ZZ = -0.6479819973 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = 0.5390764907 YY = -1.0781529813 ZZ = 0.5390764907 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = 0.5390764907 YY = -1.0781529813 ZZ = 0.5390764907 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = -0.6436405128 YY = 0.5544006830 ZZ = 0.0892398299 + XY = -0.0000000000 XZ = -0.6346929948 YZ = -0.0000000000 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.6436405128 YY = 0.5544006830 ZZ = 0.0892398299 + XY = 0.0000000000 XZ = 0.6346929948 YZ = -0.0000000000 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.4556800013 YY = 0.5544006830 ZZ = -1.0100806842 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.1954717416 YY = -0.3909434831 ZZ = 0.1954717416 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.1954717416 YY = -0.3909434831 ZZ = 0.1954717416 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.2859867600 YY = 0.4655757532 ZZ = -0.1795889931 + XY = 0.0000000000 XZ = -0.0921431691 YZ = 0.0000000000 + Z-matrix center 11: + Atomic charge is 8 + XX = -0.2859867600 YY = 0.4655757532 ZZ = -0.1795889931 + XY = -0.0000000000 XZ = 0.0921431691 YZ = 0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.1263901096 YY = 0.4655757532 ZZ = -0.3391856435 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6798795041 + 2 -14.5961306526 + 6 -14.5961306526 + 3 -14.6065227583 + 5 -14.6065227583 + 4 -14.6065227583 + 7 -22.2248293185 + 8 -22.2248293185 + 9 -22.2472576861 + 11 -22.2472576861 + 10 -22.2472576861 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = 0.0000000000 + Components of second moment + XX = 535.4214567230 YY = 692.0576488888 ZZ = 535.4214567231 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = -0.7382158660 YY = 1.4764317320 ZZ = -0.7382158661 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -0.0000000000 YYY = -0.0000000000 ZZZ = -33.1486038043 + XXY = 0.0000000000 XXZ = 33.1486038036 XYY = 0.0000000000 + YYZ = 0.0000000007 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 27.0231953315 p**4 = -36.1419416083 Total = -9.1187462768 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.8993707140 + 6 121.8993707140 + 3 121.8988287590 + 5 121.8988287590 + 4 121.8988287590 + 7 299.2773214245 + 8 299.2773214245 + 9 299.2799841851 + 11 299.2799841851 + 10 299.2799841853 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = -0.7180359487 YY = 1.4360719008 ZZ = -0.7180359484 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = 0.3658137875 YY = -0.7316275750 ZZ = 0.3658137875 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = 0.3658137875 YY = -0.7316275750 ZZ = 0.3658137875 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = -0.4634065638 YY = 0.4129782007 ZZ = 0.0504283631 + XY = -0.0000000000 XZ = -0.4449941000 YZ = -0.0000000000 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.4634065638 YY = 0.4129782007 ZZ = 0.0504283631 + XY = 0.0000000000 XZ = 0.4449941000 YZ = -0.0000000000 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3073458265 YY = 0.4129782007 ZZ = -0.7203240272 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.1388705848 YY = -0.2777411695 ZZ = 0.1388705848 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.1388705848 YY = -0.2777411695 ZZ = 0.1388705848 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.2290626335 YY = 0.3104525397 ZZ = -0.0813899061 + XY = 0.0000000000 XZ = -0.1278883333 YZ = 0.0000000000 + Z-matrix center 11: + Atomic charge is 8 + XX = -0.2290626335 YY = 0.3104525397 ZZ = -0.0813899061 + XY = -0.0000000000 XZ = 0.1278883333 YZ = 0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.0075535425 YY = 0.3104525397 ZZ = -0.3028989971 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6789924978 + 2 -14.6384877886 + 6 -14.6384877886 + 3 -14.6523870609 + 5 -14.6523870609 + 4 -14.6523870609 + 7 -22.2442046799 + 8 -22.2442046799 + 9 -22.2579008697 + 11 -22.2579008697 + 10 -22.2579008697 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00002097 + 1 S 2.00007798 + 1 S 1.98964005 + 1 S 0.38154101 + 1 S 0.03439894 + 1 S 0.00338409 + 1 S -0.02584063 + 1 P 2.00000576 + 1 P 1.97425136 + 1 P -0.00326647 + 1 P -0.29710236 + 1 P 1.12719274 + 1 P -0.30115148 + 1 P 2.00000491 + 1 P 1.98990617 + 1 P -0.00095210 + 1 P 0.60601218 + 1 P -0.64135487 + 1 P 0.12155203 + 1 P 2.00000576 + 1 P 1.97425136 + 1 P -0.00326647 + 1 P -0.29710236 + 1 P 1.12719273 + 1 P -0.30115147 + 1 D 0.79211459 + 1 D 0.02490914 + 1 D 0.00243556 + 1 D 0.00813914 + 1 D 1.76623702 + 1 D 0.01122251 + 1 D 0.00169850 + 1 D 0.00379612 + 1 D 1.44944031 + 1 D 0.02974046 + 1 D 0.00301312 + 1 D 0.01866249 + 1 D 0.26957773 + 1 D 0.04015561 + 1 D 0.00371601 + 1 D -0.00476839 + 1 D 1.76623702 + 1 D 0.01122251 + 1 D 0.00169850 + 1 D 0.00379612 + 1 D 0.79211459 + 1 D 0.02490914 + 1 D 0.00243556 + 1 D 0.00813914 + 1 F 0.00001241 + 1 F 0.00025246 + 1 F 0.00002849 + 1 F 0.00116611 + 1 F 0.00003304 + 1 F 0.00190930 + 1 F 0.00006046 + 1 F 0.00090607 + 1 F 0.00000170 + 1 F 0.00019156 + 1 F 0.00000699 + 1 F 0.00030434 + 1 F 0.00003686 + 1 F 0.00142712 + 1 F 0.00006046 + 1 F 0.00090607 + 1 F 0.00002849 + 1 F 0.00116611 + 1 F 0.00002109 + 1 F 0.00078744 + 1 G 0.00000141 + 1 G 0.00000439 + 1 G 0.00000852 + 1 G 0.00001337 + 1 G 0.00000220 + 1 G 0.00000953 + 1 G 0.00000780 + 1 G 0.00000073 + 1 G 0.00000146 + 1 G 0.00000323 + 1 G 0.00000867 + 1 G 0.00000780 + 1 G 0.00001337 + 1 G 0.00000463 + 1 G 0.00000406 + 2 S 1.99825003 + 6 S 1.99825003 + 2 S -0.00258960 + 6 S -0.00258960 + 2 S 1.66095933 + 6 S 1.66095933 + 2 S -0.24161584 + 6 S -0.24161584 + 2 P -0.00889675 + 6 P -0.00889675 + 2 P 0.64104811 + 6 P 0.64104811 + 2 P -0.09884481 + 6 P -0.09884481 + 2 P -0.09372387 + 6 P -0.09372387 + 2 P 1.23530975 + 6 P 1.23530975 + 2 P -0.08120286 + 6 P -0.08120286 + 2 P -0.00889675 + 6 P -0.00889675 + 2 P 0.64104811 + 6 P 0.64104811 + 2 P -0.09884481 + 6 P -0.09884481 + 2 D 0.00270152 + 6 D 0.00270152 + 2 D 0.00272111 + 6 D 0.00272111 + 2 D 0.01365308 + 6 D 0.01365308 + 2 D 0.05915136 + 6 D 0.05915136 + 2 D 0.00009334 + 6 D 0.00009334 + 2 D 0.00198998 + 6 D 0.00198998 + 2 D 0.01061942 + 6 D 0.01061942 + 2 D 0.00690448 + 6 D 0.00690448 + 2 D 0.01365308 + 6 D 0.01365308 + 2 D 0.05915136 + 6 D 0.05915136 + 2 D 0.00270152 + 6 D 0.00270152 + 2 D 0.00272111 + 6 D 0.00272111 + 2 F 0.00110527 + 6 F 0.00110527 + 2 F 0.00158870 + 6 F 0.00158870 + 2 F 0.00038298 + 6 F 0.00038298 + 2 F 0.00588935 + 6 F 0.00588935 + 2 F 0.00026428 + 6 F 0.00026428 + 2 F 0.00037115 + 6 F 0.00037115 + 2 F 0.00194208 + 6 F 0.00194208 + 2 F 0.00588935 + 6 F 0.00588935 + 2 F 0.00158870 + 6 F 0.00158870 + 2 F 0.00110922 + 6 F 0.00110922 + 3 S 1.99842795 + 5 S 1.99842795 + 3 S -0.00244468 + 5 S -0.00244468 + 3 S 1.64315625 + 5 S 1.64315625 + 3 S -0.25784258 + 5 S -0.25784258 + 3 P -0.07906755 + 5 P -0.07906755 + 3 P 1.08927863 + 5 P 1.08927863 + 3 P -0.09370864 + 5 P -0.09370864 + 3 P -0.00979013 + 5 P -0.00979013 + 3 P 0.62644672 + 5 P 0.62644672 + 3 P -0.08772748 + 5 P -0.08772748 + 3 P -0.03172015 + 5 P -0.03172015 + 3 P 0.82628060 + 5 P 0.82628060 + 3 P -0.10331790 + 5 P -0.10331790 + 3 D 0.01000626 + 5 D 0.01000626 + 3 D 0.02631963 + 5 D 0.02631963 + 3 D 0.00985325 + 5 D 0.00985325 + 3 D 0.04121370 + 5 D 0.04121370 + 3 D 0.01358117 + 5 D 0.01358117 + 3 D 0.02290284 + 5 D 0.02290284 + 3 D 0.00277325 + 5 D 0.00277325 + 3 D 0.00309418 + 5 D 0.00309418 + 3 D 0.00332714 + 5 D 0.00332714 + 3 D 0.01424317 + 5 D 0.01424317 + 3 D 0.00576693 + 5 D 0.00576693 + 3 D 0.02310871 + 5 D 0.02310871 + 3 F 0.00218096 + 5 F 0.00218096 + 3 F 0.00262147 + 5 F 0.00262147 + 3 F 0.00300985 + 5 F 0.00300985 + 3 F 0.00117272 + 5 F 0.00117272 + 3 F 0.00347334 + 5 F 0.00347334 + 3 F 0.00480505 + 5 F 0.00480505 + 3 F 0.00095508 + 5 F 0.00095508 + 3 F 0.00056589 + 5 F 0.00056589 + 3 F 0.00006739 + 5 F 0.00006739 + 3 F 0.00049347 + 5 F 0.00049347 + 4 S 1.99842795 + 4 S -0.00244468 + 4 S 1.64315625 + 4 S -0.25784258 + 4 P -0.00804645 + 4 P 0.69478158 + 4 P -0.10812253 + 4 P -0.00979013 + 4 P 0.62644672 + 4 P -0.08772748 + 4 P -0.10274125 + 4 P 1.22077765 + 4 P -0.08890401 + 4 D 0.00304322 + 4 D 0.00276944 + 4 D 0.00006409 + 4 D 0.00075790 + 4 D 0.01478927 + 4 D 0.06037047 + 4 D 0.00277325 + 4 D 0.00309418 + 4 D 0.01311631 + 4 D 0.05469897 + 4 D 0.01152187 + 4 D 0.00919127 + 4 F 0.00114669 + 4 F 0.00045317 + 4 F 0.00170745 + 4 F 0.00026248 + 4 F 0.00014769 + 4 F 0.00561177 + 4 F 0.00095508 + 4 F 0.00147613 + 4 F 0.00556133 + 4 F 0.00202343 + 7 S 1.99714717 + 8 S 1.99714717 + 7 S -0.00382372 + 8 S -0.00382372 + 7 S 1.85126115 + 8 S 1.85126115 + 7 S -0.07586512 + 8 S -0.07586512 + 7 P 0.00837393 + 8 P 0.00837393 + 7 P 1.49552749 + 8 P 1.49552749 + 7 P -0.02295693 + 8 P -0.02295693 + 7 P -0.04744130 + 8 P -0.04744130 + 7 P 1.56762891 + 8 P 1.56762891 + 7 P -0.12193531 + 8 P -0.12193531 + 7 P 0.00837393 + 8 P 0.00837393 + 7 P 1.49552749 + 8 P 1.49552749 + 7 P -0.02295693 + 8 P -0.02295693 + 7 D 0.00048678 + 8 D 0.00048678 + 7 D 0.00166930 + 8 D 0.00166930 + 7 D 0.00141107 + 8 D 0.00141107 + 7 D 0.01132873 + 8 D 0.01132873 + 7 D 0.00000019 + 8 D 0.00000019 + 7 D 0.00000058 + 8 D 0.00000058 + 7 D 0.00194672 + 8 D 0.00194672 + 7 D 0.00667605 + 8 D 0.00667605 + 7 D 0.00141107 + 8 D 0.00141107 + 7 D 0.01132873 + 8 D 0.01132873 + 7 D 0.00048678 + 8 D 0.00048678 + 7 D 0.00166930 + 8 D 0.00166930 + 7 F 0.00011372 + 8 F 0.00011372 + 7 F 0.00026091 + 8 F 0.00026091 + 7 F 0.00003790 + 8 F 0.00003790 + 7 F 0.00060651 + 8 F 0.00060651 + 7 F 0.00000069 + 8 F 0.00000069 + 7 F 0.00003791 + 8 F 0.00003791 + 7 F 0.00034742 + 8 F 0.00034742 + 7 F 0.00060651 + 8 F 0.00060651 + 7 F 0.00026091 + 8 F 0.00026091 + 7 F 0.00011372 + 8 F 0.00011372 + 9 S 1.99712504 + 11 S 1.99712504 + 9 S -0.00397992 + 11 S -0.00397992 + 9 S 1.84705141 + 11 S 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0.00049419 + 9 F 0.00010738 + 11 F 0.00010738 + 9 F 0.00008510 + 11 F 0.00008510 + 9 F 0.00000112 + 11 F 0.00000112 + 9 F 0.00007627 + 11 F 0.00007627 + 10 S 1.99712504 + 10 S -0.00397992 + 10 S 1.84705141 + 10 S -0.07763150 + 10 P 0.00784216 + 10 P 1.54240501 + 10 P -0.01427188 + 10 P 0.00884082 + 10 P 1.46127833 + 10 P -0.01695171 + 10 P -0.04847638 + 10 P 1.56283484 + 10 P -0.12394581 + 10 D 0.00048506 + 10 D 0.00166644 + 10 D 0.00000007 + 10 D 0.00000091 + 10 D 0.00132172 + 10 D 0.01033077 + 10 D 0.00047967 + 10 D 0.00159365 + 10 D 0.00140561 + 10 D 0.01159734 + 10 D 0.00192920 + 10 D 0.00652016 + 10 F 0.00011518 + 10 F 0.00004644 + 10 F 0.00027919 + 10 F 0.00002880 + 10 F 0.00000032 + 10 F 0.00057513 + 10 F 0.00010738 + 10 F 0.00025398 + 10 F 0.00061453 + 10 F 0.00035509 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.49829007 + 2 5.73819246 + 6 5.73819246 + 3 5.71350647 + 5 5.71350647 + 4 5.71350647 + 7 8.16966226 + 8 8.16966226 + 9 8.18182703 + 11 8.18182703 + 10 8.18182703 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00001791 + 1 S 2.00002687 + 1 S 1.98777964 + 1 S 0.48037255 + 1 S 0.04246728 + 1 S 0.00097863 + 1 S -0.03747662 + 1 P 1.99999705 + 1 P 1.97371129 + 1 P -0.00090177 + 1 P -0.14876826 + 1 P 0.89615095 + 1 P -0.24821607 + 1 P 1.99999638 + 1 P 1.98666886 + 1 P 0.00091332 + 1 P 0.53414442 + 1 P -0.43712368 + 1 P 0.07610557 + 1 P 1.99999705 + 1 P 1.97371129 + 1 P -0.00090177 + 1 P -0.14876826 + 1 P 0.89615095 + 1 P -0.24821607 + 1 D 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D 0.00632914 + 5 D 0.00632914 + 3 D 0.02082282 + 5 D 0.02082282 + 3 F 0.00204261 + 5 F 0.00204261 + 3 F 0.00261105 + 5 F 0.00261105 + 3 F 0.00343347 + 5 F 0.00343347 + 3 F 0.00162571 + 5 F 0.00162571 + 3 F 0.00331221 + 5 F 0.00331221 + 3 F 0.00431004 + 5 F 0.00431004 + 3 F 0.00092293 + 5 F 0.00092293 + 3 F 0.00082905 + 5 F 0.00082905 + 3 F 0.00042263 + 5 F 0.00042263 + 3 F 0.00068956 + 5 F 0.00068956 + 4 S 1.99763531 + 4 S 0.00378102 + 4 S 1.57638121 + 4 S -0.25609212 + 4 P -0.01728083 + 4 P 0.81671642 + 4 P -0.11029441 + 4 P -0.01489042 + 4 P 0.74984730 + 4 P -0.10025372 + 4 P -0.11181580 + 4 P 1.16074144 + 4 P -0.07582158 + 4 D 0.00381678 + 4 D 0.00438388 + 4 D 0.00151833 + 4 D 0.00430420 + 4 D 0.01521567 + 4 D 0.05182594 + 4 D 0.00365751 + 4 D 0.00508649 + 4 D 0.01431041 + 4 D 0.05378367 + 4 D 0.01195050 + 4 D 0.00967658 + 4 F 0.00106486 + 4 F 0.00057561 + 4 F 0.00217368 + 4 F 0.00043072 + 4 F 0.00081782 + 4 F 0.00498904 + 4 F 0.00092293 + 4 F 0.00202404 + 4 F 0.00495246 + 4 F 0.00224810 + 7 S 1.99645603 + 8 S 1.99645603 + 7 S 0.00446104 + 8 S 0.00446104 + 7 S 1.84124525 + 8 S 1.84124525 + 7 S -0.08770321 + 8 S -0.08770321 + 7 P -0.01210836 + 8 P -0.01210836 + 7 P 1.48652921 + 8 P 1.48652921 + 7 P -0.04178024 + 8 P -0.04178024 + 7 P -0.06169952 + 8 P -0.06169952 + 7 P 1.55873325 + 8 P 1.55873325 + 7 P -0.10927490 + 8 P -0.10927490 + 7 P -0.01210836 + 8 P -0.01210836 + 7 P 1.48652921 + 8 P 1.48652921 + 7 P -0.04178024 + 8 P -0.04178024 + 7 D 0.00160837 + 8 D 0.00160837 + 7 D 0.00415496 + 8 D 0.00415496 + 7 D 0.00315837 + 8 D 0.00315837 + 7 D 0.01405862 + 8 D 0.01405862 + 7 D 0.00169955 + 8 D 0.00169955 + 7 D 0.00401075 + 8 D 0.00401075 + 7 D 0.00303438 + 8 D 0.00303438 + 7 D 0.00859836 + 8 D 0.00859836 + 7 D 0.00315837 + 8 D 0.00315837 + 7 D 0.01405862 + 8 D 0.01405862 + 7 D 0.00160837 + 8 D 0.00160837 + 7 D 0.00415496 + 8 D 0.00415496 + 7 F 0.00027089 + 8 F 0.00027089 + 7 F 0.00061362 + 8 F 0.00061362 + 7 F 0.00032571 + 8 F 0.00032571 + 7 F 0.00097392 + 8 F 0.00097392 + 7 F 0.00043570 + 8 F 0.00043570 + 7 F 0.00032571 + 8 F 0.00032571 + 7 F 0.00052770 + 8 F 0.00052770 + 7 F 0.00097392 + 8 F 0.00097392 + 7 F 0.00061362 + 8 F 0.00061362 + 7 F 0.00027089 + 8 F 0.00027089 + 9 S 1.99645251 + 11 S 1.99645251 + 9 S 0.00451662 + 11 S 0.00451662 + 9 S 1.83856586 + 11 S 1.83856586 + 9 S -0.08906307 + 11 S -0.08906307 + 9 P -0.05080541 + 11 P -0.05080541 + 9 P 1.54698362 + 11 P 1.54698362 + 9 P -0.09437240 + 11 P -0.09437240 + 9 P -0.01171911 + 11 P -0.01171911 + 9 P 1.46535902 + 11 P 1.46535902 + 9 P -0.03966124 + 11 P -0.03966124 + 9 P -0.02510624 + 11 P -0.02510624 + 9 P 1.52055231 + 11 P 1.52055231 + 9 P -0.05455968 + 11 P -0.05455968 + 9 D 0.00239776 + 11 D 0.00239776 + 9 D 0.00853049 + 11 D 0.00853049 + 9 D 0.00276175 + 11 D 0.00276175 + 9 D 0.01151619 + 11 D 0.01151619 + 9 D 0.00364995 + 11 D 0.00364995 + 9 D 0.01128336 + 11 D 0.01128336 + 9 D 0.00159286 + 11 D 0.00159286 + 9 D 0.00410557 + 11 D 0.00410557 + 9 D 0.00205327 + 11 D 0.00205327 + 9 D 0.00652824 + 11 D 0.00652824 + 9 D 0.00169839 + 11 D 0.00169839 + 9 D 0.00639043 + 11 D 0.00639043 + 9 F 0.00042724 + 11 F 0.00042724 + 9 F 0.00063253 + 11 F 0.00063253 + 9 F 0.00086018 + 11 F 0.00086018 + 9 F 0.00053504 + 11 F 0.00053504 + 9 F 0.00078327 + 11 F 0.00078327 + 9 F 0.00086360 + 11 F 0.00086360 + 9 F 0.00026427 + 11 F 0.00026427 + 9 F 0.00039214 + 11 F 0.00039214 + 9 F 0.00031571 + 11 F 0.00031571 + 9 F 0.00024159 + 11 F 0.00024159 + 10 S 1.99645251 + 10 S 0.00451662 + 10 S 1.83856586 + 10 S -0.08906307 + 10 P -0.01225666 + 10 P 1.50733665 + 10 P -0.03465331 + 10 P -0.01171911 + 10 P 1.46535902 + 10 P -0.03966124 + 10 P -0.06365500 + 10 P 1.56019928 + 10 P -0.11427877 + 10 D 0.00161138 + 10 D 0.00413182 + 10 D 0.00169902 + 10 D 0.00403426 + 10 D 0.00312461 + 10 D 0.01366053 + 10 D 0.00159286 + 10 D 0.00410557 + 10 D 0.00311599 + 10 D 0.01401017 + 10 D 0.00301011 + 10 D 0.00841193 + 10 F 0.00027410 + 10 F 0.00033088 + 10 F 0.00062497 + 10 F 0.00032069 + 10 F 0.00043612 + 10 F 0.00096314 + 10 F 0.00026427 + 10 F 0.00060649 + 10 F 0.00096451 + 10 F 0.00053039 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.54782368 + 2 5.80992921 + 6 5.80992921 + 3 5.81838301 + 5 5.81838301 + 4 5.81838301 + 7 8.07613452 + 8 8.07613452 + 9 8.07496661 + 11 8.07496661 + 10 8.07496661 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.91/ 0.79 seconds. +--executable xprops finished with status 0 in 0.81 seconds (walltime). + The final electronic energy is -1828.635315546675429 a.u. + This computation required 238578.70 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Sun 31 Aug 2025 05:43:40 PM PDT +Total of 238579 seconds elapsed for this process. diff --git a/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.sh b/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.sh new file mode 100644 index 0000000..c5ca207 --- /dev/null +++ b/14433/Opt/VTZ/FeCO5/Opt_FeCO5_VTZ.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=Opt_FeCO5_VTZ.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=Opt_FeCO5_VTZ.out +#SBATCH --error=Opt_FeCO5_VTZ.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_FeCO5_VTZ.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_FeCO5_VTZ20250828233039 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_FeCO5_VTZ20250828233039 +if [ -e Opt_FeCO5_VTZ20250828233039/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_FeCO5_VTZ20250828233039 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_FeCO5_VTZ.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_FeCO5_VTZ.out $JOBPATH/Opt_FeCO5_VTZ.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_FeCO5_VTZ20250828233039 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/VTZ/FeCO5/ZMAT b/14433/Opt/VTZ/FeCO5/ZMAT new file mode 100644 index 0000000..436b13a --- /dev/null +++ b/14433/Opt/VTZ/FeCO5/ZMAT @@ -0,0 +1,50 @@ +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 500 + SCF_CONV = 8 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +C:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ +O:cc-pVTZ + diff --git a/14433/Opt/aVDZ/CO/GENBAS b/14433/Opt/aVDZ/CO/GENBAS new file mode 100644 index 0000000..ef0c1d7 --- /dev/null +++ b/14433/Opt/aVDZ/CO/GENBAS @@ -0,0 +1,136 @@ +C:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 + +6.920000D-04 -1.460000D-04 0.000000D+00 +5.329000D-03 -1.154000D-03 0.000000D+00 +2.707700D-02 -5.725000D-03 0.000000D+00 +1.017180D-01 -2.331200D-02 0.000000D+00 +2.747400D-01 -6.395500D-02 0.000000D+00 +4.485640D-01 -1.499810D-01 0.000000D+00 +2.850740D-01 -1.272620D-01 0.000000D+00 +1.520400D-02 5.445290D-01 0.000000D+00 +-3.191000D-03 5.804960D-01 1.000000D+00 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 + +3.810900D-02 0.000000D+00 +2.094800D-01 0.000000D+00 +5.085570D-01 0.000000D+00 +4.688420D-01 1.000000D+00 + +5.500000D-01 + +1.0000000 + +O:cc-pVDZ +cc-pVDZ + + 3 + 0 1 2 + 3 2 1 + 9 4 1 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 + +7.100000D-04 -1.600000D-04 0.000000D+00 +5.470000D-03 -1.263000D-03 0.000000D+00 +2.783700D-02 -6.267000D-03 0.000000D+00 +1.048000D-01 -2.571600D-02 0.000000D+00 +2.830620D-01 -7.092400D-02 0.000000D+00 +4.487190D-01 -1.654110D-01 0.000000D+00 +2.709520D-01 -1.169550D-01 0.000000D+00 +1.545800D-02 5.573680D-01 0.000000D+00 +-2.585000D-03 5.727590D-01 1.000000D+00 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 + +4.301800D-02 0.000000D+00 +2.289130D-01 0.000000D+00 +5.087280D-01 0.000000D+00 +4.605310D-01 1.000000D+00 + +1.185000D+00 + +1.0000000 + +Fe:cc-pVDZ +cc-pVDZ + + 4 + 0 1 2 3 + 6 5 3 1 + 20 16 8 2 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 +2.283869D-01 -1.365929D-01 3.452455D-02 -7.493717D-03 -1.366165D-02 0.000000D+00 +3.221159D-01 -2.312707D-01 6.495820D-02 -1.410102D-02 -3.062240D-02 0.000000D+00 +2.383661D-01 -2.383734D-01 7.716194D-02 -1.691600D-02 -2.631137D-02 0.000000D+00 +7.404667D-02 3.123837D-02 -1.873411D-02 4.218996D-03 -9.760183D-03 0.000000D+00 +9.214197D-02 5.086818D-01 -3.009185D-01 6.833810D-02 1.801906D-01 0.000000D+00 +9.339790D-02 4.987695D-01 -4.554661D-01 1.098201D-01 1.529634D-01 0.000000D+00 +1.573965D-02 9.033552D-02 1.286463D-01 -4.009005D-02 5.505413D-02 0.000000D+00 +-4.186682D-04 -6.005337D-03 7.183316D-01 -2.174739D-01 -9.551364D-01 0.000000D+00 +5.376318D-05 2.312454D-04 4.051743D-01 -2.465135D-01 2.586813D-01 0.000000D+00 +-3.816654D-05 -5.643680D-04 2.168227D-02 2.731435D-01 1.834049D+00 0.000000D+00 +4.319603D-05 4.992260D-04 -8.343566D-03 5.748321D-01 -9.333240D-01 0.000000D+00 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 + +3.530000D-03 -3.890000D-03 0.000000D+00 +2.578400D-02 -2.844200D-02 0.000000D+00 +9.911900D-02 -1.124290D-01 0.000000D+00 +2.390730D-01 -2.742570D-01 0.000000D+00 +3.571990D-01 -3.155460D-01 0.000000D+00 +3.621880D-01 5.710900D-02 0.000000D+00 +2.364610D-01 5.636040D-01 0.000000D+00 +6.011800D-02 3.846370D-01 1.000000D+00 + +3.224300D+00 7.758000D-01 + +4.222490D-01 +7.714680D-01 diff --git a/14433/Opt/aVDZ/CO/Opt_CO.err b/14433/Opt/aVDZ/CO/Opt_CO.err new file mode 100644 index 0000000..69055f8 --- /dev/null +++ b/14433/Opt/aVDZ/CO/Opt_CO.err @@ -0,0 +1,3 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/aVDZ/CO/Opt_CO.out b/14433/Opt/aVDZ/CO/Opt_CO.out new file mode 100644 index 0000000..aa7f656 --- /dev/null +++ b/14433/Opt/aVDZ/CO/Opt_CO.out @@ -0,0 +1,1413 @@ + --invoking executable-- +/opt/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 + + node020 + Wed 05 Mar 2025 11:16:38 AM PST + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on CO +C +O 1 rCO* + +rCO = 1.144618043127180 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ 500000000 words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 2 entries found in Z-matrix + Job Title : Optimization on CO + There are 1 unique internal coordinates. + Of these, 1 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + C + O 1 rCO + *Initial values for internal coordinates* + Name Value + rCO 1.1446180431 +-------------------------------------------------------------------------------- + Rotational constants (in cm-1): + 1.8766848796 1.8766848796 + Rotational constants (in MHz): + 56261.6051763259 56261.6051763259 +******************************************************************************** + The full molecular point group is CXv . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 22.191246200002208 a.u. + *There is 1 degree of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 1 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + C 6 -0.00000000 0.00000000 1.23584022 + O 8 0.00000000 0.00000000 -0.92717485 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + C O + [ 1] [ 2] + C [ 1] 0.00000 + O [ 2] 1.14462 0.00000 + rotcon2 + Rotational constants (in cm-1): + 1.8766848796 0.0000000000 + Rotational constants (in MHz): + 56261.6051763259 0.0000000000 + ECPDATA file not present. Using default ECPDATA. + There are 2 frozen-core orbitals. + There are 28 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.48/ 0.25 seconds. +--executable xjoda finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol + +Running with 4 threads/proc + + 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) *** +Optimization on CO + 2 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 6.00000000 1 3 1 1 1 +C #1 -0.000000000000000 0.000000000000000 1.235840218818948 + 9 3 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4 2 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 1 1 + 0.55000000000000004 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #2 0.000000000000000 0.000000000000000 -0.927174853313198 + 9 3 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 4 2 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 1 1 + 1.1850000000000001 1.0000000000000000 +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 : 22.1912462000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.00 SECONDS. + @TWOEL-I, 3781 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 7776 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4860 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 2708 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 19125. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.04 seconds. +--executable xvmol finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.00 seconds. +--executable xvmol2ja finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 28 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 14 + 2 6 + 3 6 + 4 2 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: CXv + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory information: 71522 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 5 1 1 0 + Beta population by irrep: 5 1 1 0 + + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 22.191246200002212 0.0000000000D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 1 -102.308066707742370 0.1125399031D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 2 -99.599129833376779 0.1095116221D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 3 -103.563008754147901 0.9815224547D+01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 4 -99.281856132284787 0.1031378576D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 5 -103.277285520684060 0.1040828228D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 6 -99.253809724380844 0.1060828666D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 7 -103.269712873956763 0.1061044668D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 8 -99.254033272910334 0.1061671250D+02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 9 -112.500531706734051 0.9823067909D+01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 10 -112.692735590723601 0.5376225481D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 11 -112.745896637948334 0.2332027026D+00 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 12 -112.747044244464462 0.4571854019D-01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 13 -112.747128843713597 0.2792731466D-01 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 14 -112.747134605980818 0.5897345040D-02 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 15 -112.747134739859263 0.7102026925D-03 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 16 -112.747134741002441 0.7355890246D-04 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 17 -112.747134741012445 0.3342640982D-05 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 18 -112.747134741012559 0.7002565849D-06 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 19 -112.747134741012530 0.1136235781D-06 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 20 -112.747134741012729 0.1865612931D-07 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 21 -112.747134741012843 0.1958946116D-08 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 22 -112.747134741013014 0.5240212708D-09 + current occupation vector + 5 1 1 0 + 5 1 1 0 + 23 -112.747134741012871 0.1291375895D-09 + current occupation vector + 5 1 1 0 + 5 1 1 0 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 14.000000000000004 + E(SCF)= -112.747134741012843 0.2815059297D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6697015789 -562.4511744262 SG+ A1 (1) + 2 2 -11.3733124728 -309.4835662254 SG+ A1 (1) + 3 3 -1.5115647948 -41.1317691657 SG+ A1 (1) + 4 4 -0.8005908117 -21.7851835227 SG+ A1 (1) + 5 15 -0.6273717753 -17.0716539126 PI B1 (2) + 6 21 -0.6273717753 -17.0716539126 PI B2 (3) + 7 5 -0.5507009087 -14.9853335652 SG+ A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 8 16 0.1478926483 4.0243635544 PI B1 (2) + 9 22 0.1478926483 4.0243635544 PI B2 (3) + 10 6 0.3813730818 10.3776891485 SG+ A1 (1) + 11 17 0.6716031544 18.2752509284 PI B1 (2) + 12 23 0.6716031544 18.2752509284 PI B2 (3) + 13 7 0.7247599932 19.7217220466 SG+ A1 (1) + 14 8 0.9956617103 27.0933325347 SG+ A1 (1) + 15 9 1.0597364252 28.8368941688 SG+ A1 (1) + 16 24 1.2272257876 33.3945114260 PI B2 (3) + 17 18 1.2272257876 33.3945114260 PI B1 (2) + 18 10 1.3438075167 36.5668615533 DE A1 (1) + 19 27 1.3438075167 36.5668615533 DE A2 (4) + 20 19 1.5451186131 42.0448149791 PI B1 (2) + 21 25 1.5451186131 42.0448149791 PI B2 (3) + 22 11 1.9385817359 52.7514908673 SG+ A1 (1) + 23 12 2.3096381699 62.8484497559 SG+ A1 (1) + 24 28 2.9350073868 79.8656112839 DE A2 (4) + 25 13 2.9350073868 79.8656112839 DE A1 (1) + 26 26 3.4102256881 92.7969586800 PI B2 (3) + 27 20 3.4102256881 92.7969586800 PI B1 (2) + 28 14 3.8480498070 104.7107586410 SG+ A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.02 seconds. +--executable xvscf finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 3814 MB of main memory. + Full RHF integral transformation + The following 2 MOs will be dropped: + 1 2 + There are 26 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 3781 AO integrals were read. + 2754 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 4860 AO integrals were read. + 4048 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7776 AO integrals were read. + 6299 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 2708 AO integrals were read. + 2448 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5115648 1 14 3.8480498 1 + 2 -0.8005908 1 15 0.1478926 2 + 3 -0.5507009 1 16 0.6716032 2 + 4 -0.6273718 2 17 1.2272258 2 + 5 -0.6273718 3 18 1.5451186 2 + 6 0.3813731 1 19 3.4102257 2 + 7 0.7247600 1 20 0.1478926 3 + 8 0.9956617 1 21 0.6716032 3 + 9 1.0597364 1 22 1.2272258 3 + 10 1.3438075 1 23 1.5451186 3 + 11 1.9385817 1 24 3.4102257 3 + 12 2.3096382 1 25 1.3438075 4 + 13 2.9350074 1 26 2.9350074 4 +------------------------------------------------------------------------ + -1.5115647948176294 -0.80059081166284696 -0.55070090869495092 -0.62737177532098731 -0.62737177532098698 0.38137308184505786 0.72475999315115813 0.99566171026299433 1.0597364251885608 1.3438075167227646 1.9385817358818060 2.3096381698801540 2.9350073867927939 3.8480498070155011 0.14789264828223447 0.67160315444888974 1.2272257876462256 1.5451186130826049 3.4102256881197608 0.14789264828223458 0.67160315444889518 1.2272257876462249 1.5451186130826069 3.4102256881197581 1.3438075167227717 2.9350073867927913 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.01 seconds. +--executable xvtran finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 3814 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6655 + PPPH 5986 + PPHH 1448 + PHPH 961 + PHHH 450 + HHHH 49 + + TOTAL 15549 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -112.747134741013 a.u. + E2(AA) = -0.038401188515 a.u. + E2(AB) = -0.212856005188 a.u. + E2(TOT) = -0.289658382218 a.u. + Total MP2 energy = -113.036793123231 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 5 20 20]-0.06844 [ 4 4 15 15]-0.06844 [ 4 5 15 20]-0.05514 +[ 5 4 20 15]-0.05514 [ 3 3 20 20]-0.04086 [ 3 3 15 15]-0.04086 +[ 3 3 7 7]-0.03826 [ 4 4 17 17]-0.02812 [ 5 5 22 22]-0.02812 +[ 5 5 22 20]-0.02392 [ 5 5 20 22]-0.02392 [ 4 4 15 17]-0.02392 +[ 4 4 17 15]-0.02392 [ 2 2 9 9]-0.02270 [ 5 4 22 17]-0.02182 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2977 symmetry allowed elements): 0.2640660377. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.01 seconds. +--executable xintprc finished with status 0 in 0.03 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -0.289658382218 a.u. + The total correlation energy is -0.282449454067 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.33504723E-01. + Largest element of DIIS residual : 0.33504723E-01. + The total correlation energy is -0.295599171573 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.10267245E-01. + Largest element of DIIS residual : -0.80940786E-02. + The total correlation energy is -0.294858614540 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53976990E-02. + Largest element of DIIS residual : 0.23956446E-02. + The total correlation energy is -0.296604825766 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.70389987E-03. + Largest element of DIIS residual : 0.52090277E-03. + The total correlation energy is -0.296735023167 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.28449092E-03. + Largest element of DIIS residual : 0.57891022E-04. + The total correlation energy is -0.296745161203 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35405342E-04. + Largest element of DIIS residual : 0.24995609E-04. + The total correlation energy is -0.296747241307 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12616911E-04. + Largest element of DIIS residual : -0.38778782E-05. + The total correlation energy is -0.296747389613 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.46254593E-05. + Largest element of DIIS residual : 0.38431285E-05. + The total correlation energy is -0.296748074915 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.71544687E-06. + Largest element of DIIS residual : 0.53637923E-06. + The total correlation energy is -0.296748002238 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.50239973E-06. + Largest element of DIIS residual : 0.19966094E-06. + The total correlation energy is -0.296748038008 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.42945337E-07. + Largest element of DIIS residual : 0.35733100E-07. + The total correlation energy is -0.296748042953 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.18742043E-07. + Largest element of DIIS residual : -0.72600306E-08. + The total correlation energy is -0.296748042467 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.37189408E-08. + Largest element of DIIS residual : 0.27189905E-08. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.296748042442 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 5 20 ] 0.03760 [ 4 15 ] 0.03760 [ 4 16 ] 0.01737 +[ 5 21 ] 0.01737 [ 3 6 ] 0.01173 [ 4 17 ]-0.00939 +[ 5 22 ]-0.00939 [ 4 18 ] 0.00848 [ 5 23 ] 0.00848 +[ 3 8 ]-0.00778 [ 2 8 ] 0.00617 [ 3 9 ] 0.00456 +[ 1 12 ]-0.00415 [ 2 9 ]-0.00408 [ 4 19 ] 0.00346 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 37 symmetry allowed elements): 0.0641670681. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 5 20 20]-0.07877 [ 4 4 15 15]-0.07877 [ 3 3 15 15]-0.06121 +[ 3 3 20 20]-0.06121 [ 5 4 20 15]-0.05206 [ 4 5 15 20]-0.05206 +[ 3 3 7 7]-0.04621 [ 4 4 17 17]-0.02765 [ 5 5 22 22]-0.02765 +[ 5 5 22 20]-0.02714 [ 5 5 20 22]-0.02714 [ 4 4 17 15]-0.02714 +[ 4 4 15 17]-0.02714 [ 3 3 18 15]-0.02515 [ 3 3 15 18]-0.02515 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2977 symmetry allowed elements): 0.2983792415. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.289658382218 -113.036793123231 DIIS + 1 -0.282449454067 -113.029584195080 DIIS + 2 -0.295599171573 -113.042733912586 DIIS + 3 -0.294858614540 -113.041993355553 DIIS + 4 -0.296604825766 -113.043739566779 DIIS + 5 -0.296735023167 -113.043869764180 DIIS + 6 -0.296745161203 -113.043879902216 DIIS + 7 -0.296747241307 -113.043881982320 DIIS + 8 -0.296747389613 -113.043882130626 DIIS + 9 -0.296748074915 -113.043882815928 DIIS + 10 -0.296748002238 -113.043882743251 DIIS + 11 -0.296748038008 -113.043882779020 DIIS + 12 -0.296748042953 -113.043882783966 DIIS + 13 -0.296748042442 -113.043882783455 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -113.043882783455 + E(CCSD + T(CCSD)) = -113.056665110115 + E(CCSD(T)) = -113.054975980122 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.05 seconds. +--executable xvcc finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 3814 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : -0.30782278E-01. + Largest element of DIIS residual : -0.30782278E-01. + Convergence information after 2 iterations: + Largest element of residual vector : 0.96230007E-02. + Largest element of DIIS residual : -0.25059389E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12790157E-02. + Largest element of DIIS residual : -0.41226320E-03. + Convergence information after 4 iterations: + Largest element of residual vector : -0.26389476E-03. + Largest element of DIIS residual : -0.87080571E-04. + Convergence information after 5 iterations: + Largest element of residual vector : -0.53191881E-04. + Largest element of DIIS residual : 0.22416727E-04. + Convergence information after 6 iterations: + Largest element of residual vector : -0.10311527E-04. + Largest element of DIIS residual : -0.66999547E-05. + Convergence information after 7 iterations: + Largest element of residual vector : -0.38921747E-05. + Largest element of DIIS residual : -0.18676868E-05. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11204148E-05. + Largest element of DIIS residual : -0.38345012E-06. + Convergence information after 9 iterations: + Largest element of residual vector : -0.20050495E-06. + Largest element of DIIS residual : -0.11434316E-06. + Convergence information after 10 iterations: + Largest element of residual vector : -0.64828580E-07. + Largest element of DIIS residual : -0.48430360E-07. + Convergence information after 11 iterations: + Largest element of residual vector : -0.24506448E-07. + Largest element of DIIS residual : -0.13404294E-07. + Convergence information after 12 iterations: + Largest element of residual vector : -0.79947072E-08. + Largest element of DIIS residual : -0.43936384E-08. + Amplitude equations converged in 12 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.02 seconds. +--executable xlambda finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 3814 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds. +--executable xprepfc2f finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 28 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 14 + 2 6 + 3 6 + 4 2 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: CXv + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 5 1 1 0 + Beta population by irrep: 5 1 1 0 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 71522 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -112.747134741012871 0.0000000000D+00 + + + calling reload -8944076694213 -8944076694241 -8944076693279 -8944076692495 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 14.000000000000004 + E(SCF)= -112.747134741012871 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6697015789 -562.4511744262 SG+ A1 (1) + 2 2 -11.3733124728 -309.4835662254 SG+ A1 (1) + 3 3 -1.5115647948 -41.1317691657 SG+ A1 (1) + 4 4 -0.8005908117 -21.7851835227 SG+ A1 (1) + 5 15 -0.6273717753 -17.0716539126 PI B1 (2) + 6 21 -0.6273717753 -17.0716539126 PI B2 (3) + 7 5 -0.5507009087 -14.9853335652 SG+ A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 8 16 0.1478926483 4.0243635544 PI B1 (2) + 9 22 0.1478926483 4.0243635544 PI B2 (3) + 10 6 0.3813730818 10.3776891485 SG+ A1 (1) + 11 17 0.6716031544 18.2752509284 PI B1 (2) + 12 23 0.6716031544 18.2752509284 PI B2 (3) + 13 7 0.7247599932 19.7217220466 SG+ A1 (1) + 14 8 0.9956617103 27.0933325347 SG+ A1 (1) + 15 9 1.0597364252 28.8368941688 SG+ A1 (1) + 16 24 1.2272257876 33.3945114260 PI B2 (3) + 17 18 1.2272257876 33.3945114260 PI B1 (2) + 18 10 1.3438075167 36.5668615533 DE A1 (1) + 19 27 1.3438075167 36.5668615533 DE A2 (4) + 20 19 1.5451186131 42.0448149791 PI B1 (2) + 21 25 1.5451186131 42.0448149791 PI B2 (3) + 22 11 1.9385817359 52.7514908673 SG+ A1 (1) + 23 12 2.3096381699 62.8484497559 SG+ A1 (1) + 24 28 2.9350073868 79.8656112839 DE A2 (4) + 25 13 2.9350073868 79.8656112839 DE A1 (1) + 26 26 3.4102256881 92.7969586800 PI B2 (3) + 27 20 3.4102256881 92.7969586800 PI B1 (2) + 28 14 3.8480498070 104.7107586410 SG+ A1 (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.03 seconds. +--executable xvscf finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 3814 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 3781 AO integrals were read. + 4581 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 4860 AO integrals were read. + 5258 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 7776 AO integrals were read. + 8273 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 2708 AO integrals were read. + 2880 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6697016 1 15 2.9350074 1 + 2 -11.3733125 1 16 3.8480498 1 + 3 -1.5115648 1 17 0.1478926 2 + 4 -0.8005908 1 18 0.6716032 2 + 5 -0.5507009 1 19 1.2272258 2 + 6 -0.6273718 2 20 1.5451186 2 + 7 -0.6273718 3 21 3.4102257 2 + 8 0.3813731 1 22 0.1478926 3 + 9 0.7247600 1 23 0.6716032 3 + 10 0.9956617 1 24 1.2272258 3 + 11 1.0597364 1 25 1.5451186 3 + 12 1.3438075 1 26 3.4102257 3 + 13 1.9385817 1 27 1.3438075 4 + 14 2.3096382 1 28 2.9350074 4 +------------------------------------------------------------------------ + -20.669701578867784 -11.373312472803113 -1.5115647948176294 -0.80059081166284696 -0.55070090869495092 -0.62737177532098731 -0.62737177532098698 0.38137308184505786 0.72475999315115813 0.99566171026299433 1.0597364251885608 1.3438075167227646 1.9385817358818060 2.3096381698801540 2.9350073867927939 3.8480498070155011 0.14789264828223447 0.67160315444888974 1.2272257876462256 1.5451186130826049 3.4102256881197608 0.14789264828223458 0.67160315444889518 1.2272257876462249 1.5451186130826069 3.4102256881197581 1.3438075167227717 2.9350073867927913 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.01 seconds. +--executable xvtran finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 3814 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6655 + PPPH 8365 + PPHH 2785 + PHPH 1787 + PHHH 1216 + HHHH 184 + + TOTAL 20992 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.01 seconds. +--executable xintprc finished with status 0 in 0.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xfillfc finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 16 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00002 2.00001 1.98428 1.96814 1.94143 1.93648 1.93648 0.06628 + 0.06628 0.02418 0.01214 0.00854 0.00742 0.00742 0.00650 0.00624 + 0.00624 0.00483 0.00483 0.00218 0.00200 0.00200 0.00172 0.00172 + 0.00106 0.00067 0.00067 0.00022 + Trace of density matrix : 14.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.02 seconds. +--executable xdens finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 3814 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xanti finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 3814 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.00 seconds. +--executable xbcktrn finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 3814 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + C #1 z -1.7579482606 + O #2 z 1.7579482606 + + + C #1 0.0000000000 0.0000000000 -1.7579482606 + O #2 0.0000000000 0.0000000000 1.7579482606 + + + + Nuclear attraction integral gradient + ------------------------------------ + + C #1 z 26.4362094809 + O #2 z -26.4362094809 + + + C #1 0.0000000000 0.0000000000 26.4362094809 + O #2 0.0000000000 0.0000000000 -26.4362094809 + + + + Reorthonormalization gradient + ----------------------------- + + C #1 z -0.7705572021 + O #2 z 0.7705572021 + + + C #1 0.0000000000 0.0000000000 -0.7705572021 + O #2 0.0000000000 0.0000000000 0.7705572021 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.06500667 -0.16523050 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 0.13 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + C #1 z -13.6482991595 + O #2 z 13.6482991595 + + + C #1 0.0000000000 0.0000000000 -13.6482991595 + O #2 0.0000000000 0.0000000000 13.6482991595 + + + Evaluation of 2e integral derivatives required 0.11 seconds. + + Molecular gradient + ------------------ + + C #1 z 0.0000005272 + O #2 z -0.0000005272 + + + C #1 0.0000000000 0.0000000000 0.0000005272 + O #2 0.0000000000 0.0000000000 -0.0000005272 + + + Molecular gradient norm 0.746E-06 + + Total dipole moment + ------------------- + + au Debye + + z -0.06736418 -0.17122271 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.08 seconds. +--executable xvdint finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000527236304 + 0.000000000000000 0.000000000000000 -0.000000527236304 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rCO ] 2.163015072132147 0.000000527236304 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + Hessian matrix in totally symmetric symmetry coordinates: + rCO + rCO 1.000000 + The eigenvectors of the Hessian matrix: + 1 + rCO 1.000000 + The eigenvalues of the Hessian matrix: + 1.00000 + Gradients along Hessian eigenvectors: + 0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00000. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rCO 0.0000005272 -0.0000002790 1.1446182774 1.1446179984 +-------------------------------------------------------------------------- + Minimum force: 0.000000527 / RMS force: 0.000000527 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + C O + [ 1] [ 2] + C [ 1] 0.00000 + O [ 2] 1.14462 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on CO +C +O 1 rCO* + +rCO = 1.144617998380277 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 3814 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.0000000 0.0000000 1.2358402 + Electron density 0.0000000 0.0000000 -0.9271749 + Field gradient -0.0000000 0.0000000 1.2358402 + Field gradient 0.0000000 0.0000000 -0.9271749 + Potential -0.0000000 0.0000000 1.2358402 + Potential 0.0000000 0.0000000 -0.9271749 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.06 seconds. +--executable xvprop finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 5 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = 0.0000000000 Y = 0.0000000000 Z = 0.1235654289 + Components of second moment + XX = 7.4865600227 YY = 7.4865600227 ZZ = 25.0673750014 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 0.7698915155 YY = 0.7698915155 ZZ = -1.5397830311 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -4.1052613563 + XXY = 0.0000000000 XXZ = 2.0526306782 XYY = 0.0000000000 + YYZ = 2.0526306782 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 0.2605027414 p**4 = -0.3270645478 Total = -0.0665618063 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 121.8191508663 + 2 297.9245490261 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 6 + XX = 0.4972941524 YY = 0.4972941524 ZZ = -0.9945883047 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 8 + XX = 0.2369114207 YY = 0.2369114207 ZZ = -0.4738228413 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -14.6284065641 + 2 -22.2390277995 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = 0.0000000000 Y = 0.0000000000 Z = -0.0673641838 + Components of second moment + XX = 7.5154995191 YY = 7.5154995191 ZZ = 25.0598409480 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric quadrupole moment + XX = 0.7516547407 YY = 0.7516547407 ZZ = -1.5033094814 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -3.2247632177 + XXY = 0.0000000000 XXZ = 1.6123816088 XYY = 0.0000000000 + YYZ = 1.6123816088 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 0.2604794738 p**4 = -0.3271223476 Total = -0.0666428738 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 121.7504140350 + 2 297.9413310859 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 6 + XX = 0.3800524606 YY = 0.3800524606 ZZ = -0.7601049212 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 2: + Atomic charge is 8 + XX = 0.2617786267 YY = 0.2617786267 ZZ = -0.5235572532 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -14.6727435693 + 2 -22.2285809530 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00130113 + 1 S 1.78460704 + 1 S -0.01422083 + 1 P 0.55694774 + 1 P -0.08104149 + 1 P 0.55694774 + 1 P -0.08104149 + 1 P 1.21905824 + 1 P -0.19057299 + 1 D 0.00580340 + 1 D 0.00000000 + 1 D 0.04682544 + 1 D 0.00580340 + 1 D 0.04682544 + 1 D 0.02321358 + 2 S 2.00129680 + 2 S 1.86709950 + 2 S -0.12615139 + 2 P 1.48546560 + 2 P -0.01538921 + 2 P 1.48546560 + 2 P -0.01538921 + 2 P 1.56286538 + 2 P -0.15052240 + 2 D 0.00173653 + 2 D 0.00000000 + 2 D 0.00719192 + 2 D 0.00173653 + 2 D 0.00719192 + 2 D 0.00694610 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 5.88045634 + 2 8.11954366 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 2.00168512 + 1 S 1.73985866 + 1 S 0.03836414 + 1 P 0.65126071 + 1 P -0.09475661 + 1 P 0.65126071 + 1 P -0.09475661 + 1 P 1.15633586 + 1 P -0.17694983 + 1 D 0.00794229 + 1 D 0.00318027 + 1 D 0.04518030 + 1 D 0.00794229 + 1 D 0.04518030 + 1 D 0.02540863 + 2 S 2.00142769 + 2 S 1.87735036 + 2 S -0.15455438 + 2 P 1.45379107 + 2 P -0.04697955 + 2 P 1.45379107 + 2 P -0.04697955 + 2 P 1.55513682 + 2 P -0.14131105 + 2 D 0.00403495 + 2 D 0.00365338 + 2 D 0.01031750 + 2 D 0.00403495 + 2 D 0.01031750 + 2 D 0.00883302 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 6.00713623 + 2 7.99286377 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.02 seconds. +--executable xprops finished with status 0 in 0.03 seconds (walltime). + The final electronic energy is -113.054975980122435 a.u. + This computation required 0.89 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Wed 05 Mar 2025 11:16:39 AM PST +Total of 1 seconds elapsed for this process. diff --git a/14433/Opt/aVDZ/CO/Opt_CO.sh b/14433/Opt/aVDZ/CO/Opt_CO.sh new file mode 100644 index 0000000..01e0ff1 --- /dev/null +++ b/14433/Opt/aVDZ/CO/Opt_CO.sh @@ -0,0 +1,66 @@ +#!/bin/bash +#SBATCH --job-name=Opt_CO.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --mem=4G +#SBATCH --output=Opt_CO.out +#SBATCH --error=Opt_CO.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_CO.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=4 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_CO20250305112127 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_CO20250305112127 +if [ -e Opt_CO20250305112127/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_CO20250305112127 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_CO.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_CO.out $JOBPATH/Opt_CO.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_CO20250305112127 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/aVDZ/CO/ZMAT b/14433/Opt/aVDZ/CO/ZMAT new file mode 100644 index 0000000..cf8dc1a --- /dev/null +++ b/14433/Opt/aVDZ/CO/ZMAT @@ -0,0 +1,21 @@ +Optimization on CO +C +O 1 rCO* + +rCO = 1.144618043127180 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 4 + MEM_UNIT = GB) + +C:cc-pVDZ +O:cc-pVDZ + diff --git a/14433/Opt/aVDZ/FeCO4-C2v-S0/GENBAS b/14433/Opt/aVDZ/FeCO4-C2v-S0/GENBAS new file mode 100644 index 0000000..9584ee8 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C2v-S0/GENBAS @@ -0,0 +1,147 @@ +C:aug-cc-pVDZ +aug-cc-pVDZ + + 3 + 0 1 2 + 4 3 2 + 10 5 2 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 0.0469000 + +6.920000D-04 -1.460000D-04 0.000000D+00 0.00000000 +5.329000D-03 -1.154000D-03 0.000000D+00 0.00000000 +2.707700D-02 -5.725000D-03 0.000000D+00 0.00000000 +1.017180D-01 -2.331200D-02 0.000000D+00 0.00000000 +2.747400D-01 -6.395500D-02 0.000000D+00 0.00000000 +4.485640D-01 -1.499810D-01 0.000000D+00 0.00000000 +2.850740D-01 -1.272620D-01 0.000000D+00 0.00000000 +1.520400D-02 5.445290D-01 0.000000D+00 0.00000000 +-3.191000D-03 5.804960D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 1.0000000 + +9.439000D+00 2.002000D+00 5.456000D-01 1.517000D-01 0.0404100 + +3.810900D-02 0.000000D+00 0.00000000 +2.094800D-01 0.000000D+00 0.00000000 +5.085570D-01 0.000000D+00 0.00000000 +4.688420D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 1.0000000 + +5.500000D-01 0.1510000 + +1.0000000 0.00000000 +0.00000000 1.0000000 + +O:aug-cc-pVDZ +aug-cc-pVDZ + + 3 + 0 1 2 + 4 3 2 + 10 5 2 + +1.172000D+04 1.759000D+03 4.008000D+02 1.137000D+02 3.703000D+01 +1.327000D+01 5.025000D+00 1.013000D+00 3.023000D-01 0.0789600 + +7.100000D-04 -1.600000D-04 0.000000D+00 0.00000000 +5.470000D-03 -1.263000D-03 0.000000D+00 0.00000000 +2.783700D-02 -6.267000D-03 0.000000D+00 0.00000000 +1.048000D-01 -2.571600D-02 0.000000D+00 0.00000000 +2.830620D-01 -7.092400D-02 0.000000D+00 0.00000000 +4.487190D-01 -1.654110D-01 0.000000D+00 0.00000000 +2.709520D-01 -1.169550D-01 0.000000D+00 0.00000000 +1.545800D-02 5.573680D-01 0.000000D+00 0.00000000 +-2.585000D-03 5.727590D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 1.0000000 + +1.770000D+01 3.854000D+00 1.046000D+00 2.753000D-01 0.0685600 + +4.301800D-02 0.000000D+00 0.00000000 +2.289130D-01 0.000000D+00 0.00000000 +5.087280D-01 0.000000D+00 0.00000000 +4.605310D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 1.0000000 + +1.185000D+00 0.3320000 + +1.0000000 0.00000000 +0.00000000 1.0000000 + +Fe:aug-cc-pVDZ +aug-cc-pVDZ + + 4 + 0 1 2 3 + 7 6 4 2 + 21 17 9 3 + +4.316265D+06 6.463424D+05 1.470897D+05 4.166152D+04 1.359077D+04 +4.905750D+03 1.912746D+03 7.926043D+02 3.448065D+02 1.558999D+02 +7.223091D+01 3.272506D+01 1.566762D+01 7.503483D+00 3.312223D+00 +1.558471D+00 6.839140D-01 1.467570D-01 7.058300D-02 3.144900D-02 +1.401000D-02 + +8.048803D-06 -4.155954D-06 9.532178D-07 -2.063008D-07 -4.009367D-07 0.000000D+00 0.00000000 +6.258306D-05 -3.231401D-05 7.414605D-06 -1.604169D-06 -3.189255D-06 0.000000D+00 0.00000000 +3.290239D-04 -1.699525D-04 3.898393D-05 -8.438437D-06 -1.623079D-05 0.000000D+00 0.00000000 +1.387355D-03 -7.171369D-04 1.647152D-04 -3.563151D-05 -7.157920D-05 0.000000D+00 0.00000000 +5.023256D-03 -2.603625D-03 5.985980D-04 -1.295998D-04 -2.463958D-04 0.000000D+00 0.00000000 +1.610140D-02 -8.399109D-03 1.942390D-03 -4.201534D-04 -8.544907D-04 0.000000D+00 0.00000000 +4.590034D-02 -2.434109D-02 5.687237D-03 -1.231954D-03 -2.307593D-03 0.000000D+00 0.00000000 +1.136154D-01 -6.251948D-02 1.501329D-02 -3.248922D-03 -6.728292D-03 0.000000D+00 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0.000000D+00 0.00000000 +-3.401019D-06 -1.015293D-04 3.658979D-03 3.012713D-01 -6.981605D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000D+00 + +1.774569D+04 4.200721D+03 1.364429D+03 5.220806D+02 2.214595D+02 +1.009096D+02 4.840115D+01 2.398536D+01 1.218250D+01 6.242298D+00 +3.110944D+00 1.509958D+00 7.108450D-01 2.731900D-01 1.042330D-01 +3.829100D-02 1.407000D-02 + +4.100000D-05 -1.500000D-05 5.000000D-06 3.000000D-06 0.000000D+00 0.00000000 +3.690000D-04 -1.300000D-04 4.200000D-05 2.900000D-05 0.000000D+00 0.00000000 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 0.00000000 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 0.00000000 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 0.00000000 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 0.00000000 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 0.00000000 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 0.00000000 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 0.00000000 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 0.00000000 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 0.00000000 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 0.00000000 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 0.00000000 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 0.00000000 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 0.00000000 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 3.243000D-02 + +3.530000D-03 -3.890000D-03 0.000000D+00 0.00000000 +2.578400D-02 -2.844200D-02 0.000000D+00 0.00000000 +9.911900D-02 -1.124290D-01 0.000000D+00 0.00000000 +2.390730D-01 -2.742570D-01 0.000000D+00 0.00000000 +3.571990D-01 -3.155460D-01 0.000000D+00 0.00000000 +3.621880D-01 5.710900D-02 0.000000D+00 0.00000000 +2.364610D-01 5.636040D-01 0.000000D+00 0.00000000 +6.011800D-02 3.846370D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 1.000000D+00 + +3.224300D+00 7.758000D-01 2.749000D-01 + +4.222490D-01 0.00000000 +7.714680D-01 0.00000000 +0.00000000 1.000000D+00 diff --git a/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.err b/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.err new file mode 100644 index 0000000..1c884e4 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.err @@ -0,0 +1,7 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.out b/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.out new file mode 100644 index 0000000..ca18dc9 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.out @@ -0,0 +1,7845 @@ + --invoking executable-- +/opt/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 + + node005 + Fri 29 Aug 2025 04:20:08 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RC1 = 1.790983255565001 +AC1 = 64.233133498766477 +RC2 = 1.836322430867198 +AC2 = 92.332092735120654 +RO1 = 2.952325893979423 +AO1 = 61.431716798503288 +RO2 = 2.993644997708591 +AO2 = 92.311675171948210 +RDX = 1.25 +D90 = 90.00 +D180 = 180.00 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 18-10-10-3 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 18, 10, 10, 3, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 9 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 10 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 11 unique internal coordinates. + Of these, 8 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + FE + X 1 RDX + C 1 RC1 2 AC1 + C 1 RC1 2 AC1 3 D180 + C 1 RC2 2 AC2 4 D90 + C 1 RC2 2 AC2 3 D90 + O 1 RO1 2 AO1 4 D180 + O 1 RO1 2 AO1 3 D180 + O 1 RO2 2 AO2 6 D180 + O 1 RO2 2 AO2 5 D180 + *Initial values for internal coordinates* + Name Value + RDX 1.2500000000 + RC1 1.7909832556 + AC1 64.2331334988 + D180 180.0000000000 + RC2 1.8363224309 + AC2 92.3320927351 + D90 90.0000000000 + RO1 2.9523258940 + AO1 61.4317167985 + RO2 2.9936449977 + AO2 92.3116751719 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0261552409 0.0395939186 0.0501347672 + Rotational constants (in MHz): + 784.1145064881 1186.9959829144 1503.0027193451 +******************************************************************************** + The full molecular point group is C2v . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 582.623866203346097 a.u. + *There are 8 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 8 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.65491127 + X 0 0.00000000 0.00000000 1.70724688 + C 6 -0.00000000 -3.04795190 0.81635235 + C 6 0.00000000 3.04795190 0.81635235 + C 6 3.46727308 -0.00000000 -0.79611663 + C 6 -3.46727308 0.00000000 -0.79611663 + O 8 -0.00000000 -4.89982239 2.01304104 + O 8 0.00000000 4.89982239 2.01304104 + O 8 5.65256652 -0.00000000 -0.88309549 + O 8 -5.65256652 0.00000000 -0.88309549 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79098 1.68039 0.00000 + C [ 4] 1.79098 1.68039 3.22581 0.00000 + C [ 5] 1.83632 2.26305 2.58767 2.58767 0.00000 + C [ 6] 1.83632 2.26305 2.58767 2.58767 3.66960 + O [ 7] 2.95233 2.59792 1.16677 4.25319 3.50704 + O [ 8] 2.95233 2.59792 4.25319 1.16677 3.50704 + O [ 9] 2.99365 3.29033 3.51533 3.51533 1.15732 + O [10] 2.99365 3.29033 3.51533 3.51533 4.82623 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50704 0.00000 + O [ 8] 3.50704 5.18575 0.00000 + O [ 9] 4.82623 4.24489 4.24489 0.00000 + O [10] 1.15732 4.24489 4.24489 5.98242 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0501347672 0.0395939186 0.0261552409 + Rotational constants (in MHz): + 1503.0027193451 1186.9959829144 784.1145064881 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.17/ 0.59 seconds. +--executable xjoda finished with status 0 in 0.62 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.654911274035491 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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+Running with 32 threads/proc + + +******************************************************************************** + 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 : 582.6238662033 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 2.38/ 0.12 SECONDS. + @TWOEL-I, 11406849 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 43243480 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 22306272 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 32303213 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 109259814. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1070.94/ 47.04 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1073.52/ 47.16 seconds. +--executable xvmol finished with status 0 in 47.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 89 + 2 60 + 3 60 + 4 34 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 2408117 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 18 MB of main memory. + Initialization and symmetry analysis required 0.017 seconds. + + total no. of electrons in initial guess : 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-1713.224299289878900 0.2714051650D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 100 -1713.224299289877081 0.2033639035D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 101 -1713.224299289871624 0.1820792406D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 102 -1713.224299289869805 0.3256368508D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 103 -1713.224299289877536 0.3733020115D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999986 + E(SCF)= -1713.224299289851615 0.9086873476D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3293509686 -7111.1331628790 A1 A1 (1) + 2 2 -31.8945257887 -867.8941695978 A1 A1 (1) + 3 90 -27.3862232325 -745.2170202579 B1 B1 (2) + 4 150 -27.3740868036 -744.8867712379 B2 B2 (3) + 5 3 -27.3625933263 -744.5740178199 A1 A1 (1) + 6 91 -20.6908900117 -563.0277409965 E B1 (2) + 7 4 -20.6908890906 -563.0277159318 E A1 (1) + 8 151 -20.6561169663 -562.0815183265 E B2 (3) + 9 5 -20.6561166919 -562.0815108575 E A1 (1) + 10 92 -11.4098570415 -310.4779944952 E B1 (2) + 11 6 -11.4098538752 -310.4779083359 E A1 (1) + 12 7 -11.3872608347 -309.8631204489 E A1 (1) + 13 152 -11.3872598500 -309.8630936551 E B2 (3) + 14 8 -4.0853199608 -111.1672077640 A1 A1 (1) + 15 93 -2.6802809464 -72.9341524534 B1 B1 (2) + 16 153 -2.6716570223 -72.6994835484 B2 B2 (3) + 17 9 -2.6524662308 -72.1772755627 A1 A1 (1) + 18 10 -1.5239367529 -41.4684272593 A1 A1 (1) + 19 94 -1.5238920458 -41.4672107181 B1 B1 (2) + 20 11 -1.4879083335 -40.4880441277 A1 A1 (1) + 21 154 -1.4877903111 -40.4848325729 B2 B2 (3) + 22 12 -0.8486648106 -23.0933435382 A1 A1 (1) + 23 95 -0.8249388354 -22.4477269307 B1 B1 (2) + 24 13 -0.8004233862 -21.7806276453 A1 A1 (1) + 25 155 -0.7982479762 -21.7214317299 B2 B2 (3) + 26 14 -0.7118959564 -19.3716738098 A1 A1 (1) + 27 210 -0.6639220861 -18.0662384315 A2 A2 (4) + 28 156 -0.6604030922 -17.9704817416 B2 B2 (3) + 29 96 -0.6571341273 -17.8815286840 B1 B1 (2) + 30 97 -0.6484225158 -17.6444736826 B1 B1 (2) + 31 15 -0.6482119009 -17.6387425586 A1 A1 (1) + 32 157 -0.6266165808 -17.0511040242 B2 B2 (3) + 33 16 -0.6254517549 -17.0194075012 A1 A1 (1) + 34 211 -0.6168837754 -16.7862609260 A2 A2 (4) + 35 158 -0.6109830102 -16.6256929413 B2 B2 (3) + 36 17 -0.6012591178 -16.3610923763 A1 A1 (1) + 37 98 -0.5978602064 -16.2686032960 B1 B1 (2) + 38 99 -0.4356101206 -11.8535540046 B1 B1 (2) + 39 212 -0.4323558084 -11.7649996678 A2 A2 (4) + 40 18 -0.3560988525 -9.6899424043 A1 A1 (1) + 41 159 -0.3334490828 -9.0736108376 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0001315812 0.0035805066 A1 A1 (1) + 43 20 0.0257365646 0.7003275267 A1 A1 (1) + 44 100 0.0293822226 0.7995309255 B1 B1 (2) + 45 160 0.0298808861 0.8131002468 B2 B2 (3) + 46 21 0.0353026688 0.9606344557 A1 A1 (1) + 47 161 0.0796796385 2.1681931937 B2 B2 (3) + 48 22 0.0841632651 2.2901988748 A1 A1 (1) + 49 213 0.0878202903 2.3897115908 A2 A2 (4) + 50 23 0.0878386900 2.3902122704 A1 A1 (1) + 51 101 0.0883251971 2.4034508033 B1 B1 (2) + 52 24 0.0970492252 2.6408436758 A1 A1 (1) + 53 102 0.1043746194 2.8401777854 B1 B1 (2) + 54 162 0.1098414064 2.9889366219 B2 B2 (3) + 55 214 0.1128998828 3.0721619977 A2 A2 (4) + 56 163 0.1227210137 3.3394085546 B2 B2 (3) + 57 103 0.1250100785 3.4016971758 B1 B1 (2) + 58 25 0.1364125587 3.7119744356 A1 A1 (1) + 59 104 0.1386971292 3.7741407588 B1 B1 (2) + 60 164 0.1431420793 3.8950940013 B2 B2 (3) + 61 26 0.1443418042 3.9277401735 A1 A1 (1) + 62 27 0.1479714931 4.0265090305 A1 A1 (1) + 63 215 0.1484979761 4.0408353626 A2 A2 (4) + 64 165 0.1536402058 4.1807625453 B2 B2 (3) + 65 105 0.1545091347 4.2044073045 B1 B1 (2) + 66 28 0.1627052939 4.4274361340 A1 A1 (1) + 67 106 0.1628940631 4.4325728046 B1 B1 (2) + 68 166 0.1639388952 4.4610041314 B2 B2 (3) + 69 29 0.1788971833 4.8680398446 A1 A1 (1) + 70 216 0.1897444291 5.1632084091 A2 A2 (4) + 71 107 0.1910164542 5.1978219699 B1 B1 (2) + 72 30 0.1989089405 5.4125874424 A1 A1 (1) + 73 217 0.2143393819 5.8324710998 A2 A2 (4) + 74 167 0.2210267821 6.0144445083 B2 B2 (3) + 75 31 0.2300724217 6.2605888779 A1 A1 (1) + 76 168 0.2519675838 6.8563865285 B2 B2 (3) + 77 32 0.2648703313 7.2074881364 A1 A1 (1) + 78 33 0.2680667299 7.2944665635 A1 A1 (1) + 79 108 0.2687518399 7.3131093551 B1 B1 (2) + 80 169 0.3083681041 8.3911227085 B2 B2 (3) + 81 109 0.3149396426 8.5699433634 B1 B1 (2) + 82 34 0.3220630276 8.7637805226 A1 A1 (1) + 83 35 0.3317614008 9.0276866751 A1 A1 (1) + 84 110 0.3326238574 9.0511553106 B1 B1 (2) + 85 170 0.3377174769 9.1897597444 B2 B2 (3) + 86 36 0.3394993647 9.2382473756 A1 A1 (1) + 87 171 0.3443780365 9.3710027870 B2 B2 (3) + 88 218 0.3546320832 9.6500295821 A2 A2 (4) + 89 111 0.3701842125 10.0732245345 B1 B1 (2) + 90 219 0.3740743997 10.1790819099 A2 A2 (4) + 91 37 0.3774744897 10.2716030638 A1 A1 (1) + 92 38 0.4056501764 11.0383024763 A1 A1 (1) + 93 39 0.4257151694 11.5842986949 A1 A1 (1) + 94 112 0.4274045313 11.6302685676 B1 B1 (2) + 95 220 0.4281378781 11.6502239502 A2 A2 (4) + 96 172 0.4377901936 11.9128768062 B2 B2 (3) + 97 113 0.4404047835 11.9840234145 B1 B1 (2) + 98 40 0.4629432536 12.5973263654 A1 A1 (1) + 99 41 0.4877514328 13.2723912420 A1 A1 (1) + 100 114 0.4898576663 13.3297047686 B1 B1 (2) + 101 173 0.4907757362 13.3546867215 B2 B2 (3) + 102 42 0.5158811923 14.0378409118 A1 A1 (1) + 103 221 0.5174162589 14.0796121982 A2 A2 (4) + 104 174 0.5266682974 14.3313729642 B2 B2 (3) + 105 222 0.5471537313 14.8888099601 A2 A2 (4) + 106 175 0.5561921526 15.1347579078 B2 B2 (3) + 107 43 0.5600403457 15.2394725659 A1 A1 (1) + 108 115 0.5866618488 15.9638804928 B1 B1 (2) + 109 116 0.6101263658 16.6023824628 B1 B1 (2) + 110 176 0.6119035034 16.6507408359 B2 B2 (3) + 111 44 0.6299543211 17.1419285571 A1 A1 (1) + 112 45 0.6456713006 17.5696093113 A1 A1 (1) + 113 117 0.6713570611 18.2685543891 B1 B1 (2) + 114 177 0.7053650086 19.1939576848 B2 B2 (3) + 115 46 0.7086347986 19.2829331959 A1 A1 (1) + 116 223 0.7184175476 19.5491353287 A2 A2 (4) + 117 118 0.7229470682 19.6723898501 B1 B1 (2) + 118 47 0.7245893730 19.7170792365 A1 A1 (1) + 119 178 0.7565768140 20.5875017586 B2 B2 (3) + 120 48 0.7592044809 20.6590042099 A1 A1 (1) + 121 119 0.7594006686 20.6643427471 B1 B1 (2) + 122 224 0.7834876370 21.3197824801 A2 A2 (4) + 123 179 0.8070634841 21.9613138944 B2 B2 (3) + 124 49 0.8102928304 22.0491888754 A1 A1 (1) + 125 120 0.8892035109 24.1964576551 B1 B1 (2) + 126 180 0.9001771713 24.4950661353 B2 B2 (3) + 127 50 0.9075064522 24.6945060083 A1 A1 (1) + 128 51 0.9211051684 25.0645458878 A1 A1 (1) + 129 225 0.9438582053 25.6836875005 A2 A2 (4) + 130 52 0.9540474790 25.9609517338 A1 A1 (1) + 131 121 0.9720314010 26.4503191294 B1 B1 (2) + 132 181 0.9810416969 26.6955017467 B2 B2 (3) + 133 53 1.0303427827 28.0370524938 A1 A1 (1) + 134 182 1.0384264757 28.2570209621 B2 B2 (3) + 135 54 1.0523959031 28.6371484071 A1 A1 (1) + 136 122 1.0546719021 28.6990814899 B1 B1 (2) + 137 183 1.0785144485 29.3478701600 B2 B2 (3) + 138 123 1.0910966872 29.6902502825 B1 B1 (2) + 139 226 1.1189320090 30.4476878953 A2 A2 (4) + 140 55 1.1349079706 30.8824159122 A1 A1 (1) + 141 184 1.1680644765 31.7846503058 B2 B2 (3) + 142 124 1.1689947952 31.8099655653 B1 B1 (2) + 143 56 1.1729911153 31.9187109625 A1 A1 (1) + 144 227 1.1764562542 32.0130021852 A2 A2 (4) + 145 185 1.1784054459 32.0660423888 B2 B2 (3) + 146 186 1.2138027944 33.0292532091 B2 B2 (3) + 147 57 1.2166921300 33.1078760283 A1 A1 (1) + 148 228 1.2221828960 33.2572873688 A2 A2 (4) + 149 125 1.2324016131 33.5353527981 B1 B1 (2) + 150 229 1.2602390458 34.2928478498 A2 A2 (4) + 151 58 1.2609048805 34.3109661329 A1 A1 (1) + 152 126 1.2774653361 34.7615990409 B1 B1 (2) + 153 127 1.2789404425 34.8017387267 B1 B1 (2) + 154 59 1.2920182739 35.1576046100 A1 A1 (1) + 155 128 1.3296595383 36.1818754883 B1 B1 (2) + 156 230 1.3519042314 36.7871843614 A2 A2 (4) + 157 129 1.3944435508 37.9447380910 B1 B1 (2) + 158 60 1.3958865535 37.9840041890 A1 A1 (1) + 159 61 1.4056181244 38.2488136970 A1 A1 (1) + 160 187 1.4069551257 38.2851953531 B2 B2 (3) + 161 188 1.4447553012 39.3137904189 B2 B2 (3) + 162 62 1.4672199859 39.9250855687 A1 A1 (1) + 163 130 1.4689084915 39.9710321411 B1 B1 (2) + 164 231 1.4703485939 40.0102193214 A2 A2 (4) + 165 189 1.4812903417 40.3079594148 B2 B2 (3) + 166 63 1.5346200541 41.7591346645 A1 A1 (1) + 167 190 1.5730468876 42.8047819654 B2 B2 (3) + 168 64 1.5766462276 42.9027249866 A1 A1 (1) + 169 65 1.6310791327 44.3839196363 A1 A1 (1) + 170 131 1.6609539028 45.1968534580 B1 B1 (2) + 171 191 1.6623474698 45.2347743457 B2 B2 (3) + 172 232 1.6661564521 45.3384220221 A2 A2 (4) + 173 66 1.6849183409 45.8489589718 A1 A1 (1) + 174 192 1.6927312711 46.0615596122 B2 B2 (3) + 175 132 1.7087236554 46.4967345124 B1 B1 (2) + 176 233 1.7305580670 47.0908790566 A2 A2 (4) + 177 193 1.7586816794 47.8561614554 B2 B2 (3) + 178 234 1.7699269114 48.1621597762 A2 A2 (4) + 179 133 1.7760475846 48.3287117612 B1 B1 (2) + 180 134 1.7982942012 48.9340729736 B1 B1 (2) + 181 67 1.8036807647 49.0806488199 A1 A1 (1) + 182 68 1.8372592582 49.9943660790 A1 A1 (1) + 183 235 1.8431262310 50.1540145256 A2 A2 (4) + 184 194 1.8531084694 50.4256450417 B2 B2 (3) + 185 135 1.8547052324 50.4690951729 B1 B1 (2) + 186 136 1.9121965034 52.0335121901 B1 B1 (2) + 187 69 1.9139301407 52.0806868584 A1 A1 (1) + 188 195 1.9402509736 52.7969131337 B2 B2 (3) + 189 70 1.9776454685 53.8144690735 A1 A1 (1) + 190 196 2.0132704556 54.7838742552 B2 B2 (3) + 191 236 2.0141594572 54.8080652199 A2 A2 (4) + 192 137 2.0813693918 56.6369405167 B1 B1 (2) + 193 71 2.1028396590 57.2211761902 A1 A1 (1) + 194 237 2.1720015546 59.1031670487 A2 A2 (4) + 195 72 2.1889140170 59.5633785473 A1 A1 (1) + 196 197 2.3003651519 62.5961181086 B2 B2 (3) + 197 138 2.3126035417 62.9291416264 B1 B1 (2) + 198 73 2.3767893909 64.6757273762 A1 A1 (1) + 199 74 2.4676478713 67.1481123215 A1 A1 (1) + 200 75 2.5005693301 68.0439507599 A1 A1 (1) + 201 198 2.5221111433 68.6301332975 B2 B2 (3) + 202 199 2.5700485991 69.9345777854 B2 B2 (3) + 203 139 2.6266379392 71.4744520165 B1 B1 (2) + 204 200 2.7532232412 74.9190132010 B2 B2 (3) + 205 140 2.7633873524 75.1955927298 B1 B1 (2) + 206 238 2.8369796151 77.1981400043 A2 A2 (4) + 207 76 2.8637329928 77.9261364235 A1 A1 (1) + 208 141 2.9342619816 79.8453277771 B1 B1 (2) + 209 77 3.0368156769 82.6359556986 A1 A1 (1) + 210 201 3.1224682503 84.9666807123 B2 B2 (3) + 211 78 3.1420071687 85.4983617134 A1 A1 (1) + 212 79 3.2830965121 89.3375979292 A1 A1 (1) + 213 142 3.2891339747 89.5018856390 B1 B1 (2) + 214 143 3.5841364360 97.5293107171 B1 B1 (2) + 215 80 3.5966427804 97.8696256506 A1 A1 (1) + 216 202 3.5996277941 97.9508520018 B2 B2 (3) + 217 239 3.6072397191 98.1579830122 A2 A2 (4) + 218 203 3.6178779129 98.4474629812 B2 B2 (3) + 219 240 3.6410125176 99.0769875807 A2 A2 (4) + 220 144 3.6705982918 99.8820574251 B1 B1 (2) + 221 204 3.6787948757 100.1050978132 B2 B2 (3) + 222 81 3.6910661210 100.4390153734 A1 A1 (1) + 223 145 3.7229142340 101.3056465874 B1 B1 (2) + 224 241 3.7337451853 101.6003717544 A2 A2 (4) + 225 82 3.7354235793 101.6460431775 A1 A1 (1) + 226 146 3.7874767479 103.0624819050 B1 B1 (2) + 227 83 3.7907809523 103.1523938773 A1 A1 (1) + 228 242 3.8123690489 103.7398358526 A2 A2 (4) + 229 205 3.8168503678 103.8617787395 B2 B2 (3) + 230 84 3.8605525875 105.0509765934 A1 A1 (1) + 231 206 3.8736139933 105.4063955149 B2 B2 (3) + 232 85 4.0858049991 111.1804063282 A1 A1 (1) + 233 147 4.1525424884 112.9964257366 B1 B1 (2) + 234 86 4.1529452357 113.0073850484 A1 A1 (1) + 235 207 4.1580691868 113.1468148458 B2 B2 (3) + 236 148 4.2680882085 116.1405846266 B1 B1 (2) + 237 243 4.3087643528 117.2474387831 A2 A2 (4) + 238 87 4.3103597755 117.2908524420 A1 A1 (1) + 239 208 4.4502638147 121.0978348930 B2 B2 (3) + 240 88 4.5165981477 122.9028838615 A1 A1 (1) + 241 89 4.8074496725 130.8173562156 A1 A1 (1) + 242 209 4.8511925530 132.0076605071 B2 B2 (3) + 243 149 4.9423423225 134.4879718305 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 381.52/ 64.76 seconds. +--executable xvscf finished with status 0 in 64.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11406849 AO integrals were read. + 7976542 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 22306272 AO integrals were read. + 16716336 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 43243480 AO integrals were read. + 32321376 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 32303213 AO integrals were read. + 25589760 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5239368 1 114 0.7229471 2 + 2 -1.4879083 1 115 0.7594007 2 + 3 -0.8486648 1 116 0.8892035 2 + 4 -0.8004234 1 117 0.9720314 2 + 5 -0.7118960 1 118 1.0546719 2 + 6 -0.6482119 1 119 1.0910967 2 + 7 -0.6254518 1 120 1.1689948 2 + 8 -0.6012591 1 121 1.2324016 2 + 9 -0.3560989 1 122 1.2774653 2 + 10 -1.5238920 2 123 1.2789404 2 + 11 -0.8249388 2 124 1.3296595 2 + 12 -0.6571341 2 125 1.3944436 2 + 13 -0.6484225 2 126 1.4689085 2 + 14 -0.5978602 2 127 1.6609539 2 + 15 -0.4356101 2 128 1.7087237 2 + 16 -1.4877903 3 129 1.7760476 2 + 17 -0.7982480 3 130 1.7982942 2 + 18 -0.6604031 3 131 1.8547052 2 + 19 -0.6266166 3 132 1.9121965 2 + 20 -0.6109830 3 133 2.0813694 2 + 21 -0.3334491 3 134 2.3126035 2 + 22 -0.6639221 4 135 2.6266379 2 + 23 -0.6168838 4 136 2.7633874 2 + 24 -0.4323558 4 137 2.9342620 2 + 25 0.0001316 1 138 3.2891340 2 + 26 0.0257366 1 139 3.5841364 2 + 27 0.0353027 1 140 3.6705983 2 + 28 0.0841633 1 141 3.7229142 2 + 29 0.0878387 1 142 3.7874767 2 + 30 0.0970492 1 143 4.1525425 2 + 31 0.1364126 1 144 4.2680882 2 + 32 0.1443418 1 145 4.9423423 2 + 33 0.1479715 1 146 0.0298809 3 + 34 0.1627053 1 147 0.0796796 3 + 35 0.1788972 1 148 0.1098414 3 + 36 0.1989089 1 149 0.1227210 3 + 37 0.2300724 1 150 0.1431421 3 + 38 0.2648703 1 151 0.1536402 3 + 39 0.2680667 1 152 0.1639389 3 + 40 0.3220630 1 153 0.2210268 3 + 41 0.3317614 1 154 0.2519676 3 + 42 0.3394994 1 155 0.3083681 3 + 43 0.3774745 1 156 0.3377175 3 + 44 0.4056502 1 157 0.3443780 3 + 45 0.4257152 1 158 0.4377902 3 + 46 0.4629433 1 159 0.4907757 3 + 47 0.4877514 1 160 0.5266683 3 + 48 0.5158812 1 161 0.5561922 3 + 49 0.5600403 1 162 0.6119035 3 + 50 0.6299543 1 163 0.7053650 3 + 51 0.6456713 1 164 0.7565768 3 + 52 0.7086348 1 165 0.8070635 3 + 53 0.7245894 1 166 0.9001772 3 + 54 0.7592045 1 167 0.9810417 3 + 55 0.8102928 1 168 1.0384265 3 + 56 0.9075065 1 169 1.0785144 3 + 57 0.9211052 1 170 1.1680645 3 + 58 0.9540475 1 171 1.1784054 3 + 59 1.0303428 1 172 1.2138028 3 + 60 1.0523959 1 173 1.4069551 3 + 61 1.1349080 1 174 1.4447553 3 + 62 1.1729911 1 175 1.4812903 3 + 63 1.2166921 1 176 1.5730469 3 + 64 1.2609049 1 177 1.6623475 3 + 65 1.2920183 1 178 1.6927313 3 + 66 1.3958866 1 179 1.7586817 3 + 67 1.4056181 1 180 1.8531085 3 + 68 1.4672200 1 181 1.9402510 3 + 69 1.5346201 1 182 2.0132705 3 + 70 1.5766462 1 183 2.3003652 3 + 71 1.6310791 1 184 2.5221111 3 + 72 1.6849183 1 185 2.5700486 3 + 73 1.8036808 1 186 2.7532232 3 + 74 1.8372593 1 187 3.1224683 3 + 75 1.9139301 1 188 3.5996278 3 + 76 1.9776455 1 189 3.6178779 3 + 77 2.1028397 1 190 3.6787949 3 + 78 2.1889140 1 191 3.8168504 3 + 79 2.3767894 1 192 3.8736140 3 + 80 2.4676479 1 193 4.1580692 3 + 81 2.5005693 1 194 4.4502638 3 + 82 2.8637330 1 195 4.8511926 3 + 83 3.0368157 1 196 0.0878203 4 + 84 3.1420072 1 197 0.1128999 4 + 85 3.2830965 1 198 0.1484980 4 + 86 3.5966428 1 199 0.1897444 4 + 87 3.6910661 1 200 0.2143394 4 + 88 3.7354236 1 201 0.3546321 4 + 89 3.7907810 1 202 0.3740744 4 + 90 3.8605526 1 203 0.4281379 4 + 91 4.0858050 1 204 0.5174163 4 + 92 4.1529452 1 205 0.5471537 4 + 93 4.3103598 1 206 0.7184175 4 + 94 4.5165981 1 207 0.7834876 4 + 95 4.8074497 1 208 0.9438582 4 + 96 0.0293822 2 209 1.1189320 4 + 97 0.0883252 2 210 1.1764563 4 + 98 0.1043746 2 211 1.2221829 4 + 99 0.1250101 2 212 1.2602390 4 + 100 0.1386971 2 213 1.3519042 4 + 101 0.1545091 2 214 1.4703486 4 + 102 0.1628941 2 215 1.6661565 4 + 103 0.1910165 2 216 1.7305581 4 + 104 0.2687518 2 217 1.7699269 4 + 105 0.3149396 2 218 1.8431262 4 + 106 0.3326239 2 219 2.0141595 4 + 107 0.3701842 2 220 2.1720016 4 + 108 0.4274045 2 221 2.8369796 4 + 109 0.4404048 2 222 3.6072397 4 + 110 0.4898577 2 223 3.6410125 4 + 111 0.5866618 2 224 3.7337452 4 + 112 0.6101264 2 225 3.8123690 4 + 113 0.6713571 2 226 4.3087644 4 +------------------------------------------------------------------------ + -1.5239367528539305 -1.4879083335287293 -0.84866481055989906 -0.80042338624047449 -0.71189595637503456 -0.64821190085402247 -0.62545175491519234 -0.60125911776733054 -0.35609885252318635 -1.5238920457875629 -0.82493883536444024 -0.65713412733174326 -0.64842251579895505 -0.59786020640238191 -0.43561012060101223 -1.4877903110532389 -0.79824797624504218 -0.66040309224336313 -0.62661658077323568 -0.61098301019575774 -0.33344908284272862 -0.66392208605802394 -0.61688377541255868 -0.43235580840782667 1.3158120388000489E-004 2.5736564597939889E-002 3.5302668796004431E-002 8.4163265098435525E-002 8.7838689981363155E-002 9.7049225208097820E-002 0.13641255871030761 0.14434180415434819 0.14797149308037208 0.16270529391791905 0.17889718332443144 0.19890894052996036 0.23007242174632081 0.26487033130394533 0.26806672987831104 0.32206302758737188 0.33176140082185962 0.33949936465172476 0.37747448973236608 0.40565017639834627 0.42571516944118459 0.46294325357324823 0.48775143280528721 0.51588119227243767 0.56004034568310190 0.62995432114180272 0.64567130061194344 0.70863479862195500 0.72458937300763404 0.75920448094025395 0.81029283044095535 0.90750645218353343 0.92110516835262035 0.95404747903309073 1.0303427827127849 1.0523959030730512 1.1349079706167369 1.1729911152736057 1.2166921299679267 1.2609048804513920 1.2920182738683290 1.3958865534562503 1.4056181243976333 1.4672199859073600 1.5346200540662622 1.5766462276451740 1.6310791327242842 1.6849183408947759 1.8036807647166777 1.8372592581600622 1.9139301406632896 1.9776454685328291 2.1028396590173624 2.1889140170378361 2.3767893908768012 2.4676478712760908 2.5005693301112744 2.8637329928449766 3.0368156768742427 3.1420071687143247 3.2830965120706823 3.5966427804123420 3.6910661210047002 3.7354235792898431 3.7907809522568696 3.8605525874656075 4.0858049991021197 4.1529452357197254 4.3103597754600314 4.5165981477274428 4.8074496725377296 2.9382222644631684E-002 8.8325197142566078E-002 0.10437461938963216 0.12501007853253329 0.13869712918702756 0.15450913474947817 0.16289406309960586 0.19101645416281923 0.26875183990486701 0.31493964262759100 0.33262385735979960 0.37018421248276240 0.42740453128150879 0.44040478348073714 0.48985766627960281 0.58666184876257832 0.61012636582118673 0.67135706114624083 0.72294706817629206 0.75940066858557276 0.88920351087744487 0.97203140099770247 1.0546719021240738 1.0910966872236911 1.1689947952180371 1.2324016131445015 1.2774653361013726 1.2789404425024884 1.3296595383058905 1.3944435508183046 1.4689084914783845 1.6609539027714297 1.7087236554232266 1.7760475846016479 1.7982942011555798 1.8547052324028019 1.9121965033974095 2.0813693917763798 2.3126035417364736 2.6266379391962302 2.7633873524344001 2.9342619815908177 3.2891339746805217 3.5841364359695334 3.6705982917827917 3.7229142340254255 3.7874767478731100 4.1525424883978630 4.2680882085050138 4.9423423224613883 2.9880886055235412E-002 7.9679638547860157E-002 0.10984140636856889 0.12272101368503005 0.14314207933032025 0.15364020578580911 0.16393889519796567 0.22102678206128051 0.25196758384926965 0.30836810408016008 0.33771747688535109 0.34437803654555998 0.43779019357852506 0.49077573621307918 0.52666829736389797 0.55619215257382959 0.61190350343992583 0.70536500855835305 0.75657681404922283 0.80706348411645135 0.90017717126819874 0.98104169693402599 1.0384264756679897 1.0785144484805522 1.1680644764932193 1.1784054458921689 1.2138027943531704 1.4069551257390016 1.4447553011544032 1.4812903417040781 1.5730468876269708 1.6623474698360450 1.6927312711402946 1.7586816793511637 1.8531084693654931 1.9402509735592959 2.0132704555976093 2.3003651519109400 2.5221111432908492 2.5700485990505708 2.7532232411586555 3.1224682502643253 3.5996277940733745 3.6178779128597243 3.6787948757203006 3.8168503678303147 3.8736139932856739 4.1580691868007396 4.4502638147032050 4.8511925530072260 8.7820290342845941E-002 0.11289988283777883 0.14849797612995436 0.18974442913243955 0.21433938194419275 0.35463208320804729 0.37407439968298195 0.42813787814225179 0.51741625889592202 0.54715373126137989 0.71841754758767762 0.78348763702109736 0.94385820533201348 1.1189320089966595 1.1764562541582078 1.2221828960317591 1.2602390457599009 1.3519042314270637 1.4703485939426133 1.6661564520851981 1.7305580669825777 1.7699269114035001 1.8431262309728995 2.0141594572473589 2.1720015546409628 2.8369796150934414 3.6072397191025729 3.6410125176037984 3.7337451852752701 3.8123690489237609 4.3087643527556665 + @CHECKOUT-I, Total execution time (CPU/WALL): 174.16/ 34.70 seconds. +--executable xvtran finished with status 0 in 34.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52761154 + PPPH 24957756 + PPHH 2954712 + PHPH 1551549 + PHHH 367200 + HHHH 11643 + + TOTAL 82604014 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.224299289852 a.u. + E2(AA) = -0.295871258278 a.u. + E2(AB) = -1.301769342242 a.u. + E2(TOT) = -1.893511858798 a.u. + Total MP2 energy = -1715.117811148650 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 197 197]-0.07331 [ 21 21 152 152]-0.06383 [ 24 21 197 152]-0.05805 +[ 21 24 152 197]-0.05805 [ 24 15 197 99] 0.04720 [ 15 24 99 197] 0.04720 +[ 21 15 152 99] 0.04182 [ 15 21 99 152] 0.04182 [ 21 9 152 33] 0.04012 +[ 9 21 33 152] 0.04012 [ 15 15 99 99]-0.03913 [ 24 9 197 33] 0.03827 +[ 9 24 33 197] 0.03827 [ 24 24 196 197]-0.03454 [ 24 24 197 196]-0.03454 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5904576 symmetry allowed elements): 0.7172666212. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 18.08/ 10.51 seconds. +--executable xintprc finished with status 0 in 10.62 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.893511858798 a.u. + The total correlation energy is -1.455242933477 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10668875E+00. + Largest element of DIIS residual : 0.10668875E+00. + The total correlation energy is -1.861170558400 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.15235204E+00. + Largest element of DIIS residual : -0.36753253E-01. + The total correlation energy is -1.689345989994 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.39358079E-01. + Largest element of DIIS residual : -0.12870928E-01. + The total correlation energy is -1.687808886535 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12908110E-01. + Largest element of DIIS residual : -0.77963698E-02. + The total correlation energy is -1.713625881614 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.46798736E-02. + Largest element of DIIS residual : -0.40359920E-02. + The total correlation energy is -1.714233256465 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.33382992E-02. + Largest element of DIIS residual : -0.20682608E-02. + The total correlation energy is -1.713512859023 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.21455770E-02. + Largest element of DIIS residual : 0.11669893E-02. + The total correlation energy is -1.714453687881 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.10786841E-02. + Largest element of DIIS residual : 0.66829860E-03. + The total correlation energy is -1.714684476203 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.54865509E-03. + Largest element of DIIS residual : 0.42649743E-03. + The total correlation energy is -1.714404091013 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.37525746E-03. + Largest element of DIIS residual : 0.29643182E-03. + The total correlation energy is -1.714483468312 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.21622534E-03. + Largest element of DIIS residual : 0.19893790E-03. + The total correlation energy is -1.714480025683 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.16902138E-03. + Largest element of DIIS residual : 0.12458564E-03. + The total correlation energy is -1.714433445320 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.10126680E-03. + Largest element of DIIS residual : 0.75688492E-04. + The total correlation energy is -1.714476035394 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.66018659E-04. + Largest element of DIIS residual : 0.33467511E-04. + The total correlation energy is -1.714470131088 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.42676743E-04. + Largest element of DIIS residual : -0.42699018E-04. + The total correlation energy is -1.714455768131 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.32205093E-04. + Largest element of DIIS residual : -0.31594835E-04. + The total correlation energy is -1.714467597047 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.39823458E-04. + Largest element of DIIS residual : -0.32055461E-04. + The total correlation energy is -1.714461451433 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23594562E-04. + Largest element of DIIS residual : -0.25022202E-04. + The total correlation energy is -1.714461597361 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.24661909E-04. + Largest element of DIIS residual : -0.17029540E-04. + The total correlation energy is -1.714461976676 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.18135844E-04. + Largest element of DIIS residual : -0.12098009E-04. + The total correlation energy is -1.714459339574 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11870632E-04. + Largest element of DIIS residual : -0.84591840E-05. + The total correlation energy is -1.714457637408 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.61548111E-05. + Largest element of DIIS residual : -0.47635454E-05. + The total correlation energy is -1.714458862501 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.49350517E-05. + Largest element of DIIS residual : -0.19121052E-05. + The total correlation energy is -1.714457723572 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.24039311E-05. + Largest element of DIIS residual : 0.18440506E-05. + The total correlation energy is -1.714458889807 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.10376514E-05. + Largest element of DIIS residual : -0.99744134E-06. + The total correlation energy is -1.714458816991 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11695057E-05. + Largest element of DIIS residual : 0.77831713E-06. + The total correlation energy is -1.714458751485 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.72414640E-06. + Largest element of DIIS residual : 0.53225180E-06. + The total correlation energy is -1.714459015005 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.63675206E-06. + Largest element of DIIS residual : 0.75189678E-06. + The total correlation energy is -1.714459179346 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.59666166E-06. + Largest element of DIIS residual : 0.50568208E-06. + The total correlation energy is -1.714459133375 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.50673862E-06. + Largest element of DIIS residual : 0.42468590E-06. + The total correlation energy is -1.714459322898 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.26419366E-06. + Largest element of DIIS residual : 0.30493588E-06. + The total correlation energy is -1.714459266461 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.32594552E-06. + Largest element of DIIS residual : 0.26469439E-06. + The total correlation energy is -1.714459246591 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.21479915E-06. + Largest element of DIIS residual : 0.12835877E-06. + The total correlation energy is -1.714459272030 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.11929412E-06. + Largest element of DIIS residual : 0.77110029E-07. + The total correlation energy is -1.714459269091 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.70831225E-07. + Largest element of DIIS residual : 0.69130236E-07. + Amplitude equations converged in 35iterations. + The total correlation energy is -1.714459256906 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 8 41 ]-0.10301 [ 15 99 ] 0.09212 [ 24 197 ]-0.06069 +[ 8 37 ] 0.06025 [ 21 152 ]-0.05399 [ 15 98 ]-0.04952 +[ 22 197 ]-0.04904 [ 8 40 ] 0.04699 [ 9 25 ] 0.04641 +[ 8 39 ] 0.04557 [ 8 44 ]-0.04405 [ 9 33 ] 0.04205 +[ 12 99 ] 0.04204 [ 15 97 ] 0.04177 [ 19 152 ]-0.03878 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1332 symmetry allowed elements): 0.3035020273. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 197 197]-0.05315 [ 21 21 152 152]-0.04259 [ 24 21 197 152]-0.03179 +[ 21 24 152 197]-0.03179 [ 15 15 99 99]-0.03171 [ 24 15 197 99] 0.02956 +[ 15 24 99 197] 0.02956 [ 24 8 197 41] 0.02620 [ 8 24 41 197] 0.02620 +[ 24 24 197 196]-0.02529 [ 24 24 196 197]-0.02529 [ 21 9 152 33] 0.02491 +[ 9 21 33 152] 0.02491 [ 9 9 25 25]-0.02481 [ 9 9 33 33]-0.02478 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5904576 symmetry allowed elements): 0.6944208328. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.893511858798 -1715.117811148650 DIIS + 1 -1.455242933477 -1714.679542223328 DIIS + 2 -1.861170558400 -1715.085469848251 DIIS + 3 -1.689345989994 -1714.913645279845 DIIS + 4 -1.687808886535 -1714.912108176386 DIIS + 5 -1.713625881614 -1714.937925171466 DIIS + 6 -1.714233256465 -1714.938532546317 DIIS + 7 -1.713512859023 -1714.937812148875 DIIS + 8 -1.714453687881 -1714.938752977732 DIIS + 9 -1.714684476203 -1714.938983766055 DIIS + 10 -1.714404091013 -1714.938703380865 DIIS + 11 -1.714483468312 -1714.938782758164 DIIS + 12 -1.714480025683 -1714.938779315535 DIIS + 13 -1.714433445320 -1714.938732735172 DIIS + 14 -1.714476035394 -1714.938775325246 DIIS + 15 -1.714470131088 -1714.938769420939 DIIS + 16 -1.714455768131 -1714.938755057983 DIIS + 17 -1.714467597047 -1714.938766886898 DIIS + 18 -1.714461451433 -1714.938760741285 DIIS + 19 -1.714461597361 -1714.938760887213 DIIS + 20 -1.714461976676 -1714.938761266528 DIIS + 21 -1.714459339574 -1714.938758629426 DIIS + 22 -1.714457637408 -1714.938756927259 DIIS + 23 -1.714458862501 -1714.938758152352 DIIS + 24 -1.714457723572 -1714.938757013423 DIIS + 25 -1.714458889807 -1714.938758179659 DIIS + 26 -1.714458816991 -1714.938758106843 DIIS + 27 -1.714458751485 -1714.938758041336 DIIS + 28 -1.714459015005 -1714.938758304856 DIIS + 29 -1.714459179346 -1714.938758469197 DIIS + 30 -1.714459133375 -1714.938758423226 DIIS + 31 -1.714459322898 -1714.938758612750 DIIS + 32 -1.714459266461 -1714.938758556313 DIIS + 33 -1.714459246591 -1714.938758536443 DIIS + 34 -1.714459272030 -1714.938758561882 DIIS + 35 -1.714459256906 -1714.938758546758 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.938758546758 + E(CCSD + T(CCSD)) = -1715.094610629695 + E(CCSD(T)) = -1715.054722003926 + @CHECKOUT-I, Total execution time (CPU/WALL): 67070.71/ 2145.48 seconds. +--executable xvcc finished with status 0 in 2145.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.87546749E-01. + Largest element of DIIS residual : 0.87546749E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.92252397E-01. + Largest element of DIIS residual : -0.89480852E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.17434006E-01. + Largest element of DIIS residual : -0.10349577E-01. + Convergence information after 4 iterations: + Largest element of residual vector : -0.78284642E-02. + Largest element of DIIS residual : -0.50276527E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.73877044E-02. + Largest element of DIIS residual : -0.60633580E-02. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47504898E-02. + Largest element of DIIS residual : -0.35984875E-02. + Convergence information after 7 iterations: + Largest element of residual vector : -0.42160744E-02. + Largest element of DIIS residual : -0.24984971E-02. + Convergence information after 8 iterations: + Largest element of residual vector : -0.24615677E-02. + Largest element of DIIS residual : -0.16936416E-02. + Convergence information after 9 iterations: + Largest element of residual vector : -0.14768803E-02. + Largest element of DIIS residual : -0.78540691E-03. + Convergence information after 10 iterations: + Largest element of residual vector : -0.83963673E-03. + Largest element of DIIS residual : 0.38503864E-03. + Convergence information after 11 iterations: + Largest element of residual vector : -0.38990114E-03. + Largest element of DIIS residual : 0.26863014E-03. + Convergence information after 12 iterations: + Largest element of residual vector : 0.23060519E-03. + Largest element of DIIS residual : 0.16377346E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14797634E-03. + Largest element of DIIS residual : -0.10067196E-03. + Convergence information after 14 iterations: + Largest element of residual vector : 0.88921244E-04. + Largest element of DIIS residual : 0.69589036E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.89385006E-04. + Largest element of DIIS residual : -0.74416101E-04. + Convergence information after 16 iterations: + Largest element of residual vector : -0.67451018E-04. + Largest element of DIIS residual : -0.63545519E-04. + Convergence information after 17 iterations: + Largest element of residual vector : -0.61984204E-04. + Largest element of DIIS residual : -0.52629745E-04. + Convergence information after 18 iterations: + Largest element of residual vector : -0.52833680E-04. + Largest element of DIIS residual : -0.44448720E-04. + Convergence information after 19 iterations: + Largest element of residual vector : -0.38481475E-04. + Largest element of DIIS residual : -0.29321618E-04. + Convergence information after 20 iterations: + Largest element of residual vector : -0.32030911E-04. + Largest element of DIIS residual : -0.22361846E-04. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17890921E-04. + Largest element of DIIS residual : -0.97967020E-05. + Convergence information after 22 iterations: + Largest element of residual vector : -0.12964429E-04. + Largest element of DIIS residual : -0.52047706E-05. + Convergence information after 23 iterations: + Largest element of residual vector : -0.46004772E-05. + Largest element of DIIS residual : 0.31611089E-05. + Convergence information after 24 iterations: + Largest element of residual vector : -0.30750673E-05. + Largest element of DIIS residual : 0.23148912E-05. + Convergence information after 25 iterations: + Largest element of residual vector : -0.23951311E-05. + Largest element of DIIS residual : -0.19806836E-05. + Convergence information after 26 iterations: + Largest element of residual vector : -0.14797876E-05. + Largest element of DIIS residual : -0.11251833E-05. + Convergence information after 27 iterations: + Largest element of residual vector : -0.15225279E-05. + Largest element of DIIS residual : -0.13530815E-05. + Convergence information after 28 iterations: + Largest element of residual vector : -0.11030967E-05. + Largest element of DIIS residual : -0.10281248E-05. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10514608E-05. + Largest element of DIIS residual : -0.81825620E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.75470063E-06. + Largest element of DIIS residual : -0.62993864E-06. + Convergence information after 31 iterations: + Largest element of residual vector : -0.61391339E-06. + Largest element of DIIS residual : -0.40125672E-06. + Convergence information after 32 iterations: + Largest element of residual vector : -0.45463117E-06. + Largest element of DIIS residual : -0.30209594E-06. + Convergence information after 33 iterations: + Largest element of residual vector : -0.22797399E-06. + Largest element of DIIS residual : -0.14635235E-06. + Convergence information after 34 iterations: + Largest element of residual vector : -0.18338819E-06. + Largest element of DIIS residual : -0.11003118E-06. + Convergence information after 35 iterations: + Largest element of residual vector : -0.78394315E-07. + Largest element of DIIS residual : -0.69807714E-07. + Amplitude equations converged in 35 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4808.69/ 195.67 seconds. +--executable xlambda finished with status 0 in 195.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 89 + 2 60 + 3 60 + 4 34 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2408117 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 18 MB of main memory. + Initialization and symmetry analysis required 0.024 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.224299289851615 0.0000000000D+00 + + + calling reload -8986845685558 -8986845685801 -8986845618249 -8986845559200 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999986 + E(SCF)= -1713.224299289851615 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3293509686 -7111.1331628790 A1 A1 (1) + 2 2 -31.8945257887 -867.8941695978 A1 A1 (1) + 3 90 -27.3862232325 -745.2170202579 B1 B1 (2) + 4 150 -27.3740868036 -744.8867712379 B2 B2 (3) + 5 3 -27.3625933263 -744.5740178199 A1 A1 (1) + 6 91 -20.6908900117 -563.0277409965 E B1 (2) + 7 4 -20.6908890906 -563.0277159318 E A1 (1) + 8 151 -20.6561169663 -562.0815183265 E B2 (3) + 9 5 -20.6561166919 -562.0815108575 E A1 (1) + 10 92 -11.4098570415 -310.4779944952 E B1 (2) + 11 6 -11.4098538752 -310.4779083359 E A1 (1) + 12 7 -11.3872608347 -309.8631204489 E A1 (1) + 13 152 -11.3872598500 -309.8630936551 E B2 (3) + 14 8 -4.0853199608 -111.1672077640 A1 A1 (1) + 15 93 -2.6802809464 -72.9341524534 B1 B1 (2) + 16 153 -2.6716570223 -72.6994835484 B2 B2 (3) + 17 9 -2.6524662308 -72.1772755627 A1 A1 (1) + 18 10 -1.5239367529 -41.4684272593 A1 A1 (1) + 19 94 -1.5238920458 -41.4672107181 B1 B1 (2) + 20 11 -1.4879083335 -40.4880441277 A1 A1 (1) + 21 154 -1.4877903111 -40.4848325729 B2 B2 (3) + 22 12 -0.8486648106 -23.0933435382 A1 A1 (1) + 23 95 -0.8249388354 -22.4477269307 B1 B1 (2) + 24 13 -0.8004233862 -21.7806276453 A1 A1 (1) + 25 155 -0.7982479762 -21.7214317299 B2 B2 (3) + 26 14 -0.7118959564 -19.3716738098 A1 A1 (1) + 27 210 -0.6639220861 -18.0662384315 A2 A2 (4) + 28 156 -0.6604030922 -17.9704817416 B2 B2 (3) + 29 96 -0.6571341273 -17.8815286840 B1 B1 (2) + 30 97 -0.6484225158 -17.6444736826 B1 B1 (2) + 31 15 -0.6482119009 -17.6387425586 A1 A1 (1) + 32 157 -0.6266165808 -17.0511040242 B2 B2 (3) + 33 16 -0.6254517549 -17.0194075012 A1 A1 (1) + 34 211 -0.6168837754 -16.7862609260 A2 A2 (4) + 35 158 -0.6109830102 -16.6256929413 B2 B2 (3) + 36 17 -0.6012591178 -16.3610923763 A1 A1 (1) + 37 98 -0.5978602064 -16.2686032960 B1 B1 (2) + 38 99 -0.4356101206 -11.8535540046 B1 B1 (2) + 39 212 -0.4323558084 -11.7649996678 A2 A2 (4) + 40 18 -0.3560988525 -9.6899424043 A1 A1 (1) + 41 159 -0.3334490828 -9.0736108376 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0001315812 0.0035805066 A1 A1 (1) + 43 20 0.0257365646 0.7003275267 A1 A1 (1) + 44 100 0.0293822226 0.7995309255 B1 B1 (2) + 45 160 0.0298808861 0.8131002468 B2 B2 (3) + 46 21 0.0353026688 0.9606344557 A1 A1 (1) + 47 161 0.0796796385 2.1681931937 B2 B2 (3) + 48 22 0.0841632651 2.2901988748 A1 A1 (1) + 49 213 0.0878202903 2.3897115908 A2 A2 (4) + 50 23 0.0878386900 2.3902122704 A1 A1 (1) + 51 101 0.0883251971 2.4034508033 B1 B1 (2) + 52 24 0.0970492252 2.6408436758 A1 A1 (1) + 53 102 0.1043746194 2.8401777854 B1 B1 (2) + 54 162 0.1098414064 2.9889366219 B2 B2 (3) + 55 214 0.1128998828 3.0721619977 A2 A2 (4) + 56 163 0.1227210137 3.3394085546 B2 B2 (3) + 57 103 0.1250100785 3.4016971758 B1 B1 (2) + 58 25 0.1364125587 3.7119744356 A1 A1 (1) + 59 104 0.1386971292 3.7741407588 B1 B1 (2) + 60 164 0.1431420793 3.8950940013 B2 B2 (3) + 61 26 0.1443418042 3.9277401735 A1 A1 (1) + 62 27 0.1479714931 4.0265090305 A1 A1 (1) + 63 215 0.1484979761 4.0408353626 A2 A2 (4) + 64 165 0.1536402058 4.1807625453 B2 B2 (3) + 65 105 0.1545091347 4.2044073045 B1 B1 (2) + 66 28 0.1627052939 4.4274361340 A1 A1 (1) + 67 106 0.1628940631 4.4325728046 B1 B1 (2) + 68 166 0.1639388952 4.4610041314 B2 B2 (3) + 69 29 0.1788971833 4.8680398446 A1 A1 (1) + 70 216 0.1897444291 5.1632084091 A2 A2 (4) + 71 107 0.1910164542 5.1978219699 B1 B1 (2) + 72 30 0.1989089405 5.4125874424 A1 A1 (1) + 73 217 0.2143393819 5.8324710998 A2 A2 (4) + 74 167 0.2210267821 6.0144445083 B2 B2 (3) + 75 31 0.2300724217 6.2605888779 A1 A1 (1) + 76 168 0.2519675838 6.8563865285 B2 B2 (3) + 77 32 0.2648703313 7.2074881364 A1 A1 (1) + 78 33 0.2680667299 7.2944665635 A1 A1 (1) + 79 108 0.2687518399 7.3131093551 B1 B1 (2) + 80 169 0.3083681041 8.3911227085 B2 B2 (3) + 81 109 0.3149396426 8.5699433634 B1 B1 (2) + 82 34 0.3220630276 8.7637805226 A1 A1 (1) + 83 35 0.3317614008 9.0276866751 A1 A1 (1) + 84 110 0.3326238574 9.0511553106 B1 B1 (2) + 85 170 0.3377174769 9.1897597444 B2 B2 (3) + 86 36 0.3394993647 9.2382473756 A1 A1 (1) + 87 171 0.3443780365 9.3710027870 B2 B2 (3) + 88 218 0.3546320832 9.6500295821 A2 A2 (4) + 89 111 0.3701842125 10.0732245345 B1 B1 (2) + 90 219 0.3740743997 10.1790819099 A2 A2 (4) + 91 37 0.3774744897 10.2716030638 A1 A1 (1) + 92 38 0.4056501764 11.0383024763 A1 A1 (1) + 93 39 0.4257151694 11.5842986949 A1 A1 (1) + 94 112 0.4274045313 11.6302685676 B1 B1 (2) + 95 220 0.4281378781 11.6502239502 A2 A2 (4) + 96 172 0.4377901936 11.9128768062 B2 B2 (3) + 97 113 0.4404047835 11.9840234145 B1 B1 (2) + 98 40 0.4629432536 12.5973263654 A1 A1 (1) + 99 41 0.4877514328 13.2723912420 A1 A1 (1) + 100 114 0.4898576663 13.3297047686 B1 B1 (2) + 101 173 0.4907757362 13.3546867215 B2 B2 (3) + 102 42 0.5158811923 14.0378409118 A1 A1 (1) + 103 221 0.5174162589 14.0796121982 A2 A2 (4) + 104 174 0.5266682974 14.3313729642 B2 B2 (3) + 105 222 0.5471537313 14.8888099601 A2 A2 (4) + 106 175 0.5561921526 15.1347579078 B2 B2 (3) + 107 43 0.5600403457 15.2394725659 A1 A1 (1) + 108 115 0.5866618488 15.9638804928 B1 B1 (2) + 109 116 0.6101263658 16.6023824628 B1 B1 (2) + 110 176 0.6119035034 16.6507408359 B2 B2 (3) + 111 44 0.6299543211 17.1419285571 A1 A1 (1) + 112 45 0.6456713006 17.5696093113 A1 A1 (1) + 113 117 0.6713570611 18.2685543891 B1 B1 (2) + 114 177 0.7053650086 19.1939576848 B2 B2 (3) + 115 46 0.7086347986 19.2829331959 A1 A1 (1) + 116 223 0.7184175476 19.5491353287 A2 A2 (4) + 117 118 0.7229470682 19.6723898501 B1 B1 (2) + 118 47 0.7245893730 19.7170792365 A1 A1 (1) + 119 178 0.7565768140 20.5875017586 B2 B2 (3) + 120 48 0.7592044809 20.6590042099 A1 A1 (1) + 121 119 0.7594006686 20.6643427471 B1 B1 (2) + 122 224 0.7834876370 21.3197824801 A2 A2 (4) + 123 179 0.8070634841 21.9613138944 B2 B2 (3) + 124 49 0.8102928304 22.0491888754 A1 A1 (1) + 125 120 0.8892035109 24.1964576551 B1 B1 (2) + 126 180 0.9001771713 24.4950661353 B2 B2 (3) + 127 50 0.9075064522 24.6945060083 A1 A1 (1) + 128 51 0.9211051684 25.0645458878 A1 A1 (1) + 129 225 0.9438582053 25.6836875005 A2 A2 (4) + 130 52 0.9540474790 25.9609517338 A1 A1 (1) + 131 121 0.9720314010 26.4503191294 B1 B1 (2) + 132 181 0.9810416969 26.6955017467 B2 B2 (3) + 133 53 1.0303427827 28.0370524938 A1 A1 (1) + 134 182 1.0384264757 28.2570209621 B2 B2 (3) + 135 54 1.0523959031 28.6371484071 A1 A1 (1) + 136 122 1.0546719021 28.6990814899 B1 B1 (2) + 137 183 1.0785144485 29.3478701600 B2 B2 (3) + 138 123 1.0910966872 29.6902502825 B1 B1 (2) + 139 226 1.1189320090 30.4476878953 A2 A2 (4) + 140 55 1.1349079706 30.8824159122 A1 A1 (1) + 141 184 1.1680644765 31.7846503058 B2 B2 (3) + 142 124 1.1689947952 31.8099655653 B1 B1 (2) + 143 56 1.1729911153 31.9187109625 A1 A1 (1) + 144 227 1.1764562542 32.0130021852 A2 A2 (4) + 145 185 1.1784054459 32.0660423888 B2 B2 (3) + 146 186 1.2138027944 33.0292532091 B2 B2 (3) + 147 57 1.2166921300 33.1078760283 A1 A1 (1) + 148 228 1.2221828960 33.2572873688 A2 A2 (4) + 149 125 1.2324016131 33.5353527981 B1 B1 (2) + 150 229 1.2602390458 34.2928478498 A2 A2 (4) + 151 58 1.2609048805 34.3109661329 A1 A1 (1) + 152 126 1.2774653361 34.7615990409 B1 B1 (2) + 153 127 1.2789404425 34.8017387267 B1 B1 (2) + 154 59 1.2920182739 35.1576046100 A1 A1 (1) + 155 128 1.3296595383 36.1818754883 B1 B1 (2) + 156 230 1.3519042314 36.7871843614 A2 A2 (4) + 157 129 1.3944435508 37.9447380910 B1 B1 (2) + 158 60 1.3958865535 37.9840041890 A1 A1 (1) + 159 61 1.4056181244 38.2488136970 A1 A1 (1) + 160 187 1.4069551257 38.2851953531 B2 B2 (3) + 161 188 1.4447553012 39.3137904189 B2 B2 (3) + 162 62 1.4672199859 39.9250855687 A1 A1 (1) + 163 130 1.4689084915 39.9710321411 B1 B1 (2) + 164 231 1.4703485939 40.0102193214 A2 A2 (4) + 165 189 1.4812903417 40.3079594148 B2 B2 (3) + 166 63 1.5346200541 41.7591346645 A1 A1 (1) + 167 190 1.5730468876 42.8047819654 B2 B2 (3) + 168 64 1.5766462276 42.9027249866 A1 A1 (1) + 169 65 1.6310791327 44.3839196363 A1 A1 (1) + 170 131 1.6609539028 45.1968534580 B1 B1 (2) + 171 191 1.6623474698 45.2347743457 B2 B2 (3) + 172 232 1.6661564521 45.3384220221 A2 A2 (4) + 173 66 1.6849183409 45.8489589718 A1 A1 (1) + 174 192 1.6927312711 46.0615596122 B2 B2 (3) + 175 132 1.7087236554 46.4967345124 B1 B1 (2) + 176 233 1.7305580670 47.0908790566 A2 A2 (4) + 177 193 1.7586816794 47.8561614554 B2 B2 (3) + 178 234 1.7699269114 48.1621597762 A2 A2 (4) + 179 133 1.7760475846 48.3287117612 B1 B1 (2) + 180 134 1.7982942012 48.9340729736 B1 B1 (2) + 181 67 1.8036807647 49.0806488199 A1 A1 (1) + 182 68 1.8372592582 49.9943660790 A1 A1 (1) + 183 235 1.8431262310 50.1540145256 A2 A2 (4) + 184 194 1.8531084694 50.4256450417 B2 B2 (3) + 185 135 1.8547052324 50.4690951729 B1 B1 (2) + 186 136 1.9121965034 52.0335121901 B1 B1 (2) + 187 69 1.9139301407 52.0806868584 A1 A1 (1) + 188 195 1.9402509736 52.7969131337 B2 B2 (3) + 189 70 1.9776454685 53.8144690735 A1 A1 (1) + 190 196 2.0132704556 54.7838742552 B2 B2 (3) + 191 236 2.0141594572 54.8080652199 A2 A2 (4) + 192 137 2.0813693918 56.6369405167 B1 B1 (2) + 193 71 2.1028396590 57.2211761902 A1 A1 (1) + 194 237 2.1720015546 59.1031670487 A2 A2 (4) + 195 72 2.1889140170 59.5633785473 A1 A1 (1) + 196 197 2.3003651519 62.5961181086 B2 B2 (3) + 197 138 2.3126035417 62.9291416264 B1 B1 (2) + 198 73 2.3767893909 64.6757273762 A1 A1 (1) + 199 74 2.4676478713 67.1481123215 A1 A1 (1) + 200 75 2.5005693301 68.0439507599 A1 A1 (1) + 201 198 2.5221111433 68.6301332975 B2 B2 (3) + 202 199 2.5700485991 69.9345777854 B2 B2 (3) + 203 139 2.6266379392 71.4744520165 B1 B1 (2) + 204 200 2.7532232412 74.9190132010 B2 B2 (3) + 205 140 2.7633873524 75.1955927298 B1 B1 (2) + 206 238 2.8369796151 77.1981400043 A2 A2 (4) + 207 76 2.8637329928 77.9261364235 A1 A1 (1) + 208 141 2.9342619816 79.8453277771 B1 B1 (2) + 209 77 3.0368156769 82.6359556986 A1 A1 (1) + 210 201 3.1224682503 84.9666807123 B2 B2 (3) + 211 78 3.1420071687 85.4983617134 A1 A1 (1) + 212 79 3.2830965121 89.3375979292 A1 A1 (1) + 213 142 3.2891339747 89.5018856390 B1 B1 (2) + 214 143 3.5841364360 97.5293107171 B1 B1 (2) + 215 80 3.5966427804 97.8696256506 A1 A1 (1) + 216 202 3.5996277941 97.9508520018 B2 B2 (3) + 217 239 3.6072397191 98.1579830122 A2 A2 (4) + 218 203 3.6178779129 98.4474629812 B2 B2 (3) + 219 240 3.6410125176 99.0769875807 A2 A2 (4) + 220 144 3.6705982918 99.8820574251 B1 B1 (2) + 221 204 3.6787948757 100.1050978132 B2 B2 (3) + 222 81 3.6910661210 100.4390153734 A1 A1 (1) + 223 145 3.7229142340 101.3056465874 B1 B1 (2) + 224 241 3.7337451853 101.6003717544 A2 A2 (4) + 225 82 3.7354235793 101.6460431775 A1 A1 (1) + 226 146 3.7874767479 103.0624819050 B1 B1 (2) + 227 83 3.7907809523 103.1523938773 A1 A1 (1) + 228 242 3.8123690489 103.7398358526 A2 A2 (4) + 229 205 3.8168503678 103.8617787395 B2 B2 (3) + 230 84 3.8605525875 105.0509765934 A1 A1 (1) + 231 206 3.8736139933 105.4063955149 B2 B2 (3) + 232 85 4.0858049991 111.1804063282 A1 A1 (1) + 233 147 4.1525424884 112.9964257366 B1 B1 (2) + 234 86 4.1529452357 113.0073850484 A1 A1 (1) + 235 207 4.1580691868 113.1468148458 B2 B2 (3) + 236 148 4.2680882085 116.1405846266 B1 B1 (2) + 237 243 4.3087643528 117.2474387831 A2 A2 (4) + 238 87 4.3103597755 117.2908524420 A1 A1 (1) + 239 208 4.4502638147 121.0978348930 B2 B2 (3) + 240 88 4.5165981477 122.9028838615 A1 A1 (1) + 241 89 4.8074496725 130.8173562156 A1 A1 (1) + 242 209 4.8511925530 132.0076605071 B2 B2 (3) + 243 149 4.9423423225 134.4879718305 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 11.99/ 1.48 seconds. +--executable xvscf finished with status 0 in 1.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11406849 AO integrals were read. + 11550055 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 22306272 AO integrals were read. + 22567875 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 43243480 AO integrals were read. + 43746231 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 32303213 AO integrals were read. + 32680800 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3293510 1 123 0.3326239 2 + 2 -31.8945258 1 124 0.3701842 2 + 3 -27.3625933 1 125 0.4274045 2 + 4 -20.6908891 1 126 0.4404048 2 + 5 -20.6561167 1 127 0.4898577 2 + 6 -11.4098539 1 128 0.5866618 2 + 7 -11.3872608 1 129 0.6101264 2 + 8 -4.0853200 1 130 0.6713571 2 + 9 -2.6524662 1 131 0.7229471 2 + 10 -1.5239368 1 132 0.7594007 2 + 11 -1.4879083 1 133 0.8892035 2 + 12 -0.8486648 1 134 0.9720314 2 + 13 -0.8004234 1 135 1.0546719 2 + 14 -0.7118960 1 136 1.0910967 2 + 15 -0.6482119 1 137 1.1689948 2 + 16 -0.6254518 1 138 1.2324016 2 + 17 -0.6012591 1 139 1.2774653 2 + 18 -0.3560989 1 140 1.2789404 2 + 19 -27.3862232 2 141 1.3296595 2 + 20 -20.6908900 2 142 1.3944436 2 + 21 -11.4098570 2 143 1.4689085 2 + 22 -2.6802809 2 144 1.6609539 2 + 23 -1.5238920 2 145 1.7087237 2 + 24 -0.8249388 2 146 1.7760476 2 + 25 -0.6571341 2 147 1.7982942 2 + 26 -0.6484225 2 148 1.8547052 2 + 27 -0.5978602 2 149 1.9121965 2 + 28 -0.4356101 2 150 2.0813694 2 + 29 -27.3740868 3 151 2.3126035 2 + 30 -20.6561170 3 152 2.6266379 2 + 31 -11.3872599 3 153 2.7633874 2 + 32 -2.6716570 3 154 2.9342620 2 + 33 -1.4877903 3 155 3.2891340 2 + 34 -0.7982480 3 156 3.5841364 2 + 35 -0.6604031 3 157 3.6705983 2 + 36 -0.6266166 3 158 3.7229142 2 + 37 -0.6109830 3 159 3.7874767 2 + 38 -0.3334491 3 160 4.1525425 2 + 39 -0.6639221 4 161 4.2680882 2 + 40 -0.6168838 4 162 4.9423423 2 + 41 -0.4323558 4 163 0.0298809 3 + 42 0.0001316 1 164 0.0796796 3 + 43 0.0257366 1 165 0.1098414 3 + 44 0.0353027 1 166 0.1227210 3 + 45 0.0841633 1 167 0.1431421 3 + 46 0.0878387 1 168 0.1536402 3 + 47 0.0970492 1 169 0.1639389 3 + 48 0.1364126 1 170 0.2210268 3 + 49 0.1443418 1 171 0.2519676 3 + 50 0.1479715 1 172 0.3083681 3 + 51 0.1627053 1 173 0.3377175 3 + 52 0.1788972 1 174 0.3443780 3 + 53 0.1989089 1 175 0.4377902 3 + 54 0.2300724 1 176 0.4907757 3 + 55 0.2648703 1 177 0.5266683 3 + 56 0.2680667 1 178 0.5561922 3 + 57 0.3220630 1 179 0.6119035 3 + 58 0.3317614 1 180 0.7053650 3 + 59 0.3394994 1 181 0.7565768 3 + 60 0.3774745 1 182 0.8070635 3 + 61 0.4056502 1 183 0.9001772 3 + 62 0.4257152 1 184 0.9810417 3 + 63 0.4629433 1 185 1.0384265 3 + 64 0.4877514 1 186 1.0785144 3 + 65 0.5158812 1 187 1.1680645 3 + 66 0.5600403 1 188 1.1784054 3 + 67 0.6299543 1 189 1.2138028 3 + 68 0.6456713 1 190 1.4069551 3 + 69 0.7086348 1 191 1.4447553 3 + 70 0.7245894 1 192 1.4812903 3 + 71 0.7592045 1 193 1.5730469 3 + 72 0.8102928 1 194 1.6623475 3 + 73 0.9075065 1 195 1.6927313 3 + 74 0.9211052 1 196 1.7586817 3 + 75 0.9540475 1 197 1.8531085 3 + 76 1.0303428 1 198 1.9402510 3 + 77 1.0523959 1 199 2.0132705 3 + 78 1.1349080 1 200 2.3003652 3 + 79 1.1729911 1 201 2.5221111 3 + 80 1.2166921 1 202 2.5700486 3 + 81 1.2609049 1 203 2.7532232 3 + 82 1.2920183 1 204 3.1224683 3 + 83 1.3958866 1 205 3.5996278 3 + 84 1.4056181 1 206 3.6178779 3 + 85 1.4672200 1 207 3.6787949 3 + 86 1.5346201 1 208 3.8168504 3 + 87 1.5766462 1 209 3.8736140 3 + 88 1.6310791 1 210 4.1580692 3 + 89 1.6849183 1 211 4.4502638 3 + 90 1.8036808 1 212 4.8511926 3 + 91 1.8372593 1 213 0.0878203 4 + 92 1.9139301 1 214 0.1128999 4 + 93 1.9776455 1 215 0.1484980 4 + 94 2.1028397 1 216 0.1897444 4 + 95 2.1889140 1 217 0.2143394 4 + 96 2.3767894 1 218 0.3546321 4 + 97 2.4676479 1 219 0.3740744 4 + 98 2.5005693 1 220 0.4281379 4 + 99 2.8637330 1 221 0.5174163 4 + 100 3.0368157 1 222 0.5471537 4 + 101 3.1420072 1 223 0.7184175 4 + 102 3.2830965 1 224 0.7834876 4 + 103 3.5966428 1 225 0.9438582 4 + 104 3.6910661 1 226 1.1189320 4 + 105 3.7354236 1 227 1.1764563 4 + 106 3.7907810 1 228 1.2221829 4 + 107 3.8605526 1 229 1.2602390 4 + 108 4.0858050 1 230 1.3519042 4 + 109 4.1529452 1 231 1.4703486 4 + 110 4.3103598 1 232 1.6661565 4 + 111 4.5165981 1 233 1.7305581 4 + 112 4.8074497 1 234 1.7699269 4 + 113 0.0293822 2 235 1.8431262 4 + 114 0.0883252 2 236 2.0141595 4 + 115 0.1043746 2 237 2.1720016 4 + 116 0.1250101 2 238 2.8369796 4 + 117 0.1386971 2 239 3.6072397 4 + 118 0.1545091 2 240 3.6410125 4 + 119 0.1628941 2 241 3.7337452 4 + 120 0.1910165 2 242 3.8123690 4 + 121 0.2687518 2 243 4.3087644 4 + 122 0.3149396 2 +------------------------------------------------------------------------ + -261.32935096857472 -31.894525788712372 -27.362593326286273 -20.690889090623962 -20.656116691864355 -11.409853875195143 -11.387260834703469 -4.0853199607632344 -2.6524662308330003 -1.5239367528539305 -1.4879083335287293 -0.84866481055989906 -0.80042338624047449 -0.71189595637503456 -0.64821190085402247 -0.62545175491519234 -0.60125911776733054 -0.35609885252318635 -27.386223232512027 -20.690890011733838 -11.409857041491708 -2.6802809464444435 -1.5238920457875629 -0.82493883536444024 -0.65713412733174326 -0.64842251579895505 -0.59786020640238191 -0.43561012060101223 -27.374086803608392 -20.656116966346296 -11.387259850049057 -2.6716570223466896 -1.4877903110532389 -0.79824797624504218 -0.66040309224336313 -0.62661658077323568 -0.61098301019575774 -0.33344908284272862 -0.66392208605802394 -0.61688377541255868 -0.43235580840782667 1.3158120388000489E-004 2.5736564597939889E-002 3.5302668796004431E-002 8.4163265098435525E-002 8.7838689981363155E-002 9.7049225208097820E-002 0.13641255871030761 0.14434180415434819 0.14797149308037208 0.16270529391791905 0.17889718332443144 0.19890894052996036 0.23007242174632081 0.26487033130394533 0.26806672987831104 0.32206302758737188 0.33176140082185962 0.33949936465172476 0.37747448973236608 0.40565017639834627 0.42571516944118459 0.46294325357324823 0.48775143280528721 0.51588119227243767 0.56004034568310190 0.62995432114180272 0.64567130061194344 0.70863479862195500 0.72458937300763404 0.75920448094025395 0.81029283044095535 0.90750645218353343 0.92110516835262035 0.95404747903309073 1.0303427827127849 1.0523959030730512 1.1349079706167369 1.1729911152736057 1.2166921299679267 1.2609048804513920 1.2920182738683290 1.3958865534562503 1.4056181243976333 1.4672199859073600 1.5346200540662622 1.5766462276451740 1.6310791327242842 1.6849183408947759 1.8036807647166777 1.8372592581600622 1.9139301406632896 1.9776454685328291 2.1028396590173624 2.1889140170378361 2.3767893908768012 2.4676478712760908 2.5005693301112744 2.8637329928449766 3.0368156768742427 3.1420071687143247 3.2830965120706823 3.5966427804123420 3.6910661210047002 3.7354235792898431 3.7907809522568696 3.8605525874656075 4.0858049991021197 4.1529452357197254 4.3103597754600314 4.5165981477274428 4.8074496725377296 2.9382222644631684E-002 8.8325197142566078E-002 0.10437461938963216 0.12501007853253329 0.13869712918702756 0.15450913474947817 0.16289406309960586 0.19101645416281923 0.26875183990486701 0.31493964262759100 0.33262385735979960 0.37018421248276240 0.42740453128150879 0.44040478348073714 0.48985766627960281 0.58666184876257832 0.61012636582118673 0.67135706114624083 0.72294706817629206 0.75940066858557276 0.88920351087744487 0.97203140099770247 1.0546719021240738 1.0910966872236911 1.1689947952180371 1.2324016131445015 1.2774653361013726 1.2789404425024884 1.3296595383058905 1.3944435508183046 1.4689084914783845 1.6609539027714297 1.7087236554232266 1.7760475846016479 1.7982942011555798 1.8547052324028019 1.9121965033974095 2.0813693917763798 2.3126035417364736 2.6266379391962302 2.7633873524344001 2.9342619815908177 3.2891339746805217 3.5841364359695334 3.6705982917827917 3.7229142340254255 3.7874767478731100 4.1525424883978630 4.2680882085050138 4.9423423224613883 2.9880886055235412E-002 7.9679638547860157E-002 0.10984140636856889 0.12272101368503005 0.14314207933032025 0.15364020578580911 0.16393889519796567 0.22102678206128051 0.25196758384926965 0.30836810408016008 0.33771747688535109 0.34437803654555998 0.43779019357852506 0.49077573621307918 0.52666829736389797 0.55619215257382959 0.61190350343992583 0.70536500855835305 0.75657681404922283 0.80706348411645135 0.90017717126819874 0.98104169693402599 1.0384264756679897 1.0785144484805522 1.1680644764932193 1.1784054458921689 1.2138027943531704 1.4069551257390016 1.4447553011544032 1.4812903417040781 1.5730468876269708 1.6623474698360450 1.6927312711402946 1.7586816793511637 1.8531084693654931 1.9402509735592959 2.0132704555976093 2.3003651519109400 2.5221111432908492 2.5700485990505708 2.7532232411586555 3.1224682502643253 3.5996277940733745 3.6178779128597243 3.6787948757203006 3.8168503678303147 3.8736139932856739 4.1580691868007396 4.4502638147032050 4.8511925530072260 8.7820290342845941E-002 0.11289988283777883 0.14849797612995436 0.18974442913243955 0.21433938194419275 0.35463208320804729 0.37407439968298195 0.42813787814225179 0.51741625889592202 0.54715373126137989 0.71841754758767762 0.78348763702109736 0.94385820533201348 1.1189320089966595 1.1764562541582078 1.2221828960317591 1.2602390457599009 1.3519042314270637 1.4703485939426133 1.6661564520851981 1.7305580669825777 1.7699269114035001 1.8431262309728995 2.0141594572473589 2.1720015546409628 2.8369796150934414 3.6072397191025729 3.6410125176037984 3.7337451852752701 3.8123690489237609 4.3087643527556665 + @CHECKOUT-I, Total execution time (CPU/WALL): 198.37/ 38.59 seconds. +--executable xvtran finished with status 0 in 38.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52761154 + PPPH 42721813 + PPHH 8668082 + PHPH 4473728 + PHHH 1822611 + HHHH 97573 + + TOTAL 110544961 + @CHECKOUT-I, Total execution time (CPU/WALL): 16.20/ 11.47 seconds. +--executable xintprc finished with status 0 in 11.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.41/ 3.41 seconds. +--executable xfillfc finished with status 0 in 3.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00118 2.00118 2.00051 2.00012 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98234 1.98221 1.98209 1.98206 1.96260 1.96256 1.96183 + 1.96155 1.95166 1.93887 1.93866 1.93839 1.93781 1.93707 1.93444 + 1.93187 1.93140 1.93083 1.92840 1.91618 1.89629 1.88734 1.88089 + 1.87393 0.13085 0.11740 0.11603 0.10382 0.08394 0.07907 0.07531 + 0.07208 0.06510 0.02813 0.02704 0.02657 0.02623 0.02400 0.02390 + 0.01829 0.01747 0.01729 0.01465 0.01313 0.01275 0.01236 0.01226 + 0.01187 0.01140 0.00987 0.00980 0.00942 0.00916 0.00894 0.00878 + 0.00864 0.00855 0.00845 0.00817 0.00801 0.00800 0.00772 0.00762 + 0.00749 0.00715 0.00686 0.00666 0.00665 0.00656 0.00641 0.00623 + 0.00594 0.00588 0.00565 0.00525 0.00525 0.00494 0.00459 0.00434 + 0.00423 0.00419 0.00403 0.00400 0.00352 0.00314 0.00308 0.00291 + 0.00285 0.00285 0.00276 0.00262 0.00249 0.00246 0.00244 0.00233 + 0.00233 0.00227 0.00224 0.00204 0.00199 0.00198 0.00158 0.00156 + 0.00150 0.00147 0.00135 0.00135 0.00131 0.00129 0.00127 0.00127 + 0.00122 0.00119 0.00101 0.00100 0.00099 0.00096 0.00090 0.00083 + 0.00079 0.00075 0.00071 0.00070 0.00069 0.00069 0.00066 0.00063 + 0.00058 0.00057 0.00055 0.00054 0.00052 0.00051 0.00050 0.00047 + 0.00046 0.00045 0.00045 0.00045 0.00044 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00041 0.00040 0.00039 0.00037 0.00037 0.00036 + 0.00035 0.00035 0.00032 0.00030 0.00029 0.00028 0.00027 0.00026 + 0.00024 0.00022 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 + 0.00018 0.00018 0.00017 0.00017 0.00016 0.00015 0.00012 0.00012 + 0.00012 0.00011 0.00010 0.00009 0.00009 0.00008 0.00008 0.00007 + 0.00006 0.00006 0.00005 0.00005 0.00004 0.00004 0.00003 0.00003 + 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 + -.00001 -.00001 -.00015 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 630.88/ 55.87 seconds. +--executable xdens finished with status 0 in 56.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 31.44/ 19.05 seconds. +--executable xanti finished with status 0 in 19.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 257.03/ 9.67 seconds. +--executable xbcktrn finished with status 0 in 9.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2061502291 + C #2 y -2.2832778958 + C #2 z 1.5958915578 + C #3 x 2.9739169272 + C #3 z -0.1305071255 + O #4 y 2.8338403591 + O #4 z -1.8142999613 + O #5 x -3.4819690319 + O #5 z 0.1427652999 + + + FE#1 0.0000000000 0.0000000000 0.2061502291 + C #2 1 0.0000000000 -1.1416389479 0.7979457789 + C #2 2 0.0000000000 1.1416389479 0.7979457789 + C #3 1 1.4869584636 0.0000000000 -0.0652535628 + C #3 2 -1.4869584636 0.0000000000 -0.0652535628 + O #4 1 0.0000000000 1.4169201795 -0.9071499806 + O #4 2 0.0000000000 -1.4169201795 -0.9071499806 + O #5 1 -1.7409845159 0.0000000000 0.0713826499 + O #5 2 1.7409845159 0.0000000000 0.0713826499 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -32.4823242378 + C #2 y -7.4499594534 + C #2 z -9.2570188992 + C #3 x -3.9093955566 + C #3 z -5.1869586003 + O #4 y -97.5047373272 + O #4 z 56.0453042291 + O #5 x 111.5460083008 + O #5 z -9.1190024918 + + + FE#1 0.0000000000 0.0000000000 -32.4823242378 + C #2 1 0.0000000000 -3.7249797267 -4.6285094496 + C #2 2 0.0000000000 3.7249797267 -4.6285094496 + C #3 1 -1.9546977783 0.0000000000 -2.5934793002 + C #3 2 1.9546977783 0.0000000000 -2.5934793002 + O #4 1 0.0000000000 -48.7523686636 28.0226521145 + O #4 2 0.0000000000 48.7523686636 28.0226521145 + O #5 1 55.7730041504 0.0000000000 -4.5595012459 + O #5 2 -55.7730041504 0.0000000000 -4.5595012459 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.1129602565 + C #2 y -1.6914958720 + C #2 z 0.9725876723 + C #3 x 2.0986109775 + C #3 z -0.1053482070 + O #4 y 1.3245335900 + O #4 z -0.8242055903 + O #5 x -1.5964783985 + O #5 z 0.0699263815 + + + FE#1 0.0000000000 0.0000000000 -0.1129602565 + C #2 1 0.0000000000 -0.8457479360 0.4862938361 + C #2 2 0.0000000000 0.8457479360 0.4862938361 + C #3 1 1.0493054887 0.0000000000 -0.0526741035 + C #3 2 -1.0493054887 0.0000000000 -0.0526741035 + O #4 1 0.0000000000 0.6622667950 -0.4121027951 + O #4 2 0.0000000000 -0.6622667950 -0.4121027951 + O #5 1 -0.7982391993 0.0000000000 0.0349631907 + O #5 2 0.7982391993 0.0000000000 0.0349631907 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.03561592 -5.17402048 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.47 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 15.7359242896 + C #2 y -5.6763511218 + C #2 z 10.6890858768 + C #3 x 13.8783454992 + C #3 z 1.3390555704 + O #4 y 56.5587293972 + O #4 z -32.7874377637 + O #5 x -64.7635380001 + O #5 z 5.0233720269 + + + FE#1 0.0000000000 0.0000000000 15.7359242896 + C #2 1 0.0000000000 -2.8381755609 5.3445429384 + C #2 2 0.0000000000 2.8381755609 5.3445429384 + C #3 1 6.9391727496 0.0000000000 0.6695277852 + C #3 2 -6.9391727496 0.0000000000 0.6695277852 + O #4 1 0.0000000000 28.2793646986 -16.3937188818 + O #4 2 0.0000000000 -28.2793646986 -16.3937188818 + O #5 1 -32.3817690001 0.0000000000 2.5116860135 + O #5 2 32.3817690001 0.0000000000 2.5116860135 + + + Evaluation of 2e integral derivatives required 4091.07 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000196799 + C #2 y -0.0000086126 + C #2 z 0.0000225913 + C #3 x 0.0000047784 + C #3 z 0.0000089083 + O #4 y 0.0000121805 + O #4 z -0.0000100060 + O #5 x -0.0000038565 + O #5 z -0.0000018137 + + + FE#1 0.0000000000 0.0000000000 -0.0000196799 + C #2 1 0.0000000000 -0.0000043063 0.0000112957 + C #2 2 0.0000000000 0.0000043063 0.0000112957 + C #3 1 0.0000023892 0.0000000000 0.0000044541 + C #3 2 -0.0000023892 0.0000000000 0.0000044541 + O #4 1 0.0000000000 0.0000060903 -0.0000050030 + O #4 2 0.0000000000 -0.0000060903 -0.0000050030 + O #5 1 -0.0000019282 0.0000000000 -0.0000009068 + O #5 2 0.0000019282 0.0000000000 -0.0000009068 + + + Molecular gradient norm 0.366E-04 + + Total dipole moment + ------------------- + + au Debye + + z -0.74135167 -1.88432833 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4094.48/ 162.63 seconds. +--executable xvdint finished with status 0 in 162.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + OriVec is 1.0000000000000000 -2.8716666512877755E-016 0.0000000000000000 1 + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000019679904770 + 0.000000000000000 -0.000004306308403 0.000011295672056 + 0.000000000000000 0.000004306308403 0.000011295672056 + 0.000002389214534 0.000000000000000 0.000004454133433 + -0.000002389214534 0.000000000000000 0.000004454133433 + 0.000000000000000 0.000006090253047 -0.000005003018062 + 0.000000000000000 -0.000006090253047 -0.000005003018062 + -0.000001928227596 0.000000000000000 -0.000000906834990 + 0.000001928227596 0.000000000000000 -0.000000906834990 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000010 + [RC1 ] 3.384468556112879 0.000008788479410 + [AC1 ] 1.121079668426540 -0.000028092950146 + [RC1 ] 3.384468556112879 0.000008788479410 + [AC1 ] 1.121079668426540 -0.000028092950146 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.470147198106642 0.000002205990503 + [AC2 ] 1.611499023484592 -0.000015781066799 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.470147198106642 0.000002205990503 + [AC2 ] 1.611499023484592 -0.000015781066799 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.579088539506762 -0.000007741223593 + [AO1 ] 1.072185723286592 0.000008265395267 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.579088539506762 -0.000007741223593 + [AO1 ] 1.072185723286592 0.000008265395267 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.657170345633988 -0.000001890080848 + [AO2 ] 1.611142669781999 0.000005565936266 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.657170345633988 -0.000001890080848 + [AO2 ] 1.611142669781999 0.000005565936266 + [D180 ] 3.141592653589793 -0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.000000 0.000000 0.000000 0.000000 0.000000 + AC1 0.000000 0.250000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 0.250000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 0.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 0.000000 0.000000 + + AO1 RO2 AO2 + RC1 0.000000 0.000000 0.000000 + AC1 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.250000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.000000 0.000000 0.000000 0.000000 0.000000 + AC1 1.000000 0.000000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 0.000000 0.000000 + AC2 0.000000 1.000000 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 1.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 1.000000 0.000000 + + 6 7 8 + RC1 0.000000 0.000000 1.000000 + AC1 0.000000 0.000000 0.000000 + RC2 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.000000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 0.25000 0.25000 1.00000 1.00000 + 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 + -0.00000 0.00001 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00014. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0000087885 -0.0000046507 1.7909836221 1.7909789714 + AC1 -0.0000280930 0.0064384299 64.2331334988 64.2395719287 + RC2 0.0000022060 -0.0000011674 1.8363228067 1.8363216393 + AC2 -0.0000157811 0.0036167541 92.3320927351 92.3357094892 + RO1 -0.0000077412 0.0000040965 2.9523264982 2.9523305947 + AO1 0.0000082654 -0.0018942891 61.4317167985 61.4298225094 + RO2 -0.0000018901 0.0000010002 2.9936456104 2.9936466106 + AO2 0.0000055659 -0.0012756186 92.3116751719 92.3103995533 +-------------------------------------------------------------------------- + Minimum force: 0.000001890 / RMS force: 0.000012665 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0261552617 0.0395936660 0.0501344943 + Rotational constants (in MHz): + 784.1151283069 1186.9884121421 1502.9945386372 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 -0.65488603 + X 0 0.00000000 0.00000000 1.70727212 + C 6 -0.00000000 -3.04810929 0.81603126 + C 6 0.00000000 3.04810929 0.81603126 + C 6 3.46726196 -0.00000000 -0.79631016 + C 6 -3.46726196 0.00000000 -0.79631016 + O 8 -0.00000000 -4.89974097 2.01323197 + O 8 0.00000000 4.89974097 2.01323197 + O 8 5.65257349 -0.00000000 -0.88294448 + O 8 -5.65257349 0.00000000 -0.88294448 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79098 1.68053 0.00000 + C [ 4] 1.79098 1.68053 3.22598 0.00000 + C [ 5] 1.83632 2.26311 2.58770 2.58770 0.00000 + C [ 6] 1.83632 2.26311 2.58770 2.58770 3.66959 + O [ 7] 2.95233 2.59788 1.16681 4.25327 3.50709 + O [ 8] 2.95233 2.59788 4.25327 1.16681 3.50709 + O [ 9] 2.99365 3.29031 3.51531 3.51531 1.15733 + O [10] 2.99365 3.29031 3.51531 3.51531 4.82623 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50709 0.00000 + O [ 8] 3.50709 5.18566 0.00000 + O [ 9] 4.82623 4.24487 4.24487 0.00000 + O [10] 1.15733 4.24487 4.24487 5.98243 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0501344943 0.0395936660 0.0261552617 + Rotational constants (in MHz): + 1502.9945386372 1186.9884121421 784.1151283069 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.41/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 -0.654886030990532 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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+Running with 32 threads/proc + + +******************************************************************************** + 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 : 582.6216072739 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.82/ 0.08 SECONDS. + @TWOEL-I, 11406846 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 43243472 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 22306275 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 32303210 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 109259803. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1070.81/ 46.94 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1073.27/ 47.05 seconds. +--executable xvmol finished with status 0 in 47.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.76/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 89 + 2 60 + 3 60 + 4 34 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 2408117 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 18 MB of main memory. + Initialization and symmetry analysis required 0.030 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224167576188165 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 1 -1713.224281787225436 0.5565850942D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 2 -1713.224281803924214 0.1575704356D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 3 -1713.224281805739110 0.2944029748D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 4 -1713.224281812365234 0.1448857140D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 5 -1713.224281814437973 0.5207174713D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 6 -1713.224281816476150 0.8370943536D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 7 -1713.224281818867212 0.1429746557D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 8 -1713.224281821359682 0.1981395455D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 9 -1713.224281823522915 0.3071880147D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 10 -1713.224281823931278 0.1377947799D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 11 -1713.224281823898082 0.7770018256D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 12 -1713.224281823939464 0.3207025376D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 13 -1713.224281823988122 0.1487621354D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 14 -1713.224281824035415 0.3352939530D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 15 -1713.224281824019045 0.1493476114D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 16 -1713.224281824035870 0.7308469641D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 17 -1713.224281824056334 0.6210896959D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 18 -1713.224281824044965 0.4261609797D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 19 -1713.224281824039508 0.3880811680D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 20 -1713.224281824060427 0.2607934897D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 21 -1713.224281824051332 0.2097724406D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 22 -1713.224281824026775 0.2114074306D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 23 -1713.224281824039053 0.2435067808D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 24 -1713.224281824050422 0.1277203455D-05 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 25 -1713.224281824035870 0.3499913119D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 26 -1713.224281824069976 0.5711137407D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 27 -1713.224281824054060 0.6977717710D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 28 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-1713.224281824044056 0.8992449896D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 49 -1713.224281824029049 0.1076397149D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 50 -1713.224281824057243 0.7078910791D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 51 -1713.224281824039963 0.9783556632D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 52 -1713.224281824031777 0.9322211891D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 53 -1713.224281824053151 0.1144746520D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 54 -1713.224281824040418 0.2196539173D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 55 -1713.224281824033596 0.1738972299D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 56 -1713.224281824044056 0.1672284533D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 57 -1713.224281824020409 0.1508802194D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 58 -1713.224281824041327 0.1114145221D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 59 -1713.224281824039053 0.1707422981D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 60 -1713.224281824038599 0.1360477508D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000341 + E(SCF)= -1713.224281824048148 0.5141345127D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3293342706 -7111.1327085045 A1 A1 (1) + 2 2 -31.8945048165 -867.8935989150 A1 A1 (1) + 3 90 -27.3862019673 -745.2164416027 B1 B1 (2) + 4 150 -27.3740744475 -744.8864350100 B2 B2 (3) + 5 3 -27.3625648134 -744.5732419458 A1 A1 (1) + 6 91 -20.6908883469 -563.0276956928 E B1 (2) + 7 4 -20.6908874253 -563.0276706149 E A1 (1) + 8 151 -20.6561299379 -562.0818713001 E B2 (3) + 9 5 -20.6561296624 -562.0818638026 E A1 (1) + 10 92 -11.4098551439 -310.4779428586 E B1 (2) + 11 6 -11.4098519775 -310.4778566958 E A1 (1) + 12 7 -11.3872802829 -309.8636496614 E A1 (1) + 13 152 -11.3872793029 -309.8636229953 E B2 (3) + 14 8 -4.0852994018 -111.1666483269 A1 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(2) + 122 224 0.7834733744 21.3193943744 A2 A2 (4) + 123 179 0.8070848837 21.9618962080 B2 B2 (3) + 124 49 0.8103180647 22.0498755345 A1 A1 (1) + 125 120 0.8892025427 24.1964313096 B1 B1 (2) + 126 180 0.9001423265 24.4941179602 B2 B2 (3) + 127 50 0.9074844054 24.6939060846 A1 A1 (1) + 128 51 0.9210832497 25.0639494511 A1 A1 (1) + 129 225 0.9438691769 25.6839860533 A2 A2 (4) + 130 52 0.9540655420 25.9614432528 A1 A1 (1) + 131 121 0.9719927234 26.4492666575 B1 B1 (2) + 132 181 0.9810201301 26.6949148839 B2 B2 (3) + 133 53 1.0303073061 28.0360871253 A1 A1 (1) + 134 182 1.0383897771 28.2560223447 B2 B2 (3) + 135 54 1.0523646556 28.6362981197 A1 A1 (1) + 136 122 1.0546885792 28.6995352968 B1 B1 (2) + 137 183 1.0784630451 29.3464714027 B2 B2 (3) + 138 123 1.0910672643 29.6894496446 B1 B1 (2) + 139 226 1.1189576439 30.4483854561 A2 A2 (4) + 140 55 1.1348866617 30.8818360671 A1 A1 (1) + 141 184 1.1680828464 31.7851501761 B2 B2 (3) + 142 124 1.1689835085 31.8096584386 B1 B1 (2) + 143 56 1.1730139914 31.9193334548 A1 A1 (1) + 144 227 1.1764107460 32.0117638464 A2 A2 (4) + 145 185 1.1784001618 32.0658986007 B2 B2 (3) + 146 186 1.2138137088 33.0295502058 B2 B2 (3) + 147 57 1.2166402475 33.1064642357 A1 A1 (1) + 148 228 1.2221704108 33.2569476291 A2 A2 (4) + 149 125 1.2323844747 33.5348864371 B1 B1 (2) + 150 229 1.2602276046 34.2925365189 A2 A2 (4) + 151 58 1.2609781500 34.3129598976 A1 A1 (1) + 152 126 1.2774498223 34.7611768879 B1 B1 (2) + 153 127 1.2789777447 34.8027537721 B1 B1 (2) + 154 59 1.2919658319 35.1561775908 A1 A1 (1) + 155 128 1.3296425609 36.1814135108 B1 B1 (2) + 156 230 1.3518703859 36.7862633767 A2 A2 (4) + 157 129 1.3944580584 37.9451328614 B1 B1 (2) + 158 60 1.3958413371 37.9827737890 A1 A1 (1) + 159 61 1.4055894190 38.2480325826 A1 A1 (1) + 160 187 1.4069308889 38.2845358349 B2 B2 (3) + 161 188 1.4447353093 39.3132464124 B2 B2 (3) + 162 62 1.4672074496 39.9247444376 A1 A1 (1) + 163 130 1.4689252599 39.9714884328 B1 B1 (2) + 164 231 1.4703561526 40.0104250031 A2 A2 (4) + 165 189 1.4812436586 40.3066891020 B2 B2 (3) + 166 63 1.5346094357 41.7588457246 A1 A1 (1) + 167 190 1.5730244393 42.8041711160 B2 B2 (3) + 168 64 1.5766119626 42.9017925878 A1 A1 (1) + 169 65 1.6310601030 44.3834018124 A1 A1 (1) + 170 131 1.6609531364 45.1968326048 B1 B1 (2) + 171 191 1.6623816635 45.2357048029 B2 B2 (3) + 172 232 1.6661812323 45.3390963256 A2 A2 (4) + 173 66 1.6849371869 45.8494717981 A1 A1 (1) + 174 192 1.6927668629 46.0625281141 B2 B2 (3) + 175 132 1.7086985964 46.4960526224 B1 B1 (2) + 176 233 1.7305136616 47.0896707254 A2 A2 (4) + 177 193 1.7586657832 47.8557288992 B2 B2 (3) + 178 234 1.7699806290 48.1636215053 A2 A2 (4) + 179 133 1.7760213263 48.3279972369 B1 B1 (2) + 180 134 1.7982464742 48.9327742562 B1 B1 (2) + 181 67 1.8036386235 49.0795020981 A1 A1 (1) + 182 68 1.8373323393 49.9963547173 A1 A1 (1) + 183 235 1.8431512581 50.1546955483 A2 A2 (4) + 184 194 1.8530369881 50.4236999384 B2 B2 (3) + 185 135 1.8547465312 50.4702189713 B1 B1 (2) + 186 136 1.9121689643 52.0327628132 B1 B1 (2) + 187 69 1.9139379205 52.0808985595 A1 A1 (1) + 188 195 1.9401684773 52.7946682956 B2 B2 (3) + 189 70 1.9777002477 53.8159596914 A1 A1 (1) + 190 196 2.0132422397 54.7831064607 B2 B2 (3) + 191 236 2.0141018966 54.8064989137 A2 A2 (4) + 192 137 2.0813650512 56.6368224036 B1 B1 (2) + 193 71 2.1028278676 57.2208553304 A1 A1 (1) + 194 237 2.1719554676 59.1019129557 A2 A2 (4) + 195 72 2.1888752059 59.5623224432 A1 A1 (1) + 196 197 2.3005365974 62.6007833780 B2 B2 (3) + 197 138 2.3126473018 62.9303323978 B1 B1 (2) + 198 73 2.3766143304 64.6709637384 A1 A1 (1) + 199 74 2.4676643687 67.1485612405 A1 A1 (1) + 200 75 2.5004918572 68.0418426152 A1 A1 (1) + 201 198 2.5221123211 68.6301653475 B2 B2 (3) + 202 199 2.5701179192 69.9364640815 B2 B2 (3) + 203 139 2.6266041907 71.4735336739 B1 B1 (2) + 204 200 2.7532580336 74.9199599501 B2 B2 (3) + 205 140 2.7634252804 75.1966248016 B1 B1 (2) + 206 238 2.8369274102 77.1967194361 A2 A2 (4) + 207 76 2.8635804581 77.9219857432 A1 A1 (1) + 208 141 2.9342848461 79.8459499534 B1 B1 (2) + 209 77 3.0368632959 82.6372514795 A1 A1 (1) + 210 201 3.1224767970 84.9669132810 B2 B2 (3) + 211 78 3.1419775149 85.4975547922 A1 A1 (1) + 212 79 3.2830428901 89.3361387998 A1 A1 (1) + 213 142 3.2891495545 89.5023095882 B1 B1 (2) + 214 143 3.5841402747 97.5294151748 B1 B1 (2) + 215 80 3.5966344204 97.8693981619 A1 A1 (1) + 216 202 3.5994088855 97.9448951962 B2 B2 (3) + 217 239 3.6072473996 98.1581920082 A2 A2 (4) + 218 203 3.6177851646 98.4449391719 B2 B2 (3) + 219 240 3.6410057467 99.0768033343 A2 A2 (4) + 220 144 3.6705812655 99.8815941166 B1 B1 (2) + 221 204 3.6787596691 100.1041397934 B2 B2 (3) + 222 81 3.6910663395 100.4390213180 A1 A1 (1) + 223 145 3.7229219966 101.3058578183 B1 B1 (2) + 224 241 3.7337399599 101.6002295643 A2 A2 (4) + 225 82 3.7352434407 101.6411413560 A1 A1 (1) + 226 146 3.7874609720 103.0620526208 B1 B1 (2) + 227 83 3.7907638479 103.1519284450 A1 A1 (1) + 228 242 3.8123235769 103.7385984949 A2 A2 (4) + 229 205 3.8168287714 103.8611910699 B2 B2 (3) + 230 84 3.8606781395 105.0543930369 A1 A1 (1) + 231 206 3.8736067379 105.4061980854 B2 B2 (3) + 232 85 4.0857808043 111.1797479538 A1 A1 (1) + 233 147 4.1525406039 112.9963744573 B1 B1 (2) + 234 86 4.1528920481 113.0059377391 A1 A1 (1) + 235 207 4.1579569044 113.1437594860 B2 B2 (3) + 236 148 4.2681638238 116.1426422225 B1 B1 (2) + 237 243 4.3087790637 117.2478390885 A2 A2 (4) + 238 87 4.3103585872 117.2908201081 A1 A1 (1) + 239 208 4.4502845466 121.0983990379 B2 B2 (3) + 240 88 4.5166175248 122.9034111389 A1 A1 (1) + 241 89 4.8073976353 130.8159402107 A1 A1 (1) + 242 209 4.8512268252 132.0085931011 B2 B2 (3) + 243 149 4.9423787585 134.4889633049 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 227.91/ 37.18 seconds. +--executable xvscf finished with status 0 in 37.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11406846 AO integrals were read. + 7976542 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 22306275 AO integrals were read. + 16716336 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 43243472 AO integrals were read. + 32321376 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 32303210 AO integrals were read. + 25589760 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5239333 1 114 0.7229702 2 + 2 -1.4878896 1 115 0.7593919 2 + 3 -0.8486649 1 116 0.8892025 2 + 4 -0.8004290 1 117 0.9719927 2 + 5 -0.7118933 1 118 1.0546886 2 + 6 -0.6482063 1 119 1.0910673 2 + 7 -0.6254375 1 120 1.1689835 2 + 8 -0.6012697 1 121 1.2323845 2 + 9 -0.3561698 1 122 1.2774498 2 + 10 -1.5238886 2 123 1.2789777 2 + 11 -0.8249367 2 124 1.3296426 2 + 12 -0.6571291 2 125 1.3944581 2 + 13 -0.6484155 2 126 1.4689253 2 + 14 -0.5978591 2 127 1.6609531 2 + 15 -0.4355409 2 128 1.7086986 2 + 16 -1.4877716 3 129 1.7760213 2 + 17 -0.7982571 3 130 1.7982465 2 + 18 -0.6604014 3 131 1.8547465 2 + 19 -0.6266129 3 132 1.9121690 2 + 20 -0.6109721 3 133 2.0813651 2 + 21 -0.3334176 3 134 2.3126473 2 + 22 -0.6639193 4 135 2.6266042 2 + 23 -0.6168789 4 136 2.7634253 2 + 24 -0.4323448 4 137 2.9342848 2 + 25 0.0001149 1 138 3.2891496 2 + 26 0.0257313 1 139 3.5841403 2 + 27 0.0352993 1 140 3.6705813 2 + 28 0.0841602 1 141 3.7229220 2 + 29 0.0878380 1 142 3.7874610 2 + 30 0.0970526 1 143 4.1525406 2 + 31 0.1364116 1 144 4.2681638 2 + 32 0.1443447 1 145 4.9423788 2 + 33 0.1479472 1 146 0.0298802 3 + 34 0.1627026 1 147 0.0796831 3 + 35 0.1788958 1 148 0.1098388 3 + 36 0.1988915 1 149 0.1227087 3 + 37 0.2300813 1 150 0.1431409 3 + 38 0.2648724 1 151 0.1536435 3 + 39 0.2680814 1 152 0.1639810 3 + 40 0.3220566 1 153 0.2210262 3 + 41 0.3317410 1 154 0.2519628 3 + 42 0.3395088 1 155 0.3083653 3 + 43 0.3774743 1 156 0.3377040 3 + 44 0.4056313 1 157 0.3443641 3 + 45 0.4257173 1 158 0.4377924 3 + 46 0.4629401 1 159 0.4907795 3 + 47 0.4877585 1 160 0.5266704 3 + 48 0.5158989 1 161 0.5561780 3 + 49 0.5600212 1 162 0.6118755 3 + 50 0.6299495 1 163 0.7053380 3 + 51 0.6457054 1 164 0.7565773 3 + 52 0.7086373 1 165 0.8070849 3 + 53 0.7245624 1 166 0.9001423 3 + 54 0.7592032 1 167 0.9810201 3 + 55 0.8103181 1 168 1.0383898 3 + 56 0.9074844 1 169 1.0784630 3 + 57 0.9210832 1 170 1.1680828 3 + 58 0.9540655 1 171 1.1784002 3 + 59 1.0303073 1 172 1.2138137 3 + 60 1.0523647 1 173 1.4069309 3 + 61 1.1348867 1 174 1.4447353 3 + 62 1.1730140 1 175 1.4812437 3 + 63 1.2166402 1 176 1.5730244 3 + 64 1.2609781 1 177 1.6623817 3 + 65 1.2919658 1 178 1.6927669 3 + 66 1.3958413 1 179 1.7586658 3 + 67 1.4055894 1 180 1.8530370 3 + 68 1.4672074 1 181 1.9401685 3 + 69 1.5346094 1 182 2.0132422 3 + 70 1.5766120 1 183 2.3005366 3 + 71 1.6310601 1 184 2.5221123 3 + 72 1.6849372 1 185 2.5701179 3 + 73 1.8036386 1 186 2.7532580 3 + 74 1.8373323 1 187 3.1224768 3 + 75 1.9139379 1 188 3.5994089 3 + 76 1.9777002 1 189 3.6177852 3 + 77 2.1028279 1 190 3.6787597 3 + 78 2.1888752 1 191 3.8168288 3 + 79 2.3766143 1 192 3.8736067 3 + 80 2.4676644 1 193 4.1579569 3 + 81 2.5004919 1 194 4.4502845 3 + 82 2.8635805 1 195 4.8512268 3 + 83 3.0368633 1 196 0.0878142 4 + 84 3.1419775 1 197 0.1128993 4 + 85 3.2830429 1 198 0.1485014 4 + 86 3.5966344 1 199 0.1897467 4 + 87 3.6910663 1 200 0.2143289 4 + 88 3.7352434 1 201 0.3546269 4 + 89 3.7907638 1 202 0.3740561 4 + 90 3.8606781 1 203 0.4281573 4 + 91 4.0857808 1 204 0.5174138 4 + 92 4.1528920 1 205 0.5471567 4 + 93 4.3103586 1 206 0.7184021 4 + 94 4.5166175 1 207 0.7834734 4 + 95 4.8073976 1 208 0.9438692 4 + 96 0.0293829 2 209 1.1189576 4 + 97 0.0883234 2 210 1.1764107 4 + 98 0.1043795 2 211 1.2221704 4 + 99 0.1250085 2 212 1.2602276 4 + 100 0.1386950 2 213 1.3518704 4 + 101 0.1545043 2 214 1.4703562 4 + 102 0.1628775 2 215 1.6661812 4 + 103 0.1910226 2 216 1.7305137 4 + 104 0.2687529 2 217 1.7699806 4 + 105 0.3149389 2 218 1.8431513 4 + 106 0.3325984 2 219 2.0141019 4 + 107 0.3701855 2 220 2.1719555 4 + 108 0.4274015 2 221 2.8369274 4 + 109 0.4403852 2 222 3.6072474 4 + 110 0.4899047 2 223 3.6410057 4 + 111 0.5866568 2 224 3.7337400 4 + 112 0.6101286 2 225 3.8123236 4 + 113 0.6713177 2 226 4.3087791 4 +------------------------------------------------------------------------ + -1.5239332974303643 -1.4878895874923497 -0.84866490199149869 -0.80042899423846625 -0.71189330876619528 -0.64820628721450868 -0.62543745195382083 -0.60126965282091982 -0.35616978872004129 -1.5238886065619663 -0.82493673147796054 -0.65712905811815125 -0.64841547888594164 -0.59785907702846786 -0.43554085972668666 -1.4877716228333129 -0.79825707245751942 -0.66040141441530675 -0.62661287618693473 -0.61097205473341420 -0.33341763418870413 -0.66391925626173887 -0.61687892279162648 -0.43234477701492030 1.1487371008029759E-004 2.5731307885444601E-002 3.5299298474648869E-002 8.4160159838967755E-002 8.7838032328251839E-002 9.7052596684188988E-002 0.13641158821588328 0.14434474462093702 0.14794718697642090 0.16270260692082597 0.17889582348931565 0.19889153491978026 0.23008133692251378 0.26487241088251257 0.26808141813352959 0.32205663544961055 0.33174097213411124 0.33950876818126313 0.37747433911838146 0.40563127476736471 0.42571730720295720 0.46294007410604443 0.48775847380365328 0.51589887968931503 0.56002122127436782 0.62994951373977504 0.64570535333617962 0.70863730822051563 0.72456242448382169 0.75920322761586134 0.81031806469989531 0.90748440539106323 0.92108324970811206 0.95406554202722482 1.0303073060693504 1.0523646555832300 1.1348866617015332 1.1730139914442641 1.2166402475424705 1.2609781499615305 1.2919658318742644 1.3958413370868075 1.4055894189707612 1.4672074495720808 1.5346094357176785 1.5766119626153212 1.6310601030457452 1.6849371869161998 1.8036386234635930 1.8373323392785255 1.9139379205369766 1.9777002477360750 2.1028278676324828 2.1888752059264784 2.3766143303973211 2.4676643687481086 2.5004918572117334 2.8635804581401603 3.0368632959499768 3.1419775149027394 3.2830428900519797 3.5966344203549516 3.6910663394655243 3.7352434406544921 3.7907638479325207 3.8606781394604450 4.0857808042847266 4.1528920480780815 4.3103585872135186 4.5166175248135989 4.8073976353108172 2.9382922971618056E-002 8.8323426786710291E-002 0.10437945344629457 0.12500849748107859 0.13869497283502399 0.15450432685008525 0.16287750594967332 0.19102256446497851 0.26875289919269529 0.31493886986485659 0.33259844137863126 0.37018553288759959 0.42740153286898358 0.44038519705385371 0.48990470932582275 0.58665677109902226 0.61012858266502634 0.67131774527305732 0.72297022676887623 0.75939187517881968 0.88920254269617260 0.97199272336467968 1.0546885792228387 1.0910672643211243 1.1689835085202436 1.2323844746919987 1.2774498222649580 1.2789777447376316 1.3296425609421514 1.3944580583645574 1.4689252598879474 1.6609531364302939 1.7086985964246491 1.7760213263135638 1.7982464741644963 1.8547465312356541 1.9121689643018798 2.0813650512017912 2.3126473017829223 2.6266041907279920 2.7634252803764201 2.9342848461483513 3.2891495545292675 3.5841402747196023 3.6705812655063332 3.7229219966189495 3.7874609719692716 4.1525406039191370 4.2681638237649091 4.9423787584748116 2.9880174630320607E-002 7.9683110712825508E-002 0.10983875823971005 0.12270868252263234 0.14314088002489259 0.15364346152527847 0.16398096847453239 0.22102620566367318 0.25196281098358764 0.30836532058521443 0.33770395331024822 0.34436409024167702 0.43779237961422862 0.49077946760201585 0.52667043607325847 0.55617804706814067 0.61187548463774055 0.70533800614525777 0.75657733345044675 0.80708488374849741 0.90014232647304038 0.98102013012420330 1.0383897771496702 1.0784630450912649 1.1680828463916111 1.1784001617743329 1.2138137087799676 1.4069308888909715 1.4447353092841713 1.4812436585627757 1.5730244393234394 1.6623816635086861 1.6927668629337880 1.7586657832045012 1.8530369881311102 1.9401684772703156 2.0132422396703906 2.3005365974141352 2.5221123211083221 2.5701179191617274 2.7532580335502743 3.1224767970083502 3.5994088854809325 3.6177851645680734 3.6787596691408537 3.8168287713694218 3.8736067378860826 4.1579569043871958 4.4502845466450429 4.8512268252064485 8.7814222925152452E-002 0.11289925621734059 0.14850144357161663 0.18974666543434343 0.21432885210585026 0.35462691004587882 0.37405605840909767 0.42815726351942252 0.51741380980596718 0.54715666958175102 0.71840208236932412 0.78347337439609110 0.94386917694549644 1.1189576438847677 1.1764107460419062 1.2221704108261731 1.2602276045598357 1.3518703858600081 1.4703561526038293 1.6661812322836316 1.7305136616242631 1.7699806289651279 1.8431512580967011 2.0141018965518676 2.1719554675674639 2.8369274101687765 3.6072473995634016 3.6410057466709347 3.7337399598820524 3.8123235768655306 4.3087790637109267 + @CHECKOUT-I, Total execution time (CPU/WALL): 172.99/ 33.87 seconds. +--executable xvtran finished with status 0 in 33.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52761154 + PPPH 24957756 + PPHH 2954712 + PHPH 1551549 + PHHH 367200 + HHHH 11643 + + TOTAL 82604014 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.224281824048 a.u. + E2(AA) = -0.295874359038 a.u. + E2(AB) = -1.301778683092 a.u. + E2(TOT) = -1.893527401168 a.u. + Total MP2 energy = -1715.117809225216 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 197 197]-0.07332 [ 21 21 152 152]-0.06388 [ 24 21 197 152]-0.05808 +[ 21 24 152 197]-0.05808 [ 24 15 197 99] 0.04720 [ 15 24 99 197] 0.04720 +[ 21 15 152 99] 0.04184 [ 15 21 99 152] 0.04184 [ 21 9 152 33] 0.04012 +[ 9 21 33 152] 0.04012 [ 15 15 99 99]-0.03912 [ 24 9 197 33] 0.03826 +[ 9 24 33 197] 0.03826 [ 24 24 197 196]-0.03454 [ 24 24 196 197]-0.03454 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5904576 symmetry allowed elements): 0.7172674919. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 16.51/ 8.70 seconds. +--executable xintprc finished with status 0 in 8.80 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.893527401168 a.u. + The total correlation energy is -1.455250355571 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10666627E+00. + Largest element of DIIS residual : 0.10666627E+00. + The total correlation energy is -1.861187959846 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.15235903E+00. + Largest element of DIIS residual : -0.36743067E-01. + The total correlation energy is -1.689358190469 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.39349675E-01. + Largest element of DIIS residual : -0.12867948E-01. + The total correlation energy is -1.687820310587 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12906285E-01. + Largest element of DIIS residual : -0.77941916E-02. + The total correlation energy is -1.713639801703 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.46782201E-02. + Largest element of DIIS residual : -0.40355992E-02. + The total correlation energy is -1.714247541826 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.33368789E-02. + Largest element of DIIS residual : -0.20679238E-02. + The total correlation energy is -1.713526621131 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.21594253E-02. + Largest element of DIIS residual : 0.11650498E-02. + The total correlation energy is -1.714467760727 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.10769846E-02. + Largest element of DIIS residual : 0.66649576E-03. + The total correlation energy is -1.714697973112 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.54693031E-03. + Largest element of DIIS residual : 0.42477643E-03. + The total correlation energy is -1.714417525311 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.38278577E-03. + Largest element of DIIS residual : 0.29479759E-03. + The total correlation energy is -1.714496687307 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.21490158E-03. + Largest element of DIIS residual : 0.19744359E-03. + The total correlation energy is -1.714493124025 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.16774210E-03. + Largest element of DIIS residual : 0.12333489E-03. + The total correlation energy is -1.714446491212 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.10019202E-03. + Largest element of DIIS residual : 0.74643585E-04. + The total correlation energy is -1.714489111020 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.66203086E-04. + Largest element of DIIS residual : 0.32890902E-04. + The total correlation energy is -1.714482983896 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.40202735E-04. + Largest element of DIIS residual : -0.40570865E-04. + The total correlation energy is -1.714468759078 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.30224273E-04. + Largest element of DIIS residual : -0.30100845E-04. + The total correlation energy is -1.714480509087 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.38259129E-04. + Largest element of DIIS residual : -0.30919679E-04. + The total correlation energy is -1.714474488693 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22556895E-04. + Largest element of DIIS residual : -0.24128941E-04. + The total correlation energy is -1.714474685522 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.23888442E-04. + Largest element of DIIS residual : -0.16588694E-04. + The total correlation energy is -1.714475020420 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.17580678E-04. + Largest element of DIIS residual : -0.11915493E-04. + The total correlation energy is -1.714472471998 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11687099E-04. + Largest element of DIIS residual : -0.84388641E-05. + The total correlation energy is -1.714470826445 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.62511603E-05. + Largest element of DIIS residual : -0.48345426E-05. + The total correlation energy is -1.714471984459 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.49735245E-05. + Largest element of DIIS residual : -0.18711341E-05. + The total correlation energy is -1.714470838810 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.23806728E-05. + Largest element of DIIS residual : 0.18481418E-05. + The total correlation energy is -1.714471991323 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.10197033E-05. + Largest element of DIIS residual : -0.98199304E-06. + The total correlation energy is -1.714471905853 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11352820E-05. + Largest element of DIIS residual : 0.72142232E-06. + The total correlation energy is -1.714471844747 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.66075499E-06. + Largest element of DIIS residual : 0.49507185E-06. + The total correlation energy is -1.714472104160 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.59172845E-06. + Largest element of DIIS residual : 0.70340761E-06. + The total correlation energy is -1.714472261165 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.56362131E-06. + Largest element of DIIS residual : 0.47473446E-06. + The total correlation energy is -1.714472222527 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.47574208E-06. + Largest element of DIIS residual : 0.40359683E-06. + The total correlation energy is -1.714472408881 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.24570984E-06. + Largest element of DIIS residual : 0.28983988E-06. + The total correlation energy is -1.714472353021 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.31162662E-06. + Largest element of DIIS residual : 0.25463043E-06. + The total correlation energy is -1.714472336089 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.20637512E-06. + Largest element of DIIS residual : 0.12822330E-06. + The total correlation energy is -1.714472361234 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.11982474E-06. + Largest element of DIIS residual : 0.75340388E-07. + The total correlation energy is -1.714472359479 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.67987840E-07. + Largest element of DIIS residual : 0.65585715E-07. + Amplitude equations converged in 35iterations. + The total correlation energy is -1.714472348414 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 8 41 ]-0.10298 [ 15 99 ] 0.09207 [ 24 197 ]-0.06066 +[ 8 37 ] 0.06024 [ 21 152 ]-0.05391 [ 15 98 ]-0.04953 +[ 22 197 ]-0.04904 [ 8 40 ] 0.04699 [ 9 25 ] 0.04665 +[ 8 39 ] 0.04563 [ 8 44 ]-0.04407 [ 9 33 ] 0.04218 +[ 12 99 ] 0.04203 [ 15 97 ] 0.04172 [ 19 152 ]-0.03876 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1332 symmetry allowed elements): 0.3035345007. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 197 197]-0.05315 [ 21 21 152 152]-0.04261 [ 24 21 197 152]-0.03180 +[ 21 24 152 197]-0.03180 [ 15 15 99 99]-0.03170 [ 24 15 197 99] 0.02955 +[ 15 24 99 197] 0.02955 [ 24 8 197 41] 0.02620 [ 8 24 41 197] 0.02620 +[ 24 24 197 196]-0.02529 [ 24 24 196 197]-0.02529 [ 21 9 152 33] 0.02491 +[ 9 21 33 152] 0.02491 [ 9 9 25 25]-0.02483 [ 9 9 33 33]-0.02477 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5904576 symmetry allowed elements): 0.6944267984. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.893527401168 -1715.117809225216 DIIS + 1 -1.455250355571 -1714.679532179619 DIIS + 2 -1.861187959846 -1715.085469783895 DIIS + 3 -1.689358190469 -1714.913640014517 DIIS + 4 -1.687820310587 -1714.912102134635 DIIS + 5 -1.713639801703 -1714.937921625752 DIIS + 6 -1.714247541826 -1714.938529365874 DIIS + 7 -1.713526621131 -1714.937808445179 DIIS + 8 -1.714467760727 -1714.938749584775 DIIS + 9 -1.714697973112 -1714.938979797160 DIIS + 10 -1.714417525311 -1714.938699349359 DIIS + 11 -1.714496687307 -1714.938778511355 DIIS + 12 -1.714493124025 -1714.938774948073 DIIS + 13 -1.714446491212 -1714.938728315260 DIIS + 14 -1.714489111020 -1714.938770935068 DIIS + 15 -1.714482983896 -1714.938764807944 DIIS + 16 -1.714468759078 -1714.938750583126 DIIS + 17 -1.714480509087 -1714.938762333136 DIIS + 18 -1.714474488693 -1714.938756312741 DIIS + 19 -1.714474685522 -1714.938756509570 DIIS + 20 -1.714475020420 -1714.938756844468 DIIS + 21 -1.714472471998 -1714.938754296046 DIIS + 22 -1.714470826445 -1714.938752650494 DIIS + 23 -1.714471984459 -1714.938753808507 DIIS + 24 -1.714470838810 -1714.938752662858 DIIS + 25 -1.714471991323 -1714.938753815372 DIIS + 26 -1.714471905853 -1714.938753729902 DIIS + 27 -1.714471844747 -1714.938753668796 DIIS + 28 -1.714472104160 -1714.938753928208 DIIS + 29 -1.714472261165 -1714.938754085213 DIIS + 30 -1.714472222527 -1714.938754046575 DIIS + 31 -1.714472408881 -1714.938754232929 DIIS + 32 -1.714472353021 -1714.938754177069 DIIS + 33 -1.714472336089 -1714.938754160137 DIIS + 34 -1.714472361234 -1714.938754185282 DIIS + 35 -1.714472348414 -1714.938754172462 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.938754172462 + E(CCSD + T(CCSD)) = -1715.094620725479 + E(CCSD(T)) = -1715.054721973650 + @CHECKOUT-I, Total execution time (CPU/WALL): 65702.93/ 2102.18 seconds. +--executable xvcc finished with status 0 in 2102.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.87566165E-01. + Largest element of DIIS residual : 0.87566165E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.92301852E-01. + Largest element of DIIS residual : -0.89550499E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.17455806E-01. + Largest element of DIIS residual : -0.10363691E-01. + Convergence information after 4 iterations: + Largest element of residual vector : -0.78484477E-02. + Largest element of DIIS residual : -0.50452042E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.74008843E-02. + Largest element of DIIS residual : -0.60766046E-02. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47627865E-02. + Largest element of DIIS residual : -0.36088767E-02. + Convergence information after 7 iterations: + Largest element of residual vector : -0.42254789E-02. + Largest element of DIIS residual : -0.25040624E-02. + Convergence information after 8 iterations: + Largest element of residual vector : -0.24666672E-02. + Largest element of DIIS residual : -0.16968538E-02. + Convergence information after 9 iterations: + Largest element of residual vector : -0.14786695E-02. + Largest element of DIIS residual : -0.78618406E-03. + Convergence information after 10 iterations: + Largest element of residual vector : -0.84038636E-03. + Largest element of DIIS residual : 0.38565932E-03. + Convergence information after 11 iterations: + Largest element of residual vector : -0.38999609E-03. + Largest element of DIIS residual : 0.26910766E-03. + Convergence information after 12 iterations: + Largest element of residual vector : 0.23098426E-03. + Largest element of DIIS residual : 0.16409378E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14815441E-03. + Largest element of DIIS residual : -0.10091484E-03. + Convergence information after 14 iterations: + Largest element of residual vector : 0.89139166E-04. + Largest element of DIIS residual : 0.69762529E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.89651988E-04. + Largest element of DIIS residual : -0.74699070E-04. + Convergence information after 16 iterations: + Largest element of residual vector : -0.67704610E-04. + Largest element of DIIS residual : -0.63809163E-04. + Convergence information after 17 iterations: + Largest element of residual vector : -0.62239721E-04. + Largest element of DIIS residual : -0.52863370E-04. + Convergence information after 18 iterations: + Largest element of residual vector : -0.53068459E-04. + Largest element of DIIS residual : -0.44664888E-04. + Convergence information after 19 iterations: + Largest element of residual vector : -0.38668631E-04. + Largest element of DIIS residual : -0.29454586E-04. + Convergence information after 20 iterations: + Largest element of residual vector : -0.32183493E-04. + Largest element of DIIS residual : -0.22456083E-04. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17965236E-04. + Largest element of DIIS residual : -0.98259681E-05. + Convergence information after 22 iterations: + Largest element of residual vector : -0.13013174E-04. + Largest element of DIIS residual : -0.52154883E-05. + Convergence information after 23 iterations: + Largest element of residual vector : -0.46141881E-05. + Largest element of DIIS residual : 0.31747466E-05. + Convergence information after 24 iterations: + Largest element of residual vector : -0.30828642E-05. + Largest element of DIIS residual : 0.23296822E-05. + Convergence information after 25 iterations: + Largest element of residual vector : -0.24037197E-05. + Largest element of DIIS residual : -0.19902156E-05. + Convergence information after 26 iterations: + Largest element of residual vector : -0.14870512E-05. + Largest element of DIIS residual : -0.11326448E-05. + Convergence information after 27 iterations: + Largest element of residual vector : -0.15316713E-05. + Largest element of DIIS residual : -0.13625270E-05. + Convergence information after 28 iterations: + Largest element of residual vector : -0.11110518E-05. + Largest element of DIIS residual : -0.10363000E-05. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10592904E-05. + Largest element of DIIS residual : -0.82502723E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.76095832E-06. + Largest element of DIIS residual : -0.63523019E-06. + Convergence information after 31 iterations: + Largest element of residual vector : -0.61877193E-06. + Largest element of DIIS residual : -0.40478454E-06. + Convergence information after 32 iterations: + Largest element of residual vector : -0.45827653E-06. + Largest element of DIIS residual : -0.30447180E-06. + Convergence information after 33 iterations: + Largest element of residual vector : -0.22987439E-06. + Largest element of DIIS residual : -0.14767133E-06. + Convergence information after 34 iterations: + Largest element of residual vector : -0.18480760E-06. + Largest element of DIIS residual : -0.11094020E-06. + Convergence information after 35 iterations: + Largest element of residual vector : -0.79088446E-07. + Largest element of DIIS residual : -0.70434224E-07. + Amplitude equations converged in 35 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4604.12/ 183.56 seconds. +--executable xlambda finished with status 0 in 183.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 89 + 2 60 + 3 60 + 4 34 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2408117 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 18 MB of main memory. + Initialization and symmetry analysis required 0.023 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.224281824048148 0.0000000000D+00 + + + calling reload -8946494853942 -8946494854185 -8946494786633 -8946494727584 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000341 + E(SCF)= -1713.224281824048148 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3293342706 -7111.1327085045 A1 A1 (1) + 2 2 -31.8945048165 -867.8935989150 A1 A1 (1) + 3 90 -27.3862019673 -745.2164416027 B1 B1 (2) + 4 150 -27.3740744475 -744.8864350100 B2 B2 (3) + 5 3 -27.3625648134 -744.5732419458 A1 A1 (1) + 6 91 -20.6908883469 -563.0276956928 E B1 (2) + 7 4 -20.6908874253 -563.0276706149 E A1 (1) + 8 151 -20.6561299379 -562.0818713001 E B2 (3) + 9 5 -20.6561296624 -562.0818638026 E A1 (1) + 10 92 -11.4098551439 -310.4779428586 E B1 (2) + 11 6 -11.4098519775 -310.4778566958 E A1 (1) + 12 7 -11.3872802829 -309.8636496614 E A1 (1) + 13 152 -11.3872793029 -309.8636229953 E B2 (3) + 14 8 -4.0852994018 -111.1666483269 A1 A1 (1) + 15 93 -2.6802618128 -72.9336318002 B1 B1 (2) + 16 153 -2.6716466509 -72.6992013271 B2 B2 (3) + 17 9 -2.6524356161 -72.1764424941 A1 A1 (1) + 18 10 -1.5239332974 -41.4683332324 A1 A1 (1) + 19 94 -1.5238886066 -41.4671171320 B1 B1 (2) + 20 11 -1.4878895875 -40.4875340221 A1 A1 (1) + 21 154 -1.4877716228 -40.4843240406 B2 B2 (3) + 22 12 -0.8486649020 -23.0933460262 A1 A1 (1) + 23 95 -0.8249367315 -22.4476696810 B1 B1 (2) + 24 13 -0.8004289942 -21.7807802467 A1 A1 (1) + 25 155 -0.7982570725 -21.7216792504 B2 B2 (3) + 26 14 -0.7118933088 -19.3716017647 A1 A1 (1) + 27 210 -0.6639192563 -18.0661614288 A2 A2 (4) + 28 156 -0.6604014144 -17.9704360856 B2 B2 (3) + 29 96 -0.6571290581 -17.8813907437 B1 B1 (2) + 30 97 -0.6484154789 -17.6442821985 B1 B1 (2) + 31 15 -0.6482062872 -17.6385898037 A1 A1 (1) + 32 157 -0.6266128762 -17.0510032173 B2 B2 (3) + 33 16 -0.6254374520 -17.0190182978 A1 A1 (1) + 34 211 -0.6168789228 -16.7861288795 A2 A2 (4) + 35 158 -0.6109720547 -16.6253948280 B2 B2 (3) + 36 17 -0.6012696528 -16.3613790497 A1 A1 (1) + 37 98 -0.5978590770 -16.2685725642 B1 B1 (2) + 38 99 -0.4355408597 -11.8516693204 B1 B1 (2) + 39 212 -0.4323447770 -11.7646994883 A2 A2 (4) + 40 18 -0.3561697887 -9.6918726764 A1 A1 (1) + 41 159 -0.3334176342 -9.0727550762 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0001148737 0.0031258726 A1 A1 (1) + 43 20 0.0257313079 0.7001844843 A1 A1 (1) + 44 100 0.0293829230 0.7995499824 B1 B1 (2) + 45 160 0.0298801746 0.8130808879 B2 B2 (3) + 46 21 0.0352992985 0.9605427445 A1 A1 (1) + 47 161 0.0796831107 2.1682876761 B2 B2 (3) + 48 22 0.0841601598 2.2901143764 A1 A1 (1) + 49 213 0.0878142229 2.3895464880 A2 A2 (4) + 50 23 0.0878380323 2.3901943748 A1 A1 (1) + 51 101 0.0883234268 2.4034026295 B1 B1 (2) + 52 24 0.0970525967 2.6409354183 A1 A1 (1) + 53 102 0.1043794534 2.8403093268 B1 B1 (2) + 54 162 0.1098387582 2.9888645626 B2 B2 (3) + 55 214 0.1128992562 3.0721449465 A2 A2 (4) + 56 163 0.1227086825 3.3390730066 B2 B2 (3) + 57 103 0.1250084975 3.4016541532 B1 B1 (2) + 58 25 0.1364115882 3.7119480271 A1 A1 (1) + 59 104 0.1386949728 3.7740820815 B1 B1 (2) + 60 164 0.1431408800 3.8950613666 B2 B2 (3) + 61 26 0.1443447446 3.9278201877 A1 A1 (1) + 62 27 0.1479471870 4.0258476278 A1 A1 (1) + 63 215 0.1485014436 4.0409297165 A2 A2 (4) + 64 165 0.1536434615 4.1808511385 B2 B2 (3) + 65 105 0.1545043269 4.2042764749 B1 B1 (2) + 66 28 0.1627026069 4.4273630171 A1 A1 (1) + 67 106 0.1628775059 4.4321222616 B1 B1 (2) + 68 166 0.1639809685 4.4621490035 B2 B2 (3) + 69 29 0.1788958235 4.8680028416 A1 A1 (1) + 70 216 0.1897466654 5.1632692620 A2 A2 (4) + 71 107 0.1910225645 5.1979882397 B1 B1 (2) + 72 30 0.1988915349 5.4121138117 A1 A1 (1) + 73 217 0.2143288521 5.8321845683 A2 A2 (4) + 74 167 0.2210262057 6.0144288238 B2 B2 (3) + 75 31 0.2300813369 6.2608314722 A1 A1 (1) + 76 168 0.2519628110 6.8562566522 B2 B2 (3) + 77 32 0.2648724109 7.2075447246 A1 A1 (1) + 78 33 0.2680814181 7.2948662512 A1 A1 (1) + 79 108 0.2687528992 7.3131381798 B1 B1 (2) + 80 169 0.3083653206 8.3910469657 B2 B2 (3) + 81 109 0.3149388699 8.5699223355 B1 B1 (2) + 82 34 0.3220566354 8.7636065837 A1 A1 (1) + 83 35 0.3317409721 9.0271307822 A1 A1 (1) + 84 110 0.3325984414 9.0504637066 B1 B1 (2) + 85 170 0.3377039533 9.1893917492 B2 B2 (3) + 86 36 0.3395087682 9.2385032586 A1 A1 (1) + 87 171 0.3443640902 9.3706232888 B2 B2 (3) + 88 218 0.3546269100 9.6498888132 A2 A2 (4) + 89 111 0.3701855329 10.0732604645 B1 B1 (2) + 90 219 0.3740560584 10.1785828185 A2 A2 (4) + 91 37 0.3774743391 10.2715989654 A1 A1 (1) + 92 38 0.4056312748 11.0377881367 A1 A1 (1) + 93 39 0.4257173072 11.5843568663 A1 A1 (1) + 94 112 0.4274015329 11.6301869766 B1 B1 (2) + 95 220 0.4281572635 11.6507514531 A2 A2 (4) + 96 172 0.4377923796 11.9129362913 B2 B2 (3) + 97 113 0.4403851971 11.9834904407 B1 B1 (2) + 98 40 0.4629400741 12.5972398477 A1 A1 (1) + 99 41 0.4877584738 13.2725828373 A1 A1 (1) + 100 114 0.4899047093 13.3309848749 B1 B1 (2) + 101 173 0.4907794676 13.3547882578 B2 B2 (3) + 102 42 0.5158988797 14.0383222109 A1 A1 (1) + 103 221 0.5174138098 14.0795455551 A2 A2 (4) + 104 174 0.5266704361 14.3314311614 B2 B2 (3) + 105 222 0.5471566696 14.8888899159 A2 A2 (4) + 106 175 0.5561780471 15.1343740774 B2 B2 (3) + 107 43 0.5600212213 15.2389521642 A1 A1 (1) + 108 115 0.5866567711 15.9637423226 B1 B1 (2) + 109 116 0.6101285827 16.6024427862 B1 B1 (2) + 110 176 0.6118754846 16.6499784055 B2 B2 (3) + 111 44 0.6299495137 17.1417977410 A1 A1 (1) + 112 45 0.6457053533 17.5705359331 A1 A1 (1) + 113 117 0.6713177453 18.2674845498 B1 B1 (2) + 114 177 0.7053380061 19.1932229118 B2 B2 (3) + 115 46 0.7086373082 19.2830014855 A1 A1 (1) + 116 223 0.7184020824 19.5487144987 A2 A2 (4) + 117 118 0.7229702268 19.6730200274 B1 B1 (2) + 118 47 0.7245624245 19.7163459299 A1 A1 (1) + 119 178 0.7565773335 20.5875158923 B2 B2 (3) + 120 48 0.7592032276 20.6589701052 A1 A1 (1) + 121 119 0.7593918752 20.6641034663 B1 B1 (2) + 122 224 0.7834733744 21.3193943744 A2 A2 (4) + 123 179 0.8070848837 21.9618962080 B2 B2 (3) + 124 49 0.8103180647 22.0498755345 A1 A1 (1) + 125 120 0.8892025427 24.1964313096 B1 B1 (2) + 126 180 0.9001423265 24.4941179602 B2 B2 (3) + 127 50 0.9074844054 24.6939060846 A1 A1 (1) + 128 51 0.9210832497 25.0639494511 A1 A1 (1) + 129 225 0.9438691769 25.6839860533 A2 A2 (4) + 130 52 0.9540655420 25.9614432528 A1 A1 (1) + 131 121 0.9719927234 26.4492666575 B1 B1 (2) + 132 181 0.9810201301 26.6949148839 B2 B2 (3) + 133 53 1.0303073061 28.0360871253 A1 A1 (1) + 134 182 1.0383897771 28.2560223447 B2 B2 (3) + 135 54 1.0523646556 28.6362981197 A1 A1 (1) + 136 122 1.0546885792 28.6995352968 B1 B1 (2) + 137 183 1.0784630451 29.3464714027 B2 B2 (3) + 138 123 1.0910672643 29.6894496446 B1 B1 (2) + 139 226 1.1189576439 30.4483854561 A2 A2 (4) + 140 55 1.1348866617 30.8818360671 A1 A1 (1) + 141 184 1.1680828464 31.7851501761 B2 B2 (3) + 142 124 1.1689835085 31.8096584386 B1 B1 (2) + 143 56 1.1730139914 31.9193334548 A1 A1 (1) + 144 227 1.1764107460 32.0117638464 A2 A2 (4) + 145 185 1.1784001618 32.0658986007 B2 B2 (3) + 146 186 1.2138137088 33.0295502058 B2 B2 (3) + 147 57 1.2166402475 33.1064642357 A1 A1 (1) + 148 228 1.2221704108 33.2569476291 A2 A2 (4) + 149 125 1.2323844747 33.5348864371 B1 B1 (2) + 150 229 1.2602276046 34.2925365189 A2 A2 (4) + 151 58 1.2609781500 34.3129598976 A1 A1 (1) + 152 126 1.2774498223 34.7611768879 B1 B1 (2) + 153 127 1.2789777447 34.8027537721 B1 B1 (2) + 154 59 1.2919658319 35.1561775908 A1 A1 (1) + 155 128 1.3296425609 36.1814135108 B1 B1 (2) + 156 230 1.3518703859 36.7862633767 A2 A2 (4) + 157 129 1.3944580584 37.9451328614 B1 B1 (2) + 158 60 1.3958413371 37.9827737890 A1 A1 (1) + 159 61 1.4055894190 38.2480325826 A1 A1 (1) + 160 187 1.4069308889 38.2845358349 B2 B2 (3) + 161 188 1.4447353093 39.3132464124 B2 B2 (3) + 162 62 1.4672074496 39.9247444376 A1 A1 (1) + 163 130 1.4689252599 39.9714884328 B1 B1 (2) + 164 231 1.4703561526 40.0104250031 A2 A2 (4) + 165 189 1.4812436586 40.3066891020 B2 B2 (3) + 166 63 1.5346094357 41.7588457246 A1 A1 (1) + 167 190 1.5730244393 42.8041711160 B2 B2 (3) + 168 64 1.5766119626 42.9017925878 A1 A1 (1) + 169 65 1.6310601030 44.3834018124 A1 A1 (1) + 170 131 1.6609531364 45.1968326048 B1 B1 (2) + 171 191 1.6623816635 45.2357048029 B2 B2 (3) + 172 232 1.6661812323 45.3390963256 A2 A2 (4) + 173 66 1.6849371869 45.8494717981 A1 A1 (1) + 174 192 1.6927668629 46.0625281141 B2 B2 (3) + 175 132 1.7086985964 46.4960526224 B1 B1 (2) + 176 233 1.7305136616 47.0896707254 A2 A2 (4) + 177 193 1.7586657832 47.8557288992 B2 B2 (3) + 178 234 1.7699806290 48.1636215053 A2 A2 (4) + 179 133 1.7760213263 48.3279972369 B1 B1 (2) + 180 134 1.7982464742 48.9327742562 B1 B1 (2) + 181 67 1.8036386235 49.0795020981 A1 A1 (1) + 182 68 1.8373323393 49.9963547173 A1 A1 (1) + 183 235 1.8431512581 50.1546955483 A2 A2 (4) + 184 194 1.8530369881 50.4236999384 B2 B2 (3) + 185 135 1.8547465312 50.4702189713 B1 B1 (2) + 186 136 1.9121689643 52.0327628132 B1 B1 (2) + 187 69 1.9139379205 52.0808985595 A1 A1 (1) + 188 195 1.9401684773 52.7946682956 B2 B2 (3) + 189 70 1.9777002477 53.8159596914 A1 A1 (1) + 190 196 2.0132422397 54.7831064607 B2 B2 (3) + 191 236 2.0141018966 54.8064989137 A2 A2 (4) + 192 137 2.0813650512 56.6368224036 B1 B1 (2) + 193 71 2.1028278676 57.2208553304 A1 A1 (1) + 194 237 2.1719554676 59.1019129557 A2 A2 (4) + 195 72 2.1888752059 59.5623224432 A1 A1 (1) + 196 197 2.3005365974 62.6007833780 B2 B2 (3) + 197 138 2.3126473018 62.9303323978 B1 B1 (2) + 198 73 2.3766143304 64.6709637384 A1 A1 (1) + 199 74 2.4676643687 67.1485612405 A1 A1 (1) + 200 75 2.5004918572 68.0418426152 A1 A1 (1) + 201 198 2.5221123211 68.6301653475 B2 B2 (3) + 202 199 2.5701179192 69.9364640815 B2 B2 (3) + 203 139 2.6266041907 71.4735336739 B1 B1 (2) + 204 200 2.7532580336 74.9199599501 B2 B2 (3) + 205 140 2.7634252804 75.1966248016 B1 B1 (2) + 206 238 2.8369274102 77.1967194361 A2 A2 (4) + 207 76 2.8635804581 77.9219857432 A1 A1 (1) + 208 141 2.9342848461 79.8459499534 B1 B1 (2) + 209 77 3.0368632959 82.6372514795 A1 A1 (1) + 210 201 3.1224767970 84.9669132810 B2 B2 (3) + 211 78 3.1419775149 85.4975547922 A1 A1 (1) + 212 79 3.2830428901 89.3361387998 A1 A1 (1) + 213 142 3.2891495545 89.5023095882 B1 B1 (2) + 214 143 3.5841402747 97.5294151748 B1 B1 (2) + 215 80 3.5966344204 97.8693981619 A1 A1 (1) + 216 202 3.5994088855 97.9448951962 B2 B2 (3) + 217 239 3.6072473996 98.1581920082 A2 A2 (4) + 218 203 3.6177851646 98.4449391719 B2 B2 (3) + 219 240 3.6410057467 99.0768033343 A2 A2 (4) + 220 144 3.6705812655 99.8815941166 B1 B1 (2) + 221 204 3.6787596691 100.1041397934 B2 B2 (3) + 222 81 3.6910663395 100.4390213180 A1 A1 (1) + 223 145 3.7229219966 101.3058578183 B1 B1 (2) + 224 241 3.7337399599 101.6002295643 A2 A2 (4) + 225 82 3.7352434407 101.6411413560 A1 A1 (1) + 226 146 3.7874609720 103.0620526208 B1 B1 (2) + 227 83 3.7907638479 103.1519284450 A1 A1 (1) + 228 242 3.8123235769 103.7385984949 A2 A2 (4) + 229 205 3.8168287714 103.8611910699 B2 B2 (3) + 230 84 3.8606781395 105.0543930369 A1 A1 (1) + 231 206 3.8736067379 105.4061980854 B2 B2 (3) + 232 85 4.0857808043 111.1797479538 A1 A1 (1) + 233 147 4.1525406039 112.9963744573 B1 B1 (2) + 234 86 4.1528920481 113.0059377391 A1 A1 (1) + 235 207 4.1579569044 113.1437594860 B2 B2 (3) + 236 148 4.2681638238 116.1426422225 B1 B1 (2) + 237 243 4.3087790637 117.2478390885 A2 A2 (4) + 238 87 4.3103585872 117.2908201081 A1 A1 (1) + 239 208 4.4502845466 121.0983990379 B2 B2 (3) + 240 88 4.5166175248 122.9034111389 A1 A1 (1) + 241 89 4.8073976353 130.8159402107 A1 A1 (1) + 242 209 4.8512268252 132.0085931011 B2 B2 (3) + 243 149 4.9423787585 134.4889633049 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 11.42/ 1.39 seconds. +--executable xvscf finished with status 0 in 1.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11406846 AO integrals were read. + 11550055 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 22306275 AO integrals were read. + 22567875 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 43243472 AO integrals were read. + 43746231 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 32303210 AO integrals were read. + 32680800 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3293343 1 123 0.3325984 2 + 2 -31.8945048 1 124 0.3701855 2 + 3 -27.3625648 1 125 0.4274015 2 + 4 -20.6908874 1 126 0.4403852 2 + 5 -20.6561297 1 127 0.4899047 2 + 6 -11.4098520 1 128 0.5866568 2 + 7 -11.3872803 1 129 0.6101286 2 + 8 -4.0852994 1 130 0.6713177 2 + 9 -2.6524356 1 131 0.7229702 2 + 10 -1.5239333 1 132 0.7593919 2 + 11 -1.4878896 1 133 0.8892025 2 + 12 -0.8486649 1 134 0.9719927 2 + 13 -0.8004290 1 135 1.0546886 2 + 14 -0.7118933 1 136 1.0910673 2 + 15 -0.6482063 1 137 1.1689835 2 + 16 -0.6254375 1 138 1.2323845 2 + 17 -0.6012697 1 139 1.2774498 2 + 18 -0.3561698 1 140 1.2789777 2 + 19 -27.3862020 2 141 1.3296426 2 + 20 -20.6908883 2 142 1.3944581 2 + 21 -11.4098551 2 143 1.4689253 2 + 22 -2.6802618 2 144 1.6609531 2 + 23 -1.5238886 2 145 1.7086986 2 + 24 -0.8249367 2 146 1.7760213 2 + 25 -0.6571291 2 147 1.7982465 2 + 26 -0.6484155 2 148 1.8547465 2 + 27 -0.5978591 2 149 1.9121690 2 + 28 -0.4355409 2 150 2.0813651 2 + 29 -27.3740744 3 151 2.3126473 2 + 30 -20.6561299 3 152 2.6266042 2 + 31 -11.3872793 3 153 2.7634253 2 + 32 -2.6716467 3 154 2.9342848 2 + 33 -1.4877716 3 155 3.2891496 2 + 34 -0.7982571 3 156 3.5841403 2 + 35 -0.6604014 3 157 3.6705813 2 + 36 -0.6266129 3 158 3.7229220 2 + 37 -0.6109721 3 159 3.7874610 2 + 38 -0.3334176 3 160 4.1525406 2 + 39 -0.6639193 4 161 4.2681638 2 + 40 -0.6168789 4 162 4.9423788 2 + 41 -0.4323448 4 163 0.0298802 3 + 42 0.0001149 1 164 0.0796831 3 + 43 0.0257313 1 165 0.1098388 3 + 44 0.0352993 1 166 0.1227087 3 + 45 0.0841602 1 167 0.1431409 3 + 46 0.0878380 1 168 0.1536435 3 + 47 0.0970526 1 169 0.1639810 3 + 48 0.1364116 1 170 0.2210262 3 + 49 0.1443447 1 171 0.2519628 3 + 50 0.1479472 1 172 0.3083653 3 + 51 0.1627026 1 173 0.3377040 3 + 52 0.1788958 1 174 0.3443641 3 + 53 0.1988915 1 175 0.4377924 3 + 54 0.2300813 1 176 0.4907795 3 + 55 0.2648724 1 177 0.5266704 3 + 56 0.2680814 1 178 0.5561780 3 + 57 0.3220566 1 179 0.6118755 3 + 58 0.3317410 1 180 0.7053380 3 + 59 0.3395088 1 181 0.7565773 3 + 60 0.3774743 1 182 0.8070849 3 + 61 0.4056313 1 183 0.9001423 3 + 62 0.4257173 1 184 0.9810201 3 + 63 0.4629401 1 185 1.0383898 3 + 64 0.4877585 1 186 1.0784630 3 + 65 0.5158989 1 187 1.1680828 3 + 66 0.5600212 1 188 1.1784002 3 + 67 0.6299495 1 189 1.2138137 3 + 68 0.6457054 1 190 1.4069309 3 + 69 0.7086373 1 191 1.4447353 3 + 70 0.7245624 1 192 1.4812437 3 + 71 0.7592032 1 193 1.5730244 3 + 72 0.8103181 1 194 1.6623817 3 + 73 0.9074844 1 195 1.6927669 3 + 74 0.9210832 1 196 1.7586658 3 + 75 0.9540655 1 197 1.8530370 3 + 76 1.0303073 1 198 1.9401685 3 + 77 1.0523647 1 199 2.0132422 3 + 78 1.1348867 1 200 2.3005366 3 + 79 1.1730140 1 201 2.5221123 3 + 80 1.2166402 1 202 2.5701179 3 + 81 1.2609781 1 203 2.7532580 3 + 82 1.2919658 1 204 3.1224768 3 + 83 1.3958413 1 205 3.5994089 3 + 84 1.4055894 1 206 3.6177852 3 + 85 1.4672074 1 207 3.6787597 3 + 86 1.5346094 1 208 3.8168288 3 + 87 1.5766120 1 209 3.8736067 3 + 88 1.6310601 1 210 4.1579569 3 + 89 1.6849372 1 211 4.4502845 3 + 90 1.8036386 1 212 4.8512268 3 + 91 1.8373323 1 213 0.0878142 4 + 92 1.9139379 1 214 0.1128993 4 + 93 1.9777002 1 215 0.1485014 4 + 94 2.1028279 1 216 0.1897467 4 + 95 2.1888752 1 217 0.2143289 4 + 96 2.3766143 1 218 0.3546269 4 + 97 2.4676644 1 219 0.3740561 4 + 98 2.5004919 1 220 0.4281573 4 + 99 2.8635805 1 221 0.5174138 4 + 100 3.0368633 1 222 0.5471567 4 + 101 3.1419775 1 223 0.7184021 4 + 102 3.2830429 1 224 0.7834734 4 + 103 3.5966344 1 225 0.9438692 4 + 104 3.6910663 1 226 1.1189576 4 + 105 3.7352434 1 227 1.1764107 4 + 106 3.7907638 1 228 1.2221704 4 + 107 3.8606781 1 229 1.2602276 4 + 108 4.0857808 1 230 1.3518704 4 + 109 4.1528920 1 231 1.4703562 4 + 110 4.3103586 1 232 1.6661812 4 + 111 4.5166175 1 233 1.7305137 4 + 112 4.8073976 1 234 1.7699806 4 + 113 0.0293829 2 235 1.8431513 4 + 114 0.0883234 2 236 2.0141019 4 + 115 0.1043795 2 237 2.1719555 4 + 116 0.1250085 2 238 2.8369274 4 + 117 0.1386950 2 239 3.6072474 4 + 118 0.1545043 2 240 3.6410057 4 + 119 0.1628775 2 241 3.7337400 4 + 120 0.1910226 2 242 3.8123236 4 + 121 0.2687529 2 243 4.3087791 4 + 122 0.3149389 2 +------------------------------------------------------------------------ + -261.32933427061676 -31.894504816502440 -27.362564813437018 -20.690887425256040 -20.656129662360240 -11.409851977454821 -11.387280282907181 -4.0852994018256847 -2.6524356161205036 -1.5239332974303643 -1.4878895874923497 -0.84866490199149869 -0.80042899423846625 -0.71189330876619528 -0.64820628721450868 -0.62543745195382083 -0.60126965282091982 -0.35616978872004129 -27.386201967325352 -20.690888346851864 -11.409855143879994 -2.6802618127898130 -1.5238886065619663 -0.82493673147796054 -0.65712905811815125 -0.64841547888594164 -0.59785907702846786 -0.43554085972668666 -27.374074447459307 -20.656129937886611 -11.387279302942831 -2.6716466509030994 -1.4877716228333129 -0.79825707245751942 -0.66040141441530675 -0.62661287618693473 -0.61097205473341420 -0.33341763418870413 -0.66391925626173887 -0.61687892279162648 -0.43234477701492030 1.1487371008029759E-004 2.5731307885444601E-002 3.5299298474648869E-002 8.4160159838967755E-002 8.7838032328251839E-002 9.7052596684188988E-002 0.13641158821588328 0.14434474462093702 0.14794718697642090 0.16270260692082597 0.17889582348931565 0.19889153491978026 0.23008133692251378 0.26487241088251257 0.26808141813352959 0.32205663544961055 0.33174097213411124 0.33950876818126313 0.37747433911838146 0.40563127476736471 0.42571730720295720 0.46294007410604443 0.48775847380365328 0.51589887968931503 0.56002122127436782 0.62994951373977504 0.64570535333617962 0.70863730822051563 0.72456242448382169 0.75920322761586134 0.81031806469989531 0.90748440539106323 0.92108324970811206 0.95406554202722482 1.0303073060693504 1.0523646555832300 1.1348866617015332 1.1730139914442641 1.2166402475424705 1.2609781499615305 1.2919658318742644 1.3958413370868075 1.4055894189707612 1.4672074495720808 1.5346094357176785 1.5766119626153212 1.6310601030457452 1.6849371869161998 1.8036386234635930 1.8373323392785255 1.9139379205369766 1.9777002477360750 2.1028278676324828 2.1888752059264784 2.3766143303973211 2.4676643687481086 2.5004918572117334 2.8635804581401603 3.0368632959499768 3.1419775149027394 3.2830428900519797 3.5966344203549516 3.6910663394655243 3.7352434406544921 3.7907638479325207 3.8606781394604450 4.0857808042847266 4.1528920480780815 4.3103585872135186 4.5166175248135989 4.8073976353108172 2.9382922971618056E-002 8.8323426786710291E-002 0.10437945344629457 0.12500849748107859 0.13869497283502399 0.15450432685008525 0.16287750594967332 0.19102256446497851 0.26875289919269529 0.31493886986485659 0.33259844137863126 0.37018553288759959 0.42740153286898358 0.44038519705385371 0.48990470932582275 0.58665677109902226 0.61012858266502634 0.67131774527305732 0.72297022676887623 0.75939187517881968 0.88920254269617260 0.97199272336467968 1.0546885792228387 1.0910672643211243 1.1689835085202436 1.2323844746919987 1.2774498222649580 1.2789777447376316 1.3296425609421514 1.3944580583645574 1.4689252598879474 1.6609531364302939 1.7086985964246491 1.7760213263135638 1.7982464741644963 1.8547465312356541 1.9121689643018798 2.0813650512017912 2.3126473017829223 2.6266041907279920 2.7634252803764201 2.9342848461483513 3.2891495545292675 3.5841402747196023 3.6705812655063332 3.7229219966189495 3.7874609719692716 4.1525406039191370 4.2681638237649091 4.9423787584748116 2.9880174630320607E-002 7.9683110712825508E-002 0.10983875823971005 0.12270868252263234 0.14314088002489259 0.15364346152527847 0.16398096847453239 0.22102620566367318 0.25196281098358764 0.30836532058521443 0.33770395331024822 0.34436409024167702 0.43779237961422862 0.49077946760201585 0.52667043607325847 0.55617804706814067 0.61187548463774055 0.70533800614525777 0.75657733345044675 0.80708488374849741 0.90014232647304038 0.98102013012420330 1.0383897771496702 1.0784630450912649 1.1680828463916111 1.1784001617743329 1.2138137087799676 1.4069308888909715 1.4447353092841713 1.4812436585627757 1.5730244393234394 1.6623816635086861 1.6927668629337880 1.7586657832045012 1.8530369881311102 1.9401684772703156 2.0132422396703906 2.3005365974141352 2.5221123211083221 2.5701179191617274 2.7532580335502743 3.1224767970083502 3.5994088854809325 3.6177851645680734 3.6787596691408537 3.8168287713694218 3.8736067378860826 4.1579569043871958 4.4502845466450429 4.8512268252064485 8.7814222925152452E-002 0.11289925621734059 0.14850144357161663 0.18974666543434343 0.21432885210585026 0.35462691004587882 0.37405605840909767 0.42815726351942252 0.51741380980596718 0.54715666958175102 0.71840208236932412 0.78347337439609110 0.94386917694549644 1.1189576438847677 1.1764107460419062 1.2221704108261731 1.2602276045598357 1.3518703858600081 1.4703561526038293 1.6661812322836316 1.7305136616242631 1.7699806289651279 1.8431512580967011 2.0141018965518676 2.1719554675674639 2.8369274101687765 3.6072473995634016 3.6410057466709347 3.7337399598820524 3.8123235768655306 4.3087790637109267 + @CHECKOUT-I, Total execution time (CPU/WALL): 201.23/ 38.39 seconds. +--executable xvtran finished with status 0 in 38.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52761154 + PPPH 42721813 + PPHH 8668082 + PHPH 4473728 + PHHH 1822611 + HHHH 97573 + + TOTAL 110544961 + @CHECKOUT-I, Total execution time (CPU/WALL): 15.81/ 11.14 seconds. +--executable xintprc finished with status 0 in 11.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.38/ 3.38 seconds. +--executable xfillfc finished with status 0 in 3.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00118 2.00118 2.00051 2.00012 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98233 1.98221 1.98209 1.98206 1.96260 1.96256 1.96182 + 1.96155 1.95166 1.93886 1.93866 1.93839 1.93781 1.93706 1.93444 + 1.93187 1.93140 1.93083 1.92840 1.91619 1.89626 1.88734 1.88094 + 1.87392 0.13081 0.11740 0.11603 0.10384 0.08395 0.07907 0.07531 + 0.07209 0.06510 0.02813 0.02704 0.02657 0.02623 0.02399 0.02390 + 0.01829 0.01747 0.01729 0.01465 0.01313 0.01275 0.01236 0.01226 + 0.01187 0.01140 0.00987 0.00981 0.00942 0.00917 0.00894 0.00878 + 0.00864 0.00855 0.00845 0.00817 0.00801 0.00800 0.00772 0.00762 + 0.00749 0.00715 0.00686 0.00666 0.00665 0.00656 0.00641 0.00623 + 0.00594 0.00588 0.00565 0.00525 0.00525 0.00494 0.00459 0.00434 + 0.00423 0.00419 0.00403 0.00400 0.00352 0.00314 0.00308 0.00291 + 0.00285 0.00285 0.00276 0.00262 0.00249 0.00246 0.00244 0.00233 + 0.00233 0.00227 0.00224 0.00204 0.00199 0.00198 0.00158 0.00156 + 0.00150 0.00147 0.00135 0.00135 0.00131 0.00129 0.00127 0.00127 + 0.00122 0.00119 0.00101 0.00100 0.00099 0.00096 0.00090 0.00083 + 0.00079 0.00075 0.00071 0.00070 0.00069 0.00069 0.00066 0.00063 + 0.00058 0.00057 0.00055 0.00054 0.00052 0.00051 0.00050 0.00047 + 0.00046 0.00045 0.00045 0.00045 0.00044 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00041 0.00040 0.00039 0.00037 0.00037 0.00036 + 0.00035 0.00035 0.00032 0.00030 0.00029 0.00028 0.00027 0.00026 + 0.00024 0.00022 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 + 0.00018 0.00018 0.00017 0.00017 0.00016 0.00015 0.00012 0.00012 + 0.00012 0.00011 0.00010 0.00009 0.00009 0.00008 0.00008 0.00007 + 0.00006 0.00006 0.00005 0.00005 0.00004 0.00004 0.00003 0.00003 + 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 + -.00001 -.00001 -.00015 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 629.39/ 58.36 seconds. +--executable xdens finished with status 0 in 58.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 31.87/ 20.39 seconds. +--executable xanti finished with status 0 in 20.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 256.63/ 9.91 seconds. +--executable xbcktrn finished with status 0 in 9.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2060590726 + C #2 y -2.2823502817 + C #2 z 1.5965112377 + C #3 x 2.9739659955 + C #3 z -0.1299438836 + O #4 y 2.8330309741 + O #4 z -1.8148439978 + O #5 x -3.4819830690 + O #5 z 0.1422175711 + + + FE#1 0.0000000000 0.0000000000 0.2060590726 + C #2 1 0.0000000000 -1.1411751408 0.7982556188 + C #2 2 0.0000000000 1.1411751408 0.7982556188 + C #3 1 1.4869829978 0.0000000000 -0.0649719418 + C #3 2 -1.4869829978 0.0000000000 -0.0649719418 + O #4 1 0.0000000000 1.4165154870 -0.9074219989 + O #4 2 0.0000000000 -1.4165154870 -0.9074219989 + O #5 1 -1.7409915345 0.0000000000 0.0711087856 + O #5 2 1.7409915345 0.0000000000 0.0711087856 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -32.4764229611 + C #2 y -7.4697103860 + C #2 z -9.2748857341 + C #3 x -3.9118031450 + C #3 z -5.1989975406 + O #4 y -97.4899676049 + O #4 z 56.0583108813 + O #5 x 111.5468004523 + O #5 z -9.1080046454 + + + FE#1 0.0000000000 0.0000000000 -32.4764229611 + C #2 1 0.0000000000 -3.7348551930 -4.6374428671 + C #2 2 0.0000000000 3.7348551930 -4.6374428671 + C #3 1 -1.9559015725 0.0000000000 -2.5994987703 + C #3 2 1.9559015725 0.0000000000 -2.5994987703 + O #4 1 0.0000000000 -48.7449838025 28.0291554406 + O #4 2 0.0000000000 48.7449838025 28.0291554406 + O #5 1 55.7734002262 0.0000000000 -4.5540023227 + O #5 2 -55.7734002262 0.0000000000 -4.5540023227 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.1127702945 + C #2 y -1.6909938645 + C #2 z 0.9727160380 + C #3 x 2.0986231390 + C #3 z -0.1052079765 + O #4 y 1.3241862289 + O #4 z -0.8244531510 + O #5 x -1.5964934667 + O #5 z 0.0697153841 + + + FE#1 0.0000000000 0.0000000000 -0.1127702945 + C #2 1 0.0000000000 -0.8454969323 0.4863580190 + C #2 2 0.0000000000 0.8454969323 0.4863580190 + C #3 1 1.0493115695 0.0000000000 -0.0526039883 + C #3 2 -1.0493115695 0.0000000000 -0.0526039883 + O #4 1 0.0000000000 0.6620931144 -0.4122265755 + O #4 2 0.0000000000 -0.6620931144 -0.4122265755 + O #5 1 -0.7982467333 0.0000000000 0.0348576920 + O #5 2 0.7982467333 0.0000000000 0.0348576920 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.03618356 -5.17546328 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.56 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 15.7336831081 + C #2 y -5.6632671901 + C #2 z 10.6993044619 + C #3 x 13.8803320872 + C #3 z 1.3455238891 + O #4 y 56.5493824304 + O #4 z -32.7954202830 + O #5 x -64.7641138717 + O #5 z 5.0169088239 + + + FE#1 0.0000000000 0.0000000000 15.7336831081 + C #2 1 0.0000000000 -2.8316335951 5.3496522309 + C #2 2 0.0000000000 2.8316335951 5.3496522309 + C #3 1 6.9401660436 0.0000000000 0.6727619446 + C #3 2 -6.9401660436 0.0000000000 0.6727619446 + O #4 1 0.0000000000 28.2746912152 -16.3977101415 + O #4 2 0.0000000000 -28.2746912152 -16.3977101415 + O #5 1 -32.3820569358 0.0000000000 2.5084544119 + O #5 2 32.3820569358 0.0000000000 2.5084544119 + + + Evaluation of 2e integral derivatives required 4094.18 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000685197 + C #2 y 0.0000522337 + C #2 z -0.0001402204 + C #3 x -0.0000406890 + C #3 z -0.0000558449 + O #4 y -0.0000837736 + O #4 z 0.0001049928 + O #5 x 0.0000244225 + O #5 z 0.0000225528 + + + FE#1 0.0000000000 0.0000000000 0.0000685197 + C #2 1 0.0000000000 0.0000261168 -0.0000701102 + C #2 2 0.0000000000 -0.0000261168 -0.0000701102 + C #3 1 -0.0000203445 0.0000000000 -0.0000279225 + C #3 2 0.0000203445 0.0000000000 -0.0000279225 + O #4 1 0.0000000000 -0.0000418868 0.0000524964 + O #4 2 0.0000000000 0.0000418868 0.0000524964 + O #5 1 0.0000122112 0.0000000000 0.0000112764 + O #5 2 -0.0000122112 0.0000000000 0.0000112764 + + + Molecular gradient norm 0.226E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.74196724 -1.88589294 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4097.70/ 162.75 seconds. +--executable xvdint finished with status 0 in 162.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8717408945380892E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000068519727468 + 0.000000000000000 0.000026116839209 -0.000070110196385 + 0.000000000000000 -0.000026116839209 -0.000070110196385 + -0.000020344478583 0.000000000000000 -0.000027922458224 + 0.000020344478583 0.000000000000000 -0.000027922458224 + 0.000000000000000 -0.000041886778186 0.000052496392544 + 0.000000000000000 0.000041886778186 0.000052496392544 + 0.000012211238229 0.000000000000000 0.000011276398223 + -0.000012211238229 0.000000000000000 0.000011276398223 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 0.000000000000021 + [RC1 ] 3.384459767633469 -0.000053991860647 + [AC1 ] 1.121192040227126 0.000175287830642 + [RC1 ] 3.384459767633469 -0.000053991860647 + [AC1 ] 1.121192040227126 0.000175287830642 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.470144992116138 -0.000019189609484 + [AC2 ] 1.611562147751787 0.000099691677284 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.470144992116138 -0.000019189609484 + [AC2 ] 1.611562147751787 0.000099691677284 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.579096280730354 0.000061891911563 + [AO1 ] 1.072152661705526 -0.000145459858583 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.579096280730354 0.000061891911563 + [AO1 ] 1.072152661705526 -0.000145459858583 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.657172235714835 0.000011746724488 + [AO2 ] 1.611120406036936 -0.000066525545769 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.657172235714835 0.000011746724488 + [AO2 ] 1.611120406036936 -0.000066525545769 + [D180 ] 3.141592653589793 -0.000000000000000 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.087287 -0.283479 0.031224 -0.161266 -0.100570 + AC1 -0.283479 1.170607 -0.101331 0.523702 0.326426 + RC2 0.031224 -0.101331 1.011012 -0.057612 -0.035575 + AC2 -0.161266 0.523702 -0.057612 0.547909 0.185613 + RO1 -0.100570 0.326426 -0.035575 0.185613 1.114856 + AO1 0.238539 -0.773426 0.082683 -0.439423 -0.268108 + RO2 -0.018995 0.061689 -0.006791 0.035093 0.021876 + AO2 0.108703 -0.352599 0.037982 -0.200394 -0.122947 + + AO1 RO2 AO2 + RC1 0.238539 -0.018995 0.108703 + AC1 -0.773426 0.061689 -0.352599 + RC2 0.082683 -0.006791 0.037982 + AC2 -0.439423 0.035093 -0.200394 + RO1 -0.268108 0.021876 -0.122947 + AO1 0.857421 -0.051847 0.281884 + RO2 -0.051847 1.004134 -0.023634 + AO2 0.281884 -0.023634 0.380190 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.006552 -0.000000 -0.000000 0.573474 0.737788 + AC1 -0.537351 0.359439 0.336049 0.304140 0.001346 + RC2 -0.000413 0.000000 0.000000 0.200493 -0.300880 + AC2 -0.289817 -0.514456 -0.706886 0.172857 0.000689 + RO1 -0.000539 -0.000000 -0.000000 -0.648919 0.586086 + AO1 -0.764693 -0.255747 0.191356 -0.243460 0.004730 + RO2 -0.001360 0.000000 0.000000 -0.124688 -0.147027 + AO2 -0.206055 0.735345 -0.592255 -0.112405 0.001469 + + 6 7 8 + RC1 0.194827 0.101725 0.280086 + AC1 -0.000000 -0.000000 -0.613699 + RC2 -0.075596 0.923983 0.099063 + AC2 -0.000000 -0.000000 -0.348960 + RO1 -0.038936 0.362761 -0.319837 + AO1 -0.000000 -0.000000 0.503910 + RO2 0.977145 0.065656 -0.060925 + AO2 -0.000000 -0.000000 0.231097 + The eigenvalues of the Hessian matrix: + 0.22107 0.25000 0.25000 0.89461 0.99953 1.00000 + 1.00000 2.55821 + Gradients along Hessian eigenvectors: + 0.00000 0.00000 -0.00000 0.00005 0.00000 0.00000 + 0.00000 -0.00038 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00011. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 -0.0000539919 0.0000029848 1.7909789714 1.7909819562 + AC1 0.0001752878 -0.0042085971 64.2395719287 64.2353633316 + RC2 -0.0000191896 0.0000011179 1.8363216393 1.8363227572 + AC2 0.0000996917 -0.0023988459 92.3357094892 92.3333106433 + RO1 0.0000618919 -0.0000035666 2.9523305947 2.9523270281 + AO1 -0.0001454599 0.0038976068 61.4298225094 61.4337201163 + RO2 0.0000117467 -0.0000006507 2.9936466106 2.9936459598 + AO2 -0.0000665255 0.0017344712 92.3103995533 92.3121340245 +-------------------------------------------------------------------------- + Minimum force: 0.000011747 / RMS force: 0.000095852 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0261548257 0.0395944984 0.0501340928 + Rotational constants (in MHz): + 784.1020573474 1187.0133666903 1502.9825028169 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.65484241 + X 0 -0.00000000 0.00000000 1.70731574 + C 6 -0.00000000 -3.04800632 0.81630122 + C 6 0.00000000 3.04800632 0.81630122 + C 6 3.46726999 -0.00000000 -0.79612146 + C 6 -3.46726999 0.00000000 -0.79612146 + O 8 -0.00000000 -4.89991655 2.01293905 + O 8 0.00000000 4.89991655 2.01293905 + O 8 5.65256535 -0.00000000 -0.88307192 + O 8 -5.65256535 0.00000000 -0.88307192 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79098 1.68044 0.00000 + C [ 4] 1.79098 1.68044 3.22587 0.00000 + C [ 5] 1.83632 2.26307 2.58768 2.58768 0.00000 + C [ 6] 1.83632 2.26307 2.58768 2.58768 3.66960 + O [ 7] 2.95233 2.59796 1.16677 4.25326 3.50705 + O [ 8] 2.95233 2.59796 4.25326 1.16677 3.50705 + O [ 9] 2.99365 3.29034 3.51533 3.51533 1.15732 + O [10] 2.99365 3.29034 3.51533 3.51533 4.82623 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50705 0.00000 + O [ 8] 3.50705 5.18585 0.00000 + O [ 9] 4.82623 4.24490 4.24490 0.00000 + O [10] 1.15732 4.24490 4.24490 5.98242 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0501340928 0.0395944984 0.0261548257 + Rotational constants (in MHz): + 1502.9825028169 1187.0133666903 784.1020573474 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.08/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.654842413346494 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 1.4069999999999999E-002 0.0000000000000000 0.0000000000000000 + 9 4 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 3.2430000000000000E-002 0.0000000000000000 0.0000000000000000 + 3 2 + 3.2242999999999999 0.42224899999999999 0.0000000000000000 + 0.77580000000000005 0.77146800000000004 0.0000000000000000 + 0.27489999999999998 0.0000000000000000 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #2 -0.000000000000001 -3.048006318017640 0.816301217775539 + 10 4 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4.6899999999999997E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 4.0410000000000001E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 0.55000000000000004 1.0000000000000000 0.0000000000000000 + 0.15100000000000000 0.0000000000000000 1.0000000000000000 + 6.00000000 1 3 1 1 1 +C #3 3.467269986256097 -0.000000000000001 -0.796121463586034 + 10 4 + 6665.0000000000000 6.9200000000000002E-004 -1.4600000000000000E-004 + 1000.0000000000000 5.3290000000000004E-003 -1.1540000000000001E-003 + 228.00000000000000 2.7077000000000000E-002 -5.7250000000000001E-003 + 64.709999999999994 0.10171800000000000 -2.3311999999999999E-002 + 21.059999999999999 0.27473999999999998 -6.3954999999999998E-002 + 7.4950000000000001 0.44856400000000002 -0.14998100000000000 + 2.7970000000000002 0.28507399999999999 -0.12726199999999999 + 0.52149999999999996 1.5204000000000001E-002 0.54452900000000004 + 0.15959999999999999 -3.1909999999999998E-003 0.58049600000000001 + 4.6899999999999997E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 9.4390000000000001 3.8108999999999997E-002 0.0000000000000000 + 2.0019999999999998 0.20948000000000000 0.0000000000000000 + 0.54559999999999997 0.50855700000000004 0.0000000000000000 + 0.15170000000000000 0.46884199999999998 1.0000000000000000 + 4.0410000000000001E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 0.55000000000000004 1.0000000000000000 0.0000000000000000 + 0.15100000000000000 0.0000000000000000 1.0000000000000000 + 8.00000000 1 3 1 1 1 +O #4 -0.000000000000001 -4.899916545372393 2.012939053348080 + 10 4 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 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-1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 7.8960000000000002E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +FINISH + +Running with 32 threads/proc + + +******************************************************************************** + 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 : 582.6230925541 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.46/ 0.08 SECONDS. + @TWOEL-I, 11406846 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 43243477 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 22306273 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 32303211 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 109259807. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1070.68/ 46.97 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1072.59/ 47.08 seconds. +--executable xvmol finished with status 0 in 47.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.50/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 89 + 2 60 + 3 60 + 4 34 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 2408117 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 18 MB of main memory. + Initialization and symmetry analysis required 0.047 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.224400210410295 0.0000000000D+00 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 1 -1713.224297742830458 0.4503586284D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 2 -1713.224297761382331 0.9549386679D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 3 -1713.224297762791593 0.2379052172D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 4 -1713.224297767654207 0.1600758774D-03 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 5 -1713.224297769208079 0.3759335305D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 6 -1713.224297770735575 0.6657265089D-04 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 7 -1713.224297772196223 0.1014340844D-03 + current occupation vector + 18 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-1713.224297776058393 0.7769473251D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 29 -1713.224297776058393 0.4416897141D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 30 -1713.224297776037929 0.2160892612D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 31 -1713.224297776037020 0.1588719400D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 32 -1713.224297776044295 0.2978076807D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 33 -1713.224297776017465 0.1359373560D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 34 -1713.224297776022013 0.4344421223D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 35 -1713.224297776021558 0.1085689729D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 36 -1713.224297776040203 0.1344085319D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 37 -1713.224297776035201 0.7278012104D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 38 -1713.224297776046569 0.1008993245D-06 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 39 -1713.224297776062031 0.3015482442D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 40 -1713.224297776027925 0.6031268152D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 41 -1713.224297776033382 0.6296380928D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 42 -1713.224297776033382 0.2145133005D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 43 -1713.224297776034291 0.9758760910D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 44 -1713.224297776027925 0.4382407681D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 45 -1713.224297776035201 0.3344172761D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 46 -1713.224297776031563 0.1846481545D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 47 -1713.224297776040657 0.1585069143D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 48 -1713.224297776057938 0.9223751540D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 49 -1713.224297776045205 0.2432259327D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 50 -1713.224297776027925 0.1842993003D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 51 -1713.224297776022922 0.1650255088D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 52 -1713.224297776047479 0.2494228646D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 53 -1713.224297776029744 0.6017682797D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 54 -1713.224297776007461 0.1399204086D-07 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 55 -1713.224297776031563 0.2509532138D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 56 -1713.224297776033382 0.2027360946D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 57 -1713.224297776025651 0.2350817763D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 58 -1713.224297776028379 0.2717077674D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + 59 -1713.224297776042931 0.2173166092D-08 + current occupation vector + 18 10 10 3 + 18 10 10 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000199 + E(SCF)= -1713.224297776024287 0.3781668867D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3293471765 -7111.1330596910 A1 A1 (1) + 2 2 -31.8945214616 -867.8940518506 A1 A1 (1) + 3 90 -27.3862189730 -745.2169043516 B1 B1 (2) + 4 150 -27.3740838209 -744.8866900746 B2 B2 (3) + 5 3 -27.3625876539 -744.5738634676 A1 A1 (1) + 6 91 -20.6908893724 -563.0277235999 E B1 (2) + 7 4 -20.6908884512 -563.0276985327 E A1 (1) + 8 151 -20.6561195505 -562.0815886445 E B2 (3) + 9 5 -20.6561192762 -562.0815811797 E A1 (1) + 10 92 -11.4098563128 -310.4779746661 E B1 (2) + 11 6 -11.4098531465 -310.4778885075 E A1 (1) + 12 7 -11.3872629492 -309.8631779879 E A1 (1) + 13 152 -11.3872619654 -309.8631512161 E B2 (3) + 14 8 -4.0853157569 -111.1670933723 A1 A1 (1) + 15 93 -2.6802770159 -72.9340454977 B1 B1 (2) + 16 153 -2.6716547640 -72.6994220968 B2 B2 (3) + 17 9 -2.6524599475 -72.1771045837 A1 A1 (1) + 18 10 -1.5239358186 -41.4684018368 A1 A1 (1) + 19 94 -1.5238911139 -41.4671853591 B1 B1 (2) + 20 11 -1.4879082037 -40.4880405944 A1 A1 (1) + 21 154 -1.4877901966 -40.4848294585 B2 B2 (3) + 22 12 -0.8486643516 -23.0933310506 A1 A1 (1) + 23 95 -0.8249381380 -22.4477079554 B1 B1 (2) + 24 13 -0.8004246321 -21.7806615477 A1 A1 (1) + 25 155 -0.7982496802 -21.7214780972 B2 B2 (3) + 26 14 -0.7118958349 -19.3716705053 A1 A1 (1) + 27 210 -0.6639216572 -18.0662267620 A2 A2 (4) + 28 156 -0.6604025093 -17.9704658797 B2 B2 (3) + 29 96 -0.6571325167 -17.8814848576 B1 B1 (2) + 30 97 -0.6484216289 -17.6444495493 B1 B1 (2) + 31 15 -0.6482104375 -17.6387027398 A1 A1 (1) + 32 157 -0.6266168070 -17.0511101793 B2 B2 (3) + 33 16 -0.6254507890 -17.0193812164 A1 A1 (1) + 34 211 -0.6168846713 -16.7862853032 A2 A2 (4) + 35 158 -0.6109814009 -16.6256491508 B2 B2 (3) + 36 17 -0.6012620732 -16.3611727986 A1 A1 (1) + 37 98 -0.5978615904 -16.2686409560 B1 B1 (2) + 38 99 -0.4355984273 -11.8532358130 B1 B1 (2) + 39 212 -0.4323522703 -11.7649033908 A2 A2 (4) + 40 18 -0.3561086021 -9.6902077051 A1 A1 (1) + 41 159 -0.3334443349 -9.0734816387 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0001291106 0.0035132777 A1 A1 (1) + 43 20 0.0257352887 0.7002928089 A1 A1 (1) + 44 100 0.0293824357 0.7995367241 B1 B1 (2) + 45 160 0.0298810482 0.8131046584 B2 B2 (3) + 46 21 0.0353019882 0.9606159350 A1 A1 (1) + 47 161 0.0796803284 2.1682119651 B2 B2 (3) + 48 22 0.0841631766 2.2901964679 A1 A1 (1) + 49 213 0.0878196153 2.3896932214 A2 A2 (4) + 50 23 0.0878384230 2.3902050063 A1 A1 (1) + 51 101 0.0883246585 2.4034361469 B1 B1 (2) + 52 24 0.0970494510 2.6408498189 A1 A1 (1) + 53 102 0.1043754828 2.8402012797 B1 B1 (2) + 54 162 0.1098412126 2.9889313493 B2 B2 (3) + 55 214 0.1129005297 3.0721795985 A2 A2 (4) + 56 163 0.1227207780 3.3394021425 B2 B2 (3) + 57 103 0.1250114811 3.4017353418 B1 B1 (2) + 58 25 0.1364125444 3.7119740474 A1 A1 (1) + 59 104 0.1386968882 3.7741342010 B1 B1 (2) + 60 164 0.1431420707 3.8950937672 B2 B2 (3) + 61 26 0.1443426603 3.9277634701 A1 A1 (1) + 62 27 0.1479685111 4.0264278864 A1 A1 (1) + 63 215 0.1484979810 4.0408354949 A2 A2 (4) + 64 165 0.1536415032 4.1807978498 B2 B2 (3) + 65 105 0.1545072873 4.2043570319 B1 B1 (2) + 66 28 0.1627052387 4.4274346316 A1 A1 (1) + 67 106 0.1628907711 4.4324832240 B1 B1 (2) + 68 166 0.1639426353 4.4611059044 B2 B2 (3) + 69 29 0.1788970281 4.8680356219 A1 A1 (1) + 70 216 0.1897456636 5.1632420002 A2 A2 (4) + 71 107 0.1910176637 5.1978548827 B1 B1 (2) + 72 30 0.1989076346 5.4125519064 A1 A1 (1) + 73 217 0.2143389955 5.8324605849 A2 A2 (4) + 74 167 0.2210271102 6.0144534367 B2 B2 (3) + 75 31 0.2300737478 6.2606249626 A1 A1 (1) + 76 168 0.2519665416 6.8563581687 B2 B2 (3) + 77 32 0.2648700406 7.2074802268 A1 A1 (1) + 78 33 0.2680683767 7.2945113752 A1 A1 (1) + 79 108 0.2687516413 7.3131039521 B1 B1 (2) + 80 169 0.3083681781 8.3911247234 B2 B2 (3) + 81 109 0.3149398395 8.5699487219 B1 B1 (2) + 82 34 0.3220620781 8.7637546854 A1 A1 (1) + 83 35 0.3317589817 9.0276208475 A1 A1 (1) + 84 110 0.3326226631 9.0511228142 B1 B1 (2) + 85 170 0.3377197651 9.1898220112 B2 B2 (3) + 86 36 0.3395005715 9.2382802156 A1 A1 (1) + 87 171 0.3443784063 9.3710128491 B2 B2 (3) + 88 218 0.3546287751 9.6499395645 A2 A2 (4) + 89 111 0.3701834446 10.0732036391 B1 B1 (2) + 90 219 0.3740745789 10.1790867878 A2 A2 (4) + 91 37 0.3774757061 10.2716361642 A1 A1 (1) + 92 38 0.4056511697 11.0383295064 A1 A1 (1) + 93 39 0.4257147882 11.5842883221 A1 A1 (1) + 94 112 0.4274044464 11.6302662565 B1 B1 (2) + 95 220 0.4281400213 11.6502822691 A2 A2 (4) + 96 172 0.4377938079 11.9129751573 B2 B2 (3) + 97 113 0.4404011365 11.9839241739 B1 B1 (2) + 98 40 0.4629417958 12.5972866986 A1 A1 (1) + 99 41 0.4877510331 13.2723803658 A1 A1 (1) + 100 114 0.4898676987 13.3299777639 B1 B1 (2) + 101 173 0.4907781901 13.3547534964 B2 B2 (3) + 102 42 0.5158837327 14.0379100398 A1 A1 (1) + 103 221 0.5174140564 14.0795522649 A2 A2 (4) + 104 174 0.5266720857 14.3314760511 B2 B2 (3) + 105 222 0.5471559437 14.8888701648 A2 A2 (4) + 106 175 0.5561888183 15.1346671781 B2 B2 (3) + 107 43 0.5600399797 15.2394626071 A1 A1 (1) + 108 115 0.5866600745 15.9638322131 B1 B1 (2) + 109 116 0.6101252733 16.6023527330 B1 B1 (2) + 110 176 0.6118960520 16.6505380719 B2 B2 (3) + 111 44 0.6299614305 17.1421220129 A1 A1 (1) + 112 45 0.6456695356 17.5695612823 A1 A1 (1) + 113 117 0.6713536364 18.2684611959 B1 B1 (2) + 114 177 0.7053600608 19.1938230484 B2 B2 (3) + 115 46 0.7086273292 19.2827299419 A1 A1 (1) + 116 223 0.7184162458 19.5490999051 A2 A2 (4) + 117 118 0.7229457274 19.6723533645 B1 B1 (2) + 118 47 0.7245858668 19.7169838287 A1 A1 (1) + 119 178 0.7565827464 20.5876631872 B2 B2 (3) + 120 48 0.7592059944 20.6590453936 A1 A1 (1) + 121 119 0.7593994430 20.6643093960 B1 B1 (2) + 122 224 0.7834894388 21.3198315100 A2 A2 (4) + 123 179 0.8070677182 21.9614291104 B2 B2 (3) + 124 49 0.8102978780 22.0493262253 A1 A1 (1) + 125 120 0.8892030622 24.1964454450 B1 B1 (2) + 126 180 0.9001726235 24.4949423856 B2 B2 (3) + 127 50 0.9075025259 24.6943991677 A1 A1 (1) + 128 51 0.9211047477 25.0645344408 A1 A1 (1) + 129 225 0.9438605531 25.6837513876 A2 A2 (4) + 130 52 0.9540390625 25.9607227070 A1 A1 (1) + 131 121 0.9720233043 26.4500988063 B1 B1 (2) + 132 181 0.9810338558 26.6952883782 B2 B2 (3) + 133 53 1.0303450973 28.0371154767 A1 A1 (1) + 134 182 1.0384254407 28.2569928001 B2 B2 (3) + 135 54 1.0524002227 28.6372659492 A1 A1 (1) + 136 122 1.0546806592 28.6993197827 B1 B1 (2) + 137 183 1.0785062114 29.3476460172 B2 B2 (3) + 138 123 1.0910947517 29.6901976153 B1 B1 (2) + 139 226 1.1189224642 30.4474281673 A2 A2 (4) + 140 55 1.1349092979 30.8824520285 A1 A1 (1) + 141 184 1.1680560921 31.7844221538 B2 B2 (3) + 142 124 1.1689966699 31.8100165771 B1 B1 (2) + 143 56 1.1729959716 31.9188431102 A1 A1 (1) + 144 227 1.1764609332 32.0131295091 A2 A2 (4) + 145 185 1.1784025321 32.0659631016 B2 B2 (3) + 146 186 1.2138004540 33.0291895239 B2 B2 (3) + 147 57 1.2166860240 33.1077098778 A1 A1 (1) + 148 228 1.2221827182 33.2572825290 A2 A2 (4) + 149 125 1.2323971507 33.5352313694 B1 B1 (2) + 150 229 1.2602369094 34.2927897171 A2 A2 (4) + 151 58 1.2609197790 34.3113715421 A1 A1 (1) + 152 126 1.2774614093 34.7614921866 B1 B1 (2) + 153 127 1.2789491916 34.8019768019 B1 B1 (2) + 154 59 1.2920074182 35.1573092121 A1 A1 (1) + 155 128 1.3296609690 36.1819144186 B1 B1 (2) + 156 230 1.3518952109 36.7869389004 A2 A2 (4) + 157 129 1.3944445660 37.9447657150 B1 B1 (2) + 158 60 1.3958742180 37.9836685250 A1 A1 (1) + 159 61 1.4056162607 38.2487629829 A1 A1 (1) + 160 187 1.4069508276 38.2850783938 B2 B2 (3) + 161 188 1.4447498143 39.3136411149 B2 B2 (3) + 162 62 1.4672159058 39.9249745443 A1 A1 (1) + 163 130 1.4689110173 39.9711008729 B1 B1 (2) + 164 231 1.4703465263 40.0101630567 A2 A2 (4) + 165 189 1.4812869372 40.3078667748 B2 B2 (3) + 166 63 1.5346167334 41.7590443054 A1 A1 (1) + 167 190 1.5730487363 42.8048322693 B2 B2 (3) + 168 64 1.5766427831 42.9026312567 A1 A1 (1) + 169 65 1.6310758554 44.3838304565 A1 A1 (1) + 170 131 1.6609528063 45.1968236223 B1 B1 (2) + 171 191 1.6623527799 45.2349188395 B2 B2 (3) + 172 232 1.6661549885 45.3383821952 A2 A2 (4) + 173 66 1.6849275097 45.8492084669 A1 A1 (1) + 174 192 1.6927371238 46.0617188719 B2 B2 (3) + 175 132 1.7087156253 46.4965160020 B1 B1 (2) + 176 233 1.7305543689 47.0907784275 A2 A2 (4) + 177 193 1.7586840582 47.8562261884 B2 B2 (3) + 178 234 1.7699341780 48.1623575103 A2 A2 (4) + 179 133 1.7760483447 48.3287324458 B1 B1 (2) + 180 134 1.7982852717 48.9338299918 B1 B1 (2) + 181 67 1.8036728349 49.0804330395 A1 A1 (1) + 182 68 1.8372514083 49.9941524745 A1 A1 (1) + 183 235 1.8431314024 50.1541552474 A2 A2 (4) + 184 194 1.8531006933 50.4254334429 B2 B2 (3) + 185 135 1.8547153017 50.4693691731 B1 B1 (2) + 186 136 1.9122000924 52.0336098511 B1 B1 (2) + 187 69 1.9139248067 52.0805417139 A1 A1 (1) + 188 195 1.9402534202 52.7969797112 B2 B2 (3) + 189 70 1.9776476724 53.8145290446 A1 A1 (1) + 190 196 2.0132639552 54.7836973697 B2 B2 (3) + 191 236 2.0141508655 54.8078314263 A2 A2 (4) + 192 137 2.0813659840 56.6368477855 B1 B1 (2) + 193 71 2.1028298315 57.2209087707 A1 A1 (1) + 194 237 2.1719975397 59.1030577953 A2 A2 (4) + 195 72 2.1889122388 59.5633301599 A1 A1 (1) + 196 197 2.3003837252 62.5966235135 B2 B2 (3) + 197 138 2.3126166914 62.9294994467 B1 B1 (2) + 198 73 2.3767536058 64.6747536143 A1 A1 (1) + 199 74 2.4676477969 67.1481102984 A1 A1 (1) + 200 75 2.5005654391 68.0438448799 A1 A1 (1) + 201 198 2.5221410445 68.6309469499 B2 B2 (3) + 202 199 2.5700667198 69.9350708753 B2 B2 (3) + 203 139 2.6266283286 71.4741904991 B1 B1 (2) + 204 200 2.7532139482 74.9187603264 B2 B2 (3) + 205 140 2.7633963527 75.1958376382 B1 B1 (2) + 206 238 2.8369770475 77.1980701365 A2 A2 (4) + 207 76 2.8637206810 77.9258014004 A1 A1 (1) + 208 141 2.9342680781 79.8454936720 B1 B1 (2) + 209 77 3.0368246623 82.6362002050 A1 A1 (1) + 210 201 3.1224534027 84.9662766882 B2 B2 (3) + 211 78 3.1420058516 85.4983258743 A1 A1 (1) + 212 79 3.2830926871 89.3374938462 A1 A1 (1) + 213 142 3.2891383732 89.5020053275 B1 B1 (2) + 214 143 3.5841373631 97.5293359451 B1 B1 (2) + 215 80 3.5966446288 97.8696759465 A1 A1 (1) + 216 202 3.5996003195 97.9501043811 B2 B2 (3) + 217 239 3.6072341055 98.1578302583 A2 A2 (4) + 218 203 3.6178628682 98.4470535952 B2 B2 (3) + 219 240 3.6410123189 99.0769821744 A2 A2 (4) + 220 144 3.6705960154 99.8819954805 B1 B1 (2) + 221 204 3.6787908948 100.1049894877 B2 B2 (3) + 222 81 3.6910686319 100.4390836993 A1 A1 (1) + 223 145 3.7229160130 101.3056949967 B1 B1 (2) + 224 241 3.7337438869 101.6003364225 A2 A2 (4) + 225 82 3.7354193231 101.6459273614 A1 A1 (1) + 226 146 3.7874790931 103.0625457229 B1 B1 (2) + 227 83 3.7907743377 103.1522138858 A1 A1 (1) + 228 242 3.8123627341 103.7396640178 A2 A2 (4) + 229 205 3.8168496029 103.8617579251 B2 B2 (3) + 230 84 3.8605679823 105.0513955078 A1 A1 (1) + 231 206 3.8736054892 105.4061641066 B2 B2 (3) + 232 85 4.0857978428 111.1802115949 A1 A1 (1) + 233 147 4.1525421901 112.9964176185 B1 B1 (2) + 234 86 4.1529452131 113.0073844317 A1 A1 (1) + 235 207 4.1580534862 113.1463876095 B2 B2 (3) + 236 148 4.2681094066 116.1411614562 B1 B1 (2) + 237 243 4.3087625127 117.2473887115 A2 A2 (4) + 238 87 4.3103564884 117.2907629955 A1 A1 (1) + 239 208 4.4502735560 121.0980999684 B2 B2 (3) + 240 88 4.5166045295 122.9030575187 A1 A1 (1) + 241 89 4.8074428133 130.8171695670 A1 A1 (1) + 242 209 4.8512175758 132.0083414122 B2 B2 (3) + 243 149 4.9423499569 134.4881795739 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 224.98/ 36.58 seconds. +--executable xvscf finished with status 0 in 36.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11406846 AO integrals were read. + 7976542 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 22306273 AO integrals were read. + 16716336 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 43243477 AO integrals were read. + 32321376 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 32303211 AO integrals were read. + 25589760 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5239358 1 114 0.7229457 2 + 2 -1.4879082 1 115 0.7593994 2 + 3 -0.8486644 1 116 0.8892031 2 + 4 -0.8004246 1 117 0.9720233 2 + 5 -0.7118958 1 118 1.0546807 2 + 6 -0.6482104 1 119 1.0910948 2 + 7 -0.6254508 1 120 1.1689967 2 + 8 -0.6012621 1 121 1.2323972 2 + 9 -0.3561086 1 122 1.2774614 2 + 10 -1.5238911 2 123 1.2789492 2 + 11 -0.8249381 2 124 1.3296610 2 + 12 -0.6571325 2 125 1.3944446 2 + 13 -0.6484216 2 126 1.4689110 2 + 14 -0.5978616 2 127 1.6609528 2 + 15 -0.4355984 2 128 1.7087156 2 + 16 -1.4877902 3 129 1.7760483 2 + 17 -0.7982497 3 130 1.7982853 2 + 18 -0.6604025 3 131 1.8547153 2 + 19 -0.6266168 3 132 1.9122001 2 + 20 -0.6109814 3 133 2.0813660 2 + 21 -0.3334443 3 134 2.3126167 2 + 22 -0.6639217 4 135 2.6266283 2 + 23 -0.6168847 4 136 2.7633964 2 + 24 -0.4323523 4 137 2.9342681 2 + 25 0.0001291 1 138 3.2891384 2 + 26 0.0257353 1 139 3.5841374 2 + 27 0.0353020 1 140 3.6705960 2 + 28 0.0841632 1 141 3.7229160 2 + 29 0.0878384 1 142 3.7874791 2 + 30 0.0970495 1 143 4.1525422 2 + 31 0.1364125 1 144 4.2681094 2 + 32 0.1443427 1 145 4.9423500 2 + 33 0.1479685 1 146 0.0298810 3 + 34 0.1627052 1 147 0.0796803 3 + 35 0.1788970 1 148 0.1098412 3 + 36 0.1989076 1 149 0.1227208 3 + 37 0.2300737 1 150 0.1431421 3 + 38 0.2648700 1 151 0.1536415 3 + 39 0.2680684 1 152 0.1639426 3 + 40 0.3220621 1 153 0.2210271 3 + 41 0.3317590 1 154 0.2519665 3 + 42 0.3395006 1 155 0.3083682 3 + 43 0.3774757 1 156 0.3377198 3 + 44 0.4056512 1 157 0.3443784 3 + 45 0.4257148 1 158 0.4377938 3 + 46 0.4629418 1 159 0.4907782 3 + 47 0.4877510 1 160 0.5266721 3 + 48 0.5158837 1 161 0.5561888 3 + 49 0.5600400 1 162 0.6118961 3 + 50 0.6299614 1 163 0.7053601 3 + 51 0.6456695 1 164 0.7565827 3 + 52 0.7086273 1 165 0.8070677 3 + 53 0.7245859 1 166 0.9001726 3 + 54 0.7592060 1 167 0.9810339 3 + 55 0.8102979 1 168 1.0384254 3 + 56 0.9075025 1 169 1.0785062 3 + 57 0.9211047 1 170 1.1680561 3 + 58 0.9540391 1 171 1.1784025 3 + 59 1.0303451 1 172 1.2138005 3 + 60 1.0524002 1 173 1.4069508 3 + 61 1.1349093 1 174 1.4447498 3 + 62 1.1729960 1 175 1.4812869 3 + 63 1.2166860 1 176 1.5730487 3 + 64 1.2609198 1 177 1.6623528 3 + 65 1.2920074 1 178 1.6927371 3 + 66 1.3958742 1 179 1.7586841 3 + 67 1.4056163 1 180 1.8531007 3 + 68 1.4672159 1 181 1.9402534 3 + 69 1.5346167 1 182 2.0132640 3 + 70 1.5766428 1 183 2.3003837 3 + 71 1.6310759 1 184 2.5221410 3 + 72 1.6849275 1 185 2.5700667 3 + 73 1.8036728 1 186 2.7532139 3 + 74 1.8372514 1 187 3.1224534 3 + 75 1.9139248 1 188 3.5996003 3 + 76 1.9776477 1 189 3.6178629 3 + 77 2.1028298 1 190 3.6787909 3 + 78 2.1889122 1 191 3.8168496 3 + 79 2.3767536 1 192 3.8736055 3 + 80 2.4676478 1 193 4.1580535 3 + 81 2.5005654 1 194 4.4502736 3 + 82 2.8637207 1 195 4.8512176 3 + 83 3.0368247 1 196 0.0878196 4 + 84 3.1420059 1 197 0.1129005 4 + 85 3.2830927 1 198 0.1484980 4 + 86 3.5966446 1 199 0.1897457 4 + 87 3.6910686 1 200 0.2143390 4 + 88 3.7354193 1 201 0.3546288 4 + 89 3.7907743 1 202 0.3740746 4 + 90 3.8605680 1 203 0.4281400 4 + 91 4.0857978 1 204 0.5174141 4 + 92 4.1529452 1 205 0.5471559 4 + 93 4.3103565 1 206 0.7184162 4 + 94 4.5166045 1 207 0.7834894 4 + 95 4.8074428 1 208 0.9438606 4 + 96 0.0293824 2 209 1.1189225 4 + 97 0.0883247 2 210 1.1764609 4 + 98 0.1043755 2 211 1.2221827 4 + 99 0.1250115 2 212 1.2602369 4 + 100 0.1386969 2 213 1.3518952 4 + 101 0.1545073 2 214 1.4703465 4 + 102 0.1628908 2 215 1.6661550 4 + 103 0.1910177 2 216 1.7305544 4 + 104 0.2687516 2 217 1.7699342 4 + 105 0.3149398 2 218 1.8431314 4 + 106 0.3326227 2 219 2.0141509 4 + 107 0.3701834 2 220 2.1719975 4 + 108 0.4274044 2 221 2.8369770 4 + 109 0.4404011 2 222 3.6072341 4 + 110 0.4898677 2 223 3.6410123 4 + 111 0.5866601 2 224 3.7337439 4 + 112 0.6101253 2 225 3.8123627 4 + 113 0.6713536 2 226 4.3087625 4 +------------------------------------------------------------------------ + -1.5239358185953855 -1.4879082036838311 -0.84866435164736620 -0.80042463212910686 -0.71189583493636532 -0.64821043754058949 -0.62545078896569950 -0.60126207323114966 -0.35610860214975359 -1.5238911138617814 -0.82493813803775806 -0.65713251674067519 -0.64842162891618271 -0.59786159038186759 -0.43559842727615472 -1.4877901966036435 -0.79824968021296561 -0.66040250933035038 -0.62661680696791311 -0.61098140092282982 -0.33344433486836517 -0.66392165721349405 -0.61688467125761559 -0.43235227029291223 1.2911058738625960E-004 2.5735288742692833E-002 3.5301988174576637E-002 8.4163176646684754E-002 8.7838423030667703E-002 9.7049450963970635E-002 0.13641254444446427 0.14434266028932211 0.14796851108866549 0.16270523870504394 0.17889702814282116 0.19890763460486344 0.23007374783575249 0.26487004063016623 0.26806837667808409 0.32206207808654780 0.33175898170405166 0.33950057149990698 0.37747570614988901 0.40565116973671195 0.42571478824861353 0.46294179584458500 0.48775103311322304 0.51588373268250998 0.56003997970551800 0.62996143051312281 0.64566953557717754 0.70862732917505544 0.72458586683685788 0.75920599441342340 0.81029787795645780 0.90750252586279179 0.92110474768581663 0.95403906245235548 1.0303450972896107 1.0524002226645379 1.1349092978666480 1.1729959716141476 1.2166860240496222 1.2609197789676398 1.2920074181928021 1.3958742180316057 1.4056162606894498 1.4672159058380869 1.5346167334277925 1.5766427831347603 1.6310758554267710 1.6849275096718010 1.8036728349311109 1.8372514083376918 1.9139248066991024 1.9776476724293170 2.1028298315283784 2.1889122388362896 2.3767536057820284 2.4676477969274817 2.5005654390918619 2.8637206809691347 3.0368246623226884 3.1420058516497660 3.2830926870903814 3.5966446287522316 3.6910686319350861 3.7354193231288710 3.7907743376904359 3.8605679822886008 4.0857978427851833 4.1529452130568272 4.3103564883612870 4.5166045295094444 4.8074428133254523 2.9382435737280371E-002 8.8324658528710270E-002 0.10437548278621853 0.12501148110640178 0.13869688819213283 0.15450728726465074 0.16289077107317751 0.19101766368388415 0.26875164134702867 0.31493983954984905 0.33262266313911548 0.37018344459093439 0.42740444635101704 0.44040113645428636 0.48986769867581120 0.58666007451621960 0.61012527326969068 0.67135363635667278 0.72294572735792662 0.75939944295576978 0.88920306216469935 0.97202330427223682 1.0546806592219413 1.0910947517385585 1.1689966698662131 1.2323971507220075 1.2774614092790348 1.2789491916067266 1.3296609689666312 1.3944445659829543 1.4689110173238948 1.6609528063288912 1.7087156253129925 1.7760483447434932 1.7982852717382598 1.8547153017239941 1.9122000923741918 2.0813659839692340 2.3126166913907831 2.6266283286081058 2.7633963526511263 2.9342680781147319 3.2891383731535178 3.5841373630826747 3.6705960153600845 3.7229160130353858 3.7874790931377329 4.1525421900625474 4.2681094066011722 4.9423499568899611 2.9881048179137084E-002 7.9680328382919954E-002 0.10984121260334262 0.12272077804377689 0.14314207072601853 0.15364150320085204 0.16394263528784003 0.22102711017199977 0.25196654164477406 0.30836817812912448 0.33771976514858593 0.34437840632005334 0.43779380791590139 0.49077819014575436 0.52667208573961088 0.55618881831889244 0.61189605199815678 0.70536006075949831 0.75658274643916046 0.80706771822436074 0.90017262354831984 0.98103385578695812 1.0384254407340698 1.0785062113809487 1.1680560920608463 1.1784025321396232 1.2138004539650800 1.4069508275656379 1.4447498143318334 1.4812869372472437 1.5730487362625700 1.6623527798832505 1.6927371238281719 1.7586840582454353 1.8531006932533585 1.9402534202375645 2.0132639551753559 2.3003837252004029 2.5221410444684871 2.5700667197732732 2.7532139481886166 3.1224534026537327 3.5996003195165165 3.6178628682010037 3.6787908948321233 3.8168496029170780 3.8736054891847966 4.1580534861555609 4.4502735560454232 4.8512175758122984 8.7819615278585311E-002 0.11290052965307899 0.14849798099369041 0.18974566358309117 0.21433899552865698 0.35462877512192348 0.37407457894257412 0.42814002132395462 0.51741405638655380 0.54715594374397702 0.71841624579550123 0.78348943883697741 0.94386055313965311 1.1189224641670856 1.1764609332245279 1.2221827181711471 1.2602369094216266 1.3518952108995004 1.4703465262503979 1.6661549884760853 1.7305543689316447 1.7699341780002298 1.8431314024044190 2.0141508654900391 2.1719975396523084 2.8369770474995843 3.6072341054998232 3.6410123189267365 3.7337438868523334 3.8123627341130431 4.3087625126582259 + @CHECKOUT-I, Total execution time (CPU/WALL): 174.18/ 34.18 seconds. +--executable xvtran finished with status 0 in 34.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52761154 + PPPH 24957756 + PPHH 2954712 + PHPH 1551549 + PHHH 367200 + HHHH 11643 + + TOTAL 82604014 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.224297776024 a.u. + E2(AA) = -0.295871492098 a.u. + E2(AB) = -1.301769773584 a.u. + E2(TOT) = -1.893512757780 a.u. + Total MP2 energy = -1715.117810533805 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 197 197]-0.07331 [ 21 21 152 152]-0.06384 [ 24 21 197 152]-0.05806 +[ 21 24 152 197]-0.05806 [ 24 15 197 99] 0.04720 [ 15 24 99 197] 0.04720 +[ 21 15 152 99] 0.04183 [ 15 21 99 152] 0.04183 [ 21 9 152 33] 0.04011 +[ 9 21 33 152] 0.04011 [ 15 15 99 99]-0.03913 [ 24 9 197 33] 0.03827 +[ 9 24 33 197] 0.03827 [ 24 24 197 196]-0.03454 [ 24 24 196 197]-0.03454 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5904576 symmetry allowed elements): 0.7172661845. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 17.37/ 9.02 seconds. +--executable xintprc finished with status 0 in 9.12 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.893512757780 a.u. + The total correlation energy is -1.455243808835 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10668517E+00. + Largest element of DIIS residual : 0.10668517E+00. + The total correlation energy is -1.861171791534 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.15235539E+00. + Largest element of DIIS residual : -0.36756581E-01. + The total correlation energy is -1.689346999555 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.39356556E-01. + Largest element of DIIS residual : -0.12872166E-01. + The total correlation energy is -1.687809742466 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12907946E-01. + Largest element of DIIS residual : -0.77970043E-02. + The total correlation energy is -1.713627064313 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.46802026E-02. + Largest element of DIIS residual : -0.40364151E-02. + The total correlation energy is -1.714234512752 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.33384718E-02. + Largest element of DIIS residual : -0.20684270E-02. + The total correlation energy is -1.713514023552 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.21477262E-02. + Largest element of DIIS residual : 0.11669113E-02. + The total correlation energy is -1.714454900226 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.10783437E-02. + Largest element of DIIS residual : 0.66815555E-03. + The total correlation energy is -1.714685611282 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.54848707E-03. + Largest element of DIIS residual : 0.42630793E-03. + The total correlation energy is -1.714405210994 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.37644416E-03. + Largest element of DIIS residual : 0.29623212E-03. + The total correlation energy is -1.714484555707 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.21606029E-03. + Largest element of DIIS residual : 0.19874207E-03. + The total correlation energy is -1.714481094765 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.16885176E-03. + Largest element of DIIS residual : 0.12441092E-03. + The total correlation energy is -1.714434505528 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.10111745E-03. + Largest element of DIIS residual : 0.75538500E-04. + The total correlation energy is -1.714477100894 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.66043660E-04. + Largest element of DIIS residual : 0.33383952E-04. + The total correlation energy is -1.714471161855 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.42297407E-04. + Largest element of DIIS residual : -0.42372630E-04. + The total correlation energy is -1.714456820564 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.31900137E-04. + Largest element of DIIS residual : -0.31365973E-04. + The total correlation energy is -1.714468636971 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.39584199E-04. + Largest element of DIIS residual : -0.31883162E-04. + The total correlation energy is -1.714462510882 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23437419E-04. + Largest element of DIIS residual : -0.24887642E-04. + The total correlation energy is -1.714462664932 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.24546395E-04. + Largest element of DIIS residual : -0.16964481E-04. + The total correlation energy is -1.714463036985 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.18053064E-04. + Largest element of DIIS residual : -0.12072359E-04. + The total correlation energy is -1.714460413460 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11845106E-04. + Largest element of DIIS residual : -0.84581219E-05. + The total correlation energy is -1.714458719912 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.61712368E-05. + Largest element of DIIS residual : -0.47756204E-05. + The total correlation energy is -1.714459934821 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.49422430E-05. + Largest element of DIIS residual : -0.19061806E-05. + The total correlation energy is -1.714458794808 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.24008640E-05. + Largest element of DIIS residual : 0.18452121E-05. + The total correlation energy is -1.714459959157 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.10351467E-05. + Largest element of DIIS residual : -0.99526918E-06. + The total correlation energy is -1.714459884362 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11642539E-05. + Largest element of DIIS residual : 0.76963001E-06. + The total correlation energy is -1.714459819568 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.71442687E-06. + Largest element of DIIS residual : 0.52651848E-06. + The total correlation energy is -1.714460082508 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.62985935E-06. + Largest element of DIIS residual : 0.74448351E-06. + The total correlation energy is -1.714460245706 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.59160326E-06. + Largest element of DIIS residual : 0.50095787E-06. + The total correlation energy is -1.714460200884 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.50199360E-06. + Largest element of DIIS residual : 0.42149143E-06. + The total correlation energy is -1.714460389932 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.26140168E-06. + Largest element of DIIS residual : 0.30270220E-06. + The total correlation energy is -1.714460333594 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.32382611E-06. + Largest element of DIIS residual : 0.26323307E-06. + The total correlation energy is -1.714460314193 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.21357425E-06. + Largest element of DIIS residual : 0.12838908E-06. + The total correlation energy is -1.714460339602 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.11943543E-06. + Largest element of DIIS residual : 0.76319976E-07. + The total correlation energy is -1.714460336844 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.70427389E-07. + Largest element of DIIS residual : 0.68617464E-07. + Amplitude equations converged in 35iterations. + The total correlation energy is -1.714460324825 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 8 41 ]-0.10302 [ 15 99 ] 0.09211 [ 24 197 ]-0.06069 +[ 8 37 ] 0.06025 [ 21 152 ]-0.05398 [ 15 98 ]-0.04952 +[ 22 197 ]-0.04904 [ 8 40 ] 0.04697 [ 9 25 ] 0.04645 +[ 8 39 ] 0.04558 [ 8 44 ]-0.04404 [ 9 33 ] 0.04207 +[ 12 99 ] 0.04203 [ 15 97 ] 0.04176 [ 19 152 ]-0.03878 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1332 symmetry allowed elements): 0.3035070781. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 197 197]-0.05315 [ 21 21 152 152]-0.04259 [ 24 21 197 152]-0.03179 +[ 21 24 152 197]-0.03179 [ 15 15 99 99]-0.03171 [ 24 15 197 99] 0.02956 +[ 15 24 99 197] 0.02956 [ 24 8 197 41] 0.02621 [ 8 24 41 197] 0.02621 +[ 24 24 197 196]-0.02529 [ 24 24 196 197]-0.02529 [ 21 9 152 33] 0.02491 +[ 9 21 33 152] 0.02491 [ 9 9 25 25]-0.02481 [ 9 9 33 33]-0.02478 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5904576 symmetry allowed elements): 0.6944214343. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.893512757780 -1715.117810533805 DIIS + 1 -1.455243808835 -1714.679541584859 DIIS + 2 -1.861171791534 -1715.085469567558 DIIS + 3 -1.689346999555 -1714.913644775579 DIIS + 4 -1.687809742466 -1714.912107518491 DIIS + 5 -1.713627064313 -1714.937924840337 DIIS + 6 -1.714234512752 -1714.938532288776 DIIS + 7 -1.713514023552 -1714.937811799576 DIIS + 8 -1.714454900226 -1714.938752676250 DIIS + 9 -1.714685611282 -1714.938983387306 DIIS + 10 -1.714405210994 -1714.938702987018 DIIS + 11 -1.714484555707 -1714.938782331731 DIIS + 12 -1.714481094765 -1714.938778870790 DIIS + 13 -1.714434505528 -1714.938732281552 DIIS + 14 -1.714477100894 -1714.938774876918 DIIS + 15 -1.714471161855 -1714.938768937880 DIIS + 16 -1.714456820564 -1714.938754596588 DIIS + 17 -1.714468636971 -1714.938766412995 DIIS + 18 -1.714462510882 -1714.938760286906 DIIS + 19 -1.714462664932 -1714.938760440956 DIIS + 20 -1.714463036985 -1714.938760813009 DIIS + 21 -1.714460413460 -1714.938758189484 DIIS + 22 -1.714458719912 -1714.938756495937 DIIS + 23 -1.714459934821 -1714.938757710846 DIIS + 24 -1.714458794808 -1714.938756570833 DIIS + 25 -1.714459959157 -1714.938757735181 DIIS + 26 -1.714459884362 -1714.938757660386 DIIS + 27 -1.714459819568 -1714.938757595593 DIIS + 28 -1.714460082508 -1714.938757858532 DIIS + 29 -1.714460245706 -1714.938758021730 DIIS + 30 -1.714460200884 -1714.938757976909 DIIS + 31 -1.714460389932 -1714.938758165956 DIIS + 32 -1.714460333594 -1714.938758109618 DIIS + 33 -1.714460314193 -1714.938758090218 DIIS + 34 -1.714460339602 -1714.938758115626 DIIS + 35 -1.714460324825 -1714.938758100850 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.938758100850 + E(CCSD + T(CCSD)) = -1715.094612183746 + E(CCSD(T)) = -1715.054722005124 + @CHECKOUT-I, Total execution time (CPU/WALL): 66179.86/ 2117.28 seconds. +--executable xvcc finished with status 0 in 2117.33 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.87550370E-01. + Largest element of DIIS residual : 0.87550370E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.92260937E-01. + Largest element of DIIS residual : -0.89494767E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.17437525E-01. + Largest element of DIIS residual : -0.10351852E-01. + Convergence information after 4 iterations: + Largest element of residual vector : -0.78317490E-02. + Largest element of DIIS residual : -0.50305586E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.73899095E-02. + Largest element of DIIS residual : -0.60655696E-02. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47525894E-02. + Largest element of DIIS residual : -0.36003020E-02. + Convergence information after 7 iterations: + Largest element of residual vector : -0.42177030E-02. + Largest element of DIIS residual : -0.24995171E-02. + Convergence information after 8 iterations: + Largest element of residual vector : -0.24625352E-02. + Largest element of DIIS residual : -0.16942896E-02. + Convergence information after 9 iterations: + Largest element of residual vector : -0.14772805E-02. + Largest element of DIIS residual : -0.78560610E-03. + Convergence information after 10 iterations: + Largest element of residual vector : -0.83984020E-03. + Largest element of DIIS residual : 0.38520309E-03. + Convergence information after 11 iterations: + Largest element of residual vector : -0.38995134E-03. + Largest element of DIIS residual : 0.26874908E-03. + Convergence information after 12 iterations: + Largest element of residual vector : 0.23070418E-03. + Largest element of DIIS residual : 0.16385112E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14801458E-03. + Largest element of DIIS residual : -0.10071667E-03. + Convergence information after 14 iterations: + Largest element of residual vector : 0.88970628E-04. + Largest element of DIIS residual : 0.69629052E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.89432874E-04. + Largest element of DIIS residual : -0.74465661E-04. + Convergence information after 16 iterations: + Largest element of residual vector : -0.67495461E-04. + Largest element of DIIS residual : -0.63591365E-04. + Convergence information after 17 iterations: + Largest element of residual vector : -0.62029518E-04. + Largest element of DIIS residual : -0.52671306E-04. + Convergence information after 18 iterations: + Largest element of residual vector : -0.52875444E-04. + Largest element of DIIS residual : -0.44487284E-04. + Convergence information after 19 iterations: + Largest element of residual vector : -0.38515425E-04. + Largest element of DIIS residual : -0.29346191E-04. + Convergence information after 20 iterations: + Largest element of residual vector : -0.32058896E-04. + Largest element of DIIS residual : -0.22379633E-04. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17904913E-04. + Largest element of DIIS residual : -0.98026107E-05. + Convergence information after 22 iterations: + Largest element of residual vector : -0.12973773E-04. + Largest element of DIIS residual : -0.52071351E-05. + Convergence information after 23 iterations: + Largest element of residual vector : -0.46031092E-05. + Largest element of DIIS residual : 0.31637046E-05. + Convergence information after 24 iterations: + Largest element of residual vector : -0.30766171E-05. + Largest element of DIIS residual : 0.23176168E-05. + Convergence information after 25 iterations: + Largest element of residual vector : -0.23966887E-05. + Largest element of DIIS residual : -0.19823059E-05. + Convergence information after 26 iterations: + Largest element of residual vector : -0.14810589E-05. + Largest element of DIIS residual : -0.11264208E-05. + Convergence information after 27 iterations: + Largest element of residual vector : -0.15240861E-05. + Largest element of DIIS residual : -0.13546660E-05. + Convergence information after 28 iterations: + Largest element of residual vector : -0.11044390E-05. + Largest element of DIIS residual : -0.10294970E-05. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10527867E-05. + Largest element of DIIS residual : -0.81940498E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.75575943E-06. + Largest element of DIIS residual : -0.63083733E-06. + Convergence information after 31 iterations: + Largest element of residual vector : -0.61474950E-06. + Largest element of DIIS residual : -0.40185866E-06. + Convergence information after 32 iterations: + Largest element of residual vector : -0.45525832E-06. + Largest element of DIIS residual : -0.30250260E-06. + Convergence information after 33 iterations: + Largest element of residual vector : -0.22830096E-06. + Largest element of DIIS residual : -0.14657384E-06. + Convergence information after 34 iterations: + Largest element of residual vector : -0.18363217E-06. + Largest element of DIIS residual : -0.11018425E-06. + Convergence information after 35 iterations: + Largest element of residual vector : -0.78510171E-07. + Largest element of DIIS residual : -0.69911120E-07. + Amplitude equations converged in 35 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4648.81/ 186.92 seconds. +--executable xlambda finished with status 0 in 186.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 89 + 2 60 + 3 60 + 4 34 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2408117 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 18 MB of main memory. + Initialization and symmetry analysis required 0.023 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.224297776024287 0.0000000000D+00 + + + calling reload -8998386084150 -8998386084393 -8998386016841 -8998385957792 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000199 + E(SCF)= -1713.224297776024287 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3293471765 -7111.1330596910 A1 A1 (1) + 2 2 -31.8945214616 -867.8940518506 A1 A1 (1) + 3 90 -27.3862189730 -745.2169043516 B1 B1 (2) + 4 150 -27.3740838209 -744.8866900746 B2 B2 (3) + 5 3 -27.3625876539 -744.5738634676 A1 A1 (1) + 6 91 -20.6908893724 -563.0277235999 E B1 (2) + 7 4 -20.6908884512 -563.0276985327 E A1 (1) + 8 151 -20.6561195505 -562.0815886445 E B2 (3) + 9 5 -20.6561192762 -562.0815811797 E A1 (1) + 10 92 -11.4098563128 -310.4779746661 E B1 (2) + 11 6 -11.4098531465 -310.4778885075 E A1 (1) + 12 7 -11.3872629492 -309.8631779879 E A1 (1) + 13 152 -11.3872619654 -309.8631512161 E B2 (3) + 14 8 -4.0853157569 -111.1670933723 A1 A1 (1) + 15 93 -2.6802770159 -72.9340454977 B1 B1 (2) + 16 153 -2.6716547640 -72.6994220968 B2 B2 (3) + 17 9 -2.6524599475 -72.1771045837 A1 A1 (1) + 18 10 -1.5239358186 -41.4684018368 A1 A1 (1) + 19 94 -1.5238911139 -41.4671853591 B1 B1 (2) + 20 11 -1.4879082037 -40.4880405944 A1 A1 (1) + 21 154 -1.4877901966 -40.4848294585 B2 B2 (3) + 22 12 -0.8486643516 -23.0933310506 A1 A1 (1) + 23 95 -0.8249381380 -22.4477079554 B1 B1 (2) + 24 13 -0.8004246321 -21.7806615477 A1 A1 (1) + 25 155 -0.7982496802 -21.7214780972 B2 B2 (3) + 26 14 -0.7118958349 -19.3716705053 A1 A1 (1) + 27 210 -0.6639216572 -18.0662267620 A2 A2 (4) + 28 156 -0.6604025093 -17.9704658797 B2 B2 (3) + 29 96 -0.6571325167 -17.8814848576 B1 B1 (2) + 30 97 -0.6484216289 -17.6444495493 B1 B1 (2) + 31 15 -0.6482104375 -17.6387027398 A1 A1 (1) + 32 157 -0.6266168070 -17.0511101793 B2 B2 (3) + 33 16 -0.6254507890 -17.0193812164 A1 A1 (1) + 34 211 -0.6168846713 -16.7862853032 A2 A2 (4) + 35 158 -0.6109814009 -16.6256491508 B2 B2 (3) + 36 17 -0.6012620732 -16.3611727986 A1 A1 (1) + 37 98 -0.5978615904 -16.2686409560 B1 B1 (2) + 38 99 -0.4355984273 -11.8532358130 B1 B1 (2) + 39 212 -0.4323522703 -11.7649033908 A2 A2 (4) + 40 18 -0.3561086021 -9.6902077051 A1 A1 (1) + 41 159 -0.3334443349 -9.0734816387 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0001291106 0.0035132777 A1 A1 (1) + 43 20 0.0257352887 0.7002928089 A1 A1 (1) + 44 100 0.0293824357 0.7995367241 B1 B1 (2) + 45 160 0.0298810482 0.8131046584 B2 B2 (3) + 46 21 0.0353019882 0.9606159350 A1 A1 (1) + 47 161 0.0796803284 2.1682119651 B2 B2 (3) + 48 22 0.0841631766 2.2901964679 A1 A1 (1) + 49 213 0.0878196153 2.3896932214 A2 A2 (4) + 50 23 0.0878384230 2.3902050063 A1 A1 (1) + 51 101 0.0883246585 2.4034361469 B1 B1 (2) + 52 24 0.0970494510 2.6408498189 A1 A1 (1) + 53 102 0.1043754828 2.8402012797 B1 B1 (2) + 54 162 0.1098412126 2.9889313493 B2 B2 (3) + 55 214 0.1129005297 3.0721795985 A2 A2 (4) + 56 163 0.1227207780 3.3394021425 B2 B2 (3) + 57 103 0.1250114811 3.4017353418 B1 B1 (2) + 58 25 0.1364125444 3.7119740474 A1 A1 (1) + 59 104 0.1386968882 3.7741342010 B1 B1 (2) + 60 164 0.1431420707 3.8950937672 B2 B2 (3) + 61 26 0.1443426603 3.9277634701 A1 A1 (1) + 62 27 0.1479685111 4.0264278864 A1 A1 (1) + 63 215 0.1484979810 4.0408354949 A2 A2 (4) + 64 165 0.1536415032 4.1807978498 B2 B2 (3) + 65 105 0.1545072873 4.2043570319 B1 B1 (2) + 66 28 0.1627052387 4.4274346316 A1 A1 (1) + 67 106 0.1628907711 4.4324832240 B1 B1 (2) + 68 166 0.1639426353 4.4611059044 B2 B2 (3) + 69 29 0.1788970281 4.8680356219 A1 A1 (1) + 70 216 0.1897456636 5.1632420002 A2 A2 (4) + 71 107 0.1910176637 5.1978548827 B1 B1 (2) + 72 30 0.1989076346 5.4125519064 A1 A1 (1) + 73 217 0.2143389955 5.8324605849 A2 A2 (4) + 74 167 0.2210271102 6.0144534367 B2 B2 (3) + 75 31 0.2300737478 6.2606249626 A1 A1 (1) + 76 168 0.2519665416 6.8563581687 B2 B2 (3) + 77 32 0.2648700406 7.2074802268 A1 A1 (1) + 78 33 0.2680683767 7.2945113752 A1 A1 (1) + 79 108 0.2687516413 7.3131039521 B1 B1 (2) + 80 169 0.3083681781 8.3911247234 B2 B2 (3) + 81 109 0.3149398395 8.5699487219 B1 B1 (2) + 82 34 0.3220620781 8.7637546854 A1 A1 (1) + 83 35 0.3317589817 9.0276208475 A1 A1 (1) + 84 110 0.3326226631 9.0511228142 B1 B1 (2) + 85 170 0.3377197651 9.1898220112 B2 B2 (3) + 86 36 0.3395005715 9.2382802156 A1 A1 (1) + 87 171 0.3443784063 9.3710128491 B2 B2 (3) + 88 218 0.3546287751 9.6499395645 A2 A2 (4) + 89 111 0.3701834446 10.0732036391 B1 B1 (2) + 90 219 0.3740745789 10.1790867878 A2 A2 (4) + 91 37 0.3774757061 10.2716361642 A1 A1 (1) + 92 38 0.4056511697 11.0383295064 A1 A1 (1) + 93 39 0.4257147882 11.5842883221 A1 A1 (1) + 94 112 0.4274044464 11.6302662565 B1 B1 (2) + 95 220 0.4281400213 11.6502822691 A2 A2 (4) + 96 172 0.4377938079 11.9129751573 B2 B2 (3) + 97 113 0.4404011365 11.9839241739 B1 B1 (2) + 98 40 0.4629417958 12.5972866986 A1 A1 (1) + 99 41 0.4877510331 13.2723803658 A1 A1 (1) + 100 114 0.4898676987 13.3299777639 B1 B1 (2) + 101 173 0.4907781901 13.3547534964 B2 B2 (3) + 102 42 0.5158837327 14.0379100398 A1 A1 (1) + 103 221 0.5174140564 14.0795522649 A2 A2 (4) + 104 174 0.5266720857 14.3314760511 B2 B2 (3) + 105 222 0.5471559437 14.8888701648 A2 A2 (4) + 106 175 0.5561888183 15.1346671781 B2 B2 (3) + 107 43 0.5600399797 15.2394626071 A1 A1 (1) + 108 115 0.5866600745 15.9638322131 B1 B1 (2) + 109 116 0.6101252733 16.6023527330 B1 B1 (2) + 110 176 0.6118960520 16.6505380719 B2 B2 (3) + 111 44 0.6299614305 17.1421220129 A1 A1 (1) + 112 45 0.6456695356 17.5695612823 A1 A1 (1) + 113 117 0.6713536364 18.2684611959 B1 B1 (2) + 114 177 0.7053600608 19.1938230484 B2 B2 (3) + 115 46 0.7086273292 19.2827299419 A1 A1 (1) + 116 223 0.7184162458 19.5490999051 A2 A2 (4) + 117 118 0.7229457274 19.6723533645 B1 B1 (2) + 118 47 0.7245858668 19.7169838287 A1 A1 (1) + 119 178 0.7565827464 20.5876631872 B2 B2 (3) + 120 48 0.7592059944 20.6590453936 A1 A1 (1) + 121 119 0.7593994430 20.6643093960 B1 B1 (2) + 122 224 0.7834894388 21.3198315100 A2 A2 (4) + 123 179 0.8070677182 21.9614291104 B2 B2 (3) + 124 49 0.8102978780 22.0493262253 A1 A1 (1) + 125 120 0.8892030622 24.1964454450 B1 B1 (2) + 126 180 0.9001726235 24.4949423856 B2 B2 (3) + 127 50 0.9075025259 24.6943991677 A1 A1 (1) + 128 51 0.9211047477 25.0645344408 A1 A1 (1) + 129 225 0.9438605531 25.6837513876 A2 A2 (4) + 130 52 0.9540390625 25.9607227070 A1 A1 (1) + 131 121 0.9720233043 26.4500988063 B1 B1 (2) + 132 181 0.9810338558 26.6952883782 B2 B2 (3) + 133 53 1.0303450973 28.0371154767 A1 A1 (1) + 134 182 1.0384254407 28.2569928001 B2 B2 (3) + 135 54 1.0524002227 28.6372659492 A1 A1 (1) + 136 122 1.0546806592 28.6993197827 B1 B1 (2) + 137 183 1.0785062114 29.3476460172 B2 B2 (3) + 138 123 1.0910947517 29.6901976153 B1 B1 (2) + 139 226 1.1189224642 30.4474281673 A2 A2 (4) + 140 55 1.1349092979 30.8824520285 A1 A1 (1) + 141 184 1.1680560921 31.7844221538 B2 B2 (3) + 142 124 1.1689966699 31.8100165771 B1 B1 (2) + 143 56 1.1729959716 31.9188431102 A1 A1 (1) + 144 227 1.1764609332 32.0131295091 A2 A2 (4) + 145 185 1.1784025321 32.0659631016 B2 B2 (3) + 146 186 1.2138004540 33.0291895239 B2 B2 (3) + 147 57 1.2166860240 33.1077098778 A1 A1 (1) + 148 228 1.2221827182 33.2572825290 A2 A2 (4) + 149 125 1.2323971507 33.5352313694 B1 B1 (2) + 150 229 1.2602369094 34.2927897171 A2 A2 (4) + 151 58 1.2609197790 34.3113715421 A1 A1 (1) + 152 126 1.2774614093 34.7614921866 B1 B1 (2) + 153 127 1.2789491916 34.8019768019 B1 B1 (2) + 154 59 1.2920074182 35.1573092121 A1 A1 (1) + 155 128 1.3296609690 36.1819144186 B1 B1 (2) + 156 230 1.3518952109 36.7869389004 A2 A2 (4) + 157 129 1.3944445660 37.9447657150 B1 B1 (2) + 158 60 1.3958742180 37.9836685250 A1 A1 (1) + 159 61 1.4056162607 38.2487629829 A1 A1 (1) + 160 187 1.4069508276 38.2850783938 B2 B2 (3) + 161 188 1.4447498143 39.3136411149 B2 B2 (3) + 162 62 1.4672159058 39.9249745443 A1 A1 (1) + 163 130 1.4689110173 39.9711008729 B1 B1 (2) + 164 231 1.4703465263 40.0101630567 A2 A2 (4) + 165 189 1.4812869372 40.3078667748 B2 B2 (3) + 166 63 1.5346167334 41.7590443054 A1 A1 (1) + 167 190 1.5730487363 42.8048322693 B2 B2 (3) + 168 64 1.5766427831 42.9026312567 A1 A1 (1) + 169 65 1.6310758554 44.3838304565 A1 A1 (1) + 170 131 1.6609528063 45.1968236223 B1 B1 (2) + 171 191 1.6623527799 45.2349188395 B2 B2 (3) + 172 232 1.6661549885 45.3383821952 A2 A2 (4) + 173 66 1.6849275097 45.8492084669 A1 A1 (1) + 174 192 1.6927371238 46.0617188719 B2 B2 (3) + 175 132 1.7087156253 46.4965160020 B1 B1 (2) + 176 233 1.7305543689 47.0907784275 A2 A2 (4) + 177 193 1.7586840582 47.8562261884 B2 B2 (3) + 178 234 1.7699341780 48.1623575103 A2 A2 (4) + 179 133 1.7760483447 48.3287324458 B1 B1 (2) + 180 134 1.7982852717 48.9338299918 B1 B1 (2) + 181 67 1.8036728349 49.0804330395 A1 A1 (1) + 182 68 1.8372514083 49.9941524745 A1 A1 (1) + 183 235 1.8431314024 50.1541552474 A2 A2 (4) + 184 194 1.8531006933 50.4254334429 B2 B2 (3) + 185 135 1.8547153017 50.4693691731 B1 B1 (2) + 186 136 1.9122000924 52.0336098511 B1 B1 (2) + 187 69 1.9139248067 52.0805417139 A1 A1 (1) + 188 195 1.9402534202 52.7969797112 B2 B2 (3) + 189 70 1.9776476724 53.8145290446 A1 A1 (1) + 190 196 2.0132639552 54.7836973697 B2 B2 (3) + 191 236 2.0141508655 54.8078314263 A2 A2 (4) + 192 137 2.0813659840 56.6368477855 B1 B1 (2) + 193 71 2.1028298315 57.2209087707 A1 A1 (1) + 194 237 2.1719975397 59.1030577953 A2 A2 (4) + 195 72 2.1889122388 59.5633301599 A1 A1 (1) + 196 197 2.3003837252 62.5966235135 B2 B2 (3) + 197 138 2.3126166914 62.9294994467 B1 B1 (2) + 198 73 2.3767536058 64.6747536143 A1 A1 (1) + 199 74 2.4676477969 67.1481102984 A1 A1 (1) + 200 75 2.5005654391 68.0438448799 A1 A1 (1) + 201 198 2.5221410445 68.6309469499 B2 B2 (3) + 202 199 2.5700667198 69.9350708753 B2 B2 (3) + 203 139 2.6266283286 71.4741904991 B1 B1 (2) + 204 200 2.7532139482 74.9187603264 B2 B2 (3) + 205 140 2.7633963527 75.1958376382 B1 B1 (2) + 206 238 2.8369770475 77.1980701365 A2 A2 (4) + 207 76 2.8637206810 77.9258014004 A1 A1 (1) + 208 141 2.9342680781 79.8454936720 B1 B1 (2) + 209 77 3.0368246623 82.6362002050 A1 A1 (1) + 210 201 3.1224534027 84.9662766882 B2 B2 (3) + 211 78 3.1420058516 85.4983258743 A1 A1 (1) + 212 79 3.2830926871 89.3374938462 A1 A1 (1) + 213 142 3.2891383732 89.5020053275 B1 B1 (2) + 214 143 3.5841373631 97.5293359451 B1 B1 (2) + 215 80 3.5966446288 97.8696759465 A1 A1 (1) + 216 202 3.5996003195 97.9501043811 B2 B2 (3) + 217 239 3.6072341055 98.1578302583 A2 A2 (4) + 218 203 3.6178628682 98.4470535952 B2 B2 (3) + 219 240 3.6410123189 99.0769821744 A2 A2 (4) + 220 144 3.6705960154 99.8819954805 B1 B1 (2) + 221 204 3.6787908948 100.1049894877 B2 B2 (3) + 222 81 3.6910686319 100.4390836993 A1 A1 (1) + 223 145 3.7229160130 101.3056949967 B1 B1 (2) + 224 241 3.7337438869 101.6003364225 A2 A2 (4) + 225 82 3.7354193231 101.6459273614 A1 A1 (1) + 226 146 3.7874790931 103.0625457229 B1 B1 (2) + 227 83 3.7907743377 103.1522138858 A1 A1 (1) + 228 242 3.8123627341 103.7396640178 A2 A2 (4) + 229 205 3.8168496029 103.8617579251 B2 B2 (3) + 230 84 3.8605679823 105.0513955078 A1 A1 (1) + 231 206 3.8736054892 105.4061641066 B2 B2 (3) + 232 85 4.0857978428 111.1802115949 A1 A1 (1) + 233 147 4.1525421901 112.9964176185 B1 B1 (2) + 234 86 4.1529452131 113.0073844317 A1 A1 (1) + 235 207 4.1580534862 113.1463876095 B2 B2 (3) + 236 148 4.2681094066 116.1411614562 B1 B1 (2) + 237 243 4.3087625127 117.2473887115 A2 A2 (4) + 238 87 4.3103564884 117.2907629955 A1 A1 (1) + 239 208 4.4502735560 121.0980999684 B2 B2 (3) + 240 88 4.5166045295 122.9030575187 A1 A1 (1) + 241 89 4.8074428133 130.8171695670 A1 A1 (1) + 242 209 4.8512175758 132.0083414122 B2 B2 (3) + 243 149 4.9423499569 134.4881795739 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.44/ 1.45 seconds. +--executable xvscf finished with status 0 in 1.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11406846 AO integrals were read. + 11550055 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 22306273 AO integrals were read. + 22567875 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 43243477 AO integrals were read. + 43746231 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 32303211 AO integrals were read. + 32680800 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3293472 1 123 0.3326227 2 + 2 -31.8945215 1 124 0.3701834 2 + 3 -27.3625877 1 125 0.4274044 2 + 4 -20.6908885 1 126 0.4404011 2 + 5 -20.6561193 1 127 0.4898677 2 + 6 -11.4098531 1 128 0.5866601 2 + 7 -11.3872629 1 129 0.6101253 2 + 8 -4.0853158 1 130 0.6713536 2 + 9 -2.6524599 1 131 0.7229457 2 + 10 -1.5239358 1 132 0.7593994 2 + 11 -1.4879082 1 133 0.8892031 2 + 12 -0.8486644 1 134 0.9720233 2 + 13 -0.8004246 1 135 1.0546807 2 + 14 -0.7118958 1 136 1.0910948 2 + 15 -0.6482104 1 137 1.1689967 2 + 16 -0.6254508 1 138 1.2323972 2 + 17 -0.6012621 1 139 1.2774614 2 + 18 -0.3561086 1 140 1.2789492 2 + 19 -27.3862190 2 141 1.3296610 2 + 20 -20.6908894 2 142 1.3944446 2 + 21 -11.4098563 2 143 1.4689110 2 + 22 -2.6802770 2 144 1.6609528 2 + 23 -1.5238911 2 145 1.7087156 2 + 24 -0.8249381 2 146 1.7760483 2 + 25 -0.6571325 2 147 1.7982853 2 + 26 -0.6484216 2 148 1.8547153 2 + 27 -0.5978616 2 149 1.9122001 2 + 28 -0.4355984 2 150 2.0813660 2 + 29 -27.3740838 3 151 2.3126167 2 + 30 -20.6561196 3 152 2.6266283 2 + 31 -11.3872620 3 153 2.7633964 2 + 32 -2.6716548 3 154 2.9342681 2 + 33 -1.4877902 3 155 3.2891384 2 + 34 -0.7982497 3 156 3.5841374 2 + 35 -0.6604025 3 157 3.6705960 2 + 36 -0.6266168 3 158 3.7229160 2 + 37 -0.6109814 3 159 3.7874791 2 + 38 -0.3334443 3 160 4.1525422 2 + 39 -0.6639217 4 161 4.2681094 2 + 40 -0.6168847 4 162 4.9423500 2 + 41 -0.4323523 4 163 0.0298810 3 + 42 0.0001291 1 164 0.0796803 3 + 43 0.0257353 1 165 0.1098412 3 + 44 0.0353020 1 166 0.1227208 3 + 45 0.0841632 1 167 0.1431421 3 + 46 0.0878384 1 168 0.1536415 3 + 47 0.0970495 1 169 0.1639426 3 + 48 0.1364125 1 170 0.2210271 3 + 49 0.1443427 1 171 0.2519665 3 + 50 0.1479685 1 172 0.3083682 3 + 51 0.1627052 1 173 0.3377198 3 + 52 0.1788970 1 174 0.3443784 3 + 53 0.1989076 1 175 0.4377938 3 + 54 0.2300737 1 176 0.4907782 3 + 55 0.2648700 1 177 0.5266721 3 + 56 0.2680684 1 178 0.5561888 3 + 57 0.3220621 1 179 0.6118961 3 + 58 0.3317590 1 180 0.7053601 3 + 59 0.3395006 1 181 0.7565827 3 + 60 0.3774757 1 182 0.8070677 3 + 61 0.4056512 1 183 0.9001726 3 + 62 0.4257148 1 184 0.9810339 3 + 63 0.4629418 1 185 1.0384254 3 + 64 0.4877510 1 186 1.0785062 3 + 65 0.5158837 1 187 1.1680561 3 + 66 0.5600400 1 188 1.1784025 3 + 67 0.6299614 1 189 1.2138005 3 + 68 0.6456695 1 190 1.4069508 3 + 69 0.7086273 1 191 1.4447498 3 + 70 0.7245859 1 192 1.4812869 3 + 71 0.7592060 1 193 1.5730487 3 + 72 0.8102979 1 194 1.6623528 3 + 73 0.9075025 1 195 1.6927371 3 + 74 0.9211047 1 196 1.7586841 3 + 75 0.9540391 1 197 1.8531007 3 + 76 1.0303451 1 198 1.9402534 3 + 77 1.0524002 1 199 2.0132640 3 + 78 1.1349093 1 200 2.3003837 3 + 79 1.1729960 1 201 2.5221410 3 + 80 1.2166860 1 202 2.5700667 3 + 81 1.2609198 1 203 2.7532139 3 + 82 1.2920074 1 204 3.1224534 3 + 83 1.3958742 1 205 3.5996003 3 + 84 1.4056163 1 206 3.6178629 3 + 85 1.4672159 1 207 3.6787909 3 + 86 1.5346167 1 208 3.8168496 3 + 87 1.5766428 1 209 3.8736055 3 + 88 1.6310759 1 210 4.1580535 3 + 89 1.6849275 1 211 4.4502736 3 + 90 1.8036728 1 212 4.8512176 3 + 91 1.8372514 1 213 0.0878196 4 + 92 1.9139248 1 214 0.1129005 4 + 93 1.9776477 1 215 0.1484980 4 + 94 2.1028298 1 216 0.1897457 4 + 95 2.1889122 1 217 0.2143390 4 + 96 2.3767536 1 218 0.3546288 4 + 97 2.4676478 1 219 0.3740746 4 + 98 2.5005654 1 220 0.4281400 4 + 99 2.8637207 1 221 0.5174141 4 + 100 3.0368247 1 222 0.5471559 4 + 101 3.1420059 1 223 0.7184162 4 + 102 3.2830927 1 224 0.7834894 4 + 103 3.5966446 1 225 0.9438606 4 + 104 3.6910686 1 226 1.1189225 4 + 105 3.7354193 1 227 1.1764609 4 + 106 3.7907743 1 228 1.2221827 4 + 107 3.8605680 1 229 1.2602369 4 + 108 4.0857978 1 230 1.3518952 4 + 109 4.1529452 1 231 1.4703465 4 + 110 4.3103565 1 232 1.6661550 4 + 111 4.5166045 1 233 1.7305544 4 + 112 4.8074428 1 234 1.7699342 4 + 113 0.0293824 2 235 1.8431314 4 + 114 0.0883247 2 236 2.0141509 4 + 115 0.1043755 2 237 2.1719975 4 + 116 0.1250115 2 238 2.8369770 4 + 117 0.1386969 2 239 3.6072341 4 + 118 0.1545073 2 240 3.6410123 4 + 119 0.1628908 2 241 3.7337439 4 + 120 0.1910177 2 242 3.8123627 4 + 121 0.2687516 2 243 4.3087625 4 + 122 0.3149398 2 +------------------------------------------------------------------------ + -261.32934717648368 -31.894521461579362 -27.362587653945390 -20.690888451218260 -20.656119276157860 -11.409853146513898 -11.387262949223516 -4.0853157569458842 -2.6524599474673982 -1.5239358185953855 -1.4879082036838311 -0.84866435164736620 -0.80042463212910686 -0.71189583493636532 -0.64821043754058949 -0.62545078896569950 -0.60126207323114966 -0.35610860214975359 -27.386218973035636 -20.690889372418013 -11.409856312785978 -2.6802770158932159 -1.5238911138617814 -0.82493813803775806 -0.65713251674067519 -0.64842162891618271 -0.59786159038186759 -0.43559842727615472 -27.374083820912468 -20.656119550487123 -11.387261965376855 -2.6716547640416284 -1.4877901966036435 -0.79824968021296561 -0.66040250933035038 -0.62661680696791311 -0.61098140092282982 -0.33344433486836517 -0.66392165721349405 -0.61688467125761559 -0.43235227029291223 1.2911058738625960E-004 2.5735288742692833E-002 3.5301988174576637E-002 8.4163176646684754E-002 8.7838423030667703E-002 9.7049450963970635E-002 0.13641254444446427 0.14434266028932211 0.14796851108866549 0.16270523870504394 0.17889702814282116 0.19890763460486344 0.23007374783575249 0.26487004063016623 0.26806837667808409 0.32206207808654780 0.33175898170405166 0.33950057149990698 0.37747570614988901 0.40565116973671195 0.42571478824861353 0.46294179584458500 0.48775103311322304 0.51588373268250998 0.56003997970551800 0.62996143051312281 0.64566953557717754 0.70862732917505544 0.72458586683685788 0.75920599441342340 0.81029787795645780 0.90750252586279179 0.92110474768581663 0.95403906245235548 1.0303450972896107 1.0524002226645379 1.1349092978666480 1.1729959716141476 1.2166860240496222 1.2609197789676398 1.2920074181928021 1.3958742180316057 1.4056162606894498 1.4672159058380869 1.5346167334277925 1.5766427831347603 1.6310758554267710 1.6849275096718010 1.8036728349311109 1.8372514083376918 1.9139248066991024 1.9776476724293170 2.1028298315283784 2.1889122388362896 2.3767536057820284 2.4676477969274817 2.5005654390918619 2.8637206809691347 3.0368246623226884 3.1420058516497660 3.2830926870903814 3.5966446287522316 3.6910686319350861 3.7354193231288710 3.7907743376904359 3.8605679822886008 4.0857978427851833 4.1529452130568272 4.3103564883612870 4.5166045295094444 4.8074428133254523 2.9382435737280371E-002 8.8324658528710270E-002 0.10437548278621853 0.12501148110640178 0.13869688819213283 0.15450728726465074 0.16289077107317751 0.19101766368388415 0.26875164134702867 0.31493983954984905 0.33262266313911548 0.37018344459093439 0.42740444635101704 0.44040113645428636 0.48986769867581120 0.58666007451621960 0.61012527326969068 0.67135363635667278 0.72294572735792662 0.75939944295576978 0.88920306216469935 0.97202330427223682 1.0546806592219413 1.0910947517385585 1.1689966698662131 1.2323971507220075 1.2774614092790348 1.2789491916067266 1.3296609689666312 1.3944445659829543 1.4689110173238948 1.6609528063288912 1.7087156253129925 1.7760483447434932 1.7982852717382598 1.8547153017239941 1.9122000923741918 2.0813659839692340 2.3126166913907831 2.6266283286081058 2.7633963526511263 2.9342680781147319 3.2891383731535178 3.5841373630826747 3.6705960153600845 3.7229160130353858 3.7874790931377329 4.1525421900625474 4.2681094066011722 4.9423499568899611 2.9881048179137084E-002 7.9680328382919954E-002 0.10984121260334262 0.12272077804377689 0.14314207072601853 0.15364150320085204 0.16394263528784003 0.22102711017199977 0.25196654164477406 0.30836817812912448 0.33771976514858593 0.34437840632005334 0.43779380791590139 0.49077819014575436 0.52667208573961088 0.55618881831889244 0.61189605199815678 0.70536006075949831 0.75658274643916046 0.80706771822436074 0.90017262354831984 0.98103385578695812 1.0384254407340698 1.0785062113809487 1.1680560920608463 1.1784025321396232 1.2138004539650800 1.4069508275656379 1.4447498143318334 1.4812869372472437 1.5730487362625700 1.6623527798832505 1.6927371238281719 1.7586840582454353 1.8531006932533585 1.9402534202375645 2.0132639551753559 2.3003837252004029 2.5221410444684871 2.5700667197732732 2.7532139481886166 3.1224534026537327 3.5996003195165165 3.6178628682010037 3.6787908948321233 3.8168496029170780 3.8736054891847966 4.1580534861555609 4.4502735560454232 4.8512175758122984 8.7819615278585311E-002 0.11290052965307899 0.14849798099369041 0.18974566358309117 0.21433899552865698 0.35462877512192348 0.37407457894257412 0.42814002132395462 0.51741405638655380 0.54715594374397702 0.71841624579550123 0.78348943883697741 0.94386055313965311 1.1189224641670856 1.1764609332245279 1.2221827181711471 1.2602369094216266 1.3518952108995004 1.4703465262503979 1.6661549884760853 1.7305543689316447 1.7699341780002298 1.8431314024044190 2.0141508654900391 2.1719975396523084 2.8369770474995843 3.6072341054998232 3.6410123189267365 3.7337438868523334 3.8123627341130431 4.3087625126582259 + @CHECKOUT-I, Total execution time (CPU/WALL): 202.59/ 38.66 seconds. +--executable xvtran finished with status 0 in 38.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52761154 + PPPH 42721813 + PPHH 8668082 + PHPH 4473728 + PHHH 1822611 + HHHH 97573 + + TOTAL 110544961 + @CHECKOUT-I, Total execution time (CPU/WALL): 15.86/ 10.46 seconds. +--executable xintprc finished with status 0 in 10.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.44/ 3.45 seconds. +--executable xfillfc finished with status 0 in 3.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00118 2.00118 2.00051 2.00012 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98234 1.98221 1.98209 1.98206 1.96260 1.96256 1.96183 + 1.96155 1.95166 1.93887 1.93866 1.93839 1.93781 1.93707 1.93444 + 1.93187 1.93140 1.93083 1.92840 1.91619 1.89628 1.88734 1.88090 + 1.87393 0.13085 0.11740 0.11603 0.10382 0.08394 0.07907 0.07531 + 0.07208 0.06510 0.02813 0.02704 0.02657 0.02623 0.02400 0.02390 + 0.01829 0.01747 0.01729 0.01465 0.01313 0.01275 0.01236 0.01226 + 0.01187 0.01140 0.00987 0.00980 0.00942 0.00916 0.00894 0.00878 + 0.00864 0.00855 0.00845 0.00817 0.00801 0.00800 0.00772 0.00762 + 0.00749 0.00715 0.00686 0.00666 0.00665 0.00656 0.00641 0.00623 + 0.00594 0.00588 0.00565 0.00525 0.00525 0.00494 0.00459 0.00434 + 0.00423 0.00419 0.00403 0.00400 0.00352 0.00314 0.00308 0.00291 + 0.00285 0.00285 0.00276 0.00262 0.00249 0.00246 0.00244 0.00233 + 0.00233 0.00227 0.00224 0.00204 0.00199 0.00198 0.00158 0.00156 + 0.00150 0.00147 0.00135 0.00135 0.00131 0.00129 0.00127 0.00127 + 0.00122 0.00119 0.00101 0.00100 0.00099 0.00096 0.00090 0.00083 + 0.00079 0.00075 0.00071 0.00070 0.00069 0.00069 0.00066 0.00063 + 0.00058 0.00057 0.00055 0.00054 0.00052 0.00051 0.00050 0.00047 + 0.00046 0.00045 0.00045 0.00045 0.00044 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00041 0.00040 0.00039 0.00037 0.00037 0.00036 + 0.00035 0.00035 0.00032 0.00030 0.00029 0.00028 0.00027 0.00026 + 0.00024 0.00022 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 + 0.00018 0.00018 0.00017 0.00017 0.00016 0.00015 0.00012 0.00012 + 0.00012 0.00011 0.00010 0.00009 0.00009 0.00008 0.00008 0.00007 + 0.00006 0.00006 0.00005 0.00005 0.00004 0.00004 0.00003 0.00003 + 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 + -.00001 -.00001 -.00015 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 633.85/ 58.89 seconds. +--executable xdens finished with status 0 in 59.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 32.51/ 20.38 seconds. +--executable xanti finished with status 0 in 20.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 261.79/ 10.06 seconds. +--executable xbcktrn finished with status 0 in 10.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2061158040 + C #2 y -2.2832839124 + C #2 z 1.5958282841 + C #3 x 2.9739234258 + C #3 z -0.1304572370 + O #4 y 2.8338654094 + O #4 z -1.8142068615 + O #5 x -3.4819687205 + O #5 z 0.1427200105 + + + FE#1 0.0000000000 0.0000000000 0.2061158040 + C #2 1 0.0000000000 -1.1416419562 0.7979141421 + C #2 2 0.0000000000 1.1416419562 0.7979141421 + C #3 1 1.4869617129 0.0000000000 -0.0652286185 + C #3 2 -1.4869617129 0.0000000000 -0.0652286185 + O #4 1 0.0000000000 1.4169327047 -0.9071034308 + O #4 2 0.0000000000 -1.4169327047 -0.9071034308 + O #5 1 -1.7409843603 0.0000000000 0.0713600052 + O #5 2 1.7409843603 0.0000000000 0.0713600052 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -32.4783153313 + C #2 y -7.4501934389 + C #2 z -9.2576399295 + C #3 x -3.9098319638 + C #3 z -5.1880722588 + O #4 y -97.5057456605 + O #4 z 56.0423102080 + O #5 x 111.5459505521 + O #5 z -9.1182826884 + + + FE#1 0.0000000000 0.0000000000 -32.4783153313 + C #2 1 0.0000000000 -3.7250967194 -4.6288199647 + C #2 2 0.0000000000 3.7250967194 -4.6288199647 + C #3 1 -1.9549159819 0.0000000000 -2.5940361294 + C #3 2 1.9549159819 0.0000000000 -2.5940361294 + O #4 1 0.0000000000 -48.7528728302 28.0211551040 + O #4 2 0.0000000000 48.7528728302 28.0211551040 + O #5 1 55.7729752760 0.0000000000 -4.5591413442 + O #5 2 -55.7729752760 0.0000000000 -4.5591413442 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.1129341793 + C #2 y -1.6915193067 + C #2 z 0.9725374697 + C #3 x 2.0986132701 + C #3 z -0.1053561883 + O #4 y 1.3245461567 + O #4 z -0.8241609103 + O #5 x -1.5964789716 + O #5 z 0.0699138082 + + + FE#1 0.0000000000 0.0000000000 -0.1129341793 + C #2 1 0.0000000000 -0.8457596534 0.4862687349 + C #2 2 0.0000000000 0.8457596534 0.4862687349 + C #3 1 1.0493066350 0.0000000000 -0.0526780942 + C #3 2 -1.0493066350 0.0000000000 -0.0526780942 + O #4 1 0.0000000000 0.6622730783 -0.4120804551 + O #4 2 0.0000000000 -0.6622730783 -0.4120804551 + O #5 1 -0.7982394858 0.0000000000 0.0349569041 + O #5 2 0.7982394858 0.0000000000 0.0349569041 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.03553646 -5.17381852 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.48 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 15.7339390338 + C #2 y -5.6763068472 + C #2 z 10.6893036476 + C #3 x 13.8786764668 + C #3 z 1.3394627279 + O #4 y 56.5592896128 + O #4 z -32.7857011294 + O #5 x -64.7635067192 + O #5 z 5.0229957201 + + + FE#1 0.0000000000 0.0000000000 15.7339390338 + C #2 1 0.0000000000 -2.8381534236 5.3446518238 + C #2 2 0.0000000000 2.8381534236 5.3446518238 + C #3 1 6.9393382334 0.0000000000 0.6697313640 + C #3 2 -6.9393382334 0.0000000000 0.6697313640 + O #4 1 0.0000000000 28.2796448064 -16.3928505647 + O #4 2 0.0000000000 -28.2796448064 -16.3928505647 + O #5 1 -32.3817533596 0.0000000000 2.5114978601 + O #5 2 32.3817533596 0.0000000000 2.5114978601 + + + Evaluation of 2e integral derivatives required 4082.65 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000039424 + C #2 y -0.0000046639 + C #2 z 0.0000063128 + C #3 x -0.0000021921 + C #3 z -0.0000038623 + O #4 y 0.0000055019 + O #4 z -0.0000013689 + O #5 x 0.0000006816 + O #5 z 0.0000028609 + + + FE#1 0.0000000000 0.0000000000 -0.0000039424 + C #2 1 0.0000000000 -0.0000023319 0.0000031564 + C #2 2 0.0000000000 0.0000023319 0.0000031564 + C #3 1 -0.0000010961 0.0000000000 -0.0000019312 + C #3 2 0.0000010961 0.0000000000 -0.0000019312 + O #4 1 0.0000000000 0.0000027509 -0.0000006844 + O #4 2 0.0000000000 -0.0000027509 -0.0000006844 + O #5 1 0.0000003408 0.0000000000 0.0000014304 + O #5 2 -0.0000003408 0.0000000000 0.0000014304 + + + Molecular gradient norm 0.117E-04 + + Total dipole moment + ------------------- + + au Debye + + z -0.74140810 -1.88447174 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4087.08/ 162.19 seconds. +--executable xvdint finished with status 0 in 162.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + OriVec is 1.0000000000000000 -2.8719688951135355E-016 0.0000000000000000 1 + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000003942431534 + 0.000000000000000 -0.000002331937340 0.000003156391371 + 0.000000000000000 0.000002331937340 0.000003156391371 + -0.000001096071014 0.000000000000000 -0.000001931173010 + 0.000001096071014 0.000000000000000 -0.000001931173010 + 0.000000000000000 0.000002750947844 -0.000000684438672 + 0.000000000000000 -0.000002750947844 -0.000000684438672 + 0.000000340806553 0.000000000000000 0.000001430436269 + -0.000000340806553 0.000000000000000 0.000001430436269 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000038 + [RC1 ] 3.384465408017398 0.000003472118440 + [AC1 ] 1.121118586351402 -0.000006190085957 + [RC1 ] 3.384465408017398 0.000003472118440 + [AC1 ] 1.121118586351402 -0.000006190085957 + [D180 ] 3.141592653589793 0.000000000000000 + [RC2 ] 3.470147104609391 -0.000001016538990 + [AC2 ] 1.611520279992367 0.000006850750219 + [D90 ] 1.570796326794897 0.000000000000000 + [RC2 ] 3.470147104609391 -0.000001016538990 + [AC2 ] 1.611520279992367 0.000006850750219 + [D90 ] 1.570796326794897 0.000000000000000 + [RO1 ] 5.579089540924502 -0.000002743341480 + [AO1 ] 1.072220687777824 -0.000003985235115 + [D180 ] 3.141592653589793 0.000000000000000 + [RO1 ] 5.579089540924502 -0.000002743341480 + [AO1 ] 1.072220687777824 -0.000003985235115 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.657171005983543 0.000000282820433 + [AO2 ] 1.611150678270204 -0.000008163416390 + [D180 ] 3.141592653589793 0.000000000000000 + [RO2 ] 5.657171005983543 0.000000282820433 + [AO2 ] 1.611150678270204 -0.000008163416390 + [D180 ] 3.141592653589793 0.000000000000000 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.101490 -0.319662 0.031876 -0.161587 -0.114435 + AC1 -0.319662 1.256728 -0.100308 0.508706 0.360274 + RC2 0.031876 -0.100308 1.009854 -0.050624 -0.035559 + AC2 -0.161587 0.508706 -0.050624 0.506652 0.182078 + RO1 -0.114435 0.360274 -0.035559 0.182078 1.128032 + AO1 0.250748 -0.788623 0.076200 -0.398193 -0.276156 + RO2 -0.020058 0.063157 -0.006292 0.031886 0.022612 + AO2 0.101902 -0.320437 0.031100 -0.161529 -0.112697 + + AO1 RO2 AO2 + RC1 0.250748 -0.020058 0.101902 + AC1 -0.788623 0.063157 -0.320437 + RC2 0.076200 -0.006292 0.031100 + AC2 -0.398193 0.031886 -0.161529 + RO1 -0.276156 0.022612 -0.112697 + AO1 0.826166 -0.049511 0.237098 + RO2 -0.049511 1.003960 -0.020095 + AO2 0.237098 -0.020095 0.347129 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.006768 0.000167 -0.000000 0.577132 0.728317 + AC1 -0.529692 -0.384536 0.232522 0.334230 0.001313 + RC2 -0.000572 -0.000046 0.000000 0.176907 -0.318560 + AC2 -0.260245 0.704693 -0.551142 0.168538 0.000609 + RO1 -0.000607 -0.000189 -0.000000 -0.640181 0.591362 + AO1 -0.774296 0.192589 0.250594 -0.249581 0.004809 + RO2 -0.001309 0.000025 -0.000000 -0.113840 -0.135412 + AO2 -0.228290 -0.564313 -0.761169 -0.102101 0.001544 + + 6 7 8 + RC1 0.003315 0.217396 0.298587 + AC1 -0.000044 0.000000 -0.637008 + RC2 -0.791197 0.482321 0.092722 + AC2 -0.000119 0.000000 -0.321741 + RO1 -0.309514 0.181876 -0.334036 + AO1 0.000012 -0.000000 0.488123 + RO2 0.527444 0.828871 -0.058972 + AO2 0.000077 -0.000000 0.199071 + The eigenvalues of the Hessian matrix: + 0.22031 0.24951 0.25000 0.88338 0.99952 0.99999 + 1.00000 2.57731 + Gradients along Hessian eigenvectors: + 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 + -0.00000 0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00005. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0000034721 -0.0000021014 1.7909819562 1.7909798548 + AC1 -0.0000061901 0.0017703498 64.2353633316 64.2371336814 + RC2 -0.0000010165 0.0000004910 1.8363227572 1.8363232482 + AC2 0.0000068508 -0.0013986541 92.3333106433 92.3319119892 + RO1 -0.0000027433 0.0000016606 2.9523270281 2.9523286887 + AO1 -0.0000039852 0.0008862001 61.4337201163 61.4346063164 + RO2 0.0000002828 -0.0000000989 2.9936459598 2.9936458609 + AO2 -0.0000081634 0.0018452906 92.3121340245 92.3139793152 +-------------------------------------------------------------------------- + Minimum force: 0.000000283 / RMS force: 0.000004854 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79098 1.68044 0.00000 + C [ 4] 1.79098 1.68044 3.22587 0.00000 + C [ 5] 1.83632 2.26307 2.58768 2.58768 0.00000 + C [ 6] 1.83632 2.26307 2.58768 2.58768 3.66960 + O [ 7] 2.95233 2.59796 1.16677 4.25326 3.50705 + O [ 8] 2.95233 2.59796 4.25326 1.16677 3.50705 + O [ 9] 2.99365 3.29034 3.51533 3.51533 1.15732 + O [10] 2.99365 3.29034 3.51533 3.51533 4.82623 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50705 0.00000 + O [ 8] 3.50705 5.18585 0.00000 + O [ 9] 4.82623 4.24490 4.24490 0.00000 + O [10] 1.15732 4.24490 4.24490 5.98242 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.250000255821728 +RC1 = 1.790979854819149 +AC1 = 64.237133681418541 +D180 = 180.000000000000000 +RC2 = 1.836323248163304 +AC2 = 92.331911989200051 +D90 = 90.000000000000000 +RO1 = 2.952328688723110 +AO1 = 61.434606316362384 +RO2 = 2.993645860904967 +AO2 = 92.313979315163749 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 18-10-10-3 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.0000000 0.0000000 -0.6548424 + Electron density -0.0000000 -3.0480063 0.8163012 + Electron density -0.0000000 3.0480063 0.8163012 + Electron density 3.4672700 -0.0000000 -0.7961215 + Electron density -3.4672700 -0.0000000 -0.7961215 + Electron density -0.0000000 -4.8999165 2.0129391 + Electron density -0.0000000 4.8999165 2.0129391 + Electron density 5.6525654 -0.0000000 -0.8830719 + Electron density -5.6525654 -0.0000000 -0.8830719 + Field gradient -0.0000000 0.0000000 -0.6548424 + Field gradient -0.0000000 -3.0480063 0.8163012 + Field gradient -0.0000000 3.0480063 0.8163012 + Field gradient 3.4672700 -0.0000000 -0.7961215 + Field gradient -3.4672700 -0.0000000 -0.7961215 + Field gradient -0.0000000 -4.8999165 2.0129391 + Field gradient -0.0000000 4.8999165 2.0129391 + Field gradient 5.6525654 -0.0000000 -0.8830719 + Field gradient -5.6525654 -0.0000000 -0.8830719 + Potential -0.0000000 0.0000000 -0.6548424 + Potential -0.0000000 -3.0480063 0.8163012 + Potential -0.0000000 3.0480063 0.8163012 + Potential 3.4672700 -0.0000000 -0.7961215 + Potential -3.4672700 -0.0000000 -0.7961215 + Potential -0.0000000 -4.8999165 2.0129391 + Potential -0.0000000 4.8999165 2.0129391 + Potential 5.6525654 -0.0000000 -0.8830719 + Potential -5.6525654 -0.0000000 -0.8830719 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.60/ 7.08 seconds. +--executable xvprop finished with status 0 in 7.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 18 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = -0.8365346881 + Components of second moment + XX = 701.8962694254 YY = 544.6329361074 ZZ = 146.4278396771 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = -0.7234398927 YY = -4.6130857986 ZZ = 5.3365256913 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = -0.0000000000 ZZZ = 13.6482950918 + XXY = 0.0000000000 XXZ = 27.9649015497 XYY = -0.0000000000 + YYZ = -41.6131966415 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 26.7549545459 p**4 = -35.7999739731 Total = -9.0450194271 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 3 121.7123562861 + 4 121.7123562861 + 5 121.7982204015 + 6 121.7982204015 + 7 297.8636469114 + 8 297.8636469114 + 9 297.9001101120 + 10 297.9001101120 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 1.2916080551 YY = -1.2316022001 ZZ = -0.0600058513 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.5207642822 YY = -0.5277756893 ZZ = 0.0070114072 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.6199673426 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.5207642822 YY = -0.5277756893 ZZ = 0.0070114072 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.6199673426 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.9968025604 YY = 0.4984066913 ZZ = 0.4983958692 + XY = -0.0000000000 XZ = 0.0406278100 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = -0.9968025604 YY = 0.4984066913 ZZ = 0.4983958692 + XY = 0.0000000000 XZ = -0.0406278100 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.2253487293 YY = -0.0976695260 ZZ = -0.1276792031 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0217298742 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.2253487293 YY = -0.0976695260 ZZ = -0.1276792031 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0217298742 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.2043229299 YY = -0.0493584897 ZZ = 0.2536814197 + XY = -0.0000000000 XZ = 0.0050303171 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.2043229299 YY = -0.0493584897 ZZ = 0.2536814197 + XY = 0.0000000000 XZ = -0.0050303171 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.7009310500 + 3 -14.6090872330 + 4 -14.6090872330 + 5 -14.5903786947 + 6 -14.5903786947 + 7 -22.2495236676 + 8 -22.2495236676 + 9 -22.2155504610 + 10 -22.2155504610 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = -0.7414080971 + Components of second moment + XX = 700.3544238242 YY = 543.7304981534 ZZ = 146.9282789330 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 0.6174063596 YY = -4.2313510174 ZZ = 3.6139446578 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = -0.0000000000 ZZZ = 9.0159809969 + XXY = 0.0000000000 XXZ = 20.0091182269 XYY = -0.0000000000 + YYZ = -29.0250992238 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 26.7558397320 p**4 = -35.8030718386 Total = -9.0472321066 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 3 121.4706788786 + 4 121.4706788786 + 5 121.5354625599 + 6 121.5354625599 + 7 297.8378018175 + 8 297.8378018175 + 9 297.8756615884 + 10 297.8756615884 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 0.8339406991 YY = -1.0480139011 ZZ = 0.2140732058 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.3785202676 YY = -0.3495301518 ZZ = -0.0289901158 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.3859373515 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3785202676 YY = -0.3495301518 ZZ = -0.0289901158 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.3859373515 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.6632198473 YY = 0.3352926512 ZZ = 0.3279271961 + XY = -0.0000000000 XZ = 0.0188535990 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = -0.6632198473 YY = 0.3352926512 ZZ = 0.3279271961 + XY = 0.0000000000 XZ = -0.0188535990 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.1664040129 YY = -0.0547904064 ZZ = -0.1116136064 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0141858743 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.1664040129 YY = -0.0547904064 ZZ = -0.1116136064 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0141858743 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1661607552 YY = -0.0382199052 ZZ = 0.2043806606 + XY = -0.0000000000 XZ = 0.0195034259 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.1661607552 YY = -0.0382199052 ZZ = 0.2043806606 + XY = 0.0000000000 XZ = -0.0195034259 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6631934957 + 3 -14.6410332302 + 4 -14.6410332302 + 5 -14.6179432989 + 6 -14.6179432989 + 7 -22.2302551714 + 8 -22.2302551714 + 9 -22.1979836861 + 10 -22.1979836861 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99993437 + 1 S 1.99886437 + 1 S 2.04238715 + 1 S 0.52014434 + 1 S -0.00050973 + 1 S 0.11839789 + 1 S -0.02226160 + 1 P 2.00003263 + 1 P 1.99598669 + 1 P 0.62132327 + 1 P -0.87703418 + 1 P 0.18309107 + 1 P 0.00165687 + 1 P 1.99986934 + 1 P 2.01914417 + 1 P 0.16283761 + 1 P 0.14714655 + 1 P 0.02037987 + 1 P -0.00284600 + 1 P 1.99996921 + 1 P 1.99805015 + 1 P 0.15494134 + 1 P -0.16271054 + 1 P 0.07902384 + 1 P -0.00249835 + 1 D 0.25187163 + 1 D 0.03141440 + 1 D -0.06409199 + 1 D -0.01234557 + 1 D 1.63646793 + 1 D 0.01478713 + 1 D -0.04920851 + 1 D -0.05932912 + 1 D 1.78165031 + 1 D 0.00674208 + 1 D -0.04811553 + 1 D -0.03204801 + 1 D 0.71434804 + 1 D 0.02110326 + 1 D -0.05856021 + 1 D -0.00099699 + 1 D 1.57535152 + 1 D 0.01331701 + 1 D -0.05658273 + 1 D -0.00920141 + 1 D 0.98096719 + 1 D 0.01053125 + 1 D -0.00633385 + 1 D -0.00461698 + 1 F 0.00088494 + 1 F 0.00756469 + 1 F 0.00081319 + 1 F 0.00853197 + 1 F 0.00034050 + 1 F 0.00881927 + 1 F 0.00078720 + 1 F 0.00822732 + 1 F 0.00008721 + 1 F 0.00291636 + 1 F 0.00062669 + 1 F 0.00506442 + 1 F 0.00030545 + 1 F 0.00530285 + 1 F 0.00101684 + 1 F 0.00570526 + 1 F 0.00031613 + 1 F 0.00866101 + 1 F 0.00020903 + 1 F 0.00235959 + 3 S 2.00647137 + 4 S 2.00647137 + 3 S 1.65412565 + 4 S 1.65412565 + 3 S -0.08892138 + 4 S -0.08892138 + 3 S -0.11020238 + 4 S -0.11020238 + 3 P 0.61326354 + 4 P 0.61326354 + 3 P -0.11654088 + 4 P -0.11654088 + 3 P 0.00602786 + 4 P 0.00602786 + 3 P 1.04489490 + 4 P 1.04489490 + 3 P -0.28614734 + 4 P -0.28614734 + 3 P -0.00520017 + 4 P -0.00520017 + 3 P 0.83973072 + 4 P 0.83973072 + 3 P -0.16580050 + 4 P -0.16580050 + 3 P -0.00152243 + 4 P -0.00152243 + 3 D 0.00679305 + 4 D 0.00679305 + 3 D -0.00508340 + 4 D -0.00508340 + 3 D 0.04068842 + 4 D 0.04068842 + 3 D 0.00261174 + 4 D 0.00261174 + 3 D 0.01549606 + 4 D 0.01549606 + 3 D 0.00107009 + 4 D 0.00107009 + 3 D 0.03528394 + 4 D 0.03528394 + 3 D 0.00084642 + 4 D 0.00084642 + 3 D 0.03795331 + 4 D 0.03795331 + 3 D -0.00204098 + 4 D -0.00204098 + 3 D 0.02385402 + 4 D 0.02385402 + 3 D 0.00623483 + 4 D 0.00623483 + 5 S 2.00677593 + 6 S 2.00677593 + 5 S 1.67324336 + 6 S 1.67324336 + 5 S -0.05771329 + 6 S -0.05771329 + 5 S 0.03078052 + 6 S 0.03078052 + 5 P 1.23796661 + 6 P 1.23796661 + 5 P -0.34316741 + 6 P -0.34316741 + 5 P -0.01176196 + 6 P -0.01176196 + 5 P 0.62756088 + 6 P 0.62756088 + 5 P -0.12342702 + 6 P -0.12342702 + 5 P 0.03904722 + 6 P 0.03904722 + 5 P 0.61651301 + 6 P 0.61651301 + 5 P -0.11105435 + 6 P -0.11105435 + 5 P 0.03110282 + 6 P 0.03110282 + 5 D 0.02379652 + 6 D 0.02379652 + 5 D -0.01867936 + 6 D -0.01867936 + 5 D 0.05757408 + 6 D 0.05757408 + 5 D 0.01454311 + 6 D 0.01454311 + 5 D 0.05217782 + 6 D 0.05217782 + 5 D 0.00632736 + 6 D 0.00632736 + 5 D 0.00606881 + 6 D 0.00606881 + 5 D -0.00485375 + 6 D -0.00485375 + 5 D 0.00064710 + 6 D 0.00064710 + 5 D 0.00203168 + 6 D 0.00203168 + 5 D 0.00656399 + 6 D 0.00656399 + 5 D -0.00187118 + 6 D -0.00187118 + 7 S 2.00290526 + 8 S 2.00290526 + 7 S 1.83819590 + 8 S 1.83819590 + 7 S 0.00529286 + 8 S 0.00529286 + 7 S 0.12488790 + 8 S 0.12488790 + 7 P 1.48566867 + 8 P 1.48566867 + 7 P 0.02947102 + 8 P 0.02947102 + 7 P 0.03834362 + 8 P 0.03834362 + 7 P 1.52792083 + 8 P 1.52792083 + 7 P -0.13966982 + 8 P -0.13966982 + 7 P 0.00543293 + 8 P 0.00543293 + 7 P 1.53345132 + 8 P 1.53345132 + 7 P -0.04849868 + 8 P -0.04849868 + 7 P 0.02296411 + 8 P 0.02296411 + 7 D 0.00171124 + 8 D 0.00171124 + 7 D 0.00037920 + 8 D 0.00037920 + 7 D 0.00426708 + 8 D 0.00426708 + 7 D 0.00967010 + 8 D 0.00967010 + 7 D 0.00177322 + 8 D 0.00177322 + 7 D 0.00418938 + 8 D 0.00418938 + 7 D 0.00461438 + 8 D 0.00461438 + 7 D 0.00583258 + 8 D 0.00583258 + 7 D 0.00745853 + 8 D 0.00745853 + 7 D 0.00364794 + 8 D 0.00364794 + 7 D 0.00246932 + 8 D 0.00246932 + 7 D 0.00552194 + 8 D 0.00552194 + 9 S 2.00289219 + 10 S 2.00289219 + 9 S 1.84505533 + 10 S 1.84505533 + 9 S -0.00629655 + 10 S -0.00629655 + 9 S 0.08983930 + 10 S 0.08983930 + 9 P 1.53755198 + 10 P 1.53755198 + 9 P -0.21993169 + 10 P -0.21993169 + 9 P -0.01233055 + 10 P -0.01233055 + 9 P 1.52123563 + 10 P 1.52123563 + 9 P 0.01742711 + 10 P 0.01742711 + 9 P 0.01826654 + 10 P 0.01826654 + 9 P 1.47649854 + 10 P 1.47649854 + 9 P 0.01514961 + 10 P 0.01514961 + 9 P 0.01953346 + 10 P 0.01953346 + 9 D 0.00707394 + 10 D 0.00707394 + 9 D 0.00194613 + 10 D 0.00194613 + 9 D 0.00622374 + 10 D 0.00622374 + 9 D 0.01311983 + 10 D 0.01311983 + 9 D 0.00648146 + 10 D 0.00648146 + 9 D 0.01330214 + 10 D 0.01330214 + 9 D 0.00177597 + 10 D 0.00177597 + 9 D 0.00054232 + 10 D 0.00054232 + 9 D 0.00001098 + 10 D 0.00001098 + 9 D -0.00001575 + 10 D -0.00001575 + 9 D 0.00177225 + 10 D 0.00177225 + 9 D 0.00040578 + 10 D 0.00040578 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 25.70098107 + 3 5.55388644 + 4 5.55388644 + 5 5.76019250 + 6 5.76019250 + 7 8.47790082 + 8 8.47790082 + 9 8.35752970 + 10 8.35752970 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99995052 + 1 S 1.99913721 + 1 S 2.03630519 + 1 S 0.65856845 + 1 S 0.01710040 + 1 S 0.15671660 + 1 S -0.01968309 + 1 P 2.00001451 + 1 P 1.99157957 + 1 P 0.71376432 + 1 P -0.84633686 + 1 P 0.21602061 + 1 P 0.00087701 + 1 P 1.99991507 + 1 P 2.01996773 + 1 P 0.34769731 + 1 P -0.00796121 + 1 P 0.07312447 + 1 P -0.00242912 + 1 P 1.99998008 + 1 P 2.00078793 + 1 P 0.18423947 + 1 P -0.18295701 + 1 P 0.07981095 + 1 P -0.00260368 + 1 D 0.48423454 + 1 D 0.02133809 + 1 D -0.05664413 + 1 D -0.00567080 + 1 D 1.44920815 + 1 D 0.03508556 + 1 D -0.04429030 + 1 D -0.05351951 + 1 D 1.53443279 + 1 D 0.03098503 + 1 D -0.03519322 + 1 D -0.02618433 + 1 D 0.73579390 + 1 D 0.02182722 + 1 D -0.05121028 + 1 D 0.00144905 + 1 D 1.46437001 + 1 D 0.02885314 + 1 D -0.05789909 + 1 D -0.00762157 + 1 D 0.95188411 + 1 D 0.01968198 + 1 D 0.00062354 + 1 D -0.00265629 + 1 F 0.00168988 + 1 F 0.00766806 + 1 F 0.00258149 + 1 F 0.01257620 + 1 F 0.00238970 + 1 F 0.01219440 + 1 F 0.00280455 + 1 F 0.01117304 + 1 F 0.00319648 + 1 F 0.00656354 + 1 F 0.00286623 + 1 F 0.00604214 + 1 F 0.00139171 + 1 F 0.00712110 + 1 F 0.00330108 + 1 F 0.00681750 + 1 F 0.00285918 + 1 F 0.01099007 + 1 F 0.00139763 + 1 F 0.00340247 + 3 S 2.00709929 + 4 S 2.00709929 + 3 S 1.58116906 + 4 S 1.58116906 + 3 S -0.11786040 + 4 S -0.11786040 + 3 S -0.13604322 + 4 S -0.13604322 + 3 P 0.74156003 + 4 P 0.74156003 + 3 P -0.12023686 + 4 P -0.12023686 + 3 P 0.00630817 + 4 P 0.00630817 + 3 P 1.03572392 + 4 P 1.03572392 + 3 P -0.27584887 + 4 P -0.27584887 + 3 P -0.00318903 + 4 P -0.00318903 + 3 P 0.92489434 + 4 P 0.92489434 + 3 P -0.16641405 + 4 P -0.16641405 + 3 P 0.00008074 + 4 P 0.00008074 + 3 D 0.00883159 + 4 D 0.00883159 + 3 D -0.00271324 + 4 D -0.00271324 + 3 D 0.04124593 + 4 D 0.04124593 + 3 D 0.01320268 + 4 D 0.01320268 + 3 D 0.01760667 + 4 D 0.01760667 + 3 D 0.00504148 + 4 D 0.00504148 + 3 D 0.03429609 + 4 D 0.03429609 + 3 D 0.00395908 + 4 D 0.00395908 + 3 D 0.03796318 + 4 D 0.03796318 + 3 D 0.00384654 + 4 D 0.00384654 + 3 D 0.02350035 + 4 D 0.02350035 + 3 D 0.00772840 + 4 D 0.00772840 + 5 S 2.00733542 + 6 S 2.00733542 + 5 S 1.59736595 + 6 S 1.59736595 + 5 S -0.10590837 + 6 S -0.10590837 + 5 S -0.03615465 + 6 S -0.03615465 + 5 P 1.15771862 + 6 P 1.15771862 + 5 P -0.32747979 + 6 P -0.32747979 + 5 P -0.01188151 + 6 P -0.01188151 + 5 P 0.76158924 + 6 P 0.76158924 + 5 P -0.12741249 + 6 P -0.12741249 + 5 P 0.03845841 + 6 P 0.03845841 + 5 P 0.75613311 + 6 P 0.75613311 + 5 P -0.11741500 + 6 P -0.11741500 + 5 P 0.02827365 + 6 P 0.02827365 + 5 D 0.02567556 + 6 D 0.02567556 + 5 D -0.01159277 + 6 D -0.01159277 + 5 D 0.05604459 + 6 D 0.05604459 + 5 D 0.02224301 + 6 D 0.02224301 + 5 D 0.05162030 + 6 D 0.05162030 + 5 D 0.01541839 + 6 D 0.01541839 + 5 D 0.00816667 + 6 D 0.00816667 + 5 D -0.00242982 + 6 D -0.00242982 + 5 D 0.00399255 + 6 D 0.00399255 + 5 D 0.00359806 + 6 D 0.00359806 + 5 D 0.00872338 + 6 D 0.00872338 + 5 D 0.00082512 + 6 D 0.00082512 + 7 S 2.00306356 + 8 S 2.00306356 + 7 S 1.85440272 + 8 S 1.85440272 + 7 S -0.04088850 + 8 S -0.04088850 + 7 S 0.13399274 + 8 S 0.13399274 + 7 P 1.46076908 + 8 P 1.46076908 + 7 P -0.01119133 + 8 P -0.01119133 + 7 P 0.03692071 + 8 P 0.03692071 + 7 P 1.50374750 + 8 P 1.50374750 + 7 P -0.15331245 + 8 P -0.15331245 + 7 P 0.00398605 + 8 P 0.00398605 + 7 P 1.50289359 + 8 P 1.50289359 + 7 P -0.07481157 + 8 P -0.07481157 + 7 P 0.02225640 + 8 P 0.02225640 + 7 D 0.00400754 + 8 D 0.00400754 + 7 D 0.00158530 + 8 D 0.00158530 + 7 D 0.00769183 + 8 D 0.00769183 + 7 D 0.01029961 + 8 D 0.01029961 + 7 D 0.00530064 + 8 D 0.00530064 + 7 D 0.00582594 + 8 D 0.00582594 + 7 D 0.00688634 + 8 D 0.00688634 + 7 D 0.00614599 + 8 D 0.00614599 + 7 D 0.01070256 + 8 D 0.01070256 + 7 D 0.00445800 + 8 D 0.00445800 + 7 D 0.00486279 + 8 D 0.00486279 + 7 D 0.00632739 + 8 D 0.00632739 + 9 S 2.00305218 + 10 S 2.00305218 + 9 S 1.86028603 + 10 S 1.86028603 + 9 S -0.05005936 + 10 S -0.05005936 + 9 S 0.10966581 + 10 S 0.10966581 + 9 P 1.52131804 + 10 P 1.52131804 + 9 P -0.22157161 + 10 P -0.22157161 + 9 P -0.00989846 + 10 P -0.00989846 + 9 P 1.48674644 + 10 P 1.48674644 + 9 P -0.01941030 + 10 P -0.01941030 + 9 P 0.01760123 + 10 P 0.01760123 + 9 P 1.44957151 + 10 P 1.44957151 + 9 P -0.02314295 + 10 P -0.02314295 + 9 P 0.02006306 + 10 P 0.02006306 + 9 D 0.00907694 + 10 D 0.00907694 + 9 D 0.00215059 + 10 D 0.00215059 + 9 D 0.00966476 + 10 D 0.00966476 + 9 D 0.01320261 + 10 D 0.01320261 + 9 D 0.00977100 + 10 D 0.00977100 + 9 D 0.01342103 + 10 D 0.01342103 + 9 D 0.00407317 + 10 D 0.00407317 + 9 D 0.00165483 + 10 D 0.00165483 + 9 D 0.00359361 + 10 D 0.00359361 + 9 D 0.00218797 + 10 D 0.00218797 + 9 D 0.00405877 + 10 D 0.00405877 + 9 D 0.00159589 + 10 D 0.00159589 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 25.98149045 + 3 5.67175189 + 4 5.67175189 + 5 5.80290764 + 6 5.80290764 + 7 8.31592245 + 8 8.31592245 + 9 8.21867280 + 10 8.21867280 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.88/ 0.20 seconds. +--executable xprops finished with status 0 in 0.23 seconds (walltime). + The final electronic energy is -1715.054722005123722 a.u. + This computation required 8266.46 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Fri 29 Aug 2025 06:37:54 PM PDT +Total of 8267 seconds elapsed for this process. diff --git a/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.sh b/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.sh new file mode 100644 index 0000000..8191fb2 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C2v-S0/Opt_FeCO4-C2v_aVDZ.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=Opt_FeCO4-C2v_aVDZ.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=Opt_FeCO4-C2v_aVDZ.out +#SBATCH --error=Opt_FeCO4-C2v_aVDZ.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_FeCO4-C2v_aVDZ.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_FeCO4-C2v_aVDZ20250829162307 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_FeCO4-C2v_aVDZ20250829162307 +if [ -e Opt_FeCO4-C2v_aVDZ20250829162307/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_FeCO4-C2v_aVDZ20250829162307 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_FeCO4-C2v_aVDZ.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_FeCO4-C2v_aVDZ.out $JOBPATH/Opt_FeCO4-C2v_aVDZ.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_FeCO4-C2v_aVDZ20250829162307 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/aVDZ/FeCO4-C2v-S0/ZMAT b/14433/Opt/aVDZ/FeCO4-C2v-S0/ZMAT new file mode 100644 index 0000000..120084f --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C2v-S0/ZMAT @@ -0,0 +1,47 @@ +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RC1 = 1.790983255565001 +AC1 = 64.233133498766477 +RC2 = 1.836322430867198 +AC2 = 92.332092735120654 +RO1 = 2.952325893979423 +AO1 = 61.431716798503288 +RO2 = 2.993644997708591 +AO2 = 92.311675171948210 +RDX = 1.25 +D90 = 90.00 +D180 = 180.00 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 18-10-10-3 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + diff --git a/14433/Opt/aVDZ/FeCO4-C2v-S0/old.out b/14433/Opt/aVDZ/FeCO4-C2v-S0/old.out new file mode 100644 index 0000000..aacfd95 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C2v-S0/old.out @@ -0,0 +1,3543 @@ + --invoking executable-- +/opt/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 + + node023 + Fri 29 Aug 2025 12:34:41 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.25 +RC1 = 1.7909849014 +AC1 = 64.2318438633 +RC2 = 1.8363212121 +AC2 = 92.3318331396 +RO1 = 2.9523251308 +AO1 = 61.4286690430 +RO2 = 2.9936446618 +AO2 = 92.3103137454 +D90 = 90.0 +D180 = 180.0 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 18-10-10-3 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 18, 10, 10, 3, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 9 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 10 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 11 unique internal coordinates. + Of these, 8 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + FE + X 1 RDX + C 1 RC1 2 AC1 + C 1 RC1 2 AC1 3 D180 + C 1 RC2 2 AC2 4 D90 + C 1 RC2 2 AC2 3 D90 + O 1 RO1 2 AO1 4 D180 + O 1 RO1 2 AO1 3 D180 + O 1 RO2 2 AO2 6 D180 + O 1 RO2 2 AO2 5 D180 + *Initial values for internal coordinates* + Name Value + RDX 1.2500000000 + RC1 1.7909849014 + AC1 64.2318438633 + D180 180.0000000000 + RC2 1.8363212121 + AC2 92.3318331396 + D90 90.0000000000 + RO1 2.9523251308 + AO1 61.4286690430 + RO2 2.9936446618 + AO2 92.3103137454 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0261557849 0.0395931508 0.0501356563 + Rotational constants (in MHz): + 784.1308147070 1186.9729665312 1503.0293754253 +******************************************************************************** + The full molecular point group is C2v . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 582.624423623814096 a.u. + *There are 8 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 8 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.00000000 0.00000000 -0.65499865 + X 0 -0.00000000 0.00000000 1.70715950 + C 6 -0.00000000 -3.04792158 0.81633493 + C 6 0.00000000 3.04792158 0.81633493 + C 6 3.46727142 -0.00000000 -0.79618820 + C 6 -3.46727142 0.00000000 -0.79618820 + O 8 -0.00000000 -4.89967919 2.01321361 + O 8 0.00000000 4.89967919 2.01321361 + O 8 5.65257131 -0.00000000 -0.88304852 + O 8 -5.65257131 0.00000000 -0.88304852 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79099 1.68037 0.00000 + C [ 4] 1.79099 1.68037 3.22578 0.00000 + C [ 5] 1.83632 2.26304 2.58767 2.58767 0.00000 + C [ 6] 1.83632 2.26304 2.58767 2.58767 3.66960 + O [ 7] 2.95233 2.59785 1.16678 4.25311 3.50703 + O [ 8] 2.95233 2.59785 4.25311 1.16678 3.50703 + O [ 9] 2.99365 3.29031 3.51532 3.51532 1.15732 + O [10] 2.99365 3.29031 3.51532 3.51532 4.82623 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50703 0.00000 + O [ 8] 3.50703 5.18560 0.00000 + O [ 9] 4.82623 4.24487 4.24487 0.00000 + O [10] 1.15732 4.24487 4.24487 5.98242 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0501356563 0.0395931508 0.0261557849 + Rotational constants (in MHz): + 1503.0293754253 1186.9729665312 784.1308147070 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.28/ 0.65 seconds. +--executable xjoda finished with status 0 in 0.70 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 5 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.000000000000000 0.000000000000000 -0.654998647441364 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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+Running with 32 threads/proc + + +******************************************************************************** + 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 : 582.6244236238 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.32/ 0.12 SECONDS. + @TWOEL-I, 11406847 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 43243476 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 22306274 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 32303212 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 109259809. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 805.55/ 35.68 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 806.93/ 35.89 seconds. +--executable xvmol finished with status 0 in 35.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.34/ 0.09 seconds. +--executable xvmol2ja finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 89 + 2 60 + 3 60 + 4 34 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Memory information: 2408117 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 18 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + total no. of electrons in initial guess : 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Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3293511085 -7111.1331666873 A1 A1 (1) + 2 2 -31.8945255805 -867.8941639312 A1 A1 (1) + 3 90 -27.3862230123 -745.2170142651 B1 B1 (2) + 4 150 -27.3740868841 -744.8867734291 B2 B2 (3) + 5 3 -27.3625929202 -744.5740067705 A1 A1 (1) + 6 91 -20.6908898261 -563.0277359439 E B1 (2) + 7 4 -20.6908889049 -563.0277108774 E A1 (1) + 8 151 -20.6561176001 -562.0815355730 E B2 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0.1989062567 5.4125144128 A1 A1 (1) + 73 217 0.2143365668 5.8323944955 A2 A2 (4) + 74 167 0.2210263301 6.0144322099 B2 B2 (3) + 75 31 0.2300746241 6.2606488080 A1 A1 (1) + 76 168 0.2519670218 6.8563712333 B2 B2 (3) + 77 32 0.2648707150 7.2074985768 A1 A1 (1) + 78 33 0.2680683578 7.2945108608 A1 A1 (1) + 79 108 0.2687531845 7.3131459434 B1 B1 (2) + 80 169 0.3083681449 8.3911238190 B2 B2 (3) + 81 109 0.3149394683 8.5699386193 B1 B1 (2) + 82 34 0.3220627091 8.7637718558 A1 A1 (1) + 83 35 0.3317584644 9.0276067711 A1 A1 (1) + 84 110 0.3326181677 9.0510004865 B1 B1 (2) + 85 170 0.3377119108 9.1896082834 B2 B2 (3) + 86 36 0.3395022117 9.2383248469 A1 A1 (1) + 87 171 0.3443727316 9.3708584325 B2 B2 (3) + 88 218 0.3546323988 9.6500381703 A2 A2 (4) + 89 111 0.3701854991 10.0732595457 B1 B1 (2) + 90 219 0.3740694118 10.1789461823 A2 A2 (4) + 91 37 0.3774727486 10.2715556846 A1 A1 (1) + 92 38 0.4056433680 11.0381172113 A1 A1 (1) + 93 39 0.4257162319 11.5843276053 A1 A1 (1) + 94 112 0.4274005239 11.6301595208 B1 B1 (2) + 95 220 0.4281449502 11.6504163895 A2 A2 (4) + 96 172 0.4377866290 11.9127798079 B2 B2 (3) + 97 113 0.4404024876 11.9839609391 B1 B1 (2) + 98 40 0.4629440888 12.5973490928 A1 A1 (1) + 99 41 0.4877548257 13.2724835663 A1 A1 (1) + 100 114 0.4898632210 13.3298559204 B1 B1 (2) + 101 173 0.4907740987 13.3546421639 B2 B2 (3) + 102 42 0.5158813194 14.0378443707 A1 A1 (1) + 103 221 0.5174193280 14.0796957122 A2 A2 (4) + 104 174 0.5266634557 14.3312412163 B2 B2 (3) + 105 222 0.5471500912 14.8887109098 A2 A2 (4) + 106 175 0.5561936210 15.1347978652 B2 B2 (3) + 107 43 0.5600349811 15.2393265871 A1 A1 (1) + 108 115 0.5866622447 15.9638912676 B1 B1 (2) + 109 116 0.6101305139 16.6024953378 B1 B1 (2) + 110 176 0.6119047442 16.6507745991 B2 B2 (3) + 111 44 0.6299420126 17.1415936237 A1 A1 (1) + 112 45 0.6456832171 17.5699335746 A1 A1 (1) + 113 117 0.6713449013 18.2682235040 B1 B1 (2) + 114 177 0.7053645128 19.1939441947 B2 B2 (3) + 115 46 0.7086446983 19.2832025801 A1 A1 (1) + 116 223 0.7184098273 19.5489252482 A2 A2 (4) + 117 118 0.7229588774 19.6727111940 B1 B1 (2) + 118 47 0.7245893782 19.7170793786 A1 A1 (1) + 119 178 0.7565721312 20.5873743319 B2 B2 (3) + 120 48 0.7592032117 20.6589696721 A1 A1 (1) + 121 119 0.7594016912 20.6643705740 B1 B1 (2) + 122 224 0.7834826085 21.3196456463 A2 A2 (4) + 123 179 0.8070637208 21.9613203353 B2 B2 (3) + 124 49 0.8102925572 22.0491814415 A1 A1 (1) + 125 120 0.8892035638 24.1964590962 B1 B1 (2) + 126 180 0.9001748670 24.4950034327 B2 B2 (3) + 127 50 0.9075038345 24.6944347784 A1 A1 (1) + 128 51 0.9211015226 25.0644466818 A1 A1 (1) + 129 225 0.9438608455 25.6837593444 A2 A2 (4) + 130 52 0.9540685429 25.9615249103 A1 A1 (1) + 131 121 0.9720323159 26.4503440246 B1 B1 (2) + 132 181 0.9810470649 26.6956478151 B2 B2 (3) + 133 53 1.0303255899 28.0365846524 A1 A1 (1) + 134 182 1.0384173415 28.2567724077 B2 B2 (3) + 135 54 1.0523827514 28.6367905322 A1 A1 (1) + 136 122 1.0546678351 28.6989708196 B1 B1 (2) + 137 183 1.0785093780 29.3477321865 B2 B2 (3) + 138 123 1.0910874689 29.6899994399 B1 B1 (2) + 139 226 1.1189527020 30.4482509809 A2 A2 (4) + 140 55 1.1349018961 30.8822506169 A1 A1 (1) + 141 184 1.1680805819 31.7850885569 B2 B2 (3) + 142 124 1.1689930664 31.8099185229 B1 B1 (2) + 143 56 1.1729909619 31.9187067883 A1 A1 (1) + 144 227 1.1764380277 32.0125062178 A2 A2 (4) + 145 185 1.1784066230 32.0660744207 B2 B2 (3) + 146 186 1.2138078872 33.0293917913 B2 B2 (3) + 147 57 1.2166854286 33.1076936751 A1 A1 (1) + 148 228 1.2221785105 33.2571680320 A2 A2 (4) + 149 125 1.2324003743 33.5353190869 B1 B1 (2) + 150 229 1.2602374954 34.2928056622 A2 A2 (4) + 151 58 1.2609052998 34.3109775450 A1 A1 (1) + 152 126 1.2774687461 34.7616918329 B1 B1 (2) + 153 127 1.2789407431 34.8017469056 B1 B1 (2) + 154 59 1.2920195617 35.1576396537 A1 A1 (1) + 155 128 1.3296500923 36.1816184499 B1 B1 (2) + 156 230 1.3519082134 36.7872927158 A2 A2 (4) + 157 129 1.3944480036 37.9448592579 B1 B1 (2) + 158 60 1.3958891027 37.9840735583 A1 A1 (1) + 159 61 1.4056102586 38.2485996581 A1 A1 (1) + 160 187 1.4069546195 38.2851815772 B2 B2 (3) + 161 188 1.4447590486 39.3138923909 B2 B2 (3) + 162 62 1.4672232613 39.9251746967 A1 A1 (1) + 163 130 1.4689068510 39.9709875012 B1 B1 (2) + 164 231 1.4703547488 40.0103868046 A2 A2 (4) + 165 189 1.4812842014 40.3077923294 B2 B2 (3) + 166 63 1.5346266639 41.7593145277 A1 A1 (1) + 167 190 1.5730398508 42.8045904827 B2 B2 (3) + 168 64 1.5766412643 42.9025899276 A1 A1 (1) + 169 65 1.6310786099 44.3839054104 A1 A1 (1) + 170 131 1.6609567443 45.1969307787 B1 B1 (2) + 171 191 1.6623495633 45.2348313105 B2 B2 (3) + 172 232 1.6661651401 45.3386584346 A2 A2 (4) + 173 66 1.6849126268 45.8488034830 A1 A1 (1) + 174 192 1.6927342333 46.0616402161 B2 B2 (3) + 175 132 1.7087238943 46.4967410127 B1 B1 (2) + 176 233 1.7305483371 47.0906142940 A2 A2 (4) + 177 193 1.7586749730 47.8559789676 B2 B2 (3) + 178 234 1.7699305544 48.1622589070 A2 A2 (4) + 179 133 1.7760359530 48.3283952485 B1 B1 (2) + 180 134 1.7982933188 48.9340489642 B1 B1 (2) + 181 67 1.8036764857 49.0805323820 A1 A1 (1) + 182 68 1.8372882857 49.9951559586 A1 A1 (1) + 183 235 1.8431284563 50.1540750791 A2 A2 (4) + 184 194 1.8530992608 50.4253944642 B2 B2 (3) + 185 135 1.8547087313 50.4691903836 B1 B1 (2) + 186 136 1.9121893264 52.0333168950 B1 B1 (2) + 187 69 1.9139441259 52.0810674172 A1 A1 (1) + 188 195 1.9402263227 52.7962423495 B2 B2 (3) + 189 70 1.9776557684 53.8147493467 A1 A1 (1) + 190 196 2.0132682833 54.7838151426 B2 B2 (3) + 191 236 2.0141562521 54.8079780041 A2 A2 (4) + 192 137 2.0813755494 56.6371080733 B1 B1 (2) + 193 71 2.1028481971 57.2214085223 A1 A1 (1) + 194 237 2.1719978426 59.1030660378 A2 A2 (4) + 195 72 2.1889023044 59.5630598301 A1 A1 (1) + 196 197 2.3003820183 62.5965770655 B2 B2 (3) + 197 138 2.3125884335 62.9287305107 B1 B1 (2) + 198 73 2.3767867442 64.6756553551 A1 A1 (1) + 199 74 2.4676546215 67.1482960036 A1 A1 (1) + 200 75 2.5005641310 68.0438092837 A1 A1 (1) + 201 198 2.5220765731 68.6291925958 B2 B2 (3) + 202 199 2.5700464130 69.9345182995 B2 B2 (3) + 203 139 2.6266387943 71.4744752860 B1 B1 (2) + 204 200 2.7532463294 74.9196414642 B2 B2 (3) + 205 140 2.7633910582 75.1956935685 B1 B1 (2) + 206 238 2.8369676829 77.1978153122 A2 A2 (4) + 207 76 2.8637067077 77.9254211686 A1 A1 (1) + 208 141 2.9342642646 79.8453899009 B1 B1 (2) + 209 77 3.0368185668 82.6360343376 A1 A1 (1) + 210 201 3.1224893279 84.9672542641 B2 B2 (3) + 211 78 3.1419978038 85.4981068817 A1 A1 (1) + 212 79 3.2830877243 89.3373588006 A1 A1 (1) + 213 142 3.2891333580 89.5018688587 B1 B1 (2) + 214 143 3.5841333375 97.5292264048 B1 B1 (2) + 215 80 3.5966372387 97.8694748538 A1 A1 (1) + 216 202 3.5996086910 97.9503321802 B2 B2 (3) + 217 239 3.6072499526 98.1582614793 A2 A2 (4) + 218 203 3.6178791290 98.4474960740 B2 B2 (3) + 219 240 3.6410102268 99.0769252445 A2 A2 (4) + 220 144 3.6705975016 99.8820359228 B1 B1 (2) + 221 204 3.6787930648 100.1050485345 B2 B2 (3) + 222 81 3.6910603979 100.4388596403 A1 A1 (1) + 223 145 3.7229157044 101.3056865991 B1 B1 (2) + 224 241 3.7337441514 101.6003436208 A2 A2 (4) + 225 82 3.7353839516 101.6449648545 A1 A1 (1) + 226 146 3.7874700512 103.0622996800 B1 B1 (2) + 227 83 3.7907827761 103.1524435061 A1 A1 (1) + 228 242 3.8123660576 103.7397544556 A2 A2 (4) + 229 205 3.8168460211 103.8616604590 B2 B2 (3) + 230 84 3.8605683801 105.0514063323 A1 A1 (1) + 231 206 3.8736221698 105.4066180092 B2 B2 (3) + 232 85 4.0858046212 111.1803960438 A1 A1 (1) + 233 147 4.1525417945 112.9964068558 B1 B1 (2) + 234 86 4.1529331233 113.0070554529 A1 A1 (1) + 235 207 4.1580635850 113.1466624135 B2 B2 (3) + 236 148 4.2680795372 116.1403486687 B1 B1 (2) + 237 243 4.3087726030 117.2476632826 A2 A2 (4) + 238 87 4.3103669983 117.2910489847 A1 A1 (1) + 239 208 4.4502565134 121.0976362148 B2 B2 (3) + 240 88 4.5165954973 122.9028117399 A1 A1 (1) + 241 89 4.8074428461 130.8171704578 A1 A1 (1) + 242 209 4.8511665026 132.0069516394 B2 B2 (3) + 243 149 4.9423458845 134.4880687598 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 363.04/ 59.25 seconds. +--executable xvscf finished with status 0 in 59.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 19 20 21 22 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11406847 AO integrals were read. + 7976542 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 22306274 AO integrals were read. + 16716336 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 43243476 AO integrals were read. + 32321376 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 32303212 AO integrals were read. + 25589760 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5239359 1 114 0.7229589 2 + 2 -1.4879057 1 115 0.7594017 2 + 3 -0.8486650 1 116 0.8892036 2 + 4 -0.8004233 1 117 0.9720323 2 + 5 -0.7118954 1 118 1.0546678 2 + 6 -0.6482113 1 119 1.0910875 2 + 7 -0.6254504 1 120 1.1689931 2 + 8 -0.6012588 1 121 1.2324004 2 + 9 -0.3561072 1 122 1.2774687 2 + 10 -1.5238912 2 123 1.2789407 2 + 11 -0.8249387 2 124 1.3296501 2 + 12 -0.6571347 2 125 1.3944480 2 + 13 -0.6484209 2 126 1.4689069 2 + 14 -0.5978596 2 127 1.6609567 2 + 15 -0.4356064 2 128 1.7087239 2 + 16 -1.4877877 3 129 1.7760360 2 + 17 -0.7982486 3 130 1.7982933 2 + 18 -0.6604029 3 131 1.8547087 2 + 19 -0.6266161 3 132 1.9121893 2 + 20 -0.6109826 3 133 2.0813755 2 + 21 -0.3334446 3 134 2.3125884 2 + 22 -0.6639215 4 135 2.6266388 2 + 23 -0.6168824 4 136 2.7633911 2 + 24 -0.4323572 4 137 2.9342643 2 + 25 0.0001302 1 138 3.2891334 2 + 26 0.0257369 1 139 3.5841333 2 + 27 0.0353026 1 140 3.6705975 2 + 28 0.0841626 1 141 3.7229157 2 + 29 0.0878389 1 142 3.7874701 2 + 30 0.0970503 1 143 4.1525418 2 + 31 0.1364118 1 144 4.2680795 2 + 32 0.1443416 1 145 4.9423459 2 + 33 0.1479689 1 146 0.0298805 3 + 34 0.1627045 1 147 0.0796796 3 + 35 0.1788971 1 148 0.1098412 3 + 36 0.1989063 1 149 0.1227186 3 + 37 0.2300746 1 150 0.1431419 3 + 38 0.2648707 1 151 0.1536392 3 + 39 0.2680684 1 152 0.1639456 3 + 40 0.3220627 1 153 0.2210263 3 + 41 0.3317585 1 154 0.2519670 3 + 42 0.3395022 1 155 0.3083681 3 + 43 0.3774727 1 156 0.3377119 3 + 44 0.4056434 1 157 0.3443727 3 + 45 0.4257162 1 158 0.4377866 3 + 46 0.4629441 1 159 0.4907741 3 + 47 0.4877548 1 160 0.5266635 3 + 48 0.5158813 1 161 0.5561936 3 + 49 0.5600350 1 162 0.6119047 3 + 50 0.6299420 1 163 0.7053645 3 + 51 0.6456832 1 164 0.7565721 3 + 52 0.7086447 1 165 0.8070637 3 + 53 0.7245894 1 166 0.9001749 3 + 54 0.7592032 1 167 0.9810471 3 + 55 0.8102926 1 168 1.0384173 3 + 56 0.9075038 1 169 1.0785094 3 + 57 0.9211015 1 170 1.1680806 3 + 58 0.9540685 1 171 1.1784066 3 + 59 1.0303256 1 172 1.2138079 3 + 60 1.0523828 1 173 1.4069546 3 + 61 1.1349019 1 174 1.4447590 3 + 62 1.1729910 1 175 1.4812842 3 + 63 1.2166854 1 176 1.5730399 3 + 64 1.2609053 1 177 1.6623496 3 + 65 1.2920196 1 178 1.6927342 3 + 66 1.3958891 1 179 1.7586750 3 + 67 1.4056103 1 180 1.8530993 3 + 68 1.4672233 1 181 1.9402263 3 + 69 1.5346267 1 182 2.0132683 3 + 70 1.5766413 1 183 2.3003820 3 + 71 1.6310786 1 184 2.5220766 3 + 72 1.6849126 1 185 2.5700464 3 + 73 1.8036765 1 186 2.7532463 3 + 74 1.8372883 1 187 3.1224893 3 + 75 1.9139441 1 188 3.5996087 3 + 76 1.9776558 1 189 3.6178791 3 + 77 2.1028482 1 190 3.6787931 3 + 78 2.1889023 1 191 3.8168460 3 + 79 2.3767867 1 192 3.8736222 3 + 80 2.4676546 1 193 4.1580636 3 + 81 2.5005641 1 194 4.4502565 3 + 82 2.8637067 1 195 4.8511665 3 + 83 3.0368186 1 196 0.0878192 4 + 84 3.1419978 1 197 0.1128994 4 + 85 3.2830877 1 198 0.1484988 4 + 86 3.5966372 1 199 0.1897438 4 + 87 3.6910604 1 200 0.2143366 4 + 88 3.7353840 1 201 0.3546324 4 + 89 3.7907828 1 202 0.3740694 4 + 90 3.8605684 1 203 0.4281450 4 + 91 4.0858046 1 204 0.5174193 4 + 92 4.1529331 1 205 0.5471501 4 + 93 4.3103670 1 206 0.7184098 4 + 94 4.5165955 1 207 0.7834826 4 + 95 4.8074428 1 208 0.9438608 4 + 96 0.0293822 2 209 1.1189527 4 + 97 0.0883247 2 210 1.1764380 4 + 98 0.1043755 2 211 1.2221785 4 + 99 0.1250073 2 212 1.2602375 4 + 100 0.1386965 2 213 1.3519082 4 + 101 0.1545100 2 214 1.4703547 4 + 102 0.1628950 2 215 1.6661651 4 + 103 0.1910174 2 216 1.7305483 4 + 104 0.2687532 2 217 1.7699306 4 + 105 0.3149395 2 218 1.8431285 4 + 106 0.3326182 2 219 2.0141563 4 + 107 0.3701855 2 220 2.1719978 4 + 108 0.4274005 2 221 2.8369677 4 + 109 0.4404025 2 222 3.6072500 4 + 110 0.4898632 2 223 3.6410102 4 + 111 0.5866622 2 224 3.7337442 4 + 112 0.6101305 2 225 3.8123661 4 + 113 0.6713449 2 226 4.3087726 4 +------------------------------------------------------------------------ + -1.5239359386662625 -1.4879057201317687 -0.84866499398211381 -0.80042333599735638 -0.71189537057782815 -0.64821134018290072 -0.62545041414764924 -0.60125881998384456 -0.35610718398438590 -1.5238912324113341 -0.82493866532840521 -0.65713470831277021 -0.64842089251280666 -0.59785960487883216 -0.43560644307026258 -1.4877876965157950 -0.79824857698675211 -0.66040288174097017 -0.62661612917576426 -0.61098262778718337 -0.33344457062760707 -0.66392145492196741 -0.61688238561554576 -0.43235721795126059 1.3018931300439363E-004 2.5736901132894535E-002 3.5302562166286161E-002 8.4162607626018140E-002 8.7838864941328545E-002 9.7050310140916612E-002 0.13641181481218470 0.14434161639643797 0.14796890642267119 0.16270446226625221 0.17889712072052597 0.19890625673779361 0.23007462413811813 0.26487071498031844 0.26806835777238192 0.32206270908486268 0.33175846440360474 0.33950221166847899 0.37747274857945684 0.40564336803775763 0.42571623188165575 0.46294408878968435 0.48775482566243422 0.51588131938512727 0.56003498106155170 0.62994201256452842 0.64568321706913023 0.70864469831023702 0.72458937822879754 0.75920321169975324 0.81029255724907490 0.90750383452986583 0.92110152260208744 0.95406854288584364 1.0303255898554198 1.0523827514114523 1.1349018961262500 1.1729909618744538 1.2166854286095634 1.2609052998396040 1.2920195617000911 1.3958891027327271 1.4056102586125310 1.4672232613012626 1.5346266639181918 1.5766412643175769 1.6310786099336063 1.6849126267869017 1.8036764857027587 1.8372882857048158 1.9139441259443530 1.9776557683840568 2.1028481970645170 2.1889023043977516 2.3767867441514916 2.4676546214716923 2.5005641309555271 2.8637067077084044 3.0368185668071015 3.1419978038206446 3.2830877242573333 3.5966372387309447 3.6910603979185823 3.7353839516461762 3.7907827760833213 3.8605683800821953 4.0858046211585037 4.1529331233074096 4.3103669982732722 4.5165954973054525 4.8074428460611518 2.9382231595891751E-002 8.8324748021449406E-002 0.10437548153300331 0.12500734279899331 0.13869649986643529 0.15450996868276304 0.16289504351511810 0.19101744541824470 0.26875318450171687 0.31493946828662883 0.33261816767943203 0.37018549912102111 0.42740052388598065 0.44040248755097561 0.48986322100736629 0.58666224472838557 0.61013051390006068 0.67134490134139346 0.72295887735043973 0.75940169120633605 0.88920356383798849 0.97203231588022321 1.0546678350647745 1.0910874689255707 1.1689930664427897 1.2324003742817924 1.2774687461476286 1.2789407430724011 1.3296500923178221 1.3944480036215956 1.4689068509917598 1.6609567442520714 1.7087238943056196 1.7760359529723420 1.7982933188236767 1.8547087313326804 1.9121893264345158 2.0813755493707711 2.3125884335131954 2.6266387943355163 2.7633910581896961 2.9342642645981574 3.2891333580160582 3.5841333375485327 3.6705975015881847 3.7229157044273964 3.7874700512285004 4.1525417945431213 4.2680795372092470 4.9423458845458184 2.9880497506146977E-002 7.9679645119651143E-002 0.10984120844262461 0.12271859815993838 0.14314192642040810 0.15363923724094114 0.16394557866705656 0.22102633010061556 0.25196702176123353 0.30836814489158304 0.33771191079566726 0.34437273161729220 0.43778662895580328 0.49077409874996919 0.52666345571686213 0.55619362098274427 0.61190474421469376 0.70536451280405565 0.75657213120100020 0.80706372081401878 0.90017486699061378 0.98104706485216531 1.0384173414610787 1.0785093780444779 1.1680805819276694 1.1784066230413817 1.2138078871542275 1.4069546194857545 1.4447590485578559 1.4812842014287488 1.5730398507663830 1.6623495632528997 1.6927342332820909 1.7586749730467441 1.8530992608113350 1.9402263226889185 2.0132682832504885 2.3003820182672960 2.5220765731391470 2.5700464129854015 2.7532463294089284 3.1224893279067159 3.5996086909799638 3.6178791289973780 3.6787930647624347 3.8168460211048210 3.8736221698027378 4.1580635850177936 4.4502565134107916 4.8511665025954747 8.7819223818966702E-002 0.11289935734214633 0.14849882306332934 0.18974378295470334 0.21433656678935592 0.35463239881887199 0.37406941178625452 0.42814495015568960 0.51741932797836643 0.54715009122931990 0.71840982727066371 0.78348260846852702 0.94386084554690997 1.1189527020104226 1.1764380276886375 1.2221785104845768 1.2602374953934090 1.3519082133765288 1.4703547488359476 1.6661651400853368 1.7305483371330845 1.7699305543941954 1.8431284562721104 2.0141562521243825 2.1719978425559474 2.8369676828765780 3.6072499525791288 3.6410102267888651 3.7337441513841223 3.8123660576405456 4.3087726029613123 + @CHECKOUT-I, Total execution time (CPU/WALL): 258.61/ 38.18 seconds. +--executable xvtran finished with status 0 in 38.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52761154 + PPPH 24957756 + PPHH 2954712 + PHPH 1551549 + PHHH 367200 + HHHH 11643 + + TOTAL 82604014 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.224297530293 a.u. + E2(AA) = -0.295871562206 a.u. + E2(AB) = -1.301770446352 a.u. + E2(TOT) = -1.893513570765 a.u. + Total MP2 energy = -1715.117811101058 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 197 197]-0.07330 [ 21 21 152 152]-0.06384 [ 24 21 197 152]-0.05805 +[ 21 24 152 197]-0.05805 [ 24 15 197 99] 0.04720 [ 15 24 99 197] 0.04720 +[ 21 15 152 99] 0.04183 [ 15 21 99 152] 0.04183 [ 21 9 152 33] 0.04012 +[ 9 21 33 152] 0.04012 [ 15 15 99 99]-0.03913 [ 24 9 197 33] 0.03827 +[ 9 24 33 197] 0.03827 [ 24 24 197 196]-0.03454 [ 24 24 196 197]-0.03454 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5904576 symmetry allowed elements): 0.7172669156. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.99/ 10.08 seconds. +--executable xintprc finished with status 0 in 10.18 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.893513570765 a.u. + The total correlation energy is -1.455243559504 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.10668738E+00. + Largest element of DIIS residual : 0.10668738E+00. + The total correlation energy is -1.861172320346 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.15235062E+00. + Largest element of DIIS residual : -0.36746275E-01. + The total correlation energy is -1.689347198227 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.39357697E-01. + Largest element of DIIS residual : -0.12868557E-01. + The total correlation energy is -1.687810086701 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12907862E-01. + Largest element of DIIS residual : -0.77949792E-02. + The total correlation energy is -1.713627258262 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.46790189E-02. + Largest element of DIIS residual : -0.40353337E-02. + The total correlation energy is -1.714234640448 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.33377091E-02. + Largest element of DIIS residual : -0.20679529E-02. + The total correlation energy is -1.713514233513 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.21464191E-02. + Largest element of DIIS residual : 0.11665783E-02. + The total correlation energy is -1.714455089919 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.10787032E-02. + Largest element of DIIS residual : 0.66800347E-03. + The total correlation energy is -1.714685831095 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.54840955E-03. + Largest element of DIIS residual : 0.42628136E-03. + The total correlation energy is -1.714405443967 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.37569197E-03. + Largest element of DIIS residual : 0.29625615E-03. + The total correlation energy is -1.714484811498 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.21608666E-03. + Largest element of DIIS residual : 0.19879583E-03. + The total correlation energy is -1.714481357391 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.16890149E-03. + Largest element of DIIS residual : 0.12448255E-03. + The total correlation energy is -1.714434777693 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.10117800E-03. + Largest element of DIIS residual : 0.75610863E-04. + The total correlation energy is -1.714477365062 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.66033393E-04. + Largest element of DIIS residual : 0.33428341E-04. + The total correlation energy is -1.714471447316 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.42521768E-04. + Largest element of DIIS residual : -0.42566225E-04. + The total correlation energy is -1.714457093762 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.32082691E-04. + Largest element of DIIS residual : -0.31502664E-04. + The total correlation energy is -1.714468916933 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.39726237E-04. + Largest element of DIIS residual : -0.31985175E-04. + The total correlation energy is -1.714462779087 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23531164E-04. + Largest element of DIIS residual : -0.24967794E-04. + The total correlation energy is -1.714462928202 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.24614438E-04. + Largest element of DIIS residual : -0.17002640E-04. + The total correlation energy is -1.714463304705 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.18102113E-04. + Largest element of DIIS residual : -0.12087215E-04. + The total correlation energy is -1.714460673046 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11859424E-04. + Largest element of DIIS residual : -0.84582042E-05. + The total correlation energy is -1.714458974404 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.61610651E-05. + Largest element of DIIS residual : -0.47680263E-05. + The total correlation energy is -1.714460195405 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.49375126E-05. + Largest element of DIIS residual : -0.19095937E-05. + The total correlation energy is -1.714459056119 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.24025077E-05. + Largest element of DIIS residual : 0.18442872E-05. + The total correlation energy is -1.714460221539 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.10365578E-05. + Largest element of DIIS residual : -0.99649047E-06. + The total correlation energy is -1.714460147951 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.11674786E-05. + Largest element of DIIS residual : 0.77479193E-06. + The total correlation energy is -1.714460082731 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.72025448E-06. + Largest element of DIIS residual : 0.52997384E-06. + The total correlation energy is -1.714460345999 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : 0.63397720E-06. + Largest element of DIIS residual : 0.74892459E-06. + The total correlation energy is -1.714460509879 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.59465234E-06. + Largest element of DIIS residual : 0.50381281E-06. + The total correlation energy is -1.714460464362 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : 0.50486390E-06. + Largest element of DIIS residual : 0.42343813E-06. + The total correlation energy is -1.714460653693 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : 0.26310205E-06. + Largest element of DIIS residual : 0.30405775E-06. + The total correlation energy is -1.714460597295 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.32511328E-06. + Largest element of DIIS residual : 0.26412122E-06. + The total correlation energy is -1.714460577610 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : 0.21432251E-06. + Largest element of DIIS residual : 0.12838052E-06. + The total correlation energy is -1.714460603036 a.u. + Convergence information after 34 iterations: + Largest element of residual vector : 0.11934934E-06. + Largest element of DIIS residual : 0.76802184E-07. + The total correlation energy is -1.714460600170 a.u. + Convergence information after 35 iterations: + Largest element of residual vector : -0.70675096E-07. + Largest element of DIIS residual : 0.68927666E-07. + Amplitude equations converged in 35iterations. + The total correlation energy is -1.714460588051 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 8 41 ]-0.10299 [ 15 99 ] 0.09212 [ 24 197 ]-0.06069 +[ 8 37 ] 0.06025 [ 21 152 ]-0.05398 [ 15 98 ]-0.04952 +[ 22 197 ]-0.04904 [ 8 40 ] 0.04701 [ 9 25 ] 0.04642 +[ 8 39 ] 0.04557 [ 8 44 ]-0.04406 [ 9 33 ] 0.04206 +[ 12 99 ] 0.04204 [ 15 97 ] 0.04176 [ 19 152 ]-0.03878 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1332 symmetry allowed elements): 0.3035038856. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 197 197]-0.05314 [ 21 21 152 152]-0.04259 [ 24 21 197 152]-0.03179 +[ 21 24 152 197]-0.03179 [ 15 15 99 99]-0.03171 [ 24 15 197 99] 0.02956 +[ 15 24 99 197] 0.02956 [ 24 8 197 41] 0.02620 [ 8 24 41 197] 0.02620 +[ 24 24 197 196]-0.02530 [ 24 24 196 197]-0.02530 [ 21 9 152 33] 0.02491 +[ 9 21 33 152] 0.02491 [ 9 9 25 25]-0.02481 [ 9 9 33 33]-0.02478 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 5904576 symmetry allowed elements): 0.6944213456. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.893513570765 -1715.117811101058 DIIS + 1 -1.455243559504 -1714.679541089797 DIIS + 2 -1.861172320346 -1715.085469850640 DIIS + 3 -1.689347198227 -1714.913644728520 DIIS + 4 -1.687810086701 -1714.912107616994 DIIS + 5 -1.713627258262 -1714.937924788555 DIIS + 6 -1.714234640448 -1714.938532170741 DIIS + 7 -1.713514233513 -1714.937811763806 DIIS + 8 -1.714455089919 -1714.938752620212 DIIS + 9 -1.714685831095 -1714.938983361388 DIIS + 10 -1.714405443967 -1714.938702974260 DIIS + 11 -1.714484811498 -1714.938782341791 DIIS + 12 -1.714481357391 -1714.938778887684 DIIS + 13 -1.714434777693 -1714.938732307986 DIIS + 14 -1.714477365062 -1714.938774895355 DIIS + 15 -1.714471447316 -1714.938768977609 DIIS + 16 -1.714457093762 -1714.938754624055 DIIS + 17 -1.714468916933 -1714.938766447226 DIIS + 18 -1.714462779087 -1714.938760309380 DIIS + 19 -1.714462928202 -1714.938760458495 DIIS + 20 -1.714463304705 -1714.938760834998 DIIS + 21 -1.714460673046 -1714.938758203339 DIIS + 22 -1.714458974404 -1714.938756504697 DIIS + 23 -1.714460195405 -1714.938757725698 DIIS + 24 -1.714459056119 -1714.938756586412 DIIS + 25 -1.714460221539 -1714.938757751833 DIIS + 26 -1.714460147951 -1714.938757678244 DIIS + 27 -1.714460082731 -1714.938757613024 DIIS + 28 -1.714460345999 -1714.938757876292 DIIS + 29 -1.714460509879 -1714.938758040172 DIIS + 30 -1.714460464362 -1714.938757994655 DIIS + 31 -1.714460653693 -1714.938758183986 DIIS + 32 -1.714460597295 -1714.938758127588 DIIS + 33 -1.714460577610 -1714.938758107903 DIIS + 34 -1.714460603036 -1714.938758133330 DIIS + 35 -1.714460588051 -1714.938758118345 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.938758118345 + E(CCSD + T(CCSD)) = -1715.094611278497 + E(CCSD(T)) = -1715.054722002668 + @CHECKOUT-I, Total execution time (CPU/WALL): 70885.17/ 2271.06 seconds. +--executable xvcc finished with status 0 in 2271.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.87546809E-01. + Largest element of DIIS residual : 0.87546809E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.92254396E-01. + Largest element of DIIS residual : -0.89482274E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.17434939E-01. + Largest element of DIIS residual : -0.10350259E-01. + Convergence information after 4 iterations: + Largest element of residual vector : -0.78294937E-02. + Largest element of DIIS residual : -0.50286234E-02. + Convergence information after 5 iterations: + Largest element of residual vector : -0.73883204E-02. + Largest element of DIIS residual : -0.60640428E-02. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47510812E-02. + Largest element of DIIS residual : -0.35989926E-02. + Convergence information after 7 iterations: + Largest element of residual vector : -0.42165192E-02. + Largest element of DIIS residual : -0.24987458E-02. + Convergence information after 8 iterations: + Largest element of residual vector : -0.24617660E-02. + Largest element of DIIS residual : -0.16937569E-02. + Convergence information after 9 iterations: + Largest element of residual vector : -0.14769214E-02. + Largest element of DIIS residual : -0.78542148E-03. + Convergence information after 10 iterations: + Largest element of residual vector : -0.83964801E-03. + Largest element of DIIS residual : 0.38502558E-03. + Convergence information after 11 iterations: + Largest element of residual vector : -0.38989396E-03. + Largest element of DIIS residual : 0.26862497E-03. + Convergence information after 12 iterations: + Largest element of residual vector : 0.23059634E-03. + Largest element of DIIS residual : 0.16376805E-03. + Convergence information after 13 iterations: + Largest element of residual vector : -0.14798255E-03. + Largest element of DIIS residual : -0.10068562E-03. + Convergence information after 14 iterations: + Largest element of residual vector : 0.88920320E-04. + Largest element of DIIS residual : 0.69586990E-04. + Convergence information after 15 iterations: + Largest element of residual vector : -0.89400687E-04. + Largest element of DIIS residual : -0.74434573E-04. + Convergence information after 16 iterations: + Largest element of residual vector : -0.67467138E-04. + Largest element of DIIS residual : -0.63563191E-04. + Convergence information after 17 iterations: + Largest element of residual vector : -0.62000508E-04. + Largest element of DIIS residual : -0.52645105E-04. + Convergence information after 18 iterations: + Largest element of residual vector : -0.52848780E-04. + Largest element of DIIS residual : -0.44463045E-04. + Convergence information after 19 iterations: + Largest element of residual vector : -0.38493576E-04. + Largest element of DIIS residual : -0.29330267E-04. + Convergence information after 20 iterations: + Largest element of residual vector : -0.32040712E-04. + Largest element of DIIS residual : -0.22367872E-04. + Convergence information after 21 iterations: + Largest element of residual vector : -0.17895728E-04. + Largest element of DIIS residual : -0.97984874E-05. + Convergence information after 22 iterations: + Largest element of residual vector : -0.12967524E-04. + Largest element of DIIS residual : -0.52053238E-05. + Convergence information after 23 iterations: + Largest element of residual vector : -0.46013889E-05. + Largest element of DIIS residual : 0.31618601E-05. + Convergence information after 24 iterations: + Largest element of residual vector : -0.30755090E-05. + Largest element of DIIS residual : 0.23158961E-05. + Convergence information after 25 iterations: + Largest element of residual vector : -0.23957087E-05. + Largest element of DIIS residual : -0.19814214E-05. + Convergence information after 26 iterations: + Largest element of residual vector : -0.14802861E-05. + Largest element of DIIS residual : -0.11257587E-05. + Convergence information after 27 iterations: + Largest element of residual vector : -0.15232433E-05. + Largest element of DIIS residual : -0.13538352E-05. + Convergence information after 28 iterations: + Largest element of residual vector : -0.11037213E-05. + Largest element of DIIS residual : -0.10287722E-05. + Convergence information after 29 iterations: + Largest element of residual vector : -0.10520840E-05. + Largest element of DIIS residual : -0.81879346E-06. + Convergence information after 30 iterations: + Largest element of residual vector : -0.75521026E-06. + Largest element of DIIS residual : -0.63037368E-06. + Convergence information after 31 iterations: + Largest element of residual vector : -0.61430712E-06. + Largest element of DIIS residual : -0.40155003E-06. + Convergence information after 32 iterations: + Largest element of residual vector : -0.45493403E-06. + Largest element of DIIS residual : -0.30229723E-06. + Convergence information after 33 iterations: + Largest element of residual vector : -0.22813198E-06. + Largest element of DIIS residual : -0.14646645E-06. + Convergence information after 34 iterations: + Largest element of residual vector : -0.18350776E-06. + Largest element of DIIS residual : -0.11010759E-06. + Convergence information after 35 iterations: + Largest element of residual vector : -0.78452962E-07. + Largest element of DIIS residual : -0.69861196E-07. + Amplitude equations converged in 35 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5174.25/ 215.29 seconds. +--executable xlambda finished with status 0 in 215.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 89 + 2 60 + 3 60 + 4 34 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C2v + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 18 10 10 3 + Beta population by irrep: 18 10 10 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2408117 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 18 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.224297530293143 0.0000000000D+00 + + + calling reload -8954241973046 -8954241973289 -8954241905737 -8954241846688 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000313 + E(SCF)= -1713.224297530293143 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 22 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 15 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3293511085 -7111.1331666873 A1 A1 (1) + 2 2 -31.8945255805 -867.8941639312 A1 A1 (1) + 3 90 -27.3862230123 -745.2170142651 B1 B1 (2) + 4 150 -27.3740868841 -744.8867734291 B2 B2 (3) + 5 3 -27.3625929202 -744.5740067705 A1 A1 (1) + 6 91 -20.6908898261 -563.0277359439 E B1 (2) + 7 4 -20.6908889049 -563.0277108774 E A1 (1) + 8 151 -20.6561176001 -562.0815355730 E B2 (3) + 9 5 -20.6561173252 -562.0815280904 E A1 (1) + 10 92 -11.4098572524 -310.4780002336 E B1 (2) + 11 6 -11.4098540860 -310.4779140735 E A1 (1) + 12 7 -11.3872629077 -309.8631768589 E A1 (1) + 13 152 -11.3872619233 -309.8631500712 E B2 (3) + 14 8 -4.0853197842 -111.1672029587 A1 A1 (1) + 15 93 -2.6802809115 -72.9341515033 B1 B1 (2) + 16 153 -2.6716568135 -72.6994778643 B2 B2 (3) + 17 9 -2.6524660944 -72.1772718509 A1 A1 (1) + 18 10 -1.5239359387 -41.4684051041 A1 A1 (1) + 19 94 -1.5238912324 -41.4671885850 B1 B1 (2) + 20 11 -1.4879057201 -40.4879730136 A1 A1 (1) + 21 154 -1.4877876965 -40.4847614277 B2 B2 (3) + 22 12 -0.8486649940 -23.0933485294 A1 A1 (1) + 23 95 -0.8249386653 -22.4477223037 B1 B1 (2) + 24 13 -0.8004233360 -21.7806262781 A1 A1 (1) + 25 155 -0.7982485770 -21.7214480769 B2 B2 (3) + 26 14 -0.7118953706 -19.3716578695 A1 A1 (1) + 27 210 -0.6639214549 -18.0662212574 A2 A2 (4) + 28 156 -0.6604028817 -17.9704760135 B2 B2 (3) + 29 96 -0.6571347083 -17.8815444933 B1 B1 (2) + 30 97 -0.6484208925 -17.6444295107 B1 B1 (2) + 31 15 -0.6482113402 -17.6387273019 A1 A1 (1) + 32 157 -0.6266161292 -17.0510917356 B2 B2 (3) + 33 16 -0.6254504141 -17.0193710171 A1 A1 (1) + 34 211 -0.6168823856 -16.7862231077 A2 A2 (4) + 35 158 -0.6109826278 -16.6256825355 B2 B2 (3) + 36 17 -0.6012588200 -16.3610842732 A1 A1 (1) + 37 98 -0.5978596049 -16.2685869277 B1 B1 (2) + 38 99 -0.4356064431 -11.8534539339 B1 B1 (2) + 39 212 -0.4323572180 -11.7650380234 A2 A2 (4) + 40 18 -0.3561071840 -9.6901691149 A1 A1 (1) + 41 159 -0.3334445706 -9.0734880540 B2 B2 (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 19 0.0001301893 0.0035426313 A1 A1 (1) + 43 20 0.0257369011 0.7003366843 A1 A1 (1) + 44 100 0.0293822316 0.7995311691 B1 B1 (2) + 45 160 0.0298804975 0.8130896738 B2 B2 (3) + 46 21 0.0353025622 0.9606315541 A1 A1 (1) + 47 161 0.0796796451 2.1681933725 B2 B2 (3) + 48 22 0.0841626076 2.2901809841 A1 A1 (1) + 49 213 0.0878192238 2.3896825692 A2 A2 (4) + 50 23 0.0878388649 2.3902170313 A1 A1 (1) + 51 101 0.0883247480 2.4034385821 B1 B1 (2) + 52 24 0.0970503101 2.6408731983 A1 A1 (1) + 53 102 0.1043754815 2.8402012456 B1 B1 (2) + 54 162 0.1098412084 2.9889312361 B2 B2 (3) + 55 214 0.1128993573 3.0721476983 A2 A2 (4) + 56 163 0.1227185982 3.3393428248 B2 B2 (3) + 57 103 0.1250073428 3.4016227327 B1 B1 (2) + 58 25 0.1364118148 3.7119541931 A1 A1 (1) + 59 104 0.1386964999 3.7741236341 B1 B1 (2) + 60 164 0.1431419264 3.8950898404 B2 B2 (3) + 61 26 0.1443416164 3.9277350643 A1 A1 (1) + 62 27 0.1479689064 4.0264386439 A1 A1 (1) + 63 215 0.1484988231 4.0408584088 A2 A2 (4) + 64 165 0.1536392372 4.1807361898 B2 B2 (3) + 65 105 0.1545099687 4.2044299969 B1 B1 (2) + 66 28 0.1627044623 4.4274135036 A1 A1 (1) + 67 106 0.1628950435 4.4325994830 B1 B1 (2) + 68 166 0.1639455787 4.4611859978 B2 B2 (3) + 69 29 0.1788971207 4.8680381411 A1 A1 (1) + 70 216 0.1897437830 5.1631908257 A2 A2 (4) + 71 107 0.1910174454 5.1978489434 B1 B1 (2) + 72 30 0.1989062567 5.4125144128 A1 A1 (1) + 73 217 0.2143365668 5.8323944955 A2 A2 (4) + 74 167 0.2210263301 6.0144322099 B2 B2 (3) + 75 31 0.2300746241 6.2606488080 A1 A1 (1) + 76 168 0.2519670218 6.8563712333 B2 B2 (3) + 77 32 0.2648707150 7.2074985768 A1 A1 (1) + 78 33 0.2680683578 7.2945108608 A1 A1 (1) + 79 108 0.2687531845 7.3131459434 B1 B1 (2) + 80 169 0.3083681449 8.3911238190 B2 B2 (3) + 81 109 0.3149394683 8.5699386193 B1 B1 (2) + 82 34 0.3220627091 8.7637718558 A1 A1 (1) + 83 35 0.3317584644 9.0276067711 A1 A1 (1) + 84 110 0.3326181677 9.0510004865 B1 B1 (2) + 85 170 0.3377119108 9.1896082834 B2 B2 (3) + 86 36 0.3395022117 9.2383248469 A1 A1 (1) + 87 171 0.3443727316 9.3708584325 B2 B2 (3) + 88 218 0.3546323988 9.6500381703 A2 A2 (4) + 89 111 0.3701854991 10.0732595457 B1 B1 (2) + 90 219 0.3740694118 10.1789461823 A2 A2 (4) + 91 37 0.3774727486 10.2715556846 A1 A1 (1) + 92 38 0.4056433680 11.0381172113 A1 A1 (1) + 93 39 0.4257162319 11.5843276053 A1 A1 (1) + 94 112 0.4274005239 11.6301595208 B1 B1 (2) + 95 220 0.4281449502 11.6504163895 A2 A2 (4) + 96 172 0.4377866290 11.9127798079 B2 B2 (3) + 97 113 0.4404024876 11.9839609391 B1 B1 (2) + 98 40 0.4629440888 12.5973490928 A1 A1 (1) + 99 41 0.4877548257 13.2724835663 A1 A1 (1) + 100 114 0.4898632210 13.3298559204 B1 B1 (2) + 101 173 0.4907740987 13.3546421639 B2 B2 (3) + 102 42 0.5158813194 14.0378443707 A1 A1 (1) + 103 221 0.5174193280 14.0796957122 A2 A2 (4) + 104 174 0.5266634557 14.3312412163 B2 B2 (3) + 105 222 0.5471500912 14.8887109098 A2 A2 (4) + 106 175 0.5561936210 15.1347978652 B2 B2 (3) + 107 43 0.5600349811 15.2393265871 A1 A1 (1) + 108 115 0.5866622447 15.9638912676 B1 B1 (2) + 109 116 0.6101305139 16.6024953378 B1 B1 (2) + 110 176 0.6119047442 16.6507745991 B2 B2 (3) + 111 44 0.6299420126 17.1415936237 A1 A1 (1) + 112 45 0.6456832171 17.5699335746 A1 A1 (1) + 113 117 0.6713449013 18.2682235040 B1 B1 (2) + 114 177 0.7053645128 19.1939441947 B2 B2 (3) + 115 46 0.7086446983 19.2832025801 A1 A1 (1) + 116 223 0.7184098273 19.5489252482 A2 A2 (4) + 117 118 0.7229588774 19.6727111940 B1 B1 (2) + 118 47 0.7245893782 19.7170793786 A1 A1 (1) + 119 178 0.7565721312 20.5873743319 B2 B2 (3) + 120 48 0.7592032117 20.6589696721 A1 A1 (1) + 121 119 0.7594016912 20.6643705740 B1 B1 (2) + 122 224 0.7834826085 21.3196456463 A2 A2 (4) + 123 179 0.8070637208 21.9613203353 B2 B2 (3) + 124 49 0.8102925572 22.0491814415 A1 A1 (1) + 125 120 0.8892035638 24.1964590962 B1 B1 (2) + 126 180 0.9001748670 24.4950034327 B2 B2 (3) + 127 50 0.9075038345 24.6944347784 A1 A1 (1) + 128 51 0.9211015226 25.0644466818 A1 A1 (1) + 129 225 0.9438608455 25.6837593444 A2 A2 (4) + 130 52 0.9540685429 25.9615249103 A1 A1 (1) + 131 121 0.9720323159 26.4503440246 B1 B1 (2) + 132 181 0.9810470649 26.6956478151 B2 B2 (3) + 133 53 1.0303255899 28.0365846524 A1 A1 (1) + 134 182 1.0384173415 28.2567724077 B2 B2 (3) + 135 54 1.0523827514 28.6367905322 A1 A1 (1) + 136 122 1.0546678351 28.6989708196 B1 B1 (2) + 137 183 1.0785093780 29.3477321865 B2 B2 (3) + 138 123 1.0910874689 29.6899994399 B1 B1 (2) + 139 226 1.1189527020 30.4482509809 A2 A2 (4) + 140 55 1.1349018961 30.8822506169 A1 A1 (1) + 141 184 1.1680805819 31.7850885569 B2 B2 (3) + 142 124 1.1689930664 31.8099185229 B1 B1 (2) + 143 56 1.1729909619 31.9187067883 A1 A1 (1) + 144 227 1.1764380277 32.0125062178 A2 A2 (4) + 145 185 1.1784066230 32.0660744207 B2 B2 (3) + 146 186 1.2138078872 33.0293917913 B2 B2 (3) + 147 57 1.2166854286 33.1076936751 A1 A1 (1) + 148 228 1.2221785105 33.2571680320 A2 A2 (4) + 149 125 1.2324003743 33.5353190869 B1 B1 (2) + 150 229 1.2602374954 34.2928056622 A2 A2 (4) + 151 58 1.2609052998 34.3109775450 A1 A1 (1) + 152 126 1.2774687461 34.7616918329 B1 B1 (2) + 153 127 1.2789407431 34.8017469056 B1 B1 (2) + 154 59 1.2920195617 35.1576396537 A1 A1 (1) + 155 128 1.3296500923 36.1816184499 B1 B1 (2) + 156 230 1.3519082134 36.7872927158 A2 A2 (4) + 157 129 1.3944480036 37.9448592579 B1 B1 (2) + 158 60 1.3958891027 37.9840735583 A1 A1 (1) + 159 61 1.4056102586 38.2485996581 A1 A1 (1) + 160 187 1.4069546195 38.2851815772 B2 B2 (3) + 161 188 1.4447590486 39.3138923909 B2 B2 (3) + 162 62 1.4672232613 39.9251746967 A1 A1 (1) + 163 130 1.4689068510 39.9709875012 B1 B1 (2) + 164 231 1.4703547488 40.0103868046 A2 A2 (4) + 165 189 1.4812842014 40.3077923294 B2 B2 (3) + 166 63 1.5346266639 41.7593145277 A1 A1 (1) + 167 190 1.5730398508 42.8045904827 B2 B2 (3) + 168 64 1.5766412643 42.9025899276 A1 A1 (1) + 169 65 1.6310786099 44.3839054104 A1 A1 (1) + 170 131 1.6609567443 45.1969307787 B1 B1 (2) + 171 191 1.6623495633 45.2348313105 B2 B2 (3) + 172 232 1.6661651401 45.3386584346 A2 A2 (4) + 173 66 1.6849126268 45.8488034830 A1 A1 (1) + 174 192 1.6927342333 46.0616402161 B2 B2 (3) + 175 132 1.7087238943 46.4967410127 B1 B1 (2) + 176 233 1.7305483371 47.0906142940 A2 A2 (4) + 177 193 1.7586749730 47.8559789676 B2 B2 (3) + 178 234 1.7699305544 48.1622589070 A2 A2 (4) + 179 133 1.7760359530 48.3283952485 B1 B1 (2) + 180 134 1.7982933188 48.9340489642 B1 B1 (2) + 181 67 1.8036764857 49.0805323820 A1 A1 (1) + 182 68 1.8372882857 49.9951559586 A1 A1 (1) + 183 235 1.8431284563 50.1540750791 A2 A2 (4) + 184 194 1.8530992608 50.4253944642 B2 B2 (3) + 185 135 1.8547087313 50.4691903836 B1 B1 (2) + 186 136 1.9121893264 52.0333168950 B1 B1 (2) + 187 69 1.9139441259 52.0810674172 A1 A1 (1) + 188 195 1.9402263227 52.7962423495 B2 B2 (3) + 189 70 1.9776557684 53.8147493467 A1 A1 (1) + 190 196 2.0132682833 54.7838151426 B2 B2 (3) + 191 236 2.0141562521 54.8079780041 A2 A2 (4) + 192 137 2.0813755494 56.6371080733 B1 B1 (2) + 193 71 2.1028481971 57.2214085223 A1 A1 (1) + 194 237 2.1719978426 59.1030660378 A2 A2 (4) + 195 72 2.1889023044 59.5630598301 A1 A1 (1) + 196 197 2.3003820183 62.5965770655 B2 B2 (3) + 197 138 2.3125884335 62.9287305107 B1 B1 (2) + 198 73 2.3767867442 64.6756553551 A1 A1 (1) + 199 74 2.4676546215 67.1482960036 A1 A1 (1) + 200 75 2.5005641310 68.0438092837 A1 A1 (1) + 201 198 2.5220765731 68.6291925958 B2 B2 (3) + 202 199 2.5700464130 69.9345182995 B2 B2 (3) + 203 139 2.6266387943 71.4744752860 B1 B1 (2) + 204 200 2.7532463294 74.9196414642 B2 B2 (3) + 205 140 2.7633910582 75.1956935685 B1 B1 (2) + 206 238 2.8369676829 77.1978153122 A2 A2 (4) + 207 76 2.8637067077 77.9254211686 A1 A1 (1) + 208 141 2.9342642646 79.8453899009 B1 B1 (2) + 209 77 3.0368185668 82.6360343376 A1 A1 (1) + 210 201 3.1224893279 84.9672542641 B2 B2 (3) + 211 78 3.1419978038 85.4981068817 A1 A1 (1) + 212 79 3.2830877243 89.3373588006 A1 A1 (1) + 213 142 3.2891333580 89.5018688587 B1 B1 (2) + 214 143 3.5841333375 97.5292264048 B1 B1 (2) + 215 80 3.5966372387 97.8694748538 A1 A1 (1) + 216 202 3.5996086910 97.9503321802 B2 B2 (3) + 217 239 3.6072499526 98.1582614793 A2 A2 (4) + 218 203 3.6178791290 98.4474960740 B2 B2 (3) + 219 240 3.6410102268 99.0769252445 A2 A2 (4) + 220 144 3.6705975016 99.8820359228 B1 B1 (2) + 221 204 3.6787930648 100.1050485345 B2 B2 (3) + 222 81 3.6910603979 100.4388596403 A1 A1 (1) + 223 145 3.7229157044 101.3056865991 B1 B1 (2) + 224 241 3.7337441514 101.6003436208 A2 A2 (4) + 225 82 3.7353839516 101.6449648545 A1 A1 (1) + 226 146 3.7874700512 103.0622996800 B1 B1 (2) + 227 83 3.7907827761 103.1524435061 A1 A1 (1) + 228 242 3.8123660576 103.7397544556 A2 A2 (4) + 229 205 3.8168460211 103.8616604590 B2 B2 (3) + 230 84 3.8605683801 105.0514063323 A1 A1 (1) + 231 206 3.8736221698 105.4066180092 B2 B2 (3) + 232 85 4.0858046212 111.1803960438 A1 A1 (1) + 233 147 4.1525417945 112.9964068558 B1 B1 (2) + 234 86 4.1529331233 113.0070554529 A1 A1 (1) + 235 207 4.1580635850 113.1466624135 B2 B2 (3) + 236 148 4.2680795372 116.1403486687 B1 B1 (2) + 237 243 4.3087726030 117.2476632826 A2 A2 (4) + 238 87 4.3103669983 117.2910489847 A1 A1 (1) + 239 208 4.4502565134 121.0976362148 B2 B2 (3) + 240 88 4.5165954973 122.9028117399 A1 A1 (1) + 241 89 4.8074428461 130.8171704578 A1 A1 (1) + 242 209 4.8511665026 132.0069516394 B2 B2 (3) + 243 149 4.9423458845 134.4880687598 B1 B1 (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.94/ 1.46 seconds. +--executable xvscf finished with status 0 in 1.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 11406847 AO integrals were read. + 11550055 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 22306274 AO integrals were read. + 22567875 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 43243476 AO integrals were read. + 43746231 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 32303212 AO integrals were read. + 32680800 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3293511 1 123 0.3326182 2 + 2 -31.8945256 1 124 0.3701855 2 + 3 -27.3625929 1 125 0.4274005 2 + 4 -20.6908889 1 126 0.4404025 2 + 5 -20.6561173 1 127 0.4898632 2 + 6 -11.4098541 1 128 0.5866622 2 + 7 -11.3872629 1 129 0.6101305 2 + 8 -4.0853198 1 130 0.6713449 2 + 9 -2.6524661 1 131 0.7229589 2 + 10 -1.5239359 1 132 0.7594017 2 + 11 -1.4879057 1 133 0.8892036 2 + 12 -0.8486650 1 134 0.9720323 2 + 13 -0.8004233 1 135 1.0546678 2 + 14 -0.7118954 1 136 1.0910875 2 + 15 -0.6482113 1 137 1.1689931 2 + 16 -0.6254504 1 138 1.2324004 2 + 17 -0.6012588 1 139 1.2774687 2 + 18 -0.3561072 1 140 1.2789407 2 + 19 -27.3862230 2 141 1.3296501 2 + 20 -20.6908898 2 142 1.3944480 2 + 21 -11.4098573 2 143 1.4689069 2 + 22 -2.6802809 2 144 1.6609567 2 + 23 -1.5238912 2 145 1.7087239 2 + 24 -0.8249387 2 146 1.7760360 2 + 25 -0.6571347 2 147 1.7982933 2 + 26 -0.6484209 2 148 1.8547087 2 + 27 -0.5978596 2 149 1.9121893 2 + 28 -0.4356064 2 150 2.0813755 2 + 29 -27.3740869 3 151 2.3125884 2 + 30 -20.6561176 3 152 2.6266388 2 + 31 -11.3872619 3 153 2.7633911 2 + 32 -2.6716568 3 154 2.9342643 2 + 33 -1.4877877 3 155 3.2891334 2 + 34 -0.7982486 3 156 3.5841333 2 + 35 -0.6604029 3 157 3.6705975 2 + 36 -0.6266161 3 158 3.7229157 2 + 37 -0.6109826 3 159 3.7874701 2 + 38 -0.3334446 3 160 4.1525418 2 + 39 -0.6639215 4 161 4.2680795 2 + 40 -0.6168824 4 162 4.9423459 2 + 41 -0.4323572 4 163 0.0298805 3 + 42 0.0001302 1 164 0.0796796 3 + 43 0.0257369 1 165 0.1098412 3 + 44 0.0353026 1 166 0.1227186 3 + 45 0.0841626 1 167 0.1431419 3 + 46 0.0878389 1 168 0.1536392 3 + 47 0.0970503 1 169 0.1639456 3 + 48 0.1364118 1 170 0.2210263 3 + 49 0.1443416 1 171 0.2519670 3 + 50 0.1479689 1 172 0.3083681 3 + 51 0.1627045 1 173 0.3377119 3 + 52 0.1788971 1 174 0.3443727 3 + 53 0.1989063 1 175 0.4377866 3 + 54 0.2300746 1 176 0.4907741 3 + 55 0.2648707 1 177 0.5266635 3 + 56 0.2680684 1 178 0.5561936 3 + 57 0.3220627 1 179 0.6119047 3 + 58 0.3317585 1 180 0.7053645 3 + 59 0.3395022 1 181 0.7565721 3 + 60 0.3774727 1 182 0.8070637 3 + 61 0.4056434 1 183 0.9001749 3 + 62 0.4257162 1 184 0.9810471 3 + 63 0.4629441 1 185 1.0384173 3 + 64 0.4877548 1 186 1.0785094 3 + 65 0.5158813 1 187 1.1680806 3 + 66 0.5600350 1 188 1.1784066 3 + 67 0.6299420 1 189 1.2138079 3 + 68 0.6456832 1 190 1.4069546 3 + 69 0.7086447 1 191 1.4447590 3 + 70 0.7245894 1 192 1.4812842 3 + 71 0.7592032 1 193 1.5730399 3 + 72 0.8102926 1 194 1.6623496 3 + 73 0.9075038 1 195 1.6927342 3 + 74 0.9211015 1 196 1.7586750 3 + 75 0.9540685 1 197 1.8530993 3 + 76 1.0303256 1 198 1.9402263 3 + 77 1.0523828 1 199 2.0132683 3 + 78 1.1349019 1 200 2.3003820 3 + 79 1.1729910 1 201 2.5220766 3 + 80 1.2166854 1 202 2.5700464 3 + 81 1.2609053 1 203 2.7532463 3 + 82 1.2920196 1 204 3.1224893 3 + 83 1.3958891 1 205 3.5996087 3 + 84 1.4056103 1 206 3.6178791 3 + 85 1.4672233 1 207 3.6787931 3 + 86 1.5346267 1 208 3.8168460 3 + 87 1.5766413 1 209 3.8736222 3 + 88 1.6310786 1 210 4.1580636 3 + 89 1.6849126 1 211 4.4502565 3 + 90 1.8036765 1 212 4.8511665 3 + 91 1.8372883 1 213 0.0878192 4 + 92 1.9139441 1 214 0.1128994 4 + 93 1.9776558 1 215 0.1484988 4 + 94 2.1028482 1 216 0.1897438 4 + 95 2.1889023 1 217 0.2143366 4 + 96 2.3767867 1 218 0.3546324 4 + 97 2.4676546 1 219 0.3740694 4 + 98 2.5005641 1 220 0.4281450 4 + 99 2.8637067 1 221 0.5174193 4 + 100 3.0368186 1 222 0.5471501 4 + 101 3.1419978 1 223 0.7184098 4 + 102 3.2830877 1 224 0.7834826 4 + 103 3.5966372 1 225 0.9438608 4 + 104 3.6910604 1 226 1.1189527 4 + 105 3.7353840 1 227 1.1764380 4 + 106 3.7907828 1 228 1.2221785 4 + 107 3.8605684 1 229 1.2602375 4 + 108 4.0858046 1 230 1.3519082 4 + 109 4.1529331 1 231 1.4703547 4 + 110 4.3103670 1 232 1.6661651 4 + 111 4.5165955 1 233 1.7305483 4 + 112 4.8074428 1 234 1.7699306 4 + 113 0.0293822 2 235 1.8431285 4 + 114 0.0883247 2 236 2.0141563 4 + 115 0.1043755 2 237 2.1719978 4 + 116 0.1250073 2 238 2.8369677 4 + 117 0.1386965 2 239 3.6072500 4 + 118 0.1545100 2 240 3.6410102 4 + 119 0.1628950 2 241 3.7337442 4 + 120 0.1910174 2 242 3.8123661 4 + 121 0.2687532 2 243 4.3087726 4 + 122 0.3149395 2 +------------------------------------------------------------------------ + -261.32935110852537 -31.894525580467217 -27.362592920229627 -20.690888904877330 -20.656117325163091 -11.409854086048123 -11.387262907733021 -4.0853197841717765 -2.6524660944240770 -1.5239359386662625 -1.4879057201317687 -0.84866499398211381 -0.80042333599735638 -0.71189537057782815 -0.64821134018290072 -0.62545041414764924 -0.60125881998384456 -0.35610718398438590 -27.386223012282436 -20.690889826052818 -11.409857252373669 -2.6802809115278796 -1.5238912324113341 -0.82493866532840521 -0.65713470831277021 -0.64842089251280666 -0.59785960487883216 -0.43560644307026258 -27.374086884133224 -20.656117600142892 -11.387261923302047 -2.6716568134592684 -1.4877876965157950 -0.79824857698675211 -0.66040288174097017 -0.62661612917576426 -0.61098262778718337 -0.33344457062760707 -0.66392145492196741 -0.61688238561554576 -0.43235721795126059 1.3018931300439363E-004 2.5736901132894535E-002 3.5302562166286161E-002 8.4162607626018140E-002 8.7838864941328545E-002 9.7050310140916612E-002 0.13641181481218470 0.14434161639643797 0.14796890642267119 0.16270446226625221 0.17889712072052597 0.19890625673779361 0.23007462413811813 0.26487071498031844 0.26806835777238192 0.32206270908486268 0.33175846440360474 0.33950221166847899 0.37747274857945684 0.40564336803775763 0.42571623188165575 0.46294408878968435 0.48775482566243422 0.51588131938512727 0.56003498106155170 0.62994201256452842 0.64568321706913023 0.70864469831023702 0.72458937822879754 0.75920321169975324 0.81029255724907490 0.90750383452986583 0.92110152260208744 0.95406854288584364 1.0303255898554198 1.0523827514114523 1.1349018961262500 1.1729909618744538 1.2166854286095634 1.2609052998396040 1.2920195617000911 1.3958891027327271 1.4056102586125310 1.4672232613012626 1.5346266639181918 1.5766412643175769 1.6310786099336063 1.6849126267869017 1.8036764857027587 1.8372882857048158 1.9139441259443530 1.9776557683840568 2.1028481970645170 2.1889023043977516 2.3767867441514916 2.4676546214716923 2.5005641309555271 2.8637067077084044 3.0368185668071015 3.1419978038206446 3.2830877242573333 3.5966372387309447 3.6910603979185823 3.7353839516461762 3.7907827760833213 3.8605683800821953 4.0858046211585037 4.1529331233074096 4.3103669982732722 4.5165954973054525 4.8074428460611518 2.9382231595891751E-002 8.8324748021449406E-002 0.10437548153300331 0.12500734279899331 0.13869649986643529 0.15450996868276304 0.16289504351511810 0.19101744541824470 0.26875318450171687 0.31493946828662883 0.33261816767943203 0.37018549912102111 0.42740052388598065 0.44040248755097561 0.48986322100736629 0.58666224472838557 0.61013051390006068 0.67134490134139346 0.72295887735043973 0.75940169120633605 0.88920356383798849 0.97203231588022321 1.0546678350647745 1.0910874689255707 1.1689930664427897 1.2324003742817924 1.2774687461476286 1.2789407430724011 1.3296500923178221 1.3944480036215956 1.4689068509917598 1.6609567442520714 1.7087238943056196 1.7760359529723420 1.7982933188236767 1.8547087313326804 1.9121893264345158 2.0813755493707711 2.3125884335131954 2.6266387943355163 2.7633910581896961 2.9342642645981574 3.2891333580160582 3.5841333375485327 3.6705975015881847 3.7229157044273964 3.7874700512285004 4.1525417945431213 4.2680795372092470 4.9423458845458184 2.9880497506146977E-002 7.9679645119651143E-002 0.10984120844262461 0.12271859815993838 0.14314192642040810 0.15363923724094114 0.16394557866705656 0.22102633010061556 0.25196702176123353 0.30836814489158304 0.33771191079566726 0.34437273161729220 0.43778662895580328 0.49077409874996919 0.52666345571686213 0.55619362098274427 0.61190474421469376 0.70536451280405565 0.75657213120100020 0.80706372081401878 0.90017486699061378 0.98104706485216531 1.0384173414610787 1.0785093780444779 1.1680805819276694 1.1784066230413817 1.2138078871542275 1.4069546194857545 1.4447590485578559 1.4812842014287488 1.5730398507663830 1.6623495632528997 1.6927342332820909 1.7586749730467441 1.8530992608113350 1.9402263226889185 2.0132682832504885 2.3003820182672960 2.5220765731391470 2.5700464129854015 2.7532463294089284 3.1224893279067159 3.5996086909799638 3.6178791289973780 3.6787930647624347 3.8168460211048210 3.8736221698027378 4.1580635850177936 4.4502565134107916 4.8511665025954747 8.7819223818966702E-002 0.11289935734214633 0.14849882306332934 0.18974378295470334 0.21433656678935592 0.35463239881887199 0.37406941178625452 0.42814495015568960 0.51741932797836643 0.54715009122931990 0.71840982727066371 0.78348260846852702 0.94386084554690997 1.1189527020104226 1.1764380276886375 1.2221785104845768 1.2602374953934090 1.3519082133765288 1.4703547488359476 1.6661651400853368 1.7305483371330845 1.7699305543941954 1.8431284562721104 2.0141562521243825 2.1719978425559474 2.8369676828765780 3.6072499525791288 3.6410102267888651 3.7337441513841223 3.8123660576405456 4.3087726029613123 + @CHECKOUT-I, Total execution time (CPU/WALL): 270.64/ 43.40 seconds. +--executable xvtran finished with status 0 in 43.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52761154 + PPPH 42721813 + PPHH 8668082 + PHPH 4473728 + PHHH 1822611 + HHHH 97573 + + TOTAL 110544961 + @CHECKOUT-I, Total execution time (CPU/WALL): 13.93/ 11.40 seconds. +--executable xintprc finished with status 0 in 11.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.51/ 3.52 seconds. +--executable xfillfc finished with status 0 in 3.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 28 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00118 2.00118 2.00051 2.00012 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98234 1.98221 1.98209 1.98206 1.96260 1.96256 1.96182 + 1.96155 1.95166 1.93887 1.93866 1.93839 1.93781 1.93707 1.93444 + 1.93187 1.93140 1.93083 1.92840 1.91618 1.89628 1.88734 1.88089 + 1.87393 0.13085 0.11740 0.11603 0.10382 0.08394 0.07907 0.07531 + 0.07208 0.06510 0.02813 0.02704 0.02657 0.02623 0.02400 0.02390 + 0.01829 0.01747 0.01729 0.01465 0.01313 0.01275 0.01236 0.01226 + 0.01187 0.01140 0.00987 0.00980 0.00942 0.00916 0.00894 0.00878 + 0.00864 0.00855 0.00845 0.00817 0.00801 0.00800 0.00772 0.00762 + 0.00749 0.00715 0.00686 0.00666 0.00665 0.00656 0.00641 0.00623 + 0.00594 0.00588 0.00565 0.00525 0.00525 0.00494 0.00459 0.00434 + 0.00423 0.00419 0.00403 0.00400 0.00352 0.00314 0.00308 0.00291 + 0.00285 0.00285 0.00276 0.00262 0.00249 0.00246 0.00244 0.00233 + 0.00233 0.00227 0.00224 0.00204 0.00199 0.00198 0.00158 0.00156 + 0.00150 0.00147 0.00135 0.00135 0.00131 0.00129 0.00127 0.00127 + 0.00122 0.00119 0.00101 0.00100 0.00099 0.00096 0.00090 0.00083 + 0.00079 0.00075 0.00071 0.00070 0.00069 0.00069 0.00066 0.00063 + 0.00058 0.00057 0.00055 0.00054 0.00052 0.00051 0.00050 0.00047 + 0.00046 0.00045 0.00045 0.00045 0.00044 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00041 0.00040 0.00039 0.00037 0.00037 0.00036 + 0.00035 0.00035 0.00032 0.00030 0.00029 0.00028 0.00027 0.00026 + 0.00024 0.00022 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 + 0.00018 0.00018 0.00017 0.00017 0.00016 0.00015 0.00012 0.00012 + 0.00012 0.00011 0.00010 0.00009 0.00009 0.00008 0.00008 0.00007 + 0.00006 0.00006 0.00005 0.00005 0.00004 0.00004 0.00003 0.00003 + 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 + -.00001 -.00001 -.00015 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 745.82/ 63.65 seconds. +--executable xdens finished with status 0 in 63.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 30.96/ 19.50 seconds. +--executable xanti finished with status 0 in 19.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 341.30/ 12.25 seconds. +--executable xbcktrn finished with status 0 in 12.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.2061723529 + C #2 y -2.2830537097 + C #2 z 1.5961339734 + C #3 x 2.9739163362 + C #3 z -0.1303211053 + O #4 y 2.8336207698 + O #4 z -1.8145628089 + O #5 x -3.4819680601 + O #5 z 0.1425775880 + + + FE#1 0.0000000000 0.0000000000 0.2061723529 + C #2 1 0.0000000000 -1.1415268548 0.7980669867 + C #2 2 0.0000000000 1.1415268548 0.7980669867 + C #3 1 1.4869581681 0.0000000000 -0.0651605527 + C #3 2 -1.4869581681 0.0000000000 -0.0651605527 + O #4 1 0.0000000000 1.4168103849 -0.9072814045 + O #4 2 0.0000000000 -1.4168103849 -0.9072814045 + O #5 1 -1.7409840300 0.0000000000 0.0712887940 + O #5 2 1.7409840300 0.0000000000 0.0712887940 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -32.4861999559 + C #2 y -7.4543625024 + C #2 z -9.2607171515 + C #3 x -3.9094325943 + C #3 z -5.1906811143 + O #4 y -97.4999750395 + O #4 z 56.0524934430 + O #5 x 111.5463210230 + O #5 z -9.1148952214 + + + FE#1 0.0000000000 0.0000000000 -32.4861999559 + C #2 1 0.0000000000 -3.7271812512 -4.6303585757 + C #2 2 0.0000000000 3.7271812512 -4.6303585757 + C #3 1 -1.9547162972 0.0000000000 -2.5953405571 + C #3 2 1.9547162972 0.0000000000 -2.5953405571 + O #4 1 0.0000000000 -48.7499875197 28.0262467215 + O #4 2 0.0000000000 48.7499875197 28.0262467215 + O #5 1 55.7731605115 0.0000000000 -4.5574476107 + O #5 2 -55.7731605115 0.0000000000 -4.5574476107 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.1129315707 + C #2 y -1.6913468244 + C #2 z 0.9726861211 + C #3 x 2.0986041935 + C #3 z -0.1052738500 + O #4 y 1.3244357973 + O #4 z -0.8243276193 + O #5 x -1.5964790148 + O #5 z 0.0698469189 + + + FE#1 0.0000000000 0.0000000000 -0.1129315707 + C #2 1 0.0000000000 -0.8456734122 0.4863430606 + C #2 2 0.0000000000 0.8456734122 0.4863430606 + C #3 1 1.0493020967 0.0000000000 -0.0526369250 + C #3 2 -1.0493020967 0.0000000000 -0.0526369250 + O #4 1 0.0000000000 0.6622178986 -0.4121638097 + O #4 2 0.0000000000 -0.6622178986 -0.4121638097 + O #5 1 -0.7982395074 0.0000000000 0.0349234594 + O #5 2 0.7982395074 0.0000000000 0.0349234594 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -2.03588572 -5.17470625 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 1.89 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 15.7381734296 + C #2 y -5.6732619072 + C #2 z 10.6913706526 + C #3 x 13.8784166767 + C #3 z 1.3412876031 + O #4 y 56.5558088538 + O #4 z -32.7917265411 + O #5 x -64.7637311342 + O #5 z 5.0208948557 + + + FE#1 0.0000000000 0.0000000000 15.7381734296 + C #2 1 0.0000000000 -2.8366309536 5.3456853263 + C #2 2 0.0000000000 2.8366309536 5.3456853263 + C #3 1 6.9392083384 0.0000000000 0.6706438016 + C #3 2 -6.9392083384 0.0000000000 0.6706438016 + O #4 1 0.0000000000 28.2779044269 -16.3958632705 + O #4 2 0.0000000000 -28.2779044269 -16.3958632705 + O #5 1 -32.3818655671 0.0000000000 2.5104474278 + O #5 2 32.3818655671 0.0000000000 2.5104474278 + + + Evaluation of 2e integral derivatives required 3014.68 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000130385 + C #2 y -0.0000054038 + C #2 z 0.0000063010 + C #3 x -0.0000031567 + C #3 z 0.0000007819 + O #4 y 0.0000028076 + O #4 z 0.0000038993 + O #5 x 0.0000011298 + O #5 z 0.0000020562 + + + FE#1 0.0000000000 0.0000000000 -0.0000130385 + C #2 1 0.0000000000 -0.0000027019 0.0000031505 + C #2 2 0.0000000000 0.0000027019 0.0000031505 + C #3 1 -0.0000015783 0.0000000000 0.0000003910 + C #3 2 0.0000015783 0.0000000000 0.0000003910 + O #4 1 0.0000000000 0.0000014038 0.0000019497 + O #4 2 0.0000000000 -0.0000014038 0.0000019497 + O #5 1 0.0000005649 0.0000000000 0.0000010281 + O #5 2 -0.0000005649 0.0000000000 0.0000010281 + + + Molecular gradient norm 0.167E-04 + + Total dipole moment + ------------------- + + au Debye + + z -0.74144846 -1.88457433 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 3016.53/ 118.75 seconds. +--executable xvdint finished with status 0 in 118.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + OriVec is 1.0000000000000000 -2.8712946816936489E-016 0.0000000000000000 1 + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000013038485434 + 0.000000000000000 -0.000002701889881 0.000003150500212 + 0.000000000000000 0.000002701889881 0.000003150500212 + -0.000001578345823 0.000000000000000 0.000000390954425 + 0.000001578345823 0.000000000000000 0.000000390954425 + 0.000000000000000 0.000001403782299 0.000001949669073 + 0.000000000000000 -0.000001403782299 0.000001949669073 + 0.000000564910428 0.000000000000000 0.000001028119050 + -0.000000564910428 0.000000000000000 0.000001028119050 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [RDX ] 2.362158150834570 -0.000000000000008 + [RC1 ] 3.384471666290927 0.000003802834380 + [AC1 ] 1.121057160041500 -0.000005627096260 + [RC1 ] 3.384471666290927 0.000003802834380 + [AC1 ] 1.121057160041500 -0.000005627096260 + [D180 ] 3.141592653589793 -0.000000000000000 + [RC2 ] 3.470144894969945 -0.000001592945600 + [AC2 ] 1.611494492688033 -0.000001132699140 + [D90 ] 1.570796326794897 -0.000000000000000 + [RC2 ] 3.470144894969945 -0.000001592945600 + [AC2 ] 1.611494492688033 -0.000001132699140 + [D90 ] 1.570796326794897 -0.000000000000000 + [RO1 ] 5.579087097306366 -0.000000300398973 + [AO1 ] 1.072132529918264 -0.000013298342082 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO1 ] 5.579087097306366 -0.000000300398973 + [AO1 ] 1.072132529918264 -0.000013298342082 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.657169710858613 0.000000523006062 + [AO2 ] 1.611118908406209 -0.000005940343948 + [D180 ] 3.141592653589793 -0.000000000000000 + [RO2 ] 5.657169710858613 0.000000523006062 + [AO2 ] 1.611118908406209 -0.000005940343948 + [D180 ] 3.141592653589793 -0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 8 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + RC1 AC1 RC2 AC2 RO1 + RC1 1.000000 0.000000 0.000000 0.000000 0.000000 + AC1 0.000000 0.250000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 0.250000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 0.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 0.000000 0.000000 + + AO1 RO2 AO2 + RC1 0.000000 0.000000 0.000000 + AC1 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.250000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + RC1 0.000000 0.000000 0.000000 0.000000 0.000000 + AC1 1.000000 0.000000 0.000000 0.000000 0.000000 + RC2 0.000000 0.000000 0.000000 0.000000 0.000000 + AC2 0.000000 1.000000 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 0.000000 1.000000 + AO1 0.000000 0.000000 1.000000 0.000000 0.000000 + RO2 0.000000 0.000000 0.000000 0.000000 0.000000 + AO2 0.000000 0.000000 0.000000 1.000000 0.000000 + + 6 7 8 + RC1 0.000000 0.000000 1.000000 + AC1 0.000000 0.000000 0.000000 + RC2 1.000000 0.000000 0.000000 + AC2 0.000000 0.000000 0.000000 + RO1 0.000000 0.000000 0.000000 + AO1 0.000000 0.000000 0.000000 + RO2 0.000000 1.000000 0.000000 + AO2 0.000000 0.000000 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 0.25000 0.25000 1.00000 1.00000 + 1.00000 1.00000 + Gradients along Hessian eigenvectors: + -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 + 0.00000 0.00001 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00006. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + RC1 0.0000038028 -0.0000020124 1.7909852679 1.7909832556 + AC1 -0.0000056271 0.0012896355 64.2318438633 64.2331334988 + RC2 -0.0000015929 0.0000008430 1.8363215879 1.8363224309 + AC2 -0.0000011327 0.0002595955 92.3318331396 92.3320927351 + RO1 -0.0000003004 0.0000001590 2.9523257350 2.9523258940 + AO1 -0.0000132983 0.0030477555 61.4286690430 61.4317167985 + RO2 0.0000005230 -0.0000002768 2.9936452745 2.9936449977 + AO2 -0.0000059403 0.0013614265 92.3103137454 92.3116751719 +-------------------------------------------------------------------------- + Minimum force: 0.000000300 / RMS force: 0.000005728 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE X C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + X [ 2] 1.25000 0.00000 + C [ 3] 1.79099 1.68037 0.00000 + C [ 4] 1.79099 1.68037 3.22578 0.00000 + C [ 5] 1.83632 2.26304 2.58767 2.58767 0.00000 + C [ 6] 1.83632 2.26304 2.58767 2.58767 3.66960 + O [ 7] 2.95233 2.59785 1.16678 4.25311 3.50703 + O [ 8] 2.95233 2.59785 4.25311 1.16678 3.50703 + O [ 9] 2.99365 3.29031 3.51532 3.51532 1.15732 + O [10] 2.99365 3.29031 3.51532 3.51532 4.82623 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 3.50703 0.00000 + O [ 8] 3.50703 5.18560 0.00000 + O [ 9] 4.82623 4.24487 4.24487 0.00000 + O [10] 1.15732 4.24487 4.24487 5.98242 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +FE +X 1 RDX +C 1 RC1* 2 AC1* +C 1 RC1* 2 AC1* 3 D180 +C 1 RC2* 2 AC2* 4 D90 +C 1 RC2* 2 AC2* 3 D90 +O 1 RO1* 2 AO1* 4 D180 +O 1 RO1* 2 AO1* 3 D180 +O 1 RO2* 2 AO2* 6 D180 +O 1 RO2* 2 AO2* 5 D180 + +RDX = 1.250000255821728 +RC1 = 1.790983255565001 +AC1 = 64.233133498766477 +D180 = 180.000000000000000 +RC2 = 1.836322430867198 +AC2 = 92.332092735120654 +D90 = 90.000000000000000 +RO1 = 2.952325893979423 +AO1 = 61.431716798503288 +RO2 = 2.993644997708591 +AO2 = 92.311675171948210 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 18-10-10-3 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.0000000 0.0000000 -0.6549986 + Electron density -0.0000000 -3.0479216 0.8163349 + Electron density -0.0000000 3.0479216 0.8163349 + Electron density 3.4672714 -0.0000000 -0.7961882 + Electron density -3.4672714 -0.0000000 -0.7961882 + Electron density -0.0000000 -4.8996792 2.0132136 + Electron density -0.0000000 4.8996792 2.0132136 + Electron density 5.6525713 -0.0000000 -0.8830485 + Electron density -5.6525713 -0.0000000 -0.8830485 + Field gradient -0.0000000 0.0000000 -0.6549986 + Field gradient -0.0000000 -3.0479216 0.8163349 + Field gradient -0.0000000 3.0479216 0.8163349 + Field gradient 3.4672714 -0.0000000 -0.7961882 + Field gradient -3.4672714 -0.0000000 -0.7961882 + Field gradient -0.0000000 -4.8996792 2.0132136 + Field gradient -0.0000000 4.8996792 2.0132136 + Field gradient 5.6525713 -0.0000000 -0.8830485 + Field gradient -5.6525713 -0.0000000 -0.8830485 + Potential -0.0000000 0.0000000 -0.6549986 + Potential -0.0000000 -3.0479216 0.8163349 + Potential -0.0000000 3.0479216 0.8163349 + Potential 3.4672714 -0.0000000 -0.7961882 + Potential -3.4672714 -0.0000000 -0.7961882 + Potential -0.0000000 -4.8996792 2.0132136 + Potential -0.0000000 4.8996792 2.0132136 + Potential 5.6525713 -0.0000000 -0.8830485 + Potential -5.6525713 -0.0000000 -0.8830485 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.50/ 7.05 seconds. +--executable xvprop finished with status 0 in 7.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 18 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = -0.8366865572 + Components of second moment + XX = 701.8974702926 YY = 544.5889523346 ZZ = 146.4524842817 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = -0.7235478563 YY = -4.6123317871 ZZ = 5.3358796434 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -0.0000000000 YYY = 0.0000000000 ZZZ = 13.6487595330 + XXY = -0.0000000000 XXZ = 27.9647646505 XYY = 0.0000000000 + YYZ = -41.6135241836 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 26.7549544026 p**4 = -35.7999738007 Total = -9.0450193981 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 3 121.7123437260 + 4 121.7123437260 + 5 121.7982212402 + 6 121.7982212402 + 7 297.8636444411 + 8 297.8636444411 + 9 297.9001102299 + 10 297.9001102299 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 1.2915667495 YY = -1.2316202865 ZZ = -0.0599464593 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.5207652163 YY = -0.5276169645 ZZ = 0.0068517483 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.6200294449 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.5207652163 YY = -0.5276169645 ZZ = 0.0068517483 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.6200294449 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.9968073622 YY = 0.4984069372 ZZ = 0.4984004250 + XY = -0.0000000000 XZ = 0.0405607248 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = -0.9968073622 YY = 0.4984069372 ZZ = 0.4984004250 + XY = 0.0000000000 XZ = -0.0405607248 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.2253847911 YY = -0.0976975342 ZZ = -0.1276872568 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0217708678 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.2253847911 YY = -0.0976975342 ZZ = -0.1276872568 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0217708678 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.2043200828 YY = -0.0493529887 ZZ = 0.2536730716 + XY = -0.0000000000 XZ = 0.0050026958 YZ = 0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.2043200828 YY = -0.0493529887 ZZ = 0.2536730716 + XY = 0.0000000000 XZ = -0.0050026958 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.7009270818 + 3 -14.6090866962 + 4 -14.6090866962 + 5 -14.5903777844 + 6 -14.5903777844 + 7 -22.2495255456 + 8 -22.2495255456 + 9 -22.2155499804 + 10 -22.2155499804 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.0000000000 Y = -0.0000000000 Z = -0.7414484567 + Components of second moment + XX = 700.3558207504 YY = 543.6867074852 ZZ = 146.9527018636 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 0.6170880522 YY = -4.2308029179 ZZ = 3.6137148657 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Components of electric octopole moment + XXX = -0.0000000000 YYY = 0.0000000000 ZZZ = 9.0157662529 + XXY = -0.0000000000 XXZ = 20.0091431504 XYY = 0.0000000000 + YYZ = -29.0249094033 XZZ = 0.0000000000 YZZ = 0.0000000000 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 26.7558395798 p**4 = -35.8030715671 Total = -9.0472319873 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 3 121.4706717272 + 4 121.4706717272 + 5 121.5354596006 + 6 121.5354596006 + 7 297.8378016685 + 8 297.8378016685 + 9 297.8756594817 + 10 297.8756594817 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 0.8339660459 YY = -1.0479959008 ZZ = 0.2140298586 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.3785202452 YY = -0.3494365233 ZZ = -0.0290837218 + XY = 0.0000000000 XZ = -0.0000000000 YZ = 0.3859734873 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3785202452 YY = -0.3494365233 ZZ = -0.0290837218 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.3859734873 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.6632192552 YY = 0.3352879758 ZZ = 0.3279312794 + XY = -0.0000000000 XZ = 0.0188103861 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = -0.6632192552 YY = 0.3352879758 ZZ = 0.3279312794 + XY = 0.0000000000 XZ = -0.0188103861 YZ = 0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.1664093789 YY = -0.0548109519 ZZ = -0.1115984269 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0142117476 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.1664093789 YY = -0.0548109519 ZZ = -0.1115984269 + XY = -0.0000000000 XZ = -0.0000000000 YZ = 0.0142117476 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1661541983 YY = -0.0382309787 ZZ = 0.2043851770 + XY = -0.0000000000 XZ = 0.0194837034 YZ = 0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.1661541983 YY = -0.0382309787 ZZ = 0.2043851770 + XY = 0.0000000000 XZ = -0.0194837034 YZ = 0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6631915606 + 3 -14.6410320254 + 4 -14.6410320254 + 5 -14.6179436600 + 6 -14.6179436600 + 7 -22.2302555053 + 8 -22.2302555053 + 9 -22.1979847360 + 10 -22.1979847360 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99993437 + 1 S 1.99886448 + 1 S 2.04238704 + 1 S 0.52013617 + 1 S -0.00050950 + 1 S 0.11836235 + 1 S -0.02226197 + 1 P 2.00003263 + 1 P 1.99598797 + 1 P 0.62134587 + 1 P -0.87707567 + 1 P 0.18309721 + 1 P 0.00165697 + 1 P 1.99986934 + 1 P 2.01914524 + 1 P 0.16286818 + 1 P 0.14711557 + 1 P 0.02036501 + 1 P -0.00284648 + 1 P 1.99996920 + 1 P 1.99805170 + 1 P 0.15495337 + 1 P -0.16270711 + 1 P 0.07902804 + 1 P -0.00249811 + 1 D 0.25185798 + 1 D 0.03141455 + 1 D -0.06409404 + 1 D -0.01234690 + 1 D 1.63649026 + 1 D 0.01478582 + 1 D -0.04920143 + 1 D -0.05931727 + 1 D 1.78165468 + 1 D 0.00674203 + 1 D -0.04811604 + 1 D -0.03205151 + 1 D 0.71435621 + 1 D 0.02110316 + 1 D -0.05855318 + 1 D -0.00099408 + 1 D 1.57536478 + 1 D 0.01331617 + 1 D -0.05657212 + 1 D -0.00919416 + 1 D 0.98092322 + 1 D 0.01053261 + 1 D -0.00633631 + 1 D -0.00461552 + 1 F 0.00088496 + 1 F 0.00756477 + 1 F 0.00081314 + 1 F 0.00853214 + 1 F 0.00034052 + 1 F 0.00881934 + 1 F 0.00078719 + 1 F 0.00822679 + 1 F 0.00008722 + 1 F 0.00291726 + 1 F 0.00062671 + 1 F 0.00506420 + 1 F 0.00030537 + 1 F 0.00530237 + 1 F 0.00101691 + 1 F 0.00570479 + 1 F 0.00031613 + 1 F 0.00866070 + 1 F 0.00020901 + 1 F 0.00235954 + 3 S 2.00647134 + 4 S 2.00647134 + 3 S 1.65412406 + 4 S 1.65412406 + 3 S -0.08892921 + 4 S -0.08892921 + 3 S -0.11019040 + 4 S -0.11019040 + 3 P 0.61326198 + 4 P 0.61326198 + 3 P -0.11654047 + 4 P -0.11654047 + 3 P 0.00602596 + 4 P 0.00602596 + 3 P 1.04483024 + 4 P 1.04483024 + 3 P -0.28613101 + 4 P -0.28613101 + 3 P -0.00520107 + 4 P -0.00520107 + 3 P 0.83979837 + 4 P 0.83979837 + 3 P -0.16581848 + 4 P -0.16581848 + 3 P -0.00152806 + 4 P -0.00152806 + 3 D 0.00679302 + 4 D 0.00679302 + 3 D -0.00508304 + 4 D -0.00508304 + 3 D 0.04068213 + 4 D 0.04068213 + 3 D 0.00261061 + 4 D 0.00261061 + 3 D 0.01550152 + 4 D 0.01550152 + 3 D 0.00106888 + 4 D 0.00106888 + 3 D 0.03528446 + 4 D 0.03528446 + 3 D 0.00085382 + 4 D 0.00085382 + 3 D 0.03794848 + 4 D 0.03794848 + 3 D -0.00204619 + 4 D -0.00204619 + 3 D 0.02385862 + 4 D 0.02385862 + 3 D 0.00623804 + 4 D 0.00623804 + 5 S 2.00677592 + 6 S 2.00677592 + 5 S 1.67324313 + 6 S 1.67324313 + 5 S -0.05771164 + 6 S -0.05771164 + 5 S 0.03077552 + 6 S 0.03077552 + 5 P 1.23796852 + 6 P 1.23796852 + 5 P -0.34316773 + 6 P -0.34316773 + 5 P -0.01176388 + 6 P -0.01176388 + 5 P 0.62756073 + 6 P 0.62756073 + 5 P -0.12342624 + 6 P -0.12342624 + 5 P 0.03904429 + 6 P 0.03904429 + 5 P 0.61651176 + 6 P 0.61651176 + 5 P -0.11105479 + 6 P -0.11105479 + 5 P 0.03110508 + 6 P 0.03110508 + 5 D 0.02379615 + 6 D 0.02379615 + 5 D -0.01868018 + 6 D -0.01868018 + 5 D 0.05757396 + 6 D 0.05757396 + 5 D 0.01454407 + 6 D 0.01454407 + 5 D 0.05217857 + 6 D 0.05217857 + 5 D 0.00632795 + 6 D 0.00632795 + 5 D 0.00606882 + 6 D 0.00606882 + 5 D -0.00485355 + 6 D -0.00485355 + 5 D 0.00064692 + 6 D 0.00064692 + 5 D 0.00203166 + 6 D 0.00203166 + 5 D 0.00656368 + 6 D 0.00656368 + 5 D -0.00187179 + 6 D -0.00187179 + 7 S 2.00290525 + 8 S 2.00290525 + 7 S 1.83819590 + 8 S 1.83819590 + 7 S 0.00529359 + 8 S 0.00529359 + 7 S 0.12489109 + 8 S 0.12489109 + 7 P 1.48566328 + 8 P 1.48566328 + 7 P 0.02947160 + 8 P 0.02947160 + 7 P 0.03834401 + 8 P 0.03834401 + 7 P 1.52792520 + 8 P 1.52792520 + 7 P -0.13963881 + 8 P -0.13963881 + 7 P 0.00544053 + 8 P 0.00544053 + 7 P 1.53345226 + 8 P 1.53345226 + 7 P -0.04852662 + 8 P -0.04852662 + 7 P 0.02296035 + 8 P 0.02296035 + 7 D 0.00171123 + 8 D 0.00171123 + 7 D 0.00037920 + 8 D 0.00037920 + 7 D 0.00426637 + 8 D 0.00426637 + 7 D 0.00966840 + 8 D 0.00966840 + 7 D 0.00177392 + 8 D 0.00177392 + 7 D 0.00419111 + 8 D 0.00419111 + 7 D 0.00461354 + 8 D 0.00461354 + 7 D 0.00583388 + 8 D 0.00583388 + 7 D 0.00745890 + 8 D 0.00745890 + 7 D 0.00364538 + 8 D 0.00364538 + 7 D 0.00246971 + 8 D 0.00246971 + 7 D 0.00552333 + 8 D 0.00552333 + 9 S 2.00289220 + 10 S 2.00289220 + 9 S 1.84505527 + 10 S 1.84505527 + 9 S -0.00629515 + 10 S -0.00629515 + 9 S 0.08984400 + 10 S 0.08984400 + 9 P 1.53755152 + 10 P 1.53755152 + 9 P -0.21993216 + 10 P -0.21993216 + 9 P -0.01232905 + 10 P -0.01232905 + 9 P 1.52123456 + 10 P 1.52123456 + 9 P 0.01742677 + 10 P 0.01742677 + 9 P 0.01826677 + 10 P 0.01826677 + 9 P 1.47649956 + 10 P 1.47649956 + 9 P 0.01515086 + 10 P 0.01515086 + 9 P 0.01953299 + 10 P 0.01953299 + 9 D 0.00707397 + 10 D 0.00707397 + 9 D 0.00194606 + 10 D 0.00194606 + 9 D 0.00622376 + 10 D 0.00622376 + 9 D 0.01311987 + 10 D 0.01311987 + 9 D 0.00648142 + 10 D 0.00648142 + 9 D 0.01330232 + 10 D 0.01330232 + 9 D 0.00177597 + 10 D 0.00177597 + 9 D 0.00054230 + 10 D 0.00054230 + 9 D 0.00001096 + 10 D 0.00001096 + 9 D -0.00001579 + 10 D -0.00001579 + 9 D 0.00177225 + 10 D 0.00177225 + 9 D 0.00040573 + 10 D 0.00040573 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 25.70095984 + 3 5.55388357 + 4 5.55388357 + 5 5.76018694 + 6 5.76018694 + 7 8.47791262 + 8 8.47791262 + 9 8.35753696 + 10 8.35753696 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99995052 + 1 S 1.99913726 + 1 S 2.03630532 + 1 S 0.65856167 + 1 S 0.01710055 + 1 S 0.15667529 + 1 S -0.01968357 + 1 P 2.00001452 + 1 P 1.99158023 + 1 P 0.71378390 + 1 P -0.84637152 + 1 P 0.21602609 + 1 P 0.00087708 + 1 P 1.99991507 + 1 P 2.01996851 + 1 P 0.34770416 + 1 P -0.00795469 + 1 P 0.07309744 + 1 P -0.00242958 + 1 P 1.99998008 + 1 P 2.00078957 + 1 P 0.18424368 + 1 P -0.18295323 + 1 P 0.07981298 + 1 P -0.00260334 + 1 D 0.48422594 + 1 D 0.02133799 + 1 D -0.05664568 + 1 D -0.00567214 + 1 D 1.44921440 + 1 D 0.03508530 + 1 D -0.04428262 + 1 D -0.05350800 + 1 D 1.53443350 + 1 D 0.03098544 + 1 D -0.03519423 + 1 D -0.02618715 + 1 D 0.73580762 + 1 D 0.02182698 + 1 D -0.05120343 + 1 D 0.00145092 + 1 D 1.46436209 + 1 D 0.02885382 + 1 D -0.05789145 + 1 D -0.00761448 + 1 D 0.95187913 + 1 D 0.01968153 + 1 D 0.00061984 + 1 D -0.00265522 + 1 F 0.00168988 + 1 F 0.00766807 + 1 F 0.00258146 + 1 F 0.01257624 + 1 F 0.00238968 + 1 F 0.01219455 + 1 F 0.00280454 + 1 F 0.01117221 + 1 F 0.00319652 + 1 F 0.00656443 + 1 F 0.00286620 + 1 F 0.00604196 + 1 F 0.00139162 + 1 F 0.00712061 + 1 F 0.00330115 + 1 F 0.00681690 + 1 F 0.00285918 + 1 F 0.01098979 + 1 F 0.00139760 + 1 F 0.00340245 + 3 S 2.00709926 + 4 S 2.00709926 + 3 S 1.58116894 + 4 S 1.58116894 + 3 S -0.11786745 + 4 S -0.11786745 + 3 S -0.13602028 + 4 S -0.13602028 + 3 P 0.74155889 + 4 P 0.74155889 + 3 P -0.12023657 + 4 P -0.12023657 + 3 P 0.00630631 + 4 P 0.00630631 + 3 P 1.03568612 + 4 P 1.03568612 + 3 P -0.27583523 + 4 P -0.27583523 + 3 P -0.00319032 + 4 P -0.00319032 + 3 P 0.92493200 + 4 P 0.92493200 + 3 P -0.16643146 + 4 P -0.16643146 + 3 P 0.00007567 + 4 P 0.00007567 + 3 D 0.00883158 + 4 D 0.00883158 + 3 D -0.00271288 + 4 D -0.00271288 + 3 D 0.04124054 + 4 D 0.04124054 + 3 D 0.01320120 + 4 D 0.01320120 + 3 D 0.01761169 + 4 D 0.01761169 + 3 D 0.00504154 + 4 D 0.00504154 + 3 D 0.03429629 + 4 D 0.03429629 + 3 D 0.00396463 + 4 D 0.00396463 + 3 D 0.03795873 + 4 D 0.03795873 + 3 D 0.00384010 + 4 D 0.00384010 + 3 D 0.02350432 + 4 D 0.02350432 + 3 D 0.00773116 + 4 D 0.00773116 + 5 S 2.00733541 + 6 S 2.00733541 + 5 S 1.59736425 + 6 S 1.59736425 + 5 S -0.10590683 + 6 S -0.10590683 + 5 S -0.03616264 + 6 S -0.03616264 + 5 P 1.15771847 + 6 P 1.15771847 + 5 P -0.32747910 + 6 P -0.32747910 + 5 P -0.01188349 + 6 P -0.01188349 + 5 P 0.76159298 + 6 P 0.76159298 + 5 P -0.12741171 + 6 P -0.12741171 + 5 P 0.03845601 + 6 P 0.03845601 + 5 P 0.75613229 + 6 P 0.75613229 + 5 P -0.11741507 + 6 P -0.11741507 + 5 P 0.02827529 + 6 P 0.02827529 + 5 D 0.02567521 + 6 D 0.02567521 + 5 D -0.01159362 + 6 D -0.01159362 + 5 D 0.05604480 + 6 D 0.05604480 + 5 D 0.02224475 + 6 D 0.02224475 + 5 D 0.05162106 + 6 D 0.05162106 + 5 D 0.01541952 + 6 D 0.01541952 + 5 D 0.00816667 + 6 D 0.00816667 + 5 D -0.00242969 + 6 D -0.00242969 + 5 D 0.00399241 + 6 D 0.00399241 + 5 D 0.00359799 + 6 D 0.00359799 + 5 D 0.00872305 + 6 D 0.00872305 + 5 D 0.00082429 + 6 D 0.00082429 + 7 S 2.00306355 + 8 S 2.00306355 + 7 S 1.85440307 + 8 S 1.85440307 + 7 S -0.04088798 + 8 S -0.04088798 + 7 S 0.13399357 + 8 S 0.13399357 + 7 P 1.46076792 + 8 P 1.46076792 + 7 P -0.01119111 + 8 P -0.01119111 + 7 P 0.03692097 + 8 P 0.03692097 + 7 P 1.50374767 + 8 P 1.50374767 + 7 P -0.15328592 + 8 P -0.15328592 + 7 P 0.00399310 + 8 P 0.00399310 + 7 P 1.50289379 + 8 P 1.50289379 + 7 P -0.07483543 + 8 P -0.07483543 + 7 P 0.02225192 + 8 P 0.02225192 + 7 D 0.00400754 + 8 D 0.00400754 + 7 D 0.00158532 + 8 D 0.00158532 + 7 D 0.00769114 + 8 D 0.00769114 + 7 D 0.01029815 + 8 D 0.01029815 + 7 D 0.00530131 + 8 D 0.00530131 + 7 D 0.00582740 + 8 D 0.00582740 + 7 D 0.00688561 + 8 D 0.00688561 + 7 D 0.00614742 + 8 D 0.00614742 + 7 D 0.01070285 + 8 D 0.01070285 + 7 D 0.00445549 + 8 D 0.00445549 + 7 D 0.00486319 + 8 D 0.00486319 + 7 D 0.00632867 + 8 D 0.00632867 + 9 S 2.00305219 + 10 S 2.00305219 + 9 S 1.86028564 + 10 S 1.86028564 + 9 S -0.05005806 + 10 S -0.05005806 + 9 S 0.10967096 + 10 S 0.10967096 + 9 P 1.52131750 + 10 P 1.52131750 + 9 P -0.22157183 + 10 P -0.22157183 + 9 P -0.00989665 + 10 P -0.00989665 + 9 P 1.48674796 + 10 P 1.48674796 + 9 P -0.01941037 + 10 P -0.01941037 + 9 P 0.01760143 + 10 P 0.01760143 + 9 P 1.44957092 + 10 P 1.44957092 + 9 P -0.02314178 + 10 P -0.02314178 + 9 P 0.02006307 + 10 P 0.02006307 + 9 D 0.00907696 + 10 D 0.00907696 + 9 D 0.00215051 + 10 D 0.00215051 + 9 D 0.00966477 + 10 D 0.00966477 + 9 D 0.01320266 + 10 D 0.01320266 + 9 D 0.00977097 + 10 D 0.00977097 + 9 D 0.01342120 + 10 D 0.01342120 + 9 D 0.00407317 + 10 D 0.00407317 + 9 D 0.00165482 + 10 D 0.00165482 + 9 D 0.00359360 + 10 D 0.00359360 + 9 D 0.00218793 + 10 D 0.00218793 + 9 D 0.00405876 + 10 D 0.00405876 + 9 D 0.00159583 + 10 D 0.00159583 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 25.98146316 + 3 5.67175478 + 4 5.67175478 + 5 5.80290230 + 6 5.80290230 + 7 8.31592919 + 8 8.31592919 + 9 8.21868215 + 10 8.21868215 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.89/ 0.24 seconds. +--executable xprops finished with status 0 in 0.26 seconds (walltime). + The final electronic energy is -1715.054722002668086 a.u. + This computation required 2912.98 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Fri 29 Aug 2025 01:23:13 PM PDT +Total of 2914 seconds elapsed for this process. diff --git a/14433/Opt/aVDZ/FeCO4-C3v-S0/GENBAS b/14433/Opt/aVDZ/FeCO4-C3v-S0/GENBAS new file mode 100644 index 0000000..9584ee8 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C3v-S0/GENBAS @@ -0,0 +1,147 @@ +C:aug-cc-pVDZ +aug-cc-pVDZ + + 3 + 0 1 2 + 4 3 2 + 10 5 2 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 0.0469000 + +6.920000D-04 -1.460000D-04 0.000000D+00 0.00000000 +5.329000D-03 -1.154000D-03 0.000000D+00 0.00000000 +2.707700D-02 -5.725000D-03 0.000000D+00 0.00000000 +1.017180D-01 -2.331200D-02 0.000000D+00 0.00000000 +2.747400D-01 -6.395500D-02 0.000000D+00 0.00000000 +4.485640D-01 -1.499810D-01 0.000000D+00 0.00000000 +2.850740D-01 -1.272620D-01 0.000000D+00 0.00000000 +1.520400D-02 5.445290D-01 0.000000D+00 0.00000000 +-3.191000D-03 5.804960D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 1.0000000 + 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-3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 0.00000000 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 3.243000D-02 + +3.530000D-03 -3.890000D-03 0.000000D+00 0.00000000 +2.578400D-02 -2.844200D-02 0.000000D+00 0.00000000 +9.911900D-02 -1.124290D-01 0.000000D+00 0.00000000 +2.390730D-01 -2.742570D-01 0.000000D+00 0.00000000 +3.571990D-01 -3.155460D-01 0.000000D+00 0.00000000 +3.621880D-01 5.710900D-02 0.000000D+00 0.00000000 +2.364610D-01 5.636040D-01 0.000000D+00 0.00000000 +6.011800D-02 3.846370D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 1.000000D+00 + +3.224300D+00 7.758000D-01 2.749000D-01 + +4.222490D-01 0.00000000 +7.714680D-01 0.00000000 +0.00000000 1.000000D+00 diff --git a/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.err b/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.err new file mode 100644 index 0000000..3e630ee --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.err @@ -0,0 +1,25 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.out b/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.out new file mode 100644 index 0000000..4e6daab --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.out @@ -0,0 +1,25459 @@ + --invoking executable-- +/opt/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 + + node010 + Fri 29 Aug 2025 09:45:21 AM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.7623589608 +rFeCEq = 1.8461720830 +rFeOAx = 2.9263744026 +rFeOEq = 3.0060084560 +aCAxCEq = 91.5136350627 +aCAxOEq = 90.4389159280 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 28-13 +LOCK_ORBOCC = TRUE +SCF_DAMPING = 500 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + ------------------------------------------------------------------- + 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- 7 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 28, 13, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 9 *** + SCF_DAMPING IDAMP 500 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 9 unique internal coordinates. + Of these, 6 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7623589608 + rFeCE 1.8461720830 + aCAxC 91.5136350627 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9263744026 + d0 0.0000000000 + rFeOE 3.0060084560 + aCAxO 90.4389159280 +-------------------------------------------------------------------------------- + Rotational constants (in cm-1): + 0.0303094558 0.0394594597 0.0394594597 + Rotational constants (in MHz): + 908.6547538858 1182.9650066115 1182.9650066115 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 579.037678064146576 a.u. + *ERROR* Parameters 11 and 8 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 5 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 3 are not equivalent [both called aCAxC]. + *WARNING* Parameter aCAxC[ 11] cannot have a nonzero derivative, + but is being optimized. Reconstruction of Z-matrix recommended. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 6 coordinates. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 3] rFeOE[16] rFeOA[10] + *The following 6 parameters are to be optimized: + rFeCA[ 1] rFeCE[ 2] aCAxC[ 3] rFeOA[10] rFeOE[13] aCAxO[14] + +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.73258367 -0.00000000 0.00000000 + C 6 2.59779280 -0.00000000 0.00000000 + C 6 -0.82473872 1.74377150 -3.02030084 + C 6 -0.82473872 -3.48754300 -0.00000000 + C 6 -0.82473872 1.74377150 3.02030084 + O 8 4.79746365 -0.00000000 0.00000000 + O 8 -0.77609913 2.84018361 -4.91934232 + O 8 -0.77609913 -5.68036722 0.00000000 + O 8 -0.77609913 2.84018361 4.91934232 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76236 0.00000 + C [ 3] 1.84617 2.58576 0.00000 + C [ 4] 1.84617 2.58576 3.19655 0.00000 + C [ 5] 1.84617 2.58576 3.19655 3.19655 0.00000 + O [ 6] 2.92638 1.16402 3.50106 3.50106 3.50106 + O [ 7] 3.00601 3.49616 1.16068 4.24143 4.24143 + O [ 8] 3.00601 3.49616 4.24143 1.16068 4.24143 + O [ 9] 3.00601 3.49616 4.24143 4.24143 1.16068 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.21124 0.00000 + O [ 8] 4.21124 5.20641 0.00000 + O [ 9] 4.21124 5.20641 5.20641 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303094558 0.0394594597 0.0394594597 + Rotational constants (in MHz): + 908.6547538858 1182.9650066115 1182.9650066115 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.32/ 0.52 seconds. +--executable xjoda finished with status 0 in 0.56 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.732583667832285 -0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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INTEGRALS 211701779. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1233.66/ 54.83 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1235.33/ 54.97 seconds. +--executable xvmol finished with status 0 in 55.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.86/ 0.11 seconds. +--executable xvmol2ja finished with status 0 in 0.15 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 579.037678064146462 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -874.422935587776806 0.2942429106D+04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1350.880673028597812 0.1084715291D+04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1540.254664698140914 0.9064895467D+03 + current 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8.9417245493 A1 A' (1) + 86 57 0.3414305537 9.2907977021 A1 A' (1) + 87 179 0.3565959816 9.7034699748 A2 A'' (2) + 88 58 0.3602220509 9.8021403372 E A' (1) + 89 180 0.3602220509 9.8021403374 E A'' (2) + 90 181 0.3794479221 10.3253028875 E A'' (2) + 91 59 0.3794479221 10.3253028894 E A' (1) + 92 60 0.3797914222 10.3346500018 A1 A' (1) + 93 182 0.3857806664 10.4976256225 E A'' (2) + 94 61 0.3857806665 10.4976256252 E A' (1) + 95 62 0.4174482788 11.3593451641 A1 A' (1) + 96 63 0.4532050829 12.3323372704 E A' (1) + 97 183 0.4532050829 12.3323372708 E A'' (2) + 98 64 0.4604304843 12.5289504369 A1 A' (1) + 99 184 0.4883185648 13.2878236886 E A'' (2) + 100 65 0.4883185649 13.2878236921 E A' (1) + 101 185 0.4951444343 13.4735650397 A2 A'' (2) + 102 186 0.5129253771 13.9574090926 E A'' (2) + 103 66 0.5129253772 13.9574090938 E A' (1) + 104 67 0.5130802897 13.9616244790 A1 A' (1) + 105 68 0.5524490647 15.0329033075 E A' (1) + 106 187 0.5524490647 15.0329033080 E A'' (2) + 107 69 0.6017305642 16.3739210854 E A' (1) + 108 188 0.6017305642 16.3739210859 E A'' (2) + 109 70 0.6090261862 16.5724450535 A1 A' (1) + 110 71 0.6127242454 16.6730743611 E A' (1) + 111 189 0.6127242455 16.6730743631 E A'' (2) + 112 72 0.6474950183 17.6192351914 A1 A' (1) + 113 190 0.6675548578 18.1650911749 E A'' (2) + 114 73 0.6675548578 18.1650911769 E A' (1) + 115 74 0.6745022473 18.3541392555 A1 A' (1) + 116 191 0.6800259045 18.5044456095 A2 A'' (2) + 117 192 0.7290889823 19.8395198308 E A'' (2) + 118 75 0.7290889823 19.8395198311 E A' (1) + 119 76 0.7407074259 20.1556737533 A1 A' (1) + 120 77 0.7476295855 20.3440352925 E A' (1) + 121 193 0.7476295855 20.3440352928 E A'' (2) + 122 78 0.7993008383 21.7500815618 A1 A' (1) + 123 79 0.8356444487 22.7390414787 E A' (1) + 124 194 0.8356444489 22.7390414840 E A'' (2) + 125 80 0.8930358510 24.3007409327 A1 A' (1) + 126 81 0.9060656975 24.6553010808 A1 A' (1) + 127 82 0.9143452670 24.8805996198 E A' (1) + 128 195 0.9143452670 24.8805996202 E A'' (2) + 129 196 0.9380024958 25.5243455434 E A'' (2) + 130 83 0.9380024958 25.5243455438 E A' (1) + 131 84 1.0089644271 27.4553178614 E A' (1) + 132 197 1.0089644272 27.4553178661 E A'' (2) + 133 85 1.0168691980 27.6704176156 A1 A' (1) + 134 198 1.0223321098 27.8190710015 A2 A'' (2) + 135 86 1.0444539763 28.4210375936 A1 A' (1) + 136 87 1.0771089996 29.3096259520 E A' (1) + 137 199 1.0771089998 29.3096259561 E A'' (2) + 138 200 1.1252904445 30.6207097220 A2 A'' (2) + 139 88 1.1308920740 30.7731378109 A1 A' (1) + 140 89 1.1623715704 31.6297384557 E A' (1) + 141 201 1.1623715704 31.6297384560 E A'' (2) + 142 202 1.1847335268 32.2382382248 E A'' (2) + 143 90 1.1847335268 32.2382382250 E A' (1) + 144 91 1.1860290355 32.2734908095 A1 A' (1) + 145 203 1.1956705284 32.5358491675 A2 A'' (2) + 146 92 1.2022755898 32.7155820272 E A' (1) + 147 204 1.2022755899 32.7155820304 E A'' (2) + 148 93 1.2492305129 33.9932904412 E A' (1) + 149 205 1.2492305129 33.9932904418 E A'' (2) + 150 94 1.2694412326 34.5432520836 A1 A' (1) + 151 95 1.2832262890 34.9183625380 E A' (1) + 152 206 1.2832262891 34.9183625412 E A'' (2) + 153 207 1.3175032743 35.8510867277 E A'' (2) + 154 96 1.3175032743 35.8510867284 E A' (1) + 155 97 1.3465303642 36.6409539993 A1 A' (1) + 156 208 1.3472852243 36.6614947879 E A'' (2) + 157 98 1.3472852243 36.6614947880 E A' (1) + 158 99 1.4237199130 38.7413884058 A1 A' (1) + 159 100 1.4296313027 38.9022454996 E A' (1) + 160 209 1.4296313031 38.9022455080 E A'' (2) + 161 210 1.4477480633 39.3952276178 E A'' (2) + 162 101 1.4477480633 39.3952276182 E A' (1) + 163 102 1.4741924615 40.1148162750 A1 A' (1) + 164 103 1.4854662827 40.4215925454 A1 A' (1) + 165 104 1.5227057419 41.4349297487 E A' (1) + 166 211 1.5227057419 41.4349297495 E A'' (2) + 167 212 1.5547183610 42.3060374014 A2 A'' (2) + 168 105 1.5754991713 42.8715119963 E A' (1) + 169 213 1.5754991721 42.8715120194 E A'' (2) + 170 106 1.6399082842 44.6241730617 A1 A' (1) + 171 214 1.6537269745 45.0001987415 A2 A'' (2) + 172 107 1.6624654861 45.2379857316 E A' (1) + 173 215 1.6624654862 45.2379857343 E A'' (2) + 174 108 1.6624994205 45.2389091338 A1 A' (1) + 175 109 1.7089284822 46.5023081331 E A' (1) + 176 216 1.7089284824 46.5023081388 E A'' (2) + 177 110 1.7235121709 46.8991504776 E A' (1) + 178 217 1.7235121710 46.8991504795 E A'' (2) + 179 111 1.7672123849 48.0882937552 E A' (1) + 180 218 1.7672123849 48.0882937553 E A'' (2) + 181 112 1.8454858656 50.2182234477 E A' (1) + 182 219 1.8454858663 50.2182234660 E A'' (2) + 183 113 1.8568017318 50.5261438207 E A' (1) + 184 220 1.8568017319 50.5261438255 E A'' (2) + 185 114 1.8731787495 50.9717851307 A1 A' (1) + 186 221 1.8759317477 51.0466980189 A2 A'' (2) + 187 115 1.9096892959 51.9652876068 A1 A' (1) + 188 222 1.9449235948 52.9240616228 E A'' (2) + 189 116 1.9449235948 52.9240616229 E A' (1) + 190 117 1.9517373870 53.1094743327 E A' (1) + 191 223 1.9517373871 53.1094743366 E A'' (2) + 192 118 2.0994413276 57.1287028907 E A' (1) + 193 224 2.0994413288 57.1287029226 E A'' (2) + 194 119 2.1239834438 57.7965278235 A1 A' (1) + 195 120 2.1793891379 59.3041934084 A1 A' (1) + 196 121 2.2261234090 60.5758975788 E A' (1) + 197 225 2.2261234091 60.5758975812 E A'' (2) + 198 122 2.2844333663 62.1625921820 A1 A' (1) + 199 123 2.3586486568 64.1820929072 E A' (1) + 200 226 2.3586486568 64.1820929073 E A'' (2) + 201 124 2.4743678939 67.3309734337 A1 A' (1) + 202 227 2.6173396911 71.2214338219 A2 A'' (2) + 203 125 2.6806501345 72.9441985724 E A' (1) + 204 228 2.6806501349 72.9441985821 E A'' (2) + 205 126 2.7676038499 75.3103294601 E A' (1) + 206 229 2.7676038500 75.3103294619 E A'' (2) + 207 127 2.8576769831 77.7613440201 A1 A' (1) + 208 128 2.9995306028 81.6213772530 A1 A' (1) + 209 129 3.0842825492 83.9275949597 E A' (1) + 210 230 3.0842825492 83.9275949602 E A'' (2) + 211 130 3.1256336132 85.0528146164 A1 A' (1) + 212 131 3.2007939704 87.0980319128 A1 A' (1) + 213 231 3.5924260259 97.7548819268 A2 A'' (2) + 214 132 3.5997096233 97.9530786878 E A' (1) + 215 232 3.5997096233 97.9530786884 E A'' (2) + 216 133 3.6351335081 98.9170115991 E A' (1) + 217 233 3.6351335081 98.9170115997 E A'' (2) + 218 134 3.6384061626 99.0060650549 A1 A' (1) + 219 135 3.6472353829 99.2463203531 E A' (1) + 220 234 3.6472353829 99.2463203551 E A'' (2) + 221 136 3.6612805656 99.6285092056 E A' (1) + 222 235 3.6612805656 99.6285092057 E A'' (2) + 223 137 3.6707809859 99.8870287849 A1 A' (1) + 224 138 3.7500688275 102.0445606425 A1 A' (1) + 225 139 3.7573626467 102.2430355521 E A' (1) + 226 236 3.7573626467 102.2430355527 E A'' (2) + 227 140 3.7743287323 102.7047062135 E A' (1) + 228 237 3.7743287324 102.7047062145 E A'' (2) + 229 238 3.8010138562 103.4308453506 E A'' (2) + 230 141 3.8010138562 103.4308453508 E A' (1) + 231 239 3.8289071310 104.1898599444 A2 A'' (2) + 232 142 4.0766359981 110.9309051269 A1 A' (1) + 233 143 4.1295714670 112.3713524656 E A' (1) + 234 240 4.1295714670 112.3713524658 E A'' (2) + 235 144 4.1678657632 113.4133932417 A1 A' (1) + 236 145 4.2201693004 114.8366448467 A1 A' (1) + 237 146 4.2701638264 116.1970650606 E A' (1) + 238 241 4.2701638264 116.1970650614 E A'' (2) + 239 147 4.5072807404 122.6493443179 E A' (1) + 240 242 4.5072807404 122.6493443197 E A'' (2) + 241 148 4.6315452510 126.0307535586 A1 A' (1) + 242 243 4.6733308826 127.1677984024 A2 A'' (2) + 243 149 4.8227688768 131.2342129559 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 412.87/ 165.39 seconds. +--executable xvscf finished with status 0 in 165.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69344102 AO integrals were read. + 51785110 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48070034 AO integrals were read. + 38148993 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94287643 AO integrals were read. + 74914812 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5073793 1 114 2.0994413 1 + 2 -1.5054252 1 115 2.1239834 1 + 3 -1.5053515 1 116 2.1793891 1 + 4 -0.8435650 1 117 2.2261234 1 + 5 -0.8100614 1 118 2.2844334 1 + 6 -0.8061446 1 119 2.3586487 1 + 7 -0.7073051 1 120 2.4743679 1 + 8 -0.6590297 1 121 2.6806501 1 + 9 -0.6442071 1 122 2.7676038 1 + 10 -0.6394252 1 123 2.8576770 1 + 11 -0.6332455 1 124 2.9995306 1 + 12 -0.6188502 1 125 3.0842825 1 + 13 -0.6029823 1 126 3.1256336 1 + 14 -0.4958148 1 127 3.2007940 1 + 15 -0.3393709 1 128 3.5997096 1 + 16 -1.5054252 2 129 3.6351335 1 + 17 -0.8100614 2 130 3.6384062 1 + 18 -0.6590297 2 131 3.6472354 1 + 19 -0.6442071 2 132 3.6612806 1 + 20 -0.6346282 2 133 3.6707810 1 + 21 -0.6332455 2 134 3.7500688 1 + 22 -0.6188502 2 135 3.7573626 1 + 23 -0.4958148 2 136 3.7743287 1 + 24 -0.3393709 2 137 3.8010139 1 + 25 0.0086523 1 138 4.0766360 1 + 26 0.0269500 1 139 4.1295715 1 + 27 0.0308101 1 140 4.1678658 1 + 28 0.0373424 1 141 4.2201693 1 + 29 0.0817501 1 142 4.2701638 1 + 30 0.0818609 1 143 4.5072807 1 + 31 0.0859602 1 144 4.6315453 1 + 32 0.0939039 1 145 4.8227689 1 + 33 0.1098205 1 146 0.0308101 2 + 34 0.1176375 1 147 0.0817501 2 + 35 0.1224869 1 148 0.0859602 2 + 36 0.1374704 1 149 0.1098205 2 + 37 0.1406747 1 150 0.1176375 2 + 38 0.1434299 1 151 0.1277229 2 + 39 0.1447368 1 152 0.1406747 2 + 40 0.1547505 1 153 0.1434299 2 + 41 0.1732851 1 154 0.1525501 2 + 42 0.1822226 1 155 0.1547505 2 + 43 0.2092992 1 156 0.1732851 2 + 44 0.2320996 1 157 0.1822226 2 + 45 0.2374866 1 158 0.2320996 2 + 46 0.2519221 1 159 0.2543028 2 + 47 0.2543028 1 160 0.3005812 2 + 48 0.2715662 1 161 0.3218727 2 + 49 0.3005812 1 162 0.3565960 2 + 50 0.3053107 1 163 0.3602221 2 + 51 0.3218727 1 164 0.3794479 2 + 52 0.3286024 1 165 0.3857807 2 + 53 0.3414306 1 166 0.4532051 2 + 54 0.3602221 1 167 0.4883186 2 + 55 0.3794479 1 168 0.4951444 2 + 56 0.3797914 1 169 0.5129254 2 + 57 0.3857807 1 170 0.5524491 2 + 58 0.4174483 1 171 0.6017306 2 + 59 0.4532051 1 172 0.6127242 2 + 60 0.4604305 1 173 0.6675549 2 + 61 0.4883186 1 174 0.6800259 2 + 62 0.5129254 1 175 0.7290890 2 + 63 0.5130803 1 176 0.7476296 2 + 64 0.5524491 1 177 0.8356444 2 + 65 0.6017306 1 178 0.9143453 2 + 66 0.6090262 1 179 0.9380025 2 + 67 0.6127242 1 180 1.0089644 2 + 68 0.6474950 1 181 1.0223321 2 + 69 0.6675549 1 182 1.0771090 2 + 70 0.6745022 1 183 1.1252904 2 + 71 0.7290890 1 184 1.1623716 2 + 72 0.7407074 1 185 1.1847335 2 + 73 0.7476296 1 186 1.1956705 2 + 74 0.7993008 1 187 1.2022756 2 + 75 0.8356444 1 188 1.2492305 2 + 76 0.8930359 1 189 1.2832263 2 + 77 0.9060657 1 190 1.3175033 2 + 78 0.9143453 1 191 1.3472852 2 + 79 0.9380025 1 192 1.4296313 2 + 80 1.0089644 1 193 1.4477481 2 + 81 1.0168692 1 194 1.5227057 2 + 82 1.0444540 1 195 1.5547184 2 + 83 1.0771090 1 196 1.5754992 2 + 84 1.1308921 1 197 1.6537270 2 + 85 1.1623716 1 198 1.6624655 2 + 86 1.1847335 1 199 1.7089285 2 + 87 1.1860290 1 200 1.7235122 2 + 88 1.2022756 1 201 1.7672124 2 + 89 1.2492305 1 202 1.8454859 2 + 90 1.2694412 1 203 1.8568017 2 + 91 1.2832263 1 204 1.8759317 2 + 92 1.3175033 1 205 1.9449236 2 + 93 1.3465304 1 206 1.9517374 2 + 94 1.3472852 1 207 2.0994413 2 + 95 1.4237199 1 208 2.2261234 2 + 96 1.4296313 1 209 2.3586487 2 + 97 1.4477481 1 210 2.6173397 2 + 98 1.4741925 1 211 2.6806501 2 + 99 1.4854663 1 212 2.7676039 2 + 100 1.5227057 1 213 3.0842825 2 + 101 1.5754992 1 214 3.5924260 2 + 102 1.6399083 1 215 3.5997096 2 + 103 1.6624655 1 216 3.6351335 2 + 104 1.6624994 1 217 3.6472354 2 + 105 1.7089285 1 218 3.6612806 2 + 106 1.7235122 1 219 3.7573626 2 + 107 1.7672124 1 220 3.7743287 2 + 108 1.8454859 1 221 3.8010139 2 + 109 1.8568017 1 222 3.8289071 2 + 110 1.8731787 1 223 4.1295715 2 + 111 1.9096893 1 224 4.2701638 2 + 112 1.9449236 1 225 4.5072807 2 + 113 1.9517374 1 226 4.6733309 2 +------------------------------------------------------------------------ + -1.5073793376930928 -1.5054251566614025 -1.5053514730988127 -0.84356500091476994 -0.81006143682847431 -0.80614462664654063 -0.70730509958702392 -0.65902970682709838 -0.64420712069493469 -0.63942520360531041 -0.63324548302275807 -0.61885020325692408 -0.60298228376223106 -0.49581478088241310 -0.33937088711655899 -1.5054251566962056 -0.81006143685716259 -0.65902970684369355 -0.64420712067061947 -0.63462824718805344 -0.63324548302531436 -0.61885020327354223 -0.49581478078438490 -0.33937088690562511 8.6522728478458429E-003 2.6950046360040922E-002 3.0810142255036602E-002 3.7342363183020991E-002 8.1750141925817796E-002 8.1860940322674408E-002 8.5960220302720991E-002 9.3903940794595783E-002 0.10982047656703904 0.11763751576967400 0.12248685486665885 0.13747043378664384 0.14067473987625323 0.14342986690155107 0.14473683459063710 0.15475049458207146 0.17328506512919720 0.18222262083216234 0.20929924041130493 0.23209955619406680 0.23748664342351300 0.25192212517908597 0.25430283258625308 0.27156622417895721 0.30058118634812642 0.30531068061773370 0.32187273002953176 0.32860235063471682 0.34143055373177378 0.36022205093890436 0.37944792212823508 0.37979142221138057 0.38578066652708198 0.41744827880076318 0.45320508292771366 0.46043048428413208 0.48831856494557629 0.51292537717030118 0.51308028973538622 0.55244906466186572 0.60173056418042392 0.60902618620777238 0.61272424543897974 0.64749501825627376 0.66755485782834634 0.67450224730195818 0.72908898233714781 0.74070742589778593 0.74762958550948444 0.79930083825899856 0.83564444866554310 0.89303585104299943 0.90606569751887711 0.91434526698281926 0.93800249581713724 1.0089644270510969 1.0168691980437097 1.0444539763296126 1.0771089996118781 1.1308920740455222 1.1623715704099467 1.1847335268148640 1.1860290355366059 1.2022755898241857 1.2492305128902461 1.2694412325817315 1.2832262889638488 1.3175032743238784 1.3465303641758355 1.3472852243140667 1.4237199129606206 1.4296313027438938 1.4477480633421034 1.4741924614898714 1.4854662826671468 1.5227057419190115 1.5754991712888369 1.6399082841829844 1.6624654861032000 1.6624994205095425 1.7089284822301007 1.7235121709236298 1.7672123849166557 1.8454858655830559 1.8568017317615870 1.8731787495483692 1.9096892959454910 1.9449235948412240 1.9517373869618526 2.0994413275830204 2.1239834437620964 2.1793891378696242 2.2261234090290256 2.2844333662938374 2.3586486568394358 2.4743678939061180 2.6806501345462812 2.7676038499409437 2.8576769830873396 2.9995306028071496 3.0842825491796027 3.1256336131903129 3.2007939703923771 3.5997096232818109 3.6351335081008718 3.6384061625803490 3.6472353828629918 3.6612805656019769 3.6707809859047340 3.7500688275356970 3.7573626466952095 3.7743287323459511 3.8010138562361191 4.0766359981146714 4.1295714669752259 4.1678657631827818 4.2201693004213574 4.2701638263875381 4.5072807403811419 4.6315452509692223 4.8227688767894747 3.0810142257873464E-002 8.1750141885613900E-002 8.5960220303337803E-002 0.10982047659610579 0.11763751578312726 0.12772286892768792 0.14067473990068269 0.14342986691430676 0.15255005807638847 0.15475049456901041 0.17328506509528624 0.18222262056848099 0.23209955608825147 0.25430283243378493 0.30058118634857278 0.32187272999854738 0.35659598162152401 0.36022205094519977 0.37944792206129241 0.38578066642801079 0.45320508294454492 0.48831856481799873 0.49514443428326843 0.51292537712688679 0.55244906467925303 0.60173056419745352 0.61272424551026561 0.66755485775554380 0.68002590450954681 0.72908898232691599 0.74762958552012271 0.83564444885866818 0.91434526699599439 0.93800249580108119 1.0089644272228004 1.0223321097847591 1.0771089997615786 1.1252904445134146 1.1623715704218565 1.1847335268063481 1.1956705283677813 1.2022755899417086 1.2492305129102739 1.2832262890843145 1.3175032743003166 1.3472852243102236 1.4296313030510936 1.4477480633275193 1.5227057419463241 1.5547183610437652 1.5754991721377014 1.6537269744797156 1.6624654862025749 1.7089284824375430 1.7235121709935977 1.7672123849205110 1.8454858662556113 1.8568017319377765 1.8759317476993671 1.9449235948372416 1.9517373871056347 2.0994413287580675 2.2261234091166218 2.3586486568442937 2.6173396910767894 2.6806501349021312 2.7676038500102642 3.0842825492006125 3.5924260258954352 3.5997096233026373 3.6351335081219687 3.6472353829341864 3.6612805656075667 3.7573626467172847 3.7743287323820085 3.8010138562309610 3.8289071309923535 4.1295714669851566 4.2701638264170327 4.5072807404451325 4.6733308826324924 + @CHECKOUT-I, Total execution time (CPU/WALL): 772.47/ 180.16 seconds. +--executable xvtran finished with status 0 in 180.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306337 + PPPH 49807341 + PPHH 5892597 + PHPH 3088965 + PHHH 730800 + HHHH 22875 + + TOTAL 164848915 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.244605225930 a.u. + E2(AA) = -0.284551354405 a.u. + E2(AB) = -1.271357497356 a.u. + E2(TOT) = -1.840460206167 a.u. + Total MP2 energy = -1715.085065432097 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.04851 [ 24 24 152 152]-0.04851 [ 24 15 152 37]-0.03560 +[ 15 24 37 152]-0.03560 [ 15 15 37 34] 0.02946 [ 15 15 34 37] 0.02946 +[ 24 24 152 150] 0.02946 [ 24 24 150 152] 0.02946 [ 24 24 153 152]-0.02878 +[ 24 24 152 153]-0.02878 [ 15 15 38 37]-0.02878 [ 15 15 37 38]-0.02878 +[ 23 15 149 37] 0.02781 [ 15 23 37 149] 0.02781 [ 24 14 152 33] 0.02781 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026534919. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 30.79/ 22.84 seconds. +--executable xintprc finished with status 0 in 23.06 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.840460206167 a.u. + The total correlation energy is -1.478144175286 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72006681E-01. + Largest element of DIIS residual : -0.72006681E-01. + The total correlation energy is -1.800509055732 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67239422E-01. + Largest element of DIIS residual : 0.18012962E-01. + The total correlation energy is -1.668024469942 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28701049E-01. + Largest element of DIIS residual : -0.13138182E-01. + The total correlation energy is -1.671710494196 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82492562E-02. + Largest element of DIIS residual : -0.60167766E-02. + The total correlation energy is -1.691369779087 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.32051406E-02. + Largest element of DIIS residual : -0.30121476E-02. + The total correlation energy is -1.692535630933 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30850334E-02. + Largest element of DIIS residual : -0.23270781E-02. + The total correlation energy is -1.693481597569 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.12888236E-02. + Largest element of DIIS residual : -0.69735785E-03. + The total correlation energy is -1.695378367033 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.68398290E-03. + Largest element of DIIS residual : -0.42515403E-03. + The total correlation energy is -1.694932230911 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.37338390E-03. + Largest element of DIIS residual : 0.28367729E-03. + The total correlation energy is -1.694786087686 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.33472038E-03. + Largest element of DIIS residual : 0.99621297E-04. + The total correlation energy is -1.695014206313 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.83267381E-04. + Largest element of DIIS residual : 0.81674939E-04. + The total correlation energy is -1.694918547237 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.53623665E-04. + Largest element of DIIS residual : 0.35229647E-04. + The total correlation energy is -1.694934643703 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28322485E-04. + Largest element of DIIS residual : 0.17398426E-04. + The total correlation energy is -1.694959858547 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.16534956E-04. + Largest element of DIIS residual : 0.12809351E-04. + The total correlation energy is -1.694945247713 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12807163E-04. + Largest element of DIIS residual : 0.10586468E-04. + The total correlation energy is -1.694941933264 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10909139E-04. + Largest element of DIIS residual : -0.66786954E-05. + The total correlation energy is -1.694947493356 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.81494058E-05. + Largest element of DIIS residual : 0.81702400E-05. + The total correlation energy is -1.694939229215 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32223705E-05. + Largest element of DIIS residual : 0.24250025E-05. + The total correlation energy is -1.694939756465 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32070830E-05. + Largest element of DIIS residual : -0.20204795E-05. + The total correlation energy is -1.694940059247 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.13165699E-05. + Largest element of DIIS residual : -0.13125463E-05. + The total correlation energy is -1.694938006893 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11275511E-05. + Largest element of DIIS residual : -0.82730809E-06. + The total correlation energy is -1.694937599945 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.73880393E-06. + Largest element of DIIS residual : -0.56888941E-06. + The total correlation energy is -1.694937730754 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.39517597E-06. + Largest element of DIIS residual : 0.23282149E-06. + The total correlation energy is -1.694937339303 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.27735972E-06. + Largest element of DIIS residual : -0.33032430E-06. + The total correlation energy is -1.694937412718 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.19065226E-06. + Largest element of DIIS residual : 0.61168850E-07. + The total correlation energy is -1.694937465187 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.59893252E-07. + Largest element of DIIS residual : -0.70992439E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.694937432496 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08382 [ 14 33 ]-0.08382 [ 23 148 ] 0.07216 +[ 14 31 ] 0.07216 [ 13 48 ] 0.06429 [ 13 45 ]-0.05939 +[ 14 34 ] 0.05822 [ 23 150 ] 0.05822 [ 13 52 ]-0.05488 +[ 18 149 ]-0.05120 [ 8 33 ]-0.05120 [ 13 28 ] 0.05095 +[ 20 151 ] 0.04914 [ 13 25 ]-0.04841 [ 13 58 ]-0.04703 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3078286950. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.03535 [ 24 24 152 152]-0.03535 [ 20 20 151 151]-0.02698 +[ 23 23 149 149]-0.02546 [ 14 14 33 33]-0.02546 [ 9 9 151 151]-0.02404 +[ 19 19 151 151]-0.02404 [ 15 15 37 34] 0.02170 [ 15 15 34 37] 0.02170 +[ 24 24 152 150] 0.02170 [ 24 24 150 152] 0.02170 [ 24 24 153 152]-0.02093 +[ 24 24 152 153]-0.02093 [ 15 15 38 37]-0.02093 [ 15 15 37 38]-0.02093 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6933914723. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.840460206167 -1715.085065432097 DIIS + 1 -1.478144175286 -1714.722749401216 DIIS + 2 -1.800509055732 -1715.045114281661 DIIS + 3 -1.668024469942 -1714.912629695872 DIIS + 4 -1.671710494196 -1714.916315720126 DIIS + 5 -1.691369779087 -1714.935975005016 DIIS + 6 -1.692535630933 -1714.937140856862 DIIS + 7 -1.693481597569 -1714.938086823498 DIIS + 8 -1.695378367033 -1714.939983592963 DIIS + 9 -1.694932230911 -1714.939537456840 DIIS + 10 -1.694786087686 -1714.939391313616 DIIS + 11 -1.695014206313 -1714.939619432243 DIIS + 12 -1.694918547237 -1714.939523773167 DIIS + 13 -1.694934643703 -1714.939539869633 DIIS + 14 -1.694959858547 -1714.939565084477 DIIS + 15 -1.694945247713 -1714.939550473643 DIIS + 16 -1.694941933264 -1714.939547159194 DIIS + 17 -1.694947493356 -1714.939552719286 DIIS + 18 -1.694939229215 -1714.939544455144 DIIS + 19 -1.694939756465 -1714.939544982395 DIIS + 20 -1.694940059247 -1714.939545285176 DIIS + 21 -1.694938006893 -1714.939543232823 DIIS + 22 -1.694937599945 -1714.939542825875 DIIS + 23 -1.694937730754 -1714.939542956684 DIIS + 24 -1.694937339303 -1714.939542565232 DIIS + 25 -1.694937412718 -1714.939542638647 DIIS + 26 -1.694937432496 -1714.939542658426 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939542658426 + E(CCSD + T(CCSD)) = -1715.083053979256 + E(CCSD(T)) = -1715.048704143768 + @CHECKOUT-I, Total execution time (CPU/WALL): 133077.60/ 4394.43 seconds. +--executable xvcc finished with status 0 in 4394.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47784795E-01. + Largest element of DIIS residual : 0.47784795E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46557054E-01. + Largest element of DIIS residual : -0.73931790E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.52829145E-02. + Largest element of DIIS residual : 0.22321844E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12608090E-02. + Largest element of DIIS residual : -0.14791539E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71986015E-03. + Largest element of DIIS residual : 0.55156751E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45273587E-03. + Largest element of DIIS residual : -0.37517260E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17823596E-03. + Largest element of DIIS residual : -0.18114491E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10285904E-03. + Largest element of DIIS residual : 0.10199234E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.76198905E-04. + Largest element of DIIS residual : 0.55314521E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31932370E-04. + Largest element of DIIS residual : 0.19216144E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24158252E-04. + Largest element of DIIS residual : 0.19226926E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.89119129E-05. + Largest element of DIIS residual : 0.85746450E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.92847818E-05. + Largest element of DIIS residual : 0.44277311E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31070395E-05. + Largest element of DIIS residual : -0.28062951E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.16700872E-05. + Largest element of DIIS residual : 0.15481362E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13092585E-05. + Largest element of DIIS residual : -0.96570314E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73980418E-06. + Largest element of DIIS residual : 0.56576106E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.59192681E-06. + Largest element of DIIS residual : 0.45014800E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28764089E-06. + Largest element of DIIS residual : -0.26286444E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27937789E-06. + Largest element of DIIS residual : 0.17592702E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10151799E-06. + Largest element of DIIS residual : -0.95212560E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4758.46/ 258.16 seconds. +--executable xlambda finished with status 0 in 258.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.244605225929718 0.0000000000D+00 + + + calling reload -8961983410662 -8961983410905 -8961983335973 -8961983276924 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000597 + E(SCF)= -1713.244605225929718 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3618984027 -7112.0188235884 A1 A' (1) + 2 2 -31.9322423117 -868.9204883666 A1 A' (1) + 3 3 -27.4181461721 -746.0856876058 A1 A' (1) + 4 4 -27.4081092759 -745.8125697747 E A' (1) + 5 150 -27.4081092758 -745.8125697740 E A'' (2) + 6 5 -20.6754293271 -562.6070343800 A1 A' (1) + 7 151 -20.6725883625 -562.5297278026 A'' (2) + 8 6 -20.6725883625 -562.5297278016 A' (1) + 9 7 -20.6725880376 -562.5297189616 A' (1) + 10 8 -11.4013285917 -310.2459235789 A1 A' (1) + 11 9 -11.4008509114 -310.2329252372 A' (1) + 12 152 -11.4008474141 -310.2328300686 A'' (2) + 13 10 -11.4008474140 -310.2328300675 A' (1) + 14 11 -4.1243544309 -112.2293896971 A1 A' (1) + 15 12 -2.7133302349 -73.8334693138 A1 A' (1) + 16 13 -2.7014168740 -73.5092902807 E A' (1) + 17 153 -2.7014168740 -73.5092902803 E A'' (2) + 18 14 -1.5073793377 -41.0178770872 A1 A' (1) + 19 154 -1.5054251567 -40.9647011189 E A'' (2) + 20 15 -1.5054251567 -40.9647011179 E A' (1) + 21 16 -1.5053514731 -40.9626960862 A1 A' (1) + 22 17 -0.8435650009 -22.9545706627 A1 A' (1) + 23 155 -0.8100614369 -22.0428923359 E A'' (2) + 24 18 -0.8100614368 -22.0428923351 E A' (1) + 25 19 -0.8061446266 -21.9363105115 A1 A' (1) + 26 20 -0.7073050996 -19.2467502456 A1 A' (1) + 27 156 -0.6590297068 -17.9331100249 E A'' (2) + 28 21 -0.6590297068 -17.9331100245 E A' (1) + 29 22 -0.6442071207 -17.5297669502 E A' (1) + 30 157 -0.6442071207 -17.5297669496 E A'' (2) + 31 23 -0.6394252036 -17.3996443709 A1 A' (1) + 32 158 -0.6346282472 -17.2691125507 A2 A'' (2) + 33 159 -0.6332454830 -17.2314856249 E A'' (2) + 34 24 -0.6332454830 -17.2314856249 E A' (1) + 35 160 -0.6188502033 -16.8397701484 E A'' (2) + 36 25 -0.6188502033 -16.8397701480 E A' (1) + 37 26 -0.6029822838 -16.4079821069 A1 A' (1) + 38 27 -0.4958147809 -13.4918060980 E A' (1) + 39 161 -0.4958147808 -13.4918060953 E A'' (2) + 40 28 -0.3393708871 -9.2347513241 E A' (1) + 41 162 -0.3393708869 -9.2347513184 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0086522728 0.2354403137 A1 A' (1) + 43 30 0.0269500464 0.7333480442 A1 A' (1) + 44 31 0.0308101423 0.8383865935 E A' (1) + 45 163 0.0308101423 0.8383865936 E A'' (2) + 46 32 0.0373423632 1.0161373616 A1 A' (1) + 47 164 0.0817501419 2.2245344539 E A'' (2) + 48 33 0.0817501419 2.2245344549 E A' (1) + 49 34 0.0818609403 2.2275494326 A1 A' (1) + 50 35 0.0859602203 2.3390965118 E A' (1) + 51 165 0.0859602203 2.3390965118 E A'' (2) + 52 36 0.0939039408 2.5552561357 A1 A' (1) + 53 37 0.1098204766 2.9883670930 E A' (1) + 54 166 0.1098204766 2.9883670938 E A'' (2) + 55 38 0.1176375158 3.2010795438 E A' (1) + 56 167 0.1176375158 3.2010795442 E A'' (2) + 57 39 0.1224868549 3.3330367692 A1 A' (1) + 58 168 0.1277228689 3.4755159553 A2 A'' (2) + 59 40 0.1374704338 3.7407606799 A1 A' (1) + 60 41 0.1406747399 3.8279542815 E A' (1) + 61 169 0.1406747399 3.8279542821 E A'' (2) + 62 42 0.1434298669 3.9029250993 E A' (1) + 63 170 0.1434298669 3.9029250996 E A'' (2) + 64 43 0.1447368346 3.9384894981 A1 A' (1) + 65 171 0.1525500581 4.1510981180 A2 A'' (2) + 66 172 0.1547504946 4.2109750391 E A'' (2) + 67 44 0.1547504946 4.2109750394 E A' (1) + 68 173 0.1732850651 4.7153263438 E A'' (2) + 69 45 0.1732850651 4.7153263447 E A' (1) + 70 174 0.1822226206 4.9585295924 E A'' (2) + 71 46 0.1822226208 4.9585295996 E A' (1) + 72 47 0.2092992404 5.6953218762 A1 A' (1) + 73 175 0.2320995561 6.3157500077 E A'' (2) + 74 48 0.2320995562 6.3157500106 E A' (1) + 75 49 0.2374866434 6.4623401066 A1 A' (1) + 76 50 0.2519221252 6.8551495352 A1 A' (1) + 77 176 0.2543028324 6.9199318731 E A'' (2) + 78 51 0.2543028326 6.9199318772 E A' (1) + 79 52 0.2715662242 7.3896926446 A1 A' (1) + 80 53 0.3005811863 8.1792299045 E A' (1) + 81 177 0.3005811863 8.1792299046 E A'' (2) + 82 54 0.3053106806 8.3079259864 A1 A' (1) + 83 178 0.3218727300 8.7586022620 E A'' (2) + 84 55 0.3218727300 8.7586022628 E A' (1) + 85 56 0.3286023506 8.9417245493 A1 A' (1) + 86 57 0.3414305537 9.2907977021 A1 A' (1) + 87 179 0.3565959816 9.7034699748 A2 A'' (2) + 88 58 0.3602220509 9.8021403372 E A' (1) + 89 180 0.3602220509 9.8021403374 E A'' (2) + 90 181 0.3794479221 10.3253028875 E A'' (2) + 91 59 0.3794479221 10.3253028894 E A' (1) + 92 60 0.3797914222 10.3346500018 A1 A' (1) + 93 182 0.3857806664 10.4976256225 E A'' (2) + 94 61 0.3857806665 10.4976256252 E A' (1) + 95 62 0.4174482788 11.3593451641 A1 A' (1) + 96 63 0.4532050829 12.3323372704 E A' (1) + 97 183 0.4532050829 12.3323372708 E A'' (2) + 98 64 0.4604304843 12.5289504369 A1 A' (1) + 99 184 0.4883185648 13.2878236886 E A'' (2) + 100 65 0.4883185649 13.2878236921 E A' (1) + 101 185 0.4951444343 13.4735650397 A2 A'' (2) + 102 186 0.5129253771 13.9574090926 E A'' (2) + 103 66 0.5129253772 13.9574090938 E A' (1) + 104 67 0.5130802897 13.9616244790 A1 A' (1) + 105 68 0.5524490647 15.0329033075 E A' (1) + 106 187 0.5524490647 15.0329033080 E A'' (2) + 107 69 0.6017305642 16.3739210854 E A' (1) + 108 188 0.6017305642 16.3739210859 E A'' (2) + 109 70 0.6090261862 16.5724450535 A1 A' (1) + 110 71 0.6127242454 16.6730743611 E A' (1) + 111 189 0.6127242455 16.6730743631 E A'' (2) + 112 72 0.6474950183 17.6192351914 A1 A' (1) + 113 190 0.6675548578 18.1650911749 E A'' (2) + 114 73 0.6675548578 18.1650911769 E A' (1) + 115 74 0.6745022473 18.3541392555 A1 A' (1) + 116 191 0.6800259045 18.5044456095 A2 A'' (2) + 117 192 0.7290889823 19.8395198308 E A'' (2) + 118 75 0.7290889823 19.8395198311 E A' (1) + 119 76 0.7407074259 20.1556737533 A1 A' (1) + 120 77 0.7476295855 20.3440352925 E A' (1) + 121 193 0.7476295855 20.3440352928 E A'' (2) + 122 78 0.7993008383 21.7500815618 A1 A' (1) + 123 79 0.8356444487 22.7390414787 E A' (1) + 124 194 0.8356444489 22.7390414840 E A'' (2) + 125 80 0.8930358510 24.3007409327 A1 A' (1) + 126 81 0.9060656975 24.6553010808 A1 A' (1) + 127 82 0.9143452670 24.8805996198 E A' (1) + 128 195 0.9143452670 24.8805996202 E A'' (2) + 129 196 0.9380024958 25.5243455434 E A'' (2) + 130 83 0.9380024958 25.5243455438 E A' (1) + 131 84 1.0089644271 27.4553178614 E A' (1) + 132 197 1.0089644272 27.4553178661 E A'' (2) + 133 85 1.0168691980 27.6704176156 A1 A' (1) + 134 198 1.0223321098 27.8190710015 A2 A'' (2) + 135 86 1.0444539763 28.4210375936 A1 A' (1) + 136 87 1.0771089996 29.3096259520 E A' (1) + 137 199 1.0771089998 29.3096259561 E A'' (2) + 138 200 1.1252904445 30.6207097220 A2 A'' (2) + 139 88 1.1308920740 30.7731378109 A1 A' (1) + 140 89 1.1623715704 31.6297384557 E A' (1) + 141 201 1.1623715704 31.6297384560 E A'' (2) + 142 202 1.1847335268 32.2382382248 E A'' (2) + 143 90 1.1847335268 32.2382382250 E A' (1) + 144 91 1.1860290355 32.2734908095 A1 A' (1) + 145 203 1.1956705284 32.5358491675 A2 A'' (2) + 146 92 1.2022755898 32.7155820272 E A' (1) + 147 204 1.2022755899 32.7155820304 E A'' (2) + 148 93 1.2492305129 33.9932904412 E A' (1) + 149 205 1.2492305129 33.9932904418 E A'' (2) + 150 94 1.2694412326 34.5432520836 A1 A' (1) + 151 95 1.2832262890 34.9183625380 E A' (1) + 152 206 1.2832262891 34.9183625412 E A'' (2) + 153 207 1.3175032743 35.8510867277 E A'' (2) + 154 96 1.3175032743 35.8510867284 E A' (1) + 155 97 1.3465303642 36.6409539993 A1 A' (1) + 156 208 1.3472852243 36.6614947879 E A'' (2) + 157 98 1.3472852243 36.6614947880 E A' (1) + 158 99 1.4237199130 38.7413884058 A1 A' (1) + 159 100 1.4296313027 38.9022454996 E A' (1) + 160 209 1.4296313031 38.9022455080 E A'' (2) + 161 210 1.4477480633 39.3952276178 E A'' (2) + 162 101 1.4477480633 39.3952276182 E A' (1) + 163 102 1.4741924615 40.1148162750 A1 A' (1) + 164 103 1.4854662827 40.4215925454 A1 A' (1) + 165 104 1.5227057419 41.4349297487 E A' (1) + 166 211 1.5227057419 41.4349297495 E A'' (2) + 167 212 1.5547183610 42.3060374014 A2 A'' (2) + 168 105 1.5754991713 42.8715119963 E A' (1) + 169 213 1.5754991721 42.8715120194 E A'' (2) + 170 106 1.6399082842 44.6241730617 A1 A' (1) + 171 214 1.6537269745 45.0001987415 A2 A'' (2) + 172 107 1.6624654861 45.2379857316 E A' (1) + 173 215 1.6624654862 45.2379857343 E A'' (2) + 174 108 1.6624994205 45.2389091338 A1 A' (1) + 175 109 1.7089284822 46.5023081331 E A' (1) + 176 216 1.7089284824 46.5023081388 E A'' (2) + 177 110 1.7235121709 46.8991504776 E A' (1) + 178 217 1.7235121710 46.8991504795 E A'' (2) + 179 111 1.7672123849 48.0882937552 E A' (1) + 180 218 1.7672123849 48.0882937553 E A'' (2) + 181 112 1.8454858656 50.2182234477 E A' (1) + 182 219 1.8454858663 50.2182234660 E A'' (2) + 183 113 1.8568017318 50.5261438207 E A' (1) + 184 220 1.8568017319 50.5261438255 E A'' (2) + 185 114 1.8731787495 50.9717851307 A1 A' (1) + 186 221 1.8759317477 51.0466980189 A2 A'' (2) + 187 115 1.9096892959 51.9652876068 A1 A' (1) + 188 222 1.9449235948 52.9240616228 E A'' (2) + 189 116 1.9449235948 52.9240616229 E A' (1) + 190 117 1.9517373870 53.1094743327 E A' (1) + 191 223 1.9517373871 53.1094743366 E A'' (2) + 192 118 2.0994413276 57.1287028907 E A' (1) + 193 224 2.0994413288 57.1287029226 E A'' (2) + 194 119 2.1239834438 57.7965278235 A1 A' (1) + 195 120 2.1793891379 59.3041934084 A1 A' (1) + 196 121 2.2261234090 60.5758975788 E A' (1) + 197 225 2.2261234091 60.5758975812 E A'' (2) + 198 122 2.2844333663 62.1625921820 A1 A' (1) + 199 123 2.3586486568 64.1820929072 E A' (1) + 200 226 2.3586486568 64.1820929073 E A'' (2) + 201 124 2.4743678939 67.3309734337 A1 A' (1) + 202 227 2.6173396911 71.2214338219 A2 A'' (2) + 203 125 2.6806501345 72.9441985724 E A' (1) + 204 228 2.6806501349 72.9441985821 E A'' (2) + 205 126 2.7676038499 75.3103294601 E A' (1) + 206 229 2.7676038500 75.3103294619 E A'' (2) + 207 127 2.8576769831 77.7613440201 A1 A' (1) + 208 128 2.9995306028 81.6213772530 A1 A' (1) + 209 129 3.0842825492 83.9275949597 E A' (1) + 210 230 3.0842825492 83.9275949602 E A'' (2) + 211 130 3.1256336132 85.0528146164 A1 A' (1) + 212 131 3.2007939704 87.0980319128 A1 A' (1) + 213 231 3.5924260259 97.7548819268 A2 A'' (2) + 214 132 3.5997096233 97.9530786878 E A' (1) + 215 232 3.5997096233 97.9530786884 E A'' (2) + 216 133 3.6351335081 98.9170115991 E A' (1) + 217 233 3.6351335081 98.9170115997 E A'' (2) + 218 134 3.6384061626 99.0060650549 A1 A' (1) + 219 135 3.6472353829 99.2463203531 E A' (1) + 220 234 3.6472353829 99.2463203551 E A'' (2) + 221 136 3.6612805656 99.6285092056 E A' (1) + 222 235 3.6612805656 99.6285092057 E A'' (2) + 223 137 3.6707809859 99.8870287849 A1 A' (1) + 224 138 3.7500688275 102.0445606425 A1 A' (1) + 225 139 3.7573626467 102.2430355521 E A' (1) + 226 236 3.7573626467 102.2430355527 E A'' (2) + 227 140 3.7743287323 102.7047062135 E A' (1) + 228 237 3.7743287324 102.7047062145 E A'' (2) + 229 238 3.8010138562 103.4308453506 E A'' (2) + 230 141 3.8010138562 103.4308453508 E A' (1) + 231 239 3.8289071310 104.1898599444 A2 A'' (2) + 232 142 4.0766359981 110.9309051269 A1 A' (1) + 233 143 4.1295714670 112.3713524656 E A' (1) + 234 240 4.1295714670 112.3713524658 E A'' (2) + 235 144 4.1678657632 113.4133932417 A1 A' (1) + 236 145 4.2201693004 114.8366448467 A1 A' (1) + 237 146 4.2701638264 116.1970650606 E A' (1) + 238 241 4.2701638264 116.1970650614 E A'' (2) + 239 147 4.5072807404 122.6493443179 E A' (1) + 240 242 4.5072807404 122.6493443197 E A'' (2) + 241 148 4.6315452510 126.0307535586 A1 A' (1) + 242 243 4.6733308826 127.1677984024 A2 A'' (2) + 243 149 4.8227688768 131.2342129559 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.73/ 3.74 seconds. +--executable xvscf finished with status 0 in 3.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69344102 AO integrals were read. + 72412997 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48070034 AO integrals were read. + 49894434 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94287643 AO integrals were read. + 98087267 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3618984 1 123 1.7235122 1 + 2 -31.9322423 1 124 1.7672124 1 + 3 -27.4181462 1 125 1.8454859 1 + 4 -27.4081093 1 126 1.8568017 1 + 5 -20.6754293 1 127 1.8731787 1 + 6 -20.6725884 1 128 1.9096893 1 + 7 -20.6725880 1 129 1.9449236 1 + 8 -11.4013286 1 130 1.9517374 1 + 9 -11.4008509 1 131 2.0994413 1 + 10 -11.4008474 1 132 2.1239834 1 + 11 -4.1243544 1 133 2.1793891 1 + 12 -2.7133302 1 134 2.2261234 1 + 13 -2.7014169 1 135 2.2844334 1 + 14 -1.5073793 1 136 2.3586487 1 + 15 -1.5054252 1 137 2.4743679 1 + 16 -1.5053515 1 138 2.6806501 1 + 17 -0.8435650 1 139 2.7676038 1 + 18 -0.8100614 1 140 2.8576770 1 + 19 -0.8061446 1 141 2.9995306 1 + 20 -0.7073051 1 142 3.0842825 1 + 21 -0.6590297 1 143 3.1256336 1 + 22 -0.6442071 1 144 3.2007940 1 + 23 -0.6394252 1 145 3.5997096 1 + 24 -0.6332455 1 146 3.6351335 1 + 25 -0.6188502 1 147 3.6384062 1 + 26 -0.6029823 1 148 3.6472354 1 + 27 -0.4958148 1 149 3.6612806 1 + 28 -0.3393709 1 150 3.6707810 1 + 29 -27.4081093 2 151 3.7500688 1 + 30 -20.6725884 2 152 3.7573626 1 + 31 -11.4008474 2 153 3.7743287 1 + 32 -2.7014169 2 154 3.8010139 1 + 33 -1.5054252 2 155 4.0766360 1 + 34 -0.8100614 2 156 4.1295715 1 + 35 -0.6590297 2 157 4.1678658 1 + 36 -0.6442071 2 158 4.2201693 1 + 37 -0.6346282 2 159 4.2701638 1 + 38 -0.6332455 2 160 4.5072807 1 + 39 -0.6188502 2 161 4.6315453 1 + 40 -0.4958148 2 162 4.8227689 1 + 41 -0.3393709 2 163 0.0308101 2 + 42 0.0086523 1 164 0.0817501 2 + 43 0.0269500 1 165 0.0859602 2 + 44 0.0308101 1 166 0.1098205 2 + 45 0.0373424 1 167 0.1176375 2 + 46 0.0817501 1 168 0.1277229 2 + 47 0.0818609 1 169 0.1406747 2 + 48 0.0859602 1 170 0.1434299 2 + 49 0.0939039 1 171 0.1525501 2 + 50 0.1098205 1 172 0.1547505 2 + 51 0.1176375 1 173 0.1732851 2 + 52 0.1224869 1 174 0.1822226 2 + 53 0.1374704 1 175 0.2320996 2 + 54 0.1406747 1 176 0.2543028 2 + 55 0.1434299 1 177 0.3005812 2 + 56 0.1447368 1 178 0.3218727 2 + 57 0.1547505 1 179 0.3565960 2 + 58 0.1732851 1 180 0.3602221 2 + 59 0.1822226 1 181 0.3794479 2 + 60 0.2092992 1 182 0.3857807 2 + 61 0.2320996 1 183 0.4532051 2 + 62 0.2374866 1 184 0.4883186 2 + 63 0.2519221 1 185 0.4951444 2 + 64 0.2543028 1 186 0.5129254 2 + 65 0.2715662 1 187 0.5524491 2 + 66 0.3005812 1 188 0.6017306 2 + 67 0.3053107 1 189 0.6127242 2 + 68 0.3218727 1 190 0.6675549 2 + 69 0.3286024 1 191 0.6800259 2 + 70 0.3414306 1 192 0.7290890 2 + 71 0.3602221 1 193 0.7476296 2 + 72 0.3794479 1 194 0.8356444 2 + 73 0.3797914 1 195 0.9143453 2 + 74 0.3857807 1 196 0.9380025 2 + 75 0.4174483 1 197 1.0089644 2 + 76 0.4532051 1 198 1.0223321 2 + 77 0.4604305 1 199 1.0771090 2 + 78 0.4883186 1 200 1.1252904 2 + 79 0.5129254 1 201 1.1623716 2 + 80 0.5130803 1 202 1.1847335 2 + 81 0.5524491 1 203 1.1956705 2 + 82 0.6017306 1 204 1.2022756 2 + 83 0.6090262 1 205 1.2492305 2 + 84 0.6127242 1 206 1.2832263 2 + 85 0.6474950 1 207 1.3175033 2 + 86 0.6675549 1 208 1.3472852 2 + 87 0.6745022 1 209 1.4296313 2 + 88 0.7290890 1 210 1.4477481 2 + 89 0.7407074 1 211 1.5227057 2 + 90 0.7476296 1 212 1.5547184 2 + 91 0.7993008 1 213 1.5754992 2 + 92 0.8356444 1 214 1.6537270 2 + 93 0.8930359 1 215 1.6624655 2 + 94 0.9060657 1 216 1.7089285 2 + 95 0.9143453 1 217 1.7235122 2 + 96 0.9380025 1 218 1.7672124 2 + 97 1.0089644 1 219 1.8454859 2 + 98 1.0168692 1 220 1.8568017 2 + 99 1.0444540 1 221 1.8759317 2 + 100 1.0771090 1 222 1.9449236 2 + 101 1.1308921 1 223 1.9517374 2 + 102 1.1623716 1 224 2.0994413 2 + 103 1.1847335 1 225 2.2261234 2 + 104 1.1860290 1 226 2.3586487 2 + 105 1.2022756 1 227 2.6173397 2 + 106 1.2492305 1 228 2.6806501 2 + 107 1.2694412 1 229 2.7676039 2 + 108 1.2832263 1 230 3.0842825 2 + 109 1.3175033 1 231 3.5924260 2 + 110 1.3465304 1 232 3.5997096 2 + 111 1.3472852 1 233 3.6351335 2 + 112 1.4237199 1 234 3.6472354 2 + 113 1.4296313 1 235 3.6612806 2 + 114 1.4477481 1 236 3.7573626 2 + 115 1.4741925 1 237 3.7743287 2 + 116 1.4854663 1 238 3.8010139 2 + 117 1.5227057 1 239 3.8289071 2 + 118 1.5754992 1 240 4.1295715 2 + 119 1.6399083 1 241 4.2701638 2 + 120 1.6624655 1 242 4.5072807 2 + 121 1.6624994 1 243 4.6733309 2 + 122 1.7089285 1 +------------------------------------------------------------------------ + -261.36189840272550 -31.932242311745622 -27.418146172083475 -27.408109275866469 -20.675429327123123 -20.672588362470620 -20.672588037606534 -11.401328591726957 -11.400850911431027 -11.400847414009130 -4.1243544309128941 -2.7133302349413384 -2.7014168739644968 -1.5073793376930928 -1.5054251566614025 -1.5053514730988127 -0.84356500091476994 -0.81006143682847431 -0.80614462664654063 -0.70730509958702392 -0.65902970682709838 -0.64420712069493469 -0.63942520360531041 -0.63324548302275807 -0.61885020325692408 -0.60298228376223106 -0.49581478088241310 -0.33937088711655899 -27.408109275840122 -20.672588362508598 -11.400847414050698 -2.7014168739501656 -1.5054251566962056 -0.81006143685716259 -0.65902970684369355 -0.64420712067061947 -0.63462824718805344 -0.63324548302531436 -0.61885020327354223 -0.49581478078438490 -0.33937088690562511 8.6522728478458429E-003 2.6950046360040922E-002 3.0810142255036602E-002 3.7342363183020991E-002 8.1750141925817796E-002 8.1860940322674408E-002 8.5960220302720991E-002 9.3903940794595783E-002 0.10982047656703904 0.11763751576967400 0.12248685486665885 0.13747043378664384 0.14067473987625323 0.14342986690155107 0.14473683459063710 0.15475049458207146 0.17328506512919720 0.18222262083216234 0.20929924041130493 0.23209955619406680 0.23748664342351300 0.25192212517908597 0.25430283258625308 0.27156622417895721 0.30058118634812642 0.30531068061773370 0.32187273002953176 0.32860235063471682 0.34143055373177378 0.36022205093890436 0.37944792212823508 0.37979142221138057 0.38578066652708198 0.41744827880076318 0.45320508292771366 0.46043048428413208 0.48831856494557629 0.51292537717030118 0.51308028973538622 0.55244906466186572 0.60173056418042392 0.60902618620777238 0.61272424543897974 0.64749501825627376 0.66755485782834634 0.67450224730195818 0.72908898233714781 0.74070742589778593 0.74762958550948444 0.79930083825899856 0.83564444866554310 0.89303585104299943 0.90606569751887711 0.91434526698281926 0.93800249581713724 1.0089644270510969 1.0168691980437097 1.0444539763296126 1.0771089996118781 1.1308920740455222 1.1623715704099467 1.1847335268148640 1.1860290355366059 1.2022755898241857 1.2492305128902461 1.2694412325817315 1.2832262889638488 1.3175032743238784 1.3465303641758355 1.3472852243140667 1.4237199129606206 1.4296313027438938 1.4477480633421034 1.4741924614898714 1.4854662826671468 1.5227057419190115 1.5754991712888369 1.6399082841829844 1.6624654861032000 1.6624994205095425 1.7089284822301007 1.7235121709236298 1.7672123849166557 1.8454858655830559 1.8568017317615870 1.8731787495483692 1.9096892959454910 1.9449235948412240 1.9517373869618526 2.0994413275830204 2.1239834437620964 2.1793891378696242 2.2261234090290256 2.2844333662938374 2.3586486568394358 2.4743678939061180 2.6806501345462812 2.7676038499409437 2.8576769830873396 2.9995306028071496 3.0842825491796027 3.1256336131903129 3.2007939703923771 3.5997096232818109 3.6351335081008718 3.6384061625803490 3.6472353828629918 3.6612805656019769 3.6707809859047340 3.7500688275356970 3.7573626466952095 3.7743287323459511 3.8010138562361191 4.0766359981146714 4.1295714669752259 4.1678657631827818 4.2201693004213574 4.2701638263875381 4.5072807403811419 4.6315452509692223 4.8227688767894747 3.0810142257873464E-002 8.1750141885613900E-002 8.5960220303337803E-002 0.10982047659610579 0.11763751578312726 0.12772286892768792 0.14067473990068269 0.14342986691430676 0.15255005807638847 0.15475049456901041 0.17328506509528624 0.18222262056848099 0.23209955608825147 0.25430283243378493 0.30058118634857278 0.32187272999854738 0.35659598162152401 0.36022205094519977 0.37944792206129241 0.38578066642801079 0.45320508294454492 0.48831856481799873 0.49514443428326843 0.51292537712688679 0.55244906467925303 0.60173056419745352 0.61272424551026561 0.66755485775554380 0.68002590450954681 0.72908898232691599 0.74762958552012271 0.83564444885866818 0.91434526699599439 0.93800249580108119 1.0089644272228004 1.0223321097847591 1.0771089997615786 1.1252904445134146 1.1623715704218565 1.1847335268063481 1.1956705283677813 1.2022755899417086 1.2492305129102739 1.2832262890843145 1.3175032743003166 1.3472852243102236 1.4296313030510936 1.4477480633275193 1.5227057419463241 1.5547183610437652 1.5754991721377014 1.6537269744797156 1.6624654862025749 1.7089284824375430 1.7235121709935977 1.7672123849205110 1.8454858662556113 1.8568017319377765 1.8759317476993671 1.9449235948372416 1.9517373871056347 2.0994413287580675 2.2261234091166218 2.3586486568442937 2.6173396910767894 2.6806501349021312 2.7676038500102642 3.0842825492006125 3.5924260258954352 3.5997096233026373 3.6351335081219687 3.6472353829341864 3.6612805656075667 3.7573626467172847 3.7743287323820085 3.8010138562309610 3.8289071309923535 4.1295714669851566 4.2701638264170327 4.5072807404451325 4.6733308826324924 + @CHECKOUT-I, Total execution time (CPU/WALL): 913.44/ 191.00 seconds. +--executable xvtran finished with status 0 in 191.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306337 + PPPH 85171471 + PPHH 17239820 + PHPH 8884156 + PHHH 3602952 + HHHH 189962 + + TOTAL 220394698 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.94/ 28.34 seconds. +--executable xintprc finished with status 0 in 28.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.69/ 6.70 seconds. +--executable xfillfc finished with status 0 in 6.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00100 2.00100 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96259 1.96259 1.96258 + 1.96125 1.95082 1.93923 1.93923 1.93842 1.93842 1.93632 1.93553 + 1.93553 1.93109 1.92986 1.92986 1.91394 1.90353 1.90353 1.87211 + 1.87211 0.12291 0.12291 0.10355 0.10355 0.08802 0.08002 0.07091 + 0.06838 0.06838 0.02829 0.02671 0.02671 0.02444 0.02384 0.02384 + 0.02142 0.01813 0.01813 0.01313 0.01299 0.01299 0.01254 0.01239 + 0.01051 0.01011 0.01011 0.00935 0.00935 0.00906 0.00906 0.00893 + 0.00875 0.00875 0.00843 0.00834 0.00834 0.00768 0.00768 0.00764 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00619 + 0.00619 0.00570 0.00570 0.00523 0.00519 0.00519 0.00473 0.00427 + 0.00427 0.00407 0.00379 0.00379 0.00330 0.00330 0.00320 0.00298 + 0.00298 0.00289 0.00271 0.00259 0.00259 0.00243 0.00232 0.00232 + 0.00211 0.00211 0.00210 0.00206 0.00206 0.00172 0.00159 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00104 0.00102 0.00100 0.00094 0.00094 0.00086 + 0.00086 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00053 0.00053 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 991.82/ 139.15 seconds. +--executable xdens finished with status 0 in 139.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.33/ 41.08 seconds. +--executable xanti finished with status 0 in 41.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1076.02/ 35.84 seconds. +--executable xbcktrn finished with status 0 in 35.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3379744638 + FE#1 y -0.0000000000 + C #2 x 1.3564156668 + C #2 y 0.0000000000 + C #3 x 0.0870627472 + C #3 y 1.4898915737 + C #3 z -2.5805679036 + C #4 x 0.0435313737 + C #4 y -1.4898915737 + O #5 x -1.7020026706 + O #5 y 0.0000000000 + O #6 x -0.0819877205 + O #6 y -1.7188930477 + O #6 z 2.9772100915 + O #7 x -0.0409938603 + O #7 y 1.7188930477 + + + FE#1 0.3379744638 -0.0000000000 0.0000000000 + C #2 1.3564156668 0.0000000000 0.0000000000 + C #3 1 0.0435313736 0.7449457868 -1.2902839518 + C #3 2 0.0435313736 0.7449457868 1.2902839518 + C #4 0.0435313737 -1.4898915737 0.0000000000 + O #5 -1.7020026706 0.0000000000 0.0000000000 + O #6 1 -0.0409938603 -0.8594465239 1.4886050457 + O #6 2 -0.0409938603 -0.8594465239 -1.4886050457 + O #7 -0.0409938603 1.7188930477 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -38.9780352506 + FE#1 y 0.0000000036 + C #2 x 0.1375904252 + C #2 y -0.0000000071 + C #3 x -9.3178048052 + C #3 y -1.0648021776 + C #3 z 1.8442914893 + C #4 x -4.6589024055 + C #4 y 1.0648021794 + O #5 x 58.1383019039 + O #5 y 0.0000000008 + O #6 x -3.5474332458 + O #6 y 55.2542189814 + O #6 z -95.7031146108 + O #7 x -1.7737166220 + O #7 y -55.2542189805 + + + FE#1 -38.9780352506 0.0000000036 0.0000000000 + C #2 0.1375904252 -0.0000000071 0.0000000000 + C #3 1 -4.6589024026 -0.5324010888 0.9221457447 + C #3 2 -4.6589024026 -0.5324010888 -0.9221457447 + C #4 -4.6589024055 1.0648021794 0.0000000000 + O #5 58.1383019039 0.0000000008 0.0000000000 + O #6 1 -1.7737166229 27.6271094907 -47.8515573054 + O #6 2 -1.7737166229 27.6271094907 47.8515573054 + O #7 -1.7737166220 -55.2542189805 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1304151631 + FE#1 y -0.0000000003 + C #2 x 1.0366940573 + C #2 y 0.0000000002 + C #3 x -0.0234681853 + C #3 y 1.0046354238 + C #3 z -1.7400795975 + C #4 x -0.0117340925 + C #4 y -1.0046354237 + O #5 x -0.8060807241 + O #5 y -0.0000000000 + O #6 x -0.0433305949 + O #6 y -0.8019531650 + O #6 z 1.3890236271 + O #7 x -0.0216652975 + O #7 y 0.8019531649 + + + FE#1 -0.1304151631 -0.0000000003 0.0000000000 + C #2 1.0366940573 0.0000000002 0.0000000000 + C #3 1 -0.0117340926 0.5023177119 -0.8700397987 + C #3 2 -0.0117340926 0.5023177119 0.8700397987 + C #4 -0.0117340925 -1.0046354237 0.0000000000 + O #5 -0.8060807241 -0.0000000000 0.0000000000 + O #6 1 -0.0216652974 -0.4009765825 0.6945118135 + O #6 2 -0.0216652974 -0.4009765825 -0.6945118135 + O #7 -0.0216652975 0.8019531649 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.99034257 -5.05894708 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.72 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.0665718348 + FE#1 y -0.0000000033 + C #2 x 6.4675726661 + C #2 y 0.0000000069 + C #3 x 4.1401806979 + C #3 y 5.9515223815 + C #3 z -10.3083391644 + C #4 x 2.0700903516 + C #4 y -5.9515223834 + O #5 x -33.9882935000 + O #5 y -0.0000000008 + O #6 x 1.4959186335 + O #6 y -32.1164728749 + O #6 z 55.6273627817 + O #7 x 0.7479593160 + O #7 y 32.1164728741 + + + FE#1 19.0665718348 -0.0000000033 0.0000000000 + C #2 6.4675726661 0.0000000069 0.0000000000 + C #3 1 2.0700903490 2.9757611908 -5.1541695822 + C #3 2 2.0700903490 2.9757611908 5.1541695822 + C #4 2.0700903516 -5.9515223834 0.0000000000 + O #5 -33.9882935000 -0.0000000008 0.0000000000 + O #6 1 0.7479593168 -16.0582364375 27.8136813908 + O #6 2 0.7479593168 -16.0582364375 -27.8136813908 + O #7 0.7479593160 32.1164728741 0.0000000000 + + + Evaluation of 2e integral derivatives required 2079.86 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0012512689 + FE#1 y 0.0000000000 + C #2 x 0.0007751086 + C #2 y 0.0000000000 + C #3 x -0.0004192065 + C #3 y 0.0010904464 + C #3 z -0.0018887086 + C #4 x -0.0002096033 + C #4 y -0.0010904464 + O #5 x 0.0012193390 + O #5 y -0.0000000000 + O #6 x -0.0000762459 + O #6 y 0.0000577301 + O #6 z -0.0000999914 + O #7 x -0.0000381229 + O #7 y -0.0000577301 + + + FE#1 -0.0012512689 0.0000000000 0.0000000000 + C #2 0.0007751086 0.0000000000 0.0000000000 + C #3 1 -0.0002096033 0.0005452232 -0.0009443543 + C #3 2 -0.0002096033 0.0005452232 0.0009443543 + C #4 -0.0002096033 -0.0010904464 0.0000000000 + O #5 0.0012193390 -0.0000000000 0.0000000000 + O #6 1 -0.0000381229 0.0000288650 -0.0000499957 + O #6 2 -0.0000381229 0.0000288650 0.0000499957 + O #7 -0.0000381229 -0.0000577301 0.0000000000 + + + Molecular gradient norm 0.314E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.54272812 -1.37947753 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2083.55/ 177.68 seconds. +--executable xvdint finished with status 0 in 177.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + -0.001251268881415 0.000000000017267 0.000000000000000 + 0.000775108560380 0.000000000003593 0.000000000000000 + -0.000209603255765 0.000545223185832 -0.000944354290249 + -0.000209603255765 0.000545223185832 0.000944354290249 + -0.000209603301700 -0.001090446392385 0.000000000000000 + 0.001219338965084 -0.000000000001590 0.000000000000000 + -0.000038122948222 0.000028865040995 -0.000049995706382 + -0.000038122948222 0.000028865040995 0.000049995706382 + -0.000038122934512 -0.000057730080327 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .15763E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.330376467160050 0.000775108560395 + [rFeCE] 3.488760346961348 0.001095602541316 + [aCAxC] 1.597214242312643 0.000472882704670 + [rFeCE] 3.488760346961348 0.001095602541316 + [aCAxC] 1.597214242312643 0.000472882704670 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.488760346961348 0.001095602541316 + [aCAxC] 1.597214242312643 0.000472882704670 + [dnC ] -2.094395102393196 -0.000000000028483 + [rFeOA] 5.530047317996187 0.001219338965100 + [aCAxC] 1.597214242312643 0.000472882704670 + [d0 ] 0.000000000000000 0.000000000002310 + [rFeOE] 5.680533900654431 0.000058020420104 + [aCAxO] 1.578456854877943 0.000214040168531 + [d0 ] 0.000000000000000 0.000000000002310 + [rFeOE] 5.680533900654431 0.000058020420104 + [aCAxO] 1.578456854877943 0.000214040168531 + [d0 ] 0.000000000000000 0.000000000002310 + [rFeOE] 5.680533900654431 0.000058020420104 + [aCAxO] 1.578456854877943 0.000214040168531 + [d0 ] -0.000000000000000 0.000000000002310 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 0.000000 + aCAxC 0.000000 0.000000 0.250000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 0.000000 0.000000 0.000000 0.000000 + + aCAxO + rFeCA 0.000000 + rFeCE 0.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.000000 0.000000 1.000000 0.000000 0.000000 + rFeCE 0.000000 0.000000 0.000000 0.000000 0.000000 + aCAxC 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 1.000000 0.000000 0.000000 0.000000 + + 6 + rFeCA 0.000000 + rFeCE 1.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + 0.00095 0.00037 0.00078 0.00122 0.00010 0.00190 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00276. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0007751086 -0.0004101698 1.7623593215 1.7619491517 + rFeCE 0.0010956025 -0.0005797679 1.8461724608 1.8455926929 + aCAxC 0.0004728827 -0.1083767327 91.5136350627 91.4052583300 + rFeOA 0.0012193390 -0.0006452464 2.9263750015 2.9257297551 + rFeOE 0.0000580204 -0.0000307031 3.0060090712 3.0059783681 + aCAxO 0.0002140402 -0.0490543932 90.4389159280 90.3898615348 +-------------------------------------------------------------------------- + Minimum force: 0.000058020 / RMS force: 0.000770360 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303131988 0.0394882446 0.0394882446 + Rotational constants (in MHz): + 908.7669651010 1183.8279578095 1183.8279578095 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.73522214 0.00000000 -0.00000000 + C 6 2.59437922 0.00000000 -0.00000000 + C 6 -0.82075337 1.74330790 -3.01949786 + C 6 -0.82075337 -3.48661581 0.00000000 + C 6 -0.82075337 1.74330790 3.01949786 + O 8 4.79360584 0.00000000 -0.00000000 + O 8 -0.77387388 2.84017219 -4.91932253 + O 8 -0.77387388 -5.68034438 0.00000000 + O 8 -0.77387388 2.84017219 4.91932253 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76195 0.00000 + C [ 3] 1.84559 2.58267 0.00000 + C [ 4] 1.84559 2.58267 3.19570 0.00000 + C [ 5] 1.84559 2.58267 3.19570 3.19570 0.00000 + O [ 6] 2.92573 1.16378 3.49728 3.49728 3.49728 + O [ 7] 3.00598 3.49463 1.16114 4.24102 4.24102 + O [ 8] 3.00598 3.49463 4.24102 1.16114 4.24102 + O [ 9] 3.00598 3.49463 4.24102 4.24102 1.16114 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.20898 0.00000 + O [ 8] 4.20898 5.20639 0.00000 + O [ 9] 4.20898 5.20639 5.20639 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303131988 0.0394882446 0.0394882446 + Rotational constants (in MHz): + 908.7669651010 1183.8279578095 1183.8279578095 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.60/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.735222136342536 0.000000000000000 -0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 579.1594429218 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.10/ 0.10 SECONDS. + @TWOEL-I, 69342265 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94283371 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48068686 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211694322. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1324.23/ 58.95 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1325.56/ 59.16 seconds. +--executable xvmol finished with status 0 in 59.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.92/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.240718779962890 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.242475325973146 0.2825558411D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243354103442243 0.1519214110D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243793727485581 0.9145687926D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.244013646381291 0.6668450239D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.244123652218832 0.2706559986D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.244178670134488 0.2324470292D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.244206187449208 0.1471040090D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.244233717219458 0.9503939835D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.244233717928410 0.4595172252D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.244233718091209 0.2541487805D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.244233718103942 0.4802839687D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.244233718155328 0.7099874926D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.244233718128953 0.2733716175D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.244233718122587 0.6847840236D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.244233718128953 0.6265844699D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.244233718144869 0.4435193389D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.244233718141686 0.2972789877D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.244233718128953 0.1077481529D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.244233718153964 0.9560348116D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.244233718112127 0.3076263388D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.244233718137139 0.2727930171D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.244233718138503 0.2982045555D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.244233718141686 0.1356404003D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.244233718134410 0.1150165629D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.244233718134410 0.1097139002D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.244233718148962 0.9963399217D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.244233718143050 0.1019147766D-07 + current occupation vector + 28 13 + 28 13 + 28 -1713.244233718114401 0.6585258117D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.244233718130317 0.8101485482D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.244233718119403 0.1845737119D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.244233718125315 0.1244827130D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.244233718133955 0.2775907282D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.244233718144415 0.1557859841D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000583 + E(SCF)= -1713.244233718143050 0.9762957109D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3621695742 -7112.0262025403 A1 A' (1) + 2 2 -31.9325457271 -868.9287447191 A1 A' (1) + 3 3 -27.4184185250 -746.0930987057 A1 A' (1) + 4 4 -27.4084230050 -745.8211067790 E A' (1) + 5 150 -27.4084230050 -745.8211067790 E A'' (2) + 6 5 -20.6755543673 -562.6104368967 A1 A' (1) + 7 151 -20.6725438585 -562.5285167877 A'' (2) + 8 6 -20.6725438585 -562.5285167875 A' (1) + 9 7 -20.6725435281 -562.5285077963 A' (1) + 10 8 -11.4014116116 -310.2481826642 A1 A' (1) + 11 9 -11.4009864871 -310.2366144378 A' (1) + 12 152 -11.4009829785 -310.2365189652 A'' (2) + 13 10 -11.4009829785 -310.2365189650 A' (1) + 14 11 -4.1246505579 -112.2374477217 A1 A' (1) + 15 12 -2.7136139934 -73.8411907735 A1 A' (1) + 16 13 -2.7017246051 -73.5176640703 E A' (1) + 17 153 -2.7017246051 -73.5176640703 E A'' (2) + 18 14 -1.5076230098 -41.0245077421 A1 A' (1) + 19 154 -1.5050697693 -40.9550305365 E A'' (2) + 20 15 -1.5050697693 -40.9550305363 E A' (1) + 21 16 -1.5050585506 -40.9547252596 A1 A' (1) + 22 17 -0.8438539972 -22.9624346519 A1 A' (1) + 23 155 -0.8100439732 -22.0424171243 E A'' (2) + 24 18 -0.8100439731 -22.0424171242 E A' (1) + 25 19 -0.8061555075 -21.9366065955 A1 A' (1) + 26 20 -0.7075288058 -19.2528376023 A1 A' (1) + 27 156 -0.6593392959 -17.9415343716 E A'' (2) + 28 21 -0.6593392959 -17.9415343715 E A' (1) + 29 22 -0.6440644151 -17.5258837331 E A' (1) + 30 157 -0.6440644151 -17.5258837330 E A'' (2) + 31 23 -0.6393617686 -17.3979182174 A1 A' (1) + 32 158 -0.6344184660 -17.2634041156 A2 A'' (2) + 33 159 -0.6331551081 -17.2290263992 E A'' (2) + 34 24 -0.6331551081 -17.2290263991 E A' (1) + 35 160 -0.6187882265 -16.8380836757 E A'' (2) + 36 25 -0.6187882265 -16.8380836756 E A' (1) + 37 26 -0.6027617712 -16.4019816551 A1 A' (1) + 38 27 -0.4960177942 -13.4973303718 E A' (1) + 39 161 -0.4960177942 -13.4973303716 E A'' (2) + 40 28 -0.3396072498 -9.2411830794 E A' (1) + 41 162 -0.3396072497 -9.2411830784 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0086201254 0.2345655361 A1 A' (1) + 43 30 0.0269350038 0.7329387153 A1 A' (1) + 44 31 0.0308022908 0.8381729446 E A' (1) + 45 163 0.0308022908 0.8381729446 E A'' (2) + 46 32 0.0373178484 1.0154702801 A1 A' (1) + 47 164 0.0817363602 2.2241594356 E A'' (2) + 48 33 0.0817363603 2.2241594388 E A' (1) + 49 34 0.0818325828 2.2267777860 A1 A' (1) + 50 165 0.0859909551 2.3399328478 E A'' (2) + 51 35 0.0859909551 2.3399328484 E A' (1) + 52 36 0.0938629472 2.5541406425 A1 A' (1) + 53 166 0.1097888846 2.9875074316 E A'' (2) + 54 37 0.1097888846 2.9875074316 E A' (1) + 55 167 0.1174242334 3.1952758358 E A'' (2) + 56 38 0.1174242334 3.1952758367 E A' (1) + 57 39 0.1224413705 3.3317990777 A1 A' (1) + 58 168 0.1275033881 3.4695435788 A2 A'' (2) + 59 40 0.1374724335 3.7408150936 A1 A' (1) + 60 169 0.1407399791 3.8297295304 E A'' (2) + 61 41 0.1407399791 3.8297295319 E A' (1) + 62 170 0.1433785849 3.9015296448 E A'' (2) + 63 42 0.1433785849 3.9015296451 E A' (1) + 64 43 0.1447351004 3.9384423082 A1 A' (1) + 65 171 0.1525787170 4.1518779679 A2 A'' (2) + 66 172 0.1548342601 4.2132544157 E A'' (2) + 67 44 0.1548342601 4.2132544161 E A' (1) + 68 173 0.1734107142 4.7187454299 E A'' (2) + 69 45 0.1734107142 4.7187454302 E A' (1) + 70 174 0.1821361821 4.9561774832 E A'' (2) + 71 46 0.1821361824 4.9561774891 E A' (1) + 72 47 0.2091970682 5.6925416299 A1 A' (1) + 73 175 0.2320281063 6.3138057597 E A'' (2) + 74 48 0.2320281065 6.3138057669 E A' (1) + 75 49 0.2371623611 6.4535159364 A1 A' (1) + 76 50 0.2520026655 6.8573411483 A1 A' (1) + 77 176 0.2543533136 6.9213055347 E A'' (2) + 78 51 0.2543533140 6.9213055471 E A' (1) + 79 52 0.2716353881 7.3915746911 A1 A' (1) + 80 177 0.3006997484 8.1824561408 E A'' (2) + 81 53 0.3006997484 8.1824561427 E A' (1) + 82 54 0.3051225512 8.3028067250 A1 A' (1) + 83 178 0.3218297972 8.7574340013 E A'' (2) + 84 55 0.3218297972 8.7574340018 E A' (1) + 85 56 0.3285577886 8.9405119555 A1 A' (1) + 86 57 0.3414577123 9.2915367240 A1 A' (1) + 87 179 0.3566577233 9.7051500523 A2 A'' (2) + 88 180 0.3601799516 9.8009947572 E A'' (2) + 89 58 0.3601799517 9.8009947574 E A' (1) + 90 181 0.3798001392 10.3348872033 E A'' (2) + 91 59 0.3798001392 10.3348872043 E A' (1) + 92 60 0.3798236545 10.3355270859 A1 A' (1) + 93 182 0.3853795187 10.4867098368 E A'' (2) + 94 61 0.3853795187 10.4867098384 E A' (1) + 95 62 0.4174860777 11.3603737237 A1 A' (1) + 96 183 0.4531254498 12.3301703420 E A'' (2) + 97 63 0.4531254500 12.3301703470 E A' (1) + 98 64 0.4604017474 12.5281684661 A1 A' (1) + 99 184 0.4886171650 13.2959490139 E A'' (2) + 100 65 0.4886171653 13.2959490212 E A' (1) + 101 185 0.4951649910 13.4741244173 A2 A'' (2) + 102 186 0.5124115955 13.9434283847 E A'' (2) + 103 66 0.5124115959 13.9434283938 E A' (1) + 104 67 0.5130408767 13.9605519950 A1 A' (1) + 105 68 0.5524734824 15.0335677475 E A' (1) + 106 187 0.5524734824 15.0335677487 E A'' (2) + 107 188 0.6018518166 16.3772205306 E A'' (2) + 108 69 0.6018518166 16.3772205308 E A' (1) + 109 70 0.6087565124 16.5651068572 A1 A' (1) + 110 71 0.6128245826 16.6758046732 E A' (1) + 111 189 0.6128245826 16.6758046747 E A'' (2) + 112 72 0.6474137762 17.6170244833 A1 A' (1) + 113 190 0.6679265103 18.1752043539 E A'' (2) + 114 73 0.6679265105 18.1752043607 E A' (1) + 115 74 0.6746028522 18.3568768526 A1 A' (1) + 116 191 0.6799806169 18.5032132720 A2 A'' (2) + 117 192 0.7289447144 19.8355940999 E A'' (2) + 118 75 0.7289447144 19.8355941008 E A' (1) + 119 76 0.7405135481 20.1503980695 A1 A' (1) + 120 193 0.7476928687 20.3457573144 E A'' (2) + 121 77 0.7476928687 20.3457573148 E A' (1) + 122 78 0.8001713099 21.7737682981 A1 A' (1) + 123 79 0.8352707072 22.7288714577 E A' (1) + 124 194 0.8352707075 22.7288714649 E A'' (2) + 125 80 0.8928671644 24.2961507366 A1 A' (1) + 126 81 0.9060564867 24.6550504428 A1 A' (1) + 127 82 0.9140891396 24.8736300405 E A' (1) + 128 195 0.9140891397 24.8736300423 E A'' (2) + 129 196 0.9382238454 25.5303687730 E A'' (2) + 130 83 0.9382238454 25.5303687734 E A' (1) + 131 197 1.0089751171 27.4556087524 E A'' (2) + 132 84 1.0089751172 27.4556087560 E A' (1) + 133 85 1.0168434431 27.6697167873 A1 A' (1) + 134 198 1.0224734796 27.8229178687 A2 A'' (2) + 135 86 1.0448790504 28.4326044465 A1 A' (1) + 136 199 1.0770697390 29.3085576152 E A'' (2) + 137 87 1.0770697390 29.3085576155 E A' (1) + 138 200 1.1253289485 30.6217574682 A2 A'' (2) + 139 88 1.1310323904 30.7769560133 A1 A' (1) + 140 201 1.1623248620 31.6284674545 E A'' (2) + 141 89 1.1623248620 31.6284674553 E A' (1) + 142 202 1.1848108099 32.2403412052 E A'' (2) + 143 90 1.1848108099 32.2403412053 E A' (1) + 144 91 1.1857840166 32.2668235063 A1 A' (1) + 145 203 1.1955589953 32.5328141989 A2 A'' (2) + 146 92 1.2025916794 32.7241832606 E A' (1) + 147 204 1.2025916795 32.7241832650 E A'' (2) + 148 205 1.2495865629 34.0029790545 E A'' (2) + 149 93 1.2495865629 34.0029790546 E A' (1) + 150 94 1.2690719327 34.5332029222 A1 A' (1) + 151 206 1.2834116672 34.9234069358 E A'' (2) + 152 95 1.2834116672 34.9234069368 E A' (1) + 153 207 1.3174344194 35.8492130895 E A'' (2) + 154 96 1.3174344194 35.8492130909 E A' (1) + 155 208 1.3466953635 36.6454438592 E A'' (2) + 156 97 1.3466953636 36.6454438609 E A' (1) + 157 98 1.3469330692 36.6519121596 A1 A' (1) + 158 99 1.4222714201 38.7019729111 A1 A' (1) + 159 100 1.4298694667 38.9087262701 E A' (1) + 160 209 1.4298694669 38.9087262751 E A'' (2) + 161 101 1.4478667847 39.3984581904 E A' (1) + 162 210 1.4478667847 39.3984581919 E A'' (2) + 163 102 1.4743745537 40.1197712563 A1 A' (1) + 164 103 1.4854636223 40.4215201523 A1 A' (1) + 165 211 1.5229001436 41.4402196877 E A'' (2) + 166 104 1.5229001436 41.4402196881 E A' (1) + 167 212 1.5551917276 42.3189183604 A2 A'' (2) + 168 105 1.5752575669 42.8649376079 E A' (1) + 169 213 1.5752575672 42.8649376135 E A'' (2) + 170 106 1.6397626337 44.6202097093 A1 A' (1) + 171 214 1.6531266588 44.9838633222 A2 A'' (2) + 172 107 1.6618779064 45.2219968762 A1 A' (1) + 173 108 1.6623846963 45.2357873291 E A' (1) + 174 215 1.6623846964 45.2357873326 E A'' (2) + 175 109 1.7094912162 46.5176209016 E A' (1) + 176 216 1.7094912163 46.5176209070 E A'' (2) + 177 217 1.7246173880 46.9292249627 E A'' (2) + 178 110 1.7246173880 46.9292249628 E A' (1) + 179 218 1.7666215041 48.0722150710 E A'' (2) + 180 111 1.7666215041 48.0722150714 E A' (1) + 181 112 1.8454958331 50.2184946763 E A' (1) + 182 219 1.8454958336 50.2184946917 E A'' (2) + 183 113 1.8572290203 50.5377709317 E A' (1) + 184 220 1.8572290205 50.5377709372 E A'' (2) + 185 114 1.8731960614 50.9722562097 A1 A' (1) + 186 221 1.8758439134 51.0443079261 A2 A'' (2) + 187 115 1.9107579768 51.9943678906 A1 A' (1) + 188 116 1.9448121390 52.9210287551 E A' (1) + 189 222 1.9448121390 52.9210287552 E A'' (2) + 190 223 1.9522766829 53.1241493221 E A'' (2) + 191 117 1.9522766830 53.1241493232 E A' (1) + 192 118 2.0981025487 57.0922728652 E A' (1) + 193 224 2.0981025498 57.0922728940 E A'' (2) + 194 119 2.1251117647 57.8272309962 A1 A' (1) + 195 120 2.1801231372 59.3241665462 A1 A' (1) + 196 121 2.2260419865 60.5736819593 E A' (1) + 197 225 2.2260419866 60.5736819616 E A'' (2) + 198 122 2.2831311091 62.1271559613 A1 A' (1) + 199 123 2.3588213918 64.1867932646 E A' (1) + 200 226 2.3588213918 64.1867932648 E A'' (2) + 201 124 2.4750696301 67.3500686464 A1 A' (1) + 202 227 2.6186428939 71.2568957735 A2 A'' (2) + 203 228 2.6805318352 72.9409794834 E A'' (2) + 204 125 2.6805318353 72.9409794851 E A' (1) + 205 126 2.7688378052 75.3439070890 E A' (1) + 206 229 2.7688378052 75.3439070891 E A'' (2) + 207 127 2.8594441639 77.8094314547 A1 A' (1) + 208 128 2.9997846929 81.6282913947 A1 A' (1) + 209 230 3.0846671941 83.9380616814 E A'' (2) + 210 129 3.0846671943 83.9380616866 E A' (1) + 211 130 3.1257592683 85.0562338648 A1 A' (1) + 212 131 3.2013970106 87.1144414706 A1 A' (1) + 213 231 3.5924849096 97.7564842327 A2 A'' (2) + 214 132 3.5996517639 97.9515042546 E A' (1) + 215 232 3.5996517639 97.9515042550 E A'' (2) + 216 133 3.6354547300 98.9257524922 E A' (1) + 217 233 3.6354547301 98.9257524931 E A'' (2) + 218 134 3.6380695213 98.9969045813 A1 A' (1) + 219 135 3.6476672168 99.2580711521 E A' (1) + 220 234 3.6476672169 99.2580711540 E A'' (2) + 221 136 3.6616305277 99.6380321575 E A' (1) + 222 235 3.6616305277 99.6380321576 E A'' (2) + 223 137 3.6713146140 99.9015495427 A1 A' (1) + 224 138 3.7496712602 102.0337422863 A1 A' (1) + 225 139 3.7573204724 102.2418879324 E A' (1) + 226 236 3.7573204724 102.2418879325 E A'' (2) + 227 140 3.7740334668 102.6966716302 E A' (1) + 228 237 3.7740334669 102.6966716316 E A'' (2) + 229 238 3.8012210916 103.4364845107 E A'' (2) + 230 141 3.8012210916 103.4364845108 E A' (1) + 231 239 3.8291353052 104.1960688800 A2 A'' (2) + 232 142 4.0766167166 110.9303804515 A1 A' (1) + 233 240 4.1291562501 112.3600538406 E A'' (2) + 234 143 4.1291562502 112.3600538421 E A' (1) + 235 144 4.1674433792 113.4018995895 A1 A' (1) + 236 145 4.2202923557 114.8399933507 A1 A' (1) + 237 146 4.2693562968 116.1750910624 E A' (1) + 238 241 4.2693562968 116.1750910629 E A'' (2) + 239 242 4.5076682086 122.6598878632 E A'' (2) + 240 147 4.5076682086 122.6598878653 E A' (1) + 241 148 4.6316238718 126.0328929400 A1 A' (1) + 242 243 4.6737216936 127.1784329091 A2 A'' (2) + 243 149 4.8251973086 131.3002939457 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 124.65/ 63.48 seconds. +--executable xvscf finished with status 0 in 63.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69342265 AO integrals were read. + 51785085 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48068686 AO integrals were read. + 38148943 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94283371 AO integrals were read. + 74914698 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5076230 1 114 2.0981025 1 + 2 -1.5050698 1 115 2.1251118 1 + 3 -1.5050586 1 116 2.1801231 1 + 4 -0.8438540 1 117 2.2260420 1 + 5 -0.8100440 1 118 2.2831311 1 + 6 -0.8061555 1 119 2.3588214 1 + 7 -0.7075288 1 120 2.4750696 1 + 8 -0.6593393 1 121 2.6805318 1 + 9 -0.6440644 1 122 2.7688378 1 + 10 -0.6393618 1 123 2.8594442 1 + 11 -0.6331551 1 124 2.9997847 1 + 12 -0.6187882 1 125 3.0846672 1 + 13 -0.6027618 1 126 3.1257593 1 + 14 -0.4960178 1 127 3.2013970 1 + 15 -0.3396072 1 128 3.5996518 1 + 16 -1.5050698 2 129 3.6354547 1 + 17 -0.8100440 2 130 3.6380695 1 + 18 -0.6593393 2 131 3.6476672 1 + 19 -0.6440644 2 132 3.6616305 1 + 20 -0.6344185 2 133 3.6713146 1 + 21 -0.6331551 2 134 3.7496713 1 + 22 -0.6187882 2 135 3.7573205 1 + 23 -0.4960178 2 136 3.7740335 1 + 24 -0.3396072 2 137 3.8012211 1 + 25 0.0086201 1 138 4.0766167 1 + 26 0.0269350 1 139 4.1291563 1 + 27 0.0308023 1 140 4.1674434 1 + 28 0.0373178 1 141 4.2202924 1 + 29 0.0817364 1 142 4.2693563 1 + 30 0.0818326 1 143 4.5076682 1 + 31 0.0859910 1 144 4.6316239 1 + 32 0.0938629 1 145 4.8251973 1 + 33 0.1097889 1 146 0.0308023 2 + 34 0.1174242 1 147 0.0817364 2 + 35 0.1224414 1 148 0.0859910 2 + 36 0.1374724 1 149 0.1097889 2 + 37 0.1407400 1 150 0.1174242 2 + 38 0.1433786 1 151 0.1275034 2 + 39 0.1447351 1 152 0.1407400 2 + 40 0.1548343 1 153 0.1433786 2 + 41 0.1734107 1 154 0.1525787 2 + 42 0.1821362 1 155 0.1548343 2 + 43 0.2091971 1 156 0.1734107 2 + 44 0.2320281 1 157 0.1821362 2 + 45 0.2371624 1 158 0.2320281 2 + 46 0.2520027 1 159 0.2543533 2 + 47 0.2543533 1 160 0.3006997 2 + 48 0.2716354 1 161 0.3218298 2 + 49 0.3006997 1 162 0.3566577 2 + 50 0.3051226 1 163 0.3601800 2 + 51 0.3218298 1 164 0.3798001 2 + 52 0.3285578 1 165 0.3853795 2 + 53 0.3414577 1 166 0.4531254 2 + 54 0.3601800 1 167 0.4886172 2 + 55 0.3798001 1 168 0.4951650 2 + 56 0.3798237 1 169 0.5124116 2 + 57 0.3853795 1 170 0.5524735 2 + 58 0.4174861 1 171 0.6018518 2 + 59 0.4531254 1 172 0.6128246 2 + 60 0.4604017 1 173 0.6679265 2 + 61 0.4886172 1 174 0.6799806 2 + 62 0.5124116 1 175 0.7289447 2 + 63 0.5130409 1 176 0.7476929 2 + 64 0.5524735 1 177 0.8352707 2 + 65 0.6018518 1 178 0.9140891 2 + 66 0.6087565 1 179 0.9382238 2 + 67 0.6128246 1 180 1.0089751 2 + 68 0.6474138 1 181 1.0224735 2 + 69 0.6679265 1 182 1.0770697 2 + 70 0.6746029 1 183 1.1253289 2 + 71 0.7289447 1 184 1.1623249 2 + 72 0.7405135 1 185 1.1848108 2 + 73 0.7476929 1 186 1.1955590 2 + 74 0.8001713 1 187 1.2025917 2 + 75 0.8352707 1 188 1.2495866 2 + 76 0.8928672 1 189 1.2834117 2 + 77 0.9060565 1 190 1.3174344 2 + 78 0.9140891 1 191 1.3466954 2 + 79 0.9382238 1 192 1.4298695 2 + 80 1.0089751 1 193 1.4478668 2 + 81 1.0168434 1 194 1.5229001 2 + 82 1.0448791 1 195 1.5551917 2 + 83 1.0770697 1 196 1.5752576 2 + 84 1.1310324 1 197 1.6531267 2 + 85 1.1623249 1 198 1.6623847 2 + 86 1.1848108 1 199 1.7094912 2 + 87 1.1857840 1 200 1.7246174 2 + 88 1.2025917 1 201 1.7666215 2 + 89 1.2495866 1 202 1.8454958 2 + 90 1.2690719 1 203 1.8572290 2 + 91 1.2834117 1 204 1.8758439 2 + 92 1.3174344 1 205 1.9448121 2 + 93 1.3466954 1 206 1.9522767 2 + 94 1.3469331 1 207 2.0981025 2 + 95 1.4222714 1 208 2.2260420 2 + 96 1.4298695 1 209 2.3588214 2 + 97 1.4478668 1 210 2.6186429 2 + 98 1.4743746 1 211 2.6805318 2 + 99 1.4854636 1 212 2.7688378 2 + 100 1.5229001 1 213 3.0846672 2 + 101 1.5752576 1 214 3.5924849 2 + 102 1.6397626 1 215 3.5996518 2 + 103 1.6618779 1 216 3.6354547 2 + 104 1.6623847 1 217 3.6476672 2 + 105 1.7094912 1 218 3.6616305 2 + 106 1.7246174 1 219 3.7573205 2 + 107 1.7666215 1 220 3.7740335 2 + 108 1.8454958 1 221 3.8012211 2 + 109 1.8572290 1 222 3.8291353 2 + 110 1.8731961 1 223 4.1291563 2 + 111 1.9107580 1 224 4.2693563 2 + 112 1.9448121 1 225 4.5076682 2 + 113 1.9522767 1 226 4.6737217 2 +------------------------------------------------------------------------ + -1.5076230097933292 -1.5050697693036561 -1.5050585505921357 -0.84385399721800469 -0.81004397314710430 -0.80615550753240595 -0.70752880584331890 -0.65933929590449969 -0.64406441508305701 -0.63936176862486427 -0.63315510813512199 -0.61878822653460264 -0.60276177120318108 -0.49601779422166409 -0.33960724978841483 -1.5050697693111705 -0.81004397315388355 -0.65933929590758755 -0.64406441507729117 -0.63441846604560059 -0.63315510813829778 -0.61878822653769505 -0.49601779421464942 -0.33960724974940232 8.6201253605203750E-003 2.6935003801828859E-002 3.0802290801440042E-002 3.7317848384720367E-002 8.1736360335864830E-002 8.1832582830955930E-002 8.5990955109835440E-002 9.3862947169001690E-002 0.10978888459022358 0.11742423344549002 0.12244137053667248 0.13747243345121019 0.14073997913138439 0.14337858490266769 0.14473510039164092 0.15483426013946958 0.17341071421479148 0.18213618235735729 0.20919706823397824 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1.3469330691789383 1.4222714200955022 1.4298694666914273 1.4478667846911664 1.4743745537147215 1.4854636222673898 1.5229001436244629 1.5752575669461153 1.6397626336533320 1.6618779064422335 1.6623846962921540 1.7094912161508293 1.7246173879858295 1.7666215041249680 1.8454958330529310 1.8572290202519715 1.8731960613854339 1.9107579767726719 1.9448121389940110 1.9522766829697293 2.0981025487010729 2.1251117646661672 2.1801231372235992 2.2260419865067762 2.2831311090679391 2.3588213918079268 2.4750696301024044 2.6805318352568008 2.7688378051734692 2.8594441638970141 2.9997846928523595 3.0846671943386403 3.1257592682633688 3.2013970105852487 3.5996517639246961 3.6354547300321047 3.6380695213479153 3.6476672168034714 3.6616305276690695 3.6713146139687640 3.7496712602378173 3.7573204724478466 3.7740334668244140 3.8012210915653100 4.0766167166441125 4.1291562501765569 4.1674433792095940 4.2202923556880760 4.2693562967607219 4.5076682086404833 4.6316238717948472 4.8251973086288782 3.0802290801478581E-002 8.1736360219132775E-002 8.5990955088401211E-002 0.10978888458946887 0.11742423341094037 0.12750338811498954 0.14073997907958777 0.14337858488995106 0.15257871703575779 0.15483426012269833 0.17341071420497295 0.18213618213772359 0.23202810628642889 0.25435331357429020 0.30069974835709257 0.32182979720655869 0.35665772333605805 0.36017995164652683 0.37980013920486849 0.38537951866052533 0.45312544977077457 0.48861716504538455 0.49516499103593559 0.51241159553466809 0.55247348242982441 0.60185181656794862 0.61282458262363115 0.66792651026532002 0.67998061693449352 0.72894471436232056 0.74769286865337325 0.83527070751211874 0.91408913970552796 0.93822384543104798 1.0089751170989119 1.0224734795622881 1.0770697389541954 1.1253289484787847 1.1623248619748521 1.1848108099191641 1.1955589953156875 1.2025916795170923 1.2495865628984737 1.2834116671841178 1.3174344193583631 1.3466953634982008 1.4298694668738108 1.4478667847474200 1.5229001436112231 1.5551917276070719 1.5752575671522118 1.6531266588299607 1.6623846964216920 1.7094912163495981 1.7246173879813294 1.7666215041095068 1.8454958336169003 1.8572290204538517 1.8758439134000158 1.9448121389979141 1.9522766829286262 2.0981025497583441 2.2260419865895709 2.3588213918163752 2.6186428938981376 2.6805318351932907 2.7688378051771578 3.0846671941490751 3.5924849095595199 3.5996517639385699 3.6354547300621944 3.6476672168742472 3.6616305276723837 3.7573204724496243 3.7740334668756055 3.8012210915626037 3.8291353051897041 4.1291562501235113 4.2693562967792653 4.5076682085616655 4.6737216935863515 + @CHECKOUT-I, Total execution time (CPU/WALL): 763.41/ 169.35 seconds. +--executable xvtran finished with status 0 in 169.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306245 + PPPH 49807255 + PPHH 5892592 + PHPH 3088960 + PHHH 730799 + HHHH 22875 + + TOTAL 164848726 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.244233718143 a.u. + E2(AA) = -0.284647570953 a.u. + E2(AB) = -1.271610624007 a.u. + E2(TOT) = -1.840905765912 a.u. + Total MP2 energy = -1715.085139484055 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.04893 [ 15 15 37 37]-0.04893 [ 24 15 152 37]-0.03597 +[ 15 24 37 152]-0.03597 [ 24 24 152 150] 0.03004 [ 24 24 150 152] 0.03004 +[ 15 15 37 34] 0.03004 [ 15 15 34 37] 0.03004 [ 15 15 38 37]-0.02855 +[ 15 15 37 38]-0.02855 [ 24 24 153 152]-0.02855 [ 24 24 152 153]-0.02855 +[ 24 14 152 33] 0.02816 [ 14 24 33 152] 0.02816 [ 23 15 149 37] 0.02816 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7027329048. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 27.82/ 20.77 seconds. +--executable xintprc finished with status 0 in 20.95 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.840905765912 a.u. + The total correlation energy is -1.478383478579 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72447539E-01. + Largest element of DIIS residual : -0.72447539E-01. + The total correlation energy is -1.800865471658 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67500753E-01. + Largest element of DIIS residual : 0.18009344E-01. + The total correlation energy is -1.668304245300 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28880904E-01. + Largest element of DIIS residual : -0.13242372E-01. + The total correlation energy is -1.672024733361 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82467179E-02. + Largest element of DIIS residual : -0.60307771E-02. + The total correlation energy is -1.691690138831 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.32086520E-02. + Largest element of DIIS residual : -0.30163869E-02. + The total correlation energy is -1.692859836822 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30902105E-02. + Largest element of DIIS residual : -0.23309032E-02. + The total correlation energy is -1.693806565627 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.12987834E-02. + Largest element of DIIS residual : -0.69543018E-03. + The total correlation energy is -1.695704341540 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.67962906E-03. + Largest element of DIIS residual : -0.42055689E-03. + The total correlation energy is -1.695253914529 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.36823009E-03. + Largest element of DIIS residual : 0.28157934E-03. + The total correlation energy is -1.695110075061 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.33231444E-03. + Largest element of DIIS residual : 0.99208036E-04. + The total correlation energy is -1.695336652677 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.81757354E-04. + Largest element of DIIS residual : 0.81090353E-04. + The total correlation energy is -1.695240822400 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.53324160E-04. + Largest element of DIIS residual : 0.35029795E-04. + The total correlation energy is -1.695257248635 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.27934072E-04. + Largest element of DIIS residual : 0.17195828E-04. + The total correlation energy is -1.695282394416 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.16151374E-04. + Largest element of DIIS residual : 0.12632196E-04. + The total correlation energy is -1.695267766371 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12657184E-04. + Largest element of DIIS residual : 0.10420525E-04. + The total correlation energy is -1.695264631397 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10887190E-04. + Largest element of DIIS residual : -0.66056585E-05. + The total correlation energy is -1.695270110240 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.80709276E-05. + Largest element of DIIS residual : 0.80813175E-05. + The total correlation energy is -1.695261946746 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32076669E-05. + Largest element of DIIS residual : 0.23952055E-05. + The total correlation energy is -1.695262502112 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.31770601E-05. + Largest element of DIIS residual : -0.19873437E-05. + The total correlation energy is -1.695262816179 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12910998E-05. + Largest element of DIIS residual : -0.12868845E-05. + The total correlation energy is -1.695260778003 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11084726E-05. + Largest element of DIIS residual : -0.81243212E-06. + The total correlation energy is -1.695260382867 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.72499772E-06. + Largest element of DIIS residual : -0.55995976E-06. + The total correlation energy is -1.695260510966 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.38658953E-06. + Largest element of DIIS residual : 0.23005756E-06. + The total correlation energy is -1.695260123314 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.27288018E-06. + Largest element of DIIS residual : -0.32538158E-06. + The total correlation energy is -1.695260196797 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18909281E-06. + Largest element of DIIS residual : 0.60557031E-07. + The total correlation energy is -1.695260248112 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.58378572E-07. + Largest element of DIIS residual : -0.69705105E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695260215959 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 33 ]-0.08443 [ 23 149 ]-0.08443 [ 23 148 ] 0.07220 +[ 14 31 ] 0.07220 [ 13 48 ] 0.06426 [ 13 45 ]-0.05958 +[ 23 150 ] 0.05710 [ 14 34 ] 0.05710 [ 13 52 ]-0.05487 +[ 8 33 ]-0.05138 [ 18 149 ]-0.05138 [ 13 28 ] 0.05086 +[ 20 151 ] 0.04922 [ 13 25 ]-0.04845 [ 13 58 ]-0.04686 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3080693013. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.03564 [ 15 15 37 37]-0.03564 [ 20 20 151 151]-0.02699 +[ 14 14 33 33]-0.02566 [ 23 23 149 149]-0.02566 [ 9 9 151 151]-0.02399 +[ 19 19 151 151]-0.02399 [ 24 24 152 150] 0.02210 [ 24 24 150 152] 0.02210 +[ 15 15 37 34] 0.02210 [ 15 15 34 37] 0.02210 [ 8 8 41 41]-0.02088 +[ 18 18 156 156]-0.02088 [ 15 15 38 37]-0.02075 [ 15 15 37 38]-0.02075 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6934389507. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.840905765912 -1715.085139484055 DIIS + 1 -1.478383478579 -1714.722617196722 DIIS + 2 -1.800865471658 -1715.045099189801 DIIS + 3 -1.668304245300 -1714.912537963443 DIIS + 4 -1.672024733361 -1714.916258451504 DIIS + 5 -1.691690138831 -1714.935923856974 DIIS + 6 -1.692859836822 -1714.937093554965 DIIS + 7 -1.693806565627 -1714.938040283770 DIIS + 8 -1.695704341540 -1714.939938059683 DIIS + 9 -1.695253914529 -1714.939487632672 DIIS + 10 -1.695110075061 -1714.939343793204 DIIS + 11 -1.695336652677 -1714.939570370820 DIIS + 12 -1.695240822400 -1714.939474540543 DIIS + 13 -1.695257248635 -1714.939490966779 DIIS + 14 -1.695282394416 -1714.939516112559 DIIS + 15 -1.695267766371 -1714.939501484514 DIIS + 16 -1.695264631397 -1714.939498349540 DIIS + 17 -1.695270110240 -1714.939503828383 DIIS + 18 -1.695261946746 -1714.939495664889 DIIS + 19 -1.695262502112 -1714.939496220255 DIIS + 20 -1.695262816179 -1714.939496534322 DIIS + 21 -1.695260778003 -1714.939494496146 DIIS + 22 -1.695260382867 -1714.939494101010 DIIS + 23 -1.695260510966 -1714.939494229109 DIIS + 24 -1.695260123314 -1714.939493841457 DIIS + 25 -1.695260196797 -1714.939493914940 DIIS + 26 -1.695260215959 -1714.939493934102 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939493934102 + E(CCSD + T(CCSD)) = -1715.083085194836 + E(CCSD(T)) = -1715.048709000828 + @CHECKOUT-I, Total execution time (CPU/WALL): 134567.13/ 4371.31 seconds. +--executable xvcc finished with status 0 in 4371.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.48010655E-01. + Largest element of DIIS residual : 0.48010655E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46721771E-01. + Largest element of DIIS residual : -0.73793007E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53278662E-02. + Largest element of DIIS residual : 0.22392208E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12612417E-02. + Largest element of DIIS residual : -0.14784570E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.72291579E-03. + Largest element of DIIS residual : 0.55401054E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45785216E-03. + Largest element of DIIS residual : -0.37807095E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17636386E-03. + Largest element of DIIS residual : -0.17982584E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10358293E-03. + Largest element of DIIS residual : 0.10196839E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.76111196E-04. + Largest element of DIIS residual : 0.55917712E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32037909E-04. + Largest element of DIIS residual : 0.19694722E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24267384E-04. + Largest element of DIIS residual : 0.19230899E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.88526691E-05. + Largest element of DIIS residual : 0.85183525E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.92741505E-05. + Largest element of DIIS residual : 0.44299096E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30851520E-05. + Largest element of DIIS residual : -0.27430204E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.16582387E-05. + Largest element of DIIS residual : 0.15403793E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13046356E-05. + Largest element of DIIS residual : -0.95535272E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73449299E-06. + Largest element of DIIS residual : 0.56129381E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.59308296E-06. + Largest element of DIIS residual : 0.45468537E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28719832E-06. + Largest element of DIIS residual : -0.25968960E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.28042580E-06. + Largest element of DIIS residual : 0.17242353E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10313496E-06. + Largest element of DIIS residual : -0.94196667E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4940.67/ 268.19 seconds. +--executable xlambda finished with status 0 in 268.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.244233718143050 0.0000000000D+00 + + + calling reload -8846375912422 -8846375912665 -8846375837733 -8846375778684 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000583 + E(SCF)= -1713.244233718143050 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3621695742 -7112.0262025403 A1 A' (1) + 2 2 -31.9325457271 -868.9287447191 A1 A' (1) + 3 3 -27.4184185250 -746.0930987057 A1 A' (1) + 4 4 -27.4084230050 -745.8211067790 E A' (1) + 5 150 -27.4084230050 -745.8211067790 E A'' (2) + 6 5 -20.6755543673 -562.6104368967 A1 A' (1) + 7 151 -20.6725438585 -562.5285167877 A'' (2) + 8 6 -20.6725438585 -562.5285167875 A' (1) + 9 7 -20.6725435281 -562.5285077963 A' (1) + 10 8 -11.4014116116 -310.2481826642 A1 A' (1) + 11 9 -11.4009864871 -310.2366144378 A' (1) + 12 152 -11.4009829785 -310.2365189652 A'' (2) + 13 10 -11.4009829785 -310.2365189650 A' (1) + 14 11 -4.1246505579 -112.2374477217 A1 A' (1) + 15 12 -2.7136139934 -73.8411907735 A1 A' (1) + 16 13 -2.7017246051 -73.5176640703 E A' (1) + 17 153 -2.7017246051 -73.5176640703 E A'' (2) + 18 14 -1.5076230098 -41.0245077421 A1 A' (1) + 19 154 -1.5050697693 -40.9550305365 E A'' (2) + 20 15 -1.5050697693 -40.9550305363 E A' (1) + 21 16 -1.5050585506 -40.9547252596 A1 A' (1) + 22 17 -0.8438539972 -22.9624346519 A1 A' (1) + 23 155 -0.8100439732 -22.0424171243 E A'' (2) + 24 18 -0.8100439731 -22.0424171242 E A' (1) + 25 19 -0.8061555075 -21.9366065955 A1 A' (1) + 26 20 -0.7075288058 -19.2528376023 A1 A' (1) + 27 156 -0.6593392959 -17.9415343716 E A'' (2) + 28 21 -0.6593392959 -17.9415343715 E A' (1) + 29 22 -0.6440644151 -17.5258837331 E A' (1) + 30 157 -0.6440644151 -17.5258837330 E A'' (2) + 31 23 -0.6393617686 -17.3979182174 A1 A' (1) + 32 158 -0.6344184660 -17.2634041156 A2 A'' (2) + 33 159 -0.6331551081 -17.2290263992 E A'' (2) + 34 24 -0.6331551081 -17.2290263991 E A' (1) + 35 160 -0.6187882265 -16.8380836757 E A'' (2) + 36 25 -0.6187882265 -16.8380836756 E A' (1) + 37 26 -0.6027617712 -16.4019816551 A1 A' (1) + 38 27 -0.4960177942 -13.4973303718 E A' (1) + 39 161 -0.4960177942 -13.4973303716 E A'' (2) + 40 28 -0.3396072498 -9.2411830794 E A' (1) + 41 162 -0.3396072497 -9.2411830784 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0086201254 0.2345655361 A1 A' (1) + 43 30 0.0269350038 0.7329387153 A1 A' (1) + 44 31 0.0308022908 0.8381729446 E A' (1) + 45 163 0.0308022908 0.8381729446 E A'' (2) + 46 32 0.0373178484 1.0154702801 A1 A' (1) + 47 164 0.0817363602 2.2241594356 E A'' (2) + 48 33 0.0817363603 2.2241594388 E A' (1) + 49 34 0.0818325828 2.2267777860 A1 A' (1) + 50 165 0.0859909551 2.3399328478 E A'' (2) + 51 35 0.0859909551 2.3399328484 E A' (1) + 52 36 0.0938629472 2.5541406425 A1 A' (1) + 53 166 0.1097888846 2.9875074316 E A'' (2) + 54 37 0.1097888846 2.9875074316 E A' (1) + 55 167 0.1174242334 3.1952758358 E A'' (2) + 56 38 0.1174242334 3.1952758367 E A' (1) + 57 39 0.1224413705 3.3317990777 A1 A' (1) + 58 168 0.1275033881 3.4695435788 A2 A'' (2) + 59 40 0.1374724335 3.7408150936 A1 A' (1) + 60 169 0.1407399791 3.8297295304 E A'' (2) + 61 41 0.1407399791 3.8297295319 E A' (1) + 62 170 0.1433785849 3.9015296448 E A'' (2) + 63 42 0.1433785849 3.9015296451 E A' (1) + 64 43 0.1447351004 3.9384423082 A1 A' (1) + 65 171 0.1525787170 4.1518779679 A2 A'' (2) + 66 172 0.1548342601 4.2132544157 E A'' (2) + 67 44 0.1548342601 4.2132544161 E A' (1) + 68 173 0.1734107142 4.7187454299 E A'' (2) + 69 45 0.1734107142 4.7187454302 E A' (1) + 70 174 0.1821361821 4.9561774832 E A'' (2) + 71 46 0.1821361824 4.9561774891 E A' (1) + 72 47 0.2091970682 5.6925416299 A1 A' (1) + 73 175 0.2320281063 6.3138057597 E A'' (2) + 74 48 0.2320281065 6.3138057669 E A' (1) + 75 49 0.2371623611 6.4535159364 A1 A' (1) + 76 50 0.2520026655 6.8573411483 A1 A' (1) + 77 176 0.2543533136 6.9213055347 E A'' (2) + 78 51 0.2543533140 6.9213055471 E A' (1) + 79 52 0.2716353881 7.3915746911 A1 A' (1) + 80 177 0.3006997484 8.1824561408 E A'' (2) + 81 53 0.3006997484 8.1824561427 E A' (1) + 82 54 0.3051225512 8.3028067250 A1 A' (1) + 83 178 0.3218297972 8.7574340013 E A'' (2) + 84 55 0.3218297972 8.7574340018 E A' (1) + 85 56 0.3285577886 8.9405119555 A1 A' (1) + 86 57 0.3414577123 9.2915367240 A1 A' (1) + 87 179 0.3566577233 9.7051500523 A2 A'' (2) + 88 180 0.3601799516 9.8009947572 E A'' (2) + 89 58 0.3601799517 9.8009947574 E A' (1) + 90 181 0.3798001392 10.3348872033 E A'' (2) + 91 59 0.3798001392 10.3348872043 E A' (1) + 92 60 0.3798236545 10.3355270859 A1 A' (1) + 93 182 0.3853795187 10.4867098368 E A'' (2) + 94 61 0.3853795187 10.4867098384 E A' (1) + 95 62 0.4174860777 11.3603737237 A1 A' (1) + 96 183 0.4531254498 12.3301703420 E A'' (2) + 97 63 0.4531254500 12.3301703470 E A' (1) + 98 64 0.4604017474 12.5281684661 A1 A' (1) + 99 184 0.4886171650 13.2959490139 E A'' (2) + 100 65 0.4886171653 13.2959490212 E A' (1) + 101 185 0.4951649910 13.4741244173 A2 A'' (2) + 102 186 0.5124115955 13.9434283847 E A'' (2) + 103 66 0.5124115959 13.9434283938 E A' (1) + 104 67 0.5130408767 13.9605519950 A1 A' (1) + 105 68 0.5524734824 15.0335677475 E A' (1) + 106 187 0.5524734824 15.0335677487 E A'' (2) + 107 188 0.6018518166 16.3772205306 E A'' (2) + 108 69 0.6018518166 16.3772205308 E A' (1) + 109 70 0.6087565124 16.5651068572 A1 A' (1) + 110 71 0.6128245826 16.6758046732 E A' (1) + 111 189 0.6128245826 16.6758046747 E A'' (2) + 112 72 0.6474137762 17.6170244833 A1 A' (1) + 113 190 0.6679265103 18.1752043539 E A'' (2) + 114 73 0.6679265105 18.1752043607 E A' (1) + 115 74 0.6746028522 18.3568768526 A1 A' (1) + 116 191 0.6799806169 18.5032132720 A2 A'' (2) + 117 192 0.7289447144 19.8355940999 E A'' (2) + 118 75 0.7289447144 19.8355941008 E A' (1) + 119 76 0.7405135481 20.1503980695 A1 A' (1) + 120 193 0.7476928687 20.3457573144 E A'' (2) + 121 77 0.7476928687 20.3457573148 E A' (1) + 122 78 0.8001713099 21.7737682981 A1 A' (1) + 123 79 0.8352707072 22.7288714577 E A' (1) + 124 194 0.8352707075 22.7288714649 E A'' (2) + 125 80 0.8928671644 24.2961507366 A1 A' (1) + 126 81 0.9060564867 24.6550504428 A1 A' (1) + 127 82 0.9140891396 24.8736300405 E A' (1) + 128 195 0.9140891397 24.8736300423 E A'' (2) + 129 196 0.9382238454 25.5303687730 E A'' (2) + 130 83 0.9382238454 25.5303687734 E A' (1) + 131 197 1.0089751171 27.4556087524 E A'' (2) + 132 84 1.0089751172 27.4556087560 E A' (1) + 133 85 1.0168434431 27.6697167873 A1 A' (1) + 134 198 1.0224734796 27.8229178687 A2 A'' (2) + 135 86 1.0448790504 28.4326044465 A1 A' (1) + 136 199 1.0770697390 29.3085576152 E A'' (2) + 137 87 1.0770697390 29.3085576155 E A' (1) + 138 200 1.1253289485 30.6217574682 A2 A'' (2) + 139 88 1.1310323904 30.7769560133 A1 A' (1) + 140 201 1.1623248620 31.6284674545 E A'' (2) + 141 89 1.1623248620 31.6284674553 E A' (1) + 142 202 1.1848108099 32.2403412052 E A'' (2) + 143 90 1.1848108099 32.2403412053 E A' (1) + 144 91 1.1857840166 32.2668235063 A1 A' (1) + 145 203 1.1955589953 32.5328141989 A2 A'' (2) + 146 92 1.2025916794 32.7241832606 E A' (1) + 147 204 1.2025916795 32.7241832650 E A'' (2) + 148 205 1.2495865629 34.0029790545 E A'' (2) + 149 93 1.2495865629 34.0029790546 E A' (1) + 150 94 1.2690719327 34.5332029222 A1 A' (1) + 151 206 1.2834116672 34.9234069358 E A'' (2) + 152 95 1.2834116672 34.9234069368 E A' (1) + 153 207 1.3174344194 35.8492130895 E A'' (2) + 154 96 1.3174344194 35.8492130909 E A' (1) + 155 208 1.3466953635 36.6454438592 E A'' (2) + 156 97 1.3466953636 36.6454438609 E A' (1) + 157 98 1.3469330692 36.6519121596 A1 A' (1) + 158 99 1.4222714201 38.7019729111 A1 A' (1) + 159 100 1.4298694667 38.9087262701 E A' (1) + 160 209 1.4298694669 38.9087262751 E A'' (2) + 161 101 1.4478667847 39.3984581904 E A' (1) + 162 210 1.4478667847 39.3984581919 E A'' (2) + 163 102 1.4743745537 40.1197712563 A1 A' (1) + 164 103 1.4854636223 40.4215201523 A1 A' (1) + 165 211 1.5229001436 41.4402196877 E A'' (2) + 166 104 1.5229001436 41.4402196881 E A' (1) + 167 212 1.5551917276 42.3189183604 A2 A'' (2) + 168 105 1.5752575669 42.8649376079 E A' (1) + 169 213 1.5752575672 42.8649376135 E A'' (2) + 170 106 1.6397626337 44.6202097093 A1 A' (1) + 171 214 1.6531266588 44.9838633222 A2 A'' (2) + 172 107 1.6618779064 45.2219968762 A1 A' (1) + 173 108 1.6623846963 45.2357873291 E A' (1) + 174 215 1.6623846964 45.2357873326 E A'' (2) + 175 109 1.7094912162 46.5176209016 E A' (1) + 176 216 1.7094912163 46.5176209070 E A'' (2) + 177 217 1.7246173880 46.9292249627 E A'' (2) + 178 110 1.7246173880 46.9292249628 E A' (1) + 179 218 1.7666215041 48.0722150710 E A'' (2) + 180 111 1.7666215041 48.0722150714 E A' (1) + 181 112 1.8454958331 50.2184946763 E A' (1) + 182 219 1.8454958336 50.2184946917 E A'' (2) + 183 113 1.8572290203 50.5377709317 E A' (1) + 184 220 1.8572290205 50.5377709372 E A'' (2) + 185 114 1.8731960614 50.9722562097 A1 A' (1) + 186 221 1.8758439134 51.0443079261 A2 A'' (2) + 187 115 1.9107579768 51.9943678906 A1 A' (1) + 188 116 1.9448121390 52.9210287551 E A' (1) + 189 222 1.9448121390 52.9210287552 E A'' (2) + 190 223 1.9522766829 53.1241493221 E A'' (2) + 191 117 1.9522766830 53.1241493232 E A' (1) + 192 118 2.0981025487 57.0922728652 E A' (1) + 193 224 2.0981025498 57.0922728940 E A'' (2) + 194 119 2.1251117647 57.8272309962 A1 A' (1) + 195 120 2.1801231372 59.3241665462 A1 A' (1) + 196 121 2.2260419865 60.5736819593 E A' (1) + 197 225 2.2260419866 60.5736819616 E A'' (2) + 198 122 2.2831311091 62.1271559613 A1 A' (1) + 199 123 2.3588213918 64.1867932646 E A' (1) + 200 226 2.3588213918 64.1867932648 E A'' (2) + 201 124 2.4750696301 67.3500686464 A1 A' (1) + 202 227 2.6186428939 71.2568957735 A2 A'' (2) + 203 228 2.6805318352 72.9409794834 E A'' (2) + 204 125 2.6805318353 72.9409794851 E A' (1) + 205 126 2.7688378052 75.3439070890 E A' (1) + 206 229 2.7688378052 75.3439070891 E A'' (2) + 207 127 2.8594441639 77.8094314547 A1 A' (1) + 208 128 2.9997846929 81.6282913947 A1 A' (1) + 209 230 3.0846671941 83.9380616814 E A'' (2) + 210 129 3.0846671943 83.9380616866 E A' (1) + 211 130 3.1257592683 85.0562338648 A1 A' (1) + 212 131 3.2013970106 87.1144414706 A1 A' (1) + 213 231 3.5924849096 97.7564842327 A2 A'' (2) + 214 132 3.5996517639 97.9515042546 E A' (1) + 215 232 3.5996517639 97.9515042550 E A'' (2) + 216 133 3.6354547300 98.9257524922 E A' (1) + 217 233 3.6354547301 98.9257524931 E A'' (2) + 218 134 3.6380695213 98.9969045813 A1 A' (1) + 219 135 3.6476672168 99.2580711521 E A' (1) + 220 234 3.6476672169 99.2580711540 E A'' (2) + 221 136 3.6616305277 99.6380321575 E A' (1) + 222 235 3.6616305277 99.6380321576 E A'' (2) + 223 137 3.6713146140 99.9015495427 A1 A' (1) + 224 138 3.7496712602 102.0337422863 A1 A' (1) + 225 139 3.7573204724 102.2418879324 E A' (1) + 226 236 3.7573204724 102.2418879325 E A'' (2) + 227 140 3.7740334668 102.6966716302 E A' (1) + 228 237 3.7740334669 102.6966716316 E A'' (2) + 229 238 3.8012210916 103.4364845107 E A'' (2) + 230 141 3.8012210916 103.4364845108 E A' (1) + 231 239 3.8291353052 104.1960688800 A2 A'' (2) + 232 142 4.0766167166 110.9303804515 A1 A' (1) + 233 240 4.1291562501 112.3600538406 E A'' (2) + 234 143 4.1291562502 112.3600538421 E A' (1) + 235 144 4.1674433792 113.4018995895 A1 A' (1) + 236 145 4.2202923557 114.8399933507 A1 A' (1) + 237 146 4.2693562968 116.1750910624 E A' (1) + 238 241 4.2693562968 116.1750910629 E A'' (2) + 239 242 4.5076682086 122.6598878632 E A'' (2) + 240 147 4.5076682086 122.6598878653 E A' (1) + 241 148 4.6316238718 126.0328929400 A1 A' (1) + 242 243 4.6737216936 127.1784329091 A2 A'' (2) + 243 149 4.8251973086 131.3002939457 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 14.01/ 3.90 seconds. +--executable xvscf finished with status 0 in 3.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69342265 AO integrals were read. + 72410676 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48068686 AO integrals were read. + 49893727 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94283371 AO integrals were read. + 98084316 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3621696 1 123 1.7246174 1 + 2 -31.9325457 1 124 1.7666215 1 + 3 -27.4184185 1 125 1.8454958 1 + 4 -27.4084230 1 126 1.8572290 1 + 5 -20.6755544 1 127 1.8731961 1 + 6 -20.6725439 1 128 1.9107580 1 + 7 -20.6725435 1 129 1.9448121 1 + 8 -11.4014116 1 130 1.9522767 1 + 9 -11.4009865 1 131 2.0981025 1 + 10 -11.4009830 1 132 2.1251118 1 + 11 -4.1246506 1 133 2.1801231 1 + 12 -2.7136140 1 134 2.2260420 1 + 13 -2.7017246 1 135 2.2831311 1 + 14 -1.5076230 1 136 2.3588214 1 + 15 -1.5050698 1 137 2.4750696 1 + 16 -1.5050586 1 138 2.6805318 1 + 17 -0.8438540 1 139 2.7688378 1 + 18 -0.8100440 1 140 2.8594442 1 + 19 -0.8061555 1 141 2.9997847 1 + 20 -0.7075288 1 142 3.0846672 1 + 21 -0.6593393 1 143 3.1257593 1 + 22 -0.6440644 1 144 3.2013970 1 + 23 -0.6393618 1 145 3.5996518 1 + 24 -0.6331551 1 146 3.6354547 1 + 25 -0.6187882 1 147 3.6380695 1 + 26 -0.6027618 1 148 3.6476672 1 + 27 -0.4960178 1 149 3.6616305 1 + 28 -0.3396072 1 150 3.6713146 1 + 29 -27.4084230 2 151 3.7496713 1 + 30 -20.6725439 2 152 3.7573205 1 + 31 -11.4009830 2 153 3.7740335 1 + 32 -2.7017246 2 154 3.8012211 1 + 33 -1.5050698 2 155 4.0766167 1 + 34 -0.8100440 2 156 4.1291563 1 + 35 -0.6593393 2 157 4.1674434 1 + 36 -0.6440644 2 158 4.2202924 1 + 37 -0.6344185 2 159 4.2693563 1 + 38 -0.6331551 2 160 4.5076682 1 + 39 -0.6187882 2 161 4.6316239 1 + 40 -0.4960178 2 162 4.8251973 1 + 41 -0.3396072 2 163 0.0308023 2 + 42 0.0086201 1 164 0.0817364 2 + 43 0.0269350 1 165 0.0859910 2 + 44 0.0308023 1 166 0.1097889 2 + 45 0.0373178 1 167 0.1174242 2 + 46 0.0817364 1 168 0.1275034 2 + 47 0.0818326 1 169 0.1407400 2 + 48 0.0859910 1 170 0.1433786 2 + 49 0.0938629 1 171 0.1525787 2 + 50 0.1097889 1 172 0.1548343 2 + 51 0.1174242 1 173 0.1734107 2 + 52 0.1224414 1 174 0.1821362 2 + 53 0.1374724 1 175 0.2320281 2 + 54 0.1407400 1 176 0.2543533 2 + 55 0.1433786 1 177 0.3006997 2 + 56 0.1447351 1 178 0.3218298 2 + 57 0.1548343 1 179 0.3566577 2 + 58 0.1734107 1 180 0.3601800 2 + 59 0.1821362 1 181 0.3798001 2 + 60 0.2091971 1 182 0.3853795 2 + 61 0.2320281 1 183 0.4531254 2 + 62 0.2371624 1 184 0.4886172 2 + 63 0.2520027 1 185 0.4951650 2 + 64 0.2543533 1 186 0.5124116 2 + 65 0.2716354 1 187 0.5524735 2 + 66 0.3006997 1 188 0.6018518 2 + 67 0.3051226 1 189 0.6128246 2 + 68 0.3218298 1 190 0.6679265 2 + 69 0.3285578 1 191 0.6799806 2 + 70 0.3414577 1 192 0.7289447 2 + 71 0.3601800 1 193 0.7476929 2 + 72 0.3798001 1 194 0.8352707 2 + 73 0.3798237 1 195 0.9140891 2 + 74 0.3853795 1 196 0.9382238 2 + 75 0.4174861 1 197 1.0089751 2 + 76 0.4531254 1 198 1.0224735 2 + 77 0.4604017 1 199 1.0770697 2 + 78 0.4886172 1 200 1.1253289 2 + 79 0.5124116 1 201 1.1623249 2 + 80 0.5130409 1 202 1.1848108 2 + 81 0.5524735 1 203 1.1955590 2 + 82 0.6018518 1 204 1.2025917 2 + 83 0.6087565 1 205 1.2495866 2 + 84 0.6128246 1 206 1.2834117 2 + 85 0.6474138 1 207 1.3174344 2 + 86 0.6679265 1 208 1.3466954 2 + 87 0.6746029 1 209 1.4298695 2 + 88 0.7289447 1 210 1.4478668 2 + 89 0.7405135 1 211 1.5229001 2 + 90 0.7476929 1 212 1.5551917 2 + 91 0.8001713 1 213 1.5752576 2 + 92 0.8352707 1 214 1.6531267 2 + 93 0.8928672 1 215 1.6623847 2 + 94 0.9060565 1 216 1.7094912 2 + 95 0.9140891 1 217 1.7246174 2 + 96 0.9382238 1 218 1.7666215 2 + 97 1.0089751 1 219 1.8454958 2 + 98 1.0168434 1 220 1.8572290 2 + 99 1.0448791 1 221 1.8758439 2 + 100 1.0770697 1 222 1.9448121 2 + 101 1.1310324 1 223 1.9522767 2 + 102 1.1623249 1 224 2.0981025 2 + 103 1.1848108 1 225 2.2260420 2 + 104 1.1857840 1 226 2.3588214 2 + 105 1.2025917 1 227 2.6186429 2 + 106 1.2495866 1 228 2.6805318 2 + 107 1.2690719 1 229 2.7688378 2 + 108 1.2834117 1 230 3.0846672 2 + 109 1.3174344 1 231 3.5924849 2 + 110 1.3466954 1 232 3.5996518 2 + 111 1.3469331 1 233 3.6354547 2 + 112 1.4222714 1 234 3.6476672 2 + 113 1.4298695 1 235 3.6616305 2 + 114 1.4478668 1 236 3.7573205 2 + 115 1.4743746 1 237 3.7740335 2 + 116 1.4854636 1 238 3.8012211 2 + 117 1.5229001 1 239 3.8291353 2 + 118 1.5752576 1 240 4.1291563 2 + 119 1.6397626 1 241 4.2693563 2 + 120 1.6618779 1 242 4.5076682 2 + 121 1.6623847 1 243 4.6737217 2 + 122 1.7094912 1 +------------------------------------------------------------------------ + -261.36216957423346 -31.932545727134279 -27.418418525011301 -27.408423005021231 -20.675554367322189 -20.672543858520779 -20.672543528100924 -11.401411611589657 -11.400986487065630 -11.400982978505732 -4.1246505578874331 -2.7136139933821393 -2.7017246050899493 -1.5076230097933292 -1.5050697693036561 -1.5050585505921357 -0.84385399721800469 -0.81004397314710430 -0.80615550753240595 -0.70752880584331890 -0.65933929590449969 -0.64406441508305701 -0.63936176862486427 -0.63315510813512199 -0.61878822653460264 -0.60276177120318108 -0.49601779422166409 -0.33960724978841483 -27.408423005020300 -20.672543858528954 -11.400982978514573 -2.7017246050892476 -1.5050697693111705 -0.81004397315388355 -0.65933929590758755 -0.64406441507729117 -0.63441846604560059 -0.63315510813829778 -0.61878822653769505 -0.49601779421464942 -0.33960724974940232 8.6201253605203750E-003 2.6935003801828859E-002 3.0802290801440042E-002 3.7317848384720367E-002 8.1736360335864830E-002 8.1832582830955930E-002 8.5990955109835440E-002 9.3862947169001690E-002 0.10978888459022358 0.11742423344549002 0.12244137053667248 0.13747243345121019 0.14073997913138439 0.14337858490266769 0.14473510039164092 0.15483426013946958 0.17341071421479148 0.18213618235735729 0.20919706823397824 0.23202810654811368 0.23716236111582401 0.25200266548510725 0.25435331402933398 0.27163538812005256 0.30069974842622704 0.30512255121085152 0.32182979722559685 0.32855778863063456 0.34145771228785610 0.36017995165317768 0.37980013924073552 0.37982365446179239 0.38537951872011889 0.41748607767270840 0.45312544995511728 0.46040174738399331 0.48861716531596838 0.51241159586795071 0.51304087667143872 0.55247348238495853 0.60185181657648124 0.60875651243744422 0.61282458256844952 0.64741377622441043 0.66792651051702168 0.67460285215216886 0.72894471439464747 0.74051354807217518 0.74769286866791651 0.80017130985397589 0.83527070724697927 0.89286716443002589 0.90605648674070138 0.91408913963875926 0.93822384544517079 1.0089751172308448 1.0168434430770614 1.0448790503796490 1.0770697389630188 1.1310323904111532 1.1623248620022193 1.1848108099225387 1.1857840166377913 1.2025916793573352 1.2495865629027150 1.2690719326743265 1.2834116672212859 1.3174344194094421 1.3466953635620325 1.3469330691789383 1.4222714200955022 1.4298694666914273 1.4478667846911664 1.4743745537147215 1.4854636222673898 1.5229001436244629 1.5752575669461153 1.6397626336533320 1.6618779064422335 1.6623846962921540 1.7094912161508293 1.7246173879858295 1.7666215041249680 1.8454958330529310 1.8572290202519715 1.8731960613854339 1.9107579767726719 1.9448121389940110 1.9522766829697293 2.0981025487010729 2.1251117646661672 2.1801231372235992 2.2260419865067762 2.2831311090679391 2.3588213918079268 2.4750696301024044 2.6805318352568008 2.7688378051734692 2.8594441638970141 2.9997846928523595 3.0846671943386403 3.1257592682633688 3.2013970105852487 3.5996517639246961 3.6354547300321047 3.6380695213479153 3.6476672168034714 3.6616305276690695 3.6713146139687640 3.7496712602378173 3.7573204724478466 3.7740334668244140 3.8012210915653100 4.0766167166441125 4.1291562501765569 4.1674433792095940 4.2202923556880760 4.2693562967607219 4.5076682086404833 4.6316238717948472 4.8251973086288782 3.0802290801478581E-002 8.1736360219132775E-002 8.5990955088401211E-002 0.10978888458946887 0.11742423341094037 0.12750338811498954 0.14073997907958777 0.14337858488995106 0.15257871703575779 0.15483426012269833 0.17341071420497295 0.18213618213772359 0.23202810628642889 0.25435331357429020 0.30069974835709257 0.32182979720655869 0.35665772333605805 0.36017995164652683 0.37980013920486849 0.38537951866052533 0.45312544977077457 0.48861716504538455 0.49516499103593559 0.51241159553466809 0.55247348242982441 0.60185181656794862 0.61282458262363115 0.66792651026532002 0.67998061693449352 0.72894471436232056 0.74769286865337325 0.83527070751211874 0.91408913970552796 0.93822384543104798 1.0089751170989119 1.0224734795622881 1.0770697389541954 1.1253289484787847 1.1623248619748521 1.1848108099191641 1.1955589953156875 1.2025916795170923 1.2495865628984737 1.2834116671841178 1.3174344193583631 1.3466953634982008 1.4298694668738108 1.4478667847474200 1.5229001436112231 1.5551917276070719 1.5752575671522118 1.6531266588299607 1.6623846964216920 1.7094912163495981 1.7246173879813294 1.7666215041095068 1.8454958336169003 1.8572290204538517 1.8758439134000158 1.9448121389979141 1.9522766829286262 2.0981025497583441 2.2260419865895709 2.3588213918163752 2.6186428938981376 2.6805318351932907 2.7688378051771578 3.0846671941490751 3.5924849095595199 3.5996517639385699 3.6354547300621944 3.6476672168742472 3.6616305276723837 3.7573204724496243 3.7740334668756055 3.8012210915626037 3.8291353051897041 4.1291562501235113 4.2693562967792653 4.5076682085616655 4.6737216935863515 + @CHECKOUT-I, Total execution time (CPU/WALL): 904.99/ 190.47 seconds. +--executable xvtran finished with status 0 in 190.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306245 + PPPH 85169681 + PPHH 17238099 + PHPH 8883506 + PHHH 3601461 + HHHH 189727 + + TOTAL 220388719 + @CHECKOUT-I, Total execution time (CPU/WALL): 28.39/ 25.86 seconds. +--executable xintprc finished with status 0 in 26.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.58/ 6.58 seconds. +--executable xfillfc finished with status 0 in 6.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00100 2.00100 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96257 1.96257 1.96256 + 1.96126 1.95084 1.93923 1.93923 1.93840 1.93840 1.93629 1.93552 + 1.93552 1.93106 1.92984 1.92984 1.91388 1.90352 1.90352 1.87214 + 1.87214 0.12289 0.12289 0.10357 0.10357 0.08801 0.08010 0.07101 + 0.06837 0.06837 0.02830 0.02674 0.02674 0.02444 0.02384 0.02384 + 0.02140 0.01813 0.01813 0.01312 0.01299 0.01299 0.01254 0.01239 + 0.01052 0.01012 0.01012 0.00935 0.00935 0.00906 0.00906 0.00893 + 0.00876 0.00876 0.00844 0.00834 0.00834 0.00769 0.00769 0.00764 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00523 0.00520 0.00520 0.00472 0.00426 + 0.00426 0.00408 0.00379 0.00379 0.00330 0.00330 0.00320 0.00298 + 0.00298 0.00289 0.00271 0.00259 0.00259 0.00243 0.00233 0.00233 + 0.00210 0.00210 0.00210 0.00205 0.00205 0.00172 0.00159 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00104 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00053 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1037.05/ 143.74 seconds. +--executable xdens finished with status 0 in 144.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.61/ 41.35 seconds. +--executable xanti finished with status 0 in 41.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1036.86/ 34.78 seconds. +--executable xbcktrn finished with status 0 in 34.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3402769372 + FE#1 y 0.0000000002 + C #2 x 1.3573210135 + C #2 y -0.0000000000 + C #3 x 0.0825059180 + C #3 y 1.4875503722 + C #3 z -2.5765128234 + C #4 x 0.0412529590 + C #4 y -1.4875503723 + O #5 x -1.7030842843 + O #5 y -0.0000000000 + O #6 x -0.0788483623 + O #6 y -1.7170447392 + O #6 z 2.9740087271 + O #7 x -0.0394241811 + O #7 y 1.7170447392 + + + FE#1 0.3402769372 0.0000000002 0.0000000000 + C #2 1.3573210135 -0.0000000000 0.0000000000 + C #3 1 0.0412529590 0.7437751861 -1.2882564117 + C #3 2 0.0412529590 0.7437751861 1.2882564117 + C #4 0.0412529590 -1.4875503723 0.0000000000 + O #5 -1.7030842843 -0.0000000000 0.0000000000 + O #6 1 -0.0394241811 -0.8585223696 1.4870043635 + O #6 2 -0.0394241811 -0.8585223696 -1.4870043635 + O #7 -0.0394241811 1.7170447392 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.1968478735 + FE#1 y -0.0000000143 + C #2 x 0.1207970020 + C #2 y 0.0000000039 + C #3 x -9.1486930560 + C #3 y -1.0158979926 + C #3 z 1.7595869269 + C #4 x -4.5743465281 + C #4 y 1.0158980000 + O #5 x 58.1745495301 + O #5 y -0.0000000003 + O #6 x -3.5836393825 + O #6 y 55.2391290041 + O #6 z -95.6769779945 + O #7 x -1.7918196921 + O #7 y -55.2391290009 + + + FE#1 -39.1968478735 -0.0000000143 0.0000000000 + C #2 0.1207970020 0.0000000039 0.0000000000 + C #3 1 -4.5743465280 -0.5079489963 0.8797934634 + C #3 2 -4.5743465280 -0.5079489963 -0.8797934634 + C #4 -4.5743465281 1.0158980000 0.0000000000 + O #5 58.1745495301 -0.0000000003 0.0000000000 + O #6 1 -1.7918196912 27.6195645021 -47.8384889973 + O #6 2 -1.7918196912 27.6195645021 47.8384889973 + O #7 -1.7918196921 -55.2391290009 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1312299106 + FE#1 y 0.0000000005 + C #2 x 1.0378274204 + C #2 y -0.0000000001 + C #3 x -0.0246662672 + C #3 y 1.0039026176 + C #3 z -1.7388103388 + C #4 x -0.0123331336 + C #4 y -1.0039026178 + O #5 x -0.8066667671 + O #5 y 0.0000000000 + O #6 x -0.0419542280 + O #6 y -0.8012332370 + O #6 z 1.3877766749 + O #7 x -0.0209771140 + O #7 y 0.8012332369 + + + FE#1 -0.1312299106 0.0000000005 0.0000000000 + C #2 1.0378274204 -0.0000000001 0.0000000000 + C #3 1 -0.0123331336 0.5019513088 -0.8694051694 + C #3 2 -0.0123331336 0.5019513088 0.8694051694 + C #4 -0.0123331336 -1.0039026178 0.0000000000 + O #5 -0.8066667671 0.0000000000 0.0000000000 + O #6 1 -0.0209771140 -0.4006166185 0.6938883375 + O #6 2 -0.0209771140 -0.4006166185 -0.6938883375 + O #7 -0.0209771140 0.8012332369 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.99128929 -5.06135340 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.76 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.1849659396 + FE#1 y 0.0000000137 + C #2 x 6.4889414187 + C #2 y -0.0000000038 + C #3 x 4.0365046989 + C #3 y 5.9274817401 + C #3 z -10.2666995239 + C #4 x 2.0182523496 + C #4 y -5.9274817472 + O #5 x -34.0099886806 + O #5 y 0.0000000003 + O #6 x 1.5208828487 + O #6 y -32.1079008362 + O #6 z 55.6125155667 + O #7 x 0.7604414251 + O #7 y 32.1079008332 + + + FE#1 19.1849659396 0.0000000137 0.0000000000 + C #2 6.4889414187 -0.0000000038 0.0000000000 + C #3 1 2.0182523495 2.9637408700 -5.1333497619 + C #3 2 2.0182523495 2.9637408700 5.1333497619 + C #4 2.0182523496 -5.9274817472 0.0000000000 + O #5 -34.0099886806 0.0000000003 0.0000000000 + O #6 1 0.7604414243 -16.0539504181 27.8062577833 + O #6 2 0.7604414243 -16.0539504181 -27.8062577833 + O #7 0.7604414251 32.1079008332 0.0000000000 + + + Evaluation of 2e integral derivatives required 2087.87 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0019649327 + FE#1 y 0.0000000000 + C #2 x 0.0009321679 + C #2 y -0.0000000000 + C #3 x 0.0004768580 + C #3 y 0.0001389316 + C #3 z -0.0002406366 + C #4 x 0.0002384290 + C #4 y -0.0001389316 + O #5 x 0.0008165903 + O #5 y 0.0000000000 + O #6 x -0.0003327416 + O #6 y 0.0009145913 + O #6 z -0.0015841186 + O #7 x -0.0001663708 + O #7 y -0.0009145913 + + + FE#1 -0.0019649327 0.0000000000 0.0000000000 + C #2 0.0009321679 -0.0000000000 0.0000000000 + C #3 1 0.0002384290 0.0000694658 -0.0001203183 + C #3 2 0.0002384290 0.0000694658 0.0001203183 + C #4 0.0002384290 -0.0001389316 0.0000000000 + O #5 0.0008165903 0.0000000000 0.0000000000 + O #6 1 -0.0001663708 0.0004572957 -0.0007920593 + O #6 2 -0.0001663708 0.0004572957 0.0007920593 + O #7 -0.0001663708 -0.0009145913 0.0000000000 + + + Molecular gradient norm 0.318E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.53847657 -1.36867116 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2092.59/ 178.51 seconds. +--executable xvdint finished with status 0 in 178.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.001964932746926 0.000000000002212 0.000000000000000 + 0.000932167860129 -0.000000000001193 0.000000000000000 + 0.000238428993821 0.000069465806125 -0.000120318307771 + 0.000238428993821 0.000069465806125 0.000120318307771 + 0.000238428990602 -0.000138931612653 0.000000000000000 + 0.000816590321337 0.000000000000344 0.000000000000000 + -0.000166370804611 0.000457295663729 -0.000792059323562 + -0.000166370804611 0.000457295663729 0.000792059323562 + -0.000166370803630 -0.000914591328714 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .21080E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.329601358599654 0.000932167860136 + [rFeCE] 3.487664744420032 0.000133042614093 + [aCAxC] 1.595322711493961 -0.000632394965050 + [rFeCE] 3.487664744420032 0.000133042614093 + [aCAxC] 1.595322711493961 -0.000632394965050 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.487664744420032 0.000133042614093 + [aCAxC] 1.595322711493961 -0.000632394965050 + [dnC ] -2.094395102393196 -0.000000000003832 + [rFeOA] 5.528827979031088 0.000816590321345 + [aCAxC] 1.595322711493961 -0.000632394965050 + [d0 ] 0.000000000000000 0.000000000000854 + [rFeOE] 5.680475880234327 0.000915702194723 + [aCAxO] 1.577600694203817 0.000909692910641 + [d0 ] 0.000000000000000 0.000000000000854 + [rFeOE] 5.680475880234327 0.000915702194723 + [aCAxO] 1.577600694203817 0.000909692910641 + [d0 ] -0.000000000000000 0.000000000000854 + [rFeOE] 5.680475880234327 0.000915702194723 + [aCAxO] 1.577600694203817 0.000909692910641 + [d0 ] 0.000000000000000 0.000000000000854 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 0.941336 -0.175978 -0.109462 -0.102533 0.015499 + rFeCE -0.175978 0.912614 0.187392 -0.168057 -0.268080 + aCAxC -0.109462 0.187392 0.649605 -0.027969 -0.339390 + rFeOA -0.102533 -0.168057 -0.027969 0.864980 -0.072543 + rFeOE 0.015499 -0.268080 -0.339390 -0.072543 1.220551 + aCAxO -0.010243 -0.273289 -0.303111 -0.094727 0.175927 + + aCAxO + rFeCA -0.010243 + rFeCE -0.273289 + aCAxC -0.303111 + rFeOA -0.094727 + rFeOE 0.175927 + aCAxO 0.381780 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.151689 0.094929 0.399498 0.099880 0.874163 + rFeCE 0.274135 0.525286 0.376179 0.472765 -0.228666 + aCAxC 0.453715 -0.762009 0.201411 0.000000 0.000000 + rFeOA 0.207829 0.242095 0.437830 -0.823702 -0.167312 + rFeOE 0.089104 -0.196845 0.481615 0.296701 -0.394408 + aCAxO 0.803026 0.192474 -0.484435 -0.000000 0.000000 + + 6 + rFeCA 0.185051 + rFeCE -0.481268 + aCAxC -0.415834 + rFeOA -0.004809 + rFeOE 0.691210 + aCAxO 0.288836 + The eigenvalues of the Hessian matrix: + 0.11030 0.53184 0.63918 1.00000 1.00000 1.68955 + Gradients along Hessian eigenvectors: + 0.00121 0.00136 0.00056 -0.00000 0.00000 0.00213 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00732. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0009321679 -0.0013168557 1.7619491517 1.7606322960 + rFeCE 0.0001330426 -0.0012429026 1.8455926929 1.8443497904 + aCAxC -0.0006323950 -0.0763591411 91.4052583300 91.3288991889 + rFeOA 0.0008165903 -0.0017323052 2.9257297551 2.9239974499 + rFeOE 0.0009157022 -0.0005402238 3.0059783681 3.0054381443 + aCAxO 0.0009096929 -0.3049803923 90.3898615348 90.0848811425 +-------------------------------------------------------------------------- + Minimum force: 0.000133043 / RMS force: 0.000776684 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303292289 0.0395836522 0.0395836522 + Rotational constants (in MHz): + 909.2475366872 1186.6882046924 1186.6882046924 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74438143 0.00000000 -0.00000000 + C 6 2.58273143 0.00000000 -0.00000000 + C 6 -0.82521144 1.74218929 -3.01756037 + C 6 -0.82521144 -3.48437858 0.00000000 + C 6 -0.82521144 1.74218929 3.01756037 + O 8 4.78117297 0.00000000 -0.00000000 + O 8 -0.75279528 2.83972439 -4.91854692 + O 8 -0.75279528 -5.67944877 0.00000000 + O 8 -0.75279528 2.83972439 4.91854692 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76063 0.00000 + C [ 3] 1.84435 2.57916 0.00000 + C [ 4] 1.84435 2.57916 3.19365 0.00000 + C [ 5] 1.84435 2.57916 3.19365 3.19365 0.00000 + O [ 6] 2.92400 1.16337 3.49307 3.49307 3.49307 + O [ 7] 3.00544 3.48542 1.16221 4.23975 4.23975 + O [ 8] 3.00544 3.48542 4.23975 1.16221 4.23975 + O [ 9] 3.00544 3.48542 4.23975 4.23975 1.16221 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19624 0.00000 + O [ 8] 4.19624 5.20557 0.00000 + O [ 9] 4.19624 5.20557 5.20557 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303292289 0.0395836522 0.0395836522 + Rotational constants (in MHz): + 909.2475366872 1186.6882046924 1186.6882046924 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.85/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.744381428266787 0.000000000000000 -0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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1 3 1 1 1 + +Running with 32 threads/proc + +O #6 -0.752795284528118 2.839724386396794 -4.918546916731603 + 10 4 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 7.8960000000000002E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 579.4865021032 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.11 SECONDS. + @TWOEL-I, 69328862 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94256076 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48059335 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211644273. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1325.57/ 59.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1326.72/ 59.25 seconds. +--executable xvmol finished with status 0 in 59.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.60/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.234972702117830 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.239128170670938 0.1932477328D-01 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.241230548853764 0.9970303045D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.242293452882677 0.6544290951D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.242830017653887 0.4992468839D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.243101593304800 0.2632459897D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.243238230836141 0.1594023952D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.243306961691360 0.8965761689D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.243376178335438 0.4644329740D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.243376179088500 0.1470245773D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.243376179526422 0.1992223727D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.243376179641018 0.1950139714D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.243376179632378 0.9245603738D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.243376179647385 0.6709769078D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.243376179656025 0.1737257662D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.243376179678307 0.3335658147D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.243376179692859 0.2279950878D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.243376179678307 0.1586090138D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.243376179677398 0.1127901076D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.243376179676488 0.1024899757D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.243376179661482 0.3816464197D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.243376179663301 0.4965545020D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.243376179676034 0.1429452512D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.243376179675124 0.3929445463D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.243376179666939 0.5233882661D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.243376179657389 0.7600243102D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.243376179664665 0.5563486338D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243376179680581 0.7414757475D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.243376179680581 0.4494016270D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.243376179678307 0.2896109574D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.243376179676943 0.2395798004D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.243376179671031 0.1880348099D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.243376179675124 0.2499911167D-08 + current occupation vector + 28 13 + 28 13 + 33 -1713.243376179671941 0.1288381402D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000355 + E(SCF)= -1713.243376179687857 0.6563994348D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3627629441 -7112.0423489558 A1 A' (1) + 2 2 -31.9332458991 -868.9477973673 A1 A' (1) + 3 3 -27.4190932159 -746.1114579783 A1 A' (1) + 4 4 -27.4091140572 -745.8399112657 E A' (1) + 5 150 -27.4091140572 -745.8399112656 E A'' (2) + 6 5 -20.6758091924 -562.6173710396 A1 A' (1) + 7 151 -20.6724810771 -562.5268084181 A'' (2) + 8 6 -20.6724810771 -562.5268084181 A' (1) + 9 7 -20.6724807362 -562.5267991418 A' (1) + 10 8 -11.4015684688 -310.2524509664 A1 A' (1) + 11 9 -11.4013605325 -310.2467927325 A' (1) + 12 152 -11.4013570886 -310.2466990187 A'' (2) + 13 10 -11.4013570886 -310.2466990186 A' (1) + 14 11 -4.1253473484 -112.2564083566 A1 A' (1) + 15 12 -2.7142882216 -73.8595374549 A1 A' (1) + 16 13 -2.7024248098 -73.5367176081 E A' (1) + 17 153 -2.7024248098 -73.5367176081 E A'' (2) + 18 14 -1.5080884666 -41.0371734650 A1 A' (1) + 19 15 -1.5043208836 -40.9346523216 A1 A' (1) + 20 154 -1.5042685160 -40.9332273265 E A'' (2) + 21 16 -1.5042685160 -40.9332273264 E A' (1) + 22 17 -0.8442921536 -22.9743574926 A1 A' (1) + 23 155 -0.8100186389 -22.0417277442 E A'' (2) + 24 18 -0.8100186389 -22.0417277441 E A' (1) + 25 19 -0.8062210443 -21.9383899425 A1 A' (1) + 26 20 -0.7077684721 -19.2593592535 A1 A' (1) + 27 156 -0.6597772877 -17.9534527348 E A'' (2) + 28 21 -0.6597772877 -17.9534527348 E A' (1) + 29 22 -0.6437522831 -17.5173901896 E A' (1) + 30 157 -0.6437522831 -17.5173901895 E A'' (2) + 31 23 -0.6392057216 -17.3936719627 A1 A' (1) + 32 158 -0.6339517441 -17.2507039666 A2 A'' (2) + 33 159 -0.6328347187 -17.2203081595 E A'' (2) + 34 24 -0.6328347187 -17.2203081595 E A' (1) + 35 160 -0.6188582174 -16.8399882237 E A'' (2) + 36 25 -0.6188582174 -16.8399882237 E A' (1) + 37 26 -0.6028021951 -16.4030816452 A1 A' (1) + 38 27 -0.4964318572 -13.5085975995 E A' (1) + 39 161 -0.4964318572 -13.5085975995 E A'' (2) + 40 28 -0.3401669053 -9.2564120810 E A' (1) + 41 162 -0.3401669053 -9.2564120808 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0083992950 0.2285564368 A1 A' (1) + 43 30 0.0270051710 0.7348480611 A1 A' (1) + 44 31 0.0307991619 0.8380878031 E A' (1) + 45 163 0.0307991619 0.8380878031 E A'' (2) + 46 32 0.0372064161 1.0124380535 A1 A' (1) + 47 164 0.0817423148 2.2243214680 E A'' (2) + 48 33 0.0817423148 2.2243214682 E A' (1) + 49 34 0.0818307843 2.2267288442 A1 A' (1) + 50 35 0.0857207350 2.3325797860 E A' (1) + 51 165 0.0857207350 2.3325797861 E A'' (2) + 52 36 0.0940341190 2.5587984654 A1 A' (1) + 53 37 0.1095432963 2.9808246335 E A' (1) + 54 166 0.1095432963 2.9808246336 E A'' (2) + 55 38 0.1175167937 3.1977945291 E A' (1) + 56 167 0.1175167937 3.1977945292 E A'' (2) + 57 39 0.1223845170 3.3302520140 A1 A' (1) + 58 168 0.1269946567 3.4557002931 A2 A'' (2) + 59 40 0.1374572660 3.7404023657 A1 A' (1) + 60 169 0.1402586527 3.8166319728 E A'' (2) + 61 41 0.1402586527 3.8166319732 E A' (1) + 62 42 0.1434012501 3.9021463960 E A' (1) + 63 170 0.1434012501 3.9021463962 E A'' (2) + 64 43 0.1447437287 3.9386770976 A1 A' (1) + 65 171 0.1526028324 4.1525341802 A2 A'' (2) + 66 172 0.1549571209 4.2165976284 E A'' (2) + 67 44 0.1549571209 4.2165976286 E A' (1) + 68 173 0.1734619097 4.7201385315 E A'' (2) + 69 45 0.1734619098 4.7201385316 E A' (1) + 70 46 0.1822332524 4.9588188981 E A' (1) + 71 174 0.1822332524 4.9588188997 E A'' (2) + 72 47 0.2088587752 5.6833362097 A1 A' (1) + 73 175 0.2322799750 6.3206594572 E A'' (2) + 74 48 0.2322799751 6.3206594580 E A' (1) + 75 49 0.2374525370 6.4614120228 A1 A' (1) + 76 50 0.2516286435 6.8471634931 A1 A' (1) + 77 51 0.2545085055 6.9255285225 E A' (1) + 78 176 0.2545085056 6.9255285243 E A'' (2) + 79 52 0.2715502120 7.3892569306 A1 A' (1) + 80 53 0.2996828570 8.1547851203 E A' (1) + 81 177 0.2996828570 8.1547851204 E A'' (2) + 82 54 0.3053520888 8.3090527610 A1 A' (1) + 83 178 0.3220507166 8.7634455238 E A'' (2) + 84 55 0.3220507166 8.7634455241 E A' (1) + 85 56 0.3288842052 8.9493942021 A1 A' (1) + 86 57 0.3413606489 9.2888954938 A1 A' (1) + 87 179 0.3564246453 9.6988076755 A2 A'' (2) + 88 180 0.3601385072 9.7998669966 E A'' (2) + 89 58 0.3601385072 9.7998669966 E A' (1) + 90 59 0.3791024716 10.3159027036 A1 A' (1) + 91 181 0.3794860993 10.3263417440 E A'' (2) + 92 60 0.3794860994 10.3263417444 E A' (1) + 93 61 0.3855107231 10.4902800898 E A' (1) + 94 182 0.3855107231 10.4902800919 E A'' (2) + 95 62 0.4175138444 11.3611292959 A1 A' (1) + 96 63 0.4529035745 12.3241328099 E A' (1) + 97 183 0.4529035746 12.3241328123 E A'' (2) + 98 64 0.4601261674 12.5206695528 A1 A' (1) + 99 65 0.4875841001 13.2678378866 E A' (1) + 100 184 0.4875841001 13.2678378868 E A'' (2) + 101 185 0.4953586328 13.4793936784 A2 A'' (2) + 102 66 0.5126167067 13.9490097436 A1 A' (1) + 103 67 0.5143279289 13.9955744670 E A' (1) + 104 186 0.5143279289 13.9955744678 E A'' (2) + 105 68 0.5522355305 15.0270927488 E A' (1) + 106 187 0.5522355306 15.0270927506 E A'' (2) + 107 69 0.6022801775 16.3888768240 E A' (1) + 108 188 0.6022801775 16.3888768246 E A'' (2) + 109 70 0.6085766081 16.5602114107 A1 A' (1) + 110 71 0.6130499101 16.6819361476 E A' (1) + 111 189 0.6130499102 16.6819361502 E A'' (2) + 112 72 0.6468714316 17.6022665370 A1 A' (1) + 113 73 0.6665769770 18.1384816861 E A' (1) + 114 190 0.6665769770 18.1384816873 E A'' (2) + 115 74 0.6758256965 18.3901521395 A1 A' (1) + 116 191 0.6800137424 18.5041146618 A2 A'' (2) + 117 75 0.7289798833 19.8365510962 E A' (1) + 118 192 0.7289798834 19.8365510971 E A'' (2) + 119 76 0.7405958729 20.1526382420 A1 A' (1) + 120 77 0.7486056749 20.3705960342 E A' (1) + 121 193 0.7486056749 20.3705960348 E A'' (2) + 122 78 0.8006743552 21.7874568590 A1 A' (1) + 123 79 0.8337941911 22.6886934100 E A' (1) + 124 194 0.8337941914 22.6886934194 E A'' (2) + 125 80 0.8928221934 24.2949270126 A1 A' (1) + 126 81 0.9063489403 24.6630085079 A1 A' (1) + 127 82 0.9123800501 24.8271233506 E A' (1) + 128 195 0.9123800502 24.8271233531 E A'' (2) + 129 83 0.9403015615 25.5869063029 E A' (1) + 130 196 0.9403015616 25.5869063030 E A'' (2) + 131 84 1.0090605794 27.4579343012 E A' (1) + 132 197 1.0090605797 27.4579343079 E A'' (2) + 133 85 1.0153026090 27.6277885617 A1 A' (1) + 134 198 1.0222005441 27.8154909178 A2 A'' (2) + 135 86 1.0441035427 28.4115018094 A1 A' (1) + 136 87 1.0774714027 29.3194874401 E A' (1) + 137 199 1.0774714029 29.3194874466 E A'' (2) + 138 200 1.1256047270 30.6292617839 A2 A'' (2) + 139 88 1.1292383034 30.7281364230 A1 A' (1) + 140 89 1.1621868304 31.6247114253 E A' (1) + 141 201 1.1621868304 31.6247114255 E A'' (2) + 142 202 1.1842968112 32.2263545894 E A'' (2) + 143 90 1.1842968112 32.2263545895 E A' (1) + 144 91 1.1844938962 32.2317175453 A1 A' (1) + 145 203 1.1954488629 32.5298173424 A2 A'' (2) + 146 92 1.2022692617 32.7154098312 E A' (1) + 147 204 1.2022692619 32.7154098361 E A'' (2) + 148 93 1.2485665482 33.9752230429 E A' (1) + 149 205 1.2485665482 33.9752230432 E A'' (2) + 150 94 1.2713889162 34.5962512485 A1 A' (1) + 151 95 1.2834142462 34.9234771157 E A' (1) + 152 206 1.2834142464 34.9234771193 E A'' (2) + 153 96 1.3169590801 35.8362784494 E A' (1) + 154 207 1.3169590801 35.8362784499 E A'' (2) + 155 97 1.3470322152 36.6546100596 A1 A' (1) + 156 98 1.3477086521 36.6730168443 E A' (1) + 157 208 1.3477086521 36.6730168446 E A'' (2) + 158 99 1.4232484833 38.7285601533 A1 A' (1) + 159 100 1.4299419098 38.9106975482 E A' (1) + 160 209 1.4299419103 38.9106975598 E A'' (2) + 161 101 1.4467700454 39.3686143981 E A' (1) + 162 210 1.4467700455 39.3686144002 E A'' (2) + 163 102 1.4738940295 40.1066955269 A1 A' (1) + 164 103 1.4845684767 40.3971620022 A1 A' (1) + 165 104 1.5248049976 41.4920533988 E A' (1) + 166 211 1.5248049976 41.4920533997 E A'' (2) + 167 212 1.5543971395 42.2972965198 A2 A'' (2) + 168 105 1.5748219584 42.8530840963 E A' (1) + 169 213 1.5748219597 42.8530841308 E A'' (2) + 170 106 1.6395873020 44.6154386927 A1 A' (1) + 171 214 1.6539803602 45.0070937168 A2 A'' (2) + 172 107 1.6615774592 45.2138212918 A1 A' (1) + 173 108 1.6621413302 45.2291650016 E A' (1) + 174 215 1.6621413304 45.2291650056 E A'' (2) + 175 109 1.7075875980 46.4658208184 E A' (1) + 176 216 1.7075875983 46.4658208257 E A'' (2) + 177 110 1.7251932792 46.9448957584 E A' (1) + 178 217 1.7251932793 46.9448957623 E A'' (2) + 179 111 1.7674779032 48.0955188746 E A' (1) + 180 218 1.7674779032 48.0955188748 E A'' (2) + 181 112 1.8458222676 50.2273774125 E A' (1) + 182 219 1.8458222683 50.2273774302 E A'' (2) + 183 113 1.8589405199 50.5843432047 E A' (1) + 184 220 1.8589405204 50.5843432174 E A'' (2) + 185 114 1.8743253526 51.0029857860 A1 A' (1) + 186 221 1.8754010596 51.0322572618 A2 A'' (2) + 187 115 1.9102253432 51.9798741955 A1 A' (1) + 188 222 1.9423284125 52.8534431211 E A'' (2) + 189 116 1.9423284125 52.8534431211 E A' (1) + 190 117 1.9518403076 53.1122749445 E A' (1) + 191 223 1.9518403078 53.1122749506 E A'' (2) + 192 118 2.1004795491 57.1569543331 E A' (1) + 193 224 2.1004795506 57.1569543764 E A'' (2) + 194 119 2.1237212412 57.7893929291 A1 A' (1) + 195 120 2.1837953454 59.4240924109 A1 A' (1) + 196 121 2.2273853634 60.6102371029 E A' (1) + 197 225 2.2273853635 60.6102371053 E A'' (2) + 198 122 2.2841590797 62.1551284645 A1 A' (1) + 199 123 2.3580910474 64.1669195833 E A' (1) + 200 226 2.3580910474 64.1669195835 E A'' (2) + 201 124 2.4748880329 67.3451271344 A1 A' (1) + 202 227 2.6187125669 71.2587916732 A2 A'' (2) + 203 125 2.6801684033 72.9310899985 E A' (1) + 204 228 2.6801684039 72.9310900159 E A'' (2) + 205 126 2.7690741223 75.3503376061 E A' (1) + 206 229 2.7690741224 75.3503376076 E A'' (2) + 207 127 2.8576435770 77.7604349933 A1 A' (1) + 208 128 3.0013474933 81.6708173575 A1 A' (1) + 209 129 3.0860126679 83.9746738828 E A' (1) + 210 230 3.0860126680 83.9746738852 E A'' (2) + 211 130 3.1266773217 85.0812153694 A1 A' (1) + 212 131 3.2012894935 87.1115157818 A1 A' (1) + 213 231 3.5927675135 97.7641742774 A2 A'' (2) + 214 232 3.5983112934 97.9150281980 E A'' (2) + 215 132 3.5983112935 97.9150281988 E A' (1) + 216 133 3.6350014397 98.9134178355 E A' (1) + 217 233 3.6350014397 98.9134178360 E A'' (2) + 218 134 3.6383016993 99.0032224635 A1 A' (1) + 219 135 3.6477892788 99.2613926290 E A' (1) + 220 234 3.6477892789 99.2613926305 E A'' (2) + 221 136 3.6599448984 99.5921638539 E A' (1) + 222 235 3.6599448984 99.5921638540 E A'' (2) + 223 137 3.6709663046 99.8920715625 A1 A' (1) + 224 138 3.7500914169 102.0451753311 A1 A' (1) + 225 139 3.7577180380 102.2527062416 E A' (1) + 226 236 3.7577180380 102.2527062418 E A'' (2) + 227 140 3.7753340005 102.7320609507 E A' (1) + 228 237 3.7753340005 102.7320609519 E A'' (2) + 229 141 3.8016190986 103.4473148333 E A' (1) + 230 238 3.8016190986 103.4473148333 E A'' (2) + 231 239 3.8288060354 104.1871089938 A2 A'' (2) + 232 142 4.0776276360 110.9578889664 A1 A' (1) + 233 143 4.1272156122 112.3072463990 E A' (1) + 234 240 4.1272156123 112.3072463999 E A'' (2) + 235 144 4.1666839816 113.3812353301 A1 A' (1) + 236 145 4.2210345235 114.8601887624 A1 A' (1) + 237 146 4.2693199510 116.1741020436 E A' (1) + 238 241 4.2693199510 116.1741020439 E A'' (2) + 239 147 4.5088704872 122.6926035281 E A' (1) + 240 242 4.5088704873 122.6926035299 E A'' (2) + 241 148 4.6330347433 126.0712847057 A1 A' (1) + 242 243 4.6719185575 127.1293670805 A2 A'' (2) + 243 149 4.8284528342 131.3888813009 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 144.81/ 63.57 seconds. +--executable xvscf finished with status 0 in 63.59 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69328862 AO integrals were read. + 51785085 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48059335 AO integrals were read. + 38148948 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94256076 AO integrals were read. + 74914707 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5080885 1 114 2.1004795 1 + 2 -1.5043209 1 115 2.1237212 1 + 3 -1.5042685 1 116 2.1837953 1 + 4 -0.8442922 1 117 2.2273854 1 + 5 -0.8100186 1 118 2.2841591 1 + 6 -0.8062210 1 119 2.3580910 1 + 7 -0.7077685 1 120 2.4748880 1 + 8 -0.6597773 1 121 2.6801684 1 + 9 -0.6437523 1 122 2.7690741 1 + 10 -0.6392057 1 123 2.8576436 1 + 11 -0.6328347 1 124 3.0013475 1 + 12 -0.6188582 1 125 3.0860127 1 + 13 -0.6028022 1 126 3.1266773 1 + 14 -0.4964319 1 127 3.2012895 1 + 15 -0.3401669 1 128 3.5983113 1 + 16 -1.5042685 2 129 3.6350014 1 + 17 -0.8100186 2 130 3.6383017 1 + 18 -0.6597773 2 131 3.6477893 1 + 19 -0.6437523 2 132 3.6599449 1 + 20 -0.6339517 2 133 3.6709663 1 + 21 -0.6328347 2 134 3.7500914 1 + 22 -0.6188582 2 135 3.7577180 1 + 23 -0.4964319 2 136 3.7753340 1 + 24 -0.3401669 2 137 3.8016191 1 + 25 0.0083993 1 138 4.0776276 1 + 26 0.0270052 1 139 4.1272156 1 + 27 0.0307992 1 140 4.1666840 1 + 28 0.0372064 1 141 4.2210345 1 + 29 0.0817423 1 142 4.2693200 1 + 30 0.0818308 1 143 4.5088705 1 + 31 0.0857207 1 144 4.6330347 1 + 32 0.0940341 1 145 4.8284528 1 + 33 0.1095433 1 146 0.0307992 2 + 34 0.1175168 1 147 0.0817423 2 + 35 0.1223845 1 148 0.0857207 2 + 36 0.1374573 1 149 0.1095433 2 + 37 0.1402587 1 150 0.1175168 2 + 38 0.1434013 1 151 0.1269947 2 + 39 0.1447437 1 152 0.1402587 2 + 40 0.1549571 1 153 0.1434013 2 + 41 0.1734619 1 154 0.1526028 2 + 42 0.1822333 1 155 0.1549571 2 + 43 0.2088588 1 156 0.1734619 2 + 44 0.2322800 1 157 0.1822333 2 + 45 0.2374525 1 158 0.2322800 2 + 46 0.2516286 1 159 0.2545085 2 + 47 0.2545085 1 160 0.2996829 2 + 48 0.2715502 1 161 0.3220507 2 + 49 0.2996829 1 162 0.3564246 2 + 50 0.3053521 1 163 0.3601385 2 + 51 0.3220507 1 164 0.3794861 2 + 52 0.3288842 1 165 0.3855107 2 + 53 0.3413606 1 166 0.4529036 2 + 54 0.3601385 1 167 0.4875841 2 + 55 0.3791025 1 168 0.4953586 2 + 56 0.3794861 1 169 0.5143279 2 + 57 0.3855107 1 170 0.5522355 2 + 58 0.4175138 1 171 0.6022802 2 + 59 0.4529036 1 172 0.6130499 2 + 60 0.4601262 1 173 0.6665770 2 + 61 0.4875841 1 174 0.6800137 2 + 62 0.5126167 1 175 0.7289799 2 + 63 0.5143279 1 176 0.7486057 2 + 64 0.5522355 1 177 0.8337942 2 + 65 0.6022802 1 178 0.9123801 2 + 66 0.6085766 1 179 0.9403016 2 + 67 0.6130499 1 180 1.0090606 2 + 68 0.6468714 1 181 1.0222005 2 + 69 0.6665770 1 182 1.0774714 2 + 70 0.6758257 1 183 1.1256047 2 + 71 0.7289799 1 184 1.1621868 2 + 72 0.7405959 1 185 1.1842968 2 + 73 0.7486057 1 186 1.1954489 2 + 74 0.8006744 1 187 1.2022693 2 + 75 0.8337942 1 188 1.2485665 2 + 76 0.8928222 1 189 1.2834142 2 + 77 0.9063489 1 190 1.3169591 2 + 78 0.9123801 1 191 1.3477087 2 + 79 0.9403016 1 192 1.4299419 2 + 80 1.0090606 1 193 1.4467700 2 + 81 1.0153026 1 194 1.5248050 2 + 82 1.0441035 1 195 1.5543971 2 + 83 1.0774714 1 196 1.5748220 2 + 84 1.1292383 1 197 1.6539804 2 + 85 1.1621868 1 198 1.6621413 2 + 86 1.1842968 1 199 1.7075876 2 + 87 1.1844939 1 200 1.7251933 2 + 88 1.2022693 1 201 1.7674779 2 + 89 1.2485665 1 202 1.8458223 2 + 90 1.2713889 1 203 1.8589405 2 + 91 1.2834142 1 204 1.8754011 2 + 92 1.3169591 1 205 1.9423284 2 + 93 1.3470322 1 206 1.9518403 2 + 94 1.3477087 1 207 2.1004796 2 + 95 1.4232485 1 208 2.2273854 2 + 96 1.4299419 1 209 2.3580910 2 + 97 1.4467700 1 210 2.6187126 2 + 98 1.4738940 1 211 2.6801684 2 + 99 1.4845685 1 212 2.7690741 2 + 100 1.5248050 1 213 3.0860127 2 + 101 1.5748220 1 214 3.5927675 2 + 102 1.6395873 1 215 3.5983113 2 + 103 1.6615775 1 216 3.6350014 2 + 104 1.6621413 1 217 3.6477893 2 + 105 1.7075876 1 218 3.6599449 2 + 106 1.7251933 1 219 3.7577180 2 + 107 1.7674779 1 220 3.7753340 2 + 108 1.8458223 1 221 3.8016191 2 + 109 1.8589405 1 222 3.8288060 2 + 110 1.8743254 1 223 4.1272156 2 + 111 1.9102253 1 224 4.2693200 2 + 112 1.9423284 1 225 4.5088705 2 + 113 1.9518403 1 226 4.6719186 2 +------------------------------------------------------------------------ + -1.5080884665730914 -1.5043208836497131 -1.5042685160376006 -0.84429215357716603 -0.81001863889577430 -0.80622104433289798 -0.70776847212789806 -0.65977728771973199 -0.64375228308192511 -0.63920572162950984 -0.63283471870385943 -0.61885821739113145 -0.60280219510013333 -0.49643185724611533 -0.34016690533180638 -1.5042685160386480 -0.81001863889673542 -0.65977728772018718 -0.64375228308103360 -0.63395174413066946 -0.63283471870438501 -0.61885821739170566 -0.49643185724528671 -0.34016690532558547 8.3992950086983400E-003 2.7005170971225834E-002 3.0799161909058875E-002 3.7206416103305398E-002 8.1742314807012342E-002 8.1830784252377664E-002 8.5720735020826749E-002 9.4034119023063065E-002 0.10954329626096244 0.11751679369357863 0.12238451698786081 0.13745726598131783 0.14025865267788762 0.14340125008201804 0.14474372874240790 0.15495712094541397 0.17346190975198719 0.18223325235776547 0.20885877524823077 0.23227997507661574 0.23745253697167235 0.25162864351628617 0.25450850552901377 0.27155021198236373 0.29968285700264818 0.30535208882475662 0.32205071661551560 0.32888420520645040 0.34136064886016981 0.36013850720379698 0.37910247163856531 0.37948609935145539 0.38551072305145978 0.41751384444291179 0.45290357453583979 0.46012616737430634 0.48758410006443653 0.51261670671385617 0.51432792891244528 0.55223553054498375 0.60228017749493779 0.60857660807797198 0.61304991012050214 0.64687143164408145 0.66657697697445228 0.67582569651619839 0.72897988333170938 0.74059587290143436 0.74860567486689888 0.80067435524153185 0.83379419107552755 0.89282219339861546 0.90634894027228230 0.91238005013155987 0.94030156154820554 1.0090605794499321 1.0153026090426807 1.0441035426879968 1.0774714026510990 1.1292383033702069 1.1621868304319294 1.1842968112190038 1.1844938962323153 1.2022692617390796 1.2485665481790944 1.2713889161721481 1.2834142462474116 1.3169590800527549 1.3470322151859762 1.3477086521193533 1.4232484833279009 1.4299419098348547 1.4467700454412247 1.4738940294708160 1.4845684766701392 1.5248049975589058 1.5748219583823309 1.6395873020058072 1.6615774592271000 1.6621413302202057 1.7075875980068589 1.7251932791616487 1.7674779031864274 1.8458222676217848 1.8589405198981155 1.8743253526035293 1.9102253432475156 1.9423284124954143 1.9518403075574851 2.1004795490516766 2.1237212412043105 2.1837953454027055 2.2273853633950895 2.2841590797075977 2.3580910474139469 2.4748880328659690 2.6801684032899478 2.7690741223429884 2.8576435769623671 3.0013474933243303 3.0860126678757904 3.1266773217200026 3.2012894934929004 3.5983112934584991 3.6350014397091410 3.6383016992615946 3.6477892788442730 3.6599448984241394 3.6709663045828322 3.7500914169301365 3.7577180380191590 3.7753340005006075 3.8016190986179308 4.0776276360295913 4.1272156122364789 4.1666839816046073 4.2210345234570550 4.2693199509864099 4.5088704871969014 4.6330347433079782 4.8284528342261801 3.0799161909590467E-002 8.1742314797280377E-002 8.5720735025749895E-002 0.10954329626481053 0.11751679369627158 0.12699465669501328 0.14025865266206416 0.14340125009033058 0.15260283239537564 0.15495712093696171 0.17346190974811129 0.18223325241476812 0.23227997504716613 0.25450850559441324 0.29968285700530156 0.32205071660557555 0.35642464526599521 0.36013850720228507 0.37948609933712579 0.38551072312818307 0.45290357462474801 0.48758410007153036 0.49535863282812531 0.51432792894180746 0.55223553061222697 0.60228017751503116 0.61304991021575039 0.66657697702070129 0.68001374240344903 0.72897988336259467 0.74860567488743401 0.83379419141966205 0.91238005022163304 0.94030156155247147 1.0090605796955610 1.0222005441208106 1.0774714028911714 1.1256047270248577 1.1621868304400746 1.1842968112177148 1.1954488628598339 1.2022692619182909 1.2485665481885293 1.2834142463821532 1.3169590800715356 1.3477086521304098 1.4299419102597215 1.4467700455176495 1.5248049975903135 1.5543971395363338 1.5748219596506370 1.6539803601749827 1.6621413303657369 1.7075875982727102 1.7251932793075486 1.7674779031906980 1.8458222682729351 1.8589405203643261 1.8754010596098765 1.9423284124949727 1.9518403077798154 2.1004795506422855 2.2273853634837830 2.3580910474215404 2.6187125669308227 2.6801684039315066 2.7690741224000730 3.0860126679647029 3.5927675135196231 3.5983112934289943 3.6350014397266461 3.6477892788971569 3.6599448984274132 3.7577180380256761 3.7753340005447820 3.8016190986194709 3.8288060354116391 4.1272156122701054 4.2693199509988373 4.5088704872633096 4.6719185574572188 + @CHECKOUT-I, Total execution time (CPU/WALL): 783.72/ 171.76 seconds. +--executable xvtran finished with status 0 in 171.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306319 + PPPH 49807213 + PPHH 5892572 + PHPH 3088962 + PHHH 730800 + HHHH 22874 + + TOTAL 164848740 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243376179688 a.u. + E2(AA) = -0.284876644080 a.u. + E2(AB) = -1.272302708558 a.u. + E2(TOT) = -1.842055996719 a.u. + Total MP2 energy = -1715.085432176406 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.04970 [ 24 24 152 152]-0.04970 [ 24 15 152 37]-0.03632 +[ 15 24 37 152]-0.03632 [ 24 24 152 150] 0.02997 [ 24 24 150 152] 0.02997 +[ 15 15 37 34] 0.02997 [ 15 15 34 37] 0.02997 [ 23 15 149 37] 0.02838 +[ 15 23 37 149] 0.02838 [ 24 14 152 33] 0.02838 [ 14 24 33 152] 0.02838 +[ 24 24 153 152]-0.02794 [ 24 24 152 153]-0.02794 [ 15 15 37 38]-0.02794 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7029953978. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 27.29/ 20.21 seconds. +--executable xintprc finished with status 0 in 20.43 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.842055996719 a.u. + The total correlation energy is -1.478731656832 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72502013E-01. + Largest element of DIIS residual : -0.72502013E-01. + The total correlation energy is -1.801883978645 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67562185E-01. + Largest element of DIIS residual : 0.18048776E-01. + The total correlation energy is -1.668960868508 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28929879E-01. + Largest element of DIIS residual : -0.13266947E-01. + The total correlation energy is -1.672716405673 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82111504E-02. + Largest element of DIIS residual : -0.59649657E-02. + The total correlation energy is -1.692408253131 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31614242E-02. + Largest element of DIIS residual : -0.29795293E-02. + The total correlation energy is -1.693579450365 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30622175E-02. + Largest element of DIIS residual : -0.23217871E-02. + The total correlation energy is -1.694522762736 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13024865E-02. + Largest element of DIIS residual : -0.68741681E-03. + The total correlation energy is -1.696422287074 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.67716390E-03. + Largest element of DIIS residual : -0.41344783E-03. + The total correlation energy is -1.695967635368 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.36145257E-03. + Largest element of DIIS residual : 0.27898727E-03. + The total correlation energy is -1.695826395152 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32852448E-03. + Largest element of DIIS residual : 0.98890108E-04. + The total correlation energy is -1.696050705334 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.80679729E-04. + Largest element of DIIS residual : 0.80483175E-04. + The total correlation energy is -1.695954921933 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52777597E-04. + Largest element of DIIS residual : 0.34536881E-04. + The total correlation energy is -1.695971723540 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26973839E-04. + Largest element of DIIS residual : 0.16672686E-04. + The total correlation energy is -1.695996792812 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15821299E-04. + Largest element of DIIS residual : 0.12184426E-04. + The total correlation energy is -1.695982176557 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12398065E-04. + Largest element of DIIS residual : 0.10176447E-04. + The total correlation energy is -1.695979302801 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10705485E-04. + Largest element of DIIS residual : -0.65160203E-05. + The total correlation energy is -1.695984684535 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.79440748E-05. + Largest element of DIIS residual : 0.79225613E-05. + The total correlation energy is -1.695976689438 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.31918332E-05. + Largest element of DIIS residual : -0.23126219E-05. + The total correlation energy is -1.695977269312 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.31291941E-05. + Largest element of DIIS residual : -0.19435392E-05. + The total correlation energy is -1.695977602240 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12571287E-05. + Largest element of DIIS residual : -0.12611313E-05. + The total correlation energy is -1.695975584282 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10843359E-05. + Largest element of DIIS residual : -0.79321112E-06. + The total correlation energy is -1.695975206440 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.70817549E-06. + Largest element of DIIS residual : -0.54442833E-06. + The total correlation energy is -1.695975330870 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.37788647E-06. + Largest element of DIIS residual : 0.22767569E-06. + The total correlation energy is -1.695974946472 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.26339294E-06. + Largest element of DIIS residual : -0.31577961E-06. + The total correlation energy is -1.695975018691 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18518799E-06. + Largest element of DIIS residual : 0.59113106E-07. + The total correlation energy is -1.695975068470 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.58291748E-07. + Largest element of DIIS residual : -0.68350415E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695975036746 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08447 [ 14 33 ]-0.08447 [ 14 31 ] 0.07274 +[ 23 148 ] 0.07274 [ 13 48 ] 0.06395 [ 13 45 ]-0.05857 +[ 14 34 ] 0.05621 [ 23 150 ] 0.05621 [ 13 52 ]-0.05538 +[ 18 149 ]-0.05160 [ 8 33 ]-0.05160 [ 13 28 ] 0.05105 +[ 20 151 ] 0.04941 [ 13 25 ]-0.04911 [ 13 58 ]-0.04617 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3083378278. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.03625 [ 24 24 152 152]-0.03625 [ 20 20 151 151]-0.02703 +[ 23 23 149 149]-0.02586 [ 14 14 33 33]-0.02586 [ 19 19 151 151]-0.02389 +[ 9 9 151 151]-0.02389 [ 24 24 152 150] 0.02205 [ 24 24 150 152] 0.02205 +[ 15 15 37 34] 0.02205 [ 15 15 34 37] 0.02205 [ 8 8 41 41]-0.02087 +[ 18 18 156 156]-0.02087 [ 12 12 41 41]-0.02060 [ 22 22 156 156]-0.02060 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6935727265. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.842055996719 -1715.085432176406 DIIS + 1 -1.478731656832 -1714.722107836519 DIIS + 2 -1.801883978645 -1715.045260158332 DIIS + 3 -1.668960868508 -1714.912337048196 DIIS + 4 -1.672716405673 -1714.916092585361 DIIS + 5 -1.692408253131 -1714.935784432819 DIIS + 6 -1.693579450365 -1714.936955630052 DIIS + 7 -1.694522762736 -1714.937898942424 DIIS + 8 -1.696422287074 -1714.939798466762 DIIS + 9 -1.695967635368 -1714.939343815056 DIIS + 10 -1.695826395152 -1714.939202574840 DIIS + 11 -1.696050705334 -1714.939426885022 DIIS + 12 -1.695954921933 -1714.939331101621 DIIS + 13 -1.695971723540 -1714.939347903228 DIIS + 14 -1.695996792812 -1714.939372972500 DIIS + 15 -1.695982176557 -1714.939358356245 DIIS + 16 -1.695979302801 -1714.939355482489 DIIS + 17 -1.695984684535 -1714.939360864223 DIIS + 18 -1.695976689438 -1714.939352869126 DIIS + 19 -1.695977269312 -1714.939353449000 DIIS + 20 -1.695977602240 -1714.939353781928 DIIS + 21 -1.695975584282 -1714.939351763969 DIIS + 22 -1.695975206440 -1714.939351386128 DIIS + 23 -1.695975330870 -1714.939351510557 DIIS + 24 -1.695974946472 -1714.939351126160 DIIS + 25 -1.695975018691 -1714.939351198379 DIIS + 26 -1.695975036746 -1714.939351216434 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939351216434 + E(CCSD + T(CCSD)) = -1715.083136580343 + E(CCSD(T)) = -1715.048710292723 + @CHECKOUT-I, Total execution time (CPU/WALL): 133311.90/ 4327.02 seconds. +--executable xvcc finished with status 0 in 4327.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47890731E-01. + Largest element of DIIS residual : 0.47890731E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46621160E-01. + Largest element of DIIS residual : -0.73721237E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53401558E-02. + Largest element of DIIS residual : 0.22532409E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12597828E-02. + Largest element of DIIS residual : -0.14728196E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.70839452E-03. + Largest element of DIIS residual : 0.54205428E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45154251E-03. + Largest element of DIIS residual : -0.37440689E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17327245E-03. + Largest element of DIIS residual : -0.17682167E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10318376E-03. + Largest element of DIIS residual : 0.10223024E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75988466E-04. + Largest element of DIIS residual : 0.55313140E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31905641E-04. + Largest element of DIIS residual : 0.20001195E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23881178E-04. + Largest element of DIIS residual : 0.18853075E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.88775694E-05. + Largest element of DIIS residual : 0.82677585E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.90906070E-05. + Largest element of DIIS residual : 0.44135092E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30722977E-05. + Largest element of DIIS residual : -0.27045754E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.16710951E-05. + Largest element of DIIS residual : 0.15342856E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13038631E-05. + Largest element of DIIS residual : 0.95144137E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73019018E-06. + Largest element of DIIS residual : 0.54946425E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58399700E-06. + Largest element of DIIS residual : 0.45283880E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28283800E-06. + Largest element of DIIS residual : -0.25286864E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27764564E-06. + Largest element of DIIS residual : 0.16585977E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10131916E-06. + Largest element of DIIS residual : -0.91694102E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4975.39/ 267.84 seconds. +--executable xlambda finished with status 0 in 267.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.06 seconds. +--executable xprepfc2f finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243376179687857 0.0000000000D+00 + + + calling reload -8942767153638 -8942767153881 -8942767078949 -8942767019900 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000355 + E(SCF)= -1713.243376179687857 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3627629441 -7112.0423489558 A1 A' (1) + 2 2 -31.9332458991 -868.9477973673 A1 A' (1) + 3 3 -27.4190932159 -746.1114579783 A1 A' (1) + 4 4 -27.4091140572 -745.8399112657 E A' (1) + 5 150 -27.4091140572 -745.8399112656 E A'' (2) + 6 5 -20.6758091924 -562.6173710396 A1 A' (1) + 7 151 -20.6724810771 -562.5268084181 A'' (2) + 8 6 -20.6724810771 -562.5268084181 A' (1) + 9 7 -20.6724807362 -562.5267991418 A' (1) + 10 8 -11.4015684688 -310.2524509664 A1 A' (1) + 11 9 -11.4013605325 -310.2467927325 A' (1) + 12 152 -11.4013570886 -310.2466990187 A'' (2) + 13 10 -11.4013570886 -310.2466990186 A' (1) + 14 11 -4.1253473484 -112.2564083566 A1 A' (1) + 15 12 -2.7142882216 -73.8595374549 A1 A' (1) + 16 13 -2.7024248098 -73.5367176081 E A' (1) + 17 153 -2.7024248098 -73.5367176081 E A'' (2) + 18 14 -1.5080884666 -41.0371734650 A1 A' (1) + 19 15 -1.5043208836 -40.9346523216 A1 A' (1) + 20 154 -1.5042685160 -40.9332273265 E A'' (2) + 21 16 -1.5042685160 -40.9332273264 E A' (1) + 22 17 -0.8442921536 -22.9743574926 A1 A' (1) + 23 155 -0.8100186389 -22.0417277442 E A'' (2) + 24 18 -0.8100186389 -22.0417277441 E A' (1) + 25 19 -0.8062210443 -21.9383899425 A1 A' (1) + 26 20 -0.7077684721 -19.2593592535 A1 A' (1) + 27 156 -0.6597772877 -17.9534527348 E A'' (2) + 28 21 -0.6597772877 -17.9534527348 E A' (1) + 29 22 -0.6437522831 -17.5173901896 E A' (1) + 30 157 -0.6437522831 -17.5173901895 E A'' (2) + 31 23 -0.6392057216 -17.3936719627 A1 A' (1) + 32 158 -0.6339517441 -17.2507039666 A2 A'' (2) + 33 159 -0.6328347187 -17.2203081595 E A'' (2) + 34 24 -0.6328347187 -17.2203081595 E A' (1) + 35 160 -0.6188582174 -16.8399882237 E A'' (2) + 36 25 -0.6188582174 -16.8399882237 E A' (1) + 37 26 -0.6028021951 -16.4030816452 A1 A' (1) + 38 27 -0.4964318572 -13.5085975995 E A' (1) + 39 161 -0.4964318572 -13.5085975995 E A'' (2) + 40 28 -0.3401669053 -9.2564120810 E A' (1) + 41 162 -0.3401669053 -9.2564120808 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0083992950 0.2285564368 A1 A' (1) + 43 30 0.0270051710 0.7348480611 A1 A' (1) + 44 31 0.0307991619 0.8380878031 E A' (1) + 45 163 0.0307991619 0.8380878031 E A'' (2) + 46 32 0.0372064161 1.0124380535 A1 A' (1) + 47 164 0.0817423148 2.2243214680 E A'' (2) + 48 33 0.0817423148 2.2243214682 E A' (1) + 49 34 0.0818307843 2.2267288442 A1 A' (1) + 50 35 0.0857207350 2.3325797860 E A' (1) + 51 165 0.0857207350 2.3325797861 E A'' (2) + 52 36 0.0940341190 2.5587984654 A1 A' (1) + 53 37 0.1095432963 2.9808246335 E A' (1) + 54 166 0.1095432963 2.9808246336 E A'' (2) + 55 38 0.1175167937 3.1977945291 E A' (1) + 56 167 0.1175167937 3.1977945292 E A'' (2) + 57 39 0.1223845170 3.3302520140 A1 A' (1) + 58 168 0.1269946567 3.4557002931 A2 A'' (2) + 59 40 0.1374572660 3.7404023657 A1 A' (1) + 60 169 0.1402586527 3.8166319728 E A'' (2) + 61 41 0.1402586527 3.8166319732 E A' (1) + 62 42 0.1434012501 3.9021463960 E A' (1) + 63 170 0.1434012501 3.9021463962 E A'' (2) + 64 43 0.1447437287 3.9386770976 A1 A' (1) + 65 171 0.1526028324 4.1525341802 A2 A'' (2) + 66 172 0.1549571209 4.2165976284 E A'' (2) + 67 44 0.1549571209 4.2165976286 E A' (1) + 68 173 0.1734619097 4.7201385315 E A'' (2) + 69 45 0.1734619098 4.7201385316 E A' (1) + 70 46 0.1822332524 4.9588188981 E A' (1) + 71 174 0.1822332524 4.9588188997 E A'' (2) + 72 47 0.2088587752 5.6833362097 A1 A' (1) + 73 175 0.2322799750 6.3206594572 E A'' (2) + 74 48 0.2322799751 6.3206594580 E A' (1) + 75 49 0.2374525370 6.4614120228 A1 A' (1) + 76 50 0.2516286435 6.8471634931 A1 A' (1) + 77 51 0.2545085055 6.9255285225 E A' (1) + 78 176 0.2545085056 6.9255285243 E A'' (2) + 79 52 0.2715502120 7.3892569306 A1 A' (1) + 80 53 0.2996828570 8.1547851203 E A' (1) + 81 177 0.2996828570 8.1547851204 E A'' (2) + 82 54 0.3053520888 8.3090527610 A1 A' (1) + 83 178 0.3220507166 8.7634455238 E A'' (2) + 84 55 0.3220507166 8.7634455241 E A' (1) + 85 56 0.3288842052 8.9493942021 A1 A' (1) + 86 57 0.3413606489 9.2888954938 A1 A' (1) + 87 179 0.3564246453 9.6988076755 A2 A'' (2) + 88 180 0.3601385072 9.7998669966 E A'' (2) + 89 58 0.3601385072 9.7998669966 E A' (1) + 90 59 0.3791024716 10.3159027036 A1 A' (1) + 91 181 0.3794860993 10.3263417440 E A'' (2) + 92 60 0.3794860994 10.3263417444 E A' (1) + 93 61 0.3855107231 10.4902800898 E A' (1) + 94 182 0.3855107231 10.4902800919 E A'' (2) + 95 62 0.4175138444 11.3611292959 A1 A' (1) + 96 63 0.4529035745 12.3241328099 E A' (1) + 97 183 0.4529035746 12.3241328123 E A'' (2) + 98 64 0.4601261674 12.5206695528 A1 A' (1) + 99 65 0.4875841001 13.2678378866 E A' (1) + 100 184 0.4875841001 13.2678378868 E A'' (2) + 101 185 0.4953586328 13.4793936784 A2 A'' (2) + 102 66 0.5126167067 13.9490097436 A1 A' (1) + 103 67 0.5143279289 13.9955744670 E A' (1) + 104 186 0.5143279289 13.9955744678 E A'' (2) + 105 68 0.5522355305 15.0270927488 E A' (1) + 106 187 0.5522355306 15.0270927506 E A'' (2) + 107 69 0.6022801775 16.3888768240 E A' (1) + 108 188 0.6022801775 16.3888768246 E A'' (2) + 109 70 0.6085766081 16.5602114107 A1 A' (1) + 110 71 0.6130499101 16.6819361476 E A' (1) + 111 189 0.6130499102 16.6819361502 E A'' (2) + 112 72 0.6468714316 17.6022665370 A1 A' (1) + 113 73 0.6665769770 18.1384816861 E A' (1) + 114 190 0.6665769770 18.1384816873 E A'' (2) + 115 74 0.6758256965 18.3901521395 A1 A' (1) + 116 191 0.6800137424 18.5041146618 A2 A'' (2) + 117 75 0.7289798833 19.8365510962 E A' (1) + 118 192 0.7289798834 19.8365510971 E A'' (2) + 119 76 0.7405958729 20.1526382420 A1 A' (1) + 120 77 0.7486056749 20.3705960342 E A' (1) + 121 193 0.7486056749 20.3705960348 E A'' (2) + 122 78 0.8006743552 21.7874568590 A1 A' (1) + 123 79 0.8337941911 22.6886934100 E A' (1) + 124 194 0.8337941914 22.6886934194 E A'' (2) + 125 80 0.8928221934 24.2949270126 A1 A' (1) + 126 81 0.9063489403 24.6630085079 A1 A' (1) + 127 82 0.9123800501 24.8271233506 E A' (1) + 128 195 0.9123800502 24.8271233531 E A'' (2) + 129 83 0.9403015615 25.5869063029 E A' (1) + 130 196 0.9403015616 25.5869063030 E A'' (2) + 131 84 1.0090605794 27.4579343012 E A' (1) + 132 197 1.0090605797 27.4579343079 E A'' (2) + 133 85 1.0153026090 27.6277885617 A1 A' (1) + 134 198 1.0222005441 27.8154909178 A2 A'' (2) + 135 86 1.0441035427 28.4115018094 A1 A' (1) + 136 87 1.0774714027 29.3194874401 E A' (1) + 137 199 1.0774714029 29.3194874466 E A'' (2) + 138 200 1.1256047270 30.6292617839 A2 A'' (2) + 139 88 1.1292383034 30.7281364230 A1 A' (1) + 140 89 1.1621868304 31.6247114253 E A' (1) + 141 201 1.1621868304 31.6247114255 E A'' (2) + 142 202 1.1842968112 32.2263545894 E A'' (2) + 143 90 1.1842968112 32.2263545895 E A' (1) + 144 91 1.1844938962 32.2317175453 A1 A' (1) + 145 203 1.1954488629 32.5298173424 A2 A'' (2) + 146 92 1.2022692617 32.7154098312 E A' (1) + 147 204 1.2022692619 32.7154098361 E A'' (2) + 148 93 1.2485665482 33.9752230429 E A' (1) + 149 205 1.2485665482 33.9752230432 E A'' (2) + 150 94 1.2713889162 34.5962512485 A1 A' (1) + 151 95 1.2834142462 34.9234771157 E A' (1) + 152 206 1.2834142464 34.9234771193 E A'' (2) + 153 96 1.3169590801 35.8362784494 E A' (1) + 154 207 1.3169590801 35.8362784499 E A'' (2) + 155 97 1.3470322152 36.6546100596 A1 A' (1) + 156 98 1.3477086521 36.6730168443 E A' (1) + 157 208 1.3477086521 36.6730168446 E A'' (2) + 158 99 1.4232484833 38.7285601533 A1 A' (1) + 159 100 1.4299419098 38.9106975482 E A' (1) + 160 209 1.4299419103 38.9106975598 E A'' (2) + 161 101 1.4467700454 39.3686143981 E A' (1) + 162 210 1.4467700455 39.3686144002 E A'' (2) + 163 102 1.4738940295 40.1066955269 A1 A' (1) + 164 103 1.4845684767 40.3971620022 A1 A' (1) + 165 104 1.5248049976 41.4920533988 E A' (1) + 166 211 1.5248049976 41.4920533997 E A'' (2) + 167 212 1.5543971395 42.2972965198 A2 A'' (2) + 168 105 1.5748219584 42.8530840963 E A' (1) + 169 213 1.5748219597 42.8530841308 E A'' (2) + 170 106 1.6395873020 44.6154386927 A1 A' (1) + 171 214 1.6539803602 45.0070937168 A2 A'' (2) + 172 107 1.6615774592 45.2138212918 A1 A' (1) + 173 108 1.6621413302 45.2291650016 E A' (1) + 174 215 1.6621413304 45.2291650056 E A'' (2) + 175 109 1.7075875980 46.4658208184 E A' (1) + 176 216 1.7075875983 46.4658208257 E A'' (2) + 177 110 1.7251932792 46.9448957584 E A' (1) + 178 217 1.7251932793 46.9448957623 E A'' (2) + 179 111 1.7674779032 48.0955188746 E A' (1) + 180 218 1.7674779032 48.0955188748 E A'' (2) + 181 112 1.8458222676 50.2273774125 E A' (1) + 182 219 1.8458222683 50.2273774302 E A'' (2) + 183 113 1.8589405199 50.5843432047 E A' (1) + 184 220 1.8589405204 50.5843432174 E A'' (2) + 185 114 1.8743253526 51.0029857860 A1 A' (1) + 186 221 1.8754010596 51.0322572618 A2 A'' (2) + 187 115 1.9102253432 51.9798741955 A1 A' (1) + 188 222 1.9423284125 52.8534431211 E A'' (2) + 189 116 1.9423284125 52.8534431211 E A' (1) + 190 117 1.9518403076 53.1122749445 E A' (1) + 191 223 1.9518403078 53.1122749506 E A'' (2) + 192 118 2.1004795491 57.1569543331 E A' (1) + 193 224 2.1004795506 57.1569543764 E A'' (2) + 194 119 2.1237212412 57.7893929291 A1 A' (1) + 195 120 2.1837953454 59.4240924109 A1 A' (1) + 196 121 2.2273853634 60.6102371029 E A' (1) + 197 225 2.2273853635 60.6102371053 E A'' (2) + 198 122 2.2841590797 62.1551284645 A1 A' (1) + 199 123 2.3580910474 64.1669195833 E A' (1) + 200 226 2.3580910474 64.1669195835 E A'' (2) + 201 124 2.4748880329 67.3451271344 A1 A' (1) + 202 227 2.6187125669 71.2587916732 A2 A'' (2) + 203 125 2.6801684033 72.9310899985 E A' (1) + 204 228 2.6801684039 72.9310900159 E A'' (2) + 205 126 2.7690741223 75.3503376061 E A' (1) + 206 229 2.7690741224 75.3503376076 E A'' (2) + 207 127 2.8576435770 77.7604349933 A1 A' (1) + 208 128 3.0013474933 81.6708173575 A1 A' (1) + 209 129 3.0860126679 83.9746738828 E A' (1) + 210 230 3.0860126680 83.9746738852 E A'' (2) + 211 130 3.1266773217 85.0812153694 A1 A' (1) + 212 131 3.2012894935 87.1115157818 A1 A' (1) + 213 231 3.5927675135 97.7641742774 A2 A'' (2) + 214 232 3.5983112934 97.9150281980 E A'' (2) + 215 132 3.5983112935 97.9150281988 E A' (1) + 216 133 3.6350014397 98.9134178355 E A' (1) + 217 233 3.6350014397 98.9134178360 E A'' (2) + 218 134 3.6383016993 99.0032224635 A1 A' (1) + 219 135 3.6477892788 99.2613926290 E A' (1) + 220 234 3.6477892789 99.2613926305 E A'' (2) + 221 136 3.6599448984 99.5921638539 E A' (1) + 222 235 3.6599448984 99.5921638540 E A'' (2) + 223 137 3.6709663046 99.8920715625 A1 A' (1) + 224 138 3.7500914169 102.0451753311 A1 A' (1) + 225 139 3.7577180380 102.2527062416 E A' (1) + 226 236 3.7577180380 102.2527062418 E A'' (2) + 227 140 3.7753340005 102.7320609507 E A' (1) + 228 237 3.7753340005 102.7320609519 E A'' (2) + 229 141 3.8016190986 103.4473148333 E A' (1) + 230 238 3.8016190986 103.4473148333 E A'' (2) + 231 239 3.8288060354 104.1871089938 A2 A'' (2) + 232 142 4.0776276360 110.9578889664 A1 A' (1) + 233 143 4.1272156122 112.3072463990 E A' (1) + 234 240 4.1272156123 112.3072463999 E A'' (2) + 235 144 4.1666839816 113.3812353301 A1 A' (1) + 236 145 4.2210345235 114.8601887624 A1 A' (1) + 237 146 4.2693199510 116.1741020436 E A' (1) + 238 241 4.2693199510 116.1741020439 E A'' (2) + 239 147 4.5088704872 122.6926035281 E A' (1) + 240 242 4.5088704873 122.6926035299 E A'' (2) + 241 148 4.6330347433 126.0712847057 A1 A' (1) + 242 243 4.6719185575 127.1293670805 A2 A'' (2) + 243 149 4.8284528342 131.3888813009 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 18.56/ 4.27 seconds. +--executable xvscf finished with status 0 in 4.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69328862 AO integrals were read. + 72411133 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48059335 AO integrals were read. + 49893248 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94256076 AO integrals were read. + 98084544 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3627629 1 123 1.7251933 1 + 2 -31.9332459 1 124 1.7674779 1 + 3 -27.4190932 1 125 1.8458223 1 + 4 -27.4091141 1 126 1.8589405 1 + 5 -20.6758092 1 127 1.8743254 1 + 6 -20.6724811 1 128 1.9102253 1 + 7 -20.6724807 1 129 1.9423284 1 + 8 -11.4015685 1 130 1.9518403 1 + 9 -11.4013605 1 131 2.1004795 1 + 10 -11.4013571 1 132 2.1237212 1 + 11 -4.1253473 1 133 2.1837953 1 + 12 -2.7142882 1 134 2.2273854 1 + 13 -2.7024248 1 135 2.2841591 1 + 14 -1.5080885 1 136 2.3580910 1 + 15 -1.5043209 1 137 2.4748880 1 + 16 -1.5042685 1 138 2.6801684 1 + 17 -0.8442922 1 139 2.7690741 1 + 18 -0.8100186 1 140 2.8576436 1 + 19 -0.8062210 1 141 3.0013475 1 + 20 -0.7077685 1 142 3.0860127 1 + 21 -0.6597773 1 143 3.1266773 1 + 22 -0.6437523 1 144 3.2012895 1 + 23 -0.6392057 1 145 3.5983113 1 + 24 -0.6328347 1 146 3.6350014 1 + 25 -0.6188582 1 147 3.6383017 1 + 26 -0.6028022 1 148 3.6477893 1 + 27 -0.4964319 1 149 3.6599449 1 + 28 -0.3401669 1 150 3.6709663 1 + 29 -27.4091141 2 151 3.7500914 1 + 30 -20.6724811 2 152 3.7577180 1 + 31 -11.4013571 2 153 3.7753340 1 + 32 -2.7024248 2 154 3.8016191 1 + 33 -1.5042685 2 155 4.0776276 1 + 34 -0.8100186 2 156 4.1272156 1 + 35 -0.6597773 2 157 4.1666840 1 + 36 -0.6437523 2 158 4.2210345 1 + 37 -0.6339517 2 159 4.2693200 1 + 38 -0.6328347 2 160 4.5088705 1 + 39 -0.6188582 2 161 4.6330347 1 + 40 -0.4964319 2 162 4.8284528 1 + 41 -0.3401669 2 163 0.0307992 2 + 42 0.0083993 1 164 0.0817423 2 + 43 0.0270052 1 165 0.0857207 2 + 44 0.0307992 1 166 0.1095433 2 + 45 0.0372064 1 167 0.1175168 2 + 46 0.0817423 1 168 0.1269947 2 + 47 0.0818308 1 169 0.1402587 2 + 48 0.0857207 1 170 0.1434013 2 + 49 0.0940341 1 171 0.1526028 2 + 50 0.1095433 1 172 0.1549571 2 + 51 0.1175168 1 173 0.1734619 2 + 52 0.1223845 1 174 0.1822333 2 + 53 0.1374573 1 175 0.2322800 2 + 54 0.1402587 1 176 0.2545085 2 + 55 0.1434013 1 177 0.2996829 2 + 56 0.1447437 1 178 0.3220507 2 + 57 0.1549571 1 179 0.3564246 2 + 58 0.1734619 1 180 0.3601385 2 + 59 0.1822333 1 181 0.3794861 2 + 60 0.2088588 1 182 0.3855107 2 + 61 0.2322800 1 183 0.4529036 2 + 62 0.2374525 1 184 0.4875841 2 + 63 0.2516286 1 185 0.4953586 2 + 64 0.2545085 1 186 0.5143279 2 + 65 0.2715502 1 187 0.5522355 2 + 66 0.2996829 1 188 0.6022802 2 + 67 0.3053521 1 189 0.6130499 2 + 68 0.3220507 1 190 0.6665770 2 + 69 0.3288842 1 191 0.6800137 2 + 70 0.3413606 1 192 0.7289799 2 + 71 0.3601385 1 193 0.7486057 2 + 72 0.3791025 1 194 0.8337942 2 + 73 0.3794861 1 195 0.9123801 2 + 74 0.3855107 1 196 0.9403016 2 + 75 0.4175138 1 197 1.0090606 2 + 76 0.4529036 1 198 1.0222005 2 + 77 0.4601262 1 199 1.0774714 2 + 78 0.4875841 1 200 1.1256047 2 + 79 0.5126167 1 201 1.1621868 2 + 80 0.5143279 1 202 1.1842968 2 + 81 0.5522355 1 203 1.1954489 2 + 82 0.6022802 1 204 1.2022693 2 + 83 0.6085766 1 205 1.2485665 2 + 84 0.6130499 1 206 1.2834142 2 + 85 0.6468714 1 207 1.3169591 2 + 86 0.6665770 1 208 1.3477087 2 + 87 0.6758257 1 209 1.4299419 2 + 88 0.7289799 1 210 1.4467700 2 + 89 0.7405959 1 211 1.5248050 2 + 90 0.7486057 1 212 1.5543971 2 + 91 0.8006744 1 213 1.5748220 2 + 92 0.8337942 1 214 1.6539804 2 + 93 0.8928222 1 215 1.6621413 2 + 94 0.9063489 1 216 1.7075876 2 + 95 0.9123801 1 217 1.7251933 2 + 96 0.9403016 1 218 1.7674779 2 + 97 1.0090606 1 219 1.8458223 2 + 98 1.0153026 1 220 1.8589405 2 + 99 1.0441035 1 221 1.8754011 2 + 100 1.0774714 1 222 1.9423284 2 + 101 1.1292383 1 223 1.9518403 2 + 102 1.1621868 1 224 2.1004796 2 + 103 1.1842968 1 225 2.2273854 2 + 104 1.1844939 1 226 2.3580910 2 + 105 1.2022693 1 227 2.6187126 2 + 106 1.2485665 1 228 2.6801684 2 + 107 1.2713889 1 229 2.7690741 2 + 108 1.2834142 1 230 3.0860127 2 + 109 1.3169591 1 231 3.5927675 2 + 110 1.3470322 1 232 3.5983113 2 + 111 1.3477087 1 233 3.6350014 2 + 112 1.4232485 1 234 3.6477893 2 + 113 1.4299419 1 235 3.6599449 2 + 114 1.4467700 1 236 3.7577180 2 + 115 1.4738940 1 237 3.7753340 2 + 116 1.4845685 1 238 3.8016191 2 + 117 1.5248050 1 239 3.8288060 2 + 118 1.5748220 1 240 4.1272156 2 + 119 1.6395873 1 241 4.2693200 2 + 120 1.6615775 1 242 4.5088705 2 + 121 1.6621413 1 243 4.6719186 2 + 122 1.7075876 1 +------------------------------------------------------------------------ + -261.36276294412301 -31.933245899114869 -27.419093215903199 -27.409114057231481 -20.675809192398237 -20.672481077094012 -20.672480736199624 -11.401568468819550 -11.401360532536737 -11.401357088616448 -4.1253473484422125 -2.7142882215558091 -2.7024248097603962 -1.5080884665730914 -1.5043208836497131 -1.5042685160376006 -0.84429215357716603 -0.81001863889577430 -0.80622104433289798 -0.70776847212789806 -0.65977728771973199 -0.64375228308192511 -0.63920572162950984 -0.63283471870385943 -0.61885821739113145 -0.60280219510013333 -0.49643185724611533 -0.34016690533180638 -27.409114057231015 -20.672481077095078 -11.401357088617939 -2.7024248097600516 -1.5042685160386480 -0.81001863889673542 -0.65977728772018718 -0.64375228308103360 -0.63395174413066946 -0.63283471870438501 -0.61885821739170566 -0.49643185724528671 -0.34016690532558547 8.3992950086983400E-003 2.7005170971225834E-002 3.0799161909058875E-002 3.7206416103305398E-002 8.1742314807012342E-002 8.1830784252377664E-002 8.5720735020826749E-002 9.4034119023063065E-002 0.10954329626096244 0.11751679369357863 0.12238451698786081 0.13745726598131783 0.14025865267788762 0.14340125008201804 0.14474372874240790 0.15495712094541397 0.17346190975198719 0.18223325235776547 0.20885877524823077 0.23227997507661574 0.23745253697167235 0.25162864351628617 0.25450850552901377 0.27155021198236373 0.29968285700264818 0.30535208882475662 0.32205071661551560 0.32888420520645040 0.34136064886016981 0.36013850720379698 0.37910247163856531 0.37948609935145539 0.38551072305145978 0.41751384444291179 0.45290357453583979 0.46012616737430634 0.48758410006443653 0.51261670671385617 0.51432792891244528 0.55223553054498375 0.60228017749493779 0.60857660807797198 0.61304991012050214 0.64687143164408145 0.66657697697445228 0.67582569651619839 0.72897988333170938 0.74059587290143436 0.74860567486689888 0.80067435524153185 0.83379419107552755 0.89282219339861546 0.90634894027228230 0.91238005013155987 0.94030156154820554 1.0090605794499321 1.0153026090426807 1.0441035426879968 1.0774714026510990 1.1292383033702069 1.1621868304319294 1.1842968112190038 1.1844938962323153 1.2022692617390796 1.2485665481790944 1.2713889161721481 1.2834142462474116 1.3169590800527549 1.3470322151859762 1.3477086521193533 1.4232484833279009 1.4299419098348547 1.4467700454412247 1.4738940294708160 1.4845684766701392 1.5248049975589058 1.5748219583823309 1.6395873020058072 1.6615774592271000 1.6621413302202057 1.7075875980068589 1.7251932791616487 1.7674779031864274 1.8458222676217848 1.8589405198981155 1.8743253526035293 1.9102253432475156 1.9423284124954143 1.9518403075574851 2.1004795490516766 2.1237212412043105 2.1837953454027055 2.2273853633950895 2.2841590797075977 2.3580910474139469 2.4748880328659690 2.6801684032899478 2.7690741223429884 2.8576435769623671 3.0013474933243303 3.0860126678757904 3.1266773217200026 3.2012894934929004 3.5983112934584991 3.6350014397091410 3.6383016992615946 3.6477892788442730 3.6599448984241394 3.6709663045828322 3.7500914169301365 3.7577180380191590 3.7753340005006075 3.8016190986179308 4.0776276360295913 4.1272156122364789 4.1666839816046073 4.2210345234570550 4.2693199509864099 4.5088704871969014 4.6330347433079782 4.8284528342261801 3.0799161909590467E-002 8.1742314797280377E-002 8.5720735025749895E-002 0.10954329626481053 0.11751679369627158 0.12699465669501328 0.14025865266206416 0.14340125009033058 0.15260283239537564 0.15495712093696171 0.17346190974811129 0.18223325241476812 0.23227997504716613 0.25450850559441324 0.29968285700530156 0.32205071660557555 0.35642464526599521 0.36013850720228507 0.37948609933712579 0.38551072312818307 0.45290357462474801 0.48758410007153036 0.49535863282812531 0.51432792894180746 0.55223553061222697 0.60228017751503116 0.61304991021575039 0.66657697702070129 0.68001374240344903 0.72897988336259467 0.74860567488743401 0.83379419141966205 0.91238005022163304 0.94030156155247147 1.0090605796955610 1.0222005441208106 1.0774714028911714 1.1256047270248577 1.1621868304400746 1.1842968112177148 1.1954488628598339 1.2022692619182909 1.2485665481885293 1.2834142463821532 1.3169590800715356 1.3477086521304098 1.4299419102597215 1.4467700455176495 1.5248049975903135 1.5543971395363338 1.5748219596506370 1.6539803601749827 1.6621413303657369 1.7075875982727102 1.7251932793075486 1.7674779031906980 1.8458222682729351 1.8589405203643261 1.8754010596098765 1.9423284124949727 1.9518403077798154 2.1004795506422855 2.2273853634837830 2.3580910474215404 2.6187125669308227 2.6801684039315066 2.7690741224000730 3.0860126679647029 3.5927675135196231 3.5983112934289943 3.6350014397266461 3.6477892788971569 3.6599448984274132 3.7577180380256761 3.7753340005447820 3.8016190986194709 3.8288060354116391 4.1272156122701054 4.2693199509988373 4.5088704872633096 4.6719185574572188 + @CHECKOUT-I, Total execution time (CPU/WALL): 905.89/ 190.73 seconds. +--executable xvtran finished with status 0 in 190.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306319 + PPPH 85170303 + PPHH 17238403 + PHPH 8883546 + PHHH 3601039 + HHHH 189315 + + TOTAL 220388925 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.00/ 26.81 seconds. +--executable xintprc finished with status 0 in 27.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.61/ 6.61 seconds. +--executable xfillfc finished with status 0 in 6.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98233 1.98221 1.98221 1.98211 1.96251 1.96250 1.96250 + 1.96127 1.95084 1.93926 1.93926 1.93833 1.93833 1.93621 1.93548 + 1.93548 1.93099 1.92977 1.92977 1.91387 1.90341 1.90341 1.87222 + 1.87222 0.12292 0.12292 0.10365 0.10365 0.08833 0.08026 0.07087 + 0.06837 0.06837 0.02834 0.02681 0.02681 0.02444 0.02383 0.02383 + 0.02138 0.01812 0.01812 0.01310 0.01299 0.01299 0.01254 0.01239 + 0.01054 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00895 + 0.00876 0.00876 0.00843 0.00834 0.00834 0.00769 0.00769 0.00764 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00519 0.00519 0.00474 0.00427 + 0.00427 0.00407 0.00379 0.00379 0.00329 0.00329 0.00320 0.00298 + 0.00298 0.00289 0.00271 0.00259 0.00259 0.00242 0.00233 0.00233 + 0.00210 0.00210 0.00210 0.00206 0.00206 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00104 0.00102 0.00100 0.00094 0.00094 0.00086 + 0.00086 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 992.99/ 135.79 seconds. +--executable xdens finished with status 0 in 136.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 54.20/ 41.28 seconds. +--executable xanti finished with status 0 in 41.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1151.31/ 38.00 seconds. +--executable xbcktrn finished with status 0 in 38.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3413579147 + FE#1 y 0.0000000002 + C #2 x 1.3574922277 + C #2 y -0.0000000000 + C #3 x 0.1228187118 + C #3 y 1.4808919288 + C #3 z -2.5649800613 + C #4 x 0.0614093559 + C #4 y -1.4808919290 + O #5 x -1.7050240403 + O #5 y -0.0000000000 + O #6 x -0.1187027799 + O #6 y -1.7116831471 + O #6 z 2.9647221773 + O #7 x -0.0593513899 + O #7 y 1.7116831471 + + + FE#1 0.3413579147 0.0000000002 0.0000000000 + C #2 1.3574922277 -0.0000000000 0.0000000000 + C #3 1 0.0614093559 0.7404459644 -1.2824900306 + C #3 2 0.0614093559 0.7404459644 1.2824900306 + C #4 0.0614093559 -1.4808919290 0.0000000000 + O #5 -1.7050240403 -0.0000000000 0.0000000000 + O #6 1 -0.0593513899 -0.8558415736 1.4823610886 + O #6 2 -0.0593513899 -0.8558415736 -1.4823610886 + O #7 -0.0593513899 1.7116831471 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.5067264016 + FE#1 y -0.0000000070 + C #2 x 0.1318906066 + C #2 y 0.0000000054 + C #3 x -9.9318707806 + C #3 y -0.8731304797 + C #3 z 1.5123063364 + C #4 x -4.9659353908 + C #4 y 0.8731304811 + O #5 x 58.2600861591 + O #5 y -0.0000000004 + O #6 x -2.6582961286 + O #6 y 55.2040756034 + O #6 z -95.6162637285 + O #7 x -1.3291480642 + O #7 y -55.2040756028 + + + FE#1 -39.5067264016 -0.0000000070 0.0000000000 + C #2 0.1318906066 0.0000000054 0.0000000000 + C #3 1 -4.9659353903 -0.4365652398 0.7561531682 + C #3 2 -4.9659353903 -0.4365652398 -0.7561531682 + C #4 -4.9659353908 0.8731304811 0.0000000000 + O #5 58.2600861591 -0.0000000004 0.0000000000 + O #6 1 -1.3291480643 27.6020378017 -47.8081318642 + O #6 2 -1.3291480643 27.6020378017 47.8081318642 + O #7 -1.3291480642 -55.2040756028 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1330441710 + FE#1 y 0.0000000002 + C #2 x 1.0384836902 + C #2 y -0.0000000002 + C #3 x -0.0051246995 + C #3 y 0.9994249182 + C #3 z -1.7310547358 + C #4 x -0.0025623498 + C #4 y -0.9994249183 + O #5 x -0.8076340418 + O #5 y 0.0000000000 + O #6 x -0.0600789521 + O #6 y -0.7989123950 + O #6 z 1.3837568588 + O #7 x -0.0300394761 + O #7 y 0.7989123950 + + + FE#1 -0.1330441710 0.0000000002 0.0000000000 + C #2 1.0384836902 -0.0000000002 0.0000000000 + C #3 1 -0.0025623498 0.4997124591 -0.8655273679 + C #3 2 -0.0025623498 0.4997124591 0.8655273679 + C #4 -0.0025623498 -0.9994249183 0.0000000000 + O #5 -0.8076340418 0.0000000000 0.0000000000 + O #6 1 -0.0300394761 -0.3994561975 0.6918784294 + O #6 2 -0.0300394761 -0.3994561975 -0.6918784294 + O #7 -0.0300394761 0.7989123950 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.01660830 -5.12570793 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.76 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.3147583609 + FE#1 y 0.0000000066 + C #2 x 6.4945319356 + C #2 y -0.0000000051 + C #3 x 4.5438225151 + C #3 y 5.8408605927 + C #3 z -10.1166672912 + C #4 x 2.2719112580 + C #4 y -5.8408605939 + O #5 x -34.0656636552 + O #5 y 0.0000000004 + O #6 x 0.9604263904 + O #6 y -32.0825144101 + O #6 z 55.5685449915 + O #7 x 0.4802131951 + O #7 y 32.0825144095 + + + FE#1 19.3147583609 0.0000000066 0.0000000000 + C #2 6.4945319356 -0.0000000051 0.0000000000 + C #3 1 2.2719112576 2.9204302963 -5.0583336456 + C #3 2 2.2719112576 2.9204302963 5.0583336456 + C #4 2.2719112580 -5.8408605939 0.0000000000 + O #5 -34.0656636552 0.0000000004 0.0000000000 + O #6 1 0.4802131952 -16.0412572051 27.7842724957 + O #6 2 0.4802131952 -16.0412572051 -27.7842724957 + O #7 0.4802131951 32.0825144095 0.0000000000 + + + Evaluation of 2e integral derivatives required 2083.68 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0006796105 + FE#1 y 0.0000000000 + C #2 x 0.0013291418 + C #2 y -0.0000000000 + C #3 x -0.0008589501 + C #3 y -0.0023450678 + C #3 z 0.0040617766 + C #4 x -0.0004294751 + C #4 y 0.0023450678 + O #5 x -0.0000222033 + O #5 y 0.0000000000 + O #6 x 0.0004407314 + O #6 y 0.0029830055 + O #6 z -0.0051667171 + O #7 x 0.0002203657 + O #7 y -0.0029830055 + + + FE#1 -0.0006796105 0.0000000000 0.0000000000 + C #2 0.0013291418 -0.0000000000 0.0000000000 + C #3 1 -0.0004294751 -0.0011725339 0.0020308883 + C #3 2 -0.0004294751 -0.0011725339 -0.0020308883 + C #4 -0.0004294751 0.0023450678 0.0000000000 + O #5 -0.0000222033 0.0000000000 0.0000000000 + O #6 1 0.0002203657 0.0014915028 -0.0025833586 + O #6 2 0.0002203657 0.0014915028 0.0025833586 + O #7 0.0002203657 -0.0029830055 0.0000000000 + + + Molecular gradient norm 0.868E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.54564578 -1.38689348 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2087.42/ 177.81 seconds. +--executable xvdint finished with status 0 in 177.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000679610536090 0.000000000002195 0.000000000000000 + 0.001329141847171 -0.000000000000452 0.000000000000000 + -0.000429475073307 -0.001172533920510 0.002030888323591 + -0.000429475073307 -0.001172533920510 -0.002030888323591 + -0.000429475073424 0.002345067839560 0.000000000000000 + -0.000022203257682 0.000000000000069 0.000000000000000 + 0.000220365722111 0.001491502762220 -0.002583358564221 + 0.000220365722111 0.001491502762220 0.002583358564221 + 0.000220365722158 -0.002983005525152 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .42150E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.327112862050067 0.001329141847200 + [rFeCE] 3.485315998944010 -0.002334476900046 + [aCAxC] 1.593989993067750 0.001264504201489 + [rFeCE] 3.485315998944010 -0.002334476900046 + [aCAxC] 1.593989993067750 0.001264504201489 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.485315998944010 -0.002334476900046 + [aCAxC] 1.593989993067750 0.001264504201489 + [dnC ] -2.094395102393196 -0.000000000001533 + [rFeOA] 5.525554396575750 -0.000022203257654 + [aCAxC] 1.593989993067750 0.001264504201489 + [d0 ] 0.000000000000000 0.000000000000174 + [rFeOE] 5.679455005171164 0.002982675789636 + [aCAxO] 1.572277782204145 -0.001276654409975 + [d0 ] 0.000000000000000 0.000000000000174 + [rFeOE] 5.679455005171165 0.002982675789636 + [aCAxO] 1.572277782204145 -0.001276654409975 + [d0 ] -0.000000000000000 0.000000000000174 + [rFeOE] 5.679455005171165 0.002982675789636 + [aCAxO] 1.572277782204145 -0.001276654409975 + [d0 ] 0.000000000000000 0.000000000000174 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 0.901839 -0.231881 -0.010149 -0.149655 -0.021049 + rFeCE -0.231881 1.395542 -0.229007 -0.082214 -0.693227 + aCAxC -0.010149 -0.229007 0.951812 -0.060641 0.122545 + rFeOA -0.149655 -0.082214 -0.060641 0.850160 -0.217491 + rFeOE -0.021049 -0.693227 0.122545 -0.217491 1.434821 + aCAxO -0.124050 0.138721 -0.584852 -0.074970 -0.310134 + + aCAxO + rFeCA -0.124050 + rFeCE 0.138721 + aCAxC -0.584852 + rFeOA -0.074970 + rFeOE -0.310134 + aCAxO 0.638200 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.224369 0.400606 0.093257 0.874207 0.030078 + rFeCE 0.209372 0.469586 -0.513987 -0.116359 -0.247198 + aCAxC 0.513627 -0.305694 -0.062342 -0.000000 -0.746166 + rFeOA 0.249925 0.474903 0.756728 -0.348462 -0.113226 + rFeOE 0.266763 0.409740 -0.385399 -0.317485 0.297694 + aCAxO 0.713011 -0.363504 0.045435 0.000000 0.528944 + + 6 + rFeCA 0.123830 + rFeCE -0.629940 + aCAxC 0.286510 + rFeOA -0.071558 + rFeOE 0.650385 + aCAxO -0.278628 + The eigenvalues of the Hessian matrix: + 0.07628 0.55140 0.99882 1.00000 1.23285 2.31303 + Gradients along Hessian eigenvectors: + 0.00055 0.00077 -0.00006 -0.00000 -0.00048 0.00741 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00521. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0013291418 -0.0013477275 1.7606322960 1.7592845686 + rFeCE -0.0023344769 -0.0000811747 1.8443497904 1.8442686156 + aCAxC 0.0012645042 -0.1278774106 91.3288991889 91.2010217782 + rFeOA -0.0000222033 -0.0011750834 2.9239974499 2.9228223665 + rFeOE 0.0029826758 -0.0013681805 3.0054381443 3.0040699638 + aCAxO -0.0012766544 -0.1157846898 90.0848811425 89.9690964527 +-------------------------------------------------------------------------- + Minimum force: 0.000022203 / RMS force: 0.001795460 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303506570 0.0396484198 0.0396484198 + Rotational constants (in MHz): + 909.8899350885 1188.6298903012 1188.6298903012 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74893533 0.00000000 -0.00000000 + C 6 2.57563069 0.00000000 -0.00000000 + C 6 -0.82198521 1.74219847 -3.01757627 + C 6 -0.82198521 -3.48439695 0.00000000 + C 6 -0.82198521 1.74219847 3.01757627 + O 8 4.77439848 0.00000000 -0.00000000 + O 8 -0.74587341 2.83843435 -4.91631250 + O 8 -0.74587341 -5.67686869 0.00000000 + O 8 -0.74587341 2.83843435 4.91631250 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75928 0.00000 + C [ 3] 1.84427 2.57535 0.00000 + C [ 4] 1.84427 2.57535 3.19367 0.00000 + C [ 5] 1.84427 2.57535 3.19367 3.19367 0.00000 + O [ 6] 2.92282 1.16354 3.48858 3.48858 3.48858 + O [ 7] 3.00407 3.48049 1.16090 4.23851 4.23851 + O [ 8] 3.00407 3.48049 4.23851 1.16090 4.23851 + O [ 9] 3.00407 3.48049 4.23851 4.23851 1.16090 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19021 0.00000 + O [ 8] 4.19021 5.20320 0.00000 + O [ 9] 4.19021 5.20320 5.20320 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303506570 0.0396484198 0.0396484198 + Rotational constants (in MHz): + 909.8899350885 1188.6298903012 1188.6298903012 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.58/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.748935332889450 0.000000000000000 -0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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1 3 1 1 1 + +Running with 32 threads/proc + +O #6 -0.745873407581427 2.838434346515384 -4.916312502113213 + 10 4 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 7.8960000000000002E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 579.8101231358 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.10/ 0.10 SECONDS. + @TWOEL-I, 69313820 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94228233 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48048646 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211590699. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1322.55/ 59.13 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1323.65/ 59.35 seconds. +--executable xvmol finished with status 0 in 59.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.83/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.247896340214993 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.245840475733530 0.3359761731D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.244814038623645 0.2615783608D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.244300877696332 0.3914253183D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.244045314097548 0.1563565824D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.243917535146011 0.6109394886D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.243853689223670 0.2984715744D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.243821791750179 0.1991942092D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.243789948241101 0.1315662247D-03 + current occupation vector + 28 13 + 28 13 + 9 -1713.243789952269253 0.8239617706D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.243789953079158 0.5451248504D-04 + current occupation vector + 28 13 + 28 13 + 11 -1713.243789953661235 0.3708007115D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.243789953820396 0.2141892118D-04 + current occupation vector + 28 13 + 28 13 + 13 -1713.243789953795840 0.4012901407D-05 + current occupation vector + 28 13 + 28 13 + 14 -1713.243789953823125 0.1812312313D-05 + current occupation vector + 28 13 + 28 13 + 15 -1713.243789953810847 0.1423797077D-05 + current occupation vector + 28 13 + 28 13 + 16 -1713.243789953790838 0.7598386066D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.243789953815849 0.8739950477D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.243789953785836 0.6491629008D-06 + current occupation vector + 28 13 + 28 13 + 19 -1713.243789953801297 0.2199667342D-06 + current occupation vector + 28 13 + 28 13 + 20 -1713.243789953825853 0.1488385756D-06 + current occupation vector + 28 13 + 28 13 + 21 -1713.243789953838132 0.6479003403D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.243789953824489 0.3495428214D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.243789953805390 0.2325743909D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.243789953822670 0.1491675086D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.243789953788109 0.1002570146D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.243789953824944 0.6044356793D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243789953819032 0.8801227747D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.243789953814485 0.9119305089D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.243789953804480 0.6981851319D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.243789953784926 0.4067048254D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.243789953790383 0.1280136108D-08 + current occupation vector + 28 13 + 28 13 + 32 -1713.243789953820851 0.2410652788D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000909 + E(SCF)= -1713.243789953798114 0.8223045578D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3624418974 -7112.0336128314 A1 A' (1) + 2 2 -31.9329253901 -868.9390758733 A1 A' (1) + 3 3 -27.4187880513 -746.1031540273 A1 A' (1) + 4 4 -27.4087865577 -745.8309995516 E A' (1) + 5 150 -27.4087865577 -745.8309995516 E A'' (2) + 6 5 -20.6753503985 -562.6048866216 A1 A' (1) + 7 151 -20.6724166331 -562.5250548072 A'' (2) + 8 6 -20.6724166331 -562.5250548071 A' (1) + 9 7 -20.6724162873 -562.5250453983 A' (1) + 10 8 -11.4012245309 -310.2430919411 A1 A' (1) + 11 9 -11.4008767050 -310.2336271172 A' (1) + 12 152 -11.4008732268 -310.2335324684 A'' (2) + 13 10 -11.4008732268 -310.2335324684 A' (1) + 14 11 -4.1250387106 -112.2480098936 A1 A' (1) + 15 12 -2.7140386927 -73.8527474299 A1 A' (1) + 16 153 -2.7021122915 -73.5282135528 E A'' (2) + 17 13 -2.7021122915 -73.5282135528 E A' (1) + 18 14 -1.5076809919 -41.0260855167 A1 A' (1) + 19 154 -1.5051588467 -40.9574544561 E A'' (2) + 20 15 -1.5051588467 -40.9574544561 E A' (1) + 21 16 -1.5051302298 -40.9566757510 A1 A' (1) + 22 17 -0.8442580657 -22.9734299138 A1 A' (1) + 23 155 -0.8100336368 -22.0421358565 E A'' (2) + 24 18 -0.8100336367 -22.0421358565 E A' (1) + 25 19 -0.8059871343 -21.9320249273 A1 A' (1) + 26 20 -0.7078727927 -19.2621979613 A1 A' (1) + 27 21 -0.6599160057 -17.9572274431 E A' (1) + 28 156 -0.6599160057 -17.9572274431 E A'' (2) + 29 22 -0.6441763415 -17.5289294056 E A' (1) + 30 157 -0.6441763415 -17.5289294056 E A'' (2) + 31 23 -0.6394971832 -17.4016030359 A1 A' (1) + 32 158 -0.6344503485 -17.2642716825 A2 A'' (2) + 33 159 -0.6330356242 -17.2257750762 E A'' (2) + 34 24 -0.6330356242 -17.2257750762 E A' (1) + 35 25 -0.6187387541 -16.8367374631 E A' (1) + 36 160 -0.6187387541 -16.8367374631 E A'' (2) + 37 26 -0.6026189140 -16.3980943127 A1 A' (1) + 38 161 -0.4960453742 -13.4980808623 E A'' (2) + 39 27 -0.4960453742 -13.4980808623 E A' (1) + 40 28 -0.3399810974 -9.2513559903 E A' (1) + 41 162 -0.3399810974 -9.2513559903 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084883630 0.2309800997 A1 A' (1) + 43 30 0.0270974903 0.7373601972 A1 A' (1) + 44 163 0.0307874170 0.8377682074 E A'' (2) + 45 31 0.0307874170 0.8377682074 E A' (1) + 46 32 0.0373776356 1.0170971740 A1 A' (1) + 47 33 0.0817328693 2.2240644418 E A' (1) + 48 164 0.0817328693 2.2240644433 E A'' (2) + 49 34 0.0818457959 2.2271373321 A1 A' (1) + 50 35 0.0858545732 2.3362217075 E A' (1) + 51 165 0.0858545732 2.3362217079 E A'' (2) + 52 36 0.0941415428 2.5617216144 A1 A' (1) + 53 37 0.1098040468 2.9879200159 E A' (1) + 54 166 0.1098040468 2.9879200160 E A'' (2) + 55 38 0.1175048639 3.1974699023 E A' (1) + 56 167 0.1175048639 3.1974699028 E A'' (2) + 57 39 0.1224618892 3.3323574198 A1 A' (1) + 58 168 0.1276495147 3.4735198854 A2 A'' (2) + 59 40 0.1374552941 3.7403487090 A1 A' (1) + 60 169 0.1405686268 3.8250667990 E A'' (2) + 61 41 0.1405686268 3.8250667990 E A' (1) + 62 170 0.1434726400 3.9040890133 E A'' (2) + 63 42 0.1434726400 3.9040890133 E A' (1) + 64 43 0.1447586811 3.9390839730 A1 A' (1) + 65 171 0.1525198208 4.1502753186 A2 A'' (2) + 66 172 0.1550846250 4.2200671896 E A'' (2) + 67 44 0.1550846250 4.2200671899 E A' (1) + 68 173 0.1740984107 4.7374586037 E A'' (2) + 69 45 0.1740984107 4.7374586040 E A' (1) + 70 174 0.1821223005 4.9557997445 E A'' (2) + 71 46 0.1821223006 4.9557997483 E A' (1) + 72 47 0.2088926322 5.6842575033 A1 A' (1) + 73 48 0.2324070052 6.3241161241 E A' (1) + 74 175 0.2324070053 6.3241161263 E A'' (2) + 75 49 0.2375495292 6.4640513164 A1 A' (1) + 76 50 0.2518388270 6.8528828770 A1 A' (1) + 77 51 0.2545428170 6.9264621850 E A' (1) + 78 176 0.2545428172 6.9264621916 E A'' (2) + 79 52 0.2717654064 7.3951126685 A1 A' (1) + 80 53 0.2997212749 8.1558305248 E A' (1) + 81 177 0.2997212750 8.1558305258 E A'' (2) + 82 54 0.3053859861 8.3099751519 A1 A' (1) + 83 178 0.3221681816 8.7666419075 E A'' (2) + 84 55 0.3221681816 8.7666419081 E A' (1) + 85 56 0.3290674768 8.9543812767 A1 A' (1) + 86 57 0.3413365592 9.2882399816 A1 A' (1) + 87 179 0.3562693339 9.6945814376 A2 A'' (2) + 88 180 0.3601300644 9.7996372569 E A'' (2) + 89 58 0.3601300644 9.7996372574 E A' (1) + 90 59 0.3791959849 10.3184473287 A1 A' (1) + 91 181 0.3799056328 10.3377578309 E A'' (2) + 92 60 0.3799056329 10.3377578322 E A' (1) + 93 182 0.3852179207 10.4823125325 E A'' (2) + 94 61 0.3852179208 10.4823125343 E A' (1) + 95 62 0.4176985044 11.3661541491 A1 A' (1) + 96 63 0.4528315978 12.3221742225 E A' (1) + 97 183 0.4528315978 12.3221742241 E A'' (2) + 98 64 0.4602357309 12.5236509280 A1 A' (1) + 99 65 0.4879666188 13.2782467517 E A' (1) + 100 184 0.4879666189 13.2782467539 E A'' (2) + 101 185 0.4954344732 13.4814574008 A2 A'' (2) + 102 66 0.5126401371 13.9496473180 A1 A' (1) + 103 67 0.5144168292 13.9979935665 E A' (1) + 104 186 0.5144168295 13.9979935738 E A'' (2) + 105 187 0.5522918527 15.0286253526 E A'' (2) + 106 68 0.5522918528 15.0286253540 E A' (1) + 107 69 0.6025987798 16.3975464348 E A' (1) + 108 188 0.6025987799 16.3975464351 E A'' (2) + 109 70 0.6082979836 16.5526296523 A1 A' (1) + 110 189 0.6134381824 16.6925015723 E A'' (2) + 111 71 0.6134381825 16.6925015755 E A' (1) + 112 72 0.6470194642 17.6062947080 A1 A' (1) + 113 73 0.6670040845 18.1501038739 E A' (1) + 114 190 0.6670040847 18.1501038781 E A'' (2) + 115 74 0.6767879034 18.4163351206 A1 A' (1) + 116 191 0.6800463059 18.5050007592 A2 A'' (2) + 117 192 0.7290674565 19.8389340834 E A'' (2) + 118 75 0.7290674565 19.8389340838 E A' (1) + 119 76 0.7408002681 20.1582001185 A1 A' (1) + 120 193 0.7491426361 20.3852074934 E A'' (2) + 121 77 0.7491426362 20.3852074940 E A' (1) + 122 78 0.8018157305 21.8185152586 A1 A' (1) + 123 194 0.8343169160 22.7029174789 E A'' (2) + 124 79 0.8343169164 22.7029174893 E A' (1) + 125 80 0.8933342295 24.3088602234 A1 A' (1) + 126 81 0.9067529548 24.6740023018 A1 A' (1) + 127 195 0.9123244700 24.8256109377 E A'' (2) + 128 82 0.9123244700 24.8256109379 E A' (1) + 129 196 0.9413882012 25.6164752721 E A'' (2) + 130 83 0.9413882012 25.6164752722 E A' (1) + 131 197 1.0094420532 27.4683147289 E A'' (2) + 132 84 1.0094420533 27.4683147334 E A' (1) + 133 85 1.0157000337 27.6386030360 A1 A' (1) + 134 198 1.0225064459 27.8238149283 A2 A'' (2) + 135 86 1.0448604386 28.4320979954 A1 A' (1) + 136 199 1.0778838947 29.3307119198 E A'' (2) + 137 87 1.0778838949 29.3307119257 E A' (1) + 138 200 1.1259130410 30.6376514345 A2 A'' (2) + 139 88 1.1295333918 30.7361661861 A1 A' (1) + 140 89 1.1623384272 31.6288365843 E A' (1) + 141 201 1.1623384273 31.6288365862 E A'' (2) + 142 90 1.1842075889 32.2239267267 A1 A' (1) + 143 202 1.1846745442 32.2366332278 E A'' (2) + 144 91 1.1846745443 32.2366332279 E A' (1) + 145 203 1.1954420253 32.5296312832 A2 A'' (2) + 146 204 1.2027243043 32.7277921692 E A'' (2) + 147 92 1.2027243045 32.7277921751 E A' (1) + 148 205 1.2490554203 33.9885259285 E A'' (2) + 149 93 1.2490554203 33.9885259285 E A' (1) + 150 94 1.2716509998 34.6033829073 A1 A' (1) + 151 206 1.2838879044 34.9363660098 E A'' (2) + 152 95 1.2838879046 34.9363660139 E A' (1) + 153 207 1.3171535575 35.8415704489 E A'' (2) + 154 96 1.3171535575 35.8415704491 E A' (1) + 155 97 1.3478182819 36.6760000233 E A' (1) + 156 208 1.3478182820 36.6760000248 E A'' (2) + 157 98 1.3480000970 36.6809474614 A1 A' (1) + 158 99 1.4221106897 38.6975992150 A1 A' (1) + 159 209 1.4303016214 38.9204857963 E A'' (2) + 160 100 1.4303016219 38.9204858105 E A' (1) + 161 210 1.4469119431 39.3724756287 E A'' (2) + 162 101 1.4469119431 39.3724756291 E A' (1) + 163 102 1.4743760603 40.1198122532 A1 A' (1) + 164 103 1.4846132132 40.3983793446 A1 A' (1) + 165 211 1.5258567676 41.5206735169 E A'' (2) + 166 104 1.5258567676 41.5206735173 E A' (1) + 167 212 1.5553632751 42.3235864051 A2 A'' (2) + 168 213 1.5748904385 42.8549475338 E A'' (2) + 169 105 1.5748904394 42.8549475604 E A' (1) + 170 106 1.6398146875 44.6216261652 A1 A' (1) + 171 214 1.6538010344 45.0022140133 A2 A'' (2) + 172 107 1.6613172702 45.2067411885 A1 A' (1) + 173 215 1.6621898431 45.2304851045 E A'' (2) + 174 108 1.6621898432 45.2304851069 E A' (1) + 175 216 1.7079070649 46.4745139539 E A'' (2) + 176 109 1.7079070652 46.4745139620 E A' (1) + 177 217 1.7268669195 46.9904378265 E A'' (2) + 178 110 1.7268669196 46.9904378296 E A' (1) + 179 111 1.7676970317 48.1014816657 E A' (1) + 180 218 1.7676970317 48.1014816657 E A'' (2) + 181 219 1.8464259179 50.2438035727 E A'' (2) + 182 112 1.8464259186 50.2438035913 E A' (1) + 183 220 1.8603098109 50.6216035067 E A'' (2) + 184 113 1.8603098113 50.6216035185 E A' (1) + 185 114 1.8757429949 51.0415617948 A1 A' (1) + 186 221 1.8758088295 51.0433532446 A2 A'' (2) + 187 115 1.9118143071 52.0231121000 A1 A' (1) + 188 222 1.9421357479 52.8482004503 E A'' (2) + 189 116 1.9421357479 52.8482004504 E A' (1) + 190 223 1.9533279420 53.1527555354 E A'' (2) + 191 117 1.9533279421 53.1527555396 E A' (1) + 192 224 2.1003079102 57.1522838016 E A'' (2) + 193 118 2.1003079118 57.1522838459 E A' (1) + 194 119 2.1253190073 57.8328703537 A1 A' (1) + 195 120 2.1854746134 59.4697876169 A1 A' (1) + 196 225 2.2279840811 60.6265290408 E A'' (2) + 197 121 2.2279840812 60.6265290435 E A' (1) + 198 122 2.2840496294 62.1521501714 A1 A' (1) + 199 226 2.3597051633 64.2108419096 E A'' (2) + 200 123 2.3597051633 64.2108419101 E A' (1) + 201 124 2.4768593019 67.3987680914 A1 A' (1) + 202 227 2.6197050964 71.2857997729 A2 A'' (2) + 203 228 2.6828265405 73.0034215904 E A'' (2) + 204 125 2.6828265410 73.0034216026 E A' (1) + 205 229 2.7710060392 75.4029077370 E A'' (2) + 206 126 2.7710060393 75.4029077382 E A' (1) + 207 127 2.8600742121 77.8265759376 A1 A' (1) + 208 128 3.0011596376 81.6657055440 A1 A' (1) + 209 129 3.0857605506 83.9678134228 E A' (1) + 210 230 3.0857605508 83.9678134277 E A'' (2) + 211 130 3.1280061050 85.1173733994 A1 A' (1) + 212 131 3.2045797662 87.2010486545 A1 A' (1) + 213 231 3.5928228671 97.7656805247 A2 A'' (2) + 214 132 3.6000610595 97.9626417547 E A' (1) + 215 232 3.6000610596 97.9626417550 E A'' (2) + 216 233 3.6360708334 98.9425175176 E A'' (2) + 217 133 3.6360708335 98.9425175187 E A' (1) + 218 134 3.6380988913 98.9977037773 A1 A' (1) + 219 234 3.6487812510 99.2883855629 E A'' (2) + 220 135 3.6487812511 99.2883855655 E A' (1) + 221 235 3.6603621316 99.6035173463 E A'' (2) + 222 136 3.6603621316 99.6035173465 E A' (1) + 223 137 3.6715517222 99.9080015863 A1 A' (1) + 224 138 3.7502485580 102.0494513565 A1 A' (1) + 225 236 3.7580711552 102.2623150482 E A'' (2) + 226 139 3.7580711552 102.2623150484 E A' (1) + 227 237 3.7758030506 102.7448244517 E A'' (2) + 228 140 3.7758030506 102.7448244536 E A' (1) + 229 238 3.8024926795 103.4710861765 E A'' (2) + 230 141 3.8024926795 103.4710861766 E A' (1) + 231 239 3.8299512275 104.2182712539 A2 A'' (2) + 232 142 4.0780043671 110.9681403393 A1 A' (1) + 233 143 4.1287112214 112.3479439930 E A' (1) + 234 240 4.1287112214 112.3479439938 E A'' (2) + 235 144 4.1683705104 113.4271281129 A1 A' (1) + 236 145 4.2219857720 114.8860735501 A1 A' (1) + 237 241 4.2692725780 116.1728129585 E A'' (2) + 238 146 4.2692725780 116.1728129590 E A' (1) + 239 147 4.5092847863 122.7038771790 E A' (1) + 240 242 4.5092847863 122.7038771793 E A'' (2) + 241 148 4.6343021260 126.1057719411 A1 A' (1) + 242 243 4.6731382014 127.1625552797 A2 A'' (2) + 243 149 4.8318623194 131.4816581103 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 130.71/ 56.06 seconds. +--executable xvscf finished with status 0 in 56.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69313820 AO integrals were read. + 51785067 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48048646 AO integrals were read. + 38148929 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94228233 AO integrals were read. + 74914671 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5076810 1 114 2.1003079 1 + 2 -1.5051588 1 115 2.1253190 1 + 3 -1.5051302 1 116 2.1854746 1 + 4 -0.8442581 1 117 2.2279841 1 + 5 -0.8100336 1 118 2.2840496 1 + 6 -0.8059871 1 119 2.3597052 1 + 7 -0.7078728 1 120 2.4768593 1 + 8 -0.6599160 1 121 2.6828265 1 + 9 -0.6441763 1 122 2.7710060 1 + 10 -0.6394972 1 123 2.8600742 1 + 11 -0.6330356 1 124 3.0011596 1 + 12 -0.6187388 1 125 3.0857606 1 + 13 -0.6026189 1 126 3.1280061 1 + 14 -0.4960454 1 127 3.2045798 1 + 15 -0.3399811 1 128 3.6000611 1 + 16 -1.5051588 2 129 3.6360708 1 + 17 -0.8100336 2 130 3.6380989 1 + 18 -0.6599160 2 131 3.6487813 1 + 19 -0.6441763 2 132 3.6603621 1 + 20 -0.6344503 2 133 3.6715517 1 + 21 -0.6330356 2 134 3.7502486 1 + 22 -0.6187388 2 135 3.7580712 1 + 23 -0.4960454 2 136 3.7758031 1 + 24 -0.3399811 2 137 3.8024927 1 + 25 0.0084884 1 138 4.0780044 1 + 26 0.0270975 1 139 4.1287112 1 + 27 0.0307874 1 140 4.1683705 1 + 28 0.0373776 1 141 4.2219858 1 + 29 0.0817329 1 142 4.2692726 1 + 30 0.0818458 1 143 4.5092848 1 + 31 0.0858546 1 144 4.6343021 1 + 32 0.0941415 1 145 4.8318623 1 + 33 0.1098040 1 146 0.0307874 2 + 34 0.1175049 1 147 0.0817329 2 + 35 0.1224619 1 148 0.0858546 2 + 36 0.1374553 1 149 0.1098040 2 + 37 0.1405686 1 150 0.1175049 2 + 38 0.1434726 1 151 0.1276495 2 + 39 0.1447587 1 152 0.1405686 2 + 40 0.1550846 1 153 0.1434726 2 + 41 0.1740984 1 154 0.1525198 2 + 42 0.1821223 1 155 0.1550846 2 + 43 0.2088926 1 156 0.1740984 2 + 44 0.2324070 1 157 0.1821223 2 + 45 0.2375495 1 158 0.2324070 2 + 46 0.2518388 1 159 0.2545428 2 + 47 0.2545428 1 160 0.2997213 2 + 48 0.2717654 1 161 0.3221682 2 + 49 0.2997213 1 162 0.3562693 2 + 50 0.3053860 1 163 0.3601301 2 + 51 0.3221682 1 164 0.3799056 2 + 52 0.3290675 1 165 0.3852179 2 + 53 0.3413366 1 166 0.4528316 2 + 54 0.3601301 1 167 0.4879666 2 + 55 0.3791960 1 168 0.4954345 2 + 56 0.3799056 1 169 0.5144168 2 + 57 0.3852179 1 170 0.5522919 2 + 58 0.4176985 1 171 0.6025988 2 + 59 0.4528316 1 172 0.6134382 2 + 60 0.4602357 1 173 0.6670041 2 + 61 0.4879666 1 174 0.6800463 2 + 62 0.5126401 1 175 0.7290675 2 + 63 0.5144168 1 176 0.7491426 2 + 64 0.5522919 1 177 0.8343169 2 + 65 0.6025988 1 178 0.9123245 2 + 66 0.6082980 1 179 0.9413882 2 + 67 0.6134382 1 180 1.0094421 2 + 68 0.6470195 1 181 1.0225064 2 + 69 0.6670041 1 182 1.0778839 2 + 70 0.6767879 1 183 1.1259130 2 + 71 0.7290675 1 184 1.1623384 2 + 72 0.7408003 1 185 1.1846745 2 + 73 0.7491426 1 186 1.1954420 2 + 74 0.8018157 1 187 1.2027243 2 + 75 0.8343169 1 188 1.2490554 2 + 76 0.8933342 1 189 1.2838879 2 + 77 0.9067530 1 190 1.3171536 2 + 78 0.9123245 1 191 1.3478183 2 + 79 0.9413882 1 192 1.4303016 2 + 80 1.0094421 1 193 1.4469119 2 + 81 1.0157000 1 194 1.5258568 2 + 82 1.0448604 1 195 1.5553633 2 + 83 1.0778839 1 196 1.5748904 2 + 84 1.1295334 1 197 1.6538010 2 + 85 1.1623384 1 198 1.6621898 2 + 86 1.1842076 1 199 1.7079071 2 + 87 1.1846745 1 200 1.7268669 2 + 88 1.2027243 1 201 1.7676970 2 + 89 1.2490554 1 202 1.8464259 2 + 90 1.2716510 1 203 1.8603098 2 + 91 1.2838879 1 204 1.8758088 2 + 92 1.3171536 1 205 1.9421357 2 + 93 1.3478183 1 206 1.9533279 2 + 94 1.3480001 1 207 2.1003079 2 + 95 1.4221107 1 208 2.2279841 2 + 96 1.4303016 1 209 2.3597052 2 + 97 1.4469119 1 210 2.6197051 2 + 98 1.4743761 1 211 2.6828265 2 + 99 1.4846132 1 212 2.7710060 2 + 100 1.5258568 1 213 3.0857606 2 + 101 1.5748904 1 214 3.5928229 2 + 102 1.6398147 1 215 3.6000611 2 + 103 1.6613173 1 216 3.6360708 2 + 104 1.6621898 1 217 3.6487813 2 + 105 1.7079071 1 218 3.6603621 2 + 106 1.7268669 1 219 3.7580712 2 + 107 1.7676970 1 220 3.7758031 2 + 108 1.8464259 1 221 3.8024927 2 + 109 1.8603098 1 222 3.8299512 2 + 110 1.8757430 1 223 4.1287112 2 + 111 1.9118143 1 224 4.2692726 2 + 112 1.9421357 1 225 4.5092848 2 + 113 1.9533279 1 226 4.6731382 2 +------------------------------------------------------------------------ + -1.5076809919443428 -1.5051588467237993 -1.5051302298377269 -0.84425806568323059 -0.81003363674966833 -0.80598713431565794 -0.70787279272579018 -0.65991600570589237 -0.64417634149352443 -0.63949718322443461 -0.63303562420767201 -0.61873875412979129 -0.60261891399036482 -0.49604537424211381 -0.33998109740798332 -1.5051588467246009 -0.81003363675005247 -0.65991600570582609 -0.64417634149326997 -0.63445034854317939 -0.63303562420779191 -0.61873875412971235 -0.49604537424234457 -0.33998109740601312 8.4883629870225151E-003 2.7097490281607753E-002 3.0787416982279752E-002 3.7377635639248251E-002 8.1732869258436550E-002 8.1845795906826696E-002 8.5854573180416796E-002 9.4141542779700368E-002 0.10980404678515024 0.11750486387802508 0.12246188923390876 0.13745529413090785 0.14056862684073285 0.14347263995807233 0.14475868114123255 0.15508462498553022 0.17409841074110985 0.18212230063509460 0.20889263216655576 0.23240700522921068 0.23754952923086722 0.25183882701858029 0.25454281699554765 0.27176540640457797 0.29972127491455469 0.30538598606826300 0.32216818157607602 0.32906747683864002 0.34133655922723954 0.36013006444366891 0.37919598489377920 0.37990563288237938 0.38521792075829353 0.41769850440830097 0.45283159776932025 0.46023573090288811 0.48796661884104819 0.51264013714155177 0.51441682919021026 0.55229185275378723 0.60259877984715804 0.60829798356635634 0.61343818247451776 0.64701946421418088 0.66700408454399029 0.67678790342592776 0.72906745651754157 0.74080026811538247 0.74914263616494237 0.80181573049327448 0.83431691640060890 0.89333422950412344 0.90675295478676388 0.91232446998347727 0.94138820124215339 1.0094420533364701 1.0157000336848454 1.0448604386416704 1.0778838949330172 1.1295333917522794 1.1623384272429265 1.1842075889000625 1.1846745442517399 1.2027243045318670 1.2490554202595674 1.2716509998290306 1.2838879045714819 1.3171535574727458 1.3478182819358022 1.3480000969528223 1.4221106897134370 1.4303016218746682 1.4469119430750663 1.4743760603216398 1.4846132131811147 1.5258567676242549 1.5748904394344365 1.6398146874516195 1.6613172702006682 1.6621898431989750 1.7079070651737773 1.7268669195838915 1.7676970317400091 1.8464259186226470 1.8603098113167045 1.8757429949249467 1.9118143070974898 1.9421357478797903 1.9533279421427245 2.1003079117954724 2.1253190072559263 2.1854746134255247 2.2279840812334903 2.2840496294431700 2.3597051633225927 2.4768593018830742 2.6828265409909884 2.7710060392674127 2.8600742120870613 3.0011596376247671 3.0857605505941526 3.1280061049509160 3.2045797662207791 3.6000610595471012 3.6360708334565346 3.6380988912639709 3.6487812510648481 3.6603621316260266 3.6715517222201264 3.7502485579802860 3.7580711551933166 3.7758030506315494 3.8024926794645557 4.0780043670742385 4.1287112213871380 4.1683705104416751 4.2219857719599618 4.2692725779968299 4.5092847862692143 4.6343021259672730 4.8318623194392565 3.0787416981346415E-002 8.1732869315576245E-002 8.5854573196561743E-002 0.10980404678604784 0.11750486389314198 0.12764951470096539 0.14056862683994942 0.14347263995736551 0.15251982075224166 0.15508462497328318 0.17409841072912760 0.18212230049748682 0.23240700530805053 0.25454281723868460 0.29972127495126843 0.32216818155306737 0.35626933387052645 0.36013006442370304 0.37990563283590284 0.38521792069066563 0.45283159782757043 0.48796661892210302 0.49543447323495871 0.51441682945640232 0.55229185270267778 0.60259877985709731 0.61343818235500447 0.66700408469951855 0.68004630588479731 0.72906745650434501 0.74914263614324317 0.83431691601748059 0.91232446997705541 0.94138820123599165 1.0094420531685451 1.0225064458966358 1.0778838947157832 1.1259130410293561 1.1623384273160069 1.1846745442486488 1.1954420253121643 1.2027243043135833 1.2490554202588116 1.2838879044206168 1.3171535574651987 1.3478182819924296 1.4303016213527047 1.4469119430617736 1.5258567676078971 1.5553632751043716 1.5748904384541500 1.6538010343588281 1.6621898431108275 1.7079070648746906 1.7268669194713897 1.7676970317403664 1.8464259179385138 1.8603098108830962 1.8758088294985726 1.9421357478774950 1.9533279419893499 2.1003079101670612 2.2279840811320430 2.3597051633021238 2.6197050963939978 2.6828265405438705 2.7710060392222733 3.0857605507747294 3.5928228670905669 3.6000610595564098 3.6360708334140459 3.6487812509692223 3.6603621316171062 3.7580711551852710 3.7758030505601750 3.8024926794608720 3.8299512274685230 4.1287112214149708 4.2692725779810194 4.5092847862820555 4.6731382014071352 + @CHECKOUT-I, Total execution time (CPU/WALL): 756.20/ 168.59 seconds. +--executable xvtran finished with status 0 in 168.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306263 + PPPH 49807200 + PPHH 5892576 + PHPH 3088956 + PHHH 730797 + HHHH 22875 + + TOTAL 164848667 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243789953798 a.u. + E2(AA) = -0.284867486293 a.u. + E2(AB) = -1.272021398847 a.u. + E2(TOT) = -1.841756371433 a.u. + Total MP2 energy = -1715.085546325231 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.04740 [ 24 24 152 152]-0.04740 [ 24 15 152 37]-0.03467 +[ 15 24 37 152]-0.03467 [ 24 24 153 152]-0.02938 [ 24 24 152 153]-0.02938 +[ 15 15 38 37]-0.02938 [ 15 15 37 38]-0.02938 [ 15 15 34 37] 0.02898 +[ 15 15 37 34] 0.02898 [ 24 24 152 150] 0.02898 [ 24 24 150 152] 0.02898 +[ 23 15 149 37] 0.02785 [ 15 23 37 149] 0.02785 [ 14 24 33 152] 0.02785 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7027452647. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 25.97/ 19.72 seconds. +--executable xintprc finished with status 0 in 19.91 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.841756371433 a.u. + The total correlation energy is -1.478485293864 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72800789E-01. + Largest element of DIIS residual : -0.72800789E-01. + The total correlation energy is -1.801636057971 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67894330E-01. + Largest element of DIIS residual : 0.17997937E-01. + The total correlation energy is -1.668670849316 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29045463E-01. + Largest element of DIIS residual : -0.13310594E-01. + The total correlation energy is -1.672423824844 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82822230E-02. + Largest element of DIIS residual : -0.59602904E-02. + The total correlation energy is -1.692129997111 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31641630E-02. + Largest element of DIIS residual : -0.29761906E-02. + The total correlation energy is -1.693300233600 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30510663E-02. + Largest element of DIIS residual : -0.23031997E-02. + The total correlation energy is -1.694240286484 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13074096E-02. + Largest element of DIIS residual : -0.68345077E-03. + The total correlation energy is -1.696134196704 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66891401E-03. + Largest element of DIIS residual : -0.41595678E-03. + The total correlation energy is -1.695680996704 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.36406754E-03. + Largest element of DIIS residual : 0.27977380E-03. + The total correlation energy is -1.695537926462 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32986344E-03. + Largest element of DIIS residual : 0.98679505E-04. + The total correlation energy is -1.695762538581 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.80614409E-04. + Largest element of DIIS residual : 0.80311662E-04. + The total correlation energy is -1.695666970398 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52785478E-04. + Largest element of DIIS residual : 0.34465777E-04. + The total correlation energy is -1.695683399642 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26999177E-04. + Largest element of DIIS residual : 0.16783638E-04. + The total correlation energy is -1.695708271958 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15682073E-04. + Largest element of DIIS residual : 0.12256398E-04. + The total correlation energy is -1.695693792122 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12383262E-04. + Largest element of DIIS residual : 0.10208231E-04. + The total correlation energy is -1.695690796323 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10685746E-04. + Largest element of DIIS residual : -0.64668765E-05. + The total correlation energy is -1.695696169106 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.78992211E-05. + Largest element of DIIS residual : 0.79733550E-05. + The total correlation energy is -1.695688173995 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.31245332E-05. + Largest element of DIIS residual : -0.23126858E-05. + The total correlation energy is -1.695688743642 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.31356207E-05. + Largest element of DIIS residual : -0.19250990E-05. + The total correlation energy is -1.695689058253 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12532973E-05. + Largest element of DIIS residual : -0.12451290E-05. + The total correlation energy is -1.695687059400 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10720478E-05. + Largest element of DIIS residual : -0.78165955E-06. + The total correlation energy is -1.695686678440 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.70381214E-06. + Largest element of DIIS residual : -0.53788639E-06. + The total correlation energy is -1.695686803721 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.37814602E-06. + Largest element of DIIS residual : 0.22762020E-06. + The total correlation energy is -1.695686425326 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.26270048E-06. + Largest element of DIIS residual : -0.31337373E-06. + The total correlation energy is -1.695686499455 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18479031E-06. + Largest element of DIIS residual : 0.59113619E-07. + The total correlation energy is -1.695686547788 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.56919306E-07. + Largest element of DIIS residual : -0.67657291E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695686517317 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08478 [ 14 33 ]-0.08478 [ 14 31 ] 0.07228 +[ 23 148 ] 0.07228 [ 13 48 ] 0.06451 [ 13 45 ]-0.05875 +[ 14 34 ] 0.05670 [ 23 150 ] 0.05670 [ 13 52 ]-0.05603 +[ 18 149 ]-0.05186 [ 8 33 ]-0.05186 [ 13 28 ] 0.05136 +[ 20 151 ] 0.04920 [ 13 25 ]-0.04862 [ 13 58 ]-0.04656 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3083295308. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.03456 [ 24 24 152 152]-0.03456 [ 20 20 151 151]-0.02699 +[ 23 23 149 149]-0.02610 [ 14 14 33 33]-0.02610 [ 19 19 151 151]-0.02396 +[ 9 9 151 151]-0.02396 [ 24 24 153 152]-0.02137 [ 24 24 152 153]-0.02137 +[ 15 15 38 37]-0.02137 [ 15 15 37 38]-0.02137 [ 15 15 37 34] 0.02133 +[ 15 15 34 37] 0.02133 [ 24 24 152 150] 0.02133 [ 24 24 150 152] 0.02133 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6932619067. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.841756371433 -1715.085546325231 DIIS + 1 -1.478485293864 -1714.722275247662 DIIS + 2 -1.801636057971 -1715.045426011769 DIIS + 3 -1.668670849316 -1714.912460803114 DIIS + 4 -1.672423824844 -1714.916213778642 DIIS + 5 -1.692129997111 -1714.935919950909 DIIS + 6 -1.693300233600 -1714.937090187398 DIIS + 7 -1.694240286484 -1714.938030240282 DIIS + 8 -1.696134196704 -1714.939924150502 DIIS + 9 -1.695680996704 -1714.939470950502 DIIS + 10 -1.695537926462 -1714.939327880260 DIIS + 11 -1.695762538581 -1714.939552492379 DIIS + 12 -1.695666970398 -1714.939456924196 DIIS + 13 -1.695683399642 -1714.939473353440 DIIS + 14 -1.695708271958 -1714.939498225756 DIIS + 15 -1.695693792122 -1714.939483745920 DIIS + 16 -1.695690796323 -1714.939480750121 DIIS + 17 -1.695696169106 -1714.939486122904 DIIS + 18 -1.695688173995 -1714.939478127793 DIIS + 19 -1.695688743642 -1714.939478697441 DIIS + 20 -1.695689058253 -1714.939479012051 DIIS + 21 -1.695687059400 -1714.939477013198 DIIS + 22 -1.695686678440 -1714.939476632238 DIIS + 23 -1.695686803721 -1714.939476757519 DIIS + 24 -1.695686425326 -1714.939476379124 DIIS + 25 -1.695686499455 -1714.939476453253 DIIS + 26 -1.695686517317 -1714.939476471115 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939476471115 + E(CCSD + T(CCSD)) = -1715.083139060040 + E(CCSD(T)) = -1715.048725942418 + @CHECKOUT-I, Total execution time (CPU/WALL): 135296.71/ 4396.46 seconds. +--executable xvcc finished with status 0 in 4396.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.48142410E-01. + Largest element of DIIS residual : 0.48142410E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46812298E-01. + Largest element of DIIS residual : -0.73469100E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53771889E-02. + Largest element of DIIS residual : 0.22465433E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12714133E-02. + Largest element of DIIS residual : -0.14861997E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71228867E-03. + Largest element of DIIS residual : 0.54423495E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45754437E-03. + Largest element of DIIS residual : -0.37843699E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17442400E-03. + Largest element of DIIS residual : -0.17814034E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10388588E-03. + Largest element of DIIS residual : 0.10222825E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.76052791E-04. + Largest element of DIIS residual : 0.56347829E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31971581E-04. + Largest element of DIIS residual : 0.20370656E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24339808E-04. + Largest element of DIIS residual : 0.19218877E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.90632143E-05. + Largest element of DIIS residual : 0.81794222E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.92588327E-05. + Largest element of DIIS residual : 0.44147082E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31048425E-05. + Largest element of DIIS residual : -0.27299702E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17144825E-05. + Largest element of DIIS residual : 0.15410687E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13063862E-05. + Largest element of DIIS residual : 0.95210345E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73349666E-06. + Largest element of DIIS residual : 0.55395835E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.59583569E-06. + Largest element of DIIS residual : 0.46059351E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28414148E-06. + Largest element of DIIS residual : -0.25577464E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.28090707E-06. + Largest element of DIIS residual : 0.16640022E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10229450E-06. + Largest element of DIIS residual : -0.92415215E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4753.42/ 246.23 seconds. +--executable xlambda finished with status 0 in 246.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243789953798114 0.0000000000D+00 + + + calling reload -9053542081510 -9053542081753 -9053542006821 -9053541947772 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000909 + E(SCF)= -1713.243789953798114 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3624418974 -7112.0336128314 A1 A' (1) + 2 2 -31.9329253901 -868.9390758733 A1 A' (1) + 3 3 -27.4187880513 -746.1031540273 A1 A' (1) + 4 4 -27.4087865577 -745.8309995516 E A' (1) + 5 150 -27.4087865577 -745.8309995516 E A'' (2) + 6 5 -20.6753503985 -562.6048866216 A1 A' (1) + 7 151 -20.6724166331 -562.5250548072 A'' (2) + 8 6 -20.6724166331 -562.5250548071 A' (1) + 9 7 -20.6724162873 -562.5250453983 A' (1) + 10 8 -11.4012245309 -310.2430919411 A1 A' (1) + 11 9 -11.4008767050 -310.2336271172 A' (1) + 12 152 -11.4008732268 -310.2335324684 A'' (2) + 13 10 -11.4008732268 -310.2335324684 A' (1) + 14 11 -4.1250387106 -112.2480098936 A1 A' (1) + 15 12 -2.7140386927 -73.8527474299 A1 A' (1) + 16 153 -2.7021122915 -73.5282135528 E A'' (2) + 17 13 -2.7021122915 -73.5282135528 E A' (1) + 18 14 -1.5076809919 -41.0260855167 A1 A' (1) + 19 154 -1.5051588467 -40.9574544561 E A'' (2) + 20 15 -1.5051588467 -40.9574544561 E A' (1) + 21 16 -1.5051302298 -40.9566757510 A1 A' (1) + 22 17 -0.8442580657 -22.9734299138 A1 A' (1) + 23 155 -0.8100336368 -22.0421358565 E A'' (2) + 24 18 -0.8100336367 -22.0421358565 E A' (1) + 25 19 -0.8059871343 -21.9320249273 A1 A' (1) + 26 20 -0.7078727927 -19.2621979613 A1 A' (1) + 27 21 -0.6599160057 -17.9572274431 E A' (1) + 28 156 -0.6599160057 -17.9572274431 E A'' (2) + 29 22 -0.6441763415 -17.5289294056 E A' (1) + 30 157 -0.6441763415 -17.5289294056 E A'' (2) + 31 23 -0.6394971832 -17.4016030359 A1 A' (1) + 32 158 -0.6344503485 -17.2642716825 A2 A'' (2) + 33 159 -0.6330356242 -17.2257750762 E A'' (2) + 34 24 -0.6330356242 -17.2257750762 E A' (1) + 35 25 -0.6187387541 -16.8367374631 E A' (1) + 36 160 -0.6187387541 -16.8367374631 E A'' (2) + 37 26 -0.6026189140 -16.3980943127 A1 A' (1) + 38 161 -0.4960453742 -13.4980808623 E A'' (2) + 39 27 -0.4960453742 -13.4980808623 E A' (1) + 40 28 -0.3399810974 -9.2513559903 E A' (1) + 41 162 -0.3399810974 -9.2513559903 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084883630 0.2309800997 A1 A' (1) + 43 30 0.0270974903 0.7373601972 A1 A' (1) + 44 163 0.0307874170 0.8377682074 E A'' (2) + 45 31 0.0307874170 0.8377682074 E A' (1) + 46 32 0.0373776356 1.0170971740 A1 A' (1) + 47 33 0.0817328693 2.2240644418 E A' (1) + 48 164 0.0817328693 2.2240644433 E A'' (2) + 49 34 0.0818457959 2.2271373321 A1 A' (1) + 50 35 0.0858545732 2.3362217075 E A' (1) + 51 165 0.0858545732 2.3362217079 E A'' (2) + 52 36 0.0941415428 2.5617216144 A1 A' (1) + 53 37 0.1098040468 2.9879200159 E A' (1) + 54 166 0.1098040468 2.9879200160 E A'' (2) + 55 38 0.1175048639 3.1974699023 E A' (1) + 56 167 0.1175048639 3.1974699028 E A'' (2) + 57 39 0.1224618892 3.3323574198 A1 A' (1) + 58 168 0.1276495147 3.4735198854 A2 A'' (2) + 59 40 0.1374552941 3.7403487090 A1 A' (1) + 60 169 0.1405686268 3.8250667990 E A'' (2) + 61 41 0.1405686268 3.8250667990 E A' (1) + 62 170 0.1434726400 3.9040890133 E A'' (2) + 63 42 0.1434726400 3.9040890133 E A' (1) + 64 43 0.1447586811 3.9390839730 A1 A' (1) + 65 171 0.1525198208 4.1502753186 A2 A'' (2) + 66 172 0.1550846250 4.2200671896 E A'' (2) + 67 44 0.1550846250 4.2200671899 E A' (1) + 68 173 0.1740984107 4.7374586037 E A'' (2) + 69 45 0.1740984107 4.7374586040 E A' (1) + 70 174 0.1821223005 4.9557997445 E A'' (2) + 71 46 0.1821223006 4.9557997483 E A' (1) + 72 47 0.2088926322 5.6842575033 A1 A' (1) + 73 48 0.2324070052 6.3241161241 E A' (1) + 74 175 0.2324070053 6.3241161263 E A'' (2) + 75 49 0.2375495292 6.4640513164 A1 A' (1) + 76 50 0.2518388270 6.8528828770 A1 A' (1) + 77 51 0.2545428170 6.9264621850 E A' (1) + 78 176 0.2545428172 6.9264621916 E A'' (2) + 79 52 0.2717654064 7.3951126685 A1 A' (1) + 80 53 0.2997212749 8.1558305248 E A' (1) + 81 177 0.2997212750 8.1558305258 E A'' (2) + 82 54 0.3053859861 8.3099751519 A1 A' (1) + 83 178 0.3221681816 8.7666419075 E A'' (2) + 84 55 0.3221681816 8.7666419081 E A' (1) + 85 56 0.3290674768 8.9543812767 A1 A' (1) + 86 57 0.3413365592 9.2882399816 A1 A' (1) + 87 179 0.3562693339 9.6945814376 A2 A'' (2) + 88 180 0.3601300644 9.7996372569 E A'' (2) + 89 58 0.3601300644 9.7996372574 E A' (1) + 90 59 0.3791959849 10.3184473287 A1 A' (1) + 91 181 0.3799056328 10.3377578309 E A'' (2) + 92 60 0.3799056329 10.3377578322 E A' (1) + 93 182 0.3852179207 10.4823125325 E A'' (2) + 94 61 0.3852179208 10.4823125343 E A' (1) + 95 62 0.4176985044 11.3661541491 A1 A' (1) + 96 63 0.4528315978 12.3221742225 E A' (1) + 97 183 0.4528315978 12.3221742241 E A'' (2) + 98 64 0.4602357309 12.5236509280 A1 A' (1) + 99 65 0.4879666188 13.2782467517 E A' (1) + 100 184 0.4879666189 13.2782467539 E A'' (2) + 101 185 0.4954344732 13.4814574008 A2 A'' (2) + 102 66 0.5126401371 13.9496473180 A1 A' (1) + 103 67 0.5144168292 13.9979935665 E A' (1) + 104 186 0.5144168295 13.9979935738 E A'' (2) + 105 187 0.5522918527 15.0286253526 E A'' (2) + 106 68 0.5522918528 15.0286253540 E A' (1) + 107 69 0.6025987798 16.3975464348 E A' (1) + 108 188 0.6025987799 16.3975464351 E A'' (2) + 109 70 0.6082979836 16.5526296523 A1 A' (1) + 110 189 0.6134381824 16.6925015723 E A'' (2) + 111 71 0.6134381825 16.6925015755 E A' (1) + 112 72 0.6470194642 17.6062947080 A1 A' (1) + 113 73 0.6670040845 18.1501038739 E A' (1) + 114 190 0.6670040847 18.1501038781 E A'' (2) + 115 74 0.6767879034 18.4163351206 A1 A' (1) + 116 191 0.6800463059 18.5050007592 A2 A'' (2) + 117 192 0.7290674565 19.8389340834 E A'' (2) + 118 75 0.7290674565 19.8389340838 E A' (1) + 119 76 0.7408002681 20.1582001185 A1 A' (1) + 120 193 0.7491426361 20.3852074934 E A'' (2) + 121 77 0.7491426362 20.3852074940 E A' (1) + 122 78 0.8018157305 21.8185152586 A1 A' (1) + 123 194 0.8343169160 22.7029174789 E A'' (2) + 124 79 0.8343169164 22.7029174893 E A' (1) + 125 80 0.8933342295 24.3088602234 A1 A' (1) + 126 81 0.9067529548 24.6740023018 A1 A' (1) + 127 195 0.9123244700 24.8256109377 E A'' (2) + 128 82 0.9123244700 24.8256109379 E A' (1) + 129 196 0.9413882012 25.6164752721 E A'' (2) + 130 83 0.9413882012 25.6164752722 E A' (1) + 131 197 1.0094420532 27.4683147289 E A'' (2) + 132 84 1.0094420533 27.4683147334 E A' (1) + 133 85 1.0157000337 27.6386030360 A1 A' (1) + 134 198 1.0225064459 27.8238149283 A2 A'' (2) + 135 86 1.0448604386 28.4320979954 A1 A' (1) + 136 199 1.0778838947 29.3307119198 E A'' (2) + 137 87 1.0778838949 29.3307119257 E A' (1) + 138 200 1.1259130410 30.6376514345 A2 A'' (2) + 139 88 1.1295333918 30.7361661861 A1 A' (1) + 140 89 1.1623384272 31.6288365843 E A' (1) + 141 201 1.1623384273 31.6288365862 E A'' (2) + 142 90 1.1842075889 32.2239267267 A1 A' (1) + 143 202 1.1846745442 32.2366332278 E A'' (2) + 144 91 1.1846745443 32.2366332279 E A' (1) + 145 203 1.1954420253 32.5296312832 A2 A'' (2) + 146 204 1.2027243043 32.7277921692 E A'' (2) + 147 92 1.2027243045 32.7277921751 E A' (1) + 148 205 1.2490554203 33.9885259285 E A'' (2) + 149 93 1.2490554203 33.9885259285 E A' (1) + 150 94 1.2716509998 34.6033829073 A1 A' (1) + 151 206 1.2838879044 34.9363660098 E A'' (2) + 152 95 1.2838879046 34.9363660139 E A' (1) + 153 207 1.3171535575 35.8415704489 E A'' (2) + 154 96 1.3171535575 35.8415704491 E A' (1) + 155 97 1.3478182819 36.6760000233 E A' (1) + 156 208 1.3478182820 36.6760000248 E A'' (2) + 157 98 1.3480000970 36.6809474614 A1 A' (1) + 158 99 1.4221106897 38.6975992150 A1 A' (1) + 159 209 1.4303016214 38.9204857963 E A'' (2) + 160 100 1.4303016219 38.9204858105 E A' (1) + 161 210 1.4469119431 39.3724756287 E A'' (2) + 162 101 1.4469119431 39.3724756291 E A' (1) + 163 102 1.4743760603 40.1198122532 A1 A' (1) + 164 103 1.4846132132 40.3983793446 A1 A' (1) + 165 211 1.5258567676 41.5206735169 E A'' (2) + 166 104 1.5258567676 41.5206735173 E A' (1) + 167 212 1.5553632751 42.3235864051 A2 A'' (2) + 168 213 1.5748904385 42.8549475338 E A'' (2) + 169 105 1.5748904394 42.8549475604 E A' (1) + 170 106 1.6398146875 44.6216261652 A1 A' (1) + 171 214 1.6538010344 45.0022140133 A2 A'' (2) + 172 107 1.6613172702 45.2067411885 A1 A' (1) + 173 215 1.6621898431 45.2304851045 E A'' (2) + 174 108 1.6621898432 45.2304851069 E A' (1) + 175 216 1.7079070649 46.4745139539 E A'' (2) + 176 109 1.7079070652 46.4745139620 E A' (1) + 177 217 1.7268669195 46.9904378265 E A'' (2) + 178 110 1.7268669196 46.9904378296 E A' (1) + 179 111 1.7676970317 48.1014816657 E A' (1) + 180 218 1.7676970317 48.1014816657 E A'' (2) + 181 219 1.8464259179 50.2438035727 E A'' (2) + 182 112 1.8464259186 50.2438035913 E A' (1) + 183 220 1.8603098109 50.6216035067 E A'' (2) + 184 113 1.8603098113 50.6216035185 E A' (1) + 185 114 1.8757429949 51.0415617948 A1 A' (1) + 186 221 1.8758088295 51.0433532446 A2 A'' (2) + 187 115 1.9118143071 52.0231121000 A1 A' (1) + 188 222 1.9421357479 52.8482004503 E A'' (2) + 189 116 1.9421357479 52.8482004504 E A' (1) + 190 223 1.9533279420 53.1527555354 E A'' (2) + 191 117 1.9533279421 53.1527555396 E A' (1) + 192 224 2.1003079102 57.1522838016 E A'' (2) + 193 118 2.1003079118 57.1522838459 E A' (1) + 194 119 2.1253190073 57.8328703537 A1 A' (1) + 195 120 2.1854746134 59.4697876169 A1 A' (1) + 196 225 2.2279840811 60.6265290408 E A'' (2) + 197 121 2.2279840812 60.6265290435 E A' (1) + 198 122 2.2840496294 62.1521501714 A1 A' (1) + 199 226 2.3597051633 64.2108419096 E A'' (2) + 200 123 2.3597051633 64.2108419101 E A' (1) + 201 124 2.4768593019 67.3987680914 A1 A' (1) + 202 227 2.6197050964 71.2857997729 A2 A'' (2) + 203 228 2.6828265405 73.0034215904 E A'' (2) + 204 125 2.6828265410 73.0034216026 E A' (1) + 205 229 2.7710060392 75.4029077370 E A'' (2) + 206 126 2.7710060393 75.4029077382 E A' (1) + 207 127 2.8600742121 77.8265759376 A1 A' (1) + 208 128 3.0011596376 81.6657055440 A1 A' (1) + 209 129 3.0857605506 83.9678134228 E A' (1) + 210 230 3.0857605508 83.9678134277 E A'' (2) + 211 130 3.1280061050 85.1173733994 A1 A' (1) + 212 131 3.2045797662 87.2010486545 A1 A' (1) + 213 231 3.5928228671 97.7656805247 A2 A'' (2) + 214 132 3.6000610595 97.9626417547 E A' (1) + 215 232 3.6000610596 97.9626417550 E A'' (2) + 216 233 3.6360708334 98.9425175176 E A'' (2) + 217 133 3.6360708335 98.9425175187 E A' (1) + 218 134 3.6380988913 98.9977037773 A1 A' (1) + 219 234 3.6487812510 99.2883855629 E A'' (2) + 220 135 3.6487812511 99.2883855655 E A' (1) + 221 235 3.6603621316 99.6035173463 E A'' (2) + 222 136 3.6603621316 99.6035173465 E A' (1) + 223 137 3.6715517222 99.9080015863 A1 A' (1) + 224 138 3.7502485580 102.0494513565 A1 A' (1) + 225 236 3.7580711552 102.2623150482 E A'' (2) + 226 139 3.7580711552 102.2623150484 E A' (1) + 227 237 3.7758030506 102.7448244517 E A'' (2) + 228 140 3.7758030506 102.7448244536 E A' (1) + 229 238 3.8024926795 103.4710861765 E A'' (2) + 230 141 3.8024926795 103.4710861766 E A' (1) + 231 239 3.8299512275 104.2182712539 A2 A'' (2) + 232 142 4.0780043671 110.9681403393 A1 A' (1) + 233 143 4.1287112214 112.3479439930 E A' (1) + 234 240 4.1287112214 112.3479439938 E A'' (2) + 235 144 4.1683705104 113.4271281129 A1 A' (1) + 236 145 4.2219857720 114.8860735501 A1 A' (1) + 237 241 4.2692725780 116.1728129585 E A'' (2) + 238 146 4.2692725780 116.1728129590 E A' (1) + 239 147 4.5092847863 122.7038771790 E A' (1) + 240 242 4.5092847863 122.7038771793 E A'' (2) + 241 148 4.6343021260 126.1057719411 A1 A' (1) + 242 243 4.6731382014 127.1625552797 A2 A'' (2) + 243 149 4.8318623194 131.4816581103 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 13.20/ 3.51 seconds. +--executable xvscf finished with status 0 in 3.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69313820 AO integrals were read. + 72408777 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48048646 AO integrals were read. + 49893010 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94228233 AO integrals were read. + 98083917 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3624419 1 123 1.7268669 1 + 2 -31.9329254 1 124 1.7676970 1 + 3 -27.4187881 1 125 1.8464259 1 + 4 -27.4087866 1 126 1.8603098 1 + 5 -20.6753504 1 127 1.8757430 1 + 6 -20.6724166 1 128 1.9118143 1 + 7 -20.6724163 1 129 1.9421357 1 + 8 -11.4012245 1 130 1.9533279 1 + 9 -11.4008767 1 131 2.1003079 1 + 10 -11.4008732 1 132 2.1253190 1 + 11 -4.1250387 1 133 2.1854746 1 + 12 -2.7140387 1 134 2.2279841 1 + 13 -2.7021123 1 135 2.2840496 1 + 14 -1.5076810 1 136 2.3597052 1 + 15 -1.5051588 1 137 2.4768593 1 + 16 -1.5051302 1 138 2.6828265 1 + 17 -0.8442581 1 139 2.7710060 1 + 18 -0.8100336 1 140 2.8600742 1 + 19 -0.8059871 1 141 3.0011596 1 + 20 -0.7078728 1 142 3.0857606 1 + 21 -0.6599160 1 143 3.1280061 1 + 22 -0.6441763 1 144 3.2045798 1 + 23 -0.6394972 1 145 3.6000611 1 + 24 -0.6330356 1 146 3.6360708 1 + 25 -0.6187388 1 147 3.6380989 1 + 26 -0.6026189 1 148 3.6487813 1 + 27 -0.4960454 1 149 3.6603621 1 + 28 -0.3399811 1 150 3.6715517 1 + 29 -27.4087866 2 151 3.7502486 1 + 30 -20.6724166 2 152 3.7580712 1 + 31 -11.4008732 2 153 3.7758031 1 + 32 -2.7021123 2 154 3.8024927 1 + 33 -1.5051588 2 155 4.0780044 1 + 34 -0.8100336 2 156 4.1287112 1 + 35 -0.6599160 2 157 4.1683705 1 + 36 -0.6441763 2 158 4.2219858 1 + 37 -0.6344503 2 159 4.2692726 1 + 38 -0.6330356 2 160 4.5092848 1 + 39 -0.6187388 2 161 4.6343021 1 + 40 -0.4960454 2 162 4.8318623 1 + 41 -0.3399811 2 163 0.0307874 2 + 42 0.0084884 1 164 0.0817329 2 + 43 0.0270975 1 165 0.0858546 2 + 44 0.0307874 1 166 0.1098040 2 + 45 0.0373776 1 167 0.1175049 2 + 46 0.0817329 1 168 0.1276495 2 + 47 0.0818458 1 169 0.1405686 2 + 48 0.0858546 1 170 0.1434726 2 + 49 0.0941415 1 171 0.1525198 2 + 50 0.1098040 1 172 0.1550846 2 + 51 0.1175049 1 173 0.1740984 2 + 52 0.1224619 1 174 0.1821223 2 + 53 0.1374553 1 175 0.2324070 2 + 54 0.1405686 1 176 0.2545428 2 + 55 0.1434726 1 177 0.2997213 2 + 56 0.1447587 1 178 0.3221682 2 + 57 0.1550846 1 179 0.3562693 2 + 58 0.1740984 1 180 0.3601301 2 + 59 0.1821223 1 181 0.3799056 2 + 60 0.2088926 1 182 0.3852179 2 + 61 0.2324070 1 183 0.4528316 2 + 62 0.2375495 1 184 0.4879666 2 + 63 0.2518388 1 185 0.4954345 2 + 64 0.2545428 1 186 0.5144168 2 + 65 0.2717654 1 187 0.5522919 2 + 66 0.2997213 1 188 0.6025988 2 + 67 0.3053860 1 189 0.6134382 2 + 68 0.3221682 1 190 0.6670041 2 + 69 0.3290675 1 191 0.6800463 2 + 70 0.3413366 1 192 0.7290675 2 + 71 0.3601301 1 193 0.7491426 2 + 72 0.3791960 1 194 0.8343169 2 + 73 0.3799056 1 195 0.9123245 2 + 74 0.3852179 1 196 0.9413882 2 + 75 0.4176985 1 197 1.0094421 2 + 76 0.4528316 1 198 1.0225064 2 + 77 0.4602357 1 199 1.0778839 2 + 78 0.4879666 1 200 1.1259130 2 + 79 0.5126401 1 201 1.1623384 2 + 80 0.5144168 1 202 1.1846745 2 + 81 0.5522919 1 203 1.1954420 2 + 82 0.6025988 1 204 1.2027243 2 + 83 0.6082980 1 205 1.2490554 2 + 84 0.6134382 1 206 1.2838879 2 + 85 0.6470195 1 207 1.3171536 2 + 86 0.6670041 1 208 1.3478183 2 + 87 0.6767879 1 209 1.4303016 2 + 88 0.7290675 1 210 1.4469119 2 + 89 0.7408003 1 211 1.5258568 2 + 90 0.7491426 1 212 1.5553633 2 + 91 0.8018157 1 213 1.5748904 2 + 92 0.8343169 1 214 1.6538010 2 + 93 0.8933342 1 215 1.6621898 2 + 94 0.9067530 1 216 1.7079071 2 + 95 0.9123245 1 217 1.7268669 2 + 96 0.9413882 1 218 1.7676970 2 + 97 1.0094421 1 219 1.8464259 2 + 98 1.0157000 1 220 1.8603098 2 + 99 1.0448604 1 221 1.8758088 2 + 100 1.0778839 1 222 1.9421357 2 + 101 1.1295334 1 223 1.9533279 2 + 102 1.1623384 1 224 2.1003079 2 + 103 1.1842076 1 225 2.2279841 2 + 104 1.1846745 1 226 2.3597052 2 + 105 1.2027243 1 227 2.6197051 2 + 106 1.2490554 1 228 2.6828265 2 + 107 1.2716510 1 229 2.7710060 2 + 108 1.2838879 1 230 3.0857606 2 + 109 1.3171536 1 231 3.5928229 2 + 110 1.3478183 1 232 3.6000611 2 + 111 1.3480001 1 233 3.6360708 2 + 112 1.4221107 1 234 3.6487813 2 + 113 1.4303016 1 235 3.6603621 2 + 114 1.4469119 1 236 3.7580712 2 + 115 1.4743761 1 237 3.7758031 2 + 116 1.4846132 1 238 3.8024927 2 + 117 1.5258568 1 239 3.8299512 2 + 118 1.5748904 1 240 4.1287112 2 + 119 1.6398147 1 241 4.2692726 2 + 120 1.6613173 1 242 4.5092848 2 + 121 1.6621898 1 243 4.6731382 2 + 122 1.7079071 1 +------------------------------------------------------------------------ + -261.36244189743650 -31.932925390089920 -27.418788051300915 -27.408786557745788 -20.675350398451016 -20.672416633075123 -20.672416287307641 -11.401224530948298 -11.400876705048235 -11.400873226768207 -4.1250387105851276 -2.7140386927153832 -2.7021122914605780 -1.5076809919443428 -1.5051588467237993 -1.5051302298377269 -0.84425806568323059 -0.81003363674966833 -0.80598713431565794 -0.70787279272579018 -0.65991600570589237 -0.64417634149352443 -0.63949718322443461 -0.63303562420767201 -0.61873875412979129 -0.60261891399036482 -0.49604537424211381 -0.33998109740798332 -27.408786557744847 -20.672416633075649 -11.400873226768898 -2.7021122914610185 -1.5051588467246009 -0.81003363675005247 -0.65991600570582609 -0.64417634149326997 -0.63445034854317939 -0.63303562420779191 -0.61873875412971235 -0.49604537424234457 -0.33998109740601312 8.4883629870225151E-003 2.7097490281607753E-002 3.0787416982279752E-002 3.7377635639248251E-002 8.1732869258436550E-002 8.1845795906826696E-002 8.5854573180416796E-002 9.4141542779700368E-002 0.10980404678515024 0.11750486387802508 0.12246188923390876 0.13745529413090785 0.14056862684073285 0.14347263995807233 0.14475868114123255 0.15508462498553022 0.17409841074110985 0.18212230063509460 0.20889263216655576 0.23240700522921068 0.23754952923086722 0.25183882701858029 0.25454281699554765 0.27176540640457797 0.29972127491455469 0.30538598606826300 0.32216818157607602 0.32906747683864002 0.34133655922723954 0.36013006444366891 0.37919598489377920 0.37990563288237938 0.38521792075829353 0.41769850440830097 0.45283159776932025 0.46023573090288811 0.48796661884104819 0.51264013714155177 0.51441682919021026 0.55229185275378723 0.60259877984715804 0.60829798356635634 0.61343818247451776 0.64701946421418088 0.66700408454399029 0.67678790342592776 0.72906745651754157 0.74080026811538247 0.74914263616494237 0.80181573049327448 0.83431691640060890 0.89333422950412344 0.90675295478676388 0.91232446998347727 0.94138820124215339 1.0094420533364701 1.0157000336848454 1.0448604386416704 1.0778838949330172 1.1295333917522794 1.1623384272429265 1.1842075889000625 1.1846745442517399 1.2027243045318670 1.2490554202595674 1.2716509998290306 1.2838879045714819 1.3171535574727458 1.3478182819358022 1.3480000969528223 1.4221106897134370 1.4303016218746682 1.4469119430750663 1.4743760603216398 1.4846132131811147 1.5258567676242549 1.5748904394344365 1.6398146874516195 1.6613172702006682 1.6621898431989750 1.7079070651737773 1.7268669195838915 1.7676970317400091 1.8464259186226470 1.8603098113167045 1.8757429949249467 1.9118143070974898 1.9421357478797903 1.9533279421427245 2.1003079117954724 2.1253190072559263 2.1854746134255247 2.2279840812334903 2.2840496294431700 2.3597051633225927 2.4768593018830742 2.6828265409909884 2.7710060392674127 2.8600742120870613 3.0011596376247671 3.0857605505941526 3.1280061049509160 3.2045797662207791 3.6000610595471012 3.6360708334565346 3.6380988912639709 3.6487812510648481 3.6603621316260266 3.6715517222201264 3.7502485579802860 3.7580711551933166 3.7758030506315494 3.8024926794645557 4.0780043670742385 4.1287112213871380 4.1683705104416751 4.2219857719599618 4.2692725779968299 4.5092847862692143 4.6343021259672730 4.8318623194392565 3.0787416981346415E-002 8.1732869315576245E-002 8.5854573196561743E-002 0.10980404678604784 0.11750486389314198 0.12764951470096539 0.14056862683994942 0.14347263995736551 0.15251982075224166 0.15508462497328318 0.17409841072912760 0.18212230049748682 0.23240700530805053 0.25454281723868460 0.29972127495126843 0.32216818155306737 0.35626933387052645 0.36013006442370304 0.37990563283590284 0.38521792069066563 0.45283159782757043 0.48796661892210302 0.49543447323495871 0.51441682945640232 0.55229185270267778 0.60259877985709731 0.61343818235500447 0.66700408469951855 0.68004630588479731 0.72906745650434501 0.74914263614324317 0.83431691601748059 0.91232446997705541 0.94138820123599165 1.0094420531685451 1.0225064458966358 1.0778838947157832 1.1259130410293561 1.1623384273160069 1.1846745442486488 1.1954420253121643 1.2027243043135833 1.2490554202588116 1.2838879044206168 1.3171535574651987 1.3478182819924296 1.4303016213527047 1.4469119430617736 1.5258567676078971 1.5553632751043716 1.5748904384541500 1.6538010343588281 1.6621898431108275 1.7079070648746906 1.7268669194713897 1.7676970317403664 1.8464259179385138 1.8603098108830962 1.8758088294985726 1.9421357478774950 1.9533279419893499 2.1003079101670612 2.2279840811320430 2.3597051633021238 2.6197050963939978 2.6828265405438705 2.7710060392222733 3.0857605507747294 3.5928228670905669 3.6000610595564098 3.6360708334140459 3.6487812509692223 3.6603621316171062 3.7580711551852710 3.7758030505601750 3.8024926794608720 3.8299512274685230 4.1287112214149708 4.2692725779810194 4.5092847862820555 4.6731382014071352 + @CHECKOUT-I, Total execution time (CPU/WALL): 923.47/ 190.39 seconds. +--executable xvtran finished with status 0 in 190.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306263 + PPPH 85170115 + PPHH 17238133 + PHPH 8882567 + PHHH 3599702 + HHHH 188924 + + TOTAL 220385704 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.80/ 28.39 seconds. +--executable xintprc finished with status 0 in 28.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.66/ 6.66 seconds. +--executable xfillfc finished with status 0 in 6.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96258 1.96258 1.96258 + 1.96127 1.95087 1.93932 1.93932 1.93842 1.93842 1.93631 1.93552 + 1.93552 1.93113 1.92988 1.92988 1.91385 1.90344 1.90344 1.87230 + 1.87230 0.12283 0.12283 0.10359 0.10359 0.08821 0.08009 0.07082 + 0.06824 0.06824 0.02828 0.02672 0.02672 0.02442 0.02383 0.02383 + 0.02137 0.01811 0.01811 0.01309 0.01300 0.01300 0.01255 0.01239 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00895 + 0.00876 0.00876 0.00843 0.00834 0.00834 0.00769 0.00769 0.00764 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00519 0.00519 0.00473 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00320 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00233 0.00233 + 0.00210 0.00210 0.00209 0.00206 0.00206 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00104 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1037.31/ 144.79 seconds. +--executable xdens finished with status 0 in 145.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.74/ 42.33 seconds. +--executable xanti finished with status 0 in 42.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 961.14/ 31.76 seconds. +--executable xbcktrn finished with status 0 in 31.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3445864150 + FE#1 y -0.0000000001 + C #2 x 1.3553710285 + C #2 y 0.0000000000 + C #3 x 0.1275451149 + C #3 y 1.4860693036 + C #3 z -2.5739475373 + C #4 x 0.0637725575 + C #4 y -1.4860693035 + O #5 x -1.7041177134 + O #5 y 0.0000000000 + O #6 x -0.1247716017 + O #6 y -1.7170242982 + O #6 z 2.9739733223 + O #7 x -0.0623858008 + O #7 y 1.7170242981 + + + FE#1 0.3445864150 -0.0000000001 0.0000000000 + C #2 1.3553710285 0.0000000000 0.0000000000 + C #3 1 0.0637725575 0.7430346518 -1.2869737687 + C #3 2 0.0637725575 0.7430346518 1.2869737687 + C #4 0.0637725575 -1.4860693035 0.0000000000 + O #5 -1.7041177134 0.0000000000 0.0000000000 + O #6 1 -0.0623858008 -0.8585121491 1.4869866611 + O #6 2 -0.0623858008 -0.8585121491 -1.4869866611 + O #7 -0.0623858008 1.7170242981 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.8157286273 + FE#1 y 0.0000000001 + C #2 x 0.1673923320 + C #2 y 0.0000000005 + C #3 x -9.9381000687 + C #3 y -0.9177479651 + C #3 z 1.5895861043 + C #4 x -4.9690500331 + C #4 y 0.9177479670 + O #5 x 58.2857645060 + O #5 y -0.0000000002 + O #6 x -2.4868520725 + O #6 y 55.2983142587 + O #6 z -95.7794898710 + O #7 x -1.2434260365 + O #7 y -55.2983142611 + + + FE#1 -39.8157286273 0.0000000001 0.0000000000 + C #2 0.1673923320 0.0000000005 0.0000000000 + C #3 1 -4.9690500343 -0.4588739826 0.7947930521 + C #3 2 -4.9690500343 -0.4588739826 -0.7947930521 + C #4 -4.9690500331 0.9177479670 0.0000000000 + O #5 58.2857645060 -0.0000000002 0.0000000000 + O #6 1 -1.2434260362 27.6491571293 -47.8897449355 + O #6 2 -1.2434260362 27.6491571293 47.8897449355 + O #7 -1.2434260365 -55.2983142611 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1343167678 + FE#1 y 0.0000000001 + C #2 x 1.0384212456 + C #2 y -0.0000000000 + C #3 x -0.0017403552 + C #3 y 1.0016830917 + C #3 z -1.7349660081 + C #4 x -0.0008701776 + C #4 y -1.0016830918 + O #5 x -0.8071170775 + O #5 y 0.0000000000 + O #6 x -0.0629179116 + O #6 y -0.8007213504 + O #6 z 1.3868900617 + O #7 x -0.0314589558 + O #7 y 0.8007213505 + + + FE#1 -0.1343167678 0.0000000001 0.0000000000 + C #2 1.0384212456 -0.0000000000 0.0000000000 + C #3 1 -0.0008701776 0.5008415458 -0.8674830041 + C #3 2 -0.0008701776 0.5008415458 0.8674830041 + C #4 -0.0008701776 -1.0016830918 0.0000000000 + O #5 -0.8071170775 0.0000000000 0.0000000000 + O #6 1 -0.0314589558 -0.4003606752 0.6934450309 + O #6 2 -0.0314589558 -0.4003606752 -0.6934450309 + O #7 -0.0314589558 0.8007213505 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.02922288 -5.15777098 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.49 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.4693494320 + FE#1 y -0.0000000002 + C #2 x 6.4896565566 + C #2 y -0.0000000005 + C #3 x 4.5560735406 + C #3 y 5.8683985141 + C #3 z -10.1643643854 + C #4 x 2.2780367691 + C #4 y -5.8683985159 + O #5 x -34.0803765471 + O #5 y 0.0000000002 + O #6 x 0.8581734990 + O #6 y -32.1362814464 + O #6 z 55.6616722334 + O #7 x 0.4290867498 + O #7 y 32.1362814487 + + + FE#1 19.4693494320 -0.0000000002 0.0000000000 + C #2 6.4896565566 -0.0000000005 0.0000000000 + C #3 1 2.2780367703 2.9341992570 -5.0821821927 + C #3 2 2.2780367703 2.9341992570 5.0821821927 + C #4 2.2780367691 -5.8683985159 0.0000000000 + O #5 -34.0803765471 0.0000000002 0.0000000000 + O #6 1 0.4290867495 -16.0681407232 27.8308361167 + O #6 2 0.4290867495 -16.0681407232 -27.8308361167 + O #7 0.4290867498 32.1362814487 0.0000000000 + + + Evaluation of 2e integral derivatives required 2088.30 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0010585432 + FE#1 y -0.0000000000 + C #2 x 0.0007095848 + C #2 y 0.0000000000 + C #3 x 0.0000919586 + C #3 y 0.0002393115 + C #3 z -0.0004144997 + C #4 x 0.0000459793 + C #4 y -0.0002393115 + O #5 x 0.0000907922 + O #5 y 0.0000000000 + O #6 x 0.0000801522 + O #6 y 0.0003563176 + O #6 z -0.0006171602 + O #7 x 0.0000400761 + O #7 y -0.0003563176 + + + FE#1 -0.0010585432 -0.0000000000 0.0000000000 + C #2 0.0007095848 0.0000000000 0.0000000000 + C #3 1 0.0000459793 0.0001196558 -0.0002072498 + C #3 2 0.0000459793 0.0001196558 0.0002072498 + C #4 0.0000459793 -0.0002393115 0.0000000000 + O #5 0.0000907922 0.0000000000 0.0000000000 + O #6 1 0.0000400761 0.0001781588 -0.0003085801 + O #6 2 0.0000400761 0.0001781588 0.0003085801 + O #7 0.0000400761 -0.0003563176 0.0000000000 + + + Molecular gradient norm 0.160E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.54926511 -1.39609290 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2091.77/ 178.40 seconds. +--executable xvdint finished with status 0 in 178.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.001058543188199 -0.000000000001467 0.000000000000000 + 0.000709584786697 0.000000000000016 0.000000000000000 + 0.000045979319649 0.000119655750850 -0.000207249840246 + 0.000045979319649 0.000119655750850 0.000207249840246 + 0.000045979319214 -0.000239311500261 0.000000000000000 + 0.000090792200028 0.000000000000066 0.000000000000000 + 0.000040076080979 0.000178158812570 -0.000308580114539 + 0.000040076080979 0.000178158812570 0.000308580114539 + 0.000040076081129 -0.000356317625197 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .44423E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.324566026230314 0.000709584786683 + [rFeCE] 3.485162600926214 0.000238295189042 + [aCAxC] 1.591758111213444 -0.000133268907116 + [rFeCE] 3.485162600926214 0.000238295189042 + [aCAxC] 1.591758111213444 -0.000133268907116 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.485162600926214 0.000238295189042 + [aCAxC] 1.591758111213444 -0.000133268907116 + [dnC ] -2.094395102393196 0.000000000001196 + [rFeOA] 5.523333810853694 0.000090792200014 + [aCAxC] 1.591758111213444 -0.000133268907116 + [d0 ] 0.000000000000000 0.000000000000099 + [rFeOE] 5.676869518784053 0.000356339188736 + [aCAxO] 1.570256958143503 -0.000226415631699 + [d0 ] 0.000000000000000 0.000000000000099 + [rFeOE] 5.676869518784053 0.000356339188736 + [aCAxO] 1.570256958143503 -0.000226415631699 + [d0 ] 0.000000000000000 0.000000000000099 + [rFeOE] 5.676869518784053 0.000356339188736 + [aCAxO] 1.570256958143503 -0.000226415631699 + [d0 ] -0.000000000000000 0.000000000000099 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 0.855223 -0.149905 -0.061227 -0.151265 -0.152420 + rFeCE -0.149905 1.576515 -0.343601 -0.066404 -0.732895 + aCAxC -0.061227 -0.343601 1.024366 -0.070565 0.148788 + rFeOA -0.151265 -0.066404 -0.070565 0.850622 -0.232833 + rFeOE -0.152420 -0.732895 0.148788 -0.232833 1.289961 + aCAxO -0.064842 0.134279 -0.582647 -0.068947 -0.226264 + + aCAxO + rFeCA -0.064842 + rFeCE 0.134279 + aCAxC -0.582647 + rFeOA -0.068947 + rFeOE -0.226264 + aCAxO 0.593557 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.248448 0.417748 0.363841 0.792640 0.053917 + rFeCE 0.229480 0.379975 0.311186 -0.385328 -0.255347 + aCAxC 0.500422 -0.269696 0.103405 -0.017832 -0.740524 + rFeOA 0.262138 0.426802 -0.848592 0.092266 -0.128369 + rFeOE 0.288173 0.481380 0.188922 -0.462840 0.323163 + aCAxO 0.695291 -0.441002 -0.065507 0.013822 0.512447 + + 6 + rFeCA 0.013930 + rFeCE -0.701741 + aCAxC 0.342717 + rFeOA -0.063434 + rFeOE 0.575225 + aCAxO -0.234526 + The eigenvalues of the Hessian matrix: + 0.07558 0.49667 0.99494 0.99974 1.23638 2.38693 + Gradients along Hessian eigenvectors: + 0.00007 0.00103 0.00042 0.00013 0.00012 0.00007 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00183. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0007095848 -0.0007137386 1.7592845686 1.7585708300 + rFeCE 0.0002382952 -0.0003155510 1.8442686156 1.8439530647 + aCAxC -0.0001332689 0.0039694189 91.2010217782 91.2049911971 + rFeOA 0.0000907922 -0.0003996419 2.9228223665 2.9224227246 + rFeOE 0.0003563392 -0.0004051515 3.0040699638 3.0036648124 + aCAxO -0.0002264156 0.0095861060 89.9690964527 89.9786825587 +-------------------------------------------------------------------------- + Minimum force: 0.000090792 / RMS force: 0.000356964 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303593460 0.0396588932 0.0396588932 + Rotational constants (in MHz): + 910.1504238043 1188.9438729696 1188.9438729696 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74844644 0.00000000 -0.00000000 + C 6 2.57477082 0.00000000 -0.00000000 + C 6 -0.82172517 1.74189785 -3.01705558 + C 6 -0.82172517 -3.48379570 0.00000000 + C 6 -0.82172517 1.74189785 3.01705558 + O 8 4.77413216 0.00000000 -0.00000000 + O 8 -0.74633459 2.83805175 -4.91564983 + O 8 -0.74633459 -5.67610350 0.00000000 + O 8 -0.74633459 2.83805175 4.91564983 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75857 0.00000 + C [ 3] 1.84395 2.57471 0.00000 + C [ 4] 1.84395 2.57471 3.19311 0.00000 + C [ 5] 1.84395 2.57471 3.19311 3.19311 0.00000 + O [ 6] 2.92242 1.16385 3.48818 3.48818 3.48818 + O [ 7] 3.00366 3.48003 1.16081 4.23788 4.23788 + O [ 8] 3.00366 3.48003 4.23788 1.16081 4.23788 + O [ 9] 3.00366 3.48003 4.23788 4.23788 1.16081 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.18999 0.00000 + O [ 8] 4.18999 5.20250 0.00000 + O [ 9] 4.18999 5.20250 5.20250 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303593460 0.0396588932 0.0396588932 + Rotational constants (in MHz): + 910.1504238043 1188.9438729696 1188.9438729696 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.59/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.748446436374947 0.000000000000000 -0.000000000000001 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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1 3 1 1 1 + +Running with 32 threads/proc + +O #6 -0.746334587827408 2.838051750294011 -4.915649826019011 + 10 4 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 7.8960000000000002E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 579.8951410041 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.19/ 0.09 SECONDS. + @TWOEL-I, 69306078 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94215833 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48043260 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211565171. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1386.85/ 61.52 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1388.08/ 61.71 seconds. +--executable xvmol finished with status 0 in 61.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.242846202689634 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.243258468080512 0.1279106512D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243464646816847 0.7125410796D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243567762011935 0.3945043057D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.243619332906746 0.4275125183D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.243645125209696 0.1026871441D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.243658023386615 0.1174661399D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.243664473976423 0.7076425693D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.243670927040057 0.3956000718D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.243670927252424 0.1597235952D-04 + current occupation vector + 28 13 + 28 13 + 10 -1713.243670927278799 0.7956204201D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.243670927304265 0.1107341919D-04 + current occupation vector + 28 13 + 28 13 + 12 -1713.243670927304265 0.5997072731D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.243670927344738 0.8637928743D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.243670927313815 0.3799887354D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.243670927300172 0.2534766020D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.243670927301991 0.3058941123D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.243670927305629 0.1153238239D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.243670927334279 0.8399079982D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.243670927310177 0.3793393197D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.243670927311086 0.1412119377D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.243670927323819 0.7618302461D-08 + current occupation vector + 28 13 + 28 13 + 22 -1713.243670927313360 0.5571034523D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.243670927322000 0.7060451113D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.243670927332914 0.5223594474D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.243670927317453 0.9268870338D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.243670927316998 0.5305924367D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243670927354287 0.4151193167D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.243670927343373 0.1604860023D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.243670927335188 0.1720086074D-08 + current occupation vector + 28 13 + 28 13 + 30 -1713.243670927327457 0.1560579888D-08 + current occupation vector + 28 13 + 28 13 + 31 -1713.243670927314270 0.1187710374D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000057 + E(SCF)= -1713.243670927332005 0.6018150978D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3625319064 -7112.0360621003 A1 A' (1) + 2 2 -31.9330484644 -868.9424248965 A1 A' (1) + 3 3 -27.4189107139 -746.1064918459 A1 A' (1) + 4 4 -27.4089030978 -745.8341707676 E A' (1) + 5 150 -27.4089030978 -745.8341707676 E A'' (2) + 6 5 -20.6752093760 -562.6010492064 A1 A' (1) + 7 6 -20.6724375361 -562.5256236084 A' (1) + 8 151 -20.6724375361 -562.5256236084 A'' (2) + 9 7 -20.6724371892 -562.5256141674 A' (1) + 10 8 -11.4012197389 -310.2429615433 A1 A' (1) + 11 9 -11.4008689118 -310.2334150523 A' (1) + 12 10 -11.4008654344 -310.2333204281 A' (1) + 13 152 -11.4008654344 -310.2333204281 A'' (2) + 14 11 -4.1251625732 -112.2513803679 A1 A' (1) + 15 12 -2.7141731229 -73.8564054611 A1 A' (1) + 16 13 -2.7022316371 -73.5314611119 E A' (1) + 17 153 -2.7022316371 -73.5314611119 E A'' (2) + 18 14 -1.5073886014 -41.0181291652 A1 A' (1) + 19 15 -1.5052514956 -40.9599755592 E A' (1) + 20 154 -1.5052514956 -40.9599755592 E A'' (2) + 21 16 -1.5051797642 -40.9580236508 A1 A' (1) + 22 17 -0.8442941974 -22.9744131066 A1 A' (1) + 23 155 -0.8100665541 -22.0430315838 E A'' (2) + 24 18 -0.8100665541 -22.0430315838 E A' (1) + 25 19 -0.8059369615 -21.9306596569 A1 A' (1) + 26 20 -0.7078767829 -19.2623065398 A1 A' (1) + 27 156 -0.6598737825 -17.9560784919 E A'' (2) + 28 21 -0.6598737825 -17.9560784919 E A' (1) + 29 22 -0.6442512382 -17.5309674483 E A' (1) + 30 157 -0.6442512382 -17.5309674483 E A'' (2) + 31 23 -0.6395682966 -17.4035381303 A1 A' (1) + 32 158 -0.6345149034 -17.2660283098 A2 A'' (2) + 33 24 -0.6331139678 -17.2279069143 E A' (1) + 34 159 -0.6331139678 -17.2279069143 E A'' (2) + 35 25 -0.6186645754 -16.8347189579 E A' (1) + 36 160 -0.6186645754 -16.8347189579 E A'' (2) + 37 26 -0.6026574025 -16.3991416394 A1 A' (1) + 38 27 -0.4960894277 -13.4992796170 E A' (1) + 39 161 -0.4960894277 -13.4992796170 E A'' (2) + 40 162 -0.3400736455 -9.2538743510 E A'' (2) + 41 28 -0.3400736455 -9.2538743510 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084630948 0.2302925178 A1 A' (1) + 43 30 0.0270960429 0.7373208116 A1 A' (1) + 44 163 0.0307843979 0.8376860543 E A'' (2) + 45 31 0.0307843979 0.8376860543 E A' (1) + 46 32 0.0373537965 1.0164484783 A1 A' (1) + 47 164 0.0817254869 2.2238635582 E A'' (2) + 48 33 0.0817254870 2.2238635613 E A' (1) + 49 34 0.0818487060 2.2272165197 A1 A' (1) + 50 165 0.0858627226 2.3364434638 E A'' (2) + 51 35 0.0858627226 2.3364434646 E A' (1) + 52 36 0.0941322918 2.5614698818 A1 A' (1) + 53 166 0.1098204130 2.9883653643 E A'' (2) + 54 37 0.1098204131 2.9883653647 E A' (1) + 55 167 0.1174979973 3.1972830532 E A'' (2) + 56 38 0.1174979973 3.1972830541 E A' (1) + 57 39 0.1224521176 3.3320915194 A1 A' (1) + 58 168 0.1276843747 3.4744684748 A2 A'' (2) + 59 40 0.1374604720 3.7404896071 A1 A' (1) + 60 169 0.1405975542 3.8258539520 E A'' (2) + 61 41 0.1405975542 3.8258539536 E A' (1) + 62 170 0.1434786471 3.9042524754 E A'' (2) + 63 42 0.1434786471 3.9042524759 E A' (1) + 64 43 0.1447606943 3.9391387544 A1 A' (1) + 65 171 0.1525043074 4.1498531791 A2 A'' (2) + 66 172 0.1551067442 4.2206690854 E A'' (2) + 67 44 0.1551067442 4.2206690856 E A' (1) + 68 173 0.1741095538 4.7377618222 E A'' (2) + 69 45 0.1741095538 4.7377618224 E A' (1) + 70 174 0.1821169795 4.9556549541 E A'' (2) + 71 46 0.1821169797 4.9556549587 E A' (1) + 72 47 0.2089024791 5.6845254528 A1 A' (1) + 73 175 0.2323865298 6.3235589595 E A'' (2) + 74 48 0.2323865300 6.3235589655 E A' (1) + 75 49 0.2375462280 6.4639614843 A1 A' (1) + 76 50 0.2519005467 6.8545623560 A1 A' (1) + 77 176 0.2545403649 6.9263954596 E A'' (2) + 78 51 0.2545403654 6.9263954750 E A' (1) + 79 52 0.2717469159 7.3946095174 A1 A' (1) + 80 177 0.2997315546 8.1561102483 E A'' (2) + 81 53 0.2997315547 8.1561102513 E A' (1) + 82 54 0.3053853203 8.3099570355 A1 A' (1) + 83 178 0.3221799795 8.7669629470 E A'' (2) + 84 55 0.3221799796 8.7669629477 E A' (1) + 85 56 0.3290692797 8.9544303360 A1 A' (1) + 86 57 0.3413520725 9.2886621179 A1 A' (1) + 87 179 0.3562662084 9.6944963888 A2 A'' (2) + 88 180 0.3601385747 9.7998688327 E A'' (2) + 89 58 0.3601385747 9.7998688327 E A' (1) + 90 59 0.3792513733 10.3199545236 A1 A' (1) + 91 181 0.3799249457 10.3382833596 E A'' (2) + 92 60 0.3799249457 10.3382833611 E A' (1) + 93 182 0.3852201305 10.4823726637 E A'' (2) + 94 61 0.3852201305 10.4823726648 E A' (1) + 95 62 0.4176867120 11.3658332621 A1 A' (1) + 96 183 0.4528405154 12.3224168836 E A'' (2) + 97 63 0.4528405155 12.3224168873 E A' (1) + 98 64 0.4602881318 12.5250768285 A1 A' (1) + 99 184 0.4880492966 13.2804965266 E A'' (2) + 100 65 0.4880492968 13.2804965346 E A' (1) + 101 185 0.4954437057 13.4817086295 A2 A'' (2) + 102 66 0.5126841245 13.9508442743 A1 A' (1) + 103 186 0.5143734293 13.9968125960 E A'' (2) + 104 67 0.5143734297 13.9968126064 E A' (1) + 105 187 0.5522926672 15.0286475155 E A'' (2) + 106 68 0.5522926672 15.0286475161 E A' (1) + 107 188 0.6026314807 16.3984362696 E A'' (2) + 108 69 0.6026314807 16.3984362714 E A' (1) + 109 70 0.6083688966 16.5545592938 A1 A' (1) + 110 71 0.6134761390 16.6935344254 E A' (1) + 111 189 0.6134761391 16.6935344265 E A'' (2) + 112 72 0.6470335852 17.6066789601 A1 A' (1) + 113 190 0.6670797044 18.1521615946 E A'' (2) + 114 73 0.6670797047 18.1521616037 E A' (1) + 115 74 0.6768659695 18.4184594052 A1 A' (1) + 116 191 0.6800075503 18.5039461662 A2 A'' (2) + 117 192 0.7291280775 19.8405836643 E A'' (2) + 118 75 0.7291280775 19.8405836655 E A' (1) + 119 76 0.7407949192 20.1580545666 A1 A' (1) + 120 77 0.7492068634 20.3869552062 E A' (1) + 121 193 0.7492068634 20.3869552064 E A'' (2) + 122 78 0.8019128662 21.8211584568 A1 A' (1) + 123 79 0.8344616260 22.7068552369 E A' (1) + 124 194 0.8344616262 22.7068552427 E A'' (2) + 125 80 0.8933549866 24.3094250536 A1 A' (1) + 126 81 0.9066420571 24.6709846220 A1 A' (1) + 127 195 0.9123888874 24.8273638249 E A'' (2) + 128 82 0.9123888874 24.8273638255 E A' (1) + 129 83 0.9415430066 25.6206877408 E A' (1) + 130 196 0.9415430066 25.6206877408 E A'' (2) + 131 84 1.0095360336 27.4708720660 E A' (1) + 132 197 1.0095360336 27.4708720663 E A'' (2) + 133 85 1.0157630632 27.6403181555 A1 A' (1) + 134 198 1.0227225081 27.8296942788 A2 A'' (2) + 135 86 1.0449941934 28.4357376482 A1 A' (1) + 136 87 1.0779261288 29.3318611684 E A' (1) + 137 199 1.0779261289 29.3318611716 E A'' (2) + 138 200 1.1259504415 30.6386691528 A2 A'' (2) + 139 88 1.1296776105 30.7400905771 A1 A' (1) + 140 201 1.1622868397 31.6274328159 E A'' (2) + 141 89 1.1622868398 31.6274328187 E A' (1) + 142 90 1.1841729963 32.2229854141 A1 A' (1) + 143 202 1.1846771626 32.2367044769 E A'' (2) + 144 91 1.1846771626 32.2367044770 E A' (1) + 145 203 1.1953953256 32.5283605186 A2 A'' (2) + 146 92 1.2028027315 32.7299262802 E A' (1) + 147 204 1.2028027316 32.7299262829 E A'' (2) + 148 93 1.2491706619 33.9916618126 E A' (1) + 149 205 1.2491706619 33.9916618126 E A'' (2) + 150 94 1.2716590283 34.6036013730 A1 A' (1) + 151 95 1.2839552197 34.9381977516 E A' (1) + 152 206 1.2839552198 34.9381977537 E A'' (2) + 153 207 1.3171664294 35.8419207124 E A'' (2) + 154 96 1.3171664295 35.8419207137 E A' (1) + 155 208 1.3478850238 36.6778161618 E A'' (2) + 156 97 1.3478850239 36.6778161644 E A' (1) + 157 98 1.3481210806 36.6842395949 A1 A' (1) + 158 99 1.4221992715 38.7000096487 A1 A' (1) + 159 100 1.4302997567 38.9204350555 E A' (1) + 160 209 1.4302997569 38.9204350625 E A'' (2) + 161 101 1.4470090716 39.3751186294 E A' (1) + 162 210 1.4470090716 39.3751186302 E A'' (2) + 163 102 1.4746222059 40.1265102153 A1 A' (1) + 164 103 1.4846743543 40.4000430800 A1 A' (1) + 165 211 1.5258875515 41.5215111901 E A'' (2) + 166 104 1.5258875515 41.5215111904 E A' (1) + 167 212 1.5555033790 42.3273988250 A2 A'' (2) + 168 105 1.5749737585 42.8572147879 E A' (1) + 169 213 1.5749737593 42.8572148082 E A'' (2) + 170 106 1.6400527097 44.6281030811 A1 A' (1) + 171 214 1.6537514877 45.0008657800 A2 A'' (2) + 172 107 1.6614732150 45.2109846632 A1 A' (1) + 173 215 1.6622021761 45.2308207018 E A'' (2) + 174 108 1.6622021761 45.2308207021 E A' (1) + 175 109 1.7079719174 46.4762786803 E A' (1) + 176 216 1.7079719175 46.4762786849 E A'' (2) + 177 110 1.7270543416 46.9955378431 E A' (1) + 178 217 1.7270543417 46.9955378452 E A'' (2) + 179 218 1.7677613713 48.1032324330 E A'' (2) + 180 111 1.7677613713 48.1032324335 E A' (1) + 181 112 1.8465707929 50.2477458221 E A' (1) + 182 219 1.8465707934 50.2477458342 E A'' (2) + 183 113 1.8605286235 50.6275576997 E A' (1) + 184 220 1.8605286237 50.6275577055 E A'' (2) + 185 221 1.8758513360 51.0445099050 A2 A'' (2) + 186 114 1.8759908830 51.0483071727 A1 A' (1) + 187 115 1.9121774344 52.0329932954 A1 A' (1) + 188 222 1.9421396340 52.8483061967 E A'' (2) + 189 116 1.9421396340 52.8483061967 E A' (1) + 190 117 1.9534846983 53.1570210905 E A' (1) + 191 223 1.9534846984 53.1570210933 E A'' (2) + 192 118 2.1003468707 57.1533439710 E A' (1) + 193 224 2.1003468717 57.1533439979 E A'' (2) + 194 119 2.1254655546 57.8368581087 A1 A' (1) + 195 120 2.1858266668 59.4793674760 A1 A' (1) + 196 121 2.2282013879 60.6324422589 E A' (1) + 197 225 2.2282013880 60.6324422609 E A'' (2) + 198 122 2.2842313267 62.1570944039 A1 A' (1) + 199 226 2.3600577063 64.2204350919 E A'' (2) + 200 123 2.3600577063 64.2204350919 E A' (1) + 201 124 2.4768334904 67.3980657239 A1 A' (1) + 202 227 2.6199883770 71.2935082298 A2 A'' (2) + 203 125 2.6833580677 73.0178851802 E A' (1) + 204 228 2.6833580680 73.0178851875 E A'' (2) + 205 126 2.7718086294 75.4247473257 E A' (1) + 206 229 2.7718086294 75.4247473266 E A'' (2) + 207 127 2.8607750901 77.8456477975 A1 A' (1) + 208 128 3.0014021679 81.6723051270 A1 A' (1) + 209 230 3.0858264305 83.9696061071 E A'' (2) + 210 129 3.0858264308 83.9696061137 E A' (1) + 211 130 3.1283812832 85.1275825174 A1 A' (1) + 212 131 3.2051280767 87.2159689423 A1 A' (1) + 213 231 3.5928254651 97.7657512203 A2 A'' (2) + 214 232 3.6003479314 97.9704479355 E A'' (2) + 215 132 3.6003479315 97.9704479363 E A' (1) + 216 133 3.6362265271 98.9467541581 E A' (1) + 217 233 3.6362265271 98.9467541585 E A'' (2) + 218 134 3.6381111585 98.9980375859 A1 A' (1) + 219 135 3.6488572946 99.2904548157 E A' (1) + 220 234 3.6488572947 99.2904548168 E A'' (2) + 221 136 3.6605080566 99.6074881681 E A' (1) + 222 235 3.6605080566 99.6074881681 E A'' (2) + 223 137 3.6715272985 99.9073369828 A1 A' (1) + 224 138 3.7502421415 102.0492767561 A1 A' (1) + 225 139 3.7581632200 102.2648202585 E A' (1) + 226 236 3.7581632200 102.2648202585 E A'' (2) + 227 140 3.7758873743 102.7471190180 E A' (1) + 228 237 3.7758873743 102.7471190185 E A'' (2) + 229 141 3.8026665334 103.4758169838 E A' (1) + 230 238 3.8026665334 103.4758169839 E A'' (2) + 231 239 3.8301773358 104.2244239740 A2 A'' (2) + 232 142 4.0781386258 110.9717937039 A1 A' (1) + 233 240 4.1288616431 112.3520371746 E A'' (2) + 234 143 4.1288616431 112.3520371753 E A' (1) + 235 144 4.1685287915 113.4314351583 A1 A' (1) + 236 145 4.2225265137 114.9007878802 A1 A' (1) + 237 146 4.2692899094 116.1732845706 E A' (1) + 238 241 4.2692899094 116.1732845708 E A'' (2) + 239 242 4.5095768922 122.7118257841 E A'' (2) + 240 147 4.5095768922 122.7118257847 E A' (1) + 241 148 4.6350693299 126.1266486219 A1 A' (1) + 242 243 4.6730491924 127.1601332225 A2 A'' (2) + 243 149 4.8328114200 131.5074844497 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 150.91/ 54.43 seconds. +--executable xvscf finished with status 0 in 54.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69306078 AO integrals were read. + 51785015 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48043260 AO integrals were read. + 38148894 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94215833 AO integrals were read. + 74914536 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5073886 1 114 2.1003469 1 + 2 -1.5052515 1 115 2.1254656 1 + 3 -1.5051798 1 116 2.1858267 1 + 4 -0.8442942 1 117 2.2282014 1 + 5 -0.8100666 1 118 2.2842313 1 + 6 -0.8059370 1 119 2.3600577 1 + 7 -0.7078768 1 120 2.4768335 1 + 8 -0.6598738 1 121 2.6833581 1 + 9 -0.6442512 1 122 2.7718086 1 + 10 -0.6395683 1 123 2.8607751 1 + 11 -0.6331140 1 124 3.0014022 1 + 12 -0.6186646 1 125 3.0858264 1 + 13 -0.6026574 1 126 3.1283813 1 + 14 -0.4960894 1 127 3.2051281 1 + 15 -0.3400736 1 128 3.6003479 1 + 16 -1.5052515 2 129 3.6362265 1 + 17 -0.8100666 2 130 3.6381112 1 + 18 -0.6598738 2 131 3.6488573 1 + 19 -0.6442512 2 132 3.6605081 1 + 20 -0.6345149 2 133 3.6715273 1 + 21 -0.6331140 2 134 3.7502421 1 + 22 -0.6186646 2 135 3.7581632 1 + 23 -0.4960894 2 136 3.7758874 1 + 24 -0.3400736 2 137 3.8026665 1 + 25 0.0084631 1 138 4.0781386 1 + 26 0.0270960 1 139 4.1288616 1 + 27 0.0307844 1 140 4.1685288 1 + 28 0.0373538 1 141 4.2225265 1 + 29 0.0817255 1 142 4.2692899 1 + 30 0.0818487 1 143 4.5095769 1 + 31 0.0858627 1 144 4.6350693 1 + 32 0.0941323 1 145 4.8328114 1 + 33 0.1098204 1 146 0.0307844 2 + 34 0.1174980 1 147 0.0817255 2 + 35 0.1224521 1 148 0.0858627 2 + 36 0.1374605 1 149 0.1098204 2 + 37 0.1405976 1 150 0.1174980 2 + 38 0.1434786 1 151 0.1276844 2 + 39 0.1447607 1 152 0.1405976 2 + 40 0.1551067 1 153 0.1434786 2 + 41 0.1741096 1 154 0.1525043 2 + 42 0.1821170 1 155 0.1551067 2 + 43 0.2089025 1 156 0.1741096 2 + 44 0.2323865 1 157 0.1821170 2 + 45 0.2375462 1 158 0.2323865 2 + 46 0.2519005 1 159 0.2545404 2 + 47 0.2545404 1 160 0.2997316 2 + 48 0.2717469 1 161 0.3221800 2 + 49 0.2997316 1 162 0.3562662 2 + 50 0.3053853 1 163 0.3601386 2 + 51 0.3221800 1 164 0.3799249 2 + 52 0.3290693 1 165 0.3852201 2 + 53 0.3413521 1 166 0.4528405 2 + 54 0.3601386 1 167 0.4880493 2 + 55 0.3792514 1 168 0.4954437 2 + 56 0.3799249 1 169 0.5143734 2 + 57 0.3852201 1 170 0.5522927 2 + 58 0.4176867 1 171 0.6026315 2 + 59 0.4528405 1 172 0.6134761 2 + 60 0.4602881 1 173 0.6670797 2 + 61 0.4880493 1 174 0.6800076 2 + 62 0.5126841 1 175 0.7291281 2 + 63 0.5143734 1 176 0.7492069 2 + 64 0.5522927 1 177 0.8344616 2 + 65 0.6026315 1 178 0.9123889 2 + 66 0.6083689 1 179 0.9415430 2 + 67 0.6134761 1 180 1.0095360 2 + 68 0.6470336 1 181 1.0227225 2 + 69 0.6670797 1 182 1.0779261 2 + 70 0.6768660 1 183 1.1259504 2 + 71 0.7291281 1 184 1.1622868 2 + 72 0.7407949 1 185 1.1846772 2 + 73 0.7492069 1 186 1.1953953 2 + 74 0.8019129 1 187 1.2028027 2 + 75 0.8344616 1 188 1.2491707 2 + 76 0.8933550 1 189 1.2839552 2 + 77 0.9066421 1 190 1.3171664 2 + 78 0.9123889 1 191 1.3478850 2 + 79 0.9415430 1 192 1.4302998 2 + 80 1.0095360 1 193 1.4470091 2 + 81 1.0157631 1 194 1.5258876 2 + 82 1.0449942 1 195 1.5555034 2 + 83 1.0779261 1 196 1.5749738 2 + 84 1.1296776 1 197 1.6537515 2 + 85 1.1622868 1 198 1.6622022 2 + 86 1.1841730 1 199 1.7079719 2 + 87 1.1846772 1 200 1.7270543 2 + 88 1.2028027 1 201 1.7677614 2 + 89 1.2491707 1 202 1.8465708 2 + 90 1.2716590 1 203 1.8605286 2 + 91 1.2839552 1 204 1.8758513 2 + 92 1.3171664 1 205 1.9421396 2 + 93 1.3478850 1 206 1.9534847 2 + 94 1.3481211 1 207 2.1003469 2 + 95 1.4221993 1 208 2.2282014 2 + 96 1.4302998 1 209 2.3600577 2 + 97 1.4470091 1 210 2.6199884 2 + 98 1.4746222 1 211 2.6833581 2 + 99 1.4846744 1 212 2.7718086 2 + 100 1.5258876 1 213 3.0858264 2 + 101 1.5749738 1 214 3.5928255 2 + 102 1.6400527 1 215 3.6003479 2 + 103 1.6614732 1 216 3.6362265 2 + 104 1.6622022 1 217 3.6488573 2 + 105 1.7079719 1 218 3.6605081 2 + 106 1.7270543 1 219 3.7581632 2 + 107 1.7677614 1 220 3.7758874 2 + 108 1.8465708 1 221 3.8026665 2 + 109 1.8605286 1 222 3.8301773 2 + 110 1.8759909 1 223 4.1288616 2 + 111 1.9121774 1 224 4.2692899 2 + 112 1.9421396 1 225 4.5095769 2 + 113 1.9534847 1 226 4.6730492 2 +------------------------------------------------------------------------ + -1.5073886013908320 -1.5052514955650702 -1.5051797642450471 -0.84429419735412359 -0.81006655412290596 -0.80593696154691297 -0.70787678291296940 -0.65987378252595186 -0.64425123818835761 -0.63956829663919001 -0.63311396782211848 -0.61866457542517972 -0.60265740254279621 -0.49608942766776509 -0.34007364546496244 -1.5052514955649543 -0.81006655412294837 -0.65987378252595508 -0.64425123818823837 -0.63451490341442607 -0.63311396782208063 -0.61866457542517239 -0.49608942766766911 -0.34007364546512159 8.4630948177362077E-003 2.7096042884407690E-002 3.0784397911870025E-002 3.7353796512251153E-002 8.1725487034794014E-002 8.1848705998044113E-002 8.5862722607548222E-002 9.4132291775126067E-002 0.10982041305220815 0.11749799733067617 0.12245211757135384 0.13746047204286146 0.14059755424224143 0.14347864709749780 0.14476069432205674 0.15510674424629062 0.17410955381144111 0.18211697971612653 0.20890247912925633 0.23238653002519141 0.23754622796162395 0.25190054673808870 0.25454036544887876 0.27174691593948053 0.29973155467289042 0.30538532030322613 0.32217997956256833 0.32906927973497974 0.34135207245131743 0.36013857467950117 0.37925137329285430 0.37992494571539293 0.38522013051194487 0.41768671202816099 0.45284051553698379 0.46028813178591926 0.48804929684535669 0.51268412447796952 0.51437342970207933 0.55229266719536940 0.60263148074127770 0.60836889659153037 0.61347613901100506 0.64703358521904009 0.66707970472867395 0.67686596945431454 0.72912807753468989 0.74079491917962603 0.74920686341084664 0.80191286624689340 0.83446162597309648 0.89335498663297752 0.90664205708692991 0.91238888742101409 0.94154300662187573 1.0095360335856132 1.0157630631716816 1.0449941934309599 1.0779261288268442 1.1296776104759039 1.1622868398060182 1.1841729962942187 1.1846771626098012 1.2028027314545977 1.2491706618848932 1.2716590282959406 1.2839552196955943 1.3171664294615519 1.3478850238967977 1.3481210806384682 1.4221992715271670 1.4302997566633275 1.4470090715570547 1.4746222059165732 1.4846743543372203 1.5258875515454087 1.5749737585163126 1.6400527097464015 1.6614732150358433 1.6622021760984622 1.7079719173799970 1.7270543416445827 1.7677613712742315 1.8465707929451149 1.8605286234606120 1.8759908830168928 1.9121774343686053 1.9421396339849886 1.9534846982639851 2.1003468706787793 2.1254655545628687 2.1858266667922179 2.2282013879117564 2.2842313266563714 2.3600577062873680 2.4768334903521905 2.6833580677211990 2.7718086293884325 2.8607750900850291 3.0014021678516474 3.0858264307747203 3.1283812831573243 3.2051280767399546 3.6003479314572422 3.6362265270985574 3.6381111585062640 3.6488572946182978 3.6605080566419601 3.6715272984912910 3.7502421415315959 3.7581632199742172 3.7758873743253640 3.8026665334420735 4.0781386257593528 4.1288616430778582 4.1685287914564011 4.2225265136733903 4.2692899094060035 4.5095768921725190 4.6350693299157664 4.8328114200071779 3.0784397910331787E-002 8.1725486920742274E-002 8.5862722575293426E-002 0.10982041303863896 0.11749799729784453 0.12768437472323460 0.14059755418486536 0.14347864708135874 0.15250430740948917 0.15510674423672016 0.17410955380395862 0.18211697954636291 0.23238652980513388 0.25454036488373200 0.29973155456170214 0.32217997953824029 0.35626620838389433 0.36013857467795141 0.37992494566007262 0.38522013047134002 0.45284051539947628 0.48804929655327789 0.49544370572177082 0.51437342932093588 0.55229266717612269 0.60263148067762085 0.61347613905168485 0.66707970439211228 0.68000755030224957 0.72912807749200714 0.74920686341966003 0.83446162618457065 0.91238888739760671 0.94154300662216517 1.0095360335948205 1.0227225080674938 1.0779261289453508 1.1259504414922046 1.1622868397011847 1.1846771626059707 1.1953953255685481 1.2028027315558889 1.2491706618859983 1.2839552197741906 1.3171664294147700 1.3478850238033868 1.4302997569224589 1.4470090715857125 1.5258875515357981 1.5555033789659132 1.5749737592611555 1.6537514876950095 1.6622021760874861 1.7079719175495010 1.7270543417217150 1.7677613712579852 1.8465707933915669 1.8605286236764211 1.8758513359872633 1.9421396339838366 1.9534846983682224 2.1003468716656610 2.2282013879852860 2.3600577062858727 2.6199883769905110 2.6833580679874323 2.7718086294221478 3.0858264305350653 3.5928254651062965 3.6003479314268305 3.6362265271114982 3.6488572946577955 3.6605080566437800 3.7581632199749486 3.7758873743451615 3.8026665334439631 3.8301773357839157 4.1288616430501790 4.2692899094142769 4.5095768921522970 4.6730491924377668 + @CHECKOUT-I, Total execution time (CPU/WALL): 768.86/ 170.65 seconds. +--executable xvtran finished with status 0 in 170.75 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306202 + PPPH 49807085 + PPHH 5892539 + PHPH 3088952 + PHHH 730792 + HHHH 22875 + + TOTAL 164848445 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243670927332 a.u. + E2(AA) = -0.284918218621 a.u. + E2(AB) = -1.272127916783 a.u. + E2(TOT) = -1.841964354025 a.u. + Total MP2 energy = -1715.085635281357 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.04735 [ 15 15 37 37]-0.04735 [ 15 24 37 152]-0.03464 +[ 24 15 152 37]-0.03464 [ 15 15 38 37]-0.02939 [ 15 15 37 38]-0.02939 +[ 24 24 153 152]-0.02939 [ 24 24 152 153]-0.02939 [ 24 24 152 150] 0.02897 +[ 24 24 150 152] 0.02897 [ 15 15 37 34] 0.02897 [ 15 15 34 37] 0.02897 +[ 14 24 33 152] 0.02789 [ 24 14 152 33] 0.02789 [ 23 15 149 37] 0.02789 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7027543601. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 28.02/ 19.61 seconds. +--executable xintprc finished with status 0 in 19.82 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.841964354025 a.u. + The total correlation energy is -1.478541266135 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72882530E-01. + Largest element of DIIS residual : -0.72882530E-01. + The total correlation energy is -1.801802920538 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67951668E-01. + Largest element of DIIS residual : 0.17988421E-01. + The total correlation energy is -1.668772257468 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29081385E-01. + Largest element of DIIS residual : -0.13332176E-01. + The total correlation energy is -1.672536694677 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82900979E-02. + Largest element of DIIS residual : -0.59581959E-02. + The total correlation energy is -1.692246377997 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31627390E-02. + Largest element of DIIS residual : -0.29740608E-02. + The total correlation energy is -1.693415994422 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30487552E-02. + Largest element of DIIS residual : -0.23004086E-02. + The total correlation energy is -1.694354561075 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13081215E-02. + Largest element of DIIS residual : -0.68178191E-03. + The total correlation energy is -1.696247165017 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66755422E-03. + Largest element of DIIS residual : -0.41475156E-03. + The total correlation energy is -1.695793074698 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.36274773E-03. + Largest element of DIIS residual : 0.27909908E-03. + The total correlation energy is -1.695650486568 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32906454E-03. + Largest element of DIIS residual : 0.98615220E-04. + The total correlation energy is -1.695874598708 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.80481533E-04. + Largest element of DIIS residual : 0.80151027E-04. + The total correlation energy is -1.695779029448 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52732802E-04. + Largest element of DIIS residual : 0.34417081E-04. + The total correlation energy is -1.695795533281 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26873454E-04. + Largest element of DIIS residual : 0.16681788E-04. + The total correlation energy is -1.695820380126 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15542901E-04. + Largest element of DIIS residual : 0.12171446E-04. + The total correlation energy is -1.695805910759 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12334790E-04. + Largest element of DIIS residual : 0.10156993E-04. + The total correlation energy is -1.695802965009 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10651282E-04. + Largest element of DIIS residual : -0.64350401E-05. + The total correlation energy is -1.695808318001 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.78637207E-05. + Largest element of DIIS residual : 0.79350666E-05. + The total correlation energy is -1.695800361072 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.31100246E-05. + Largest element of DIIS residual : -0.23036880E-05. + The total correlation energy is -1.695800936386 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.31219626E-05. + Largest element of DIIS residual : -0.19130443E-05. + The total correlation energy is -1.695801253057 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12452656E-05. + Largest element of DIIS residual : -0.12361345E-05. + The total correlation energy is -1.695799260700 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10650231E-05. + Largest element of DIIS residual : -0.77611206E-06. + The total correlation energy is -1.695798882725 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.69952113E-06. + Largest element of DIIS residual : -0.53448982E-06. + The total correlation energy is -1.695799007365 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.37561179E-06. + Largest element of DIIS residual : 0.22636261E-06. + The total correlation energy is -1.695798630015 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.26118917E-06. + Largest element of DIIS residual : -0.31153538E-06. + The total correlation energy is -1.695798704053 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18382849E-06. + Largest element of DIIS residual : 0.58989688E-07. + The total correlation energy is -1.695798752006 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.56437384E-07. + Largest element of DIIS residual : -0.67232599E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695798721722 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 33 ]-0.08486 [ 23 149 ]-0.08486 [ 23 148 ] 0.07211 +[ 14 31 ] 0.07211 [ 13 48 ] 0.06456 [ 13 45 ]-0.05877 +[ 23 150 ] 0.05662 [ 14 34 ] 0.05662 [ 13 52 ]-0.05604 +[ 8 33 ]-0.05197 [ 18 149 ]-0.05197 [ 13 28 ] 0.05135 +[ 20 151 ] 0.04919 [ 13 25 ]-0.04874 [ 13 58 ]-0.04658 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3083462922. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.03453 [ 15 15 37 37]-0.03453 [ 20 20 151 151]-0.02699 +[ 14 14 33 33]-0.02617 [ 23 23 149 149]-0.02617 [ 9 9 151 151]-0.02395 +[ 19 19 151 151]-0.02395 [ 15 15 38 37]-0.02138 [ 15 15 37 38]-0.02138 +[ 24 24 153 152]-0.02138 [ 24 24 152 153]-0.02138 [ 24 24 152 150] 0.02133 +[ 24 24 150 152] 0.02133 [ 15 15 37 34] 0.02133 [ 15 15 34 37] 0.02133 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6932370059. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.841964354025 -1715.085635281357 DIIS + 1 -1.478541266135 -1714.722212193466 DIIS + 2 -1.801802920538 -1715.045473847870 DIIS + 3 -1.668772257468 -1714.912443184800 DIIS + 4 -1.672536694677 -1714.916207622010 DIIS + 5 -1.692246377997 -1714.935917305329 DIIS + 6 -1.693415994422 -1714.937086921754 DIIS + 7 -1.694354561075 -1714.938025488407 DIIS + 8 -1.696247165017 -1714.939918092349 DIIS + 9 -1.695793074698 -1714.939464002030 DIIS + 10 -1.695650486568 -1714.939321413900 DIIS + 11 -1.695874598708 -1714.939545526040 DIIS + 12 -1.695779029448 -1714.939449956780 DIIS + 13 -1.695795533281 -1714.939466460612 DIIS + 14 -1.695820380126 -1714.939491307458 DIIS + 15 -1.695805910759 -1714.939476838091 DIIS + 16 -1.695802965009 -1714.939473892341 DIIS + 17 -1.695808318001 -1714.939479245333 DIIS + 18 -1.695800361072 -1714.939471288405 DIIS + 19 -1.695800936386 -1714.939471863718 DIIS + 20 -1.695801253057 -1714.939472180389 DIIS + 21 -1.695799260700 -1714.939470188032 DIIS + 22 -1.695798882725 -1714.939469810058 DIIS + 23 -1.695799007365 -1714.939469934697 DIIS + 24 -1.695798630015 -1714.939469557346 DIIS + 25 -1.695798704053 -1714.939469631385 DIIS + 26 -1.695798721722 -1714.939469649054 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939469649054 + E(CCSD + T(CCSD)) = -1715.083140007584 + E(CCSD(T)) = -1715.048727869373 + @CHECKOUT-I, Total execution time (CPU/WALL): 133626.99/ 4334.31 seconds. +--executable xvcc finished with status 0 in 4334.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.48145754E-01. + Largest element of DIIS residual : 0.48145754E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46799564E-01. + Largest element of DIIS residual : -0.73363813E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53894302E-02. + Largest element of DIIS residual : 0.22463307E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12714551E-02. + Largest element of DIIS residual : -0.14871479E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71231887E-03. + Largest element of DIIS residual : 0.54392935E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45816657E-03. + Largest element of DIIS residual : -0.37879557E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17493745E-03. + Largest element of DIIS residual : -0.17770234E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10416568E-03. + Largest element of DIIS residual : 0.10230391E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.76032868E-04. + Largest element of DIIS residual : 0.56473297E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32015780E-04. + Largest element of DIIS residual : 0.20559328E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24359562E-04. + Largest element of DIIS residual : 0.19215877E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91291635E-05. + Largest element of DIIS residual : 0.81233931E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.92503134E-05. + Largest element of DIIS residual : 0.44125749E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31095125E-05. + Largest element of DIIS residual : -0.27127355E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17301197E-05. + Largest element of DIIS residual : 0.15448958E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13101123E-05. + Largest element of DIIS residual : 0.95511465E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73449587E-06. + Largest element of DIIS residual : 0.55300033E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.59617490E-06. + Largest element of DIIS residual : 0.46194833E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28404674E-06. + Largest element of DIIS residual : -0.25445163E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.28110154E-06. + Largest element of DIIS residual : 0.16483579E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10258534E-06. + Largest element of DIIS residual : -0.92002240E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5067.70/ 268.66 seconds. +--executable xlambda finished with status 0 in 268.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.14 seconds. +--executable xprepfc2f finished with status 0 in 0.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243670927332005 0.0000000000D+00 + + + calling reload -8884118238182 -8884118238425 -8884118163493 -8884118104444 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000057 + E(SCF)= -1713.243670927332005 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3625319064 -7112.0360621003 A1 A' (1) + 2 2 -31.9330484644 -868.9424248965 A1 A' (1) + 3 3 -27.4189107139 -746.1064918459 A1 A' (1) + 4 4 -27.4089030978 -745.8341707676 E A' (1) + 5 150 -27.4089030978 -745.8341707676 E A'' (2) + 6 5 -20.6752093760 -562.6010492064 A1 A' (1) + 7 6 -20.6724375361 -562.5256236084 A' (1) + 8 151 -20.6724375361 -562.5256236084 A'' (2) + 9 7 -20.6724371892 -562.5256141674 A' (1) + 10 8 -11.4012197389 -310.2429615433 A1 A' (1) + 11 9 -11.4008689118 -310.2334150523 A' (1) + 12 10 -11.4008654344 -310.2333204281 A' (1) + 13 152 -11.4008654344 -310.2333204281 A'' (2) + 14 11 -4.1251625732 -112.2513803679 A1 A' (1) + 15 12 -2.7141731229 -73.8564054611 A1 A' (1) + 16 13 -2.7022316371 -73.5314611119 E A' (1) + 17 153 -2.7022316371 -73.5314611119 E A'' (2) + 18 14 -1.5073886014 -41.0181291652 A1 A' (1) + 19 15 -1.5052514956 -40.9599755592 E A' (1) + 20 154 -1.5052514956 -40.9599755592 E A'' (2) + 21 16 -1.5051797642 -40.9580236508 A1 A' (1) + 22 17 -0.8442941974 -22.9744131066 A1 A' (1) + 23 155 -0.8100665541 -22.0430315838 E A'' (2) + 24 18 -0.8100665541 -22.0430315838 E A' (1) + 25 19 -0.8059369615 -21.9306596569 A1 A' (1) + 26 20 -0.7078767829 -19.2623065398 A1 A' (1) + 27 156 -0.6598737825 -17.9560784919 E A'' (2) + 28 21 -0.6598737825 -17.9560784919 E A' (1) + 29 22 -0.6442512382 -17.5309674483 E A' (1) + 30 157 -0.6442512382 -17.5309674483 E A'' (2) + 31 23 -0.6395682966 -17.4035381303 A1 A' (1) + 32 158 -0.6345149034 -17.2660283098 A2 A'' (2) + 33 24 -0.6331139678 -17.2279069143 E A' (1) + 34 159 -0.6331139678 -17.2279069143 E A'' (2) + 35 25 -0.6186645754 -16.8347189579 E A' (1) + 36 160 -0.6186645754 -16.8347189579 E A'' (2) + 37 26 -0.6026574025 -16.3991416394 A1 A' (1) + 38 27 -0.4960894277 -13.4992796170 E A' (1) + 39 161 -0.4960894277 -13.4992796170 E A'' (2) + 40 162 -0.3400736455 -9.2538743510 E A'' (2) + 41 28 -0.3400736455 -9.2538743510 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084630948 0.2302925178 A1 A' (1) + 43 30 0.0270960429 0.7373208116 A1 A' (1) + 44 163 0.0307843979 0.8376860543 E A'' (2) + 45 31 0.0307843979 0.8376860543 E A' (1) + 46 32 0.0373537965 1.0164484783 A1 A' (1) + 47 164 0.0817254869 2.2238635582 E A'' (2) + 48 33 0.0817254870 2.2238635613 E A' (1) + 49 34 0.0818487060 2.2272165197 A1 A' (1) + 50 165 0.0858627226 2.3364434638 E A'' (2) + 51 35 0.0858627226 2.3364434646 E A' (1) + 52 36 0.0941322918 2.5614698818 A1 A' (1) + 53 166 0.1098204130 2.9883653643 E A'' (2) + 54 37 0.1098204131 2.9883653647 E A' (1) + 55 167 0.1174979973 3.1972830532 E A'' (2) + 56 38 0.1174979973 3.1972830541 E A' (1) + 57 39 0.1224521176 3.3320915194 A1 A' (1) + 58 168 0.1276843747 3.4744684748 A2 A'' (2) + 59 40 0.1374604720 3.7404896071 A1 A' (1) + 60 169 0.1405975542 3.8258539520 E A'' (2) + 61 41 0.1405975542 3.8258539536 E A' (1) + 62 170 0.1434786471 3.9042524754 E A'' (2) + 63 42 0.1434786471 3.9042524759 E A' (1) + 64 43 0.1447606943 3.9391387544 A1 A' (1) + 65 171 0.1525043074 4.1498531791 A2 A'' (2) + 66 172 0.1551067442 4.2206690854 E A'' (2) + 67 44 0.1551067442 4.2206690856 E A' (1) + 68 173 0.1741095538 4.7377618222 E A'' (2) + 69 45 0.1741095538 4.7377618224 E A' (1) + 70 174 0.1821169795 4.9556549541 E A'' (2) + 71 46 0.1821169797 4.9556549587 E A' (1) + 72 47 0.2089024791 5.6845254528 A1 A' (1) + 73 175 0.2323865298 6.3235589595 E A'' (2) + 74 48 0.2323865300 6.3235589655 E A' (1) + 75 49 0.2375462280 6.4639614843 A1 A' (1) + 76 50 0.2519005467 6.8545623560 A1 A' (1) + 77 176 0.2545403649 6.9263954596 E A'' (2) + 78 51 0.2545403654 6.9263954750 E A' (1) + 79 52 0.2717469159 7.3946095174 A1 A' (1) + 80 177 0.2997315546 8.1561102483 E A'' (2) + 81 53 0.2997315547 8.1561102513 E A' (1) + 82 54 0.3053853203 8.3099570355 A1 A' (1) + 83 178 0.3221799795 8.7669629470 E A'' (2) + 84 55 0.3221799796 8.7669629477 E A' (1) + 85 56 0.3290692797 8.9544303360 A1 A' (1) + 86 57 0.3413520725 9.2886621179 A1 A' (1) + 87 179 0.3562662084 9.6944963888 A2 A'' (2) + 88 180 0.3601385747 9.7998688327 E A'' (2) + 89 58 0.3601385747 9.7998688327 E A' (1) + 90 59 0.3792513733 10.3199545236 A1 A' (1) + 91 181 0.3799249457 10.3382833596 E A'' (2) + 92 60 0.3799249457 10.3382833611 E A' (1) + 93 182 0.3852201305 10.4823726637 E A'' (2) + 94 61 0.3852201305 10.4823726648 E A' (1) + 95 62 0.4176867120 11.3658332621 A1 A' (1) + 96 183 0.4528405154 12.3224168836 E A'' (2) + 97 63 0.4528405155 12.3224168873 E A' (1) + 98 64 0.4602881318 12.5250768285 A1 A' (1) + 99 184 0.4880492966 13.2804965266 E A'' (2) + 100 65 0.4880492968 13.2804965346 E A' (1) + 101 185 0.4954437057 13.4817086295 A2 A'' (2) + 102 66 0.5126841245 13.9508442743 A1 A' (1) + 103 186 0.5143734293 13.9968125960 E A'' (2) + 104 67 0.5143734297 13.9968126064 E A' (1) + 105 187 0.5522926672 15.0286475155 E A'' (2) + 106 68 0.5522926672 15.0286475161 E A' (1) + 107 188 0.6026314807 16.3984362696 E A'' (2) + 108 69 0.6026314807 16.3984362714 E A' (1) + 109 70 0.6083688966 16.5545592938 A1 A' (1) + 110 71 0.6134761390 16.6935344254 E A' (1) + 111 189 0.6134761391 16.6935344265 E A'' (2) + 112 72 0.6470335852 17.6066789601 A1 A' (1) + 113 190 0.6670797044 18.1521615946 E A'' (2) + 114 73 0.6670797047 18.1521616037 E A' (1) + 115 74 0.6768659695 18.4184594052 A1 A' (1) + 116 191 0.6800075503 18.5039461662 A2 A'' (2) + 117 192 0.7291280775 19.8405836643 E A'' (2) + 118 75 0.7291280775 19.8405836655 E A' (1) + 119 76 0.7407949192 20.1580545666 A1 A' (1) + 120 77 0.7492068634 20.3869552062 E A' (1) + 121 193 0.7492068634 20.3869552064 E A'' (2) + 122 78 0.8019128662 21.8211584568 A1 A' (1) + 123 79 0.8344616260 22.7068552369 E A' (1) + 124 194 0.8344616262 22.7068552427 E A'' (2) + 125 80 0.8933549866 24.3094250536 A1 A' (1) + 126 81 0.9066420571 24.6709846220 A1 A' (1) + 127 195 0.9123888874 24.8273638249 E A'' (2) + 128 82 0.9123888874 24.8273638255 E A' (1) + 129 83 0.9415430066 25.6206877408 E A' (1) + 130 196 0.9415430066 25.6206877408 E A'' (2) + 131 84 1.0095360336 27.4708720660 E A' (1) + 132 197 1.0095360336 27.4708720663 E A'' (2) + 133 85 1.0157630632 27.6403181555 A1 A' (1) + 134 198 1.0227225081 27.8296942788 A2 A'' (2) + 135 86 1.0449941934 28.4357376482 A1 A' (1) + 136 87 1.0779261288 29.3318611684 E A' (1) + 137 199 1.0779261289 29.3318611716 E A'' (2) + 138 200 1.1259504415 30.6386691528 A2 A'' (2) + 139 88 1.1296776105 30.7400905771 A1 A' (1) + 140 201 1.1622868397 31.6274328159 E A'' (2) + 141 89 1.1622868398 31.6274328187 E A' (1) + 142 90 1.1841729963 32.2229854141 A1 A' (1) + 143 202 1.1846771626 32.2367044769 E A'' (2) + 144 91 1.1846771626 32.2367044770 E A' (1) + 145 203 1.1953953256 32.5283605186 A2 A'' (2) + 146 92 1.2028027315 32.7299262802 E A' (1) + 147 204 1.2028027316 32.7299262829 E A'' (2) + 148 93 1.2491706619 33.9916618126 E A' (1) + 149 205 1.2491706619 33.9916618126 E A'' (2) + 150 94 1.2716590283 34.6036013730 A1 A' (1) + 151 95 1.2839552197 34.9381977516 E A' (1) + 152 206 1.2839552198 34.9381977537 E A'' (2) + 153 207 1.3171664294 35.8419207124 E A'' (2) + 154 96 1.3171664295 35.8419207137 E A' (1) + 155 208 1.3478850238 36.6778161618 E A'' (2) + 156 97 1.3478850239 36.6778161644 E A' (1) + 157 98 1.3481210806 36.6842395949 A1 A' (1) + 158 99 1.4221992715 38.7000096487 A1 A' (1) + 159 100 1.4302997567 38.9204350555 E A' (1) + 160 209 1.4302997569 38.9204350625 E A'' (2) + 161 101 1.4470090716 39.3751186294 E A' (1) + 162 210 1.4470090716 39.3751186302 E A'' (2) + 163 102 1.4746222059 40.1265102153 A1 A' (1) + 164 103 1.4846743543 40.4000430800 A1 A' (1) + 165 211 1.5258875515 41.5215111901 E A'' (2) + 166 104 1.5258875515 41.5215111904 E A' (1) + 167 212 1.5555033790 42.3273988250 A2 A'' (2) + 168 105 1.5749737585 42.8572147879 E A' (1) + 169 213 1.5749737593 42.8572148082 E A'' (2) + 170 106 1.6400527097 44.6281030811 A1 A' (1) + 171 214 1.6537514877 45.0008657800 A2 A'' (2) + 172 107 1.6614732150 45.2109846632 A1 A' (1) + 173 215 1.6622021761 45.2308207018 E A'' (2) + 174 108 1.6622021761 45.2308207021 E A' (1) + 175 109 1.7079719174 46.4762786803 E A' (1) + 176 216 1.7079719175 46.4762786849 E A'' (2) + 177 110 1.7270543416 46.9955378431 E A' (1) + 178 217 1.7270543417 46.9955378452 E A'' (2) + 179 218 1.7677613713 48.1032324330 E A'' (2) + 180 111 1.7677613713 48.1032324335 E A' (1) + 181 112 1.8465707929 50.2477458221 E A' (1) + 182 219 1.8465707934 50.2477458342 E A'' (2) + 183 113 1.8605286235 50.6275576997 E A' (1) + 184 220 1.8605286237 50.6275577055 E A'' (2) + 185 221 1.8758513360 51.0445099050 A2 A'' (2) + 186 114 1.8759908830 51.0483071727 A1 A' (1) + 187 115 1.9121774344 52.0329932954 A1 A' (1) + 188 222 1.9421396340 52.8483061967 E A'' (2) + 189 116 1.9421396340 52.8483061967 E A' (1) + 190 117 1.9534846983 53.1570210905 E A' (1) + 191 223 1.9534846984 53.1570210933 E A'' (2) + 192 118 2.1003468707 57.1533439710 E A' (1) + 193 224 2.1003468717 57.1533439979 E A'' (2) + 194 119 2.1254655546 57.8368581087 A1 A' (1) + 195 120 2.1858266668 59.4793674760 A1 A' (1) + 196 121 2.2282013879 60.6324422589 E A' (1) + 197 225 2.2282013880 60.6324422609 E A'' (2) + 198 122 2.2842313267 62.1570944039 A1 A' (1) + 199 226 2.3600577063 64.2204350919 E A'' (2) + 200 123 2.3600577063 64.2204350919 E A' (1) + 201 124 2.4768334904 67.3980657239 A1 A' (1) + 202 227 2.6199883770 71.2935082298 A2 A'' (2) + 203 125 2.6833580677 73.0178851802 E A' (1) + 204 228 2.6833580680 73.0178851875 E A'' (2) + 205 126 2.7718086294 75.4247473257 E A' (1) + 206 229 2.7718086294 75.4247473266 E A'' (2) + 207 127 2.8607750901 77.8456477975 A1 A' (1) + 208 128 3.0014021679 81.6723051270 A1 A' (1) + 209 230 3.0858264305 83.9696061071 E A'' (2) + 210 129 3.0858264308 83.9696061137 E A' (1) + 211 130 3.1283812832 85.1275825174 A1 A' (1) + 212 131 3.2051280767 87.2159689423 A1 A' (1) + 213 231 3.5928254651 97.7657512203 A2 A'' (2) + 214 232 3.6003479314 97.9704479355 E A'' (2) + 215 132 3.6003479315 97.9704479363 E A' (1) + 216 133 3.6362265271 98.9467541581 E A' (1) + 217 233 3.6362265271 98.9467541585 E A'' (2) + 218 134 3.6381111585 98.9980375859 A1 A' (1) + 219 135 3.6488572946 99.2904548157 E A' (1) + 220 234 3.6488572947 99.2904548168 E A'' (2) + 221 136 3.6605080566 99.6074881681 E A' (1) + 222 235 3.6605080566 99.6074881681 E A'' (2) + 223 137 3.6715272985 99.9073369828 A1 A' (1) + 224 138 3.7502421415 102.0492767561 A1 A' (1) + 225 139 3.7581632200 102.2648202585 E A' (1) + 226 236 3.7581632200 102.2648202585 E A'' (2) + 227 140 3.7758873743 102.7471190180 E A' (1) + 228 237 3.7758873743 102.7471190185 E A'' (2) + 229 141 3.8026665334 103.4758169838 E A' (1) + 230 238 3.8026665334 103.4758169839 E A'' (2) + 231 239 3.8301773358 104.2244239740 A2 A'' (2) + 232 142 4.0781386258 110.9717937039 A1 A' (1) + 233 240 4.1288616431 112.3520371746 E A'' (2) + 234 143 4.1288616431 112.3520371753 E A' (1) + 235 144 4.1685287915 113.4314351583 A1 A' (1) + 236 145 4.2225265137 114.9007878802 A1 A' (1) + 237 146 4.2692899094 116.1732845706 E A' (1) + 238 241 4.2692899094 116.1732845708 E A'' (2) + 239 242 4.5095768922 122.7118257841 E A'' (2) + 240 147 4.5095768922 122.7118257847 E A' (1) + 241 148 4.6350693299 126.1266486219 A1 A' (1) + 242 243 4.6730491924 127.1601332225 A2 A'' (2) + 243 149 4.8328114200 131.5074844497 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 14.27/ 3.85 seconds. +--executable xvscf finished with status 0 in 3.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69306078 AO integrals were read. + 72405969 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48043260 AO integrals were read. + 49891456 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94215833 AO integrals were read. + 98081578 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3625319 1 123 1.7270543 1 + 2 -31.9330485 1 124 1.7677614 1 + 3 -27.4189107 1 125 1.8465708 1 + 4 -27.4089031 1 126 1.8605286 1 + 5 -20.6752094 1 127 1.8759909 1 + 6 -20.6724375 1 128 1.9121774 1 + 7 -20.6724372 1 129 1.9421396 1 + 8 -11.4012197 1 130 1.9534847 1 + 9 -11.4008689 1 131 2.1003469 1 + 10 -11.4008654 1 132 2.1254656 1 + 11 -4.1251626 1 133 2.1858267 1 + 12 -2.7141731 1 134 2.2282014 1 + 13 -2.7022316 1 135 2.2842313 1 + 14 -1.5073886 1 136 2.3600577 1 + 15 -1.5052515 1 137 2.4768335 1 + 16 -1.5051798 1 138 2.6833581 1 + 17 -0.8442942 1 139 2.7718086 1 + 18 -0.8100666 1 140 2.8607751 1 + 19 -0.8059370 1 141 3.0014022 1 + 20 -0.7078768 1 142 3.0858264 1 + 21 -0.6598738 1 143 3.1283813 1 + 22 -0.6442512 1 144 3.2051281 1 + 23 -0.6395683 1 145 3.6003479 1 + 24 -0.6331140 1 146 3.6362265 1 + 25 -0.6186646 1 147 3.6381112 1 + 26 -0.6026574 1 148 3.6488573 1 + 27 -0.4960894 1 149 3.6605081 1 + 28 -0.3400736 1 150 3.6715273 1 + 29 -27.4089031 2 151 3.7502421 1 + 30 -20.6724375 2 152 3.7581632 1 + 31 -11.4008654 2 153 3.7758874 1 + 32 -2.7022316 2 154 3.8026665 1 + 33 -1.5052515 2 155 4.0781386 1 + 34 -0.8100666 2 156 4.1288616 1 + 35 -0.6598738 2 157 4.1685288 1 + 36 -0.6442512 2 158 4.2225265 1 + 37 -0.6345149 2 159 4.2692899 1 + 38 -0.6331140 2 160 4.5095769 1 + 39 -0.6186646 2 161 4.6350693 1 + 40 -0.4960894 2 162 4.8328114 1 + 41 -0.3400736 2 163 0.0307844 2 + 42 0.0084631 1 164 0.0817255 2 + 43 0.0270960 1 165 0.0858627 2 + 44 0.0307844 1 166 0.1098204 2 + 45 0.0373538 1 167 0.1174980 2 + 46 0.0817255 1 168 0.1276844 2 + 47 0.0818487 1 169 0.1405976 2 + 48 0.0858627 1 170 0.1434786 2 + 49 0.0941323 1 171 0.1525043 2 + 50 0.1098204 1 172 0.1551067 2 + 51 0.1174980 1 173 0.1741096 2 + 52 0.1224521 1 174 0.1821170 2 + 53 0.1374605 1 175 0.2323865 2 + 54 0.1405976 1 176 0.2545404 2 + 55 0.1434786 1 177 0.2997316 2 + 56 0.1447607 1 178 0.3221800 2 + 57 0.1551067 1 179 0.3562662 2 + 58 0.1741096 1 180 0.3601386 2 + 59 0.1821170 1 181 0.3799249 2 + 60 0.2089025 1 182 0.3852201 2 + 61 0.2323865 1 183 0.4528405 2 + 62 0.2375462 1 184 0.4880493 2 + 63 0.2519005 1 185 0.4954437 2 + 64 0.2545404 1 186 0.5143734 2 + 65 0.2717469 1 187 0.5522927 2 + 66 0.2997316 1 188 0.6026315 2 + 67 0.3053853 1 189 0.6134761 2 + 68 0.3221800 1 190 0.6670797 2 + 69 0.3290693 1 191 0.6800076 2 + 70 0.3413521 1 192 0.7291281 2 + 71 0.3601386 1 193 0.7492069 2 + 72 0.3792514 1 194 0.8344616 2 + 73 0.3799249 1 195 0.9123889 2 + 74 0.3852201 1 196 0.9415430 2 + 75 0.4176867 1 197 1.0095360 2 + 76 0.4528405 1 198 1.0227225 2 + 77 0.4602881 1 199 1.0779261 2 + 78 0.4880493 1 200 1.1259504 2 + 79 0.5126841 1 201 1.1622868 2 + 80 0.5143734 1 202 1.1846772 2 + 81 0.5522927 1 203 1.1953953 2 + 82 0.6026315 1 204 1.2028027 2 + 83 0.6083689 1 205 1.2491707 2 + 84 0.6134761 1 206 1.2839552 2 + 85 0.6470336 1 207 1.3171664 2 + 86 0.6670797 1 208 1.3478850 2 + 87 0.6768660 1 209 1.4302998 2 + 88 0.7291281 1 210 1.4470091 2 + 89 0.7407949 1 211 1.5258876 2 + 90 0.7492069 1 212 1.5555034 2 + 91 0.8019129 1 213 1.5749738 2 + 92 0.8344616 1 214 1.6537515 2 + 93 0.8933550 1 215 1.6622022 2 + 94 0.9066421 1 216 1.7079719 2 + 95 0.9123889 1 217 1.7270543 2 + 96 0.9415430 1 218 1.7677614 2 + 97 1.0095360 1 219 1.8465708 2 + 98 1.0157631 1 220 1.8605286 2 + 99 1.0449942 1 221 1.8758513 2 + 100 1.0779261 1 222 1.9421396 2 + 101 1.1296776 1 223 1.9534847 2 + 102 1.1622868 1 224 2.1003469 2 + 103 1.1841730 1 225 2.2282014 2 + 104 1.1846772 1 226 2.3600577 2 + 105 1.2028027 1 227 2.6199884 2 + 106 1.2491707 1 228 2.6833581 2 + 107 1.2716590 1 229 2.7718086 2 + 108 1.2839552 1 230 3.0858264 2 + 109 1.3171664 1 231 3.5928255 2 + 110 1.3478850 1 232 3.6003479 2 + 111 1.3481211 1 233 3.6362265 2 + 112 1.4221993 1 234 3.6488573 2 + 113 1.4302998 1 235 3.6605081 2 + 114 1.4470091 1 236 3.7581632 2 + 115 1.4746222 1 237 3.7758874 2 + 116 1.4846744 1 238 3.8026665 2 + 117 1.5258876 1 239 3.8301773 2 + 118 1.5749738 1 240 4.1288616 2 + 119 1.6400527 1 241 4.2692899 2 + 120 1.6614732 1 242 4.5095769 2 + 121 1.6622022 1 243 4.6730492 2 + 122 1.7079719 1 +------------------------------------------------------------------------ + -261.36253190641963 -31.933048464434837 -27.418910713886440 -27.408903097795669 -20.675209376029613 -20.672437536139615 -20.672437189186734 -11.401219738914490 -11.400868911804443 -11.400865434432218 -4.1251625732462740 -2.7141731228971837 -2.7022316370684329 -1.5073886013908320 -1.5052514955650702 -1.5051797642450471 -0.84429419735412359 -0.81006655412290596 -0.80593696154691297 -0.70787678291296940 -0.65987378252595186 -0.64425123818835761 -0.63956829663919001 -0.63311396782211848 -0.61866457542517972 -0.60265740254279621 -0.49608942766776509 -0.34007364546496244 -27.408903097795289 -20.672437536139540 -11.400865434431914 -2.7022316370678503 -1.5052514955649543 -0.81006655412294837 -0.65987378252595508 -0.64425123818823837 -0.63451490341442607 -0.63311396782208063 -0.61866457542517239 -0.49608942766766911 -0.34007364546512159 8.4630948177362077E-003 2.7096042884407690E-002 3.0784397911870025E-002 3.7353796512251153E-002 8.1725487034794014E-002 8.1848705998044113E-002 8.5862722607548222E-002 9.4132291775126067E-002 0.10982041305220815 0.11749799733067617 0.12245211757135384 0.13746047204286146 0.14059755424224143 0.14347864709749780 0.14476069432205674 0.15510674424629062 0.17410955381144111 0.18211697971612653 0.20890247912925633 0.23238653002519141 0.23754622796162395 0.25190054673808870 0.25454036544887876 0.27174691593948053 0.29973155467289042 0.30538532030322613 0.32217997956256833 0.32906927973497974 0.34135207245131743 0.36013857467950117 0.37925137329285430 0.37992494571539293 0.38522013051194487 0.41768671202816099 0.45284051553698379 0.46028813178591926 0.48804929684535669 0.51268412447796952 0.51437342970207933 0.55229266719536940 0.60263148074127770 0.60836889659153037 0.61347613901100506 0.64703358521904009 0.66707970472867395 0.67686596945431454 0.72912807753468989 0.74079491917962603 0.74920686341084664 0.80191286624689340 0.83446162597309648 0.89335498663297752 0.90664205708692991 0.91238888742101409 0.94154300662187573 1.0095360335856132 1.0157630631716816 1.0449941934309599 1.0779261288268442 1.1296776104759039 1.1622868398060182 1.1841729962942187 1.1846771626098012 1.2028027314545977 1.2491706618848932 1.2716590282959406 1.2839552196955943 1.3171664294615519 1.3478850238967977 1.3481210806384682 1.4221992715271670 1.4302997566633275 1.4470090715570547 1.4746222059165732 1.4846743543372203 1.5258875515454087 1.5749737585163126 1.6400527097464015 1.6614732150358433 1.6622021760984622 1.7079719173799970 1.7270543416445827 1.7677613712742315 1.8465707929451149 1.8605286234606120 1.8759908830168928 1.9121774343686053 1.9421396339849886 1.9534846982639851 2.1003468706787793 2.1254655545628687 2.1858266667922179 2.2282013879117564 2.2842313266563714 2.3600577062873680 2.4768334903521905 2.6833580677211990 2.7718086293884325 2.8607750900850291 3.0014021678516474 3.0858264307747203 3.1283812831573243 3.2051280767399546 3.6003479314572422 3.6362265270985574 3.6381111585062640 3.6488572946182978 3.6605080566419601 3.6715272984912910 3.7502421415315959 3.7581632199742172 3.7758873743253640 3.8026665334420735 4.0781386257593528 4.1288616430778582 4.1685287914564011 4.2225265136733903 4.2692899094060035 4.5095768921725190 4.6350693299157664 4.8328114200071779 3.0784397910331787E-002 8.1725486920742274E-002 8.5862722575293426E-002 0.10982041303863896 0.11749799729784453 0.12768437472323460 0.14059755418486536 0.14347864708135874 0.15250430740948917 0.15510674423672016 0.17410955380395862 0.18211697954636291 0.23238652980513388 0.25454036488373200 0.29973155456170214 0.32217997953824029 0.35626620838389433 0.36013857467795141 0.37992494566007262 0.38522013047134002 0.45284051539947628 0.48804929655327789 0.49544370572177082 0.51437342932093588 0.55229266717612269 0.60263148067762085 0.61347613905168485 0.66707970439211228 0.68000755030224957 0.72912807749200714 0.74920686341966003 0.83446162618457065 0.91238888739760671 0.94154300662216517 1.0095360335948205 1.0227225080674938 1.0779261289453508 1.1259504414922046 1.1622868397011847 1.1846771626059707 1.1953953255685481 1.2028027315558889 1.2491706618859983 1.2839552197741906 1.3171664294147700 1.3478850238033868 1.4302997569224589 1.4470090715857125 1.5258875515357981 1.5555033789659132 1.5749737592611555 1.6537514876950095 1.6622021760874861 1.7079719175495010 1.7270543417217150 1.7677613712579852 1.8465707933915669 1.8605286236764211 1.8758513359872633 1.9421396339838366 1.9534846983682224 2.1003468716656610 2.2282013879852860 2.3600577062858727 2.6199883769905110 2.6833580679874323 2.7718086294221478 3.0858264305350653 3.5928254651062965 3.6003479314268305 3.6362265271114982 3.6488572946577955 3.6605080566437800 3.7581632199749486 3.7758873743451615 3.8026665334439631 3.8301773357839157 4.1288616430501790 4.2692899094142769 4.5095768921522970 4.6730491924377668 + @CHECKOUT-I, Total execution time (CPU/WALL): 908.49/ 190.22 seconds. +--executable xvtran finished with status 0 in 190.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306202 + PPPH 85169077 + PPHH 17236490 + PHPH 8881174 + PHHH 3597595 + HHHH 188465 + + TOTAL 220379003 + @CHECKOUT-I, Total execution time (CPU/WALL): 29.58/ 25.46 seconds. +--executable xintprc finished with status 0 in 25.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.61/ 6.61 seconds. +--executable xfillfc finished with status 0 in 6.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96258 1.96258 1.96258 + 1.96125 1.95088 1.93931 1.93931 1.93843 1.93843 1.93632 1.93552 + 1.93552 1.93114 1.92988 1.92988 1.91385 1.90342 1.90342 1.87233 + 1.87233 0.12280 0.12280 0.10360 0.10360 0.08822 0.08008 0.07082 + 0.06825 0.06825 0.02828 0.02671 0.02671 0.02442 0.02383 0.02383 + 0.02136 0.01810 0.01810 0.01309 0.01300 0.01300 0.01255 0.01239 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00895 + 0.00876 0.00876 0.00842 0.00834 0.00834 0.00769 0.00769 0.00764 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00519 0.00519 0.00473 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00320 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00232 0.00232 + 0.00210 0.00210 0.00209 0.00206 0.00206 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00104 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 984.88/ 138.10 seconds. +--executable xdens finished with status 0 in 138.47 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 51.50/ 42.35 seconds. +--executable xanti finished with status 0 in 42.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1102.98/ 36.85 seconds. +--executable xbcktrn finished with status 0 in 36.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3451943395 + FE#1 y -0.0000000000 + C #2 x 1.3532842107 + C #2 y 0.0000000000 + C #3 x 0.1265271456 + C #3 y 1.4862951409 + C #3 z -2.5743386991 + C #4 x 0.0632635728 + C #4 y -1.4862951409 + O #5 x -1.7027385349 + O #5 y 0.0000000000 + O #6 x -0.1236871558 + O #6 y -1.7174717393 + O #6 z 2.9747483129 + O #7 x -0.0618435779 + O #7 y 1.7174717392 + + + FE#1 0.3451943395 -0.0000000000 0.0000000000 + C #2 1.3532842107 0.0000000000 0.0000000000 + C #3 1 0.0632635728 0.7431475705 -1.2871693495 + C #3 2 0.0632635728 0.7431475705 1.2871693495 + C #4 0.0632635728 -1.4862951409 0.0000000000 + O #5 -1.7027385349 0.0000000000 0.0000000000 + O #6 1 -0.0618435779 -0.8587358696 1.4873741564 + O #6 2 -0.0618435779 -0.8587358696 -1.4873741564 + O #7 -0.0618435779 1.7174717392 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.8223986103 + FE#1 y 0.0000000056 + C #2 x 0.2057241573 + C #2 y -0.0000000058 + C #3 x -9.9251727083 + C #3 y -0.9143040122 + C #3 z 1.5836209964 + C #4 x -4.9625863572 + C #4 y 0.9143040061 + O #5 x 58.2750249427 + O #5 y 0.0000000006 + O #6 x -2.5137276164 + O #6 y 55.3101249924 + O #6 z -95.7999466539 + O #7 x -1.2568638078 + O #7 y -55.3101249868 + + + FE#1 -39.8223986103 0.0000000056 0.0000000000 + C #2 0.2057241573 -0.0000000058 0.0000000000 + C #3 1 -4.9625863541 -0.4571520061 0.7918104982 + C #3 2 -4.9625863541 -0.4571520061 -0.7918104982 + C #4 -4.9625863572 0.9143040061 0.0000000000 + O #5 58.2750249427 0.0000000006 0.0000000000 + O #6 1 -1.2568638082 27.6550624962 -47.8999733270 + O #6 2 -1.2568638082 27.6550624962 47.8999733270 + O #7 -1.2568638078 -55.3101249868 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1344410106 + FE#1 y -0.0000000003 + C #2 x 1.0378391513 + C #2 y 0.0000000002 + C #3 x -0.0021781978 + C #3 y 1.0019719249 + C #3 z -1.7354662815 + C #4 x -0.0010890988 + C #4 y -1.0019719245 + O #5 x -0.8064941721 + O #5 y -0.0000000000 + O #6 x -0.0624244479 + O #6 y -0.8008737777 + O #6 z 1.3871540731 + O #7 x -0.0312122240 + O #7 y 0.8008737775 + + + FE#1 -0.1344410106 -0.0000000003 0.0000000000 + C #2 1.0378391513 0.0000000002 0.0000000000 + C #3 1 -0.0010890989 0.5009859625 -0.8677331407 + C #3 2 -0.0010890989 0.5009859625 0.8677331407 + C #4 -0.0010890988 -1.0019719245 0.0000000000 + O #5 -0.8064941721 -0.0000000000 0.0000000000 + O #6 1 -0.0312122240 -0.4004368888 0.6935770366 + O #6 2 -0.0312122240 -0.4004368888 -0.6935770366 + O #7 -0.0312122240 0.8008737775 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.02994236 -5.15959973 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.56 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.4686310675 + FE#1 y -0.0000000052 + C #2 x 6.4718150844 + C #2 y 0.0000000056 + C #3 x 4.5479511634 + C #3 y 5.8687387310 + C #3 z -10.1649536525 + C #4 x 2.2739755846 + C #4 y -5.8687387254 + O #5 x -34.0734729900 + O #5 y -0.0000000006 + O #6 x 0.8740667271 + O #6 y -32.1431341726 + O #6 z 55.6735414958 + O #7 x 0.4370333631 + O #7 y 32.1431341672 + + + FE#1 19.4686310675 -0.0000000052 0.0000000000 + C #2 6.4718150844 0.0000000056 0.0000000000 + C #3 1 2.2739755817 2.9343693655 -5.0824768262 + C #3 2 2.2739755817 2.9343693655 5.0824768262 + C #4 2.2739755846 -5.8687387254 0.0000000000 + O #5 -34.0734729900 -0.0000000006 0.0000000000 + O #6 1 0.4370333635 -16.0715670863 27.8367707479 + O #6 2 0.4370333635 -16.0715670863 -27.8367707479 + O #7 0.4370333631 32.1431341672 0.0000000000 + + + Evaluation of 2e integral derivatives required 2080.72 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0008229113 + FE#1 y 0.0000000000 + C #2 x -0.0000754982 + C #2 y 0.0000000000 + C #3 x 0.0001304249 + C #3 y 0.0003275330 + C #3 z -0.0005673038 + C #4 x 0.0000652124 + C #4 y -0.0003275330 + O #5 x 0.0006267358 + O #5 y -0.0000000000 + O #6 x 0.0000506909 + O #6 y 0.0001536867 + O #6 z -0.0002661932 + O #7 x 0.0000253455 + O #7 y -0.0001536867 + + + FE#1 -0.0008229113 0.0000000000 0.0000000000 + C #2 -0.0000754982 0.0000000000 0.0000000000 + C #3 1 0.0000652124 0.0001637665 -0.0002836519 + C #3 2 0.0000652124 0.0001637665 0.0002836519 + C #4 0.0000652124 -0.0003275330 0.0000000000 + O #5 0.0006267358 -0.0000000000 0.0000000000 + O #6 1 0.0000253455 0.0000768434 -0.0001330966 + O #6 2 0.0000253455 0.0000768434 0.0001330966 + O #7 0.0000253455 -0.0001536867 0.0000000000 + + + Molecular gradient norm 0.132E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.55095068 -1.40037719 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2084.25/ 177.71 seconds. +--executable xvdint finished with status 0 in 177.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000822911322617 0.000000000000458 0.000000000000000 + -0.000075498175309 0.000000000000151 0.000000000000000 + 0.000065212437568 0.000163766491548 -0.000283651883547 + 0.000065212437568 0.000163766491548 0.000283651883547 + 0.000065212437741 -0.000327532983542 0.000000000000000 + 0.000626735777600 -0.000000000000040 0.000000000000000 + 0.000025345469293 0.000076843354357 -0.000133096594681 + 0.000025345469293 0.000076843354357 0.000133096594681 + 0.000025345469208 -0.000153686709308 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .62797E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.323217255830079 -0.000075498175348 + [rFeCE] 3.484566296012014 0.000326089165006 + [aCAxC] 1.591827390641861 -0.000188391009138 + [rFeCE] 3.484566296012014 0.000326089165006 + [aCAxC] 1.591827390641861 -0.000188391009138 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.484566296012014 0.000326089165006 + [aCAxC] 1.591827390641861 -0.000188391009138 + [dnC ] -2.094395102393196 -0.000000000000849 + [rFeOA] 5.522578597060911 0.000626735777562 + [aCAxC] 1.591827390641861 -0.000188391009138 + [d0 ] 0.000000000000000 -0.000000000000033 + [rFeOE] 5.676103893454726 0.000153696128708 + [aCAxO] 1.570424267256187 -0.000143538943545 + [d0 ] 0.000000000000000 -0.000000000000033 + [rFeOE] 5.676103893454726 0.000153696128708 + [aCAxO] 1.570424267256187 -0.000143538943545 + [d0 ] 0.000000000000000 -0.000000000000033 + [rFeOE] 5.676103893454726 0.000153696128708 + [aCAxO] 1.570424267256187 -0.000143538943545 + [d0 ] -0.000000000000000 -0.000000000000033 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.270544 -0.391606 0.104421 -0.603378 -0.054661 + rFeCE -0.391606 1.529533 -0.315114 0.000533 -0.892092 + aCAxC 0.104421 -0.315114 1.007313 -0.120320 0.255869 + rFeOA -0.603378 0.000533 -0.120320 1.137689 -0.446209 + rFeOE -0.054661 -0.892092 0.255869 -0.446209 1.257194 + aCAxO -0.063865 0.223211 -0.641826 0.023560 -0.177237 + + aCAxO + rFeCA -0.063865 + rFeCE 0.223211 + aCAxC -0.641826 + rFeOA 0.023560 + rFeOE -0.177237 + aCAxO 0.550870 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.329442 0.290727 0.492192 0.068531 0.684764 + rFeCE 0.350817 0.324484 -0.472331 0.284490 0.279551 + aCAxC 0.381733 -0.433073 -0.078073 0.733687 -0.155243 + rFeOA 0.396877 0.302548 0.557683 0.031155 -0.593973 + rFeOE 0.426465 0.386034 -0.465979 -0.324143 -0.238969 + aCAxO 0.532251 -0.618126 0.020195 -0.519647 0.137617 + + 6 + rFeCA 0.301819 + rFeCE -0.624065 + aCAxC 0.313426 + rFeOA -0.293544 + rFeOE 0.538325 + aCAxO -0.212720 + The eigenvalues of the Hessian matrix: + 0.07370 0.11321 0.99525 1.23131 1.61662 2.72305 + Gradients along Hessian eigenvectors: + 0.00026 0.00077 -0.00005 -0.00006 -0.00031 -0.00048 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00580. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000754982 -0.0015481140 1.7585708300 1.7570227160 + rFeCE 0.0003260892 -0.0010732263 1.8439530647 1.8428798383 + aCAxC -0.0001883910 0.0475766978 91.2049911971 91.2525678949 + rFeOA 0.0006267358 -0.0018988433 2.9224227246 2.9205238813 + rFeOE 0.0001536961 -0.0012584669 3.0036648124 3.0024063455 + aCAxO -0.0001435389 0.0760388993 89.9786825587 90.0547214580 +-------------------------------------------------------------------------- + Minimum force: 0.000075498 / RMS force: 0.000312130 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303872427 0.0396831955 0.0396831955 + Rotational constants (in MHz): + 910.9867454414 1189.6724392088 1189.6724392088 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74513283 0.00000000 -0.00000000 + C 6 2.57515891 0.00000000 -0.00000000 + C 6 -0.82126005 1.74085302 -3.01524587 + C 6 -0.82126005 -3.48170603 0.00000000 + C 6 -0.82126005 1.74085302 3.01524587 + O 8 4.77385747 0.00000000 -0.00000000 + O 8 -0.75055164 2.83686157 -4.91358838 + O 8 -0.75055164 -5.67372315 0.00000000 + O 8 -0.75055164 2.83686157 4.91358838 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75702 0.00000 + C [ 3] 1.84288 2.57389 0.00000 + C [ 4] 1.84288 2.57389 3.19120 0.00000 + C [ 5] 1.84288 2.57389 3.19120 3.19120 0.00000 + O [ 6] 2.92052 1.16350 3.48726 3.48726 3.48726 + O [ 7] 3.00241 3.48018 1.16057 4.23582 4.23582 + O [ 8] 3.00241 3.48018 4.23582 1.16057 4.23582 + O [ 9] 3.00241 3.48018 4.23582 4.23582 1.16057 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19054 0.00000 + O [ 8] 4.19054 5.20032 0.00000 + O [ 9] 4.19054 5.20032 5.20032 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303872427 0.0396831955 0.0396831955 + Rotational constants (in MHz): + 910.9867454414 1189.6724392088 1189.6724392088 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.44/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.745132833900115 0.000000000000000 -0.000000000000001 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 580.1503816532 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.39/ 0.09 SECONDS. + @TWOEL-I, 69325431 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94248981 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48056707 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211631119. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1326.88/ 59.08 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1328.11/ 59.25 seconds. +--executable xvmol finished with status 0 in 59.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.56/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.243328911796652 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.243481262099522 0.4482040390D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243558501475945 0.2834475354D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243597595846495 0.1752149239D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.243617365076716 0.1589354226D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.243627360224309 0.5325665102D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.243632400102797 0.3142511661D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.243634940751690 0.1698780300D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.243637501244848 0.8755090383D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.243637501235753 0.1814526870D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.243637501248031 0.9368981917D-06 + current occupation vector + 28 13 + 28 13 + 11 -1713.243637501227568 0.1696805355D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.243637501242574 0.5221620669D-06 + current occupation vector + 28 13 + 28 13 + 13 -1713.243637501250760 0.2936233479D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.243637501274407 0.1817247821D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.243637501240755 0.9362634712D-07 + current occupation vector + 28 13 + 28 13 + 16 -1713.243637501239391 0.5583248397D-07 + current occupation vector + 28 13 + 28 13 + 17 -1713.243637501237117 0.2649139752D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.243637501262128 0.1418889739D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.243637501255762 0.1149576068D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.243637501260764 0.3823886985D-08 + current occupation vector + 28 13 + 28 13 + 21 -1713.243637501285320 0.8532582640D-08 + current occupation vector + 28 13 + 28 13 + 22 -1713.243637501266221 0.6151049337D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.243637501250760 0.9787034960D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.243637501275316 0.6960545917D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.243637501245757 0.2116150699D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.243637501266221 0.1949609807D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243637501272133 0.2389942244D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000242 + E(SCF)= -1713.243637501270314 0.8913736416D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3626933140 -7112.0404542248 A1 A' (1) + 2 2 -31.9333117934 -868.9495904415 A1 A' (1) + 3 3 -27.4191574036 -746.1132046151 A1 A' (1) + 4 4 -27.4091539149 -745.8409958466 E A' (1) + 5 150 -27.4091539149 -745.8409958466 E A'' (2) + 6 5 -20.6750281036 -562.5961165333 A1 A' (1) + 7 6 -20.6724154831 -562.5250235161 A' (1) + 8 151 -20.6724154831 -562.5250235161 A'' (2) + 9 7 -20.6724151338 -562.5250140088 A' (1) + 10 8 -11.4009574761 -310.2358250098 A1 A' (1) + 11 9 -11.4007662039 -310.2306202277 A' (1) + 12 10 -11.4007627796 -310.2305270486 A' (1) + 13 152 -11.4007627796 -310.2305270486 A'' (2) + 14 11 -4.1254378313 -112.2588705213 A1 A' (1) + 15 12 -2.7144524435 -73.8640061599 A1 A' (1) + 16 13 -2.7025039004 -73.5388697746 E A' (1) + 17 153 -2.7025039004 -73.5388697746 E A'' (2) + 18 14 -1.5075082915 -41.0213860997 A1 A' (1) + 19 154 -1.5054069087 -40.9642045645 E A'' (2) + 20 15 -1.5054069087 -40.9642045645 E A' (1) + 21 16 -1.5053313835 -40.9621494215 A1 A' (1) + 22 17 -0.8443188962 -22.9750851958 A1 A' (1) + 23 155 -0.8100868199 -22.0435830433 E A'' (2) + 24 18 -0.8100868199 -22.0435830433 E A' (1) + 25 19 -0.8059150887 -21.9300644655 A1 A' (1) + 26 20 -0.7079765837 -19.2650222564 A1 A' (1) + 27 21 -0.6599951007 -17.9593797265 E A' (1) + 28 156 -0.6599951007 -17.9593797265 E A'' (2) + 29 22 -0.6443993232 -17.5349970464 E A' (1) + 30 157 -0.6443993232 -17.5349970464 E A'' (2) + 31 23 -0.6397221502 -17.4077246974 A1 A' (1) + 32 158 -0.6346182897 -17.2688415947 A2 A'' (2) + 33 24 -0.6332846175 -17.2325505287 E A' (1) + 34 159 -0.6332846175 -17.2325505287 E A'' (2) + 35 25 -0.6187351538 -16.8366394918 E A' (1) + 36 160 -0.6187351538 -16.8366394918 E A'' (2) + 37 26 -0.6028058253 -16.4031804278 A1 A' (1) + 38 27 -0.4962170970 -13.5027536770 E A' (1) + 39 161 -0.4962170970 -13.5027536770 E A'' (2) + 40 162 -0.3402376782 -9.2583379095 E A'' (2) + 41 28 -0.3402376782 -9.2583379095 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084423410 0.2297277783 A1 A' (1) + 43 30 0.0270643855 0.7364593714 A1 A' (1) + 44 163 0.0307842716 0.8376826168 E A'' (2) + 45 31 0.0307842716 0.8376826168 E A' (1) + 46 32 0.0372928084 1.0147889073 A1 A' (1) + 47 164 0.0817315803 2.2240293674 E A'' (2) + 48 33 0.0817315803 2.2240293681 E A' (1) + 49 34 0.0818425464 2.2270489087 A1 A' (1) + 50 35 0.0859504895 2.3388317233 E A' (1) + 51 165 0.0859504895 2.3388317233 E A'' (2) + 52 36 0.0940917388 2.5603663793 A1 A' (1) + 53 166 0.1099857351 2.9928640075 E A'' (2) + 54 37 0.1099857351 2.9928640075 E A' (1) + 55 167 0.1175385832 3.1983874526 E A'' (2) + 56 38 0.1175385832 3.1983874530 E A' (1) + 57 39 0.1224170089 3.3311361652 A1 A' (1) + 58 168 0.1278219008 3.4782107485 A2 A'' (2) + 59 40 0.1374706119 3.7407655269 A1 A' (1) + 60 169 0.1407177902 3.8291257409 E A'' (2) + 61 41 0.1407177903 3.8291257422 E A' (1) + 62 42 0.1435124712 3.9051728778 E A' (1) + 63 170 0.1435124713 3.9051728781 E A'' (2) + 64 43 0.1447654012 3.9392668338 A1 A' (1) + 65 171 0.1524827958 4.1492678191 A2 A'' (2) + 66 172 0.1551016450 4.2205303280 E A'' (2) + 67 44 0.1551016450 4.2205303282 E A' (1) + 68 173 0.1742377162 4.7412492975 E A'' (2) + 69 45 0.1742377162 4.7412492979 E A' (1) + 70 174 0.1821369384 4.9561980624 E A'' (2) + 71 46 0.1821369385 4.9561980654 E A' (1) + 72 47 0.2089891988 5.6868852153 A1 A' (1) + 73 175 0.2323299443 6.3220191888 E A'' (2) + 74 48 0.2323299444 6.3220191930 E A' (1) + 75 49 0.2375920302 6.4652078262 A1 A' (1) + 76 50 0.2520144639 6.8576622004 A1 A' (1) + 77 176 0.2545502499 6.9266644448 E A'' (2) + 78 51 0.2545502499 6.9266644455 E A' (1) + 79 52 0.2717167528 7.3937887372 A1 A' (1) + 80 53 0.2998639394 8.1597126219 E A' (1) + 81 177 0.2998639394 8.1597126220 E A'' (2) + 82 54 0.3054183660 8.3108562544 A1 A' (1) + 83 178 0.3221986726 8.7674716106 E A'' (2) + 84 55 0.3221986726 8.7674716117 E A' (1) + 85 56 0.3290374233 8.9535634771 A1 A' (1) + 86 57 0.3414444324 9.2911753601 A1 A' (1) + 87 179 0.3563272763 9.6961581322 A2 A'' (2) + 88 58 0.3601763586 9.8008969855 E A' (1) + 89 180 0.3601763586 9.8008969858 E A'' (2) + 90 59 0.3795629161 10.3284320337 A1 A' (1) + 91 181 0.3798662857 10.3366871396 E A'' (2) + 92 60 0.3798662857 10.3366871414 E A' (1) + 93 182 0.3853339904 10.4854709499 E A'' (2) + 94 61 0.3853339905 10.4854709512 E A' (1) + 95 62 0.4176729910 11.3654598939 A1 A' (1) + 96 63 0.4529507250 12.3254158403 E A' (1) + 97 183 0.4529507251 12.3254158423 E A'' (2) + 98 64 0.4604204683 12.5286778891 A1 A' (1) + 99 184 0.4883352002 13.2882763606 E A'' (2) + 100 65 0.4883352003 13.2882763630 E A' (1) + 101 185 0.4955242773 13.4839010932 A2 A'' (2) + 102 66 0.5129427032 13.9578805585 A1 A' (1) + 103 186 0.5141577597 13.9909439260 E A'' (2) + 104 67 0.5141577597 13.9909439279 E A' (1) + 105 187 0.5523684652 15.0307100845 E A'' (2) + 106 68 0.5523684652 15.0307100846 E A' (1) + 107 69 0.6026614964 16.3992530385 E A' (1) + 108 188 0.6026614964 16.3992530389 E A'' (2) + 109 70 0.6087584597 16.5651598459 A1 A' (1) + 110 71 0.6135624413 16.6958828295 E A' (1) + 111 189 0.6135624414 16.6958828320 E A'' (2) + 112 72 0.6472915870 17.6136995454 A1 A' (1) + 113 190 0.6673680674 18.1600083502 E A'' (2) + 114 73 0.6673680674 18.1600083518 E A' (1) + 115 74 0.6768614697 18.4183369597 A1 A' (1) + 116 191 0.6799306650 18.5018540107 A2 A'' (2) + 117 75 0.7294128383 19.8483324008 E A' (1) + 118 192 0.7294128383 19.8483324011 E A'' (2) + 119 76 0.7408017102 20.1582393592 A1 A' (1) + 120 77 0.7492632376 20.3884892272 E A' (1) + 121 193 0.7492632377 20.3884892281 E A'' (2) + 122 78 0.8021818731 21.8284785050 A1 A' (1) + 123 79 0.8350972341 22.7241510124 E A' (1) + 124 194 0.8350972344 22.7241510221 E A'' (2) + 125 80 0.8934609636 24.3123088335 A1 A' (1) + 126 81 0.9069870521 24.6803724134 A1 A' (1) + 127 82 0.9128343213 24.8394846984 E A' (1) + 128 195 0.9128343214 24.8394847006 E A'' (2) + 129 196 0.9417102264 25.6252380233 E A'' (2) + 130 83 0.9417102264 25.6252380234 E A' (1) + 131 84 1.0098717593 27.4800076279 E A' (1) + 132 197 1.0098717595 27.4800076332 E A'' (2) + 133 85 1.0161390908 27.6505503884 A1 A' (1) + 134 198 1.0236019669 27.8536255712 A2 A'' (2) + 135 86 1.0454636885 28.4485132580 A1 A' (1) + 136 87 1.0780299578 29.3346864991 E A' (1) + 137 199 1.0780299581 29.3346865059 E A'' (2) + 138 200 1.1260916302 30.6425110925 A2 A'' (2) + 139 88 1.1304158348 30.7601786832 A1 A' (1) + 140 89 1.1622414895 31.6261987754 E A' (1) + 141 201 1.1622414896 31.6261987756 E A'' (2) + 142 90 1.1842202663 32.2242716951 A1 A' (1) + 143 202 1.1846631682 32.2363236706 E A'' (2) + 144 91 1.1846631682 32.2363236707 E A' (1) + 145 203 1.1953158596 32.5261981388 A2 A'' (2) + 146 92 1.2031060213 32.7381792175 E A' (1) + 147 204 1.2031060215 32.7381792229 E A'' (2) + 148 93 1.2496320259 34.0042161659 E A' (1) + 149 205 1.2496320259 34.0042161659 E A'' (2) + 150 94 1.2715545396 34.6007580898 A1 A' (1) + 151 95 1.2841468184 34.9434114185 E A' (1) + 152 206 1.2841468186 34.9434114229 E A'' (2) + 153 207 1.3172710953 35.8447688162 E A'' (2) + 154 96 1.3172710953 35.8447688171 E A' (1) + 155 208 1.3481224570 36.6842770476 E A'' (2) + 156 97 1.3481224570 36.6842770482 E A' (1) + 157 98 1.3484684173 36.6936911064 A1 A' (1) + 158 99 1.4227721614 38.7155987736 A1 A' (1) + 159 100 1.4303271596 38.9211807275 E A' (1) + 160 209 1.4303271599 38.9211807353 E A'' (2) + 161 101 1.4473725055 39.3850081711 E A' (1) + 162 210 1.4473725056 39.3850081735 E A'' (2) + 163 102 1.4753695580 40.1468466982 A1 A' (1) + 164 103 1.4849761020 40.4082540522 A1 A' (1) + 165 104 1.5258195677 41.5196612560 E A' (1) + 166 211 1.5258195677 41.5196612569 E A'' (2) + 167 212 1.5559904455 42.3406525804 A2 A'' (2) + 168 105 1.5754587178 42.8704111998 E A' (1) + 169 213 1.5754587191 42.8704112352 E A'' (2) + 170 106 1.6410964708 44.6565052635 A1 A' (1) + 171 214 1.6536885942 44.9991543608 A2 A'' (2) + 172 107 1.6620285804 45.2260969220 A1 A' (1) + 173 108 1.6623110372 45.2337829644 E A' (1) + 174 215 1.6623110374 45.2337829692 E A'' (2) + 175 109 1.7083705506 46.4871260425 E A' (1) + 176 216 1.7083705510 46.4871260519 E A'' (2) + 177 110 1.7275077184 47.0078748511 E A' (1) + 178 217 1.7275077185 47.0078748544 E A'' (2) + 179 218 1.7680372580 48.1107396935 E A'' (2) + 180 111 1.7680372580 48.1107396937 E A' (1) + 181 112 1.8471165799 50.2625974388 E A' (1) + 182 219 1.8471165806 50.2625974584 E A'' (2) + 183 113 1.8611057730 50.6432627379 E A' (1) + 184 220 1.8611057736 50.6432627529 E A'' (2) + 185 221 1.8760659625 51.0503501879 A2 A'' (2) + 186 114 1.8763738224 51.0587274841 A1 A' (1) + 187 115 1.9131268264 52.0588275669 A1 A' (1) + 188 222 1.9427356538 52.8645247196 E A'' (2) + 189 116 1.9427356538 52.8645247197 E A' (1) + 190 117 1.9539422680 53.1694721955 E A' (1) + 191 223 1.9539422681 53.1694722001 E A'' (2) + 192 118 2.1005695456 57.1594032623 E A' (1) + 193 224 2.1005695474 57.1594033129 E A'' (2) + 194 119 2.1264602376 57.8639248108 A1 A' (1) + 195 120 2.1866259840 59.5011180034 A1 A' (1) + 196 121 2.2286837722 60.6455686033 E A' (1) + 197 225 2.2286837724 60.6455686068 E A'' (2) + 198 122 2.2851452435 62.1819633458 A1 A' (1) + 199 123 2.3612158555 64.2519499353 E A' (1) + 200 226 2.3612158556 64.2519499356 E A'' (2) + 201 124 2.4779598266 67.4287148904 A1 A' (1) + 202 227 2.6209317802 71.3191795364 A2 A'' (2) + 203 125 2.6849920995 73.0623494455 E A' (1) + 204 228 2.6849921000 73.0623494580 E A'' (2) + 205 126 2.7739219662 75.4822541430 E A' (1) + 206 229 2.7739219662 75.4822541445 E A'' (2) + 207 127 2.8631813074 77.9111243004 A1 A' (1) + 208 128 3.0018830713 81.6853911760 A1 A' (1) + 209 230 3.0861119938 83.9773766782 E A'' (2) + 210 129 3.0861119939 83.9773766810 E A' (1) + 211 130 3.1293873233 85.1549582622 A1 A' (1) + 212 131 3.2074640542 87.2795341207 A1 A' (1) + 213 231 3.5929021084 97.7678367905 A2 A'' (2) + 214 232 3.6012456128 97.9948750880 E A'' (2) + 215 132 3.6012456128 97.9948750883 E A' (1) + 216 133 3.6366251104 98.9576001616 E A' (1) + 217 233 3.6366251104 98.9576001624 E A'' (2) + 218 134 3.6383736171 99.0051794477 A1 A' (1) + 219 135 3.6490241557 99.2949953361 E A' (1) + 220 234 3.6490241558 99.2949953389 E A'' (2) + 221 136 3.6610183062 99.6213727632 E A' (1) + 222 235 3.6610183062 99.6213727635 E A'' (2) + 223 137 3.6725935834 99.9363520703 A1 A' (1) + 224 138 3.7504693906 102.0554605182 A1 A' (1) + 225 139 3.7585119418 102.2743094611 E A' (1) + 226 236 3.7585119418 102.2743094613 E A'' (2) + 227 140 3.7761163845 102.7533507003 E A' (1) + 228 237 3.7761163845 102.7533507019 E A'' (2) + 229 141 3.8032911518 103.4928137132 E A' (1) + 230 238 3.8032911518 103.4928137133 E A'' (2) + 231 239 3.8309472023 104.2453731061 A2 A'' (2) + 232 142 4.0789083646 110.9927393626 A1 A' (1) + 233 240 4.1294201850 112.3672358745 E A'' (2) + 234 143 4.1294201850 112.3672358748 E A' (1) + 235 144 4.1693282436 113.4531893571 A1 A' (1) + 236 145 4.2245313449 114.9553421102 A1 A' (1) + 237 146 4.2694687999 116.1781524294 E A' (1) + 238 241 4.2694688000 116.1781524300 E A'' (2) + 239 242 4.5106827259 122.7419170500 E A'' (2) + 240 147 4.5106827259 122.7419170500 E A' (1) + 241 148 4.6373237322 126.1879940261 A1 A' (1) + 242 243 4.6727389668 127.1516915547 A2 A'' (2) + 243 149 4.8352712232 131.5744190977 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 118.07/ 48.79 seconds. +--executable xvscf finished with status 0 in 48.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69325431 AO integrals were read. + 51785062 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48056707 AO integrals were read. + 38148941 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94248981 AO integrals were read. + 74914647 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5075083 1 114 2.1005695 1 + 2 -1.5054069 1 115 2.1264602 1 + 3 -1.5053314 1 116 2.1866260 1 + 4 -0.8443189 1 117 2.2286838 1 + 5 -0.8100868 1 118 2.2851452 1 + 6 -0.8059151 1 119 2.3612159 1 + 7 -0.7079766 1 120 2.4779598 1 + 8 -0.6599951 1 121 2.6849921 1 + 9 -0.6443993 1 122 2.7739220 1 + 10 -0.6397222 1 123 2.8631813 1 + 11 -0.6332846 1 124 3.0018831 1 + 12 -0.6187352 1 125 3.0861120 1 + 13 -0.6028058 1 126 3.1293873 1 + 14 -0.4962171 1 127 3.2074641 1 + 15 -0.3402377 1 128 3.6012456 1 + 16 -1.5054069 2 129 3.6366251 1 + 17 -0.8100868 2 130 3.6383736 1 + 18 -0.6599951 2 131 3.6490242 1 + 19 -0.6443993 2 132 3.6610183 1 + 20 -0.6346183 2 133 3.6725936 1 + 21 -0.6332846 2 134 3.7504694 1 + 22 -0.6187352 2 135 3.7585119 1 + 23 -0.4962171 2 136 3.7761164 1 + 24 -0.3402377 2 137 3.8032912 1 + 25 0.0084423 1 138 4.0789084 1 + 26 0.0270644 1 139 4.1294202 1 + 27 0.0307843 1 140 4.1693282 1 + 28 0.0372928 1 141 4.2245313 1 + 29 0.0817316 1 142 4.2694688 1 + 30 0.0818425 1 143 4.5106827 1 + 31 0.0859505 1 144 4.6373237 1 + 32 0.0940917 1 145 4.8352712 1 + 33 0.1099857 1 146 0.0307843 2 + 34 0.1175386 1 147 0.0817316 2 + 35 0.1224170 1 148 0.0859505 2 + 36 0.1374706 1 149 0.1099857 2 + 37 0.1407178 1 150 0.1175386 2 + 38 0.1435125 1 151 0.1278219 2 + 39 0.1447654 1 152 0.1407178 2 + 40 0.1551016 1 153 0.1435125 2 + 41 0.1742377 1 154 0.1524828 2 + 42 0.1821369 1 155 0.1551016 2 + 43 0.2089892 1 156 0.1742377 2 + 44 0.2323299 1 157 0.1821369 2 + 45 0.2375920 1 158 0.2323299 2 + 46 0.2520145 1 159 0.2545502 2 + 47 0.2545502 1 160 0.2998639 2 + 48 0.2717168 1 161 0.3221987 2 + 49 0.2998639 1 162 0.3563273 2 + 50 0.3054184 1 163 0.3601764 2 + 51 0.3221987 1 164 0.3798663 2 + 52 0.3290374 1 165 0.3853340 2 + 53 0.3414444 1 166 0.4529507 2 + 54 0.3601764 1 167 0.4883352 2 + 55 0.3795629 1 168 0.4955243 2 + 56 0.3798663 1 169 0.5141578 2 + 57 0.3853340 1 170 0.5523685 2 + 58 0.4176730 1 171 0.6026615 2 + 59 0.4529507 1 172 0.6135624 2 + 60 0.4604205 1 173 0.6673681 2 + 61 0.4883352 1 174 0.6799307 2 + 62 0.5129427 1 175 0.7294128 2 + 63 0.5141578 1 176 0.7492632 2 + 64 0.5523685 1 177 0.8350972 2 + 65 0.6026615 1 178 0.9128343 2 + 66 0.6087585 1 179 0.9417102 2 + 67 0.6135624 1 180 1.0098718 2 + 68 0.6472916 1 181 1.0236020 2 + 69 0.6673681 1 182 1.0780300 2 + 70 0.6768615 1 183 1.1260916 2 + 71 0.7294128 1 184 1.1622415 2 + 72 0.7408017 1 185 1.1846632 2 + 73 0.7492632 1 186 1.1953159 2 + 74 0.8021819 1 187 1.2031060 2 + 75 0.8350972 1 188 1.2496320 2 + 76 0.8934610 1 189 1.2841468 2 + 77 0.9069871 1 190 1.3172711 2 + 78 0.9128343 1 191 1.3481225 2 + 79 0.9417102 1 192 1.4303272 2 + 80 1.0098718 1 193 1.4473725 2 + 81 1.0161391 1 194 1.5258196 2 + 82 1.0454637 1 195 1.5559904 2 + 83 1.0780300 1 196 1.5754587 2 + 84 1.1304158 1 197 1.6536886 2 + 85 1.1622415 1 198 1.6623110 2 + 86 1.1842203 1 199 1.7083706 2 + 87 1.1846632 1 200 1.7275077 2 + 88 1.2031060 1 201 1.7680373 2 + 89 1.2496320 1 202 1.8471166 2 + 90 1.2715545 1 203 1.8611058 2 + 91 1.2841468 1 204 1.8760660 2 + 92 1.3172711 1 205 1.9427357 2 + 93 1.3481225 1 206 1.9539423 2 + 94 1.3484684 1 207 2.1005695 2 + 95 1.4227722 1 208 2.2286838 2 + 96 1.4303272 1 209 2.3612159 2 + 97 1.4473725 1 210 2.6209318 2 + 98 1.4753696 1 211 2.6849921 2 + 99 1.4849761 1 212 2.7739220 2 + 100 1.5258196 1 213 3.0861120 2 + 101 1.5754587 1 214 3.5929021 2 + 102 1.6410965 1 215 3.6012456 2 + 103 1.6620286 1 216 3.6366251 2 + 104 1.6623110 1 217 3.6490242 2 + 105 1.7083706 1 218 3.6610183 2 + 106 1.7275077 1 219 3.7585119 2 + 107 1.7680373 1 220 3.7761164 2 + 108 1.8471166 1 221 3.8032912 2 + 109 1.8611058 1 222 3.8309472 2 + 110 1.8763738 1 223 4.1294202 2 + 111 1.9131268 1 224 4.2694688 2 + 112 1.9427357 1 225 4.5106827 2 + 113 1.9539423 1 226 4.6727390 2 +------------------------------------------------------------------------ + -1.5075082915384468 -1.5054069086561952 -1.5053313835373747 -0.84431889617821698 -0.81008681988769393 -0.80591508866461603 -0.70797658366626570 -0.65999510067046074 -0.64439932320444016 -0.63972215015684708 -0.63328461752236065 -0.61873515375347066 -0.60280582529254600 -0.49621709703378813 -0.34023767823075507 -1.5054069086562527 -0.81008681988776043 -0.65999510067038936 -0.64439932320442173 -0.63461828973652024 -0.63328461752220644 -0.61873515375344801 -0.49621709703349587 -0.34023767823093126 8.4423410197177629E-003 2.7064385538554902E-002 3.0784271586415921E-002 3.7292808393203133E-002 8.1731580326145206E-002 8.1842546405500691E-002 8.5950489504043492E-002 9.4091738801653932E-002 0.10998573514333548 0.11753858324430914 0.12241700894842386 0.13747061190825174 0.14071779026694942 0.14351247124752697 0.14476540115119552 0.15510164500379758 0.17423771618507225 0.18213693852037027 0.20898919881101638 0.23232994442426089 0.23759203018538866 0.25201446393383231 0.25455024993185210 0.27171675281867574 0.29986393936588202 0.30541836599175703 0.32219867262258972 0.32903742325520585 0.34144443240928701 0.36017635860052888 0.37956291607534715 0.37986628571824910 0.38533399045122213 0.41767299100086169 0.45295072503648931 0.46042046833427941 0.48833520029677713 0.51294270318098611 0.51415775972176680 0.55236846519998184 0.60266149638457245 0.60875845973808562 0.61356244128056858 0.64729158699809908 0.66736806743232835 0.67686146966254357 0.72941283833612425 0.74080171018282825 0.74926323764830816 0.80218187308480116 0.83509723406544012 0.89346096360027094 0.90698705209385488 0.91283432133050535 0.94171022644303204 1.0098717593276680 1.0161390908335597 1.0454636884793795 1.0780299578267720 1.1304158348367952 1.1622414895467237 1.1842202662533123 1.1846631682334092 1.2031060213398685 1.2496320259082729 1.2715545395532240 1.2841468184396190 1.3172710953413003 1.3481224570229737 1.3484684173186468 1.4227721613596283 1.4303271596061742 1.4473725055476403 1.4753695579550989 1.4849761020306376 1.5258195677026942 1.5754587177569603 1.6410964708081923 1.6620285803628028 1.6623110372391905 1.7083705506306732 1.7275077183737095 1.7680372580295916 1.8471165798504208 1.8611057730309553 1.8763738224397415 1.9131268264331058 1.9427356537757234 1.9539422679802898 2.1005695455502646 2.1264602376226649 2.1866259840128222 2.2286837722232988 2.2851452435099318 2.3612158555430205 2.4779598265613596 2.6849920995016161 2.7739219661650516 2.8631813074386940 3.0018830713313576 3.0861119938886232 3.1293873233279879 3.2074640542045030 3.6012456128291066 3.6366251104146108 3.6383736171129590 3.6490241556822380 3.6610183061551989 3.6725935834017047 3.7504693906225826 3.7585119417745649 3.7761163844521741 3.8032911517922359 4.0789083646018209 4.1294201850394021 4.1693282436033376 4.2245313448546886 4.2694687999376670 4.5106827258926785 4.6373237321732086 4.8352712232083759 3.0784271585171687E-002 8.1731580299287857E-002 8.5950489504888108E-002 0.10998573514154049 0.11753858323261032 0.12782190076088920 0.14071779022183112 0.14351247125748876 0.15248279582546373 0.15510164499750506 0.17423771617094430 0.18213693841132900 0.23232994426942877 0.25455024990800945 0.29986393936767142 0.32219867258130996 0.35632727633252226 0.36017635861064073 0.37986628565244140 0.38533399040418909 0.45295072511058571 0.48833520020709842 0.49552427728643378 0.51415775965297539 0.55236846519453997 0.60266149639742472 0.61356244137218663 0.66736806737168852 0.67993066499936161 0.72941283834714166 0.74926323768141923 0.83509723441912342 0.91283432141001175 0.94171022643863334 1.0098717595224616 1.0236019669345071 1.0780299580751072 1.1260916301834629 1.1622414895510065 1.1846631682317965 1.1953158595667825 1.2031060215371623 1.2496320259092106 1.2841468186046370 1.3172710953084661 1.3481224570019932 1.4303271598938117 1.4473725056382627 1.5258195677354682 1.5559904455424844 1.5754587190605860 1.6536885941928905 1.6623110374173133 1.7083705509771987 1.7275077184926719 1.7680372580229842 1.8471165805697676 1.8611057735813086 1.8760659624501697 1.9427356537714013 1.9539422681495739 2.1005695474092687 2.2286837723524897 2.3612158555520568 2.6209317802059546 2.6849920999617112 2.7739219662195009 3.0861119937842179 3.5929021084041564 3.6012456128191719 3.6366251104465439 3.6490241557828851 3.6610183061661203 3.7585119417818547 3.7761163845087142 3.8032911517943786 3.8309472022692881 4.1294201850281969 4.2694687999567433 4.5106827258915940 4.6727389668355483 + @CHECKOUT-I, Total execution time (CPU/WALL): 779.29/ 171.88 seconds. +--executable xvtran finished with status 0 in 171.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306261 + PPPH 49807201 + PPHH 5892564 + PHPH 3088954 + PHHH 730795 + HHHH 22875 + + TOTAL 164848650 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243637501270 a.u. + E2(AA) = -0.284989473905 a.u. + E2(AB) = -1.272186215528 a.u. + E2(TOT) = -1.842165163337 a.u. + Total MP2 energy = -1715.085802664607 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.04661 [ 24 24 152 152]-0.04661 [ 24 15 152 37]-0.03411 +[ 15 24 37 152]-0.03411 [ 15 15 38 37]-0.02983 [ 15 15 37 38]-0.02983 +[ 24 24 153 152]-0.02983 [ 24 24 152 153]-0.02983 [ 24 24 152 150] 0.02854 +[ 24 24 150 152] 0.02854 [ 15 15 37 34] 0.02854 [ 15 15 34 37] 0.02854 +[ 15 23 37 149] 0.02773 [ 23 15 149 37] 0.02773 [ 24 14 152 33] 0.02773 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026405392. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 28.15/ 20.29 seconds. +--executable xintprc finished with status 0 in 20.47 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.842165163337 a.u. + The total correlation energy is -1.478648092431 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72904571E-01. + Largest element of DIIS residual : -0.72904571E-01. + The total correlation energy is -1.801874400048 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67852774E-01. + Largest element of DIIS residual : 0.17960003E-01. + The total correlation energy is -1.668840560407 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29072704E-01. + Largest element of DIIS residual : -0.13351413E-01. + The total correlation energy is -1.672637825761 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82930249E-02. + Largest element of DIIS residual : -0.59427517E-02. + The total correlation energy is -1.692329780827 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31528846E-02. + Largest element of DIIS residual : -0.29623601E-02. + The total correlation energy is -1.693495926441 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30379897E-02. + Largest element of DIIS residual : -0.22902974E-02. + The total correlation energy is -1.694431450307 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13022891E-02. + Largest element of DIIS residual : -0.67631668E-03. + The total correlation energy is -1.696318336897 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66328952E-03. + Largest element of DIIS residual : -0.41116837E-03. + The total correlation energy is -1.695862005693 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35888437E-03. + Largest element of DIIS residual : 0.27657189E-03. + The total correlation energy is -1.695721000905 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32601350E-03. + Largest element of DIIS residual : 0.97782929E-04. + The total correlation energy is -1.695943711265 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.79497702E-04. + Largest element of DIIS residual : 0.79136556E-04. + The total correlation energy is -1.695848176418 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52274202E-04. + Largest element of DIIS residual : 0.34109629E-04. + The total correlation energy is -1.695864788707 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26766369E-04. + Largest element of DIIS residual : 0.16377026E-04. + The total correlation energy is -1.695889577230 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15256924E-04. + Largest element of DIIS residual : 0.11966335E-04. + The total correlation energy is -1.695875102735 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12226783E-04. + Largest element of DIIS residual : 0.10006860E-04. + The total correlation energy is -1.695872279673 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10567613E-04. + Largest element of DIIS residual : -0.63644054E-05. + The total correlation energy is -1.695877585092 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.77790686E-05. + Largest element of DIIS residual : 0.78079036E-05. + The total correlation energy is -1.695869703401 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.30515104E-05. + Largest element of DIIS residual : -0.22830969E-05. + The total correlation energy is -1.695870291919 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.30738349E-05. + Largest element of DIIS residual : -0.18866342E-05. + The total correlation energy is -1.695870625271 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12309007E-05. + Largest element of DIIS residual : -0.12146613E-05. + The total correlation energy is -1.695868642564 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10468067E-05. + Largest element of DIIS residual : -0.76168373E-06. + The total correlation energy is -1.695868272831 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.68830110E-06. + Largest element of DIIS residual : -0.52563321E-06. + The total correlation energy is -1.695868397672 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36708289E-06. + Largest element of DIIS residual : 0.22162872E-06. + The total correlation energy is -1.695868022592 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.25753500E-06. + Largest element of DIIS residual : -0.30744973E-06. + The total correlation energy is -1.695868095374 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18046953E-06. + Largest element of DIIS residual : 0.58740357E-07. + The total correlation energy is -1.695868144105 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.55018662E-07. + Largest element of DIIS residual : -0.66261266E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695868113506 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08485 [ 14 33 ]-0.08485 [ 23 148 ] 0.07150 +[ 14 31 ] 0.07150 [ 13 48 ] 0.06456 [ 13 45 ]-0.05868 +[ 14 34 ] 0.05714 [ 23 150 ] 0.05714 [ 13 52 ]-0.05592 +[ 8 33 ]-0.05198 [ 18 149 ]-0.05198 [ 13 28 ] 0.05135 +[ 20 151 ] 0.04916 [ 13 25 ]-0.04901 [ 13 58 ]-0.04659 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3081783006. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.03398 [ 24 24 152 152]-0.03398 [ 20 20 151 151]-0.02698 +[ 14 14 33 33]-0.02623 [ 23 23 149 149]-0.02623 [ 19 19 151 151]-0.02393 +[ 9 9 151 151]-0.02393 [ 15 15 38 37]-0.02170 [ 15 15 37 38]-0.02170 +[ 24 24 153 152]-0.02170 [ 24 24 152 153]-0.02170 [ 24 24 152 150] 0.02102 +[ 24 24 150 152] 0.02102 [ 15 15 37 34] 0.02102 [ 15 15 34 37] 0.02102 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6930570114. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.842165163337 -1715.085802664607 DIIS + 1 -1.478648092431 -1714.722285593702 DIIS + 2 -1.801874400048 -1715.045511901319 DIIS + 3 -1.668840560407 -1714.912478061677 DIIS + 4 -1.672637825761 -1714.916275327032 DIIS + 5 -1.692329780827 -1714.935967282098 DIIS + 6 -1.693495926441 -1714.937133427711 DIIS + 7 -1.694431450307 -1714.938068951577 DIIS + 8 -1.696318336897 -1714.939955838167 DIIS + 9 -1.695862005693 -1714.939499506963 DIIS + 10 -1.695721000905 -1714.939358502176 DIIS + 11 -1.695943711265 -1714.939581212535 DIIS + 12 -1.695848176418 -1714.939485677688 DIIS + 13 -1.695864788707 -1714.939502289977 DIIS + 14 -1.695889577230 -1714.939527078500 DIIS + 15 -1.695875102735 -1714.939512604005 DIIS + 16 -1.695872279673 -1714.939509780943 DIIS + 17 -1.695877585092 -1714.939515086363 DIIS + 18 -1.695869703401 -1714.939507204671 DIIS + 19 -1.695870291919 -1714.939507793189 DIIS + 20 -1.695870625271 -1714.939508126541 DIIS + 21 -1.695868642564 -1714.939506143834 DIIS + 22 -1.695868272831 -1714.939505774101 DIIS + 23 -1.695868397672 -1714.939505898942 DIIS + 24 -1.695868022592 -1714.939505523863 DIIS + 25 -1.695868095374 -1714.939505596645 DIIS + 26 -1.695868113506 -1714.939505614776 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939505614776 + E(CCSD + T(CCSD)) = -1715.083090492679 + E(CCSD(T)) = -1715.048731113320 + @CHECKOUT-I, Total execution time (CPU/WALL): 128997.47/ 4180.15 seconds. +--executable xvcc finished with status 0 in 4180.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.48014589E-01. + Largest element of DIIS residual : 0.48014589E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46618830E-01. + Largest element of DIIS residual : -0.73033920E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53959790E-02. + Largest element of DIIS residual : 0.22477736E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12706245E-02. + Largest element of DIIS residual : -0.14857435E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71189503E-03. + Largest element of DIIS residual : 0.54315622E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45698118E-03. + Largest element of DIIS residual : -0.37753151E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17570332E-03. + Largest element of DIIS residual : -0.17641956E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10450569E-03. + Largest element of DIIS residual : 0.10237980E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75856982E-04. + Largest element of DIIS residual : 0.56202207E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32014197E-04. + Largest element of DIIS residual : 0.20776453E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24175333E-04. + Largest element of DIIS residual : 0.19044980E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91727738E-05. + Largest element of DIIS residual : 0.78981065E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.91459878E-05. + Largest element of DIIS residual : 0.43985695E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31038779E-05. + Largest element of DIIS residual : -0.26581271E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17391622E-05. + Largest element of DIIS residual : 0.15461507E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13130499E-05. + Largest element of DIIS residual : 0.95749991E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73254001E-06. + Largest element of DIIS residual : 0.54996189E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58986275E-06. + Largest element of DIIS residual : 0.45923712E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28235425E-06. + Largest element of DIIS residual : -0.25032369E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27875932E-06. + Largest element of DIIS residual : 0.16080294E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10281942E-06. + Largest element of DIIS residual : -0.90677815E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4829.29/ 261.53 seconds. +--executable xlambda finished with status 0 in 261.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.20 seconds. +--executable xprepfc2f finished with status 0 in 0.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243637501270314 0.0000000000D+00 + + + calling reload -8829650254310 -8829650254553 -8829650179621 -8829650120572 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000242 + E(SCF)= -1713.243637501270314 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3626933140 -7112.0404542248 A1 A' (1) + 2 2 -31.9333117934 -868.9495904415 A1 A' (1) + 3 3 -27.4191574036 -746.1132046151 A1 A' (1) + 4 4 -27.4091539149 -745.8409958466 E A' (1) + 5 150 -27.4091539149 -745.8409958466 E A'' (2) + 6 5 -20.6750281036 -562.5961165333 A1 A' (1) + 7 6 -20.6724154831 -562.5250235161 A' (1) + 8 151 -20.6724154831 -562.5250235161 A'' (2) + 9 7 -20.6724151338 -562.5250140088 A' (1) + 10 8 -11.4009574761 -310.2358250098 A1 A' (1) + 11 9 -11.4007662039 -310.2306202277 A' (1) + 12 10 -11.4007627796 -310.2305270486 A' (1) + 13 152 -11.4007627796 -310.2305270486 A'' (2) + 14 11 -4.1254378313 -112.2588705213 A1 A' (1) + 15 12 -2.7144524435 -73.8640061599 A1 A' (1) + 16 13 -2.7025039004 -73.5388697746 E A' (1) + 17 153 -2.7025039004 -73.5388697746 E A'' (2) + 18 14 -1.5075082915 -41.0213860997 A1 A' (1) + 19 154 -1.5054069087 -40.9642045645 E A'' (2) + 20 15 -1.5054069087 -40.9642045645 E A' (1) + 21 16 -1.5053313835 -40.9621494215 A1 A' (1) + 22 17 -0.8443188962 -22.9750851958 A1 A' (1) + 23 155 -0.8100868199 -22.0435830433 E A'' (2) + 24 18 -0.8100868199 -22.0435830433 E A' (1) + 25 19 -0.8059150887 -21.9300644655 A1 A' (1) + 26 20 -0.7079765837 -19.2650222564 A1 A' (1) + 27 21 -0.6599951007 -17.9593797265 E A' (1) + 28 156 -0.6599951007 -17.9593797265 E A'' (2) + 29 22 -0.6443993232 -17.5349970464 E A' (1) + 30 157 -0.6443993232 -17.5349970464 E A'' (2) + 31 23 -0.6397221502 -17.4077246974 A1 A' (1) + 32 158 -0.6346182897 -17.2688415947 A2 A'' (2) + 33 24 -0.6332846175 -17.2325505287 E A' (1) + 34 159 -0.6332846175 -17.2325505287 E A'' (2) + 35 25 -0.6187351538 -16.8366394918 E A' (1) + 36 160 -0.6187351538 -16.8366394918 E A'' (2) + 37 26 -0.6028058253 -16.4031804278 A1 A' (1) + 38 27 -0.4962170970 -13.5027536770 E A' (1) + 39 161 -0.4962170970 -13.5027536770 E A'' (2) + 40 162 -0.3402376782 -9.2583379095 E A'' (2) + 41 28 -0.3402376782 -9.2583379095 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084423410 0.2297277783 A1 A' (1) + 43 30 0.0270643855 0.7364593714 A1 A' (1) + 44 163 0.0307842716 0.8376826168 E A'' (2) + 45 31 0.0307842716 0.8376826168 E A' (1) + 46 32 0.0372928084 1.0147889073 A1 A' (1) + 47 164 0.0817315803 2.2240293674 E A'' (2) + 48 33 0.0817315803 2.2240293681 E A' (1) + 49 34 0.0818425464 2.2270489087 A1 A' (1) + 50 35 0.0859504895 2.3388317233 E A' (1) + 51 165 0.0859504895 2.3388317233 E A'' (2) + 52 36 0.0940917388 2.5603663793 A1 A' (1) + 53 166 0.1099857351 2.9928640075 E A'' (2) + 54 37 0.1099857351 2.9928640075 E A' (1) + 55 167 0.1175385832 3.1983874526 E A'' (2) + 56 38 0.1175385832 3.1983874530 E A' (1) + 57 39 0.1224170089 3.3311361652 A1 A' (1) + 58 168 0.1278219008 3.4782107485 A2 A'' (2) + 59 40 0.1374706119 3.7407655269 A1 A' (1) + 60 169 0.1407177902 3.8291257409 E A'' (2) + 61 41 0.1407177903 3.8291257422 E A' (1) + 62 42 0.1435124712 3.9051728778 E A' (1) + 63 170 0.1435124713 3.9051728781 E A'' (2) + 64 43 0.1447654012 3.9392668338 A1 A' (1) + 65 171 0.1524827958 4.1492678191 A2 A'' (2) + 66 172 0.1551016450 4.2205303280 E A'' (2) + 67 44 0.1551016450 4.2205303282 E A' (1) + 68 173 0.1742377162 4.7412492975 E A'' (2) + 69 45 0.1742377162 4.7412492979 E A' (1) + 70 174 0.1821369384 4.9561980624 E A'' (2) + 71 46 0.1821369385 4.9561980654 E A' (1) + 72 47 0.2089891988 5.6868852153 A1 A' (1) + 73 175 0.2323299443 6.3220191888 E A'' (2) + 74 48 0.2323299444 6.3220191930 E A' (1) + 75 49 0.2375920302 6.4652078262 A1 A' (1) + 76 50 0.2520144639 6.8576622004 A1 A' (1) + 77 176 0.2545502499 6.9266644448 E A'' (2) + 78 51 0.2545502499 6.9266644455 E A' (1) + 79 52 0.2717167528 7.3937887372 A1 A' (1) + 80 53 0.2998639394 8.1597126219 E A' (1) + 81 177 0.2998639394 8.1597126220 E A'' (2) + 82 54 0.3054183660 8.3108562544 A1 A' (1) + 83 178 0.3221986726 8.7674716106 E A'' (2) + 84 55 0.3221986726 8.7674716117 E A' (1) + 85 56 0.3290374233 8.9535634771 A1 A' (1) + 86 57 0.3414444324 9.2911753601 A1 A' (1) + 87 179 0.3563272763 9.6961581322 A2 A'' (2) + 88 58 0.3601763586 9.8008969855 E A' (1) + 89 180 0.3601763586 9.8008969858 E A'' (2) + 90 59 0.3795629161 10.3284320337 A1 A' (1) + 91 181 0.3798662857 10.3366871396 E A'' (2) + 92 60 0.3798662857 10.3366871414 E A' (1) + 93 182 0.3853339904 10.4854709499 E A'' (2) + 94 61 0.3853339905 10.4854709512 E A' (1) + 95 62 0.4176729910 11.3654598939 A1 A' (1) + 96 63 0.4529507250 12.3254158403 E A' (1) + 97 183 0.4529507251 12.3254158423 E A'' (2) + 98 64 0.4604204683 12.5286778891 A1 A' (1) + 99 184 0.4883352002 13.2882763606 E A'' (2) + 100 65 0.4883352003 13.2882763630 E A' (1) + 101 185 0.4955242773 13.4839010932 A2 A'' (2) + 102 66 0.5129427032 13.9578805585 A1 A' (1) + 103 186 0.5141577597 13.9909439260 E A'' (2) + 104 67 0.5141577597 13.9909439279 E A' (1) + 105 187 0.5523684652 15.0307100845 E A'' (2) + 106 68 0.5523684652 15.0307100846 E A' (1) + 107 69 0.6026614964 16.3992530385 E A' (1) + 108 188 0.6026614964 16.3992530389 E A'' (2) + 109 70 0.6087584597 16.5651598459 A1 A' (1) + 110 71 0.6135624413 16.6958828295 E A' (1) + 111 189 0.6135624414 16.6958828320 E A'' (2) + 112 72 0.6472915870 17.6136995454 A1 A' (1) + 113 190 0.6673680674 18.1600083502 E A'' (2) + 114 73 0.6673680674 18.1600083518 E A' (1) + 115 74 0.6768614697 18.4183369597 A1 A' (1) + 116 191 0.6799306650 18.5018540107 A2 A'' (2) + 117 75 0.7294128383 19.8483324008 E A' (1) + 118 192 0.7294128383 19.8483324011 E A'' (2) + 119 76 0.7408017102 20.1582393592 A1 A' (1) + 120 77 0.7492632376 20.3884892272 E A' (1) + 121 193 0.7492632377 20.3884892281 E A'' (2) + 122 78 0.8021818731 21.8284785050 A1 A' (1) + 123 79 0.8350972341 22.7241510124 E A' (1) + 124 194 0.8350972344 22.7241510221 E A'' (2) + 125 80 0.8934609636 24.3123088335 A1 A' (1) + 126 81 0.9069870521 24.6803724134 A1 A' (1) + 127 82 0.9128343213 24.8394846984 E A' (1) + 128 195 0.9128343214 24.8394847006 E A'' (2) + 129 196 0.9417102264 25.6252380233 E A'' (2) + 130 83 0.9417102264 25.6252380234 E A' (1) + 131 84 1.0098717593 27.4800076279 E A' (1) + 132 197 1.0098717595 27.4800076332 E A'' (2) + 133 85 1.0161390908 27.6505503884 A1 A' (1) + 134 198 1.0236019669 27.8536255712 A2 A'' (2) + 135 86 1.0454636885 28.4485132580 A1 A' (1) + 136 87 1.0780299578 29.3346864991 E A' (1) + 137 199 1.0780299581 29.3346865059 E A'' (2) + 138 200 1.1260916302 30.6425110925 A2 A'' (2) + 139 88 1.1304158348 30.7601786832 A1 A' (1) + 140 89 1.1622414895 31.6261987754 E A' (1) + 141 201 1.1622414896 31.6261987756 E A'' (2) + 142 90 1.1842202663 32.2242716951 A1 A' (1) + 143 202 1.1846631682 32.2363236706 E A'' (2) + 144 91 1.1846631682 32.2363236707 E A' (1) + 145 203 1.1953158596 32.5261981388 A2 A'' (2) + 146 92 1.2031060213 32.7381792175 E A' (1) + 147 204 1.2031060215 32.7381792229 E A'' (2) + 148 93 1.2496320259 34.0042161659 E A' (1) + 149 205 1.2496320259 34.0042161659 E A'' (2) + 150 94 1.2715545396 34.6007580898 A1 A' (1) + 151 95 1.2841468184 34.9434114185 E A' (1) + 152 206 1.2841468186 34.9434114229 E A'' (2) + 153 207 1.3172710953 35.8447688162 E A'' (2) + 154 96 1.3172710953 35.8447688171 E A' (1) + 155 208 1.3481224570 36.6842770476 E A'' (2) + 156 97 1.3481224570 36.6842770482 E A' (1) + 157 98 1.3484684173 36.6936911064 A1 A' (1) + 158 99 1.4227721614 38.7155987736 A1 A' (1) + 159 100 1.4303271596 38.9211807275 E A' (1) + 160 209 1.4303271599 38.9211807353 E A'' (2) + 161 101 1.4473725055 39.3850081711 E A' (1) + 162 210 1.4473725056 39.3850081735 E A'' (2) + 163 102 1.4753695580 40.1468466982 A1 A' (1) + 164 103 1.4849761020 40.4082540522 A1 A' (1) + 165 104 1.5258195677 41.5196612560 E A' (1) + 166 211 1.5258195677 41.5196612569 E A'' (2) + 167 212 1.5559904455 42.3406525804 A2 A'' (2) + 168 105 1.5754587178 42.8704111998 E A' (1) + 169 213 1.5754587191 42.8704112352 E A'' (2) + 170 106 1.6410964708 44.6565052635 A1 A' (1) + 171 214 1.6536885942 44.9991543608 A2 A'' (2) + 172 107 1.6620285804 45.2260969220 A1 A' (1) + 173 108 1.6623110372 45.2337829644 E A' (1) + 174 215 1.6623110374 45.2337829692 E A'' (2) + 175 109 1.7083705506 46.4871260425 E A' (1) + 176 216 1.7083705510 46.4871260519 E A'' (2) + 177 110 1.7275077184 47.0078748511 E A' (1) + 178 217 1.7275077185 47.0078748544 E A'' (2) + 179 218 1.7680372580 48.1107396935 E A'' (2) + 180 111 1.7680372580 48.1107396937 E A' (1) + 181 112 1.8471165799 50.2625974388 E A' (1) + 182 219 1.8471165806 50.2625974584 E A'' (2) + 183 113 1.8611057730 50.6432627379 E A' (1) + 184 220 1.8611057736 50.6432627529 E A'' (2) + 185 221 1.8760659625 51.0503501879 A2 A'' (2) + 186 114 1.8763738224 51.0587274841 A1 A' (1) + 187 115 1.9131268264 52.0588275669 A1 A' (1) + 188 222 1.9427356538 52.8645247196 E A'' (2) + 189 116 1.9427356538 52.8645247197 E A' (1) + 190 117 1.9539422680 53.1694721955 E A' (1) + 191 223 1.9539422681 53.1694722001 E A'' (2) + 192 118 2.1005695456 57.1594032623 E A' (1) + 193 224 2.1005695474 57.1594033129 E A'' (2) + 194 119 2.1264602376 57.8639248108 A1 A' (1) + 195 120 2.1866259840 59.5011180034 A1 A' (1) + 196 121 2.2286837722 60.6455686033 E A' (1) + 197 225 2.2286837724 60.6455686068 E A'' (2) + 198 122 2.2851452435 62.1819633458 A1 A' (1) + 199 123 2.3612158555 64.2519499353 E A' (1) + 200 226 2.3612158556 64.2519499356 E A'' (2) + 201 124 2.4779598266 67.4287148904 A1 A' (1) + 202 227 2.6209317802 71.3191795364 A2 A'' (2) + 203 125 2.6849920995 73.0623494455 E A' (1) + 204 228 2.6849921000 73.0623494580 E A'' (2) + 205 126 2.7739219662 75.4822541430 E A' (1) + 206 229 2.7739219662 75.4822541445 E A'' (2) + 207 127 2.8631813074 77.9111243004 A1 A' (1) + 208 128 3.0018830713 81.6853911760 A1 A' (1) + 209 230 3.0861119938 83.9773766782 E A'' (2) + 210 129 3.0861119939 83.9773766810 E A' (1) + 211 130 3.1293873233 85.1549582622 A1 A' (1) + 212 131 3.2074640542 87.2795341207 A1 A' (1) + 213 231 3.5929021084 97.7678367905 A2 A'' (2) + 214 232 3.6012456128 97.9948750880 E A'' (2) + 215 132 3.6012456128 97.9948750883 E A' (1) + 216 133 3.6366251104 98.9576001616 E A' (1) + 217 233 3.6366251104 98.9576001624 E A'' (2) + 218 134 3.6383736171 99.0051794477 A1 A' (1) + 219 135 3.6490241557 99.2949953361 E A' (1) + 220 234 3.6490241558 99.2949953389 E A'' (2) + 221 136 3.6610183062 99.6213727632 E A' (1) + 222 235 3.6610183062 99.6213727635 E A'' (2) + 223 137 3.6725935834 99.9363520703 A1 A' (1) + 224 138 3.7504693906 102.0554605182 A1 A' (1) + 225 139 3.7585119418 102.2743094611 E A' (1) + 226 236 3.7585119418 102.2743094613 E A'' (2) + 227 140 3.7761163845 102.7533507003 E A' (1) + 228 237 3.7761163845 102.7533507019 E A'' (2) + 229 141 3.8032911518 103.4928137132 E A' (1) + 230 238 3.8032911518 103.4928137133 E A'' (2) + 231 239 3.8309472023 104.2453731061 A2 A'' (2) + 232 142 4.0789083646 110.9927393626 A1 A' (1) + 233 240 4.1294201850 112.3672358745 E A'' (2) + 234 143 4.1294201850 112.3672358748 E A' (1) + 235 144 4.1693282436 113.4531893571 A1 A' (1) + 236 145 4.2245313449 114.9553421102 A1 A' (1) + 237 146 4.2694687999 116.1781524294 E A' (1) + 238 241 4.2694688000 116.1781524300 E A'' (2) + 239 242 4.5106827259 122.7419170500 E A'' (2) + 240 147 4.5106827259 122.7419170500 E A' (1) + 241 148 4.6373237322 126.1879940261 A1 A' (1) + 242 243 4.6727389668 127.1516915547 A2 A'' (2) + 243 149 4.8352712232 131.5744190977 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 13.95/ 3.91 seconds. +--executable xvscf finished with status 0 in 3.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69325431 AO integrals were read. + 72408594 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48056707 AO integrals were read. + 49892845 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94248981 AO integrals were read. + 98083827 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3626933 1 123 1.7275077 1 + 2 -31.9333118 1 124 1.7680373 1 + 3 -27.4191574 1 125 1.8471166 1 + 4 -27.4091539 1 126 1.8611058 1 + 5 -20.6750281 1 127 1.8763738 1 + 6 -20.6724155 1 128 1.9131268 1 + 7 -20.6724151 1 129 1.9427357 1 + 8 -11.4009575 1 130 1.9539423 1 + 9 -11.4007662 1 131 2.1005695 1 + 10 -11.4007628 1 132 2.1264602 1 + 11 -4.1254378 1 133 2.1866260 1 + 12 -2.7144524 1 134 2.2286838 1 + 13 -2.7025039 1 135 2.2851452 1 + 14 -1.5075083 1 136 2.3612159 1 + 15 -1.5054069 1 137 2.4779598 1 + 16 -1.5053314 1 138 2.6849921 1 + 17 -0.8443189 1 139 2.7739220 1 + 18 -0.8100868 1 140 2.8631813 1 + 19 -0.8059151 1 141 3.0018831 1 + 20 -0.7079766 1 142 3.0861120 1 + 21 -0.6599951 1 143 3.1293873 1 + 22 -0.6443993 1 144 3.2074641 1 + 23 -0.6397222 1 145 3.6012456 1 + 24 -0.6332846 1 146 3.6366251 1 + 25 -0.6187352 1 147 3.6383736 1 + 26 -0.6028058 1 148 3.6490242 1 + 27 -0.4962171 1 149 3.6610183 1 + 28 -0.3402377 1 150 3.6725936 1 + 29 -27.4091539 2 151 3.7504694 1 + 30 -20.6724155 2 152 3.7585119 1 + 31 -11.4007628 2 153 3.7761164 1 + 32 -2.7025039 2 154 3.8032912 1 + 33 -1.5054069 2 155 4.0789084 1 + 34 -0.8100868 2 156 4.1294202 1 + 35 -0.6599951 2 157 4.1693282 1 + 36 -0.6443993 2 158 4.2245313 1 + 37 -0.6346183 2 159 4.2694688 1 + 38 -0.6332846 2 160 4.5106827 1 + 39 -0.6187352 2 161 4.6373237 1 + 40 -0.4962171 2 162 4.8352712 1 + 41 -0.3402377 2 163 0.0307843 2 + 42 0.0084423 1 164 0.0817316 2 + 43 0.0270644 1 165 0.0859505 2 + 44 0.0307843 1 166 0.1099857 2 + 45 0.0372928 1 167 0.1175386 2 + 46 0.0817316 1 168 0.1278219 2 + 47 0.0818425 1 169 0.1407178 2 + 48 0.0859505 1 170 0.1435125 2 + 49 0.0940917 1 171 0.1524828 2 + 50 0.1099857 1 172 0.1551016 2 + 51 0.1175386 1 173 0.1742377 2 + 52 0.1224170 1 174 0.1821369 2 + 53 0.1374706 1 175 0.2323299 2 + 54 0.1407178 1 176 0.2545502 2 + 55 0.1435125 1 177 0.2998639 2 + 56 0.1447654 1 178 0.3221987 2 + 57 0.1551016 1 179 0.3563273 2 + 58 0.1742377 1 180 0.3601764 2 + 59 0.1821369 1 181 0.3798663 2 + 60 0.2089892 1 182 0.3853340 2 + 61 0.2323299 1 183 0.4529507 2 + 62 0.2375920 1 184 0.4883352 2 + 63 0.2520145 1 185 0.4955243 2 + 64 0.2545502 1 186 0.5141578 2 + 65 0.2717168 1 187 0.5523685 2 + 66 0.2998639 1 188 0.6026615 2 + 67 0.3054184 1 189 0.6135624 2 + 68 0.3221987 1 190 0.6673681 2 + 69 0.3290374 1 191 0.6799307 2 + 70 0.3414444 1 192 0.7294128 2 + 71 0.3601764 1 193 0.7492632 2 + 72 0.3795629 1 194 0.8350972 2 + 73 0.3798663 1 195 0.9128343 2 + 74 0.3853340 1 196 0.9417102 2 + 75 0.4176730 1 197 1.0098718 2 + 76 0.4529507 1 198 1.0236020 2 + 77 0.4604205 1 199 1.0780300 2 + 78 0.4883352 1 200 1.1260916 2 + 79 0.5129427 1 201 1.1622415 2 + 80 0.5141578 1 202 1.1846632 2 + 81 0.5523685 1 203 1.1953159 2 + 82 0.6026615 1 204 1.2031060 2 + 83 0.6087585 1 205 1.2496320 2 + 84 0.6135624 1 206 1.2841468 2 + 85 0.6472916 1 207 1.3172711 2 + 86 0.6673681 1 208 1.3481225 2 + 87 0.6768615 1 209 1.4303272 2 + 88 0.7294128 1 210 1.4473725 2 + 89 0.7408017 1 211 1.5258196 2 + 90 0.7492632 1 212 1.5559904 2 + 91 0.8021819 1 213 1.5754587 2 + 92 0.8350972 1 214 1.6536886 2 + 93 0.8934610 1 215 1.6623110 2 + 94 0.9069871 1 216 1.7083706 2 + 95 0.9128343 1 217 1.7275077 2 + 96 0.9417102 1 218 1.7680373 2 + 97 1.0098718 1 219 1.8471166 2 + 98 1.0161391 1 220 1.8611058 2 + 99 1.0454637 1 221 1.8760660 2 + 100 1.0780300 1 222 1.9427357 2 + 101 1.1304158 1 223 1.9539423 2 + 102 1.1622415 1 224 2.1005695 2 + 103 1.1842203 1 225 2.2286838 2 + 104 1.1846632 1 226 2.3612159 2 + 105 1.2031060 1 227 2.6209318 2 + 106 1.2496320 1 228 2.6849921 2 + 107 1.2715545 1 229 2.7739220 2 + 108 1.2841468 1 230 3.0861120 2 + 109 1.3172711 1 231 3.5929021 2 + 110 1.3481225 1 232 3.6012456 2 + 111 1.3484684 1 233 3.6366251 2 + 112 1.4227722 1 234 3.6490242 2 + 113 1.4303272 1 235 3.6610183 2 + 114 1.4473725 1 236 3.7585119 2 + 115 1.4753696 1 237 3.7761164 2 + 116 1.4849761 1 238 3.8032912 2 + 117 1.5258196 1 239 3.8309472 2 + 118 1.5754587 1 240 4.1294202 2 + 119 1.6410965 1 241 4.2694688 2 + 120 1.6620286 1 242 4.5106827 2 + 121 1.6623110 1 243 4.6727390 2 + 122 1.7083706 1 +------------------------------------------------------------------------ + -261.36269331403378 -31.933311793383613 -27.419157403628212 -27.409153914851068 -20.675028103616985 -20.672415483149809 -20.672415133763174 -11.400957476120904 -11.400766203886675 -11.400762779617581 -4.1254378313349376 -2.7144524434533746 -2.7025039004301776 -1.5075082915384468 -1.5054069086561952 -1.5053313835373747 -0.84431889617821698 -0.81008681988769393 -0.80591508866461603 -0.70797658366626570 -0.65999510067046074 -0.64439932320444016 -0.63972215015684708 -0.63328461752236065 -0.61873515375347066 -0.60280582529254600 -0.49621709703378813 -0.34023767823075507 -27.409153914850695 -20.672415483149749 -11.400762779616908 -2.7025039004293712 -1.5054069086562527 -0.81008681988776043 -0.65999510067038936 -0.64439932320442173 -0.63461828973652024 -0.63328461752220644 -0.61873515375344801 -0.49621709703349587 -0.34023767823093126 8.4423410197177629E-003 2.7064385538554902E-002 3.0784271586415921E-002 3.7292808393203133E-002 8.1731580326145206E-002 8.1842546405500691E-002 8.5950489504043492E-002 9.4091738801653932E-002 0.10998573514333548 0.11753858324430914 0.12241700894842386 0.13747061190825174 0.14071779026694942 0.14351247124752697 0.14476540115119552 0.15510164500379758 0.17423771618507225 0.18213693852037027 0.20898919881101638 0.23232994442426089 0.23759203018538866 0.25201446393383231 0.25455024993185210 0.27171675281867574 0.29986393936588202 0.30541836599175703 0.32219867262258972 0.32903742325520585 0.34144443240928701 0.36017635860052888 0.37956291607534715 0.37986628571824910 0.38533399045122213 0.41767299100086169 0.45295072503648931 0.46042046833427941 0.48833520029677713 0.51294270318098611 0.51415775972176680 0.55236846519998184 0.60266149638457245 0.60875845973808562 0.61356244128056858 0.64729158699809908 0.66736806743232835 0.67686146966254357 0.72941283833612425 0.74080171018282825 0.74926323764830816 0.80218187308480116 0.83509723406544012 0.89346096360027094 0.90698705209385488 0.91283432133050535 0.94171022644303204 1.0098717593276680 1.0161390908335597 1.0454636884793795 1.0780299578267720 1.1304158348367952 1.1622414895467237 1.1842202662533123 1.1846631682334092 1.2031060213398685 1.2496320259082729 1.2715545395532240 1.2841468184396190 1.3172710953413003 1.3481224570229737 1.3484684173186468 1.4227721613596283 1.4303271596061742 1.4473725055476403 1.4753695579550989 1.4849761020306376 1.5258195677026942 1.5754587177569603 1.6410964708081923 1.6620285803628028 1.6623110372391905 1.7083705506306732 1.7275077183737095 1.7680372580295916 1.8471165798504208 1.8611057730309553 1.8763738224397415 1.9131268264331058 1.9427356537757234 1.9539422679802898 2.1005695455502646 2.1264602376226649 2.1866259840128222 2.2286837722232988 2.2851452435099318 2.3612158555430205 2.4779598265613596 2.6849920995016161 2.7739219661650516 2.8631813074386940 3.0018830713313576 3.0861119938886232 3.1293873233279879 3.2074640542045030 3.6012456128291066 3.6366251104146108 3.6383736171129590 3.6490241556822380 3.6610183061551989 3.6725935834017047 3.7504693906225826 3.7585119417745649 3.7761163844521741 3.8032911517922359 4.0789083646018209 4.1294201850394021 4.1693282436033376 4.2245313448546886 4.2694687999376670 4.5106827258926785 4.6373237321732086 4.8352712232083759 3.0784271585171687E-002 8.1731580299287857E-002 8.5950489504888108E-002 0.10998573514154049 0.11753858323261032 0.12782190076088920 0.14071779022183112 0.14351247125748876 0.15248279582546373 0.15510164499750506 0.17423771617094430 0.18213693841132900 0.23232994426942877 0.25455024990800945 0.29986393936767142 0.32219867258130996 0.35632727633252226 0.36017635861064073 0.37986628565244140 0.38533399040418909 0.45295072511058571 0.48833520020709842 0.49552427728643378 0.51415775965297539 0.55236846519453997 0.60266149639742472 0.61356244137218663 0.66736806737168852 0.67993066499936161 0.72941283834714166 0.74926323768141923 0.83509723441912342 0.91283432141001175 0.94171022643863334 1.0098717595224616 1.0236019669345071 1.0780299580751072 1.1260916301834629 1.1622414895510065 1.1846631682317965 1.1953158595667825 1.2031060215371623 1.2496320259092106 1.2841468186046370 1.3172710953084661 1.3481224570019932 1.4303271598938117 1.4473725056382627 1.5258195677354682 1.5559904455424844 1.5754587190605860 1.6536885941928905 1.6623110374173133 1.7083705509771987 1.7275077184926719 1.7680372580229842 1.8471165805697676 1.8611057735813086 1.8760659624501697 1.9427356537714013 1.9539422681495739 2.1005695474092687 2.2286837723524897 2.3612158555520568 2.6209317802059546 2.6849920999617112 2.7739219662195009 3.0861119937842179 3.5929021084041564 3.6012456128191719 3.6366251104465439 3.6490241557828851 3.6610183061661203 3.7585119417818547 3.7761163845087142 3.8032911517943786 3.8309472022692881 4.1294201850281969 4.2694687999567433 4.5106827258915940 4.6727389668355483 + @CHECKOUT-I, Total execution time (CPU/WALL): 897.06/ 191.31 seconds. +--executable xvtran finished with status 0 in 191.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306261 + PPPH 85170147 + PPHH 17237920 + PHPH 8882689 + PHHH 3599553 + HHHH 188696 + + TOTAL 220385266 + @CHECKOUT-I, Total execution time (CPU/WALL): 31.14/ 27.38 seconds. +--executable xintprc finished with status 0 in 27.61 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.76/ 6.85 seconds. +--executable xfillfc finished with status 0 in 6.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96260 1.96260 1.96259 + 1.96126 1.95089 1.93935 1.93935 1.93847 1.93847 1.93636 1.93555 + 1.93555 1.93117 1.92991 1.92991 1.91391 1.90343 1.90343 1.87244 + 1.87244 0.12268 0.12268 0.10356 0.10356 0.08820 0.08006 0.07079 + 0.06823 0.06823 0.02825 0.02670 0.02670 0.02440 0.02380 0.02380 + 0.02135 0.01809 0.01809 0.01308 0.01300 0.01300 0.01255 0.01240 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00894 + 0.00876 0.00876 0.00842 0.00834 0.00834 0.00769 0.00769 0.00765 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00518 0.00518 0.00472 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00319 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00232 0.00232 + 0.00210 0.00210 0.00209 0.00205 0.00205 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00103 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1005.05/ 142.53 seconds. +--executable xdens finished with status 0 in 142.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.16/ 41.44 seconds. +--executable xanti finished with status 0 in 41.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 965.34/ 31.97 seconds. +--executable xbcktrn finished with status 0 in 32.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3459336610 + FE#1 y 0.0000000001 + C #2 x 1.3531175606 + C #2 y -0.0000000000 + C #3 x 0.1198939701 + C #3 y 1.4866788766 + C #3 z -2.5750033487 + C #4 x 0.0599469850 + C #4 y -1.4866788766 + O #5 x -1.7041071600 + O #5 y 0.0000000000 + O #6 x -0.1165233446 + O #6 y -1.7185789563 + O #6 z 2.9766660691 + O #7 x -0.0582616723 + O #7 y 1.7185789563 + + + FE#1 0.3459336610 0.0000000001 0.0000000000 + C #2 1.3531175606 -0.0000000000 0.0000000000 + C #3 1 0.0599469851 0.7433394383 -1.2875016744 + C #3 2 0.0599469851 0.7433394383 1.2875016744 + C #4 0.0599469850 -1.4866788766 0.0000000000 + O #5 -1.7041071600 0.0000000000 0.0000000000 + O #6 1 -0.0582616723 -0.8592894782 1.4883330346 + O #6 2 -0.0582616723 -0.8592894782 -1.4883330346 + O #7 -0.0582616723 1.7185789563 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.7509371842 + FE#1 y -0.0000000068 + C #2 x 0.2364862076 + C #2 y 0.0000000042 + C #3 x -9.8389202466 + C #3 y -0.9037067112 + C #3 z 1.5652659267 + C #4 x -4.9194601198 + C #4 y 0.9037067138 + O #5 x 58.3149353325 + O #5 y -0.0000000006 + O #6 x -2.6947359928 + O #6 y 55.3397551120 + O #6 z -95.8512675279 + O #7 x -1.3473679968 + O #7 y -55.3397551115 + + + FE#1 -39.7509371842 -0.0000000068 0.0000000000 + C #2 0.2364862076 0.0000000042 0.0000000000 + C #3 1 -4.9194601233 -0.4518533556 0.7826329633 + C #3 2 -4.9194601233 -0.4518533556 -0.7826329633 + C #4 -4.9194601198 0.9037067138 0.0000000000 + O #5 58.3149353325 -0.0000000006 0.0000000000 + O #6 1 -1.3473679964 27.6698775560 -47.9256337640 + O #6 2 -1.3473679964 27.6698775560 47.9256337640 + O #7 -1.3473679968 -55.3397551115 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1346643598 + FE#1 y 0.0000000001 + C #2 x 1.0385565246 + C #2 y -0.0000000002 + C #3 x -0.0056299183 + C #3 y 1.0029445871 + C #3 z -1.7371509815 + C #4 x -0.0028149593 + C #4 y -1.0029445871 + O #5 x -0.8067443916 + O #5 y 0.0000000000 + O #6 x -0.0591352638 + O #6 y -0.8012156911 + O #6 z 1.3877462847 + O #7 x -0.0295676319 + O #7 y 0.8012156911 + + + FE#1 -0.1346643598 0.0000000001 0.0000000000 + C #2 1.0385565246 -0.0000000002 0.0000000000 + C #3 1 -0.0028149591 0.5014722936 -0.8685754907 + C #3 2 -0.0028149591 0.5014722936 0.8685754907 + C #4 -0.0028149593 -1.0029445871 0.0000000000 + O #5 -0.8067443916 0.0000000000 0.0000000000 + O #6 1 -0.0295676319 -0.4006078456 0.6938731423 + O #6 2 -0.0295676319 -0.4006078456 -0.6938731423 + O #7 -0.0295676319 0.8012156911 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.02290113 -5.14170270 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.08 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.4223682936 + FE#1 y 0.0000000066 + C #2 x 6.4646807539 + C #2 y -0.0000000040 + C #3 x 4.4904638577 + C #3 y 5.8705651406 + C #3 z -10.1681170811 + C #4 x 2.2452319255 + C #4 y -5.8705651433 + O #5 x -34.0952037150 + O #5 y 0.0000000006 + O #6 x 0.9816392559 + O #6 y -32.1604284999 + O #6 z 55.7034961508 + O #7 x 0.4908196283 + O #7 y 32.1604284995 + + + FE#1 19.4223682936 0.0000000066 0.0000000000 + C #2 6.4646807539 -0.0000000040 0.0000000000 + C #3 1 2.2452319289 2.9352825703 -5.0840585406 + C #3 2 2.2452319289 2.9352825703 5.0840585406 + C #4 2.2452319255 -5.8705651433 0.0000000000 + O #5 -34.0952037150 0.0000000006 0.0000000000 + O #6 1 0.4908196279 -16.0802142500 27.8517480754 + O #6 2 0.4908196279 -16.0802142500 -27.8517480754 + O #7 0.4908196283 32.1604284995 0.0000000000 + + + Evaluation of 2e integral derivatives required 2080.61 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0000327379 + FE#1 y 0.0000000000 + C #2 x 0.0000884355 + C #2 y -0.0000000000 + C #3 x 0.0001077396 + C #3 y 0.0004719111 + C #3 z -0.0008173740 + C #4 x 0.0000538698 + C #4 y -0.0004719111 + O #5 x -0.0001942747 + O #5 y -0.0000000000 + O #6 x -0.0000153549 + O #6 y -0.0003677373 + O #6 z 0.0006369397 + O #7 x -0.0000076774 + O #7 y 0.0003677373 + + + FE#1 -0.0000327379 0.0000000000 0.0000000000 + C #2 0.0000884355 -0.0000000000 0.0000000000 + C #3 1 0.0000538698 0.0002359556 -0.0004086870 + C #3 2 0.0000538698 0.0002359556 0.0004086870 + C #4 0.0000538698 -0.0004719111 0.0000000000 + O #5 -0.0001942747 -0.0000000000 0.0000000000 + O #6 1 -0.0000076774 -0.0001838686 0.0003184698 + O #6 2 -0.0000076774 -0.0001838686 -0.0003184698 + O #7 -0.0000076774 0.0003677373 0.0000000000 + + + Molecular gradient norm 0.136E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.55046173 -1.39913440 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2082.66/ 177.38 seconds. +--executable xvdint finished with status 0 in 177.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000032737899745 0.000000000002025 0.000000000000000 + 0.000088435529947 -0.000000000000132 0.000000000000000 + 0.000053869801347 0.000235955559948 -0.000408687018140 + 0.000053869801347 0.000235955559948 0.000408687018140 + 0.000053869801879 -0.000471911121294 0.000000000000000 + -0.000194274686081 -0.000000000000004 0.000000000000000 + -0.000007677449500 -0.000183868647143 0.000318469838157 + -0.000007677449500 -0.000183868647143 -0.000318469838157 + -0.000007677449710 0.000367737293548 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .55871E-04. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.320291744288206 0.000088435529948 + [rFeCE] 3.482538192167571 0.000470620779121 + [aCAxC] 1.592657760665017 -0.000167613068987 + [rFeCE] 3.482538192167571 0.000470620779121 + [aCAxC] 1.592657760665017 -0.000167613068987 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.482538192167571 0.000470620779121 + [aCAxC] 1.592657760665017 -0.000167613068987 + [dnC ] -2.094395102393196 -0.000000000001449 + [rFeOA] 5.518990303275210 -0.000194274686080 + [aCAxC] 1.592657760665017 -0.000167613068987 + [d0 ] 0.000000000000000 -0.000000000000001 + [rFeOE] 5.673725735743405 -0.000367729793471 + [aCAxO] 1.571751396408688 0.000045552418997 + [d0 ] 0.000000000000000 -0.000000000000001 + [rFeOE] 5.673725735743405 -0.000367729793471 + [aCAxO] 1.571751396408688 0.000045552418997 + [d0 ] -0.000000000000000 -0.000000000000001 + [rFeOE] 5.673725735743405 -0.000367729793471 + [aCAxO] 1.571751396408688 0.000045552418997 + [d0 ] 0.000000000000000 -0.000000000000001 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.274025 -0.378148 0.101022 -0.617834 -0.075630 + rFeCE -0.378148 1.489169 -0.279669 -0.089137 -0.952824 + aCAxC 0.101022 -0.279669 0.985081 -0.088438 0.265652 + rFeOA -0.617834 -0.089137 -0.088438 1.185376 -0.351688 + rFeOE -0.075630 -0.952824 0.265652 -0.351688 1.379037 + aCAxO -0.058082 0.258856 -0.654460 0.004398 -0.215002 + + aCAxO + rFeCA -0.058082 + rFeCE 0.258856 + aCAxC -0.654460 + rFeOA 0.004398 + rFeOE -0.215002 + aCAxO 0.558569 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.103383 0.439072 0.512120 0.022064 0.683963 + rFeCE 0.089783 0.517409 -0.456436 0.260517 0.224436 + aCAxC 0.564424 -0.138197 -0.076897 0.747101 -0.077206 + rFeOA 0.147384 0.451571 0.553531 0.051052 -0.646365 + rFeOE 0.127107 0.530573 -0.465788 -0.306646 -0.220942 + aCAxO 0.790442 -0.187034 0.011464 -0.526162 0.096229 + + 6 + rFeCA 0.256845 + rFeCE -0.630597 + aCAxC 0.303798 + rFeOA -0.218109 + rFeOE 0.585261 + aCAxO -0.232341 + The eigenvalues of the Hessian matrix: + 0.07930 0.09454 0.99558 1.23638 1.73867 2.72679 + Gradients along Hessian eigenvectors: + -0.00015 0.00007 -0.00011 0.00011 0.00054 -0.00094 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00119. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000884355 -0.0000940493 1.7570227160 1.7569286666 + rFeCE 0.0004706208 -0.0001683247 1.8428798383 1.8427115136 + aCAxC -0.0001676131 0.0357954939 91.2525678949 91.2883633888 + rFeOA -0.0001942747 0.0000807810 2.9205238813 2.9206046623 + rFeOE -0.0003677298 0.0000366133 3.0024063455 3.0024429588 + aCAxO 0.0000455524 0.0530770504 90.0547214580 90.1077985084 +-------------------------------------------------------------------------- + Minimum force: 0.000045552 / RMS force: 0.000268465 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303881353 0.0396703590 0.0396703590 + Rotational constants (in MHz): + 911.0135054045 1189.2876099006 1189.2876099006 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74316783 0.00000000 -0.00000000 + C 6 2.57694618 0.00000000 -0.00000000 + C 6 -0.82146307 1.74066989 -3.01492869 + C 6 -0.82146307 -3.48133979 0.00000000 + C 6 -0.82146307 1.74066989 3.01492869 + O 8 4.77597512 0.00000000 -0.00000000 + O 8 -0.75384273 2.83689244 -4.91364184 + O 8 -0.75384273 -5.67378488 0.00000000 + O 8 -0.75384273 2.83689244 4.91364184 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75693 0.00000 + C [ 3] 1.84271 2.57448 0.00000 + C [ 4] 1.84271 2.57448 3.19086 0.00000 + C [ 5] 1.84271 2.57448 3.19086 3.19086 0.00000 + O [ 6] 2.92060 1.16368 3.48820 3.48820 3.48820 + O [ 7] 3.00244 3.48157 1.16074 4.23568 4.23568 + O [ 8] 3.00244 3.48157 4.23568 1.16074 4.23568 + O [ 9] 3.00244 3.48157 4.23568 4.23568 1.16074 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19256 0.00000 + O [ 8] 4.19256 5.20037 0.00000 + O [ 9] 4.19256 5.20037 5.20037 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303881353 0.0396703590 0.0396703590 + Rotational constants (in MHz): + 911.0135054045 1189.2876099006 1189.2876099006 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.49/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.743167834310860 0.000000000000000 -0.000000000000001 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 580.1210005881 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.48/ 0.10 SECONDS. + @TWOEL-I, 69336907 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94269709 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48064553 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211671169. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1386.42/ 61.67 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1387.64/ 61.83 seconds. +--executable xvmol finished with status 0 in 61.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.14/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.242398019450320 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.242955046237512 0.1705263873D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243233978191711 0.1065058961D-02 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243373593317301 0.8531969397D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.243443544673028 0.6919110165D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.243478541330660 0.3674326502D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.243496058839810 0.2201829632D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.243504825894888 0.1239547724D-03 + current occupation vector + 28 13 + 28 13 + 8 -1713.243513602198163 0.6332178015D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.243513602194525 0.2475737415D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.243513602310031 0.7200992752D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.243513602265011 0.2746248742D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.243513602255916 0.1243928940D-05 + current occupation vector + 28 13 + 28 13 + 13 -1713.243513602299117 0.7826811322D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.243513602267740 0.4512698190D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.243513602230905 0.3243255707D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.243513602246367 0.1829999026D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.243513602263192 0.1450621825D-06 + current occupation vector + 28 13 + 28 13 + 18 -1713.243513602285020 0.2696610857D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.243513602305029 0.3237598353D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.243513602259554 0.2544432054D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.243513602257735 0.1464073002D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.243513602277289 0.1832135443D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.243513602267740 0.6676540210D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.243513602241819 0.1001781480D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.243513602287294 0.1050480014D-07 + current occupation vector + 28 13 + 28 13 + 26 -1713.243513602288658 0.5491067379D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243513602267285 0.6046845913D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.243513602262283 0.2139200483D-08 + current occupation vector + 28 13 + 28 13 + 29 -1713.243513602298208 0.1343743117D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000384 + E(SCF)= -1713.243513602281837 0.7594701534D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3628020121 -7112.0434120490 A1 A' (1) + 2 2 -31.9334395197 -868.9530660515 A1 A' (1) + 3 3 -27.4192810709 -746.1165697713 A1 A' (1) + 4 150 -27.4092796590 -745.8444175190 E A'' (2) + 5 4 -27.4092796590 -745.8444175189 E A' (1) + 6 5 -20.6750308024 -562.5961899705 A1 A' (1) + 7 151 -20.6724447061 -562.5258187132 A'' (2) + 8 6 -20.6724447061 -562.5258187132 A' (1) + 9 7 -20.6724443575 -562.5258092267 A' (1) + 10 8 -11.4010247293 -310.2376550610 A1 A' (1) + 11 9 -11.4008484919 -310.2328593984 A' (1) + 12 152 -11.4008450755 -310.2327664332 A'' (2) + 13 10 -11.4008450755 -310.2327664331 A' (1) + 14 11 -4.1255638537 -112.2622997639 A1 A' (1) + 15 12 -2.7145713384 -73.8672414558 A1 A' (1) + 16 153 -2.7026283887 -73.5422572731 E A'' (2) + 17 13 -2.7026283887 -73.5422572731 E A' (1) + 18 14 -1.5073865151 -41.0180723944 A1 A' (1) + 19 154 -1.5053055988 -40.9614477830 E A'' (2) + 20 15 -1.5053055988 -40.9614477830 E A' (1) + 21 16 -1.5052291929 -40.9593686720 A1 A' (1) + 22 17 -0.8443318437 -22.9754375145 A1 A' (1) + 23 155 -0.8101055370 -22.0440923610 E A'' (2) + 24 18 -0.8101055370 -22.0440923610 E A' (1) + 25 19 -0.8059341242 -21.9305824485 A1 A' (1) + 26 20 -0.7079502760 -19.2643063893 A1 A' (1) + 27 156 -0.6599188794 -17.9573056415 E A'' (2) + 28 21 -0.6599188794 -17.9573056415 E A' (1) + 29 22 -0.6443697826 -17.5341932065 E A' (1) + 30 157 -0.6443697826 -17.5341932065 E A'' (2) + 31 23 -0.6397129853 -17.4074753077 A1 A' (1) + 32 158 -0.6345709299 -17.2675528671 A2 A'' (2) + 33 159 -0.6333113763 -17.2332786732 E A'' (2) + 34 24 -0.6333113763 -17.2332786732 E A' (1) + 35 160 -0.6187146983 -16.8360828716 E A'' (2) 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3.1981031519 E A'' (2) + 57 39 0.1223938930 3.3305071470 A1 A' (1) + 58 168 0.1277242235 3.4755528138 A2 A'' (2) + 59 40 0.1374755576 3.7409001050 A1 A' (1) + 60 169 0.1407028788 3.8287199800 E A'' (2) + 61 41 0.1407028788 3.8287199801 E A' (1) + 62 170 0.1434969486 3.9047504849 E A'' (2) + 63 42 0.1434969486 3.9047504851 E A' (1) + 64 43 0.1447627859 3.9391956692 A1 A' (1) + 65 171 0.1524906445 4.1494813916 A2 A'' (2) + 66 44 0.1550803111 4.2199498031 E A' (1) + 67 172 0.1550803111 4.2199498032 E A'' (2) + 68 45 0.1740987429 4.7374676430 E A' (1) + 69 173 0.1740987429 4.7374676430 E A'' (2) + 70 174 0.1821515271 4.9565950406 E A'' (2) + 71 46 0.1821515271 4.9565950407 E A' (1) + 72 47 0.2090093452 5.6874334269 A1 A' (1) + 73 175 0.2322679187 6.3203313885 E A'' (2) + 74 48 0.2322679188 6.3203313895 E A' (1) + 75 49 0.2375422559 6.4638533982 A1 A' (1) + 76 50 0.2520314731 6.8581250424 A1 A' (1) + 77 51 0.2545328990 6.9261923035 E A' (1) + 78 176 0.2545328991 6.9261923044 E A'' (2) + 79 52 0.2716611602 7.3922759859 A1 A' (1) + 80 177 0.2999315902 8.1615534956 E A'' (2) + 81 53 0.2999315902 8.1615534958 E A' (1) + 82 54 0.3053929978 8.3101659506 A1 A' (1) + 83 178 0.3221648672 8.7665517202 E A'' (2) + 84 55 0.3221648672 8.7665517202 E A' (1) + 85 56 0.3289717552 8.9517765586 A1 A' (1) + 86 57 0.3414701380 9.2918748436 A1 A' (1) + 87 179 0.3563810135 9.6976203937 A2 A'' (2) + 88 58 0.3601876151 9.8012032903 E A' (1) + 89 180 0.3601876151 9.8012032906 E A'' (2) + 90 59 0.3796352202 10.3303995287 A1 A' (1) + 91 181 0.3798072092 10.3350795871 E A'' (2) + 92 60 0.3798072092 10.3350795874 E A' (1) + 93 182 0.3853895781 10.4869835691 E A'' (2) + 94 61 0.3853895782 10.4869835694 E A' (1) + 95 62 0.4176204281 11.3640295853 A1 A' (1) + 96 183 0.4529901458 12.3264885335 E A'' (2) + 97 63 0.4529901459 12.3264885359 E A' (1) + 98 64 0.4604486369 12.5294443950 A1 A' (1) + 99 184 0.4883786058 13.2894574875 E A'' (2) + 100 65 0.4883786058 13.2894574881 E A' (1) + 101 185 0.4955048162 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194 0.8351764898 22.7263076705 E A'' (2) + 124 79 0.8351764900 22.7263076759 E A' (1) + 125 80 0.8933593624 24.3095441244 A1 A' (1) + 126 81 0.9068085678 24.6755156090 A1 A' (1) + 127 195 0.9130025403 24.8440621699 E A'' (2) + 128 82 0.9130025403 24.8440621705 E A' (1) + 129 83 0.9414349451 25.6177472379 E A' (1) + 130 196 0.9414349451 25.6177472380 E A'' (2) + 131 197 1.0098497046 27.4794074881 E A'' (2) + 132 84 1.0098497048 27.4794074929 E A' (1) + 133 85 1.0161936611 27.6520353219 A1 A' (1) + 134 198 1.0237319461 27.8571624847 A2 A'' (2) + 135 86 1.0454465760 28.4480476031 A1 A' (1) + 136 199 1.0779399570 29.3322374532 E A'' (2) + 137 87 1.0779399572 29.3322374568 E A' (1) + 138 200 1.1260327961 30.6409101364 A2 A'' (2) + 139 88 1.1305796027 30.7646350333 A1 A' (1) + 140 89 1.1621787045 31.6244903081 E A' (1) + 141 201 1.1621787045 31.6244903085 E A'' (2) + 142 90 1.1843387150 32.2274948491 A1 A' (1) + 143 202 1.1846087595 32.2348431337 E A'' (2) + 144 91 1.1846087595 32.2348431337 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1.5254863795 41.5105947430 E A' (1) + 167 212 1.5559399521 42.3392785842 A2 A'' (2) + 168 213 1.5755386795 42.8725870698 E A'' (2) + 169 105 1.5755386801 42.8725870861 E A' (1) + 170 106 1.6412501047 44.6606858548 A1 A' (1) + 171 214 1.6536266650 44.9974691828 A2 A'' (2) + 172 107 1.6621881731 45.2304396613 A1 A' (1) + 173 215 1.6623248405 45.2341585692 E A'' (2) + 174 108 1.6623248405 45.2341585703 E A' (1) + 175 216 1.7084804365 46.4901161903 E A'' (2) + 176 109 1.7084804367 46.4901161939 E A' (1) + 177 217 1.7272346605 47.0004445688 E A'' (2) + 178 110 1.7272346606 47.0004445709 E A' (1) + 179 218 1.7679674274 48.1088395065 E A'' (2) + 180 111 1.7679674274 48.1088395066 E A' (1) + 181 219 1.8470963521 50.2620470146 E A'' (2) + 182 112 1.8470963525 50.2620470240 E A' (1) + 183 220 1.8608215020 50.6355273311 E A'' (2) + 184 113 1.8608215022 50.6355273359 E A' (1) + 185 221 1.8760343741 51.0494906253 A2 A'' (2) + 186 114 1.8761433515 51.0524560512 A1 A' (1) + 187 115 1.9130714362 52.0573203223 A1 A' (1) + 188 222 1.9429725253 52.8709703228 E A'' (2) + 189 116 1.9429725253 52.8709703229 E A' (1) + 190 223 1.9537393064 53.1639493296 E A'' (2) + 191 117 1.9537393065 53.1639493329 E A' (1) + 192 224 2.1004627343 57.1564967802 E A'' (2) + 193 118 2.1004627350 57.1564968006 E A' (1) + 194 119 2.1263218594 57.8601593472 A1 A' (1) + 195 120 2.1862835866 59.4918008954 A1 A' (1) + 196 225 2.2286100791 60.6435633127 E A'' (2) + 197 121 2.2286100792 60.6435633140 E A' (1) + 198 122 2.2852256878 62.1841523468 A1 A' (1) + 199 226 2.3611651595 64.2505704262 E A'' (2) + 200 123 2.3611651595 64.2505704266 E A' (1) + 201 124 2.4775393504 67.4172731528 A1 A' (1) + 202 227 2.6209554146 71.3198226598 A2 A'' (2) + 203 228 2.6848086637 73.0573579034 E A'' (2) + 204 125 2.6848086640 73.0573579119 E A' (1) + 205 229 2.7740583842 75.4859662677 E A'' (2) + 206 126 2.7740583843 75.4859662684 E A' (1) + 207 127 2.8632929064 77.9141610618 A1 A' (1) + 208 128 3.0020117195 81.6888918705 A1 A' (1) + 209 230 3.0861514009 83.9784490008 E A'' (2) + 210 129 3.0861514009 83.9784490016 E A' (1) + 211 130 3.1292848456 85.1521697015 A1 A' (1) + 212 131 3.2071369113 87.2706321087 A1 A' (1) + 213 231 3.5928786831 97.7671993565 A2 A'' (2) + 214 232 3.6011556727 97.9924276935 E A'' (2) + 215 132 3.6011556727 97.9924276936 E A' (1) + 216 233 3.6365303867 98.9550225973 E A'' (2) + 217 133 3.6365303867 98.9550225978 E A' (1) + 218 134 3.6384131463 99.0062550913 A1 A' (1) + 219 234 3.6488485179 99.2902159885 E A'' (2) + 220 135 3.6488485179 99.2902159894 E A' (1) + 221 235 3.6611405360 99.6246988072 E A'' (2) + 222 136 3.6611405360 99.6246988074 E A' (1) + 223 137 3.6725009479 99.9338313311 A1 A' (1) + 224 138 3.7504028072 102.0536486924 A1 A' (1) + 225 236 3.7584788954 102.2734102231 E A'' (2) + 226 139 3.7584788954 102.2734102232 E A' (1) + 227 237 3.7759789726 102.7496115328 E A'' (2) + 228 140 3.7759789726 102.7496115339 E A' (1) + 229 238 3.8031891516 103.4900381481 E A'' (2) + 230 141 3.8031891516 103.4900381481 E A' (1) + 231 239 3.8308858607 104.2437039167 A2 A'' (2) + 232 142 4.0788547104 110.9912793580 A1 A' (1) + 233 240 4.1293001347 112.3639691393 E A'' (2) + 234 143 4.1293001347 112.3639691397 E A' (1) + 235 144 4.1691065987 113.4471580914 A1 A' (1) + 236 145 4.2246664599 114.9590187784 A1 A' (1) + 237 241 4.2694753527 116.1783307385 E A'' (2) + 238 146 4.2694753527 116.1783307386 E A' (1) + 239 242 4.5107604407 122.7440317785 E A'' (2) + 240 147 4.5107604408 122.7440317795 E A' (1) + 241 148 4.6374896730 126.1925095047 A1 A' (1) + 242 243 4.6725086453 127.1454241869 A2 A'' (2) + 243 149 4.8350251553 131.5677232507 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 120.54/ 54.30 seconds. +--executable xvscf finished with status 0 in 54.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69336907 AO integrals were read. + 51785082 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48064553 AO integrals were read. + 38148955 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94269709 AO integrals were read. + 74914730 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5073865 1 114 2.1004627 1 + 2 -1.5053056 1 115 2.1263219 1 + 3 -1.5052292 1 116 2.1862836 1 + 4 -0.8443318 1 117 2.2286101 1 + 5 -0.8101055 1 118 2.2852257 1 + 6 -0.8059341 1 119 2.3611652 1 + 7 -0.7079503 1 120 2.4775394 1 + 8 -0.6599189 1 121 2.6848087 1 + 9 -0.6443698 1 122 2.7740584 1 + 10 -0.6397130 1 123 2.8632929 1 + 11 -0.6333114 1 124 3.0020117 1 + 12 -0.6187147 1 125 3.0861514 1 + 13 -0.6028709 1 126 3.1292848 1 + 14 -0.4963212 1 127 3.2071369 1 + 15 -0.3403171 1 128 3.6011557 1 + 16 -1.5053056 2 129 3.6365304 1 + 17 -0.8101055 2 130 3.6384131 1 + 18 -0.6599189 2 131 3.6488485 1 + 19 -0.6443698 2 132 3.6611405 1 + 20 -0.6345709 2 133 3.6725009 1 + 21 -0.6333114 2 134 3.7504028 1 + 22 -0.6187147 2 135 3.7584789 1 + 23 -0.4963212 2 136 3.7759790 1 + 24 -0.3403171 2 137 3.8031892 1 + 25 0.0084178 1 138 4.0788547 1 + 26 0.0270361 1 139 4.1293001 1 + 27 0.0307851 1 140 4.1691066 1 + 28 0.0372425 1 141 4.2246665 1 + 29 0.0817291 1 142 4.2694754 1 + 30 0.0818403 1 143 4.5107604 1 + 31 0.0859449 1 144 4.6374897 1 + 32 0.0940481 1 145 4.8350252 1 + 33 0.1099532 1 146 0.0307851 2 + 34 0.1175281 1 147 0.0817291 2 + 35 0.1223939 1 148 0.0859449 2 + 36 0.1374756 1 149 0.1099532 2 + 37 0.1407029 1 150 0.1175281 2 + 38 0.1434969 1 151 0.1277242 2 + 39 0.1447628 1 152 0.1407029 2 + 40 0.1550803 1 153 0.1434969 2 + 41 0.1740987 1 154 0.1524906 2 + 42 0.1821515 1 155 0.1550803 2 + 43 0.2090093 1 156 0.1740987 2 + 44 0.2322679 1 157 0.1821515 2 + 45 0.2375423 1 158 0.2322679 2 + 46 0.2520315 1 159 0.2545329 2 + 47 0.2545329 1 160 0.2999316 2 + 48 0.2716612 1 161 0.3221649 2 + 49 0.2999316 1 162 0.3563810 2 + 50 0.3053930 1 163 0.3601876 2 + 51 0.3221649 1 164 0.3798072 2 + 52 0.3289718 1 165 0.3853896 2 + 53 0.3414701 1 166 0.4529901 2 + 54 0.3601876 1 167 0.4883786 2 + 55 0.3796352 1 168 0.4955048 2 + 56 0.3798072 1 169 0.5139720 2 + 57 0.3853896 1 170 0.5523726 2 + 58 0.4176204 1 171 0.6025874 2 + 59 0.4529901 1 172 0.6134867 2 + 60 0.4604486 1 173 0.6674219 2 + 61 0.4883786 1 174 0.6798919 2 + 62 0.5130013 1 175 0.7294347 2 + 63 0.5139720 1 176 0.7491255 2 + 64 0.5523726 1 177 0.8351765 2 + 65 0.6025874 1 178 0.9130025 2 + 66 0.6088880 1 179 0.9414349 2 + 67 0.6134867 1 180 1.0098497 2 + 68 0.6473040 1 181 1.0237319 2 + 69 0.6674219 1 182 1.0779400 2 + 70 0.6766115 1 183 1.1260328 2 + 71 0.7294347 1 184 1.1621787 2 + 72 0.7407403 1 185 1.1846088 2 + 73 0.7491255 1 186 1.1952880 2 + 74 0.8019668 1 187 1.2030908 2 + 75 0.8351765 1 188 1.2496796 2 + 76 0.8933594 1 189 1.2840926 2 + 77 0.9068086 1 190 1.3172667 2 + 78 0.9130025 1 191 1.3480701 2 + 79 0.9414349 1 192 1.4302432 2 + 80 1.0098497 1 193 1.4474820 2 + 81 1.0161937 1 194 1.5254864 2 + 82 1.0454466 1 195 1.5559400 2 + 83 1.0779400 1 196 1.5755387 2 + 84 1.1305796 1 197 1.6536267 2 + 85 1.1621787 1 198 1.6623248 2 + 86 1.1843387 1 199 1.7084804 2 + 87 1.1846088 1 200 1.7272347 2 + 88 1.2030908 1 201 1.7679674 2 + 89 1.2496796 1 202 1.8470964 2 + 90 1.2713482 1 203 1.8608215 2 + 91 1.2840926 1 204 1.8760344 2 + 92 1.3172667 1 205 1.9429725 2 + 93 1.3480701 1 206 1.9537393 2 + 94 1.3483362 1 207 2.1004627 2 + 95 1.4230110 1 208 2.2286101 2 + 96 1.4302432 1 209 2.3611652 2 + 97 1.4474820 1 210 2.6209554 2 + 98 1.4754684 1 211 2.6848087 2 + 99 1.4850809 1 212 2.7740584 2 + 100 1.5254864 1 213 3.0861514 2 + 101 1.5755387 1 214 3.5928787 2 + 102 1.6412501 1 215 3.6011557 2 + 103 1.6621882 1 216 3.6365304 2 + 104 1.6623248 1 217 3.6488485 2 + 105 1.7084804 1 218 3.6611405 2 + 106 1.7272347 1 219 3.7584789 2 + 107 1.7679674 1 220 3.7759790 2 + 108 1.8470964 1 221 3.8031892 2 + 109 1.8608215 1 222 3.8308859 2 + 110 1.8761434 1 223 4.1293001 2 + 111 1.9130714 1 224 4.2694754 2 + 112 1.9429725 1 225 4.5107604 2 + 113 1.9537393 1 226 4.6725086 2 +------------------------------------------------------------------------ + -1.5073865151023642 -1.5053055987953472 -1.5052291928661807 -0.84433184365273939 -0.81010553697187015 -0.80593412418957133 -0.70795027603491933 -0.65991887944568040 -0.64436978262774125 -0.63971298525545151 -0.63331137633931323 -0.61871469833575599 -0.60287094562378407 -0.49632117622669347 -0.34031712624790439 -1.5053055987956112 -0.81010553697190391 -0.65991887944575056 -0.64436978262773892 -0.63457092986637853 -0.63331137633946033 -0.61871469833582504 -0.49632117622666633 -0.34031712624754112 8.4178010478307124E-003 2.7036143453842771E-002 3.0785098374375396E-002 3.7242537784389310E-002 8.1729057400652644E-002 8.1840288391683280E-002 8.5944889252785803E-002 9.4048065560211946E-002 0.10995322771168363 0.11752813536609545 0.12239389295586009 0.13747555756558744 0.14070287878443202 0.14349694860113163 0.14476278590156927 0.15508031109753642 0.17409874291704186 0.18215152709542559 0.20900934521737391 0.23226791878035699 0.23754225587024266 0.25203147306290302 0.25453289903195075 0.27166116023100106 0.29993159023942906 0.30539299779187451 0.32216486723134491 0.32897175520411620 0.34147013795648606 0.36018761509634400 0.37963522018947665 0.37980720919064642 0.38538957815166031 0.41762042812341710 0.45299014587649872 0.46044863691250365 0.48837860584694842 0.51300127506070525 0.51397196910804566 0.55237256652473921 0.60258744583928092 0.60888800528582554 0.61348670865348365 0.64730402430770029 0.66742191630839565 0.67661154691004455 0.72943467179542643 0.74074029196539148 0.74912554297057210 0.80196683280895475 0.83517648999245464 0.89335936240520974 0.90680856780777430 0.91300254034664019 0.94143494512404968 1.0098497047709254 1.0161936611377473 1.0454465759745646 1.0779399571716797 1.1305796026994606 1.1621787045227325 1.1843387149899889 1.1846087594983978 1.2030907574487590 1.2496796082335715 1.2713481896799170 1.2840925578682081 1.3172666922818521 1.3480701402055808 1.3483362334489910 1.4230110124589310 1.4302431889077716 1.4474819808876249 1.4754683653597862 1.4850809382836132 1.5254863794612297 1.5755386801132252 1.6412501047196006 1.6621881731051182 1.6623248405048383 1.7084804366804318 1.7272346605817093 1.7679674274332902 1.8470963524774324 1.8608215022199817 1.8761433515046282 1.9130714362091104 1.9429725253475605 1.9537393065028343 2.1004627350403866 2.1263218593746407 2.1862835865738757 2.2286100791922725 2.2852256878184773 2.3611651595263998 2.4775393504159711 2.6848086640041848 2.7740583842721542 2.8632929063731094 3.0020117194972182 3.0861514009471822 3.1292848456035447 3.2071369112644339 3.6011556727261205 3.6365303866826699 3.6384131462914011 3.6488485179093901 3.6611405360369305 3.6725009479359354 3.7504028072469748 3.7584788953873023 3.7759789726046549 3.8031891516423952 4.0788547104146424 4.1293001347243088 4.1691065986523066 4.2246664599344692 4.2694753526789109 4.5107604407767168 4.6374896729688411 4.8350251553446526 3.0785098374134703E-002 8.1729057402692901E-002 8.5944889256428389E-002 0.10995322771272599 0.11752813537334525 0.12772422345040735 0.14070287878168969 0.14349694859154680 0.15249064446878430 0.15508031110108950 0.17409874291865315 0.18215152709154528 0.23226791874424760 0.25453289906487908 0.29993159023367022 0.32216486723028809 0.35638101345837447 0.36018761510793046 0.37980720918082311 0.38538957813986469 0.45299014578927627 0.48837860582789910 0.49550481619615239 0.51397196903859688 0.55237256649693478 0.60258744583776247 0.61348670858879939 0.66742191630656567 0.67989189162585772 0.72943467180064359 0.74912554296711886 0.83517648979646042 0.91300254032293915 0.94143494512781156 1.0098497045928181 1.0237319461182937 1.0779399570415495 1.1260327961283194 1.1621787045388936 1.1846087594977108 1.1952879560782732 1.2030907573554921 1.2496796082315422 1.2840925578032834 1.3172666922981329 1.3480701402277449 1.4302431887085743 1.4474819808309125 1.5254863794486180 1.5559399521067501 1.5755386795155786 1.6536266650366782 1.6623248404636961 1.7084804365464583 1.7272346605044786 1.7679674274282446 1.8470963521330064 1.8608215020438132 1.8760343741045182 1.9429725253443109 1.9537393063822921 2.1004627342908591 2.2286100791458430 2.3611651595104481 2.6209554145579301 2.6848086636933384 2.7740583842441580 3.0861514009164552 3.5928786831369135 3.6011556727199499 3.6365303866645626 3.6488485178773460 3.6611405360319385 3.7584788953853137 3.7759789725646655 3.8031891516421226 3.8308858606849405 4.1293001347098341 4.2694753526750713 4.5107604407381681 4.6725086452942417 + @CHECKOUT-I, Total execution time (CPU/WALL): 763.12/ 169.33 seconds. +--executable xvtran finished with status 0 in 169.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306310 + PPPH 49807254 + PPHH 5892573 + PHPH 3088961 + PHHH 730795 + HHHH 22874 + + TOTAL 164848767 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243513602282 a.u. + E2(AA) = -0.285013509126 a.u. + E2(AB) = -1.272281649461 a.u. + E2(TOT) = -1.842308667713 a.u. + Total MP2 energy = -1715.085822269994 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.04711 [ 15 15 37 37]-0.04711 [ 24 15 152 37]-0.03449 +[ 15 24 37 152]-0.03449 [ 15 15 38 37]-0.02957 [ 15 15 37 38]-0.02957 +[ 24 24 153 152]-0.02957 [ 24 24 152 153]-0.02957 [ 24 24 152 150] 0.02878 +[ 24 24 150 152] 0.02878 [ 15 15 37 34] 0.02878 [ 15 15 34 37] 0.02878 +[ 14 24 33 152] 0.02789 [ 24 14 152 33] 0.02789 [ 23 15 149 37] 0.02789 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026843138. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 34.20/ 24.44 seconds. +--executable xintprc finished with status 0 in 24.71 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.842308667713 a.u. + The total correlation energy is -1.478730296913 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72901213E-01. + Largest element of DIIS residual : -0.72901213E-01. + The total correlation energy is -1.801980424725 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67814642E-01. + Largest element of DIIS residual : 0.17961994E-01. + The total correlation energy is -1.668939005845 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29071911E-01. + Largest element of DIIS residual : -0.13358002E-01. + The total correlation energy is -1.672744143277 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82837612E-02. + Largest element of DIIS residual : -0.59469024E-02. + The total correlation energy is -1.692432405291 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31542865E-02. + Largest element of DIIS residual : -0.29640133E-02. + The total correlation energy is -1.693598317970 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30408766E-02. + Largest element of DIIS residual : -0.22933556E-02. + The total correlation energy is -1.694533891049 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13015483E-02. + Largest element of DIIS residual : -0.67647449E-03. + The total correlation energy is -1.696421037683 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66440231E-03. + Largest element of DIIS residual : -0.41000026E-03. + The total correlation energy is -1.695963850564 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35757283E-03. + Largest element of DIIS residual : 0.27595862E-03. + The total correlation energy is -1.695823543660 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32523926E-03. + Largest element of DIIS residual : 0.97796184E-04. + The total correlation energy is -1.696045919850 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.79460563E-04. + Largest element of DIIS residual : 0.79093213E-04. + The total correlation energy is -1.695950323164 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52261072E-04. + Largest element of DIIS residual : 0.34118538E-04. + The total correlation energy is -1.695967061653 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26723147E-04. + Largest element of DIIS residual : 0.16304944E-04. + The total correlation energy is -1.695991882360 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15204457E-04. + Largest element of DIIS residual : 0.11913680E-04. + The total correlation energy is -1.695977379312 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12208954E-04. + Largest element of DIIS residual : 0.99724772E-05. + The total correlation energy is -1.695974609354 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10559903E-04. + Largest element of DIIS residual : -0.63570380E-05. + The total correlation energy is -1.695979906818 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.77700069E-05. + Largest element of DIIS residual : 0.77760080E-05. + The total correlation energy is -1.695972043147 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.30583348E-05. + Largest element of DIIS residual : -0.22798211E-05. + The total correlation energy is -1.695972637584 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.30647989E-05. + Largest element of DIIS residual : -0.18845904E-05. + The total correlation energy is -1.695972976224 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12279377E-05. + Largest element of DIIS residual : -0.12133020E-05. + The total correlation energy is -1.695970992500 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10458850E-05. + Largest element of DIIS residual : -0.76142507E-06. + The total correlation energy is -1.695970624876 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.68690772E-06. + Largest element of DIIS residual : -0.52558468E-06. + The total correlation energy is -1.695970749317 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36545376E-06. + Largest element of DIIS residual : 0.22080529E-06. + The total correlation energy is -1.695970373404 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.25712385E-06. + Largest element of DIIS residual : -0.30722930E-06. + The total correlation energy is -1.695970445783 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18008225E-06. + Largest element of DIIS residual : 0.58743338E-07. + The total correlation energy is -1.695970494697 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54661221E-07. + Largest element of DIIS residual : -0.66183248E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695970463887 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08485 [ 14 33 ]-0.08485 [ 14 31 ] 0.07146 +[ 23 148 ] 0.07146 [ 13 48 ] 0.06448 [ 13 45 ]-0.05872 +[ 14 34 ] 0.05700 [ 23 150 ] 0.05700 [ 13 52 ]-0.05574 +[ 18 149 ]-0.05198 [ 8 33 ]-0.05198 [ 13 28 ] 0.05126 +[ 20 151 ] 0.04918 [ 13 25 ]-0.04917 [ 13 58 ]-0.04654 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3081741683. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.03434 [ 15 15 37 37]-0.03434 [ 20 20 151 151]-0.02698 +[ 23 23 149 149]-0.02623 [ 14 14 33 33]-0.02623 [ 19 19 151 151]-0.02391 +[ 9 9 151 151]-0.02391 [ 15 15 38 37]-0.02151 [ 15 15 37 38]-0.02151 +[ 24 24 153 152]-0.02151 [ 24 24 152 153]-0.02151 [ 24 24 152 150] 0.02120 +[ 24 24 150 152] 0.02120 [ 15 15 37 34] 0.02120 [ 15 15 34 37] 0.02120 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6930995868. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.842308667713 -1715.085822269994 DIIS + 1 -1.478730296913 -1714.722243899195 DIIS + 2 -1.801980424725 -1715.045494027006 DIIS + 3 -1.668939005845 -1714.912452608127 DIIS + 4 -1.672744143277 -1714.916257745559 DIIS + 5 -1.692432405291 -1714.935946007573 DIIS + 6 -1.693598317970 -1714.937111920252 DIIS + 7 -1.694533891049 -1714.938047493331 DIIS + 8 -1.696421037683 -1714.939934639965 DIIS + 9 -1.695963850564 -1714.939477452845 DIIS + 10 -1.695823543660 -1714.939337145942 DIIS + 11 -1.696045919850 -1714.939559522132 DIIS + 12 -1.695950323164 -1714.939463925446 DIIS + 13 -1.695967061653 -1714.939480663935 DIIS + 14 -1.695991882360 -1714.939505484642 DIIS + 15 -1.695977379312 -1714.939490981594 DIIS + 16 -1.695974609354 -1714.939488211636 DIIS + 17 -1.695979906818 -1714.939493509100 DIIS + 18 -1.695972043147 -1714.939485645428 DIIS + 19 -1.695972637584 -1714.939486239866 DIIS + 20 -1.695972976224 -1714.939486578506 DIIS + 21 -1.695970992500 -1714.939484594782 DIIS + 22 -1.695970624876 -1714.939484227158 DIIS + 23 -1.695970749317 -1714.939484351599 DIIS + 24 -1.695970373404 -1714.939483975686 DIIS + 25 -1.695970445783 -1714.939484048064 DIIS + 26 -1.695970463887 -1714.939484066169 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939484066169 + E(CCSD + T(CCSD)) = -1715.083088824625 + E(CCSD(T)) = -1715.048731546918 + @CHECKOUT-I, Total execution time (CPU/WALL): 132078.08/ 4297.54 seconds. +--executable xvcc finished with status 0 in 4297.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47970341E-01. + Largest element of DIIS residual : 0.47970341E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46573775E-01. + Largest element of DIIS residual : -0.73012739E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53960426E-02. + Largest element of DIIS residual : 0.22485619E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12679361E-02. + Largest element of DIIS residual : -0.14835229E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71189681E-03. + Largest element of DIIS residual : 0.54319543E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45649881E-03. + Largest element of DIIS residual : -0.37710184E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17584834E-03. + Largest element of DIIS residual : -0.17593255E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10457064E-03. + Largest element of DIIS residual : 0.10240425E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75821907E-04. + Largest element of DIIS residual : 0.56089373E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32037409E-04. + Largest element of DIIS residual : 0.20812837E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24103847E-04. + Largest element of DIIS residual : 0.18975143E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91762304E-05. + Largest element of DIIS residual : 0.78904609E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.91075733E-05. + Largest element of DIIS residual : 0.43975036E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30991708E-05. + Largest element of DIIS residual : -0.26395333E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17387503E-05. + Largest element of DIIS residual : 0.15471891E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13148339E-05. + Largest element of DIIS residual : 0.95913410E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73240550E-06. + Largest element of DIIS residual : 0.54967390E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58766665E-06. + Largest element of DIIS residual : 0.45849024E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28218094E-06. + Largest element of DIIS residual : -0.24890094E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27826523E-06. + Largest element of DIIS residual : 0.15987351E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10292281E-06. + Largest element of DIIS residual : -0.90313382E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4925.77/ 266.30 seconds. +--executable xlambda finished with status 0 in 266.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243513602281837 0.0000000000D+00 + + + calling reload -8939234761190 -8939234761433 -8939234686501 -8939234627452 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000384 + E(SCF)= -1713.243513602281837 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3628020121 -7112.0434120490 A1 A' (1) + 2 2 -31.9334395197 -868.9530660515 A1 A' (1) + 3 3 -27.4192810709 -746.1165697713 A1 A' (1) + 4 150 -27.4092796590 -745.8444175190 E A'' (2) + 5 4 -27.4092796590 -745.8444175189 E A' (1) + 6 5 -20.6750308024 -562.5961899705 A1 A' (1) + 7 151 -20.6724447061 -562.5258187132 A'' (2) + 8 6 -20.6724447061 -562.5258187132 A' (1) + 9 7 -20.6724443575 -562.5258092267 A' (1) + 10 8 -11.4010247293 -310.2376550610 A1 A' (1) + 11 9 -11.4008484919 -310.2328593984 A' (1) + 12 152 -11.4008450755 -310.2327664332 A'' (2) + 13 10 -11.4008450755 -310.2327664331 A' (1) + 14 11 -4.1255638537 -112.2622997639 A1 A' (1) + 15 12 -2.7145713384 -73.8672414558 A1 A' (1) + 16 153 -2.7026283887 -73.5422572731 E A'' (2) + 17 13 -2.7026283887 -73.5422572731 E A' (1) + 18 14 -1.5073865151 -41.0180723944 A1 A' (1) + 19 154 -1.5053055988 -40.9614477830 E A'' (2) + 20 15 -1.5053055988 -40.9614477830 E A' (1) + 21 16 -1.5052291929 -40.9593686720 A1 A' (1) + 22 17 -0.8443318437 -22.9754375145 A1 A' (1) + 23 155 -0.8101055370 -22.0440923610 E A'' (2) + 24 18 -0.8101055370 -22.0440923610 E A' (1) + 25 19 -0.8059341242 -21.9305824485 A1 A' (1) + 26 20 -0.7079502760 -19.2643063893 A1 A' (1) + 27 156 -0.6599188794 -17.9573056415 E A'' (2) + 28 21 -0.6599188794 -17.9573056415 E A' (1) + 29 22 -0.6443697826 -17.5341932065 E A' (1) + 30 157 -0.6443697826 -17.5341932065 E A'' (2) + 31 23 -0.6397129853 -17.4074753077 A1 A' (1) + 32 158 -0.6345709299 -17.2675528671 A2 A'' (2) + 33 159 -0.6333113763 -17.2332786732 E A'' (2) + 34 24 -0.6333113763 -17.2332786732 E A' (1) + 35 160 -0.6187146983 -16.8360828716 E A'' (2) + 36 25 -0.6187146983 -16.8360828716 E A' (1) + 37 26 -0.6028709456 -16.4049524421 A1 A' (1) + 38 27 -0.4963211762 -13.5055858158 E A' (1) + 39 161 -0.4963211762 -13.5055858158 E A'' (2) + 40 28 -0.3403171262 -9.2604997999 E A' (1) + 41 162 -0.3403171262 -9.2604997999 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084178010 0.2290600117 A1 A' (1) + 43 30 0.0270361435 0.7356908652 A1 A' (1) + 44 163 0.0307850984 0.8377051149 E A'' (2) + 45 31 0.0307850984 0.8377051149 E A' (1) + 46 32 0.0372425378 1.0134209744 A1 A' (1) + 47 33 0.0817290574 2.2239607158 E A' (1) + 48 164 0.0817290574 2.2239607159 E A'' (2) + 49 34 0.0818402884 2.2269874650 A1 A' (1) + 50 35 0.0859448893 2.3386793327 E A' (1) + 51 165 0.0859448893 2.3386793328 E A'' (2) + 52 36 0.0940480656 2.5591779700 A1 A' (1) + 53 37 0.1099532277 2.9919794353 E A' (1) + 54 166 0.1099532277 2.9919794354 E A'' (2) + 55 38 0.1175281354 3.1981031517 E A' (1) + 56 167 0.1175281354 3.1981031519 E A'' (2) + 57 39 0.1223938930 3.3305071470 A1 A' (1) + 58 168 0.1277242235 3.4755528138 A2 A'' (2) + 59 40 0.1374755576 3.7409001050 A1 A' (1) + 60 169 0.1407028788 3.8287199800 E A'' (2) + 61 41 0.1407028788 3.8287199801 E A' (1) + 62 170 0.1434969486 3.9047504849 E A'' (2) + 63 42 0.1434969486 3.9047504851 E A' (1) + 64 43 0.1447627859 3.9391956692 A1 A' (1) + 65 171 0.1524906445 4.1494813916 A2 A'' (2) + 66 44 0.1550803111 4.2199498031 E A' (1) + 67 172 0.1550803111 4.2199498032 E A'' (2) + 68 45 0.1740987429 4.7374676430 E A' (1) + 69 173 0.1740987429 4.7374676430 E A'' (2) + 70 174 0.1821515271 4.9565950406 E A'' (2) + 71 46 0.1821515271 4.9565950407 E A' (1) + 72 47 0.2090093452 5.6874334269 A1 A' (1) + 73 175 0.2322679187 6.3203313885 E A'' (2) + 74 48 0.2322679188 6.3203313895 E A' (1) + 75 49 0.2375422559 6.4638533982 A1 A' (1) + 76 50 0.2520314731 6.8581250424 A1 A' (1) + 77 51 0.2545328990 6.9261923035 E A' (1) + 78 176 0.2545328991 6.9261923044 E A'' (2) + 79 52 0.2716611602 7.3922759859 A1 A' (1) + 80 177 0.2999315902 8.1615534956 E A'' (2) + 81 53 0.2999315902 8.1615534958 E A' (1) + 82 54 0.3053929978 8.3101659506 A1 A' (1) + 83 178 0.3221648672 8.7665517202 E A'' (2) + 84 55 0.3221648672 8.7665517202 E A' (1) + 85 56 0.3289717552 8.9517765586 A1 A' (1) + 86 57 0.3414701380 9.2918748436 A1 A' (1) + 87 179 0.3563810135 9.6976203937 A2 A'' (2) + 88 58 0.3601876151 9.8012032903 E A' (1) + 89 180 0.3601876151 9.8012032906 E A'' (2) + 90 59 0.3796352202 10.3303995287 A1 A' (1) + 91 181 0.3798072092 10.3350795871 E A'' (2) + 92 60 0.3798072092 10.3350795874 E A' (1) + 93 182 0.3853895781 10.4869835691 E A'' (2) + 94 61 0.3853895782 10.4869835694 E A' (1) + 95 62 0.4176204281 11.3640295853 A1 A' (1) + 96 183 0.4529901458 12.3264885335 E A'' (2) + 97 63 0.4529901459 12.3264885359 E A' (1) + 98 64 0.4604486369 12.5294443950 A1 A' (1) + 99 184 0.4883786058 13.2894574875 E A'' (2) + 100 65 0.4883786058 13.2894574881 E A' (1) + 101 185 0.4955048162 13.4833715301 A2 A'' (2) + 102 66 0.5130012751 13.9594743804 A1 A' (1) + 103 186 0.5139719690 13.9858883064 E A'' (2) + 104 67 0.5139719691 13.9858883083 E A' (1) + 105 187 0.5523725665 15.0308216866 E A'' (2) + 106 68 0.5523725665 15.0308216873 E A' (1) + 107 188 0.6025874458 16.3972380207 E A'' (2) + 108 69 0.6025874458 16.3972380208 E A' (1) + 109 70 0.6088880053 16.5686849595 A1 A' (1) + 110 189 0.6134867086 16.6938220382 E A'' (2) + 111 71 0.6134867087 16.6938220400 E A' (1) + 112 72 0.6473040243 17.6140379818 A1 A' (1) + 113 190 0.6674219163 18.1614736542 E A'' (2) + 114 73 0.6674219163 18.1614736542 E A' (1) + 115 74 0.6766115469 18.4115362158 A1 A' (1) + 116 191 0.6798918916 18.5007989336 A2 A'' (2) + 117 75 0.7294346718 19.8489265195 E A' (1) + 118 192 0.7294346718 19.8489265196 E A'' (2) + 119 76 0.7407402920 20.1565680845 A1 A' (1) + 120 193 0.7491255430 20.3847423644 E A'' (2) + 121 77 0.7491255430 20.3847423645 E A' (1) + 122 78 0.8019668328 21.8226269616 A1 A' (1) + 123 194 0.8351764898 22.7263076705 E A'' (2) + 124 79 0.8351764900 22.7263076759 E A' (1) + 125 80 0.8933593624 24.3095441244 A1 A' (1) + 126 81 0.9068085678 24.6755156090 A1 A' (1) + 127 195 0.9130025403 24.8440621699 E A'' (2) + 128 82 0.9130025403 24.8440621705 E A' (1) + 129 83 0.9414349451 25.6177472379 E A' (1) + 130 196 0.9414349451 25.6177472380 E A'' (2) + 131 197 1.0098497046 27.4794074881 E A'' (2) + 132 84 1.0098497048 27.4794074929 E A' (1) + 133 85 1.0161936611 27.6520353219 A1 A' (1) + 134 198 1.0237319461 27.8571624847 A2 A'' (2) + 135 86 1.0454465760 28.4480476031 A1 A' (1) + 136 199 1.0779399570 29.3322374532 E A'' (2) + 137 87 1.0779399572 29.3322374568 E A' (1) + 138 200 1.1260327961 30.6409101364 A2 A'' (2) + 139 88 1.1305796027 30.7646350333 A1 A' (1) + 140 89 1.1621787045 31.6244903081 E A' (1) + 141 201 1.1621787045 31.6244903085 E A'' (2) + 142 90 1.1843387150 32.2274948491 A1 A' (1) + 143 202 1.1846087595 32.2348431337 E A'' (2) + 144 91 1.1846087595 32.2348431337 E A' (1) + 145 203 1.1952879561 32.5254388462 A2 A'' (2) + 146 204 1.2030907574 32.7377638634 E A'' (2) + 147 92 1.2030907574 32.7377638659 E A' (1) + 148 205 1.2496796082 34.0055109468 E A'' (2) + 149 93 1.2496796082 34.0055109468 E A' (1) + 150 94 1.2713481897 34.5951430243 A1 A' (1) + 151 206 1.2840925578 34.9419349115 E A'' (2) + 152 95 1.2840925579 34.9419349132 E A' (1) + 153 96 1.3172666923 35.8446490037 E A' (1) + 154 207 1.3172666923 35.8446490042 E A'' (2) + 155 97 1.3480701402 36.6828534352 E A' (1) + 156 208 1.3480701402 36.6828534358 E A'' (2) + 157 98 1.3483362334 36.6900942005 A1 A' (1) + 158 99 1.4230110125 38.7220982424 A1 A' (1) + 159 209 1.4302431887 38.9188957632 E A'' (2) + 160 100 1.4302431889 38.9188957686 E A' (1) + 161 210 1.4474819808 39.3879871450 E A'' (2) + 162 101 1.4474819809 39.3879871465 E A' (1) + 163 102 1.4754683654 40.1495353844 A1 A' (1) + 164 103 1.4850809383 40.4111067917 A1 A' (1) + 165 211 1.5254863794 41.5105947427 E A'' (2) + 166 104 1.5254863795 41.5105947430 E A' (1) + 167 212 1.5559399521 42.3392785842 A2 A'' (2) + 168 213 1.5755386795 42.8725870698 E A'' (2) + 169 105 1.5755386801 42.8725870861 E A' (1) + 170 106 1.6412501047 44.6606858548 A1 A' (1) + 171 214 1.6536266650 44.9974691828 A2 A'' (2) + 172 107 1.6621881731 45.2304396613 A1 A' (1) + 173 215 1.6623248405 45.2341585692 E A'' (2) + 174 108 1.6623248405 45.2341585703 E A' (1) + 175 216 1.7084804365 46.4901161903 E A'' (2) + 176 109 1.7084804367 46.4901161939 E A' (1) + 177 217 1.7272346605 47.0004445688 E A'' (2) + 178 110 1.7272346606 47.0004445709 E A' (1) + 179 218 1.7679674274 48.1088395065 E A'' (2) + 180 111 1.7679674274 48.1088395066 E A' (1) + 181 219 1.8470963521 50.2620470146 E A'' (2) + 182 112 1.8470963525 50.2620470240 E A' (1) + 183 220 1.8608215020 50.6355273311 E A'' (2) + 184 113 1.8608215022 50.6355273359 E A' (1) + 185 221 1.8760343741 51.0494906253 A2 A'' (2) + 186 114 1.8761433515 51.0524560512 A1 A' (1) + 187 115 1.9130714362 52.0573203223 A1 A' (1) + 188 222 1.9429725253 52.8709703228 E A'' (2) + 189 116 1.9429725253 52.8709703229 E A' (1) + 190 223 1.9537393064 53.1639493296 E A'' (2) + 191 117 1.9537393065 53.1639493329 E A' (1) + 192 224 2.1004627343 57.1564967802 E A'' (2) + 193 118 2.1004627350 57.1564968006 E A' (1) + 194 119 2.1263218594 57.8601593472 A1 A' (1) + 195 120 2.1862835866 59.4918008954 A1 A' (1) + 196 225 2.2286100791 60.6435633127 E A'' (2) + 197 121 2.2286100792 60.6435633140 E A' (1) + 198 122 2.2852256878 62.1841523468 A1 A' (1) + 199 226 2.3611651595 64.2505704262 E A'' (2) + 200 123 2.3611651595 64.2505704266 E A' (1) + 201 124 2.4775393504 67.4172731528 A1 A' (1) + 202 227 2.6209554146 71.3198226598 A2 A'' (2) + 203 228 2.6848086637 73.0573579034 E A'' (2) + 204 125 2.6848086640 73.0573579119 E A' (1) + 205 229 2.7740583842 75.4859662677 E A'' (2) + 206 126 2.7740583843 75.4859662684 E A' (1) + 207 127 2.8632929064 77.9141610618 A1 A' (1) + 208 128 3.0020117195 81.6888918705 A1 A' (1) + 209 230 3.0861514009 83.9784490008 E A'' (2) + 210 129 3.0861514009 83.9784490016 E A' (1) + 211 130 3.1292848456 85.1521697015 A1 A' (1) + 212 131 3.2071369113 87.2706321087 A1 A' (1) + 213 231 3.5928786831 97.7671993565 A2 A'' (2) + 214 232 3.6011556727 97.9924276935 E A'' (2) + 215 132 3.6011556727 97.9924276936 E A' (1) + 216 233 3.6365303867 98.9550225973 E A'' (2) + 217 133 3.6365303867 98.9550225978 E A' (1) + 218 134 3.6384131463 99.0062550913 A1 A' (1) + 219 234 3.6488485179 99.2902159885 E A'' (2) + 220 135 3.6488485179 99.2902159894 E A' (1) + 221 235 3.6611405360 99.6246988072 E A'' (2) + 222 136 3.6611405360 99.6246988074 E A' (1) + 223 137 3.6725009479 99.9338313311 A1 A' (1) + 224 138 3.7504028072 102.0536486924 A1 A' (1) + 225 236 3.7584788954 102.2734102231 E A'' (2) + 226 139 3.7584788954 102.2734102232 E A' (1) + 227 237 3.7759789726 102.7496115328 E A'' (2) + 228 140 3.7759789726 102.7496115339 E A' (1) + 229 238 3.8031891516 103.4900381481 E A'' (2) + 230 141 3.8031891516 103.4900381481 E A' (1) + 231 239 3.8308858607 104.2437039167 A2 A'' (2) + 232 142 4.0788547104 110.9912793580 A1 A' (1) + 233 240 4.1293001347 112.3639691393 E A'' (2) + 234 143 4.1293001347 112.3639691397 E A' (1) + 235 144 4.1691065987 113.4471580914 A1 A' (1) + 236 145 4.2246664599 114.9590187784 A1 A' (1) + 237 241 4.2694753527 116.1783307385 E A'' (2) + 238 146 4.2694753527 116.1783307386 E A' (1) + 239 242 4.5107604407 122.7440317785 E A'' (2) + 240 147 4.5107604408 122.7440317795 E A' (1) + 241 148 4.6374896730 126.1925095047 A1 A' (1) + 242 243 4.6725086453 127.1454241869 A2 A'' (2) + 243 149 4.8350251553 131.5677232507 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.86/ 3.48 seconds. +--executable xvscf finished with status 0 in 3.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69336907 AO integrals were read. + 72409783 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48064553 AO integrals were read. + 49892574 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94269709 AO integrals were read. + 98083652 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3628020 1 123 1.7272347 1 + 2 -31.9334395 1 124 1.7679674 1 + 3 -27.4192811 1 125 1.8470964 1 + 4 -27.4092797 1 126 1.8608215 1 + 5 -20.6750308 1 127 1.8761434 1 + 6 -20.6724447 1 128 1.9130714 1 + 7 -20.6724444 1 129 1.9429725 1 + 8 -11.4010247 1 130 1.9537393 1 + 9 -11.4008485 1 131 2.1004627 1 + 10 -11.4008451 1 132 2.1263219 1 + 11 -4.1255639 1 133 2.1862836 1 + 12 -2.7145713 1 134 2.2286101 1 + 13 -2.7026284 1 135 2.2852257 1 + 14 -1.5073865 1 136 2.3611652 1 + 15 -1.5053056 1 137 2.4775394 1 + 16 -1.5052292 1 138 2.6848087 1 + 17 -0.8443318 1 139 2.7740584 1 + 18 -0.8101055 1 140 2.8632929 1 + 19 -0.8059341 1 141 3.0020117 1 + 20 -0.7079503 1 142 3.0861514 1 + 21 -0.6599189 1 143 3.1292848 1 + 22 -0.6443698 1 144 3.2071369 1 + 23 -0.6397130 1 145 3.6011557 1 + 24 -0.6333114 1 146 3.6365304 1 + 25 -0.6187147 1 147 3.6384131 1 + 26 -0.6028709 1 148 3.6488485 1 + 27 -0.4963212 1 149 3.6611405 1 + 28 -0.3403171 1 150 3.6725009 1 + 29 -27.4092797 2 151 3.7504028 1 + 30 -20.6724447 2 152 3.7584789 1 + 31 -11.4008451 2 153 3.7759790 1 + 32 -2.7026284 2 154 3.8031892 1 + 33 -1.5053056 2 155 4.0788547 1 + 34 -0.8101055 2 156 4.1293001 1 + 35 -0.6599189 2 157 4.1691066 1 + 36 -0.6443698 2 158 4.2246665 1 + 37 -0.6345709 2 159 4.2694754 1 + 38 -0.6333114 2 160 4.5107604 1 + 39 -0.6187147 2 161 4.6374897 1 + 40 -0.4963212 2 162 4.8350252 1 + 41 -0.3403171 2 163 0.0307851 2 + 42 0.0084178 1 164 0.0817291 2 + 43 0.0270361 1 165 0.0859449 2 + 44 0.0307851 1 166 0.1099532 2 + 45 0.0372425 1 167 0.1175281 2 + 46 0.0817291 1 168 0.1277242 2 + 47 0.0818403 1 169 0.1407029 2 + 48 0.0859449 1 170 0.1434969 2 + 49 0.0940481 1 171 0.1524906 2 + 50 0.1099532 1 172 0.1550803 2 + 51 0.1175281 1 173 0.1740987 2 + 52 0.1223939 1 174 0.1821515 2 + 53 0.1374756 1 175 0.2322679 2 + 54 0.1407029 1 176 0.2545329 2 + 55 0.1434969 1 177 0.2999316 2 + 56 0.1447628 1 178 0.3221649 2 + 57 0.1550803 1 179 0.3563810 2 + 58 0.1740987 1 180 0.3601876 2 + 59 0.1821515 1 181 0.3798072 2 + 60 0.2090093 1 182 0.3853896 2 + 61 0.2322679 1 183 0.4529901 2 + 62 0.2375423 1 184 0.4883786 2 + 63 0.2520315 1 185 0.4955048 2 + 64 0.2545329 1 186 0.5139720 2 + 65 0.2716612 1 187 0.5523726 2 + 66 0.2999316 1 188 0.6025874 2 + 67 0.3053930 1 189 0.6134867 2 + 68 0.3221649 1 190 0.6674219 2 + 69 0.3289718 1 191 0.6798919 2 + 70 0.3414701 1 192 0.7294347 2 + 71 0.3601876 1 193 0.7491255 2 + 72 0.3796352 1 194 0.8351765 2 + 73 0.3798072 1 195 0.9130025 2 + 74 0.3853896 1 196 0.9414349 2 + 75 0.4176204 1 197 1.0098497 2 + 76 0.4529901 1 198 1.0237319 2 + 77 0.4604486 1 199 1.0779400 2 + 78 0.4883786 1 200 1.1260328 2 + 79 0.5130013 1 201 1.1621787 2 + 80 0.5139720 1 202 1.1846088 2 + 81 0.5523726 1 203 1.1952880 2 + 82 0.6025874 1 204 1.2030908 2 + 83 0.6088880 1 205 1.2496796 2 + 84 0.6134867 1 206 1.2840926 2 + 85 0.6473040 1 207 1.3172667 2 + 86 0.6674219 1 208 1.3480701 2 + 87 0.6766115 1 209 1.4302432 2 + 88 0.7294347 1 210 1.4474820 2 + 89 0.7407403 1 211 1.5254864 2 + 90 0.7491255 1 212 1.5559400 2 + 91 0.8019668 1 213 1.5755387 2 + 92 0.8351765 1 214 1.6536267 2 + 93 0.8933594 1 215 1.6623248 2 + 94 0.9068086 1 216 1.7084804 2 + 95 0.9130025 1 217 1.7272347 2 + 96 0.9414349 1 218 1.7679674 2 + 97 1.0098497 1 219 1.8470964 2 + 98 1.0161937 1 220 1.8608215 2 + 99 1.0454466 1 221 1.8760344 2 + 100 1.0779400 1 222 1.9429725 2 + 101 1.1305796 1 223 1.9537393 2 + 102 1.1621787 1 224 2.1004627 2 + 103 1.1843387 1 225 2.2286101 2 + 104 1.1846088 1 226 2.3611652 2 + 105 1.2030908 1 227 2.6209554 2 + 106 1.2496796 1 228 2.6848087 2 + 107 1.2713482 1 229 2.7740584 2 + 108 1.2840926 1 230 3.0861514 2 + 109 1.3172667 1 231 3.5928787 2 + 110 1.3480701 1 232 3.6011557 2 + 111 1.3483362 1 233 3.6365304 2 + 112 1.4230110 1 234 3.6488485 2 + 113 1.4302432 1 235 3.6611405 2 + 114 1.4474820 1 236 3.7584789 2 + 115 1.4754684 1 237 3.7759790 2 + 116 1.4850809 1 238 3.8031892 2 + 117 1.5254864 1 239 3.8308859 2 + 118 1.5755387 1 240 4.1293001 2 + 119 1.6412501 1 241 4.2694754 2 + 120 1.6621882 1 242 4.5107604 2 + 121 1.6623248 1 243 4.6725086 2 + 122 1.7084804 1 +------------------------------------------------------------------------ + -261.36280201207921 -31.933439519706813 -27.419281070851664 -27.409279659002664 -20.675030802384647 -20.672444706107633 -20.672444357484544 -11.401024729269810 -11.400848491901113 -11.400845075489366 -4.1255638536886954 -2.7145713383989705 -2.7026283887171259 -1.5073865151023642 -1.5053055987953472 -1.5052291928661807 -0.84433184365273939 -0.81010553697187015 -0.80593412418957133 -0.70795027603491933 -0.65991887944568040 -0.64436978262774125 -0.63971298525545151 -0.63331137633931323 -0.61871469833575599 -0.60287094562378407 -0.49632117622669347 -0.34031712624790439 -27.409279659004365 -20.672444706108024 -11.400845075489842 -2.7026283887180655 -1.5053055987956112 -0.81010553697190391 -0.65991887944575056 -0.64436978262773892 -0.63457092986637853 -0.63331137633946033 -0.61871469833582504 -0.49632117622666633 -0.34031712624754112 8.4178010478307124E-003 2.7036143453842771E-002 3.0785098374375396E-002 3.7242537784389310E-002 8.1729057400652644E-002 8.1840288391683280E-002 8.5944889252785803E-002 9.4048065560211946E-002 0.10995322771168363 0.11752813536609545 0.12239389295586009 0.13747555756558744 0.14070287878443202 0.14349694860113163 0.14476278590156927 0.15508031109753642 0.17409874291704186 0.18215152709542559 0.20900934521737391 0.23226791878035699 0.23754225587024266 0.25203147306290302 0.25453289903195075 0.27166116023100106 0.29993159023942906 0.30539299779187451 0.32216486723134491 0.32897175520411620 0.34147013795648606 0.36018761509634400 0.37963522018947665 0.37980720919064642 0.38538957815166031 0.41762042812341710 0.45299014587649872 0.46044863691250365 0.48837860584694842 0.51300127506070525 0.51397196910804566 0.55237256652473921 0.60258744583928092 0.60888800528582554 0.61348670865348365 0.64730402430770029 0.66742191630839565 0.67661154691004455 0.72943467179542643 0.74074029196539148 0.74912554297057210 0.80196683280895475 0.83517648999245464 0.89335936240520974 0.90680856780777430 0.91300254034664019 0.94143494512404968 1.0098497047709254 1.0161936611377473 1.0454465759745646 1.0779399571716797 1.1305796026994606 1.1621787045227325 1.1843387149899889 1.1846087594983978 1.2030907574487590 1.2496796082335715 1.2713481896799170 1.2840925578682081 1.3172666922818521 1.3480701402055808 1.3483362334489910 1.4230110124589310 1.4302431889077716 1.4474819808876249 1.4754683653597862 1.4850809382836132 1.5254863794612297 1.5755386801132252 1.6412501047196006 1.6621881731051182 1.6623248405048383 1.7084804366804318 1.7272346605817093 1.7679674274332902 1.8470963524774324 1.8608215022199817 1.8761433515046282 1.9130714362091104 1.9429725253475605 1.9537393065028343 2.1004627350403866 2.1263218593746407 2.1862835865738757 2.2286100791922725 2.2852256878184773 2.3611651595263998 2.4775393504159711 2.6848086640041848 2.7740583842721542 2.8632929063731094 3.0020117194972182 3.0861514009471822 3.1292848456035447 3.2071369112644339 3.6011556727261205 3.6365303866826699 3.6384131462914011 3.6488485179093901 3.6611405360369305 3.6725009479359354 3.7504028072469748 3.7584788953873023 3.7759789726046549 3.8031891516423952 4.0788547104146424 4.1293001347243088 4.1691065986523066 4.2246664599344692 4.2694753526789109 4.5107604407767168 4.6374896729688411 4.8350251553446526 3.0785098374134703E-002 8.1729057402692901E-002 8.5944889256428389E-002 0.10995322771272599 0.11752813537334525 0.12772422345040735 0.14070287878168969 0.14349694859154680 0.15249064446878430 0.15508031110108950 0.17409874291865315 0.18215152709154528 0.23226791874424760 0.25453289906487908 0.29993159023367022 0.32216486723028809 0.35638101345837447 0.36018761510793046 0.37980720918082311 0.38538957813986469 0.45299014578927627 0.48837860582789910 0.49550481619615239 0.51397196903859688 0.55237256649693478 0.60258744583776247 0.61348670858879939 0.66742191630656567 0.67989189162585772 0.72943467180064359 0.74912554296711886 0.83517648979646042 0.91300254032293915 0.94143494512781156 1.0098497045928181 1.0237319461182937 1.0779399570415495 1.1260327961283194 1.1621787045388936 1.1846087594977108 1.1952879560782732 1.2030907573554921 1.2496796082315422 1.2840925578032834 1.3172666922981329 1.3480701402277449 1.4302431887085743 1.4474819808309125 1.5254863794486180 1.5559399521067501 1.5755386795155786 1.6536266650366782 1.6623248404636961 1.7084804365464583 1.7272346605044786 1.7679674274282446 1.8470963521330064 1.8608215020438132 1.8760343741045182 1.9429725253443109 1.9537393063822921 2.1004627342908591 2.2286100791458430 2.3611651595104481 2.6209554145579301 2.6848086636933384 2.7740583842441580 3.0861514009164552 3.5928786831369135 3.6011556727199499 3.6365303866645626 3.6488485178773460 3.6611405360319385 3.7584788953853137 3.7759789725646655 3.8031891516421226 3.8308858606849405 4.1293001347098341 4.2694753526750713 4.5107604407381681 4.6725086452942417 + @CHECKOUT-I, Total execution time (CPU/WALL): 914.87/ 190.61 seconds. +--executable xvtran finished with status 0 in 190.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306310 + PPPH 85170446 + PPHH 17238100 + PHPH 8882869 + PHHH 3599748 + HHHH 188536 + + TOTAL 220386009 + @CHECKOUT-I, Total execution time (CPU/WALL): 31.17/ 28.61 seconds. +--executable xintprc finished with status 0 in 28.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.96/ 6.96 seconds. +--executable xfillfc finished with status 0 in 6.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96259 1.96259 1.96258 + 1.96125 1.95089 1.93934 1.93934 1.93846 1.93846 1.93635 1.93555 + 1.93555 1.93114 1.92989 1.92989 1.91392 1.90342 1.90342 1.87244 + 1.87244 0.12267 0.12267 0.10358 0.10358 0.08821 0.08008 0.07080 + 0.06826 0.06826 0.02826 0.02671 0.02671 0.02441 0.02380 0.02380 + 0.02135 0.01809 0.01809 0.01308 0.01300 0.01300 0.01255 0.01240 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00894 + 0.00876 0.00876 0.00843 0.00834 0.00834 0.00769 0.00769 0.00765 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00518 0.00518 0.00472 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00319 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00232 0.00232 + 0.00210 0.00210 0.00209 0.00205 0.00205 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00103 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00045 0.00045 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 998.33/ 135.63 seconds. +--executable xdens finished with status 0 in 135.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 49.30/ 41.29 seconds. +--executable xanti finished with status 0 in 41.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1005.85/ 33.97 seconds. +--executable xbcktrn finished with status 0 in 34.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3455590783 + FE#1 y -0.0000000001 + C #2 x 1.3522876288 + C #2 y 0.0000000000 + C #3 x 0.1153308579 + C #3 y 1.4859894274 + C #3 z -2.5738091875 + C #4 x 0.0576654289 + C #4 y -1.4859894272 + O #5 x -1.7033658424 + O #5 y 0.0000000000 + O #6 x -0.1116514343 + O #6 y -1.7179568108 + O #6 z 2.9755884814 + O #7 x -0.0558257172 + O #7 y 1.7179568107 + + + FE#1 0.3455590783 -0.0000000001 0.0000000000 + C #2 1.3522876288 0.0000000000 0.0000000000 + C #3 1 0.0576654289 0.7429947137 -1.2869045937 + C #3 2 0.0576654289 0.7429947137 1.2869045937 + C #4 0.0576654289 -1.4859894272 0.0000000000 + O #5 -1.7033658424 0.0000000000 0.0000000000 + O #6 1 -0.0558257172 -0.8589784054 1.4877942407 + O #6 2 -0.0558257172 -0.8589784054 -1.4877942407 + O #7 -0.0558257172 1.7179568107 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.6664966100 + FE#1 y 0.0000000042 + C #2 x 0.2524085433 + C #2 y -0.0000000046 + C #3 x -9.7738401553 + C #3 y -0.8983977985 + C #3 z 1.5560706149 + C #4 x -4.8869200731 + C #4 y 0.8983977958 + O #5 x 58.2983708853 + O #5 y 0.0000000002 + O #6 x -2.8156817264 + O #6 y 55.3284675127 + O #6 z -95.8317168351 + O #7 x -1.4078408637 + O #7 y -55.3284675097 + + + FE#1 -39.6664966100 0.0000000042 0.0000000000 + C #2 0.2524085433 -0.0000000046 0.0000000000 + C #3 1 -4.8869200776 -0.4491988993 0.7780353075 + C #3 2 -4.8869200776 -0.4491988993 -0.7780353075 + C #4 -4.8869200731 0.8983977958 0.0000000000 + O #5 58.2983708853 0.0000000002 0.0000000000 + O #6 1 -1.4078408632 27.6642337564 -47.9158584175 + O #6 2 -1.4078408632 27.6642337564 47.9158584175 + O #7 -1.4078408637 -55.3284675097 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1343490010 + FE#1 y -0.0000000002 + C #2 x 1.0381987702 + C #2 y 0.0000000001 + C #3 x -0.0080469199 + C #3 y 1.0029070022 + C #3 z -1.7370858826 + C #4 x -0.0040234601 + C #4 y -1.0029070020 + O #5 x -0.8064265761 + O #5 y 0.0000000000 + O #6 x -0.0569018755 + O #6 y -0.8010322874 + O #6 z 1.3874286202 + O #7 x -0.0284509377 + O #7 y 0.8010322873 + + + FE#1 -0.1343490010 -0.0000000002 0.0000000000 + C #2 1.0381987702 0.0000000001 0.0000000000 + C #3 1 -0.0040234599 0.5014535011 -0.8685429413 + C #3 2 -0.0040234599 0.5014535011 0.8685429413 + C #4 -0.0040234601 -1.0029070020 0.0000000000 + O #5 -0.8064265761 0.0000000000 0.0000000000 + O #6 1 -0.0284509377 -0.4005161437 0.6937143101 + O #6 2 -0.0284509377 -0.4005161437 -0.6937143101 + O #7 -0.0284509377 0.8010322873 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.01865886 -5.13091993 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.19 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.3792199597 + FE#1 y -0.0000000039 + C #2 x 6.4542745110 + C #2 y 0.0000000045 + C #3 x 4.4466030334 + C #3 y 5.8693096930 + C #3 z -10.1659425769 + C #4 x 2.2233015124 + C #4 y -5.8693096907 + O #5 x -34.0848210172 + O #5 y -0.0000000002 + O #6 x 1.0542813334 + O #6 y -32.1544138561 + O #6 z 55.6930784846 + O #7 x 0.5271406672 + O #7 y 32.1544138534 + + + FE#1 19.3792199597 -0.0000000039 0.0000000000 + C #2 6.4542745110 0.0000000045 0.0000000000 + C #3 1 2.2233015167 2.9346548465 -5.0829712885 + C #3 2 2.2233015167 2.9346548465 5.0829712885 + C #4 2.2233015124 -5.8693096907 0.0000000000 + O #5 -34.0848210172 -0.0000000002 0.0000000000 + O #6 1 0.5271406667 -16.0772069281 27.8465392423 + O #6 2 0.5271406667 -16.0772069281 -27.8465392423 + O #7 0.5271406672 32.1544138534 0.0000000000 + + + Evaluation of 2e integral derivatives required 2089.63 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0001210044 + FE#1 y -0.0000000000 + C #2 x -0.0002866415 + C #2 y 0.0000000000 + C #3 x 0.0000132949 + C #3 y 0.0000601052 + C #3 z -0.0001041053 + C #4 x 0.0000066474 + C #4 y -0.0000601052 + O #5 x 0.0001521569 + O #5 y -0.0000000000 + O #6 x -0.0000043081 + O #6 y -0.0000131624 + O #6 z 0.0000227980 + O #7 x -0.0000021540 + O #7 y 0.0000131624 + + + FE#1 0.0001210044 -0.0000000000 0.0000000000 + C #2 -0.0002866415 0.0000000000 0.0000000000 + C #3 1 0.0000066474 0.0000300526 -0.0000520527 + C #3 2 0.0000066474 0.0000300526 0.0000520527 + C #4 0.0000066474 -0.0000601052 0.0000000000 + O #5 0.0001521569 -0.0000000000 0.0000000000 + O #6 1 -0.0000021540 -0.0000065812 0.0000113990 + O #6 2 -0.0000021540 -0.0000065812 -0.0000113990 + O #7 -0.0000021540 0.0000131624 0.0000000000 + + + Molecular gradient norm 0.373E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.55010526 -1.39822834 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2093.79/ 179.74 seconds. +--executable xvdint finished with status 0 in 179.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000121004352674 -0.000000000001275 0.000000000000000 + -0.000286641457025 0.000000000000225 0.000000000000000 + 0.000006647429785 0.000030052612990 -0.000052052652607 + 0.000006647429785 0.000030052612990 0.000052052652607 + 0.000006647429629 -0.000060105225348 0.000000000000000 + 0.000152156892594 -0.000000000000023 0.000000000000000 + -0.000002154025707 -0.000006581204200 0.000011398980085 + -0.000002154025707 -0.000006581204200 -0.000011398980085 + -0.000002154025724 0.000013162408139 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .69620E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.320114016793713 -0.000286641457058 + [rFeCE] 3.482220104571562 0.000059940568234 + [aCAxC] 1.593282509891681 -0.000020885935945 + [rFeCE] 3.482220104571562 0.000059940568234 + [aCAxC] 1.593282509891681 -0.000020885935945 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.482220104571562 0.000059940568234 + [aCAxC] 1.593282509891681 -0.000020885935945 + [dnC ] -2.094395102393196 0.000000000000755 + [rFeOA] 5.519142957251548 0.000152156892560 + [aCAxC] 1.593282509891681 -0.000020885935945 + [d0 ] 0.000000000000000 0.000000000000033 + [rFeOE] 5.673794924773164 -0.000013158332372 + [aCAxO] 1.572677765694849 0.000012361986005 + [d0 ] 0.000000000000000 0.000000000000033 + [rFeOE] 5.673794924773164 -0.000013158332372 + [aCAxO] 1.572677765694849 0.000012361986005 + [d0 ] -0.000000000000000 0.000000000000033 + [rFeOE] 5.673794924773164 -0.000013158332372 + [aCAxO] 1.572677765694849 0.000012361986005 + [d0 ] 0.000000000000000 0.000000000000033 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.428649 -0.151250 0.007306 -0.749111 -0.278378 + rFeCE -0.151250 1.308002 -0.205929 -0.192366 -0.859542 + aCAxC 0.007306 -0.205929 0.955071 -0.045613 0.227950 + rFeOA -0.749111 -0.192366 -0.045613 1.281284 -0.247516 + rFeOE -0.278378 -0.859542 0.227950 -0.247516 1.347829 + aCAxO -0.041078 0.231917 -0.643443 -0.001014 -0.197854 + + aCAxO + rFeCA -0.041078 + rFeCE 0.231917 + aCAxC -0.643443 + rFeOA -0.001014 + rFeOE -0.197854 + aCAxO 0.555202 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.150929 0.417353 0.501510 0.007625 0.737941 + rFeCE 0.094442 0.514786 -0.520861 0.241009 -0.029841 + aCAxC 0.559935 -0.162657 -0.095686 0.741201 0.069853 + rFeOA 0.161134 0.451765 0.557995 0.110021 -0.668168 + rFeOE 0.148885 0.530405 -0.395793 -0.324942 0.016125 + aCAxO 0.778873 -0.221211 -0.005016 -0.524200 -0.054448 + + 6 + rFeCA 0.083129 + rFeCE 0.629130 + aCAxC -0.310808 + rFeOA -0.005717 + rFeOE -0.658790 + aCAxO 0.258161 + The eigenvalues of the Hessian matrix: + 0.07476 0.09635 0.97096 1.23655 2.11069 2.38673 + Gradients along Hessian eigenvectors: + -0.00002 -0.00001 -0.00010 0.00000 -0.00032 0.00007 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00026. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0002866415 0.0001227809 1.7569286666 1.7570514476 + rFeCE 0.0000599406 -0.0000044784 1.8427115136 1.8427070352 + aCAxC -0.0000208859 0.0039410199 91.2883633888 91.2923044087 + rFeOA 0.0001521569 0.0000168284 2.9206046623 2.9206214908 + rFeOE -0.0000131583 0.0000190938 3.0024429588 3.0024620526 + aCAxO 0.0000123620 0.0055073087 90.1077985084 90.1133058171 +-------------------------------------------------------------------------- + Minimum force: 0.000012362 / RMS force: 0.000135197 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303878960 0.0396682512 0.0396682512 + Rotational constants (in MHz): + 911.0063308549 1189.2244205391 1189.2244205391 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74298028 0.00000000 -0.00000000 + C 6 2.57736576 0.00000000 -0.00000000 + C 6 -0.82151479 1.74066297 -3.01491670 + C 6 -0.82151479 -3.48132593 0.00000000 + C 6 -0.82151479 1.74066297 3.01491670 + O 8 4.77619448 0.00000000 -0.00000000 + O 8 -0.75420061 2.83690996 -4.91367218 + O 8 -0.75420061 -5.67381991 0.00000000 + O 8 -0.75420061 2.83690996 4.91367218 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75705 0.00000 + C [ 3] 1.84271 2.57465 0.00000 + C [ 4] 1.84271 2.57465 3.19085 0.00000 + C [ 5] 1.84271 2.57465 3.19085 3.19085 0.00000 + O [ 6] 2.92062 1.16357 3.48832 3.48832 3.48832 + O [ 7] 3.00246 3.48179 1.16076 4.23569 4.23569 + O [ 8] 3.00246 3.48179 4.23569 1.16076 4.23569 + O [ 9] 3.00246 3.48179 4.23569 4.23569 1.16076 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19279 0.00000 + O [ 8] 4.19279 5.20041 0.00000 + O [ 9] 4.19279 5.20041 5.20041 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303878960 0.0396682512 0.0396682512 + Rotational constants (in MHz): + 911.0063308549 1189.2244205391 1189.2244205391 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.73/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.742980277586085 0.000000000000000 -0.000000000000001 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 1.4010000000000000E-002 0.0000000000000000 0.0000000000000000 + 17 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 1.4069999999999999E-002 0.0000000000000000 0.0000000000000000 + 9 4 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 3.2430000000000000E-002 0.0000000000000000 0.0000000000000000 + 3 2 + 3.2242999999999999 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INTEGRALS 211673666. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1326.87/ 59.09 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1328.12/ 59.32 seconds. +--executable xvmol finished with status 0 in 59.34 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.80/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.007 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.243707293472653 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.243625021978460 0.2374955622D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243583891119670 0.1174938831D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243563328072923 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current occupation vector + 28 13 + 28 13 + 13 -1713.243542770596378 0.3333324163D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.243542770595468 0.2575428229D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.243542770583190 0.1189612159D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.243542770569093 0.1124429132D-06 + current occupation vector + 28 13 + 28 13 + 17 -1713.243542770595013 0.9363952169D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.243542770593649 0.2517034103D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.243542770598197 0.2153364181D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.243542770566819 0.1131973093D-07 + current occupation vector + 28 13 + 28 13 + 21 -1713.243542770593194 0.1399296434D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.243542770569093 0.1296964336D-07 + current occupation vector + 28 13 + 28 13 + 23 -1713.243542770580916 0.1122416360D-07 + current occupation vector + 28 13 + 28 13 + 24 -1713.243542770588192 0.1564230701D-07 + current occupation vector + 28 13 + 28 13 + 25 -1713.243542770583645 0.6808470454D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.243542770565000 0.4539129073D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243542770562271 0.1578504466D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.243542770562271 0.1850478881D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000725 + E(SCF)= -1713.243542770578642 0.7372427113D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3627938033 -7112.0431886766 A1 A' (1) + 2 2 -31.9334301642 -868.9528114743 A1 A' (1) + 3 3 -27.4192699059 -746.1162659585 A1 A' (1) + 4 150 -27.4092714469 -745.8441940574 E A'' (2) + 5 4 -27.4092714469 -745.8441940574 E A' (1) + 6 5 -20.6750648395 -562.5971161662 A1 A' (1) + 7 151 -20.6724370323 -562.5256098996 A'' (2) + 8 6 -20.6724370323 -562.5256098996 A' (1) + 9 7 -20.6724366839 -562.5256004177 A' (1) + 10 8 -11.4010168776 -310.2374414065 A1 A' (1) + 11 9 -11.4008459897 -310.2327913098 A' (1) + 12 152 -11.4008425765 -310.2326984313 A'' (2) + 13 10 -11.4008425765 -310.2326984313 A' (1) + 14 11 -4.1255551353 -112.2620625240 A1 A' (1) + 15 12 -2.7145581085 -73.8668814520 A1 A' (1) + 16 153 -2.7026211974 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22.7265898288 E A'' (2) + 125 80 0.8933555783 24.3094411533 A1 A' (1) + 126 81 0.9068524087 24.6767085794 A1 A' (1) + 127 195 0.9130267493 24.8447209287 E A'' (2) + 128 82 0.9130267493 24.8447209304 E A' (1) + 129 196 0.9413823847 25.6163169956 E A'' (2) + 130 83 0.9413823847 25.6163169957 E A' (1) + 131 84 1.0098470767 27.4793359782 E A' (1) + 132 197 1.0098470767 27.4793359787 E A'' (2) + 133 85 1.0162043657 27.6523266072 A1 A' (1) + 134 198 1.0237465277 27.8575592693 A2 A'' (2) + 135 86 1.0454409561 28.4478946792 A1 A' (1) + 136 87 1.0779299977 29.3319664458 E A' (1) + 137 199 1.0779299978 29.3319664474 E A'' (2) + 138 200 1.1260314991 30.6408748425 A2 A'' (2) + 139 88 1.1306002965 30.7651981396 A1 A' (1) + 140 201 1.1621868183 31.6247110952 E A'' (2) + 141 89 1.1621868184 31.6247110966 E A' (1) + 142 90 1.1843591190 32.2280500692 A1 A' (1) + 143 91 1.1846036361 32.2347037193 E A' (1) + 144 202 1.1846036361 32.2347037193 E A'' (2) + 145 203 1.1952941488 32.5256073595 A2 A'' (2) + 146 92 1.2030906740 32.7377615960 E A' (1) + 147 204 1.2030906740 32.7377615964 E A'' (2) + 148 205 1.2496822255 34.0055821664 E A'' (2) + 149 93 1.2496822255 34.0055821664 E A' (1) + 150 94 1.2713276920 34.5945852538 A1 A' (1) + 151 95 1.2840845766 34.9417177330 E A' (1) + 152 206 1.2840845767 34.9417177333 E A'' (2) + 153 207 1.3172709922 35.8447660098 E A'' (2) + 154 96 1.3172709922 35.8447660099 E A' (1) + 155 208 1.3480621131 36.6826350065 E A'' (2) + 156 97 1.3480621131 36.6826350076 E A' (1) + 157 98 1.3483188866 36.6896221677 A1 A' (1) + 158 99 1.4230372700 38.7228127455 A1 A' (1) + 159 100 1.4302412407 38.9188427551 E A' (1) + 160 209 1.4302412408 38.9188427569 E A'' (2) + 161 210 1.4474828992 39.3880121360 E A'' (2) + 162 101 1.4474828993 39.3880121374 E A' (1) + 163 102 1.4754524502 40.1491023109 A1 A' (1) + 164 103 1.4850906398 40.4113707830 A1 A' (1) + 165 104 1.5254576123 41.5098119499 E A' (1) + 166 211 1.5254576123 41.5098119500 E A'' (2) + 167 212 1.5559377400 42.3392183908 A2 A'' (2) + 168 105 1.5755579705 42.8731120031 E A' (1) + 169 213 1.5755579705 42.8731120039 E A'' (2) + 170 106 1.6412567588 44.6608669220 A1 A' (1) + 171 214 1.6536323237 44.9976231626 A2 A'' (2) + 172 107 1.6621870470 45.2304090175 A1 A' (1) + 173 215 1.6623315736 45.2343417863 E A'' (2) + 174 108 1.6623315737 45.2343417887 E A' (1) + 175 109 1.7084971104 46.4905699100 E A' (1) + 176 216 1.7084971105 46.4905699106 E A'' (2) + 177 110 1.7271947313 46.9993580390 E A' (1) + 178 217 1.7271947313 46.9993580396 E A'' (2) + 179 111 1.7679609942 48.1086644485 E A' (1) + 180 218 1.7679609942 48.1086644485 E A'' (2) + 181 112 1.8470876267 50.2618095836 E A' (1) + 182 219 1.8470876267 50.2618095843 E A'' (2) + 183 220 1.8607870338 50.6345894033 E A'' (2) + 184 113 1.8607870339 50.6345894048 E A' (1) + 185 221 1.8760378309 51.0495846884 A2 A'' (2) + 186 114 1.8760800003 51.0507321760 A1 A' (1) + 187 115 1.9130278288 52.0561337054 A1 A' (1) + 188 116 1.9430311152 52.8725646332 E A' (1) + 189 222 1.9430311152 52.8725646332 E A'' (2) + 190 117 1.9537152295 53.1632941652 E A' (1) + 191 223 1.9537152295 53.1632941655 E A'' (2) + 192 224 2.1004602287 57.1564285986 E A'' (2) + 193 118 2.1004602287 57.1564286006 E A' (1) + 194 119 2.1263367870 57.8605655483 A1 A' (1) + 195 120 2.1862259709 59.4902330921 A1 A' (1) + 196 121 2.2285718994 60.6425243883 E A' (1) + 197 225 2.2285718994 60.6425243886 E A'' (2) + 198 122 2.2852389217 62.1845124587 A1 A' (1) + 199 123 2.3611507264 64.2501776812 E A' (1) + 200 226 2.3611507264 64.2501776817 E A'' (2) + 201 124 2.4775984442 67.4188811776 A1 A' (1) + 202 227 2.6209549488 71.3198099852 A2 A'' (2) + 203 125 2.6847738369 73.0564102186 E A' (1) + 204 228 2.6847738370 73.0564102197 E A'' (2) + 205 126 2.7739702955 75.4835692509 E A' (1) + 206 229 2.7739702955 75.4835692510 E A'' (2) + 207 127 2.8632563500 77.9131663134 A1 A' (1) + 208 128 3.0019786641 81.6879923887 A1 A' (1) + 209 230 3.0861585263 83.9786428926 E A'' (2) + 210 129 3.0861585265 83.9786428966 E A' (1) + 211 130 3.1292327737 85.1507527525 A1 A' (1) + 212 131 3.2071227203 87.2702459542 A1 A' (1) + 213 231 3.5928841266 97.7673474804 A2 A'' (2) + 214 232 3.6011400526 97.9920026480 E A'' (2) + 215 132 3.6011400526 97.9920026483 E A' (1) + 216 133 3.6365111128 98.9544981283 E A' (1) + 217 233 3.6365111128 98.9544981285 E A'' (2) + 218 134 3.6384272055 99.0066376605 A1 A' (1) + 219 135 3.6488314234 99.2897508235 E A' (1) + 220 234 3.6488314234 99.2897508236 E A'' (2) + 221 136 3.6611392128 99.6246627999 E A' (1) + 222 235 3.6611392128 99.6246628000 E A'' (2) + 223 137 3.6725739206 99.9358170175 A1 A' (1) + 224 138 3.7504166363 102.0540249997 A1 A' (1) + 225 139 3.7584754723 102.2733170751 E A' (1) + 226 236 3.7584754723 102.2733170752 E A'' (2) + 227 140 3.7759637017 102.7491959913 E A' (1) + 228 237 3.7759637017 102.7491959917 E A'' (2) + 229 238 3.8031716616 103.4895622197 E A'' (2) + 230 141 3.8031716616 103.4895622198 E A' (1) + 231 239 3.8308796720 104.2435355134 A2 A'' (2) + 232 142 4.0788565621 110.9913297441 A1 A' (1) + 233 240 4.1292932588 112.3637820369 E A'' (2) + 234 143 4.1292932589 112.3637820380 E A' (1) + 235 144 4.1691081110 113.4471992450 A1 A' (1) + 236 145 4.2246431920 114.9583856257 A1 A' (1) + 237 146 4.2694777676 116.1783964513 E A' (1) + 238 241 4.2694777676 116.1783964514 E A'' (2) + 239 242 4.5107696950 122.7442835985 E A'' (2) + 240 147 4.5107696950 122.7442835994 E A' (1) + 241 148 4.6374145399 126.1904650293 A1 A' (1) + 242 243 4.6725004892 127.1452022491 A2 A'' (2) + 243 149 4.8349117110 131.5646362736 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 124.90/ 49.19 seconds. +--executable xvscf finished with status 0 in 49.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337436 AO integrals were read. + 51785087 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48065038 AO integrals were read. + 38148946 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94271192 AO integrals were read. + 74914709 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5074748 1 114 2.1004602 1 + 2 -1.5052835 1 115 2.1263368 1 + 3 -1.5052220 1 116 2.1862260 1 + 4 -0.8443249 1 117 2.2285719 1 + 5 -0.8100974 1 118 2.2852389 1 + 6 -0.8059499 1 119 2.3611507 1 + 7 -0.7079563 1 120 2.4775984 1 + 8 -0.6599362 1 121 2.6847738 1 + 9 -0.6443569 1 122 2.7739703 1 + 10 -0.6397029 1 123 2.8632564 1 + 11 -0.6333021 1 124 3.0019787 1 + 12 -0.6187417 1 125 3.0861585 1 + 13 -0.6028732 1 126 3.1292328 1 + 14 -0.4963252 1 127 3.2071227 1 + 15 -0.3403062 1 128 3.6011401 1 + 16 -1.5052835 2 129 3.6365111 1 + 17 -0.8100974 2 130 3.6384272 1 + 18 -0.6599362 2 131 3.6488314 1 + 19 -0.6443569 2 132 3.6611392 1 + 20 -0.6345563 2 133 3.6725739 1 + 21 -0.6333021 2 134 3.7504166 1 + 22 -0.6187417 2 135 3.7584755 1 + 23 -0.4963252 2 136 3.7759637 1 + 24 -0.3403062 2 137 3.8031717 1 + 25 0.0084230 1 138 4.0788566 1 + 26 0.0270328 1 139 4.1292933 1 + 27 0.0307860 1 140 4.1691081 1 + 28 0.0372427 1 141 4.2246432 1 + 29 0.0817318 1 142 4.2694778 1 + 30 0.0818389 1 143 4.5107697 1 + 31 0.0859484 1 144 4.6374145 1 + 32 0.0940456 1 145 4.8349117 1 + 33 0.1099568 1 146 0.0307860 2 + 34 0.1175325 1 147 0.0817318 2 + 35 0.1223927 1 148 0.0859484 2 + 36 0.1374749 1 149 0.1099568 2 + 37 0.1407036 1 150 0.1175325 2 + 38 0.1434971 1 151 0.1277199 2 + 39 0.1447624 1 152 0.1407036 2 + 40 0.1550720 1 153 0.1434971 2 + 41 0.1740959 1 154 0.1524941 2 + 42 0.1821553 1 155 0.1550720 2 + 43 0.2090144 1 156 0.1740959 2 + 44 0.2322664 1 157 0.1821553 2 + 45 0.2375423 1 158 0.2322664 2 + 46 0.2520206 1 159 0.2545341 2 + 47 0.2545341 1 160 0.2999426 2 + 48 0.2716619 1 161 0.3221604 2 + 49 0.2999426 1 162 0.3563897 2 + 50 0.3053942 1 163 0.3601880 2 + 51 0.3221604 1 164 0.3797949 2 + 52 0.3289644 1 165 0.3854000 2 + 53 0.3414743 1 166 0.4529978 2 + 54 0.3601880 1 167 0.4883786 2 + 55 0.3796479 1 168 0.4955084 2 + 56 0.3797949 1 169 0.5139578 2 + 57 0.3854000 1 170 0.5523791 2 + 58 0.4176196 1 171 0.6025752 2 + 59 0.4529978 1 172 0.6134782 2 + 60 0.4604434 1 173 0.6674253 2 + 61 0.4883786 1 174 0.6798957 2 + 62 0.5130113 1 175 0.7294394 2 + 63 0.5139578 1 176 0.7491003 2 + 64 0.5523791 1 177 0.8351869 2 + 65 0.6025752 1 178 0.9130267 2 + 66 0.6089027 1 179 0.9413824 2 + 67 0.6134782 1 180 1.0098471 2 + 68 0.6473162 1 181 1.0237465 2 + 69 0.6674253 1 182 1.0779300 2 + 70 0.6765718 1 183 1.1260315 2 + 71 0.7294394 1 184 1.1621868 2 + 72 0.7407385 1 185 1.1846036 2 + 73 0.7491003 1 186 1.1952941 2 + 74 0.8019395 1 187 1.2030907 2 + 75 0.8351869 1 188 1.2496822 2 + 76 0.8933556 1 189 1.2840846 2 + 77 0.9068524 1 190 1.3172710 2 + 78 0.9130267 1 191 1.3480621 2 + 79 0.9413824 1 192 1.4302412 2 + 80 1.0098471 1 193 1.4474829 2 + 81 1.0162044 1 194 1.5254576 2 + 82 1.0454410 1 195 1.5559377 2 + 83 1.0779300 1 196 1.5755580 2 + 84 1.1306003 1 197 1.6536323 2 + 85 1.1621868 1 198 1.6623316 2 + 86 1.1843591 1 199 1.7084971 2 + 87 1.1846036 1 200 1.7271947 2 + 88 1.2030907 1 201 1.7679610 2 + 89 1.2496822 1 202 1.8470876 2 + 90 1.2713277 1 203 1.8607870 2 + 91 1.2840846 1 204 1.8760378 2 + 92 1.3172710 1 205 1.9430311 2 + 93 1.3480621 1 206 1.9537152 2 + 94 1.3483189 1 207 2.1004602 2 + 95 1.4230373 1 208 2.2285719 2 + 96 1.4302412 1 209 2.3611507 2 + 97 1.4474829 1 210 2.6209549 2 + 98 1.4754525 1 211 2.6847738 2 + 99 1.4850906 1 212 2.7739703 2 + 100 1.5254576 1 213 3.0861585 2 + 101 1.5755580 1 214 3.5928841 2 + 102 1.6412568 1 215 3.6011401 2 + 103 1.6621870 1 216 3.6365111 2 + 104 1.6623316 1 217 3.6488314 2 + 105 1.7084971 1 218 3.6611392 2 + 106 1.7271947 1 219 3.7584755 2 + 107 1.7679610 1 220 3.7759637 2 + 108 1.8470876 1 221 3.8031717 2 + 109 1.8607870 1 222 3.8308797 2 + 110 1.8760800 1 223 4.1292933 2 + 111 1.9130278 1 224 4.2694778 2 + 112 1.9430311 1 225 4.5107697 2 + 113 1.9537152 1 226 4.6725005 2 +------------------------------------------------------------------------ + -1.5074748287215356 -1.5052835006578613 -1.5052220082031424 -0.84432485037874283 -0.81009742239382787 -0.80594993043008289 -0.70795626070289297 -0.65993621316503848 -0.64435688822435766 -0.63970285975156893 -0.63330206277005563 -0.61874172613452072 -0.60287320553161095 -0.49632515060463134 -0.34030619786744709 -1.5052835006577867 -0.81009742239359950 -0.65993621316492990 -0.64435688822449200 -0.63455631622835040 -0.63330206276995182 -0.61874172613440670 -0.49632515060462135 -0.34030619786818100 8.4230182121045535E-003 2.7032753502177091E-002 3.0786030735549315E-002 3.7242716321622474E-002 8.1731787702223474E-002 8.1838854125387911E-002 8.5948392854499553E-002 9.4045557508350239E-002 0.10995676408543852 0.11753248748480329 0.12239274311713860 0.13747488501854327 0.14070364807602737 0.14349707972797859 0.14476237057394734 0.15507197455936228 0.17409591203641389 0.18215533629374847 0.20901444774846742 0.23226636330464923 0.23754234712264655 0.25202058511065956 0.25453409986236958 0.27166194709502134 0.29994261542214123 0.30539424459142683 0.32216043028764046 0.32896442245767815 0.34147434548328570 0.36018797457399526 0.37964792446170970 0.37979490175717673 0.38539995133414795 0.41761963931363227 0.45299779618553543 0.46044336514720641 0.48837861827379853 0.51301127971032745 0.51395784385106713 0.55237912947850853 0.60257522508774575 0.60890274480720752 0.61347815824808760 0.64731620765312636 0.66742529210638735 0.67657178288700726 0.72943944414080031 0.74073845715990183 0.74910034912179257 0.80193953590891853 0.83518685891126365 0.89335557828872381 0.90685240866424388 0.91302674932615335 0.94138238468467983 1.0098470766542345 1.0162043656791060 1.0454409561257327 1.0779299977004542 1.1306002964785822 1.1621868183536961 1.1843591189565197 1.1846036361132328 1.2030906740320042 1.2496822255062909 1.2713276919900911 1.2840845766400519 1.3172709921793402 1.3480621131369284 1.3483188865620965 1.4230372699643103 1.4302412406956337 1.4474828992870878 1.4754524502007371 1.4850906397884258 1.5254576123416570 1.5755579704609721 1.6412567588148630 1.6621870469674471 1.6623315736553061 1.7084971104407758 1.7271947312683122 1.7679609941656949 1.8470876267024425 1.8607870338865493 1.8760800002531928 1.9130278288395510 1.9430311151769353 1.9537152295321774 2.1004602287378211 2.1263367869898815 2.1862259708593963 2.2285718993746042 2.2852389216910027 2.3611507263974376 2.4775984442443049 2.6847738369159875 2.7739702954923229 2.8632563500375823 3.0019786641477424 3.0861585264569524 3.1292327736819772 3.2071227203481443 3.6011400525950781 3.6365111127817831 3.6384272054517810 3.6488314233782151 3.6611392127869355 3.6725739205701542 3.7504166362842732 3.7584754722572939 3.7759637016964955 3.8031716615983573 4.0788565620708193 4.1292932588648155 4.1691081110186845 4.2246431919994754 4.2694777675779667 4.5107696949888032 4.6374145398745421 4.8349117110140085 3.0786030735967838E-002 8.1731787682810475E-002 8.5948392848881019E-002 0.10995676408711991 0.11753248749147728 0.12771987024680156 0.14070364807833022 0.14349707970039999 0.15249410367878660 0.15507197456651176 0.17409591204069455 0.18215533646706486 0.23226636328820011 0.25453409974764796 0.29994261542653028 0.32216043029167624 0.35638966549886913 0.36018797457385859 0.37979490179842074 0.38539995146667072 0.45299779612884467 0.48837861821156642 0.49550844279625544 0.51395784373326148 0.55237912944029388 0.60257522506633787 0.61347815825748753 0.66742529195956490 0.67989565827877185 0.72943944412032447 0.74910034912751156 0.83518685892158873 0.91302674926320959 0.94138238468255053 1.0098470766729066 1.0237465276850020 1.0779299977604169 1.1260314991014395 1.1621868183009649 1.1846036361136818 1.1952941488276438 1.2030906740437302 1.2496822255041149 1.2840845766511080 1.3172709921743175 1.3480621130964279 1.4302412407618286 1.4474828992323778 1.5254576123447137 1.5559377400419814 1.5755579704876370 1.6536323236918340 1.6623315735668105 1.7084971104647637 1.7271947312890472 1.7679609941669707 1.8470876267265657 1.8607870338294628 1.8760378308589831 1.9430311151774751 1.9537152295418805 2.1004602286619325 2.2285718993843533 2.3611507264165392 2.6209549487723338 2.6847738369552654 2.7739702954980947 3.0861585263117717 3.5928841265899387 3.6011400525858313 3.6365111127887331 3.6488314233819077 3.6611392127881763 3.7584754722602405 3.7759637017095931 3.8031716615973878 3.8308796719753389 4.1292932588248412 4.2694777675783415 4.5107696949534519 4.6725004892273398 + @CHECKOUT-I, Total execution time (CPU/WALL): 781.67/ 170.90 seconds. +--executable xvtran finished with status 0 in 171.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306292 + PPPH 49807250 + PPHH 5892573 + PHPH 3088956 + PHHH 730796 + HHHH 22875 + + TOTAL 164848742 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243542770579 a.u. + E2(AA) = -0.285003893404 a.u. + E2(AB) = -1.272256250782 a.u. + E2(TOT) = -1.842264037590 a.u. + Total MP2 energy = -1715.085806808168 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.04708 [ 15 15 37 37]-0.04708 [ 15 24 37 152]-0.03447 +[ 24 15 152 37]-0.03447 [ 15 15 38 37]-0.02960 [ 15 15 37 38]-0.02960 +[ 24 24 153 152]-0.02960 [ 24 24 152 153]-0.02960 [ 24 24 152 150] 0.02877 +[ 24 24 150 152] 0.02877 [ 15 15 37 34] 0.02877 [ 15 15 34 37] 0.02877 +[ 24 14 152 33] 0.02787 [ 14 24 33 152] 0.02787 [ 23 15 149 37] 0.02787 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026738652. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 28.68/ 20.28 seconds. +--executable xintprc finished with status 0 in 20.49 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.842264037590 a.u. + The total correlation energy is -1.478727137169 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72878333E-01. + Largest element of DIIS residual : -0.72878333E-01. + The total correlation energy is -1.801935854262 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67786407E-01. + Largest element of DIIS residual : 0.17962634E-01. + The total correlation energy is -1.668917034936 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29060478E-01. + Largest element of DIIS residual : -0.13353563E-01. + The total correlation energy is -1.672721729943 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82808221E-02. + Largest element of DIIS residual : -0.59469922E-02. + The total correlation energy is -1.692406992277 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31542556E-02. + Largest element of DIIS residual : -0.29640600E-02. + The total correlation energy is -1.693572888116 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30411461E-02. + Largest element of DIIS residual : -0.22937849E-02. + The total correlation energy is -1.694508779515 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13009305E-02. + Largest element of DIIS residual : -0.67660581E-03. + The total correlation energy is -1.696395973366 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66460831E-03. + Largest element of DIIS residual : -0.41000566E-03. + The total correlation energy is -1.695938801182 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35757897E-03. + Largest element of DIIS residual : 0.27592589E-03. + The total correlation energy is -1.695798526089 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32519241E-03. + Largest element of DIIS residual : 0.97764076E-04. + The total correlation energy is -1.696020927741 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.79441938E-04. + Largest element of DIIS residual : 0.79080049E-04. + The total correlation energy is -1.695925325235 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52245727E-04. + Largest element of DIIS residual : 0.34114033E-04. + The total correlation energy is -1.695942059472 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26748079E-04. + Largest element of DIIS residual : 0.16309471E-04. + The total correlation energy is -1.695966888047 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15222368E-04. + Largest element of DIIS residual : 0.11921656E-04. + The total correlation energy is -1.695952377590 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12214856E-04. + Largest element of DIIS residual : 0.99741833E-05. + The total correlation energy is -1.695949605739 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10564547E-04. + Largest element of DIIS residual : -0.63613616E-05. + The total correlation energy is -1.695954905273 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.77742722E-05. + Largest element of DIIS residual : 0.77764163E-05. + The total correlation energy is -1.695947036500 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.30583086E-05. + Largest element of DIIS residual : -0.22809352E-05. + The total correlation energy is -1.695947630656 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.30650168E-05. + Largest element of DIIS residual : -0.18862374E-05. + The total correlation energy is -1.695947970498 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12292126E-05. + Largest element of DIIS residual : -0.12144984E-05. + The total correlation energy is -1.695945985211 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10467353E-05. + Largest element of DIIS residual : -0.76214305E-06. + The total correlation energy is -1.695945617441 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.68728775E-06. + Largest element of DIIS residual : -0.52602732E-06. + The total correlation energy is -1.695945742089 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36548571E-06. + Largest element of DIIS residual : 0.22080915E-06. + The total correlation energy is -1.695945365919 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.25729558E-06. + Largest element of DIIS residual : -0.30748552E-06. + The total correlation energy is -1.695945438202 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18011710E-06. + Largest element of DIIS residual : 0.58777655E-07. + The total correlation energy is -1.695945487327 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54677303E-07. + Largest element of DIIS residual : -0.66240283E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695945456406 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08483 [ 14 33 ]-0.08483 [ 23 148 ] 0.07147 +[ 14 31 ] 0.07147 [ 13 48 ] 0.06446 [ 13 45 ]-0.05871 +[ 14 34 ] 0.05705 [ 23 150 ] 0.05705 [ 13 52 ]-0.05571 +[ 18 149 ]-0.05195 [ 8 33 ]-0.05195 [ 13 28 ] 0.05125 +[ 20 151 ] 0.04919 [ 13 25 ]-0.04916 [ 13 58 ]-0.04653 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3081565850. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.03432 [ 15 15 37 37]-0.03432 [ 20 20 151 151]-0.02698 +[ 23 23 149 149]-0.02621 [ 14 14 33 33]-0.02621 [ 19 19 151 151]-0.02391 +[ 9 9 151 151]-0.02391 [ 15 15 38 37]-0.02152 [ 15 15 37 38]-0.02152 +[ 24 24 153 152]-0.02152 [ 24 24 152 153]-0.02152 [ 24 24 152 150] 0.02118 +[ 24 24 150 152] 0.02118 [ 15 15 37 34] 0.02118 [ 15 15 34 37] 0.02118 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6930956958. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.842264037590 -1715.085806808168 DIIS + 1 -1.478727137169 -1714.722269907747 DIIS + 2 -1.801935854262 -1715.045478624841 DIIS + 3 -1.668917034936 -1714.912459805515 DIIS + 4 -1.672721729943 -1714.916264500521 DIIS + 5 -1.692406992277 -1714.935949762855 DIIS + 6 -1.693572888116 -1714.937115658694 DIIS + 7 -1.694508779515 -1714.938051550093 DIIS + 8 -1.696395973366 -1714.939938743944 DIIS + 9 -1.695938801182 -1714.939481571760 DIIS + 10 -1.695798526089 -1714.939341296668 DIIS + 11 -1.696020927741 -1714.939563698320 DIIS + 12 -1.695925325235 -1714.939468095813 DIIS + 13 -1.695942059472 -1714.939484830051 DIIS + 14 -1.695966888047 -1714.939509658625 DIIS + 15 -1.695952377590 -1714.939495148169 DIIS + 16 -1.695949605739 -1714.939492376318 DIIS + 17 -1.695954905273 -1714.939497675851 DIIS + 18 -1.695947036500 -1714.939489807078 DIIS + 19 -1.695947630656 -1714.939490401235 DIIS + 20 -1.695947970498 -1714.939490741077 DIIS + 21 -1.695945985211 -1714.939488755789 DIIS + 22 -1.695945617441 -1714.939488388020 DIIS + 23 -1.695945742089 -1714.939488512667 DIIS + 24 -1.695945365919 -1714.939488136498 DIIS + 25 -1.695945438202 -1714.939488208780 DIIS + 26 -1.695945456406 -1714.939488226985 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939488226985 + E(CCSD + T(CCSD)) = -1715.083084927248 + E(CCSD(T)) = -1715.048731586111 + @CHECKOUT-I, Total execution time (CPU/WALL): 131862.26/ 4292.20 seconds. +--executable xvcc finished with status 0 in 4292.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47957553E-01. + Largest element of DIIS residual : 0.47957553E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46561892E-01. + Largest element of DIIS residual : -0.73017084E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53928361E-02. + Largest element of DIIS residual : 0.22487906E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12677035E-02. + Largest element of DIIS residual : -0.14830366E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71182858E-03. + Largest element of DIIS residual : 0.54323612E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45624159E-03. + Largest element of DIIS residual : -0.37690805E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17574217E-03. + Largest element of DIIS residual : -0.17593651E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10450713E-03. + Largest element of DIIS residual : 0.10238697E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75811413E-04. + Largest element of DIIS residual : 0.56026410E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32023020E-04. + Largest element of DIIS residual : 0.20775247E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24080707E-04. + Largest element of DIIS residual : 0.18960356E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91599690E-05. + Largest element of DIIS residual : 0.78904875E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.91009414E-05. + Largest element of DIIS residual : 0.43972335E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30968278E-05. + Largest element of DIIS residual : -0.26397064E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17347935E-05. + Largest element of DIIS residual : 0.15460648E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13139373E-05. + Largest element of DIIS residual : 0.95842942E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73189733E-06. + Largest element of DIIS residual : 0.54927388E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58702299E-06. + Largest element of DIIS residual : 0.45788299E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28207128E-06. + Largest element of DIIS residual : -0.24895680E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27803912E-06. + Largest element of DIIS residual : 0.15999664E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10288465E-06. + Largest element of DIIS residual : -0.90332906E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4960.16/ 263.87 seconds. +--executable xlambda finished with status 0 in 264.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243542770578642 0.0000000000D+00 + + + calling reload -8919226594278 -8919226594521 -8919226519589 -8919226460540 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000725 + E(SCF)= -1713.243542770578642 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3627938033 -7112.0431886766 A1 A' (1) + 2 2 -31.9334301642 -868.9528114743 A1 A' (1) + 3 3 -27.4192699059 -746.1162659585 A1 A' (1) + 4 150 -27.4092714469 -745.8441940574 E A'' (2) + 5 4 -27.4092714469 -745.8441940574 E A' (1) + 6 5 -20.6750648395 -562.5971161662 A1 A' (1) + 7 151 -20.6724370323 -562.5256098996 A'' (2) + 8 6 -20.6724370323 -562.5256098996 A' (1) + 9 7 -20.6724366839 -562.5256004177 A' (1) + 10 8 -11.4010168776 -310.2374414065 A1 A' (1) + 11 9 -11.4008459897 -310.2327913098 A' (1) + 12 152 -11.4008425765 -310.2326984313 A'' (2) + 13 10 -11.4008425765 -310.2326984313 A' (1) + 14 11 -4.1255551353 -112.2620625240 A1 A' (1) + 15 12 -2.7145581085 -73.8668814520 A1 A' (1) + 16 153 -2.7026211974 -73.5420615863 E A'' (2) + 17 13 -2.7026211974 -73.5420615863 E A' (1) + 18 14 -1.5074748287 -41.0204755302 A1 A' (1) + 19 15 -1.5052835007 -40.9608464621 E A' (1) + 20 154 -1.5052835007 -40.9608464621 E A'' (2) + 21 16 -1.5052220082 -40.9591731673 A1 A' (1) + 22 17 -0.8443248504 -22.9752472178 A1 A' (1) + 23 18 -0.8100974224 -22.0438715521 E A' (1) + 24 155 -0.8100974224 -22.0438715521 E A'' (2) + 25 19 -0.8059499304 -21.9310125581 A1 A' (1) + 26 20 -0.7079562607 -19.2644692404 A1 A' (1) + 27 21 -0.6599362132 -17.9577773160 E A' (1) + 28 156 -0.6599362132 -17.9577773160 E A'' (2) + 29 157 -0.6443568882 -17.5338423319 E A'' (2) + 30 22 -0.6443568882 -17.5338423319 E A' (1) + 31 23 -0.6397028598 -17.4071997788 A1 A' (1) + 32 158 -0.6345563162 -17.2671552098 A2 A'' (2) + 33 24 -0.6333020628 -17.2330252380 E A' (1) + 34 159 -0.6333020628 -17.2330252380 E A'' (2) + 35 25 -0.6187417261 -16.8368183354 E A' (1) + 36 160 -0.6187417261 -16.8368183354 E A'' (2) + 37 26 -0.6028732055 -16.4050139373 A1 A' (1) + 38 27 -0.4963251506 -13.5056939642 E A' (1) + 39 161 -0.4963251506 -13.5056939642 E A'' (2) + 40 162 -0.3403061979 -9.2602024236 E A'' (2) + 41 28 -0.3403061979 -9.2602024236 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084230182 0.2292019780 A1 A' (1) + 43 30 0.0270327535 0.7355986199 A1 A' (1) + 44 31 0.0307860307 0.8377304857 E A' (1) + 45 163 0.0307860307 0.8377304857 E A'' (2) + 46 32 0.0372427163 1.0134258327 A1 A' (1) + 47 164 0.0817317877 2.2240350106 E A'' (2) + 48 33 0.0817317877 2.2240350111 E A' (1) + 49 34 0.0818388541 2.2269484366 A1 A' (1) + 50 165 0.0859483928 2.3387746704 E A'' (2) + 51 35 0.0859483929 2.3387746706 E A' (1) + 52 36 0.0940455575 2.5591097224 A1 A' (1) + 53 37 0.1099567641 2.9920756650 E A' (1) + 54 166 0.1099567641 2.9920756650 E A'' (2) + 55 38 0.1175324875 3.1982215789 E A' (1) + 56 167 0.1175324875 3.1982215791 E A'' (2) + 57 39 0.1223927431 3.3304758583 A1 A' (1) + 58 168 0.1277198702 3.4754343571 A2 A'' (2) + 59 40 0.1374748850 3.7408818041 A1 A' (1) + 60 41 0.1407036481 3.8287409136 E A' (1) + 61 169 0.1407036481 3.8287409136 E A'' (2) + 62 170 0.1434970797 3.9047540525 E A'' (2) + 63 42 0.1434970797 3.9047540533 E A' (1) + 64 43 0.1447623706 3.9391843676 A1 A' (1) + 65 171 0.1524941037 4.1495755214 A2 A'' (2) + 66 44 0.1550719746 4.2197229543 E A' (1) + 67 172 0.1550719746 4.2197229545 E A'' (2) + 68 45 0.1740959120 4.7373906108 E A' (1) + 69 173 0.1740959120 4.7373906109 E A'' (2) + 70 46 0.1821553363 4.9566986942 E A' (1) + 71 174 0.1821553365 4.9566986990 E A'' (2) + 72 47 0.2090144477 5.6875722738 A1 A' (1) + 73 175 0.2322663633 6.3202890624 E A'' (2) + 74 48 0.2322663633 6.3202890628 E A' (1) + 75 49 0.2375423471 6.4638558813 A1 A' (1) + 76 50 0.2520205851 6.8578287661 A1 A' (1) + 77 176 0.2545340997 6.9262249766 E A'' (2) + 78 51 0.2545340999 6.9262249797 E A' (1) + 79 52 0.2716619471 7.3922973976 A1 A' (1) + 80 53 0.2999426154 8.1618535063 E A' (1) + 81 177 0.2999426154 8.1618535064 E A'' (2) + 82 54 0.3053942446 8.3101998777 A1 A' (1) + 83 55 0.3221604303 8.7664309849 E A' (1) + 84 178 0.3221604303 8.7664309850 E A'' (2) + 85 56 0.3289644225 8.9515770245 A1 A' (1) + 86 57 0.3414743455 9.2919893362 A1 A' (1) + 87 179 0.3563896655 9.6978558277 A2 A'' (2) + 88 180 0.3601879746 9.8012130722 E A'' (2) + 89 58 0.3601879746 9.8012130722 E A' (1) + 90 59 0.3796479245 10.3307452295 A1 A' (1) + 91 60 0.3797949018 10.3347446851 E A' (1) + 92 181 0.3797949018 10.3347446862 E A'' (2) + 93 61 0.3853999513 10.4872658381 E A' (1) + 94 182 0.3853999515 10.4872658417 E A'' (2) + 95 62 0.4176196393 11.3640081207 A1 A' (1) + 96 183 0.4529977961 12.3266967098 E A'' (2) + 97 63 0.4529977962 12.3266967114 E A' (1) + 98 64 0.4604433651 12.5293009430 A1 A' (1) + 99 184 0.4883786182 13.2894578245 E A'' (2) + 100 65 0.4883786183 13.2894578262 E A' (1) + 101 185 0.4955084428 13.4834702149 A2 A'' (2) + 102 66 0.5130112797 13.9597466207 A1 A' (1) + 103 186 0.5139578437 13.9855039373 E A'' (2) + 104 67 0.5139578439 13.9855039405 E A' (1) + 105 187 0.5523791294 15.0310002734 E A'' (2) + 106 68 0.5523791295 15.0310002744 E A' (1) + 107 188 0.6025752251 16.3969054766 E A'' (2) + 108 69 0.6025752251 16.3969054772 E A' (1) + 109 70 0.6089027448 16.5690860423 A1 A' (1) + 110 71 0.6134781582 16.6935893716 E A' (1) + 111 189 0.6134781583 16.6935893719 E A'' (2) + 112 72 0.6473162077 17.6143695075 A1 A' (1) + 113 190 0.6674252920 18.1615655104 E A'' (2) + 114 73 0.6674252921 18.1615655144 E A' (1) + 115 74 0.6765717829 18.4104541818 A1 A' (1) + 116 191 0.6798956583 18.5009014294 A2 A'' (2) + 117 192 0.7294394441 19.8490563810 E A'' (2) + 118 75 0.7294394441 19.8490563816 E A' (1) + 119 76 0.7407384572 20.1565181569 A1 A' (1) + 120 77 0.7491003491 20.3840568050 E A' (1) + 121 193 0.7491003491 20.3840568052 E A'' (2) + 122 78 0.8019395359 21.8218841752 A1 A' (1) + 123 79 0.8351868589 22.7265898285 E A' (1) + 124 194 0.8351868589 22.7265898288 E A'' (2) + 125 80 0.8933555783 24.3094411533 A1 A' (1) + 126 81 0.9068524087 24.6767085794 A1 A' (1) + 127 195 0.9130267493 24.8447209287 E A'' (2) + 128 82 0.9130267493 24.8447209304 E A' (1) + 129 196 0.9413823847 25.6163169956 E A'' (2) + 130 83 0.9413823847 25.6163169957 E A' (1) + 131 84 1.0098470767 27.4793359782 E A' (1) + 132 197 1.0098470767 27.4793359787 E A'' (2) + 133 85 1.0162043657 27.6523266072 A1 A' (1) + 134 198 1.0237465277 27.8575592693 A2 A'' (2) + 135 86 1.0454409561 28.4478946792 A1 A' (1) + 136 87 1.0779299977 29.3319664458 E A' (1) + 137 199 1.0779299978 29.3319664474 E A'' (2) + 138 200 1.1260314991 30.6408748425 A2 A'' (2) + 139 88 1.1306002965 30.7651981396 A1 A' (1) + 140 201 1.1621868183 31.6247110952 E A'' (2) + 141 89 1.1621868184 31.6247110966 E A' (1) + 142 90 1.1843591190 32.2280500692 A1 A' (1) + 143 91 1.1846036361 32.2347037193 E A' (1) + 144 202 1.1846036361 32.2347037193 E A'' (2) + 145 203 1.1952941488 32.5256073595 A2 A'' (2) + 146 92 1.2030906740 32.7377615960 E A' (1) + 147 204 1.2030906740 32.7377615964 E A'' (2) + 148 205 1.2496822255 34.0055821664 E A'' (2) + 149 93 1.2496822255 34.0055821664 E A' (1) + 150 94 1.2713276920 34.5945852538 A1 A' (1) + 151 95 1.2840845766 34.9417177330 E A' (1) + 152 206 1.2840845767 34.9417177333 E A'' (2) + 153 207 1.3172709922 35.8447660098 E A'' (2) + 154 96 1.3172709922 35.8447660099 E A' (1) + 155 208 1.3480621131 36.6826350065 E A'' (2) + 156 97 1.3480621131 36.6826350076 E A' (1) + 157 98 1.3483188866 36.6896221677 A1 A' (1) + 158 99 1.4230372700 38.7228127455 A1 A' (1) + 159 100 1.4302412407 38.9188427551 E A' (1) + 160 209 1.4302412408 38.9188427569 E A'' (2) + 161 210 1.4474828992 39.3880121360 E A'' (2) + 162 101 1.4474828993 39.3880121374 E A' (1) + 163 102 1.4754524502 40.1491023109 A1 A' (1) + 164 103 1.4850906398 40.4113707830 A1 A' (1) + 165 104 1.5254576123 41.5098119499 E A' (1) + 166 211 1.5254576123 41.5098119500 E A'' (2) + 167 212 1.5559377400 42.3392183908 A2 A'' (2) + 168 105 1.5755579705 42.8731120031 E A' (1) + 169 213 1.5755579705 42.8731120039 E A'' (2) + 170 106 1.6412567588 44.6608669220 A1 A' (1) + 171 214 1.6536323237 44.9976231626 A2 A'' (2) + 172 107 1.6621870470 45.2304090175 A1 A' (1) + 173 215 1.6623315736 45.2343417863 E A'' (2) + 174 108 1.6623315737 45.2343417887 E A' (1) + 175 109 1.7084971104 46.4905699100 E A' (1) + 176 216 1.7084971105 46.4905699106 E A'' (2) + 177 110 1.7271947313 46.9993580390 E A' (1) + 178 217 1.7271947313 46.9993580396 E A'' (2) + 179 111 1.7679609942 48.1086644485 E A' (1) + 180 218 1.7679609942 48.1086644485 E A'' (2) + 181 112 1.8470876267 50.2618095836 E A' (1) + 182 219 1.8470876267 50.2618095843 E A'' (2) + 183 220 1.8607870338 50.6345894033 E A'' (2) + 184 113 1.8607870339 50.6345894048 E A' (1) + 185 221 1.8760378309 51.0495846884 A2 A'' (2) + 186 114 1.8760800003 51.0507321760 A1 A' (1) + 187 115 1.9130278288 52.0561337054 A1 A' (1) + 188 116 1.9430311152 52.8725646332 E A' (1) + 189 222 1.9430311152 52.8725646332 E A'' (2) + 190 117 1.9537152295 53.1632941652 E A' (1) + 191 223 1.9537152295 53.1632941655 E A'' (2) + 192 224 2.1004602287 57.1564285986 E A'' (2) + 193 118 2.1004602287 57.1564286006 E A' (1) + 194 119 2.1263367870 57.8605655483 A1 A' (1) + 195 120 2.1862259709 59.4902330921 A1 A' (1) + 196 121 2.2285718994 60.6425243883 E A' (1) + 197 225 2.2285718994 60.6425243886 E A'' (2) + 198 122 2.2852389217 62.1845124587 A1 A' (1) + 199 123 2.3611507264 64.2501776812 E A' (1) + 200 226 2.3611507264 64.2501776817 E A'' (2) + 201 124 2.4775984442 67.4188811776 A1 A' (1) + 202 227 2.6209549488 71.3198099852 A2 A'' (2) + 203 125 2.6847738369 73.0564102186 E A' (1) + 204 228 2.6847738370 73.0564102197 E A'' (2) + 205 126 2.7739702955 75.4835692509 E A' (1) + 206 229 2.7739702955 75.4835692510 E A'' (2) + 207 127 2.8632563500 77.9131663134 A1 A' (1) + 208 128 3.0019786641 81.6879923887 A1 A' (1) + 209 230 3.0861585263 83.9786428926 E A'' (2) + 210 129 3.0861585265 83.9786428966 E A' (1) + 211 130 3.1292327737 85.1507527525 A1 A' (1) + 212 131 3.2071227203 87.2702459542 A1 A' (1) + 213 231 3.5928841266 97.7673474804 A2 A'' (2) + 214 232 3.6011400526 97.9920026480 E A'' (2) + 215 132 3.6011400526 97.9920026483 E A' (1) + 216 133 3.6365111128 98.9544981283 E A' (1) + 217 233 3.6365111128 98.9544981285 E A'' (2) + 218 134 3.6384272055 99.0066376605 A1 A' (1) + 219 135 3.6488314234 99.2897508235 E A' (1) + 220 234 3.6488314234 99.2897508236 E A'' (2) + 221 136 3.6611392128 99.6246627999 E A' (1) + 222 235 3.6611392128 99.6246628000 E A'' (2) + 223 137 3.6725739206 99.9358170175 A1 A' (1) + 224 138 3.7504166363 102.0540249997 A1 A' (1) + 225 139 3.7584754723 102.2733170751 E A' (1) + 226 236 3.7584754723 102.2733170752 E A'' (2) + 227 140 3.7759637017 102.7491959913 E A' (1) + 228 237 3.7759637017 102.7491959917 E A'' (2) + 229 238 3.8031716616 103.4895622197 E A'' (2) + 230 141 3.8031716616 103.4895622198 E A' (1) + 231 239 3.8308796720 104.2435355134 A2 A'' (2) + 232 142 4.0788565621 110.9913297441 A1 A' (1) + 233 240 4.1292932588 112.3637820369 E A'' (2) + 234 143 4.1292932589 112.3637820380 E A' (1) + 235 144 4.1691081110 113.4471992450 A1 A' (1) + 236 145 4.2246431920 114.9583856257 A1 A' (1) + 237 146 4.2694777676 116.1783964513 E A' (1) + 238 241 4.2694777676 116.1783964514 E A'' (2) + 239 242 4.5107696950 122.7442835985 E A'' (2) + 240 147 4.5107696950 122.7442835994 E A' (1) + 241 148 4.6374145399 126.1904650293 A1 A' (1) + 242 243 4.6725004892 127.1452022491 A2 A'' (2) + 243 149 4.8349117110 131.5646362736 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 16.27/ 3.84 seconds. +--executable xvscf finished with status 0 in 3.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337436 AO integrals were read. + 72407375 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48065038 AO integrals were read. + 49891832 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94271192 AO integrals were read. + 98083051 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3627938 1 123 1.7271947 1 + 2 -31.9334302 1 124 1.7679610 1 + 3 -27.4192699 1 125 1.8470876 1 + 4 -27.4092714 1 126 1.8607870 1 + 5 -20.6750648 1 127 1.8760800 1 + 6 -20.6724370 1 128 1.9130278 1 + 7 -20.6724367 1 129 1.9430311 1 + 8 -11.4010169 1 130 1.9537152 1 + 9 -11.4008460 1 131 2.1004602 1 + 10 -11.4008426 1 132 2.1263368 1 + 11 -4.1255551 1 133 2.1862260 1 + 12 -2.7145581 1 134 2.2285719 1 + 13 -2.7026212 1 135 2.2852389 1 + 14 -1.5074748 1 136 2.3611507 1 + 15 -1.5052835 1 137 2.4775984 1 + 16 -1.5052220 1 138 2.6847738 1 + 17 -0.8443249 1 139 2.7739703 1 + 18 -0.8100974 1 140 2.8632564 1 + 19 -0.8059499 1 141 3.0019787 1 + 20 -0.7079563 1 142 3.0861585 1 + 21 -0.6599362 1 143 3.1292328 1 + 22 -0.6443569 1 144 3.2071227 1 + 23 -0.6397029 1 145 3.6011401 1 + 24 -0.6333021 1 146 3.6365111 1 + 25 -0.6187417 1 147 3.6384272 1 + 26 -0.6028732 1 148 3.6488314 1 + 27 -0.4963252 1 149 3.6611392 1 + 28 -0.3403062 1 150 3.6725739 1 + 29 -27.4092714 2 151 3.7504166 1 + 30 -20.6724370 2 152 3.7584755 1 + 31 -11.4008426 2 153 3.7759637 1 + 32 -2.7026212 2 154 3.8031717 1 + 33 -1.5052835 2 155 4.0788566 1 + 34 -0.8100974 2 156 4.1292933 1 + 35 -0.6599362 2 157 4.1691081 1 + 36 -0.6443569 2 158 4.2246432 1 + 37 -0.6345563 2 159 4.2694778 1 + 38 -0.6333021 2 160 4.5107697 1 + 39 -0.6187417 2 161 4.6374145 1 + 40 -0.4963252 2 162 4.8349117 1 + 41 -0.3403062 2 163 0.0307860 2 + 42 0.0084230 1 164 0.0817318 2 + 43 0.0270328 1 165 0.0859484 2 + 44 0.0307860 1 166 0.1099568 2 + 45 0.0372427 1 167 0.1175325 2 + 46 0.0817318 1 168 0.1277199 2 + 47 0.0818389 1 169 0.1407036 2 + 48 0.0859484 1 170 0.1434971 2 + 49 0.0940456 1 171 0.1524941 2 + 50 0.1099568 1 172 0.1550720 2 + 51 0.1175325 1 173 0.1740959 2 + 52 0.1223927 1 174 0.1821553 2 + 53 0.1374749 1 175 0.2322664 2 + 54 0.1407036 1 176 0.2545341 2 + 55 0.1434971 1 177 0.2999426 2 + 56 0.1447624 1 178 0.3221604 2 + 57 0.1550720 1 179 0.3563897 2 + 58 0.1740959 1 180 0.3601880 2 + 59 0.1821553 1 181 0.3797949 2 + 60 0.2090144 1 182 0.3854000 2 + 61 0.2322664 1 183 0.4529978 2 + 62 0.2375423 1 184 0.4883786 2 + 63 0.2520206 1 185 0.4955084 2 + 64 0.2545341 1 186 0.5139578 2 + 65 0.2716619 1 187 0.5523791 2 + 66 0.2999426 1 188 0.6025752 2 + 67 0.3053942 1 189 0.6134782 2 + 68 0.3221604 1 190 0.6674253 2 + 69 0.3289644 1 191 0.6798957 2 + 70 0.3414743 1 192 0.7294394 2 + 71 0.3601880 1 193 0.7491003 2 + 72 0.3796479 1 194 0.8351869 2 + 73 0.3797949 1 195 0.9130267 2 + 74 0.3854000 1 196 0.9413824 2 + 75 0.4176196 1 197 1.0098471 2 + 76 0.4529978 1 198 1.0237465 2 + 77 0.4604434 1 199 1.0779300 2 + 78 0.4883786 1 200 1.1260315 2 + 79 0.5130113 1 201 1.1621868 2 + 80 0.5139578 1 202 1.1846036 2 + 81 0.5523791 1 203 1.1952941 2 + 82 0.6025752 1 204 1.2030907 2 + 83 0.6089027 1 205 1.2496822 2 + 84 0.6134782 1 206 1.2840846 2 + 85 0.6473162 1 207 1.3172710 2 + 86 0.6674253 1 208 1.3480621 2 + 87 0.6765718 1 209 1.4302412 2 + 88 0.7294394 1 210 1.4474829 2 + 89 0.7407385 1 211 1.5254576 2 + 90 0.7491003 1 212 1.5559377 2 + 91 0.8019395 1 213 1.5755580 2 + 92 0.8351869 1 214 1.6536323 2 + 93 0.8933556 1 215 1.6623316 2 + 94 0.9068524 1 216 1.7084971 2 + 95 0.9130267 1 217 1.7271947 2 + 96 0.9413824 1 218 1.7679610 2 + 97 1.0098471 1 219 1.8470876 2 + 98 1.0162044 1 220 1.8607870 2 + 99 1.0454410 1 221 1.8760378 2 + 100 1.0779300 1 222 1.9430311 2 + 101 1.1306003 1 223 1.9537152 2 + 102 1.1621868 1 224 2.1004602 2 + 103 1.1843591 1 225 2.2285719 2 + 104 1.1846036 1 226 2.3611507 2 + 105 1.2030907 1 227 2.6209549 2 + 106 1.2496822 1 228 2.6847738 2 + 107 1.2713277 1 229 2.7739703 2 + 108 1.2840846 1 230 3.0861585 2 + 109 1.3172710 1 231 3.5928841 2 + 110 1.3480621 1 232 3.6011401 2 + 111 1.3483189 1 233 3.6365111 2 + 112 1.4230373 1 234 3.6488314 2 + 113 1.4302412 1 235 3.6611392 2 + 114 1.4474829 1 236 3.7584755 2 + 115 1.4754525 1 237 3.7759637 2 + 116 1.4850906 1 238 3.8031717 2 + 117 1.5254576 1 239 3.8308797 2 + 118 1.5755580 1 240 4.1292933 2 + 119 1.6412568 1 241 4.2694778 2 + 120 1.6621870 1 242 4.5107697 2 + 121 1.6623316 1 243 4.6725005 2 + 122 1.7084971 1 +------------------------------------------------------------------------ + -261.36279380329665 -31.933430164168527 -27.419269905935636 -27.409271446941226 -20.675064839452290 -20.672437032347656 -20.672436683896287 -11.401016877610793 -11.400845989688285 -11.400842576465640 -4.1255551352815774 -2.7145581085026160 -2.7026211973573613 -1.5074748287215356 -1.5052835006578613 -1.5052220082031424 -0.84432485037874283 -0.81009742239382787 -0.80594993043008289 -0.70795626070289297 -0.65993621316503848 -0.64435688822435766 -0.63970285975156893 -0.63330206277005563 -0.61874172613452072 -0.60287320553161095 -0.49632515060463134 -0.34030619786744709 -27.409271446941908 -20.672437032348007 -11.400842576465649 -2.7026211973578302 -1.5052835006577867 -0.81009742239359950 -0.65993621316492990 -0.64435688822449200 -0.63455631622835040 -0.63330206276995182 -0.61874172613440670 -0.49632515060462135 -0.34030619786818100 8.4230182121045535E-003 2.7032753502177091E-002 3.0786030735549315E-002 3.7242716321622474E-002 8.1731787702223474E-002 8.1838854125387911E-002 8.5948392854499553E-002 9.4045557508350239E-002 0.10995676408543852 0.11753248748480329 0.12239274311713860 0.13747488501854327 0.14070364807602737 0.14349707972797859 0.14476237057394734 0.15507197455936228 0.17409591203641389 0.18215533629374847 0.20901444774846742 0.23226636330464923 0.23754234712264655 0.25202058511065956 0.25453409986236958 0.27166194709502134 0.29994261542214123 0.30539424459142683 0.32216043028764046 0.32896442245767815 0.34147434548328570 0.36018797457399526 0.37964792446170970 0.37979490175717673 0.38539995133414795 0.41761963931363227 0.45299779618553543 0.46044336514720641 0.48837861827379853 0.51301127971032745 0.51395784385106713 0.55237912947850853 0.60257522508774575 0.60890274480720752 0.61347815824808760 0.64731620765312636 0.66742529210638735 0.67657178288700726 0.72943944414080031 0.74073845715990183 0.74910034912179257 0.80193953590891853 0.83518685891126365 0.89335557828872381 0.90685240866424388 0.91302674932615335 0.94138238468467983 1.0098470766542345 1.0162043656791060 1.0454409561257327 1.0779299977004542 1.1306002964785822 1.1621868183536961 1.1843591189565197 1.1846036361132328 1.2030906740320042 1.2496822255062909 1.2713276919900911 1.2840845766400519 1.3172709921793402 1.3480621131369284 1.3483188865620965 1.4230372699643103 1.4302412406956337 1.4474828992870878 1.4754524502007371 1.4850906397884258 1.5254576123416570 1.5755579704609721 1.6412567588148630 1.6621870469674471 1.6623315736553061 1.7084971104407758 1.7271947312683122 1.7679609941656949 1.8470876267024425 1.8607870338865493 1.8760800002531928 1.9130278288395510 1.9430311151769353 1.9537152295321774 2.1004602287378211 2.1263367869898815 2.1862259708593963 2.2285718993746042 2.2852389216910027 2.3611507263974376 2.4775984442443049 2.6847738369159875 2.7739702954923229 2.8632563500375823 3.0019786641477424 3.0861585264569524 3.1292327736819772 3.2071227203481443 3.6011400525950781 3.6365111127817831 3.6384272054517810 3.6488314233782151 3.6611392127869355 3.6725739205701542 3.7504166362842732 3.7584754722572939 3.7759637016964955 3.8031716615983573 4.0788565620708193 4.1292932588648155 4.1691081110186845 4.2246431919994754 4.2694777675779667 4.5107696949888032 4.6374145398745421 4.8349117110140085 3.0786030735967838E-002 8.1731787682810475E-002 8.5948392848881019E-002 0.10995676408711991 0.11753248749147728 0.12771987024680156 0.14070364807833022 0.14349707970039999 0.15249410367878660 0.15507197456651176 0.17409591204069455 0.18215533646706486 0.23226636328820011 0.25453409974764796 0.29994261542653028 0.32216043029167624 0.35638966549886913 0.36018797457385859 0.37979490179842074 0.38539995146667072 0.45299779612884467 0.48837861821156642 0.49550844279625544 0.51395784373326148 0.55237912944029388 0.60257522506633787 0.61347815825748753 0.66742529195956490 0.67989565827877185 0.72943944412032447 0.74910034912751156 0.83518685892158873 0.91302674926320959 0.94138238468255053 1.0098470766729066 1.0237465276850020 1.0779299977604169 1.1260314991014395 1.1621868183009649 1.1846036361136818 1.1952941488276438 1.2030906740437302 1.2496822255041149 1.2840845766511080 1.3172709921743175 1.3480621130964279 1.4302412407618286 1.4474828992323778 1.5254576123447137 1.5559377400419814 1.5755579704876370 1.6536323236918340 1.6623315735668105 1.7084971104647637 1.7271947312890472 1.7679609941669707 1.8470876267265657 1.8607870338294628 1.8760378308589831 1.9430311151774751 1.9537152295418805 2.1004602286619325 2.2285718993843533 2.3611507264165392 2.6209549487723338 2.6847738369552654 2.7739702954980947 3.0861585263117717 3.5928841265899387 3.6011400525858313 3.6365111127887331 3.6488314233819077 3.6611392127881763 3.7584754722602405 3.7759637017095931 3.8031716615973878 3.8308796719753389 4.1292932588248412 4.2694777675783415 4.5107696949534519 4.6725004892273398 + @CHECKOUT-I, Total execution time (CPU/WALL): 908.71/ 191.16 seconds. +--executable xvtran finished with status 0 in 191.24 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306292 + PPPH 85170103 + PPHH 17237613 + PHPH 8881806 + PHHH 3598113 + HHHH 188331 + + TOTAL 220382258 + @CHECKOUT-I, Total execution time (CPU/WALL): 35.87/ 32.61 seconds. +--executable xintprc finished with status 0 in 32.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.61/ 6.62 seconds. +--executable xfillfc finished with status 0 in 6.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96259 1.96259 1.96258 + 1.96126 1.95089 1.93934 1.93934 1.93846 1.93846 1.93634 1.93555 + 1.93555 1.93114 1.92989 1.92989 1.91393 1.90342 1.90342 1.87244 + 1.87244 0.12267 0.12267 0.10357 0.10357 0.08821 0.08008 0.07080 + 0.06826 0.06826 0.02826 0.02671 0.02671 0.02440 0.02380 0.02380 + 0.02135 0.01809 0.01809 0.01308 0.01300 0.01300 0.01255 0.01240 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00894 + 0.00876 0.00876 0.00843 0.00834 0.00834 0.00769 0.00769 0.00765 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00518 0.00518 0.00472 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00319 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00232 0.00232 + 0.00210 0.00210 0.00209 0.00205 0.00205 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00103 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1034.18/ 145.50 seconds. +--executable xdens finished with status 0 in 145.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 55.67/ 42.35 seconds. +--executable xanti finished with status 0 in 42.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 977.04/ 32.73 seconds. +--executable xbcktrn finished with status 0 in 32.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3453905768 + FE#1 y 0.0000000000 + C #2 x 1.3528670795 + C #2 y -0.0000000000 + C #3 x 0.1148812926 + C #3 y 1.4859100080 + C #3 z -2.5736716293 + C #4 x 0.0574406463 + C #4 y -1.4859100082 + O #5 x -1.7038234479 + O #5 y 0.0000000000 + O #6 x -0.1111707649 + O #6 y -1.7178749071 + O #6 z 2.9754466202 + O #7 x -0.0555853824 + O #7 y 1.7178749073 + + + FE#1 0.3453905768 0.0000000000 0.0000000000 + C #2 1.3528670795 -0.0000000000 0.0000000000 + C #3 1 0.0574406463 0.7429550040 -1.2868358146 + C #3 2 0.0574406463 0.7429550040 1.2868358146 + C #4 0.0574406463 -1.4859100082 0.0000000000 + O #5 -1.7038234479 0.0000000000 0.0000000000 + O #6 1 -0.0555853824 -0.8589374536 1.4877233101 + O #6 2 -0.0555853824 -0.8589374536 -1.4877233101 + O #7 -0.0555853824 1.7178749073 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.6543724983 + FE#1 y -0.0000000079 + C #2 x 0.2436716902 + C #2 y 0.0000000014 + C #3 x -9.7671640597 + C #3 y -0.8982376550 + C #3 z 1.5557932424 + C #4 x -4.8835820312 + C #4 y 0.8982376667 + O #5 x 58.3030827718 + O #5 y -0.0000000001 + O #6 x -2.8277572490 + O #6 y 55.3266735820 + O #6 z -95.8286096560 + O #7 x -1.4138786238 + O #7 y -55.3266735870 + + + FE#1 -39.6543724983 -0.0000000079 0.0000000000 + C #2 0.2436716902 0.0000000014 0.0000000000 + C #3 1 -4.8835820299 -0.4491188275 0.7778966212 + C #3 2 -4.8835820299 -0.4491188275 -0.7778966212 + C #4 -4.8835820312 0.8982376667 0.0000000000 + O #5 58.3030827718 -0.0000000001 0.0000000000 + O #6 1 -1.4138786245 27.6633367910 -47.9143048280 + O #6 2 -1.4138786245 27.6633367910 47.9143048280 + O #7 -1.4138786238 -55.3266735870 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1343030292 + FE#1 y 0.0000000005 + C #2 x 1.0383995036 + C #2 y -0.0000000001 + C #3 x -0.0083079985 + C #3 y 1.0028964654 + C #3 z -1.7370676328 + C #4 x -0.0041539992 + C #4 y -1.0028964661 + O #5 x -0.8066135149 + O #5 y 0.0000000000 + O #6 x -0.0566806412 + O #6 y -0.8010017086 + O #6 z 1.3873756563 + O #7 x -0.0283403206 + O #7 y 0.8010017089 + + + FE#1 -0.1343030292 0.0000000005 0.0000000000 + C #2 1.0383995036 -0.0000000001 0.0000000000 + C #3 1 -0.0041539992 0.5014482327 -0.8685338164 + C #3 2 -0.0041539992 0.5014482327 0.8685338164 + C #4 -0.0041539992 -1.0028964661 0.0000000000 + O #5 -0.8066135149 0.0000000000 0.0000000000 + O #6 1 -0.0283403206 -0.4005008543 0.6936878281 + O #6 2 -0.0283403206 -0.4005008543 -0.6936878281 + O #7 -0.0283403206 0.8010017089 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.01767986 -5.12843155 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.12 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.3737765143 + FE#1 y 0.0000000074 + C #2 x 6.4585550365 + C #2 y -0.0000000013 + C #3 x 4.4420060104 + C #3 y 5.8692847945 + C #3 z -10.1658994551 + C #4 x 2.2210030065 + C #4 y -5.8692848054 + O #5 x -34.0876215594 + O #5 y 0.0000000001 + O #6 x 1.0615206616 + O #6 y -32.1534043880 + O #6 z 55.6913300344 + O #7 x 0.5307603302 + O #7 y 32.1534043926 + + + FE#1 19.3737765143 0.0000000074 0.0000000000 + C #2 6.4585550365 -0.0000000013 0.0000000000 + C #3 1 2.2210030052 2.9346423973 -5.0829497276 + C #3 2 2.2210030052 2.9346423973 5.0829497276 + C #4 2.2210030065 -5.8692848054 0.0000000000 + O #5 -34.0876215594 0.0000000001 0.0000000000 + O #6 1 0.5307603308 -16.0767021940 27.8456650172 + O #6 2 0.5307603308 -16.0767021940 -27.8456650172 + O #7 0.5307603302 32.1534043926 0.0000000000 + + + Evaluation of 2e integral derivatives required 2088.95 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0001016950 + FE#1 y -0.0000000000 + C #2 x -0.0000592275 + C #2 y 0.0000000000 + C #3 x -0.0000021045 + C #3 y 0.0000213631 + C #3 z -0.0000370020 + C #4 x -0.0000010522 + C #4 y -0.0000213631 + O #5 x -0.0000378664 + O #5 y 0.0000000000 + O #6 x -0.0000009629 + O #6 y 0.0000252913 + O #6 z -0.0000438058 + O #7 x -0.0000004814 + O #7 y -0.0000252913 + + + FE#1 0.0001016950 -0.0000000000 0.0000000000 + C #2 -0.0000592275 0.0000000000 0.0000000000 + C #3 1 -0.0000010522 0.0000106816 -0.0000185010 + C #3 2 -0.0000010522 0.0000106816 0.0000185010 + C #4 -0.0000010522 -0.0000213631 0.0000000000 + O #5 -0.0000378664 0.0000000000 0.0000000000 + O #6 1 -0.0000004814 0.0000126456 -0.0000219029 + O #6 2 -0.0000004814 0.0000126456 0.0000219029 + O #7 -0.0000004814 -0.0000252913 0.0000000000 + + + Molecular gradient norm 0.144E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.54949744 -1.39668342 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2093.04/ 177.97 seconds. +--executable xvdint finished with status 0 in 178.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000101695023648 -0.000000000000151 0.000000000000000 + -0.000059227502766 0.000000000000005 0.000000000000000 + -0.000001052246397 0.000010681561630 -0.000018501007391 + -0.000001052246397 0.000010681561630 0.000018501007391 + -0.000001052246373 -0.000021363122524 0.000000000000000 + -0.000037866435192 0.000000000000005 0.000000000000000 + -0.000000481448824 0.000012645645246 -0.000021902900139 + -0.000000481448824 0.000012645645246 0.000021902900139 + -0.000000481448857 -0.000025291290781 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .49637E-06. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.320346039101571 -0.000059227502768 + [rFeCE] 3.482211641562364 0.000021381420589 + [aCAxC] 1.593351293664156 0.000001489102704 + [rFeCE] 3.482211641562364 0.000021381420589 + [aCAxC] 1.593351293664156 0.000001489102704 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.482211641562364 0.000021381420589 + [aCAxC] 1.593351293664156 0.000001489102704 + [dnC ] -2.094395102393196 -0.000000000000426 + [rFeOA] 5.519174758403112 -0.000037866435194 + [aCAxC] 1.593351293664156 0.000001489102704 + [d0 ] 0.000000000000000 -0.000000000000012 + [rFeOE] 5.673831006898408 0.000025292193273 + [aCAxO] 1.572773886365328 0.000002447877335 + [d0 ] 0.000000000000000 -0.000000000000012 + [rFeOE] 5.673831006898408 0.000025292193273 + [aCAxO] 1.572773886365328 0.000002447877335 + [d0 ] -0.000000000000000 -0.000000000000012 + [rFeOE] 5.673831006898408 0.000025292193273 + [aCAxO] 1.572773886365328 0.000002447877335 + [d0 ] 0.000000000000000 -0.000000000000012 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.136165 0.018926 0.012546 -0.879586 -0.101611 + rFeCE 0.018926 1.227499 -0.195185 -0.198787 -0.904753 + aCAxC 0.012546 -0.195185 0.965253 -0.104620 0.267727 + rFeOA -0.879586 -0.198787 -0.104620 1.589296 -0.425025 + rFeOE -0.101611 -0.904753 0.267727 -0.425025 1.420461 + aCAxO -0.019990 0.219428 -0.643984 0.009367 -0.211281 + + aCAxO + rFeCA -0.019990 + rFeCE 0.219428 + aCAxC -0.643984 + rFeOA 0.009367 + rFeOE -0.211281 + aCAxO 0.553684 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.171988 0.425386 0.662351 0.020419 0.540013 + rFeCE 0.084480 0.506370 -0.537893 0.252068 0.426124 + aCAxC 0.556567 -0.168854 -0.061386 0.747877 -0.126278 + rFeOA 0.183598 0.456335 0.353512 0.061038 -0.649300 + rFeOE 0.138746 0.522480 -0.373475 -0.305361 -0.270598 + aCAxO 0.774957 -0.229994 -0.061160 -0.528918 0.126667 + + 6 + rFeCA 0.242338 + rFeCE -0.449448 + aCAxC 0.287555 + rFeOA -0.455811 + rFeOE 0.633886 + aCAxO -0.216808 + The eigenvalues of the Hessian matrix: + 0.07506 0.09614 0.70932 1.23740 2.25199 2.52246 + Gradients along Hessian eigenvectors: + -0.00000 -0.00000 -0.00009 -0.00001 -0.00000 0.00001 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00012. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000592275 0.0000529570 1.7570514476 1.7571044045 + rFeCE 0.0000213814 -0.0000145283 1.8427070352 1.8426925069 + aCAxC 0.0000014891 0.0003773858 91.2923044087 91.2926817945 + rFeOA -0.0000378664 0.0000342638 2.9206214908 2.9206557546 + rFeOE 0.0000252922 -0.0000106115 3.0024620526 3.0024514411 + aCAxO 0.0000024479 0.0005217852 90.1133058171 90.1138276023 +-------------------------------------------------------------------------- + Minimum force: 0.000001489 / RMS force: 0.000031746 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303881719 0.0396679337 0.0396679337 + Rotational constants (in MHz): + 911.0146012123 1189.2149008993 1189.2149008993 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74297406 0.00000000 -0.00000000 + C 6 2.57747205 0.00000000 -0.00000000 + C 6 -0.82153088 1.74064898 -3.01489248 + C 6 -0.82153088 -3.48129797 0.00000000 + C 6 -0.82153088 1.74064898 3.01489248 + O 8 4.77626545 0.00000000 -0.00000000 + O 8 -0.75424602 2.83689988 -4.91365473 + O 8 -0.75424602 -5.67379976 0.00000000 + O 8 -0.75424602 2.83689988 4.91365473 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75710 0.00000 + C [ 3] 1.84269 2.57469 0.00000 + C [ 4] 1.84269 2.57469 3.19082 0.00000 + C [ 5] 1.84269 2.57469 3.19082 3.19082 0.00000 + O [ 6] 2.92066 1.16355 3.48835 3.48835 3.48835 + O [ 7] 3.00245 3.48182 1.16077 4.23567 4.23567 + O [ 8] 3.00245 3.48182 4.23567 1.16077 4.23567 + O [ 9] 3.00245 3.48182 4.23567 4.23567 1.16077 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19283 0.00000 + O [ 8] 4.19283 5.20039 0.00000 + O [ 9] 4.19283 5.20039 5.20039 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303881719 0.0396679337 0.0396679337 + Rotational constants (in MHz): + 911.0146012123 1189.2149008993 1189.2149008993 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.64/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.742974059325861 0.000000000000000 -0.000000000000001 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 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INTEGRALS 211673761. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1324.41/ 59.09 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1325.41/ 59.30 seconds. +--executable xvmol finished with status 0 in 59.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.21/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.243577725896557 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.243564218419124 0.5176617821D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243557464871628 0.3634879278D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243554088097881 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13 + 28 13 + 24 -1713.243550711771150 0.3750252775D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.243550711750686 0.1470076949D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.243550711756143 0.1780898762D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243550711774787 0.1314039766D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.243550711769785 0.1317261411D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000540 + E(SCF)= -1713.243550711799799 0.6151868459D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3627936324 -7112.0431840270 A1 A' (1) + 2 2 -31.9334301794 -868.9528118875 A1 A' (1) + 3 3 -27.4192689993 -746.1162412873 A1 A' (1) + 4 150 -27.4092719020 -745.8442064396 E A'' (2) + 5 4 -27.4092719020 -745.8442064396 E A' (1) + 6 5 -20.6750773171 -562.5974557005 A1 A' (1) + 7 151 -20.6724338063 -562.5255221154 A'' (2) + 8 6 -20.6724338063 -562.5255221154 A' (1) + 9 7 -20.6724334579 -562.5255126328 A' (1) + 10 8 -11.4010217074 -310.2375728309 A1 A' (1) + 11 9 -11.4008437447 -310.2327302193 A' (1) + 12 10 -11.4008403261 -310.2326371948 A' (1) + 13 152 -11.4008403261 -310.2326371948 A'' (2) + 14 11 -4.1255554369 -112.2620707311 A1 A' (1) + 15 12 -2.7145561583 -73.8668283842 A1 A' (1) + 16 153 -2.7026223316 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E A' (1) + 81 177 0.2999439031 8.1618885467 E A'' (2) + 82 54 0.3053950533 8.3102218839 A1 A' (1) + 83 178 0.3221595325 8.7664065544 E A'' (2) + 84 55 0.3221595325 8.7664065550 E A' (1) + 85 56 0.3289625584 8.9515263009 A1 A' (1) + 86 57 0.3414758308 9.2920297534 A1 A' (1) + 87 179 0.3563912959 9.6979001931 A2 A'' (2) + 88 180 0.3601875988 9.8012028470 E A'' (2) + 89 58 0.3601875988 9.8012028472 E A' (1) + 90 59 0.3796521688 10.3308607248 A1 A' (1) + 91 181 0.3797926881 10.3346844490 E A'' (2) + 92 60 0.3797926882 10.3346844502 E A' (1) + 93 182 0.3854020856 10.4873239148 E A'' (2) + 94 61 0.3854020857 10.4873239181 E A' (1) + 95 62 0.4176191246 11.3639941147 A1 A' (1) + 96 183 0.4529993544 12.3267391126 E A'' (2) + 97 63 0.4529993545 12.3267391147 E A' (1) + 98 64 0.4604410172 12.5292370518 A1 A' (1) + 99 184 0.4883784616 13.2894535632 E A'' (2) + 100 65 0.4883784617 13.2894535651 E A' (1) + 101 185 0.4955112187 13.4835457498 A2 A'' (2) + 102 66 0.5130139266 13.9598186457 A1 A' (1) + 103 186 0.5139570666 13.9854827906 E A'' (2) + 104 67 0.5139570667 13.9854827942 E A' (1) + 105 187 0.5523810266 15.0310518990 E A'' (2) + 106 68 0.5523810267 15.0310519005 E A' (1) + 107 69 0.6025730239 16.3968455799 E A' (1) + 108 188 0.6025730239 16.3968455799 E A'' (2) + 109 70 0.6089058805 16.5691713676 A1 A' (1) + 110 189 0.6134775645 16.6935732139 E A'' (2) + 111 71 0.6134775646 16.6935732170 E A' (1) + 112 72 0.6473146706 17.6143276814 A1 A' (1) + 113 190 0.6674259013 18.1615820919 E A'' (2) + 114 73 0.6674259014 18.1615820935 E A' (1) + 115 74 0.6765632425 18.4102217854 A1 A' (1) + 116 191 0.6798965081 18.5009245536 A2 A'' (2) + 117 75 0.7294417320 19.8491186371 E A' (1) + 118 192 0.7294417320 19.8491186372 E A'' (2) + 119 76 0.7407379913 20.1565054810 A1 A' (1) + 120 193 0.7490940993 20.3838867384 E A'' (2) + 121 77 0.7490940993 20.3838867385 E A' (1) + 122 78 0.8019282373 21.8215767252 A1 A' (1) + 123 194 0.8351904070 22.7266863762 E A'' (2) + 124 79 0.8351904073 22.7266863849 E A' (1) + 125 80 0.8933555991 24.3094417187 A1 A' (1) + 126 81 0.9068573443 24.6768428844 A1 A' (1) + 127 82 0.9130306958 24.8448283183 E A' (1) + 128 195 0.9130306958 24.8448283186 E A'' (2) + 129 83 0.9413714682 25.6160199433 E A' (1) + 130 196 0.9413714682 25.6160199434 E A'' (2) + 131 197 1.0098492161 27.4793941946 E A'' (2) + 132 84 1.0098492165 27.4793942051 E A' (1) + 133 85 1.0162031925 27.6522946830 A1 A' (1) + 134 198 1.0237575990 27.8578605348 A2 A'' (2) + 135 86 1.0454398021 28.4478632764 A1 A' (1) + 136 199 1.0779287838 29.3319334142 E A'' (2) + 137 87 1.0779287841 29.3319334210 E A' (1) + 138 200 1.1260347155 30.6409623644 A2 A'' (2) + 139 88 1.1306026336 30.7652617350 A1 A' (1) + 140 201 1.1621875602 31.6247312824 E A'' (2) + 141 89 1.1621875602 31.6247312826 E A' (1) + 142 90 1.1843615199 32.2281154014 A1 A' (1) + 143 202 1.1846014904 32.2346453320 E A'' (2) + 144 91 1.1846014904 32.2346453320 E A' (1) + 145 203 1.1952948443 32.5256262855 A2 A'' (2) + 146 204 1.2030927650 32.7378184940 E A'' (2) + 147 92 1.2030927652 32.7378184986 E A' (1) + 148 205 1.2496819575 34.0055748723 E A'' (2) + 149 93 1.2496819575 34.0055748726 E A' (1) + 150 94 1.2713287155 34.5946131061 A1 A' (1) + 151 206 1.2840842059 34.9417076436 E A'' (2) + 152 95 1.2840842060 34.9417076470 E A' (1) + 153 207 1.3172721746 35.8447981841 E A'' (2) + 154 96 1.3172721746 35.8447981850 E A' (1) + 155 208 1.3480598708 36.6825739909 E A'' (2) + 156 97 1.3480598708 36.6825739916 E A' (1) + 157 98 1.3483167109 36.6895629661 A1 A' (1) + 158 99 1.4230419475 38.7229400269 A1 A' (1) + 159 209 1.4302406411 38.9188264386 E A'' (2) + 160 100 1.4302406416 38.9188264535 E A' (1) + 161 101 1.4474787843 39.3879001632 E A' (1) + 162 210 1.4474787843 39.3879001633 E A'' (2) + 163 102 1.4754457069 40.1489188152 A1 A' (1) + 164 103 1.4850917138 40.4114000084 A1 A' (1) + 165 211 1.5254591125 41.5098527713 E A'' (2) + 166 104 1.5254591125 41.5098527723 E A' (1) + 167 212 1.5559434980 42.3393750722 A2 A'' (2) + 168 213 1.5755661405 42.8733343224 E A'' (2) + 169 105 1.5755661415 42.8733343478 E A' (1) + 170 106 1.6412506884 44.6607017386 A1 A' (1) + 171 214 1.6536340483 44.9976700908 A2 A'' (2) + 172 107 1.6621832472 45.2303056205 A1 A' (1) + 173 215 1.6623346019 45.2344241908 E A'' (2) + 174 108 1.6623346019 45.2344241915 E A' (1) + 175 216 1.7084980855 46.4905964424 E A'' (2) + 176 109 1.7084980857 46.4905964485 E A' (1) + 177 217 1.7271851470 46.9990972388 E A'' (2) + 178 110 1.7271851472 46.9990972433 E A' (1) + 179 218 1.7679583242 48.1085917953 E A'' (2) + 180 111 1.7679583242 48.1085917958 E A' (1) + 181 219 1.8470824059 50.2616675196 E A'' (2) + 182 112 1.8470824065 50.2616675352 E A' (1) + 183 220 1.8607867075 50.6345805226 E A'' (2) + 184 113 1.8607867077 50.6345805286 E A' (1) + 185 221 1.8760405011 51.0496573503 A2 A'' (2) + 186 114 1.8760633530 51.0502791801 A1 A' (1) + 187 115 1.9130175222 52.0558532467 A1 A' (1) + 188 222 1.9430423905 52.8728714504 E A'' (2) + 189 116 1.9430423905 52.8728714505 E A' (1) + 190 223 1.9537120011 53.1632063156 E A'' (2) + 191 117 1.9537120014 53.1632063224 E A' (1) + 192 224 2.1004632878 57.1565118414 E A'' (2) + 193 118 2.1004632889 57.1565118715 E A' (1) + 194 119 2.1263315412 57.8604228023 A1 A' (1) + 195 120 2.1862283384 59.4902975158 A1 A' (1) + 196 225 2.2285617787 60.6422489904 E A'' (2) + 197 121 2.2285617788 60.6422489924 E A' (1) + 198 122 2.2852408651 62.1845653417 A1 A' (1) + 199 226 2.3611570989 64.2503510850 E A'' (2) + 200 123 2.3611570989 64.2503510857 E A' (1) + 201 124 2.4776030716 67.4190070939 A1 A' (1) + 202 227 2.6209695718 71.3202078988 A2 A'' (2) + 203 228 2.6847834648 73.0566722073 E A'' (2) + 204 125 2.6847834654 73.0566722221 E A' (1) + 205 229 2.7739418269 75.4827945809 E A'' (2) + 206 126 2.7739418269 75.4827945824 E A' (1) + 207 127 2.8632371509 77.9126438781 A1 A' (1) + 208 128 3.0019705071 81.6877704239 A1 A' (1) + 209 230 3.0861658660 83.9788426158 E A'' (2) + 210 129 3.0861658661 83.9788426192 E A' (1) + 211 130 3.1292161230 85.1502996638 A1 A' (1) + 212 131 3.2071181189 87.2701207424 A1 A' (1) + 213 231 3.5928877615 97.7674463920 A2 A'' (2) + 214 132 3.6011437623 97.9921035937 E A' (1) + 215 232 3.6011437623 97.9921035939 E A'' (2) + 216 233 3.6365101025 98.9544706368 E A'' (2) + 217 133 3.6365101025 98.9544706375 E A' (1) + 218 134 3.6384270736 99.0066340717 A1 A' (1) + 219 234 3.6488324488 99.2897787272 E A'' (2) + 220 135 3.6488324489 99.2897787284 E A' (1) + 221 235 3.6611351006 99.6245509013 E A'' (2) + 222 136 3.6611351006 99.6245509014 E A' (1) + 223 137 3.6725807723 99.9360034632 A1 A' (1) + 224 138 3.7504191467 102.0540933124 A1 A' (1) + 225 236 3.7584762525 102.2733383056 E A'' (2) + 226 139 3.7584762525 102.2733383058 E A' (1) + 227 237 3.7759640286 102.7492048861 E A'' (2) + 228 140 3.7759640286 102.7492048879 E A' (1) + 229 238 3.8031630961 103.4893291401 E A'' (2) + 230 141 3.8031630961 103.4893291401 E A' (1) + 231 239 3.8308877544 104.2437554476 A2 A'' (2) + 232 142 4.0788465068 110.9910561266 A1 A' (1) + 233 240 4.1292939411 112.3638006032 E A'' (2) + 234 143 4.1292939412 112.3638006046 E A' (1) + 235 144 4.1691088377 113.4472190193 A1 A' (1) + 236 145 4.2246273019 114.9579532353 A1 A' (1) + 237 241 4.2694725099 116.1782533821 E A'' (2) + 238 146 4.2694725099 116.1782533822 E A' (1) + 239 242 4.5107864679 122.7447400132 E A'' (2) + 240 147 4.5107864680 122.7447400160 E A' (1) + 241 148 4.6373822674 126.1895868507 A1 A' (1) + 242 243 4.6724965030 127.1450937794 A2 A'' (2) + 243 149 4.8348980423 131.5642643290 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 121.12/ 54.87 seconds. +--executable xvscf finished with status 0 in 54.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337407 AO integrals were read. + 51785060 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48065028 AO integrals were read. + 38148910 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94271326 AO integrals were read. + 74914650 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5074951 1 114 2.1004633 1 + 2 -1.5052781 1 115 2.1263315 1 + 3 -1.5052198 1 116 2.1862283 1 + 4 -0.8443253 1 117 2.2285618 1 + 5 -0.8100949 1 118 2.2852409 1 + 6 -0.8059547 1 119 2.3611571 1 + 7 -0.7079592 1 120 2.4776031 1 + 8 -0.6599407 1 121 2.6847835 1 + 9 -0.6443543 1 122 2.7739418 1 + 10 -0.6397011 1 123 2.8632372 1 + 11 -0.6332999 1 124 3.0019705 1 + 12 -0.6187484 1 125 3.0861659 1 + 13 -0.6028732 1 126 3.1292161 1 + 14 -0.4963285 1 127 3.2071181 1 + 15 -0.3403049 1 128 3.6011438 1 + 16 -1.5052781 2 129 3.6365101 1 + 17 -0.8100949 2 130 3.6384271 1 + 18 -0.6599407 2 131 3.6488324 1 + 19 -0.6443543 2 132 3.6611351 1 + 20 -0.6345526 2 133 3.6725808 1 + 21 -0.6332999 2 134 3.7504191 1 + 22 -0.6187484 2 135 3.7584763 1 + 23 -0.4963285 2 136 3.7759640 1 + 24 -0.3403049 2 137 3.8031631 1 + 25 0.0084243 1 138 4.0788465 1 + 26 0.0270322 1 139 4.1292939 1 + 27 0.0307862 1 140 4.1691088 1 + 28 0.0372430 1 141 4.2246273 1 + 29 0.0817326 1 142 4.2694725 1 + 30 0.0818386 1 143 4.5107865 1 + 31 0.0859486 1 144 4.6373823 1 + 32 0.0940455 1 145 4.8348980 1 + 33 0.1099554 1 146 0.0307862 2 + 34 0.1175336 1 147 0.0817326 2 + 35 0.1223922 1 148 0.0859486 2 + 36 0.1374746 1 149 0.1099554 2 + 37 0.1407047 1 150 0.1175336 2 + 38 0.1434976 1 151 0.1277201 2 + 39 0.1447623 1 152 0.1407047 2 + 40 0.1550703 1 153 0.1434976 2 + 41 0.1740943 1 154 0.1524948 2 + 42 0.1821562 1 155 0.1550703 2 + 43 0.2090156 1 156 0.1740943 2 + 44 0.2322665 1 157 0.1821562 2 + 45 0.2375415 1 158 0.2322665 2 + 46 0.2520160 1 159 0.2545353 2 + 47 0.2545353 1 160 0.2999439 2 + 48 0.2716626 1 161 0.3221595 2 + 49 0.2999439 1 162 0.3563913 2 + 50 0.3053951 1 163 0.3601876 2 + 51 0.3221595 1 164 0.3797927 2 + 52 0.3289626 1 165 0.3854021 2 + 53 0.3414758 1 166 0.4529994 2 + 54 0.3601876 1 167 0.4883785 2 + 55 0.3796522 1 168 0.4955112 2 + 56 0.3797927 1 169 0.5139571 2 + 57 0.3854021 1 170 0.5523810 2 + 58 0.4176191 1 171 0.6025730 2 + 59 0.4529994 1 172 0.6134776 2 + 60 0.4604410 1 173 0.6674259 2 + 61 0.4883785 1 174 0.6798965 2 + 62 0.5130139 1 175 0.7294417 2 + 63 0.5139571 1 176 0.7490941 2 + 64 0.5523810 1 177 0.8351904 2 + 65 0.6025730 1 178 0.9130307 2 + 66 0.6089059 1 179 0.9413715 2 + 67 0.6134776 1 180 1.0098492 2 + 68 0.6473147 1 181 1.0237576 2 + 69 0.6674259 1 182 1.0779288 2 + 70 0.6765632 1 183 1.1260347 2 + 71 0.7294417 1 184 1.1621876 2 + 72 0.7407380 1 185 1.1846015 2 + 73 0.7490941 1 186 1.1952948 2 + 74 0.8019282 1 187 1.2030928 2 + 75 0.8351904 1 188 1.2496820 2 + 76 0.8933556 1 189 1.2840842 2 + 77 0.9068573 1 190 1.3172722 2 + 78 0.9130307 1 191 1.3480599 2 + 79 0.9413715 1 192 1.4302406 2 + 80 1.0098492 1 193 1.4474788 2 + 81 1.0162032 1 194 1.5254591 2 + 82 1.0454398 1 195 1.5559435 2 + 83 1.0779288 1 196 1.5755661 2 + 84 1.1306026 1 197 1.6536340 2 + 85 1.1621876 1 198 1.6623346 2 + 86 1.1843615 1 199 1.7084981 2 + 87 1.1846015 1 200 1.7271851 2 + 88 1.2030928 1 201 1.7679583 2 + 89 1.2496820 1 202 1.8470824 2 + 90 1.2713287 1 203 1.8607867 2 + 91 1.2840842 1 204 1.8760405 2 + 92 1.3172722 1 205 1.9430424 2 + 93 1.3480599 1 206 1.9537120 2 + 94 1.3483167 1 207 2.1004633 2 + 95 1.4230419 1 208 2.2285618 2 + 96 1.4302406 1 209 2.3611571 2 + 97 1.4474788 1 210 2.6209696 2 + 98 1.4754457 1 211 2.6847835 2 + 99 1.4850917 1 212 2.7739418 2 + 100 1.5254591 1 213 3.0861659 2 + 101 1.5755661 1 214 3.5928878 2 + 102 1.6412507 1 215 3.6011438 2 + 103 1.6621832 1 216 3.6365101 2 + 104 1.6623346 1 217 3.6488324 2 + 105 1.7084981 1 218 3.6611351 2 + 106 1.7271851 1 219 3.7584763 2 + 107 1.7679583 1 220 3.7759640 2 + 108 1.8470824 1 221 3.8031631 2 + 109 1.8607867 1 222 3.8308878 2 + 110 1.8760634 1 223 4.1292939 2 + 111 1.9130175 1 224 4.2694725 2 + 112 1.9430424 1 225 4.5107865 2 + 113 1.9537120 1 226 4.6724965 2 +------------------------------------------------------------------------ + -1.5074950857925911 -1.5052781165936939 -1.5052198424934469 -0.84432530865980659 -0.81009486794900776 -0.80595465912662112 -0.70795915247431396 -0.65994071978641777 -0.64435431603472715 -0.63970107430478818 -0.63329992683957714 -0.61874836690773094 -0.60287321679004668 -0.49632851451997362 -0.34030494550853740 -1.5052781165942624 -0.81009486794929275 -0.65994071978658941 -0.64435431603465843 -0.63455264761869501 -0.63329992683989023 -0.61874836690789081 -0.49632851452036031 -0.34030494550691659 8.4243401209821954E-003 2.7032215625694696E-002 3.0786220000061294E-002 3.7243021139332026E-002 8.1732617043956360E-002 8.1838586262748883E-002 8.5948559746231737E-002 9.4045466921874071E-002 0.10995544087014200 0.11753360081144607 0.12239224058552066 0.13747457481367856 0.14070471686119967 0.14349757675647179 0.14476230153277989 0.15507028142802193 0.17409434368940707 0.18215619533721916 0.20901562324972942 0.23226645622349759 0.23754149289747362 0.25201599611454356 0.25453533785725246 0.27166261696118138 0.29994390311576402 0.30539505330153671 0.32215953250788304 0.32896255840195382 0.34147583078891841 0.36018759881120221 0.37965216883616648 0.37979268816658096 0.38540208573540424 0.41761912460009032 0.45299935447798234 0.46044101718658759 0.48837846167912630 0.51301392658123890 0.51395706674172303 0.55238102670267974 0.60257302390265632 0.60890588045630634 0.61347756457775959 0.64731467057413017 0.66742590137819202 0.67656324247666921 0.72944173198875972 0.74073799133029827 0.74909409929184745 0.80192823732713348 0.83519040729447613 0.89335559906606710 0.90685734428516485 0.91303069576107954 0.94137146821206741 1.0098492164545276 1.0162031924857247 1.0454398020937234 1.0779287840609322 1.1306026335637867 1.1621875601755534 1.1843615198716777 1.1846014904206330 1.2030927651639278 1.2496819574644555 1.2713287155429351 1.2840842059867792 1.3172721745912810 1.3480598708403013 1.3483167109416021 1.4230419474688845 1.4302406416231479 1.4474787843091093 1.4754457068579481 1.4850917138009065 1.5254591125373735 1.5755661414784692 1.6412506884374760 1.6621832471955720 1.6623346019047898 1.7084980857130143 1.7271851472017896 1.7679583242272086 1.8470824065191045 1.8607867076908420 1.8760633529607138 1.9130175221702499 1.9430423905059611 1.9537120013675113 2.1004632888850581 2.1263315411701811 2.1862283383885885 2.2285617787594347 2.2852408651041056 2.3611570988978814 2.4776030715841650 2.6847834653681772 2.7739418269489722 2.8632371508946011 3.0019705070902316 3.0861658661285181 3.1292161229769100 3.2071181188971223 3.6011437622703659 3.6365101025128865 3.6384270735659721 3.6488324488652721 3.6611351005935560 3.6725807723231898 3.7504191467312360 3.7584762524706212 3.7759640286372411 3.8031630960776401 4.0788465068100122 4.1292939411733256 4.1691088377110868 4.2246273019425251 4.2694725098847206 4.5107864679914123 4.6373822674026659 4.8348980423012566 3.0786220000157172E-002 8.1732617016740755E-002 8.5948559751987202E-002 0.10995544087433384 0.11753360081480999 0.12772011409772802 0.14070471682988295 0.14349757674184782 0.15249477771143002 0.15507028142122631 0.17409434368215987 0.18215619522502036 0.23226645606809762 0.25453533787577642 0.29994390313346753 0.32215953248340118 0.35639129589877566 0.36018759880545004 0.37979268812252637 0.38540208561494277 0.45299935440247924 0.48837846161248810 0.49551121865315734 0.51395706660899110 0.55238102664879607 0.60257302390395762 0.61347756446114576 0.66742590131877810 0.67989650807757995 0.72944173199344164 0.74909409928841841 0.83519040697412594 0.91303069577154439 0.94137146821332685 1.0098492160667754 1.0237575989906120 1.0779287838109572 1.1260347154697707 1.1621875601663851 1.1846014904206095 1.1952948443444611 1.2030927649950438 1.2496819574506939 1.2840842058605777 1.3172721745612910 1.3480598708133122 1.4302406410767703 1.4474787843114987 1.5254591124998234 1.5559434979763216 1.5755661405451113 1.6536340482700513 1.6623346018775063 1.7084980854896119 1.7271851470357167 1.7679583242100445 1.8470824059467155 1.8607867074697952 1.8760405011345922 1.9430423905013705 1.9537120011194147 2.1004632877782696 2.2285617786856906 2.3611570988717805 2.6209695718298702 2.6847834648226820 2.7739418268950766 3.0861658660037428 3.5928877615237886 3.6011437622797460 3.6365101024902851 3.6488324488201798 3.6611351005871278 3.7584762524630051 3.7759640285725826 3.8031630960770793 3.8308877544099160 4.1292939411222633 4.2694725098784536 4.5107864678879306 4.6724965030418497 + @CHECKOUT-I, Total execution time (CPU/WALL): 750.25/ 169.63 seconds. +--executable xvtran finished with status 0 in 169.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306268 + PPPH 49807159 + PPHH 5892567 + PHPH 3088956 + PHHH 730797 + HHHH 22873 + + TOTAL 164848620 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243550711800 a.u. + E2(AA) = -0.285001139271 a.u. + E2(AB) = -1.272248459597 a.u. + E2(TOT) = -1.842250738139 a.u. + Total MP2 energy = -1715.085801449939 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.04706 [ 15 15 37 37]-0.04706 [ 24 15 152 37]-0.03445 +[ 15 24 37 152]-0.03445 [ 15 15 38 37]-0.02961 [ 15 15 37 38]-0.02961 +[ 24 24 153 152]-0.02961 [ 24 24 152 153]-0.02961 [ 24 24 152 150] 0.02876 +[ 24 24 150 152] 0.02876 [ 15 15 37 34] 0.02876 [ 15 15 34 37] 0.02876 +[ 24 14 152 33] 0.02786 [ 14 24 33 152] 0.02786 [ 23 15 149 37] 0.02786 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026699297. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 29.57/ 20.37 seconds. +--executable xintprc finished with status 0 in 20.56 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.842250738139 a.u. + The total correlation energy is -1.478728096447 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72873616E-01. + Largest element of DIIS residual : -0.72873616E-01. + The total correlation energy is -1.801921596730 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67778610E-01. + Largest element of DIIS residual : 0.17962546E-01. + The total correlation energy is -1.668910923199 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29058057E-01. + Largest element of DIIS residual : -0.13352905E-01. + The total correlation energy is -1.672715739345 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82798679E-02. + Largest element of DIIS residual : -0.59472446E-02. + The total correlation energy is -1.692399898079 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31543483E-02. + Largest element of DIIS residual : -0.29641736E-02. + The total correlation energy is -1.693565846202 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30413489E-02. + Largest element of DIIS residual : -0.22940131E-02. + The total correlation energy is -1.694501889234 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13008668E-02. + Largest element of DIIS residual : -0.67664449E-03. + The total correlation energy is -1.696389149382 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66469438E-03. + Largest element of DIIS residual : -0.40996862E-03. + The total correlation energy is -1.695931937096 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35753808E-03. + Largest element of DIIS residual : 0.27589777E-03. + The total correlation energy is -1.695791693367 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32515561E-03. + Largest element of DIIS residual : 0.97765570E-04. + The total correlation energy is -1.696014094613 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.79453666E-04. + Largest element of DIIS residual : 0.79092744E-04. + The total correlation energy is -1.695918485949 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52244912E-04. + Largest element of DIIS residual : 0.34115439E-04. + The total correlation energy is -1.695935222860 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26749546E-04. + Largest element of DIIS residual : 0.16310197E-04. + The total correlation energy is -1.695960055500 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15226501E-04. + Largest element of DIIS residual : 0.11923425E-04. + The total correlation energy is -1.695945541193 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12216180E-04. + Largest element of DIIS residual : 0.99735858E-05. + The total correlation energy is -1.695942770334 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10566220E-04. + Largest element of DIIS residual : -0.63625615E-05. + The total correlation energy is -1.695948070249 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.77753744E-05. + Largest element of DIIS residual : 0.77763877E-05. + The total correlation energy is -1.695940200328 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.30577609E-05. + Largest element of DIIS residual : -0.22811874E-05. + The total correlation energy is -1.695940794588 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.30651887E-05. + Largest element of DIIS residual : -0.18866460E-05. + The total correlation energy is -1.695941134988 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12295648E-05. + Largest element of DIIS residual : -0.12149076E-05. + The total correlation energy is -1.695939149145 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10470418E-05. + Largest element of DIIS residual : -0.76242165E-06. + The total correlation energy is -1.695938781394 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.68734943E-06. + Largest element of DIIS residual : -0.52618993E-06. + The total correlation energy is -1.695938906102 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36547439E-06. + Largest element of DIIS residual : 0.22082989E-06. + The total correlation energy is -1.695938529822 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.25732852E-06. + Largest element of DIIS residual : -0.30754830E-06. + The total correlation energy is -1.695938602079 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18013719E-06. + Largest element of DIIS residual : 0.58796410E-07. + The total correlation energy is -1.695938651273 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54677894E-07. + Largest element of DIIS residual : -0.66257942E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695938620311 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08483 [ 14 33 ]-0.08483 [ 23 148 ] 0.07147 +[ 14 31 ] 0.07147 [ 13 48 ] 0.06445 [ 13 45 ]-0.05871 +[ 14 34 ] 0.05705 [ 23 150 ] 0.05705 [ 13 52 ]-0.05571 +[ 18 149 ]-0.05194 [ 8 33 ]-0.05194 [ 13 28 ] 0.05125 +[ 20 151 ] 0.04919 [ 13 25 ]-0.04916 [ 13 58 ]-0.04653 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3081527297. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.03431 [ 15 15 37 37]-0.03431 [ 20 20 151 151]-0.02698 +[ 23 23 149 149]-0.02620 [ 14 14 33 33]-0.02620 [ 19 19 151 151]-0.02391 +[ 9 9 151 151]-0.02391 [ 15 15 38 37]-0.02154 [ 15 15 37 38]-0.02154 +[ 24 24 153 152]-0.02154 [ 24 24 152 153]-0.02154 [ 24 24 152 150] 0.02118 +[ 24 24 150 152] 0.02118 [ 15 15 37 34] 0.02118 [ 15 15 34 37] 0.02118 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6930942480. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.842250738139 -1715.085801449939 DIIS + 1 -1.478728096447 -1714.722278808247 DIIS + 2 -1.801921596730 -1715.045472308529 DIIS + 3 -1.668910923199 -1714.912461634999 DIIS + 4 -1.672715739345 -1714.916266451145 DIIS + 5 -1.692399898079 -1714.935950609878 DIIS + 6 -1.693565846202 -1714.937116558002 DIIS + 7 -1.694501889234 -1714.938052601034 DIIS + 8 -1.696389149382 -1714.939939861182 DIIS + 9 -1.695931937096 -1714.939482648896 DIIS + 10 -1.695791693367 -1714.939342405167 DIIS + 11 -1.696014094613 -1714.939564806413 DIIS + 12 -1.695918485949 -1714.939469197749 DIIS + 13 -1.695935222860 -1714.939485934659 DIIS + 14 -1.695960055500 -1714.939510767300 DIIS + 15 -1.695945541193 -1714.939496252993 DIIS + 16 -1.695942770334 -1714.939493482134 DIIS + 17 -1.695948070249 -1714.939498782049 DIIS + 18 -1.695940200328 -1714.939490912128 DIIS + 19 -1.695940794588 -1714.939491506388 DIIS + 20 -1.695941134988 -1714.939491846788 DIIS + 21 -1.695939149145 -1714.939489860945 DIIS + 22 -1.695938781394 -1714.939489493194 DIIS + 23 -1.695938906102 -1714.939489617902 DIIS + 24 -1.695938529822 -1714.939489241621 DIIS + 25 -1.695938602079 -1714.939489313879 DIIS + 26 -1.695938620311 -1714.939489332111 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939489332111 + E(CCSD + T(CCSD)) = -1715.083083824767 + E(CCSD(T)) = -1715.048731595936 + @CHECKOUT-I, Total execution time (CPU/WALL): 132698.26/ 4348.50 seconds. +--executable xvcc finished with status 0 in 4348.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47954768E-01. + Largest element of DIIS residual : 0.47954768E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46559077E-01. + Largest element of DIIS residual : -0.73015779E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53921306E-02. + Largest element of DIIS residual : 0.22488692E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12676351E-02. + Largest element of DIIS residual : -0.14829488E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71175719E-03. + Largest element of DIIS residual : 0.54322594E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45621839E-03. + Largest element of DIIS residual : -0.37688888E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17570061E-03. + Largest element of DIIS residual : -0.17592566E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10448370E-03. + Largest element of DIIS residual : 0.10238060E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75806187E-04. + Largest element of DIIS residual : 0.56011365E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32016722E-04. + Largest element of DIIS residual : 0.20767972E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24074758E-04. + Largest element of DIIS residual : 0.18956152E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91566075E-05. + Largest element of DIIS residual : 0.78890282E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.90988695E-05. + Largest element of DIIS residual : 0.43972710E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30959151E-05. + Largest element of DIIS residual : -0.26395857E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17339128E-05. + Largest element of DIIS residual : 0.15456518E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13136183E-05. + Largest element of DIIS residual : 0.95819249E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73169596E-06. + Largest element of DIIS residual : 0.54910131E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58686045E-06. + Largest element of DIIS residual : 0.45776324E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28202331E-06. + Largest element of DIIS residual : -0.24896596E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27799842E-06. + Largest element of DIIS residual : 0.16002258E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10289104E-06. + Largest element of DIIS residual : -0.90340014E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4857.77/ 249.76 seconds. +--executable xlambda finished with status 0 in 249.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243550711799799 0.0000000000D+00 + + + calling reload -8935922239974 -8935922240217 -8935922165285 -8935922106236 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000540 + E(SCF)= -1713.243550711799799 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3627936324 -7112.0431840270 A1 A' (1) + 2 2 -31.9334301794 -868.9528118875 A1 A' (1) + 3 3 -27.4192689993 -746.1162412873 A1 A' (1) + 4 150 -27.4092719020 -745.8442064396 E A'' (2) + 5 4 -27.4092719020 -745.8442064396 E A' (1) + 6 5 -20.6750773171 -562.5974557005 A1 A' (1) + 7 151 -20.6724338063 -562.5255221154 A'' (2) + 8 6 -20.6724338063 -562.5255221154 A' (1) + 9 7 -20.6724334579 -562.5255126328 A' (1) + 10 8 -11.4010217074 -310.2375728309 A1 A' (1) + 11 9 -11.4008437447 -310.2327302193 A' (1) + 12 10 -11.4008403261 -310.2326371948 A' (1) + 13 152 -11.4008403261 -310.2326371948 A'' (2) + 14 11 -4.1255554369 -112.2620707311 A1 A' (1) + 15 12 -2.7145561583 -73.8668283842 A1 A' (1) + 16 153 -2.7026223316 -73.5420924518 E A'' (2) + 17 13 -2.7026223316 -73.5420924518 E A' (1) + 18 14 -1.5074950858 -41.0210267531 A1 A' (1) + 19 154 -1.5052781166 -40.9606999543 E A'' (2) + 20 15 -1.5052781166 -40.9606999543 E A' (1) + 21 16 -1.5052198425 -40.9591142354 A1 A' (1) + 22 17 -0.8443253087 -22.9752596883 A1 A' (1) + 23 155 -0.8100948679 -22.0438020421 E A'' (2) + 24 18 -0.8100948679 -22.0438020421 E A' (1) + 25 19 -0.8059546591 -21.9311412325 A1 A' (1) + 26 20 -0.7079591525 -19.2645479295 A1 A' (1) + 27 156 -0.6599407198 -17.9578999474 E A'' (2) + 28 21 -0.6599407198 -17.9578999474 E A' (1) + 29 22 -0.6443543160 -17.5337723391 E A' (1) + 30 157 -0.6443543160 -17.5337723391 E A'' (2) + 31 23 -0.6397010743 -17.4071511943 A1 A' (1) + 32 158 -0.6345526476 -17.2670553818 A2 A'' (2) + 33 159 -0.6332999268 -17.2329671164 E A'' (2) + 34 24 -0.6332999268 -17.2329671164 E A' (1) + 35 160 -0.6187483669 -16.8369990401 E A'' (2) + 36 25 -0.6187483669 -16.8369990401 E A' (1) + 37 26 -0.6028732168 -16.4050142437 A1 A' (1) + 38 161 -0.4963285145 -13.5057855010 E A'' (2) + 39 27 -0.4963285145 -13.5057855010 E A' (1) + 40 28 -0.3403049455 -9.2601683451 E A' (1) + 41 162 -0.3403049455 -9.2601683451 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084243401 0.2292379489 A1 A' (1) + 43 30 0.0270322156 0.7355839835 A1 A' (1) + 44 31 0.0307862200 0.8377356359 E A' (1) + 45 163 0.0307862200 0.8377356359 E A'' (2) + 46 32 0.0372430211 1.0134341272 A1 A' (1) + 47 164 0.0817326170 2.2240575779 E A'' (2) + 48 33 0.0817326170 2.2240575787 E A' (1) + 49 34 0.0818385863 2.2269411477 A1 A' (1) + 50 35 0.0859485597 2.3387792119 E A' (1) + 51 165 0.0859485598 2.3387792121 E A'' (2) + 52 36 0.0940454669 2.5591072574 A1 A' (1) + 53 37 0.1099554409 2.9920396584 E A' (1) + 54 166 0.1099554409 2.9920396585 E A'' (2) + 55 38 0.1175336008 3.1982518741 E A' (1) + 56 167 0.1175336008 3.1982518742 E A'' (2) + 57 39 0.1223922406 3.3304621838 A1 A' (1) + 58 168 0.1277201141 3.4754409926 A2 A'' (2) + 59 40 0.1374745748 3.7408733630 A1 A' (1) + 60 169 0.1407047168 3.8287699958 E A'' (2) + 61 41 0.1407047169 3.8287699967 E A' (1) + 62 170 0.1434975767 3.9047675777 E A'' (2) + 63 42 0.1434975768 3.9047675781 E A' (1) + 64 43 0.1447623015 3.9391824889 A1 A' (1) + 65 171 0.1524947777 4.1495938628 A2 A'' (2) + 66 172 0.1550702814 4.2196768817 E A'' (2) + 67 44 0.1550702814 4.2196768819 E A' (1) + 68 173 0.1740943437 4.7373479337 E A'' (2) + 69 45 0.1740943437 4.7373479339 E A' (1) + 70 174 0.1821561952 4.9567220670 E A'' (2) + 71 46 0.1821561953 4.9567220700 E A' (1) + 72 47 0.2090156232 5.6876042608 A1 A' (1) + 73 175 0.2322664561 6.3202915870 E A'' (2) + 74 48 0.2322664562 6.3202915913 E A' (1) + 75 49 0.2375414929 6.4638326366 A1 A' (1) + 76 50 0.2520159961 6.8577038932 A1 A' (1) + 77 51 0.2545353379 6.9262586673 E A' (1) + 78 176 0.2545353379 6.9262586678 E A'' (2) + 79 52 0.2716626170 7.3923156256 A1 A' (1) + 80 53 0.2999439031 8.1618885462 E A' (1) + 81 177 0.2999439031 8.1618885467 E A'' (2) + 82 54 0.3053950533 8.3102218839 A1 A' (1) + 83 178 0.3221595325 8.7664065544 E A'' (2) + 84 55 0.3221595325 8.7664065550 E A' (1) + 85 56 0.3289625584 8.9515263009 A1 A' (1) + 86 57 0.3414758308 9.2920297534 A1 A' (1) + 87 179 0.3563912959 9.6979001931 A2 A'' (2) + 88 180 0.3601875988 9.8012028470 E A'' (2) + 89 58 0.3601875988 9.8012028472 E A' (1) + 90 59 0.3796521688 10.3308607248 A1 A' (1) + 91 181 0.3797926881 10.3346844490 E A'' (2) + 92 60 0.3797926882 10.3346844502 E A' (1) + 93 182 0.3854020856 10.4873239148 E A'' (2) + 94 61 0.3854020857 10.4873239181 E A' (1) + 95 62 0.4176191246 11.3639941147 A1 A' (1) + 96 183 0.4529993544 12.3267391126 E A'' (2) + 97 63 0.4529993545 12.3267391147 E A' (1) + 98 64 0.4604410172 12.5292370518 A1 A' (1) + 99 184 0.4883784616 13.2894535632 E A'' (2) + 100 65 0.4883784617 13.2894535651 E A' (1) + 101 185 0.4955112187 13.4835457498 A2 A'' (2) + 102 66 0.5130139266 13.9598186457 A1 A' (1) + 103 186 0.5139570666 13.9854827906 E A'' (2) + 104 67 0.5139570667 13.9854827942 E A' (1) + 105 187 0.5523810266 15.0310518990 E A'' (2) + 106 68 0.5523810267 15.0310519005 E A' (1) + 107 69 0.6025730239 16.3968455799 E A' (1) + 108 188 0.6025730239 16.3968455799 E A'' (2) + 109 70 0.6089058805 16.5691713676 A1 A' (1) + 110 189 0.6134775645 16.6935732139 E A'' (2) + 111 71 0.6134775646 16.6935732170 E A' (1) + 112 72 0.6473146706 17.6143276814 A1 A' (1) + 113 190 0.6674259013 18.1615820919 E A'' (2) + 114 73 0.6674259014 18.1615820935 E A' (1) + 115 74 0.6765632425 18.4102217854 A1 A' (1) + 116 191 0.6798965081 18.5009245536 A2 A'' (2) + 117 75 0.7294417320 19.8491186371 E A' (1) + 118 192 0.7294417320 19.8491186372 E A'' (2) + 119 76 0.7407379913 20.1565054810 A1 A' (1) + 120 193 0.7490940993 20.3838867384 E A'' (2) + 121 77 0.7490940993 20.3838867385 E A' (1) + 122 78 0.8019282373 21.8215767252 A1 A' (1) + 123 194 0.8351904070 22.7266863762 E A'' (2) + 124 79 0.8351904073 22.7266863849 E A' (1) + 125 80 0.8933555991 24.3094417187 A1 A' (1) + 126 81 0.9068573443 24.6768428844 A1 A' (1) + 127 82 0.9130306958 24.8448283183 E A' (1) + 128 195 0.9130306958 24.8448283186 E A'' (2) + 129 83 0.9413714682 25.6160199433 E A' (1) + 130 196 0.9413714682 25.6160199434 E A'' (2) + 131 197 1.0098492161 27.4793941946 E A'' (2) + 132 84 1.0098492165 27.4793942051 E A' (1) + 133 85 1.0162031925 27.6522946830 A1 A' (1) + 134 198 1.0237575990 27.8578605348 A2 A'' (2) + 135 86 1.0454398021 28.4478632764 A1 A' (1) + 136 199 1.0779287838 29.3319334142 E A'' (2) + 137 87 1.0779287841 29.3319334210 E A' (1) + 138 200 1.1260347155 30.6409623644 A2 A'' (2) + 139 88 1.1306026336 30.7652617350 A1 A' (1) + 140 201 1.1621875602 31.6247312824 E A'' (2) + 141 89 1.1621875602 31.6247312826 E A' (1) + 142 90 1.1843615199 32.2281154014 A1 A' (1) + 143 202 1.1846014904 32.2346453320 E A'' (2) + 144 91 1.1846014904 32.2346453320 E A' (1) + 145 203 1.1952948443 32.5256262855 A2 A'' (2) + 146 204 1.2030927650 32.7378184940 E A'' (2) + 147 92 1.2030927652 32.7378184986 E A' (1) + 148 205 1.2496819575 34.0055748723 E A'' (2) + 149 93 1.2496819575 34.0055748726 E A' (1) + 150 94 1.2713287155 34.5946131061 A1 A' (1) + 151 206 1.2840842059 34.9417076436 E A'' (2) + 152 95 1.2840842060 34.9417076470 E A' (1) + 153 207 1.3172721746 35.8447981841 E A'' (2) + 154 96 1.3172721746 35.8447981850 E A' (1) + 155 208 1.3480598708 36.6825739909 E A'' (2) + 156 97 1.3480598708 36.6825739916 E A' (1) + 157 98 1.3483167109 36.6895629661 A1 A' (1) + 158 99 1.4230419475 38.7229400269 A1 A' (1) + 159 209 1.4302406411 38.9188264386 E A'' (2) + 160 100 1.4302406416 38.9188264535 E A' (1) + 161 101 1.4474787843 39.3879001632 E A' (1) + 162 210 1.4474787843 39.3879001633 E A'' (2) + 163 102 1.4754457069 40.1489188152 A1 A' (1) + 164 103 1.4850917138 40.4114000084 A1 A' (1) + 165 211 1.5254591125 41.5098527713 E A'' (2) + 166 104 1.5254591125 41.5098527723 E A' (1) + 167 212 1.5559434980 42.3393750722 A2 A'' (2) + 168 213 1.5755661405 42.8733343224 E A'' (2) + 169 105 1.5755661415 42.8733343478 E A' (1) + 170 106 1.6412506884 44.6607017386 A1 A' (1) + 171 214 1.6536340483 44.9976700908 A2 A'' (2) + 172 107 1.6621832472 45.2303056205 A1 A' (1) + 173 215 1.6623346019 45.2344241908 E A'' (2) + 174 108 1.6623346019 45.2344241915 E A' (1) + 175 216 1.7084980855 46.4905964424 E A'' (2) + 176 109 1.7084980857 46.4905964485 E A' (1) + 177 217 1.7271851470 46.9990972388 E A'' (2) + 178 110 1.7271851472 46.9990972433 E A' (1) + 179 218 1.7679583242 48.1085917953 E A'' (2) + 180 111 1.7679583242 48.1085917958 E A' (1) + 181 219 1.8470824059 50.2616675196 E A'' (2) + 182 112 1.8470824065 50.2616675352 E A' (1) + 183 220 1.8607867075 50.6345805226 E A'' (2) + 184 113 1.8607867077 50.6345805286 E A' (1) + 185 221 1.8760405011 51.0496573503 A2 A'' (2) + 186 114 1.8760633530 51.0502791801 A1 A' (1) + 187 115 1.9130175222 52.0558532467 A1 A' (1) + 188 222 1.9430423905 52.8728714504 E A'' (2) + 189 116 1.9430423905 52.8728714505 E A' (1) + 190 223 1.9537120011 53.1632063156 E A'' (2) + 191 117 1.9537120014 53.1632063224 E A' (1) + 192 224 2.1004632878 57.1565118414 E A'' (2) + 193 118 2.1004632889 57.1565118715 E A' (1) + 194 119 2.1263315412 57.8604228023 A1 A' (1) + 195 120 2.1862283384 59.4902975158 A1 A' (1) + 196 225 2.2285617787 60.6422489904 E A'' (2) + 197 121 2.2285617788 60.6422489924 E A' (1) + 198 122 2.2852408651 62.1845653417 A1 A' (1) + 199 226 2.3611570989 64.2503510850 E A'' (2) + 200 123 2.3611570989 64.2503510857 E A' (1) + 201 124 2.4776030716 67.4190070939 A1 A' (1) + 202 227 2.6209695718 71.3202078988 A2 A'' (2) + 203 228 2.6847834648 73.0566722073 E A'' (2) + 204 125 2.6847834654 73.0566722221 E A' (1) + 205 229 2.7739418269 75.4827945809 E A'' (2) + 206 126 2.7739418269 75.4827945824 E A' (1) + 207 127 2.8632371509 77.9126438781 A1 A' (1) + 208 128 3.0019705071 81.6877704239 A1 A' (1) + 209 230 3.0861658660 83.9788426158 E A'' (2) + 210 129 3.0861658661 83.9788426192 E A' (1) + 211 130 3.1292161230 85.1502996638 A1 A' (1) + 212 131 3.2071181189 87.2701207424 A1 A' (1) + 213 231 3.5928877615 97.7674463920 A2 A'' (2) + 214 132 3.6011437623 97.9921035937 E A' (1) + 215 232 3.6011437623 97.9921035939 E A'' (2) + 216 233 3.6365101025 98.9544706368 E A'' (2) + 217 133 3.6365101025 98.9544706375 E A' (1) + 218 134 3.6384270736 99.0066340717 A1 A' (1) + 219 234 3.6488324488 99.2897787272 E A'' (2) + 220 135 3.6488324489 99.2897787284 E A' (1) + 221 235 3.6611351006 99.6245509013 E A'' (2) + 222 136 3.6611351006 99.6245509014 E A' (1) + 223 137 3.6725807723 99.9360034632 A1 A' (1) + 224 138 3.7504191467 102.0540933124 A1 A' (1) + 225 236 3.7584762525 102.2733383056 E A'' (2) + 226 139 3.7584762525 102.2733383058 E A' (1) + 227 237 3.7759640286 102.7492048861 E A'' (2) + 228 140 3.7759640286 102.7492048879 E A' (1) + 229 238 3.8031630961 103.4893291401 E A'' (2) + 230 141 3.8031630961 103.4893291401 E A' (1) + 231 239 3.8308877544 104.2437554476 A2 A'' (2) + 232 142 4.0788465068 110.9910561266 A1 A' (1) + 233 240 4.1292939411 112.3638006032 E A'' (2) + 234 143 4.1292939412 112.3638006046 E A' (1) + 235 144 4.1691088377 113.4472190193 A1 A' (1) + 236 145 4.2246273019 114.9579532353 A1 A' (1) + 237 241 4.2694725099 116.1782533821 E A'' (2) + 238 146 4.2694725099 116.1782533822 E A' (1) + 239 242 4.5107864679 122.7447400132 E A'' (2) + 240 147 4.5107864680 122.7447400160 E A' (1) + 241 148 4.6373822674 126.1895868507 A1 A' (1) + 242 243 4.6724965030 127.1450937794 A2 A'' (2) + 243 149 4.8348980423 131.5642643290 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 14.10/ 3.97 seconds. +--executable xvscf finished with status 0 in 4.00 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337407 AO integrals were read. + 72409388 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48065028 AO integrals were read. + 49892380 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94271326 AO integrals were read. + 98082285 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3627936 1 123 1.7271851 1 + 2 -31.9334302 1 124 1.7679583 1 + 3 -27.4192690 1 125 1.8470824 1 + 4 -27.4092719 1 126 1.8607867 1 + 5 -20.6750773 1 127 1.8760634 1 + 6 -20.6724338 1 128 1.9130175 1 + 7 -20.6724335 1 129 1.9430424 1 + 8 -11.4010217 1 130 1.9537120 1 + 9 -11.4008437 1 131 2.1004633 1 + 10 -11.4008403 1 132 2.1263315 1 + 11 -4.1255554 1 133 2.1862283 1 + 12 -2.7145562 1 134 2.2285618 1 + 13 -2.7026223 1 135 2.2852409 1 + 14 -1.5074951 1 136 2.3611571 1 + 15 -1.5052781 1 137 2.4776031 1 + 16 -1.5052198 1 138 2.6847835 1 + 17 -0.8443253 1 139 2.7739418 1 + 18 -0.8100949 1 140 2.8632372 1 + 19 -0.8059547 1 141 3.0019705 1 + 20 -0.7079592 1 142 3.0861659 1 + 21 -0.6599407 1 143 3.1292161 1 + 22 -0.6443543 1 144 3.2071181 1 + 23 -0.6397011 1 145 3.6011438 1 + 24 -0.6332999 1 146 3.6365101 1 + 25 -0.6187484 1 147 3.6384271 1 + 26 -0.6028732 1 148 3.6488324 1 + 27 -0.4963285 1 149 3.6611351 1 + 28 -0.3403049 1 150 3.6725808 1 + 29 -27.4092719 2 151 3.7504191 1 + 30 -20.6724338 2 152 3.7584763 1 + 31 -11.4008403 2 153 3.7759640 1 + 32 -2.7026223 2 154 3.8031631 1 + 33 -1.5052781 2 155 4.0788465 1 + 34 -0.8100949 2 156 4.1292939 1 + 35 -0.6599407 2 157 4.1691088 1 + 36 -0.6443543 2 158 4.2246273 1 + 37 -0.6345526 2 159 4.2694725 1 + 38 -0.6332999 2 160 4.5107865 1 + 39 -0.6187484 2 161 4.6373823 1 + 40 -0.4963285 2 162 4.8348980 1 + 41 -0.3403049 2 163 0.0307862 2 + 42 0.0084243 1 164 0.0817326 2 + 43 0.0270322 1 165 0.0859486 2 + 44 0.0307862 1 166 0.1099554 2 + 45 0.0372430 1 167 0.1175336 2 + 46 0.0817326 1 168 0.1277201 2 + 47 0.0818386 1 169 0.1407047 2 + 48 0.0859486 1 170 0.1434976 2 + 49 0.0940455 1 171 0.1524948 2 + 50 0.1099554 1 172 0.1550703 2 + 51 0.1175336 1 173 0.1740943 2 + 52 0.1223922 1 174 0.1821562 2 + 53 0.1374746 1 175 0.2322665 2 + 54 0.1407047 1 176 0.2545353 2 + 55 0.1434976 1 177 0.2999439 2 + 56 0.1447623 1 178 0.3221595 2 + 57 0.1550703 1 179 0.3563913 2 + 58 0.1740943 1 180 0.3601876 2 + 59 0.1821562 1 181 0.3797927 2 + 60 0.2090156 1 182 0.3854021 2 + 61 0.2322665 1 183 0.4529994 2 + 62 0.2375415 1 184 0.4883785 2 + 63 0.2520160 1 185 0.4955112 2 + 64 0.2545353 1 186 0.5139571 2 + 65 0.2716626 1 187 0.5523810 2 + 66 0.2999439 1 188 0.6025730 2 + 67 0.3053951 1 189 0.6134776 2 + 68 0.3221595 1 190 0.6674259 2 + 69 0.3289626 1 191 0.6798965 2 + 70 0.3414758 1 192 0.7294417 2 + 71 0.3601876 1 193 0.7490941 2 + 72 0.3796522 1 194 0.8351904 2 + 73 0.3797927 1 195 0.9130307 2 + 74 0.3854021 1 196 0.9413715 2 + 75 0.4176191 1 197 1.0098492 2 + 76 0.4529994 1 198 1.0237576 2 + 77 0.4604410 1 199 1.0779288 2 + 78 0.4883785 1 200 1.1260347 2 + 79 0.5130139 1 201 1.1621876 2 + 80 0.5139571 1 202 1.1846015 2 + 81 0.5523810 1 203 1.1952948 2 + 82 0.6025730 1 204 1.2030928 2 + 83 0.6089059 1 205 1.2496820 2 + 84 0.6134776 1 206 1.2840842 2 + 85 0.6473147 1 207 1.3172722 2 + 86 0.6674259 1 208 1.3480599 2 + 87 0.6765632 1 209 1.4302406 2 + 88 0.7294417 1 210 1.4474788 2 + 89 0.7407380 1 211 1.5254591 2 + 90 0.7490941 1 212 1.5559435 2 + 91 0.8019282 1 213 1.5755661 2 + 92 0.8351904 1 214 1.6536340 2 + 93 0.8933556 1 215 1.6623346 2 + 94 0.9068573 1 216 1.7084981 2 + 95 0.9130307 1 217 1.7271851 2 + 96 0.9413715 1 218 1.7679583 2 + 97 1.0098492 1 219 1.8470824 2 + 98 1.0162032 1 220 1.8607867 2 + 99 1.0454398 1 221 1.8760405 2 + 100 1.0779288 1 222 1.9430424 2 + 101 1.1306026 1 223 1.9537120 2 + 102 1.1621876 1 224 2.1004633 2 + 103 1.1843615 1 225 2.2285618 2 + 104 1.1846015 1 226 2.3611571 2 + 105 1.2030928 1 227 2.6209696 2 + 106 1.2496820 1 228 2.6847835 2 + 107 1.2713287 1 229 2.7739418 2 + 108 1.2840842 1 230 3.0861659 2 + 109 1.3172722 1 231 3.5928878 2 + 110 1.3480599 1 232 3.6011438 2 + 111 1.3483167 1 233 3.6365101 2 + 112 1.4230419 1 234 3.6488324 2 + 113 1.4302406 1 235 3.6611351 2 + 114 1.4474788 1 236 3.7584763 2 + 115 1.4754457 1 237 3.7759640 2 + 116 1.4850917 1 238 3.8031631 2 + 117 1.5254591 1 239 3.8308878 2 + 118 1.5755661 1 240 4.1292939 2 + 119 1.6412507 1 241 4.2694725 2 + 120 1.6621832 1 242 4.5107865 2 + 121 1.6623346 1 243 4.6724965 2 + 122 1.7084981 1 +------------------------------------------------------------------------ + -261.36279363242699 -31.933430179353490 -27.419268999284196 -27.409271901979078 -20.675077317108109 -20.672433806338333 -20.672433457858553 -11.401021707365746 -11.400843744655225 -11.400840326067794 -4.1255554368888987 -2.7145561582937305 -2.7026223316453115 -1.5074950857925911 -1.5052781165936939 -1.5052198424934469 -0.84432530865980659 -0.81009486794900776 -0.80595465912662112 -0.70795915247431396 -0.65994071978641777 -0.64435431603472715 -0.63970107430478818 -0.63329992683957714 -0.61874836690773094 -0.60287321679004668 -0.49632851451997362 -0.34030494550853740 -27.409271901980297 -20.672433806338425 -11.400840326067783 -2.7026223316458822 -1.5052781165942624 -0.81009486794929275 -0.65994071978658941 -0.64435431603465843 -0.63455264761869501 -0.63329992683989023 -0.61874836690789081 -0.49632851452036031 -0.34030494550691659 8.4243401209821954E-003 2.7032215625694696E-002 3.0786220000061294E-002 3.7243021139332026E-002 8.1732617043956360E-002 8.1838586262748883E-002 8.5948559746231737E-002 9.4045466921874071E-002 0.10995544087014200 0.11753360081144607 0.12239224058552066 0.13747457481367856 0.14070471686119967 0.14349757675647179 0.14476230153277989 0.15507028142802193 0.17409434368940707 0.18215619533721916 0.20901562324972942 0.23226645622349759 0.23754149289747362 0.25201599611454356 0.25453533785725246 0.27166261696118138 0.29994390311576402 0.30539505330153671 0.32215953250788304 0.32896255840195382 0.34147583078891841 0.36018759881120221 0.37965216883616648 0.37979268816658096 0.38540208573540424 0.41761912460009032 0.45299935447798234 0.46044101718658759 0.48837846167912630 0.51301392658123890 0.51395706674172303 0.55238102670267974 0.60257302390265632 0.60890588045630634 0.61347756457775959 0.64731467057413017 0.66742590137819202 0.67656324247666921 0.72944173198875972 0.74073799133029827 0.74909409929184745 0.80192823732713348 0.83519040729447613 0.89335559906606710 0.90685734428516485 0.91303069576107954 0.94137146821206741 1.0098492164545276 1.0162031924857247 1.0454398020937234 1.0779287840609322 1.1306026335637867 1.1621875601755534 1.1843615198716777 1.1846014904206330 1.2030927651639278 1.2496819574644555 1.2713287155429351 1.2840842059867792 1.3172721745912810 1.3480598708403013 1.3483167109416021 1.4230419474688845 1.4302406416231479 1.4474787843091093 1.4754457068579481 1.4850917138009065 1.5254591125373735 1.5755661414784692 1.6412506884374760 1.6621832471955720 1.6623346019047898 1.7084980857130143 1.7271851472017896 1.7679583242272086 1.8470824065191045 1.8607867076908420 1.8760633529607138 1.9130175221702499 1.9430423905059611 1.9537120013675113 2.1004632888850581 2.1263315411701811 2.1862283383885885 2.2285617787594347 2.2852408651041056 2.3611570988978814 2.4776030715841650 2.6847834653681772 2.7739418269489722 2.8632371508946011 3.0019705070902316 3.0861658661285181 3.1292161229769100 3.2071181188971223 3.6011437622703659 3.6365101025128865 3.6384270735659721 3.6488324488652721 3.6611351005935560 3.6725807723231898 3.7504191467312360 3.7584762524706212 3.7759640286372411 3.8031630960776401 4.0788465068100122 4.1292939411733256 4.1691088377110868 4.2246273019425251 4.2694725098847206 4.5107864679914123 4.6373822674026659 4.8348980423012566 3.0786220000157172E-002 8.1732617016740755E-002 8.5948559751987202E-002 0.10995544087433384 0.11753360081480999 0.12772011409772802 0.14070471682988295 0.14349757674184782 0.15249477771143002 0.15507028142122631 0.17409434368215987 0.18215619522502036 0.23226645606809762 0.25453533787577642 0.29994390313346753 0.32215953248340118 0.35639129589877566 0.36018759880545004 0.37979268812252637 0.38540208561494277 0.45299935440247924 0.48837846161248810 0.49551121865315734 0.51395706660899110 0.55238102664879607 0.60257302390395762 0.61347756446114576 0.66742590131877810 0.67989650807757995 0.72944173199344164 0.74909409928841841 0.83519040697412594 0.91303069577154439 0.94137146821332685 1.0098492160667754 1.0237575989906120 1.0779287838109572 1.1260347154697707 1.1621875601663851 1.1846014904206095 1.1952948443444611 1.2030927649950438 1.2496819574506939 1.2840842058605777 1.3172721745612910 1.3480598708133122 1.4302406410767703 1.4474787843114987 1.5254591124998234 1.5559434979763216 1.5755661405451113 1.6536340482700513 1.6623346018775063 1.7084980854896119 1.7271851470357167 1.7679583242100445 1.8470824059467155 1.8607867074697952 1.8760405011345922 1.9430423905013705 1.9537120011194147 2.1004632877782696 2.2285617786856906 2.3611570988717805 2.6209695718298702 2.6847834648226820 2.7739418268950766 3.0861658660037428 3.5928877615237886 3.6011437622797460 3.6365101024902851 3.6488324488201798 3.6611351005871278 3.7584762524630051 3.7759640285725826 3.8031630960770793 3.8308877544099160 4.1292939411222633 4.2694725098784536 4.5107864678879306 4.6724965030418497 + @CHECKOUT-I, Total execution time (CPU/WALL): 918.40/ 190.72 seconds. +--executable xvtran finished with status 0 in 190.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306268 + PPPH 85169425 + PPHH 17237291 + PHPH 8882668 + PHHH 3599568 + HHHH 188833 + + TOTAL 220384053 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.21/ 27.49 seconds. +--executable xintprc finished with status 0 in 27.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.44/ 6.44 seconds. +--executable xfillfc finished with status 0 in 6.46 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96259 1.96259 1.96258 + 1.96126 1.95089 1.93934 1.93934 1.93846 1.93846 1.93634 1.93555 + 1.93555 1.93114 1.92989 1.92989 1.91393 1.90342 1.90342 1.87244 + 1.87244 0.12267 0.12267 0.10357 0.10357 0.08821 0.08009 0.07080 + 0.06826 0.06826 0.02826 0.02671 0.02671 0.02440 0.02380 0.02380 + 0.02135 0.01809 0.01809 0.01308 0.01300 0.01300 0.01255 0.01240 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00894 + 0.00876 0.00876 0.00843 0.00834 0.00834 0.00769 0.00769 0.00765 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00518 0.00518 0.00472 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00319 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00232 0.00232 + 0.00210 0.00210 0.00209 0.00205 0.00205 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00103 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1001.61/ 138.55 seconds. +--executable xdens finished with status 0 in 138.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.03/ 42.69 seconds. +--executable xanti finished with status 0 in 42.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 983.45/ 33.22 seconds. +--executable xbcktrn finished with status 0 in 33.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3453359255 + FE#1 y -0.0000000000 + C #2 x 1.3530020337 + C #2 y -0.0000000000 + C #3 x 0.1148388312 + C #3 y 1.4858847027 + C #3 z -2.5736277990 + C #4 x 0.0574194155 + C #4 y -1.4858847027 + O #5 x -1.7039076572 + O #5 y -0.0000000000 + O #6 x -0.1111256991 + O #6 y -1.7178588217 + O #6 z 2.9754187594 + O #7 x -0.0555628495 + O #7 y 1.7178588218 + + + FE#1 0.3453359255 -0.0000000000 0.0000000000 + C #2 1.3530020337 -0.0000000000 0.0000000000 + C #3 1 0.0574194156 0.7429423513 -1.2868138995 + C #3 2 0.0574194156 0.7429423513 1.2868138995 + C #4 0.0574194155 -1.4858847027 0.0000000000 + O #5 -1.7039076572 -0.0000000000 0.0000000000 + O #6 1 -0.0555628496 -0.8589294109 1.4877093797 + O #6 2 -0.0555628496 -0.8589294109 -1.4877093797 + O #7 -0.0555628495 1.7178588218 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.6520541630 + FE#1 y -0.0000000084 + C #2 x 0.2414556189 + C #2 y 0.0000000038 + C #3 x -9.7664687002 + C #3 y -0.8978939995 + C #3 z 1.5551980115 + C #4 x -4.8832343473 + C #4 y 0.8978940100 + O #5 x 58.3036776809 + O #5 y -0.0000000005 + O #6 x -2.8289173923 + O #6 y 55.3265119093 + O #6 z -95.8283296290 + O #7 x -1.4144586971 + O #7 y -55.3265119146 + + + FE#1 -39.6520541630 -0.0000000084 0.0000000000 + C #2 0.2414556189 0.0000000038 0.0000000000 + C #3 1 -4.8832343501 -0.4489469997 0.7775990057 + C #3 2 -4.8832343501 -0.4489469997 -0.7775990057 + C #4 -4.8832343473 0.8978940100 0.0000000000 + O #5 58.3036776809 -0.0000000005 0.0000000000 + O #6 1 -1.4144586962 27.6632559546 -47.9141648145 + O #6 2 -1.4144586962 27.6632559546 47.9141648145 + O #7 -1.4144586971 -55.3265119146 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1342878695 + FE#1 y 0.0000000002 + C #2 x 1.0384356455 + C #2 y -0.0000000001 + C #3 x -0.0083356584 + C #3 y 1.0028959313 + C #3 z -1.7370667074 + C #4 x -0.0041678293 + C #4 y -1.0028959317 + O #5 x -0.8066539744 + O #5 y 0.0000000000 + O #6 x -0.0566602093 + O #6 y -0.8009931589 + O #6 z 1.3873608478 + O #7 x -0.0283301046 + O #7 y 0.8009931592 + + + FE#1 -0.1342878695 0.0000000002 0.0000000000 + C #2 1.0384356455 -0.0000000001 0.0000000000 + C #3 1 -0.0041678292 0.5014479657 -0.8685333537 + C #3 2 -0.0041678292 0.5014479657 0.8685333537 + C #4 -0.0041678293 -1.0028959317 0.0000000000 + O #5 -0.8066539744 0.0000000000 0.0000000000 + O #6 1 -0.0283301046 -0.4004965795 0.6936804239 + O #6 2 -0.0283301046 -0.4004965795 -0.6936804239 + O #7 -0.0283301046 0.8009931592 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.01750481 -5.12798662 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.29 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.3729384987 + FE#1 y 0.0000000082 + C #2 x 6.4594942678 + C #2 y -0.0000000036 + C #3 x 4.4415130839 + C #3 y 5.8691816227 + C #3 z -10.1657207545 + C #4 x 2.2207565392 + C #4 y -5.8691816328 + O #5 x -34.0880035045 + O #5 y 0.0000000005 + O #6 x 1.0622007427 + O #6 y -32.1533021934 + O #6 z 55.6911530269 + O #7 x 0.5311003722 + O #7 y 32.1533021985 + + + FE#1 19.3729384987 0.0000000082 0.0000000000 + C #2 6.4594942678 -0.0000000036 0.0000000000 + C #3 1 2.2207565419 2.9345908113 -5.0828603772 + C #3 2 2.2207565419 2.9345908113 5.0828603772 + C #4 2.2207565392 -5.8691816328 0.0000000000 + O #5 -34.0880035045 0.0000000005 0.0000000000 + O #6 1 0.5311003713 -16.0766510967 27.8455765134 + O #6 2 0.5311003713 -16.0766510967 -27.8455765134 + O #7 0.5311003722 32.1533021985 0.0000000000 + + + Evaluation of 2e integral derivatives required 2077.13 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0000847197 + FE#1 y -0.0000000000 + C #2 x -0.0000101679 + C #2 y 0.0000000000 + C #3 x -0.0000048919 + C #3 y 0.0000109077 + C #3 z -0.0000188927 + C #4 x -0.0000024460 + C #4 y -0.0000109077 + O #5 x -0.0000672869 + O #5 y -0.0000000000 + O #6 x 0.0000000486 + O #6 y 0.0000308372 + O #6 z -0.0000534117 + O #7 x 0.0000000243 + O #7 y -0.0000308372 + + + FE#1 0.0000847197 -0.0000000000 0.0000000000 + C #2 -0.0000101679 0.0000000000 0.0000000000 + C #3 1 -0.0000024460 0.0000054539 -0.0000094463 + C #3 2 -0.0000024460 0.0000054539 0.0000094463 + C #4 -0.0000024460 -0.0000109077 0.0000000000 + O #5 -0.0000672869 -0.0000000000 0.0000000000 + O #6 1 0.0000000243 0.0000154186 -0.0000267058 + O #6 2 0.0000000243 0.0000154186 0.0000267058 + O #7 0.0000000243 -0.0000308372 0.0000000000 + + + Molecular gradient norm 0.131E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.54933479 -1.39627000 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2081.39/ 177.76 seconds. +--executable xvdint finished with status 0 in 177.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 9. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000084719668671 -0.000000000001435 0.000000000000000 + -0.000010167869406 0.000000000000193 0.000000000000000 + -0.000002445957211 0.000005453852171 -0.000009446348976 + -0.000002445957211 0.000005453852171 0.000009446348976 + -0.000002445957356 -0.000010907704776 0.000000000000000 + -0.000067286875601 -0.000000000000062 0.000000000000000 + 0.000000024316042 0.000015418617968 -0.000026705829208 + 0.000000024316042 0.000015418617968 0.000026705829208 + 0.000000024316069 -0.000030837234087 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .19146E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.320446113269704 -0.000010167869410 + [rFeCE] 3.482184187083023 0.000010960108332 + [aCAxC] 1.593357880289190 0.000005743673609 + [rFeCE] 3.482184187083023 0.000010960108332 + [aCAxC] 1.593357880289190 0.000005743673609 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.482184187083023 0.000010960108332 + [aCAxC] 1.593357880289190 0.000005743673609 + [dnC ] -2.094395102393196 0.000000000001436 + [rFeOA] 5.519239507627756 -0.000067286875605 + [aCAxC] 1.593357880289190 0.000005743673609 + [d0 ] 0.000000000000000 -0.000000000000081 + [rFeOE] 5.673810954086212 0.000030837125872 + [aCAxO] 1.572782993234437 -0.000000485560534 + [d0 ] 0.000000000000000 -0.000000000000081 + [rFeOE] 5.673810954086211 0.000030837125872 + [aCAxO] 1.572782993234437 -0.000000485560534 + [d0 ] 0.000000000000000 -0.000000000000081 + [rFeOE] 5.673810954086211 0.000030837125872 + [aCAxO] 1.572782993234437 -0.000000485560534 + [d0 ] -0.000000000000000 -0.000000000000081 + 8 -1 0 **** + Hessian from cycle 8 read. + BFGS update using last two gradients and previous step. + Optimization cycle 9. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.508417 -0.039909 0.145029 -1.478952 0.255225 + rFeCE -0.039909 1.200296 -0.247857 0.071684 -1.093827 + aCAxC 0.145029 -0.247857 0.984816 -0.165154 0.279383 + rFeOA -1.478952 0.071684 -0.165154 1.708252 -0.360811 + rFeOE 0.255225 -1.093827 0.279383 -0.360811 1.280284 + aCAxO -0.068250 0.231592 -0.657216 0.065234 -0.241056 + + aCAxO + rFeCA -0.068250 + rFeCE 0.231592 + aCAxC -0.657216 + rFeOA 0.065234 + rFeOE -0.241056 + aCAxO 0.559377 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.157357 0.446981 0.557105 0.010891 0.340712 + rFeCE 0.026277 0.496604 -0.504250 -0.280097 0.598922 + aCAxC 0.562568 -0.131523 -0.077144 -0.749324 -0.255202 + rFeOA 0.182969 0.496094 0.438449 -0.038615 -0.334457 + rFeOE 0.072392 0.509756 -0.477158 0.287075 -0.546607 + aCAxO 0.786986 -0.174166 -0.097455 0.525392 0.222346 + + 6 + rFeCA 0.590659 + rFeCE -0.247515 + aCAxC 0.183445 + rFeOA -0.644067 + rFeOE 0.355017 + aCAxO -0.123886 + The eigenvalues of the Hessian matrix: + 0.07665 0.09761 0.15384 1.23532 2.32744 3.35058 + Gradients along Hessian eigenvectors: + -0.00000 -0.00000 -0.00007 0.00000 -0.00000 0.00005 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00040. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000101679 0.0001416818 1.7571044045 1.7572460863 + rFeCE 0.0000109601 -0.0000650371 1.8426925069 1.8426274698 + aCAxC 0.0000057437 -0.0003649768 91.2926817945 91.2923168177 + rFeOA -0.0000672869 0.0001243291 2.9206557546 2.9207800837 + rFeOE 0.0000308371 -0.0000641455 3.0024514411 3.0023872956 + aCAxO -0.0000004856 -0.0003486961 90.1138276023 90.1134789062 +-------------------------------------------------------------------------- + Minimum force: 0.000000486 / RMS force: 0.000030917 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303896543 0.0396679298 0.0396679298 + Rotational constants (in MHz): + 911.0590444615 1189.2147833579 1189.2147833579 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74303086 0.00000000 -0.00000000 + C 6 2.57768299 0.00000000 -0.00000000 + C 6 -0.82156273 1.74058780 -3.01478650 + C 6 -0.82156273 -3.48117560 0.00000000 + C 6 -0.82156273 1.74058780 3.01478650 + O 8 4.77644360 0.00000000 -0.00000000 + O 8 -0.75426805 2.83683930 -4.91354981 + O 8 -0.75426805 -5.67367861 0.00000000 + O 8 -0.75426805 2.83683930 4.91354981 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75725 0.00000 + C [ 3] 1.84263 2.57473 0.00000 + C [ 4] 1.84263 2.57473 3.19071 0.00000 + C [ 5] 1.84263 2.57473 3.19071 3.19071 0.00000 + O [ 6] 2.92078 1.16353 3.48841 3.48841 3.48841 + O [ 7] 3.00239 3.48183 1.16077 4.23556 4.23556 + O [ 8] 3.00239 3.48183 4.23556 1.16077 4.23556 + O [ 9] 3.00239 3.48183 4.23556 4.23556 1.16077 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19285 0.00000 + O [ 8] 4.19285 5.20028 0.00000 + O [ 9] 4.19285 5.20028 5.20028 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303896543 0.0396679298 0.0396679298 + Rotational constants (in MHz): + 911.0590444615 1189.2147833579 1189.2147833579 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.45/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.743030858524778 0.000000000000000 -0.000000000000001 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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1 3 1 1 1 + +Running with 32 threads/proc + +O #6 -0.754268050689224 2.836839304302002 -4.913549807959417 + 10 4 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 7.8960000000000002E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 580.1151286701 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.29/ 0.10 SECONDS. + @TWOEL-I, 69337560 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94271363 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48065100 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211674023. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1410.27/ 62.16 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1411.38/ 62.34 seconds. +--executable xvmol finished with status 0 in 62.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.243585502036922 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.243576317256384 0.1404531138D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243571726203527 0.1293398233D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243569430301477 0.1232642652D-03 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.243568283735613 0.7331252187D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.243567710444722 0.4017210729D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.243567423835657 0.2851153867D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.243567280582056 0.1860246176D-04 + current occupation vector + 28 13 + 28 13 + 8 -1713.243567137481705 0.1306678793D-04 + current occupation vector + 28 13 + 28 13 + 9 -1713.243567137472155 0.2733079586D-05 + current occupation vector + 28 13 + 28 13 + 10 -1713.243567137465334 0.2164376716D-05 + current occupation vector + 28 13 + 28 13 + 11 -1713.243567137491254 0.1107127386D-05 + current occupation vector + 28 13 + 28 13 + 12 -1713.243567137469427 0.5035799328D-06 + current occupation vector + 28 13 + 28 13 + 13 -1713.243567137478522 0.3402559082D-06 + current occupation vector + 28 13 + 28 13 + 14 -1713.243567137483524 0.2321016648D-06 + current occupation vector + 28 13 + 28 13 + 15 -1713.243567137483069 0.1125140740D-06 + current occupation vector + 28 13 + 28 13 + 16 -1713.243567137485343 0.6023614504D-07 + current occupation vector + 28 13 + 28 13 + 17 -1713.243567137494438 0.5915670342D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.243567137500349 0.2519466485D-07 + current occupation vector + 28 13 + 28 13 + 19 -1713.243567137512628 0.9384506394D-08 + current occupation vector + 28 13 + 28 13 + 20 -1713.243567137486252 0.5266031389D-08 + current occupation vector + 28 13 + 28 13 + 21 -1713.243567137474884 0.1227920965D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.243567137488981 0.3348005054D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.243567137488071 0.4238094764D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.243567137500804 0.3434246776D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.243567137476703 0.1517742237D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.243567137487616 0.2196935078D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243567137499895 0.1793360349D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000810 + E(SCF)= -1713.243567137497166 0.9773328813D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3627985370 -7112.0433174872 A1 A' (1) + 2 2 -31.9334371581 -868.9530017877 A1 A' (1) + 3 3 -27.4192730677 -746.1163519935 A1 A' (1) + 4 4 -27.4092799809 -745.8444262770 E A' (1) + 5 150 -27.4092799809 -745.8444262770 E A'' (2) + 6 5 -20.6751084145 -562.5983019023 A1 A' (1) + 7 151 -20.6724246740 -562.5252736118 A'' (2) + 8 6 -20.6724246740 -562.5252736118 A' (1) + 9 7 -20.6724243253 -562.5252641229 A' (1) + 10 8 -11.4010451715 -310.2382113228 A1 A' (1) + 11 9 -11.4008348690 -310.2324887016 A' (1) + 12 152 -11.4008314309 -310.2323951449 A'' (2) + 13 10 -11.4008314309 -310.2323951449 A' (1) + 14 11 -4.1255633282 -112.2622854650 A1 A' (1) + 15 12 -2.7145572506 -73.8668581067 A1 A' (1) + 16 153 -2.7026328116 -73.5423776270 E A'' (2) + 17 13 -2.7026328116 -73.5423776269 E A' (1) + 18 14 -1.5075278567 -41.0219184946 A1 A' (1) + 19 154 -1.5052700638 -40.9604808261 E A'' (2) + 20 15 -1.5052700638 -40.9604808261 E A' (1) + 21 16 -1.5052167377 -40.9590297503 A1 A' (1) + 22 17 -0.8443312872 -22.9754223718 A1 A' (1) + 23 155 -0.8100890809 -22.0436445696 E A'' (2) + 24 18 -0.8100890809 -22.0436445696 E A' (1) + 25 19 -0.8059650367 -21.9314236215 A1 A' (1) + 26 20 -0.7079682448 -19.2647953443 A1 A' (1) + 27 21 -0.6599497540 -17.9581457808 E A' (1) + 28 156 -0.6599497540 -17.9581457808 E A'' (2) + 29 22 -0.6443523166 -17.5337179306 E A' (1) + 30 157 -0.6443523166 -17.5337179306 E A'' (2) + 31 23 -0.6397006846 -17.4071405911 A1 A' (1) + 32 158 -0.6345468402 -17.2668973551 A2 A'' (2) + 33 24 -0.6332978214 -17.2329098241 E A' (1) + 34 159 -0.6332978214 -17.2329098241 E A'' (2) + 35 25 -0.6187606922 -16.8373344278 E A' (1) + 36 160 -0.6187606922 -16.8373344278 E A'' (2) + 37 26 -0.6028729195 -16.4050061548 A1 A' (1) + 38 161 -0.4963409972 -13.5061251727 E A'' (2) + 39 27 -0.4963409972 -13.5061251727 E A' (1) + 40 28 -0.3403069197 -9.2602220656 E A' (1) + 41 162 -0.3403069197 -9.2602220656 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084268046 0.2293050106 A1 A' (1) + 43 30 0.0270316970 0.7355698711 A1 A' (1) + 44 31 0.0307864653 0.8377423115 E A' (1) + 45 163 0.0307864653 0.8377423115 E A'' (2) + 46 32 0.0372438499 1.0134566792 A1 A' (1) + 47 33 0.0817345281 2.2241095812 E A' (1) + 48 164 0.0817345282 2.2241095826 E A'' (2) + 49 34 0.0818382759 2.2269327028 A1 A' (1) + 50 35 0.0859478914 2.3387610259 E A' (1) + 51 165 0.0859478914 2.3387610262 E A'' (2) + 52 36 0.0940461803 2.5591266706 A1 A' (1) + 53 37 0.1099489072 2.9918618673 E A' (1) + 54 166 0.1099489072 2.9918618674 E A'' (2) + 55 38 0.1175359222 3.1983150410 E A' (1) + 56 167 0.1175359222 3.1983150413 E A'' (2) + 57 39 0.1223905984 3.3304174986 A1 A' (1) + 58 168 0.1277249313 3.4755720759 A2 A'' (2) + 59 40 0.1374737434 3.7408507391 A1 A' (1) + 60 41 0.1407098582 3.8289098993 E A' (1) + 61 169 0.1407098582 3.8289099002 E A'' (2) + 62 42 0.1434998106 3.9048283640 E A' (1) + 63 170 0.1434998106 3.9048283642 E A'' (2) + 64 43 0.1447622812 3.9391819367 A1 A' (1) + 65 171 0.1524954061 4.1496109628 A2 A'' (2) + 66 44 0.1550679660 4.2196138746 E A' (1) + 67 172 0.1550679660 4.2196138747 E A'' (2) + 68 45 0.1740900418 4.7372308723 E A' (1) + 69 173 0.1740900418 4.7372308727 E A'' (2) + 70 46 0.1821576357 4.9567612631 E A' (1) + 71 174 0.1821576359 4.9567612700 E A'' (2) + 72 47 0.2090183470 5.6876783779 A1 A' (1) + 73 48 0.2322672033 6.3203119201 E A' (1) + 74 175 0.2322672035 6.3203119244 E A'' (2) + 75 49 0.2375379006 6.4637348858 A1 A' (1) + 76 50 0.2520040753 6.8573795112 A1 A' (1) + 77 51 0.2545398005 6.9263801029 E A' (1) + 78 176 0.2545398007 6.9263801081 E A'' (2) + 79 52 0.2716647913 7.3923747925 A1 A' (1) + 80 53 0.2999443190 8.1618998633 E A' (1) + 81 177 0.2999443191 8.1618998645 E A'' (2) + 82 54 0.3053977864 8.3102962560 A1 A' (1) + 83 55 0.3221583415 8.7663741466 E A' (1) + 84 178 0.3221583415 8.7663741471 E A'' (2) + 85 56 0.3289585676 8.9514177049 A1 A' (1) + 86 57 0.3414802762 9.2921507189 A1 A' (1) + 87 179 0.3563935945 9.6979627410 A2 A'' (2) + 88 180 0.3601860859 9.8011616798 E A'' (2) + 89 58 0.3601860859 9.8011616800 E A' (1) + 90 59 0.3796650906 10.3312123446 A1 A' (1) + 91 60 0.3797904187 10.3346226947 E A' (1) + 92 181 0.3797904188 10.3346226967 E A'' (2) + 93 61 0.3854056555 10.4874210551 E A' (1) + 94 182 0.3854056556 10.4874210600 E A'' (2) + 95 62 0.4176172546 11.3639432291 A1 A' (1) + 96 63 0.4530022760 12.3268186128 E A' (1) + 97 183 0.4530022761 12.3268186153 E A'' (2) + 98 64 0.4604353009 12.5290815029 A1 A' (1) + 99 65 0.4883803134 13.2895039525 E A' (1) + 100 184 0.4883803135 13.2895039564 E A'' (2) + 101 185 0.4955211801 13.4838168151 A2 A'' (2) + 102 66 0.5130211567 13.9600153886 A1 A' (1) + 103 67 0.5139594808 13.9855484838 E A' (1) + 104 186 0.5139594810 13.9855484900 E A'' (2) + 105 187 0.5523857503 15.0311804356 E A'' (2) + 106 68 0.5523857503 15.0311804358 E A' (1) + 107 69 0.6025708665 16.3967868728 E A' (1) + 108 188 0.6025708665 16.3967868732 E A'' (2) + 109 70 0.6089130949 16.5693676822 A1 A' (1) + 110 189 0.6134804961 16.6936529873 E A'' (2) + 111 71 0.6134804961 16.6936529880 E A' (1) + 112 72 0.6473029029 17.6140074671 A1 A' (1) + 113 73 0.6674292550 18.1616733515 E A' (1) + 114 190 0.6674292552 18.1616733565 E A'' (2) + 115 74 0.6765498348 18.4098569429 A1 A' (1) + 116 191 0.6798973006 18.5009461185 A2 A'' (2) + 117 75 0.7294503880 19.8493541782 E A' (1) + 118 192 0.7294503880 19.8493541785 E A'' (2) + 119 76 0.7407370516 20.1564799095 A1 A' (1) + 120 193 0.7490823565 20.3835672011 E A'' (2) + 121 77 0.7490823565 20.3835672012 E A' (1) + 122 78 0.8018978046 21.8207486098 A1 A' (1) + 123 194 0.8352044232 22.7270677763 E A'' (2) + 124 79 0.8352044233 22.7270677802 E A' (1) + 125 80 0.8933586125 24.3095237197 A1 A' (1) + 126 81 0.9068537592 24.6767453292 A1 A' (1) + 127 195 0.9130371024 24.8450026506 E A'' (2) + 128 82 0.9130371024 24.8450026513 E A' (1) + 129 83 0.9413561480 25.6156030596 E A' (1) + 130 196 0.9413561480 25.6156030597 E A'' (2) + 131 197 1.0098619202 27.4797398929 E A'' (2) + 132 84 1.0098619202 27.4797398930 E A' (1) + 133 85 1.0161952444 27.6520784047 A1 A' (1) + 134 198 1.0238017276 27.8590613354 A2 A'' (2) + 135 86 1.0454418083 28.4479178687 A1 A' (1) + 136 199 1.0779299597 29.3319654130 E A'' (2) + 137 87 1.0779299598 29.3319654150 E A' (1) + 138 200 1.1260497900 30.6413725623 A2 A'' (2) + 139 88 1.1306061982 30.7653587335 A1 A' (1) + 140 89 1.1621855733 31.6246772171 E A' (1) + 141 201 1.1621855734 31.6246772188 E A'' (2) + 142 90 1.1843607543 32.2280945683 A1 A' (1) + 143 91 1.1845956616 32.2344867209 E A' (1) + 144 202 1.1845956616 32.2344867209 E A'' (2) + 145 203 1.1952936174 32.5255928995 A2 A'' (2) + 146 204 1.2031037692 32.7381179333 E A'' (2) + 147 92 1.2031037693 32.7381179352 E A' (1) + 148 93 1.2496829064 34.0056006946 E A' (1) + 149 205 1.2496829064 34.0056006946 E A'' (2) + 150 94 1.2713429909 34.5950015582 A1 A' (1) + 151 206 1.2840886042 34.9418273298 E A'' (2) + 152 95 1.2840886043 34.9418273325 E A' (1) + 153 96 1.3172756102 35.8448916738 E A' (1) + 154 207 1.3172756103 35.8448916755 E A'' (2) + 155 97 1.3480560609 36.6824703169 E A' (1) + 156 208 1.3480560609 36.6824703188 E A'' (2) + 157 98 1.3483198930 36.6896495553 A1 A' (1) + 158 99 1.4230493294 38.7231408989 A1 A' (1) + 159 209 1.4302392501 38.9187885869 E A'' (2) + 160 100 1.4302392502 38.9187885918 E A' (1) + 161 210 1.4474639770 39.3874972348 E A'' (2) + 162 101 1.4474639770 39.3874972357 E A' (1) + 163 102 1.4754317709 40.1485395979 A1 A' (1) + 164 103 1.4850933058 40.4114433288 A1 A' (1) + 165 104 1.5254806913 41.5104399601 E A' (1) + 166 211 1.5254806913 41.5104399601 E A'' (2) + 167 212 1.5559728063 42.3401725935 A2 A'' (2) + 168 213 1.5755926983 42.8740569946 E A'' (2) + 169 105 1.5755926989 42.8740570125 E A' (1) + 170 106 1.6412280112 44.6600846606 A1 A' (1) + 171 214 1.6536369880 44.9977500852 A2 A'' (2) + 172 107 1.6621717484 45.2299927215 A1 A' (1) + 173 215 1.6623442817 45.2346875917 E A'' (2) + 174 108 1.6623442817 45.2346875929 E A' (1) + 175 216 1.7084960747 46.4905417274 E A'' (2) + 176 109 1.7084960749 46.4905417313 E A' (1) + 177 217 1.7271705890 46.9987010944 E A'' (2) + 178 110 1.7271705890 46.9987010954 E A' (1) + 179 111 1.7679521112 48.1084227296 E A' (1) + 180 218 1.7679521112 48.1084227299 E A'' (2) + 181 219 1.8470692082 50.2613083913 E A'' (2) + 182 112 1.8470692086 50.2613084014 E A' (1) + 183 220 1.8608078678 50.6351563239 E A'' (2) + 184 113 1.8608078680 50.6351563310 E A' (1) + 185 114 1.8760323260 51.0494348925 A1 A' (1) + 186 221 1.8760514016 51.0499539660 A2 A'' (2) + 187 115 1.9130062148 52.0555455565 A1 A' (1) + 188 116 1.9430607071 52.8733698699 E A' (1) + 189 222 1.9430607071 52.8733698700 E A'' (2) + 190 223 1.9537158229 53.1633103108 E A'' (2) + 191 117 1.9537158229 53.1633103129 E A' (1) + 192 224 2.1004776355 57.1569022620 E A'' (2) + 193 118 2.1004776364 57.1569022862 E A' (1) + 194 119 2.1263074112 57.8597661927 A1 A' (1) + 195 120 2.1862751864 59.4915723146 A1 A' (1) + 196 225 2.2285439396 60.6417635652 E A'' (2) + 197 121 2.2285439397 60.6417635667 E A' (1) + 198 122 2.2852466754 62.1847234469 A1 A' (1) + 199 123 2.3612006778 64.2515369278 E A' (1) + 200 226 2.3612006778 64.2515369278 E A'' (2) + 201 124 2.4775940355 67.4187612084 A1 A' (1) + 202 227 2.6210376860 71.3220613787 A2 A'' (2) + 203 228 2.6848558259 73.0586412512 E A'' (2) + 204 125 2.6848558262 73.0586412612 E A' (1) + 205 229 2.7738874624 75.4813152474 E A'' (2) + 206 126 2.7738874624 75.4813152484 E A' (1) + 207 127 2.8631942107 77.9114754166 A1 A' (1) + 208 128 3.0019579707 81.6874292907 A1 A' (1) + 209 129 3.0861936153 83.9795977125 E A' (1) + 210 230 3.0861936154 83.9795977149 E A'' (2) + 211 130 3.1291824985 85.1493846950 A1 A' (1) + 212 131 3.2071218746 87.2702229412 A1 A' (1) + 213 231 3.5929001767 97.7677842259 A2 A'' (2) + 214 132 3.6011752475 97.9929603498 E A' (1) + 215 232 3.6011752475 97.9929603502 E A'' (2) + 216 233 3.6365201980 98.9547453498 E A'' (2) + 217 133 3.6365201980 98.9547453501 E A' (1) + 218 134 3.6384196489 99.0064320371 A1 A' (1) + 219 234 3.6488479382 99.2902002138 E A'' (2) + 220 135 3.6488479382 99.2902002149 E A' (1) + 221 235 3.6611230383 99.6242226696 E A'' (2) + 222 136 3.6611230383 99.6242226697 E A' (1) + 223 137 3.6725728588 99.9357881265 A1 A' (1) + 224 138 3.7504226568 102.0541888273 A1 A' (1) + 225 236 3.7584835749 102.2735375579 E A'' (2) + 226 139 3.7584835749 102.2735375580 E A' (1) + 227 237 3.7759750765 102.7495055159 E A'' (2) + 228 140 3.7759750765 102.7495055162 E A' (1) + 229 238 3.8031408985 103.4887251126 E A'' (2) + 230 141 3.8031408985 103.4887251126 E A' (1) + 231 239 3.8309308363 104.2449277642 A2 A'' (2) + 232 142 4.0788069973 110.9899810171 A1 A' (1) + 233 143 4.1293058255 112.3641239934 E A' (1) + 234 240 4.1293058255 112.3641239935 E A'' (2) + 235 144 4.1691164615 113.4474264745 A1 A' (1) + 236 145 4.2245864277 114.9568409895 A1 A' (1) + 237 241 4.2694500641 116.1776426018 E A'' (2) + 238 146 4.2694500641 116.1776426019 E A' (1) + 239 147 4.5108583717 122.7466966144 E A' (1) + 240 242 4.5108583717 122.7466966147 E A'' (2) + 241 148 4.6373040780 126.1874592081 A1 A' (1) + 242 243 4.6724834240 127.1447378817 A2 A'' (2) + 243 149 4.8349214917 131.5649024191 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 107.62/ 48.55 seconds. +--executable xvscf finished with status 0 in 48.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337560 AO integrals were read. + 51785092 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48065100 AO integrals were read. + 38148951 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94271363 AO integrals were read. + 74914701 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5075279 1 114 2.1004776 1 + 2 -1.5052701 1 115 2.1263074 1 + 3 -1.5052167 1 116 2.1862752 1 + 4 -0.8443313 1 117 2.2285439 1 + 5 -0.8100891 1 118 2.2852467 1 + 6 -0.8059650 1 119 2.3612007 1 + 7 -0.7079682 1 120 2.4775940 1 + 8 -0.6599498 1 121 2.6848558 1 + 9 -0.6443523 1 122 2.7738875 1 + 10 -0.6397007 1 123 2.8631942 1 + 11 -0.6332978 1 124 3.0019580 1 + 12 -0.6187607 1 125 3.0861936 1 + 13 -0.6028729 1 126 3.1291825 1 + 14 -0.4963410 1 127 3.2071219 1 + 15 -0.3403069 1 128 3.6011752 1 + 16 -1.5052701 2 129 3.6365202 1 + 17 -0.8100891 2 130 3.6384196 1 + 18 -0.6599498 2 131 3.6488479 1 + 19 -0.6443523 2 132 3.6611230 1 + 20 -0.6345468 2 133 3.6725729 1 + 21 -0.6332978 2 134 3.7504227 1 + 22 -0.6187607 2 135 3.7584836 1 + 23 -0.4963410 2 136 3.7759751 1 + 24 -0.3403069 2 137 3.8031409 1 + 25 0.0084268 1 138 4.0788070 1 + 26 0.0270317 1 139 4.1293058 1 + 27 0.0307865 1 140 4.1691165 1 + 28 0.0372438 1 141 4.2245864 1 + 29 0.0817345 1 142 4.2694501 1 + 30 0.0818383 1 143 4.5108584 1 + 31 0.0859479 1 144 4.6373041 1 + 32 0.0940462 1 145 4.8349215 1 + 33 0.1099489 1 146 0.0307865 2 + 34 0.1175359 1 147 0.0817345 2 + 35 0.1223906 1 148 0.0859479 2 + 36 0.1374737 1 149 0.1099489 2 + 37 0.1407099 1 150 0.1175359 2 + 38 0.1434998 1 151 0.1277249 2 + 39 0.1447623 1 152 0.1407099 2 + 40 0.1550680 1 153 0.1434998 2 + 41 0.1740900 1 154 0.1524954 2 + 42 0.1821576 1 155 0.1550680 2 + 43 0.2090183 1 156 0.1740900 2 + 44 0.2322672 1 157 0.1821576 2 + 45 0.2375379 1 158 0.2322672 2 + 46 0.2520041 1 159 0.2545398 2 + 47 0.2545398 1 160 0.2999443 2 + 48 0.2716648 1 161 0.3221583 2 + 49 0.2999443 1 162 0.3563936 2 + 50 0.3053978 1 163 0.3601861 2 + 51 0.3221583 1 164 0.3797904 2 + 52 0.3289586 1 165 0.3854057 2 + 53 0.3414803 1 166 0.4530023 2 + 54 0.3601861 1 167 0.4883803 2 + 55 0.3796651 1 168 0.4955212 2 + 56 0.3797904 1 169 0.5139595 2 + 57 0.3854057 1 170 0.5523858 2 + 58 0.4176173 1 171 0.6025709 2 + 59 0.4530023 1 172 0.6134805 2 + 60 0.4604353 1 173 0.6674293 2 + 61 0.4883803 1 174 0.6798973 2 + 62 0.5130212 1 175 0.7294504 2 + 63 0.5139595 1 176 0.7490824 2 + 64 0.5523858 1 177 0.8352044 2 + 65 0.6025709 1 178 0.9130371 2 + 66 0.6089131 1 179 0.9413561 2 + 67 0.6134805 1 180 1.0098619 2 + 68 0.6473029 1 181 1.0238017 2 + 69 0.6674293 1 182 1.0779300 2 + 70 0.6765498 1 183 1.1260498 2 + 71 0.7294504 1 184 1.1621856 2 + 72 0.7407371 1 185 1.1845957 2 + 73 0.7490824 1 186 1.1952936 2 + 74 0.8018978 1 187 1.2031038 2 + 75 0.8352044 1 188 1.2496829 2 + 76 0.8933586 1 189 1.2840886 2 + 77 0.9068538 1 190 1.3172756 2 + 78 0.9130371 1 191 1.3480561 2 + 79 0.9413561 1 192 1.4302393 2 + 80 1.0098619 1 193 1.4474640 2 + 81 1.0161952 1 194 1.5254807 2 + 82 1.0454418 1 195 1.5559728 2 + 83 1.0779300 1 196 1.5755927 2 + 84 1.1306062 1 197 1.6536370 2 + 85 1.1621856 1 198 1.6623443 2 + 86 1.1843608 1 199 1.7084961 2 + 87 1.1845957 1 200 1.7271706 2 + 88 1.2031038 1 201 1.7679521 2 + 89 1.2496829 1 202 1.8470692 2 + 90 1.2713430 1 203 1.8608079 2 + 91 1.2840886 1 204 1.8760514 2 + 92 1.3172756 1 205 1.9430607 2 + 93 1.3480561 1 206 1.9537158 2 + 94 1.3483199 1 207 2.1004776 2 + 95 1.4230493 1 208 2.2285439 2 + 96 1.4302393 1 209 2.3612007 2 + 97 1.4474640 1 210 2.6210377 2 + 98 1.4754318 1 211 2.6848558 2 + 99 1.4850933 1 212 2.7738875 2 + 100 1.5254807 1 213 3.0861936 2 + 101 1.5755927 1 214 3.5929002 2 + 102 1.6412280 1 215 3.6011752 2 + 103 1.6621717 1 216 3.6365202 2 + 104 1.6623443 1 217 3.6488479 2 + 105 1.7084961 1 218 3.6611230 2 + 106 1.7271706 1 219 3.7584836 2 + 107 1.7679521 1 220 3.7759751 2 + 108 1.8470692 1 221 3.8031409 2 + 109 1.8608079 1 222 3.8309308 2 + 110 1.8760323 1 223 4.1293058 2 + 111 1.9130062 1 224 4.2694501 2 + 112 1.9430607 1 225 4.5108584 2 + 113 1.9537158 1 226 4.6724834 2 +------------------------------------------------------------------------ + -1.5075278566912735 -1.5052700637826573 -1.5052167377226915 -0.84433128717134753 -0.81008908094135890 -0.80596503673335784 -0.70796824479989406 -0.65994975399866895 -0.64435231655999992 -0.63970068464570373 -0.63329782138557267 -0.61876069218299412 -0.60287291953113509 -0.49634099722753638 -0.34030691970070603 -1.5052700637826928 -0.81008908094137189 -0.65994975399865397 -0.64435231655984038 -0.63454684024400443 -0.63329782138554047 -0.61876069218298846 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0.72945038796558237 0.74073705159293723 0.74908235651163435 0.80189780464455884 0.83520442331364286 0.89335861254815196 0.90685375919552180 0.91303710237926250 0.94135614801661716 1.0098619202490116 1.0161952444031650 1.0454418083226651 1.0779299598211263 1.1306061981934876 1.1621855733018729 1.1843607542662991 1.1845956615685733 1.2031037692569619 1.2496829064035437 1.2713429908961222 1.2840886043473541 1.3172756102451399 1.3480560608642116 1.3483198930383484 1.4230493293815130 1.4302392502314187 1.4474639769963382 1.4754317708794016 1.4850933057981084 1.5254806912927141 1.5755926989197211 1.6412280112372448 1.6621717483690026 1.6623442817274146 1.7084960748928022 1.7271705890341913 1.7679521111590564 1.8470692085940015 1.8608078680407567 1.8760323259593144 1.9130062147627673 1.9430607070815966 1.9537158229481009 2.1004776363637641 2.1263074112119376 2.1862751863856511 2.2285439396923143 2.2852466753653737 2.3612006777934891 2.4775940354581039 2.6848558262265776 2.7738874624220733 2.8631942107220762 3.0019579706735748 3.0861936152987455 3.1291824984908252 3.2071218746324983 3.6011752474821219 3.6365201980174500 3.6384196489276572 3.6488479382082342 3.6611230382987907 3.6725728588473605 3.7504226568410974 3.7584835748560477 3.7759750765275903 3.8031408984743065 4.0788069972608172 4.1293058254958854 4.1691164615495229 4.2245864276610101 4.2694500641202291 4.5108583716628052 4.6373040779729280 4.8349214916845238 3.0786465325663100E-002 8.1734528155052874E-002 8.5947891431494935E-002 0.10994890716895608 0.11753592216373891 0.12772493131924373 0.14070985822163712 0.14349981060524755 0.15249540612375834 0.15506796595824446 0.17409004176821463 0.18215763590982559 0.23226720345337540 0.25453980072535365 0.29994431905481750 0.32215834153948192 0.35639359449140579 0.36018608593967821 0.37979041876530945 0.38540565563455614 0.45300227607148030 0.48838031352536343 0.49552118011994578 0.51395948101469391 0.55238575028293435 0.60257086647185965 0.61348049608182009 0.66742925523272678 0.67989730057217679 0.72945038797547779 0.74908235650904686 0.83520442317116073 0.91303710235650160 0.94135614802055034 1.0098619202460639 1.0238017276030309 1.0779299597464640 1.1260497899675741 1.1621855733662363 1.1845956615693836 1.1952936174318387 1.2031037691845179 1.2496829064056805 1.2840886042485249 1.3172756103063188 1.3480560609349501 1.4302392500515710 1.4474639769606146 1.5254806912941561 1.5559728063472893 1.5755926982605135 1.6536369880111781 1.6623442816846181 1.7084960747485833 1.7271705889956777 1.7679521111719503 1.8470692082218514 1.8608078677816244 1.8760514015601155 1.9430607070860275 1.9537158228700318 2.1004776354740011 2.2285439396362450 2.3612006777941903 2.6210376859665852 2.6848558258600019 2.7738874623853711 3.0861936153874345 3.5929001766932158 3.6011752474955774 3.6365201980050332 3.6488479381695447 3.6611230382929882 3.7584835748524101 3.7759750765134470 3.8031408984725577 3.8309308362561514 4.1293058255000243 4.2694500641150448 4.5108583716723443 4.6724834240391813 + @CHECKOUT-I, Total execution time (CPU/WALL): 772.44/ 169.70 seconds. +--executable xvtran finished with status 0 in 169.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306291 + PPPH 49807247 + PPHH 5892575 + PHPH 3088961 + PHHH 730795 + HHHH 22875 + + TOTAL 164848744 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243567137497 a.u. + E2(AA) = -0.284995551679 a.u. + E2(AB) = -1.272230647525 a.u. + E2(TOT) = -1.842221750882 a.u. + Total MP2 energy = -1715.085788888380 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.04699 [ 24 24 152 152]-0.04699 [ 24 15 152 37]-0.03440 +[ 15 24 37 152]-0.03440 [ 24 24 153 152]-0.02966 [ 24 24 152 153]-0.02966 +[ 15 15 38 37]-0.02966 [ 15 15 37 38]-0.02966 [ 15 15 37 34] 0.02872 +[ 15 15 34 37] 0.02872 [ 24 24 152 150] 0.02872 [ 24 24 150 152] 0.02872 +[ 23 15 149 37] 0.02783 [ 15 23 37 149] 0.02783 [ 24 14 152 33] 0.02783 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026586414. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 27.80/ 20.39 seconds. +--executable xintprc finished with status 0 in 20.57 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.842221750882 a.u. + The total correlation energy is -1.478734560996 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72867308E-01. + Largest element of DIIS residual : -0.72867308E-01. + The total correlation energy is -1.801887744574 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67761687E-01. + Largest element of DIIS residual : 0.17961581E-01. + The total correlation energy is -1.668898262077 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29054510E-01. + Largest element of DIIS residual : -0.13352860E-01. + The total correlation energy is -1.672704047408 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82776249E-02. + Largest element of DIIS residual : -0.59482072E-02. + The total correlation energy is -1.692385193128 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31547288E-02. + Largest element of DIIS residual : -0.29645774E-02. + The total correlation energy is -1.693551349041 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30419982E-02. + Largest element of DIIS residual : -0.22946654E-02. + The total correlation energy is -1.694487826547 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13009246E-02. + Largest element of DIIS residual : -0.67670010E-03. + The total correlation energy is -1.696375301708 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66491072E-03. + Largest element of DIIS residual : -0.40978970E-03. + The total correlation energy is -1.695917898716 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35734036E-03. + Largest element of DIIS residual : 0.27578334E-03. + The total correlation energy is -1.695777777598 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32501026E-03. + Largest element of DIIS residual : 0.97786243E-04. + The total correlation energy is -1.696000154260 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.79508923E-04. + Largest element of DIIS residual : 0.79148503E-04. + The total correlation energy is -1.695904523110 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52248174E-04. + Largest element of DIIS residual : 0.34122532E-04. + The total correlation energy is -1.695921274459 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26740775E-04. + Largest element of DIIS residual : 0.16308925E-04. + The total correlation energy is -1.695946119311 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15231653E-04. + Largest element of DIIS residual : 0.11925103E-04. + The total correlation energy is -1.695931593068 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12217735E-04. + Largest element of DIIS residual : 0.99692179E-05. + The total correlation energy is -1.695928828188 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10570095E-04. + Largest element of DIIS residual : -0.63646545E-05. + The total correlation energy is -1.695934128236 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.77770215E-05. + Largest element of DIIS residual : 0.77752930E-05. + The total correlation energy is -1.695926256875 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.30550738E-05. + Largest element of DIIS residual : -0.22814999E-05. + The total correlation energy is -1.695926851821 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.30655077E-05. + Largest element of DIIS residual : -0.18872524E-05. + The total correlation energy is -1.695927193956 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12302252E-05. + Largest element of DIIS residual : -0.12158069E-05. + The total correlation energy is -1.695925206742 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10477322E-05. + Largest element of DIIS residual : -0.76309445E-06. + The total correlation energy is -1.695924839203 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.68732208E-06. + Largest element of DIIS residual : -0.52656863E-06. + The total correlation energy is -1.695924964046 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36535804E-06. + Largest element of DIIS residual : 0.22088616E-06. + The total correlation energy is -1.695924587459 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.25734774E-06. + Largest element of DIIS residual : -0.30764090E-06. + The total correlation energy is -1.695924659663 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18018238E-06. + Largest element of DIIS residual : 0.58854805E-07. + The total correlation energy is -1.695924709027 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54662113E-07. + Largest element of DIIS residual : -0.66293343E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695924677952 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08483 [ 14 33 ]-0.08483 [ 14 31 ] 0.07150 +[ 23 148 ] 0.07150 [ 13 48 ] 0.06444 [ 13 45 ]-0.05872 +[ 14 34 ] 0.05703 [ 23 150 ] 0.05703 [ 13 52 ]-0.05570 +[ 18 149 ]-0.05194 [ 8 33 ]-0.05194 [ 13 28 ] 0.05125 +[ 20 151 ] 0.04919 [ 13 25 ]-0.04915 [ 13 58 ]-0.04652 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3081456552. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.03425 [ 24 24 152 152]-0.03425 [ 20 20 151 151]-0.02698 +[ 14 14 33 33]-0.02620 [ 23 23 149 149]-0.02620 [ 19 19 151 151]-0.02390 +[ 9 9 151 151]-0.02390 [ 24 24 153 152]-0.02157 [ 24 24 152 153]-0.02157 +[ 15 15 38 37]-0.02157 [ 15 15 37 38]-0.02157 [ 15 15 37 34] 0.02115 +[ 15 15 34 37] 0.02115 [ 24 24 152 150] 0.02115 [ 24 24 150 152] 0.02115 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6930892355. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.842221750882 -1715.085788888380 DIIS + 1 -1.478734560996 -1714.722301698493 DIIS + 2 -1.801887744574 -1715.045454882071 DIIS + 3 -1.668898262077 -1714.912465399574 DIIS + 4 -1.672704047408 -1714.916271184905 DIIS + 5 -1.692385193128 -1714.935952330625 DIIS + 6 -1.693551349041 -1714.937118486538 DIIS + 7 -1.694487826547 -1714.938054964044 DIIS + 8 -1.696375301708 -1714.939942439205 DIIS + 9 -1.695917898716 -1714.939485036213 DIIS + 10 -1.695777777598 -1714.939344915095 DIIS + 11 -1.696000154260 -1714.939567291758 DIIS + 12 -1.695904523110 -1714.939471660607 DIIS + 13 -1.695921274459 -1714.939488411957 DIIS + 14 -1.695946119311 -1714.939513256808 DIIS + 15 -1.695931593068 -1714.939498730565 DIIS + 16 -1.695928828188 -1714.939495965685 DIIS + 17 -1.695934128236 -1714.939501265733 DIIS + 18 -1.695926256875 -1714.939493394372 DIIS + 19 -1.695926851821 -1714.939493989318 DIIS + 20 -1.695927193956 -1714.939494331453 DIIS + 21 -1.695925206742 -1714.939492344239 DIIS + 22 -1.695924839203 -1714.939491976700 DIIS + 23 -1.695924964046 -1714.939492101543 DIIS + 24 -1.695924587459 -1714.939491724956 DIIS + 25 -1.695924659663 -1714.939491797160 DIIS + 26 -1.695924677952 -1714.939491815449 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939491815449 + E(CCSD + T(CCSD)) = -1715.083081118084 + E(CCSD(T)) = -1715.048731617784 + @CHECKOUT-I, Total execution time (CPU/WALL): 133041.09/ 4383.37 seconds. +--executable xvcc finished with status 0 in 4383.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47949753E-01. + Largest element of DIIS residual : 0.47949753E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46553074E-01. + Largest element of DIIS residual : -0.73005563E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53910859E-02. + Largest element of DIIS residual : 0.22490644E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12674773E-02. + Largest element of DIIS residual : -0.14828616E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71150268E-03. + Largest element of DIIS residual : 0.54316143E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45626978E-03. + Largest element of DIIS residual : -0.37691735E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17559346E-03. + Largest element of DIIS residual : -0.17587081E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10442490E-03. + Largest element of DIIS residual : 0.10236425E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75789249E-04. + Largest element of DIIS residual : 0.55983800E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31998751E-04. + Largest element of DIIS residual : 0.20760830E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24062404E-04. + Largest element of DIIS residual : 0.18946282E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91523439E-05. + Largest element of DIIS residual : 0.78814640E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.90934711E-05. + Largest element of DIIS residual : 0.43975113E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30934235E-05. + Largest element of DIIS residual : -0.26386318E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17325888E-05. + Largest element of DIIS residual : 0.15445903E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13128255E-05. + Largest element of DIIS residual : 0.95762644E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73113802E-06. + Largest element of DIIS residual : 0.54859710E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58652019E-06. + Largest element of DIIS residual : 0.45760231E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28187763E-06. + Largest element of DIIS residual : -0.24894754E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27794756E-06. + Largest element of DIIS residual : 0.16003661E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10294348E-06. + Largest element of DIIS residual : -0.90351245E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4968.44/ 260.77 seconds. +--executable xlambda finished with status 0 in 260.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243567137497166 0.0000000000D+00 + + + calling reload -8891866932198 -8891866932441 -8891866857509 -8891866798460 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000810 + E(SCF)= -1713.243567137497166 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3627985370 -7112.0433174872 A1 A' (1) + 2 2 -31.9334371581 -868.9530017877 A1 A' (1) + 3 3 -27.4192730677 -746.1163519935 A1 A' (1) + 4 4 -27.4092799809 -745.8444262770 E A' (1) + 5 150 -27.4092799809 -745.8444262770 E A'' (2) + 6 5 -20.6751084145 -562.5983019023 A1 A' (1) + 7 151 -20.6724246740 -562.5252736118 A'' (2) + 8 6 -20.6724246740 -562.5252736118 A' (1) + 9 7 -20.6724243253 -562.5252641229 A' (1) + 10 8 -11.4010451715 -310.2382113228 A1 A' (1) + 11 9 -11.4008348690 -310.2324887016 A' (1) + 12 152 -11.4008314309 -310.2323951449 A'' (2) + 13 10 -11.4008314309 -310.2323951449 A' (1) + 14 11 -4.1255633282 -112.2622854650 A1 A' (1) + 15 12 -2.7145572506 -73.8668581067 A1 A' (1) + 16 153 -2.7026328116 -73.5423776270 E A'' (2) + 17 13 -2.7026328116 -73.5423776269 E A' (1) + 18 14 -1.5075278567 -41.0219184946 A1 A' (1) + 19 154 -1.5052700638 -40.9604808261 E A'' (2) + 20 15 -1.5052700638 -40.9604808261 E A' (1) + 21 16 -1.5052167377 -40.9590297503 A1 A' (1) + 22 17 -0.8443312872 -22.9754223718 A1 A' (1) + 23 155 -0.8100890809 -22.0436445696 E A'' (2) + 24 18 -0.8100890809 -22.0436445696 E A' (1) + 25 19 -0.8059650367 -21.9314236215 A1 A' (1) + 26 20 -0.7079682448 -19.2647953443 A1 A' (1) + 27 21 -0.6599497540 -17.9581457808 E A' (1) + 28 156 -0.6599497540 -17.9581457808 E A'' (2) + 29 22 -0.6443523166 -17.5337179306 E A' (1) + 30 157 -0.6443523166 -17.5337179306 E A'' (2) + 31 23 -0.6397006846 -17.4071405911 A1 A' (1) + 32 158 -0.6345468402 -17.2668973551 A2 A'' (2) + 33 24 -0.6332978214 -17.2329098241 E A' (1) + 34 159 -0.6332978214 -17.2329098241 E A'' (2) + 35 25 -0.6187606922 -16.8373344278 E A' (1) + 36 160 -0.6187606922 -16.8373344278 E A'' (2) + 37 26 -0.6028729195 -16.4050061548 A1 A' (1) + 38 161 -0.4963409972 -13.5061251727 E A'' (2) + 39 27 -0.4963409972 -13.5061251727 E A' (1) + 40 28 -0.3403069197 -9.2602220656 E A' (1) + 41 162 -0.3403069197 -9.2602220656 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084268046 0.2293050106 A1 A' (1) + 43 30 0.0270316970 0.7355698711 A1 A' (1) + 44 31 0.0307864653 0.8377423115 E A' (1) + 45 163 0.0307864653 0.8377423115 E A'' (2) + 46 32 0.0372438499 1.0134566792 A1 A' (1) + 47 33 0.0817345281 2.2241095812 E A' (1) + 48 164 0.0817345282 2.2241095826 E A'' (2) + 49 34 0.0818382759 2.2269327028 A1 A' (1) + 50 35 0.0859478914 2.3387610259 E A' (1) + 51 165 0.0859478914 2.3387610262 E A'' (2) + 52 36 0.0940461803 2.5591266706 A1 A' (1) + 53 37 0.1099489072 2.9918618673 E A' (1) + 54 166 0.1099489072 2.9918618674 E A'' (2) + 55 38 0.1175359222 3.1983150410 E A' (1) + 56 167 0.1175359222 3.1983150413 E A'' (2) + 57 39 0.1223905984 3.3304174986 A1 A' (1) + 58 168 0.1277249313 3.4755720759 A2 A'' (2) + 59 40 0.1374737434 3.7408507391 A1 A' (1) + 60 41 0.1407098582 3.8289098993 E A' (1) + 61 169 0.1407098582 3.8289099002 E A'' (2) + 62 42 0.1434998106 3.9048283640 E A' (1) + 63 170 0.1434998106 3.9048283642 E A'' (2) + 64 43 0.1447622812 3.9391819367 A1 A' (1) + 65 171 0.1524954061 4.1496109628 A2 A'' (2) + 66 44 0.1550679660 4.2196138746 E A' (1) + 67 172 0.1550679660 4.2196138747 E A'' (2) + 68 45 0.1740900418 4.7372308723 E A' (1) + 69 173 0.1740900418 4.7372308727 E A'' (2) + 70 46 0.1821576357 4.9567612631 E A' (1) + 71 174 0.1821576359 4.9567612700 E A'' (2) + 72 47 0.2090183470 5.6876783779 A1 A' (1) + 73 48 0.2322672033 6.3203119201 E A' (1) + 74 175 0.2322672035 6.3203119244 E A'' (2) + 75 49 0.2375379006 6.4637348858 A1 A' (1) + 76 50 0.2520040753 6.8573795112 A1 A' (1) + 77 51 0.2545398005 6.9263801029 E A' (1) + 78 176 0.2545398007 6.9263801081 E A'' (2) + 79 52 0.2716647913 7.3923747925 A1 A' (1) + 80 53 0.2999443190 8.1618998633 E A' (1) + 81 177 0.2999443191 8.1618998645 E A'' (2) + 82 54 0.3053977864 8.3102962560 A1 A' (1) + 83 55 0.3221583415 8.7663741466 E A' (1) + 84 178 0.3221583415 8.7663741471 E A'' (2) + 85 56 0.3289585676 8.9514177049 A1 A' (1) + 86 57 0.3414802762 9.2921507189 A1 A' (1) + 87 179 0.3563935945 9.6979627410 A2 A'' (2) + 88 180 0.3601860859 9.8011616798 E A'' (2) + 89 58 0.3601860859 9.8011616800 E A' (1) + 90 59 0.3796650906 10.3312123446 A1 A' (1) + 91 60 0.3797904187 10.3346226947 E A' (1) + 92 181 0.3797904188 10.3346226967 E A'' (2) + 93 61 0.3854056555 10.4874210551 E A' (1) + 94 182 0.3854056556 10.4874210600 E A'' (2) + 95 62 0.4176172546 11.3639432291 A1 A' (1) + 96 63 0.4530022760 12.3268186128 E A' (1) + 97 183 0.4530022761 12.3268186153 E A'' (2) + 98 64 0.4604353009 12.5290815029 A1 A' (1) + 99 65 0.4883803134 13.2895039525 E A' (1) + 100 184 0.4883803135 13.2895039564 E A'' (2) + 101 185 0.4955211801 13.4838168151 A2 A'' (2) + 102 66 0.5130211567 13.9600153886 A1 A' (1) + 103 67 0.5139594808 13.9855484838 E A' (1) + 104 186 0.5139594810 13.9855484900 E A'' (2) + 105 187 0.5523857503 15.0311804356 E A'' (2) + 106 68 0.5523857503 15.0311804358 E A' (1) + 107 69 0.6025708665 16.3967868728 E A' (1) + 108 188 0.6025708665 16.3967868732 E A'' (2) + 109 70 0.6089130949 16.5693676822 A1 A' (1) + 110 189 0.6134804961 16.6936529873 E A'' (2) + 111 71 0.6134804961 16.6936529880 E A' (1) + 112 72 0.6473029029 17.6140074671 A1 A' (1) + 113 73 0.6674292550 18.1616733515 E A' (1) + 114 190 0.6674292552 18.1616733565 E A'' (2) + 115 74 0.6765498348 18.4098569429 A1 A' (1) + 116 191 0.6798973006 18.5009461185 A2 A'' (2) + 117 75 0.7294503880 19.8493541782 E A' (1) + 118 192 0.7294503880 19.8493541785 E A'' (2) + 119 76 0.7407370516 20.1564799095 A1 A' (1) + 120 193 0.7490823565 20.3835672011 E A'' (2) + 121 77 0.7490823565 20.3835672012 E A' (1) + 122 78 0.8018978046 21.8207486098 A1 A' (1) + 123 194 0.8352044232 22.7270677763 E A'' (2) + 124 79 0.8352044233 22.7270677802 E A' (1) + 125 80 0.8933586125 24.3095237197 A1 A' (1) + 126 81 0.9068537592 24.6767453292 A1 A' (1) + 127 195 0.9130371024 24.8450026506 E A'' (2) + 128 82 0.9130371024 24.8450026513 E A' (1) + 129 83 0.9413561480 25.6156030596 E A' (1) + 130 196 0.9413561480 25.6156030597 E A'' (2) + 131 197 1.0098619202 27.4797398929 E A'' (2) + 132 84 1.0098619202 27.4797398930 E A' (1) + 133 85 1.0161952444 27.6520784047 A1 A' (1) + 134 198 1.0238017276 27.8590613354 A2 A'' (2) + 135 86 1.0454418083 28.4479178687 A1 A' (1) + 136 199 1.0779299597 29.3319654130 E A'' (2) + 137 87 1.0779299598 29.3319654150 E A' (1) + 138 200 1.1260497900 30.6413725623 A2 A'' (2) + 139 88 1.1306061982 30.7653587335 A1 A' (1) + 140 89 1.1621855733 31.6246772171 E A' (1) + 141 201 1.1621855734 31.6246772188 E A'' (2) + 142 90 1.1843607543 32.2280945683 A1 A' (1) + 143 91 1.1845956616 32.2344867209 E A' (1) + 144 202 1.1845956616 32.2344867209 E A'' (2) + 145 203 1.1952936174 32.5255928995 A2 A'' (2) + 146 204 1.2031037692 32.7381179333 E A'' (2) + 147 92 1.2031037693 32.7381179352 E A' (1) + 148 93 1.2496829064 34.0056006946 E A' (1) + 149 205 1.2496829064 34.0056006946 E A'' (2) + 150 94 1.2713429909 34.5950015582 A1 A' (1) + 151 206 1.2840886042 34.9418273298 E A'' (2) + 152 95 1.2840886043 34.9418273325 E A' (1) + 153 96 1.3172756102 35.8448916738 E A' (1) + 154 207 1.3172756103 35.8448916755 E A'' (2) + 155 97 1.3480560609 36.6824703169 E A' (1) + 156 208 1.3480560609 36.6824703188 E A'' (2) + 157 98 1.3483198930 36.6896495553 A1 A' (1) + 158 99 1.4230493294 38.7231408989 A1 A' (1) + 159 209 1.4302392501 38.9187885869 E A'' (2) + 160 100 1.4302392502 38.9187885918 E A' (1) + 161 210 1.4474639770 39.3874972348 E A'' (2) + 162 101 1.4474639770 39.3874972357 E A' (1) + 163 102 1.4754317709 40.1485395979 A1 A' (1) + 164 103 1.4850933058 40.4114433288 A1 A' (1) + 165 104 1.5254806913 41.5104399601 E A' (1) + 166 211 1.5254806913 41.5104399601 E A'' (2) + 167 212 1.5559728063 42.3401725935 A2 A'' (2) + 168 213 1.5755926983 42.8740569946 E A'' (2) + 169 105 1.5755926989 42.8740570125 E A' (1) + 170 106 1.6412280112 44.6600846606 A1 A' (1) + 171 214 1.6536369880 44.9977500852 A2 A'' (2) + 172 107 1.6621717484 45.2299927215 A1 A' (1) + 173 215 1.6623442817 45.2346875917 E A'' (2) + 174 108 1.6623442817 45.2346875929 E A' (1) + 175 216 1.7084960747 46.4905417274 E A'' (2) + 176 109 1.7084960749 46.4905417313 E A' (1) + 177 217 1.7271705890 46.9987010944 E A'' (2) + 178 110 1.7271705890 46.9987010954 E A' (1) + 179 111 1.7679521112 48.1084227296 E A' (1) + 180 218 1.7679521112 48.1084227299 E A'' (2) + 181 219 1.8470692082 50.2613083913 E A'' (2) + 182 112 1.8470692086 50.2613084014 E A' (1) + 183 220 1.8608078678 50.6351563239 E A'' (2) + 184 113 1.8608078680 50.6351563310 E A' (1) + 185 114 1.8760323260 51.0494348925 A1 A' (1) + 186 221 1.8760514016 51.0499539660 A2 A'' (2) + 187 115 1.9130062148 52.0555455565 A1 A' (1) + 188 116 1.9430607071 52.8733698699 E A' (1) + 189 222 1.9430607071 52.8733698700 E A'' (2) + 190 223 1.9537158229 53.1633103108 E A'' (2) + 191 117 1.9537158229 53.1633103129 E A' (1) + 192 224 2.1004776355 57.1569022620 E A'' (2) + 193 118 2.1004776364 57.1569022862 E A' (1) + 194 119 2.1263074112 57.8597661927 A1 A' (1) + 195 120 2.1862751864 59.4915723146 A1 A' (1) + 196 225 2.2285439396 60.6417635652 E A'' (2) + 197 121 2.2285439397 60.6417635667 E A' (1) + 198 122 2.2852466754 62.1847234469 A1 A' (1) + 199 123 2.3612006778 64.2515369278 E A' (1) + 200 226 2.3612006778 64.2515369278 E A'' (2) + 201 124 2.4775940355 67.4187612084 A1 A' (1) + 202 227 2.6210376860 71.3220613787 A2 A'' (2) + 203 228 2.6848558259 73.0586412512 E A'' (2) + 204 125 2.6848558262 73.0586412612 E A' (1) + 205 229 2.7738874624 75.4813152474 E A'' (2) + 206 126 2.7738874624 75.4813152484 E A' (1) + 207 127 2.8631942107 77.9114754166 A1 A' (1) + 208 128 3.0019579707 81.6874292907 A1 A' (1) + 209 129 3.0861936153 83.9795977125 E A' (1) + 210 230 3.0861936154 83.9795977149 E A'' (2) + 211 130 3.1291824985 85.1493846950 A1 A' (1) + 212 131 3.2071218746 87.2702229412 A1 A' (1) + 213 231 3.5929001767 97.7677842259 A2 A'' (2) + 214 132 3.6011752475 97.9929603498 E A' (1) + 215 232 3.6011752475 97.9929603502 E A'' (2) + 216 233 3.6365201980 98.9547453498 E A'' (2) + 217 133 3.6365201980 98.9547453501 E A' (1) + 218 134 3.6384196489 99.0064320371 A1 A' (1) + 219 234 3.6488479382 99.2902002138 E A'' (2) + 220 135 3.6488479382 99.2902002149 E A' (1) + 221 235 3.6611230383 99.6242226696 E A'' (2) + 222 136 3.6611230383 99.6242226697 E A' (1) + 223 137 3.6725728588 99.9357881265 A1 A' (1) + 224 138 3.7504226568 102.0541888273 A1 A' (1) + 225 236 3.7584835749 102.2735375579 E A'' (2) + 226 139 3.7584835749 102.2735375580 E A' (1) + 227 237 3.7759750765 102.7495055159 E A'' (2) + 228 140 3.7759750765 102.7495055162 E A' (1) + 229 238 3.8031408985 103.4887251126 E A'' (2) + 230 141 3.8031408985 103.4887251126 E A' (1) + 231 239 3.8309308363 104.2449277642 A2 A'' (2) + 232 142 4.0788069973 110.9899810171 A1 A' (1) + 233 143 4.1293058255 112.3641239934 E A' (1) + 234 240 4.1293058255 112.3641239935 E A'' (2) + 235 144 4.1691164615 113.4474264745 A1 A' (1) + 236 145 4.2245864277 114.9568409895 A1 A' (1) + 237 241 4.2694500641 116.1776426018 E A'' (2) + 238 146 4.2694500641 116.1776426019 E A' (1) + 239 147 4.5108583717 122.7466966144 E A' (1) + 240 242 4.5108583717 122.7466966147 E A'' (2) + 241 148 4.6373040780 126.1874592081 A1 A' (1) + 242 243 4.6724834240 127.1447378817 A2 A'' (2) + 243 149 4.8349214917 131.5649024191 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.27/ 3.51 seconds. +--executable xvscf finished with status 0 in 3.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337560 AO integrals were read. + 72408429 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48065100 AO integrals were read. + 49892864 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94271363 AO integrals were read. + 98084335 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3627985 1 123 1.7271706 1 + 2 -31.9334372 1 124 1.7679521 1 + 3 -27.4192731 1 125 1.8470692 1 + 4 -27.4092800 1 126 1.8608079 1 + 5 -20.6751084 1 127 1.8760323 1 + 6 -20.6724247 1 128 1.9130062 1 + 7 -20.6724243 1 129 1.9430607 1 + 8 -11.4010452 1 130 1.9537158 1 + 9 -11.4008349 1 131 2.1004776 1 + 10 -11.4008314 1 132 2.1263074 1 + 11 -4.1255633 1 133 2.1862752 1 + 12 -2.7145573 1 134 2.2285439 1 + 13 -2.7026328 1 135 2.2852467 1 + 14 -1.5075279 1 136 2.3612007 1 + 15 -1.5052701 1 137 2.4775940 1 + 16 -1.5052167 1 138 2.6848558 1 + 17 -0.8443313 1 139 2.7738875 1 + 18 -0.8100891 1 140 2.8631942 1 + 19 -0.8059650 1 141 3.0019580 1 + 20 -0.7079682 1 142 3.0861936 1 + 21 -0.6599498 1 143 3.1291825 1 + 22 -0.6443523 1 144 3.2071219 1 + 23 -0.6397007 1 145 3.6011752 1 + 24 -0.6332978 1 146 3.6365202 1 + 25 -0.6187607 1 147 3.6384196 1 + 26 -0.6028729 1 148 3.6488479 1 + 27 -0.4963410 1 149 3.6611230 1 + 28 -0.3403069 1 150 3.6725729 1 + 29 -27.4092800 2 151 3.7504227 1 + 30 -20.6724247 2 152 3.7584836 1 + 31 -11.4008314 2 153 3.7759751 1 + 32 -2.7026328 2 154 3.8031409 1 + 33 -1.5052701 2 155 4.0788070 1 + 34 -0.8100891 2 156 4.1293058 1 + 35 -0.6599498 2 157 4.1691165 1 + 36 -0.6443523 2 158 4.2245864 1 + 37 -0.6345468 2 159 4.2694501 1 + 38 -0.6332978 2 160 4.5108584 1 + 39 -0.6187607 2 161 4.6373041 1 + 40 -0.4963410 2 162 4.8349215 1 + 41 -0.3403069 2 163 0.0307865 2 + 42 0.0084268 1 164 0.0817345 2 + 43 0.0270317 1 165 0.0859479 2 + 44 0.0307865 1 166 0.1099489 2 + 45 0.0372438 1 167 0.1175359 2 + 46 0.0817345 1 168 0.1277249 2 + 47 0.0818383 1 169 0.1407099 2 + 48 0.0859479 1 170 0.1434998 2 + 49 0.0940462 1 171 0.1524954 2 + 50 0.1099489 1 172 0.1550680 2 + 51 0.1175359 1 173 0.1740900 2 + 52 0.1223906 1 174 0.1821576 2 + 53 0.1374737 1 175 0.2322672 2 + 54 0.1407099 1 176 0.2545398 2 + 55 0.1434998 1 177 0.2999443 2 + 56 0.1447623 1 178 0.3221583 2 + 57 0.1550680 1 179 0.3563936 2 + 58 0.1740900 1 180 0.3601861 2 + 59 0.1821576 1 181 0.3797904 2 + 60 0.2090183 1 182 0.3854057 2 + 61 0.2322672 1 183 0.4530023 2 + 62 0.2375379 1 184 0.4883803 2 + 63 0.2520041 1 185 0.4955212 2 + 64 0.2545398 1 186 0.5139595 2 + 65 0.2716648 1 187 0.5523858 2 + 66 0.2999443 1 188 0.6025709 2 + 67 0.3053978 1 189 0.6134805 2 + 68 0.3221583 1 190 0.6674293 2 + 69 0.3289586 1 191 0.6798973 2 + 70 0.3414803 1 192 0.7294504 2 + 71 0.3601861 1 193 0.7490824 2 + 72 0.3796651 1 194 0.8352044 2 + 73 0.3797904 1 195 0.9130371 2 + 74 0.3854057 1 196 0.9413561 2 + 75 0.4176173 1 197 1.0098619 2 + 76 0.4530023 1 198 1.0238017 2 + 77 0.4604353 1 199 1.0779300 2 + 78 0.4883803 1 200 1.1260498 2 + 79 0.5130212 1 201 1.1621856 2 + 80 0.5139595 1 202 1.1845957 2 + 81 0.5523858 1 203 1.1952936 2 + 82 0.6025709 1 204 1.2031038 2 + 83 0.6089131 1 205 1.2496829 2 + 84 0.6134805 1 206 1.2840886 2 + 85 0.6473029 1 207 1.3172756 2 + 86 0.6674293 1 208 1.3480561 2 + 87 0.6765498 1 209 1.4302393 2 + 88 0.7294504 1 210 1.4474640 2 + 89 0.7407371 1 211 1.5254807 2 + 90 0.7490824 1 212 1.5559728 2 + 91 0.8018978 1 213 1.5755927 2 + 92 0.8352044 1 214 1.6536370 2 + 93 0.8933586 1 215 1.6623443 2 + 94 0.9068538 1 216 1.7084961 2 + 95 0.9130371 1 217 1.7271706 2 + 96 0.9413561 1 218 1.7679521 2 + 97 1.0098619 1 219 1.8470692 2 + 98 1.0161952 1 220 1.8608079 2 + 99 1.0454418 1 221 1.8760514 2 + 100 1.0779300 1 222 1.9430607 2 + 101 1.1306062 1 223 1.9537158 2 + 102 1.1621856 1 224 2.1004776 2 + 103 1.1843608 1 225 2.2285439 2 + 104 1.1845957 1 226 2.3612007 2 + 105 1.2031038 1 227 2.6210377 2 + 106 1.2496829 1 228 2.6848558 2 + 107 1.2713430 1 229 2.7738875 2 + 108 1.2840886 1 230 3.0861936 2 + 109 1.3172756 1 231 3.5929002 2 + 110 1.3480561 1 232 3.6011752 2 + 111 1.3483199 1 233 3.6365202 2 + 112 1.4230493 1 234 3.6488479 2 + 113 1.4302393 1 235 3.6611230 2 + 114 1.4474640 1 236 3.7584836 2 + 115 1.4754318 1 237 3.7759751 2 + 116 1.4850933 1 238 3.8031409 2 + 117 1.5254807 1 239 3.8309308 2 + 118 1.5755927 1 240 4.1293058 2 + 119 1.6412280 1 241 4.2694501 2 + 120 1.6621717 1 242 4.5108584 2 + 121 1.6623443 1 243 4.6724834 2 + 122 1.7084961 1 +------------------------------------------------------------------------ + -261.36279853699853 -31.933437158058897 -27.419273067663401 -27.409279980853981 -20.675108414454929 -20.672424674000311 -20.672424325289754 -11.401045171512880 -11.400834869042434 -11.400831430895920 -4.1255633282138646 -2.7145572505765445 -2.7026328116392726 -1.5075278566912735 -1.5052700637826573 -1.5052167377226915 -0.84433128717134753 -0.81008908094135890 -0.80596503673335784 -0.70796824479989406 -0.65994975399866895 -0.64435231655999992 -0.63970068464570373 -0.63329782138557267 -0.61876069218299412 -0.60287291953113509 -0.49634099722753638 -0.34030691970070603 -27.409279980853789 -20.672424674000339 -11.400831430896005 -2.7026328116398961 -1.5052700637826928 -0.81008908094137189 -0.65994975399865397 -0.64435231655984038 -0.63454684024400443 -0.63329782138554047 -0.61876069218298846 -0.49634099722795361 -0.34030691970060539 8.4268045934751002E-003 2.7031697003541268E-002 3.0786465325510430E-002 3.7243849911917599E-002 8.1734528100356099E-002 8.1838275918677650E-002 8.5947891422499090E-002 9.4046180342411356E-002 0.10994890716486055 0.11753592215563388 0.12239059843436796 0.13747374340068422 0.14070985818931303 0.14349981059596364 0.14476228124228491 0.15506796595198027 0.17409004175373002 0.18215763565602458 0.20901834700361185 0.23226720329499603 0.23753790062158783 0.25200407529627772 0.25453980053450614 0.27166479130386728 0.29994431901263541 0.30539778642816784 0.32215834152082601 0.32895856757079894 0.34148027618758886 0.36018608594395252 0.37966509062686910 0.37979041869295527 0.38540565545387373 0.41761725458974425 0.45300227598189530 0.46043530087254525 0.48838031338382859 0.51302115674701176 0.51395948078835441 0.55238575028697279 0.60257086645603430 0.60891309488412448 0.61348049610587752 0.64730290291128922 0.66742925504843809 0.67654983476077324 0.72945038796558237 0.74073705159293723 0.74908235651163435 0.80189780464455884 0.83520442331364286 0.89335861254815196 0.90685375919552180 0.91303710237926250 0.94135614801661716 1.0098619202490116 1.0161952444031650 1.0454418083226651 1.0779299598211263 1.1306061981934876 1.1621855733018729 1.1843607542662991 1.1845956615685733 1.2031037692569619 1.2496829064035437 1.2713429908961222 1.2840886043473541 1.3172756102451399 1.3480560608642116 1.3483198930383484 1.4230493293815130 1.4302392502314187 1.4474639769963382 1.4754317708794016 1.4850933057981084 1.5254806912927141 1.5755926989197211 1.6412280112372448 1.6621717483690026 1.6623442817274146 1.7084960748928022 1.7271705890341913 1.7679521111590564 1.8470692085940015 1.8608078680407567 1.8760323259593144 1.9130062147627673 1.9430607070815966 1.9537158229481009 2.1004776363637641 2.1263074112119376 2.1862751863856511 2.2285439396923143 2.2852466753653737 2.3612006777934891 2.4775940354581039 2.6848558262265776 2.7738874624220733 2.8631942107220762 3.0019579706735748 3.0861936152987455 3.1291824984908252 3.2071218746324983 3.6011752474821219 3.6365201980174500 3.6384196489276572 3.6488479382082342 3.6611230382987907 3.6725728588473605 3.7504226568410974 3.7584835748560477 3.7759750765275903 3.8031408984743065 4.0788069972608172 4.1293058254958854 4.1691164615495229 4.2245864276610101 4.2694500641202291 4.5108583716628052 4.6373040779729280 4.8349214916845238 3.0786465325663100E-002 8.1734528155052874E-002 8.5947891431494935E-002 0.10994890716895608 0.11753592216373891 0.12772493131924373 0.14070985822163712 0.14349981060524755 0.15249540612375834 0.15506796595824446 0.17409004176821463 0.18215763590982559 0.23226720345337540 0.25453980072535365 0.29994431905481750 0.32215834153948192 0.35639359449140579 0.36018608593967821 0.37979041876530945 0.38540565563455614 0.45300227607148030 0.48838031352536343 0.49552118011994578 0.51395948101469391 0.55238575028293435 0.60257086647185965 0.61348049608182009 0.66742925523272678 0.67989730057217679 0.72945038797547779 0.74908235650904686 0.83520442317116073 0.91303710235650160 0.94135614802055034 1.0098619202460639 1.0238017276030309 1.0779299597464640 1.1260497899675741 1.1621855733662363 1.1845956615693836 1.1952936174318387 1.2031037691845179 1.2496829064056805 1.2840886042485249 1.3172756103063188 1.3480560609349501 1.4302392500515710 1.4474639769606146 1.5254806912941561 1.5559728063472893 1.5755926982605135 1.6536369880111781 1.6623442816846181 1.7084960747485833 1.7271705889956777 1.7679521111719503 1.8470692082218514 1.8608078677816244 1.8760514015601155 1.9430607070860275 1.9537158228700318 2.1004776354740011 2.2285439396362450 2.3612006777941903 2.6210376859665852 2.6848558258600019 2.7738874623853711 3.0861936153874345 3.5929001766932158 3.6011752474955774 3.6365201980050332 3.6488479381695447 3.6611230382929882 3.7584835748524101 3.7759750765134470 3.8031408984725577 3.8309308362561514 4.1293058255000243 4.2694500641150448 4.5108583716723443 4.6724834240391813 + @CHECKOUT-I, Total execution time (CPU/WALL): 903.10/ 188.32 seconds. +--executable xvtran finished with status 0 in 188.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306291 + PPPH 85170444 + PPHH 17238167 + PHPH 8882807 + PHHH 3599356 + HHHH 188563 + + TOTAL 220385628 + @CHECKOUT-I, Total execution time (CPU/WALL): 27.95/ 25.35 seconds. +--executable xintprc finished with status 0 in 25.57 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.65/ 6.66 seconds. +--executable xfillfc finished with status 0 in 6.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96259 1.96259 1.96258 + 1.96126 1.95089 1.93934 1.93934 1.93846 1.93846 1.93635 1.93555 + 1.93555 1.93114 1.92989 1.92989 1.91393 1.90342 1.90342 1.87244 + 1.87244 0.12267 0.12267 0.10357 0.10357 0.08821 0.08009 0.07080 + 0.06826 0.06826 0.02826 0.02671 0.02671 0.02440 0.02380 0.02380 + 0.02135 0.01809 0.01809 0.01308 0.01300 0.01300 0.01255 0.01240 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00894 + 0.00876 0.00876 0.00843 0.00834 0.00834 0.00769 0.00769 0.00765 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00518 0.00518 0.00472 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00319 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00232 0.00232 + 0.00210 0.00210 0.00209 0.00205 0.00205 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00103 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00074 0.00074 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 993.20/ 138.15 seconds. +--executable xdens finished with status 0 in 138.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.45/ 41.11 seconds. +--executable xanti finished with status 0 in 41.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 963.46/ 32.21 seconds. +--executable xbcktrn finished with status 0 in 32.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3452088440 + FE#1 y -0.0000000001 + C #2 x 1.3532238657 + C #2 y 0.0000000000 + C #3 x 0.1148555405 + C #3 y 1.4858317772 + C #3 z -2.5735361298 + C #4 x 0.0574277703 + C #4 y -1.4858317772 + O #5 x -1.7039962854 + O #5 y -0.0000000000 + O #6 x -0.1111464901 + O #6 y -1.7178502503 + O #6 z 2.9754039134 + O #7 x -0.0555732450 + O #7 y 1.7178502503 + + + FE#1 0.3452088440 -0.0000000001 0.0000000000 + C #2 1.3532238657 0.0000000000 0.0000000000 + C #3 1 0.0574277703 0.7429158886 -1.2867680649 + C #3 2 0.0574277703 0.7429158886 1.2867680649 + C #4 0.0574277703 -1.4858317772 0.0000000000 + O #5 -1.7039962854 -0.0000000000 0.0000000000 + O #6 1 -0.0555732450 -0.8589251252 1.4877019567 + O #6 2 -0.0555732450 -0.8589251252 -1.4877019567 + O #7 -0.0555732450 1.7178502503 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.6487369192 + FE#1 y 0.0000000029 + C #2 x 0.2375176145 + C #2 y -0.0000000054 + C #3 x -9.7664109683 + C #3 y -0.8965633852 + C #3 z 1.5528933502 + C #4 x -4.8832054856 + C #4 y 0.8965633914 + O #5 x 58.3035460990 + O #5 y 0.0000000007 + O #6 x -2.8284735603 + O #6 y 55.3271101118 + O #6 z -95.8293657551 + O #7 x -1.4142367802 + O #7 y -55.3271101162 + + + FE#1 -39.6487369192 0.0000000029 0.0000000000 + C #2 0.2375176145 -0.0000000054 0.0000000000 + C #3 1 -4.8832054841 -0.4482816926 0.7764466751 + C #3 2 -4.8832054841 -0.4482816926 -0.7764466751 + C #4 -4.8832054856 0.8965633914 0.0000000000 + O #5 58.3035460990 0.0000000007 0.0000000000 + O #6 1 -1.4142367801 27.6635550559 -47.9146828775 + O #6 2 -1.4142367801 27.6635550559 47.9146828775 + O #7 -1.4142367802 -55.3271101162 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1342509793 + FE#1 y -0.0000000002 + C #2 x 1.0384719115 + C #2 y 0.0000000002 + C #3 x -0.0083334935 + C #3 y 1.0029093470 + C #3 z -1.7370899449 + C #4 x -0.0041667467 + C #4 y -1.0029093470 + O #5 x -0.8067137479 + O #5 y -0.0000000000 + O #6 x -0.0566712961 + O #6 y -0.8009789789 + O #6 z 1.3873362874 + O #7 x -0.0283356481 + O #7 y 0.8009789790 + + + FE#1 -0.1342509793 -0.0000000002 0.0000000000 + C #2 1.0384719115 0.0000000002 0.0000000000 + C #3 1 -0.0041667467 0.5014546735 -0.8685449725 + C #3 2 -0.0041667467 0.5014546735 0.8685449725 + C #4 -0.0041667467 -1.0029093470 0.0000000000 + O #5 -0.8067137479 -0.0000000000 0.0000000000 + O #6 1 -0.0283356481 -0.4004894894 0.6936681437 + O #6 2 -0.0283356481 -0.4004894894 -0.6936681437 + O #7 -0.0283356481 0.8009789790 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.01728477 -5.12742734 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.06 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.3722176669 + FE#1 y -0.0000000026 + C #2 x 6.4608419758 + C #2 y 0.0000000052 + C #3 x 4.4414460688 + C #3 y 5.8688317192 + C #3 z -10.1651147329 + C #4 x 2.2207230357 + C #4 y -5.8688317256 + O #5 x -34.0880290958 + O #5 y -0.0000000006 + O #6 x 1.0618668990 + O #6 y -32.1535993851 + O #6 z 55.6916677863 + O #7 x 0.5309334496 + O #7 y 32.1535993894 + + + FE#1 19.3722176669 -0.0000000026 0.0000000000 + C #2 6.4608419758 0.0000000052 0.0000000000 + C #3 1 2.2207230344 2.9344158596 -5.0825573665 + C #3 2 2.2207230344 2.9344158596 5.0825573665 + C #4 2.2207230357 -5.8688317256 0.0000000000 + O #5 -34.0880290958 -0.0000000006 0.0000000000 + O #6 1 0.5309334495 -16.0767996926 27.8458338932 + O #6 2 0.5309334495 -16.0767996926 -27.8458338932 + O #7 0.5309334496 32.1535993894 0.0000000000 + + + Evaluation of 2e integral derivatives required 2079.30 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0000287870 + FE#1 y -0.0000000000 + C #2 x 0.0000615113 + C #2 y 0.0000000000 + C #3 x -0.0000069266 + C #3 y -0.0000077885 + C #3 z 0.0000134901 + C #4 x -0.0000034633 + C #4 y 0.0000077885 + O #5 x -0.0000820982 + O #5 y 0.0000000000 + O #6 x 0.0000014599 + O #6 y 0.0000266994 + O #6 z -0.0000462447 + O #7 x 0.0000007299 + O #7 y -0.0000266994 + + + FE#1 0.0000287870 -0.0000000000 0.0000000000 + C #2 0.0000615113 0.0000000000 0.0000000000 + C #3 1 -0.0000034633 -0.0000038943 0.0000067450 + C #3 2 -0.0000034633 -0.0000038943 -0.0000067450 + C #4 -0.0000034633 0.0000077885 0.0000000000 + O #5 -0.0000820982 0.0000000000 0.0000000000 + O #6 1 0.0000007299 0.0000133497 -0.0000231223 + O #6 2 0.0000007299 0.0000133497 0.0000231223 + O #7 0.0000007299 -0.0000266994 0.0000000000 + + + Molecular gradient norm 0.124E-03 + + Total dipole moment + ------------------- + + au Debye + + x -0.54900272 -1.39542596 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2082.34/ 178.49 seconds. +--executable xvdint finished with status 0 in 178.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 10. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000028786950744 -0.000000000000849 0.000000000000000 + 0.000061511335598 0.000000000000052 0.000000000000000 + -0.000003463303724 -0.000003894254670 0.000006745046758 + -0.000003463303724 -0.000003894254670 -0.000006745046758 + -0.000003463303858 0.000007788509521 0.000000000000000 + -0.000082098219324 0.000000000000079 0.000000000000000 + 0.000000729947906 0.000013349691066 -0.000023122342991 + 0.000000729947906 0.000013349691066 0.000023122342991 + 0.000000729947914 -0.000026699381630 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .31670E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.320713853072314 0.000061511335660 + [rFeCE] 3.482061284696023 -0.000007708419400 + [aCAxC] 1.593351510243147 0.000009501010920 + [rFeCE] 3.482061284696022 -0.000007708419400 + [aCAxC] 1.593351510243147 0.000009501010920 + [dC ] 2.094395102393196 0.000000000000000 + [rFeCE] 3.482061284696022 -0.000007708419400 + [aCAxC] 1.593351510243147 0.000009501010920 + [dnC ] -2.094395102393196 0.000000000000290 + [rFeOA] 5.519474455605025 -0.000082098219262 + [aCAxC] 1.593351510243147 0.000009501010920 + [d0 ] 0.000000000000000 0.000000000000088 + [rFeOE] 5.673689736689734 0.000026697883762 + [aCAxO] 1.572776907339946 -0.000004441516273 + [d0 ] 0.000000000000000 0.000000000000088 + [rFeOE] 5.673689736689735 0.000026697883762 + [aCAxO] 1.572776907339946 -0.000004441516273 + [d0 ] 0.000000000000000 0.000000000000088 + [rFeOE] 5.673689736689735 0.000026697883762 + [aCAxO] 1.572776907339946 -0.000004441516273 + [d0 ] -0.000000000000000 0.000000000000088 + 9 -1 0 **** + Hessian from cycle 9 read. + BFGS update using last two gradients and previous step. + Optimization cycle 10. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.718769 -0.130485 0.170844 -1.543216 0.249890 + rFeCE -0.130485 1.233099 -0.264378 0.129229 -1.114087 + aCAxC 0.170844 -0.264378 0.983272 -0.146993 0.259059 + rFeOA -1.543216 0.129229 -0.146993 1.583902 -0.250460 + rFeOE 0.249890 -1.114087 0.259059 -0.250460 1.198325 + aCAxO -0.088902 0.241265 -0.659070 0.067781 -0.237692 + + aCAxO + rFeCA -0.088902 + rFeCE 0.241265 + aCAxC -0.659070 + rFeOA 0.067781 + rFeOE -0.237692 + aCAxO 0.561306 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.075685 0.155447 0.670525 0.015710 0.327577 + rFeCE 0.089575 0.662321 -0.198920 -0.283455 0.603181 + aCAxC 0.569590 -0.109373 -0.062381 -0.749090 -0.260348 + rFeOA 0.111919 0.213573 0.681201 -0.038012 -0.313273 + rFeOE 0.133970 0.674966 -0.198480 0.285615 -0.558561 + aCAxO 0.794570 -0.154955 -0.059212 0.524643 0.225733 + + 6 + rFeCA 0.642612 + rFeCE -0.263751 + aCAxC 0.175491 + rFeOA -0.615013 + rFeOE 0.305797 + aCAxO -0.122210 + The eigenvalues of the Hessian matrix: + 0.07705 0.09600 0.10768 1.23501 2.33119 3.43174 + Gradients along Hessian eigenvectors: + 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00011 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00019. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000615113 0.0000464970 1.7572460863 1.7572925834 + rFeCE -0.0000077084 -0.0000402887 1.8426274698 1.8425871810 + aCAxC 0.0000095010 -0.0011176445 91.2923168177 91.2911991732 + rFeOA -0.0000820982 0.0000645779 2.9207800837 2.9208446616 + rFeOE 0.0000266979 -0.0000469813 3.0023872956 3.0023403143 + aCAxO -0.0000044415 -0.0013681546 90.1134789062 90.1121107516 +-------------------------------------------------------------------------- + Minimum force: 0.000004442 / RMS force: 0.000043600 + Updating structure... + Rotational constants (in cm-1): + 0.0303906805 0.0396685388 0.0396685388 + Rotational constants (in MHz): + 911.0898091860 1189.2330418703 1189.2330418703 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74310245 0.00000000 -0.00000000 + C 6 2.57769927 0.00000000 -0.00000000 + C 6 -0.82156471 1.74055051 -3.01472191 + C 6 -0.82156471 -3.48110101 0.00000000 + C 6 -0.82156471 1.74055051 3.01472191 + O 8 4.77649404 0.00000000 -0.00000000 + O 8 -0.75420399 2.83679505 -4.91347315 + O 8 -0.75420399 -5.67359009 0.00000000 + O 8 -0.75420399 2.83679505 4.91347315 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75729 0.00000 + C [ 3] 1.84259 2.57471 0.00000 + C [ 4] 1.84259 2.57471 3.19064 0.00000 + C [ 5] 1.84259 2.57471 3.19064 3.19064 0.00000 + O [ 6] 2.92084 1.16355 3.48841 3.48841 3.48841 + O [ 7] 3.00234 3.48178 1.16076 4.23549 4.23549 + O [ 8] 3.00234 3.48178 4.23549 1.16076 4.23549 + O [ 9] 3.00234 3.48178 4.23549 4.23549 1.16076 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19282 0.00000 + O [ 8] 4.19282 5.20020 0.00000 + O [ 9] 4.19282 5.20020 5.20020 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303906805 0.0396685388 0.0396685388 + Rotational constants (in MHz): + 911.0898091860 1189.2330418703 1189.2330418703 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.56/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.743102454712626 0.000000000000000 -0.000000000000001 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 580.1197740511 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.10 SECONDS. + @TWOEL-I, 69337427 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94271101 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48064992 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211673520. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1386.20/ 61.71 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1387.35/ 61.92 seconds. +--executable xvmol finished with status 0 in 61.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.014 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.243536105729845 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.243552576808497 0.8113495377D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243560812813257 0.6576221490D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243564930838829 0.5291992473D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.243566990092177 0.3711896048D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.243568019778877 0.2194905450D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.243568534618817 0.1258423256D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.243568792016276 0.7764424845D-05 + current occupation vector + 28 13 + 28 13 + 8 -1713.243569049481039 0.4744068032D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.243569049459666 0.4226527226D-06 + current occupation vector + 28 13 + 28 13 + 10 -1713.243569049471489 0.5493467827D-06 + current occupation vector + 28 13 + 28 13 + 11 -1713.243569049482403 0.2723701527D-06 + current occupation vector + 28 13 + 28 13 + 12 -1713.243569049486041 0.1494789615D-06 + current occupation vector + 28 13 + 28 13 + 13 -1713.243569049494681 0.8291529763D-07 + current occupation vector + 28 13 + 28 13 + 14 -1713.243569049479220 0.6627835183D-07 + current occupation vector + 28 13 + 28 13 + 15 -1713.243569049490588 0.2982403050D-07 + current occupation vector + 28 13 + 28 13 + 16 -1713.243569049494681 0.1852178935D-07 + current occupation vector + 28 13 + 28 13 + 17 -1713.243569049477856 0.1756814275D-07 + current occupation vector + 28 13 + 28 13 + 18 -1713.243569049476491 0.7971815180D-08 + current occupation vector + 28 13 + 28 13 + 19 -1713.243569049456482 0.1197555344D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.243569049463304 0.5357059241D-08 + current occupation vector + 28 13 + 28 13 + 21 -1713.243569049455573 0.1087170798D-07 + current occupation vector + 28 13 + 28 13 + 22 -1713.243569049493772 0.8069171997D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.243569049498774 0.7760277088D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.243569049472853 0.2764873663D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.243569049481493 0.4068785087D-08 + current occupation vector + 28 13 + 28 13 + 26 -1713.243569049459666 0.1446128550D-08 + current occupation vector + 28 13 + 28 13 + 27 -1713.243569049453754 0.1211113917D-08 + current occupation vector + 28 13 + 28 13 + 28 -1713.243569049466487 0.1274898187D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000597 + E(SCF)= -1713.243569049467851 0.5891961918D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3628040199 -7112.0434666845 A1 A' (1) + 2 2 -31.9334444619 -868.9532005357 A1 A' (1) + 3 3 -27.4192790951 -746.1165160087 A1 A' (1) + 4 150 -27.4092875905 -745.8446333459 E A'' (2) + 5 4 -27.4092875905 -745.8446333459 E A' (1) + 6 5 -20.6751169402 -562.5985338996 A1 A' (1) + 7 151 -20.6724213187 -562.5251823096 A'' (2) + 8 6 -20.6724213187 -562.5251823095 A' (1) + 9 7 -20.6724209698 -562.5251728155 A' (1) + 10 8 -11.4010605297 -310.2386292416 A1 A' (1) + 11 9 -11.4008298601 -310.2323524014 A' (1) + 12 152 -11.4008264126 -310.2322585903 A'' (2) + 13 10 -11.4008264126 -310.2322585903 A' (1) + 14 11 -4.1255710374 -112.2624952413 A1 A' (1) + 15 12 -2.7145621681 -73.8669919193 A1 A' (1) + 16 153 -2.7026416321 -73.5426176431 E A'' (2) + 17 13 -2.7026416321 -73.5426176431 E A' (1) + 18 14 -1.5075228122 -41.0217812276 A1 A' (1) + 19 154 -1.5052720701 -40.9605354220 E A'' (2) + 20 15 -1.5052720701 -40.9605354220 E A' (1) + 21 16 -1.5052178893 -40.9590610875 A1 A' (1) + 22 17 -0.8443366863 -22.9755692903 A1 A' (1) + 23 155 -0.8100879464 -22.0436136964 E A'' (2) + 24 18 -0.8100879464 -22.0436136964 E A' (1) + 25 19 -0.8059667823 -21.9314711201 A1 A' (1) + 26 20 -0.7079722075 -19.2649031757 A1 A' (1) + 27 156 -0.6599504899 -17.9581658056 E A'' (2) + 28 21 -0.6599504899 -17.9581658056 E A' (1) + 29 22 -0.6443552205 -17.5337969513 E A' (1) + 30 157 -0.6443552205 -17.5337969513 E A'' (2) + 31 23 -0.6397037508 -17.4072240245 A1 A' (1) + 32 158 -0.6345478668 -17.2669252885 A2 A'' (2) + 33 159 -0.6332997674 -17.2329627775 E A'' (2) + 34 24 -0.6332997674 -17.2329627775 E A' (1) + 35 160 -0.6187607801 -16.8373368213 E A'' (2) + 36 25 -0.6187607801 -16.8373368213 E A' (1) + 37 26 -0.6028725781 -16.4049968632 A1 A' (1) + 38 161 -0.4963476070 -13.5063050329 E A'' (2) + 39 27 -0.4963476070 -13.5063050329 E A' (1) + 40 28 -0.3403114154 -9.2603444009 E A' (1) + 41 162 -0.3403114154 -9.2603444008 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084268431 0.2293060587 A1 A' (1) + 43 30 0.0270321923 0.7355833496 A1 A' (1) + 44 163 0.0307863560 0.8377393370 E A'' (2) + 45 31 0.0307863560 0.8377393370 E A' (1) + 46 32 0.0372441356 1.0134644545 A1 A' (1) + 47 33 0.0817349299 2.2241205155 E A' (1) + 48 164 0.0817349300 2.2241205178 E A'' (2) + 49 34 0.0818384700 2.2269379831 A1 A' (1) + 50 35 0.0859468744 2.3387333509 E A' (1) + 51 165 0.0859468744 2.3387333514 E A'' (2) + 52 36 0.0940470988 2.5591516623 A1 A' (1) + 53 37 0.1099445951 2.9917445298 E A' (1) + 54 166 0.1099445951 2.9917445299 E A'' (2) + 55 38 0.1175361947 3.1983224570 E A' (1) + 56 167 0.1175361947 3.1983224573 E A'' (2) + 57 39 0.1223898454 3.3303970074 A1 A' (1) + 58 168 0.1277295552 3.4756978990 A2 A'' (2) + 59 40 0.1374734710 3.7408433280 A1 A' (1) + 60 41 0.1407132272 3.8290015754 E A' (1) + 61 169 0.1407132273 3.8290015765 E A'' (2) + 62 42 0.1435011978 3.9048661110 E A' (1) + 63 170 0.1435011978 3.9048661114 E A'' (2) + 64 43 0.1447623927 3.9391849705 A1 A' (1) + 65 171 0.1524947580 4.1495933254 A2 A'' (2) + 66 44 0.1550688119 4.2196368944 E A' (1) + 67 172 0.1550688119 4.2196368945 E A'' (2) + 68 45 0.1740885518 4.7371903282 E A' (1) + 69 173 0.1740885518 4.7371903284 E A'' (2) + 70 46 0.1821574775 4.9567569589 E A' (1) + 71 174 0.1821574776 4.9567569620 E A'' (2) + 72 47 0.2090189488 5.6876947546 A1 A' (1) + 73 48 0.2322677951 6.3203280235 E A' (1) + 74 175 0.2322677952 6.3203280274 E A'' (2) + 75 49 0.2375357494 6.4636763476 A1 A' (1) + 76 50 0.2520004477 6.8572807988 A1 A' (1) + 77 51 0.2545420917 6.9264424496 E A' (1) + 78 176 0.2545420921 6.9264424592 E A'' (2) + 79 52 0.2716657869 7.3924018836 A1 A' (1) + 80 53 0.2999423076 8.1618451305 E A' (1) + 81 177 0.2999423077 8.1618451322 E A'' (2) + 82 54 0.3053990772 8.3103313799 A1 A' (1) + 83 55 0.3221588191 8.7663871410 E A' (1) + 84 178 0.3221588191 8.7663871412 E A'' (2) + 85 56 0.3289579648 8.9514013038 A1 A' (1) + 86 57 0.3414820829 9.2921998822 A1 A' (1) + 87 179 0.3563928635 9.6979428495 A2 A'' (2) + 88 180 0.3601852232 9.8011382048 E A'' (2) + 89 58 0.3601852233 9.8011382052 E A' (1) + 90 59 0.3796705002 10.3313595477 A1 A' (1) + 91 60 0.3797923507 10.3346752664 E A' (1) + 92 181 0.3797923507 10.3346752674 E A'' (2) + 93 61 0.3854052548 10.4874101527 E A' (1) + 94 182 0.3854052548 10.4874101531 E A'' (2) + 95 62 0.4176162831 11.3639167925 A1 A' (1) + 96 63 0.4530023366 12.3268202634 E A' (1) + 97 183 0.4530023367 12.3268202659 E A'' (2) + 98 64 0.4604338491 12.5290419969 A1 A' (1) + 99 65 0.4883826308 13.2895670134 E A' (1) + 100 184 0.4883826310 13.2895670182 E A'' (2) + 101 185 0.4955262767 13.4839555014 A2 A'' (2) + 102 66 0.5130236572 13.9600834291 A1 A' (1) + 103 67 0.5139634241 13.9856557857 E A' (1) + 104 186 0.5139634243 13.9856557918 E A'' (2) + 105 187 0.5523870528 15.0312158799 E A'' (2) + 106 68 0.5523870529 15.0312158805 E A' (1) + 107 69 0.6025728608 16.3968411412 E A' (1) + 108 188 0.6025728608 16.3968411419 E A'' (2) + 109 70 0.6089146061 16.5694088046 A1 A' (1) + 110 189 0.6134847247 16.6937680537 E A'' (2) + 111 71 0.6134847248 16.6937680567 E A' (1) + 112 72 0.6472935037 17.6137517024 A1 A' (1) + 113 73 0.6674316831 18.1617394212 E A' (1) + 114 190 0.6674316833 18.1617394264 E A'' (2) + 115 74 0.6765522433 18.4099224822 A1 A' (1) + 116 191 0.6798964805 18.5009238045 A2 A'' (2) + 117 75 0.7294550586 19.8494812719 E A' (1) + 118 192 0.7294550586 19.8494812724 E A'' (2) + 119 76 0.7407369547 20.1564772726 A1 A' (1) + 120 193 0.7490820841 20.3835597891 E A'' (2) + 121 77 0.7490820841 20.3835597895 E A' (1) + 122 78 0.8018876716 21.8204728765 A1 A' (1) + 123 194 0.8352123652 22.7272838907 E A'' (2) + 124 79 0.8352123656 22.7272839000 E A' (1) + 125 80 0.8933617408 24.3096088438 A1 A' (1) + 126 81 0.9068403551 24.6763805856 A1 A' (1) + 127 195 0.9130362589 24.8449796982 E A'' (2) + 128 82 0.9130362589 24.8449796989 E A' (1) + 129 83 0.9413611164 25.6157382561 E A' (1) + 130 196 0.9413611164 25.6157382561 E A'' (2) + 131 197 1.0098711547 27.4799911740 E A'' (2) + 132 84 1.0098711549 27.4799911795 E A' (1) + 133 85 1.0161892242 27.6519145874 A1 A' (1) + 134 198 1.0238267561 27.8597423941 A2 A'' (2) + 135 86 1.0454462114 28.4480376828 A1 A' (1) + 136 199 1.0779335382 29.3320627876 E A'' (2) + 137 87 1.0779335384 29.3320627935 E A' (1) + 138 200 1.1260594179 30.6416345504 A2 A'' (2) + 139 88 1.1306055028 30.7653398108 A1 A' (1) + 140 89 1.1621820382 31.6245810225 E A' (1) + 141 201 1.1621820382 31.6245810229 E A'' (2) + 142 90 1.1843553389 32.2279472093 A1 A' (1) + 143 91 1.1845937136 32.2344337129 E A' (1) + 144 202 1.1845937136 32.2344337129 E A'' (2) + 145 203 1.1952909736 32.5255209559 A2 A'' (2) + 146 204 1.2031113377 32.7383238819 E A'' (2) + 147 92 1.2031113379 32.7383238875 E A' (1) + 148 205 1.2496844862 34.0056436825 E A'' (2) + 149 93 1.2496844862 34.0056436827 E A' (1) + 150 94 1.2713559301 34.5953536506 A1 A' (1) + 151 206 1.2840939640 34.9419731764 E A'' (2) + 152 95 1.2840939641 34.9419731800 E A' (1) + 153 207 1.3172769500 35.8449281302 E A'' (2) + 154 96 1.3172769500 35.8449281302 E A' (1) + 155 97 1.3480563345 36.6824777626 E A' (1) + 156 208 1.3480563345 36.6824777631 E A'' (2) + 157 98 1.3483274786 36.6898559683 A1 A' (1) + 158 99 1.4230479363 38.7231029917 A1 A' (1) + 159 209 1.4302389484 38.9187803795 E A'' (2) + 160 100 1.4302389488 38.9187803907 E A' (1) + 161 210 1.4474564276 39.3872918070 E A'' (2) + 162 101 1.4474564276 39.3872918072 E A' (1) + 163 102 1.4754302190 40.1484973697 A1 A' (1) + 164 103 1.4850929293 40.4114330851 A1 A' (1) + 165 211 1.5255004421 41.5109774077 E A'' (2) + 166 104 1.5255004422 41.5109774086 E A' (1) + 167 212 1.5559925702 42.3407103957 A2 A'' (2) + 168 213 1.5756048328 42.8743871932 E A'' (2) + 169 105 1.5756048340 42.8743872241 E A' (1) + 170 106 1.6412159139 44.6597554760 A1 A' (1) + 171 214 1.6536366722 44.9977414912 A2 A'' (2) + 172 107 1.6621669918 45.2298632891 A1 A' (1) + 173 215 1.6623486121 45.2348054289 E A'' (2) + 174 108 1.6623486122 45.2348054309 E A' (1) + 175 216 1.7084921690 46.4904354473 E A'' (2) + 176 109 1.7084921693 46.4904354546 E A' (1) + 177 217 1.7271738537 46.9987899320 E A'' (2) + 178 110 1.7271738539 46.9987899356 E A' (1) + 179 111 1.7679506855 48.1083839364 E A' (1) + 180 218 1.7679506855 48.1083839365 E A'' (2) + 181 219 1.8470654563 50.2612062962 E A'' (2) + 182 112 1.8470654569 50.2612063139 E A' (1) + 183 220 1.8608307007 50.6357776386 E A'' (2) + 184 113 1.8608307010 50.6357776486 E A' (1) + 185 114 1.8760319415 51.0494244297 A1 A' (1) + 186 221 1.8760577247 51.0501260273 A2 A'' (2) + 187 115 1.9130143680 52.0557674161 A1 A' (1) + 188 222 1.9430582090 52.8733018942 E A'' (2) + 189 116 1.9430582090 52.8733018943 E A' (1) + 190 223 1.9537261760 53.1635920340 E A'' (2) + 191 117 1.9537261762 53.1635920396 E A' (1) + 192 224 2.1004866517 57.1571476049 E A'' (2) + 193 118 2.1004866532 57.1571476467 E A' (1) + 194 119 2.1262922508 57.8593536581 A1 A' (1) + 195 120 2.1863198082 59.4927865359 A1 A' (1) + 196 225 2.2285447355 60.6417852207 E A'' (2) + 197 121 2.2285447356 60.6417852236 E A' (1) + 198 122 2.2852489376 62.1847850053 A1 A' (1) + 199 226 2.3612342813 64.2524513261 E A'' (2) + 200 123 2.3612342813 64.2524513263 E A' (1) + 201 124 2.4775754998 67.4182568282 A1 A' (1) + 202 227 2.6210811111 71.3232430363 A2 A'' (2) + 203 228 2.6849134271 73.0602086609 E A'' (2) + 204 125 2.6849134276 73.0602086750 E A' (1) + 205 229 2.7738854990 75.4812618209 E A'' (2) + 206 126 2.7738854991 75.4812618225 E A' (1) + 207 127 2.8631863872 77.9112625271 A1 A' (1) + 208 128 3.0019605304 81.6874989457 A1 A' (1) + 209 129 3.0862085506 83.9800041222 E A' (1) + 210 230 3.0862085506 83.9800041233 E A'' (2) + 211 130 3.1291793294 85.1492984600 A1 A' (1) + 212 131 3.2071348363 87.2705756472 A1 A' (1) + 213 231 3.5929061877 97.7679477948 A2 A'' (2) + 214 232 3.6012012861 97.9936688964 E A'' (2) + 215 132 3.6012012861 97.9936688969 E A' (1) + 216 233 3.6365328492 98.9550896058 E A'' (2) + 217 133 3.6365328492 98.9550896065 E A' (1) + 218 134 3.6384120374 99.0062249177 A1 A' (1) + 219 234 3.6488622960 99.2905909103 E A'' (2) + 220 135 3.6488622961 99.2905909124 E A' (1) + 221 235 3.6611183967 99.6240963664 E A'' (2) + 222 136 3.6611183967 99.6240963665 E A' (1) + 223 137 3.6725512136 99.9351991281 A1 A' (1) + 224 138 3.7504214543 102.0541561054 A1 A' (1) + 225 236 3.7584897643 102.2737059820 E A'' (2) + 226 139 3.7584897643 102.2737059820 E A' (1) + 227 237 3.7759860082 102.7498029825 E A'' (2) + 228 140 3.7759860083 102.7498029840 E A' (1) + 229 238 3.8031341242 103.4885407765 E A'' (2) + 230 141 3.8031341242 103.4885407765 E A' (1) + 231 239 3.8309605781 104.2457370810 A2 A'' (2) + 232 142 4.0787848261 110.9893777092 A1 A' (1) + 233 143 4.1293171135 112.3644311565 E A' (1) + 234 240 4.1293171135 112.3644311566 E A'' (2) + 235 144 4.1691230782 113.4476065218 A1 A' (1) + 236 145 4.2245741782 114.9565076644 A1 A' (1) + 237 241 4.2694365962 116.1772761212 E A'' (2) + 238 146 4.2694365962 116.1772761216 E A' (1) + 239 242 4.5109015323 122.7478710761 E A'' (2) + 240 147 4.5109015324 122.7478710778 E A' (1) + 241 148 4.6372842939 126.1869208568 A1 A' (1) + 242 243 4.6724774755 127.1445760138 A2 A'' (2) + 243 149 4.8349727041 131.5662959788 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 139.37/ 50.28 seconds. +--executable xvscf finished with status 0 in 50.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337427 AO integrals were read. + 51785077 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48064992 AO integrals were read. + 38148945 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94271101 AO integrals were read. + 74914713 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5075228 1 114 2.1004867 1 + 2 -1.5052721 1 115 2.1262923 1 + 3 -1.5052179 1 116 2.1863198 1 + 4 -0.8443367 1 117 2.2285447 1 + 5 -0.8100879 1 118 2.2852489 1 + 6 -0.8059668 1 119 2.3612343 1 + 7 -0.7079722 1 120 2.4775755 1 + 8 -0.6599505 1 121 2.6849134 1 + 9 -0.6443552 1 122 2.7738855 1 + 10 -0.6397038 1 123 2.8631864 1 + 11 -0.6332998 1 124 3.0019605 1 + 12 -0.6187608 1 125 3.0862086 1 + 13 -0.6028726 1 126 3.1291793 1 + 14 -0.4963476 1 127 3.2071348 1 + 15 -0.3403114 1 128 3.6012013 1 + 16 -1.5052721 2 129 3.6365328 1 + 17 -0.8100879 2 130 3.6384120 1 + 18 -0.6599505 2 131 3.6488623 1 + 19 -0.6443552 2 132 3.6611184 1 + 20 -0.6345479 2 133 3.6725512 1 + 21 -0.6332998 2 134 3.7504215 1 + 22 -0.6187608 2 135 3.7584898 1 + 23 -0.4963476 2 136 3.7759860 1 + 24 -0.3403114 2 137 3.8031341 1 + 25 0.0084268 1 138 4.0787848 1 + 26 0.0270322 1 139 4.1293171 1 + 27 0.0307864 1 140 4.1691231 1 + 28 0.0372441 1 141 4.2245742 1 + 29 0.0817349 1 142 4.2694366 1 + 30 0.0818385 1 143 4.5109015 1 + 31 0.0859469 1 144 4.6372843 1 + 32 0.0940471 1 145 4.8349727 1 + 33 0.1099446 1 146 0.0307864 2 + 34 0.1175362 1 147 0.0817349 2 + 35 0.1223898 1 148 0.0859469 2 + 36 0.1374735 1 149 0.1099446 2 + 37 0.1407132 1 150 0.1175362 2 + 38 0.1435012 1 151 0.1277296 2 + 39 0.1447624 1 152 0.1407132 2 + 40 0.1550688 1 153 0.1435012 2 + 41 0.1740886 1 154 0.1524948 2 + 42 0.1821575 1 155 0.1550688 2 + 43 0.2090189 1 156 0.1740886 2 + 44 0.2322678 1 157 0.1821575 2 + 45 0.2375357 1 158 0.2322678 2 + 46 0.2520004 1 159 0.2545421 2 + 47 0.2545421 1 160 0.2999423 2 + 48 0.2716658 1 161 0.3221588 2 + 49 0.2999423 1 162 0.3563929 2 + 50 0.3053991 1 163 0.3601852 2 + 51 0.3221588 1 164 0.3797924 2 + 52 0.3289580 1 165 0.3854053 2 + 53 0.3414821 1 166 0.4530023 2 + 54 0.3601852 1 167 0.4883826 2 + 55 0.3796705 1 168 0.4955263 2 + 56 0.3797924 1 169 0.5139634 2 + 57 0.3854053 1 170 0.5523871 2 + 58 0.4176163 1 171 0.6025729 2 + 59 0.4530023 1 172 0.6134847 2 + 60 0.4604338 1 173 0.6674317 2 + 61 0.4883826 1 174 0.6798965 2 + 62 0.5130237 1 175 0.7294551 2 + 63 0.5139634 1 176 0.7490821 2 + 64 0.5523871 1 177 0.8352124 2 + 65 0.6025729 1 178 0.9130363 2 + 66 0.6089146 1 179 0.9413611 2 + 67 0.6134847 1 180 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3.8031341242462910 3.8309605781024532 4.1293171135357989 4.2694365962004444 4.5109015323375239 4.6724774755056302 + @CHECKOUT-I, Total execution time (CPU/WALL): 757.31/ 169.47 seconds. +--executable xvtran finished with status 0 in 169.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306291 + PPPH 49807244 + PPHH 5892570 + PHPH 3088960 + PHHH 730795 + HHHH 22875 + + TOTAL 164848735 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243569049468 a.u. + E2(AA) = -0.284995005980 a.u. + E2(AB) = -1.272226987500 a.u. + E2(TOT) = -1.842216999460 a.u. + Total MP2 energy = -1715.085786048928 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.04695 [ 24 24 152 152]-0.04695 [ 24 15 152 37]-0.03437 +[ 15 24 37 152]-0.03437 [ 24 24 153 152]-0.02968 [ 24 24 152 153]-0.02968 +[ 15 15 38 37]-0.02968 [ 15 15 37 38]-0.02968 [ 15 15 37 34] 0.02871 +[ 15 15 34 37] 0.02871 [ 24 24 152 150] 0.02871 [ 24 24 150 152] 0.02871 +[ 23 15 149 37] 0.02782 [ 15 23 37 149] 0.02782 [ 24 14 152 33] 0.02782 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026543807. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 29.87/ 19.87 seconds. +--executable xintprc finished with status 0 in 20.08 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.842216999460 a.u. + The total correlation energy is -1.478739503221 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72869818E-01. + Largest element of DIIS residual : -0.72869818E-01. + The total correlation energy is -1.801879729739 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67758989E-01. + Largest element of DIIS residual : 0.17960732E-01. + The total correlation energy is -1.668896771451 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29055472E-01. + Largest element of DIIS residual : -0.13354091E-01. + The total correlation energy is -1.672703342154 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82771166E-02. + Largest element of DIIS residual : -0.59487358E-02. + The total correlation energy is -1.692383455496 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31549526E-02. + Largest element of DIIS residual : -0.29647846E-02. + The total correlation energy is -1.693549728971 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30422905E-02. + Largest element of DIIS residual : -0.22949106E-02. + The total correlation energy is -1.694486370155 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13011096E-02. + Largest element of DIIS residual : -0.67668398E-03. + The total correlation energy is -1.696373943198 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66497170E-03. + Largest element of DIIS residual : -0.40967331E-03. + The total correlation energy is -1.695916417190 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35721159E-03. + Largest element of DIIS residual : 0.27571741E-03. + The total correlation energy is -1.695776364300 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32492865E-03. + Largest element of DIIS residual : 0.97805165E-04. + The total correlation energy is -1.695998715910 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.79544421E-04. + Largest element of DIIS residual : 0.79182641E-04. + The total correlation energy is -1.695903073012 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52253223E-04. + Largest element of DIIS residual : 0.34127302E-04. + The total correlation energy is -1.695919834379 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26728712E-04. + Largest element of DIIS residual : 0.16306194E-04. + The total correlation energy is -1.695944684204 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15229052E-04. + Largest element of DIIS residual : 0.11923451E-04. + The total correlation energy is -1.695930152858 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12216809E-04. + Largest element of DIIS residual : 0.99657831E-05. + The total correlation energy is -1.695927392345 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10570935E-04. + Largest element of DIIS residual : -0.63645313E-05. + The total correlation energy is -1.695932691796 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.77766199E-05. + Largest element of DIIS residual : 0.77741995E-05. + The total correlation energy is -1.695924821144 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.30533046E-05. + Largest element of DIIS residual : -0.22813410E-05. + The total correlation energy is -1.695925416610 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.30655114E-05. + Largest element of DIIS residual : -0.18870991E-05. + The total correlation energy is -1.695925759489 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12302379E-05. + Largest element of DIIS residual : -0.12159602E-05. + The total correlation energy is -1.695923771911 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10478651E-05. + Largest element of DIIS residual : -0.76326278E-06. + The total correlation energy is -1.695923404556 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.68717377E-06. + Largest element of DIIS residual : -0.52665233E-06. + The total correlation energy is -1.695923529424 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36525775E-06. + Largest element of DIIS residual : 0.22090523E-06. + The total correlation energy is -1.695923152730 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.25730425E-06. + Largest element of DIIS residual : -0.30761678E-06. + The total correlation energy is -1.695923224926 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18019113E-06. + Largest element of DIIS residual : 0.58879972E-07. + The total correlation energy is -1.695923274336 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54644324E-07. + Largest element of DIIS residual : -0.66296402E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695923243222 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08484 [ 14 33 ]-0.08484 [ 14 31 ] 0.07151 +[ 23 148 ] 0.07151 [ 13 48 ] 0.06443 [ 13 45 ]-0.05873 +[ 14 34 ] 0.05700 [ 23 150 ] 0.05700 [ 13 52 ]-0.05570 +[ 18 149 ]-0.05194 [ 8 33 ]-0.05194 [ 13 28 ] 0.05125 +[ 20 151 ] 0.04919 [ 13 25 ]-0.04915 [ 13 58 ]-0.04652 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3081456880. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.03423 [ 24 24 152 152]-0.03423 [ 20 20 151 151]-0.02698 +[ 23 23 149 149]-0.02620 [ 14 14 33 33]-0.02620 [ 19 19 151 151]-0.02390 +[ 9 9 151 151]-0.02390 [ 24 24 153 152]-0.02159 [ 24 24 152 153]-0.02159 +[ 15 15 38 37]-0.02159 [ 15 15 37 38]-0.02159 [ 15 15 37 34] 0.02114 +[ 15 15 34 37] 0.02114 [ 24 24 152 150] 0.02114 [ 24 24 150 152] 0.02114 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6930867620. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.842216999460 -1715.085786048928 DIIS + 1 -1.478739503221 -1714.722308552689 DIIS + 2 -1.801879729739 -1715.045448779207 DIIS + 3 -1.668896771451 -1714.912465820919 DIIS + 4 -1.672703342154 -1714.916272391622 DIIS + 5 -1.692383455496 -1714.935952504964 DIIS + 6 -1.693549728971 -1714.937118778439 DIIS + 7 -1.694486370155 -1714.938055419623 DIIS + 8 -1.696373943198 -1714.939942992666 DIIS + 9 -1.695916417190 -1714.939485466658 DIIS + 10 -1.695776364300 -1714.939345413767 DIIS + 11 -1.695998715910 -1714.939567765378 DIIS + 12 -1.695903073012 -1714.939472122480 DIIS + 13 -1.695919834379 -1714.939488883847 DIIS + 14 -1.695944684204 -1714.939513733672 DIIS + 15 -1.695930152858 -1714.939499202326 DIIS + 16 -1.695927392345 -1714.939496441813 DIIS + 17 -1.695932691796 -1714.939501741264 DIIS + 18 -1.695924821144 -1714.939493870612 DIIS + 19 -1.695925416610 -1714.939494466078 DIIS + 20 -1.695925759489 -1714.939494808957 DIIS + 21 -1.695923771911 -1714.939492821379 DIIS + 22 -1.695923404556 -1714.939492454024 DIIS + 23 -1.695923529424 -1714.939492578892 DIIS + 24 -1.695923152730 -1714.939492202197 DIIS + 25 -1.695923224926 -1714.939492274394 DIIS + 26 -1.695923243222 -1714.939492292690 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939492292690 + E(CCSD + T(CCSD)) = -1715.083080409267 + E(CCSD(T)) = -1715.048731624413 + @CHECKOUT-I, Total execution time (CPU/WALL): 135121.78/ 4402.99 seconds. +--executable xvcc finished with status 0 in 4403.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47949880E-01. + Largest element of DIIS residual : 0.47949880E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46552217E-01. + Largest element of DIIS residual : -0.72997328E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53913553E-02. + Largest element of DIIS residual : 0.22491169E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12674440E-02. + Largest element of DIIS residual : -0.14829404E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71137384E-03. + Largest element of DIIS residual : 0.54311382E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45636952E-03. + Largest element of DIIS residual : -0.37698492E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17556131E-03. + Largest element of DIIS residual : -0.17583416E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10440850E-03. + Largest element of DIIS residual : 0.10235937E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75781542E-04. + Largest element of DIIS residual : 0.55984031E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31992058E-04. + Largest element of DIIS residual : 0.20767443E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24060971E-04. + Largest element of DIIS residual : 0.18944066E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91543893E-05. + Largest element of DIIS residual : 0.78763289E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.90918149E-05. + Largest element of DIIS residual : 0.43976919E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30925722E-05. + Largest element of DIIS residual : -0.26378602E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17329054E-05. + Largest element of DIIS residual : 0.15442745E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13126102E-05. + Largest element of DIIS residual : 0.95749047E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73094161E-06. + Largest element of DIIS residual : 0.54840127E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58647793E-06. + Largest element of DIIS residual : 0.45766578E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28181760E-06. + Largest element of DIIS residual : -0.24891044E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27797330E-06. + Largest element of DIIS residual : 0.16000119E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10298645E-06. + Largest element of DIIS residual : -0.90349361E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5006.06/ 262.61 seconds. +--executable xlambda finished with status 0 in 262.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.17 seconds. +--executable xprepfc2f finished with status 0 in 0.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.018 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243569049467851 0.0000000000D+00 + + + calling reload -8880539248102 -8880539248345 -8880539173413 -8880539114364 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000597 + E(SCF)= -1713.243569049467851 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3628040199 -7112.0434666845 A1 A' (1) + 2 2 -31.9334444619 -868.9532005357 A1 A' (1) + 3 3 -27.4192790951 -746.1165160087 A1 A' (1) + 4 150 -27.4092875905 -745.8446333459 E A'' (2) + 5 4 -27.4092875905 -745.8446333459 E A' (1) + 6 5 -20.6751169402 -562.5985338996 A1 A' (1) + 7 151 -20.6724213187 -562.5251823096 A'' (2) + 8 6 -20.6724213187 -562.5251823095 A' (1) + 9 7 -20.6724209698 -562.5251728155 A' (1) + 10 8 -11.4010605297 -310.2386292416 A1 A' (1) + 11 9 -11.4008298601 -310.2323524014 A' (1) + 12 152 -11.4008264126 -310.2322585903 A'' (2) + 13 10 -11.4008264126 -310.2322585903 A' (1) + 14 11 -4.1255710374 -112.2624952413 A1 A' (1) + 15 12 -2.7145621681 -73.8669919193 A1 A' (1) + 16 153 -2.7026416321 -73.5426176431 E A'' (2) + 17 13 -2.7026416321 -73.5426176431 E A' (1) + 18 14 -1.5075228122 -41.0217812276 A1 A' (1) + 19 154 -1.5052720701 -40.9605354220 E A'' (2) + 20 15 -1.5052720701 -40.9605354220 E A' (1) + 21 16 -1.5052178893 -40.9590610875 A1 A' (1) + 22 17 -0.8443366863 -22.9755692903 A1 A' (1) + 23 155 -0.8100879464 -22.0436136964 E A'' (2) + 24 18 -0.8100879464 -22.0436136964 E A' (1) + 25 19 -0.8059667823 -21.9314711201 A1 A' (1) + 26 20 -0.7079722075 -19.2649031757 A1 A' (1) + 27 156 -0.6599504899 -17.9581658056 E A'' (2) + 28 21 -0.6599504899 -17.9581658056 E A' (1) + 29 22 -0.6443552205 -17.5337969513 E A' (1) + 30 157 -0.6443552205 -17.5337969513 E A'' (2) + 31 23 -0.6397037508 -17.4072240245 A1 A' (1) + 32 158 -0.6345478668 -17.2669252885 A2 A'' (2) + 33 159 -0.6332997674 -17.2329627775 E A'' (2) + 34 24 -0.6332997674 -17.2329627775 E A' (1) + 35 160 -0.6187607801 -16.8373368213 E A'' (2) + 36 25 -0.6187607801 -16.8373368213 E A' (1) + 37 26 -0.6028725781 -16.4049968632 A1 A' (1) + 38 161 -0.4963476070 -13.5063050329 E A'' (2) + 39 27 -0.4963476070 -13.5063050329 E A' (1) + 40 28 -0.3403114154 -9.2603444009 E A' (1) + 41 162 -0.3403114154 -9.2603444008 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084268431 0.2293060587 A1 A' (1) + 43 30 0.0270321923 0.7355833496 A1 A' (1) + 44 163 0.0307863560 0.8377393370 E A'' (2) + 45 31 0.0307863560 0.8377393370 E A' (1) + 46 32 0.0372441356 1.0134644545 A1 A' (1) + 47 33 0.0817349299 2.2241205155 E A' (1) + 48 164 0.0817349300 2.2241205178 E A'' (2) + 49 34 0.0818384700 2.2269379831 A1 A' (1) + 50 35 0.0859468744 2.3387333509 E A' (1) + 51 165 0.0859468744 2.3387333514 E A'' (2) + 52 36 0.0940470988 2.5591516623 A1 A' (1) + 53 37 0.1099445951 2.9917445298 E A' (1) + 54 166 0.1099445951 2.9917445299 E A'' (2) + 55 38 0.1175361947 3.1983224570 E A' (1) + 56 167 0.1175361947 3.1983224573 E A'' (2) + 57 39 0.1223898454 3.3303970074 A1 A' (1) + 58 168 0.1277295552 3.4756978990 A2 A'' (2) + 59 40 0.1374734710 3.7408433280 A1 A' (1) + 60 41 0.1407132272 3.8290015754 E A' (1) + 61 169 0.1407132273 3.8290015765 E A'' (2) + 62 42 0.1435011978 3.9048661110 E A' (1) + 63 170 0.1435011978 3.9048661114 E A'' (2) + 64 43 0.1447623927 3.9391849705 A1 A' (1) + 65 171 0.1524947580 4.1495933254 A2 A'' (2) + 66 44 0.1550688119 4.2196368944 E A' (1) + 67 172 0.1550688119 4.2196368945 E A'' (2) + 68 45 0.1740885518 4.7371903282 E A' (1) + 69 173 0.1740885518 4.7371903284 E A'' (2) + 70 46 0.1821574775 4.9567569589 E A' (1) + 71 174 0.1821574776 4.9567569620 E A'' (2) + 72 47 0.2090189488 5.6876947546 A1 A' (1) + 73 48 0.2322677951 6.3203280235 E A' (1) + 74 175 0.2322677952 6.3203280274 E A'' (2) + 75 49 0.2375357494 6.4636763476 A1 A' (1) + 76 50 0.2520004477 6.8572807988 A1 A' (1) + 77 51 0.2545420917 6.9264424496 E A' (1) + 78 176 0.2545420921 6.9264424592 E A'' (2) + 79 52 0.2716657869 7.3924018836 A1 A' (1) + 80 53 0.2999423076 8.1618451305 E A' (1) + 81 177 0.2999423077 8.1618451322 E A'' (2) + 82 54 0.3053990772 8.3103313799 A1 A' (1) + 83 55 0.3221588191 8.7663871410 E A' (1) + 84 178 0.3221588191 8.7663871412 E A'' (2) + 85 56 0.3289579648 8.9514013038 A1 A' (1) + 86 57 0.3414820829 9.2921998822 A1 A' (1) + 87 179 0.3563928635 9.6979428495 A2 A'' (2) + 88 180 0.3601852232 9.8011382048 E A'' (2) + 89 58 0.3601852233 9.8011382052 E A' (1) + 90 59 0.3796705002 10.3313595477 A1 A' (1) + 91 60 0.3797923507 10.3346752664 E A' (1) + 92 181 0.3797923507 10.3346752674 E A'' (2) + 93 61 0.3854052548 10.4874101527 E A' (1) + 94 182 0.3854052548 10.4874101531 E A'' (2) + 95 62 0.4176162831 11.3639167925 A1 A' (1) + 96 63 0.4530023366 12.3268202634 E A' (1) + 97 183 0.4530023367 12.3268202659 E A'' (2) + 98 64 0.4604338491 12.5290419969 A1 A' (1) + 99 65 0.4883826308 13.2895670134 E A' (1) + 100 184 0.4883826310 13.2895670182 E A'' (2) + 101 185 0.4955262767 13.4839555014 A2 A'' (2) + 102 66 0.5130236572 13.9600834291 A1 A' (1) + 103 67 0.5139634241 13.9856557857 E A' (1) + 104 186 0.5139634243 13.9856557918 E A'' (2) + 105 187 0.5523870528 15.0312158799 E A'' (2) + 106 68 0.5523870529 15.0312158805 E A' (1) + 107 69 0.6025728608 16.3968411412 E A' (1) + 108 188 0.6025728608 16.3968411419 E A'' (2) + 109 70 0.6089146061 16.5694088046 A1 A' (1) + 110 189 0.6134847247 16.6937680537 E A'' (2) + 111 71 0.6134847248 16.6937680567 E A' (1) + 112 72 0.6472935037 17.6137517024 A1 A' (1) + 113 73 0.6674316831 18.1617394212 E A' (1) + 114 190 0.6674316833 18.1617394264 E A'' (2) + 115 74 0.6765522433 18.4099224822 A1 A' (1) + 116 191 0.6798964805 18.5009238045 A2 A'' (2) + 117 75 0.7294550586 19.8494812719 E A' (1) + 118 192 0.7294550586 19.8494812724 E A'' (2) + 119 76 0.7407369547 20.1564772726 A1 A' (1) + 120 193 0.7490820841 20.3835597891 E A'' (2) + 121 77 0.7490820841 20.3835597895 E A' (1) + 122 78 0.8018876716 21.8204728765 A1 A' (1) + 123 194 0.8352123652 22.7272838907 E A'' (2) + 124 79 0.8352123656 22.7272839000 E A' (1) + 125 80 0.8933617408 24.3096088438 A1 A' (1) + 126 81 0.9068403551 24.6763805856 A1 A' (1) + 127 195 0.9130362589 24.8449796982 E A'' (2) + 128 82 0.9130362589 24.8449796989 E A' (1) + 129 83 0.9413611164 25.6157382561 E A' (1) + 130 196 0.9413611164 25.6157382561 E A'' (2) + 131 197 1.0098711547 27.4799911740 E A'' (2) + 132 84 1.0098711549 27.4799911795 E A' (1) + 133 85 1.0161892242 27.6519145874 A1 A' (1) + 134 198 1.0238267561 27.8597423941 A2 A'' (2) + 135 86 1.0454462114 28.4480376828 A1 A' (1) + 136 199 1.0779335382 29.3320627876 E A'' (2) + 137 87 1.0779335384 29.3320627935 E A' (1) + 138 200 1.1260594179 30.6416345504 A2 A'' (2) + 139 88 1.1306055028 30.7653398108 A1 A' (1) + 140 89 1.1621820382 31.6245810225 E A' (1) + 141 201 1.1621820382 31.6245810229 E A'' (2) + 142 90 1.1843553389 32.2279472093 A1 A' (1) + 143 91 1.1845937136 32.2344337129 E A' (1) + 144 202 1.1845937136 32.2344337129 E A'' (2) + 145 203 1.1952909736 32.5255209559 A2 A'' (2) + 146 204 1.2031113377 32.7383238819 E A'' (2) + 147 92 1.2031113379 32.7383238875 E A' (1) + 148 205 1.2496844862 34.0056436825 E A'' (2) + 149 93 1.2496844862 34.0056436827 E A' (1) + 150 94 1.2713559301 34.5953536506 A1 A' (1) + 151 206 1.2840939640 34.9419731764 E A'' (2) + 152 95 1.2840939641 34.9419731800 E A' (1) + 153 207 1.3172769500 35.8449281302 E A'' (2) + 154 96 1.3172769500 35.8449281302 E A' (1) + 155 97 1.3480563345 36.6824777626 E A' (1) + 156 208 1.3480563345 36.6824777631 E A'' (2) + 157 98 1.3483274786 36.6898559683 A1 A' (1) + 158 99 1.4230479363 38.7231029917 A1 A' (1) + 159 209 1.4302389484 38.9187803795 E A'' (2) + 160 100 1.4302389488 38.9187803907 E A' (1) + 161 210 1.4474564276 39.3872918070 E A'' (2) + 162 101 1.4474564276 39.3872918072 E A' (1) + 163 102 1.4754302190 40.1484973697 A1 A' (1) + 164 103 1.4850929293 40.4114330851 A1 A' (1) + 165 211 1.5255004421 41.5109774077 E A'' (2) + 166 104 1.5255004422 41.5109774086 E A' (1) + 167 212 1.5559925702 42.3407103957 A2 A'' (2) + 168 213 1.5756048328 42.8743871932 E A'' (2) + 169 105 1.5756048340 42.8743872241 E A' (1) + 170 106 1.6412159139 44.6597554760 A1 A' (1) + 171 214 1.6536366722 44.9977414912 A2 A'' (2) + 172 107 1.6621669918 45.2298632891 A1 A' (1) + 173 215 1.6623486121 45.2348054289 E A'' (2) + 174 108 1.6623486122 45.2348054309 E A' (1) + 175 216 1.7084921690 46.4904354473 E A'' (2) + 176 109 1.7084921693 46.4904354546 E A' (1) + 177 217 1.7271738537 46.9987899320 E A'' (2) + 178 110 1.7271738539 46.9987899356 E A' (1) + 179 111 1.7679506855 48.1083839364 E A' (1) + 180 218 1.7679506855 48.1083839365 E A'' (2) + 181 219 1.8470654563 50.2612062962 E A'' (2) + 182 112 1.8470654569 50.2612063139 E A' (1) + 183 220 1.8608307007 50.6357776386 E A'' (2) + 184 113 1.8608307010 50.6357776486 E A' (1) + 185 114 1.8760319415 51.0494244297 A1 A' (1) + 186 221 1.8760577247 51.0501260273 A2 A'' (2) + 187 115 1.9130143680 52.0557674161 A1 A' (1) + 188 222 1.9430582090 52.8733018942 E A'' (2) + 189 116 1.9430582090 52.8733018943 E A' (1) + 190 223 1.9537261760 53.1635920340 E A'' (2) + 191 117 1.9537261762 53.1635920396 E A' (1) + 192 224 2.1004866517 57.1571476049 E A'' (2) + 193 118 2.1004866532 57.1571476467 E A' (1) + 194 119 2.1262922508 57.8593536581 A1 A' (1) + 195 120 2.1863198082 59.4927865359 A1 A' (1) + 196 225 2.2285447355 60.6417852207 E A'' (2) + 197 121 2.2285447356 60.6417852236 E A' (1) + 198 122 2.2852489376 62.1847850053 A1 A' (1) + 199 226 2.3612342813 64.2524513261 E A'' (2) + 200 123 2.3612342813 64.2524513263 E A' (1) + 201 124 2.4775754998 67.4182568282 A1 A' (1) + 202 227 2.6210811111 71.3232430363 A2 A'' (2) + 203 228 2.6849134271 73.0602086609 E A'' (2) + 204 125 2.6849134276 73.0602086750 E A' (1) + 205 229 2.7738854990 75.4812618209 E A'' (2) + 206 126 2.7738854991 75.4812618225 E A' (1) + 207 127 2.8631863872 77.9112625271 A1 A' (1) + 208 128 3.0019605304 81.6874989457 A1 A' (1) + 209 129 3.0862085506 83.9800041222 E A' (1) + 210 230 3.0862085506 83.9800041233 E A'' (2) + 211 130 3.1291793294 85.1492984600 A1 A' (1) + 212 131 3.2071348363 87.2705756472 A1 A' (1) + 213 231 3.5929061877 97.7679477948 A2 A'' (2) + 214 232 3.6012012861 97.9936688964 E A'' (2) + 215 132 3.6012012861 97.9936688969 E A' (1) + 216 233 3.6365328492 98.9550896058 E A'' (2) + 217 133 3.6365328492 98.9550896065 E A' (1) + 218 134 3.6384120374 99.0062249177 A1 A' (1) + 219 234 3.6488622960 99.2905909103 E A'' (2) + 220 135 3.6488622961 99.2905909124 E A' (1) + 221 235 3.6611183967 99.6240963664 E A'' (2) + 222 136 3.6611183967 99.6240963665 E A' (1) + 223 137 3.6725512136 99.9351991281 A1 A' (1) + 224 138 3.7504214543 102.0541561054 A1 A' (1) + 225 236 3.7584897643 102.2737059820 E A'' (2) + 226 139 3.7584897643 102.2737059820 E A' (1) + 227 237 3.7759860082 102.7498029825 E A'' (2) + 228 140 3.7759860083 102.7498029840 E A' (1) + 229 238 3.8031341242 103.4885407765 E A'' (2) + 230 141 3.8031341242 103.4885407765 E A' (1) + 231 239 3.8309605781 104.2457370810 A2 A'' (2) + 232 142 4.0787848261 110.9893777092 A1 A' (1) + 233 143 4.1293171135 112.3644311565 E A' (1) + 234 240 4.1293171135 112.3644311566 E A'' (2) + 235 144 4.1691230782 113.4476065218 A1 A' (1) + 236 145 4.2245741782 114.9565076644 A1 A' (1) + 237 241 4.2694365962 116.1772761212 E A'' (2) + 238 146 4.2694365962 116.1772761216 E A' (1) + 239 242 4.5109015323 122.7478710761 E A'' (2) + 240 147 4.5109015324 122.7478710778 E A' (1) + 241 148 4.6372842939 126.1869208568 A1 A' (1) + 242 243 4.6724774755 127.1445760138 A2 A'' (2) + 243 149 4.8349727041 131.5662959788 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 14.27/ 3.98 seconds. +--executable xvscf finished with status 0 in 4.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337427 AO integrals were read. + 72410080 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48064992 AO integrals were read. + 49893148 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94271101 AO integrals were read. + 98084246 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3628040 1 123 1.7271739 1 + 2 -31.9334445 1 124 1.7679507 1 + 3 -27.4192791 1 125 1.8470655 1 + 4 -27.4092876 1 126 1.8608307 1 + 5 -20.6751169 1 127 1.8760319 1 + 6 -20.6724213 1 128 1.9130144 1 + 7 -20.6724210 1 129 1.9430582 1 + 8 -11.4010605 1 130 1.9537262 1 + 9 -11.4008299 1 131 2.1004867 1 + 10 -11.4008264 1 132 2.1262923 1 + 11 -4.1255710 1 133 2.1863198 1 + 12 -2.7145622 1 134 2.2285447 1 + 13 -2.7026416 1 135 2.2852489 1 + 14 -1.5075228 1 136 2.3612343 1 + 15 -1.5052721 1 137 2.4775755 1 + 16 -1.5052179 1 138 2.6849134 1 + 17 -0.8443367 1 139 2.7738855 1 + 18 -0.8100879 1 140 2.8631864 1 + 19 -0.8059668 1 141 3.0019605 1 + 20 -0.7079722 1 142 3.0862086 1 + 21 -0.6599505 1 143 3.1291793 1 + 22 -0.6443552 1 144 3.2071348 1 + 23 -0.6397038 1 145 3.6012013 1 + 24 -0.6332998 1 146 3.6365328 1 + 25 -0.6187608 1 147 3.6384120 1 + 26 -0.6028726 1 148 3.6488623 1 + 27 -0.4963476 1 149 3.6611184 1 + 28 -0.3403114 1 150 3.6725512 1 + 29 -27.4092876 2 151 3.7504215 1 + 30 -20.6724213 2 152 3.7584898 1 + 31 -11.4008264 2 153 3.7759860 1 + 32 -2.7026416 2 154 3.8031341 1 + 33 -1.5052721 2 155 4.0787848 1 + 34 -0.8100879 2 156 4.1293171 1 + 35 -0.6599505 2 157 4.1691231 1 + 36 -0.6443552 2 158 4.2245742 1 + 37 -0.6345479 2 159 4.2694366 1 + 38 -0.6332998 2 160 4.5109015 1 + 39 -0.6187608 2 161 4.6372843 1 + 40 -0.4963476 2 162 4.8349727 1 + 41 -0.3403114 2 163 0.0307864 2 + 42 0.0084268 1 164 0.0817349 2 + 43 0.0270322 1 165 0.0859469 2 + 44 0.0307864 1 166 0.1099446 2 + 45 0.0372441 1 167 0.1175362 2 + 46 0.0817349 1 168 0.1277296 2 + 47 0.0818385 1 169 0.1407132 2 + 48 0.0859469 1 170 0.1435012 2 + 49 0.0940471 1 171 0.1524948 2 + 50 0.1099446 1 172 0.1550688 2 + 51 0.1175362 1 173 0.1740886 2 + 52 0.1223898 1 174 0.1821575 2 + 53 0.1374735 1 175 0.2322678 2 + 54 0.1407132 1 176 0.2545421 2 + 55 0.1435012 1 177 0.2999423 2 + 56 0.1447624 1 178 0.3221588 2 + 57 0.1550688 1 179 0.3563929 2 + 58 0.1740886 1 180 0.3601852 2 + 59 0.1821575 1 181 0.3797924 2 + 60 0.2090189 1 182 0.3854053 2 + 61 0.2322678 1 183 0.4530023 2 + 62 0.2375357 1 184 0.4883826 2 + 63 0.2520004 1 185 0.4955263 2 + 64 0.2545421 1 186 0.5139634 2 + 65 0.2716658 1 187 0.5523871 2 + 66 0.2999423 1 188 0.6025729 2 + 67 0.3053991 1 189 0.6134847 2 + 68 0.3221588 1 190 0.6674317 2 + 69 0.3289580 1 191 0.6798965 2 + 70 0.3414821 1 192 0.7294551 2 + 71 0.3601852 1 193 0.7490821 2 + 72 0.3796705 1 194 0.8352124 2 + 73 0.3797924 1 195 0.9130363 2 + 74 0.3854053 1 196 0.9413611 2 + 75 0.4176163 1 197 1.0098712 2 + 76 0.4530023 1 198 1.0238268 2 + 77 0.4604338 1 199 1.0779335 2 + 78 0.4883826 1 200 1.1260594 2 + 79 0.5130237 1 201 1.1621820 2 + 80 0.5139634 1 202 1.1845937 2 + 81 0.5523871 1 203 1.1952910 2 + 82 0.6025729 1 204 1.2031113 2 + 83 0.6089146 1 205 1.2496845 2 + 84 0.6134847 1 206 1.2840940 2 + 85 0.6472935 1 207 1.3172769 2 + 86 0.6674317 1 208 1.3480563 2 + 87 0.6765522 1 209 1.4302389 2 + 88 0.7294551 1 210 1.4474564 2 + 89 0.7407370 1 211 1.5255004 2 + 90 0.7490821 1 212 1.5559926 2 + 91 0.8018877 1 213 1.5756048 2 + 92 0.8352124 1 214 1.6536367 2 + 93 0.8933617 1 215 1.6623486 2 + 94 0.9068404 1 216 1.7084922 2 + 95 0.9130363 1 217 1.7271739 2 + 96 0.9413611 1 218 1.7679507 2 + 97 1.0098712 1 219 1.8470655 2 + 98 1.0161892 1 220 1.8608307 2 + 99 1.0454462 1 221 1.8760577 2 + 100 1.0779335 1 222 1.9430582 2 + 101 1.1306055 1 223 1.9537262 2 + 102 1.1621820 1 224 2.1004867 2 + 103 1.1843553 1 225 2.2285447 2 + 104 1.1845937 1 226 2.3612343 2 + 105 1.2031113 1 227 2.6210811 2 + 106 1.2496845 1 228 2.6849134 2 + 107 1.2713559 1 229 2.7738855 2 + 108 1.2840940 1 230 3.0862086 2 + 109 1.3172769 1 231 3.5929062 2 + 110 1.3480563 1 232 3.6012013 2 + 111 1.3483275 1 233 3.6365328 2 + 112 1.4230479 1 234 3.6488623 2 + 113 1.4302389 1 235 3.6611184 2 + 114 1.4474564 1 236 3.7584898 2 + 115 1.4754302 1 237 3.7759860 2 + 116 1.4850929 1 238 3.8031341 2 + 117 1.5255004 1 239 3.8309606 2 + 118 1.5756048 1 240 4.1293171 2 + 119 1.6412159 1 241 4.2694366 2 + 120 1.6621670 1 242 4.5109015 2 + 121 1.6623486 1 243 4.6724775 2 + 122 1.7084922 1 +------------------------------------------------------------------------ + -261.36280401989882 -31.933444461911641 -27.419279095110589 -27.409287590498298 -20.675116940197945 -20.672421318702114 -20.672420969804218 -11.401060529747900 -11.400829860102615 -11.400826412606557 -4.1255710373527510 -2.7145621680989613 -2.7026416320714812 -1.5075228122196560 -1.5052720701427562 -1.5052178893446093 -0.84433668632526970 -0.81008794637054382 -0.80596678227205099 -0.70797220753255863 -0.65995048989793936 -0.64435522051929328 -0.63970375076593144 -0.63329976738634197 -0.61876078014245106 -0.60287257806994965 -0.49634760696822045 -0.34031141543816856 -27.409287590498856 -20.672421318703023 -11.400826412607294 -2.7026416320715505 -1.5052720701433611 -0.81008794637078729 -0.65995048989825755 -0.64435522051896699 -0.63454786677731745 -0.63329976738675975 -0.61876078014276348 -0.49634760696823599 -0.34031141543555232 8.4268431086739464E-003 2.7032192329996100E-002 3.0786356014429174E-002 3.7244135646487618E-002 8.1734929929590236E-002 8.1838469966387009E-002 8.5946874383543925E-002 9.4047098769550849E-002 0.10994459509330110 0.11753619468600095 0.12238984539972311 0.13747347104636992 0.14071322722265639 0.14350119777587186 0.14476239273097474 0.15506881191369495 0.17408855178655289 0.18215747747988503 0.20901894883336417 0.23226779508333370 0.23753574938211602 0.25200044768029944 0.25454209173355435 0.27166578688373522 0.29994230761836532 0.30539907720746828 0.32215881905413385 0.32895796484067158 0.34148208290540183 0.36018522326136099 0.37967050024053217 0.37979235066636741 0.38540525480001697 0.41761628306250820 0.45300233663965939 0.46043384905301243 0.48838263083033273 0.51302365719154930 0.51396342405943596 0.55238705285721046 0.60257286078376060 0.60891460610606130 0.61348472480510219 0.64729350373385286 0.66743168306710410 0.67655224328818031 0.72945505857286752 0.74073695468754541 0.74908208413485222 0.80188767163046359 0.83521236557178058 0.89336174080149733 0.90684035511557992 0.91303625889488405 0.94136111639687425 1.0098711548606512 1.0161892242288704 1.0454462114113132 1.0779335384126976 1.1306055027994124 1.1621820382166423 1.1843553389241295 1.1845937135578843 1.2031113378625917 1.2496844861878758 1.2713559300564674 1.2840939641453306 1.3172769499911376 1.3480563344881564 1.3483274785775821 1.4230479363181374 1.4302389488459226 1.4474564276366972 1.4754302190201838 1.4850929293491237 1.5255004421624285 1.5756048339735189 1.6412159139254743 1.6621669918156825 1.6623486121952020 1.7084921692968276 1.7271738538516741 1.7679506855349367 1.8470654569493152 1.8608307010444090 1.8760319414588973 1.9130143679523552 1.9430582090248272 1.9537261762165241 2.1004866531948112 2.1262922508414159 2.1863198081972550 2.2285447355694323 2.2852489375951772 2.3612342813242955 2.4775754998265116 2.6849134276291093 2.7738854990546562 2.8631863871759244 3.0019605304470240 3.0862085505811976 3.1291793294125418 3.2071348363424801 3.6012012861079468 3.6365328492082503 3.6384120374294411 3.6488622960788550 3.6611183967420380 3.6725512135535960 3.7504214543307937 3.7584897643258897 3.7759860082679193 3.8031341242482357 4.0787848261041937 4.1293171135324149 4.1691230781690614 4.2245741781875212 4.2694365962159235 4.5109015324019568 4.6372842939270651 4.8349727040637633 3.0786356013285207E-002 8.1734930014224688E-002 8.5946874401004028E-002 0.10994459509380494 0.11753619469916392 0.12772955523385460 0.14071322726279289 0.14350119778951007 0.15249475796244108 0.15506881191852415 0.17408855179235230 0.18215747759422729 0.23226779522828042 0.25454209208597950 0.29994230767961583 0.32215881906310828 0.35639286349238913 0.36018522324843105 0.37979235070582051 0.38540525481172289 0.45300233673228740 0.48838263100532897 0.49552627674772259 0.51396342428556552 0.55238705283715994 0.60257286080894124 0.61348472469537008 0.66743168325686120 0.67989648054970098 0.72945505859066817 0.74908208412018773 0.83521236522963149 0.91303625886988593 0.94136111639698727 1.0098711546586929 1.0238267560507692 1.0779335381983137 1.1260594178541508 1.1621820382326433 1.1845937135599616 1.1952909735539532 1.2031113376596791 1.2496844861812431 1.2840939640127063 1.3172769499908703 1.3480563345086467 1.4302389484359186 1.4474564276298301 1.5255004421320473 1.5559925702170738 1.5756048328365166 1.6536366721885052 1.6623486121220472 1.7084921690283879 1.7271738537192314 1.7679506855391900 1.8470654562971287 1.8608307006767419 1.8760577247002250 1.9430582090212447 1.9537261760101474 2.1004866516591374 2.2285447354603773 2.3612342813155824 2.6210811110891084 2.6849134271099784 2.7738854989970538 3.0862085506208219 3.5929061877386705 3.6012012860917886 3.6365328491841207 3.6488622960012256 3.6611183967350680 3.7584897643223809 3.7759860082126071 3.8031341242462910 3.8309605781024532 4.1293171135357989 4.2694365962004444 4.5109015323375239 4.6724774755056302 + @CHECKOUT-I, Total execution time (CPU/WALL): 919.56/ 191.28 seconds. +--executable xvtran finished with status 0 in 191.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306291 + PPPH 85170473 + PPHH 17238000 + PHPH 8883306 + PHHH 3600415 + HHHH 188989 + + TOTAL 220387474 + @CHECKOUT-I, Total execution time (CPU/WALL): 27.00/ 23.77 seconds. +--executable xintprc finished with status 0 in 23.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.62/ 6.65 seconds. +--executable xfillfc finished with status 0 in 6.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96259 1.96259 1.96258 + 1.96126 1.95089 1.93934 1.93934 1.93846 1.93846 1.93635 1.93555 + 1.93555 1.93114 1.92989 1.92989 1.91393 1.90342 1.90342 1.87244 + 1.87244 0.12266 0.12266 0.10357 0.10357 0.08821 0.08009 0.07080 + 0.06826 0.06826 0.02826 0.02671 0.02671 0.02440 0.02380 0.02380 + 0.02135 0.01809 0.01809 0.01308 0.01300 0.01300 0.01255 0.01240 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00894 + 0.00876 0.00876 0.00843 0.00834 0.00834 0.00769 0.00769 0.00765 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00518 0.00518 0.00472 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00319 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00232 0.00232 + 0.00210 0.00210 0.00209 0.00205 0.00205 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00103 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00074 0.00074 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 979.86/ 137.55 seconds. +--executable xdens finished with status 0 in 137.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.06/ 41.77 seconds. +--executable xanti finished with status 0 in 41.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1105.09/ 36.58 seconds. +--executable xbcktrn finished with status 0 in 36.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3451810960 + FE#1 y -0.0000000000 + C #2 x 1.3531953356 + C #2 y -0.0000000000 + C #3 x 0.1149535603 + C #3 y 1.4858254354 + C #3 z -2.5735251453 + C #4 x 0.0574767801 + C #4 y -1.4858254353 + O #5 x -1.7039258606 + O #5 y -0.0000000000 + O #6 x -0.1112539409 + O #6 y -1.7178727022 + O #6 z 2.9754428012 + O #7 x -0.0556269704 + O #7 y 1.7178727021 + + + FE#1 0.3451810960 -0.0000000000 0.0000000000 + C #2 1.3531953356 -0.0000000000 0.0000000000 + C #3 1 0.0574767801 0.7429127177 -1.2867625726 + C #3 2 0.0574767801 0.7429127177 1.2867625726 + C #4 0.0574767801 -1.4858254353 0.0000000000 + O #5 -1.7039258606 -0.0000000000 0.0000000000 + O #6 1 -0.0556269705 -0.8589363511 1.4877214006 + O #6 2 -0.0556269705 -0.8589363511 -1.4877214006 + O #7 -0.0556269704 1.7178727021 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.6497366748 + FE#1 y -0.0000000020 + C #2 x 0.2376738798 + C #2 y 0.0000000023 + C #3 x -9.7676579993 + C #3 y -0.8958343725 + C #3 z 1.5516306459 + C #4 x -4.8838289963 + C #4 y 0.8958343690 + O #5 x 58.3022460048 + O #5 y -0.0000000001 + O #6 x -2.8257974755 + O #6 y 55.3280565642 + O #6 z -95.8310050560 + O #7 x -1.4128987387 + O #7 y -55.3280565609 + + + FE#1 -39.6497366748 -0.0000000020 0.0000000000 + C #2 0.2376738798 0.0000000023 0.0000000000 + C #3 1 -4.8838289997 -0.4479171863 0.7758153230 + C #3 2 -4.8838289997 -0.4479171863 -0.7758153230 + C #4 -4.8838289963 0.8958343690 0.0000000000 + O #5 58.3022460048 -0.0000000001 0.0000000000 + O #6 1 -1.4128987377 27.6640282821 -47.9155025280 + O #6 2 -1.4128987377 27.6640282821 47.9155025280 + O #7 -1.4128987387 -55.3280565609 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1342414721 + FE#1 y 0.0000000001 + C #2 x 1.0384398350 + C #2 y -0.0000000000 + C #3 x -0.0082784479 + C #3 y 1.0029247427 + C #3 z -1.7371166107 + C #4 x -0.0041392241 + C #4 y -1.0029247426 + O #5 x -0.8066980498 + O #5 y -0.0000000000 + O #6 x -0.0567217607 + O #6 y -0.8009807454 + O #6 z 1.3873393471 + O #7 x -0.0283608803 + O #7 y 0.8009807452 + + + FE#1 -0.1342414721 0.0000000001 0.0000000000 + C #2 1.0384398350 -0.0000000000 0.0000000000 + C #3 1 -0.0041392240 0.5014623714 -0.8685583054 + C #3 2 -0.0041392240 0.5014623714 0.8685583054 + C #4 -0.0041392241 -1.0029247426 0.0000000000 + O #5 -0.8066980498 -0.0000000000 0.0000000000 + O #6 1 -0.0283608804 -0.4004903727 0.6936696735 + O #6 2 -0.0283608804 -0.4004903727 -0.6936696735 + O #7 -0.0283608803 0.8009807452 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.01739190 -5.12769964 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.02 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.3730837318 + FE#1 y 0.0000000019 + C #2 x 6.4604363773 + C #2 y -0.0000000023 + C #3 x 4.4423054193 + C #3 y 5.8686671669 + C #3 z -10.1648297033 + C #4 x 2.2211527064 + C #4 y -5.8686671637 + O #5 x -34.0873104853 + O #5 y 0.0000000001 + O #6 x 1.0602214997 + O #6 y -32.1541124973 + O #6 z 55.6925565201 + O #7 x 0.5301107508 + O #7 y 32.1541124943 + + + FE#1 19.3730837318 0.0000000019 0.0000000000 + C #2 6.4604363773 -0.0000000023 0.0000000000 + C #3 1 2.2211527097 2.9343335835 -5.0824148516 + C #3 2 2.2211527097 2.9343335835 5.0824148516 + C #4 2.2211527064 -5.8686671637 0.0000000000 + O #5 -34.0873104853 0.0000000001 0.0000000000 + O #6 1 0.5301107499 -16.0770562486 27.8462782600 + O #6 2 0.5301107499 -16.0770562486 -27.8462782600 + O #7 0.5301107508 32.1541124943 0.0000000000 + + + Evaluation of 2e integral derivatives required 2080.60 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0000027127 + FE#1 y -0.0000000000 + C #2 x 0.0000416626 + C #2 y 0.0000000000 + C #3 x -0.0000035628 + C #3 y -0.0000070820 + C #3 z 0.0000122664 + C #4 x -0.0000017814 + C #4 y 0.0000070820 + O #5 x -0.0000404359 + O #5 y -0.0000000000 + O #6 x 0.0000009366 + O #6 y 0.0000114757 + O #6 z -0.0000198765 + O #7 x 0.0000004683 + O #7 y -0.0000114757 + + + FE#1 0.0000027127 -0.0000000000 0.0000000000 + C #2 0.0000416626 0.0000000000 0.0000000000 + C #3 1 -0.0000017814 -0.0000035410 0.0000061332 + C #3 2 -0.0000017814 -0.0000035410 -0.0000061332 + C #4 -0.0000017814 0.0000070820 0.0000000000 + O #5 -0.0000404359 -0.0000000000 0.0000000000 + O #6 1 0.0000004683 0.0000057379 -0.0000099382 + O #6 2 0.0000004683 0.0000057379 0.0000099382 + O #7 0.0000004683 -0.0000114757 0.0000000000 + + + Molecular gradient norm 0.656E-04 + + Total dipole moment + ------------------- + + au Debye + + x -0.54896837 -1.39533865 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2083.59/ 177.94 seconds. +--executable xvdint finished with status 0 in 178.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 11. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000002712670746 -0.000000000001176 0.000000000000000 + 0.000041662620562 0.000000000000138 0.000000000000000 + -0.000001781416014 -0.000003540995781 0.000006133183989 + -0.000001781416014 -0.000003540995781 -0.000006133183989 + -0.000001781416386 0.000007081991613 0.000000000000000 + -0.000040435887634 -0.000000000000029 0.000000000000000 + 0.000000468281549 0.000005737851216 -0.000009938248682 + 0.000000468281549 0.000005737851216 0.000009938248682 + 0.000000468281713 -0.000011475701031 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .16892E-05. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.320801719713097 0.000041662620554 + [rFeCE] 3.481985150026595 -0.000007040050962 + [aCAxC] 1.593332003667119 0.000005067718890 + [rFeCE] 3.481985150026595 -0.000007040050962 + [aCAxC] 1.593332003667119 0.000005067718890 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.481985150026595 -0.000007040050962 + [aCAxC] 1.593332003667119 0.000005067718890 + [dnC ] -2.094395102393196 0.000000000001823 + [rFeOA] 5.519596490242098 -0.000040435887642 + [aCAxC] 1.593332003667119 0.000005067718890 + [d0 ] 0.000000000000000 -0.000000000000061 + [rFeOE] 5.673600954900635 0.000011474763045 + [aCAxO] 1.572753028537969 -0.000002784235756 + [d0 ] 0.000000000000000 -0.000000000000061 + [rFeOE] 5.673600954900635 0.000011474763045 + [aCAxO] 1.572753028537969 -0.000002784235756 + [d0 ] 0.000000000000000 -0.000000000000061 + [rFeOE] 5.673600954900635 0.000011474763045 + [aCAxO] 1.572753028537969 -0.000002784235756 + [d0 ] -0.000000000000000 -0.000000000000061 + 10 -1 0 **** + Hessian from cycle 10 read. + BFGS update using last two gradients and previous step. + Optimization cycle 11. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.407261 -0.054498 0.081881 -1.167765 0.046124 + rFeCE -0.054498 1.216117 -0.241328 0.030161 -1.058737 + aCAxC 0.081881 -0.241328 0.959036 -0.046263 0.205767 + rFeOA -1.167765 0.030161 -0.046263 1.167412 -0.032050 + rFeOE 0.046124 -1.058737 0.205767 -0.032050 1.085545 + aCAxO -0.050974 0.231821 -0.648405 0.022990 -0.213578 + + aCAxO + rFeCA -0.050974 + rFeCE 0.231821 + aCAxC -0.648405 + rFeOA 0.022990 + rFeOE -0.213578 + aCAxO 0.556712 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.045900 0.107180 0.660414 0.027228 0.460083 + rFeCE 0.243994 0.631720 -0.116785 -0.288389 0.527856 + aCAxC 0.539553 -0.224383 -0.020428 -0.747403 -0.217110 + rFeOA 0.058349 0.115271 0.730220 -0.046385 -0.426665 + rFeOE 0.302290 0.648719 -0.128541 0.286992 -0.494224 + aCAxO 0.743276 -0.323993 0.007336 0.522458 0.190407 + + 6 + rFeCA 0.581242 + rFeCE -0.407379 + aCAxC 0.228843 + rFeOA -0.515648 + rFeOE 0.380316 + aCAxO -0.182479 + The eigenvalues of the Hessian matrix: + 0.07392 0.09197 0.11362 1.23431 2.31840 2.55986 + Gradients along Hessian eigenvectors: + 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00006 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00005. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000416626 -0.0000028157 1.7572925834 1.7572897676 + rFeCE -0.0000070401 -0.0000126353 1.8425871810 1.8425745457 + aCAxC 0.0000050677 -0.0007256975 91.2911991732 91.2904734757 + rFeOA -0.0000404359 0.0000149889 2.9208446616 2.9208596505 + rFeOE 0.0000114748 -0.0000177850 3.0023403143 3.0023225293 + aCAxO -0.0000027842 -0.0009133172 90.1121107516 90.1111974345 +-------------------------------------------------------------------------- + Minimum force: 0.000002784 / RMS force: 0.000024446 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303910478 0.0396689874 0.0396689874 + Rotational constants (in MHz): + 911.1008193788 1189.2464897005 1189.2464897005 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.74314020 0.00000000 -0.00000000 + C 6 2.57765619 0.00000000 -0.00000000 + C 6 -0.82155783 1.74053907 -3.01470210 + C 6 -0.82155783 -3.48107813 0.00000000 + C 6 -0.82155783 1.74053907 3.01470210 + O 8 4.77648461 0.00000000 -0.00000000 + O 8 -0.75415124 2.83677833 -4.91344420 + O 8 -0.75415124 -5.67355666 0.00000000 + O 8 -0.75415124 2.83677833 4.91344420 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75729 0.00000 + C [ 3] 1.84257 2.57468 0.00000 + C [ 4] 1.84257 2.57468 3.19062 0.00000 + C [ 5] 1.84257 2.57468 3.19062 3.19062 0.00000 + O [ 6] 2.92086 1.16357 3.48840 3.48840 3.48840 + O [ 7] 3.00232 3.48174 1.16076 4.23546 4.23546 + O [ 8] 3.00232 3.48174 4.23546 1.16076 4.23546 + O [ 9] 3.00232 3.48174 4.23546 4.23546 1.16076 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19278 0.00000 + O [ 8] 4.19278 5.20017 0.00000 + O [ 9] 4.19278 5.20017 5.20017 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303910478 0.0396689874 0.0396689874 + Rotational constants (in MHz): + 911.1008193788 1189.2464897005 1189.2464897005 + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.35/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.743140204086500 0.000000000000000 -0.000000000000001 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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1 3 1 1 1 + +Running with 32 threads/proc + +O #6 -0.754151237401899 2.836778330599475 -4.913444198408715 + 10 4 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 7.8960000000000002E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 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INTEGRALS 211673101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1325.76/ 59.13 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1326.98/ 59.30 seconds. +--executable xvmol finished with status 0 in 59.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.29/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 9) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.243537190757024 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 1 -1713.243551680797509 0.4443344375D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 2 -1713.243558925949173 0.2158118301D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 3 -1713.243562548617547 0.1225699820D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 4 -1713.243564359948095 0.1569997119D-04 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 5 -1713.243565265620646 0.4989142006D-05 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 6 -1713.243565718474883 0.3343612958D-05 + current occupation vector + 28 13 + 28 13 + applying damping factor of 0.50000000000000000 + 7 -1713.243565944921784 0.2070317945D-05 + current occupation vector + 28 13 + 28 13 + 8 -1713.243566171329121 0.1214873290D-05 + current occupation vector + 28 13 + 28 13 + 9 -1713.243566171340490 0.3418731233D-06 + current occupation vector + 28 13 + 28 13 + 10 -1713.243566171357315 0.3331727559D-06 + current occupation vector + 28 13 + 28 13 + 11 -1713.243566171345492 0.2680151299D-06 + current occupation vector + 28 13 + 28 13 + 12 -1713.243566171330940 0.2018611382D-06 + current occupation vector + 28 13 + 28 13 + 13 -1713.243566171345947 0.5766080452D-07 + current occupation vector + 28 13 + 28 13 + 14 -1713.243566171345492 0.2350989137D-07 + current occupation vector + 28 13 + 28 13 + 15 -1713.243566171345492 0.1491236512D-07 + current occupation vector + 28 13 + 28 13 + 16 -1713.243566171355496 0.7603936591D-08 + current occupation vector + 28 13 + 28 13 + 17 -1713.243566171335033 0.4541085508D-08 + current occupation vector + 28 13 + 28 13 + 18 -1713.243566171347766 0.5302466466D-08 + current occupation vector + 28 13 + 28 13 + 19 -1713.243566171322300 0.1193625176D-07 + current occupation vector + 28 13 + 28 13 + 20 -1713.243566171370958 0.4279054444D-08 + current occupation vector + 28 13 + 28 13 + 21 -1713.243566171346401 0.2825750300D-08 + current occupation vector + 28 13 + 28 13 + 22 -1713.243566171342309 0.1705407593D-08 + current occupation vector + 28 13 + 28 13 + 23 -1713.243566171355042 0.1505510161D-08 + current occupation vector + 28 13 + 28 13 + 24 -1713.243566171371867 0.1740165789D-08 + current occupation vector + 28 13 + 28 13 + 25 -1713.243566171346401 0.1338100075D-08 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000043 + E(SCF)= -1713.243566171362318 0.5977558448D-09 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3628067689 -7112.0435414888 A1 A' (1) + 2 2 -31.9334480079 -868.9532970268 A1 A' (1) + 3 3 -27.4192824624 -746.1166076376 A1 A' (1) + 4 150 -27.4092910742 -745.8447281418 E A'' (2) + 5 4 -27.4092910742 -745.8447281418 E A' (1) + 6 5 -20.6751150911 -562.5984835817 A1 A' (1) + 7 151 -20.6724212359 -562.5251800570 A'' (2) + 8 6 -20.6724212359 -562.5251800570 A' (1) + 9 7 -20.6724208869 -562.5251705608 A' (1) + 10 8 -11.4010656890 -310.2387696311 A1 A' (1) + 11 9 -11.4008284959 -310.2323152793 A' (1) + 12 152 -11.4008250458 -310.2322213980 A'' (2) + 13 10 -11.4008250458 -310.2322213980 A' (1) + 14 11 -4.1255746426 -112.2625933456 A1 A' (1) + 15 12 -2.7145654960 -73.8670824755 A1 A' (1) + 16 13 -2.7026453785 -73.5427195876 E A' (1) + 17 153 -2.7026453785 -73.5427195876 E A'' (2) + 18 14 -1.5075105618 -41.0214478756 A1 A' (1) + 19 154 -1.5052756458 -40.9606327207 E A'' (2) + 20 15 -1.5052756458 -40.9606327207 E A' (1) + 21 16 -1.5052195460 -40.9591061671 A1 A' (1) + 22 17 -0.8443390932 -22.9756347845 A1 A' (1) + 23 155 -0.8100886225 -22.0436320951 E A'' (2) + 24 18 -0.8100886225 -22.0436320951 E A' (1) + 25 19 -0.8059653578 -21.9314323581 A1 A' (1) + 26 20 -0.7079727489 -19.2649179075 A1 A' (1) + 27 156 -0.6599486764 -17.9581164580 E A'' (2) + 28 21 -0.6599486764 -17.9581164580 E A' (1) + 29 22 -0.6443578757 -17.5338692020 E A' (1) + 30 157 -0.6443578757 -17.5338692020 E A'' (2) + 31 23 -0.6397061053 -17.4072880938 A1 A' (1) + 32 158 -0.6345501365 -17.2669870500 A2 A'' (2) + 33 24 -0.6333017470 -17.2330166458 E A' (1) + 34 159 -0.6333017470 -17.2330166458 E A'' (2) + 35 160 -0.6187576298 -16.8372510969 E A'' (2) + 36 25 -0.6187576298 -16.8372510969 E A' (1) + 37 26 -0.6028724053 -16.4049921613 A1 A' (1) + 38 161 -0.4963492068 -13.5063485667 E A'' (2) + 39 27 -0.4963492068 -13.5063485667 E A' (1) + 40 28 -0.3403142031 -9.2604202577 E A' (1) + 41 162 -0.3403142031 -9.2604202577 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084262289 0.2292893442 A1 A' (1) + 43 30 0.0270326913 0.7355969269 A1 A' (1) + 44 163 0.0307862117 0.8377354101 E A'' (2) + 45 31 0.0307862117 0.8377354101 E A' (1) + 46 32 0.0372441291 1.0134642763 A1 A' (1) + 47 33 0.0817347267 2.2241149859 E A' (1) + 48 164 0.0817347268 2.2241149877 E A'' (2) + 49 34 0.0818386935 2.2269440659 A1 A' (1) + 50 35 0.0859463031 2.3387178056 E A' (1) + 51 165 0.0859463031 2.3387178058 E A'' (2) + 52 36 0.0940475869 2.5591649443 A1 A' (1) + 53 37 0.1099431327 2.9917047352 E A' (1) + 54 166 0.1099431327 2.9917047353 E A'' (2) + 55 38 0.1175357896 3.1983114343 E A' (1) + 56 167 0.1175357896 3.1983114344 E A'' (2) + 57 39 0.1223897204 3.3303936058 A1 A' (1) + 58 168 0.1277316963 3.4757561615 A2 A'' (2) + 59 40 0.1374734881 3.7408437916 A1 A' (1) + 60 41 0.1407143640 3.8290325098 E A' (1) + 61 169 0.1407143641 3.8290325108 E A'' (2) + 62 42 0.1435016319 3.9048779236 E A' (1) + 63 170 0.1435016319 3.9048779237 E A'' (2) + 64 43 0.1447624796 3.9391873339 A1 A' (1) + 65 171 0.1524941178 4.1495759066 A2 A'' (2) + 66 44 0.1550700370 4.2196702314 E A' (1) + 67 172 0.1550700370 4.2196702317 E A'' (2) + 68 45 0.1740885803 4.7371911052 E A' (1) + 69 173 0.1740885804 4.7371911055 E A'' (2) + 70 46 0.1821569855 4.9567435701 E A' (1) + 71 174 0.1821569856 4.9567435750 E A'' (2) + 72 47 0.2090186820 5.6876874938 A1 A' (1) + 73 48 0.2322680341 6.3203345266 E A' (1) + 74 175 0.2322680342 6.3203345311 E A'' (2) + 75 49 0.2375351062 6.4636588456 A1 A' (1) + 76 50 0.2520008938 6.8572929394 A1 A' (1) + 77 51 0.2545426108 6.9264565743 E A' (1) + 78 176 0.2545426110 6.9264565783 E A'' (2) + 79 52 0.2716659513 7.3924063569 A1 A' (1) + 80 53 0.2999407244 8.1618020494 E A' (1) + 81 177 0.2999407245 8.1618020504 E A'' (2) + 82 54 0.3053993124 8.3103377789 A1 A' (1) + 83 55 0.3221594805 8.7664051395 E A' (1) + 84 178 0.3221594805 8.7664051404 E A'' (2) + 85 56 0.3289585624 8.9514175649 A1 A' (1) + 86 57 0.3414822515 9.2922044689 A1 A' (1) + 87 179 0.3563917273 9.6979119328 A2 A'' (2) + 88 58 0.3601849836 9.8011316829 E A' (1) + 89 180 0.3601849836 9.8011316831 E A'' (2) + 90 59 0.3796711061 10.3313760333 A1 A' (1) + 91 60 0.3797943638 10.3347300452 E A' (1) + 92 181 0.3797943638 10.3347300472 E A'' (2) + 93 61 0.3854040280 10.4873767685 E A' (1) + 94 182 0.3854040281 10.4873767732 E A'' (2) + 95 62 0.4176160579 11.3639106647 A1 A' (1) + 96 183 0.4530016191 12.3268007395 E A'' (2) + 97 63 0.4530016192 12.3268007402 E A' (1) + 98 64 0.4604342755 12.5290536003 A1 A' (1) + 99 65 0.4883838558 13.2896003457 E A' (1) + 100 184 0.4883838559 13.2896003486 E A'' (2) + 101 185 0.4955274226 13.4839866809 A2 A'' (2) + 102 66 0.5130236093 13.9600821260 A1 A' (1) + 103 67 0.5139656851 13.9857173130 E A' (1) + 104 186 0.5139656853 13.9857173178 E A'' (2) + 105 68 0.5523867788 15.0312084226 E A' (1) + 106 187 0.5523867788 15.0312084242 E A'' (2) + 107 69 0.6025748905 16.3968963722 E A' (1) + 108 188 0.6025748905 16.3968963731 E A'' (2) + 109 70 0.6089138358 16.5693878443 A1 A' (1) + 110 71 0.6134870647 16.6938317295 E A' (1) + 111 189 0.6134870648 16.6938317309 E A'' (2) + 112 72 0.6472896693 17.6136473630 A1 A' (1) + 113 73 0.6674325954 18.1617642484 E A' (1) + 114 190 0.6674325956 18.1617642536 E A'' (2) + 115 74 0.6765575085 18.4100657550 A1 A' (1) + 116 191 0.6798956709 18.5009017737 A2 A'' (2) + 117 75 0.7294562326 19.8495132188 E A' (1) + 118 192 0.7294562326 19.8495132193 E A'' (2) + 119 76 0.7407371292 20.1564820221 A1 A' (1) + 120 193 0.7490849470 20.3836376907 E A'' (2) + 121 77 0.7490849470 20.3836376912 E A' (1) + 122 78 0.8018881690 21.8204864119 A1 A' (1) + 123 79 0.8352145474 22.7273432702 E A' (1) + 124 194 0.8352145475 22.7273432746 E A'' (2) + 125 80 0.8933632504 24.3096499209 A1 A' (1) + 126 81 0.9068314492 24.6761382421 A1 A' (1) + 127 82 0.9130339733 24.8449175055 E A' (1) + 128 195 0.9130339734 24.8449175071 E A'' (2) + 129 83 0.9413687627 25.6159463225 E A' (1) + 130 196 0.9413687627 25.6159463227 E A'' (2) + 131 84 1.0098746268 27.4800856562 E A' (1) + 132 197 1.0098746269 27.4800856582 E A'' (2) + 133 85 1.0161868852 27.6518509397 A1 A' (1) + 134 198 1.0238336349 27.8599295774 A2 A'' (2) + 135 86 1.0454489225 28.4481114540 A1 A' (1) + 136 87 1.0779358599 29.3321259644 E A' (1) + 137 199 1.0779358599 29.3321259653 E A'' (2) + 138 200 1.1260625594 30.6417200358 A2 A'' (2) + 139 88 1.1306040699 30.7653008209 A1 A' (1) + 140 89 1.1621799599 31.6245244696 E A' (1) + 141 201 1.1621799600 31.6245244718 E A'' (2) + 142 90 1.1843515609 32.2278444034 A1 A' (1) + 143 91 1.1845938048 32.2344361956 E A' (1) + 144 202 1.1845938048 32.2344361957 E A'' (2) + 145 203 1.1952893512 32.5254768086 A2 A'' (2) + 146 92 1.2031140293 32.7383971264 E A' (1) + 147 204 1.2031140294 32.7383971286 E A'' (2) + 148 93 1.2496854045 34.0056686704 E A' (1) + 149 205 1.2496854045 34.0056686706 E A'' (2) + 150 94 1.2713617083 34.5955108836 A1 A' (1) + 151 206 1.2840967557 34.9420491426 E A'' (2) + 152 95 1.2840967557 34.9420491432 E A' (1) + 153 96 1.3172770376 35.8449305134 E A' (1) + 154 207 1.3172770376 35.8449305142 E A'' (2) + 155 97 1.3480575280 36.6825102401 E A' (1) + 156 208 1.3480575281 36.6825102416 E A'' (2) + 157 98 1.3483322239 36.6899850963 A1 A' (1) + 158 99 1.4230449895 38.7230228042 A1 A' (1) + 159 100 1.4302390902 38.9187842362 E A' (1) + 160 209 1.4302390903 38.9187842411 E A'' (2) + 161 101 1.4474547518 39.3872462065 E A' (1) + 162 210 1.4474547519 39.3872462080 E A'' (2) + 163 102 1.4754327241 40.1485655369 A1 A' (1) + 164 103 1.4850922312 40.4114140884 A1 A' (1) + 165 211 1.5255093261 41.5112191532 E A'' (2) + 166 104 1.5255093261 41.5112191534 E A' (1) + 167 212 1.5559994483 42.3408975569 A2 A'' (2) + 168 105 1.5756068212 42.8744413002 E A' (1) + 169 213 1.5756068215 42.8744413074 E A'' (2) + 170 106 1.6412129526 44.6596748955 A1 A' (1) + 171 214 1.6536356704 44.9977142310 A2 A'' (2) + 172 107 1.6621664939 45.2298497393 A1 A' (1) + 173 108 1.6623492662 45.2348232261 E A' (1) + 174 215 1.6623492663 45.2348232288 E A'' (2) + 175 109 1.7084898347 46.4903719266 E A' (1) + 176 216 1.7084898347 46.4903719283 E A'' (2) + 177 110 1.7271800505 46.9989585559 E A' (1) + 178 217 1.7271800506 46.9989585572 E A'' (2) + 179 111 1.7679512517 48.1083993423 E A' (1) + 180 218 1.7679512517 48.1083993426 E A'' (2) + 181 112 1.8470661437 50.2612250004 E A' (1) + 182 219 1.8470661438 50.2612250052 E A'' (2) + 183 113 1.8608419562 50.6360839165 E A' (1) + 184 220 1.8608419564 50.6360839219 E A'' (2) + 185 114 1.8760397604 51.0496371943 A1 A' (1) + 186 221 1.8760595272 51.0501750758 A2 A'' (2) + 187 115 1.9130233158 52.0560108983 A1 A' (1) + 188 116 1.9430516039 52.8731221588 E A' (1) + 189 222 1.9430516039 52.8731221590 E A'' (2) + 190 117 1.9537327888 53.1637719770 E A' (1) + 191 223 1.9537327889 53.1637719786 E A'' (2) + 192 118 2.1004895257 57.1572258110 E A' (1) + 193 224 2.1004895261 57.1572258232 E A'' (2) + 194 119 2.1262874209 57.8592222279 A1 A' (1) + 195 120 2.1863403637 59.4933458794 A1 A' (1) + 196 121 2.2285499780 60.6419278784 E A' (1) + 197 225 2.2285499780 60.6419278788 E A'' (2) + 198 122 2.2852490818 62.1847889298 A1 A' (1) + 199 123 2.3612476047 64.2528138731 E A' (1) + 200 226 2.3612476047 64.2528138732 E A'' (2) + 201 124 2.4775642534 67.4179507971 A1 A' (1) + 202 227 2.6210952506 71.3236277924 A2 A'' (2) + 203 125 2.6849368734 73.0608466662 E A' (1) + 204 228 2.6849368734 73.0608466664 E A'' (2) + 205 126 2.7738982479 75.4816087367 E A' (1) + 206 229 2.7738982479 75.4816087368 E A'' (2) + 207 127 2.8631918755 77.9114118731 A1 A' (1) + 208 128 3.0019656734 81.6876388918 A1 A' (1) + 209 129 3.0862122847 83.9801057315 E A' (1) + 210 230 3.0862122848 83.9801057343 E A'' (2) + 211 130 3.1291857795 85.1494739765 A1 A' (1) + 212 131 3.2071433847 87.2708082603 A1 A' (1) + 213 231 3.5929073651 97.7679798336 A2 A'' (2) + 214 132 3.6012122134 97.9939662426 E A' (1) + 215 232 3.6012122134 97.9939662430 E A'' (2) + 216 133 3.6365395139 98.9552709626 E A' (1) + 217 233 3.6365395139 98.9552709628 E A'' (2) + 218 134 3.6384083858 99.0061255505 A1 A' (1) + 219 135 3.6488688048 99.2907680247 E A' (1) + 220 234 3.6488688048 99.2907680248 E A'' (2) + 221 235 3.6611181352 99.6240892488 E A'' (2) + 222 136 3.6611181352 99.6240892489 E A' (1) + 223 137 3.6725373929 99.9348230497 A1 A' (1) + 224 138 3.7504196558 102.0541071658 A1 A' (1) + 225 236 3.7584924087 102.2737779394 E A'' (2) + 226 139 3.7584924087 102.2737779395 E A' (1) + 227 140 3.7759911536 102.7499429963 E A' (1) + 228 237 3.7759911537 102.7499429971 E A'' (2) + 229 141 3.8031349373 103.4885629017 E A' (1) + 230 238 3.8031349373 103.4885629017 E A'' (2) + 231 239 3.8309711925 104.2460259128 A2 A'' (2) + 232 142 4.0787788473 110.9892150184 A1 A' (1) + 233 143 4.1293223095 112.3645725472 E A' (1) + 234 240 4.1293223096 112.3645725481 E A'' (2) + 235 144 4.1691259476 113.4476846044 A1 A' (1) + 236 145 4.2245758578 114.9565533685 A1 A' (1) + 237 146 4.2694325578 116.1771662310 E A' (1) + 238 241 4.2694325578 116.1771662310 E A'' (2) + 239 147 4.5109144799 122.7482233984 E A' (1) + 240 242 4.5109144800 122.7482233997 E A'' (2) + 241 148 4.6372902203 126.1870821217 A1 A' (1) + 242 243 4.6724765215 127.1445500544 A2 A'' (2) + 243 149 4.8350041687 131.5671521744 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 111.69/ 49.08 seconds. +--executable xvscf finished with status 0 in 49.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337274 AO integrals were read. + 51785056 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48064923 AO integrals were read. + 38148931 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94270904 AO integrals were read. + 74914650 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5075106 1 114 2.1004895 1 + 2 -1.5052756 1 115 2.1262874 1 + 3 -1.5052195 1 116 2.1863404 1 + 4 -0.8443391 1 117 2.2285500 1 + 5 -0.8100886 1 118 2.2852491 1 + 6 -0.8059654 1 119 2.3612476 1 + 7 -0.7079727 1 120 2.4775643 1 + 8 -0.6599487 1 121 2.6849369 1 + 9 -0.6443579 1 122 2.7738982 1 + 10 -0.6397061 1 123 2.8631919 1 + 11 -0.6333017 1 124 3.0019657 1 + 12 -0.6187576 1 125 3.0862123 1 + 13 -0.6028724 1 126 3.1291858 1 + 14 -0.4963492 1 127 3.2071434 1 + 15 -0.3403142 1 128 3.6012122 1 + 16 -1.5052756 2 129 3.6365395 1 + 17 -0.8100886 2 130 3.6384084 1 + 18 -0.6599487 2 131 3.6488688 1 + 19 -0.6443579 2 132 3.6611181 1 + 20 -0.6345501 2 133 3.6725374 1 + 21 -0.6333017 2 134 3.7504197 1 + 22 -0.6187576 2 135 3.7584924 1 + 23 -0.4963492 2 136 3.7759912 1 + 24 -0.3403142 2 137 3.8031349 1 + 25 0.0084262 1 138 4.0787788 1 + 26 0.0270327 1 139 4.1293223 1 + 27 0.0307862 1 140 4.1691259 1 + 28 0.0372441 1 141 4.2245759 1 + 29 0.0817347 1 142 4.2694326 1 + 30 0.0818387 1 143 4.5109145 1 + 31 0.0859463 1 144 4.6372902 1 + 32 0.0940476 1 145 4.8350042 1 + 33 0.1099431 1 146 0.0307862 2 + 34 0.1175358 1 147 0.0817347 2 + 35 0.1223897 1 148 0.0859463 2 + 36 0.1374735 1 149 0.1099431 2 + 37 0.1407144 1 150 0.1175358 2 + 38 0.1435016 1 151 0.1277317 2 + 39 0.1447625 1 152 0.1407144 2 + 40 0.1550700 1 153 0.1435016 2 + 41 0.1740886 1 154 0.1524941 2 + 42 0.1821570 1 155 0.1550700 2 + 43 0.2090187 1 156 0.1740886 2 + 44 0.2322680 1 157 0.1821570 2 + 45 0.2375351 1 158 0.2322680 2 + 46 0.2520009 1 159 0.2545426 2 + 47 0.2545426 1 160 0.2999407 2 + 48 0.2716660 1 161 0.3221595 2 + 49 0.2999407 1 162 0.3563917 2 + 50 0.3053993 1 163 0.3601850 2 + 51 0.3221595 1 164 0.3797944 2 + 52 0.3289586 1 165 0.3854040 2 + 53 0.3414823 1 166 0.4530016 2 + 54 0.3601850 1 167 0.4883839 2 + 55 0.3796711 1 168 0.4955274 2 + 56 0.3797944 1 169 0.5139657 2 + 57 0.3854040 1 170 0.5523868 2 + 58 0.4176161 1 171 0.6025749 2 + 59 0.4530016 1 172 0.6134871 2 + 60 0.4604343 1 173 0.6674326 2 + 61 0.4883839 1 174 0.6798957 2 + 62 0.5130236 1 175 0.7294562 2 + 63 0.5139657 1 176 0.7490849 2 + 64 0.5523868 1 177 0.8352145 2 + 65 0.6025749 1 178 0.9130340 2 + 66 0.6089138 1 179 0.9413688 2 + 67 0.6134871 1 180 1.0098746 2 + 68 0.6472897 1 181 1.0238336 2 + 69 0.6674326 1 182 1.0779359 2 + 70 0.6765575 1 183 1.1260626 2 + 71 0.7294562 1 184 1.1621800 2 + 72 0.7407371 1 185 1.1845938 2 + 73 0.7490849 1 186 1.1952894 2 + 74 0.8018882 1 187 1.2031140 2 + 75 0.8352145 1 188 1.2496854 2 + 76 0.8933633 1 189 1.2840968 2 + 77 0.9068314 1 190 1.3172770 2 + 78 0.9130340 1 191 1.3480575 2 + 79 0.9413688 1 192 1.4302391 2 + 80 1.0098746 1 193 1.4474548 2 + 81 1.0161869 1 194 1.5255093 2 + 82 1.0454489 1 195 1.5559994 2 + 83 1.0779359 1 196 1.5756068 2 + 84 1.1306041 1 197 1.6536357 2 + 85 1.1621800 1 198 1.6623493 2 + 86 1.1843516 1 199 1.7084898 2 + 87 1.1845938 1 200 1.7271801 2 + 88 1.2031140 1 201 1.7679513 2 + 89 1.2496854 1 202 1.8470661 2 + 90 1.2713617 1 203 1.8608420 2 + 91 1.2840968 1 204 1.8760595 2 + 92 1.3172770 1 205 1.9430516 2 + 93 1.3480575 1 206 1.9537328 2 + 94 1.3483322 1 207 2.1004895 2 + 95 1.4230450 1 208 2.2285500 2 + 96 1.4302391 1 209 2.3612476 2 + 97 1.4474548 1 210 2.6210953 2 + 98 1.4754327 1 211 2.6849369 2 + 99 1.4850922 1 212 2.7738982 2 + 100 1.5255093 1 213 3.0862123 2 + 101 1.5756068 1 214 3.5929074 2 + 102 1.6412130 1 215 3.6012122 2 + 103 1.6621665 1 216 3.6365395 2 + 104 1.6623493 1 217 3.6488688 2 + 105 1.7084898 1 218 3.6611181 2 + 106 1.7271801 1 219 3.7584924 2 + 107 1.7679513 1 220 3.7759912 2 + 108 1.8470661 1 221 3.8031349 2 + 109 1.8608420 1 222 3.8309712 2 + 110 1.8760398 1 223 4.1293223 2 + 111 1.9130233 1 224 4.2694326 2 + 112 1.9430516 1 225 4.5109145 2 + 113 1.9537328 1 226 4.6724765 2 +------------------------------------------------------------------------ + -1.5075105617611626 -1.5052756458052865 -1.5052195459900242 -0.84433909319314182 -0.81008862251011970 -0.80596535779445799 -0.70797274891743212 -0.65994867640498300 -0.64435787568394842 -0.63970610526804228 -0.63330174701192732 -0.61875762982559346 -0.60287240527840535 -0.49634920680502953 -0.34031420312511074 -1.5052756458057552 -0.81008862251043201 -0.65994867640507549 -0.64435787568366054 -0.63455013647059377 -0.63330174701188346 -0.61875762982563443 -0.49634920680514222 -0.34031420312392197 8.4262288619074872E-003 2.7032691283880108E-002 3.0786211704219531E-002 3.7244129098436447E-002 8.1734726721779533E-002 8.1838693504486748E-002 8.5946303104847785E-002 9.4047586876176772E-002 0.10994313266690847 0.11753578960969245 0.12238972039190225 0.13747348808324009 0.14071436403894139 0.14350163187781609 0.14476247958289731 0.15507003702752725 0.17408858033991978 0.18215698545096148 0.20901868200553531 0.23226803406754526 0.23753510619264179 0.25200089383784935 0.25454261080833623 0.27166595127749876 0.29994072441707520 0.30539931236783757 0.32215948048928339 0.32895856242739757 0.34148225146637023 0.36018498357330164 0.37967110607441312 0.37979436375000969 0.38540402795266149 0.41761605786857481 0.45300161917446458 0.46043427546876531 0.48838385576940591 0.51302360930240676 0.51396568514702290 0.55238677878383680 0.60257489048570223 0.60891383582899106 0.61348706473564441 0.64728966932867327 0.66743259544876365 0.67655750846620266 0.72945623260017234 0.74073712923024093 0.74908494697267847 0.80188816904842386 0.83521454738827761 0.89336325035445430 0.90683144915387393 0.91303397332952019 0.94136876269692171 1.0098746268156020 1.0161868852163103 1.0454489224530956 1.0779358599029567 1.1306040699476545 1.1621799599338054 1.1843515608760202 1.1845938047971838 1.2031140293431446 1.2496854044697456 1.2713617082614777 1.2840967557408884 1.3172770375735454 1.3480575280153850 1.3483322239438411 1.4230449894816939 1.4302390901672308 1.4474547518408938 1.4754327241201919 1.4850922312301782 1.5255093261233574 1.5756068212307641 1.6412129526455199 1.6621664938673142 1.6623492661570713 1.7084898346848483 1.7271800505345003 1.7679512516936304 1.8470661436654987 1.8608419561840304 1.8760397604155239 1.9130233157590355 1.9430516038676597 1.9537327887913523 2.1004895256831024 2.1262874208710967 2.1863403636940060 2.2285499780353977 2.2852490818169837 2.3612476046748467 2.4775642533901894 2.6849368733763770 2.7738982479195440 2.8631918755412062 3.0019656733750484 3.0862122846523996 3.1291857795269973 3.2071433847169279 3.6012122133654008 3.6365395139244656 3.6384083857535141 3.6488688048360203 3.6611181351747550 3.6725373929232612 3.7504196558359721 3.7584924087135168 3.7759911536246769 3.8031349373326457 4.0787788473276692 4.1293223095443308 4.1691259476494871 4.2245758577815780 4.2694325578088552 4.5109144799451171 4.6372902203002901 4.8350041686743621 3.0786211703744550E-002 8.1734726785401404E-002 8.5946303113801165E-002 0.10994313266897843 0.11753578961313768 0.12773169634378326 0.14071436407902085 0.14350163188278356 0.15249411783341607 0.15507003703855177 0.17408858035284580 0.18215698563224134 0.23226803423325079 0.25454261095213015 0.29994072445426451 0.32215948051934712 0.35639172732527719 0.36018498357798340 0.37979436382435239 0.38540402812401503 0.45300161914886578 0.48838385587571786 0.49552742257484250 0.51396568532428388 0.55238677884422949 0.60257489051692015 0.61348706478886128 0.66743259563797386 0.67989567092989023 0.72945623261772607 0.74908494695243155 0.83521454754926172 0.91303397338836723 0.94136876270135661 1.0098746268892693 1.0238336349102239 1.0779358599340056 1.1260625593828415 1.1621799600156035 1.1845938048007285 1.1952893511699536 1.2031140294266698 1.2496854044784558 1.2840967557210914 1.3172770376015930 1.3480575280704095 1.4302390903486213 1.4474547518961631 1.5255093261161714 1.5559994482648882 1.5756068214954482 1.6536356703944701 1.6623492662562627 1.7084898347480284 1.7271800505800872 1.7679512517028273 1.8470661438406843 1.8608419563817720 1.8760595271968563 1.9430516038751553 1.9537327888518348 2.1004895261285514 2.2285499780489162 2.3612476046759552 2.6210952506162655 2.6849368733823415 2.7738982479226881 3.0862122847566331 3.5929073651444248 3.6012122133770674 3.6365395139291445 3.6488688048416202 3.6611181351712747 3.7584924087110072 3.7759911536561943 3.8031349373331840 3.8309711924752015 4.1293223095786207 4.2694325578109948 4.5109144799918353 4.6724765215128476 + @CHECKOUT-I, Total execution time (CPU/WALL): 752.56/ 169.56 seconds. +--executable xvtran finished with status 0 in 169.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306262 + PPPH 49807176 + PPHH 5892569 + PHPH 3088960 + PHHH 730795 + HHHH 22875 + + TOTAL 164848637 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.243566171362 a.u. + E2(AA) = -0.284996063074 a.u. + E2(AB) = -1.272228945335 a.u. + E2(TOT) = -1.842221071484 a.u. + Total MP2 energy = -1715.085787242846 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.04694 [ 24 24 152 152]-0.04694 [ 24 15 152 37]-0.03436 +[ 15 24 37 152]-0.03436 [ 24 24 153 152]-0.02969 [ 24 24 152 153]-0.02969 +[ 15 15 38 37]-0.02969 [ 15 15 37 38]-0.02969 [ 15 15 37 34] 0.02870 +[ 15 15 34 37] 0.02870 [ 24 24 152 150] 0.02870 [ 24 24 150 152] 0.02870 +[ 23 15 149 37] 0.02782 [ 15 23 37 149] 0.02782 [ 24 14 152 33] 0.02782 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026541951. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 34.76/ 24.77 seconds. +--executable xintprc finished with status 0 in 25.01 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.842221071484 a.u. + The total correlation energy is -1.478741447333 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72873314E-01. + Largest element of DIIS residual : -0.72873314E-01. + The total correlation energy is -1.801882673149 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67761426E-01. + Largest element of DIIS residual : 0.17960361E-01. + The total correlation energy is -1.668898979129 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29057106E-01. + Largest element of DIIS residual : -0.13355009E-01. + The total correlation energy is -1.672705874131 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82773285E-02. + Largest element of DIIS residual : -0.59488731E-02. + The total correlation energy is -1.692386015019 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.31550178E-02. + Largest element of DIIS residual : -0.29648315E-02. + The total correlation energy is -1.693552320645 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30423357E-02. + Largest element of DIIS residual : -0.22949205E-02. + The total correlation energy is -1.694488968751 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13012304E-02. + Largest element of DIIS residual : -0.67665761E-03. + The total correlation energy is -1.696376557602 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.66496003E-03. + Largest element of DIIS residual : -0.40963446E-03. + The total correlation energy is -1.695918990967 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35716855E-03. + Largest element of DIIS residual : 0.27569885E-03. + The total correlation energy is -1.695778956208 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32490664E-03. + Largest element of DIIS residual : 0.97813657E-04. + The total correlation energy is -1.696001295827 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.79556076E-04. + Largest element of DIIS residual : 0.79193162E-04. + The total correlation energy is -1.695905650170 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.52256079E-04. + Largest element of DIIS residual : 0.34128953E-04. + The total correlation energy is -1.695922415124 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26722138E-04. + Largest element of DIIS residual : 0.16304518E-04. + The total correlation energy is -1.695947265418 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15225796E-04. + Largest element of DIIS residual : 0.11921799E-04. + The total correlation energy is -1.695932733437 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12215723E-04. + Largest element of DIIS residual : 0.99643997E-05. + The total correlation energy is -1.695929974572 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10570542E-04. + Largest element of DIIS residual : -0.63638954E-05. + The total correlation energy is -1.695935273550 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.77758961E-05. + Largest element of DIIS residual : 0.77736816E-05. + The total correlation energy is -1.695927403795 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.30527080E-05. + Largest element of DIIS residual : -0.22811426E-05. + The total correlation energy is -1.695927999464 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.30654307E-05. + Largest element of DIIS residual : -0.18868279E-05. + The total correlation energy is -1.695928342438 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12300747E-05. + Largest element of DIIS residual : -0.12158380E-05. + The total correlation energy is -1.695926354949 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10477823E-05. + Largest element of DIIS residual : -0.76321071E-06. + The total correlation energy is -1.695925987674 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.68707198E-06. + Largest element of DIIS residual : -0.52661494E-06. + The total correlation energy is -1.695926112526 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36521446E-06. + Largest element of DIIS residual : 0.22090459E-06. + The total correlation energy is -1.695925735833 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.25726731E-06. + Largest element of DIIS residual : -0.30757492E-06. + The total correlation energy is -1.695925808037 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18018577E-06. + Largest element of DIIS residual : 0.58883211E-07. + The total correlation energy is -1.695925857437 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.54635377E-07. + Largest element of DIIS residual : -0.66289410E-07. + Amplitude equations converged in 26iterations. + The total correlation energy is -1.695925826324 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 33 ]-0.08484 [ 23 149 ]-0.08484 [ 14 31 ] 0.07151 +[ 23 148 ] 0.07151 [ 13 48 ] 0.06443 [ 13 45 ]-0.05873 +[ 23 150 ] 0.05699 [ 14 34 ] 0.05699 [ 13 52 ]-0.05571 +[ 8 33 ]-0.05195 [ 18 149 ]-0.05195 [ 13 28 ] 0.05126 +[ 20 151 ] 0.04919 [ 13 25 ]-0.04915 [ 13 58 ]-0.04652 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3081475575. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.03422 [ 24 24 152 152]-0.03422 [ 20 20 151 151]-0.02698 +[ 14 14 33 33]-0.02620 [ 23 23 149 149]-0.02620 [ 19 19 151 151]-0.02390 +[ 9 9 151 151]-0.02390 [ 24 24 153 152]-0.02159 [ 24 24 152 153]-0.02159 +[ 15 15 38 37]-0.02159 [ 15 15 37 38]-0.02159 [ 15 15 37 34] 0.02114 +[ 15 15 34 37] 0.02114 [ 24 24 152 150] 0.02114 [ 24 24 150 152] 0.02114 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6930862516. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.842221071484 -1715.085787242846 DIIS + 1 -1.478741447333 -1714.722307618695 DIIS + 2 -1.801882673149 -1715.045448844511 DIIS + 3 -1.668898979129 -1714.912465150491 DIIS + 4 -1.672705874131 -1714.916272045493 DIIS + 5 -1.692386015019 -1714.935952186382 DIIS + 6 -1.693552320645 -1714.937118492007 DIIS + 7 -1.694488968751 -1714.938055140114 DIIS + 8 -1.696376557602 -1714.939942728965 DIIS + 9 -1.695918990967 -1714.939485162329 DIIS + 10 -1.695778956208 -1714.939345127570 DIIS + 11 -1.696001295827 -1714.939567467189 DIIS + 12 -1.695905650170 -1714.939471821533 DIIS + 13 -1.695922415124 -1714.939488586486 DIIS + 14 -1.695947265418 -1714.939513436780 DIIS + 15 -1.695932733437 -1714.939498904799 DIIS + 16 -1.695929974572 -1714.939496145934 DIIS + 17 -1.695935273550 -1714.939501444912 DIIS + 18 -1.695927403795 -1714.939493575157 DIIS + 19 -1.695927999464 -1714.939494170826 DIIS + 20 -1.695928342438 -1714.939494513800 DIIS + 21 -1.695926354949 -1714.939492526311 DIIS + 22 -1.695925987674 -1714.939492159037 DIIS + 23 -1.695926112526 -1714.939492283888 DIIS + 24 -1.695925735833 -1714.939491907195 DIIS + 25 -1.695925808037 -1714.939491979400 DIIS + 26 -1.695925826324 -1714.939491997687 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939491997687 + E(CCSD + T(CCSD)) = -1715.083080596647 + E(CCSD(T)) = -1715.048731625672 + @CHECKOUT-I, Total execution time (CPU/WALL): 137413.23/ 4465.41 seconds. +--executable xvcc finished with status 0 in 4465.54 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47951285E-01. + Largest element of DIIS residual : 0.47951285E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46553156E-01. + Largest element of DIIS residual : -0.72993943E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53918263E-02. + Largest element of DIIS residual : 0.22491046E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12674608E-02. + Largest element of DIIS residual : -0.14830210E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71134558E-03. + Largest element of DIIS residual : 0.54309569E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45642940E-03. + Largest element of DIIS residual : -0.37702713E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17556564E-03. + Largest element of DIIS residual : -0.17582155E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10441180E-03. + Largest element of DIIS residual : 0.10236005E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75780298E-04. + Largest element of DIIS residual : 0.55991403E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31991832E-04. + Largest element of DIIS residual : 0.20774170E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24063144E-04. + Largest element of DIIS residual : 0.18945014E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91570073E-05. + Largest element of DIIS residual : 0.78745340E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.90920073E-05. + Largest element of DIIS residual : 0.43977619E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30925974E-05. + Largest element of DIIS residual : -0.26375418E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17334839E-05. + Largest element of DIIS residual : 0.15443197E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13126591E-05. + Largest element of DIIS residual : 0.95753836E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73094296E-06. + Largest element of DIIS residual : 0.54838901E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.58653576E-06. + Largest element of DIIS residual : 0.45775449E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28181154E-06. + Largest element of DIIS residual : -0.24888796E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27800552E-06. + Largest element of DIIS residual : 0.15997153E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10300433E-06. + Largest element of DIIS residual : -0.90345038E-07. + Amplitude equations converged in 21 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5016.55/ 254.91 seconds. +--executable xlambda finished with status 0 in 255.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.09 seconds. +--executable xprepfc2f finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.243566171362318 0.0000000000D+00 + + + calling reload -8934224912870 -8934224913113 -8934224838181 -8934224779132 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000043 + E(SCF)= -1713.243566171362318 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3628067689 -7112.0435414888 A1 A' (1) + 2 2 -31.9334480079 -868.9532970268 A1 A' (1) + 3 3 -27.4192824624 -746.1166076376 A1 A' (1) + 4 150 -27.4092910742 -745.8447281418 E A'' (2) + 5 4 -27.4092910742 -745.8447281418 E A' (1) + 6 5 -20.6751150911 -562.5984835817 A1 A' (1) + 7 151 -20.6724212359 -562.5251800570 A'' (2) + 8 6 -20.6724212359 -562.5251800570 A' (1) + 9 7 -20.6724208869 -562.5251705608 A' (1) + 10 8 -11.4010656890 -310.2387696311 A1 A' (1) + 11 9 -11.4008284959 -310.2323152793 A' (1) + 12 152 -11.4008250458 -310.2322213980 A'' (2) + 13 10 -11.4008250458 -310.2322213980 A' (1) + 14 11 -4.1255746426 -112.2625933456 A1 A' (1) + 15 12 -2.7145654960 -73.8670824755 A1 A' (1) + 16 13 -2.7026453785 -73.5427195876 E A' (1) + 17 153 -2.7026453785 -73.5427195876 E A'' (2) + 18 14 -1.5075105618 -41.0214478756 A1 A' (1) + 19 154 -1.5052756458 -40.9606327207 E A'' (2) + 20 15 -1.5052756458 -40.9606327207 E A' (1) + 21 16 -1.5052195460 -40.9591061671 A1 A' (1) + 22 17 -0.8443390932 -22.9756347845 A1 A' (1) + 23 155 -0.8100886225 -22.0436320951 E A'' (2) + 24 18 -0.8100886225 -22.0436320951 E A' (1) + 25 19 -0.8059653578 -21.9314323581 A1 A' (1) + 26 20 -0.7079727489 -19.2649179075 A1 A' (1) + 27 156 -0.6599486764 -17.9581164580 E A'' (2) + 28 21 -0.6599486764 -17.9581164580 E A' (1) + 29 22 -0.6443578757 -17.5338692020 E A' (1) + 30 157 -0.6443578757 -17.5338692020 E A'' (2) + 31 23 -0.6397061053 -17.4072880938 A1 A' (1) + 32 158 -0.6345501365 -17.2669870500 A2 A'' (2) + 33 24 -0.6333017470 -17.2330166458 E A' (1) + 34 159 -0.6333017470 -17.2330166458 E A'' (2) + 35 160 -0.6187576298 -16.8372510969 E A'' (2) + 36 25 -0.6187576298 -16.8372510969 E A' (1) + 37 26 -0.6028724053 -16.4049921613 A1 A' (1) + 38 161 -0.4963492068 -13.5063485667 E A'' (2) + 39 27 -0.4963492068 -13.5063485667 E A' (1) + 40 28 -0.3403142031 -9.2604202577 E A' (1) + 41 162 -0.3403142031 -9.2604202577 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0084262289 0.2292893442 A1 A' (1) + 43 30 0.0270326913 0.7355969269 A1 A' (1) + 44 163 0.0307862117 0.8377354101 E A'' (2) + 45 31 0.0307862117 0.8377354101 E A' (1) + 46 32 0.0372441291 1.0134642763 A1 A' (1) + 47 33 0.0817347267 2.2241149859 E A' (1) + 48 164 0.0817347268 2.2241149877 E A'' (2) + 49 34 0.0818386935 2.2269440659 A1 A' (1) + 50 35 0.0859463031 2.3387178056 E A' (1) + 51 165 0.0859463031 2.3387178058 E A'' (2) + 52 36 0.0940475869 2.5591649443 A1 A' (1) + 53 37 0.1099431327 2.9917047352 E A' (1) + 54 166 0.1099431327 2.9917047353 E A'' (2) + 55 38 0.1175357896 3.1983114343 E A' (1) + 56 167 0.1175357896 3.1983114344 E A'' (2) + 57 39 0.1223897204 3.3303936058 A1 A' (1) + 58 168 0.1277316963 3.4757561615 A2 A'' (2) + 59 40 0.1374734881 3.7408437916 A1 A' (1) + 60 41 0.1407143640 3.8290325098 E A' (1) + 61 169 0.1407143641 3.8290325108 E A'' (2) + 62 42 0.1435016319 3.9048779236 E A' (1) + 63 170 0.1435016319 3.9048779237 E A'' (2) + 64 43 0.1447624796 3.9391873339 A1 A' (1) + 65 171 0.1524941178 4.1495759066 A2 A'' (2) + 66 44 0.1550700370 4.2196702314 E A' (1) + 67 172 0.1550700370 4.2196702317 E A'' (2) + 68 45 0.1740885803 4.7371911052 E A' (1) + 69 173 0.1740885804 4.7371911055 E A'' (2) + 70 46 0.1821569855 4.9567435701 E A' (1) + 71 174 0.1821569856 4.9567435750 E A'' (2) + 72 47 0.2090186820 5.6876874938 A1 A' (1) + 73 48 0.2322680341 6.3203345266 E A' (1) + 74 175 0.2322680342 6.3203345311 E A'' (2) + 75 49 0.2375351062 6.4636588456 A1 A' (1) + 76 50 0.2520008938 6.8572929394 A1 A' (1) + 77 51 0.2545426108 6.9264565743 E A' (1) + 78 176 0.2545426110 6.9264565783 E A'' (2) + 79 52 0.2716659513 7.3924063569 A1 A' (1) + 80 53 0.2999407244 8.1618020494 E A' (1) + 81 177 0.2999407245 8.1618020504 E A'' (2) + 82 54 0.3053993124 8.3103377789 A1 A' (1) + 83 55 0.3221594805 8.7664051395 E A' (1) + 84 178 0.3221594805 8.7664051404 E A'' (2) + 85 56 0.3289585624 8.9514175649 A1 A' (1) + 86 57 0.3414822515 9.2922044689 A1 A' (1) + 87 179 0.3563917273 9.6979119328 A2 A'' (2) + 88 58 0.3601849836 9.8011316829 E A' (1) + 89 180 0.3601849836 9.8011316831 E A'' (2) + 90 59 0.3796711061 10.3313760333 A1 A' (1) + 91 60 0.3797943638 10.3347300452 E A' (1) + 92 181 0.3797943638 10.3347300472 E A'' (2) + 93 61 0.3854040280 10.4873767685 E A' (1) + 94 182 0.3854040281 10.4873767732 E A'' (2) + 95 62 0.4176160579 11.3639106647 A1 A' (1) + 96 183 0.4530016191 12.3268007395 E A'' (2) + 97 63 0.4530016192 12.3268007402 E A' (1) + 98 64 0.4604342755 12.5290536003 A1 A' (1) + 99 65 0.4883838558 13.2896003457 E A' (1) + 100 184 0.4883838559 13.2896003486 E A'' (2) + 101 185 0.4955274226 13.4839866809 A2 A'' (2) + 102 66 0.5130236093 13.9600821260 A1 A' (1) + 103 67 0.5139656851 13.9857173130 E A' (1) + 104 186 0.5139656853 13.9857173178 E A'' (2) + 105 68 0.5523867788 15.0312084226 E A' (1) + 106 187 0.5523867788 15.0312084242 E A'' (2) + 107 69 0.6025748905 16.3968963722 E A' (1) + 108 188 0.6025748905 16.3968963731 E A'' (2) + 109 70 0.6089138358 16.5693878443 A1 A' (1) + 110 71 0.6134870647 16.6938317295 E A' (1) + 111 189 0.6134870648 16.6938317309 E A'' (2) + 112 72 0.6472896693 17.6136473630 A1 A' (1) + 113 73 0.6674325954 18.1617642484 E A' (1) + 114 190 0.6674325956 18.1617642536 E A'' (2) + 115 74 0.6765575085 18.4100657550 A1 A' (1) + 116 191 0.6798956709 18.5009017737 A2 A'' (2) + 117 75 0.7294562326 19.8495132188 E A' (1) + 118 192 0.7294562326 19.8495132193 E A'' (2) + 119 76 0.7407371292 20.1564820221 A1 A' (1) + 120 193 0.7490849470 20.3836376907 E A'' (2) + 121 77 0.7490849470 20.3836376912 E A' (1) + 122 78 0.8018881690 21.8204864119 A1 A' (1) + 123 79 0.8352145474 22.7273432702 E A' (1) + 124 194 0.8352145475 22.7273432746 E A'' (2) + 125 80 0.8933632504 24.3096499209 A1 A' (1) + 126 81 0.9068314492 24.6761382421 A1 A' (1) + 127 82 0.9130339733 24.8449175055 E A' (1) + 128 195 0.9130339734 24.8449175071 E A'' (2) + 129 83 0.9413687627 25.6159463225 E A' (1) + 130 196 0.9413687627 25.6159463227 E A'' (2) + 131 84 1.0098746268 27.4800856562 E A' (1) + 132 197 1.0098746269 27.4800856582 E A'' (2) + 133 85 1.0161868852 27.6518509397 A1 A' (1) + 134 198 1.0238336349 27.8599295774 A2 A'' (2) + 135 86 1.0454489225 28.4481114540 A1 A' (1) + 136 87 1.0779358599 29.3321259644 E A' (1) + 137 199 1.0779358599 29.3321259653 E A'' (2) + 138 200 1.1260625594 30.6417200358 A2 A'' (2) + 139 88 1.1306040699 30.7653008209 A1 A' (1) + 140 89 1.1621799599 31.6245244696 E A' (1) + 141 201 1.1621799600 31.6245244718 E A'' (2) + 142 90 1.1843515609 32.2278444034 A1 A' (1) + 143 91 1.1845938048 32.2344361956 E A' (1) + 144 202 1.1845938048 32.2344361957 E A'' (2) + 145 203 1.1952893512 32.5254768086 A2 A'' (2) + 146 92 1.2031140293 32.7383971264 E A' (1) + 147 204 1.2031140294 32.7383971286 E A'' (2) + 148 93 1.2496854045 34.0056686704 E A' (1) + 149 205 1.2496854045 34.0056686706 E A'' (2) + 150 94 1.2713617083 34.5955108836 A1 A' (1) + 151 206 1.2840967557 34.9420491426 E A'' (2) + 152 95 1.2840967557 34.9420491432 E A' (1) + 153 96 1.3172770376 35.8449305134 E A' (1) + 154 207 1.3172770376 35.8449305142 E A'' (2) + 155 97 1.3480575280 36.6825102401 E A' (1) + 156 208 1.3480575281 36.6825102416 E A'' (2) + 157 98 1.3483322239 36.6899850963 A1 A' (1) + 158 99 1.4230449895 38.7230228042 A1 A' (1) + 159 100 1.4302390902 38.9187842362 E A' (1) + 160 209 1.4302390903 38.9187842411 E A'' (2) + 161 101 1.4474547518 39.3872462065 E A' (1) + 162 210 1.4474547519 39.3872462080 E A'' (2) + 163 102 1.4754327241 40.1485655369 A1 A' (1) + 164 103 1.4850922312 40.4114140884 A1 A' (1) + 165 211 1.5255093261 41.5112191532 E A'' (2) + 166 104 1.5255093261 41.5112191534 E A' (1) + 167 212 1.5559994483 42.3408975569 A2 A'' (2) + 168 105 1.5756068212 42.8744413002 E A' (1) + 169 213 1.5756068215 42.8744413074 E A'' (2) + 170 106 1.6412129526 44.6596748955 A1 A' (1) + 171 214 1.6536356704 44.9977142310 A2 A'' (2) + 172 107 1.6621664939 45.2298497393 A1 A' (1) + 173 108 1.6623492662 45.2348232261 E A' (1) + 174 215 1.6623492663 45.2348232288 E A'' (2) + 175 109 1.7084898347 46.4903719266 E A' (1) + 176 216 1.7084898347 46.4903719283 E A'' (2) + 177 110 1.7271800505 46.9989585559 E A' (1) + 178 217 1.7271800506 46.9989585572 E A'' (2) + 179 111 1.7679512517 48.1083993423 E A' (1) + 180 218 1.7679512517 48.1083993426 E A'' (2) + 181 112 1.8470661437 50.2612250004 E A' (1) + 182 219 1.8470661438 50.2612250052 E A'' (2) + 183 113 1.8608419562 50.6360839165 E A' (1) + 184 220 1.8608419564 50.6360839219 E A'' (2) + 185 114 1.8760397604 51.0496371943 A1 A' (1) + 186 221 1.8760595272 51.0501750758 A2 A'' (2) + 187 115 1.9130233158 52.0560108983 A1 A' (1) + 188 116 1.9430516039 52.8731221588 E A' (1) + 189 222 1.9430516039 52.8731221590 E A'' (2) + 190 117 1.9537327888 53.1637719770 E A' (1) + 191 223 1.9537327889 53.1637719786 E A'' (2) + 192 118 2.1004895257 57.1572258110 E A' (1) + 193 224 2.1004895261 57.1572258232 E A'' (2) + 194 119 2.1262874209 57.8592222279 A1 A' (1) + 195 120 2.1863403637 59.4933458794 A1 A' (1) + 196 121 2.2285499780 60.6419278784 E A' (1) + 197 225 2.2285499780 60.6419278788 E A'' (2) + 198 122 2.2852490818 62.1847889298 A1 A' (1) + 199 123 2.3612476047 64.2528138731 E A' (1) + 200 226 2.3612476047 64.2528138732 E A'' (2) + 201 124 2.4775642534 67.4179507971 A1 A' (1) + 202 227 2.6210952506 71.3236277924 A2 A'' (2) + 203 125 2.6849368734 73.0608466662 E A' (1) + 204 228 2.6849368734 73.0608466664 E A'' (2) + 205 126 2.7738982479 75.4816087367 E A' (1) + 206 229 2.7738982479 75.4816087368 E A'' (2) + 207 127 2.8631918755 77.9114118731 A1 A' (1) + 208 128 3.0019656734 81.6876388918 A1 A' (1) + 209 129 3.0862122847 83.9801057315 E A' (1) + 210 230 3.0862122848 83.9801057343 E A'' (2) + 211 130 3.1291857795 85.1494739765 A1 A' (1) + 212 131 3.2071433847 87.2708082603 A1 A' (1) + 213 231 3.5929073651 97.7679798336 A2 A'' (2) + 214 132 3.6012122134 97.9939662426 E A' (1) + 215 232 3.6012122134 97.9939662430 E A'' (2) + 216 133 3.6365395139 98.9552709626 E A' (1) + 217 233 3.6365395139 98.9552709628 E A'' (2) + 218 134 3.6384083858 99.0061255505 A1 A' (1) + 219 135 3.6488688048 99.2907680247 E A' (1) + 220 234 3.6488688048 99.2907680248 E A'' (2) + 221 235 3.6611181352 99.6240892488 E A'' (2) + 222 136 3.6611181352 99.6240892489 E A' (1) + 223 137 3.6725373929 99.9348230497 A1 A' (1) + 224 138 3.7504196558 102.0541071658 A1 A' (1) + 225 236 3.7584924087 102.2737779394 E A'' (2) + 226 139 3.7584924087 102.2737779395 E A' (1) + 227 140 3.7759911536 102.7499429963 E A' (1) + 228 237 3.7759911537 102.7499429971 E A'' (2) + 229 141 3.8031349373 103.4885629017 E A' (1) + 230 238 3.8031349373 103.4885629017 E A'' (2) + 231 239 3.8309711925 104.2460259128 A2 A'' (2) + 232 142 4.0787788473 110.9892150184 A1 A' (1) + 233 143 4.1293223095 112.3645725472 E A' (1) + 234 240 4.1293223096 112.3645725481 E A'' (2) + 235 144 4.1691259476 113.4476846044 A1 A' (1) + 236 145 4.2245758578 114.9565533685 A1 A' (1) + 237 146 4.2694325578 116.1771662310 E A' (1) + 238 241 4.2694325578 116.1771662310 E A'' (2) + 239 147 4.5109144799 122.7482233984 E A' (1) + 240 242 4.5109144800 122.7482233997 E A'' (2) + 241 148 4.6372902203 126.1870821217 A1 A' (1) + 242 243 4.6724765215 127.1445500544 A2 A'' (2) + 243 149 4.8350041687 131.5671521744 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 19.85/ 4.29 seconds. +--executable xvscf finished with status 0 in 4.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337274 AO integrals were read. + 72407051 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48064923 AO integrals were read. + 49891563 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94270904 AO integrals were read. + 98082435 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3628068 1 123 1.7271801 1 + 2 -31.9334480 1 124 1.7679513 1 + 3 -27.4192825 1 125 1.8470661 1 + 4 -27.4092911 1 126 1.8608420 1 + 5 -20.6751151 1 127 1.8760398 1 + 6 -20.6724212 1 128 1.9130233 1 + 7 -20.6724209 1 129 1.9430516 1 + 8 -11.4010657 1 130 1.9537328 1 + 9 -11.4008285 1 131 2.1004895 1 + 10 -11.4008250 1 132 2.1262874 1 + 11 -4.1255746 1 133 2.1863404 1 + 12 -2.7145655 1 134 2.2285500 1 + 13 -2.7026454 1 135 2.2852491 1 + 14 -1.5075106 1 136 2.3612476 1 + 15 -1.5052756 1 137 2.4775643 1 + 16 -1.5052195 1 138 2.6849369 1 + 17 -0.8443391 1 139 2.7738982 1 + 18 -0.8100886 1 140 2.8631919 1 + 19 -0.8059654 1 141 3.0019657 1 + 20 -0.7079727 1 142 3.0862123 1 + 21 -0.6599487 1 143 3.1291858 1 + 22 -0.6443579 1 144 3.2071434 1 + 23 -0.6397061 1 145 3.6012122 1 + 24 -0.6333017 1 146 3.6365395 1 + 25 -0.6187576 1 147 3.6384084 1 + 26 -0.6028724 1 148 3.6488688 1 + 27 -0.4963492 1 149 3.6611181 1 + 28 -0.3403142 1 150 3.6725374 1 + 29 -27.4092911 2 151 3.7504197 1 + 30 -20.6724212 2 152 3.7584924 1 + 31 -11.4008250 2 153 3.7759912 1 + 32 -2.7026454 2 154 3.8031349 1 + 33 -1.5052756 2 155 4.0787788 1 + 34 -0.8100886 2 156 4.1293223 1 + 35 -0.6599487 2 157 4.1691259 1 + 36 -0.6443579 2 158 4.2245759 1 + 37 -0.6345501 2 159 4.2694326 1 + 38 -0.6333017 2 160 4.5109145 1 + 39 -0.6187576 2 161 4.6372902 1 + 40 -0.4963492 2 162 4.8350042 1 + 41 -0.3403142 2 163 0.0307862 2 + 42 0.0084262 1 164 0.0817347 2 + 43 0.0270327 1 165 0.0859463 2 + 44 0.0307862 1 166 0.1099431 2 + 45 0.0372441 1 167 0.1175358 2 + 46 0.0817347 1 168 0.1277317 2 + 47 0.0818387 1 169 0.1407144 2 + 48 0.0859463 1 170 0.1435016 2 + 49 0.0940476 1 171 0.1524941 2 + 50 0.1099431 1 172 0.1550700 2 + 51 0.1175358 1 173 0.1740886 2 + 52 0.1223897 1 174 0.1821570 2 + 53 0.1374735 1 175 0.2322680 2 + 54 0.1407144 1 176 0.2545426 2 + 55 0.1435016 1 177 0.2999407 2 + 56 0.1447625 1 178 0.3221595 2 + 57 0.1550700 1 179 0.3563917 2 + 58 0.1740886 1 180 0.3601850 2 + 59 0.1821570 1 181 0.3797944 2 + 60 0.2090187 1 182 0.3854040 2 + 61 0.2322680 1 183 0.4530016 2 + 62 0.2375351 1 184 0.4883839 2 + 63 0.2520009 1 185 0.4955274 2 + 64 0.2545426 1 186 0.5139657 2 + 65 0.2716660 1 187 0.5523868 2 + 66 0.2999407 1 188 0.6025749 2 + 67 0.3053993 1 189 0.6134871 2 + 68 0.3221595 1 190 0.6674326 2 + 69 0.3289586 1 191 0.6798957 2 + 70 0.3414823 1 192 0.7294562 2 + 71 0.3601850 1 193 0.7490849 2 + 72 0.3796711 1 194 0.8352145 2 + 73 0.3797944 1 195 0.9130340 2 + 74 0.3854040 1 196 0.9413688 2 + 75 0.4176161 1 197 1.0098746 2 + 76 0.4530016 1 198 1.0238336 2 + 77 0.4604343 1 199 1.0779359 2 + 78 0.4883839 1 200 1.1260626 2 + 79 0.5130236 1 201 1.1621800 2 + 80 0.5139657 1 202 1.1845938 2 + 81 0.5523868 1 203 1.1952894 2 + 82 0.6025749 1 204 1.2031140 2 + 83 0.6089138 1 205 1.2496854 2 + 84 0.6134871 1 206 1.2840968 2 + 85 0.6472897 1 207 1.3172770 2 + 86 0.6674326 1 208 1.3480575 2 + 87 0.6765575 1 209 1.4302391 2 + 88 0.7294562 1 210 1.4474548 2 + 89 0.7407371 1 211 1.5255093 2 + 90 0.7490849 1 212 1.5559994 2 + 91 0.8018882 1 213 1.5756068 2 + 92 0.8352145 1 214 1.6536357 2 + 93 0.8933633 1 215 1.6623493 2 + 94 0.9068314 1 216 1.7084898 2 + 95 0.9130340 1 217 1.7271801 2 + 96 0.9413688 1 218 1.7679513 2 + 97 1.0098746 1 219 1.8470661 2 + 98 1.0161869 1 220 1.8608420 2 + 99 1.0454489 1 221 1.8760595 2 + 100 1.0779359 1 222 1.9430516 2 + 101 1.1306041 1 223 1.9537328 2 + 102 1.1621800 1 224 2.1004895 2 + 103 1.1843516 1 225 2.2285500 2 + 104 1.1845938 1 226 2.3612476 2 + 105 1.2031140 1 227 2.6210953 2 + 106 1.2496854 1 228 2.6849369 2 + 107 1.2713617 1 229 2.7738982 2 + 108 1.2840968 1 230 3.0862123 2 + 109 1.3172770 1 231 3.5929074 2 + 110 1.3480575 1 232 3.6012122 2 + 111 1.3483322 1 233 3.6365395 2 + 112 1.4230450 1 234 3.6488688 2 + 113 1.4302391 1 235 3.6611181 2 + 114 1.4474548 1 236 3.7584924 2 + 115 1.4754327 1 237 3.7759912 2 + 116 1.4850922 1 238 3.8031349 2 + 117 1.5255093 1 239 3.8309712 2 + 118 1.5756068 1 240 4.1293223 2 + 119 1.6412130 1 241 4.2694326 2 + 120 1.6621665 1 242 4.5109145 2 + 121 1.6623493 1 243 4.6724765 2 + 122 1.7084898 1 +------------------------------------------------------------------------ + -261.36280676890681 -31.933448007893656 -27.419282462413854 -27.409291074181485 -20.675115091052209 -20.672421235921124 -20.672420886945147 -11.401065688967886 -11.400828495888330 -11.400825045816489 -4.1255746426186004 -2.7145654959797896 -2.7026453784649771 -1.5075105617611626 -1.5052756458052865 -1.5052195459900242 -0.84433909319314182 -0.81008862251011970 -0.80596535779445799 -0.70797274891743212 -0.65994867640498300 -0.64435787568394842 -0.63970610526804228 -0.63330174701192732 -0.61875762982559346 -0.60287240527840535 -0.49634920680502953 -0.34031420312511074 -27.409291074182438 -20.672421235921441 -11.400825045816514 -2.7026453784645961 -1.5052756458057552 -0.81008862251043201 -0.65994867640507549 -0.64435787568366054 -0.63455013647059377 -0.63330174701188346 -0.61875762982563443 -0.49634920680514222 -0.34031420312392197 8.4262288619074872E-003 2.7032691283880108E-002 3.0786211704219531E-002 3.7244129098436447E-002 8.1734726721779533E-002 8.1838693504486748E-002 8.5946303104847785E-002 9.4047586876176772E-002 0.10994313266690847 0.11753578960969245 0.12238972039190225 0.13747348808324009 0.14071436403894139 0.14350163187781609 0.14476247958289731 0.15507003702752725 0.17408858033991978 0.18215698545096148 0.20901868200553531 0.23226803406754526 0.23753510619264179 0.25200089383784935 0.25454261080833623 0.27166595127749876 0.29994072441707520 0.30539931236783757 0.32215948048928339 0.32895856242739757 0.34148225146637023 0.36018498357330164 0.37967110607441312 0.37979436375000969 0.38540402795266149 0.41761605786857481 0.45300161917446458 0.46043427546876531 0.48838385576940591 0.51302360930240676 0.51396568514702290 0.55238677878383680 0.60257489048570223 0.60891383582899106 0.61348706473564441 0.64728966932867327 0.66743259544876365 0.67655750846620266 0.72945623260017234 0.74073712923024093 0.74908494697267847 0.80188816904842386 0.83521454738827761 0.89336325035445430 0.90683144915387393 0.91303397332952019 0.94136876269692171 1.0098746268156020 1.0161868852163103 1.0454489224530956 1.0779358599029567 1.1306040699476545 1.1621799599338054 1.1843515608760202 1.1845938047971838 1.2031140293431446 1.2496854044697456 1.2713617082614777 1.2840967557408884 1.3172770375735454 1.3480575280153850 1.3483322239438411 1.4230449894816939 1.4302390901672308 1.4474547518408938 1.4754327241201919 1.4850922312301782 1.5255093261233574 1.5756068212307641 1.6412129526455199 1.6621664938673142 1.6623492661570713 1.7084898346848483 1.7271800505345003 1.7679512516936304 1.8470661436654987 1.8608419561840304 1.8760397604155239 1.9130233157590355 1.9430516038676597 1.9537327887913523 2.1004895256831024 2.1262874208710967 2.1863403636940060 2.2285499780353977 2.2852490818169837 2.3612476046748467 2.4775642533901894 2.6849368733763770 2.7738982479195440 2.8631918755412062 3.0019656733750484 3.0862122846523996 3.1291857795269973 3.2071433847169279 3.6012122133654008 3.6365395139244656 3.6384083857535141 3.6488688048360203 3.6611181351747550 3.6725373929232612 3.7504196558359721 3.7584924087135168 3.7759911536246769 3.8031349373326457 4.0787788473276692 4.1293223095443308 4.1691259476494871 4.2245758577815780 4.2694325578088552 4.5109144799451171 4.6372902203002901 4.8350041686743621 3.0786211703744550E-002 8.1734726785401404E-002 8.5946303113801165E-002 0.10994313266897843 0.11753578961313768 0.12773169634378326 0.14071436407902085 0.14350163188278356 0.15249411783341607 0.15507003703855177 0.17408858035284580 0.18215698563224134 0.23226803423325079 0.25454261095213015 0.29994072445426451 0.32215948051934712 0.35639172732527719 0.36018498357798340 0.37979436382435239 0.38540402812401503 0.45300161914886578 0.48838385587571786 0.49552742257484250 0.51396568532428388 0.55238677884422949 0.60257489051692015 0.61348706478886128 0.66743259563797386 0.67989567092989023 0.72945623261772607 0.74908494695243155 0.83521454754926172 0.91303397338836723 0.94136876270135661 1.0098746268892693 1.0238336349102239 1.0779358599340056 1.1260625593828415 1.1621799600156035 1.1845938048007285 1.1952893511699536 1.2031140294266698 1.2496854044784558 1.2840967557210914 1.3172770376015930 1.3480575280704095 1.4302390903486213 1.4474547518961631 1.5255093261161714 1.5559994482648882 1.5756068214954482 1.6536356703944701 1.6623492662562627 1.7084898347480284 1.7271800505800872 1.7679512517028273 1.8470661438406843 1.8608419563817720 1.8760595271968563 1.9430516038751553 1.9537327888518348 2.1004895261285514 2.2285499780489162 2.3612476046759552 2.6210952506162655 2.6849368733823415 2.7738982479226881 3.0862122847566331 3.5929073651444248 3.6012122133770674 3.6365395139291445 3.6488688048416202 3.6611181351712747 3.7584924087110072 3.7759911536561943 3.8031349373331840 3.8309711924752015 4.1293223095786207 4.2694325578109948 4.5109144799918353 4.6724765215128476 + @CHECKOUT-I, Total execution time (CPU/WALL): 904.62/ 190.44 seconds. +--executable xvtran finished with status 0 in 190.55 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306262 + PPPH 85169475 + PPHH 17236923 + PHPH 8881756 + PHHH 3597996 + HHHH 188637 + + TOTAL 220381049 + @CHECKOUT-I, Total execution time (CPU/WALL): 27.74/ 25.31 seconds. +--executable xintprc finished with status 0 in 25.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.54/ 6.54 seconds. +--executable xfillfc finished with status 0 in 6.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 26 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00101 2.00101 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96259 1.96259 1.96258 + 1.96126 1.95089 1.93934 1.93934 1.93846 1.93846 1.93635 1.93555 + 1.93555 1.93115 1.92989 1.92989 1.91393 1.90342 1.90342 1.87244 + 1.87244 0.12266 0.12266 0.10357 0.10357 0.08821 0.08009 0.07080 + 0.06826 0.06826 0.02826 0.02671 0.02671 0.02441 0.02380 0.02380 + 0.02135 0.01809 0.01809 0.01308 0.01300 0.01300 0.01255 0.01240 + 0.01052 0.01011 0.01011 0.00936 0.00936 0.00906 0.00906 0.00894 + 0.00876 0.00876 0.00843 0.00834 0.00834 0.00769 0.00769 0.00765 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00522 0.00518 0.00518 0.00472 0.00426 + 0.00426 0.00407 0.00379 0.00379 0.00329 0.00329 0.00319 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00242 0.00232 0.00232 + 0.00210 0.00210 0.00209 0.00205 0.00205 0.00172 0.00158 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00103 0.00102 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00074 0.00074 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 976.87/ 141.12 seconds. +--executable xdens finished with status 0 in 141.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.06/ 42.02 seconds. +--executable xanti finished with status 0 in 42.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 965.09/ 32.07 seconds. +--executable xbcktrn finished with status 0 in 32.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3451938694 + FE#1 y -0.0000000001 + C #2 x 1.3531165235 + C #2 y 0.0000000000 + C #3 x 0.1150210994 + C #3 y 1.4858345897 + C #3 z -2.5735410010 + C #4 x 0.0575105497 + C #4 y -1.4858345896 + O #5 x -1.7038510254 + O #5 y 0.0000000000 + O #6 x -0.1113273444 + O #6 y -1.7178914402 + O #6 z 2.9754752563 + O #7 x -0.0556636722 + O #7 y 1.7178914401 + + + FE#1 0.3451938694 -0.0000000001 0.0000000000 + C #2 1.3531165235 0.0000000000 0.0000000000 + C #3 1 0.0575105497 0.7429172948 -1.2867705005 + C #3 2 0.0575105497 0.7429172948 1.2867705005 + C #4 0.0575105497 -1.4858345896 0.0000000000 + O #5 -1.7038510254 0.0000000000 0.0000000000 + O #6 1 -0.0556636722 -0.8589457201 1.4877376282 + O #6 2 -0.0556636722 -0.8589457201 -1.4877376282 + O #7 -0.0556636722 1.7178914401 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -39.6513362130 + FE#1 y 0.0000000015 + C #2 x 0.2388159802 + C #2 y -0.0000000019 + C #3 x -9.7685870961 + C #3 y -0.8956459841 + C #3 z 1.5513043543 + C #4 x -4.8842935482 + C #4 y 0.8956459828 + O #5 x 58.3013256897 + O #5 y 0.0000000001 + O #6 x -2.8239498748 + O #6 y 55.3285959457 + O #6 z -95.8319392904 + O #7 x -1.4119749377 + O #7 y -55.3285959441 + + + FE#1 -39.6513362130 0.0000000015 0.0000000000 + C #2 0.2388159802 -0.0000000019 0.0000000000 + C #3 1 -4.8842935480 -0.4478229920 0.7756521772 + C #3 2 -4.8842935480 -0.4478229920 -0.7756521772 + C #4 -4.8842935482 0.8956459828 0.0000000000 + O #5 58.3013256897 0.0000000001 0.0000000000 + O #6 1 -1.4119749374 27.6642979729 -47.9159696452 + O #6 2 -1.4119749374 27.6642979729 47.9159696452 + O #7 -1.4119749377 -55.3285959441 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1342441164 + FE#1 y -0.0000000001 + C #2 x 1.0384068240 + C #2 y 0.0000000000 + C #3 x -0.0082386270 + C #3 y 1.0029325633 + C #3 z -1.7371301562 + C #4 x -0.0041193134 + C #4 y -1.0029325630 + O #5 x -0.8066709301 + O #5 y -0.0000000000 + O #6 x -0.0567558914 + O #6 y -0.8009857455 + O #6 z 1.3873480073 + O #7 x -0.0283779457 + O #7 y 0.8009857453 + + + FE#1 -0.1342441164 -0.0000000001 0.0000000000 + C #2 1.0384068240 0.0000000000 0.0000000000 + C #3 1 -0.0041193135 0.5014662816 -0.8685650781 + C #3 2 -0.0041193135 0.5014662816 0.8685650781 + C #4 -0.0041193134 -1.0029325630 0.0000000000 + O #5 -0.8066709301 -0.0000000000 0.0000000000 + O #6 1 -0.0283779457 -0.4004928727 0.6936740037 + O #6 2 -0.0283779457 -0.4004928727 -0.6936740037 + O #7 -0.0283779457 0.8009857453 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.01752792 -5.12804535 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.36 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.3739078928 + FE#1 y -0.0000000013 + C #2 x 6.4597868845 + C #2 y 0.0000000018 + C #3 x 4.4429528714 + C #3 y 5.8686376349 + C #3 z -10.1647785590 + C #4 x 2.2214764358 + C #4 y -5.8686376339 + O #5 x -34.0867761353 + O #5 y -0.0000000001 + O #6 x 1.0591013670 + O #6 y -32.1544120073 + O #6 z 55.6930752851 + O #7 x 0.5295506838 + O #7 y 32.1544120059 + + + FE#1 19.3739078928 -0.0000000013 0.0000000000 + C #2 6.4597868845 0.0000000018 0.0000000000 + C #3 1 2.2214764357 2.9343188174 -5.0823892795 + C #3 2 2.2214764357 2.9343188174 5.0823892795 + C #4 2.2214764358 -5.8686376339 0.0000000000 + O #5 -34.0867761353 -0.0000000001 0.0000000000 + O #6 1 0.5295506835 -16.0772060037 27.8465376426 + O #6 2 0.5295506835 -16.0772060037 -27.8465376426 + O #7 0.5295506838 32.1544120059 0.0000000000 + + + Evaluation of 2e integral derivatives required 2083.59 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0000018552 + FE#1 y 0.0000000000 + C #2 x 0.0000083984 + C #2 y 0.0000000000 + C #3 x -0.0000005560 + C #3 y -0.0000016820 + C #3 z 0.0000029134 + C #4 x -0.0000002780 + C #4 y 0.0000016820 + O #5 x -0.0000059804 + O #5 y 0.0000000000 + O #6 x 0.0000001808 + O #6 y 0.0000013676 + O #6 z -0.0000023688 + O #7 x 0.0000000904 + O #7 y -0.0000013676 + + + FE#1 -0.0000018552 0.0000000000 0.0000000000 + C #2 0.0000083984 0.0000000000 0.0000000000 + C #3 1 -0.0000002780 -0.0000008410 0.0000014567 + C #3 2 -0.0000002780 -0.0000008410 -0.0000014567 + C #4 -0.0000002780 0.0000016820 0.0000000000 + O #5 -0.0000059804 0.0000000000 0.0000000000 + O #6 1 0.0000000904 0.0000006838 -0.0000011844 + O #6 2 0.0000000904 0.0000006838 0.0000011844 + O #7 0.0000000904 -0.0000013676 0.0000000000 + + + Molecular gradient norm 0.116E-04 + + Total dipole moment + ------------------- + + au Debye + + x -0.54902973 -1.39549462 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2087.91/ 177.89 seconds. +--executable xvdint finished with status 0 in 178.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + @GTFLGS-W, Option TRUE for keyword LOCK_ORBOCC not known. Default used. + JODA beginning optimization cycle # 12. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000001855201866 0.000000000000587 0.000000000000000 + 0.000008398378909 0.000000000000056 0.000000000000000 + -0.000000277991445 -0.000000841023440 0.000001456695310 + -0.000000277991445 -0.000000841023440 -0.000001456695310 + -0.000000277991336 0.000001682046658 0.000000000000000 + -0.000005980435624 0.000000000000004 0.000000000000000 + 0.000000090410879 0.000000683804485 -0.000001184384068 + 0.000000090410879 0.000000683804485 0.000001184384068 + 0.000000090410758 -0.000001367609022 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .27490E-06. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.320796398798163 0.000008398378941 + [rFeCE] 3.481961272698187 -0.000001675359500 + [aCAxC] 1.593319337855694 0.000000824708858 + [rFeCE] 3.481961272698187 -0.000001675359500 + [aCAxC] 1.593319337855694 0.000000824708858 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.481961272698187 -0.000001675359500 + [aCAxC] 1.593319337855694 0.000000824708858 + [dnC ] -2.094395102393196 -0.000000000000273 + [rFeOA] 5.519624815107265 -0.000005980435592 + [aCAxC] 1.593319337855694 0.000000824708858 + [d0 ] 0.000000000000000 -0.000000000000021 + [rFeOE] 5.673567346096254 0.000001367430922 + [aCAxO] 1.572737088145911 -0.000000528009988 + [d0 ] 0.000000000000000 -0.000000000000021 + [rFeOE] 5.673567346096253 0.000001367430922 + [aCAxO] 1.572737088145911 -0.000000528009988 + [d0 ] -0.000000000000000 -0.000000000000021 + [rFeOE] 5.673567346096253 0.000001367430922 + [aCAxO] 1.572737088145911 -0.000000528009988 + [d0 ] 0.000000000000000 -0.000000000000021 + 11 -1 0 **** + Hessian from cycle 11 read. + BFGS update using last two gradients and previous step. + Optimization cycle 12. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.181365 0.019408 0.033838 -0.986627 -0.032884 + rFeCE 0.019408 1.192311 -0.225279 -0.030924 -1.031513 + aCAxC 0.033838 -0.225279 0.949111 -0.009356 0.190184 + rFeOA -0.986627 -0.030924 -0.009356 1.031079 0.024576 + rFeOE -0.032884 -1.031513 0.190184 0.024576 1.062988 + aCAxO -0.025838 0.223549 -0.643102 0.003070 -0.204965 + + aCAxO + rFeCA -0.025838 + rFeCE 0.223549 + aCAxC -0.643102 + rFeOA 0.003070 + rFeOE -0.204965 + aCAxO 0.553921 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.094175 0.212306 0.638991 0.036649 0.726711 + rFeCE 0.213150 0.609884 -0.233157 -0.291341 -0.069095 + aCAxC 0.544547 -0.213257 -0.024240 -0.745515 0.089007 + rFeOA 0.099810 0.225871 0.690266 -0.056530 -0.671481 + rFeOE 0.273811 0.627773 -0.245503 0.289698 0.059952 + aCAxO 0.751154 -0.303929 0.001392 0.520447 -0.068660 + + 6 + rFeCA 0.091080 + rFeCE 0.662264 + aCAxC -0.306084 + rFeOA -0.092040 + rFeOE -0.618982 + aCAxO 0.260411 + The eigenvalues of the Hessian matrix: + 0.07360 0.09322 0.11978 1.23375 2.09504 2.35540 + Gradients along Hessian eigenvectors: + 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00001. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0000083984 -0.0000059423 1.7572897676 1.7572838254 + rFeCE -0.0000016754 0.0000006159 1.8425745457 1.8425751616 + aCAxC 0.0000008247 -0.0000951160 91.2904734757 91.2903783598 + rFeOA -0.0000059804 -0.0000025868 2.9208596505 2.9208570637 + rFeOE 0.0000013674 -0.0000001941 3.0023225293 3.0023223352 + aCAxO -0.0000005280 -0.0001240144 90.1111974345 90.1110734200 +-------------------------------------------------------------------------- + Minimum force: 0.000000528 / RMS force: 0.000004319 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.75729 0.00000 + C [ 3] 1.84257 2.57468 0.00000 + C [ 4] 1.84257 2.57468 3.19062 0.00000 + C [ 5] 1.84257 2.57468 3.19062 3.19062 0.00000 + O [ 6] 2.92086 1.16357 3.48840 3.48840 3.48840 + O [ 7] 3.00232 3.48174 1.16076 4.23546 4.23546 + O [ 8] 3.00232 3.48174 4.23546 1.16076 4.23546 + O [ 9] 3.00232 3.48174 4.23546 4.23546 1.16076 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19278 0.00000 + O [ 8] 4.19278 5.20017 0.00000 + O [ 9] 4.19278 5.20017 5.20017 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCA= 1.757283825352521 +rFeCE= 1.842575161566255 +aCAxC= 91.290378359751784 +dC = 120.000000000000043 +dnC = -120.000000000000043 +rFeOA= 2.920857063698487 +d0 = 0.000000000000000 +rFeOE= 3.002322335242434 +aCAxO= 90.111073420035723 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 28-13 +LOCK_ORBOCC = TRUE +SCF_DAMPING = 500 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density -0.7431402 0.0000000 -0.0000000 + Electron density 2.5776562 0.0000000 -0.0000000 + Electron density -0.8215578 1.7405391 -3.0147021 + Electron density -0.8215578 1.7405391 3.0147021 + Electron density -0.8215578 -3.4810781 0.0000000 + Electron density 4.7764846 0.0000000 -0.0000000 + Electron density -0.7541512 2.8367783 -4.9134442 + Electron density -0.7541512 2.8367783 4.9134442 + Electron density -0.7541512 -5.6735567 0.0000000 + Field gradient -0.7431402 0.0000000 -0.0000000 + Field gradient 2.5776562 0.0000000 -0.0000000 + Field gradient -0.8215578 1.7405391 -3.0147021 + Field gradient -0.8215578 1.7405391 3.0147021 + Field gradient -0.8215578 -3.4810781 0.0000000 + Field gradient 4.7764846 0.0000000 -0.0000000 + Field gradient -0.7541512 2.8367783 -4.9134442 + Field gradient -0.7541512 2.8367783 4.9134442 + Field gradient -0.7541512 -5.6735567 0.0000000 + Potential -0.7431402 0.0000000 -0.0000000 + Potential 2.5776562 0.0000000 -0.0000000 + Potential -0.8215578 1.7405391 -3.0147021 + Potential -0.8215578 1.7405391 3.0147021 + Potential -0.8215578 -3.4810781 0.0000000 + Potential 4.7764846 0.0000000 -0.0000000 + Potential -0.7541512 2.8367783 -4.9134442 + Potential -0.7541512 2.8367783 4.9134442 + Potential -0.7541512 -5.6735567 0.0000000 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 8.19/ 7.18 seconds. +--executable xvprop finished with status 0 in 7.20 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 28 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = -0.7144129646 Y = 0.0000000000 Z = 0.0000000000 + Components of second moment + XX = 304.9518527605 YY = 543.7413722650 ZZ = 543.7413722650 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 5.9995233567 YY = -2.9997616783 ZZ = -2.9997616784 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = -45.4855368871 YYY = 55.3391275543 ZZZ = 0.0000000000 + XXY = -0.0000000000 XXZ = -0.0000000000 XYY = 22.7427684435 + YYZ = -0.0000000000 XZZ = 22.7427684435 YZZ = -55.3391275542 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7552652758 p**4 = -35.8016279375 Total = -9.0463626617 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.8054649117 + 3 121.6889657652 + 5 121.6889657652 + 4 121.6889657652 + 6 297.8638317601 + 7 297.8864398996 + 9 297.8864398996 + 8 297.8864398996 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 2.4400135665 YY = -1.2200067814 ZZ = -1.2200067813 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.9933620116 YY = 0.4966810058 ZZ = 0.4966810058 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.5135714137 YY = 0.0804321541 ZZ = -0.5940035677 + XY = -0.0308759211 XZ = 0.0534786641 YZ = 0.5840784683 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.5135714137 YY = 0.0804321541 ZZ = -0.5940035677 + XY = -0.0308759211 XZ = -0.0534786641 YZ = -0.5840784683 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.5135714137 YY = -0.9312214286 ZZ = 0.4176500149 + XY = 0.0617518423 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = -0.0899241780 YY = 0.0449620891 ZZ = 0.0449620891 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.4366526155 YY = -0.2532364471 ZZ = -0.1834161683 + XY = -0.0159516939 XZ = 0.0276291442 YZ = -0.0604661351 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.4366526155 YY = -0.2532364471 ZZ = -0.1834161683 + XY = -0.0159516939 XZ = -0.0276291442 YZ = 0.0604661351 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.4366526155 YY = -0.1485060289 ZZ = -0.2881465865 + XY = 0.0319033877 XZ = -0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6688709255 + 2 -14.5998600326 + 3 -14.5947061503 + 5 -14.5947061503 + 4 -14.5947061503 + 6 -22.2304891739 + 7 -22.2337928739 + 9 -22.2337928739 + 8 -22.2337928739 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = -0.5490297313 Y = 0.0000000000 Z = 0.0000000000 + Components of second moment + XX = 305.2189662410 YY = 542.3431647702 ZZ = 542.3431647702 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = 4.3342023814 YY = -2.1671011907 ZZ = -2.1671011907 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = -35.2705056060 YYY = 36.8165657867 ZZZ = 0.0000000000 + XXY = 0.0000000001 XXZ = -0.0000000000 XYY = 17.6352528030 + YYZ = 0.0000000000 XZZ = 17.6352528030 YZZ = -36.8165657868 + XYZ = -0.0000000000 + Relativistic correction to the energy + Darwin = 26.7557641816 p**4 = -35.8033591668 Total = -9.0475949851 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.4569906465 + 3 121.5205044684 + 5 121.5205044684 + 4 121.5205044684 + 6 297.8296158216 + 7 297.8704384042 + 9 297.8704384042 + 8 297.8704384042 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = 3.0207983687 YY = -1.5103991825 ZZ = -1.5103991824 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = -0.6048831738 YY = 0.3024415869 ZZ = 0.3024415869 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = 0.3753552339 YY = 0.0430934958 ZZ = -0.4184487296 + XY = -0.0241295840 XZ = 0.0417936655 YZ = 0.3997072921 + Z-matrix center 5: + Atomic charge is 6 + XX = 0.3753552339 YY = 0.0430934958 ZZ = -0.4184487296 + XY = -0.0241295840 XZ = -0.0417936655 YZ = -0.3997072921 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.3753552339 YY = -0.6492198423 ZZ = 0.2738646085 + XY = 0.0482591680 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 8 + XX = 0.0301232210 YY = -0.0150616105 ZZ = -0.0150616105 + XY = -0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.3313942024 YY = -0.1618455278 ZZ = -0.1695486745 + XY = -0.0067869701 XZ = 0.0117553771 YZ = 0.0066711207 + Z-matrix center 9: + Atomic charge is 8 + XX = 0.3313942024 YY = -0.1618455278 ZZ = -0.1695486745 + XY = -0.0067869701 XZ = -0.0117553771 YZ = -0.0066711207 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.3313942024 YY = -0.1734002478 ZZ = -0.1579939545 + XY = 0.0135739403 XZ = -0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6502002535 + 2 -14.6201014223 + 3 -14.6318111007 + 5 -14.6318111007 + 4 -14.6318111007 + 6 -22.2156815510 + 7 -22.2139253972 + 9 -22.2139253972 + 8 -22.2139253972 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99997969 + 1 S 1.99952643 + 1 S 2.04851960 + 1 S 0.63058768 + 1 S 0.00283338 + 1 S 0.21402384 + 1 S -0.03116201 + 1 P 1.99994155 + 1 P 2.00449105 + 1 P 0.43621387 + 1 P -0.61827773 + 1 P 0.12480718 + 1 P -0.00114051 + 1 P 1.99996762 + 1 P 2.02221206 + 1 P 0.42413053 + 1 P -0.36764552 + 1 P 0.31824567 + 1 P -0.00208788 + 1 P 1.99996762 + 1 P 2.02221206 + 1 P 0.42413053 + 1 P -0.36764552 + 1 P 0.31824567 + 1 P -0.00208788 + 1 D 0.16492902 + 1 D 0.02125885 + 1 D -0.03855947 + 1 D -0.00150163 + 1 D 1.82597243 + 1 D 0.00569453 + 1 D -0.00726069 + 1 D -0.00648801 + 1 D 1.82597243 + 1 D 0.00569453 + 1 D -0.00726069 + 1 D -0.00648801 + 1 D 0.75557894 + 1 D 0.01635998 + 1 D -0.05554986 + 1 D -0.01543267 + 1 D 1.42869338 + 1 D 0.02209054 + 1 D -0.09181998 + 1 D -0.03011453 + 1 D 0.75557894 + 1 D 0.01635998 + 1 D -0.05554986 + 1 D -0.01543267 + 1 F 0.00064793 + 1 F 0.00342374 + 1 F 0.00083551 + 1 F 0.00451740 + 1 F 0.00083551 + 1 F 0.00451740 + 1 F 0.00054014 + 1 F 0.00430112 + 1 F 0.00010839 + 1 F 0.00346662 + 1 F 0.00054014 + 1 F 0.00430112 + 1 F 0.00052951 + 1 F 0.00340035 + 1 F 0.00011691 + 1 F 0.01144205 + 1 F 0.00117077 + 1 F 0.00794235 + 1 F 0.00017822 + 1 F 0.00456692 + 2 S 2.00660161 + 2 S 1.65815657 + 2 S -0.09776460 + 2 S -0.14411486 + 2 P 1.22890648 + 2 P -0.34422753 + 2 P -0.05695092 + 2 P 0.63802162 + 2 P -0.12442638 + 2 P -0.01870493 + 2 P 0.63802162 + 2 P -0.12442638 + 2 P -0.01870493 + 2 D 0.02299607 + 2 D -0.01809982 + 2 D 0.05845302 + 2 D 0.01612835 + 2 D 0.05845302 + 2 D 0.01612835 + 2 D 0.00617822 + 2 D -0.00300489 + 2 D 0.00085841 + 2 D 0.00304014 + 2 D 0.00617822 + 2 D -0.00300489 + 3 S 2.00646648 + 5 S 2.00646648 + 3 S 1.65752938 + 5 S 1.65752938 + 3 S -0.07896174 + 5 S -0.07896174 + 3 S -0.14833256 + 5 S -0.14833256 + 3 P 0.60975574 + 5 P 0.60975574 + 3 P -0.12012734 + 5 P -0.12012734 + 3 P 0.00829479 + 5 P 0.00829479 + 3 P 0.81478263 + 5 P 0.81478263 + 3 P -0.15329514 + 5 P -0.15329514 + 3 P 0.00745668 + 5 P 0.00745668 + 3 P 1.08749074 + 5 P 1.08749074 + 3 P -0.28609543 + 5 P -0.28609543 + 3 P -0.00666622 + 5 P -0.00666622 + 3 D 0.00642251 + 5 D 0.00642251 + 3 D -0.00481604 + 5 D -0.00481604 + 3 D 0.01244216 + 5 D 0.01244216 + 3 D -0.00183284 + 5 D -0.00183284 + 3 D 0.03655694 + 5 D 0.03655694 + 3 D -0.00638954 + 5 D -0.00638954 + 3 D 0.02343128 + 5 D 0.02343128 + 3 D 0.01154867 + 5 D 0.01154867 + 3 D 0.03857303 + 5 D 0.03857303 + 3 D -0.00553861 + 5 D -0.00553861 + 3 D 0.03326263 + 5 D 0.03326263 + 3 D 0.00417654 + 5 D 0.00417654 + 4 S 2.00646648 + 4 S 1.65752938 + 4 S -0.07896174 + 4 S -0.14833256 + 4 P 0.60975574 + 4 P -0.12012734 + 4 P 0.00829479 + 4 P 1.22384479 + 4 P -0.35249558 + 4 P -0.01372767 + 4 P 0.67842858 + 4 P -0.08689499 + 4 P 0.01451813 + 4 D 0.00642251 + 4 D -0.00481604 + 4 D 0.04861432 + 4 D -0.00866789 + 4 D 0.00038478 + 4 D 0.00044551 + 4 D 0.02699609 + 4 D -0.01726341 + 4 D 0.06093746 + 4 D 0.02996916 + 4 D 0.00733338 + 4 D -0.00251914 + 6 S 2.00287717 + 6 S 1.84167601 + 6 S -0.00518020 + 6 S 0.09902278 + 6 P 1.52522117 + 6 P -0.21331852 + 6 P 0.00367166 + 6 P 1.50863533 + 6 P 0.02540049 + 6 P 0.03152717 + 6 P 1.50863533 + 6 P 0.02540049 + 6 P 0.03152717 + 6 D 0.00703381 + 6 D 0.00180340 + 6 D 0.00615876 + 6 D 0.01418869 + 6 D 0.00615876 + 6 D 0.01418869 + 6 D 0.00175934 + 6 D 0.00042346 + 6 D 0.00000178 + 6 D -0.00005479 + 6 D 0.00175934 + 6 D 0.00042346 + 7 S 2.00287199 + 9 S 2.00287199 + 7 S 1.84284579 + 9 S 1.84284579 + 7 S -0.00240075 + 9 S -0.00240075 + 7 S 0.12629253 + 9 S 0.12629253 + 7 P 1.45137028 + 9 P 1.45137028 + 7 P 0.02597893 + 9 P 0.02597893 + 7 P 0.03355646 + 9 P 0.03355646 + 7 P 1.55015473 + 9 P 1.55015473 + 7 P -0.03825631 + 9 P -0.03825631 + 7 P 0.01967808 + 9 P 0.01967808 + 7 P 1.53790109 + 9 P 1.53790109 + 7 P -0.15547447 + 9 P -0.15547447 + 7 P 0.00272647 + 9 P 0.00272647 + 7 D 0.00174152 + 9 D 0.00174152 + 7 D 0.00036537 + 9 D 0.00036537 + 7 D 0.00160977 + 9 D 0.00160977 + 7 D 0.00348244 + 9 D 0.00348244 + 7 D 0.00481723 + 9 D 0.00481723 + 7 D 0.01043972 + 9 D 0.01043972 + 7 D 0.00235042 + 9 D 0.00235042 + 7 D 0.00482272 + 9 D 0.00482272 + 7 D 0.00745003 + 9 D 0.00745003 + 7 D 0.00458136 + 9 D 0.00458136 + 7 D 0.00497658 + 9 D 0.00497658 + 7 D 0.00540698 + 9 D 0.00540698 + 8 S 2.00287199 + 8 S 1.84284579 + 8 S -0.00240075 + 8 S 0.12629253 + 8 P 1.45137028 + 8 P 0.02597893 + 8 P 0.03355646 + 8 P 1.53177427 + 8 P -0.21408355 + 8 P -0.00574933 + 8 P 1.55628156 + 8 P 0.02035277 + 8 P 0.02815388 + 8 D 0.00174152 + 8 D 0.00036537 + 8 D 0.00642096 + 8 D 0.01391836 + 8 D 0.00000604 + 8 D 0.00000379 + 8 D 0.00703500 + 8 D 0.00159986 + 8 D 0.00595934 + 8 D 0.01277985 + 8 D 0.00178268 + 8 D 0.00043135 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.17009654 + 2 5.40469160 + 3 5.54613473 + 5 5.54613473 + 4 5.54613473 + 6 8.43894076 + 7 8.44928897 + 9 8.44928897 + 8 8.44928897 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99998755 + 1 S 1.99965929 + 1 S 2.04107439 + 1 S 0.75352973 + 1 S 0.02037310 + 1 S 0.21895899 + 1 S -0.02956339 + 1 P 1.99995270 + 1 P 2.00545932 + 1 P 0.44169713 + 1 P -0.58832446 + 1 P 0.11307318 + 1 P -0.00093747 + 1 P 1.99997721 + 1 P 2.01940374 + 1 P 0.51937427 + 1 P -0.41744725 + 1 P 0.32141564 + 1 P -0.00172338 + 1 P 1.99997721 + 1 P 2.01940374 + 1 P 0.51937427 + 1 P -0.41744725 + 1 P 0.32141564 + 1 P -0.00172338 + 1 D 0.37588332 + 1 D 0.01428005 + 1 D -0.03445770 + 1 D -0.00017765 + 1 D 1.57939639 + 1 D 0.03051782 + 1 D 0.00106742 + 1 D -0.00365283 + 1 D 1.57939639 + 1 D 0.03051782 + 1 D 0.00106742 + 1 D -0.00365283 + 1 D 0.79675928 + 1 D 0.02062627 + 1 D -0.05131554 + 1 D -0.01209306 + 1 D 1.40557689 + 1 D 0.03411251 + 1 D -0.08540223 + 1 D -0.02409730 + 1 D 0.79675928 + 1 D 0.02062627 + 1 D -0.05131554 + 1 D -0.01209306 + 1 F 0.00127809 + 1 F 0.00365913 + 1 F 0.00261566 + 1 F 0.00621526 + 1 F 0.00261566 + 1 F 0.00621526 + 1 F 0.00256529 + 1 F 0.00628735 + 1 F 0.00321344 + 1 F 0.00708601 + 1 F 0.00256529 + 1 F 0.00628735 + 1 F 0.00155739 + 1 F 0.00422265 + 1 F 0.00257444 + 1 F 0.01569108 + 1 F 0.00336435 + 1 F 0.00956031 + 1 F 0.00129409 + 1 F 0.00626624 + 2 S 2.00708129 + 2 S 1.55803654 + 2 S -0.14221737 + 2 S -0.17531355 + 2 P 1.12757032 + 2 P -0.32491991 + 2 P -0.06230157 + 2 P 0.79136224 + 2 P -0.12931446 + 2 P -0.01962845 + 2 P 0.79136224 + 2 P -0.12931446 + 2 P -0.01962845 + 2 D 0.02417899 + 2 D -0.01109592 + 2 D 0.05996248 + 2 D 0.02978265 + 2 D 0.05996248 + 2 D 0.02978265 + 2 D 0.00818331 + 2 D -0.00069986 + 2 D 0.00427713 + 2 D 0.00414824 + 2 D 0.00818331 + 2 D -0.00069986 + 3 S 2.00709571 + 5 S 2.00709571 + 3 S 1.60601243 + 5 S 1.60601243 + 3 S -0.10134873 + 5 S -0.10134873 + 3 S -0.16495978 + 5 S -0.16495978 + 3 P 0.72889570 + 5 P 0.72889570 + 3 P -0.12555752 + 5 P -0.12555752 + 3 P 0.00815618 + 5 P 0.00815618 + 3 P 0.88456210 + 5 P 0.88456210 + 3 P -0.15639551 + 5 P -0.15639551 + 3 P 0.01319842 + 5 P 0.01319842 + 3 P 1.06566350 + 5 P 1.06566350 + 3 P -0.27537038 + 5 P -0.27537038 + 3 P -0.00766013 + 5 P -0.00766013 + 3 D 0.00866511 + 5 D 0.00866511 + 3 D -0.00270368 + 5 D -0.00270368 + 3 D 0.01516830 + 5 D 0.01516830 + 3 D 0.00278030 + 5 D 0.00278030 + 3 D 0.03777814 + 5 D 0.03777814 + 3 D 0.00378468 + 5 D 0.00378468 + 3 D 0.02288776 + 5 D 0.02288776 + 3 D 0.01060167 + 5 D 0.01060167 + 3 D 0.03914003 + 5 D 0.03914003 + 3 D -0.00114756 + 5 D -0.00114756 + 3 D 0.03246097 + 5 D 0.03246097 + 3 D 0.00531066 + 5 D 0.00531066 + 4 S 2.00709571 + 4 S 1.60601243 + 4 S -0.10134873 + 4 S -0.16495978 + 4 P 0.72889570 + 4 P -0.12555752 + 4 P 0.00815618 + 4 P 1.15621420 + 4 P -0.33485782 + 4 P -0.01808941 + 4 P 0.79401140 + 4 P -0.09690808 + 4 P 0.02362770 + 4 D 0.00866511 + 4 D -0.00270368 + 4 D 0.04908306 + 4 D 0.00428687 + 4 D 0.00386339 + 4 D 0.00227811 + 4 D 0.02834047 + 4 D -0.01114364 + 4 D 0.05695423 + 4 D 0.02647004 + 4 D 0.00919405 + 4 D -0.00056162 + 6 S 2.00304009 + 6 S 1.85682976 + 6 S -0.05061628 + 6 S 0.11025114 + 6 P 1.50100645 + 6 P -0.21624230 + 6 P 0.00616816 + 6 P 1.48478239 + 6 P -0.01337401 + 6 P 0.03196562 + 6 P 1.48478239 + 6 P -0.01337401 + 6 P 0.03196562 + 6 D 0.00906302 + 6 D 0.00182973 + 6 D 0.00962538 + 6 D 0.01473657 + 6 D 0.00962538 + 6 D 0.01473657 + 6 D 0.00407612 + 6 D 0.00156541 + 6 D 0.00362073 + 6 D 0.00221596 + 6 D 0.00407612 + 6 D 0.00156541 + 7 S 2.00302498 + 9 S 2.00302498 + 7 S 1.85838072 + 9 S 1.85838072 + 7 S -0.04690271 + 9 S -0.04690271 + 7 S 0.13914873 + 9 S 0.13914873 + 7 P 1.43310501 + 9 P 1.43310501 + 7 P -0.01491299 + 9 P -0.01491299 + 7 P 0.03273253 + 9 P 0.03273253 + 7 P 1.50880235 + 9 P 1.50880235 + 7 P -0.06525097 + 9 P -0.06525097 + 7 P 0.01898823 + 9 P 0.01898823 + 7 P 1.51708187 + 9 P 1.51708187 + 7 P -0.16616827 + 9 P -0.16616827 + 7 P 0.00317762 + 9 P 0.00317762 + 7 D 0.00402277 + 9 D 0.00402277 + 7 D 0.00164243 + 9 D 0.00164243 + 7 D 0.00509815 + 9 D 0.00509815 + 7 D 0.00511698 + 9 D 0.00511698 + 7 D 0.00809045 + 9 D 0.00809045 + 7 D 0.01086675 + 9 D 0.01086675 + 7 D 0.00473563 + 9 D 0.00473563 + 7 D 0.00558433 + 9 D 0.00558433 + 7 D 0.01069546 + 9 D 0.01069546 + 7 D 0.00527192 + 9 D 0.00527192 + 7 D 0.00719842 + 9 D 0.00719842 + 7 D 0.00576273 + 9 D 0.00576273 + 8 S 2.00302498 + 8 S 1.85838072 + 8 S -0.04690271 + 8 S 0.13914873 + 8 P 1.43310501 + 8 P -0.01491299 + 8 P 0.03273253 + 8 P 1.52122162 + 8 P -0.21662692 + 8 P -0.00472769 + 8 P 1.50466259 + 8 P -0.01479232 + 8 P 0.02689354 + 8 D 0.00402277 + 8 D 0.00164243 + 8 D 0.00958660 + 8 D 0.01374163 + 8 D 0.00360200 + 8 D 0.00224210 + 8 D 0.00900942 + 8 D 0.00191148 + 8 D 0.00953627 + 8 D 0.01315280 + 8 D 0.00408383 + 8 D 0.00155469 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.36040416 + 2 5.48873998 + 3 5.65701836 + 5 5.65701836 + 4 5.65701836 + 6 8.29392144 + 7 8.29529311 + 9 8.29529311 + 8 8.29529311 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.78/ 0.26 seconds. +--executable xprops finished with status 0 in 0.29 seconds (walltime). + The final electronic energy is -1715.048731625671962 a.u. + This computation required 66602.47 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Sat 30 Aug 2025 04:15:23 AM PDT +Total of 66603 seconds elapsed for this process. diff --git a/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.sh b/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.sh new file mode 100644 index 0000000..f652ea0 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C3v-S0/Opt_FeCO4-C3v_aVDZ.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=Opt_FeCO4-C3v_aVDZ.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=Opt_FeCO4-C3v_aVDZ.out +#SBATCH --error=Opt_FeCO4-C3v_aVDZ.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_FeCO4-C3v_aVDZ.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_FeCO4-C3v_aVDZ20250829094852 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_FeCO4-C3v_aVDZ20250829094852 +if [ -e Opt_FeCO4-C3v_aVDZ20250829094852/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_FeCO4-C3v_aVDZ20250829094852 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_FeCO4-C3v_aVDZ.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_FeCO4-C3v_aVDZ.out $JOBPATH/Opt_FeCO4-C3v_aVDZ.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_FeCO4-C3v_aVDZ20250829094852 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/aVDZ/FeCO4-C3v-S0/ZMAT b/14433/Opt/aVDZ/FeCO4-C3v-S0/ZMAT new file mode 100644 index 0000000..7da4b16 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C3v-S0/ZMAT @@ -0,0 +1,46 @@ +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.7623589608 +rFeCEq = 1.8461720830 +rFeOAx = 2.9263744026 +rFeOEq = 3.0060084560 +aCAxCEq = 91.5136350627 +aCAxOEq = 90.4389159280 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 28-13 +LOCK_ORBOCC = TRUE +SCF_DAMPING = 500 + SCF_CONV = 9 + CC_CONV = 7 + LINEQ_CONV = 7 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + diff --git a/14433/Opt/aVDZ/FeCO4-C3v-S0/old.out b/14433/Opt/aVDZ/FeCO4-C3v-S0/old.out new file mode 100644 index 0000000..c1274dc --- /dev/null +++ b/14433/Opt/aVDZ/FeCO4-C3v-S0/old.out @@ -0,0 +1,13798 @@ + --invoking executable-- +/opt/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 + + node016 + Thu 28 Aug 2025 10:40:17 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO4 (C2v), S0 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 aCAxCEq* +C 1 rFeCEq* 2 aCAxCEq* 3 dC +C 1 rFeCEq* 2 aCAxCEq* 3 dnC +O 1 rFeOAx* 3 aCAxCEq* 2 d0 +O 1 rFeOEq* 2 aCAxOEq* 3 d0 +O 1 rFeOEq* 2 aCAxOEq* 4 d0 +O 1 rFeOEq* 2 aCAxOEq* 5 d0 + +rFeCAx = 1.766187962670023 +rFeCEq = 1.848613849159921 +rFeOAx = 2.926573392448320 +rFeOEq = 3.005744198822011 +aCAxCEq = 91.938235663845120 +aCAxOEq = 91.040423263180415 +d0 = 0.00000 +dnC = -120.00000 +dC = 120.0000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + SCF_CONV = 10 + CC_CONV = 8 + LINEQ_CONV = 8 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 8 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 8 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + 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 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 9 entries found in Z-matrix + Job Title : Optimization on FeCO4 (C2v), S0 + There are 9 unique internal coordinates. + Of these, 6 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 aCAxC + C 1 rFeCE 2 aCAxC 3 dC + C 1 rFeCE 2 aCAxC 3 dnC + O 1 rFeOA 3 aCAxC 2 d0 + O 1 rFeOE 2 aCAxO 3 d0 + O 1 rFeOE 2 aCAxO 4 d0 + O 1 rFeOE 2 aCAxO 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.7661879627 + rFeCE 1.8486138492 + aCAxC 91.9382356638 + dC 120.0000000000 + dnC -120.0000000000 + rFeOA 2.9265733924 + d0 0.0000000000 + rFeOE 3.0057441988 + aCAxO 91.0404232632 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 +******************************************************************************** + The full molecular point group is C3v . + The largest Abelian subgroup of the full molecular point group is C s . + The computational point group is C s . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 578.548046005878746 a.u. + *ERROR* Parameters 11 and 3 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 5 are not equivalent [both called aCAxC]. + *ERROR* Parameters 11 and 8 are not equivalent [both called aCAxC]. + *WARNING* Parameter aCAxC[ 11] cannot have a nonzero derivative, + but is being optimized. Reconstruction of Z-matrix recommended. + *There are 6 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 6 coordinates. + *The following 6 parameters can have non-zero + derivatives within the totally symmetric subspace: + rFeCE[ 2] rFeCA[ 1] aCAxO[14] aCAxC[ 8] rFeOE[19] rFeOA[10] + *The following 6 parameters are to be optimized: + rFeCA[ 1] rFeCE[ 2] aCAxC[ 3] rFeOA[10] rFeOE[13] aCAxO[14] + +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.71052471 -0.00000000 0.00000000 + C 6 2.62708753 -0.00000000 0.00000000 + C 6 -0.82867812 1.74568797 -3.02362026 + C 6 -0.82867812 -3.49137594 -0.00000000 + C 6 -0.82867812 1.74568797 3.02362026 + O 8 4.81989865 -0.00000000 0.00000000 + O 8 -0.81366172 2.83954904 -4.91824321 + O 8 -0.81366172 -5.67909808 0.00000000 + O 8 -0.81366172 2.83954904 4.91824321 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76619 0.00000 + C [ 3] 1.84861 2.59955 0.00000 + C [ 4] 1.84861 2.59955 3.20006 0.00000 + C [ 5] 1.84861 2.59955 3.20006 3.20006 0.00000 + O [ 6] 2.92657 1.16039 3.51400 3.51400 3.51400 + O [ 7] 3.00574 3.51379 1.15772 4.24234 4.24234 + O [ 8] 3.00574 3.51379 4.24234 1.15772 4.24234 + O [ 9] 3.00574 3.51379 4.24234 4.24234 1.15772 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.23306 0.00000 + O [ 8] 4.23306 5.20524 0.00000 + O [ 9] 4.23306 5.20524 5.20524 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303053177 0.0392858263 0.0392858263 + Rotational constants (in MHz): + 908.5306970135 1177.7596080323 1177.7596080323 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.60/ 0.51 seconds. +--executable xjoda finished with status 0 in 0.56 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.710524706982202 -0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 578.5480460059 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.45/ 0.11 SECONDS. + @TWOEL-I, 69331768 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94260924 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48059192 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211651884. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1236.91/ 54.55 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1238.49/ 54.68 seconds. +--executable xvmol finished with status 0 in 54.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Memory 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27.4637928044 E A' (1) + 133 85 1.0193106134 27.7368519056 A1 A' (1) + 134 198 1.0229698401 27.8364245257 A2 A'' (2) + 135 86 1.0454755566 28.4488362051 A1 A' (1) + 136 199 1.0768892456 29.3036461408 E A'' (2) + 137 87 1.0768892457 29.3036461431 E A' (1) + 138 200 1.1254648204 30.6254547300 A2 A'' (2) + 139 88 1.1340232659 30.8583418736 A1 A' (1) + 140 201 1.1631959180 31.6521700942 E A'' (2) + 141 89 1.1631959181 31.6521700962 E A' (1) + 142 202 1.1853304043 32.2544800880 E A'' (2) + 143 90 1.1853304043 32.2544800880 E A' (1) + 144 91 1.1885923662 32.3432425832 A1 A' (1) + 145 203 1.1962787074 32.5523985615 A2 A'' (2) + 146 204 1.2020171219 32.7085487577 E A'' (2) + 147 92 1.2020171219 32.7085487587 E A' (1) + 148 205 1.2502910570 34.0221493126 E A'' (2) + 149 93 1.2502910570 34.0221493128 E A' (1) + 150 94 1.2669875841 34.4764849135 A1 A' (1) + 151 206 1.2831309482 34.9157681831 E A'' (2) + 152 95 1.2831309482 34.9157681850 E A' (1) + 153 207 1.3185113113 35.8785168098 E A'' (2) + 154 96 1.3185113114 35.8785168106 E A' (1) + 155 97 1.3458068683 36.6212666766 A1 A' (1) + 156 208 1.3477539990 36.6742507963 E A'' (2) + 157 98 1.3477539991 36.6742507986 E A' (1) + 158 99 1.4268721203 38.8271643295 A1 A' (1) + 159 209 1.4291125593 38.8881297724 E A'' (2) + 160 100 1.4291125595 38.8881297789 E A' (1) + 161 210 1.4491326996 39.4329054853 E A'' (2) + 162 101 1.4491326997 39.4329054880 E A' (1) + 163 102 1.4745367239 40.1241841309 A1 A' (1) + 164 103 1.4873169790 40.4719525542 A1 A' (1) + 165 104 1.5198022009 41.3559203800 E A' (1) + 166 211 1.5198022009 41.3559203803 E A'' (2) + 167 212 1.5552323932 42.3200249266 A2 A'' (2) + 168 213 1.5775751745 42.9280029155 E A'' (2) + 169 105 1.5775751747 42.9280029217 E A' (1) + 170 106 1.6415803856 44.6696732531 A1 A' (1) + 171 214 1.6545022804 45.0212958869 A2 A'' (2) + 172 215 1.6633305211 45.2615245302 E A'' (2) + 173 107 1.6633305212 45.2615245333 E A' (1) + 174 108 1.6649685615 45.3060978770 A1 A' (1) + 175 216 1.7109239504 46.5566075835 E A'' (2) + 176 109 1.7109239505 46.5566075844 E A' (1) + 177 217 1.7209262500 46.8287839926 E A'' (2) + 178 110 1.7209262501 46.8287839935 E A' (1) + 179 218 1.7678562680 48.1058147034 E A'' (2) + 180 111 1.7678562680 48.1058147036 E A' (1) + 181 219 1.8433983583 50.1614194875 E A'' (2) + 182 112 1.8433983586 50.1614194957 E A' (1) + 183 220 1.8572029365 50.5370611565 E A'' (2) + 184 113 1.8572029365 50.5370611577 E A' (1) + 185 114 1.8710363059 50.9134862752 A1 A' (1) + 186 221 1.8770981348 51.0784370256 A2 A'' (2) + 187 115 1.9084862991 51.9325523973 A1 A' (1) + 188 222 1.9495002591 53.0485989884 E A'' (2) + 189 116 1.9495002591 53.0485989892 E A' (1) + 190 223 1.9522592795 53.1236757497 E A'' (2) + 191 117 1.9522592795 53.1236757509 E A' (1) + 192 224 2.1002360002 57.1503270331 E A'' (2) + 193 118 2.1002360006 57.1503270424 E A' (1) + 194 119 2.1257856941 57.8455695495 A1 A' (1) + 195 120 2.1730314218 59.1311911601 A1 A' (1) + 196 225 2.2246771452 60.5365427392 E A'' (2) + 197 121 2.2246771452 60.5365427400 E A' (1) + 198 122 2.2879889341 62.2593440994 A1 A' (1) + 199 226 2.3603658849 64.2288210574 E A'' (2) + 200 123 2.3603658849 64.2288210575 E A' (1) + 201 124 2.4784796476 67.4428599401 A1 A' (1) + 202 227 2.6145884814 71.1465696014 A2 A'' (2) + 203 228 2.6828266397 73.0034242884 E A'' (2) + 204 125 2.6828266398 73.0034242917 E A' (1) + 205 229 2.7645093966 75.2261251051 E A'' (2) + 206 126 2.7645093967 75.2261251055 E A' (1) + 207 127 2.8582340576 77.7765027892 A1 A' (1) + 208 128 2.9958662096 81.5216640440 A1 A' (1) + 209 230 3.0819049131 83.8628961933 E A'' (2) + 210 129 3.0819049134 83.8628962001 E A' (1) + 211 130 3.1244883060 85.0216492245 A1 A' (1) + 212 131 3.2040852051 87.1875909628 A1 A' (1) + 213 231 3.5923040543 97.7515629119 A2 A'' (2) + 214 232 3.6019702462 98.0145933654 E A'' (2) + 215 132 3.6019702462 98.0145933655 E A' (1) + 216 233 3.6353319012 98.9224101500 E A'' (2) + 217 133 3.6353319012 98.9224101501 E A' (1) + 218 134 3.6396563625 99.0400847235 A1 A' (1) + 219 234 3.6464914523 99.2260769745 E A'' (2) + 220 135 3.6464914524 99.2260769749 E A' (1) + 221 136 3.6630749226 99.6773361409 E A' (1) + 222 235 3.6630749226 99.6773361409 E A'' (2) + 223 137 3.6745765723 99.9903119406 A1 A' (1) + 224 138 3.7516528879 102.0876651172 A1 A' (1) + 225 236 3.7573728544 102.2433133185 E A'' (2) + 226 139 3.7573728544 102.2433133186 E A' (1) + 227 237 3.7736671674 102.6867041157 E A'' (2) + 228 140 3.7736671674 102.6867041158 E A' (1) + 229 238 3.8011042311 103.4333045751 E A'' (2) + 230 141 3.8011042311 103.4333045751 E A' (1) + 231 239 3.8295815277 104.2082112129 A2 A'' (2) + 232 142 4.0770577510 110.9423816064 A1 A' (1) + 233 240 4.1342907816 112.4997715456 E A'' (2) + 234 143 4.1342907817 112.4997715473 E A' (1) + 235 144 4.1720263163 113.5266076466 A1 A' (1) + 236 145 4.2211375314 114.8629917512 A1 A' (1) + 237 241 4.2727861801 116.2684229336 E A'' (2) + 238 146 4.2727861801 116.2684229337 E A' (1) + 239 242 4.5058133773 122.6094153387 E A'' (2) + 240 147 4.5058133774 122.6094153401 E A' (1) + 241 148 4.6304705911 126.0015105777 A1 A' (1) + 242 243 4.6746931652 127.2048679959 A2 A'' (2) + 243 149 4.8134135259 130.9796409157 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1328.15/ 585.30 seconds. +--executable xvscf finished with status 0 in 585.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69331768 AO integrals were read. + 51785074 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48059192 AO integrals were read. + 38148947 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94260924 AO integrals were read. + 74914679 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5097729 1 114 2.1002360 1 + 2 -1.5073490 1 115 2.1257857 1 + 3 -1.5073466 1 116 2.1730314 1 + 4 -0.8420289 1 117 2.2246771 1 + 5 -0.8098716 1 118 2.2879889 1 + 6 -0.8063704 1 119 2.3603659 1 + 7 -0.7068067 1 120 2.4784796 1 + 8 -0.6588077 1 121 2.6828266 1 + 9 -0.6449287 1 122 2.7645094 1 + 10 -0.6397688 1 123 2.8582341 1 + 11 -0.6337486 1 124 2.9958662 1 + 12 -0.6198520 1 125 3.0819049 1 + 13 -0.6034600 1 126 3.1244883 1 + 14 -0.4945328 1 127 3.2040852 1 + 15 -0.3375896 1 128 3.6019702 1 + 16 -1.5073466 2 129 3.6353319 1 + 17 -0.8098716 2 130 3.6396564 1 + 18 -0.6588077 2 131 3.6464915 1 + 19 -0.6449287 2 132 3.6630749 1 + 20 -0.6356742 2 133 3.6745766 1 + 21 -0.6337486 2 134 3.7516529 1 + 22 -0.6198520 2 135 3.7573729 1 + 23 -0.4945328 2 136 3.7736672 1 + 24 -0.3375896 2 137 3.8011042 1 + 25 0.0092494 1 138 4.0770578 1 + 26 0.0268547 1 139 4.1342908 1 + 27 0.0308570 1 140 4.1720263 1 + 28 0.0376785 1 141 4.2211375 1 + 29 0.0818623 1 142 4.2727862 1 + 30 0.0818836 1 143 4.5058134 1 + 31 0.0865050 1 144 4.6304706 1 + 32 0.0938189 1 145 4.8134135 1 + 33 0.1107212 1 146 0.0308570 2 + 34 0.1183402 1 147 0.0818623 2 + 35 0.1226861 1 148 0.0865050 2 + 36 0.1374672 1 149 0.1107212 2 + 37 0.1413366 1 150 0.1183402 2 + 38 0.1436703 1 151 0.1293844 2 + 39 0.1447318 1 152 0.1413366 2 + 40 0.1541737 1 153 0.1436703 2 + 41 0.1737018 1 154 0.1524838 2 + 42 0.1824422 1 155 0.1541737 2 + 43 0.2101612 1 156 0.1737018 2 + 44 0.2320554 1 157 0.1824422 2 + 45 0.2382170 1 158 0.2320554 2 + 46 0.2520772 1 159 0.2540771 2 + 47 0.2540771 1 160 0.3019260 2 + 48 0.2717202 1 161 0.3217433 2 + 49 0.3019260 1 162 0.3566713 2 + 50 0.3056155 1 163 0.3602867 2 + 51 0.3217433 1 164 0.3788370 2 + 52 0.3283210 1 165 0.3868662 2 + 53 0.3416351 1 166 0.4537859 2 + 54 0.3602867 1 167 0.4892987 2 + 55 0.3788370 1 168 0.4952319 2 + 56 0.3811822 1 169 0.5117263 2 + 57 0.3868662 1 170 0.5530665 2 + 58 0.4175369 1 171 0.6006982 2 + 59 0.4537859 1 172 0.6124382 2 + 60 0.4608348 1 173 0.6686656 2 + 61 0.4892987 1 174 0.6802789 2 + 62 0.5117263 1 175 0.7297394 2 + 63 0.5141590 1 176 0.7462585 2 + 64 0.5530665 1 177 0.8394693 2 + 65 0.6006982 1 178 0.9181012 2 + 66 0.6104586 1 179 0.9346090 2 + 67 0.6124382 1 180 1.0092759 2 + 68 0.6493096 1 181 1.0229698 2 + 69 0.6686656 1 182 1.0768892 2 + 70 0.6724010 1 183 1.1254648 2 + 71 0.7297394 1 184 1.1631959 2 + 72 0.7413048 1 185 1.1853304 2 + 73 0.7462585 1 186 1.1962787 2 + 74 0.7971991 1 187 1.2020171 2 + 75 0.8394693 1 188 1.2502911 2 + 76 0.8939812 1 189 1.2831309 2 + 77 0.9085639 1 190 1.3185113 2 + 78 0.9181012 1 191 1.3477540 2 + 79 0.9346090 1 192 1.4291126 2 + 80 1.0092759 1 193 1.4491327 2 + 81 1.0193106 1 194 1.5198022 2 + 82 1.0454756 1 195 1.5552324 2 + 83 1.0768892 1 196 1.5775752 2 + 84 1.1340233 1 197 1.6545023 2 + 85 1.1631959 1 198 1.6633305 2 + 86 1.1853304 1 199 1.7109240 2 + 87 1.1885924 1 200 1.7209263 2 + 88 1.2020171 1 201 1.7678563 2 + 89 1.2502911 1 202 1.8433984 2 + 90 1.2669876 1 203 1.8572029 2 + 91 1.2831309 1 204 1.8770981 2 + 92 1.3185113 1 205 1.9495003 2 + 93 1.3458069 1 206 1.9522593 2 + 94 1.3477540 1 207 2.1002360 2 + 95 1.4268721 1 208 2.2246771 2 + 96 1.4291126 1 209 2.3603659 2 + 97 1.4491327 1 210 2.6145885 2 + 98 1.4745367 1 211 2.6828266 2 + 99 1.4873170 1 212 2.7645094 2 + 100 1.5198022 1 213 3.0819049 2 + 101 1.5775752 1 214 3.5923041 2 + 102 1.6415804 1 215 3.6019702 2 + 103 1.6633305 1 216 3.6353319 2 + 104 1.6649686 1 217 3.6464915 2 + 105 1.7109240 1 218 3.6630749 2 + 106 1.7209263 1 219 3.7573729 2 + 107 1.7678563 1 220 3.7736672 2 + 108 1.8433984 1 221 3.8011042 2 + 109 1.8572029 1 222 3.8295815 2 + 110 1.8710363 1 223 4.1342908 2 + 111 1.9084863 1 224 4.2727862 2 + 112 1.9495003 1 225 4.5058134 2 + 113 1.9522593 1 226 4.6746932 2 +------------------------------------------------------------------------ + -1.5097729157475603 -1.5073489794580028 -1.5073465995457309 -0.84202891143096970 -0.80987161435088673 -0.80637039143817324 -0.70680671000715134 -0.65880765707155609 -0.64492871176905764 -0.63976876503109759 -0.63374860938313571 -0.61985198042946876 -0.60346004465705960 -0.49453283875345216 -0.33758958461503863 -1.5073465995428577 -0.80987161434844035 -0.65880765707022670 -0.64492871177136257 -0.63567424399706074 -0.63374860938174549 -0.61985198042831102 -0.49453283875525494 -0.33758958462913047 9.2494083540202963E-003 2.6854722768529390E-002 3.0856963117052598E-002 3.7678493988372259E-002 8.1862282914528420E-002 8.1883623471695796E-002 8.6504961064033131E-002 9.3818914187370067E-002 0.11072118685828831 0.11834019134154197 0.12268606451167130 0.13746724985770312 0.14133661729845726 0.14367030308479489 0.14473178255392050 0.15417370952677595 0.17370184253651719 0.18244218026349102 0.21016120031272706 0.23205542829635967 0.23821702756872171 0.25207719887651381 0.25407711086583740 0.27172017887214728 0.30192596679593908 0.30561549580591474 0.32174328350408427 0.32832098845447161 0.34163509820802079 0.36028666301481438 0.37883701381058082 0.38118224955149022 0.38686621538429300 0.41753694708828415 0.45378585267056348 0.46083480169124597 0.48929871957324533 0.51172627335218113 0.51415900060709485 0.55306650321591122 0.60069823122145660 0.61045858518405383 0.61243824028037264 0.64930962101755252 0.66866561572636929 0.67240097597103199 0.72973941912745921 0.74130476057162986 0.74625853150808463 0.79719909865238003 0.83946933438323401 0.89398115343324303 0.90856386625680152 0.91810121555955881 0.93460899167653888 1.0092758754925388 1.0193106134249337 1.0454755565678144 1.0768892456643440 1.1340232659230587 1.1631959180814395 1.1853304043347725 1.1885923662075055 1.2020171219481661 1.2502910569697261 1.2669875840810561 1.2831309482408157 1.3185113113590821 1.3458068683325815 1.3477539991077263 1.4268721203452897 1.4291125595212435 1.4491326996616336 1.4745367238822038 1.4873169790478278 1.5198022008695005 1.5775751747225619 1.6415803855505022 1.6633305212010399 1.6649685615381846 1.7109239504668210 1.7209262500594036 1.7678562679601939 1.8433983586323692 1.8572029365377976 1.8710363058995754 1.9084862990583666 1.9495002591174142 1.9522592795062430 2.1002360005849456 2.1257856941424089 2.1730314218445903 2.2246771452277132 2.2879889340502677 2.3603658848710105 2.4784796476048521 2.6828266398151808 2.7645093966617558 2.8582340576342138 2.9958662095798134 3.0819049133721124 3.1244883060406243 3.2040852051211957 3.6019702462268874 3.6353319012094243 3.6396563624718907 3.6464914523555310 3.6630749225661750 3.6745765722664112 3.7516528879289659 3.7573728544270941 3.7736671673876732 3.8011042310752092 4.0770577509987733 4.1342907816766736 4.1720263162589912 4.2211375314071491 4.2727861801284330 4.5058133773579421 4.6304705911302406 4.8134135258890218 3.0856963116421301E-002 8.1862282846096771E-002 8.6504961058911020E-002 0.11072118686020059 0.11834019134181711 0.12938438595879140 0.14133661724414578 0.14367030304962344 0.15248381157815738 0.15417370950958598 0.17370184252618362 0.18244218021084982 0.23205542808194440 0.25407711069138911 0.30192596677887829 0.32174328346276043 0.35667126577124475 0.36028666302144791 0.37883701375332041 0.38686621537308008 0.45378585254918652 0.48929871940389680 0.49523193377739361 0.51172627311233165 0.55306650314871686 0.60069823121774912 0.61243824025239135 0.66866561542459313 0.68027891078777436 0.72973941910251106 0.74625853149345189 0.83946933428948345 0.91810121547490342 0.93460899166229072 1.0092758753811020 1.0229698401034093 1.0768892455798449 1.1254648203593951 1.1631959180082920 1.1853304043326340 1.1962787074437111 1.2020171219129039 1.2502910569627672 1.2831309481706008 1.3185113113268616 1.3477539990220102 1.4291125592833995 1.4491326995619491 1.5198022008792467 1.5552323931679042 1.5775751744943181 1.6545022803536082 1.6633305210866609 1.7109239504330991 1.7209262500272537 1.7678562679535177 1.8433983583308520 1.8572029364939415 1.8770981348048748 1.9495002590847523 1.9522592794641878 2.1002360002431462 2.2246771451991201 2.3603658848669671 2.6145884814300522 2.6828266396938694 2.7645093966464960 3.0819049131225342 3.5923040543345688 3.6019702462235714 3.6353319012074854 3.6464914523429295 3.6630749225674490 3.7573728544258205 3.7736671673836892 3.8011042310739080 3.8295815277398693 4.1342907816136893 4.2727861801240543 4.5058133773045554 4.6746931652107255 + @CHECKOUT-I, Total execution time (CPU/WALL): 875.07/ 179.80 seconds. +--executable xvtran finished with status 0 in 179.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306281 + PPPH 49807209 + PPHH 5892578 + PHPH 3088957 + PHHH 730800 + HHHH 22875 + + TOTAL 164848700 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.247841662342 a.u. + E2(AA) = -0.283745261973 a.u. + E2(AB) = -1.268799140406 a.u. + E2(TOT) = -1.836289664351 a.u. + Total MP2 energy = -1715.084131326693 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.04079 [ 15 15 37 37]-0.04079 [ 15 15 38 37]-0.03225 +[ 15 15 37 38]-0.03225 [ 24 24 153 152]-0.03225 [ 24 24 152 153]-0.03225 +[ 24 15 152 37]-0.03004 [ 15 24 37 152]-0.03004 [ 15 15 38 38]-0.02609 +[ 24 24 153 153]-0.02609 [ 20 20 151 151]-0.02542 [ 24 24 152 150] 0.02536 +[ 24 24 150 152] 0.02536 [ 15 15 37 34] 0.02536 [ 15 15 34 37] 0.02536 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7014870972. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 32.36/ 22.21 seconds. +--executable xintprc finished with status 0 in 22.41 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.836289664351 a.u. + The total correlation energy is -1.476747546904 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.69568312E-01. + Largest element of DIIS residual : -0.69568312E-01. + The total correlation energy is -1.796732971629 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.65131773E-01. + Largest element of DIIS residual : 0.17945321E-01. + The total correlation energy is -1.665517664537 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.27597211E-01. + Largest element of DIIS residual : -0.12601809E-01. + The total correlation energy is -1.669069925216 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82689117E-02. + Largest element of DIIS residual : -0.60113629E-02. + The total correlation energy is -1.688588736353 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.32269856E-02. + Largest element of DIIS residual : -0.30175842E-02. + The total correlation energy is -1.689735929174 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.30784310E-02. + Largest element of DIIS residual : -0.23060731E-02. + The total correlation energy is -1.690685856105 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.12251745E-02. + Largest element of DIIS residual : -0.70699994E-03. + The total correlation energy is -1.692567031628 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.73343135E-03. + Largest element of DIIS residual : -0.44616366E-03. + The total correlation energy is -1.692139997514 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.39580892E-03. + Largest element of DIIS residual : 0.28936047E-03. + The total correlation energy is -1.691984006206 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34234306E-03. + Largest element of DIIS residual : 0.98498849E-04. + The total correlation energy is -1.692219217397 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.94091270E-04. + Largest element of DIIS residual : 0.81627782E-04. + The total correlation energy is -1.692124233336 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.53849730E-04. + Largest element of DIIS residual : 0.35629330E-04. + The total correlation energy is -1.692138404874 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.31788002E-04. + Largest element of DIIS residual : 0.18586585E-04. + The total correlation energy is -1.692163809367 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.18221324E-04. + Largest element of DIIS residual : 0.14026139E-04. + The total correlation energy is -1.692149174726 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13669320E-04. + Largest element of DIIS residual : 0.11330812E-04. + The total correlation energy is -1.692144907550 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.11115263E-04. + Largest element of DIIS residual : -0.70111206E-05. + The total correlation energy is -1.692150847415 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.85373167E-05. + Largest element of DIIS residual : 0.84709923E-05. + The total correlation energy is -1.692141977375 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.30743029E-05. + Largest element of DIIS residual : 0.26173727E-05. + The total correlation energy is -1.692142382865 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.32774240E-05. + Largest element of DIIS residual : -0.21842770E-05. + The total correlation energy is -1.692142663613 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.14603864E-05. + Largest element of DIIS residual : -0.14187195E-05. + The total correlation energy is -1.692140531515 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.12065549E-05. + Largest element of DIIS residual : -0.88790271E-06. + The total correlation energy is -1.692140067344 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.79958046E-06. + Largest element of DIIS residual : -0.61096451E-06. + The total correlation energy is -1.692140218909 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.42202819E-06. + Largest element of DIIS residual : 0.23700481E-06. + The total correlation energy is -1.692139813852 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.29951734E-06. + Largest element of DIIS residual : -0.35382491E-06. + The total correlation energy is -1.692139886276 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.19532623E-06. + Largest element of DIIS residual : 0.67065017E-07. + The total correlation energy is -1.692139949734 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.66503679E-07. + Largest element of DIIS residual : -0.76827583E-07. + The total correlation energy is -1.692139849327 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.94187901E-07. + Largest element of DIIS residual : -0.49908745E-07. + The total correlation energy is -1.692139901180 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.37107822E-07. + Largest element of DIIS residual : -0.34261677E-07. + The total correlation energy is -1.692139928839 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : 0.31891642E-07. + Largest element of DIIS residual : 0.30284663E-07. + The total correlation energy is -1.692139927654 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.27499871E-07. + Largest element of DIIS residual : -0.25974028E-07. + The total correlation energy is -1.692139941513 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.99056593E-08. + Largest element of DIIS residual : 0.85330001E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.692139938735 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08075 [ 14 33 ]-0.08075 [ 23 148 ] 0.07055 +[ 14 31 ] 0.07055 [ 14 34 ] 0.06530 [ 23 150 ] 0.06530 +[ 13 48 ] 0.06448 [ 13 45 ]-0.05956 [ 13 52 ]-0.05412 +[ 13 28 ] 0.05115 [ 18 149 ]-0.04916 [ 8 33 ]-0.04916 +[ 20 151 ] 0.04867 [ 13 58 ]-0.04839 [ 13 25 ]-0.04700 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3060882608. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.02974 [ 15 15 37 37]-0.02974 [ 20 20 151 151]-0.02687 +[ 19 19 151 151]-0.02423 [ 9 9 151 151]-0.02423 [ 23 23 149 149]-0.02388 +[ 14 14 33 33]-0.02388 [ 15 15 38 37]-0.02348 [ 15 15 37 38]-0.02348 +[ 24 24 153 152]-0.02348 [ 24 24 152 153]-0.02348 [ 8 8 41 41]-0.02133 +[ 18 18 156 156]-0.02133 [ 12 12 41 41]-0.02028 [ 22 22 156 156]-0.02028 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6925392802. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.836289664351 -1715.084131326693 DIIS + 1 -1.476747546904 -1714.724589209246 DIIS + 2 -1.796732971629 -1715.044574633971 DIIS + 3 -1.665517664537 -1714.913359326879 DIIS + 4 -1.669069925216 -1714.916911587558 DIIS + 5 -1.688588736353 -1714.936430398695 DIIS + 6 -1.689735929174 -1714.937577591515 DIIS + 7 -1.690685856105 -1714.938527518446 DIIS + 8 -1.692567031628 -1714.940408693970 DIIS + 9 -1.692139997514 -1714.939981659856 DIIS + 10 -1.691984006206 -1714.939825668547 DIIS + 11 -1.692219217397 -1714.940060879739 DIIS + 12 -1.692124233336 -1714.939965895678 DIIS + 13 -1.692138404874 -1714.939980067215 DIIS + 14 -1.692163809367 -1714.940005471709 DIIS + 15 -1.692149174726 -1714.939990837067 DIIS + 16 -1.692144907550 -1714.939986569892 DIIS + 17 -1.692150847415 -1714.939992509757 DIIS + 18 -1.692141977375 -1714.939983639717 DIIS + 19 -1.692142382865 -1714.939984045207 DIIS + 20 -1.692142663613 -1714.939984325955 DIIS + 21 -1.692140531515 -1714.939982193856 DIIS + 22 -1.692140067344 -1714.939981729686 DIIS + 23 -1.692140218909 -1714.939981881251 DIIS + 24 -1.692139813852 -1714.939981476194 DIIS + 25 -1.692139886276 -1714.939981548617 DIIS + 26 -1.692139949734 -1714.939981612076 DIIS + 27 -1.692139849327 -1714.939981511669 DIIS + 28 -1.692139901180 -1714.939981563522 DIIS + 29 -1.692139928839 -1714.939981591180 DIIS + 30 -1.692139927654 -1714.939981589996 DIIS + 31 -1.692139938735 -1714.939981601077 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939981601077 + E(CCSD + T(CCSD)) = -1715.082594831034 + E(CCSD(T)) = -1715.048560164930 + @CHECKOUT-I, Total execution time (CPU/WALL): 156843.69/ 5166.13 seconds. +--executable xvcc finished with status 0 in 5166.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.46557694E-01. + Largest element of DIIS residual : 0.46557694E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.45431342E-01. + Largest element of DIIS residual : -0.74144533E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.50252902E-02. + Largest element of DIIS residual : 0.22018743E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12643342E-02. + Largest element of DIIS residual : -0.14732028E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.72745185E-03. + Largest element of DIIS residual : 0.55900706E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.43730343E-03. + Largest element of DIIS residual : -0.36391203E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18878454E-03. + Largest element of DIIS residual : -0.18865742E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10016419E-03. + Largest element of DIIS residual : 0.10064124E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75814126E-04. + Largest element of DIIS residual : 0.52391171E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31344769E-04. + Largest element of DIIS residual : -0.17940277E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23515185E-04. + Largest element of DIIS residual : 0.18956250E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.91421416E-05. + Largest element of DIIS residual : 0.83224397E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.91335922E-05. + Largest element of DIIS residual : 0.43878447E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31166339E-05. + Largest element of DIIS residual : -0.30023304E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.17025978E-05. + Largest element of DIIS residual : 0.15363189E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.12882256E-05. + Largest element of DIIS residual : -0.10118271E-05. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73858776E-06. + Largest element of DIIS residual : 0.58007500E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.56794869E-06. + Largest element of DIIS residual : 0.41517058E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28775129E-06. + Largest element of DIIS residual : -0.27614032E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.26649672E-06. + Largest element of DIIS residual : 0.19459229E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10052204E-06. + Largest element of DIIS residual : -0.99751408E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.63551101E-07. + Largest element of DIIS residual : 0.50641077E-07. + Convergence information after 23 iterations: + Largest element of residual vector : 0.37261783E-07. + Largest element of DIIS residual : -0.28647326E-07. + Convergence information after 24 iterations: + Largest element of residual vector : 0.22283550E-07. + Largest element of DIIS residual : 0.16755762E-07. + Convergence information after 25 iterations: + Largest element of residual vector : 0.12093279E-07. + Largest element of DIIS residual : 0.11390773E-07. + Convergence information after 26 iterations: + Largest element of residual vector : 0.81421238E-08. + Largest element of DIIS residual : 0.61251360E-08. + Amplitude equations converged in 26 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 7610.19/ 368.15 seconds. +--executable xlambda finished with status 0 in 368.27 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.247841662341671 0.0000000000D+00 + + + calling reload -8908468579814 -8908468580057 -8908468505125 -8908468446076 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000824 + E(SCF)= -1713.247841662341671 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3599207666 -7111.9650093726 A1 A' (1) + 2 2 -31.9300661712 -868.8612725730 A1 A' (1) + 3 3 -27.4160336151 -746.0282020067 A1 A' (1) + 4 4 -27.4059386736 -745.7535046852 E A' (1) + 5 150 -27.4059386736 -745.7535046852 E A'' (2) + 6 5 -20.6754049479 -562.6063709869 A1 A' (1) + 7 6 -20.6724284917 -562.5253774979 A' (1) + 8 151 -20.6724284917 -562.5253774978 A'' (2) + 9 7 -20.6724281921 -562.5253693449 A' (1) + 10 8 -11.3997761075 -310.2036783355 A1 A' (1) + 11 9 -11.3994979937 -310.1961104733 A' (1) + 12 10 -11.3994945376 -310.1960164302 A' (1) + 13 152 -11.3994945376 -310.1960164301 A'' (2) + 14 11 -4.1222458150 -112.1720113406 A1 A' (1) + 15 12 -2.7112220945 -73.7761038968 A1 A' (1) + 16 153 -2.6993093488 -73.4519416050 E A'' (2) + 17 13 -2.6993093488 -73.4519416049 E A' (1) + 18 14 -1.5097729157 -41.0830096573 A1 A' (1) + 19 15 -1.5073489795 -41.0170509976 A' (1) + 20 16 -1.5073465995 -41.0169862369 A' (1) + 21 154 -1.5073465995 -41.0169862368 A'' (2) + 22 17 -0.8420289114 -22.9127715428 A1 A' (1) + 23 18 -0.8098716144 -22.0377270029 E A' (1) + 24 155 -0.8098716143 -22.0377270028 E A'' (2) + 25 19 -0.8063703914 -21.9424538838 A1 A' (1) + 26 20 -0.7068067100 -19.2331883757 A1 A' (1) + 27 21 -0.6588076571 -17.9270677434 E A' (1) + 28 156 -0.6588076571 -17.9270677434 E A'' (2) + 29 157 -0.6449287118 -17.5494024417 E A'' (2) + 30 22 -0.6449287118 -17.5494024416 E A' (1) + 31 23 -0.6397687650 -17.4089931526 A1 A' (1) + 32 158 -0.6356742440 -17.2975755709 A2 A'' (2) + 33 24 -0.6337486094 -17.2451763891 E A' (1) + 34 159 -0.6337486094 -17.2451763891 E A'' (2) + 35 25 -0.6198519804 -16.8670298907 E A' (1) + 36 160 -0.6198519804 -16.8670298907 E A'' (2) + 37 26 -0.6034600447 -16.4209826417 A1 A' (1) + 38 161 -0.4945328388 -13.4569226793 E A'' (2) + 39 27 -0.4945328388 -13.4569226792 E A' (1) + 40 162 -0.3375895846 -9.1862796192 E A'' (2) + 41 28 -0.3375895846 -9.1862796188 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0092494084 0.2516891969 A1 A' (1) + 43 30 0.0268547228 0.7307541574 A1 A' (1) + 44 163 0.0308569631 0.8396606539 E A'' (2) + 45 31 0.0308569631 0.8396606539 E A' (1) + 46 32 0.0376784940 1.0252839459 A1 A' (1) + 47 164 0.0818622828 2.2275859645 E A'' (2) + 48 33 0.0818622829 2.2275859664 E A' (1) + 49 34 0.0818836235 2.2281666725 A1 A' (1) + 50 165 0.0865049611 2.3539196614 E A'' (2) + 51 35 0.0865049611 2.3539196615 E A' (1) + 52 36 0.0938189142 2.5529424441 A1 A' (1) + 53 37 0.1107211869 3.0128766661 E A' (1) + 54 166 0.1107211869 3.0128766662 E A'' (2) + 55 38 0.1183401913 3.2202003182 E A' (1) + 56 167 0.1183401913 3.2202003182 E A'' (2) + 57 39 0.1226860645 3.3384575393 A1 A' (1) + 58 168 0.1293843860 3.5207281323 A2 A'' (2) + 59 40 0.1374672499 3.7406740408 A1 A' (1) + 60 169 0.1413366172 3.8459648803 E A'' (2) + 61 41 0.1413366173 3.8459648818 E A' (1) + 62 170 0.1436703030 3.9094676995 E A'' (2) + 63 42 0.1436703031 3.9094677004 E A' (1) + 64 43 0.1447317826 3.9383520252 A1 A' (1) + 65 171 0.1524838116 4.1492954591 A2 A'' (2) + 66 172 0.1541737095 4.1952799197 E A'' (2) + 67 44 0.1541737095 4.1952799201 E A' (1) + 68 173 0.1737018425 4.7266674343 E A'' (2) + 69 45 0.1737018425 4.7266674345 E A' (1) + 70 174 0.1824421802 4.9645041140 E A'' (2) + 71 46 0.1824421803 4.9645041155 E A' (1) + 72 47 0.2101612003 5.7187769975 A1 A' (1) + 73 175 0.2320554281 6.3145492236 E A'' (2) + 74 48 0.2320554283 6.3145492294 E A' (1) + 75 49 0.2382170276 6.4822148696 A1 A' (1) + 76 50 0.2520771989 6.8593693050 A1 A' (1) + 77 176 0.2540771107 6.9137896722 E A'' (2) + 78 51 0.2540771109 6.9137896769 E A' (1) + 79 52 0.2717201789 7.3938819648 A1 A' (1) + 80 177 0.3019259668 8.2158232404 E A'' (2) + 81 53 0.3019259668 8.2158232409 E A' (1) + 82 54 0.3056154958 8.3162204294 A1 A' (1) + 83 178 0.3217432835 8.7550798427 E A'' (2) + 84 55 0.3217432835 8.7550798438 E A' (1) + 85 56 0.3283209885 8.9340682951 A1 A' (1) + 86 57 0.3416350982 9.2963636402 A1 A' (1) + 87 179 0.3566712658 9.7055185607 A2 A'' (2) + 88 58 0.3602866630 9.8038985212 E A' (1) + 89 180 0.3602866630 9.8038985214 E A'' (2) + 90 181 0.3788370138 10.3086792274 E A'' (2) + 91 59 0.3788370138 10.3086792289 E A' (1) + 92 60 0.3811822496 10.3724963378 A1 A' (1) + 93 182 0.3868662154 10.5271649110 E A'' (2) + 94 61 0.3868662154 10.5271649113 E A' (1) + 95 62 0.4175369471 11.3617579509 A1 A' (1) + 96 183 0.4537858525 12.3481408152 E A'' (2) + 97 63 0.4537858527 12.3481408185 E A' (1) + 98 64 0.4608348017 12.5399524729 A1 A' (1) + 99 184 0.4892987194 13.3144950508 E A'' (2) + 100 65 0.4892987196 13.3144950554 E A' (1) + 101 185 0.4952319338 13.4759460219 A2 A'' (2) + 102 186 0.5117262731 13.9247798135 E A'' (2) + 103 66 0.5117262734 13.9247798200 E A' (1) + 104 67 0.5141590006 13.9909776941 A1 A' (1) + 105 187 0.5530665031 15.0497046629 E A'' (2) + 106 68 0.5530665032 15.0497046647 E A' (1) + 107 188 0.6006982312 16.3458298774 E A'' (2) + 108 69 0.6006982312 16.3458298775 E A' (1) + 109 70 0.6104585852 16.6114226113 A1 A' (1) + 110 189 0.6124382403 16.6652917643 E A'' (2) + 111 71 0.6124382403 16.6652917651 E A' (1) + 112 72 0.6493096210 17.6686130428 A1 A' (1) + 113 190 0.6686656154 18.1953164277 E A'' (2) + 114 73 0.6686656157 18.1953164359 E A' (1) + 115 74 0.6724009760 18.2969607557 A1 A' (1) + 116 191 0.6802789108 18.5113302604 A2 A'' (2) + 117 192 0.7297394191 19.8572191153 E A'' (2) + 118 75 0.7297394191 19.8572191160 E A' (1) + 119 76 0.7413047606 20.1719280562 A1 A' (1) + 120 193 0.7462585315 20.3067270160 E A'' (2) + 121 77 0.7462585315 20.3067270164 E A' (1) + 122 78 0.7971990987 21.6928903196 A1 A' (1) + 123 194 0.8394693343 22.8431219079 E A'' (2) + 124 79 0.8394693344 22.8431219104 E A' (1) + 125 80 0.8939811534 24.3264639184 A1 A' (1) + 126 81 0.9085638663 24.7232797081 A1 A' (1) + 127 195 0.9181012155 24.9828041743 E A'' (2) + 128 82 0.9181012156 24.9828041766 E A' (1) + 129 196 0.9346089917 25.4320036012 E A'' (2) + 130 83 0.9346089917 25.4320036016 E A' (1) + 131 197 1.0092758754 27.4637928014 E A'' (2) + 132 84 1.0092758755 27.4637928044 E A' (1) + 133 85 1.0193106134 27.7368519056 A1 A' (1) + 134 198 1.0229698401 27.8364245257 A2 A'' (2) + 135 86 1.0454755566 28.4488362051 A1 A' (1) + 136 199 1.0768892456 29.3036461408 E A'' (2) + 137 87 1.0768892457 29.3036461431 E A' (1) + 138 200 1.1254648204 30.6254547300 A2 A'' (2) + 139 88 1.1340232659 30.8583418736 A1 A' (1) + 140 201 1.1631959180 31.6521700942 E A'' (2) + 141 89 1.1631959181 31.6521700962 E A' (1) + 142 202 1.1853304043 32.2544800880 E A'' (2) + 143 90 1.1853304043 32.2544800880 E A' (1) + 144 91 1.1885923662 32.3432425832 A1 A' (1) + 145 203 1.1962787074 32.5523985615 A2 A'' (2) + 146 204 1.2020171219 32.7085487577 E A'' (2) + 147 92 1.2020171219 32.7085487587 E A' (1) + 148 205 1.2502910570 34.0221493126 E A'' (2) + 149 93 1.2502910570 34.0221493128 E A' (1) + 150 94 1.2669875841 34.4764849135 A1 A' (1) + 151 206 1.2831309482 34.9157681831 E A'' (2) + 152 95 1.2831309482 34.9157681850 E A' (1) + 153 207 1.3185113113 35.8785168098 E A'' (2) + 154 96 1.3185113114 35.8785168106 E A' (1) + 155 97 1.3458068683 36.6212666766 A1 A' (1) + 156 208 1.3477539990 36.6742507963 E A'' (2) + 157 98 1.3477539991 36.6742507986 E A' (1) + 158 99 1.4268721203 38.8271643295 A1 A' (1) + 159 209 1.4291125593 38.8881297724 E A'' (2) + 160 100 1.4291125595 38.8881297789 E A' (1) + 161 210 1.4491326996 39.4329054853 E A'' (2) + 162 101 1.4491326997 39.4329054880 E A' (1) + 163 102 1.4745367239 40.1241841309 A1 A' (1) + 164 103 1.4873169790 40.4719525542 A1 A' (1) + 165 104 1.5198022009 41.3559203800 E A' (1) + 166 211 1.5198022009 41.3559203803 E A'' (2) + 167 212 1.5552323932 42.3200249266 A2 A'' (2) + 168 213 1.5775751745 42.9280029155 E A'' (2) + 169 105 1.5775751747 42.9280029217 E A' (1) + 170 106 1.6415803856 44.6696732531 A1 A' (1) + 171 214 1.6545022804 45.0212958869 A2 A'' (2) + 172 215 1.6633305211 45.2615245302 E A'' (2) + 173 107 1.6633305212 45.2615245333 E A' (1) + 174 108 1.6649685615 45.3060978770 A1 A' (1) + 175 216 1.7109239504 46.5566075835 E A'' (2) + 176 109 1.7109239505 46.5566075844 E A' (1) + 177 217 1.7209262500 46.8287839926 E A'' (2) + 178 110 1.7209262501 46.8287839935 E A' (1) + 179 218 1.7678562680 48.1058147034 E A'' (2) + 180 111 1.7678562680 48.1058147036 E A' (1) + 181 219 1.8433983583 50.1614194875 E A'' (2) + 182 112 1.8433983586 50.1614194957 E A' (1) + 183 220 1.8572029365 50.5370611565 E A'' (2) + 184 113 1.8572029365 50.5370611577 E A' (1) + 185 114 1.8710363059 50.9134862752 A1 A' (1) + 186 221 1.8770981348 51.0784370256 A2 A'' (2) + 187 115 1.9084862991 51.9325523973 A1 A' (1) + 188 222 1.9495002591 53.0485989884 E A'' (2) + 189 116 1.9495002591 53.0485989892 E A' (1) + 190 223 1.9522592795 53.1236757497 E A'' (2) + 191 117 1.9522592795 53.1236757509 E A' (1) + 192 224 2.1002360002 57.1503270331 E A'' (2) + 193 118 2.1002360006 57.1503270424 E A' (1) + 194 119 2.1257856941 57.8455695495 A1 A' (1) + 195 120 2.1730314218 59.1311911601 A1 A' (1) + 196 225 2.2246771452 60.5365427392 E A'' (2) + 197 121 2.2246771452 60.5365427400 E A' (1) + 198 122 2.2879889341 62.2593440994 A1 A' (1) + 199 226 2.3603658849 64.2288210574 E A'' (2) + 200 123 2.3603658849 64.2288210575 E A' (1) + 201 124 2.4784796476 67.4428599401 A1 A' (1) + 202 227 2.6145884814 71.1465696014 A2 A'' (2) + 203 228 2.6828266397 73.0034242884 E A'' (2) + 204 125 2.6828266398 73.0034242917 E A' (1) + 205 229 2.7645093966 75.2261251051 E A'' (2) + 206 126 2.7645093967 75.2261251055 E A' (1) + 207 127 2.8582340576 77.7765027892 A1 A' (1) + 208 128 2.9958662096 81.5216640440 A1 A' (1) + 209 230 3.0819049131 83.8628961933 E A'' (2) + 210 129 3.0819049134 83.8628962001 E A' (1) + 211 130 3.1244883060 85.0216492245 A1 A' (1) + 212 131 3.2040852051 87.1875909628 A1 A' (1) + 213 231 3.5923040543 97.7515629119 A2 A'' (2) + 214 232 3.6019702462 98.0145933654 E A'' (2) + 215 132 3.6019702462 98.0145933655 E A' (1) + 216 233 3.6353319012 98.9224101500 E A'' (2) + 217 133 3.6353319012 98.9224101501 E A' (1) + 218 134 3.6396563625 99.0400847235 A1 A' (1) + 219 234 3.6464914523 99.2260769745 E A'' (2) + 220 135 3.6464914524 99.2260769749 E A' (1) + 221 136 3.6630749226 99.6773361409 E A' (1) + 222 235 3.6630749226 99.6773361409 E A'' (2) + 223 137 3.6745765723 99.9903119406 A1 A' (1) + 224 138 3.7516528879 102.0876651172 A1 A' (1) + 225 236 3.7573728544 102.2433133185 E A'' (2) + 226 139 3.7573728544 102.2433133186 E A' (1) + 227 237 3.7736671674 102.6867041157 E A'' (2) + 228 140 3.7736671674 102.6867041158 E A' (1) + 229 238 3.8011042311 103.4333045751 E A'' (2) + 230 141 3.8011042311 103.4333045751 E A' (1) + 231 239 3.8295815277 104.2082112129 A2 A'' (2) + 232 142 4.0770577510 110.9423816064 A1 A' (1) + 233 240 4.1342907816 112.4997715456 E A'' (2) + 234 143 4.1342907817 112.4997715473 E A' (1) + 235 144 4.1720263163 113.5266076466 A1 A' (1) + 236 145 4.2211375314 114.8629917512 A1 A' (1) + 237 241 4.2727861801 116.2684229336 E A'' (2) + 238 146 4.2727861801 116.2684229337 E A' (1) + 239 242 4.5058133773 122.6094153387 E A'' (2) + 240 147 4.5058133774 122.6094153401 E A' (1) + 241 148 4.6304705911 126.0015105777 A1 A' (1) + 242 243 4.6746931652 127.2048679959 A2 A'' (2) + 243 149 4.8134135259 130.9796409157 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.97/ 3.53 seconds. +--executable xvscf finished with status 0 in 3.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69331768 AO integrals were read. + 72410057 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48059192 AO integrals were read. + 49892858 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94260924 AO integrals were read. + 98083646 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3599208 1 123 1.7209263 1 + 2 -31.9300662 1 124 1.7678563 1 + 3 -27.4160336 1 125 1.8433984 1 + 4 -27.4059387 1 126 1.8572029 1 + 5 -20.6754049 1 127 1.8710363 1 + 6 -20.6724285 1 128 1.9084863 1 + 7 -20.6724282 1 129 1.9495003 1 + 8 -11.3997761 1 130 1.9522593 1 + 9 -11.3994980 1 131 2.1002360 1 + 10 -11.3994945 1 132 2.1257857 1 + 11 -4.1222458 1 133 2.1730314 1 + 12 -2.7112221 1 134 2.2246771 1 + 13 -2.6993093 1 135 2.2879889 1 + 14 -1.5097729 1 136 2.3603659 1 + 15 -1.5073490 1 137 2.4784796 1 + 16 -1.5073466 1 138 2.6828266 1 + 17 -0.8420289 1 139 2.7645094 1 + 18 -0.8098716 1 140 2.8582341 1 + 19 -0.8063704 1 141 2.9958662 1 + 20 -0.7068067 1 142 3.0819049 1 + 21 -0.6588077 1 143 3.1244883 1 + 22 -0.6449287 1 144 3.2040852 1 + 23 -0.6397688 1 145 3.6019702 1 + 24 -0.6337486 1 146 3.6353319 1 + 25 -0.6198520 1 147 3.6396564 1 + 26 -0.6034600 1 148 3.6464915 1 + 27 -0.4945328 1 149 3.6630749 1 + 28 -0.3375896 1 150 3.6745766 1 + 29 -27.4059387 2 151 3.7516529 1 + 30 -20.6724285 2 152 3.7573729 1 + 31 -11.3994945 2 153 3.7736672 1 + 32 -2.6993093 2 154 3.8011042 1 + 33 -1.5073466 2 155 4.0770578 1 + 34 -0.8098716 2 156 4.1342908 1 + 35 -0.6588077 2 157 4.1720263 1 + 36 -0.6449287 2 158 4.2211375 1 + 37 -0.6356742 2 159 4.2727862 1 + 38 -0.6337486 2 160 4.5058134 1 + 39 -0.6198520 2 161 4.6304706 1 + 40 -0.4945328 2 162 4.8134135 1 + 41 -0.3375896 2 163 0.0308570 2 + 42 0.0092494 1 164 0.0818623 2 + 43 0.0268547 1 165 0.0865050 2 + 44 0.0308570 1 166 0.1107212 2 + 45 0.0376785 1 167 0.1183402 2 + 46 0.0818623 1 168 0.1293844 2 + 47 0.0818836 1 169 0.1413366 2 + 48 0.0865050 1 170 0.1436703 2 + 49 0.0938189 1 171 0.1524838 2 + 50 0.1107212 1 172 0.1541737 2 + 51 0.1183402 1 173 0.1737018 2 + 52 0.1226861 1 174 0.1824422 2 + 53 0.1374672 1 175 0.2320554 2 + 54 0.1413366 1 176 0.2540771 2 + 55 0.1436703 1 177 0.3019260 2 + 56 0.1447318 1 178 0.3217433 2 + 57 0.1541737 1 179 0.3566713 2 + 58 0.1737018 1 180 0.3602867 2 + 59 0.1824422 1 181 0.3788370 2 + 60 0.2101612 1 182 0.3868662 2 + 61 0.2320554 1 183 0.4537859 2 + 62 0.2382170 1 184 0.4892987 2 + 63 0.2520772 1 185 0.4952319 2 + 64 0.2540771 1 186 0.5117263 2 + 65 0.2717202 1 187 0.5530665 2 + 66 0.3019260 1 188 0.6006982 2 + 67 0.3056155 1 189 0.6124382 2 + 68 0.3217433 1 190 0.6686656 2 + 69 0.3283210 1 191 0.6802789 2 + 70 0.3416351 1 192 0.7297394 2 + 71 0.3602867 1 193 0.7462585 2 + 72 0.3788370 1 194 0.8394693 2 + 73 0.3811822 1 195 0.9181012 2 + 74 0.3868662 1 196 0.9346090 2 + 75 0.4175369 1 197 1.0092759 2 + 76 0.4537859 1 198 1.0229698 2 + 77 0.4608348 1 199 1.0768892 2 + 78 0.4892987 1 200 1.1254648 2 + 79 0.5117263 1 201 1.1631959 2 + 80 0.5141590 1 202 1.1853304 2 + 81 0.5530665 1 203 1.1962787 2 + 82 0.6006982 1 204 1.2020171 2 + 83 0.6104586 1 205 1.2502911 2 + 84 0.6124382 1 206 1.2831309 2 + 85 0.6493096 1 207 1.3185113 2 + 86 0.6686656 1 208 1.3477540 2 + 87 0.6724010 1 209 1.4291126 2 + 88 0.7297394 1 210 1.4491327 2 + 89 0.7413048 1 211 1.5198022 2 + 90 0.7462585 1 212 1.5552324 2 + 91 0.7971991 1 213 1.5775752 2 + 92 0.8394693 1 214 1.6545023 2 + 93 0.8939812 1 215 1.6633305 2 + 94 0.9085639 1 216 1.7109240 2 + 95 0.9181012 1 217 1.7209263 2 + 96 0.9346090 1 218 1.7678563 2 + 97 1.0092759 1 219 1.8433984 2 + 98 1.0193106 1 220 1.8572029 2 + 99 1.0454756 1 221 1.8770981 2 + 100 1.0768892 1 222 1.9495003 2 + 101 1.1340233 1 223 1.9522593 2 + 102 1.1631959 1 224 2.1002360 2 + 103 1.1853304 1 225 2.2246771 2 + 104 1.1885924 1 226 2.3603659 2 + 105 1.2020171 1 227 2.6145885 2 + 106 1.2502911 1 228 2.6828266 2 + 107 1.2669876 1 229 2.7645094 2 + 108 1.2831309 1 230 3.0819049 2 + 109 1.3185113 1 231 3.5923041 2 + 110 1.3458069 1 232 3.6019702 2 + 111 1.3477540 1 233 3.6353319 2 + 112 1.4268721 1 234 3.6464915 2 + 113 1.4291126 1 235 3.6630749 2 + 114 1.4491327 1 236 3.7573729 2 + 115 1.4745367 1 237 3.7736672 2 + 116 1.4873170 1 238 3.8011042 2 + 117 1.5198022 1 239 3.8295815 2 + 118 1.5775752 1 240 4.1342908 2 + 119 1.6415804 1 241 4.2727862 2 + 120 1.6633305 1 242 4.5058134 2 + 121 1.6649686 1 243 4.6746932 2 + 122 1.7109240 1 +------------------------------------------------------------------------ + -261.35992076656436 -31.930066171241545 -27.416033615059906 -27.405938673635845 -20.675404947875109 -20.672428491741744 -20.672428192126155 -11.399776107507209 -11.399497993670288 -11.399494537649259 -4.1222458149860719 -2.7112220945300494 -2.6993093487831592 -1.5097729157475603 -1.5073489794580028 -1.5073465995457309 -0.84202891143096970 -0.80987161435088673 -0.80637039143817324 -0.70680671000715134 -0.65880765707155609 -0.64492871176905764 -0.63976876503109759 -0.63374860938313571 -0.61985198042946876 -0.60346004465705960 -0.49453283875345216 -0.33758958461503863 -27.405938673635390 -20.672428491738607 -11.399494537645666 -2.6993093487843849 -1.5073465995428577 -0.80987161434844035 -0.65880765707022670 -0.64492871177136257 -0.63567424399706074 -0.63374860938174549 -0.61985198042831102 -0.49453283875525494 -0.33758958462913047 9.2494083540202963E-003 2.6854722768529390E-002 3.0856963117052598E-002 3.7678493988372259E-002 8.1862282914528420E-002 8.1883623471695796E-002 8.6504961064033131E-002 9.3818914187370067E-002 0.11072118685828831 0.11834019134154197 0.12268606451167130 0.13746724985770312 0.14133661729845726 0.14367030308479489 0.14473178255392050 0.15417370952677595 0.17370184253651719 0.18244218026349102 0.21016120031272706 0.23205542829635967 0.23821702756872171 0.25207719887651381 0.25407711086583740 0.27172017887214728 0.30192596679593908 0.30561549580591474 0.32174328350408427 0.32832098845447161 0.34163509820802079 0.36028666301481438 0.37883701381058082 0.38118224955149022 0.38686621538429300 0.41753694708828415 0.45378585267056348 0.46083480169124597 0.48929871957324533 0.51172627335218113 0.51415900060709485 0.55306650321591122 0.60069823122145660 0.61045858518405383 0.61243824028037264 0.64930962101755252 0.66866561572636929 0.67240097597103199 0.72973941912745921 0.74130476057162986 0.74625853150808463 0.79719909865238003 0.83946933438323401 0.89398115343324303 0.90856386625680152 0.91810121555955881 0.93460899167653888 1.0092758754925388 1.0193106134249337 1.0454755565678144 1.0768892456643440 1.1340232659230587 1.1631959180814395 1.1853304043347725 1.1885923662075055 1.2020171219481661 1.2502910569697261 1.2669875840810561 1.2831309482408157 1.3185113113590821 1.3458068683325815 1.3477539991077263 1.4268721203452897 1.4291125595212435 1.4491326996616336 1.4745367238822038 1.4873169790478278 1.5198022008695005 1.5775751747225619 1.6415803855505022 1.6633305212010399 1.6649685615381846 1.7109239504668210 1.7209262500594036 1.7678562679601939 1.8433983586323692 1.8572029365377976 1.8710363058995754 1.9084862990583666 1.9495002591174142 1.9522592795062430 2.1002360005849456 2.1257856941424089 2.1730314218445903 2.2246771452277132 2.2879889340502677 2.3603658848710105 2.4784796476048521 2.6828266398151808 2.7645093966617558 2.8582340576342138 2.9958662095798134 3.0819049133721124 3.1244883060406243 3.2040852051211957 3.6019702462268874 3.6353319012094243 3.6396563624718907 3.6464914523555310 3.6630749225661750 3.6745765722664112 3.7516528879289659 3.7573728544270941 3.7736671673876732 3.8011042310752092 4.0770577509987733 4.1342907816766736 4.1720263162589912 4.2211375314071491 4.2727861801284330 4.5058133773579421 4.6304705911302406 4.8134135258890218 3.0856963116421301E-002 8.1862282846096771E-002 8.6504961058911020E-002 0.11072118686020059 0.11834019134181711 0.12938438595879140 0.14133661724414578 0.14367030304962344 0.15248381157815738 0.15417370950958598 0.17370184252618362 0.18244218021084982 0.23205542808194440 0.25407711069138911 0.30192596677887829 0.32174328346276043 0.35667126577124475 0.36028666302144791 0.37883701375332041 0.38686621537308008 0.45378585254918652 0.48929871940389680 0.49523193377739361 0.51172627311233165 0.55306650314871686 0.60069823121774912 0.61243824025239135 0.66866561542459313 0.68027891078777436 0.72973941910251106 0.74625853149345189 0.83946933428948345 0.91810121547490342 0.93460899166229072 1.0092758753811020 1.0229698401034093 1.0768892455798449 1.1254648203593951 1.1631959180082920 1.1853304043326340 1.1962787074437111 1.2020171219129039 1.2502910569627672 1.2831309481706008 1.3185113113268616 1.3477539990220102 1.4291125592833995 1.4491326995619491 1.5198022008792467 1.5552323931679042 1.5775751744943181 1.6545022803536082 1.6633305210866609 1.7109239504330991 1.7209262500272537 1.7678562679535177 1.8433983583308520 1.8572029364939415 1.8770981348048748 1.9495002590847523 1.9522592794641878 2.1002360002431462 2.2246771451991201 2.3603658848669671 2.6145884814300522 2.6828266396938694 2.7645093966464960 3.0819049131225342 3.5923040543345688 3.6019702462235714 3.6353319012074854 3.6464914523429295 3.6630749225674490 3.7573728544258205 3.7736671673836892 3.8011042310739080 3.8295815277398693 4.1342907816136893 4.2727861801240543 4.5058133773045554 4.6746931652107255 + @CHECKOUT-I, Total execution time (CPU/WALL): 1093.76/ 204.32 seconds. +--executable xvtran finished with status 0 in 204.40 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306281 + PPPH 85169541 + PPHH 17238085 + PHPH 8882471 + PHHH 3600814 + HHHH 189369 + + TOTAL 220386561 + @CHECKOUT-I, Total execution time (CPU/WALL): 29.90/ 25.82 seconds. +--executable xintprc finished with status 0 in 26.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.73/ 6.74 seconds. +--executable xfillfc finished with status 0 in 6.76 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 27 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00100 2.00100 2.00065 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98240 1.98228 1.98228 1.98217 1.96277 1.96277 1.96274 + 1.96149 1.95085 1.93934 1.93934 1.93863 1.93863 1.93657 1.93573 + 1.93573 1.93131 1.93017 1.93017 1.91427 1.90385 1.90385 1.87206 + 1.87206 0.12270 0.12270 0.10308 0.10308 0.08745 0.07958 0.07072 + 0.06819 0.06819 0.02808 0.02650 0.02650 0.02423 0.02384 0.02384 + 0.02146 0.01814 0.01814 0.01317 0.01300 0.01300 0.01255 0.01240 + 0.01048 0.01009 0.01009 0.00932 0.00932 0.00905 0.00905 0.00890 + 0.00874 0.00874 0.00843 0.00833 0.00833 0.00767 0.00767 0.00764 + 0.00762 0.00707 0.00676 0.00671 0.00671 0.00662 0.00662 0.00619 + 0.00619 0.00571 0.00571 0.00524 0.00519 0.00519 0.00473 0.00427 + 0.00427 0.00407 0.00378 0.00378 0.00329 0.00329 0.00320 0.00298 + 0.00298 0.00288 0.00270 0.00259 0.00259 0.00244 0.00232 0.00232 + 0.00211 0.00211 0.00210 0.00205 0.00205 0.00172 0.00159 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00127 0.00127 0.00124 0.00121 + 0.00116 0.00116 0.00103 0.00102 0.00100 0.00094 0.00094 0.00086 + 0.00086 0.00075 0.00075 0.00071 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00053 0.00053 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00043 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1040.27/ 143.14 seconds. +--executable xdens finished with status 0 in 143.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 52.60/ 43.23 seconds. +--executable xanti finished with status 0 in 43.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1010.60/ 33.60 seconds. +--executable xbcktrn finished with status 0 in 33.71 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3289210232 + FE#1 y -0.0000000001 + C #2 x 1.3752423156 + C #2 y -0.0000000000 + C #3 x 0.0385243794 + C #3 y 1.5053038822 + C #3 z -2.6072628044 + C #4 x 0.0192621896 + C #4 y -1.5053038820 + O #5 x -1.7169715416 + O #5 y -0.0000000000 + O #6 x -0.0299855774 + O #6 y -1.7318230329 + O #6 z 2.9996054826 + O #7 x -0.0149927887 + O #7 y 1.7318230328 + + + FE#1 0.3289210232 -0.0000000001 0.0000000000 + C #2 1.3752423156 -0.0000000000 0.0000000000 + C #3 1 0.0192621897 0.7526519411 -1.3036314022 + C #3 2 0.0192621897 0.7526519411 1.3036314022 + C #4 0.0192621896 -1.5053038820 0.0000000000 + O #5 -1.7169715416 -0.0000000000 0.0000000000 + O #6 1 -0.0149927887 -0.8659115164 1.4998027413 + O #6 2 -0.0149927887 -0.8659115164 -1.4998027413 + O #7 -0.0149927887 1.7318230328 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -37.8961091995 + FE#1 y 0.0000000147 + C #2 x -0.1227557488 + C #2 y 0.0000000038 + C #3 x -8.6169763713 + C #3 y -1.3755690933 + C #3 z 2.3825555264 + C #4 x -4.3084881845 + C #4 y 1.3755690691 + O #5 x 58.2310970968 + O #5 y -0.0000000006 + O #6 x -4.8578450613 + O #6 y 55.3604742478 + O #6 z -95.8871541197 + O #7 x -2.4289225314 + O #7 y -55.3604742414 + + + FE#1 -37.8961091995 0.0000000147 0.0000000000 + C #2 -0.1227557488 0.0000000038 0.0000000000 + C #3 1 -4.3084881857 -0.6877845467 1.1912777632 + C #3 2 -4.3084881857 -0.6877845467 -1.1912777632 + C #4 -4.3084881845 1.3755690691 0.0000000000 + O #5 58.2310970968 -0.0000000006 0.0000000000 + O #6 1 -2.4289225307 27.6802371239 -47.9435770598 + O #6 2 -2.4289225307 27.6802371239 47.9435770598 + O #7 -2.4289225314 -55.3604742414 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1264834508 + FE#1 y -0.0000000006 + C #2 x 1.0422310468 + C #2 y -0.0000000001 + C #3 x -0.0503028060 + C #3 y 1.0132516790 + C #3 z -1.7550033881 + C #4 x -0.0251514031 + C #4 y -1.0132516781 + O #5 x -0.8109993987 + O #5 y 0.0000000000 + O #6 x -0.0195293254 + O #6 y -0.8069896757 + O #6 z 1.3977471192 + O #7 x -0.0097646627 + O #7 y 0.8069896755 + + + FE#1 -0.1264834508 -0.0000000006 0.0000000000 + C #2 1.0422310468 -0.0000000001 0.0000000000 + C #3 1 -0.0251514030 0.5066258395 -0.8775016941 + C #3 2 -0.0251514030 0.5066258395 0.8775016941 + C #4 -0.0251514031 -1.0132516781 0.0000000000 + O #5 -0.8109993987 0.0000000000 0.0000000000 + O #6 1 -0.0097646627 -0.4034948378 0.6988735596 + O #6 2 -0.0097646627 -0.4034948378 -0.6988735596 + O #7 -0.0097646627 0.8069896755 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.93064254 -4.90720473 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.33 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 18.5364904689 + FE#1 y -0.0000000139 + C #2 x 6.5764052175 + C #2 y -0.0000000037 + C #3 x 3.6687637584 + C #3 y 6.1292928493 + C #3 z -10.6162465980 + C #4 x 1.8343818782 + C #4 y -6.1292928262 + O #5 x -34.0349636221 + O #5 y 0.0000000006 + O #6 x 2.2792815323 + O #6 y -32.1830262991 + O #6 z 55.7426366833 + O #7 x 1.1396407668 + O #7 y 32.1830262930 + + + FE#1 18.5364904689 -0.0000000139 0.0000000000 + C #2 6.5764052175 -0.0000000037 0.0000000000 + C #3 1 1.8343818792 3.0646464246 -5.3081232990 + C #3 2 1.8343818792 3.0646464246 5.3081232990 + C #4 1.8343818782 -6.1292928262 0.0000000000 + O #5 -34.0349636221 0.0000000006 0.0000000000 + O #6 1 1.1396407662 -16.0915131496 27.8713183416 + O #6 2 1.1396407662 -16.0915131496 -27.8713183416 + O #7 1.1396407668 32.1830262930 0.0000000000 + + + Evaluation of 2e integral derivatives required 2089.89 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0008105910 + FE#1 y -0.0000000000 + C #2 x 0.0089202119 + C #2 y 0.0000000000 + C #3 x -0.0012889332 + C #3 y 0.0075828838 + C #3 z -0.0131339400 + C #4 x -0.0006444666 + C #4 y -0.0075828838 + O #5 x -0.0058365491 + O #5 y -0.0000000000 + O #6 x -0.0002264480 + O #6 y -0.0058591781 + O #6 z 0.0101483942 + O #7 x -0.0001132240 + O #7 y 0.0058591781 + + + FE#1 -0.0008105910 -0.0000000000 0.0000000000 + C #2 0.0089202119 0.0000000000 0.0000000000 + C #3 1 -0.0006444666 0.0037914419 -0.0065669700 + C #3 2 -0.0006444666 0.0037914419 0.0065669700 + C #4 -0.0006444666 -0.0075828838 0.0000000000 + O #5 -0.0058365491 -0.0000000000 0.0000000000 + O #6 1 -0.0001132240 -0.0029295891 0.0050741971 + O #6 2 -0.0001132240 -0.0029295891 -0.0050741971 + O #7 -0.0001132240 0.0058591781 0.0000000000 + + + Molecular gradient norm 0.240E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.52665792 -1.33863114 + y 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2094.19/ 178.88 seconds. +--executable xvdint finished with status 0 in 179.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + -0.000810591039709 -0.000000000001469 0.000000000000000 + 0.008920211878356 0.000000000000540 0.000000000000000 + -0.000644466582974 0.003791441900346 -0.006566970004241 + -0.000644466582974 0.003791441900346 0.006566970004241 + -0.000644466581929 -0.007582883796585 0.000000000000000 + -0.005836549098710 -0.000000000000216 0.000000000000000 + -0.000113223997233 -0.002929589059767 0.005074197096623 + -0.000113223997233 -0.002929589059767 -0.005074197096623 + -0.000113223997496 0.005859178116743 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .33853E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.337612233541518 0.008920211878345 + [rFeCE] 3.493374617231021 0.007600342626228 + [aCAxC] 1.604624920808572 0.001015598639793 + [rFeCE] 3.493374617231021 0.007600342626228 + [aCAxC] 1.604624920808572 0.001015598639793 + [dC ] 2.094395102393195 0.000000000000000 + [rFeCE] 3.493374617231021 0.007600342626228 + [aCAxC] 1.604624920808572 0.001015598639793 + [dnC ] -2.094395102393195 0.000000000001427 + [rFeOA] 5.530423354389901 -0.005836549098721 + [aCAxC] 1.604624920808572 0.001015598639793 + [d0 ] 0.000000000000000 -0.000000000000413 + [rFeOE] 5.680034526856908 -0.005856156234960 + [aCAxO] 1.588955138351738 0.001247308287811 + [d0 ] 0.000000000000000 -0.000000000000413 + [rFeOE] 5.680034526856907 -0.005856156234960 + [aCAxO] 1.588955138351738 0.001247308287811 + [d0 ] 0.000000000000000 -0.000000000000413 + [rFeOE] 5.680034526856907 -0.005856156234960 + [aCAxO] 1.588955138351738 0.001247308287811 + [d0 ] -0.000000000000000 -0.000000000000413 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 0.000000 + aCAxC 0.000000 0.000000 0.250000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 0.000000 0.000000 0.000000 0.000000 + + aCAxO + rFeCA 0.000000 + rFeCE 0.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.250000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.000000 0.000000 1.000000 0.000000 0.000000 + rFeCE 0.000000 0.000000 0.000000 0.000000 0.000000 + aCAxC 1.000000 0.000000 0.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 0.000000 1.000000 + aCAxO 0.000000 1.000000 0.000000 0.000000 0.000000 + + 6 + rFeCA 0.000000 + rFeCE 1.000000 + aCAxC 0.000000 + rFeOA 0.000000 + rFeOE 0.000000 + aCAxO 0.000000 + The eigenvalues of the Hessian matrix: + 0.25000 0.25000 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + 0.00203 0.00216 0.00892 -0.00584 -0.01014 0.01316 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01572. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0089202119 -0.0047203728 1.7661883241 1.7614679513 + rFeCE 0.0076003426 -0.0040219281 1.8486142275 1.8445922994 + aCAxC 0.0010155986 -0.2327580630 91.9382356638 91.7054776009 + rFeOA -0.0058365491 0.0030885688 2.9265739914 2.9296625602 + rFeOE -0.0058561562 0.0030989444 3.0057448140 3.0088437584 + aCAxO 0.0012473083 -0.2858620026 91.0404232632 90.7545612606 +-------------------------------------------------------------------------- + Minimum force: 0.001015599 / RMS force: 0.005891837 + Updating structure... + Rotational constants (in cm-1): + 0.0302803060 0.0393341311 0.0393341311 + Rotational constants (in MHz): + 907.7808642765 1179.2077507109 1179.2077507109 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.72160809 -0.00000000 0.00000000 + C 6 2.60708393 -0.00000000 0.00000000 + C 6 -0.82535102 1.74211507 -3.01743182 + C 6 -0.82535102 -3.48423014 -0.00000000 + C 6 -0.82535102 1.74211507 3.01743182 + O 8 4.81465182 -0.00000000 0.00000000 + O 8 -0.79648671 2.84269881 -4.92369877 + O 8 -0.79648671 -5.68539762 -0.00000000 + O 8 -0.79648671 2.84269881 4.92369877 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76147 0.00000 + C [ 3] 1.84459 2.58818 0.00000 + C [ 4] 1.84459 2.58818 3.19351 0.00000 + C [ 5] 1.84459 2.58818 3.19351 3.19351 0.00000 + O [ 6] 2.92966 1.16819 3.50815 3.50815 3.50815 + O [ 7] 3.00884 3.50649 1.16491 4.24246 4.24246 + O [ 8] 3.00884 3.50649 4.24246 1.16491 4.24246 + O [ 9] 3.00884 3.50649 4.24246 4.24246 1.16491 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.22708 0.00000 + O [ 8] 4.22708 5.21102 0.00000 + O [ 9] 4.22708 5.21102 5.21102 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0302803060 0.0393341311 0.0393341311 + Rotational constants (in MHz): + 907.7808642765 1179.2077507109 1179.2077507109 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.36/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.721608088325550 -0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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INTEGRALS 211674603. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1322.12/ 58.54 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1323.34/ 58.76 seconds. +--executable xvmol finished with status 0 in 58.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.67/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha 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0.7182343609D-09 + current occupation vector + 28 13 + 28 13 + 242 -1713.241227745768356 0.1596326404D-08 + current occupation vector + 28 13 + 28 13 + 243 -1713.241227745770175 0.4665881015D-09 + current occupation vector + 28 13 + 28 13 + 244 -1713.241227745770630 0.4089737438D-09 + current occupation vector + 28 13 + 28 13 + 245 -1713.241227745764718 0.3725930675D-09 + current occupation vector + 28 13 + 28 13 + 246 -1713.241227745740616 0.3739016874D-09 + current occupation vector + 28 13 + 28 13 + 247 -1713.241227745768356 0.4993505609D-09 + current occupation vector + 28 13 + 28 13 + 248 -1713.241227745738342 0.1420957796D-08 + current occupation vector + 28 13 + 28 13 + 249 -1713.241227745733340 0.4870567283D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999744 + E(SCF)= -1713.241227745736978 0.5746264575D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3640133902 -7112.0763753227 A1 A' (1) + 2 2 -31.9345356100 -868.9828921853 A1 A' (1) + 3 3 -27.4203823535 -746.1465371956 A1 A' (1) + 4 150 -27.4103946310 -745.8747574490 E A'' (2) + 5 4 -27.4103946310 -745.8747574490 E A' (1) + 6 5 -20.6757773681 -562.6165050568 A1 A' (1) + 7 6 -20.6730801638 -562.5431103967 A' (1) + 8 151 -20.6730801638 -562.5431103966 A'' (2) + 9 7 -20.6730798383 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E A' (1) + 31 23 -0.6388964850 -17.3852572074 A1 A' (1) + 32 158 -0.6332867889 -17.2326096147 A2 A'' (2) + 33 24 -0.6330777217 -17.2269206084 E A' (1) + 34 159 -0.6330777217 -17.2269206084 E A'' (2) + 35 25 -0.6179724265 -16.8158846294 E A' (1) + 36 160 -0.6179724265 -16.8158846294 E A'' (2) + 37 26 -0.6032920808 -16.4164121131 A1 A' (1) + 38 161 -0.4975657801 -13.5394532092 E A'' (2) + 39 27 -0.4975657801 -13.5394532091 E A' (1) + 40 162 -0.3410061150 -9.2792481372 E A'' (2) + 41 28 -0.3410061150 -9.2792481372 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0080704125 0.2196070892 A1 A' (1) + 43 30 0.0266429464 0.7249914282 A1 A' (1) + 44 163 0.0307980846 0.8380584869 E A'' (2) + 45 31 0.0307980846 0.8380584870 E A' (1) + 46 32 0.0366305504 0.9967679511 A1 A' (1) + 47 33 0.0816283435 2.2212201521 E A' (1) + 48 164 0.0816283436 2.2212201528 E A'' (2) + 49 34 0.0818158460 2.2263223540 A1 A' (1) + 50 35 0.0855038301 2.3266775037 E A' (1) 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6.2961473058 E A' (1) + 74 175 0.2313791701 6.2961473090 E A'' (2) + 75 49 0.2363403025 6.4311465853 A1 A' (1) + 76 50 0.2519520450 6.8559636940 A1 A' (1) + 77 51 0.2541677117 6.9162550519 E A' (1) + 78 176 0.2541677119 6.9162550568 E A'' (2) + 79 52 0.2708369646 7.3698484829 A1 A' (1) + 80 53 0.3007477587 8.1837625696 E A' (1) + 81 177 0.3007477587 8.1837625699 E A'' (2) + 82 54 0.3046825285 8.2908330992 A1 A' (1) + 83 178 0.3214664349 8.7475464099 E A'' (2) + 84 55 0.3214664349 8.7475464099 E A' (1) + 85 56 0.3279441284 8.9238134110 A1 A' (1) + 86 57 0.3415530527 9.2941310676 A1 A' (1) + 87 179 0.3569777330 9.7138579576 A2 A'' (2) + 88 180 0.3601501377 9.8001834781 E A'' (2) + 89 58 0.3601501377 9.8001834785 E A' (1) + 90 59 0.3791411118 10.3169541561 E A' (1) + 91 181 0.3791411118 10.3169541567 E A'' (2) + 92 60 0.3796236187 10.3300838355 A1 A' (1) + 93 61 0.3857869433 10.4977964259 E A' (1) + 94 182 0.3857869435 10.4977964293 E A'' (2) + 95 62 0.4167750666 11.3410261275 A1 A' (1) + 96 63 0.4530828848 12.3290120893 E A' (1) + 97 183 0.4530828848 12.3290120904 E A'' (2) + 98 64 0.4603991403 12.5280975245 A1 A' (1) + 99 65 0.4882180444 13.2850883891 E A' (1) + 100 184 0.4882180446 13.2850883935 E A'' (2) + 101 185 0.4948421767 13.4653401918 A2 A'' (2) + 102 66 0.5112842138 13.9127507674 E A' (1) + 103 186 0.5112842140 13.9127507725 E A'' (2) + 104 67 0.5129229157 13.9573421138 A1 A' (1) + 105 68 0.5521892687 15.0258338988 E A' (1) + 106 187 0.5521892687 15.0258339004 E A'' (2) + 107 69 0.6010373792 16.3550585633 E A' (1) + 108 188 0.6010373792 16.3550585636 E A'' (2) + 109 70 0.6094703657 16.5845317912 A1 A' (1) + 110 189 0.6118065710 16.6481031697 E A'' (2) + 111 71 0.6118065710 16.6481031698 E A' (1) + 112 72 0.6464221352 17.5900405602 A1 A' (1) + 113 73 0.6672871770 18.1578072110 E A' (1) + 114 190 0.6672871772 18.1578072157 E A'' (2) + 115 74 0.6721744329 18.2907962061 A1 A' (1) + 116 191 0.6795326224 18.4910227219 A2 A'' (2) + 117 75 0.7285549830 19.8249889716 E A' (1) + 118 192 0.7285549831 19.8249889719 E A'' (2) + 119 76 0.7395769457 20.1249118232 A1 A' (1) + 120 193 0.7463814059 20.3100705995 E A'' (2) + 121 77 0.7463814059 20.3100705997 E A' (1) + 122 78 0.7973888460 21.6980536075 A1 A' (1) + 123 194 0.8336047735 22.6835390957 E A'' (2) + 124 79 0.8336047735 22.6835390958 E A' (1) + 125 80 0.8910271848 24.2460823444 A1 A' (1) + 126 81 0.9021639561 24.5491292985 A1 A' (1) + 127 82 0.9145399592 24.8858974637 E A' (1) + 128 195 0.9145399592 24.8858974637 E A'' (2) + 129 196 0.9357134086 25.4620563147 E A'' (2) + 130 83 0.9357134086 25.4620563151 E A' (1) + 131 84 1.0080423981 27.4302281771 E A' (1) + 132 197 1.0080423982 27.4302281806 E A'' (2) + 133 85 1.0157446552 27.6398172488 A1 A' (1) + 134 198 1.0218961094 27.8072068285 A2 A'' (2) + 135 86 1.0431738652 28.3862039979 A1 A' (1) + 136 87 1.0758541699 29.2754802994 E A' (1) + 137 199 1.0758541699 29.2754803000 E A'' (2) + 138 200 1.1245318668 30.6000677723 A2 A'' (2) + 139 88 1.1307148542 30.7683154135 A1 A' (1) + 140 89 1.1612739393 31.5998703955 E A' (1) + 141 201 1.1612739393 31.5998703958 E A'' (2) + 142 90 1.1837955323 32.2127140958 E A' (1) + 143 202 1.1837955323 32.2127140959 E A'' (2) + 144 91 1.1863605519 32.2825118283 A1 A' (1) + 145 203 1.1951207191 32.5208880957 A2 A'' (2) + 146 204 1.2013860962 32.6913776751 E A'' (2) + 147 92 1.2013860962 32.6913776758 E A' (1) + 148 93 1.2487989771 33.9815477545 E A' (1) + 149 205 1.2487989771 33.9815477546 E A'' (2) + 150 94 1.2675041786 34.4905421641 A1 A' (1) + 151 206 1.2823389329 34.8942163512 E A'' (2) + 152 95 1.2823389329 34.8942163524 E A' (1) + 153 96 1.3167025825 35.8292987957 E A' (1) + 154 207 1.3167025826 35.8292987977 E A'' (2) + 155 97 1.3444352418 36.5839428209 A1 A' (1) + 156 98 1.3458847424 36.6233857376 E A' (1) + 157 208 1.3458847425 36.6233857392 E A'' (2) + 158 99 1.4245516043 38.7640198772 A1 A' (1) + 159 100 1.4286337126 38.8750996919 E A' (1) + 160 209 1.4286337127 38.8750996956 E A'' (2) + 161 101 1.4479966589 39.4019922460 E A' (1) + 162 210 1.4479966589 39.4019922464 E A'' (2) + 163 102 1.4741325181 40.1131851326 A1 A' (1) + 164 103 1.4858263693 40.4313910005 A1 A' (1) + 165 104 1.5194109746 41.3452745728 E A' (1) + 166 211 1.5194109746 41.3452745730 E A'' (2) + 167 212 1.5530062882 42.2594495309 A2 A'' (2) + 168 105 1.5748268812 42.8532180539 E A' (1) + 169 213 1.5748268812 42.8532180541 E A'' (2) + 170 106 1.6386985218 44.5912537548 A1 A' (1) + 171 214 1.6525764160 44.9688904534 A2 A'' (2) + 172 215 1.6620781809 45.2274466222 E A'' (2) + 173 107 1.6620781810 45.2274466227 E A' (1) + 174 108 1.6634590162 45.2650210612 A1 A' (1) + 175 216 1.7091706094 46.5088967474 E A'' (2) + 176 109 1.7091706094 46.5088967491 E A' (1) + 177 110 1.7209457244 46.8293139184 E A' (1) + 178 217 1.7209457245 46.8293139197 E A'' (2) + 179 111 1.7652169643 48.0339955995 E A' (1) + 180 218 1.7652169643 48.0339955999 E A'' (2) + 181 219 1.8437174177 50.1701015335 E A'' (2) + 182 112 1.8437174178 50.1701015376 E A' (1) + 183 220 1.8542103258 50.4556280807 E A'' (2) + 184 113 1.8542103259 50.4556280821 E A' (1) + 185 114 1.8703340864 50.8943779116 A1 A' (1) + 186 221 1.8744297397 51.0058263040 A2 A'' (2) + 187 115 1.9084980678 51.9328726415 A1 A' (1) + 188 116 1.9446231422 52.9158858901 E A' (1) + 189 222 1.9446231422 52.9158858907 E A'' (2) + 190 117 1.9484024260 53.0187254321 E A' (1) + 191 223 1.9484024261 53.0187254338 E A'' (2) + 192 224 2.0967858207 57.0564428754 E A'' (2) + 193 118 2.0967858210 57.0564428841 E A' (1) + 194 119 2.1199797990 57.6875831103 A1 A' (1) + 195 120 2.1764166895 59.2233089749 A1 A' (1) + 196 225 2.2252113676 60.5510796690 E A'' (2) + 197 121 2.2252113676 60.5510796698 E A' (1) + 198 122 2.2824005814 62.1072772916 A1 A' (1) + 199 226 2.3552453145 64.0894832549 E A'' (2) + 200 123 2.3552453145 64.0894832549 E A' (1) + 201 124 2.4656396835 67.0934667536 A1 A' (1) + 202 227 2.6172380565 71.2186682034 A2 A'' (2) + 203 125 2.6741314346 72.7668157288 E A' (1) + 204 228 2.6741314347 72.7668157329 E A'' (2) + 205 126 2.7678360027 75.3166466584 E A' (1) + 206 229 2.7678360027 75.3166466588 E A'' (2) + 207 127 2.8553502056 77.6980291871 A1 A' (1) + 208 128 3.0017921890 81.6829181414 A1 A' (1) + 209 129 3.0855571694 83.9622791387 E A' (1) + 210 230 3.0855571695 83.9622791424 E A'' (2) + 211 130 3.1235259070 84.9954610158 A1 A' (1) + 212 131 3.1917714465 86.8525165568 A1 A' (1) + 213 231 3.5921269197 97.7467428342 A2 A'' (2) + 214 232 3.5954312934 97.8366594142 E A'' (2) + 215 132 3.5954312935 97.8366594149 E A' (1) + 216 233 3.6331600021 98.8633097707 E A'' (2) + 217 133 3.6331600021 98.8633097713 E A' (1) + 218 134 3.6378551444 98.9910710868 A1 A' (1) + 219 234 3.6450391298 99.1865572689 E A'' (2) + 220 135 3.6450391298 99.1865572700 E A' (1) + 221 235 3.6613566692 99.6305800887 E A'' (2) + 222 136 3.6613566692 99.6305800888 E A' (1) + 223 137 3.6666941143 99.7758193543 A1 A' (1) + 224 138 3.7480752748 101.9903133144 A1 A' (1) + 225 236 3.7562280287 102.2121610280 E A'' (2) + 226 139 3.7562280288 102.2121610281 E A' (1) + 227 237 3.7724059540 102.6523847539 E A'' (2) + 228 140 3.7724059540 102.6523847543 E A' (1) + 229 238 3.7989736924 103.3753296696 E A'' (2) + 230 141 3.7989736924 103.3753296696 E A' (1) + 231 239 3.8263588262 104.1205170461 A2 A'' (2) + 232 142 4.0745521462 110.8742006328 A1 A' (1) + 233 143 4.1249247697 112.2449094051 E A' (1) + 234 240 4.1249247698 112.2449094061 E A'' (2) + 235 144 4.1617924124 113.2481289653 A1 A' (1) + 236 145 4.2185544434 114.7927023533 A1 A' (1) + 237 241 4.2687748746 116.1592697601 E A'' (2) + 238 146 4.2687748746 116.1592697603 E A' (1) + 239 147 4.5069785958 122.6411225472 E A' (1) + 240 242 4.5069785959 122.6411225493 E A'' (2) + 241 148 4.6309888141 126.0156121427 A1 A' (1) + 242 243 4.6699047634 127.0745689595 A2 A'' (2) + 243 149 4.8202327094 131.1652003325 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1051.73/ 440.67 seconds. +--executable xvscf finished with status 0 in 440.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337062 AO integrals were read. + 51785061 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48064380 AO integrals were read. + 38148933 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94273161 AO integrals were read. + 74914650 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5047280 1 114 2.0967858 1 + 2 -1.5028339 1 115 2.1199798 1 + 3 -1.5027607 1 116 2.1764167 1 + 4 -0.8444629 1 117 2.2252114 1 + 5 -0.8103685 1 118 2.2824006 1 + 6 -0.8063466 1 119 2.3552453 1 + 7 -0.7070680 1 120 2.4656397 1 + 8 -0.6580979 1 121 2.6741314 1 + 9 -0.6432036 1 122 2.7678360 1 + 10 -0.6388965 1 123 2.8553502 1 + 11 -0.6330777 1 124 3.0017922 1 + 12 -0.6179724 1 125 3.0855572 1 + 13 -0.6032921 1 126 3.1235259 1 + 14 -0.4975658 1 127 3.1917714 1 + 15 -0.3410061 1 128 3.5954313 1 + 16 -1.5028339 2 129 3.6331600 1 + 17 -0.8103685 2 130 3.6378551 1 + 18 -0.6580979 2 131 3.6450391 1 + 19 -0.6432036 2 132 3.6613567 1 + 20 -0.6332868 2 133 3.6666941 1 + 21 -0.6330777 2 134 3.7480753 1 + 22 -0.6179724 2 135 3.7562280 1 + 23 -0.4975658 2 136 3.7724060 1 + 24 -0.3410061 2 137 3.7989737 1 + 25 0.0080704 1 138 4.0745521 1 + 26 0.0266429 1 139 4.1249248 1 + 27 0.0307981 1 140 4.1617924 1 + 28 0.0366306 1 141 4.2185544 1 + 29 0.0816283 1 142 4.2687749 1 + 30 0.0818158 1 143 4.5069786 1 + 31 0.0855038 1 144 4.6309888 1 + 32 0.0934208 1 145 4.8202327 1 + 33 0.1087315 1 146 0.0307981 2 + 34 0.1170790 1 147 0.0816283 2 + 35 0.1221369 1 148 0.0855038 2 + 36 0.1375268 1 149 0.1087315 2 + 37 0.1398604 1 150 0.1170790 2 + 38 0.1431772 1 151 0.1253688 2 + 39 0.1446935 1 152 0.1398604 2 + 40 0.1546970 1 153 0.1431772 2 + 41 0.1711012 1 154 0.1527249 2 + 42 0.1823328 1 155 0.1546970 2 + 43 0.2090068 1 156 0.1711012 2 + 44 0.2313792 1 157 0.1823328 2 + 45 0.2363403 1 158 0.2313792 2 + 46 0.2519520 1 159 0.2541677 2 + 47 0.2541677 1 160 0.3007478 2 + 48 0.2708370 1 161 0.3214664 2 + 49 0.3007478 1 162 0.3569777 2 + 50 0.3046825 1 163 0.3601501 2 + 51 0.3214664 1 164 0.3791411 2 + 52 0.3279441 1 165 0.3857869 2 + 53 0.3415531 1 166 0.4530829 2 + 54 0.3601501 1 167 0.4882180 2 + 55 0.3791411 1 168 0.4948422 2 + 56 0.3796236 1 169 0.5112842 2 + 57 0.3857869 1 170 0.5521893 2 + 58 0.4167751 1 171 0.6010374 2 + 59 0.4530829 1 172 0.6118066 2 + 60 0.4603991 1 173 0.6672872 2 + 61 0.4882180 1 174 0.6795326 2 + 62 0.5112842 1 175 0.7285550 2 + 63 0.5129229 1 176 0.7463814 2 + 64 0.5521893 1 177 0.8336048 2 + 65 0.6010374 1 178 0.9145400 2 + 66 0.6094704 1 179 0.9357134 2 + 67 0.6118066 1 180 1.0080424 2 + 68 0.6464221 1 181 1.0218961 2 + 69 0.6672872 1 182 1.0758542 2 + 70 0.6721744 1 183 1.1245319 2 + 71 0.7285550 1 184 1.1612739 2 + 72 0.7395769 1 185 1.1837955 2 + 73 0.7463814 1 186 1.1951207 2 + 74 0.7973888 1 187 1.2013861 2 + 75 0.8336048 1 188 1.2487990 2 + 76 0.8910272 1 189 1.2823389 2 + 77 0.9021640 1 190 1.3167026 2 + 78 0.9145400 1 191 1.3458847 2 + 79 0.9357134 1 192 1.4286337 2 + 80 1.0080424 1 193 1.4479967 2 + 81 1.0157447 1 194 1.5194110 2 + 82 1.0431739 1 195 1.5530063 2 + 83 1.0758542 1 196 1.5748269 2 + 84 1.1307149 1 197 1.6525764 2 + 85 1.1612739 1 198 1.6620782 2 + 86 1.1837955 1 199 1.7091706 2 + 87 1.1863606 1 200 1.7209457 2 + 88 1.2013861 1 201 1.7652170 2 + 89 1.2487990 1 202 1.8437174 2 + 90 1.2675042 1 203 1.8542103 2 + 91 1.2823389 1 204 1.8744297 2 + 92 1.3167026 1 205 1.9446231 2 + 93 1.3444352 1 206 1.9484024 2 + 94 1.3458847 1 207 2.0967858 2 + 95 1.4245516 1 208 2.2252114 2 + 96 1.4286337 1 209 2.3552453 2 + 97 1.4479967 1 210 2.6172381 2 + 98 1.4741325 1 211 2.6741314 2 + 99 1.4858264 1 212 2.7678360 2 + 100 1.5194110 1 213 3.0855572 2 + 101 1.5748269 1 214 3.5921269 2 + 102 1.6386985 1 215 3.5954313 2 + 103 1.6620782 1 216 3.6331600 2 + 104 1.6634590 1 217 3.6450391 2 + 105 1.7091706 1 218 3.6613567 2 + 106 1.7209457 1 219 3.7562280 2 + 107 1.7652170 1 220 3.7724060 2 + 108 1.8437174 1 221 3.7989737 2 + 109 1.8542103 1 222 3.8263588 2 + 110 1.8703341 1 223 4.1249248 2 + 111 1.9084981 1 224 4.2687749 2 + 112 1.9446231 1 225 4.5069786 2 + 113 1.9484024 1 226 4.6699048 2 +------------------------------------------------------------------------ + -1.5047280416112396 -1.5028338884861214 -1.5027606622030201 -0.84446285288461109 -0.81036853876939074 -0.80634658364823208 -0.70706799474107185 -0.65809786987674401 -0.64320360413382116 -0.63889648504171836 -0.63307772174528743 -0.61797242654763773 -0.60329208081069030 -0.49756578010453500 -0.34100611500610212 -1.5028338884857808 -0.81036853876903159 -0.65809786987654140 -0.64320360413404376 -0.63328678889352619 -0.63307772174509491 -0.61797242654735896 -0.49756578010552865 -0.34100611500795625 8.0704125156329139E-003 2.6642946357649355E-002 3.0798084560166594E-002 3.6630550401627181E-002 8.1628343529137837E-002 8.1815846012573926E-002 8.5503830124449093E-002 9.3420825246356060E-002 0.10873150343368052 0.11707897739661607 0.12213688221306883 0.13752679291948045 0.13986039222507238 0.14317715474457623 0.14469351661790555 0.15469697535345187 0.17110119273093416 0.18233276450508476 0.20900676014625791 0.23137917000735325 0.23634030254106370 0.25195204496804507 0.25416771173259051 0.27083696461191259 0.30074775873473736 0.30468252853323852 0.32146643488612042 0.32794412837521159 0.34155305266666719 0.36015013770098764 0.37914111180762622 0.37962361867757038 0.38578694333766533 0.41677506655141028 0.45308288476249386 0.46039914032814688 0.48821804440464889 0.51128421377401501 0.51292291570321646 0.55218926865647677 0.60103737920672651 0.60947036567212654 0.61180657098725288 0.64642213523640812 0.66728717698944040 0.67217443292802792 0.72855498304298538 0.73957694569882315 0.74638140594079094 0.79738884600321325 0.83360477350094520 0.89102718476191478 0.90216395607914990 0.91453995917275921 0.93571340864155228 1.0080423980616982 1.0157446551860707 1.0431738651651290 1.0758541698916202 1.1307148541924676 1.1612739393300531 1.1837955322704803 1.1863605518952980 1.2013860962257734 1.2487989770657442 1.2675041785684522 1.2823389329176449 1.3167025824840519 1.3444352417918348 1.3458847423979075 1.4245516042821453 1.4286337126064927 1.4479966588529027 1.4741325181078930 1.4858263692883507 1.5194109746303637 1.5748268812350206 1.6386985218381687 1.6620781809528220 1.6634590162421037 1.7091706094243004 1.7209457244439885 1.7652169642894873 1.8437174178228697 1.8542103258907747 1.8703340864163969 1.9084980678161629 1.9446231421709284 1.9484024260275641 2.0967858210437575 2.1199797989787292 2.1764166894547912 2.2252113676003069 2.2824005813530484 2.3552453145380854 2.4656396834845440 2.6741314345955391 2.7678360027208342 2.8553502056443820 3.0017921889781642 3.0855571693841455 3.1235259070232431 3.1917714465327225 3.5954312934667536 3.6331600021243236 3.6378551443579807 3.6450391298379383 3.6613566691668509 3.6666941142827421 3.7480752747902444 3.7562280287502610 3.7724059539832413 3.7989736923699327 4.0745521461724854 4.1249247697244176 4.1617924124116703 4.2185544434072924 4.2687748745736407 4.5069785958480031 4.6309888141417144 4.8202327093922541 3.0798084559564180E-002 8.1628343553855315E-002 8.5503830131573880E-002 0.10873150342985305 0.11707897740422603 0.12536884664894782 0.13986039225521088 0.14317715475167447 0.15272490846079956 0.15469697534117668 0.17110119273288388 0.18233276469851084 0.23137917012474185 0.25416771191340864 0.30074775874469956 0.32146643488473703 0.35697773298650659 0.36015013768623039 0.37914111183138310 0.38578694346307418 0.45308288480361014 0.48821804456618384 0.49484217666954344 0.51128421396354384 0.55218926871683083 0.60103737921852385 0.61180657098583802 0.66728717716198949 0.67953262243684476 0.72855498305645305 0.74638140593431679 0.83360477349544049 0.91453995917305930 0.93571340862850361 1.0080423981907971 1.0218961094233121 1.0758541699145407 1.1245318667744244 1.1612739393392300 1.1837955322719076 1.1951207190610111 1.2013860961973089 1.2487989770702144 1.2823389328744634 1.3167025825574310 1.3458847424581082 1.4286337127436655 1.4479966588677842 1.5194109746352003 1.5530062882038815 1.5748268812430126 1.6525764159936112 1.6620781809364467 1.7091706093632115 1.7209457244898454 1.7652169643063322 1.8437174176721209 1.8542103258423386 1.8744297397225080 1.9446231421918438 1.9484024260898942 2.0967858207221917 2.2252113675687482 2.3552453145346566 2.6172380564584836 2.6741314347459793 2.7678360027352964 3.0855571695186126 3.5921269197279901 3.5954312934418962 3.6331600021013575 3.6450391297954923 3.6613566691607469 3.7562280287460350 3.7724059539710786 3.7989736923685253 3.8263588262135340 4.1249247697584863 4.2687748745644205 4.5069785959260988 4.6699047634415214 + @CHECKOUT-I, Total execution time (CPU/WALL): 787.56/ 185.85 seconds. +--executable xvtran finished with status 0 in 185.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306209 + PPPH 49807224 + PPHH 5892576 + PHPH 3088961 + PHHH 730799 + HHHH 22875 + + TOTAL 164848644 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.241227745737 a.u. + E2(AA) = -0.285153087165 a.u. + E2(AB) = -1.273781213745 a.u. + E2(TOT) = -1.844087388074 a.u. + Total MP2 energy = -1715.085315133811 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.05592 [ 24 24 152 152]-0.05592 [ 24 15 152 37]-0.04108 +[ 15 24 37 152]-0.04108 [ 15 15 37 34] 0.03417 [ 15 15 34 37] 0.03417 +[ 24 24 152 150] 0.03417 [ 24 24 150 152] 0.03417 [ 23 15 149 37] 0.03023 +[ 15 23 37 149] 0.03023 [ 24 14 152 33] 0.03023 [ 14 24 33 152] 0.03023 +[ 15 14 37 33] 0.02803 [ 14 15 33 37] 0.02803 [ 24 23 152 149] 0.02803 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7039904955. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 32.82/ 22.75 seconds. +--executable xintprc finished with status 0 in 22.95 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.844087388074 a.u. + The total correlation energy is -1.479719358484 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72408713E-01. + Largest element of DIIS residual : -0.72408713E-01. + The total correlation energy is -1.803661524705 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67279371E-01. + Largest element of DIIS residual : 0.18119911E-01. + The total correlation energy is -1.670436105772 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28969289E-01. + Largest element of DIIS residual : -0.13329409E-01. + The total correlation energy is -1.674239777484 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81058634E-02. + Largest element of DIIS residual : -0.60858584E-02. + The total correlation energy is -1.693948214354 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.32210669E-02. + Largest element of DIIS residual : -0.30432886E-02. + The total correlation energy is -1.695124727306 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31371975E-02. + Largest element of DIIS residual : -0.23896866E-02. + The total correlation energy is -1.696072694711 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13088463E-02. + Largest element of DIIS residual : -0.70283173E-03. + The total correlation energy is -1.697988082841 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.70221522E-03. + Largest element of DIIS residual : -0.40476834E-03. + The total correlation energy is -1.697525793329 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.35090976E-03. + Largest element of DIIS residual : 0.27582436E-03. + The total correlation energy is -1.697390863998 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32462490E-03. + Largest element of DIIS residual : 0.10087997E-03. + The total correlation energy is -1.697613302967 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.82194797E-04. + Largest element of DIIS residual : 0.81839223E-04. + The total correlation energy is -1.697516480483 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.53642839E-04. + Largest element of DIIS residual : 0.35362186E-04. + The total correlation energy is -1.697535003434 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26561877E-04. + Largest element of DIIS residual : 0.17272304E-04. + The total correlation energy is -1.697560608690 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.15328826E-04. + Largest element of DIIS residual : 0.11834283E-04. + The total correlation energy is -1.697545635299 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12348088E-04. + Largest element of DIIS residual : 0.10003251E-04. + The total correlation energy is -1.697543285364 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10719612E-04. + Largest element of DIIS residual : -0.65147619E-05. + The total correlation energy is -1.697548642732 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.79624673E-05. + Largest element of DIIS residual : 0.77124983E-05. + The total correlation energy is -1.697540788866 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.33046715E-05. + Largest element of DIIS residual : 0.23857562E-05. + The total correlation energy is -1.697541433789 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.30914665E-05. + Largest element of DIIS residual : -0.19475015E-05. + The total correlation energy is -1.697541792082 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12326870E-05. + Largest element of DIIS residual : -0.12675783E-05. + The total correlation energy is -1.697539753626 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10981402E-05. + Largest element of DIIS residual : -0.81116009E-06. + The total correlation energy is -1.697539389396 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.70905524E-06. + Largest element of DIIS residual : -0.55858182E-06. + The total correlation energy is -1.697539505189 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.37225391E-06. + Largest element of DIIS residual : -0.22836890E-06. + The total correlation energy is -1.697539105546 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.26356272E-06. + Largest element of DIIS residual : -0.31854101E-06. + The total correlation energy is -1.697539176034 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.18641377E-06. + Largest element of DIIS residual : -0.61005026E-07. + The total correlation energy is -1.697539224394 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.63641601E-07. + Largest element of DIIS residual : -0.68834153E-07. + The total correlation energy is -1.697539119191 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : -0.83713224E-07. + Largest element of DIIS residual : -0.48432916E-07. + The total correlation energy is -1.697539172036 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.33992136E-07. + Largest element of DIIS residual : -0.34216984E-07. + The total correlation energy is -1.697539198630 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.31105232E-07. + Largest element of DIIS residual : 0.26511352E-07. + The total correlation energy is -1.697539196527 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.27198259E-07. + Largest element of DIIS residual : -0.26517467E-07. + The total correlation energy is -1.697539210009 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.10036998E-07. + Largest element of DIIS residual : -0.88873261E-08. + The total correlation energy is -1.697539216866 a.u. + Convergence information after 32 iterations: + Largest element of residual vector : 0.10488718E-07. + Largest element of DIIS residual : -0.60302544E-08. + The total correlation energy is -1.697539213156 a.u. + Convergence information after 33 iterations: + Largest element of residual vector : -0.62399468E-08. + Largest element of DIIS residual : 0.48593408E-08. + Amplitude equations converged in 33iterations. + The total correlation energy is -1.697539218859 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08456 [ 14 33 ]-0.08456 [ 14 31 ] 0.07283 +[ 23 148 ] 0.07283 [ 13 48 ] 0.06312 [ 13 45 ]-0.05985 +[ 13 52 ]-0.05298 [ 14 34 ] 0.05273 [ 23 150 ] 0.05273 +[ 18 149 ]-0.05167 [ 8 33 ]-0.05167 [ 13 25 ]-0.05071 +[ 20 151 ] 0.04980 [ 13 28 ] 0.04950 [ 10 45 ] 0.04743 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3088709856. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 15 15 37 37]-0.04070 [ 24 24 152 152]-0.04070 [ 20 20 151 151]-0.02711 +[ 23 23 149 149]-0.02560 [ 14 14 33 33]-0.02560 [ 15 15 37 34] 0.02503 +[ 15 15 34 37] 0.02503 [ 24 24 152 150] 0.02503 [ 24 24 150 152] 0.02503 +[ 19 19 151 151]-0.02370 [ 9 9 151 151]-0.02370 [ 22 22 156 156]-0.02146 +[ 12 12 41 41]-0.02146 [ 24 15 152 37]-0.02104 [ 15 24 37 152]-0.02104 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6946491256. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.844087388074 -1715.085315133811 DIIS + 1 -1.479719358484 -1714.720947104221 DIIS + 2 -1.803661524705 -1715.044889270442 DIIS + 3 -1.670436105772 -1714.911663851509 DIIS + 4 -1.674239777484 -1714.915467523221 DIIS + 5 -1.693948214354 -1714.935175960091 DIIS + 6 -1.695124727306 -1714.936352473043 DIIS + 7 -1.696072694711 -1714.937300440448 DIIS + 8 -1.697988082841 -1714.939215828578 DIIS + 9 -1.697525793329 -1714.938753539066 DIIS + 10 -1.697390863998 -1714.938618609735 DIIS + 11 -1.697613302967 -1714.938841048704 DIIS + 12 -1.697516480483 -1714.938744226220 DIIS + 13 -1.697535003434 -1714.938762749171 DIIS + 14 -1.697560608690 -1714.938788354427 DIIS + 15 -1.697545635299 -1714.938773381036 DIIS + 16 -1.697543285364 -1714.938771031101 DIIS + 17 -1.697548642732 -1714.938776388469 DIIS + 18 -1.697540788866 -1714.938768534603 DIIS + 19 -1.697541433789 -1714.938769179526 DIIS + 20 -1.697541792082 -1714.938769537819 DIIS + 21 -1.697539753626 -1714.938767499363 DIIS + 22 -1.697539389396 -1714.938767135133 DIIS + 23 -1.697539505189 -1714.938767250926 DIIS + 24 -1.697539105546 -1714.938766851283 DIIS + 25 -1.697539176034 -1714.938766921771 DIIS + 26 -1.697539224394 -1714.938766970131 DIIS + 27 -1.697539119191 -1714.938766864928 DIIS + 28 -1.697539172036 -1714.938766917772 DIIS + 29 -1.697539198630 -1714.938766944367 DIIS + 30 -1.697539196527 -1714.938766942264 DIIS + 31 -1.697539210009 -1714.938766955746 DIIS + 32 -1.697539216866 -1714.938766962603 DIIS + 33 -1.697539218859 -1714.938766964596 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.938766964596 + E(CCSD + T(CCSD)) = -1715.083113173291 + E(CCSD(T)) = -1715.048555127033 + @CHECKOUT-I, Total execution time (CPU/WALL): 157241.89/ 5189.53 seconds. +--executable xvcc finished with status 0 in 5189.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.47541371E-01. + Largest element of DIIS residual : 0.47541371E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46348566E-01. + Largest element of DIIS residual : -0.74077505E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.55134783E-02. + Largest element of DIIS residual : 0.22559206E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12232742E-02. + Largest element of DIIS residual : -0.14486013E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.71724941E-03. + Largest element of DIIS residual : 0.54961237E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.45313174E-03. + Largest element of DIIS residual : -0.37459855E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17562874E-03. + Largest element of DIIS residual : -0.17304227E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10455798E-03. + Largest element of DIIS residual : 0.10246824E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.75965300E-04. + Largest element of DIIS residual : 0.55184688E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32501868E-04. + Largest element of DIIS residual : 0.20491468E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23587031E-04. + Largest element of DIIS residual : 0.18439200E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.90374159E-05. + Largest element of DIIS residual : 0.84220843E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.88615670E-05. + Largest element of DIIS residual : 0.44362511E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30360439E-05. + Largest element of DIIS residual : -0.25370019E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.16921302E-05. + Largest element of DIIS residual : 0.15592022E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13326327E-05. + Largest element of DIIS residual : 0.97786934E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73838807E-06. + Largest element of DIIS residual : 0.55445960E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.57386095E-06. + Largest element of DIIS residual : 0.45514791E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.28667561E-06. + Largest element of DIIS residual : -0.24163994E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.27835519E-06. + Largest element of DIIS residual : 0.16022010E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10425893E-06. + Largest element of DIIS residual : -0.89659033E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.64036433E-07. + Largest element of DIIS residual : 0.47935188E-07. + Convergence information after 23 iterations: + Largest element of residual vector : 0.34149031E-07. + Largest element of DIIS residual : -0.23155075E-07. + Convergence information after 24 iterations: + Largest element of residual vector : 0.20633229E-07. + Largest element of DIIS residual : 0.16998146E-07. + Convergence information after 25 iterations: + Largest element of residual vector : 0.11195915E-07. + Largest element of DIIS residual : 0.10928288E-07. + Convergence information after 26 iterations: + Largest element of residual vector : 0.79929688E-08. + Largest element of DIIS residual : 0.60785187E-08. + Amplitude equations converged in 26 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 6669.14/ 345.16 seconds. +--executable xlambda finished with status 0 in 345.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.22 seconds. +--executable xprepfc2f finished with status 0 in 0.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.241227745736978 0.0000000000D+00 + + + calling reload -8898954109414 -8898954109657 -8898954034725 -8898953975676 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 81.999999999999744 + E(SCF)= -1713.241227745736978 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3640133902 -7112.0763753227 A1 A' (1) + 2 2 -31.9345356100 -868.9828921853 A1 A' (1) + 3 3 -27.4203823535 -746.1465371956 A1 A' (1) + 4 150 -27.4103946310 -745.8747574490 E A'' (2) + 5 4 -27.4103946310 -745.8747574490 E A' (1) + 6 5 -20.6757773681 -562.6165050568 A1 A' (1) + 7 6 -20.6730801638 -562.5431103967 A' (1) + 8 151 -20.6730801638 -562.5431103966 A'' (2) + 9 7 -20.6730798383 -562.5431015391 A' (1) + 10 8 -11.4032423163 -310.2979986727 A1 A' (1) + 11 9 -11.4027865924 -310.2855977937 A' (1) + 12 10 -11.4027830640 -310.2855017827 A' (1) + 13 152 -11.4027830640 -310.2855017827 A'' (2) + 14 11 -4.1265753560 -112.2898241421 A1 A' (1) + 15 12 -2.7154656613 -73.8915772195 A1 A' (1) + 16 153 -2.7036184525 -73.5691982785 E A'' (2) + 17 13 -2.7036184525 -73.5691982785 E A' (1) + 18 14 -1.5047280416 -40.9457316530 A1 A' (1) + 19 15 -1.5028338885 -40.8941891261 E A' (1) + 20 154 -1.5028338885 -40.8941891261 E A'' (2) + 21 16 -1.5027606622 -40.8921965376 A1 A' (1) + 22 17 -0.8444628529 -22.9790024569 A1 A' (1) + 23 18 -0.8103685388 -22.0512490038 E A' (1) + 24 155 -0.8103685388 -22.0512490037 E A'' (2) + 25 19 -0.8063465836 -21.9418060409 A1 A' (1) + 26 20 -0.7070679947 -19.2402982948 A1 A' (1) + 27 21 -0.6580978699 -17.9077534519 E A' (1) + 28 156 -0.6580978699 -17.9077534519 E A'' (2) + 29 157 -0.6432036041 -17.5024598764 E A'' (2) + 30 22 -0.6432036041 -17.5024598763 E A' (1) + 31 23 -0.6388964850 -17.3852572074 A1 A' (1) + 32 158 -0.6332867889 -17.2326096147 A2 A'' (2) + 33 24 -0.6330777217 -17.2269206084 E A' (1) + 34 159 -0.6330777217 -17.2269206084 E A'' (2) + 35 25 -0.6179724265 -16.8158846294 E A' (1) + 36 160 -0.6179724265 -16.8158846294 E A'' (2) + 37 26 -0.6032920808 -16.4164121131 A1 A' (1) + 38 161 -0.4975657801 -13.5394532092 E A'' (2) + 39 27 -0.4975657801 -13.5394532091 E A' (1) + 40 162 -0.3410061150 -9.2792481372 E A'' (2) + 41 28 -0.3410061150 -9.2792481372 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0080704125 0.2196070892 A1 A' (1) + 43 30 0.0266429464 0.7249914282 A1 A' (1) + 44 163 0.0307980846 0.8380584869 E A'' (2) + 45 31 0.0307980846 0.8380584870 E A' (1) + 46 32 0.0366305504 0.9967679511 A1 A' (1) + 47 33 0.0816283435 2.2212201521 E A' (1) + 48 164 0.0816283436 2.2212201528 E A'' (2) + 49 34 0.0818158460 2.2263223540 A1 A' (1) + 50 35 0.0855038301 2.3266775037 E A' (1) + 51 165 0.0855038301 2.3266775039 E A'' (2) + 52 36 0.0934208252 2.5421098933 A1 A' (1) + 53 166 0.1087315034 2.9587346275 E A'' (2) + 54 37 0.1087315034 2.9587346276 E A' (1) + 55 38 0.1170789774 3.1858809420 E A' (1) + 56 167 0.1170789774 3.1858809422 E A'' (2) + 57 39 0.1221368822 3.3235135292 A1 A' (1) + 58 168 0.1253688466 3.4114597526 A2 A'' (2) + 59 40 0.1375267929 3.7422942899 A1 A' (1) + 60 41 0.1398603922 3.8057947553 E A' (1) + 61 169 0.1398603923 3.8057947561 E A'' (2) + 62 42 0.1431771547 3.8960484519 E A' (1) + 63 170 0.1431771548 3.8960484521 E A'' (2) + 64 43 0.1446935166 3.9373107562 A1 A' (1) + 65 171 0.1527249085 4.1558560389 A2 A'' (2) + 66 172 0.1546969753 4.2095187068 E A'' (2) + 67 44 0.1546969754 4.2095187072 E A' (1) + 68 45 0.1711011927 4.6559001556 E A' (1) + 69 173 0.1711011927 4.6559001557 E A'' (2) + 70 46 0.1823327645 4.9615267613 E A' (1) + 71 174 0.1823327647 4.9615267666 E A'' (2) + 72 47 0.2090067601 5.6873630835 A1 A' (1) + 73 48 0.2313791700 6.2961473058 E A' (1) + 74 175 0.2313791701 6.2961473090 E A'' (2) + 75 49 0.2363403025 6.4311465853 A1 A' (1) + 76 50 0.2519520450 6.8559636940 A1 A' (1) + 77 51 0.2541677117 6.9162550519 E A' (1) + 78 176 0.2541677119 6.9162550568 E A'' (2) + 79 52 0.2708369646 7.3698484829 A1 A' (1) + 80 53 0.3007477587 8.1837625696 E A' (1) + 81 177 0.3007477587 8.1837625699 E A'' (2) + 82 54 0.3046825285 8.2908330992 A1 A' (1) + 83 178 0.3214664349 8.7475464099 E A'' (2) + 84 55 0.3214664349 8.7475464099 E A' (1) + 85 56 0.3279441284 8.9238134110 A1 A' (1) + 86 57 0.3415530527 9.2941310676 A1 A' (1) + 87 179 0.3569777330 9.7138579576 A2 A'' (2) + 88 180 0.3601501377 9.8001834781 E A'' (2) + 89 58 0.3601501377 9.8001834785 E A' (1) + 90 59 0.3791411118 10.3169541561 E A' (1) + 91 181 0.3791411118 10.3169541567 E A'' (2) + 92 60 0.3796236187 10.3300838355 A1 A' (1) + 93 61 0.3857869433 10.4977964259 E A' (1) + 94 182 0.3857869435 10.4977964293 E A'' (2) + 95 62 0.4167750666 11.3410261275 A1 A' (1) + 96 63 0.4530828848 12.3290120893 E A' (1) + 97 183 0.4530828848 12.3290120904 E A'' (2) + 98 64 0.4603991403 12.5280975245 A1 A' (1) + 99 65 0.4882180444 13.2850883891 E A' (1) + 100 184 0.4882180446 13.2850883935 E A'' (2) + 101 185 0.4948421767 13.4653401918 A2 A'' (2) + 102 66 0.5112842138 13.9127507674 E A' (1) + 103 186 0.5112842140 13.9127507725 E A'' (2) + 104 67 0.5129229157 13.9573421138 A1 A' (1) + 105 68 0.5521892687 15.0258338988 E A' (1) + 106 187 0.5521892687 15.0258339004 E A'' (2) + 107 69 0.6010373792 16.3550585633 E A' (1) + 108 188 0.6010373792 16.3550585636 E A'' (2) + 109 70 0.6094703657 16.5845317912 A1 A' (1) + 110 189 0.6118065710 16.6481031697 E A'' (2) + 111 71 0.6118065710 16.6481031698 E A' (1) + 112 72 0.6464221352 17.5900405602 A1 A' (1) + 113 73 0.6672871770 18.1578072110 E A' (1) + 114 190 0.6672871772 18.1578072157 E A'' (2) + 115 74 0.6721744329 18.2907962061 A1 A' (1) + 116 191 0.6795326224 18.4910227219 A2 A'' (2) + 117 75 0.7285549830 19.8249889716 E A' (1) + 118 192 0.7285549831 19.8249889719 E A'' (2) + 119 76 0.7395769457 20.1249118232 A1 A' (1) + 120 193 0.7463814059 20.3100705995 E A'' (2) + 121 77 0.7463814059 20.3100705997 E A' (1) + 122 78 0.7973888460 21.6980536075 A1 A' (1) + 123 194 0.8336047735 22.6835390957 E A'' (2) + 124 79 0.8336047735 22.6835390958 E A' (1) + 125 80 0.8910271848 24.2460823444 A1 A' (1) + 126 81 0.9021639561 24.5491292985 A1 A' (1) + 127 82 0.9145399592 24.8858974637 E A' (1) + 128 195 0.9145399592 24.8858974637 E A'' (2) + 129 196 0.9357134086 25.4620563147 E A'' (2) + 130 83 0.9357134086 25.4620563151 E A' (1) + 131 84 1.0080423981 27.4302281771 E A' (1) + 132 197 1.0080423982 27.4302281806 E A'' (2) + 133 85 1.0157446552 27.6398172488 A1 A' (1) + 134 198 1.0218961094 27.8072068285 A2 A'' (2) + 135 86 1.0431738652 28.3862039979 A1 A' (1) + 136 87 1.0758541699 29.2754802994 E A' (1) + 137 199 1.0758541699 29.2754803000 E A'' (2) + 138 200 1.1245318668 30.6000677723 A2 A'' (2) + 139 88 1.1307148542 30.7683154135 A1 A' (1) + 140 89 1.1612739393 31.5998703955 E A' (1) + 141 201 1.1612739393 31.5998703958 E A'' (2) + 142 90 1.1837955323 32.2127140958 E A' (1) + 143 202 1.1837955323 32.2127140959 E A'' (2) + 144 91 1.1863605519 32.2825118283 A1 A' (1) + 145 203 1.1951207191 32.5208880957 A2 A'' (2) + 146 204 1.2013860962 32.6913776751 E A'' (2) + 147 92 1.2013860962 32.6913776758 E A' (1) + 148 93 1.2487989771 33.9815477545 E A' (1) + 149 205 1.2487989771 33.9815477546 E A'' (2) + 150 94 1.2675041786 34.4905421641 A1 A' (1) + 151 206 1.2823389329 34.8942163512 E A'' (2) + 152 95 1.2823389329 34.8942163524 E A' (1) + 153 96 1.3167025825 35.8292987957 E A' (1) + 154 207 1.3167025826 35.8292987977 E A'' (2) + 155 97 1.3444352418 36.5839428209 A1 A' (1) + 156 98 1.3458847424 36.6233857376 E A' (1) + 157 208 1.3458847425 36.6233857392 E A'' (2) + 158 99 1.4245516043 38.7640198772 A1 A' (1) + 159 100 1.4286337126 38.8750996919 E A' (1) + 160 209 1.4286337127 38.8750996956 E A'' (2) + 161 101 1.4479966589 39.4019922460 E A' (1) + 162 210 1.4479966589 39.4019922464 E A'' (2) + 163 102 1.4741325181 40.1131851326 A1 A' (1) + 164 103 1.4858263693 40.4313910005 A1 A' (1) + 165 104 1.5194109746 41.3452745728 E A' (1) + 166 211 1.5194109746 41.3452745730 E A'' (2) + 167 212 1.5530062882 42.2594495309 A2 A'' (2) + 168 105 1.5748268812 42.8532180539 E A' (1) + 169 213 1.5748268812 42.8532180541 E A'' (2) + 170 106 1.6386985218 44.5912537548 A1 A' (1) + 171 214 1.6525764160 44.9688904534 A2 A'' (2) + 172 215 1.6620781809 45.2274466222 E A'' (2) + 173 107 1.6620781810 45.2274466227 E A' (1) + 174 108 1.6634590162 45.2650210612 A1 A' (1) + 175 216 1.7091706094 46.5088967474 E A'' (2) + 176 109 1.7091706094 46.5088967491 E A' (1) + 177 110 1.7209457244 46.8293139184 E A' (1) + 178 217 1.7209457245 46.8293139197 E A'' (2) + 179 111 1.7652169643 48.0339955995 E A' (1) + 180 218 1.7652169643 48.0339955999 E A'' (2) + 181 219 1.8437174177 50.1701015335 E A'' (2) + 182 112 1.8437174178 50.1701015376 E A' (1) + 183 220 1.8542103258 50.4556280807 E A'' (2) + 184 113 1.8542103259 50.4556280821 E A' (1) + 185 114 1.8703340864 50.8943779116 A1 A' (1) + 186 221 1.8744297397 51.0058263040 A2 A'' (2) + 187 115 1.9084980678 51.9328726415 A1 A' (1) + 188 116 1.9446231422 52.9158858901 E A' (1) + 189 222 1.9446231422 52.9158858907 E A'' (2) + 190 117 1.9484024260 53.0187254321 E A' (1) + 191 223 1.9484024261 53.0187254338 E A'' (2) + 192 224 2.0967858207 57.0564428754 E A'' (2) + 193 118 2.0967858210 57.0564428841 E A' (1) + 194 119 2.1199797990 57.6875831103 A1 A' (1) + 195 120 2.1764166895 59.2233089749 A1 A' (1) + 196 225 2.2252113676 60.5510796690 E A'' (2) + 197 121 2.2252113676 60.5510796698 E A' (1) + 198 122 2.2824005814 62.1072772916 A1 A' (1) + 199 226 2.3552453145 64.0894832549 E A'' (2) + 200 123 2.3552453145 64.0894832549 E A' (1) + 201 124 2.4656396835 67.0934667536 A1 A' (1) + 202 227 2.6172380565 71.2186682034 A2 A'' (2) + 203 125 2.6741314346 72.7668157288 E A' (1) + 204 228 2.6741314347 72.7668157329 E A'' (2) + 205 126 2.7678360027 75.3166466584 E A' (1) + 206 229 2.7678360027 75.3166466588 E A'' (2) + 207 127 2.8553502056 77.6980291871 A1 A' (1) + 208 128 3.0017921890 81.6829181414 A1 A' (1) + 209 129 3.0855571694 83.9622791387 E A' (1) + 210 230 3.0855571695 83.9622791424 E A'' (2) + 211 130 3.1235259070 84.9954610158 A1 A' (1) + 212 131 3.1917714465 86.8525165568 A1 A' (1) + 213 231 3.5921269197 97.7467428342 A2 A'' (2) + 214 232 3.5954312934 97.8366594142 E A'' (2) + 215 132 3.5954312935 97.8366594149 E A' (1) + 216 233 3.6331600021 98.8633097707 E A'' (2) + 217 133 3.6331600021 98.8633097713 E A' (1) + 218 134 3.6378551444 98.9910710868 A1 A' (1) + 219 234 3.6450391298 99.1865572689 E A'' (2) + 220 135 3.6450391298 99.1865572700 E A' (1) + 221 235 3.6613566692 99.6305800887 E A'' (2) + 222 136 3.6613566692 99.6305800888 E A' (1) + 223 137 3.6666941143 99.7758193543 A1 A' (1) + 224 138 3.7480752748 101.9903133144 A1 A' (1) + 225 236 3.7562280287 102.2121610280 E A'' (2) + 226 139 3.7562280288 102.2121610281 E A' (1) + 227 237 3.7724059540 102.6523847539 E A'' (2) + 228 140 3.7724059540 102.6523847543 E A' (1) + 229 238 3.7989736924 103.3753296696 E A'' (2) + 230 141 3.7989736924 103.3753296696 E A' (1) + 231 239 3.8263588262 104.1205170461 A2 A'' (2) + 232 142 4.0745521462 110.8742006328 A1 A' (1) + 233 143 4.1249247697 112.2449094051 E A' (1) + 234 240 4.1249247698 112.2449094061 E A'' (2) + 235 144 4.1617924124 113.2481289653 A1 A' (1) + 236 145 4.2185544434 114.7927023533 A1 A' (1) + 237 241 4.2687748746 116.1592697601 E A'' (2) + 238 146 4.2687748746 116.1592697603 E A' (1) + 239 147 4.5069785958 122.6411225472 E A' (1) + 240 242 4.5069785959 122.6411225493 E A'' (2) + 241 148 4.6309888141 126.0156121427 A1 A' (1) + 242 243 4.6699047634 127.0745689595 A2 A'' (2) + 243 149 4.8202327094 131.1652003325 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 13.40/ 3.53 seconds. +--executable xvscf finished with status 0 in 3.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69337062 AO integrals were read. + 72407949 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48064380 AO integrals were read. + 49892412 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94273161 AO integrals were read. + 98082803 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3640134 1 123 1.7209457 1 + 2 -31.9345356 1 124 1.7652170 1 + 3 -27.4203824 1 125 1.8437174 1 + 4 -27.4103946 1 126 1.8542103 1 + 5 -20.6757774 1 127 1.8703341 1 + 6 -20.6730802 1 128 1.9084981 1 + 7 -20.6730798 1 129 1.9446231 1 + 8 -11.4032423 1 130 1.9484024 1 + 9 -11.4027866 1 131 2.0967858 1 + 10 -11.4027831 1 132 2.1199798 1 + 11 -4.1265754 1 133 2.1764167 1 + 12 -2.7154657 1 134 2.2252114 1 + 13 -2.7036185 1 135 2.2824006 1 + 14 -1.5047280 1 136 2.3552453 1 + 15 -1.5028339 1 137 2.4656397 1 + 16 -1.5027607 1 138 2.6741314 1 + 17 -0.8444629 1 139 2.7678360 1 + 18 -0.8103685 1 140 2.8553502 1 + 19 -0.8063466 1 141 3.0017922 1 + 20 -0.7070680 1 142 3.0855572 1 + 21 -0.6580979 1 143 3.1235259 1 + 22 -0.6432036 1 144 3.1917714 1 + 23 -0.6388965 1 145 3.5954313 1 + 24 -0.6330777 1 146 3.6331600 1 + 25 -0.6179724 1 147 3.6378551 1 + 26 -0.6032921 1 148 3.6450391 1 + 27 -0.4975658 1 149 3.6613567 1 + 28 -0.3410061 1 150 3.6666941 1 + 29 -27.4103946 2 151 3.7480753 1 + 30 -20.6730802 2 152 3.7562280 1 + 31 -11.4027831 2 153 3.7724060 1 + 32 -2.7036185 2 154 3.7989737 1 + 33 -1.5028339 2 155 4.0745521 1 + 34 -0.8103685 2 156 4.1249248 1 + 35 -0.6580979 2 157 4.1617924 1 + 36 -0.6432036 2 158 4.2185544 1 + 37 -0.6332868 2 159 4.2687749 1 + 38 -0.6330777 2 160 4.5069786 1 + 39 -0.6179724 2 161 4.6309888 1 + 40 -0.4975658 2 162 4.8202327 1 + 41 -0.3410061 2 163 0.0307981 2 + 42 0.0080704 1 164 0.0816283 2 + 43 0.0266429 1 165 0.0855038 2 + 44 0.0307981 1 166 0.1087315 2 + 45 0.0366306 1 167 0.1170790 2 + 46 0.0816283 1 168 0.1253688 2 + 47 0.0818158 1 169 0.1398604 2 + 48 0.0855038 1 170 0.1431772 2 + 49 0.0934208 1 171 0.1527249 2 + 50 0.1087315 1 172 0.1546970 2 + 51 0.1170790 1 173 0.1711012 2 + 52 0.1221369 1 174 0.1823328 2 + 53 0.1375268 1 175 0.2313792 2 + 54 0.1398604 1 176 0.2541677 2 + 55 0.1431772 1 177 0.3007478 2 + 56 0.1446935 1 178 0.3214664 2 + 57 0.1546970 1 179 0.3569777 2 + 58 0.1711012 1 180 0.3601501 2 + 59 0.1823328 1 181 0.3791411 2 + 60 0.2090068 1 182 0.3857869 2 + 61 0.2313792 1 183 0.4530829 2 + 62 0.2363403 1 184 0.4882180 2 + 63 0.2519520 1 185 0.4948422 2 + 64 0.2541677 1 186 0.5112842 2 + 65 0.2708370 1 187 0.5521893 2 + 66 0.3007478 1 188 0.6010374 2 + 67 0.3046825 1 189 0.6118066 2 + 68 0.3214664 1 190 0.6672872 2 + 69 0.3279441 1 191 0.6795326 2 + 70 0.3415531 1 192 0.7285550 2 + 71 0.3601501 1 193 0.7463814 2 + 72 0.3791411 1 194 0.8336048 2 + 73 0.3796236 1 195 0.9145400 2 + 74 0.3857869 1 196 0.9357134 2 + 75 0.4167751 1 197 1.0080424 2 + 76 0.4530829 1 198 1.0218961 2 + 77 0.4603991 1 199 1.0758542 2 + 78 0.4882180 1 200 1.1245319 2 + 79 0.5112842 1 201 1.1612739 2 + 80 0.5129229 1 202 1.1837955 2 + 81 0.5521893 1 203 1.1951207 2 + 82 0.6010374 1 204 1.2013861 2 + 83 0.6094704 1 205 1.2487990 2 + 84 0.6118066 1 206 1.2823389 2 + 85 0.6464221 1 207 1.3167026 2 + 86 0.6672872 1 208 1.3458847 2 + 87 0.6721744 1 209 1.4286337 2 + 88 0.7285550 1 210 1.4479967 2 + 89 0.7395769 1 211 1.5194110 2 + 90 0.7463814 1 212 1.5530063 2 + 91 0.7973888 1 213 1.5748269 2 + 92 0.8336048 1 214 1.6525764 2 + 93 0.8910272 1 215 1.6620782 2 + 94 0.9021640 1 216 1.7091706 2 + 95 0.9145400 1 217 1.7209457 2 + 96 0.9357134 1 218 1.7652170 2 + 97 1.0080424 1 219 1.8437174 2 + 98 1.0157447 1 220 1.8542103 2 + 99 1.0431739 1 221 1.8744297 2 + 100 1.0758542 1 222 1.9446231 2 + 101 1.1307149 1 223 1.9484024 2 + 102 1.1612739 1 224 2.0967858 2 + 103 1.1837955 1 225 2.2252114 2 + 104 1.1863606 1 226 2.3552453 2 + 105 1.2013861 1 227 2.6172381 2 + 106 1.2487990 1 228 2.6741314 2 + 107 1.2675042 1 229 2.7678360 2 + 108 1.2823389 1 230 3.0855572 2 + 109 1.3167026 1 231 3.5921269 2 + 110 1.3444352 1 232 3.5954313 2 + 111 1.3458847 1 233 3.6331600 2 + 112 1.4245516 1 234 3.6450391 2 + 113 1.4286337 1 235 3.6613567 2 + 114 1.4479967 1 236 3.7562280 2 + 115 1.4741325 1 237 3.7724060 2 + 116 1.4858264 1 238 3.7989737 2 + 117 1.5194110 1 239 3.8263588 2 + 118 1.5748269 1 240 4.1249248 2 + 119 1.6386985 1 241 4.2687749 2 + 120 1.6620782 1 242 4.5069786 2 + 121 1.6634590 1 243 4.6699048 2 + 122 1.7091706 1 +------------------------------------------------------------------------ + -261.36401339017129 -31.934535610023453 -27.420382353497015 -27.410394630983390 -20.675777368115227 -20.673080163820465 -20.673079838312606 -11.403242316329266 -11.402786592381046 -11.402783064042630 -4.1265753560355476 -2.7154656613121153 -2.7036184525068214 -1.5047280416112396 -1.5028338884861214 -1.5027606622030201 -0.84446285288461109 -0.81036853876939074 -0.80634658364823208 -0.70706799474107185 -0.65809786987674401 -0.64320360413382116 -0.63889648504171836 -0.63307772174528743 -0.61797242654763773 -0.60329208081069030 -0.49756578010453500 -0.34100611500610212 -27.410394630983955 -20.673080163819627 -11.402783064042108 -2.7036184525068334 -1.5028338884857808 -0.81036853876903159 -0.65809786987654140 -0.64320360413404376 -0.63328678889352619 -0.63307772174509491 -0.61797242654735896 -0.49756578010552865 -0.34100611500795625 8.0704125156329139E-003 2.6642946357649355E-002 3.0798084560166594E-002 3.6630550401627181E-002 8.1628343529137837E-002 8.1815846012573926E-002 8.5503830124449093E-002 9.3420825246356060E-002 0.10873150343368052 0.11707897739661607 0.12213688221306883 0.13752679291948045 0.13986039222507238 0.14317715474457623 0.14469351661790555 0.15469697535345187 0.17110119273093416 0.18233276450508476 0.20900676014625791 0.23137917000735325 0.23634030254106370 0.25195204496804507 0.25416771173259051 0.27083696461191259 0.30074775873473736 0.30468252853323852 0.32146643488612042 0.32794412837521159 0.34155305266666719 0.36015013770098764 0.37914111180762622 0.37962361867757038 0.38578694333766533 0.41677506655141028 0.45308288476249386 0.46039914032814688 0.48821804440464889 0.51128421377401501 0.51292291570321646 0.55218926865647677 0.60103737920672651 0.60947036567212654 0.61180657098725288 0.64642213523640812 0.66728717698944040 0.67217443292802792 0.72855498304298538 0.73957694569882315 0.74638140594079094 0.79738884600321325 0.83360477350094520 0.89102718476191478 0.90216395607914990 0.91453995917275921 0.93571340864155228 1.0080423980616982 1.0157446551860707 1.0431738651651290 1.0758541698916202 1.1307148541924676 1.1612739393300531 1.1837955322704803 1.1863605518952980 1.2013860962257734 1.2487989770657442 1.2675041785684522 1.2823389329176449 1.3167025824840519 1.3444352417918348 1.3458847423979075 1.4245516042821453 1.4286337126064927 1.4479966588529027 1.4741325181078930 1.4858263692883507 1.5194109746303637 1.5748268812350206 1.6386985218381687 1.6620781809528220 1.6634590162421037 1.7091706094243004 1.7209457244439885 1.7652169642894873 1.8437174178228697 1.8542103258907747 1.8703340864163969 1.9084980678161629 1.9446231421709284 1.9484024260275641 2.0967858210437575 2.1199797989787292 2.1764166894547912 2.2252113676003069 2.2824005813530484 2.3552453145380854 2.4656396834845440 2.6741314345955391 2.7678360027208342 2.8553502056443820 3.0017921889781642 3.0855571693841455 3.1235259070232431 3.1917714465327225 3.5954312934667536 3.6331600021243236 3.6378551443579807 3.6450391298379383 3.6613566691668509 3.6666941142827421 3.7480752747902444 3.7562280287502610 3.7724059539832413 3.7989736923699327 4.0745521461724854 4.1249247697244176 4.1617924124116703 4.2185544434072924 4.2687748745736407 4.5069785958480031 4.6309888141417144 4.8202327093922541 3.0798084559564180E-002 8.1628343553855315E-002 8.5503830131573880E-002 0.10873150342985305 0.11707897740422603 0.12536884664894782 0.13986039225521088 0.14317715475167447 0.15272490846079956 0.15469697534117668 0.17110119273288388 0.18233276469851084 0.23137917012474185 0.25416771191340864 0.30074775874469956 0.32146643488473703 0.35697773298650659 0.36015013768623039 0.37914111183138310 0.38578694346307418 0.45308288480361014 0.48821804456618384 0.49484217666954344 0.51128421396354384 0.55218926871683083 0.60103737921852385 0.61180657098583802 0.66728717716198949 0.67953262243684476 0.72855498305645305 0.74638140593431679 0.83360477349544049 0.91453995917305930 0.93571340862850361 1.0080423981907971 1.0218961094233121 1.0758541699145407 1.1245318667744244 1.1612739393392300 1.1837955322719076 1.1951207190610111 1.2013860961973089 1.2487989770702144 1.2823389328744634 1.3167025825574310 1.3458847424581082 1.4286337127436655 1.4479966588677842 1.5194109746352003 1.5530062882038815 1.5748268812430126 1.6525764159936112 1.6620781809364467 1.7091706093632115 1.7209457244898454 1.7652169643063322 1.8437174176721209 1.8542103258423386 1.8744297397225080 1.9446231421918438 1.9484024260898942 2.0967858207221917 2.2252113675687482 2.3552453145346566 2.6172380564584836 2.6741314347459793 2.7678360027352964 3.0855571695186126 3.5921269197279901 3.5954312934418962 3.6331600021013575 3.6450391297954923 3.6613566691607469 3.7562280287460350 3.7724059539710786 3.7989736923685253 3.8263588262135340 4.1249247697584863 4.2687748745644205 4.5069785959260988 4.6699047634415214 + @CHECKOUT-I, Total execution time (CPU/WALL): 985.97/ 211.24 seconds. +--executable xvtran finished with status 0 in 211.32 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306209 + PPPH 85169427 + PPHH 17237499 + PHPH 8881679 + PHHH 3599455 + HHHH 188895 + + TOTAL 220383164 + @CHECKOUT-I, Total execution time (CPU/WALL): 32.35/ 28.72 seconds. +--executable xintprc finished with status 0 in 29.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.71/ 6.78 seconds. +--executable xfillfc finished with status 0 in 6.80 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00100 2.00100 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98228 1.98216 1.98216 1.98204 1.96235 1.96235 1.96235 + 1.96098 1.95070 1.93897 1.93897 1.93813 1.93813 1.93599 1.93530 + 1.93530 1.93063 1.92939 1.92939 1.91378 1.90325 1.90325 1.87196 + 1.87196 0.12319 0.12319 0.10403 0.10403 0.08846 0.08059 0.07131 + 0.06893 0.06893 0.02859 0.02701 0.02701 0.02471 0.02382 0.02382 + 0.02142 0.01816 0.01816 0.01312 0.01298 0.01298 0.01253 0.01239 + 0.01056 0.01012 0.01012 0.00937 0.00937 0.00910 0.00910 0.00894 + 0.00877 0.00877 0.00845 0.00834 0.00834 0.00768 0.00768 0.00765 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00619 + 0.00619 0.00571 0.00571 0.00524 0.00520 0.00520 0.00473 0.00428 + 0.00428 0.00409 0.00380 0.00380 0.00330 0.00330 0.00320 0.00299 + 0.00299 0.00290 0.00272 0.00260 0.00260 0.00243 0.00233 0.00233 + 0.00211 0.00211 0.00210 0.00206 0.00206 0.00172 0.00159 0.00147 + 0.00147 0.00143 0.00142 0.00142 0.00129 0.00129 0.00126 0.00124 + 0.00116 0.00116 0.00104 0.00103 0.00101 0.00094 0.00094 0.00086 + 0.00086 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00053 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00045 0.00045 0.00044 0.00044 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00035 0.00033 0.00033 0.00030 0.00028 0.00028 0.00027 + 0.00025 0.00023 0.00023 0.00023 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1099.74/ 149.70 seconds. +--executable xdens finished with status 0 in 150.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 54.92/ 45.28 seconds. +--executable xanti finished with status 0 in 45.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1049.72/ 35.24 seconds. +--executable xbcktrn finished with status 0 in 35.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3365669698 + FE#1 y -0.0000000000 + C #2 x 1.3383363165 + C #2 y -0.0000000000 + C #3 x 0.0569264966 + C #3 y 1.4720234480 + C #3 z -2.5496194018 + C #4 x 0.0284632483 + C #4 y -1.4720234480 + O #5 x -1.6847166337 + O #5 y -0.0000000000 + O #6 x -0.0503842650 + O #6 y -1.7018892431 + O #6 z 2.9477586381 + O #7 x -0.0251921325 + O #7 y 1.7018892432 + + + FE#1 0.3365669698 -0.0000000000 0.0000000000 + C #2 1.3383363165 -0.0000000000 0.0000000000 + C #3 1 0.0284632483 0.7360117240 -1.2748097009 + C #3 2 0.0284632483 0.7360117240 1.2748097009 + C #4 0.0284632483 -1.4720234480 0.0000000000 + O #5 -1.6847166337 -0.0000000000 0.0000000000 + O #6 1 -0.0251921325 -0.8509446216 1.4738793190 + O #6 2 -0.0251921325 -0.8509446216 -1.4738793190 + O #7 -0.0251921325 1.7018892432 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -38.4979534369 + FE#1 y 0.0000000015 + C #2 x 0.4035233975 + C #2 y 0.0000000008 + C #3 x -8.8553813847 + C #3 y -0.8508595830 + C #3 z 1.4737320220 + C #4 x -4.4276906921 + C #4 y 0.8508595821 + O #5 x 57.8421597146 + O #5 y 0.0000000003 + O #6 x -4.3097717322 + O #6 y 54.9905573450 + O #6 z -95.2464392622 + O #7 x -2.1548858661 + O #7 y -54.9905573465 + + + FE#1 -38.4979534369 0.0000000015 0.0000000000 + C #2 0.4035233975 0.0000000008 0.0000000000 + C #3 1 -4.4276906924 -0.4254297915 0.7368660110 + C #3 2 -4.4276906924 -0.4254297915 -0.7368660110 + C #4 -4.4276906921 0.8508595821 0.0000000000 + O #5 57.8421597146 0.0000000003 0.0000000000 + O #6 1 -2.1548858661 27.4952786725 -47.6232196311 + O #6 2 -2.1548858661 27.4952786725 47.6232196311 + O #7 -2.1548858661 -54.9905573465 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1280647391 + FE#1 y 0.0000000000 + C #2 x 1.0290717092 + C #2 y 0.0000000000 + C #3 x -0.0387083336 + C #3 y 0.9980393014 + C #3 z -1.7286547780 + C #4 x -0.0193541668 + C #4 y -0.9980393015 + O #5 x -0.7997551755 + O #5 y -0.0000000000 + O #6 x -0.0287928628 + O #6 y -0.7962361805 + O #6 z 1.3791215196 + O #7 x -0.0143964314 + O #7 y 0.7962361806 + + + FE#1 -0.1280647391 0.0000000000 0.0000000000 + C #2 1.0290717092 0.0000000000 0.0000000000 + C #3 1 -0.0193541668 0.4990196507 -0.8643273890 + C #3 2 -0.0193541668 0.4990196507 0.8643273890 + C #4 -0.0193541668 -0.9980393015 0.0000000000 + O #5 -0.7997551755 -0.0000000000 0.0000000000 + O #6 1 -0.0143964314 -0.3981180902 0.6895607598 + O #6 2 -0.0143964314 -0.3981180902 -0.6895607598 + O #7 -0.0143964314 0.7962361806 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.97006384 -5.00740369 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.48 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 18.8238820690 + FE#1 y -0.0000000015 + C #2 x 6.3042246016 + C #2 y -0.0000000008 + C #3 x 3.8309748741 + C #3 y 5.8388594607 + C #3 z -10.1132012383 + C #4 x 1.9154874368 + C #4 y -5.8388594596 + O #5 x -33.8113693990 + O #5 y -0.0000000002 + O #6 x 1.9578669450 + O #6 y -31.9676827588 + O #6 z 55.3696507424 + O #7 x 0.9789334725 + O #7 y 31.9676827602 + + + FE#1 18.8238820690 -0.0000000015 0.0000000000 + C #2 6.3042246016 -0.0000000008 0.0000000000 + C #3 1 1.9154874370 2.9194297304 -5.0566006191 + C #3 2 1.9154874370 2.9194297304 5.0566006191 + C #4 1.9154874368 -5.8388594596 0.0000000000 + O #5 -33.8113693990 -0.0000000002 0.0000000000 + O #6 1 0.9789334725 -15.9838413794 27.6848253712 + O #6 2 0.9789334725 -15.9838413794 -27.6848253712 + O #7 0.9789334725 31.9676827602 0.0000000000 + + + Evaluation of 2e integral derivatives required 2084.19 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0006355979 + FE#1 y -0.0000000000 + C #2 x -0.0075194757 + C #2 y -0.0000000000 + C #3 x -0.0008609416 + C #3 y -0.0077301599 + C #3 z 0.0133890298 + C #4 x -0.0004304708 + C #4 y 0.0077301599 + O #5 x 0.0094587776 + O #5 y 0.0000000000 + O #6 x -0.0000081944 + O #6 y 0.0084953064 + O #6 z -0.0147143022 + O #7 x -0.0000040972 + O #7 y -0.0084953064 + + + FE#1 -0.0006355979 -0.0000000000 0.0000000000 + C #2 -0.0075194757 -0.0000000000 0.0000000000 + C #3 1 -0.0004304708 -0.0038650800 0.0066945149 + C #3 2 -0.0004304708 -0.0038650800 -0.0066945149 + C #4 -0.0004304708 0.0077301599 0.0000000000 + O #5 0.0094587776 0.0000000000 0.0000000000 + O #6 1 -0.0000040972 0.0042476532 -0.0073571511 + O #6 2 -0.0000040972 0.0042476532 0.0073571511 + O #7 -0.0000040972 -0.0084953064 0.0000000000 + + + Molecular gradient norm 0.284E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.54415533 -1.38310514 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2087.64/ 178.66 seconds. +--executable xvdint finished with status 0 in 178.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.000635597871036 -0.000000000000034 0.000000000000000 + -0.007519475653491 -0.000000000000120 0.000000000000000 + -0.000430470788987 -0.003865079968180 0.006694514880097 + -0.000430470788987 -0.003865079968180 -0.006694514880097 + -0.000430470788958 0.007730159936301 0.000000000000000 + 0.009458777551287 0.000000000000042 0.000000000000000 + -0.000004097219766 0.004247653182401 -0.007357151124513 + -0.000004097219766 0.004247653182401 0.007357151124513 + -0.000004097219744 -0.008495306364653 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .57545E-03. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.328692021663173 -0.007519475653552 + [rFeCE] 3.485774274604793 -0.007713924038078 + [aCAxC] 1.600562526249401 0.001726356560579 + [rFeCE] 3.485774274604793 -0.007713924038078 + [aCAxC] 1.600562526249401 0.001726356560579 + [dC ] 2.094395102393195 -0.000000000000000 + [rFeCE] 3.485774274604793 -0.007713924038078 + [aCAxC] 1.600562526249401 0.001726356560579 + [dnC ] -2.094395102393195 0.000000000000798 + [rFeOA] 5.536259903488623 0.009458777551226 + [aCAxC] 1.600562526249401 0.001726356560579 + [d0 ] 0.000000000000000 0.000000000000050 + [rFeOE] 5.685890683091869 0.008494623628700 + [aCAxO] 1.583965905200494 -0.000612822481782 + [d0 ] 0.000000000000000 0.000000000000050 + [rFeOE] 5.685890683091870 0.008494623628700 + [aCAxO] 1.583965905200494 -0.000612822481782 + [d0 ] 0.000000000000000 0.000000000000050 + [rFeOE] 5.685890683091870 0.008494623628700 + [aCAxO] 1.583965905200494 -0.000612822481782 + [d0 ] -0.000000000000000 0.000000000000050 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.129419 0.234598 -0.070014 -0.172101 -0.265864 + rFeCE 0.234598 1.416569 -0.107095 -0.294552 -0.458284 + aCAxC -0.070014 -0.107095 0.242660 0.053370 0.089876 + rFeOA -0.172101 -0.294552 0.053370 1.193943 0.306135 + rFeOE -0.265864 -0.458284 0.089876 0.306135 1.481787 + aCAxO 0.016711 0.033208 -0.015691 -0.028067 -0.042265 + + aCAxO + rFeCA 0.016711 + rFeCE 0.033208 + aCAxC -0.015691 + rFeOA -0.028067 + rFeOE -0.042265 + aCAxO 0.251180 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.041829 0.023543 0.600023 0.196967 0.698789 + rFeCE 0.052401 0.037957 0.463302 -0.048229 -0.664818 + aCAxC 0.916190 0.391000 -0.034431 0.000000 -0.000000 + rFeOA -0.008667 -0.021845 0.453832 -0.796841 0.025251 + rFeOE -0.022170 -0.035516 0.467005 0.569141 -0.262819 + aCAxO 0.394378 -0.918360 -0.008985 -0.000000 0.000000 + + 6 + rFeCA 0.332515 + rFeCE 0.580393 + aCAxC -0.080804 + rFeOA -0.397354 + rFeOE -0.622220 + aCAxO 0.031625 + The eigenvalues of the Hessian matrix: + 0.22390 0.25376 0.97723 1.00000 1.00000 2.26066 + Gradients along Hessian eigenvectors: + 0.00132 0.00091 0.00035 0.00000 -0.00000 -0.02348 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00801. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0075194757 0.0015376826 1.7614679513 1.7630056339 + rFeCE -0.0077139240 0.0016545607 1.8445922994 1.8462468601 + aCAxC 0.0017263566 -0.2188814269 91.7054776009 91.4865961740 + rFeOA 0.0094587776 -0.0022020362 2.9296625602 2.9274605240 + rFeOE 0.0084946236 -0.0019470142 3.0088437584 3.0068967442 + aCAxO -0.0006128225 0.0430668187 90.7545612606 90.7976280793 +-------------------------------------------------------------------------- + Minimum force: 0.000612822 / RMS force: 0.006843855 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0302979943 0.0393726093 0.0393726093 + Rotational constants (in MHz): + 908.3111449748 1180.3612977860 1180.3612977860 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.72304924 -0.00000000 0.00000000 + C 6 2.60854858 -0.00000000 0.00000000 + C 6 -0.81356210 1.74386333 -3.02045988 + C 6 -0.81356210 -3.48772665 -0.00000000 + C 6 -0.81356210 1.74386333 3.02045988 + O 8 4.80904942 -0.00000000 0.00000000 + O 8 -0.80215009 2.84083038 -4.92046255 + O 8 -0.80215009 -5.68166076 -0.00000000 + O 8 -0.80215009 2.84083038 4.92046255 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76301 0.00000 + C [ 3] 1.84625 2.58567 0.00000 + C [ 4] 1.84625 2.58567 3.19672 0.00000 + C [ 5] 1.84625 2.58567 3.19672 3.19672 0.00000 + O [ 6] 2.92746 1.16445 3.50130 3.50130 3.50130 + O [ 7] 3.00690 3.50674 1.16100 4.24206 4.24206 + O [ 8] 3.00690 3.50674 4.24206 1.16100 4.24206 + O [ 9] 3.00690 3.50674 4.24206 4.24206 1.16100 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.22570 0.00000 + O [ 8] 4.22570 5.20759 0.00000 + O [ 9] 4.22570 5.20759 5.20759 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0302979943 0.0393726093 0.0393726093 + Rotational constants (in MHz): + 908.3111449748 1180.3612977860 1180.3612977860 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.52/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.723049241253339 -0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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INTEGRALS 211615885. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1323.63/ 58.80 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1324.62/ 58.97 seconds. +--executable xvmol finished with status 0 in 58.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.270291334630883 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.244375684198758 0.2073189710D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.244374652943634 0.1245038848D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.244411537222049 0.1553780385D-01 + current occupation vector + 28 13 + 28 13 + 4 -1713.244417897287576 0.5904106551D-02 + current occupation vector + 28 13 + 28 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+ 28 13 + 107 -1713.244419212364164 0.5717728513D-09 + current occupation vector + 28 13 + 28 13 + 108 -1713.244419212336425 0.3582357744D-09 + current occupation vector + 28 13 + 28 13 + 109 -1713.244419212338244 0.4435880552D-09 + current occupation vector + 28 13 + 28 13 + 110 -1713.244419212347339 0.4015818511D-09 + current occupation vector + 28 13 + 28 13 + 111 -1713.244419212347339 0.1059495380D-08 + current occupation vector + 28 13 + 28 13 + 112 -1713.244419212332787 0.8108991256D-09 + current occupation vector + 28 13 + 28 13 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000540 + E(SCF)= -1713.244419212345065 0.9157820335D-10 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3620234761 -7112.0222270074 A1 A' (1) + 2 2 -31.9323378100 -868.9230870052 A1 A' (1) + 3 3 -27.4182063588 -746.0873253690 A1 A' (1) + 4 150 -27.4082304395 -745.8158668049 E A'' (2) + 5 4 -27.4082304395 -745.8158668049 E A' (1) + 6 5 -20.6754486583 -562.6075604076 A1 A' (1) + 7 151 -20.6726588897 -562.5316469463 A'' (2) + 8 6 -20.6726588897 -562.5316469463 A' (1) + 9 7 -20.6726585669 -562.5316381604 A' (1) + 10 8 -11.4015206988 -310.2511510781 A1 A' (1) + 11 9 -11.4009797292 -310.2364305473 A' (1) + 12 10 -11.4009761795 -310.2363339535 A' (1) + 13 152 -11.4009761795 -310.2363339535 A'' (2) + 14 11 -4.1244363033 -112.2316175584 A1 A' (1) + 15 12 -2.7133975412 -73.8353008114 A1 A' (1) + 16 13 -2.7015129224 -73.5119038921 E A' (1) + 17 153 -2.7015129224 -73.5119038921 E A'' (2) + 18 14 -1.5071211413 -41.0108512072 A1 A' (1) + 19 154 -1.5052497117 -40.9599270177 E A'' (2) + 20 15 -1.5052497117 -40.9599270177 E A' (1) + 21 16 -1.5051741954 -40.9578721136 A1 A' (1) + 22 17 -0.8436621655 -22.9572146463 A1 A' (1) + 23 155 -0.8101013554 -22.0439785751 E A'' (2) + 24 18 -0.8101013554 -22.0439785751 E A' (1) + 25 19 -0.8061611395 -21.9367598496 A1 A' (1) + 26 20 -0.7073632202 -19.2483317879 A1 A' (1) + 27 156 -0.6589232933 -17.9302143654 E A'' (2) + 28 21 -0.6589232933 -17.9302143654 E A' (1) + 29 22 -0.6441338068 -17.5277719789 E A' (1) + 30 157 -0.6441338068 -17.5277719789 E A'' (2) + 31 23 -0.6393989586 -17.3989302089 A1 A' (1) + 32 158 -0.6345488094 -17.2669509398 A2 A'' (2) + 33 159 -0.6334308965 -17.2365309815 E A'' (2) + 34 24 -0.6334308965 -17.2365309815 E A' (1) + 35 160 -0.6185956992 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6.9170923732 E A' (1) + 79 52 0.2716390985 7.3916756551 A1 A' (1) + 80 53 0.3020077333 8.2180482198 E A' (1) + 81 177 0.3020077333 8.2180482204 E A'' (2) + 82 54 0.3046158065 8.2890174999 A1 A' (1) + 83 55 0.3214808296 8.7479381090 E A' (1) + 84 178 0.3214808296 8.7479381097 E A'' (2) + 85 56 0.3280509268 8.9267195452 A1 A' (1) + 86 57 0.3416345284 9.2963481361 A1 A' (1) + 87 179 0.3568544572 9.7105034529 A2 A'' (2) + 88 180 0.3601166496 9.7992722223 E A'' (2) + 89 58 0.3601166496 9.7992722223 E A' (1) + 90 59 0.3802045123 10.3458907556 E A' (1) + 91 181 0.3802045124 10.3458907569 E A'' (2) + 92 60 0.3807553551 10.3608799501 A1 A' (1) + 93 61 0.3850804245 10.4785710717 E A' (1) + 94 182 0.3850804246 10.4785710745 E A'' (2) + 95 62 0.4173635134 11.3570385800 A1 A' (1) + 96 183 0.4532855051 12.3345256693 E A'' (2) + 97 63 0.4532855052 12.3345256709 E A' (1) + 98 64 0.4607157621 12.5367132402 A1 A' (1) + 99 184 0.4900882929 13.3359804380 E A'' (2) + 100 65 0.4900882929 13.3359804381 E A' 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91 1.1873329502 32.3089721318 A1 A' (1) + 145 203 1.1955082830 32.5314342469 A2 A'' (2) + 146 204 1.2027213170 32.7277108790 E A'' (2) + 147 92 1.2027213170 32.7277108793 E A' (1) + 148 205 1.2508872761 34.0383732614 E A'' (2) + 149 93 1.2508872762 34.0383732615 E A' (1) + 150 94 1.2656477553 34.4400263175 A1 A' (1) + 151 206 1.2834218148 34.9236830670 E A'' (2) + 152 95 1.2834218149 34.9236830680 E A' (1) + 153 96 1.3177864888 35.8587933863 E A' (1) + 154 207 1.3177864888 35.8587933867 E A'' (2) + 155 97 1.3449762618 36.5986647245 E A' (1) + 156 208 1.3449762618 36.5986647247 E A'' (2) + 157 98 1.3466071450 36.6430433115 A1 A' (1) + 158 99 1.4207291081 38.6600044674 A1 A' (1) + 159 209 1.4296203658 38.9019478892 E A'' (2) + 160 100 1.4296203658 38.9019478911 E A' (1) + 161 101 1.4493715304 39.4394044024 E A' (1) + 162 210 1.4493715304 39.4394044032 E A'' (2) + 163 102 1.4749877142 40.1364562004 A1 A' (1) + 164 103 1.4867191348 40.4556843841 A1 A' (1) + 165 211 1.5199824449 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A'' (2) + 187 115 1.9118666036 52.0245351610 A1 A' (1) + 188 222 1.9464580047 52.9658150391 E A'' (2) + 189 116 1.9464580048 52.9658150393 E A' (1) + 190 223 1.9538180166 53.1660911425 E A'' (2) + 191 117 1.9538180166 53.1660911431 E A' (1) + 192 224 2.0941401427 56.9844503151 E A'' (2) + 193 118 2.0941401428 56.9844503187 E A' (1) + 194 119 2.1269100545 57.8761649500 A1 A' (1) + 195 120 2.1755970487 59.2010054171 A1 A' (1) + 196 225 2.2243819099 60.5285089772 E A'' (2) + 197 121 2.2243819099 60.5285089776 E A' (1) + 198 122 2.2812959064 62.0772175592 A1 A' (1) + 199 226 2.3591402643 64.1954702257 E A'' (2) + 200 123 2.3591402643 64.1954702260 E A' (1) + 201 124 2.4744830428 67.3341067938 A1 A' (1) + 202 227 2.6191581056 71.2709153961 A2 A'' (2) + 203 228 2.6795315241 72.9137596333 E A'' (2) + 204 125 2.6795315243 72.9137596397 E A' (1) + 205 229 2.7695948113 75.3645062737 E A'' (2) + 206 126 2.7695948114 75.3645062744 E A' (1) + 207 127 2.8622592333 77.8860333875 A1 A' (1) + 208 128 2.9985619772 81.5950196112 A1 A' (1) + 209 129 3.0836444883 83.9102324411 E A' (1) + 210 230 3.0836444884 83.9102324423 E A'' (2) + 211 130 3.1244638383 85.0209834246 A1 A' (1) + 212 131 3.2005879009 87.0924244772 A1 A' (1) + 213 231 3.5922416866 97.7498657987 A2 A'' (2) + 214 232 3.5996849471 97.9524072143 E A'' (2) + 215 132 3.5996849471 97.9524072146 E A' (1) + 216 233 3.6357297415 98.9332359345 E A'' (2) + 217 133 3.6357297415 98.9332359346 E A' (1) + 218 134 3.6375913993 98.9838942184 A1 A' (1) + 219 234 3.6473174230 99.2485527790 E A'' (2) + 220 135 3.6473174230 99.2485527790 E A' (1) + 221 235 3.6639556379 99.7013016235 E A'' (2) + 222 136 3.6639556379 99.7013016236 E A' (1) + 223 137 3.6718079340 99.9149734637 A1 A' (1) + 224 138 3.7484685599 102.0010151468 A1 A' (1) + 225 236 3.7565198113 102.2201008339 E A'' (2) + 226 139 3.7565198113 102.2201008340 E A' (1) + 227 140 3.7722022140 102.6468407069 E A' (1) + 228 237 3.7722022140 102.6468407070 E A'' (2) + 229 141 3.8007998207 103.4250211475 E A' (1) + 230 238 3.8007998207 103.4250211475 E A'' (2) + 231 239 3.8291219536 104.1957055657 A2 A'' (2) + 232 142 4.0753819860 110.8967817226 A1 A' (1) + 233 143 4.1302749431 112.3904950234 E A' (1) + 234 240 4.1302749431 112.3904950237 E A'' (2) + 235 144 4.1670898805 113.3922804016 A1 A' (1) + 236 145 4.2195812453 114.8206430531 A1 A' (1) + 237 146 4.2687847035 116.1595372202 E A' (1) + 238 241 4.2687847035 116.1595372203 E A'' (2) + 239 242 4.5064823203 122.6276182021 E A'' (2) + 240 147 4.5064823203 122.6276182030 E A' (1) + 241 148 4.6302491918 125.9954859965 A1 A' (1) + 242 243 4.6750378024 127.2142460495 A2 A'' (2) + 243 149 4.8224714446 131.2261194135 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 499.10/ 189.33 seconds. +--executable xvscf finished with status 0 in 189.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69322760 AO integrals were read. + 51785092 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48052016 AO integrals were read. + 38148940 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94241109 AO integrals were read. + 74914704 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5071211 1 114 2.0941401 1 + 2 -1.5052497 1 115 2.1269101 1 + 3 -1.5051742 1 116 2.1755970 1 + 4 -0.8436622 1 117 2.2243819 1 + 5 -0.8101014 1 118 2.2812959 1 + 6 -0.8061611 1 119 2.3591403 1 + 7 -0.7073632 1 120 2.4744830 1 + 8 -0.6589233 1 121 2.6795315 1 + 9 -0.6441338 1 122 2.7695948 1 + 10 -0.6393990 1 123 2.8622592 1 + 11 -0.6334309 1 124 2.9985620 1 + 12 -0.6185957 1 125 3.0836445 1 + 13 -0.6026687 1 126 3.1244638 1 + 14 -0.4959982 1 127 3.2005879 1 + 15 -0.3393972 1 128 3.5996849 1 + 16 -1.5052497 2 129 3.6357297 1 + 17 -0.8101014 2 130 3.6375914 1 + 18 -0.6589233 2 131 3.6473174 1 + 19 -0.6441338 2 132 3.6639556 1 + 20 -0.6345488 2 133 3.6718079 1 + 21 -0.6334309 2 134 3.7484686 1 + 22 -0.6185957 2 135 3.7565198 1 + 23 -0.4959982 2 136 3.7722022 1 + 24 -0.3393972 2 137 3.8007998 1 + 25 0.0087651 1 138 4.0753820 1 + 26 0.0267763 1 139 4.1302749 1 + 27 0.0308013 1 140 4.1670899 1 + 28 0.0372874 1 141 4.2195812 1 + 29 0.0817024 1 142 4.2687847 1 + 30 0.0818034 1 143 4.5064823 1 + 31 0.0862641 1 144 4.6302492 1 + 32 0.0935432 1 145 4.8224714 1 + 33 0.1098824 1 146 0.0308013 2 + 34 0.1171060 1 147 0.0817024 2 + 35 0.1224031 1 148 0.0862641 2 + 36 0.1375052 1 149 0.1098824 2 + 37 0.1411932 1 150 0.1171060 2 + 38 0.1432714 1 151 0.1275176 2 + 39 0.1447137 1 152 0.1411932 2 + 40 0.1546868 1 153 0.1432714 2 + 41 0.1730887 1 154 0.1526004 2 + 42 0.1820234 1 155 0.1546868 2 + 43 0.2094623 1 156 0.1730887 2 + 44 0.2315663 1 157 0.1820234 2 + 45 0.2364169 1 158 0.2315663 2 + 46 0.2525150 1 159 0.2541985 2 + 47 0.2541985 1 160 0.3020077 2 + 48 0.2716391 1 161 0.3214808 2 + 49 0.3020077 1 162 0.3568545 2 + 50 0.3046158 1 163 0.3601166 2 + 51 0.3214808 1 164 0.3802045 2 + 52 0.3280509 1 165 0.3850804 2 + 53 0.3416345 1 166 0.4532855 2 + 54 0.3601166 1 167 0.4900883 2 + 55 0.3802045 1 168 0.4950346 2 + 56 0.3807554 1 169 0.5095494 2 + 57 0.3850804 1 170 0.5527906 2 + 58 0.4173635 1 171 0.6012586 2 + 59 0.4532855 1 172 0.6124504 2 + 60 0.4607158 1 173 0.6696138 2 + 61 0.4900883 1 174 0.6798626 2 + 62 0.5095494 1 175 0.7288485 2 + 63 0.5135444 1 176 0.7463345 2 + 64 0.5527906 1 177 0.8365280 2 + 65 0.6012586 1 178 0.9161964 2 + 66 0.6090125 1 179 0.9354644 2 + 67 0.6124504 1 180 1.0087676 2 + 68 0.6478464 1 181 1.0225284 2 + 69 0.6696138 1 182 1.0763577 2 + 70 0.6727772 1 183 1.1251609 2 + 71 0.7288485 1 184 1.1622355 2 + 72 0.7400782 1 185 1.1852563 2 + 73 0.7463345 1 186 1.1955083 2 + 74 0.7998393 1 187 1.2027213 2 + 75 0.8365280 1 188 1.2508873 2 + 76 0.8924710 1 189 1.2834218 2 + 77 0.9052228 1 190 1.3177865 2 + 78 0.9161964 1 191 1.3449763 2 + 79 0.9354644 1 192 1.4296204 2 + 80 1.0087676 1 193 1.4493715 2 + 81 1.0181238 1 194 1.5199824 2 + 82 1.0461294 1 195 1.5559669 2 + 83 1.0763577 1 196 1.5755471 2 + 84 1.1332364 1 197 1.6518316 2 + 85 1.1622355 1 198 1.6626442 2 + 86 1.1852563 1 199 1.7122386 2 + 87 1.1873330 1 200 1.7241893 2 + 88 1.2027213 1 201 1.7649873 2 + 89 1.2508873 1 202 1.8437545 2 + 90 1.2656478 1 203 1.8562927 2 + 91 1.2834218 1 204 1.8759135 2 + 92 1.3177865 1 205 1.9464580 2 + 93 1.3449763 1 206 1.9538180 2 + 94 1.3466071 1 207 2.0941401 2 + 95 1.4207291 1 208 2.2243819 2 + 96 1.4296204 1 209 2.3591403 2 + 97 1.4493715 1 210 2.6191581 2 + 98 1.4749877 1 211 2.6795315 2 + 99 1.4867191 1 212 2.7695948 2 + 100 1.5199824 1 213 3.0836445 2 + 101 1.5755471 1 214 3.5922417 2 + 102 1.6399626 1 215 3.5996849 2 + 103 1.6621423 1 216 3.6357297 2 + 104 1.6626442 1 217 3.6473174 2 + 105 1.7122386 1 218 3.6639556 2 + 106 1.7241893 1 219 3.7565198 2 + 107 1.7649873 1 220 3.7722022 2 + 108 1.8437545 1 221 3.8007998 2 + 109 1.8562927 1 222 3.8291220 2 + 110 1.8712910 1 223 4.1302749 2 + 111 1.9118666 1 224 4.2687847 2 + 112 1.9464580 1 225 4.5064823 2 + 113 1.9538180 1 226 4.6750378 2 +------------------------------------------------------------------------ + -1.5071211413372163 -1.5052497116975387 -1.5051741953538809 -0.84366216552959039 -0.81010135541543382 -0.80616113951732704 -0.70736322019786735 -0.65892329330864274 -0.64413380684207089 -0.63939895863123786 -0.63343089648061568 -0.61859569915029100 -0.60266874469293985 -0.49599816203487840 -0.33939720497663278 -1.5052497116976014 -0.81010135541551964 -0.65892329330879307 -0.64413380684203725 -0.63454880944416614 -0.63343089648069151 -0.61859569915042112 -0.49599816203474006 -0.33939720497643722 8.7651234716743850E-003 2.6776348645738805E-002 3.0801304581985260E-002 3.7287445716259790E-002 8.1702409092219888E-002 8.1803429134013950E-002 8.6264129825094779E-002 9.3543206888006242E-002 0.10988243577614873 0.11710595431106495 0.12240313474294624 0.13750519154496355 0.14119319750922860 0.14327137775284851 0.14471368170671894 0.15468684776432479 0.17308866328431113 0.18202343121503173 0.20946227585316468 0.23156633246833186 0.23641690465342130 0.25251497667335754 0.25419848272842305 0.27163909847585771 0.30200773326989011 0.30461580648221370 0.32148082956450080 0.32805092684982634 0.34163452844018521 0.36011664964688711 0.38020451233607044 0.38075535513325992 0.38508042452810509 0.41736351339045613 0.45328550517071309 0.46071576207371501 0.49008829290679257 0.50954943642989803 0.51354437781423368 0.55279059721485901 0.60125863939313795 0.60901248770382521 0.61245042600179178 0.64784643116384022 0.66961382469184372 0.67277722091195935 0.72884848593037921 0.74007818141981041 0.74633448536045222 0.79983933646435923 0.83652796021955067 0.89247095625459760 0.90522284927640162 0.91619635098406738 0.93546439040263007 1.0087676185336070 1.0181238361261631 1.0461293773764202 1.0763576583826544 1.1332363683672027 1.1622354580987324 1.1852563081253500 1.1873329502163241 1.2027213169658477 1.2508872761504406 1.2656477552508754 1.2834218148574850 1.3177864888088142 1.3449762618282672 1.3466071449917318 1.4207291080768649 1.4296203658304760 1.4493715303872972 1.4749877141625072 1.4867191347595641 1.5199824448862223 1.5755471434432080 1.6399626097321869 1.6621423220238778 1.6626441675191581 1.7122385514075804 1.7241893293907535 1.7649872776301712 1.8437544902740455 1.8562926875649295 1.8712910102126823 1.9118666036288139 1.9464580047526645 1.9538180165857839 2.0941401427878703 2.1269100544874884 2.1755970487357668 2.2243819098725175 2.2812959064476344 2.3591402642926225 2.4744830427760491 2.6795315242837954 2.7695948113524871 2.8622592332976571 2.9985619772359957 3.0836444883239049 3.1244638383417502 3.2005879009135336 3.5996849470951604 3.6357297414931447 3.6375913992822939 3.6473174230098806 3.6639556379027809 3.6718079340169330 3.7484685599202749 3.7565198112640674 3.7722022139781588 3.8007998206903828 4.0753819860040545 4.1302749430745278 4.1670898805379339 4.2195812452906880 4.2687847035460598 4.5064823202987894 4.6302491918315534 4.8224714445593015 3.0801304581512409E-002 8.1702409062409082E-002 8.6264129816022592E-002 0.10988243577669318 0.11710595430427774 0.12751755646940352 0.14119319752191142 0.14327137773353565 0.15260035780747883 0.15468684776565153 0.17308866328899064 0.18202343140097851 0.23156633246291053 0.25419848260248468 0.30200773329205149 0.32148082958866930 0.35685445720296194 0.36011664964636081 0.38020451238349423 0.38508042463386633 0.45328550511198973 0.49008829290007416 0.49503462310362417 0.50954943637017924 0.55279059719753820 0.60125863937604285 0.61245042596986432 0.66961382465756336 0.67986258780399966 0.72884848593731166 0.74633448535616465 0.83652796018412456 0.91619635100469721 0.93546439040377305 1.0087676184977266 1.0225283531043974 1.0763576583613881 1.1251609417924671 1.1622354580929426 1.1852563081272400 1.1955082830132069 1.2027213169529511 1.2508872761480869 1.2834218148220502 1.3177864888247395 1.3449762618344778 1.4296203657620694 1.4493715304154702 1.5199824448755606 1.5559668836486014 1.5755471432923727 1.6518316476325301 1.6626441675126424 1.7122385513916194 1.7241893293735053 1.7649872776305584 1.8437544902020016 1.8562926875529702 1.8759134540809417 1.9464580047427646 1.9538180165603511 2.0941401426549477 2.2243819098598601 2.3591402642805792 2.6191581055770667 2.6795315240513959 2.7695948113291360 3.0836444883695422 3.5922416865692282 3.5996849470850987 3.6357297414929919 3.6473174230073484 3.6639556379008491 3.7565198112617129 3.7722022139837432 3.8007998206914237 3.8291219536341075 4.1302749430834806 4.2687847035468653 4.5064823202679687 4.6750378023613735 + @CHECKOUT-I, Total execution time (CPU/WALL): 803.84/ 186.60 seconds. +--executable xvtran finished with status 0 in 186.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306315 + PPPH 49807216 + PPHH 5892576 + PHPH 3088959 + PHHH 730795 + HHHH 22875 + + TOTAL 164848736 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.244419212345 a.u. + E2(AA) = -0.284540215717 a.u. + E2(AB) = -1.271361453981 a.u. + E2(TOT) = -1.840441885414 a.u. + Total MP2 energy = -1715.084861097759 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.05013 [ 15 15 37 37]-0.05013 [ 24 15 152 37]-0.03716 +[ 15 24 37 152]-0.03716 [ 24 24 152 150] 0.03141 [ 24 24 150 152] 0.03141 +[ 15 15 37 34] 0.03141 [ 15 15 34 37] 0.03141 [ 24 14 152 33] 0.02871 +[ 14 24 33 152] 0.02871 [ 23 15 149 37] 0.02871 [ 15 23 37 149] 0.02871 +[ 15 15 38 37]-0.02779 [ 15 15 37 38]-0.02779 [ 24 24 153 152]-0.02779 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7026818942. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 32.26/ 22.61 seconds. +--executable xintprc finished with status 0 in 22.82 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.840441885414 a.u. + The total correlation energy is -1.478422622060 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72744424E-01. + Largest element of DIIS residual : -0.72744424E-01. + The total correlation energy is -1.800392504621 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.67575644E-01. + Largest element of DIIS residual : 0.17980930E-01. + The total correlation energy is -1.668119220794 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28977763E-01. + Largest element of DIIS residual : -0.13315821E-01. + The total correlation energy is -1.671844172940 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.82543228E-02. + Largest element of DIIS residual : -0.61222017E-02. + The total correlation energy is -1.691481656330 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.32641037E-02. + Largest element of DIIS residual : -0.30638971E-02. + The total correlation energy is -1.692652728375 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.31323567E-02. + Largest element of DIIS residual : -0.23538821E-02. + The total correlation energy is -1.693604251747 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.13015618E-02. + Largest element of DIIS residual : -0.70422680E-03. + The total correlation energy is -1.695502847420 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.68640071E-03. + Largest element of DIIS residual : -0.42185074E-03. + The total correlation energy is -1.695051645760 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.36842706E-03. + Largest element of DIIS residual : 0.28146320E-03. + The total correlation energy is -1.694908465013 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.33286238E-03. + Largest element of DIIS residual : 0.99043355E-04. + The total correlation energy is -1.695135586933 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.82881393E-04. + Largest element of DIIS residual : 0.81047900E-04. + The total correlation energy is -1.695039394978 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.53523659E-04. + Largest element of DIIS residual : 0.35357889E-04. + The total correlation energy is -1.695056005986 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28506168E-04. + Largest element of DIIS residual : 0.17460187E-04. + The total correlation energy is -1.695081266785 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.16268441E-04. + Largest element of DIIS residual : 0.12866685E-04. + The total correlation energy is -1.695066541673 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12782070E-04. + Largest element of DIIS residual : 0.10482775E-04. + The total correlation energy is -1.695063394112 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.11060969E-04. + Largest element of DIIS residual : -0.66358000E-05. + The total correlation energy is -1.695068897814 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.81347697E-05. + Largest element of DIIS residual : 0.81127319E-05. + The total correlation energy is -1.695060671471 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32455776E-05. + Largest element of DIIS residual : 0.24675087E-05. + The total correlation energy is -1.695061237395 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.31863765E-05. + Largest element of DIIS residual : -0.20017415E-05. + The total correlation energy is -1.695061551311 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.13008215E-05. + Largest element of DIIS residual : -0.12893946E-05. + The total correlation energy is -1.695059498976 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11166186E-05. + Largest element of DIIS residual : -0.82029851E-06. + The total correlation energy is -1.695059099166 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.73017387E-06. + Largest element of DIIS residual : -0.56920037E-06. + The total correlation energy is -1.695059227660 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.38606800E-06. + Largest element of DIIS residual : 0.22875256E-06. + The total correlation energy is -1.695058837046 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.27923049E-06. + Largest element of DIIS residual : -0.33192066E-06. + The total correlation energy is -1.695058911034 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.19158390E-06. + Largest element of DIIS residual : -0.62458093E-07. + The total correlation energy is -1.695058963339 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.58999967E-07. + Largest element of DIIS residual : -0.70068914E-07. + The total correlation energy is -1.695058864046 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.84597258E-07. + Largest element of DIIS residual : -0.46857712E-07. + The total correlation energy is -1.695058915391 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.34055390E-07. + Largest element of DIIS residual : -0.33179154E-07. + The total correlation energy is -1.695058941684 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.30154062E-07. + Largest element of DIIS residual : 0.26307663E-07. + The total correlation energy is -1.695058940262 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.26497932E-07. + Largest element of DIIS residual : -0.25644580E-07. + The total correlation energy is -1.695058953388 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.93378575E-08. + Largest element of DIIS residual : -0.82385223E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.695058950446 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 14 33 ]-0.08490 [ 23 149 ]-0.08490 [ 23 148 ] 0.07170 +[ 14 31 ] 0.07170 [ 13 48 ] 0.06433 [ 13 45 ]-0.06086 +[ 23 150 ] 0.05648 [ 14 34 ] 0.05648 [ 13 52 ]-0.05392 +[ 8 33 ]-0.05125 [ 18 149 ]-0.05125 [ 13 28 ] 0.05032 +[ 20 151 ] 0.04918 [ 13 25 ]-0.04817 [ 13 58 ]-0.04729 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3080061617. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.03645 [ 15 15 37 37]-0.03645 [ 20 20 151 151]-0.02698 +[ 14 14 33 33]-0.02557 [ 23 23 149 149]-0.02557 [ 19 19 151 151]-0.02401 +[ 9 9 151 151]-0.02401 [ 24 24 152 150] 0.02307 [ 24 24 150 152] 0.02307 +[ 15 15 37 34] 0.02307 [ 15 15 34 37] 0.02307 [ 22 22 156 156]-0.02099 +[ 12 12 41 41]-0.02099 [ 18 18 156 156]-0.02091 [ 8 8 41 41]-0.02091 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6935066157. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.840441885414 -1715.084861097759 DIIS + 1 -1.478422622060 -1714.722841834405 DIIS + 2 -1.800392504621 -1715.044811716966 DIIS + 3 -1.668119220794 -1714.912538433139 DIIS + 4 -1.671844172940 -1714.916263385285 DIIS + 5 -1.691481656330 -1714.935900868675 DIIS + 6 -1.692652728375 -1714.937071940720 DIIS + 7 -1.693604251747 -1714.938023464092 DIIS + 8 -1.695502847420 -1714.939922059765 DIIS + 9 -1.695051645760 -1714.939470858105 DIIS + 10 -1.694908465013 -1714.939327677358 DIIS + 11 -1.695135586933 -1714.939554799278 DIIS + 12 -1.695039394978 -1714.939458607323 DIIS + 13 -1.695056005986 -1714.939475218330 DIIS + 14 -1.695081266785 -1714.939500479130 DIIS + 15 -1.695066541673 -1714.939485754018 DIIS + 16 -1.695063394112 -1714.939482606457 DIIS + 17 -1.695068897814 -1714.939488110159 DIIS + 18 -1.695060671471 -1714.939479883816 DIIS + 19 -1.695061237395 -1714.939480449740 DIIS + 20 -1.695061551311 -1714.939480763656 DIIS + 21 -1.695059498976 -1714.939478711321 DIIS + 22 -1.695059099166 -1714.939478311511 DIIS + 23 -1.695059227660 -1714.939478440005 DIIS + 24 -1.695058837046 -1714.939478049391 DIIS + 25 -1.695058911034 -1714.939478123380 DIIS + 26 -1.695058963339 -1714.939478175685 DIIS + 27 -1.695058864046 -1714.939478076391 DIIS + 28 -1.695058915391 -1714.939478127736 DIIS + 29 -1.695058941684 -1714.939478154029 DIIS + 30 -1.695058940262 -1714.939478152607 DIIS + 31 -1.695058950446 -1714.939478162791 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939478162791 + E(CCSD + T(CCSD)) = -1715.083012212659 + E(CCSD(T)) = -1715.048660582262 + @CHECKOUT-I, Total execution time (CPU/WALL): 152373.81/ 5057.68 seconds. +--executable xvcc finished with status 0 in 5057.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.48232110E-01. + Largest element of DIIS residual : 0.48232110E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.46883474E-01. + Largest element of DIIS residual : -0.73789523E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53499829E-02. + Largest element of DIIS residual : 0.22327576E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12558768E-02. + Largest element of DIIS residual : -0.14750949E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.73933755E-03. + Largest element of DIIS residual : 0.56772599E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.46650117E-03. + Largest element of DIIS residual : -0.38257400E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17709906E-03. + Largest element of DIIS residual : -0.18076223E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10457576E-03. + Largest element of DIIS residual : 0.10171207E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.76080666E-04. + Largest element of DIIS residual : 0.56728830E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.32275373E-04. + Largest element of DIIS residual : 0.19756336E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24571359E-04. + Largest element of DIIS residual : 0.19446967E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.89887176E-05. + Largest element of DIIS residual : 0.87597261E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.93632617E-05. + Largest element of DIIS residual : 0.44467777E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.30688109E-05. + Largest element of DIIS residual : -0.26894930E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.16538914E-05. + Largest element of DIIS residual : 0.15425926E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13053257E-05. + Largest element of DIIS residual : -0.95822793E-06. + Convergence information after 17 iterations: + Largest element of residual vector : 0.73916249E-06. + Largest element of DIIS residual : 0.58563837E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.59814283E-06. + Largest element of DIIS residual : 0.45812307E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.29082721E-06. + Largest element of DIIS residual : -0.26086329E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.28294804E-06. + Largest element of DIIS residual : 0.17486273E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10633355E-06. + Largest element of DIIS residual : -0.95084541E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.65193471E-07. + Largest element of DIIS residual : 0.48862234E-07. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36647372E-07. + Largest element of DIIS residual : -0.25197314E-07. + Convergence information after 24 iterations: + Largest element of residual vector : 0.20539479E-07. + Largest element of DIIS residual : 0.16218376E-07. + Convergence information after 25 iterations: + Largest element of residual vector : 0.11641562E-07. + Largest element of DIIS residual : 0.10924264E-07. + Convergence information after 26 iterations: + Largest element of residual vector : 0.79006437E-08. + Largest element of DIIS residual : 0.59666057E-08. + Amplitude equations converged in 26 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 6236.34/ 342.79 seconds. +--executable xlambda finished with status 0 in 342.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.13 seconds. +--executable xprepfc2f finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.244419212345065 0.0000000000D+00 + + + calling reload -8948786129894 -8948786130137 -8948786055205 -8948785996156 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000540 + E(SCF)= -1713.244419212345065 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3620234761 -7112.0222270074 A1 A' (1) + 2 2 -31.9323378100 -868.9230870052 A1 A' (1) + 3 3 -27.4182063588 -746.0873253690 A1 A' (1) + 4 150 -27.4082304395 -745.8158668049 E A'' (2) + 5 4 -27.4082304395 -745.8158668049 E A' (1) + 6 5 -20.6754486583 -562.6075604076 A1 A' (1) + 7 151 -20.6726588897 -562.5316469463 A'' (2) + 8 6 -20.6726588897 -562.5316469463 A' (1) + 9 7 -20.6726585669 -562.5316381604 A' (1) + 10 8 -11.4015206988 -310.2511510781 A1 A' (1) + 11 9 -11.4009797292 -310.2364305473 A' (1) + 12 10 -11.4009761795 -310.2363339535 A' (1) + 13 152 -11.4009761795 -310.2363339535 A'' (2) + 14 11 -4.1244363033 -112.2316175584 A1 A' (1) + 15 12 -2.7133975412 -73.8353008114 A1 A' (1) + 16 13 -2.7015129224 -73.5119038921 E A' (1) + 17 153 -2.7015129224 -73.5119038921 E A'' (2) + 18 14 -1.5071211413 -41.0108512072 A1 A' (1) + 19 154 -1.5052497117 -40.9599270177 E A'' (2) + 20 15 -1.5052497117 -40.9599270177 E A' (1) + 21 16 -1.5051741954 -40.9578721136 A1 A' (1) + 22 17 -0.8436621655 -22.9572146463 A1 A' (1) + 23 155 -0.8101013554 -22.0439785751 E A'' (2) + 24 18 -0.8101013554 -22.0439785751 E A' (1) + 25 19 -0.8061611395 -21.9367598496 A1 A' (1) + 26 20 -0.7073632202 -19.2483317879 A1 A' (1) + 27 156 -0.6589232933 -17.9302143654 E A'' (2) + 28 21 -0.6589232933 -17.9302143654 E A' (1) + 29 22 -0.6441338068 -17.5277719789 E A' (1) + 30 157 -0.6441338068 -17.5277719789 E A'' (2) + 31 23 -0.6393989586 -17.3989302089 A1 A' (1) + 32 158 -0.6345488094 -17.2669509398 A2 A'' (2) + 33 159 -0.6334308965 -17.2365309815 E A'' (2) + 34 24 -0.6334308965 -17.2365309815 E A' (1) + 35 160 -0.6185956992 -16.8328447392 E A'' (2) + 36 25 -0.6185956992 -16.8328447392 E A' (1) + 37 26 -0.6026687447 -16.3994502750 A1 A' (1) + 38 27 -0.4959981620 -13.4967961528 E A' (1) + 39 161 -0.4959981620 -13.4967961528 E A'' (2) + 40 28 -0.3393972050 -9.2354674695 E A' (1) + 41 162 -0.3393972050 -9.2354674695 E A'' (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0087651235 0.2385111353 A1 A' (1) + 43 30 0.0267763486 0.7286214891 A1 A' (1) + 44 163 0.0308013046 0.8381461082 E A'' (2) + 45 31 0.0308013046 0.8381461082 E A' (1) + 46 32 0.0372874457 1.0146429814 A1 A' (1) + 47 164 0.0817024091 2.2232355777 E A'' (2) + 48 33 0.0817024091 2.2232355785 E A' (1) + 49 34 0.0818034291 2.2259844736 A1 A' (1) + 50 165 0.0862641298 2.3473663101 E A'' (2) + 51 35 0.0862641298 2.3473663103 E A' (1) + 52 36 0.0935432069 2.5454400671 A1 A' (1) + 53 37 0.1098824358 2.9900530888 E A' (1) + 54 166 0.1098824358 2.9900530888 E A'' (2) + 55 167 0.1171059543 3.1866150210 E A'' (2) + 56 38 0.1171059543 3.1866150212 E A' (1) + 57 39 0.1224031347 3.3307586289 A1 A' (1) + 58 168 0.1275175565 3.4699291193 A2 A'' (2) + 59 40 0.1375051915 3.7417064866 A1 A' (1) + 60 41 0.1411931975 3.8420622309 E A' (1) + 61 169 0.1411931975 3.8420622312 E A'' (2) + 62 170 0.1432713777 3.8986123898 E A'' (2) + 63 42 0.1432713778 3.8986123903 E A' (1) + 64 43 0.1447136817 3.9378594761 A1 A' (1) + 65 171 0.1526003578 4.1524668433 A2 A'' (2) + 66 44 0.1546868478 4.2092431215 E A' (1) + 67 172 0.1546868478 4.2092431215 E A'' (2) + 68 45 0.1730886633 4.7099819788 E A' (1) + 69 173 0.1730886633 4.7099819790 E A'' (2) + 70 46 0.1820234312 4.9531093746 E A' (1) + 71 174 0.1820234314 4.9531093796 E A'' (2) + 72 47 0.2094622759 5.6997582961 A1 A' (1) + 73 175 0.2315663325 6.3012402552 E A'' (2) + 74 48 0.2315663325 6.3012402553 E A' (1) + 75 49 0.2364169047 6.4332310348 A1 A' (1) + 76 50 0.2525149767 6.8712818445 A1 A' (1) + 77 176 0.2541984826 6.9170923698 E A'' (2) + 78 51 0.2541984827 6.9170923732 E A' (1) + 79 52 0.2716390985 7.3916756551 A1 A' (1) + 80 53 0.3020077333 8.2180482198 E A' (1) + 81 177 0.3020077333 8.2180482204 E A'' (2) + 82 54 0.3046158065 8.2890174999 A1 A' (1) + 83 55 0.3214808296 8.7479381090 E A' (1) + 84 178 0.3214808296 8.7479381097 E A'' (2) + 85 56 0.3280509268 8.9267195452 A1 A' (1) + 86 57 0.3416345284 9.2963481361 A1 A' (1) + 87 179 0.3568544572 9.7105034529 A2 A'' (2) + 88 180 0.3601166496 9.7992722223 E A'' (2) + 89 58 0.3601166496 9.7992722223 E A' (1) + 90 59 0.3802045123 10.3458907556 E A' (1) + 91 181 0.3802045124 10.3458907569 E A'' (2) + 92 60 0.3807553551 10.3608799501 A1 A' (1) + 93 61 0.3850804245 10.4785710717 E A' (1) + 94 182 0.3850804246 10.4785710745 E A'' (2) + 95 62 0.4173635134 11.3570385800 A1 A' (1) + 96 183 0.4532855051 12.3345256693 E A'' (2) + 97 63 0.4532855052 12.3345256709 E A' (1) + 98 64 0.4607157621 12.5367132402 A1 A' (1) + 99 184 0.4900882929 13.3359804380 E A'' (2) + 100 65 0.4900882929 13.3359804381 E A' (1) + 101 185 0.4950346231 13.4705769255 A2 A'' (2) + 102 186 0.5095494364 13.8655450743 E A'' (2) + 103 66 0.5095494364 13.8655450759 E A' (1) + 104 67 0.5135443778 13.9742529576 A1 A' (1) + 105 187 0.5527905972 15.0421968803 E A'' (2) + 106 68 0.5527905972 15.0421968807 E A' (1) + 107 188 0.6012586394 16.3610793586 E A'' (2) + 108 69 0.6012586394 16.3610793591 E A' (1) + 109 70 0.6090124877 16.5720722983 A1 A' (1) + 110 189 0.6124504260 16.6656233546 E A'' (2) + 111 71 0.6124504260 16.6656233554 E A' (1) + 112 72 0.6478464312 17.6287976227 A1 A' (1) + 113 190 0.6696138247 18.2211185127 E A'' (2) + 114 73 0.6696138247 18.2211185136 E A' (1) + 115 74 0.6727772209 18.3071989010 A1 A' (1) + 116 191 0.6798625878 18.5000015361 A2 A'' (2) + 117 75 0.7288484859 19.8329755912 E A' (1) + 118 192 0.7288484859 19.8329755913 E A'' (2) + 119 76 0.7400781814 20.1385511406 A1 A' (1) + 120 193 0.7463344854 20.3087938257 E A'' (2) + 121 77 0.7463344854 20.3087938258 E A' (1) + 122 78 0.7998393365 21.7647348429 A1 A' (1) + 123 194 0.8365279602 22.7630830494 E A'' (2) + 124 79 0.8365279602 22.7630830504 E A' (1) + 125 80 0.8924709563 24.2853693640 A1 A' (1) + 126 81 0.9052228493 24.6323660141 A1 A' (1) + 127 82 0.9161963510 24.9309701763 E A' (1) + 128 195 0.9161963510 24.9309701769 E A'' (2) + 129 83 0.9354643904 25.4552801843 E A' (1) + 130 196 0.9354643904 25.4552801843 E A'' (2) + 131 197 1.0087676185 27.4499624284 E A'' (2) + 132 84 1.0087676185 27.4499624294 E A' (1) + 133 85 1.0181238361 27.7045580535 A1 A' (1) + 134 198 1.0225283531 27.8244110537 A2 A'' (2) + 135 86 1.0461293774 28.4666275738 A1 A' (1) + 136 199 1.0763576584 29.2891809172 E A'' (2) + 137 87 1.0763576584 29.2891809178 E A' (1) + 138 200 1.1251609418 30.6171857738 A2 A'' (2) + 139 88 1.1332363684 30.8369293025 A1 A' (1) + 140 201 1.1622354581 31.6260346512 E A'' (2) + 141 89 1.1622354581 31.6260346514 E A' (1) + 142 90 1.1852563081 32.2524638277 E A' (1) + 143 202 1.1852563081 32.2524638277 E A'' (2) + 144 91 1.1873329502 32.3089721318 A1 A' (1) + 145 203 1.1955082830 32.5314342469 A2 A'' (2) + 146 204 1.2027213170 32.7277108790 E A'' (2) + 147 92 1.2027213170 32.7277108793 E A' (1) + 148 205 1.2508872761 34.0383732614 E A'' (2) + 149 93 1.2508872762 34.0383732615 E A' (1) + 150 94 1.2656477553 34.4400263175 A1 A' (1) + 151 206 1.2834218148 34.9236830670 E A'' (2) + 152 95 1.2834218149 34.9236830680 E A' (1) + 153 96 1.3177864888 35.8587933863 E A' (1) + 154 207 1.3177864888 35.8587933867 E A'' (2) + 155 97 1.3449762618 36.5986647245 E A' (1) + 156 208 1.3449762618 36.5986647247 E A'' (2) + 157 98 1.3466071450 36.6430433115 A1 A' (1) + 158 99 1.4207291081 38.6600044674 A1 A' (1) + 159 209 1.4296203658 38.9019478892 E A'' (2) + 160 100 1.4296203658 38.9019478911 E A' (1) + 161 101 1.4493715304 39.4394044024 E A' (1) + 162 210 1.4493715304 39.4394044032 E A'' (2) + 163 102 1.4749877142 40.1364562004 A1 A' (1) + 164 103 1.4867191348 40.4556843841 A1 A' (1) + 165 211 1.5199824449 41.3608250688 E A'' (2) + 166 104 1.5199824449 41.3608250691 E A' (1) + 167 212 1.5559668836 42.3400114287 A2 A'' (2) + 168 213 1.5755471433 42.8728173809 E A'' (2) + 169 105 1.5755471434 42.8728173850 E A' (1) + 170 106 1.6399626097 44.6256513351 A1 A' (1) + 171 214 1.6518316476 44.9486242760 A2 A'' (2) + 172 107 1.6621423220 45.2291919900 A1 A' (1) + 173 215 1.6626441675 45.2428479000 E A'' (2) + 174 108 1.6626441675 45.2428479001 E A' (1) + 175 216 1.7122385514 46.5923796942 E A'' (2) + 176 109 1.7122385514 46.5923796946 E A' (1) + 177 217 1.7241893294 46.9175768958 E A'' (2) + 178 110 1.7241893294 46.9175768962 E A' (1) + 179 111 1.7649872776 48.0277455077 E A' (1) + 180 218 1.7649872776 48.0277455077 E A'' (2) + 181 219 1.8437544902 50.1711103284 E A'' (2) + 182 112 1.8437544903 50.1711103303 E A' (1) + 183 220 1.8562926876 50.5122920236 E A'' (2) + 184 113 1.8562926876 50.5122920239 E A' (1) + 185 114 1.8712910102 50.9204171319 A1 A' (1) + 186 221 1.8759134541 51.0462002242 A2 A'' (2) + 187 115 1.9118666036 52.0245351610 A1 A' (1) + 188 222 1.9464580047 52.9658150391 E A'' (2) + 189 116 1.9464580048 52.9658150393 E A' (1) + 190 223 1.9538180166 53.1660911425 E A'' (2) + 191 117 1.9538180166 53.1660911431 E A' (1) + 192 224 2.0941401427 56.9844503151 E A'' (2) + 193 118 2.0941401428 56.9844503187 E A' (1) + 194 119 2.1269100545 57.8761649500 A1 A' (1) + 195 120 2.1755970487 59.2010054171 A1 A' (1) + 196 225 2.2243819099 60.5285089772 E A'' (2) + 197 121 2.2243819099 60.5285089776 E A' (1) + 198 122 2.2812959064 62.0772175592 A1 A' (1) + 199 226 2.3591402643 64.1954702257 E A'' (2) + 200 123 2.3591402643 64.1954702260 E A' (1) + 201 124 2.4744830428 67.3341067938 A1 A' (1) + 202 227 2.6191581056 71.2709153961 A2 A'' (2) + 203 228 2.6795315241 72.9137596333 E A'' (2) + 204 125 2.6795315243 72.9137596397 E A' (1) + 205 229 2.7695948113 75.3645062737 E A'' (2) + 206 126 2.7695948114 75.3645062744 E A' (1) + 207 127 2.8622592333 77.8860333875 A1 A' (1) + 208 128 2.9985619772 81.5950196112 A1 A' (1) + 209 129 3.0836444883 83.9102324411 E A' (1) + 210 230 3.0836444884 83.9102324423 E A'' (2) + 211 130 3.1244638383 85.0209834246 A1 A' (1) + 212 131 3.2005879009 87.0924244772 A1 A' (1) + 213 231 3.5922416866 97.7498657987 A2 A'' (2) + 214 232 3.5996849471 97.9524072143 E A'' (2) + 215 132 3.5996849471 97.9524072146 E A' (1) + 216 233 3.6357297415 98.9332359345 E A'' (2) + 217 133 3.6357297415 98.9332359346 E A' (1) + 218 134 3.6375913993 98.9838942184 A1 A' (1) + 219 234 3.6473174230 99.2485527790 E A'' (2) + 220 135 3.6473174230 99.2485527790 E A' (1) + 221 235 3.6639556379 99.7013016235 E A'' (2) + 222 136 3.6639556379 99.7013016236 E A' (1) + 223 137 3.6718079340 99.9149734637 A1 A' (1) + 224 138 3.7484685599 102.0010151468 A1 A' (1) + 225 236 3.7565198113 102.2201008339 E A'' (2) + 226 139 3.7565198113 102.2201008340 E A' (1) + 227 140 3.7722022140 102.6468407069 E A' (1) + 228 237 3.7722022140 102.6468407070 E A'' (2) + 229 141 3.8007998207 103.4250211475 E A' (1) + 230 238 3.8007998207 103.4250211475 E A'' (2) + 231 239 3.8291219536 104.1957055657 A2 A'' (2) + 232 142 4.0753819860 110.8967817226 A1 A' (1) + 233 143 4.1302749431 112.3904950234 E A' (1) + 234 240 4.1302749431 112.3904950237 E A'' (2) + 235 144 4.1670898805 113.3922804016 A1 A' (1) + 236 145 4.2195812453 114.8206430531 A1 A' (1) + 237 146 4.2687847035 116.1595372202 E A' (1) + 238 241 4.2687847035 116.1595372203 E A'' (2) + 239 242 4.5064823203 122.6276182021 E A'' (2) + 240 147 4.5064823203 122.6276182030 E A' (1) + 241 148 4.6302491918 125.9954859965 A1 A' (1) + 242 243 4.6750378024 127.2142460495 A2 A'' (2) + 243 149 4.8224714446 131.2261194135 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 14.99/ 4.25 seconds. +--executable xvscf finished with status 0 in 4.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69322760 AO integrals were read. + 72409026 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48052016 AO integrals were read. + 49891515 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94241109 AO integrals were read. + 98080186 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3620235 1 123 1.7241893 1 + 2 -31.9323378 1 124 1.7649873 1 + 3 -27.4182064 1 125 1.8437545 1 + 4 -27.4082304 1 126 1.8562927 1 + 5 -20.6754487 1 127 1.8712910 1 + 6 -20.6726589 1 128 1.9118666 1 + 7 -20.6726586 1 129 1.9464580 1 + 8 -11.4015207 1 130 1.9538180 1 + 9 -11.4009797 1 131 2.0941401 1 + 10 -11.4009762 1 132 2.1269101 1 + 11 -4.1244363 1 133 2.1755970 1 + 12 -2.7133975 1 134 2.2243819 1 + 13 -2.7015129 1 135 2.2812959 1 + 14 -1.5071211 1 136 2.3591403 1 + 15 -1.5052497 1 137 2.4744830 1 + 16 -1.5051742 1 138 2.6795315 1 + 17 -0.8436622 1 139 2.7695948 1 + 18 -0.8101014 1 140 2.8622592 1 + 19 -0.8061611 1 141 2.9985620 1 + 20 -0.7073632 1 142 3.0836445 1 + 21 -0.6589233 1 143 3.1244638 1 + 22 -0.6441338 1 144 3.2005879 1 + 23 -0.6393990 1 145 3.5996849 1 + 24 -0.6334309 1 146 3.6357297 1 + 25 -0.6185957 1 147 3.6375914 1 + 26 -0.6026687 1 148 3.6473174 1 + 27 -0.4959982 1 149 3.6639556 1 + 28 -0.3393972 1 150 3.6718079 1 + 29 -27.4082304 2 151 3.7484686 1 + 30 -20.6726589 2 152 3.7565198 1 + 31 -11.4009762 2 153 3.7722022 1 + 32 -2.7015129 2 154 3.8007998 1 + 33 -1.5052497 2 155 4.0753820 1 + 34 -0.8101014 2 156 4.1302749 1 + 35 -0.6589233 2 157 4.1670899 1 + 36 -0.6441338 2 158 4.2195812 1 + 37 -0.6345488 2 159 4.2687847 1 + 38 -0.6334309 2 160 4.5064823 1 + 39 -0.6185957 2 161 4.6302492 1 + 40 -0.4959982 2 162 4.8224714 1 + 41 -0.3393972 2 163 0.0308013 2 + 42 0.0087651 1 164 0.0817024 2 + 43 0.0267763 1 165 0.0862641 2 + 44 0.0308013 1 166 0.1098824 2 + 45 0.0372874 1 167 0.1171060 2 + 46 0.0817024 1 168 0.1275176 2 + 47 0.0818034 1 169 0.1411932 2 + 48 0.0862641 1 170 0.1432714 2 + 49 0.0935432 1 171 0.1526004 2 + 50 0.1098824 1 172 0.1546868 2 + 51 0.1171060 1 173 0.1730887 2 + 52 0.1224031 1 174 0.1820234 2 + 53 0.1375052 1 175 0.2315663 2 + 54 0.1411932 1 176 0.2541985 2 + 55 0.1432714 1 177 0.3020077 2 + 56 0.1447137 1 178 0.3214808 2 + 57 0.1546868 1 179 0.3568545 2 + 58 0.1730887 1 180 0.3601166 2 + 59 0.1820234 1 181 0.3802045 2 + 60 0.2094623 1 182 0.3850804 2 + 61 0.2315663 1 183 0.4532855 2 + 62 0.2364169 1 184 0.4900883 2 + 63 0.2525150 1 185 0.4950346 2 + 64 0.2541985 1 186 0.5095494 2 + 65 0.2716391 1 187 0.5527906 2 + 66 0.3020077 1 188 0.6012586 2 + 67 0.3046158 1 189 0.6124504 2 + 68 0.3214808 1 190 0.6696138 2 + 69 0.3280509 1 191 0.6798626 2 + 70 0.3416345 1 192 0.7288485 2 + 71 0.3601166 1 193 0.7463345 2 + 72 0.3802045 1 194 0.8365280 2 + 73 0.3807554 1 195 0.9161964 2 + 74 0.3850804 1 196 0.9354644 2 + 75 0.4173635 1 197 1.0087676 2 + 76 0.4532855 1 198 1.0225284 2 + 77 0.4607158 1 199 1.0763577 2 + 78 0.4900883 1 200 1.1251609 2 + 79 0.5095494 1 201 1.1622355 2 + 80 0.5135444 1 202 1.1852563 2 + 81 0.5527906 1 203 1.1955083 2 + 82 0.6012586 1 204 1.2027213 2 + 83 0.6090125 1 205 1.2508873 2 + 84 0.6124504 1 206 1.2834218 2 + 85 0.6478464 1 207 1.3177865 2 + 86 0.6696138 1 208 1.3449763 2 + 87 0.6727772 1 209 1.4296204 2 + 88 0.7288485 1 210 1.4493715 2 + 89 0.7400782 1 211 1.5199824 2 + 90 0.7463345 1 212 1.5559669 2 + 91 0.7998393 1 213 1.5755471 2 + 92 0.8365280 1 214 1.6518316 2 + 93 0.8924710 1 215 1.6626442 2 + 94 0.9052228 1 216 1.7122386 2 + 95 0.9161964 1 217 1.7241893 2 + 96 0.9354644 1 218 1.7649873 2 + 97 1.0087676 1 219 1.8437545 2 + 98 1.0181238 1 220 1.8562927 2 + 99 1.0461294 1 221 1.8759135 2 + 100 1.0763577 1 222 1.9464580 2 + 101 1.1332364 1 223 1.9538180 2 + 102 1.1622355 1 224 2.0941401 2 + 103 1.1852563 1 225 2.2243819 2 + 104 1.1873330 1 226 2.3591403 2 + 105 1.2027213 1 227 2.6191581 2 + 106 1.2508873 1 228 2.6795315 2 + 107 1.2656478 1 229 2.7695948 2 + 108 1.2834218 1 230 3.0836445 2 + 109 1.3177865 1 231 3.5922417 2 + 110 1.3449763 1 232 3.5996849 2 + 111 1.3466071 1 233 3.6357297 2 + 112 1.4207291 1 234 3.6473174 2 + 113 1.4296204 1 235 3.6639556 2 + 114 1.4493715 1 236 3.7565198 2 + 115 1.4749877 1 237 3.7722022 2 + 116 1.4867191 1 238 3.8007998 2 + 117 1.5199824 1 239 3.8291220 2 + 118 1.5755471 1 240 4.1302749 2 + 119 1.6399626 1 241 4.2687847 2 + 120 1.6621423 1 242 4.5064823 2 + 121 1.6626442 1 243 4.6750378 2 + 122 1.7122386 1 +------------------------------------------------------------------------ + -261.36202347607900 -31.932337809961670 -27.418206358776885 -27.408230439503047 -20.675448658284260 -20.672658889744529 -20.672658566869462 -11.401520698800619 -11.400979729215898 -11.400976179458530 -4.1244363033148161 -2.7133975412450897 -2.7015129224214474 -1.5071211413372163 -1.5052497116975387 -1.5051741953538809 -0.84366216552959039 -0.81010135541543382 -0.80616113951732704 -0.70736322019786735 -0.65892329330864274 -0.64413380684207089 -0.63939895863123786 -0.63343089648061568 -0.61859569915029100 -0.60266874469293985 -0.49599816203487840 -0.33939720497663278 -27.408230439503370 -20.672658889744639 -11.400976179458482 -2.7015129224214105 -1.5052497116976014 -0.81010135541551964 -0.65892329330879307 -0.64413380684203725 -0.63454880944416614 -0.63343089648069151 -0.61859569915042112 -0.49599816203474006 -0.33939720497643722 8.7651234716743850E-003 2.6776348645738805E-002 3.0801304581985260E-002 3.7287445716259790E-002 8.1702409092219888E-002 8.1803429134013950E-002 8.6264129825094779E-002 9.3543206888006242E-002 0.10988243577614873 0.11710595431106495 0.12240313474294624 0.13750519154496355 0.14119319750922860 0.14327137775284851 0.14471368170671894 0.15468684776432479 0.17308866328431113 0.18202343121503173 0.20946227585316468 0.23156633246833186 0.23641690465342130 0.25251497667335754 0.25419848272842305 0.27163909847585771 0.30200773326989011 0.30461580648221370 0.32148082956450080 0.32805092684982634 0.34163452844018521 0.36011664964688711 0.38020451233607044 0.38075535513325992 0.38508042452810509 0.41736351339045613 0.45328550517071309 0.46071576207371501 0.49008829290679257 0.50954943642989803 0.51354437781423368 0.55279059721485901 0.60125863939313795 0.60901248770382521 0.61245042600179178 0.64784643116384022 0.66961382469184372 0.67277722091195935 0.72884848593037921 0.74007818141981041 0.74633448536045222 0.79983933646435923 0.83652796021955067 0.89247095625459760 0.90522284927640162 0.91619635098406738 0.93546439040263007 1.0087676185336070 1.0181238361261631 1.0461293773764202 1.0763576583826544 1.1332363683672027 1.1622354580987324 1.1852563081253500 1.1873329502163241 1.2027213169658477 1.2508872761504406 1.2656477552508754 1.2834218148574850 1.3177864888088142 1.3449762618282672 1.3466071449917318 1.4207291080768649 1.4296203658304760 1.4493715303872972 1.4749877141625072 1.4867191347595641 1.5199824448862223 1.5755471434432080 1.6399626097321869 1.6621423220238778 1.6626441675191581 1.7122385514075804 1.7241893293907535 1.7649872776301712 1.8437544902740455 1.8562926875649295 1.8712910102126823 1.9118666036288139 1.9464580047526645 1.9538180165857839 2.0941401427878703 2.1269100544874884 2.1755970487357668 2.2243819098725175 2.2812959064476344 2.3591402642926225 2.4744830427760491 2.6795315242837954 2.7695948113524871 2.8622592332976571 2.9985619772359957 3.0836444883239049 3.1244638383417502 3.2005879009135336 3.5996849470951604 3.6357297414931447 3.6375913992822939 3.6473174230098806 3.6639556379027809 3.6718079340169330 3.7484685599202749 3.7565198112640674 3.7722022139781588 3.8007998206903828 4.0753819860040545 4.1302749430745278 4.1670898805379339 4.2195812452906880 4.2687847035460598 4.5064823202987894 4.6302491918315534 4.8224714445593015 3.0801304581512409E-002 8.1702409062409082E-002 8.6264129816022592E-002 0.10988243577669318 0.11710595430427774 0.12751755646940352 0.14119319752191142 0.14327137773353565 0.15260035780747883 0.15468684776565153 0.17308866328899064 0.18202343140097851 0.23156633246291053 0.25419848260248468 0.30200773329205149 0.32148082958866930 0.35685445720296194 0.36011664964636081 0.38020451238349423 0.38508042463386633 0.45328550511198973 0.49008829290007416 0.49503462310362417 0.50954943637017924 0.55279059719753820 0.60125863937604285 0.61245042596986432 0.66961382465756336 0.67986258780399966 0.72884848593731166 0.74633448535616465 0.83652796018412456 0.91619635100469721 0.93546439040377305 1.0087676184977266 1.0225283531043974 1.0763576583613881 1.1251609417924671 1.1622354580929426 1.1852563081272400 1.1955082830132069 1.2027213169529511 1.2508872761480869 1.2834218148220502 1.3177864888247395 1.3449762618344778 1.4296203657620694 1.4493715304154702 1.5199824448755606 1.5559668836486014 1.5755471432923727 1.6518316476325301 1.6626441675126424 1.7122385513916194 1.7241893293735053 1.7649872776305584 1.8437544902020016 1.8562926875529702 1.8759134540809417 1.9464580047427646 1.9538180165603511 2.0941401426549477 2.2243819098598601 2.3591402642805792 2.6191581055770667 2.6795315240513959 2.7695948113291360 3.0836444883695422 3.5922416865692282 3.5996849470850987 3.6357297414929919 3.6473174230073484 3.6639556379008491 3.7565198112617129 3.7722022139837432 3.8007998206914237 3.8291219536341075 4.1302749430834806 4.2687847035468653 4.5064823202679687 4.6750378023613735 + @CHECKOUT-I, Total execution time (CPU/WALL): 960.35/ 209.11 seconds. +--executable xvtran finished with status 0 in 209.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306315 + PPPH 85169105 + PPHH 17236633 + PHPH 8881524 + PHHH 3598738 + HHHH 188412 + + TOTAL 220380727 + @CHECKOUT-I, Total execution time (CPU/WALL): 31.07/ 28.66 seconds. +--executable xintprc finished with status 0 in 28.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.73/ 6.83 seconds. +--executable xfillfc finished with status 0 in 6.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00100 2.00100 2.00065 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98235 1.98223 1.98223 1.98211 1.96257 1.96257 1.96256 + 1.96122 1.95082 1.93917 1.93917 1.93841 1.93841 1.93631 1.93551 + 1.93551 1.93104 1.92982 1.92982 1.91386 1.90361 1.90361 1.87205 + 1.87205 0.12287 0.12287 0.10357 0.10357 0.08771 0.08008 0.07129 + 0.06846 0.06846 0.02831 0.02674 0.02674 0.02446 0.02385 0.02385 + 0.02142 0.01814 0.01814 0.01314 0.01299 0.01299 0.01254 0.01239 + 0.01052 0.01013 0.01013 0.00934 0.00934 0.00907 0.00907 0.00891 + 0.00875 0.00875 0.00845 0.00833 0.00833 0.00769 0.00769 0.00764 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00618 + 0.00618 0.00570 0.00570 0.00524 0.00520 0.00520 0.00471 0.00425 + 0.00425 0.00409 0.00381 0.00381 0.00330 0.00330 0.00319 0.00298 + 0.00298 0.00288 0.00271 0.00259 0.00259 0.00243 0.00233 0.00233 + 0.00211 0.00211 0.00209 0.00205 0.00205 0.00172 0.00159 0.00146 + 0.00146 0.00143 0.00141 0.00141 0.00128 0.00128 0.00125 0.00122 + 0.00116 0.00116 0.00104 0.00103 0.00100 0.00094 0.00094 0.00085 + 0.00085 0.00075 0.00075 0.00070 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00053 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00043 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00033 0.00033 0.00030 0.00028 0.00028 0.00026 + 0.00024 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1116.25/ 154.06 seconds. +--executable xdens finished with status 0 in 154.42 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 55.07/ 43.37 seconds. +--executable xanti finished with status 0 in 43.51 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1001.07/ 33.21 seconds. +--executable xbcktrn finished with status 0 in 33.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3398347954 + FE#1 y 0.0000000000 + C #2 x 1.3560987459 + C #2 y -0.0000000000 + C #3 x 0.0257189795 + C #3 y 1.4898584288 + C #3 z -2.5805104945 + C #4 x 0.0128594897 + C #4 y -1.4898584286 + O #5 x -1.7001437286 + O #5 y -0.0000000000 + O #6 x -0.0229121879 + O #6 y -1.7184253935 + O #6 z 2.9764000905 + O #7 x -0.0114560940 + O #7 y 1.7184253933 + + + FE#1 0.3398347954 0.0000000000 0.0000000000 + C #2 1.3560987459 -0.0000000000 0.0000000000 + C #3 1 0.0128594897 0.7449292144 -1.2902552472 + C #3 2 0.0128594897 0.7449292144 1.2902552472 + C #4 0.0128594897 -1.4898584286 0.0000000000 + O #5 -1.7001437286 -0.0000000000 0.0000000000 + O #6 1 -0.0114560940 -0.8592126967 1.4882000453 + O #6 2 -0.0114560940 -0.8592126967 -1.4882000453 + O #7 -0.0114560940 1.7184253933 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -38.8341583480 + FE#1 y -0.0000000083 + C #2 x 0.1272386525 + C #2 y 0.0000000023 + C #3 x -8.0391862543 + C #3 y -1.0989798078 + C #3 z 1.9034888433 + C #4 x -4.0195931229 + C #4 y 1.0989798114 + O #5 x 58.0700170947 + O #5 y -0.0000000003 + O #6 x -4.8695453475 + O #6 y 55.2135253480 + O #6 z -95.6326311654 + O #7 x -2.4347726746 + O #7 y -55.2135253453 + + + FE#1 -38.8341583480 -0.0000000083 0.0000000000 + C #2 0.1272386525 0.0000000023 0.0000000000 + C #3 1 -4.0195931271 -0.5494899039 0.9517444217 + C #3 2 -4.0195931271 -0.5494899039 -0.9517444217 + C #4 -4.0195931229 1.0989798114 0.0000000000 + O #5 58.0700170947 -0.0000000003 0.0000000000 + O #6 1 -2.4347726737 27.6067626740 -47.8163155827 + O #6 2 -2.4347726737 27.6067626740 47.8163155827 + O #7 -2.4347726746 -55.2135253453 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1291626683 + FE#1 y 0.0000000004 + C #2 x 1.0371190039 + C #2 y -0.0000000001 + C #3 x -0.0518499527 + C #3 y 1.0070619176 + C #3 z -1.7442824074 + C #4 x -0.0259249764 + C #4 y -1.0070619179 + O #5 x -0.8054037153 + O #5 y 0.0000000000 + O #6 x -0.0165184608 + O #6 y -0.8021903542 + O #6 z 1.3894344508 + O #7 x -0.0082592304 + O #7 y 0.8021903541 + + + FE#1 -0.1291626683 0.0000000004 0.0000000000 + C #2 1.0371190039 -0.0000000001 0.0000000000 + C #3 1 -0.0259249763 0.5035309588 -0.8721412037 + C #3 2 -0.0259249763 0.5035309588 0.8721412037 + C #4 -0.0259249764 -1.0070619179 0.0000000000 + O #5 -0.8054037153 0.0000000000 0.0000000000 + O #6 1 -0.0082592304 -0.4010951771 0.6947172254 + O #6 2 -0.0082592304 -0.4010951771 -0.6947172254 + O #7 -0.0082592304 0.8021903541 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -1.95507192 -4.96929802 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.54 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 19.0353011990 + FE#1 y 0.0000000079 + C #2 x 6.4769461754 + C #2 y -0.0000000022 + C #3 x 3.3190892495 + C #3 y 5.9846906775 + C #3 z -10.3657883014 + C #4 x 1.6595446206 + C #4 y -5.9846906810 + O #5 x -33.9419344054 + O #5 y 0.0000000003 + O #6 x 2.3007021067 + O #6 y -32.0991986846 + O #6 z 55.5974430017 + O #7 x 1.1503510542 + O #7 y 32.0991986822 + + + FE#1 19.0353011990 0.0000000079 0.0000000000 + C #2 6.4769461754 -0.0000000022 0.0000000000 + C #3 1 1.6595446248 2.9923453388 -5.1828941507 + C #3 2 1.6595446248 2.9923453388 5.1828941507 + C #4 1.6595446206 -5.9846906810 0.0000000000 + O #5 -33.9419344054 0.0000000003 0.0000000000 + O #6 1 1.1503510533 -16.0495993423 27.7987215008 + O #6 2 1.1503510533 -16.0495993423 -27.7987215008 + O #7 1.1503510542 32.0991986822 0.0000000000 + + + Evaluation of 2e integral derivatives required 2087.25 seconds. + + Molecular gradient + ------------------ + + FE#1 x -0.0035680037 + FE#1 y -0.0000000000 + C #2 x -0.0002157379 + C #2 y 0.0000000000 + C #3 x 0.0022885111 + C #3 y 0.0006870076 + C #3 z -0.0011899321 + C #4 x 0.0011442555 + C #4 y -0.0006870076 + O #5 x 0.0022457535 + O #5 y 0.0000000000 + O #6 x -0.0012631857 + O #6 y 0.0006652086 + O #6 z -0.0011521751 + O #7 x -0.0006315928 + O #7 y -0.0006652086 + + + FE#1 -0.0035680037 -0.0000000000 0.0000000000 + C #2 -0.0002157379 0.0000000000 0.0000000000 + C #3 1 0.0011442555 0.0003435038 -0.0005949660 + C #3 2 0.0011442555 0.0003435038 0.0005949660 + C #4 0.0011442555 -0.0006870076 0.0000000000 + O #5 0.0022457535 0.0000000000 0.0000000000 + O #6 1 -0.0006315928 0.0003326043 -0.0005760876 + O #6 2 -0.0006315928 0.0003326043 0.0005760876 + O #7 -0.0006315928 -0.0006652086 0.0000000000 + + + Molecular gradient norm 0.556E-02 + + Total dipole moment + ------------------- + + au Debye + + x -0.52638543 -1.33793854 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2090.76/ 178.85 seconds. +--executable xvdint finished with status 0 in 179.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + -0.003568003696683 -0.000000000000674 0.000000000000000 + -0.000215737912421 0.000000000000076 0.000000000000000 + 0.001144255533941 0.000343503804506 -0.000594966042057 + 0.001144255533941 0.000343503804506 0.000594966042057 + 0.001144255533778 -0.000687007608309 0.000000000000000 + 0.002245753511548 0.000000000000007 0.000000000000000 + -0.000631592834708 0.000332604310357 -0.000576087564626 + -0.000631592834708 0.000332604310357 0.000576087564626 + -0.000631592834691 -0.000665208621074 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .10133E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.331597820637463 -0.000215737912421 + [rFeCE] 3.488900941128805 0.000657090856098 + [aCAxC] 1.596742324679012 -0.003039775159413 + [rFeCE] 3.488900941128805 0.000657090856098 + [aCAxC] 1.596742324679012 -0.003039775159413 + [dC ] 2.094395102393195 0.000000000000000 + [rFeCE] 3.488900941128805 0.000657090856098 + [aCAxC] 1.596742324679012 -0.003039775159413 + [dnC ] -2.094395102393195 -0.000000000000655 + [rFeOA] 5.532098658227052 0.002245753511548 + [aCAxC] 1.596742324679012 -0.003039775159413 + [d0 ] 0.000000000000000 0.000000000000040 + [rFeOE] 5.682211359426577 0.000673936432074 + [aCAxO] 1.584717562984586 0.003535877656772 + [d0 ] 0.000000000000000 0.000000000000040 + [rFeOE] 5.682211359426576 0.000673936432074 + [aCAxO] 1.584717562984586 0.003535877656772 + [d0 ] 0.000000000000000 0.000000000000040 + [rFeOE] 5.682211359426576 0.000673936432074 + [aCAxO] 1.584717562984586 0.003535877656772 + [d0 ] -0.000000000000000 0.000000000000040 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.086611 0.195792 -0.201654 -0.069907 -0.163857 + rFeCE 0.195792 1.421575 -0.389622 -0.149762 -0.346130 + aCAxC -0.201654 -0.389622 0.500565 0.155862 0.323639 + rFeOA -0.069907 -0.149762 0.155862 1.017646 0.088154 + rFeOE -0.163857 -0.346130 0.323639 0.088154 1.248351 + aCAxO 0.161381 0.326917 -0.230972 -0.162482 -0.307384 + + aCAxO + rFeCA 0.161381 + rFeCE 0.326917 + aCAxC -0.230972 + rFeOA -0.162482 + rFeOE -0.307384 + aCAxO 0.419879 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.003652 0.154483 0.329695 0.798522 0.372018 + rFeCE 0.018753 0.270103 0.492406 -0.285743 -0.449610 + aCAxC -0.561111 0.755129 0.025078 -0.026269 0.000000 + rFeOA -0.048046 -0.170036 0.652727 -0.416910 0.566180 + rFeOE -0.058878 -0.275260 0.465215 0.325505 -0.582146 + aCAxO -0.824023 -0.477785 -0.075709 0.015974 0.000000 + + 6 + rFeCA 0.302304 + rFeCE 0.632797 + aCAxC -0.337068 + rFeOA -0.219893 + rFeOE -0.509405 + aCAxO 0.294483 + The eigenvalues of the Hessian matrix: + 0.22301 0.31302 0.95702 0.99612 1.00000 2.20546 + Gradients along Hessian eigenvectors: + -0.00179 -0.00795 0.00188 -0.00080 0.00000 0.00342 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01586. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0002157379 0.0018373943 1.7630056339 1.7648430282 + rFeCE 0.0006570909 0.0014754909 1.8462468601 1.8477223509 + aCAxC -0.0030397752 0.4329902023 91.4865961740 91.9195863763 + rFeOA 0.0022457535 -0.0031635974 2.9274605240 2.9242969266 + rFeOE 0.0006739364 -0.0022380650 3.0068967442 3.0046586792 + aCAxO 0.0035358777 -0.6299263758 90.7976280793 90.1677017035 +-------------------------------------------------------------------------- + Minimum force: 0.000215738 / RMS force: 0.002149363 + Updating structure... + filter applied + filter applied + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303211188 0.0394896380 0.0394896380 + Rotational constants (in MHz): + 909.0044005933 1183.8697285879 1183.8697285879 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.73491299 -0.00000000 0.00000000 + C 6 2.60015700 -0.00000000 0.00000000 + C 6 -0.85187353 1.74486488 -3.02219463 + C 6 -0.85187353 -3.48972976 -0.00000000 + C 6 -0.85187353 1.74486488 3.02219463 + O 8 4.79120734 -0.00000000 0.00000000 + O 8 -0.75153212 2.83897885 -4.91725562 + O 8 -0.75153212 -5.67795771 -0.00000000 + O 8 -0.75153212 2.83897885 4.91725562 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76484 0.00000 + C [ 3] 1.84772 2.59754 0.00000 + C [ 4] 1.84772 2.59754 3.19855 0.00000 + C [ 5] 1.84772 2.59754 3.19855 3.19855 0.00000 + O [ 6] 2.92430 1.15945 3.51106 3.51106 3.51106 + O [ 7] 3.00466 3.48908 1.15918 4.24141 4.24141 + O [ 8] 3.00466 3.48908 4.24141 1.15918 4.24141 + O [ 9] 3.00466 3.48908 4.24141 4.24141 1.15918 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.19892 0.00000 + O [ 8] 4.19892 5.20420 0.00000 + O [ 9] 4.19892 5.20420 5.20420 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303211188 0.0394896380 0.0394896380 + Rotational constants (in MHz): + 909.0044005933 1183.8697285879 1183.8697285879 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.59/ 0.04 seconds. +--executable xjoda finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.734912987716554 -0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 1.4010000000000000E-002 0.0000000000000000 0.0000000000000000 + 17 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 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INTEGRALS 211707178. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1324.62/ 58.70 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1325.90/ 58.88 seconds. +--executable xvmol finished with status 0 in 58.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.48/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.259287941137927 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.246205850960678 0.7359754067D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.246657660901519 0.1234290267D-01 + current occupation vector + 28 13 + 28 13 + 3 -1713.246737293223077 0.1237417626D-01 + current occupation vector + 28 13 + 28 13 + 4 -1713.246766535995675 0.1478032528D-01 + current occupation vector + 28 13 + 28 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17 -0.8423679212 -22.9219964676 A1 A' (1) + 23 155 -0.8097728539 -22.0350395953 E A'' (2) + 24 18 -0.8097728539 -22.0350395953 E A' (1) + 25 19 -0.8065084954 -21.9462118826 A1 A' (1) + 26 20 -0.7068741714 -19.2350240939 A1 A' (1) + 27 21 -0.6593384142 -17.9415103784 E A' (1) + 28 156 -0.6593384142 -17.9415103784 E A'' (2) + 29 157 -0.6444011971 -17.5350480378 E A'' (2) + 30 22 -0.6444011971 -17.5350480378 E A' (1) + 31 23 -0.6393607526 -17.3978905689 A1 A' (1) + 32 158 -0.6349913228 -17.2789923400 A2 A'' (2) + 33 24 -0.6328853855 -17.2216868725 E A' (1) + 34 159 -0.6328853855 -17.2216868725 E A'' (2) + 35 25 -0.6203147872 -16.8796235040 E A' (1) + 36 160 -0.6203147872 -16.8796235040 E A'' (2) + 37 26 -0.6039774144 -16.4350609881 A1 A' (1) + 38 27 -0.4947715609 -13.4634186387 E A' (1) + 39 161 -0.4947715609 -13.4634186387 E A'' (2) + 40 162 -0.3381738987 -9.2021796123 E A'' (2) + 41 28 -0.3381738987 -9.2021796123 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0088182981 0.2399580896 A1 A' (1) + 43 30 0.0271695978 0.7393223426 A1 A' (1) + 44 31 0.0308731865 0.8401021152 E A' (1) + 45 163 0.0308731865 0.8401021152 E A'' (2) + 46 32 0.0375982571 1.0231005881 A1 A' (1) + 47 164 0.0819031486 2.2286979785 E A'' (2) + 48 33 0.0819031487 2.2286979797 E A' (1) + 49 34 0.0819670367 2.2304364618 A1 A' (1) + 50 165 0.0856826668 2.3315438967 E A'' (2) + 51 35 0.0856826668 2.3315438967 E A' (1) + 52 36 0.0945142027 2.5718622058 A1 A' (1) + 53 37 0.1100591710 2.9948622994 E A' (1) + 54 166 0.1100591710 2.9948622995 E A'' (2) + 55 38 0.1191515267 3.2422778766 E A' (1) + 56 167 0.1191515267 3.2422778766 E A'' (2) + 57 39 0.1227433966 3.3400176249 A1 A' (1) + 58 168 0.1287342530 3.5030371145 A2 A'' (2) + 59 40 0.1374021408 3.7389023336 A1 A' (1) + 60 169 0.1398528336 3.8055890746 E A'' (2) + 61 41 0.1398528336 3.8055890755 E A' (1) + 62 170 0.1438566062 3.9145372669 E A'' (2) + 63 42 0.1438566062 3.9145372673 E A' (1) + 64 43 0.1447669304 3.9393084464 A1 A' (1) + 65 171 0.1524717533 4.1489673370 A2 A'' (2) + 66 172 0.1542303182 4.1968203210 E A'' (2) + 67 44 0.1542303182 4.1968203214 E A' (1) + 68 173 0.1737955964 4.7292186073 E A'' (2) + 69 45 0.1737955964 4.7292186075 E A' (1) + 70 174 0.1829822476 4.9792000952 E A'' (2) + 71 46 0.1829822478 4.9792001004 E A' (1) + 72 47 0.2093613443 5.6970118090 A1 A' (1) + 73 175 0.2331783551 6.3451056216 E A'' (2) + 74 48 0.2331783552 6.3451056252 E A' (1) + 75 49 0.2399504921 6.5293848369 A1 A' (1) + 76 50 0.2507456472 6.8231359425 A1 A' (1) + 77 176 0.2544323989 6.9234575571 E A'' (2) + 78 51 0.2544323991 6.9234575612 E A' (1) + 79 52 0.2714311908 7.3860182000 A1 A' (1) + 80 53 0.2984879190 8.1222692052 E A' (1) + 81 177 0.2984879191 8.1222692066 E A'' (2) + 82 54 0.3068827136 8.3507031781 A1 A' (1) + 83 178 0.3225007541 8.7756916654 E A'' (2) + 84 55 0.3225007541 8.7756916657 E A' (1) + 85 56 0.3295188140 8.9666627863 A1 A' (1) + 86 57 0.3412039118 9.2846304613 A1 A' (1) + 87 179 0.3557588923 9.6806916156 A2 A'' (2) + 88 180 0.3603350004 9.8052138473 E A'' (2) + 89 58 0.3603350004 9.8052138474 E A' (1) + 90 181 0.3765908748 10.2475586795 E A'' (2) + 91 59 0.3765908749 10.2475586814 E A' (1) + 92 60 0.3788943025 10.3102381327 A1 A' (1) + 93 182 0.3885369501 10.5726279150 E A'' (2) + 94 61 0.3885369502 10.5726279161 E A' (1) + 95 62 0.4175958124 11.3633597577 A1 A' (1) + 96 63 0.4534375954 12.3386642576 E A' (1) + 97 183 0.4534375955 12.3386642585 E A'' (2) + 98 64 0.4599825385 12.5167612126 A1 A' (1) + 99 184 0.4852713013 13.2049034322 E A'' (2) + 100 65 0.4852713014 13.2049034363 E A' (1) + 101 185 0.4956596918 13.4875859100 A2 A'' (2) + 102 66 0.5129000595 13.9567201661 A1 A' (1) + 103 186 0.5188926531 14.1197869264 E A'' (2) + 104 67 0.5188926531 14.1197869283 E A' (1) + 105 68 0.5523036679 15.0289468594 E A' (1) + 106 187 0.5523036679 15.0289468600 E A'' (2) + 107 188 0.6017731656 16.3750803279 E A'' (2) + 108 69 0.6017731656 16.3750803279 E A' (1) + 109 70 0.6099185010 16.5967261730 A1 A' (1) + 110 71 0.6129313956 16.6787112033 E A' (1) + 111 189 0.6129313956 16.6787112036 E A'' (2) + 112 72 0.6477681326 17.6266670099 A1 A' (1) + 113 190 0.6637215453 18.0607814405 E A'' (2) + 114 73 0.6637215455 18.0607814442 E A' (1) + 115 74 0.6764599060 18.4074098563 A1 A' (1) + 116 191 0.6806826490 18.5223165354 A2 A'' (2) + 117 192 0.7301831826 19.8692945345 E A'' (2) + 118 75 0.7301831827 19.8692945357 E A' (1) + 119 76 0.7421599373 20.1951985979 A1 A' (1) + 120 77 0.7487366484 20.3741600046 E A' (1) + 121 193 0.7487366484 20.3741600050 E A'' (2) + 122 78 0.7965074656 21.6740700274 A1 A' (1) + 123 79 0.8357729035 22.7425369116 E A' (1) + 124 194 0.8357729035 22.7425369121 E A'' (2) + 125 80 0.8944921249 24.3403681584 A1 A' (1) + 126 81 0.9096895720 24.7539117186 A1 A' (1) + 127 82 0.9133224747 24.8527680260 E A' (1) + 128 195 0.9133224747 24.8527680262 E A'' (2) + 129 196 0.9403177932 25.5873479894 E A'' (2) + 130 83 0.9403177932 25.5873479895 E A' (1) + 131 197 1.0093882189 27.4668498237 E A'' (2) + 132 84 1.0093882189 27.4668498248 E A' (1) + 133 85 1.0150073700 27.6197547002 A1 A' (1) + 134 198 1.0211158214 27.7859741128 A2 A'' (2) + 135 86 1.0417416521 28.3472314999 A1 A' (1) + 136 199 1.0782050218 29.3394502317 E A'' (2) + 137 87 1.0782050218 29.3394502319 E A' (1) + 138 200 1.1259758047 30.6393593218 A2 A'' (2) + 139 88 1.1276430449 30.6847272327 A1 A' (1) + 140 89 1.1631103283 31.6498410810 E A' (1) + 141 201 1.1631103284 31.6498410813 E A'' (2) + 142 202 1.1838387509 32.2138901344 E A'' (2) + 143 90 1.1838387509 32.2138901344 E A' (1) + 144 91 1.1857141931 32.2649235119 A1 A' (1) + 145 203 1.1964953395 32.5582934183 A2 A'' (2) + 146 204 1.2003058134 32.6619816845 E A'' (2) + 147 92 1.2003058134 32.6619816845 E A' (1) + 148 93 1.2459867544 33.9050232855 E A' (1) + 149 205 1.2459867544 33.9050232856 E A'' (2) + 150 94 1.2752635468 34.7016853082 A1 A' (1) + 151 95 1.2824633900 34.8976030024 E A' (1) + 152 206 1.2824633900 34.8976030030 E A'' (2) + 153 207 1.3171684586 35.8419759303 E A'' (2) + 154 96 1.3171684587 35.8419759312 E A' (1) + 155 97 1.3449761618 36.5986620032 A1 A' (1) + 156 208 1.3522191323 36.7957532502 E A'' (2) + 157 98 1.3522191323 36.7957532506 E A' (1) + 158 99 1.4288341187 38.8805530193 E A' (1) + 159 209 1.4288341187 38.8805530201 E A'' (2) + 160 100 1.4327314031 38.9866035195 A1 A' (1) + 161 210 1.4458780312 39.3443414568 E A'' (2) + 162 101 1.4458780312 39.3443414570 E A' (1) + 163 102 1.4722001785 40.0606034985 A1 A' (1) + 164 103 1.4840690022 40.3835706118 A1 A' (1) + 165 104 1.5252261414 41.5035133061 E A' (1) + 166 211 1.5252261414 41.5035133062 E A'' (2) + 167 212 1.5508935911 42.2019601211 A2 A'' (2) + 168 105 1.5764560817 42.8975508531 E A' (1) + 169 213 1.5764560818 42.8975508559 E A'' (2) + 170 106 1.6402877731 44.6344994802 A1 A' (1) + 171 214 1.6596051126 45.1601510117 A2 A'' (2) + 172 215 1.6627484108 45.2456845029 E A'' (2) + 173 107 1.6627484108 45.2456845029 E A' (1) + 174 108 1.6657049958 45.3261372717 A1 A' (1) + 175 109 1.7035219287 46.3551883328 E A' (1) + 176 216 1.7035219287 46.3551883334 E A'' (2) + 177 110 1.7195978759 46.7926370947 E A' (1) + 178 217 1.7195978759 46.7926370951 E A'' (2) + 179 218 1.7724073325 48.2296554655 E A'' (2) + 180 111 1.7724073325 48.2296554658 E A' (1) + 181 112 1.8469967071 50.2593355344 E A' (1) + 182 219 1.8469967071 50.2593355365 E A'' (2) + 183 113 1.8575901824 50.5475986542 E A' (1) + 184 220 1.8575901825 50.5475986551 E A'' (2) + 185 114 1.8741475269 50.9981469029 A1 A' (1) + 186 221 1.8760975130 51.0512087213 A2 A'' (2) + 187 115 1.9033833618 51.7936944164 A1 A' (1) + 188 116 1.9399141983 52.7877490136 E A' (1) + 189 222 1.9399141983 52.7877490138 E A'' (2) + 190 117 1.9524127577 53.1278521044 E A' (1) + 191 223 1.9524127577 53.1278521044 E A'' (2) + 192 118 2.1107712812 57.4370066034 E A' (1) + 193 224 2.1107712814 57.4370066074 E A'' (2) + 194 119 2.1188140031 57.6558601917 A1 A' (1) + 195 120 2.1818251602 59.3704809459 A1 A' (1) + 196 121 2.2287058330 60.6461689086 E A' (1) + 197 225 2.2287058331 60.6461689091 E A'' (2) + 198 122 2.2938489313 62.4188027312 A1 A' (1) + 199 226 2.3573377819 64.1464221866 E A'' (2) + 200 123 2.3573377819 64.1464221870 E A' (1) + 201 124 2.4766907004 67.3941802117 A1 A' (1) + 202 227 2.6096479471 71.0121308281 A2 A'' (2) + 203 228 2.6818501090 72.9768515380 E A'' (2) + 204 125 2.6818501091 72.9768515393 E A' (1) + 205 126 2.7600375569 75.1044401595 E A' (1) + 206 229 2.7600375569 75.1044401596 E A'' (2) + 207 127 2.8464390440 77.4555441516 A1 A' (1) + 208 128 2.9992084384 81.6126107133 A1 A' (1) + 209 230 3.0843002679 83.9280771095 E A'' (2) + 210 129 3.0843002679 83.9280771098 E A' (1) + 211 130 3.1264821129 85.0759034663 A1 A' (1) + 212 131 3.2014257034 87.1152222421 A1 A' (1) + 213 231 3.5929528597 97.7692178031 A2 A'' (2) + 214 132 3.5972411296 97.8859075597 E A' (1) + 215 232 3.5972411296 97.8859075603 E A'' (2) + 216 133 3.6329902866 98.8586915773 E A' (1) + 217 233 3.6329902866 98.8586915775 E A'' (2) + 218 134 3.6410390793 99.0777103612 A1 A' (1) + 219 135 3.6458997845 99.2099768745 E A' (1) + 220 234 3.6458997845 99.2099768747 E A'' (2) + 221 136 3.6570145696 99.5124255514 E A' (1) + 222 235 3.6570145696 99.5124255514 E A'' (2) + 223 137 3.6717982328 99.9147094790 A1 A' (1) + 224 138 3.7532705588 102.1316841788 A1 A' (1) + 225 139 3.7582430464 102.2669924461 E A' (1) + 226 236 3.7582430464 102.2669924461 E A'' (2) + 227 237 3.7789643570 102.8308479741 E A'' (2) + 228 140 3.7789643570 102.8308479743 E A' (1) + 229 141 3.8016581028 103.4483761904 E A' (1) + 230 238 3.8016581028 103.4483761904 E A'' (2) + 231 239 3.8275325025 104.1524544007 A2 A'' (2) + 232 142 4.0802356242 111.0288559332 A1 A' (1) + 233 240 4.1300190867 112.3835328164 E A'' (2) + 234 143 4.1300190867 112.3835328167 E A' (1) + 235 144 4.1707094351 113.4907734879 A1 A' (1) + 236 145 4.2218936090 114.8835656678 A1 A' (1) + 237 146 4.2750359579 116.3296424981 E A' (1) + 238 241 4.2750359579 116.3296424982 E A'' (2) + 239 147 4.5071716320 122.6463753282 E A' (1) + 240 242 4.5071716320 122.6463753282 E A'' (2) + 241 148 4.6324367580 126.0550126994 A1 A' (1) + 242 243 4.6684830351 127.0358817635 A2 A'' (2) + 243 149 4.8148721854 131.0193330597 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 483.41/ 190.29 seconds. +--executable xvscf finished with status 0 in 190.31 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 17 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 12 13 29 30 31 32 + There are 226 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69345211 AO integrals were read. + 51785082 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48071370 AO integrals were read. + 38148950 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94290597 AO integrals were read. + 74914693 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5107185 1 114 2.1107713 1 + 2 -1.5063065 1 115 2.1188140 1 + 3 -1.5062261 1 116 2.1818252 1 + 4 -0.8423679 1 117 2.2287058 1 + 5 -0.8097729 1 118 2.2938489 1 + 6 -0.8065085 1 119 2.3573378 1 + 7 -0.7068742 1 120 2.4766907 1 + 8 -0.6593384 1 121 2.6818501 1 + 9 -0.6444012 1 122 2.7600376 1 + 10 -0.6393608 1 123 2.8464390 1 + 11 -0.6328854 1 124 2.9992084 1 + 12 -0.6203148 1 125 3.0843003 1 + 13 -0.6039774 1 126 3.1264821 1 + 14 -0.4947716 1 127 3.2014257 1 + 15 -0.3381739 1 128 3.5972411 1 + 16 -1.5062261 2 129 3.6329903 1 + 17 -0.8097729 2 130 3.6410391 1 + 18 -0.6593384 2 131 3.6458998 1 + 19 -0.6444012 2 132 3.6570146 1 + 20 -0.6349913 2 133 3.6717982 1 + 21 -0.6328854 2 134 3.7532706 1 + 22 -0.6203148 2 135 3.7582430 1 + 23 -0.4947716 2 136 3.7789644 1 + 24 -0.3381739 2 137 3.8016581 1 + 25 0.0088183 1 138 4.0802356 1 + 26 0.0271696 1 139 4.1300191 1 + 27 0.0308732 1 140 4.1707094 1 + 28 0.0375983 1 141 4.2218936 1 + 29 0.0819031 1 142 4.2750360 1 + 30 0.0819670 1 143 4.5071716 1 + 31 0.0856827 1 144 4.6324368 1 + 32 0.0945142 1 145 4.8148722 1 + 33 0.1100592 1 146 0.0308732 2 + 34 0.1191515 1 147 0.0819031 2 + 35 0.1227434 1 148 0.0856827 2 + 36 0.1374021 1 149 0.1100592 2 + 37 0.1398528 1 150 0.1191515 2 + 38 0.1438566 1 151 0.1287343 2 + 39 0.1447669 1 152 0.1398528 2 + 40 0.1542303 1 153 0.1438566 2 + 41 0.1737956 1 154 0.1524718 2 + 42 0.1829822 1 155 0.1542303 2 + 43 0.2093613 1 156 0.1737956 2 + 44 0.2331784 1 157 0.1829822 2 + 45 0.2399505 1 158 0.2331784 2 + 46 0.2507456 1 159 0.2544324 2 + 47 0.2544324 1 160 0.2984879 2 + 48 0.2714312 1 161 0.3225008 2 + 49 0.2984879 1 162 0.3557589 2 + 50 0.3068827 1 163 0.3603350 2 + 51 0.3225008 1 164 0.3765909 2 + 52 0.3295188 1 165 0.3885370 2 + 53 0.3412039 1 166 0.4534376 2 + 54 0.3603350 1 167 0.4852713 2 + 55 0.3765909 1 168 0.4956597 2 + 56 0.3788943 1 169 0.5188927 2 + 57 0.3885370 1 170 0.5523037 2 + 58 0.4175958 1 171 0.6017732 2 + 59 0.4534376 1 172 0.6129314 2 + 60 0.4599825 1 173 0.6637215 2 + 61 0.4852713 1 174 0.6806826 2 + 62 0.5129001 1 175 0.7301832 2 + 63 0.5188927 1 176 0.7487366 2 + 64 0.5523037 1 177 0.8357729 2 + 65 0.6017732 1 178 0.9133225 2 + 66 0.6099185 1 179 0.9403178 2 + 67 0.6129314 1 180 1.0093882 2 + 68 0.6477681 1 181 1.0211158 2 + 69 0.6637215 1 182 1.0782050 2 + 70 0.6764599 1 183 1.1259758 2 + 71 0.7301832 1 184 1.1631103 2 + 72 0.7421599 1 185 1.1838388 2 + 73 0.7487366 1 186 1.1964953 2 + 74 0.7965075 1 187 1.2003058 2 + 75 0.8357729 1 188 1.2459868 2 + 76 0.8944921 1 189 1.2824634 2 + 77 0.9096896 1 190 1.3171685 2 + 78 0.9133225 1 191 1.3522191 2 + 79 0.9403178 1 192 1.4288341 2 + 80 1.0093882 1 193 1.4458780 2 + 81 1.0150074 1 194 1.5252261 2 + 82 1.0417417 1 195 1.5508936 2 + 83 1.0782050 1 196 1.5764561 2 + 84 1.1276430 1 197 1.6596051 2 + 85 1.1631103 1 198 1.6627484 2 + 86 1.1838388 1 199 1.7035219 2 + 87 1.1857142 1 200 1.7195979 2 + 88 1.2003058 1 201 1.7724073 2 + 89 1.2459868 1 202 1.8469967 2 + 90 1.2752635 1 203 1.8575902 2 + 91 1.2824634 1 204 1.8760975 2 + 92 1.3171685 1 205 1.9399142 2 + 93 1.3449762 1 206 1.9524128 2 + 94 1.3522191 1 207 2.1107713 2 + 95 1.4288341 1 208 2.2287058 2 + 96 1.4327314 1 209 2.3573378 2 + 97 1.4458780 1 210 2.6096479 2 + 98 1.4722002 1 211 2.6818501 2 + 99 1.4840690 1 212 2.7600376 2 + 100 1.5252261 1 213 3.0843003 2 + 101 1.5764561 1 214 3.5929529 2 + 102 1.6402878 1 215 3.5972411 2 + 103 1.6627484 1 216 3.6329903 2 + 104 1.6657050 1 217 3.6458998 2 + 105 1.7035219 1 218 3.6570146 2 + 106 1.7195979 1 219 3.7582430 2 + 107 1.7724073 1 220 3.7789644 2 + 108 1.8469967 1 221 3.8016581 2 + 109 1.8575902 1 222 3.8275325 2 + 110 1.8741475 1 223 4.1300191 2 + 111 1.9033834 1 224 4.2750360 2 + 112 1.9399142 1 225 4.5071716 2 + 113 1.9524128 1 226 4.6684830 2 +------------------------------------------------------------------------ + -1.5107185397219609 -1.5063065199869241 -1.5062261468766678 -0.84236792119908466 -0.80977285393287401 -0.80650849535842639 -0.70687417141549469 -0.65933841417261896 -0.64440119710341548 -0.63936075256211311 -0.63288538547768347 -0.62031478723128064 -0.60397741439768660 -0.49477156088702928 -0.33817389866052627 -1.5062261468767359 -0.80977285393301202 -0.65933841417258265 -0.64440119710345956 -0.63499132278554637 -0.63288538547753781 -0.62031478723123135 -0.49477156088647378 -0.33817389866103870 8.8182980655425545E-003 2.7169597799756497E-002 3.0873186520927114E-002 3.7598257064241677E-002 8.1903148654026384E-002 8.1967036698904552E-002 8.5682666788552145E-002 9.4514202676988318E-002 0.11005917102434261 0.11915152673077395 0.12274339660622759 0.13740214080990609 0.13985283362948328 0.14385660624983593 0.14476693038656741 0.15423031823678149 0.17379559642249609 0.18298224780282688 0.20936134430407807 0.23317835524765146 0.23995049207650790 0.25074564722529957 0.25443239909633836 0.27143119081399358 0.29848791903749561 0.30688271358074720 0.32250075406848044 0.32951881403963451 0.34120391178906040 0.36033500036732635 0.37659087488466286 0.37889430247532574 0.38853695016933643 0.41759581240862514 0.45343759544286266 0.45998253850558124 0.48527130143400732 0.51290005954376960 0.51889265314994792 0.55230366786029783 0.60177316556230032 0.60991850098228617 0.61293139558963683 0.64776813257748778 0.66372154545350459 0.67645990597867356 0.73018318266429294 0.74215993729644159 0.74873664837702292 0.79650746559880858 0.83577290346929700 0.89449212488034380 0.90968957199831924 0.91332247466709060 0.94031779323127040 1.0093882189306091 1.0150073700491045 1.0417416521310714 1.0782050217954517 1.1276430448829997 1.1631103283425146 1.1838387508960759 1.1857141931220407 1.2003058133566578 1.2459867544080445 1.2752635468062214 1.2824633900240787 1.3171684586696253 1.3449761618208849 1.3522191323265431 1.4288341187127678 1.4327314031187033 1.4458780312138362 1.4722001784922061 1.4840690022340886 1.5252261414274615 1.5764560817243032 1.6402877731015144 1.6627484107596935 1.6657049957879035 1.7035219287227721 1.7195978758926824 1.7724073325045970 1.8469967070629898 1.8575901824324577 1.8741475269089045 1.9033833618466320 1.9399141983190091 1.9524127576827706 2.1107712812340158 2.1188140031021847 2.1818251601974841 2.2287058330378815 2.2938489312972168 2.3573377819169314 2.4766907003949141 2.6818501090716413 2.7600375569100657 2.8464390440202827 2.9992084383800854 3.0843002678738038 3.1264821128604643 3.2014257034085309 3.5972411295981557 3.6329902866070527 3.6410390792977370 3.6458997845182659 3.6570145695501322 3.6717982327564704 3.7532705587756565 3.7582430464056347 3.7789643570371134 3.8016581027786156 4.0802356242281341 4.1300190866699475 4.1707094350777227 4.2218936089736321 4.2750359578601094 4.5071716320080402 4.6324367580454684 4.8148721854303371 3.0873186521681514E-002 8.1903148611067497E-002 8.5682666787071232E-002 0.11005917102708734 0.11915152673154157 0.12873425297866595 0.13985283359711137 0.14385660623413624 0.15247175331163343 0.15423031821864602 0.17379559641424080 0.18298224761446955 0.23317835511276885 0.25443239894444808 0.29848791908796640 0.32250075405737350 0.35575889227343011 0.36033500036269994 0.37659087481257286 0.38853695012881506 0.45343759547796231 0.48527130128272139 0.49565969181959396 0.51889265307900889 0.55230366788499607 0.60177316555983829 0.61293139560160348 0.66372154531760419 0.68068264899053177 0.73018318262159088 0.74873664839266751 0.83577290348554167 0.91332247467544991 0.94031779323063058 1.0093882188930865 1.0211158214306360 1.0782050217891519 1.1259758047343773 1.1631103283540341 1.1838387508953208 1.1964953394580711 1.2003058133565354 1.2459867544100225 1.2824633900474560 1.3171684586366144 1.3522191323121111 1.4288341187424849 1.4458780312050563 1.5252261414311548 1.5508935911404922 1.5764560818270559 1.6596051126050679 1.6627484107589436 1.7035219287441383 1.7195978759040729 1.7724073324948535 1.8469967071393281 1.8575901824636398 1.8760975129720534 1.9399141983291985 1.9524127576837416 2.1107712813831321 2.2287058330541254 2.3573377819013137 2.6096479471200333 2.6818501090262226 2.7600375569142002 3.0843002678616096 3.5929528596874505 3.5972411296171130 3.6329902866121500 3.6458997845259158 3.6570145695505922 3.7582430464060668 3.7789643570293392 3.8016581027789469 3.8275325024718705 4.1300190866589848 4.2750359578621691 4.5071716320104347 4.6684830350649662 + @CHECKOUT-I, Total execution time (CPU/WALL): 821.23/ 185.16 seconds. +--executable xvtran finished with status 0 in 185.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306317 + PPPH 49807214 + PPHH 5892574 + PHPH 3088953 + PHHH 730795 + HHHH 22872 + + TOTAL 164848725 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1713.246781972472 a.u. + E2(AA) = -0.283988688730 a.u. + E2(AB) = -1.269676618702 a.u. + E2(TOT) = -1.837653996162 a.u. + Total MP2 energy = -1715.084435968634 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.04487 [ 15 15 37 37]-0.04487 [ 24 15 152 37]-0.03229 +[ 15 24 37 152]-0.03229 [ 15 15 38 37]-0.03064 [ 15 15 37 38]-0.03064 +[ 24 24 153 152]-0.03064 [ 24 24 152 153]-0.03064 [ 20 20 151 151]-0.02548 +[ 24 14 152 33] 0.02537 [ 14 24 33 152] 0.02537 [ 23 15 149 37] 0.02537 +[ 15 23 37 149] 0.02537 [ 23 23 149 149]-0.02497 [ 14 14 33 33]-0.02497 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.7019053977. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 33.69/ 26.60 seconds. +--executable xintprc finished with status 0 in 26.80 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -1.837653996162 a.u. + The total correlation energy is -1.476843401434 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.69838493E-01. + Largest element of DIIS residual : -0.69838493E-01. + The total correlation energy is -1.798114231361 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.65760451E-01. + Largest element of DIIS residual : 0.18071831E-01. + The total correlation energy is -1.666245749298 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.27720359E-01. + Largest element of DIIS residual : -0.12603208E-01. + The total correlation energy is -1.669766246203 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.81882577E-02. + Largest element of DIIS residual : -0.57909335E-02. + The total correlation energy is -1.689348282178 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.30852149E-02. + Largest element of DIIS residual : -0.29070125E-02. + The total correlation energy is -1.690491558200 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.29846198E-02. + Largest element of DIIS residual : -0.22698520E-02. + The total correlation energy is -1.691433936567 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.12250082E-02. + Largest element of DIIS residual : -0.69360532E-03. + The total correlation energy is -1.693320224480 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.72394461E-03. + Largest element of DIIS residual : -0.44400721E-03. + The total correlation energy is -1.692895710437 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.39642344E-03. + Largest element of DIIS residual : 0.29102911E-03. + The total correlation energy is -1.692738502170 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.34222975E-03. + Largest element of DIIS residual : 0.98522798E-04. + The total correlation energy is -1.692973236578 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.92431919E-04. + Largest element of DIIS residual : 0.81826916E-04. + The total correlation energy is -1.692878868666 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.53143291E-04. + Largest element of DIIS residual : 0.34791857E-04. + The total correlation energy is -1.692892833886 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.29620305E-04. + Largest element of DIIS residual : 0.18029795E-04. + The total correlation energy is -1.692918183307 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.18756996E-04. + Largest element of DIIS residual : 0.13501508E-04. + The total correlation energy is -1.692903671868 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.13458734E-04. + Largest element of DIIS residual : 0.11283674E-04. + The total correlation energy is -1.692899454042 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10961783E-04. + Largest element of DIIS residual : -0.70438647E-05. + The total correlation energy is -1.692905397387 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.84937293E-05. + Largest element of DIIS residual : 0.85293745E-05. + The total correlation energy is -1.692896617932 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.32433689E-05. + Largest element of DIIS residual : -0.25564620E-05. + The total correlation energy is -1.692896996923 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.33148994E-05. + Largest element of DIIS residual : -0.21646720E-05. + The total correlation energy is -1.692897279866 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.14512747E-05. + Largest element of DIIS residual : -0.14254335E-05. + The total correlation energy is -1.692895160051 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.12000272E-05. + Largest element of DIIS residual : -0.88055337E-06. + The total correlation energy is -1.692894702878 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.79995557E-06. + Largest element of DIIS residual : -0.59424938E-06. + The total correlation energy is -1.692894851847 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.43079832E-06. + Largest element of DIIS residual : 0.24354956E-06. + The total correlation energy is -1.692894445123 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.29702879E-06. + Largest element of DIIS residual : -0.35320317E-06. + The total correlation energy is -1.692894515735 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.19424775E-06. + Largest element of DIIS residual : -0.68410638E-07. + The total correlation energy is -1.692894577279 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.72402961E-07. + Largest element of DIIS residual : -0.77609240E-07. + The total correlation energy is -1.692894475234 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.96260089E-07. + Largest element of DIIS residual : -0.53276442E-07. + The total correlation energy is -1.692894528010 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.39660885E-07. + Largest element of DIIS residual : 0.33645268E-07. + The total correlation energy is -1.692894555452 a.u. + Convergence information after 29 iterations: + Largest element of residual vector : -0.33102526E-07. + Largest element of DIIS residual : 0.31086562E-07. + The total correlation energy is -1.692894554281 a.u. + Convergence information after 30 iterations: + Largest element of residual vector : -0.29149544E-07. + Largest element of DIIS residual : -0.27051317E-07. + The total correlation energy is -1.692894568342 a.u. + Convergence information after 31 iterations: + Largest element of residual vector : -0.94388102E-08. + Largest element of DIIS residual : 0.87291585E-08. + Amplitude equations converged in 31iterations. + The total correlation energy is -1.692894565615 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 23 149 ]-0.08077 [ 14 33 ]-0.08077 [ 23 148 ] 0.07234 +[ 14 31 ] 0.07234 [ 13 48 ] 0.06384 [ 14 34 ] 0.06371 +[ 23 150 ] 0.06371 [ 13 52 ]-0.05628 [ 13 45 ]-0.05609 +[ 13 28 ] 0.05222 [ 18 149 ]-0.04971 [ 8 33 ]-0.04971 +[ 20 151 ] 0.04895 [ 13 25 ]-0.04814 [ 13 58 ]-0.04712 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 2544 symmetry allowed elements): 0.3062541944. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 24 24 152 152]-0.03289 [ 15 15 37 37]-0.03289 [ 20 20 151 151]-0.02693 +[ 23 23 149 149]-0.02442 [ 14 14 33 33]-0.02442 [ 9 9 151 151]-0.02417 +[ 19 19 151 151]-0.02417 [ 15 15 38 37]-0.02238 [ 15 15 37 38]-0.02238 +[ 24 24 153 152]-0.02238 [ 24 24 152 153]-0.02238 [ 8 8 41 41]-0.02105 +[ 18 18 156 156]-0.02105 [ 12 12 41 41]-0.01964 [ 22 22 156 156]-0.01964 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 11780352 symmetry allowed elements): 0.6927719183. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -1.837653996162 -1715.084435968634 DIIS + 1 -1.476843401434 -1714.723625373906 DIIS + 2 -1.798114231361 -1715.044896203833 DIIS + 3 -1.666245749298 -1714.913027721770 DIIS + 4 -1.669766246203 -1714.916548218675 DIIS + 5 -1.689348282178 -1714.936130254650 DIIS + 6 -1.690491558200 -1714.937273530672 DIIS + 7 -1.691433936567 -1714.938215909039 DIIS + 8 -1.693320224480 -1714.940102196952 DIIS + 9 -1.692895710437 -1714.939677682909 DIIS + 10 -1.692738502170 -1714.939520474642 DIIS + 11 -1.692973236578 -1714.939755209050 DIIS + 12 -1.692878868666 -1714.939660841138 DIIS + 13 -1.692892833886 -1714.939674806358 DIIS + 14 -1.692918183307 -1714.939700155779 DIIS + 15 -1.692903671868 -1714.939685644341 DIIS + 16 -1.692899454042 -1714.939681426514 DIIS + 17 -1.692905397387 -1714.939687369859 DIIS + 18 -1.692896617932 -1714.939678590404 DIIS + 19 -1.692896996923 -1714.939678969395 DIIS + 20 -1.692897279866 -1714.939679252338 DIIS + 21 -1.692895160051 -1714.939677132523 DIIS + 22 -1.692894702878 -1714.939676675350 DIIS + 23 -1.692894851847 -1714.939676824319 DIIS + 24 -1.692894445123 -1714.939676417596 DIIS + 25 -1.692894515735 -1714.939676488207 DIIS + 26 -1.692894577279 -1714.939676549752 DIIS + 27 -1.692894475234 -1714.939676447707 DIIS + 28 -1.692894528010 -1714.939676500482 DIIS + 29 -1.692894555452 -1714.939676527925 DIIS + 30 -1.692894554281 -1714.939676526753 DIIS + 31 -1.692894565615 -1714.939676538087 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1714.939676538087 + E(CCSD + T(CCSD)) = -1715.082581806553 + E(CCSD(T)) = -1715.048459044731 + @CHECKOUT-I, Total execution time (CPU/WALL): 155359.47/ 5119.00 seconds. +--executable xvcc finished with status 0 in 5119.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.46635044E-01. + Largest element of DIIS residual : 0.46635044E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.45668001E-01. + Largest element of DIIS residual : -0.74558522E-02. + Convergence information after 3 iterations: + Largest element of residual vector : -0.51034242E-02. + Largest element of DIIS residual : 0.22192198E-02. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12660227E-02. + Largest element of DIIS residual : -0.14515522E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.66121691E-03. + Largest element of DIIS residual : 0.50708382E-03. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40758015E-03. + Largest element of DIIS residual : 0.36072353E-03. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18678734E-03. + Largest element of DIIS residual : -0.18584190E-03. + Convergence information after 8 iterations: + Largest element of residual vector : -0.96298002E-04. + Largest element of DIIS residual : 0.10172548E-03. + Convergence information after 9 iterations: + Largest element of residual vector : -0.76022057E-04. + Largest element of DIIS residual : 0.50291538E-04. + Convergence information after 10 iterations: + Largest element of residual vector : -0.30430105E-04. + Largest element of DIIS residual : -0.17969021E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22648835E-04. + Largest element of DIIS residual : 0.18369603E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.87953688E-05. + Largest element of DIIS residual : 0.82918043E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.89177862E-05. + Largest element of DIIS residual : 0.43564049E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.31620723E-05. + Largest element of DIIS residual : -0.30942236E-05. + Convergence information after 15 iterations: + Largest element of residual vector : -0.17092918E-05. + Largest element of DIIS residual : 0.15382426E-05. + Convergence information after 16 iterations: + Largest element of residual vector : 0.12932062E-05. + Largest element of DIIS residual : -0.10152183E-05. + Convergence information after 17 iterations: + Largest element of residual vector : 0.74271811E-06. + Largest element of DIIS residual : 0.56750001E-06. + Convergence information after 18 iterations: + Largest element of residual vector : 0.55883331E-06. + Largest element of DIIS residual : 0.40693559E-06. + Convergence information after 19 iterations: + Largest element of residual vector : -0.27699829E-06. + Largest element of DIIS residual : -0.26579557E-06. + Convergence information after 20 iterations: + Largest element of residual vector : 0.26179770E-06. + Largest element of DIIS residual : 0.19045838E-06. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10757156E-06. + Largest element of DIIS residual : -0.95223339E-07. + Convergence information after 22 iterations: + Largest element of residual vector : 0.62257913E-07. + Largest element of DIIS residual : 0.50237296E-07. + Convergence information after 23 iterations: + Largest element of residual vector : 0.36283619E-07. + Largest element of DIIS residual : -0.28124448E-07. + Convergence information after 24 iterations: + Largest element of residual vector : 0.21614965E-07. + Largest element of DIIS residual : 0.17027732E-07. + Convergence information after 25 iterations: + Largest element of residual vector : 0.12304580E-07. + Largest element of DIIS residual : 0.11457917E-07. + Convergence information after 26 iterations: + Largest element of residual vector : 0.82194393E-08. + Largest element of DIIS residual : 0.62367677E-08. + Amplitude equations converged in 26 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 7011.56/ 362.18 seconds. +--executable xlambda finished with status 0 in 362.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1713.246781972472263 0.0000000000D+00 + + + calling reload -9061483275238 -9061483275481 -9061483200549 -9061483141500 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 82.000000000000355 + E(SCF)= -1713.246781972472263 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3603926206 -7111.9778491748 A1 A' (1) + 2 2 -31.9306348742 -868.8767477670 A1 A' (1) + 3 3 -27.4166292070 -746.0444088876 A1 A' (1) + 4 150 -27.4064701073 -745.7679657315 E A'' (2) + 5 4 -27.4064701073 -745.7679657315 E A' (1) + 6 5 -20.6758846725 -562.6194249574 A1 A' (1) + 7 6 -20.6723111028 -562.5221831834 A' (1) + 8 151 -20.6723111028 -562.5221831834 A'' (2) + 9 7 -20.6723107924 -562.5221747370 A' (1) + 10 8 -11.4000028709 -310.2098488817 A' (1) + 11 9 -11.3999992641 -310.2097507352 A' (1) + 12 152 -11.3999992641 -310.2097507352 A'' (2) + 13 10 -11.3999099055 -310.2073191632 A1 A' (1) + 14 11 -4.1228431593 -112.1882659067 A1 A' (1) + 15 12 -2.7117960588 -73.7917222584 A1 A' (1) + 16 153 -2.6999009030 -73.4680386139 E A'' (2) + 17 13 -2.6999009030 -73.4680386139 E A' (1) + 18 14 -1.5107185397 -41.1087413939 A1 A' (1) + 19 15 -1.5063065200 -40.9886842333 A1 A' (1) + 20 154 -1.5062261469 -40.9864971698 E A'' (2) + 21 16 -1.5062261469 -40.9864971698 E A' (1) + 22 17 -0.8423679212 -22.9219964676 A1 A' (1) + 23 155 -0.8097728539 -22.0350395953 E A'' (2) + 24 18 -0.8097728539 -22.0350395953 E A' (1) + 25 19 -0.8065084954 -21.9462118826 A1 A' (1) + 26 20 -0.7068741714 -19.2350240939 A1 A' (1) + 27 21 -0.6593384142 -17.9415103784 E A' (1) + 28 156 -0.6593384142 -17.9415103784 E A'' (2) + 29 157 -0.6444011971 -17.5350480378 E A'' (2) + 30 22 -0.6444011971 -17.5350480378 E A' (1) + 31 23 -0.6393607526 -17.3978905689 A1 A' (1) + 32 158 -0.6349913228 -17.2789923400 A2 A'' (2) + 33 24 -0.6328853855 -17.2216868725 E A' (1) + 34 159 -0.6328853855 -17.2216868725 E A'' (2) + 35 25 -0.6203147872 -16.8796235040 E A' (1) + 36 160 -0.6203147872 -16.8796235040 E A'' (2) + 37 26 -0.6039774144 -16.4350609881 A1 A' (1) + 38 27 -0.4947715609 -13.4634186387 E A' (1) + 39 161 -0.4947715609 -13.4634186387 E A'' (2) + 40 162 -0.3381738987 -9.2021796123 E A'' (2) + 41 28 -0.3381738987 -9.2021796123 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0088182981 0.2399580896 A1 A' (1) + 43 30 0.0271695978 0.7393223426 A1 A' (1) + 44 31 0.0308731865 0.8401021152 E A' (1) + 45 163 0.0308731865 0.8401021152 E A'' (2) + 46 32 0.0375982571 1.0231005881 A1 A' (1) + 47 164 0.0819031486 2.2286979785 E A'' (2) + 48 33 0.0819031487 2.2286979797 E A' (1) + 49 34 0.0819670367 2.2304364618 A1 A' (1) + 50 165 0.0856826668 2.3315438967 E A'' (2) + 51 35 0.0856826668 2.3315438967 E A' (1) + 52 36 0.0945142027 2.5718622058 A1 A' (1) + 53 37 0.1100591710 2.9948622994 E A' (1) + 54 166 0.1100591710 2.9948622995 E A'' (2) + 55 38 0.1191515267 3.2422778766 E A' (1) + 56 167 0.1191515267 3.2422778766 E A'' (2) + 57 39 0.1227433966 3.3400176249 A1 A' (1) + 58 168 0.1287342530 3.5030371145 A2 A'' (2) + 59 40 0.1374021408 3.7389023336 A1 A' (1) + 60 169 0.1398528336 3.8055890746 E A'' (2) + 61 41 0.1398528336 3.8055890755 E A' (1) + 62 170 0.1438566062 3.9145372669 E A'' (2) + 63 42 0.1438566062 3.9145372673 E A' (1) + 64 43 0.1447669304 3.9393084464 A1 A' (1) + 65 171 0.1524717533 4.1489673370 A2 A'' (2) + 66 172 0.1542303182 4.1968203210 E A'' (2) + 67 44 0.1542303182 4.1968203214 E A' (1) + 68 173 0.1737955964 4.7292186073 E A'' (2) + 69 45 0.1737955964 4.7292186075 E A' (1) + 70 174 0.1829822476 4.9792000952 E A'' (2) + 71 46 0.1829822478 4.9792001004 E A' (1) + 72 47 0.2093613443 5.6970118090 A1 A' (1) + 73 175 0.2331783551 6.3451056216 E A'' (2) + 74 48 0.2331783552 6.3451056252 E A' (1) + 75 49 0.2399504921 6.5293848369 A1 A' (1) + 76 50 0.2507456472 6.8231359425 A1 A' (1) + 77 176 0.2544323989 6.9234575571 E A'' (2) + 78 51 0.2544323991 6.9234575612 E A' (1) + 79 52 0.2714311908 7.3860182000 A1 A' (1) + 80 53 0.2984879190 8.1222692052 E A' (1) + 81 177 0.2984879191 8.1222692066 E A'' (2) + 82 54 0.3068827136 8.3507031781 A1 A' (1) + 83 178 0.3225007541 8.7756916654 E A'' (2) + 84 55 0.3225007541 8.7756916657 E A' (1) + 85 56 0.3295188140 8.9666627863 A1 A' (1) + 86 57 0.3412039118 9.2846304613 A1 A' (1) + 87 179 0.3557588923 9.6806916156 A2 A'' (2) + 88 180 0.3603350004 9.8052138473 E A'' (2) + 89 58 0.3603350004 9.8052138474 E A' (1) + 90 181 0.3765908748 10.2475586795 E A'' (2) + 91 59 0.3765908749 10.2475586814 E A' (1) + 92 60 0.3788943025 10.3102381327 A1 A' (1) + 93 182 0.3885369501 10.5726279150 E A'' (2) + 94 61 0.3885369502 10.5726279161 E A' (1) + 95 62 0.4175958124 11.3633597577 A1 A' (1) + 96 63 0.4534375954 12.3386642576 E A' (1) + 97 183 0.4534375955 12.3386642585 E A'' (2) + 98 64 0.4599825385 12.5167612126 A1 A' (1) + 99 184 0.4852713013 13.2049034322 E A'' (2) + 100 65 0.4852713014 13.2049034363 E A' (1) + 101 185 0.4956596918 13.4875859100 A2 A'' (2) + 102 66 0.5129000595 13.9567201661 A1 A' (1) + 103 186 0.5188926531 14.1197869264 E A'' (2) + 104 67 0.5188926531 14.1197869283 E A' (1) + 105 68 0.5523036679 15.0289468594 E A' (1) + 106 187 0.5523036679 15.0289468600 E A'' (2) + 107 188 0.6017731656 16.3750803279 E A'' (2) + 108 69 0.6017731656 16.3750803279 E A' (1) + 109 70 0.6099185010 16.5967261730 A1 A' (1) + 110 71 0.6129313956 16.6787112033 E A' (1) + 111 189 0.6129313956 16.6787112036 E A'' (2) + 112 72 0.6477681326 17.6266670099 A1 A' (1) + 113 190 0.6637215453 18.0607814405 E A'' (2) + 114 73 0.6637215455 18.0607814442 E A' (1) + 115 74 0.6764599060 18.4074098563 A1 A' (1) + 116 191 0.6806826490 18.5223165354 A2 A'' (2) + 117 192 0.7301831826 19.8692945345 E A'' (2) + 118 75 0.7301831827 19.8692945357 E A' (1) + 119 76 0.7421599373 20.1951985979 A1 A' (1) + 120 77 0.7487366484 20.3741600046 E A' (1) + 121 193 0.7487366484 20.3741600050 E A'' (2) + 122 78 0.7965074656 21.6740700274 A1 A' (1) + 123 79 0.8357729035 22.7425369116 E A' (1) + 124 194 0.8357729035 22.7425369121 E A'' (2) + 125 80 0.8944921249 24.3403681584 A1 A' (1) + 126 81 0.9096895720 24.7539117186 A1 A' (1) + 127 82 0.9133224747 24.8527680260 E A' (1) + 128 195 0.9133224747 24.8527680262 E A'' (2) + 129 196 0.9403177932 25.5873479894 E A'' (2) + 130 83 0.9403177932 25.5873479895 E A' (1) + 131 197 1.0093882189 27.4668498237 E A'' (2) + 132 84 1.0093882189 27.4668498248 E A' (1) + 133 85 1.0150073700 27.6197547002 A1 A' (1) + 134 198 1.0211158214 27.7859741128 A2 A'' (2) + 135 86 1.0417416521 28.3472314999 A1 A' (1) + 136 199 1.0782050218 29.3394502317 E A'' (2) + 137 87 1.0782050218 29.3394502319 E A' (1) + 138 200 1.1259758047 30.6393593218 A2 A'' (2) + 139 88 1.1276430449 30.6847272327 A1 A' (1) + 140 89 1.1631103283 31.6498410810 E A' (1) + 141 201 1.1631103284 31.6498410813 E A'' (2) + 142 202 1.1838387509 32.2138901344 E A'' (2) + 143 90 1.1838387509 32.2138901344 E A' (1) + 144 91 1.1857141931 32.2649235119 A1 A' (1) + 145 203 1.1964953395 32.5582934183 A2 A'' (2) + 146 204 1.2003058134 32.6619816845 E A'' (2) + 147 92 1.2003058134 32.6619816845 E A' (1) + 148 93 1.2459867544 33.9050232855 E A' (1) + 149 205 1.2459867544 33.9050232856 E A'' (2) + 150 94 1.2752635468 34.7016853082 A1 A' (1) + 151 95 1.2824633900 34.8976030024 E A' (1) + 152 206 1.2824633900 34.8976030030 E A'' (2) + 153 207 1.3171684586 35.8419759303 E A'' (2) + 154 96 1.3171684587 35.8419759312 E A' (1) + 155 97 1.3449761618 36.5986620032 A1 A' (1) + 156 208 1.3522191323 36.7957532502 E A'' (2) + 157 98 1.3522191323 36.7957532506 E A' (1) + 158 99 1.4288341187 38.8805530193 E A' (1) + 159 209 1.4288341187 38.8805530201 E A'' (2) + 160 100 1.4327314031 38.9866035195 A1 A' (1) + 161 210 1.4458780312 39.3443414568 E A'' (2) + 162 101 1.4458780312 39.3443414570 E A' (1) + 163 102 1.4722001785 40.0606034985 A1 A' (1) + 164 103 1.4840690022 40.3835706118 A1 A' (1) + 165 104 1.5252261414 41.5035133061 E A' (1) + 166 211 1.5252261414 41.5035133062 E A'' (2) + 167 212 1.5508935911 42.2019601211 A2 A'' (2) + 168 105 1.5764560817 42.8975508531 E A' (1) + 169 213 1.5764560818 42.8975508559 E A'' (2) + 170 106 1.6402877731 44.6344994802 A1 A' (1) + 171 214 1.6596051126 45.1601510117 A2 A'' (2) + 172 215 1.6627484108 45.2456845029 E A'' (2) + 173 107 1.6627484108 45.2456845029 E A' (1) + 174 108 1.6657049958 45.3261372717 A1 A' (1) + 175 109 1.7035219287 46.3551883328 E A' (1) + 176 216 1.7035219287 46.3551883334 E A'' (2) + 177 110 1.7195978759 46.7926370947 E A' (1) + 178 217 1.7195978759 46.7926370951 E A'' (2) + 179 218 1.7724073325 48.2296554655 E A'' (2) + 180 111 1.7724073325 48.2296554658 E A' (1) + 181 112 1.8469967071 50.2593355344 E A' (1) + 182 219 1.8469967071 50.2593355365 E A'' (2) + 183 113 1.8575901824 50.5475986542 E A' (1) + 184 220 1.8575901825 50.5475986551 E A'' (2) + 185 114 1.8741475269 50.9981469029 A1 A' (1) + 186 221 1.8760975130 51.0512087213 A2 A'' (2) + 187 115 1.9033833618 51.7936944164 A1 A' (1) + 188 116 1.9399141983 52.7877490136 E A' (1) + 189 222 1.9399141983 52.7877490138 E A'' (2) + 190 117 1.9524127577 53.1278521044 E A' (1) + 191 223 1.9524127577 53.1278521044 E A'' (2) + 192 118 2.1107712812 57.4370066034 E A' (1) + 193 224 2.1107712814 57.4370066074 E A'' (2) + 194 119 2.1188140031 57.6558601917 A1 A' (1) + 195 120 2.1818251602 59.3704809459 A1 A' (1) + 196 121 2.2287058330 60.6461689086 E A' (1) + 197 225 2.2287058331 60.6461689091 E A'' (2) + 198 122 2.2938489313 62.4188027312 A1 A' (1) + 199 226 2.3573377819 64.1464221866 E A'' (2) + 200 123 2.3573377819 64.1464221870 E A' (1) + 201 124 2.4766907004 67.3941802117 A1 A' (1) + 202 227 2.6096479471 71.0121308281 A2 A'' (2) + 203 228 2.6818501090 72.9768515380 E A'' (2) + 204 125 2.6818501091 72.9768515393 E A' (1) + 205 126 2.7600375569 75.1044401595 E A' (1) + 206 229 2.7600375569 75.1044401596 E A'' (2) + 207 127 2.8464390440 77.4555441516 A1 A' (1) + 208 128 2.9992084384 81.6126107133 A1 A' (1) + 209 230 3.0843002679 83.9280771095 E A'' (2) + 210 129 3.0843002679 83.9280771098 E A' (1) + 211 130 3.1264821129 85.0759034663 A1 A' (1) + 212 131 3.2014257034 87.1152222421 A1 A' (1) + 213 231 3.5929528597 97.7692178031 A2 A'' (2) + 214 132 3.5972411296 97.8859075597 E A' (1) + 215 232 3.5972411296 97.8859075603 E A'' (2) + 216 133 3.6329902866 98.8586915773 E A' (1) + 217 233 3.6329902866 98.8586915775 E A'' (2) + 218 134 3.6410390793 99.0777103612 A1 A' (1) + 219 135 3.6458997845 99.2099768745 E A' (1) + 220 234 3.6458997845 99.2099768747 E A'' (2) + 221 136 3.6570145696 99.5124255514 E A' (1) + 222 235 3.6570145696 99.5124255514 E A'' (2) + 223 137 3.6717982328 99.9147094790 A1 A' (1) + 224 138 3.7532705588 102.1316841788 A1 A' (1) + 225 139 3.7582430464 102.2669924461 E A' (1) + 226 236 3.7582430464 102.2669924461 E A'' (2) + 227 237 3.7789643570 102.8308479741 E A'' (2) + 228 140 3.7789643570 102.8308479743 E A' (1) + 229 141 3.8016581028 103.4483761904 E A' (1) + 230 238 3.8016581028 103.4483761904 E A'' (2) + 231 239 3.8275325025 104.1524544007 A2 A'' (2) + 232 142 4.0802356242 111.0288559332 A1 A' (1) + 233 240 4.1300190867 112.3835328164 E A'' (2) + 234 143 4.1300190867 112.3835328167 E A' (1) + 235 144 4.1707094351 113.4907734879 A1 A' (1) + 236 145 4.2218936090 114.8835656678 A1 A' (1) + 237 146 4.2750359579 116.3296424981 E A' (1) + 238 241 4.2750359579 116.3296424982 E A'' (2) + 239 147 4.5071716320 122.6463753282 E A' (1) + 240 242 4.5071716320 122.6463753282 E A'' (2) + 241 148 4.6324367580 126.0550126994 A1 A' (1) + 242 243 4.6684830351 127.0358817635 A2 A'' (2) + 243 149 4.8148721854 131.0193330597 A1 A' (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 13.43/ 3.82 seconds. +--executable xvscf finished with status 0 in 3.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 69345211 AO integrals were read. + 72409404 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 48071370 AO integrals were read. + 49892927 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 94290597 AO integrals were read. + 98083687 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3603926 1 123 1.7195979 1 + 2 -31.9306349 1 124 1.7724073 1 + 3 -27.4166292 1 125 1.8469967 1 + 4 -27.4064701 1 126 1.8575902 1 + 5 -20.6758847 1 127 1.8741475 1 + 6 -20.6723111 1 128 1.9033834 1 + 7 -20.6723108 1 129 1.9399142 1 + 8 -11.4000029 1 130 1.9524128 1 + 9 -11.3999993 1 131 2.1107713 1 + 10 -11.3999099 1 132 2.1188140 1 + 11 -4.1228432 1 133 2.1818252 1 + 12 -2.7117961 1 134 2.2287058 1 + 13 -2.6999009 1 135 2.2938489 1 + 14 -1.5107185 1 136 2.3573378 1 + 15 -1.5063065 1 137 2.4766907 1 + 16 -1.5062261 1 138 2.6818501 1 + 17 -0.8423679 1 139 2.7600376 1 + 18 -0.8097729 1 140 2.8464390 1 + 19 -0.8065085 1 141 2.9992084 1 + 20 -0.7068742 1 142 3.0843003 1 + 21 -0.6593384 1 143 3.1264821 1 + 22 -0.6444012 1 144 3.2014257 1 + 23 -0.6393608 1 145 3.5972411 1 + 24 -0.6328854 1 146 3.6329903 1 + 25 -0.6203148 1 147 3.6410391 1 + 26 -0.6039774 1 148 3.6458998 1 + 27 -0.4947716 1 149 3.6570146 1 + 28 -0.3381739 1 150 3.6717982 1 + 29 -27.4064701 2 151 3.7532706 1 + 30 -20.6723111 2 152 3.7582430 1 + 31 -11.3999993 2 153 3.7789644 1 + 32 -2.6999009 2 154 3.8016581 1 + 33 -1.5062261 2 155 4.0802356 1 + 34 -0.8097729 2 156 4.1300191 1 + 35 -0.6593384 2 157 4.1707094 1 + 36 -0.6444012 2 158 4.2218936 1 + 37 -0.6349913 2 159 4.2750360 1 + 38 -0.6328854 2 160 4.5071716 1 + 39 -0.6203148 2 161 4.6324368 1 + 40 -0.4947716 2 162 4.8148722 1 + 41 -0.3381739 2 163 0.0308732 2 + 42 0.0088183 1 164 0.0819031 2 + 43 0.0271696 1 165 0.0856827 2 + 44 0.0308732 1 166 0.1100592 2 + 45 0.0375983 1 167 0.1191515 2 + 46 0.0819031 1 168 0.1287343 2 + 47 0.0819670 1 169 0.1398528 2 + 48 0.0856827 1 170 0.1438566 2 + 49 0.0945142 1 171 0.1524718 2 + 50 0.1100592 1 172 0.1542303 2 + 51 0.1191515 1 173 0.1737956 2 + 52 0.1227434 1 174 0.1829822 2 + 53 0.1374021 1 175 0.2331784 2 + 54 0.1398528 1 176 0.2544324 2 + 55 0.1438566 1 177 0.2984879 2 + 56 0.1447669 1 178 0.3225008 2 + 57 0.1542303 1 179 0.3557589 2 + 58 0.1737956 1 180 0.3603350 2 + 59 0.1829822 1 181 0.3765909 2 + 60 0.2093613 1 182 0.3885370 2 + 61 0.2331784 1 183 0.4534376 2 + 62 0.2399505 1 184 0.4852713 2 + 63 0.2507456 1 185 0.4956597 2 + 64 0.2544324 1 186 0.5188927 2 + 65 0.2714312 1 187 0.5523037 2 + 66 0.2984879 1 188 0.6017732 2 + 67 0.3068827 1 189 0.6129314 2 + 68 0.3225008 1 190 0.6637215 2 + 69 0.3295188 1 191 0.6806826 2 + 70 0.3412039 1 192 0.7301832 2 + 71 0.3603350 1 193 0.7487366 2 + 72 0.3765909 1 194 0.8357729 2 + 73 0.3788943 1 195 0.9133225 2 + 74 0.3885370 1 196 0.9403178 2 + 75 0.4175958 1 197 1.0093882 2 + 76 0.4534376 1 198 1.0211158 2 + 77 0.4599825 1 199 1.0782050 2 + 78 0.4852713 1 200 1.1259758 2 + 79 0.5129001 1 201 1.1631103 2 + 80 0.5188927 1 202 1.1838388 2 + 81 0.5523037 1 203 1.1964953 2 + 82 0.6017732 1 204 1.2003058 2 + 83 0.6099185 1 205 1.2459868 2 + 84 0.6129314 1 206 1.2824634 2 + 85 0.6477681 1 207 1.3171685 2 + 86 0.6637215 1 208 1.3522191 2 + 87 0.6764599 1 209 1.4288341 2 + 88 0.7301832 1 210 1.4458780 2 + 89 0.7421599 1 211 1.5252261 2 + 90 0.7487366 1 212 1.5508936 2 + 91 0.7965075 1 213 1.5764561 2 + 92 0.8357729 1 214 1.6596051 2 + 93 0.8944921 1 215 1.6627484 2 + 94 0.9096896 1 216 1.7035219 2 + 95 0.9133225 1 217 1.7195979 2 + 96 0.9403178 1 218 1.7724073 2 + 97 1.0093882 1 219 1.8469967 2 + 98 1.0150074 1 220 1.8575902 2 + 99 1.0417417 1 221 1.8760975 2 + 100 1.0782050 1 222 1.9399142 2 + 101 1.1276430 1 223 1.9524128 2 + 102 1.1631103 1 224 2.1107713 2 + 103 1.1838388 1 225 2.2287058 2 + 104 1.1857142 1 226 2.3573378 2 + 105 1.2003058 1 227 2.6096479 2 + 106 1.2459868 1 228 2.6818501 2 + 107 1.2752635 1 229 2.7600376 2 + 108 1.2824634 1 230 3.0843003 2 + 109 1.3171685 1 231 3.5929529 2 + 110 1.3449762 1 232 3.5972411 2 + 111 1.3522191 1 233 3.6329903 2 + 112 1.4288341 1 234 3.6458998 2 + 113 1.4327314 1 235 3.6570146 2 + 114 1.4458780 1 236 3.7582430 2 + 115 1.4722002 1 237 3.7789644 2 + 116 1.4840690 1 238 3.8016581 2 + 117 1.5252261 1 239 3.8275325 2 + 118 1.5764561 1 240 4.1300191 2 + 119 1.6402878 1 241 4.2750360 2 + 120 1.6627484 1 242 4.5071716 2 + 121 1.6657050 1 243 4.6684830 2 + 122 1.7035219 1 +------------------------------------------------------------------------ + -261.36039262064082 -31.930634874189316 -27.416629207011550 -27.406470107341242 -20.675884672493641 -20.672311102839132 -20.672310792440069 -11.400002870921115 -11.399999264103771 -11.399909905470913 -4.1228431593322661 -2.7117960587910397 -2.6999009030118533 -1.5107185397219609 -1.5063065199869241 -1.5062261468766678 -0.84236792119908466 -0.80977285393287401 -0.80650849535842639 -0.70687417141549469 -0.65933841417261896 -0.64440119710341548 -0.63936075256211311 -0.63288538547768347 -0.62031478723128064 -0.60397741439768660 -0.49477156088702928 -0.33817389866052627 -27.406470107341264 -20.672311102838478 -11.399999264103634 -2.6999009030120895 -1.5062261468767359 -0.80977285393301202 -0.65933841417258265 -0.64440119710345956 -0.63499132278554637 -0.63288538547753781 -0.62031478723123135 -0.49477156088647378 -0.33817389866103870 8.8182980655425545E-003 2.7169597799756497E-002 3.0873186520927114E-002 3.7598257064241677E-002 8.1903148654026384E-002 8.1967036698904552E-002 8.5682666788552145E-002 9.4514202676988318E-002 0.11005917102434261 0.11915152673077395 0.12274339660622759 0.13740214080990609 0.13985283362948328 0.14385660624983593 0.14476693038656741 0.15423031823678149 0.17379559642249609 0.18298224780282688 0.20936134430407807 0.23317835524765146 0.23995049207650790 0.25074564722529957 0.25443239909633836 0.27143119081399358 0.29848791903749561 0.30688271358074720 0.32250075406848044 0.32951881403963451 0.34120391178906040 0.36033500036732635 0.37659087488466286 0.37889430247532574 0.38853695016933643 0.41759581240862514 0.45343759544286266 0.45998253850558124 0.48527130143400732 0.51290005954376960 0.51889265314994792 0.55230366786029783 0.60177316556230032 0.60991850098228617 0.61293139558963683 0.64776813257748778 0.66372154545350459 0.67645990597867356 0.73018318266429294 0.74215993729644159 0.74873664837702292 0.79650746559880858 0.83577290346929700 0.89449212488034380 0.90968957199831924 0.91332247466709060 0.94031779323127040 1.0093882189306091 1.0150073700491045 1.0417416521310714 1.0782050217954517 1.1276430448829997 1.1631103283425146 1.1838387508960759 1.1857141931220407 1.2003058133566578 1.2459867544080445 1.2752635468062214 1.2824633900240787 1.3171684586696253 1.3449761618208849 1.3522191323265431 1.4288341187127678 1.4327314031187033 1.4458780312138362 1.4722001784922061 1.4840690022340886 1.5252261414274615 1.5764560817243032 1.6402877731015144 1.6627484107596935 1.6657049957879035 1.7035219287227721 1.7195978758926824 1.7724073325045970 1.8469967070629898 1.8575901824324577 1.8741475269089045 1.9033833618466320 1.9399141983190091 1.9524127576827706 2.1107712812340158 2.1188140031021847 2.1818251601974841 2.2287058330378815 2.2938489312972168 2.3573377819169314 2.4766907003949141 2.6818501090716413 2.7600375569100657 2.8464390440202827 2.9992084383800854 3.0843002678738038 3.1264821128604643 3.2014257034085309 3.5972411295981557 3.6329902866070527 3.6410390792977370 3.6458997845182659 3.6570145695501322 3.6717982327564704 3.7532705587756565 3.7582430464056347 3.7789643570371134 3.8016581027786156 4.0802356242281341 4.1300190866699475 4.1707094350777227 4.2218936089736321 4.2750359578601094 4.5071716320080402 4.6324367580454684 4.8148721854303371 3.0873186521681514E-002 8.1903148611067497E-002 8.5682666787071232E-002 0.11005917102708734 0.11915152673154157 0.12873425297866595 0.13985283359711137 0.14385660623413624 0.15247175331163343 0.15423031821864602 0.17379559641424080 0.18298224761446955 0.23317835511276885 0.25443239894444808 0.29848791908796640 0.32250075405737350 0.35575889227343011 0.36033500036269994 0.37659087481257286 0.38853695012881506 0.45343759547796231 0.48527130128272139 0.49565969181959396 0.51889265307900889 0.55230366788499607 0.60177316555983829 0.61293139560160348 0.66372154531760419 0.68068264899053177 0.73018318262159088 0.74873664839266751 0.83577290348554167 0.91332247467544991 0.94031779323063058 1.0093882188930865 1.0211158214306360 1.0782050217891519 1.1259758047343773 1.1631103283540341 1.1838387508953208 1.1964953394580711 1.2003058133565354 1.2459867544100225 1.2824633900474560 1.3171684586366144 1.3522191323121111 1.4288341187424849 1.4458780312050563 1.5252261414311548 1.5508935911404922 1.5764560818270559 1.6596051126050679 1.6627484107589436 1.7035219287441383 1.7195978759040729 1.7724073324948535 1.8469967071393281 1.8575901824636398 1.8760975129720534 1.9399141983291985 1.9524127576837416 2.1107712813831321 2.2287058330541254 2.3573377819013137 2.6096479471200333 2.6818501090262226 2.7600375569142002 3.0843002678616096 3.5929528596874505 3.5972411296171130 3.6329902866121500 3.6458997845259158 3.6570145695505922 3.7582430464060668 3.7789643570293392 3.8016581027789469 3.8275325024718705 4.1300190866589848 4.2750359578621691 4.5071716320104347 4.6684830350649662 + @CHECKOUT-I, Total execution time (CPU/WALL): 1049.38/ 223.93 seconds. +--executable xvtran finished with status 0 in 224.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 105306317 + PPPH 85170198 + PPHH 17238073 + PHPH 8882855 + PHHH 3599827 + HHHH 188748 + + TOTAL 220386018 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.64/ 28.37 seconds. +--executable xintprc finished with status 0 in 28.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.86/ 6.91 seconds. +--executable xfillfc finished with status 0 in 6.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00100 2.00100 2.00066 2.00007 2.00001 2.00001 2.00001 2.00001 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 1.98238 1.98226 1.98226 1.98217 1.96269 1.96269 1.96268 + 1.96153 1.95083 1.93942 1.93942 1.93850 1.93850 1.93641 1.93567 + 1.93567 1.93120 1.93008 1.93008 1.91434 1.90360 1.90360 1.87213 + 1.87213 0.12289 0.12289 0.10320 0.10320 0.08834 0.07976 0.07006 + 0.06816 0.06816 0.02816 0.02659 0.02659 0.02424 0.02383 0.02383 + 0.02145 0.01812 0.01812 0.01314 0.01300 0.01300 0.01255 0.01240 + 0.01048 0.01007 0.01007 0.00936 0.00936 0.00903 0.00903 0.00894 + 0.00875 0.00875 0.00841 0.00834 0.00834 0.00767 0.00767 0.00764 + 0.00762 0.00706 0.00676 0.00671 0.00671 0.00662 0.00662 0.00620 + 0.00620 0.00571 0.00571 0.00522 0.00517 0.00517 0.00479 0.00431 + 0.00431 0.00404 0.00375 0.00375 0.00328 0.00328 0.00322 0.00298 + 0.00298 0.00290 0.00269 0.00259 0.00259 0.00243 0.00232 0.00232 + 0.00211 0.00210 0.00210 0.00207 0.00207 0.00172 0.00158 0.00147 + 0.00147 0.00143 0.00141 0.00141 0.00127 0.00127 0.00123 0.00122 + 0.00116 0.00116 0.00103 0.00101 0.00101 0.00093 0.00093 0.00086 + 0.00086 0.00075 0.00075 0.00071 0.00066 0.00066 0.00063 0.00063 + 0.00058 0.00056 0.00056 0.00054 0.00054 0.00053 0.00051 0.00050 + 0.00046 0.00046 0.00044 0.00044 0.00044 0.00043 0.00042 0.00042 + 0.00042 0.00041 0.00041 0.00041 0.00038 0.00038 0.00037 0.00035 + 0.00035 0.00034 0.00032 0.00032 0.00030 0.00028 0.00028 0.00026 + 0.00025 0.00023 0.00023 0.00022 0.00020 0.00020 0.00020 0.00020 + 0.00019 0.00018 0.00018 0.00015 0.00015 0.00013 0.00013 0.00012 + 0.00011 0.00011 0.00011 0.00009 0.00009 0.00007 0.00007 0.00007 + 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 + 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 -.00000 -.00000 + Trace of density matrix : 82.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1201.36/ 149.47 seconds. +--executable xdens finished with status 0 in 149.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 55.44/ 45.13 seconds. +--executable xanti finished with status 0 in 45.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 977.54/ 33.01 seconds. +--executable xbcktrn finished with status 0 in 33.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 x 0.3258860824 + FE#1 y -0.0000000001 + C #2 x 1.3762978149 + C #2 y 0.0000000000 + C #3 x 0.1783879266 + C #3 y 1.4946275553 + C #3 z -2.5887708641 + C #4 x 0.0891939633 + C #4 y -1.4946275553 + O #5 x -1.7212516279 + O #5 y -0.0000000000 + O #6 x -0.1656761062 + O #6 y -1.7227998800 + O #6 z 2.9839769234 + O #7 x -0.0828380531 + O #7 y 1.7227998801 + + + FE#1 0.3258860824 -0.0000000001 0.0000000000 + C #2 1.3762978149 0.0000000000 0.0000000000 + C #3 1 0.0891939633 0.7473137776 -1.2943854320 + C #3 2 0.0891939633 0.7473137776 1.2943854320 + C #4 0.0891939633 -1.4946275553 0.0000000000 + O #5 -1.7212516279 -0.0000000000 0.0000000000 + O #6 1 -0.0828380531 -0.8613999400 1.4919884617 + O #6 2 -0.0828380531 -0.8613999400 -1.4919884617 + O #7 -0.0828380531 1.7227998801 0.0000000000 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 x -38.3772763579 + FE#1 y 0.0000000066 + C #2 x -0.1150612770 + C #2 y 0.0000000002 + C #3 x -11.4728892247 + C #3 y -1.1327415974 + C #3 z 1.9619659998 + C #4 x -5.7364446141 + C #4 y 1.1327415925 + O #5 x 58.3970456939 + O #5 y 0.0000000003 + O #6 x -1.7969161467 + O #6 y 55.3167798001 + O #6 z -95.8114731234 + O #7 x -0.8984580735 + O #7 y -55.3167798023 + + + FE#1 -38.3772763579 0.0000000066 0.0000000000 + C #2 -0.1150612770 0.0000000002 0.0000000000 + C #3 1 -5.7364446123 -0.5663707987 0.9809829999 + C #3 2 -5.7364446123 -0.5663707987 -0.9809829999 + C #4 -5.7364446141 1.1327415925 0.0000000000 + O #5 58.3970456939 0.0000000003 0.0000000000 + O #6 1 -0.8984580734 27.6583899001 -47.9057365617 + O #6 2 -0.8984580734 27.6583899001 47.9057365617 + O #7 -0.8984580735 -55.3167798023 0.0000000000 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 x -0.1300033209 + FE#1 y -0.0000000003 + C #2 x 1.0418115186 + C #2 y 0.0000000001 + C #3 x 0.0152359645 + C #3 y 1.0022243788 + C #3 z -1.7359035449 + C #4 x 0.0076179823 + C #4 y -1.0022243787 + O #5 x -0.8129965554 + O #5 y -0.0000000000 + O #6 x -0.0811103927 + O #6 y -0.8028126173 + O #6 z 1.3905122421 + O #7 x -0.0405551964 + O #7 y 0.8028126174 + + + FE#1 -0.1300033209 -0.0000000003 0.0000000000 + C #2 1.0418115186 0.0000000001 0.0000000000 + C #3 1 0.0076179823 0.5011121894 -0.8679517724 + C #3 2 0.0076179823 0.5011121894 0.8679517724 + C #4 0.0076179823 -1.0022243787 0.0000000000 + O #5 -0.8129965554 -0.0000000000 0.0000000000 + O #6 1 -0.0405551964 -0.4014063087 0.6952561210 + O #6 2 -0.0405551964 -0.4014063087 -0.6952561210 + O #7 -0.0405551964 0.8028126174 0.0000000000 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + x -2.01054204 -5.11028902 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.55 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 x 18.6911395702 + FE#1 y -0.0000000062 + C #2 x 6.5706972597 + C #2 y -0.0000000003 + C #3 x 5.5053123877 + C #3 y 5.9576820651 + C #3 z -10.3190080332 + C #4 x 2.7526561955 + C #4 y -5.9576820603 + O #5 x -34.1487151811 + O #5 y -0.0000000002 + O #6 x 0.4192731787 + O #6 y -32.1413478335 + O #6 z 55.6704474699 + O #7 x 0.2096365895 + O #7 y 32.1413478355 + + + FE#1 18.6911395702 -0.0000000062 0.0000000000 + C #2 6.5706972597 -0.0000000003 0.0000000000 + C #3 1 2.7526561938 2.9788410325 -5.1595040166 + C #3 2 2.7526561938 2.9788410325 5.1595040166 + C #4 2.7526561955 -5.9576820603 0.0000000000 + O #5 -34.1487151811 -0.0000000002 0.0000000000 + O #6 1 0.2096365893 -16.0706739167 27.8352237349 + O #6 2 0.2096365893 -16.0706739167 -27.8352237349 + O #7 0.2096365895 32.1413478355 0.0000000000 + + + Evaluation of 2e integral derivatives required 2101.95 seconds. + + Molecular gradient + ------------------ + + FE#1 x 0.0038461816 + FE#1 y 0.0000000000 + C #2 x 0.0108677578 + C #2 y -0.0000000000 + C #3 x -0.0067074352 + C #3 y 0.0040670013 + C #3 z -0.0070442528 + C #4 x -0.0033537176 + C #4 y -0.0040670013 + O #5 x -0.0078766089 + O #5 y 0.0000000000 + O #6 x 0.0021492149 + O #6 y -0.0029522582 + O #6 z 0.0051134613 + O #7 x 0.0010746074 + O #7 y 0.0029522582 + + + FE#1 0.0038461816 0.0000000000 0.0000000000 + C #2 0.0108677578 -0.0000000000 0.0000000000 + C #3 1 -0.0033537176 0.0020335006 -0.0035221264 + C #3 2 -0.0033537176 0.0020335006 0.0035221264 + C #4 -0.0033537176 -0.0040670013 0.0000000000 + O #5 -0.0078766089 0.0000000000 0.0000000000 + O #6 1 0.0010746074 -0.0014761291 0.0025567306 + O #6 2 0.0010746074 -0.0014761291 -0.0025567306 + O #7 0.0010746074 0.0029522582 0.0000000000 + + + Molecular gradient norm 0.196E-01 + + Total dipole moment + ------------------- + + au Debye + + x -0.55817324 -1.41873510 + y -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 2105.48/ 182.81 seconds. +--executable xvdint finished with status 0 in 182.99 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.003846181621333 0.000000000000059 0.000000000000000 + 0.010867757801051 -0.000000000000060 0.000000000000000 + -0.003353717614099 0.002033500635754 -0.003522126418457 + -0.003353717614099 0.002033500635754 0.003522126418457 + -0.003353717614119 -0.004067001271184 0.000000000000000 + -0.007876608863794 0.000000000000009 0.000000000000000 + 0.001074607427743 -0.001476129124261 0.002556730641659 + 0.001074607427743 -0.001476129124261 -0.002556730641659 + 0.001074607427812 0.002952258247942 0.000000000000000 + + @CONVQ-W, Nominally equivalent internal coordinate gradients vary by at least .28070E-02. + Problem with gradients equivalent to parameter [ 3]. + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.335069992577532 0.010867757801099 + [rFeCE] 3.491689214762757 0.004177057892563 + [aCAxC] 1.604299429337856 0.008420917132093 + [rFeCE] 3.491689214762757 0.004177057892563 + [aCAxC] 1.604299429337856 0.008420917132093 + [dC ] 2.094395102393196 -0.000000000000000 + [rFeCE] 3.491689214762757 0.004177057892563 + [aCAxC] 1.604299429337856 0.008420917132093 + [dnC ] -2.094395102393196 -0.000000000000205 + [rFeOA] 5.526120325518767 -0.007876608863747 + [aCAxC] 1.604299429337856 0.008420917132093 + [d0 ] 0.000000000000000 0.000000000000023 + [rFeOE] 5.677982029543978 -0.002955390916633 + [aCAxO] 1.573723273681420 -0.006052511569699 + [d0 ] 0.000000000000000 0.000000000000023 + [rFeOE] 5.677982029543978 -0.002955390916633 + [aCAxO] 1.573723273681420 -0.006052511569699 + [d0 ] 0.000000000000000 0.000000000000023 + [rFeOE] 5.677982029543978 -0.002955390916633 + [aCAxO] 1.573723273681420 -0.006052511569699 + [d0 ] -0.000000000000000 0.000000000000023 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 6 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE aCAxC rFeOA rFeOE + rFeCA 1.233140 0.277595 0.095993 -0.201771 -0.245964 + rFeCE 0.277595 1.460236 -0.192046 -0.234800 -0.397794 + aCAxC 0.095993 -0.192046 0.964402 -0.060798 0.182965 + rFeOA -0.201771 -0.234800 -0.060798 1.117694 0.152547 + rFeOE -0.245964 -0.397794 0.182965 0.152547 1.289517 + aCAxO -0.052634 0.175096 -0.520736 -0.022607 -0.214351 + + aCAxO + rFeCA -0.052634 + rFeCE 0.175096 + aCAxC -0.520736 + rFeOA -0.022607 + rFeOE -0.214351 + aCAxO 0.583179 + The eigenvectors of the Hessian matrix: + 1 2 3 4 5 + rFeCA 0.016812 0.586776 0.183242 0.444269 0.546947 + rFeCE -0.003818 -0.205511 0.570272 -0.469023 -0.005179 + aCAxC 0.556957 -0.486706 0.093730 -0.001535 0.624845 + rFeOA 0.049792 -0.128341 0.703591 0.533135 -0.352048 + rFeOE 0.065185 0.530188 0.345612 -0.546266 0.103319 + aCAxO 0.826301 0.281078 -0.133932 0.000795 -0.419258 + + 6 + rFeCA 0.353987 + rFeCE 0.642285 + aCAxC -0.231723 + rFeOA -0.278996 + rFeOE -0.534904 + aCAxO 0.210965 + The eigenvalues of the Hessian matrix: + 0.21203 0.85297 0.94597 0.99996 1.46393 2.17331 + Gradients along Hessian eigenvectors: + 0.00015 -0.00796 0.00179 -0.00000 0.02307 0.00732 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01119. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0108677578 -0.0024840673 1.7648430282 1.7623589608 + rFeCE 0.0041770579 -0.0015502679 1.8477223509 1.8461720830 + aCAxC 0.0084209171 -0.4059513136 91.9195863763 91.5136350627 + rFeOA -0.0078766089 0.0020774760 2.9242969266 2.9263744026 + rFeOE -0.0029553909 0.0013497769 3.0046586792 3.0060084560 + aCAxO -0.0060525116 0.2712142246 90.1677017035 90.4389159280 +-------------------------------------------------------------------------- + Minimum force: 0.002955391 / RMS force: 0.007232750 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0303094682 0.0394594758 0.0394594758 + Rotational constants (in MHz): + 908.6551258048 1182.9654908106 1182.9654908106 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 -0.73258352 0.00000000 -0.00000000 + C 6 2.59779227 0.00000000 -0.00000000 + C 6 -0.82473856 1.74377115 -3.02030022 + C 6 -0.82473856 -3.48754229 0.00000000 + C 6 -0.82473856 1.74377115 3.02030022 + O 8 4.79746267 0.00000000 -0.00000000 + O 8 -0.77609897 2.84018303 -4.91934131 + O 8 -0.77609897 -5.68036606 0.00000000 + O 8 -0.77609897 2.84018303 4.91934131 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.76236 0.00000 + C [ 3] 1.84617 2.58576 0.00000 + C [ 4] 1.84617 2.58576 3.19655 0.00000 + C [ 5] 1.84617 2.58576 3.19655 3.19655 0.00000 + O [ 6] 2.92637 1.16402 3.50106 3.50106 3.50106 + O [ 7] 3.00601 3.49616 1.16068 4.24143 4.24143 + O [ 8] 3.00601 3.49616 4.24143 1.16068 4.24143 + O [ 9] 3.00601 3.49616 4.24143 4.24143 1.16068 + + O O O O + [ 6] [ 7] [ 8] [ 9] + O [ 6] 0.00000 + O [ 7] 4.21124 0.00000 + O [ 8] 4.21124 5.20641 0.00000 + O [ 9] 4.21124 5.20641 5.20641 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0303094682 0.0394594758 0.0394594758 + Rotational constants (in MHz): + 908.6551258048 1182.9654908106 1182.9654908106 + ECPDATA file not present. Using default ECPDATA. + There are 17 frozen-core orbitals. + There are 243 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 0.03 seconds. +--executable xjoda finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO4 (C2v), S0 + 7 1 Z 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 -0.732583517907126 0.000000000000000 -0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 579.0377965665 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.59/ 0.10 SECONDS. + @TWOEL-I, 69344099 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 94287644 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 48070034 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 211701777. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1328.09/ 59.17 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1329.47/ 59.34 seconds. +--executable xvmol finished with status 0 in 59.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.56/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 243 functions in the AO basis. + + There are 2 irreducible representations. + + Irrep # of functions + 1 149 + 2 94 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: C3v + Computational point group: C s + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 28 13 + Beta population by irrep: 28 13 + + + Memory information: 2585258 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 19 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1713.221879372584681 0.0000000000D+00 + current occupation vector + 28 13 + 28 13 + 1 -1713.244394043926604 0.4337012155D-01 + current occupation vector + 28 13 + 28 13 + 2 -1713.244556720025685 0.7205557410D-02 + current occupation vector + 28 13 + 28 13 + 3 -1713.244563274191023 0.1430777384D-01 + current occupation vector + 28 13 + 28 13 + 4 -1713.244599129644939 0.1291164170D-01 + current occupation vector + 28 13 + 28 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13 + 499 -1713.244605334508833 0.8778484606D-09 + current occupation vector + 28 13 + 28 13 + + SCF has not converged!!! + + 500 -1713.244605334523385 0.5263178782D-09 + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 37 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 23 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3618983910 -7112.0188232689 A1 A' (1) + 2 2 -31.9322423295 -868.9204888497 A1 A' (1) + 3 3 -27.4181461836 -746.0856879196 A1 A' (1) + 4 150 -27.4081092908 -745.8125701813 E A'' (2) + 5 4 -27.4081092908 -745.8125701813 E A' (1) + 6 5 -20.6754292811 -562.6070331263 A1 A' (1) + 7 6 -20.6725883267 -562.5297268283 A' (1) + 8 151 -20.6725883267 -562.5297268283 A'' (2) + 9 7 -20.6725880018 -562.5297179877 A' (1) + 10 8 -11.4013284731 -310.2459203499 A1 A' (1) + 11 9 -11.4008507973 -310.2329221314 A' (1) + 12 10 -11.4008472999 -310.2328269624 A' (1) + 13 152 -11.4008472999 -310.2328269624 A'' (2) + 14 11 -4.1243544556 -112.2293903688 A1 A' (1) + 15 12 -2.7133302578 -73.8334699364 A1 A' (1) + 16 13 -2.7014169011 -73.5092910183 E A' (1) + 17 153 -2.7014169011 -73.5092910183 E A'' (2) + 18 14 -1.5073794748 -41.0178808186 A1 A' (1) + 19 15 -1.5054252988 -40.9647049849 E A' (1) + 20 154 -1.5054252988 -40.9647049848 E A'' (2) + 21 16 -1.5053516140 -40.9626999199 A1 A' (1) + 22 17 -0.8435649963 -22.9545705360 A1 A' (1) + 23 18 -0.8100614279 -22.0428920917 E A' (1) + 24 155 -0.8100614279 -22.0428920917 E A'' (2) + 25 19 -0.8061446156 -21.9363102116 A1 A' (1) + 26 20 -0.7073051563 -19.2467517897 A1 A' (1) + 27 21 -0.6590297952 -17.9331124297 E A' (1) + 28 156 -0.6590297952 -17.9331124297 E A'' (2) + 29 157 -0.6442072075 -17.5297693112 E A'' (2) + 30 22 -0.6442072075 -17.5297693111 E A' (1) + 31 23 -0.6394252767 -17.3996463599 A1 A' (1) + 32 158 -0.6346283267 -17.2691147143 A2 A'' (2) + 33 24 -0.6332455404 -17.2314871865 E A' (1) + 34 159 -0.6332455404 -17.2314871865 E A'' (2) + 35 25 -0.6188502568 -16.8397716059 E A' (1) + 36 160 -0.6188502568 -16.8397716059 E A'' (2) + 37 26 -0.6029823086 -16.4079827830 A1 A' (1) + 38 161 -0.4958147708 -13.4918058235 E A'' (2) + 39 27 -0.4958147708 -13.4918058235 E A' (1) + 40 162 -0.3393708926 -9.2347514722 E A'' (2) + 41 28 -0.3393708926 -9.2347514722 E A' (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 42 29 0.0086522857 0.2354406644 A1 A' (1) + 43 30 0.0269500516 0.7333481857 A1 A' (1) + 44 31 0.0308101421 0.8383865903 E A' (1) + 45 163 0.0308101421 0.8383865904 E A'' (2) + 46 32 0.0373423741 1.0161376598 A1 A' (1) + 47 164 0.0817501486 2.2245346355 E A'' (2) + 48 33 0.0817501486 2.2245346358 E A' (1) + 49 34 0.0818609403 2.2275494332 A1 A' (1) + 50 165 0.0859602589 2.3390975632 E A'' (2) + 51 35 0.0859602589 2.3390975633 E A' (1) + 52 36 0.0939039537 2.5552564878 A1 A' (1) + 53 37 0.1098205556 2.9883692444 E A' (1) + 54 166 0.1098205556 2.9883692445 E A'' (2) + 55 167 0.1176375499 3.2010804738 E A'' (2) + 56 38 0.1176375499 3.2010804739 E A' (1) + 57 39 0.1224868557 3.3330367918 A1 A' (1) + 58 168 0.1277230072 3.4755197167 A2 A'' (2) + 59 40 0.1374704338 3.7407606798 A1 A' (1) + 60 169 0.1406748081 3.8279561384 E A'' (2) + 61 41 0.1406748081 3.8279561385 E A' (1) + 62 170 0.1434298930 3.9029258088 E A'' (2) + 63 42 0.1434298930 3.9029258095 E A' (1) + 64 43 0.1447368381 3.9384895927 A1 A' (1) + 65 171 0.1525500432 4.1510977122 A2 A'' (2) + 66 172 0.1547505003 4.2109751960 E A'' (2) + 67 44 0.1547505003 4.2109751962 E A' (1) + 68 173 0.1732851948 4.7153298745 E A'' (2) + 69 45 0.1732851949 4.7153298746 E A' (1) + 70 174 0.1822226222 4.9585296375 E A'' (2) + 71 46 0.1822226223 4.9585296409 E A' (1) + 72 47 0.2092992710 5.6953227086 A1 A' (1) + 73 175 0.2320995739 6.3157504934 E A'' (2) + 74 48 0.2320995740 6.3157504947 E A' (1) + 75 49 0.2374866975 6.4623415770 A1 A' (1) + 76 50 0.2519221468 6.8551501230 A1 A' (1) + 77 176 0.2543028494 6.9199323347 E A'' (2) + 78 51 0.2543028495 6.9199323382 E A' (1) + 79 52 0.2715662481 7.3896932968 A1 A' (1) + 80 177 0.3005811997 8.1792302679 E A'' (2) + 81 53 0.3005811997 8.1792302686 E A' (1) + 82 54 0.3053107192 8.3079270365 A1 A' (1) + 83 55 0.3218727578 8.7586030193 E A' (1) + 84 178 0.3218727578 8.7586030194 E A'' (2) + 85 56 0.3286023728 8.9417251519 A1 A' (1) + 86 57 0.3414305786 9.2907983787 A1 A' (1) + 87 179 0.3565959717 9.7034697042 A2 A'' (2) + 88 180 0.3602220589 9.8021405541 E A'' (2) + 89 58 0.3602220589 9.8021405543 E A' (1) + 90 181 0.3794479268 10.3253030158 E A'' (2) + 91 59 0.3794479268 10.3253030162 E A' (1) + 92 60 0.3797915237 10.3346527635 A1 A' (1) + 93 182 0.3857806920 10.4976263178 E A'' (2) + 94 61 0.3857806920 10.4976263188 E A' (1) + 95 62 0.4174483022 11.3593458001 A1 A' (1) + 96 183 0.4532051107 12.3323380256 E A'' (2) + 97 63 0.4532051108 12.3323380294 E A' (1) + 98 64 0.4604305177 12.5289513466 A1 A' (1) + 99 184 0.4883186511 13.2878260374 E A'' (2) + 100 65 0.4883186512 13.2878260402 E A' (1) + 101 185 0.4951444903 13.4735665630 A2 A'' (2) + 102 186 0.5129254161 13.9574101521 E A'' (2) + 103 66 0.5129254162 13.9574101568 E A' (1) + 104 67 0.5130803709 13.9616266887 A1 A' (1) + 105 68 0.5524490984 15.0329042249 E A' (1) + 106 187 0.5524490984 15.0329042253 E A'' (2) + 107 188 0.6017306157 16.3739224864 E A'' (2) + 108 69 0.6017306157 16.3739224865 E A' (1) + 109 70 0.6090262817 16.5724476529 A1 A' (1) + 110 71 0.6127243247 16.6730765181 E A' (1) + 111 189 0.6127243248 16.6730765197 E A'' (2) + 112 72 0.6474951077 17.6192376241 A1 A' (1) + 113 190 0.6675549438 18.1650935155 E A'' (2) + 114 73 0.6675549439 18.1650935189 E A' (1) + 115 74 0.6745023754 18.3541427421 A1 A' (1) + 116 191 0.6800258997 18.5044454792 A2 A'' (2) + 117 192 0.7290890965 19.8395229384 E A'' (2) + 118 75 0.7290890965 19.8395229387 E A' (1) + 119 76 0.7407074697 20.1556749464 A1 A' (1) + 120 193 0.7476296718 20.3440376401 E A'' (2) + 121 77 0.7476296718 20.3440376404 E A' (1) + 122 78 0.7993010011 21.7500859916 A1 A' (1) + 123 79 0.8356447046 22.7390484428 E A' (1) + 124 194 0.8356447048 22.7390484487 E A'' (2) + 125 80 0.8930359706 24.3007441847 A1 A' (1) + 126 81 0.9060659325 24.6553074753 A1 A' (1) + 127 82 0.9143453696 24.8806024122 E A' (1) + 128 195 0.9143453696 24.8806024124 E A'' (2) + 129 196 0.9380026968 25.5243510129 E A'' (2) + 130 83 0.9380026968 25.5243510129 E A' (1) + 131 197 1.0089645874 27.4553222239 E A'' (2) + 132 84 1.0089645874 27.4553222253 E A' (1) + 133 85 1.0168693063 27.6704205625 A1 A' (1) + 134 198 1.0223324342 27.8190798293 A2 A'' (2) + 135 86 1.0444541831 28.4210432203 A1 A' (1) + 136 87 1.0771091012 29.3096287152 E A' (1) + 137 199 1.0771091012 29.3096287167 E A'' (2) + 138 200 1.1252905551 30.6207127324 A2 A'' (2) + 139 88 1.1308922780 30.7731433594 A1 A' (1) + 140 201 1.1623715928 31.6297390654 E A'' (2) + 141 89 1.1623715928 31.6297390663 E A' (1) + 142 90 1.1847335501 32.2382388579 E A' (1) + 143 202 1.1847335501 32.2382388579 E A'' (2) + 144 91 1.1860289958 32.2734897274 A1 A' (1) + 145 203 1.1956705160 32.5358488310 A2 A'' (2) + 146 92 1.2022757188 32.7155855376 E A' (1) + 147 204 1.2022757190 32.7155855410 E A'' (2) + 148 205 1.2492306633 33.9932945349 E A'' (2) + 149 93 1.2492306633 33.9932945349 E A' (1) + 150 94 1.2694413392 34.5432549843 A1 A' (1) + 151 95 1.2832264042 34.9183656742 E A' (1) + 152 206 1.2832264042 34.9183656745 E A'' (2) + 153 207 1.3175033321 35.8510883001 E A'' (2) + 154 96 1.3175033321 35.8510883012 E A' (1) + 155 97 1.3465305770 36.6409597892 A1 A' (1) + 156 208 1.3472853618 36.6614985297 E A'' (2) + 157 98 1.3472853619 36.6614985311 E A' (1) + 158 99 1.4237200325 38.7413916582 A1 A' (1) + 159 100 1.4296313547 38.9022469135 E A' (1) + 160 209 1.4296313549 38.9022469192 E A'' (2) + 161 101 1.4477481282 39.3952293844 E A' (1) + 162 210 1.4477481283 39.3952293846 E A'' (2) + 163 102 1.4741926780 40.1148221658 A1 A' (1) + 164 103 1.4854663604 40.4215946606 A1 A' (1) + 165 104 1.5227059373 41.4349350643 E A' (1) + 166 211 1.5227059373 41.4349350646 E A'' (2) + 167 212 1.5547186182 42.3060443994 A2 A'' (2) + 168 105 1.5754993595 42.8715171177 E A' (1) + 169 213 1.5754993599 42.8715171298 E A'' (2) + 170 106 1.6399086260 44.6241823637 A1 A' (1) + 171 214 1.6537270078 45.0001996488 A2 A'' (2) + 172 107 1.6624655373 45.2379871239 E A' (1) + 173 215 1.6624655373 45.2379871256 E A'' (2) + 174 108 1.6624995021 45.2389113528 A1 A' (1) + 175 109 1.7089285625 46.5023103176 E A' (1) + 176 216 1.7089285627 46.5023103226 E A'' (2) + 177 110 1.7235124550 46.8991582084 E A' (1) + 178 217 1.7235124551 46.8991582095 E A'' (2) + 179 218 1.7672125478 48.0882981868 E A'' (2) + 180 111 1.7672125478 48.0882981868 E A' (1) + 181 112 1.8454861214 50.2182304092 E A' (1) + 182 219 1.8454861219 50.2182304233 E A'' (2) + 183 113 1.8568021013 50.5261538760 E A' (1) + 184 220 1.8568021014 50.5261538799 E A'' (2) + 185 114 1.8731790155 50.9717923686 A1 A' (1) + 186 221 1.8759318741 51.0467014571 A2 A'' (2) + 187 115 1.9096896508 51.9652972633 A1 A' (1) + 188 116 1.9449237190 52.9240650022 E A' (1) + 189 222 1.9449237190 52.9240650023 E A'' (2) + 190 117 1.9517376984 53.1094828073 E A' (1) + 191 223 1.9517376984 53.1094828085 E A'' (2) + 192 118 2.0994415328 57.1287084758 E A' (1) + 193 224 2.0994415337 57.1287085007 E A'' (2) + 194 119 2.1239838658 57.7965393090 A1 A' (1) + 195 120 2.1793896790 59.3042081335 A1 A' (1) + 196 121 2.2261236207 60.5759033391 E A' (1) + 197 225 2.2261236208 60.5759033409 E A'' (2) + 198 122 2.2844337369 62.1626022655 A1 A' (1) + 199 123 2.3586492155 64.1821081094 E A' (1) + 200 226 2.3586492155 64.1821081096 E A'' (2) + 201 124 2.4743685579 67.3309915010 A1 A' (1) + 202 227 2.6173400962 71.2214448465 A2 A'' (2) + 203 125 2.6806510174 72.9442225964 E A' (1) + 204 228 2.6806510175 72.9442225999 E A'' (2) + 205 126 2.7676045050 75.3103472858 E A' (1) + 206 229 2.7676045050 75.3103472862 E A'' (2) + 207 127 2.8576777826 77.7613657772 A1 A' (1) + 208 128 2.9995307018 81.6213799469 A1 A' (1) + 209 230 3.0842826459 83.9275975909 E A'' (2) + 210 129 3.0842826461 83.9275975982 E A' (1) + 211 130 3.1256340052 85.0528252829 A1 A' (1) + 212 131 3.2007950782 87.0980620566 A1 A' (1) + 213 231 3.5924260826 97.7548834706 A2 A'' (2) + 214 132 3.5997100960 97.9530915518 E A' (1) + 215 232 3.5997100960 97.9530915521 E A'' (2) + 216 133 3.6351337428 98.9170179843 E A' (1) + 217 233 3.6351337428 98.9170179851 E A'' (2) + 218 134 3.6384062420 99.0060672158 A1 A' (1) + 219 135 3.6472355682 99.2463253965 E A' (1) + 220 234 3.6472355683 99.2463253979 E A'' (2) + 221 136 3.6612806845 99.6285124419 E A' (1) + 222 235 3.6612806845 99.6285124420 E A'' (2) + 223 137 3.6707814272 99.8870407940 A1 A' (1) + 224 138 3.7500689770 102.0445647084 A1 A' (1) + 225 139 3.7573628154 102.2430401437 E A' (1) + 226 236 3.7573628154 102.2430401437 E A'' (2) + 227 140 3.7743289271 102.7047115120 E A' (1) + 228 237 3.7743289271 102.7047115133 E A'' (2) + 229 238 3.8010141265 103.4308527053 E A'' (2) + 230 141 3.8010141265 103.4308527053 E A' (1) + 231 239 3.8289075290 104.1898707756 A2 A'' (2) + 232 142 4.0766362801 110.9309127995 A1 A' (1) + 233 240 4.1295718189 112.3713620408 E A'' (2) + 234 143 4.1295718189 112.3713620425 E A' (1) + 235 144 4.1678662644 113.4134068808 A1 A' (1) + 236 145 4.2201699460 114.8366624142 A1 A' (1) + 237 146 4.2701638952 116.1970669341 E A' (1) + 238 241 4.2701638952 116.1970669344 E A'' (2) + 239 242 4.5072812007 122.6493568444 E A'' (2) + 240 147 4.5072812008 122.6493568457 E A' (1) + 241 148 4.6315459252 126.0307719042 A1 A' (1) + 242 243 4.6733308954 127.1677987492 A2 A'' (2) + 243 149 4.8227699313 131.2342416508 A1 A' (1) + + + SCF failed to converge in 500 cycles. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2186.24/ 839.08 seconds. + @CHECKOUT-I, Total execution time (CPU/WALL): 2187.06/ 839.11 seconds. + + ERROR ERROR ERROR ERROR ERROR ERROR + Job has terminated with error flag + ERROR ERROR ERROR ERROR ERROR ERROR + +--executable xvscf finished with status 256 in 839.15 seconds (walltime). + This computation required 27956.67 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Fri 29 Aug 2025 06:26:14 AM PDT +Total of 27957 seconds elapsed for this process. diff --git a/14433/Opt/aVDZ/FeCO5/GENBAS b/14433/Opt/aVDZ/FeCO5/GENBAS new file mode 100644 index 0000000..9584ee8 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO5/GENBAS @@ -0,0 +1,147 @@ +C:aug-cc-pVDZ +aug-cc-pVDZ + + 3 + 0 1 2 + 4 3 2 + 10 5 2 + +6.665000D+03 1.000000D+03 2.280000D+02 6.471000D+01 2.106000D+01 +7.495000D+00 2.797000D+00 5.215000D-01 1.596000D-01 0.0469000 + +6.920000D-04 -1.460000D-04 0.000000D+00 0.00000000 +5.329000D-03 -1.154000D-03 0.000000D+00 0.00000000 +2.707700D-02 -5.725000D-03 0.000000D+00 0.00000000 +1.017180D-01 -2.331200D-02 0.000000D+00 0.00000000 +2.747400D-01 -6.395500D-02 0.000000D+00 0.00000000 +4.485640D-01 -1.499810D-01 0.000000D+00 0.00000000 +2.850740D-01 -1.272620D-01 0.000000D+00 0.00000000 +1.520400D-02 5.445290D-01 0.000000D+00 0.00000000 +-3.191000D-03 5.804960D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 1.0000000 + +9.439000D+00 2.002000D+00 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0.00000000 +2.129000D-03 -7.510000D-04 2.410000D-04 1.650000D-04 0.000000D+00 0.00000000 +9.369000D-03 -3.329000D-03 1.085000D-03 7.340000D-04 0.000000D+00 0.00000000 +3.309700D-02 -1.191200D-02 3.831000D-03 2.626000D-03 0.000000D+00 0.00000000 +9.443100D-02 -3.493300D-02 1.142300D-02 7.725000D-03 0.000000D+00 0.00000000 +2.080770D-01 -7.998900D-02 2.579200D-02 1.773300D-02 0.000000D+00 0.00000000 +3.323330D-01 -1.346360D-01 4.481800D-02 3.005500D-02 0.000000D+00 0.00000000 +3.329870D-01 -1.385980D-01 4.459800D-02 3.109400D-02 0.000000D+00 0.00000000 +1.568430D-01 3.027800D-02 -1.117700D-02 -1.004800D-02 0.000000D+00 0.00000000 +2.154900D-02 3.332160D-01 -1.381340D-01 -8.830600D-02 0.000000D+00 0.00000000 +-2.095000D-03 4.561530D-01 -1.882850D-01 -1.298240D-01 0.000000D+00 0.00000000 +-1.739000D-03 2.850510D-01 -1.073990D-01 -7.693700D-02 0.000000D+00 0.00000000 +-3.000000D-04 4.614400D-02 4.448630D-01 2.126610D-01 0.000000D+00 0.00000000 +2.900000D-05 -3.249000D-03 6.402390D-01 5.730610D-01 0.000000D+00 0.00000000 +-1.100000D-05 1.357000D-03 6.445700D-02 3.696510D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000D+00 + +1.133440D+02 3.364140D+01 1.233100D+01 4.994780D+00 2.072800D+00 +8.307530D-01 3.091780D-01 1.001300D-01 3.243000D-02 + +3.530000D-03 -3.890000D-03 0.000000D+00 0.00000000 +2.578400D-02 -2.844200D-02 0.000000D+00 0.00000000 +9.911900D-02 -1.124290D-01 0.000000D+00 0.00000000 +2.390730D-01 -2.742570D-01 0.000000D+00 0.00000000 +3.571990D-01 -3.155460D-01 0.000000D+00 0.00000000 +3.621880D-01 5.710900D-02 0.000000D+00 0.00000000 +2.364610D-01 5.636040D-01 0.000000D+00 0.00000000 +6.011800D-02 3.846370D-01 1.000000D+00 0.00000000 +0.00000000 0.00000000 0.00000000 1.000000D+00 + +3.224300D+00 7.758000D-01 2.749000D-01 + +4.222490D-01 0.00000000 +7.714680D-01 0.00000000 +0.00000000 1.000000D+00 diff --git a/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.err b/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.err new file mode 100644 index 0000000..674d462 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.err @@ -0,0 +1,23 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diff --git a/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.out b/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.out new file mode 100644 index 0000000..b874dd6 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.out @@ -0,0 +1,24388 @@ + --invoking executable-- +/opt/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 + + node013 + Thu 28 Aug 2025 11:24:59 PM PDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 100 + SCF_CONV = 8 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** + ------------------------------------------------------------------- + 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- 6 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 500 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 FIRST [ 1] *** + 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 ON [ 1] *** + 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 NR [ 0] *** + 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- 6 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 500 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC ON [ 1] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 1 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU 23, 11, 11, 3, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB CANONICAL [ 1] *** + 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 ON [ 1] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC RHF [ 0] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS ON [ 1] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT OFF [ 0] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 8 *** + SCF_DAMPING IDAMP 100 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 8 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY 500 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 OFF [ 0] *** + 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- 11 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 11 entries found in Z-matrix + Job Title : Optimization on FeCO5 + There are 9 unique internal coordinates. + Of these, 4 will be optimized. + User supplied Z-matrix: +-------------------------------------------------------------------------------- + SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE + TO (ANGST) WRT (DEG) WRT (DEG) +-------------------------------------------------------------------------------- + Fe + C 1 rFeCA + C 1 rFeCE 2 a90 + C 1 rFeCE 3 a120 2 dn90 + C 1 rFeCE 3 a120 2 d90 + C 1 rFeCA 3 a90 4 dn90 + O 1 rFeOA 3 a90 4 d90 + O 1 rFeOA 3 a90 4 dn90 + O 1 rFeOE 2 a90 3 d0 + O 1 rFeOE 2 a90 4 d0 + O 1 rFeOE 2 a90 5 d0 + *Initial values for internal coordinates* + Name Value + rFeCA 1.8295658558 + rFeCE 1.8304279377 + a90 90.0000000000 + a120 120.0000000000 + dn90 -90.0000000000 + d90 90.0000000000 + rFeOA 2.9838000837 + rFeOE 2.9875299886 + d0 0.0000000000 +-------------------------------------------------------------------------------- + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263568807 0.0263568807 0.0307118455 + Rotational constants (in MHz): + 790.1595147912 790.1595147912 920.7180943059 +******************************************************************************** + The full molecular point group is D3h . + The largest Abelian subgroup of the full molecular point group is C2v . + The computational point group is C2v . +******************************************************************************** +-------------------------------------------------------------------------------- + Analysis of internal coordinates specified by Z-matrix +-------------------------------------------------------------------------------- + *The nuclear repulsion energy is 794.324169968254409 a.u. + *There are 4 degrees of freedom within the tot. symm. molecular subspace. + *Z-matrix requests optimization of 4 coordinates. + *The optimization is unconstrained and your Z-matrix is great. +-------------------------------------------------------------------------------- + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45737912 0.00000000 + C 6 -2.99558899 0.00000000 -1.72950411 + C 6 -0.00000000 0.00000000 3.45900822 + C 6 2.99558899 -0.00000000 -1.72950411 + C 6 -0.00000000 3.45737912 0.00000000 + O 8 -0.00000000 -5.63856615 0.00000000 + O 8 -0.00000000 5.63856615 0.00000000 + O 8 -4.88924571 -0.00000000 -2.82280733 + O 8 -0.00000000 -0.00000000 5.64561465 + O 8 4.88924571 -0.00000000 -2.82280733 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82957 0.00000 + C [ 3] 1.83043 2.58801 0.00000 + C [ 4] 1.83043 2.58801 3.17039 0.00000 + C [ 5] 1.83043 2.58801 3.17039 3.17039 0.00000 + C [ 6] 1.82957 3.65913 2.58801 2.58801 2.58801 + O [ 7] 2.98380 1.15423 3.50050 3.50050 3.50050 + O [ 8] 2.98380 4.81337 3.50050 3.50050 3.50050 + O [ 9] 2.98753 3.50323 1.15710 4.21239 4.21239 + O [10] 2.98753 3.50323 4.21239 1.15710 4.21239 + O [11] 2.98753 3.50323 4.21239 4.21239 1.15710 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81337 0.00000 + O [ 8] 1.15423 5.96760 0.00000 + O [ 9] 3.50323 4.22237 4.22237 0.00000 + O [10] 3.50323 4.22237 4.22237 5.17455 0.00000 + O [11] 3.50323 4.22237 4.22237 5.17455 5.17455 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263568807 0.0307118455 0.0263568807 + Rotational constants (in MHz): + 790.1595147912 920.7180943059 790.1595147912 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.32/ 0.52 seconds. +--executable xjoda finished with status 0 in 0.56 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 794.3241699683 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 1.15/ 0.12 SECONDS. + @TWOEL-I, 24247647 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 83722971 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 43036097 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 58849131 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209855846. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1215.98/ 57.22 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1217.22/ 57.35 seconds. +--executable xvmol finished with status 0 in 57.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.63/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.015 seconds. + + total no. of electrons in initial guess : 0.0000000000000000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 794.324169968254751 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1338.455175133832199 0.8999722774D+04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1636.331104238449825 0.8075291172D+04 + current occupation vector + 23 11 11 3 + 23 11 11 3 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-1826.015993459221590 0.4954236799D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 82 -1826.015993459212950 0.1111631334D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 83 -1826.015993459207493 0.8145557846D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 84 -1826.015993459228412 0.5685518933D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 85 -1826.015993459205220 0.2900786300D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 86 -1826.015993459219317 0.2372788810D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 87 -1826.015993459183846 0.1604533475D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 88 -1826.015993459200217 0.3478819948D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 89 -1826.015993459200217 0.3339669159D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 90 -1826.015993459228866 0.1617994925D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 91 -1826.015993459228412 0.1946652040D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 92 -1826.015993459234323 0.8388678951D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 93 -1826.015993459225228 0.3232399459D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 94 -1826.015993459185665 0.2493981466D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 95 -1826.015993459218862 0.2733444804D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 96 -1826.015993459225228 0.2129610266D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 97 -1826.015993459204765 0.1814240247D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 98 -1826.015993459215679 0.1989731579D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 99 -1826.015993459200672 0.2519244191D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 100 -1826.015993459168840 0.1334823851D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 101 -1826.015993459206584 0.1212675782D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 102 -1826.015993459174751 0.1165885033D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000001052 + E(SCF)= -1826.015993459197944 0.7994750195D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3740567024 -7112.3496677411 A1' A1 (1) + 2 2 -31.9504069667 -869.4147737559 A1' A1 (1) + 3 182 -27.4362399896 -746.5780454119 A2'' B2 (3) + 4 3 -27.4254382800 -746.2841159496 E' A1 (1) + 5 112 -27.4254382800 -746.2841159490 E' B1 (2) + 6 183 -20.6955342677 -563.1541176263 E B2 (3) + 7 4 -20.6955335864 -563.1540990867 E A1 (1) + 8 5 -20.6718208048 -562.5088414943 A1 (1) + 9 113 -20.6718205692 -562.5088350856 B1 (2) + 10 6 -20.6718205692 -562.5088350836 A1 (1) + 11 184 -11.4176400694 -310.6897814511 E B2 (3) + 12 7 -11.4176377318 -310.6897178426 E A1 (1) + 13 8 -11.4023713881 -310.2742995117 A1 (1) + 14 114 -11.4023667927 -310.2741744627 B1 (2) + 15 9 -11.4023667926 -310.2741744611 A1 (1) + 16 10 -4.1343489568 -112.5013545727 A1' A1 (1) + 17 185 -2.7232018080 -74.1020884741 A2'' B2 (3) + 18 11 -2.7104471658 -73.7550170135 E' A1 (1) + 19 115 -2.7104471658 -73.7550170131 E' B1 (2) + 20 12 -1.5314760797 -41.6735827713 A1' A1 (1) + 21 186 -1.5313875964 -41.6711750188 A2'' B2 (3) + 22 13 -1.5087710771 -41.0557482428 A1' A1 (1) + 23 116 -1.5085677142 -41.0502144564 E' B1 (2) + 24 14 -1.5085677142 -41.0502144547 E' A1 (1) + 25 15 -0.8681450449 -23.6234276632 A1' A1 (1) + 26 187 -0.8310722955 -22.6146268653 A2'' B2 (3) + 27 117 -0.8114421252 -22.0804627764 E' B1 (2) + 28 16 -0.8114421252 -22.0804627749 E' A1 (1) + 29 17 -0.8110328491 -22.0693258078 A1' A1 (1) + 30 18 -0.7321749403 -19.9234930175 A1' A1 (1) + 31 252 -0.6718915812 -18.2830994199 E'' A2 (4) + 32 188 -0.6718915812 -18.2830994195 E'' B2 (3) + 33 189 -0.6699303675 -18.2297320813 A2'' B2 (3) + 34 118 -0.6685595595 -18.1924304982 E' B1 (2) + 35 19 -0.6685595595 -18.1924304980 E' A1 (1) + 36 20 -0.6468726229 -17.6022989523 E' A1 (1) + 37 119 -0.6468726228 -17.6022989508 E' B1 (2) + 38 120 -0.6361745828 -17.3111904813 A2' B1 (2) + 39 253 -0.6295807451 -17.1317630365 E'' A2 (4) + 40 190 -0.6295807451 -17.1317630353 E'' B2 (3) + 41 21 -0.6257592204 -17.0277740636 E' A1 (1) + 42 121 -0.6257592204 -17.0277740636 E' B1 (2) + 43 22 -0.6078999084 -16.5417974768 A1' A1 (1) + 44 191 -0.6047262439 -16.4554376758 A2'' B2 (3) + 45 254 -0.4843845081 -13.1807725627 E'' A2 (4) + 46 192 -0.4843845081 -13.1807725627 E'' B2 (3) + 47 23 -0.3493138441 -9.5053129386 E' A1 (1) + 48 122 -0.3493138438 -9.5053129318 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0216275179 0.5885146829 A1' A1 (1) + 50 193 0.0288082971 0.7839136163 A2'' B2 (3) + 51 123 0.0301632478 0.8207836995 E' B1 (2) + 52 25 0.0301632478 0.8207836995 E' A1 (1) + 53 26 0.0798687415 2.1733389463 E' A1 (1) + 54 124 0.0798687415 2.1733389475 E' B1 (2) + 55 255 0.0803247251 2.1857468901 E'' A2 (4) + 56 194 0.0803247251 2.1857468904 E'' B2 (3) + 57 27 0.0817431994 2.2243455403 A1' A1 (1) + 58 28 0.0911406850 2.4800641235 A1' A1 (1) + 59 195 0.1001043188 2.7239769977 E'' B2 (3) + 60 256 0.1001043188 2.7239769978 E'' A2 (4) + 61 196 0.1004715238 2.7339691542 A2'' B2 (3) + 62 29 0.1086925480 2.9576745956 E' A1 (1) + 63 125 0.1086925480 2.9576745969 E' B1 (2) + 64 30 0.1232301776 3.3532636095 E' A1 (1) + 65 126 0.1232301776 3.3532636096 E' B1 (2) + 66 197 0.1290567308 3.5118121819 A2'' B2 (3) + 67 127 0.1294432060 3.5223287082 A2' B1 (2) + 68 198 0.1302671878 3.5447503929 A2'' B2 (3) + 69 31 0.1360600865 3.7023831795 E' A1 (1) + 70 128 0.1360600866 3.7023831813 E' B1 (2) + 71 32 0.1362971264 3.7088333636 A1' A1 (1) + 72 33 0.1436948250 3.9101349747 E' A1 (1) + 73 129 0.1436948250 3.9101349750 E' B1 (2) + 74 199 0.1438010698 3.9130260447 E'' B2 (3) + 75 257 0.1438010698 3.9130260448 E'' A2 (4) + 76 130 0.1509617569 4.1078782469 A2' B1 (2) + 77 34 0.1749410773 4.7603887279 A1' A1 (1) + 78 35 0.1794444199 4.8829309083 E' A1 (1) + 79 131 0.1794444199 4.8829309087 E' B1 (2) + 80 200 0.1827652583 4.9732955145 E'' B2 (3) + 81 258 0.1827652583 4.9732955146 E'' A2 (4) + 82 259 0.2047536168 5.5716291695 E'' A2 (4) + 83 201 0.2047536168 5.5716291698 E'' B2 (3) + 84 202 0.2074268418 5.6443713202 A2'' B2 (3) + 85 36 0.2214860666 6.0269422763 A1' A1 (1) + 86 37 0.2332656548 6.3474811661 E' A1 (1) + 87 132 0.2332656548 6.3474811664 E' B1 (2) + 88 38 0.2488223654 6.7708007827 A1' A1 (1) + 89 39 0.2534170939 6.8958297024 E' A1 (1) + 90 133 0.2534170941 6.8958297078 E' B1 (2) + 91 203 0.2748506201 7.4790656025 A2'' B2 (3) + 92 40 0.2986584277 8.1269089810 A1' A1 (1) + 93 134 0.3162640221 8.6059815603 E' B1 (2) + 94 41 0.3162640222 8.6059815638 E' A1 (1) + 95 204 0.3178903318 8.6502356982 A2'' B2 (3) + 96 42 0.3397068820 9.2438942097 E' A1 (1) + 97 135 0.3397068820 9.2438942100 E' B1 (2) + 98 43 0.3454388165 9.3998680769 A1' A1 (1) + 99 260 0.3468827297 9.4391589539 E'' A2 (4) + 100 205 0.3468827298 9.4391589541 E'' B2 (3) + 101 44 0.3515383645 9.5658452166 A1' A1 (1) + 102 206 0.3532867960 9.6134224556 A2'' B2 (3) + 103 136 0.3558329129 9.6827058180 A2' B1 (2) + 104 207 0.3688282803 10.0363277428 E'' B2 (3) + 105 261 0.3688282803 10.0363277434 E'' A2 (4) + 106 137 0.3840680227 10.4510222180 E' B1 (2) + 107 45 0.3840680228 10.4510222209 E' A1 (1) + 108 46 0.4176666337 11.3652869024 A1' A1 (1) + 109 208 0.4189813605 11.4010624370 E'' B2 (3) + 110 262 0.4189813605 11.4010624379 E'' A2 (4) + 111 138 0.4611062363 12.5473385837 E' B1 (2) + 112 47 0.4611062364 12.5473385866 E' A1 (1) + 113 48 0.4855786986 13.2132681383 A1' A1 (1) + 114 263 0.4921308439 13.3915610751 A1'' A2 (4) + 115 49 0.5000758964 13.6077569466 E' A1 (1) + 116 139 0.5000758967 13.6077569548 E' B1 (2) + 117 209 0.5076405142 13.8136006616 A2'' B2 (3) + 118 264 0.5109167355 13.9027511760 E'' A2 (4) + 119 210 0.5109167355 13.9027511763 E'' B2 (3) + 120 50 0.5111946009 13.9103122757 A1' A1 (1) + 121 140 0.5569055839 15.1541713607 E' B1 (2) + 122 51 0.5569055839 15.1541713610 E' A1 (1) + 123 141 0.5814471309 15.8219808062 E' B1 (2) + 124 52 0.5814471311 15.8219808118 E' A1 (1) + 125 211 0.5914742847 16.0948335334 A2'' B2 (3) + 126 212 0.6073287166 16.5262545577 E'' B2 (3) + 127 265 0.6073287166 16.5262545583 E'' A2 (4) + 128 142 0.6116242228 16.6431412236 E' B1 (2) + 129 53 0.6116242230 16.6431412292 E' A1 (1) + 130 54 0.6221349671 16.9291531160 A1' A1 (1) + 131 55 0.6750329137 18.3685794215 A1' A1 (1) + 132 213 0.6752167857 18.3735828329 A2'' B2 (3) + 133 143 0.6770711115 18.4240416033 A2' B1 (2) + 134 56 0.6922798458 18.8378923036 E' A1 (1) + 135 144 0.6922798461 18.8378923114 E' B1 (2) + 136 266 0.7259888842 19.7551618726 E'' A2 (4) + 137 214 0.7259888842 19.7551618727 E'' B2 (3) + 138 57 0.7409495403 20.1622620215 A1' A1 (1) + 139 145 0.7708421136 20.9756802932 E' B1 (2) + 140 58 0.7708421136 20.9756802934 E' A1 (1) + 141 215 0.7844888521 21.3470269279 A2'' B2 (3) + 142 267 0.7927105390 21.5707504016 E'' A2 (4) + 143 216 0.7927105390 21.5707504019 E'' B2 (3) + 144 146 0.8548067782 23.2604749737 E' B1 (2) + 145 59 0.8548067785 23.2604749821 E' A1 (1) + 146 60 0.8681671451 23.6240290417 A1' A1 (1) + 147 217 0.8897996952 24.2126806545 A2'' B2 (3) + 148 61 0.9196754441 25.0256411134 A1' A1 (1) + 149 147 0.9388904072 25.5485068420 E' B1 (2) + 150 62 0.9388904073 25.5485068431 E' A1 (1) + 151 63 0.9480425007 25.7975479650 A1' A1 (1) + 152 268 0.9538120463 25.9545452840 E'' A2 (4) + 153 218 0.9538120463 25.9545452845 E'' B2 (3) + 154 64 1.0226789438 27.8285088357 E' A1 (1) + 155 148 1.0226789438 27.8285088357 E' B1 (2) + 156 149 1.0293424685 28.0098325601 A2' B1 (2) + 157 150 1.0786352372 29.3511569882 E' B1 (2) + 158 65 1.0786352380 29.3511570101 E' A1 (1) + 159 66 1.0979254809 29.8760712047 A1' A1 (1) + 160 219 1.1031813385 30.0190903607 A2'' B2 (3) + 161 220 1.1151980123 30.3460806799 E'' B2 (3) + 162 269 1.1151980123 30.3460806801 E'' A2 (4) + 163 270 1.1262088908 30.6457019148 A1'' A2 (4) + 164 221 1.1535563824 31.3898649937 A2'' B2 (3) + 165 67 1.1575296771 31.4979838394 A1' A1 (1) + 166 68 1.1639716654 31.6732792535 E' A1 (1) + 167 151 1.1639716654 31.6732792536 E' B1 (2) + 168 152 1.1850802748 32.2476737168 E' B1 (2) + 169 69 1.1850802750 32.2476737219 E' A1 (1) + 170 153 1.1927999205 32.4577359568 A2' B1 (2) + 171 271 1.2024948797 32.7215492092 E'' A2 (4) + 172 222 1.2024948798 32.7215492097 E'' B2 (3) + 173 223 1.2547420207 34.1432661926 E'' B2 (3) + 174 272 1.2547420207 34.1432661927 E'' A2 (4) + 175 224 1.2793951136 34.8141109570 E'' B2 (3) + 176 273 1.2793951137 34.8141109577 E'' A2 (4) + 177 154 1.2972500861 35.2999694573 E' B1 (2) + 178 70 1.2972500861 35.2999694588 E' A1 (1) + 179 225 1.3198510458 35.9149728378 A2'' B2 (3) + 180 274 1.3518929063 36.7868761893 E'' A2 (4) + 181 226 1.3518929063 36.7868761898 E'' B2 (3) + 182 71 1.3564362891 36.9105079201 A1' A1 (1) + 183 227 1.3644336038 37.1281259161 A2'' B2 (3) + 184 72 1.3905786307 37.8395682681 E' A1 (1) + 185 155 1.3905786308 37.8395682713 E' B1 (2) + 186 73 1.4173390140 38.5677553171 A1' A1 (1) + 187 228 1.4344522337 39.0334296990 A2'' B2 (3) + 188 156 1.4382227571 39.1360308569 E' B1 (2) + 189 74 1.4382227571 39.1360308578 E' A1 (1) + 190 157 1.4643021483 39.8456871712 E' B1 (2) + 191 75 1.4643021489 39.8456871858 E' A1 (1) + 192 275 1.4896060032 40.5342400689 E'' A2 (4) + 193 229 1.4896060033 40.5342400695 E'' B2 (3) + 194 76 1.5036705028 40.9169545592 A1' A1 (1) + 195 158 1.5516287528 42.2219648861 E' B1 (2) + 196 77 1.5516287529 42.2219648883 E' A1 (1) + 197 159 1.5657410475 42.6059799495 A2' B1 (2) + 198 78 1.5951291333 43.4056704175 A1' A1 (1) + 199 160 1.6355112506 44.5045236940 E' B1 (2) + 200 79 1.6355112507 44.5045236988 E' A1 (1) + 201 276 1.6459929983 44.7897465493 A1'' A2 (4) + 202 230 1.6763609320 45.6161000385 E'' B2 (3) + 203 277 1.6763609320 45.6161000387 E'' A2 (4) + 204 80 1.6933140407 46.0774175782 A1' A1 (1) + 205 81 1.7032115996 46.3467438472 E' A1 (1) + 206 161 1.7032115997 46.3467438496 E' B1 (2) + 207 278 1.7277112777 47.0134139811 E'' A2 (4) + 208 231 1.7277112777 47.0134139815 E'' B2 (3) + 209 232 1.7376478935 47.2838030434 A2'' B2 (3) + 210 162 1.7460777296 47.5131905457 E' B1 (2) + 211 82 1.7460777299 47.5131905552 E' A1 (1) + 212 233 1.7634524187 47.9859798727 E'' B2 (3) + 213 279 1.7634524187 47.9859798728 E'' A2 (4) + 214 234 1.8487713035 50.3076247593 E'' B2 (3) + 215 280 1.8487713035 50.3076247594 E'' A2 (4) + 216 83 1.8730273463 50.9676652393 A1' A1 (1) + 217 163 1.8771199431 51.0790304594 A2' B1 (2) + 218 164 1.8780618157 51.1046601164 E' B1 (2) + 219 84 1.8780618160 51.1046601231 E' A1 (1) + 220 235 1.9170165081 52.1646711873 A2'' B2 (3) + 221 165 1.9660971611 53.5002236526 E' B1 (2) + 222 85 1.9660971619 53.5002236728 E' A1 (1) + 223 166 2.0025045982 54.4909203807 E' B1 (2) + 224 86 2.0025045983 54.4909203836 E' A1 (1) + 225 281 2.0439994879 55.6200537351 E'' A2 (4) + 226 236 2.0439994879 55.6200537355 E'' B2 (3) + 227 237 2.0941244286 56.9840227145 A2'' B2 (3) + 228 87 2.1620795344 58.8331751510 A1' A1 (1) + 229 282 2.1857410574 59.4770379273 E'' A2 (4) + 230 238 2.1857410575 59.4770379278 E'' B2 (3) + 231 88 2.2588695657 61.4669658024 A1' A1 (1) + 232 167 2.3269706578 63.3200907300 E' B1 (2) + 233 89 2.3269706636 63.3200908866 E' A1 (1) + 234 239 2.3336511828 63.5018770568 A2'' B2 (3) + 235 168 2.3865601830 64.9416041469 E' B1 (2) + 236 90 2.3865601835 64.9416041605 E' A1 (1) + 237 91 2.4814037475 67.5224287446 A1' A1 (1) + 238 169 2.5554790131 69.5381191964 E' B1 (2) + 239 92 2.5554790151 69.5381192510 E' A1 (1) + 240 170 2.6377213466 71.7760468645 A2' B1 (2) + 241 240 2.7497440832 74.8243404992 A2'' B2 (3) + 242 171 2.7645892453 75.2282978979 E' B1 (2) + 243 93 2.7645892475 75.2282979580 E' A1 (1) + 244 283 2.7968303537 76.1056230592 E'' A2 (4) + 245 241 2.7968303537 76.1056230593 E'' B2 (3) + 246 94 2.9336721975 79.8292789355 A1' A1 (1) + 247 242 2.9502407258 80.2801315112 A2'' B2 (3) + 248 95 3.0926596976 84.1555487560 A1' A1 (1) + 249 96 3.1270976726 85.0926536997 E' A1 (1) + 250 172 3.1270976728 85.0926537026 E' B1 (2) + 251 97 3.1771517189 86.4546935441 A1' A1 (1) + 252 98 3.2593534167 88.6915154570 A1' A1 (1) + 253 243 3.3037666025 89.9000596844 A2'' B2 (3) + 254 284 3.5934260110 97.7820929036 A1'' A2 (4) + 255 173 3.6142163966 98.3478280582 E' B1 (2) + 256 99 3.6142163966 98.3478280582 E' A1 (1) + 257 244 3.6204287021 98.5168734849 E'' B2 (3) + 258 285 3.6204287021 98.5168734854 E'' A2 (4) + 259 245 3.6664606128 99.7694654572 E'' B2 (3) + 260 286 3.6664606129 99.7694654583 E'' A2 (4) + 261 174 3.6707039074 99.8849313734 E' B1 (2) + 262 100 3.6707039075 99.8849313756 E' A1 (1) + 263 175 3.6944123602 100.5300711705 E' B1 (2) + 264 101 3.6944123603 100.5300711725 E' A1 (1) + 265 102 3.7222266174 101.2869355873 A1' A1 (1) + 266 287 3.7299271082 101.4964765962 E'' A2 (4) + 267 246 3.7299271082 101.4964765963 E'' B2 (3) + 268 103 3.7765219337 102.7643862578 E' A1 (1) + 269 176 3.7765219338 102.7643862583 E' B1 (2) + 270 247 3.7783518325 102.8141803352 A2'' B2 (3) + 271 288 3.8065339445 103.5810545879 E'' A2 (4) + 272 248 3.8065339445 103.5810545892 E'' B2 (3) + 273 177 3.8418922751 104.5432036792 A2' B1 (2) + 274 178 3.8593119346 105.0172167116 E' B1 (2) + 275 104 3.8593119346 105.0172167120 E' A1 (1) + 276 105 3.9093074280 106.3776632516 A1' A1 (1) + 277 106 4.1552889019 113.0711594462 A1' A1 (1) + 278 249 4.1619708777 113.2529852518 A2'' B2 (3) + 279 179 4.1947392172 114.1446571029 E' B1 (2) + 280 107 4.1947392175 114.1446571101 E' A1 (1) + 281 108 4.2816249175 116.5089372057 A1' A1 (1) + 282 250 4.3106696622 117.2992848889 E'' B2 (3) + 283 289 4.3106696622 117.2992848897 E'' A2 (4) + 284 109 4.6367919024 126.1735222022 A1' A1 (1) + 285 180 4.6721334661 127.1352150420 A2' B1 (2) + 286 181 4.7520836591 129.3107703974 E' B1 (2) + 287 110 4.7520836592 129.3107703997 E' A1 (1) + 288 111 4.9082090083 133.5591571332 A1' A1 (1) + 289 251 4.9650887382 135.1069332691 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 374.58/ 114.04 seconds. +--executable xvscf finished with status 0 in 114.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24247647 AO integrals were read. + 17919400 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43036097 AO integrals were read. + 34238335 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83722971 AO integrals were read. + 66570449 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58849131 AO integrals were read. + 49658241 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5314761 1 136 0.5814471 2 + 2 -1.5087711 1 137 0.6116242 2 + 3 -1.5085677 1 138 0.6770711 2 + 4 -0.8681450 1 139 0.6922798 2 + 5 -0.8114421 1 140 0.7708421 2 + 6 -0.8110328 1 141 0.8548068 2 + 7 -0.7321749 1 142 0.9388904 2 + 8 -0.6685596 1 143 1.0226789 2 + 9 -0.6468726 1 144 1.0293425 2 + 10 -0.6257592 1 145 1.0786352 2 + 11 -0.6078999 1 146 1.1639717 2 + 12 -0.3493138 1 147 1.1850803 2 + 13 -1.5085677 2 148 1.1927999 2 + 14 -0.8114421 2 149 1.2972501 2 + 15 -0.6685596 2 150 1.3905786 2 + 16 -0.6468726 2 151 1.4382228 2 + 17 -0.6361746 2 152 1.4643021 2 + 18 -0.6257592 2 153 1.5516288 2 + 19 -0.3493138 2 154 1.5657410 2 + 20 -1.5313876 3 155 1.6355113 2 + 21 -0.8310723 3 156 1.7032116 2 + 22 -0.6718916 3 157 1.7460777 2 + 23 -0.6699304 3 158 1.8771199 2 + 24 -0.6295807 3 159 1.8780618 2 + 25 -0.6047262 3 160 1.9660972 2 + 26 -0.4843845 3 161 2.0025046 2 + 27 -0.6718916 4 162 2.3269707 2 + 28 -0.6295807 4 163 2.3865602 2 + 29 -0.4843845 4 164 2.5554790 2 + 30 0.0216275 1 165 2.6377213 2 + 31 0.0301632 1 166 2.7645892 2 + 32 0.0798687 1 167 3.1270977 2 + 33 0.0817432 1 168 3.6142164 2 + 34 0.0911407 1 169 3.6707039 2 + 35 0.1086925 1 170 3.6944124 2 + 36 0.1232302 1 171 3.7765219 2 + 37 0.1360601 1 172 3.8418923 2 + 38 0.1362971 1 173 3.8593119 2 + 39 0.1436948 1 174 4.1947392 2 + 40 0.1749411 1 175 4.6721335 2 + 41 0.1794444 1 176 4.7520837 2 + 42 0.2214861 1 177 0.0288083 3 + 43 0.2332657 1 178 0.0803247 3 + 44 0.2488224 1 179 0.1001043 3 + 45 0.2534171 1 180 0.1004715 3 + 46 0.2986584 1 181 0.1290567 3 + 47 0.3162640 1 182 0.1302672 3 + 48 0.3397069 1 183 0.1438011 3 + 49 0.3454388 1 184 0.1827653 3 + 50 0.3515384 1 185 0.2047536 3 + 51 0.3840680 1 186 0.2074268 3 + 52 0.4176666 1 187 0.2748506 3 + 53 0.4611062 1 188 0.3178903 3 + 54 0.4855787 1 189 0.3468827 3 + 55 0.5000759 1 190 0.3532868 3 + 56 0.5111946 1 191 0.3688283 3 + 57 0.5569056 1 192 0.4189814 3 + 58 0.5814471 1 193 0.5076405 3 + 59 0.6116242 1 194 0.5109167 3 + 60 0.6221350 1 195 0.5914743 3 + 61 0.6750329 1 196 0.6073287 3 + 62 0.6922798 1 197 0.6752168 3 + 63 0.7409495 1 198 0.7259889 3 + 64 0.7708421 1 199 0.7844889 3 + 65 0.8548068 1 200 0.7927105 3 + 66 0.8681671 1 201 0.8897997 3 + 67 0.9196754 1 202 0.9538120 3 + 68 0.9388904 1 203 1.1031813 3 + 69 0.9480425 1 204 1.1151980 3 + 70 1.0226789 1 205 1.1535564 3 + 71 1.0786352 1 206 1.2024949 3 + 72 1.0979255 1 207 1.2547420 3 + 73 1.1575297 1 208 1.2793951 3 + 74 1.1639717 1 209 1.3198510 3 + 75 1.1850803 1 210 1.3518929 3 + 76 1.2972501 1 211 1.3644336 3 + 77 1.3564363 1 212 1.4344522 3 + 78 1.3905786 1 213 1.4896060 3 + 79 1.4173390 1 214 1.6763609 3 + 80 1.4382228 1 215 1.7277113 3 + 81 1.4643021 1 216 1.7376479 3 + 82 1.5036705 1 217 1.7634524 3 + 83 1.5516288 1 218 1.8487713 3 + 84 1.5951291 1 219 1.9170165 3 + 85 1.6355113 1 220 2.0439995 3 + 86 1.6933140 1 221 2.0941244 3 + 87 1.7032116 1 222 2.1857411 3 + 88 1.7460777 1 223 2.3336512 3 + 89 1.8730273 1 224 2.7497441 3 + 90 1.8780618 1 225 2.7968304 3 + 91 1.9660972 1 226 2.9502407 3 + 92 2.0025046 1 227 3.3037666 3 + 93 2.1620795 1 228 3.6204287 3 + 94 2.2588696 1 229 3.6664606 3 + 95 2.3269707 1 230 3.7299271 3 + 96 2.3865602 1 231 3.7783518 3 + 97 2.4814037 1 232 3.8065339 3 + 98 2.5554790 1 233 4.1619709 3 + 99 2.7645892 1 234 4.3106697 3 + 100 2.9336722 1 235 4.9650887 3 + 101 3.0926597 1 236 0.0803247 4 + 102 3.1270977 1 237 0.1001043 4 + 103 3.1771517 1 238 0.1438011 4 + 104 3.2593534 1 239 0.1827653 4 + 105 3.6142164 1 240 0.2047536 4 + 106 3.6707039 1 241 0.3468827 4 + 107 3.6944124 1 242 0.3688283 4 + 108 3.7222266 1 243 0.4189814 4 + 109 3.7765219 1 244 0.4921308 4 + 110 3.8593119 1 245 0.5109167 4 + 111 3.9093074 1 246 0.6073287 4 + 112 4.1552889 1 247 0.7259889 4 + 113 4.1947392 1 248 0.7927105 4 + 114 4.2816249 1 249 0.9538120 4 + 115 4.6367919 1 250 1.1151980 4 + 116 4.7520837 1 251 1.1262089 4 + 117 4.9082090 1 252 1.2024949 4 + 118 0.0301632 2 253 1.2547420 4 + 119 0.0798687 2 254 1.2793951 4 + 120 0.1086925 2 255 1.3518929 4 + 121 0.1232302 2 256 1.4896060 4 + 122 0.1294432 2 257 1.6459930 4 + 123 0.1360601 2 258 1.6763609 4 + 124 0.1436948 2 259 1.7277113 4 + 125 0.1509618 2 260 1.7634524 4 + 126 0.1794444 2 261 1.8487713 4 + 127 0.2332657 2 262 2.0439995 4 + 128 0.2534171 2 263 2.1857411 4 + 129 0.3162640 2 264 2.7968304 4 + 130 0.3397069 2 265 3.5934260 4 + 131 0.3558329 2 266 3.6204287 4 + 132 0.3840680 2 267 3.6664606 4 + 133 0.4611062 2 268 3.7299271 4 + 134 0.5000759 2 269 3.8065339 4 + 135 0.5569056 2 270 4.3106697 4 +------------------------------------------------------------------------ + -1.5314760796516438 -1.5087710771379585 -1.5085677141530420 -0.86814504488688449 -0.81144212516921188 -0.81103284913536233 -0.73217494034134134 -0.66855955945085188 -0.64687262288401726 -0.62575922044440502 -0.60789990841785835 -0.34931384409631272 -1.5085677142157619 -0.81144212522506953 -0.66855955946110923 -0.64687262283204783 -0.63617458277816807 -0.62575922044434973 -0.34931384384633857 -1.5313875963672867 -0.83107229547505845 -0.67189158121039139 -0.66993036749657542 -0.62958074506745743 -0.60472624393556040 -0.48438450809101158 -0.67189158122322312 -0.62958074511080808 -0.48438450809145189 2.1627517947710728E-002 3.0163247764618657E-002 7.9868741488628658E-002 8.1743199439867756E-002 9.1140685022804882E-002 0.10869254797077592 0.12323017761561958 0.13606008651218074 0.13629712642958822 0.14369482496478639 0.17494107734045861 0.17944441987826432 0.22148606660974457 0.23326565477355352 0.24882236537613339 0.25341709390532624 0.29865842767000139 0.31626402220365146 0.33970688199743815 0.34543881649470981 0.35153836451472759 0.38406802282880409 0.41766663367953399 0.46110623639267018 0.48557869859530717 0.50007589642055439 0.51119460085013702 0.55690558389799993 0.58144713112244073 0.61162422301672115 0.62213496709048166 0.67503291367148199 0.69227984578003054 0.74094954031092330 0.77084211357750976 0.85480677847991782 0.86816714514129745 0.91967544411743973 0.93889040727991335 0.94804250066272588 1.0226789438311727 1.0786352380051116 1.0979254808744656 1.1575296770597920 1.1639716653826471 1.1850802749661031 1.2972500861081622 1.3564362890910220 1.3905786307117867 1.4173390139760751 1.4382227570913122 1.4643021488501615 1.5036705028093151 1.5516287528527297 1.5951291332545103 1.6355112507346665 1.6933140407024152 1.7032115995700814 1.7460777299267805 1.8730273463173155 1.8780618159651763 1.9660971618512553 2.0025045982646210 2.1620795343668568 2.2588695656819611 2.3269706635576988 2.3865601835035664 2.4814037475434190 2.5554790151168030 2.7645892475276654 2.9336721974773958 3.0926596975575027 3.1270976726477056 3.1771517189420124 3.2593534166677824 3.6142163965921634 3.6707039075271304 3.6944123602510617 3.7222266173829932 3.7765219337495455 3.8593119345770237 3.9093074279928794 4.1552889018584986 4.1947392174881104 4.2816249175239784 4.6367919024008728 4.7520836592121611 4.9082090083379004 3.0163247764550274E-002 7.9868741531544038E-002 0.10869254801846392 0.12323017761930381 0.12944320604266588 0.13606008657926866 0.14369482497615232 0.15096175694373909 0.17944441989463639 0.23326565478307551 0.25341709410397495 0.31626402207327275 0.33970688200918625 0.35583291285276342 0.38406802272329466 0.46110623628420483 0.50007589672142738 0.55690558388490508 0.58144713091658218 0.61162422281050488 0.67707111147257593 0.69227984606595405 0.77084211356830679 0.85480677817171657 0.93889040723997830 1.0226789438316022 1.0293424684924946 1.0786352372018395 1.1639716653860763 1.1850802747809552 1.1927999205221289 1.2972500860525984 1.3905786308284867 1.4382227570563493 1.4643021483147596 1.5516287527689359 1.5657410475326481 1.6355112505592622 1.7032115996570363 1.7460777295763623 1.8771199430954117 1.8780618157170241 1.9660971611094737 2.0025045981554777 2.3269706578018186 2.3865601830042995 2.5554790131098311 2.6377213465910816 2.7645892453203009 3.1270976727561255 3.6142163965891516 3.6707039074448775 3.6944123601789625 3.7765219337693829 3.8418922750996245 3.8593119345619398 4.1947392172224793 4.6721334660992371 4.7520836591270186 2.8808297056573229E-002 8.0324725071346262E-002 0.10010431875811530 0.10047152377268181 0.12905673078991078 0.13026718784657151 0.14380106983891050 0.18276525825225107 0.20475361681776844 0.20742684181927548 0.27485062014695233 0.31789033181469517 0.34688272975206225 0.35328679598138718 0.36882828025648390 0.41898136046079693 0.50764051421173206 0.51091673554067352 0.59147428474373609 0.60732871661585963 0.67521678566689880 0.72598888422062713 0.78448885211443820 0.79271053899842259 0.88979969517104207 0.95381204633930461 1.1031813384643665 1.1151980123098895 1.1535563823521193 1.2024948797599631 1.2547420206709865 1.2793951136257278 1.3198510457877179 1.3518929063258582 1.3644336037730780 1.4344522336555614 1.4896060032550673 1.6763609320398933 1.7277112776822310 1.7376478934687249 1.7634524186939839 1.8487713035299573 1.9170165081449040 2.0439994879310648 2.0941244286208556 2.1857410574658966 2.3336511827902209 2.7497440831750355 2.7968303537003023 2.9502407257692891 3.3037666024882673 3.6204287020892849 3.6664606128486823 3.7299271082375562 3.7783518325361651 3.8065339445117123 4.1619708776643849 4.3106696621996923 4.9650887381584541 8.0324725058399632E-002 0.10010431876007680 0.14380106984089769 0.18276525825432546 0.20475361680783877 0.34688272974242873 0.36882828027662523 0.41898136049434670 0.49213084385456896 0.51091673552987349 0.60732871663915100 0.72598888421712804 0.79271053898807609 0.95381204631995764 1.1151980123166150 1.1262088907537262 1.2024948797423407 1.2547420206763342 1.2793951136539334 1.3518929063072087 1.4896060032337139 1.6459929982587234 1.6763609320479751 1.7277112776678343 1.7634524186976124 1.8487713035340745 2.0439994879164862 2.1857410574467204 2.7968303536969223 3.5934260109538254 3.6204287021080588 3.6664606128877169 3.7299271082348828 3.8065339444619446 4.3106696622288805 + @CHECKOUT-I, Total execution time (CPU/WALL): 756.41/ 98.07 seconds. +--executable xvtran finished with status 0 in 98.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893509 + PPPH 51315257 + PPHH 6166124 + PHPH 3213691 + PHHH 773189 + HHHH 24655 + + TOTAL 168386425 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.015993459198 a.u. + E2(AA) = -0.350066296640 a.u. + E2(AB) = -1.552924773896 a.u. + E2(TOT) = -2.253057367177 a.u. + Total MP2 energy = -1828.269050826375 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 37 37]-0.05221 [ 19 19 123 123]-0.05221 [ 29 29 236 236]-0.04610 +[ 26 26 178 178]-0.04610 [ 26 29 178 236]-0.03959 [ 29 26 236 178]-0.03959 +[ 29 12 236 37] 0.03917 [ 12 29 37 236] 0.03917 [ 26 19 178 123] 0.03917 +[ 19 26 123 178] 0.03917 [ 19 12 123 37]-0.03713 [ 12 19 37 123]-0.03713 +[ 26 12 178 37] 0.03631 [ 12 26 37 178] 0.03631 [ 29 19 236 123] 0.03631 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7756940817. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 28.86/ 20.29 seconds. +--executable xintprc finished with status 0 in 20.48 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.253057367177 a.u. + The total correlation energy is -1.772849427802 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10782953E+00. + Largest element of DIIS residual : -0.10782953E+00. + The total correlation energy is -2.218610193016 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11569365E+00. + Largest element of DIIS residual : -0.43305751E-01. + The total correlation energy is -2.021526516720 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.44045436E-01. + Largest element of DIIS residual : -0.17451634E-01. + The total correlation energy is -2.025543604696 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17584647E-01. + Largest element of DIIS residual : -0.99455261E-02. + The total correlation energy is -2.052010567140 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.51963268E-02. + Largest element of DIIS residual : -0.46759725E-02. + The total correlation energy is -2.052705259144 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.41311587E-02. + Largest element of DIIS residual : -0.26625726E-02. + The total correlation energy is -2.052075772572 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14654663E-02. + Largest element of DIIS residual : -0.80265197E-03. + The total correlation energy is -2.053309486565 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56591725E-03. + Largest element of DIIS residual : -0.46370497E-03. + The total correlation energy is -2.053034971533 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.43264729E-03. + Largest element of DIIS residual : -0.18457073E-03. + The total correlation energy is -2.052903303366 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.24000563E-03. + Largest element of DIIS residual : -0.62175998E-04. + The total correlation energy is -2.053006462814 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.56707033E-04. + Largest element of DIIS residual : 0.48145041E-04. + The total correlation energy is -2.052960395683 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.44172012E-04. + Largest element of DIIS residual : -0.39962366E-04. + The total correlation energy is -2.052973526141 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.21728760E-04. + Largest element of DIIS residual : 0.17640338E-04. + The total correlation energy is -2.052981722628 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.20054188E-04. + Largest element of DIIS residual : 0.11236691E-04. + The total correlation energy is -2.052977613955 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.73470345E-05. + Largest element of DIIS residual : 0.62987055E-05. + The total correlation energy is -2.052976705212 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.58549316E-05. + Largest element of DIIS residual : 0.50985822E-05. + The total correlation energy is -2.052977867103 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.34981375E-05. + Largest element of DIIS residual : 0.29439781E-05. + The total correlation energy is -2.052974618577 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.12390858E-05. + Largest element of DIIS residual : 0.14648551E-05. + The total correlation energy is -2.052975847823 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12855158E-05. + Largest element of DIIS residual : 0.10347310E-05. + The total correlation energy is -2.052975204533 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11320416E-05. + Largest element of DIIS residual : 0.71515204E-06. + The total correlation energy is -2.052974722042 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.50841610E-06. + Largest element of DIIS residual : 0.25496068E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.052974561966 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13314 [ 29 236 ]-0.10429 [ 26 178 ]-0.10429 +[ 26 179 ]-0.07137 [ 29 237 ]-0.07137 [ 11 42 ] 0.06374 +[ 27 236 ]-0.05622 [ 22 178 ]-0.05622 [ 11 49 ]-0.05036 +[ 17 122 ] 0.04941 [ 22 179 ]-0.03942 [ 27 237 ]-0.03942 +[ 15 121 ] 0.03567 [ 8 36 ] 0.03567 [ 11 63 ] 0.03336 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3133092936. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 236 236]-0.03956 [ 26 26 178 178]-0.03956 [ 19 19 123 123]-0.03678 +[ 12 12 37 37]-0.03678 [ 29 11 236 46] 0.03002 [ 11 29 46 236] 0.03002 +[ 26 11 178 46] 0.03002 [ 11 26 46 178] 0.03002 [ 26 26 179 178]-0.02747 +[ 26 26 178 179]-0.02747 [ 29 29 237 236]-0.02747 [ 29 29 236 237]-0.02747 +[ 17 17 122 122]-0.02715 [ 29 26 236 178]-0.02697 [ 26 29 178 236]-0.02697 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7502044775. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.253057367177 -1828.269050826375 DIIS + 1 -1.772849427802 -1827.788842887000 DIIS + 2 -2.218610193016 -1828.234603652214 DIIS + 3 -2.021526516720 -1828.037519975918 DIIS + 4 -2.025543604696 -1828.041537063894 DIIS + 5 -2.052010567140 -1828.068004026338 DIIS + 6 -2.052705259144 -1828.068698718342 DIIS + 7 -2.052075772572 -1828.068069231770 DIIS + 8 -2.053309486565 -1828.069302945763 DIIS + 9 -2.053034971533 -1828.069028430731 DIIS + 10 -2.052903303366 -1828.068896762564 DIIS + 11 -2.053006462814 -1828.068999922012 DIIS + 12 -2.052960395683 -1828.068953854880 DIIS + 13 -2.052973526141 -1828.068966985339 DIIS + 14 -2.052981722628 -1828.068975181826 DIIS + 15 -2.052977613955 -1828.068971073153 DIIS + 16 -2.052976705212 -1828.068970164410 DIIS + 17 -2.052977867103 -1828.068971326301 DIIS + 18 -2.052974618577 -1828.068968077775 DIIS + 19 -2.052975847823 -1828.068969307021 DIIS + 20 -2.052975204533 -1828.068968663731 DIIS + 21 -2.052974561966 -1828.068968021164 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068968021164 + E(CCSD + T(CCSD)) = -1828.239817966390 + E(CCSD(T)) = -1828.201295558258 + @CHECKOUT-I, Total execution time (CPU/WALL): 234223.17/ 7437.51 seconds. +--executable xvcc finished with status 0 in 7437.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.64842211E-01. + Largest element of DIIS residual : 0.64842211E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.62104442E-01. + Largest element of DIIS residual : 0.97423212E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.93593572E-02. + Largest element of DIIS residual : 0.23398785E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22131906E-02. + Largest element of DIIS residual : 0.15534797E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.11817485E-02. + Largest element of DIIS residual : 0.73510803E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.73193359E-03. + Largest element of DIIS residual : 0.54927193E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.36574278E-03. + Largest element of DIIS residual : 0.24918418E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.19107414E-03. + Largest element of DIIS residual : 0.12768180E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.10548545E-03. + Largest element of DIIS residual : 0.70667805E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40455453E-04. + Largest element of DIIS residual : 0.25514411E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24692161E-04. + Largest element of DIIS residual : 0.16306209E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.75882974E-05. + Largest element of DIIS residual : -0.66564069E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.72139912E-05. + Largest element of DIIS residual : 0.36841298E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.26188916E-05. + Largest element of DIIS residual : -0.23899825E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.18672681E-05. + Largest element of DIIS residual : 0.12605329E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.92685377E-06. + Largest element of DIIS residual : 0.68163012E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5391.14/ 245.99 seconds. +--executable xlambda finished with status 0 in 246.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.015993459197944 0.0000000000D+00 + + + calling reload -8901214680508 -8901214680797 -8901214585060 -8901214501539 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000001052 + E(SCF)= -1826.015993459197944 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3740567024 -7112.3496677411 A1' A1 (1) + 2 2 -31.9504069667 -869.4147737559 A1' A1 (1) + 3 182 -27.4362399896 -746.5780454119 A2'' B2 (3) + 4 3 -27.4254382800 -746.2841159496 E' A1 (1) + 5 112 -27.4254382800 -746.2841159490 E' B1 (2) + 6 183 -20.6955342677 -563.1541176263 E B2 (3) + 7 4 -20.6955335864 -563.1540990867 E A1 (1) + 8 5 -20.6718208048 -562.5088414943 A1 (1) + 9 113 -20.6718205692 -562.5088350856 B1 (2) + 10 6 -20.6718205692 -562.5088350836 A1 (1) + 11 184 -11.4176400694 -310.6897814511 E B2 (3) + 12 7 -11.4176377318 -310.6897178426 E A1 (1) + 13 8 -11.4023713881 -310.2742995117 A1 (1) + 14 114 -11.4023667927 -310.2741744627 B1 (2) + 15 9 -11.4023667926 -310.2741744611 A1 (1) + 16 10 -4.1343489568 -112.5013545727 A1' A1 (1) + 17 185 -2.7232018080 -74.1020884741 A2'' B2 (3) + 18 11 -2.7104471658 -73.7550170135 E' A1 (1) + 19 115 -2.7104471658 -73.7550170131 E' B1 (2) + 20 12 -1.5314760797 -41.6735827713 A1' A1 (1) + 21 186 -1.5313875964 -41.6711750188 A2'' B2 (3) + 22 13 -1.5087710771 -41.0557482428 A1' A1 (1) + 23 116 -1.5085677142 -41.0502144564 E' B1 (2) + 24 14 -1.5085677142 -41.0502144547 E' A1 (1) + 25 15 -0.8681450449 -23.6234276632 A1' A1 (1) + 26 187 -0.8310722955 -22.6146268653 A2'' B2 (3) + 27 117 -0.8114421252 -22.0804627764 E' B1 (2) + 28 16 -0.8114421252 -22.0804627749 E' A1 (1) + 29 17 -0.8110328491 -22.0693258078 A1' A1 (1) + 30 18 -0.7321749403 -19.9234930175 A1' A1 (1) + 31 252 -0.6718915812 -18.2830994199 E'' A2 (4) + 32 188 -0.6718915812 -18.2830994195 E'' B2 (3) + 33 189 -0.6699303675 -18.2297320813 A2'' B2 (3) + 34 118 -0.6685595595 -18.1924304982 E' B1 (2) + 35 19 -0.6685595595 -18.1924304980 E' A1 (1) + 36 20 -0.6468726229 -17.6022989523 E' A1 (1) + 37 119 -0.6468726228 -17.6022989508 E' B1 (2) + 38 120 -0.6361745828 -17.3111904813 A2' B1 (2) + 39 253 -0.6295807451 -17.1317630365 E'' A2 (4) + 40 190 -0.6295807451 -17.1317630353 E'' B2 (3) + 41 21 -0.6257592204 -17.0277740636 E' A1 (1) + 42 121 -0.6257592204 -17.0277740636 E' B1 (2) + 43 22 -0.6078999084 -16.5417974768 A1' A1 (1) + 44 191 -0.6047262439 -16.4554376758 A2'' B2 (3) + 45 254 -0.4843845081 -13.1807725627 E'' A2 (4) + 46 192 -0.4843845081 -13.1807725627 E'' B2 (3) + 47 23 -0.3493138441 -9.5053129386 E' A1 (1) + 48 122 -0.3493138438 -9.5053129318 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0216275179 0.5885146829 A1' A1 (1) + 50 193 0.0288082971 0.7839136163 A2'' B2 (3) + 51 123 0.0301632478 0.8207836995 E' B1 (2) + 52 25 0.0301632478 0.8207836995 E' A1 (1) + 53 26 0.0798687415 2.1733389463 E' A1 (1) + 54 124 0.0798687415 2.1733389475 E' B1 (2) + 55 255 0.0803247251 2.1857468901 E'' A2 (4) + 56 194 0.0803247251 2.1857468904 E'' B2 (3) + 57 27 0.0817431994 2.2243455403 A1' A1 (1) + 58 28 0.0911406850 2.4800641235 A1' A1 (1) + 59 195 0.1001043188 2.7239769977 E'' B2 (3) + 60 256 0.1001043188 2.7239769978 E'' A2 (4) + 61 196 0.1004715238 2.7339691542 A2'' B2 (3) + 62 29 0.1086925480 2.9576745956 E' A1 (1) + 63 125 0.1086925480 2.9576745969 E' B1 (2) + 64 30 0.1232301776 3.3532636095 E' A1 (1) + 65 126 0.1232301776 3.3532636096 E' B1 (2) + 66 197 0.1290567308 3.5118121819 A2'' B2 (3) + 67 127 0.1294432060 3.5223287082 A2' B1 (2) + 68 198 0.1302671878 3.5447503929 A2'' B2 (3) + 69 31 0.1360600865 3.7023831795 E' A1 (1) + 70 128 0.1360600866 3.7023831813 E' B1 (2) + 71 32 0.1362971264 3.7088333636 A1' A1 (1) + 72 33 0.1436948250 3.9101349747 E' A1 (1) + 73 129 0.1436948250 3.9101349750 E' B1 (2) + 74 199 0.1438010698 3.9130260447 E'' B2 (3) + 75 257 0.1438010698 3.9130260448 E'' A2 (4) + 76 130 0.1509617569 4.1078782469 A2' B1 (2) + 77 34 0.1749410773 4.7603887279 A1' A1 (1) + 78 35 0.1794444199 4.8829309083 E' A1 (1) + 79 131 0.1794444199 4.8829309087 E' B1 (2) + 80 200 0.1827652583 4.9732955145 E'' B2 (3) + 81 258 0.1827652583 4.9732955146 E'' A2 (4) + 82 259 0.2047536168 5.5716291695 E'' A2 (4) + 83 201 0.2047536168 5.5716291698 E'' B2 (3) + 84 202 0.2074268418 5.6443713202 A2'' B2 (3) + 85 36 0.2214860666 6.0269422763 A1' A1 (1) + 86 37 0.2332656548 6.3474811661 E' A1 (1) + 87 132 0.2332656548 6.3474811664 E' B1 (2) + 88 38 0.2488223654 6.7708007827 A1' A1 (1) + 89 39 0.2534170939 6.8958297024 E' A1 (1) + 90 133 0.2534170941 6.8958297078 E' B1 (2) + 91 203 0.2748506201 7.4790656025 A2'' B2 (3) + 92 40 0.2986584277 8.1269089810 A1' A1 (1) + 93 134 0.3162640221 8.6059815603 E' B1 (2) + 94 41 0.3162640222 8.6059815638 E' A1 (1) + 95 204 0.3178903318 8.6502356982 A2'' B2 (3) + 96 42 0.3397068820 9.2438942097 E' A1 (1) + 97 135 0.3397068820 9.2438942100 E' B1 (2) + 98 43 0.3454388165 9.3998680769 A1' A1 (1) + 99 260 0.3468827297 9.4391589539 E'' A2 (4) + 100 205 0.3468827298 9.4391589541 E'' B2 (3) + 101 44 0.3515383645 9.5658452166 A1' A1 (1) + 102 206 0.3532867960 9.6134224556 A2'' B2 (3) + 103 136 0.3558329129 9.6827058180 A2' B1 (2) + 104 207 0.3688282803 10.0363277428 E'' B2 (3) + 105 261 0.3688282803 10.0363277434 E'' A2 (4) + 106 137 0.3840680227 10.4510222180 E' B1 (2) + 107 45 0.3840680228 10.4510222209 E' A1 (1) + 108 46 0.4176666337 11.3652869024 A1' A1 (1) + 109 208 0.4189813605 11.4010624370 E'' B2 (3) + 110 262 0.4189813605 11.4010624379 E'' A2 (4) + 111 138 0.4611062363 12.5473385837 E' B1 (2) + 112 47 0.4611062364 12.5473385866 E' A1 (1) + 113 48 0.4855786986 13.2132681383 A1' A1 (1) + 114 263 0.4921308439 13.3915610751 A1'' A2 (4) + 115 49 0.5000758964 13.6077569466 E' A1 (1) + 116 139 0.5000758967 13.6077569548 E' B1 (2) + 117 209 0.5076405142 13.8136006616 A2'' B2 (3) + 118 264 0.5109167355 13.9027511760 E'' A2 (4) + 119 210 0.5109167355 13.9027511763 E'' B2 (3) + 120 50 0.5111946009 13.9103122757 A1' A1 (1) + 121 140 0.5569055839 15.1541713607 E' B1 (2) + 122 51 0.5569055839 15.1541713610 E' A1 (1) + 123 141 0.5814471309 15.8219808062 E' B1 (2) + 124 52 0.5814471311 15.8219808118 E' A1 (1) + 125 211 0.5914742847 16.0948335334 A2'' B2 (3) + 126 212 0.6073287166 16.5262545577 E'' B2 (3) + 127 265 0.6073287166 16.5262545583 E'' A2 (4) + 128 142 0.6116242228 16.6431412236 E' B1 (2) + 129 53 0.6116242230 16.6431412292 E' A1 (1) + 130 54 0.6221349671 16.9291531160 A1' A1 (1) + 131 55 0.6750329137 18.3685794215 A1' A1 (1) + 132 213 0.6752167857 18.3735828329 A2'' B2 (3) + 133 143 0.6770711115 18.4240416033 A2' B1 (2) + 134 56 0.6922798458 18.8378923036 E' A1 (1) + 135 144 0.6922798461 18.8378923114 E' B1 (2) + 136 266 0.7259888842 19.7551618726 E'' A2 (4) + 137 214 0.7259888842 19.7551618727 E'' B2 (3) + 138 57 0.7409495403 20.1622620215 A1' A1 (1) + 139 145 0.7708421136 20.9756802932 E' B1 (2) + 140 58 0.7708421136 20.9756802934 E' A1 (1) + 141 215 0.7844888521 21.3470269279 A2'' B2 (3) + 142 267 0.7927105390 21.5707504016 E'' A2 (4) + 143 216 0.7927105390 21.5707504019 E'' B2 (3) + 144 146 0.8548067782 23.2604749737 E' B1 (2) + 145 59 0.8548067785 23.2604749821 E' A1 (1) + 146 60 0.8681671451 23.6240290417 A1' A1 (1) + 147 217 0.8897996952 24.2126806545 A2'' B2 (3) + 148 61 0.9196754441 25.0256411134 A1' A1 (1) + 149 147 0.9388904072 25.5485068420 E' B1 (2) + 150 62 0.9388904073 25.5485068431 E' A1 (1) + 151 63 0.9480425007 25.7975479650 A1' A1 (1) + 152 268 0.9538120463 25.9545452840 E'' A2 (4) + 153 218 0.9538120463 25.9545452845 E'' B2 (3) + 154 64 1.0226789438 27.8285088357 E' A1 (1) + 155 148 1.0226789438 27.8285088357 E' B1 (2) + 156 149 1.0293424685 28.0098325601 A2' B1 (2) + 157 150 1.0786352372 29.3511569882 E' B1 (2) + 158 65 1.0786352380 29.3511570101 E' A1 (1) + 159 66 1.0979254809 29.8760712047 A1' A1 (1) + 160 219 1.1031813385 30.0190903607 A2'' B2 (3) + 161 220 1.1151980123 30.3460806799 E'' B2 (3) + 162 269 1.1151980123 30.3460806801 E'' A2 (4) + 163 270 1.1262088908 30.6457019148 A1'' A2 (4) + 164 221 1.1535563824 31.3898649937 A2'' B2 (3) + 165 67 1.1575296771 31.4979838394 A1' A1 (1) + 166 68 1.1639716654 31.6732792535 E' A1 (1) + 167 151 1.1639716654 31.6732792536 E' B1 (2) + 168 152 1.1850802748 32.2476737168 E' B1 (2) + 169 69 1.1850802750 32.2476737219 E' A1 (1) + 170 153 1.1927999205 32.4577359568 A2' B1 (2) + 171 271 1.2024948797 32.7215492092 E'' A2 (4) + 172 222 1.2024948798 32.7215492097 E'' B2 (3) + 173 223 1.2547420207 34.1432661926 E'' B2 (3) + 174 272 1.2547420207 34.1432661927 E'' A2 (4) + 175 224 1.2793951136 34.8141109570 E'' B2 (3) + 176 273 1.2793951137 34.8141109577 E'' A2 (4) + 177 154 1.2972500861 35.2999694573 E' B1 (2) + 178 70 1.2972500861 35.2999694588 E' A1 (1) + 179 225 1.3198510458 35.9149728378 A2'' B2 (3) + 180 274 1.3518929063 36.7868761893 E'' A2 (4) + 181 226 1.3518929063 36.7868761898 E'' B2 (3) + 182 71 1.3564362891 36.9105079201 A1' A1 (1) + 183 227 1.3644336038 37.1281259161 A2'' B2 (3) + 184 72 1.3905786307 37.8395682681 E' A1 (1) + 185 155 1.3905786308 37.8395682713 E' B1 (2) + 186 73 1.4173390140 38.5677553171 A1' A1 (1) + 187 228 1.4344522337 39.0334296990 A2'' B2 (3) + 188 156 1.4382227571 39.1360308569 E' B1 (2) + 189 74 1.4382227571 39.1360308578 E' A1 (1) + 190 157 1.4643021483 39.8456871712 E' B1 (2) + 191 75 1.4643021489 39.8456871858 E' A1 (1) + 192 275 1.4896060032 40.5342400689 E'' A2 (4) + 193 229 1.4896060033 40.5342400695 E'' B2 (3) + 194 76 1.5036705028 40.9169545592 A1' A1 (1) + 195 158 1.5516287528 42.2219648861 E' B1 (2) + 196 77 1.5516287529 42.2219648883 E' A1 (1) + 197 159 1.5657410475 42.6059799495 A2' B1 (2) + 198 78 1.5951291333 43.4056704175 A1' A1 (1) + 199 160 1.6355112506 44.5045236940 E' B1 (2) + 200 79 1.6355112507 44.5045236988 E' A1 (1) + 201 276 1.6459929983 44.7897465493 A1'' A2 (4) + 202 230 1.6763609320 45.6161000385 E'' B2 (3) + 203 277 1.6763609320 45.6161000387 E'' A2 (4) + 204 80 1.6933140407 46.0774175782 A1' A1 (1) + 205 81 1.7032115996 46.3467438472 E' A1 (1) + 206 161 1.7032115997 46.3467438496 E' B1 (2) + 207 278 1.7277112777 47.0134139811 E'' A2 (4) + 208 231 1.7277112777 47.0134139815 E'' B2 (3) + 209 232 1.7376478935 47.2838030434 A2'' B2 (3) + 210 162 1.7460777296 47.5131905457 E' B1 (2) + 211 82 1.7460777299 47.5131905552 E' A1 (1) + 212 233 1.7634524187 47.9859798727 E'' B2 (3) + 213 279 1.7634524187 47.9859798728 E'' A2 (4) + 214 234 1.8487713035 50.3076247593 E'' B2 (3) + 215 280 1.8487713035 50.3076247594 E'' A2 (4) + 216 83 1.8730273463 50.9676652393 A1' A1 (1) + 217 163 1.8771199431 51.0790304594 A2' B1 (2) + 218 164 1.8780618157 51.1046601164 E' B1 (2) + 219 84 1.8780618160 51.1046601231 E' A1 (1) + 220 235 1.9170165081 52.1646711873 A2'' B2 (3) + 221 165 1.9660971611 53.5002236526 E' B1 (2) + 222 85 1.9660971619 53.5002236728 E' A1 (1) + 223 166 2.0025045982 54.4909203807 E' B1 (2) + 224 86 2.0025045983 54.4909203836 E' A1 (1) + 225 281 2.0439994879 55.6200537351 E'' A2 (4) + 226 236 2.0439994879 55.6200537355 E'' B2 (3) + 227 237 2.0941244286 56.9840227145 A2'' B2 (3) + 228 87 2.1620795344 58.8331751510 A1' A1 (1) + 229 282 2.1857410574 59.4770379273 E'' A2 (4) + 230 238 2.1857410575 59.4770379278 E'' B2 (3) + 231 88 2.2588695657 61.4669658024 A1' A1 (1) + 232 167 2.3269706578 63.3200907300 E' B1 (2) + 233 89 2.3269706636 63.3200908866 E' A1 (1) + 234 239 2.3336511828 63.5018770568 A2'' B2 (3) + 235 168 2.3865601830 64.9416041469 E' B1 (2) + 236 90 2.3865601835 64.9416041605 E' A1 (1) + 237 91 2.4814037475 67.5224287446 A1' A1 (1) + 238 169 2.5554790131 69.5381191964 E' B1 (2) + 239 92 2.5554790151 69.5381192510 E' A1 (1) + 240 170 2.6377213466 71.7760468645 A2' B1 (2) + 241 240 2.7497440832 74.8243404992 A2'' B2 (3) + 242 171 2.7645892453 75.2282978979 E' B1 (2) + 243 93 2.7645892475 75.2282979580 E' A1 (1) + 244 283 2.7968303537 76.1056230592 E'' A2 (4) + 245 241 2.7968303537 76.1056230593 E'' B2 (3) + 246 94 2.9336721975 79.8292789355 A1' A1 (1) + 247 242 2.9502407258 80.2801315112 A2'' B2 (3) + 248 95 3.0926596976 84.1555487560 A1' A1 (1) + 249 96 3.1270976726 85.0926536997 E' A1 (1) + 250 172 3.1270976728 85.0926537026 E' B1 (2) + 251 97 3.1771517189 86.4546935441 A1' A1 (1) + 252 98 3.2593534167 88.6915154570 A1' A1 (1) + 253 243 3.3037666025 89.9000596844 A2'' B2 (3) + 254 284 3.5934260110 97.7820929036 A1'' A2 (4) + 255 173 3.6142163966 98.3478280582 E' B1 (2) + 256 99 3.6142163966 98.3478280582 E' A1 (1) + 257 244 3.6204287021 98.5168734849 E'' B2 (3) + 258 285 3.6204287021 98.5168734854 E'' A2 (4) + 259 245 3.6664606128 99.7694654572 E'' B2 (3) + 260 286 3.6664606129 99.7694654583 E'' A2 (4) + 261 174 3.6707039074 99.8849313734 E' B1 (2) + 262 100 3.6707039075 99.8849313756 E' A1 (1) + 263 175 3.6944123602 100.5300711705 E' B1 (2) + 264 101 3.6944123603 100.5300711725 E' A1 (1) + 265 102 3.7222266174 101.2869355873 A1' A1 (1) + 266 287 3.7299271082 101.4964765962 E'' A2 (4) + 267 246 3.7299271082 101.4964765963 E'' B2 (3) + 268 103 3.7765219337 102.7643862578 E' A1 (1) + 269 176 3.7765219338 102.7643862583 E' B1 (2) + 270 247 3.7783518325 102.8141803352 A2'' B2 (3) + 271 288 3.8065339445 103.5810545879 E'' A2 (4) + 272 248 3.8065339445 103.5810545892 E'' B2 (3) + 273 177 3.8418922751 104.5432036792 A2' B1 (2) + 274 178 3.8593119346 105.0172167116 E' B1 (2) + 275 104 3.8593119346 105.0172167120 E' A1 (1) + 276 105 3.9093074280 106.3776632516 A1' A1 (1) + 277 106 4.1552889019 113.0711594462 A1' A1 (1) + 278 249 4.1619708777 113.2529852518 A2'' B2 (3) + 279 179 4.1947392172 114.1446571029 E' B1 (2) + 280 107 4.1947392175 114.1446571101 E' A1 (1) + 281 108 4.2816249175 116.5089372057 A1' A1 (1) + 282 250 4.3106696622 117.2992848889 E'' B2 (3) + 283 289 4.3106696622 117.2992848897 E'' A2 (4) + 284 109 4.6367919024 126.1735222022 A1' A1 (1) + 285 180 4.6721334661 127.1352150420 A2' B1 (2) + 286 181 4.7520836591 129.3107703974 E' B1 (2) + 287 110 4.7520836592 129.3107703997 E' A1 (1) + 288 111 4.9082090083 133.5591571332 A1' A1 (1) + 289 251 4.9650887382 135.1069332691 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 16.65/ 2.65 seconds. +--executable xvscf finished with status 0 in 2.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24247647 AO integrals were read. + 25770720 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43036097 AO integrals were read. + 45350646 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83722971 AO integrals were read. + 88352581 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58849131 AO integrals were read. + 61998636 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3740567 1 146 0.2332657 2 + 2 -31.9504070 1 147 0.2534171 2 + 3 -27.4254383 1 148 0.3162640 2 + 4 -20.6955336 1 149 0.3397069 2 + 5 -20.6718208 1 150 0.3558329 2 + 6 -20.6718206 1 151 0.3840680 2 + 7 -11.4176377 1 152 0.4611062 2 + 8 -11.4023714 1 153 0.5000759 2 + 9 -11.4023668 1 154 0.5569056 2 + 10 -4.1343490 1 155 0.5814471 2 + 11 -2.7104472 1 156 0.6116242 2 + 12 -1.5314761 1 157 0.6770711 2 + 13 -1.5087711 1 158 0.6922798 2 + 14 -1.5085677 1 159 0.7708421 2 + 15 -0.8681450 1 160 0.8548068 2 + 16 -0.8114421 1 161 0.9388904 2 + 17 -0.8110328 1 162 1.0226789 2 + 18 -0.7321749 1 163 1.0293425 2 + 19 -0.6685596 1 164 1.0786352 2 + 20 -0.6468726 1 165 1.1639717 2 + 21 -0.6257592 1 166 1.1850803 2 + 22 -0.6078999 1 167 1.1927999 2 + 23 -0.3493138 1 168 1.2972501 2 + 24 -27.4254383 2 169 1.3905786 2 + 25 -20.6718206 2 170 1.4382228 2 + 26 -11.4023668 2 171 1.4643021 2 + 27 -2.7104472 2 172 1.5516288 2 + 28 -1.5085677 2 173 1.5657410 2 + 29 -0.8114421 2 174 1.6355113 2 + 30 -0.6685596 2 175 1.7032116 2 + 31 -0.6468726 2 176 1.7460777 2 + 32 -0.6361746 2 177 1.8771199 2 + 33 -0.6257592 2 178 1.8780618 2 + 34 -0.3493138 2 179 1.9660972 2 + 35 -27.4362400 3 180 2.0025046 2 + 36 -20.6955343 3 181 2.3269707 2 + 37 -11.4176401 3 182 2.3865602 2 + 38 -2.7232018 3 183 2.5554790 2 + 39 -1.5313876 3 184 2.6377213 2 + 40 -0.8310723 3 185 2.7645892 2 + 41 -0.6718916 3 186 3.1270977 2 + 42 -0.6699304 3 187 3.6142164 2 + 43 -0.6295807 3 188 3.6707039 2 + 44 -0.6047262 3 189 3.6944124 2 + 45 -0.4843845 3 190 3.7765219 2 + 46 -0.6718916 4 191 3.8418923 2 + 47 -0.6295807 4 192 3.8593119 2 + 48 -0.4843845 4 193 4.1947392 2 + 49 0.0216275 1 194 4.6721335 2 + 50 0.0301632 1 195 4.7520837 2 + 51 0.0798687 1 196 0.0288083 3 + 52 0.0817432 1 197 0.0803247 3 + 53 0.0911407 1 198 0.1001043 3 + 54 0.1086925 1 199 0.1004715 3 + 55 0.1232302 1 200 0.1290567 3 + 56 0.1360601 1 201 0.1302672 3 + 57 0.1362971 1 202 0.1438011 3 + 58 0.1436948 1 203 0.1827653 3 + 59 0.1749411 1 204 0.2047536 3 + 60 0.1794444 1 205 0.2074268 3 + 61 0.2214861 1 206 0.2748506 3 + 62 0.2332657 1 207 0.3178903 3 + 63 0.2488224 1 208 0.3468827 3 + 64 0.2534171 1 209 0.3532868 3 + 65 0.2986584 1 210 0.3688283 3 + 66 0.3162640 1 211 0.4189814 3 + 67 0.3397069 1 212 0.5076405 3 + 68 0.3454388 1 213 0.5109167 3 + 69 0.3515384 1 214 0.5914743 3 + 70 0.3840680 1 215 0.6073287 3 + 71 0.4176666 1 216 0.6752168 3 + 72 0.4611062 1 217 0.7259889 3 + 73 0.4855787 1 218 0.7844889 3 + 74 0.5000759 1 219 0.7927105 3 + 75 0.5111946 1 220 0.8897997 3 + 76 0.5569056 1 221 0.9538120 3 + 77 0.5814471 1 222 1.1031813 3 + 78 0.6116242 1 223 1.1151980 3 + 79 0.6221350 1 224 1.1535564 3 + 80 0.6750329 1 225 1.2024949 3 + 81 0.6922798 1 226 1.2547420 3 + 82 0.7409495 1 227 1.2793951 3 + 83 0.7708421 1 228 1.3198510 3 + 84 0.8548068 1 229 1.3518929 3 + 85 0.8681671 1 230 1.3644336 3 + 86 0.9196754 1 231 1.4344522 3 + 87 0.9388904 1 232 1.4896060 3 + 88 0.9480425 1 233 1.6763609 3 + 89 1.0226789 1 234 1.7277113 3 + 90 1.0786352 1 235 1.7376479 3 + 91 1.0979255 1 236 1.7634524 3 + 92 1.1575297 1 237 1.8487713 3 + 93 1.1639717 1 238 1.9170165 3 + 94 1.1850803 1 239 2.0439995 3 + 95 1.2972501 1 240 2.0941244 3 + 96 1.3564363 1 241 2.1857411 3 + 97 1.3905786 1 242 2.3336512 3 + 98 1.4173390 1 243 2.7497441 3 + 99 1.4382228 1 244 2.7968304 3 + 100 1.4643021 1 245 2.9502407 3 + 101 1.5036705 1 246 3.3037666 3 + 102 1.5516288 1 247 3.6204287 3 + 103 1.5951291 1 248 3.6664606 3 + 104 1.6355113 1 249 3.7299271 3 + 105 1.6933140 1 250 3.7783518 3 + 106 1.7032116 1 251 3.8065339 3 + 107 1.7460777 1 252 4.1619709 3 + 108 1.8730273 1 253 4.3106697 3 + 109 1.8780618 1 254 4.9650887 3 + 110 1.9660972 1 255 0.0803247 4 + 111 2.0025046 1 256 0.1001043 4 + 112 2.1620795 1 257 0.1438011 4 + 113 2.2588696 1 258 0.1827653 4 + 114 2.3269707 1 259 0.2047536 4 + 115 2.3865602 1 260 0.3468827 4 + 116 2.4814037 1 261 0.3688283 4 + 117 2.5554790 1 262 0.4189814 4 + 118 2.7645892 1 263 0.4921308 4 + 119 2.9336722 1 264 0.5109167 4 + 120 3.0926597 1 265 0.6073287 4 + 121 3.1270977 1 266 0.7259889 4 + 122 3.1771517 1 267 0.7927105 4 + 123 3.2593534 1 268 0.9538120 4 + 124 3.6142164 1 269 1.1151980 4 + 125 3.6707039 1 270 1.1262089 4 + 126 3.6944124 1 271 1.2024949 4 + 127 3.7222266 1 272 1.2547420 4 + 128 3.7765219 1 273 1.2793951 4 + 129 3.8593119 1 274 1.3518929 4 + 130 3.9093074 1 275 1.4896060 4 + 131 4.1552889 1 276 1.6459930 4 + 132 4.1947392 1 277 1.6763609 4 + 133 4.2816249 1 278 1.7277113 4 + 134 4.6367919 1 279 1.7634524 4 + 135 4.7520837 1 280 1.8487713 4 + 136 4.9082090 1 281 2.0439995 4 + 137 0.0301632 2 282 2.1857411 4 + 138 0.0798687 2 283 2.7968304 4 + 139 0.1086925 2 284 3.5934260 4 + 140 0.1232302 2 285 3.6204287 4 + 141 0.1294432 2 286 3.6664606 4 + 142 0.1360601 2 287 3.7299271 4 + 143 0.1436948 2 288 3.8065339 4 + 144 0.1509618 2 289 4.3106697 4 + 145 0.1794444 2 +------------------------------------------------------------------------ + -261.37405670235421 -31.950406966662264 -27.425438279982533 -20.695533586385206 -20.671820804753953 -20.671820569165625 -11.417637731811423 -11.402371388132526 -11.402366792606941 -4.1343489567925218 -2.7104471657805007 -1.5314760796516438 -1.5087710771379585 -1.5085677141530420 -0.86814504488688449 -0.81144212516921188 -0.81103284913536233 -0.73217494034134134 -0.66855955945085188 -0.64687262288401726 -0.62575922044440502 -0.60789990841785835 -0.34931384409631272 -27.425438279957973 -20.671820569238996 -11.402366792667925 -2.7104471657668112 -1.5085677142157619 -0.81144212522506953 -0.66855955946110923 -0.64687262283204783 -0.63617458277816807 -0.62575922044434973 -0.34931384384633857 -27.436239989616460 -20.695534267703366 -11.417640069378837 -2.7232018080378309 -1.5313875963672867 -0.83107229547505845 -0.67189158121039139 -0.66993036749657542 -0.62958074506745743 -0.60472624393556040 -0.48438450809101158 -0.67189158122322312 -0.62958074511080808 -0.48438450809145189 2.1627517947710728E-002 3.0163247764618657E-002 7.9868741488628658E-002 8.1743199439867756E-002 9.1140685022804882E-002 0.10869254797077592 0.12323017761561958 0.13606008651218074 0.13629712642958822 0.14369482496478639 0.17494107734045861 0.17944441987826432 0.22148606660974457 0.23326565477355352 0.24882236537613339 0.25341709390532624 0.29865842767000139 0.31626402220365146 0.33970688199743815 0.34543881649470981 0.35153836451472759 0.38406802282880409 0.41766663367953399 0.46110623639267018 0.48557869859530717 0.50007589642055439 0.51119460085013702 0.55690558389799993 0.58144713112244073 0.61162422301672115 0.62213496709048166 0.67503291367148199 0.69227984578003054 0.74094954031092330 0.77084211357750976 0.85480677847991782 0.86816714514129745 0.91967544411743973 0.93889040727991335 0.94804250066272588 1.0226789438311727 1.0786352380051116 1.0979254808744656 1.1575296770597920 1.1639716653826471 1.1850802749661031 1.2972500861081622 1.3564362890910220 1.3905786307117867 1.4173390139760751 1.4382227570913122 1.4643021488501615 1.5036705028093151 1.5516287528527297 1.5951291332545103 1.6355112507346665 1.6933140407024152 1.7032115995700814 1.7460777299267805 1.8730273463173155 1.8780618159651763 1.9660971618512553 2.0025045982646210 2.1620795343668568 2.2588695656819611 2.3269706635576988 2.3865601835035664 2.4814037475434190 2.5554790151168030 2.7645892475276654 2.9336721974773958 3.0926596975575027 3.1270976726477056 3.1771517189420124 3.2593534166677824 3.6142163965921634 3.6707039075271304 3.6944123602510617 3.7222266173829932 3.7765219337495455 3.8593119345770237 3.9093074279928794 4.1552889018584986 4.1947392174881104 4.2816249175239784 4.6367919024008728 4.7520836592121611 4.9082090083379004 3.0163247764550274E-002 7.9868741531544038E-002 0.10869254801846392 0.12323017761930381 0.12944320604266588 0.13606008657926866 0.14369482497615232 0.15096175694373909 0.17944441989463639 0.23326565478307551 0.25341709410397495 0.31626402207327275 0.33970688200918625 0.35583291285276342 0.38406802272329466 0.46110623628420483 0.50007589672142738 0.55690558388490508 0.58144713091658218 0.61162422281050488 0.67707111147257593 0.69227984606595405 0.77084211356830679 0.85480677817171657 0.93889040723997830 1.0226789438316022 1.0293424684924946 1.0786352372018395 1.1639716653860763 1.1850802747809552 1.1927999205221289 1.2972500860525984 1.3905786308284867 1.4382227570563493 1.4643021483147596 1.5516287527689359 1.5657410475326481 1.6355112505592622 1.7032115996570363 1.7460777295763623 1.8771199430954117 1.8780618157170241 1.9660971611094737 2.0025045981554777 2.3269706578018186 2.3865601830042995 2.5554790131098311 2.6377213465910816 2.7645892453203009 3.1270976727561255 3.6142163965891516 3.6707039074448775 3.6944123601789625 3.7765219337693829 3.8418922750996245 3.8593119345619398 4.1947392172224793 4.6721334660992371 4.7520836591270186 2.8808297056573229E-002 8.0324725071346262E-002 0.10010431875811530 0.10047152377268181 0.12905673078991078 0.13026718784657151 0.14380106983891050 0.18276525825225107 0.20475361681776844 0.20742684181927548 0.27485062014695233 0.31789033181469517 0.34688272975206225 0.35328679598138718 0.36882828025648390 0.41898136046079693 0.50764051421173206 0.51091673554067352 0.59147428474373609 0.60732871661585963 0.67521678566689880 0.72598888422062713 0.78448885211443820 0.79271053899842259 0.88979969517104207 0.95381204633930461 1.1031813384643665 1.1151980123098895 1.1535563823521193 1.2024948797599631 1.2547420206709865 1.2793951136257278 1.3198510457877179 1.3518929063258582 1.3644336037730780 1.4344522336555614 1.4896060032550673 1.6763609320398933 1.7277112776822310 1.7376478934687249 1.7634524186939839 1.8487713035299573 1.9170165081449040 2.0439994879310648 2.0941244286208556 2.1857410574658966 2.3336511827902209 2.7497440831750355 2.7968303537003023 2.9502407257692891 3.3037666024882673 3.6204287020892849 3.6664606128486823 3.7299271082375562 3.7783518325361651 3.8065339445117123 4.1619708776643849 4.3106696621996923 4.9650887381584541 8.0324725058399632E-002 0.10010431876007680 0.14380106984089769 0.18276525825432546 0.20475361680783877 0.34688272974242873 0.36882828027662523 0.41898136049434670 0.49213084385456896 0.51091673552987349 0.60732871663915100 0.72598888421712804 0.79271053898807609 0.95381204631995764 1.1151980123166150 1.1262088907537262 1.2024948797423407 1.2547420206763342 1.2793951136539334 1.3518929063072087 1.4896060032337139 1.6459929982587234 1.6763609320479751 1.7277112776678343 1.7634524186976124 1.8487713035340745 2.0439994879164862 2.1857410574467204 2.7968303536969223 3.5934260109538254 3.6204287021080588 3.6664606128877169 3.7299271082348828 3.8065339444619446 4.3106696622288805 + @CHECKOUT-I, Total execution time (CPU/WALL): 844.92/ 109.81 seconds. +--executable xvtran finished with status 0 in 109.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893509 + PPPH 85137476 + PPHH 17007178 + PHPH 8736980 + PHHH 3512035 + HHHH 185405 + + TOTAL 221472583 + @CHECKOUT-I, Total execution time (CPU/WALL): 26.76/ 23.50 seconds. +--executable xintprc finished with status 0 in 23.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.17/ 7.17 seconds. +--executable xfillfc finished with status 0 in 7.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00133 2.00114 2.00114 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98249 1.98230 1.98228 1.98228 1.98221 + 1.96291 1.96260 1.96254 1.96254 1.96208 1.95517 1.93878 1.93878 + 1.93860 1.93796 1.93796 1.93723 1.93723 1.93584 1.93161 1.93161 + 1.93123 1.93123 1.92824 1.91602 1.89808 1.89808 1.87611 1.87611 + 0.11962 0.11962 0.10692 0.10692 0.07921 0.07889 0.07522 0.07492 + 0.07492 0.06393 0.06393 0.02788 0.02638 0.02638 0.02596 0.02404 + 0.02286 0.02286 0.02002 0.01810 0.01810 0.01548 0.01302 0.01302 + 0.01252 0.01252 0.01227 0.01144 0.01144 0.01042 0.00947 0.00947 + 0.00925 0.00925 0.00884 0.00881 0.00876 0.00876 0.00859 0.00859 + 0.00821 0.00821 0.00819 0.00819 0.00776 0.00766 0.00764 0.00714 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00622 + 0.00622 0.00590 0.00590 0.00536 0.00529 0.00529 0.00522 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00410 0.00390 0.00390 0.00334 + 0.00334 0.00315 0.00306 0.00306 0.00298 0.00275 0.00255 0.00255 + 0.00248 0.00248 0.00233 0.00231 0.00231 0.00228 0.00212 0.00212 + 0.00204 0.00204 0.00200 0.00171 0.00156 0.00156 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00128 0.00126 0.00126 0.00126 0.00126 + 0.00120 0.00120 0.00104 0.00103 0.00101 0.00098 0.00098 0.00089 + 0.00089 0.00075 0.00075 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00046 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00042 0.00042 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1243.83/ 140.66 seconds. +--executable xdens finished with status 0 in 140.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 59.39/ 42.35 seconds. +--executable xanti finished with status 0 in 42.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1010.26/ 33.71 seconds. +--executable xbcktrn finished with status 0 in 33.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000002 + C #2 y -2.9946416596 + C #2 z 0.0000000000 + C #3 x -2.6365164190 + C #3 z -1.5221934644 + C #4 z 1.5221934640 + O #5 y 3.5296454926 + O #5 z -0.0000000000 + O #6 x 3.0276959288 + O #6 z 1.7480410596 + O #7 z -1.7480410594 + + + FE#1 0.0000000000 0.0000000000 0.0000000002 + C #2 1 0.0000000000 -1.4973208298 0.0000000000 + C #2 2 0.0000000000 1.4973208298 0.0000000000 + C #3 1 -1.3182582095 0.0000000000 -0.7610967322 + C #3 2 1.3182582095 0.0000000000 -0.7610967322 + C #4 0.0000000000 0.0000000000 1.5221934640 + O #5 1 0.0000000000 1.7648227463 -0.0000000000 + O #5 2 0.0000000000 -1.7648227463 -0.0000000000 + O #6 1 1.5138479644 0.0000000000 0.8740205298 + O #6 2 -1.5138479644 0.0000000000 0.8740205298 + O #7 0.0000000000 0.0000000000 -1.7480410594 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000128 + C #2 y 2.7776815657 + C #2 z -0.0000000060 + C #3 x 1.6093452572 + C #3 z 0.9291559330 + C #4 z -0.9291559092 + O #5 y -122.4918414540 + O #5 z 0.0000000013 + O #6 x -105.4165656772 + O #6 z -60.8622825737 + O #7 z 60.8622825674 + + + FE#1 0.0000000000 0.0000000000 -0.0000000128 + C #2 1 0.0000000000 1.3888407829 -0.0000000030 + C #2 2 0.0000000000 -1.3888407829 -0.0000000030 + C #3 1 0.8046726286 0.0000000000 0.4645779665 + C #3 2 -0.8046726286 0.0000000000 0.4645779665 + C #4 0.0000000000 0.0000000000 -0.9291559092 + O #5 1 0.0000000000 -61.2459207270 0.0000000006 + O #5 2 0.0000000000 61.2459207270 0.0000000006 + O #6 1 -52.7082828386 0.0000000000 -30.4311412868 + O #6 2 52.7082828386 0.0000000000 -30.4311412868 + O #7 0.0000000000 0.0000000000 60.8622825674 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000005 + C #2 y -2.2636380235 + C #2 z 0.0000000002 + C #3 x -1.9084270028 + C #3 z -1.1018308442 + C #4 z 1.1018308434 + O #5 y 1.6281215453 + O #5 z -0.0000000000 + O #6 x 1.4308737083 + O #6 z 0.8261153207 + O #7 z -0.8261153205 + + + FE#1 0.0000000000 0.0000000000 0.0000000005 + C #2 1 0.0000000000 -1.1318190117 0.0000000001 + C #2 2 0.0000000000 1.1318190117 0.0000000001 + C #3 1 -0.9542135014 0.0000000000 -0.5509154221 + C #3 2 0.9542135014 0.0000000000 -0.5509154221 + C #4 0.0000000000 0.0000000000 1.1018308434 + O #5 1 0.0000000000 0.8140607726 -0.0000000000 + O #5 2 0.0000000000 -0.8140607726 -0.0000000000 + O #6 1 0.7154368541 0.0000000000 0.4130576604 + O #6 2 -0.7154368541 0.0000000000 0.4130576604 + O #7 0.0000000000 0.0000000000 -0.8261153205 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.36 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000121 + C #2 y -15.9414992176 + C #2 z 0.0000000058 + C #3 x -13.0272310916 + C #3 z -7.5212753924 + C #4 z 7.5212753698 + O #5 y 72.0432345819 + O #5 z -0.0000000012 + O #6 x 62.1376768065 + O #6 z 35.8752044338 + O #7 z -35.8752044279 + + + FE#1 0.0000000000 0.0000000000 0.0000000121 + C #2 1 0.0000000000 -7.9707496088 0.0000000029 + C #2 2 0.0000000000 7.9707496088 0.0000000029 + C #3 1 -6.5136155458 0.0000000000 -3.7606376962 + C #3 2 6.5136155458 0.0000000000 -3.7606376962 + C #4 0.0000000000 0.0000000000 7.5212753698 + O #5 1 0.0000000000 36.0216172909 -0.0000000006 + O #5 2 0.0000000000 -36.0216172909 -0.0000000006 + O #6 1 31.0688384033 0.0000000000 17.9376022169 + O #6 2 -31.0688384033 0.0000000000 17.9376022169 + O #7 0.0000000000 0.0000000000 -35.8752044279 + + + Evaluation of 2e integral derivatives required 4166.19 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0169527017 + C #2 z -0.0000000000 + C #3 x -0.0139764660 + C #3 z -0.0080693163 + C #4 z 0.0080693164 + O #5 y 0.0111072905 + O #5 z 0.0000000000 + O #6 x 0.0098182491 + O #6 z 0.0056685688 + O #7 z -0.0056685688 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0084763508 -0.0000000000 + C #2 2 0.0000000000 0.0084763508 -0.0000000000 + C #3 1 -0.0069882330 0.0000000000 -0.0040346582 + C #3 2 0.0069882330 0.0000000000 -0.0040346582 + C #4 0.0000000000 0.0000000000 0.0080693164 + O #5 1 0.0000000000 0.0055536453 0.0000000000 + O #5 2 0.0000000000 -0.0055536453 0.0000000000 + O #6 1 0.0049091246 0.0000000000 0.0028342844 + O #6 2 -0.0049091246 0.0000000000 0.0028342844 + O #7 0.0000000000 0.0000000000 -0.0056685688 + + + Molecular gradient norm 0.299E-01 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4168.52/ 209.08 seconds. +--executable xvdint finished with status 0 in 209.37 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 1. + igrd and ihes are 0 0 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000014954 + 0.000000000000000 -0.008476350845777 -0.000000000015269 + 0.000000000000000 0.008476350845777 -0.000000000015269 + -0.006988232987891 0.000000000000000 -0.004034658173107 + 0.006988232987891 0.000000000000000 -0.004034658173107 + 0.000000000000000 0.000000000000000 0.008069316377447 + 0.000000000000000 0.005553645263128 0.000000000006869 + 0.000000000000000 -0.005553645263128 0.000000000006869 + 0.004909124570978 0.000000000000000 0.002834284382680 + -0.004909124570978 0.000000000000000 0.002834284382680 + 0.000000000000000 0.000000000000000 -0.005668568764646 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.457379119003190 0.008476350845777 + [rFeCE] 3.459008218056020 0.008069316380236 + [a90 ] 1.570796326794897 -0.000000000002032 + [rFeCE] 3.459008218056019 0.008069316380236 + [a120 ] 2.094395102393195 0.000000000011194 + [dn90 ] -1.570796326794897 -0.000000000019363 + [rFeCE] 3.459008218056019 0.008069316380236 + [a120 ] 2.094395102393195 0.000000000011194 + [d90 ] 1.570796326794897 -0.000000000016728 + [rFeCA] 3.457379119003190 0.008476350845777 + [a90 ] 1.570796326794897 -0.000000000002032 + [dn90 ] -1.570796326794897 -0.000000000019363 + [rFeOA] 5.638566150538215 -0.005553645263128 + [a90 ] 1.570796326794897 -0.000000000002032 + [d90 ] 1.570796326794897 -0.000000000016728 + [rFeOA] 5.638566150538215 -0.005553645263128 + [a90 ] 1.570796326794897 -0.000000000002032 + [dn90 ] -1.570796326794897 -0.000000000019363 + [rFeOE] 5.645614650699280 -0.005668568774982 + [a90 ] 1.570796326794897 -0.000000000002032 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.645614650699280 -0.005668568774982 + [a90 ] 1.570796326794897 -0.000000000002032 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.645614650699280 -0.005668568774982 + [a90 ] 1.570796326794897 -0.000000000002032 + [d0 ] -0.000000000000000 -0.000000000000000 + 0 0 0 **** + Optimization cycle 1. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 1.000000 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 1.000000 0.000000 0.000000 0.000000 + rFeCE 0.000000 1.000000 0.000000 0.000000 + rFeOA 0.000000 0.000000 1.000000 0.000000 + rFeOE 0.000000 0.000000 0.000000 1.000000 + The eigenvalues of the Hessian matrix: + 1.00000 1.00000 1.00000 1.00000 + Gradients along Hessian eigenvectors: + 0.01199 0.01398 -0.00785 -0.00982 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01414. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0084763508 -0.0044854917 1.8295662302 1.8250807386 + rFeCE 0.0080693164 -0.0042700983 1.8304283123 1.8261582140 + rFeOA -0.0055536453 0.0029388625 2.9838006944 2.9867395569 + rFeOE -0.0056685688 0.0029996774 2.9875306000 2.9905302774 +-------------------------------------------------------------------------- + Minimum force: 0.005553645 / RMS force: 0.007069972 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0263438211 0.0263438211 0.0306951601 + Rotational constants (in MHz): + 789.7679979313 789.7679979313 920.2178792649 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.44890277 0.00000000 + C 6 -2.98860076 0.00000000 -1.72546945 + C 6 -0.00000000 0.00000000 3.45093890 + C 6 2.98860076 -0.00000000 -1.72546945 + C 6 -0.00000000 3.44890277 0.00000000 + O 8 -0.00000000 -5.64411980 0.00000000 + O 8 -0.00000000 5.64411980 0.00000000 + O 8 -4.89415483 -0.00000000 -2.82564161 + O 8 -0.00000000 -0.00000000 5.65128322 + O 8 4.89415483 -0.00000000 -2.82564161 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82508 0.00000 + C [ 3] 1.82616 2.58182 0.00000 + C [ 4] 1.82616 2.58182 3.16300 0.00000 + C [ 5] 1.82616 2.58182 3.16300 3.16300 0.00000 + C [ 6] 1.82508 3.65016 2.58182 2.58182 2.58182 + O [ 7] 2.98674 1.16166 3.50078 3.50078 3.50078 + O [ 8] 2.98674 4.81182 3.50078 3.50078 3.50078 + O [ 9] 2.99053 3.50345 1.16437 4.21181 4.21181 + O [10] 2.99053 3.50345 4.21181 1.16437 4.21181 + O [11] 2.99053 3.50345 4.21181 4.21181 1.16437 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81182 0.00000 + O [ 8] 1.16166 5.97348 0.00000 + O [ 9] 3.50345 4.22657 4.22657 0.00000 + O [10] 3.50345 4.22657 4.22657 5.17975 0.00000 + O [11] 3.50345 4.22657 4.22657 5.17975 5.17975 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263438211 0.0306951601 0.0263438211 + Rotational constants (in MHz): + 789.7679979313 920.2178792649 789.7679979313 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.56/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 794.0764539245 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.46/ 0.13 SECONDS. + @TWOEL-I, 24246701 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 83719449 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 43034270 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 58846530 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209846950. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1171.92/ 54.68 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1172.97/ 54.88 seconds. +--executable xvmol finished with status 0 in 54.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1825.934615542359552 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.000563497434086 0.8658114606D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.007196138671134 0.1508597617D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.007837091428883 0.2756653696D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.007942474508582 0.1892533552D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.007951559221965 0.3809173338D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.007952574736919 0.1757507542D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.007952719592595 0.7711709314D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.007952740948895 0.2189410168D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.007952742086673 0.2475386094D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.007952742732869 0.2959610884D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.007952743167152 0.2720076519D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.007952743206715 0.1079043304D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.007952743230362 0.6331560968D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.007952743244914 0.2388986747D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.007952743216720 0.5703382766D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.007952743216720 0.3600373693D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.007952743235364 0.1736852124D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.007952743212172 0.6249125084D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.007952743223086 0.5267824221D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.007952743228998 0.2721970871D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.007952743227179 0.1544406802D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.007952743203532 0.1950129480D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.007952743198985 0.2702397550D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.007952743212172 0.1607980105D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 25 -1826.007952743210353 0.2051704007D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 26 -1826.007952743212627 0.2494979112D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 27 -1826.007952743216720 0.1947343531D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 28 -1826.007952743228543 0.1534118166D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000028 + E(SCF)= -1826.007952743215810 0.6571897693D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3785034198 -7112.4706690751 A1' A1 (1) + 2 2 -31.9553354169 -869.5488837048 A1' A1 (1) + 3 182 -27.4410612826 -746.7092394650 A2'' B2 (3) + 4 112 -27.4303293565 -746.4172089093 E' B1 (2) + 5 3 -27.4303293565 -746.4172089093 E' A1 (1) + 6 183 -20.6963732276 -563.1769468844 E B2 (3) + 7 4 -20.6963725301 -563.1769279071 E A1 (1) + 8 5 -20.6727551502 -562.5342663274 A1 (1) + 9 113 -20.6727549185 -562.5342600227 B1 (2) + 10 6 -20.6727549185 -562.5342600225 A1 (1) + 11 184 -11.4214807497 -310.7942916746 E B2 (3) + 12 7 -11.4214784656 -310.7942295209 E A1 (1) + 13 8 -11.4061288572 -310.3765454432 A1 (1) + 14 114 -11.4061242380 -310.3764197492 B1 (2) + 15 9 -11.4061242380 -310.3764197490 A1 (1) + 16 10 -4.1391330099 -112.6315352764 A1' A1 (1) + 17 185 -2.7279629964 -74.2316469953 A2'' B2 (3) + 18 11 -2.7151936505 -73.8841754287 E' A1 (1) + 19 115 -2.7151936505 -73.8841754287 E' B1 (2) + 20 12 -1.5269638204 -41.5507979557 A1' A1 (1) + 21 186 -1.5268668889 -41.5481603136 A2'' B2 (3) + 22 13 -1.5044657985 -40.9385956549 A1' A1 (1) + 23 116 -1.5042561195 -40.9328899989 E' B1 (2) + 24 14 -1.5042561195 -40.9328899988 E' A1 (1) + 25 15 -0.8712965704 -23.7091850315 A1' A1 (1) + 26 187 -0.8317268522 -22.6324382592 A2'' B2 (3) + 27 117 -0.8122815867 -22.1033056851 E' B1 (2) + 28 16 -0.8122815867 -22.1033056850 E' A1 (1) + 29 17 -0.8112829092 -22.0761302886 A1' A1 (1) + 30 18 -0.7322358980 -19.9251517603 A1' A1 (1) + 31 252 -0.6704518430 -18.2439221523 E'' A2 (4) + 32 188 -0.6704518430 -18.2439221523 E'' B2 (3) + 33 189 -0.6700718832 -18.2335829201 A2'' B2 (3) + 34 118 -0.6676301066 -18.1671388011 E' B1 (2) + 35 19 -0.6676301066 -18.1671388011 E' A1 (1) + 36 20 -0.6455942673 -17.5675131284 E' A1 (1) + 37 119 -0.6455942673 -17.5675131283 E' B1 (2) + 38 120 -0.6339784508 -17.2514306909 A2' B1 (2) + 39 253 -0.6272041437 -17.0670924251 E'' A2 (4) + 40 190 -0.6272041437 -17.0670924250 E'' B2 (3) + 41 121 -0.6257354582 -17.0271274593 E' B1 (2) + 42 21 -0.6257354582 -17.0271274593 E' A1 (1) + 43 22 -0.6106756182 -16.6173283789 A1' A1 (1) + 44 191 -0.6036218635 -16.4253859557 A2'' B2 (3) + 45 192 -0.4876026303 -13.2683421194 E'' B2 (3) + 46 254 -0.4876026303 -13.2683421193 E'' A2 (4) + 47 23 -0.3530866355 -9.6079758112 E' A1 (1) + 48 122 -0.3530866355 -9.6079758107 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215526182 0.5864765572 A1' A1 (1) + 50 193 0.0288222185 0.7842924392 A2'' B2 (3) + 51 25 0.0301138286 0.8194389354 E' A1 (1) + 52 123 0.0301138286 0.8194389354 E' B1 (2) + 53 255 0.0779509434 2.1211530078 E'' A2 (4) + 54 194 0.0779509434 2.1211530078 E'' B2 (3) + 55 26 0.0797072519 2.1689445919 E' A1 (1) + 56 124 0.0797072520 2.1689445933 E' B1 (2) + 57 27 0.0817780378 2.2252935400 A1' A1 (1) + 58 28 0.0908458101 2.4720401679 A1' A1 (1) + 59 195 0.0986447175 2.6842592294 E'' B2 (3) + 60 256 0.0986447175 2.6842592294 E'' A2 (4) + 61 196 0.0996694605 2.7121439023 A2'' B2 (3) + 62 29 0.1075612912 2.9268915349 E' A1 (1) + 63 125 0.1075612912 2.9268915351 E' B1 (2) + 64 30 0.1203425824 3.2746881499 E' A1 (1) + 65 126 0.1203425824 3.2746881499 E' B1 (2) + 66 127 0.1251517362 3.4055518773 A2' B1 (2) + 67 197 0.1275967292 3.4720835193 A2'' B2 (3) + 68 198 0.1293953950 3.5210277033 A2'' B2 (3) + 69 31 0.1340341527 3.6472547191 E' A1 (1) + 70 128 0.1340341528 3.6472547206 E' B1 (2) + 71 32 0.1362585191 3.7077828035 A1' A1 (1) + 72 129 0.1432357761 3.8976436204 E' B1 (2) + 73 33 0.1432357761 3.8976436204 E' A1 (1) + 74 257 0.1438731605 3.9149877311 E'' A2 (4) + 75 199 0.1438731605 3.9149877314 E'' B2 (3) + 76 130 0.1511557321 4.1131565781 A2' B1 (2) + 77 34 0.1749229766 4.7598961820 A1' A1 (1) + 78 35 0.1794895609 4.8841592583 E' A1 (1) + 79 131 0.1794895610 4.8841592597 E' B1 (2) + 80 258 0.1817953225 4.9469022196 E'' A2 (4) + 81 200 0.1817953225 4.9469022197 E'' B2 (3) + 82 201 0.2025849679 5.5126172331 E'' B2 (3) + 83 259 0.2025849679 5.5126172332 E'' A2 (4) + 84 202 0.2068650941 5.6290853882 A2'' B2 (3) + 85 36 0.2205617245 6.0017896483 A1' A1 (1) + 86 37 0.2325005992 6.3266629467 E' A1 (1) + 87 132 0.2325005993 6.3266629494 E' B1 (2) + 88 38 0.2481077879 6.7513561409 A1' A1 (1) + 89 39 0.2533301378 6.8934635065 E' A1 (1) + 90 133 0.2533301380 6.8934635106 E' B1 (2) + 91 203 0.2744408288 7.4679146134 A2'' B2 (3) + 92 40 0.2961050793 8.0574288383 A1' A1 (1) + 93 134 0.3156879939 8.5903070361 E' B1 (2) + 94 41 0.3156879939 8.5903070362 E' A1 (1) + 95 204 0.3175162314 8.6400559092 A2'' B2 (3) + 96 135 0.3396023373 9.2410494051 E' B1 (2) + 97 42 0.3396023374 9.2410494052 E' A1 (1) + 98 43 0.3446391216 9.3781072716 A1' A1 (1) + 99 260 0.3463188141 9.4238140282 E'' A2 (4) + 100 205 0.3463188141 9.4238140287 E'' B2 (3) + 101 44 0.3515643922 9.5665534649 A1' A1 (1) + 102 206 0.3539577525 9.6316801100 A2'' B2 (3) + 103 136 0.3561507023 9.6913533082 A2' B1 (2) + 104 261 0.3674757879 9.9995245557 E'' A2 (4) + 105 207 0.3674757879 9.9995245558 E'' B2 (3) + 106 45 0.3840438733 10.4503650776 E' A1 (1) + 107 137 0.3840438733 10.4503650784 E' B1 (2) + 108 46 0.4166948606 11.3388436127 A1' A1 (1) + 109 208 0.4189691814 11.4007310284 E'' B2 (3) + 110 262 0.4189691814 11.4007310285 E'' A2 (4) + 111 138 0.4601363653 12.5209470512 E' B1 (2) + 112 47 0.4601363653 12.5209470521 E' A1 (1) + 113 48 0.4853682004 13.2075401917 A1' A1 (1) + 114 263 0.4915744492 13.3764208064 A1'' A2 (4) + 115 49 0.4992520867 13.5853399447 E' A1 (1) + 116 139 0.4992520869 13.5853399497 E' B1 (2) + 117 209 0.5066579951 13.7868649586 A2'' B2 (3) + 118 50 0.5102303437 13.8840735046 A1' A1 (1) + 119 264 0.5108857583 13.9019082441 E'' A2 (4) + 120 210 0.5108857584 13.9019082441 E'' B2 (3) + 121 140 0.5564946802 15.1429901020 E' B1 (2) + 122 51 0.5564946802 15.1429901023 E' A1 (1) + 123 141 0.5806407399 15.8000377915 E' B1 (2) + 124 52 0.5806407399 15.8000377924 E' A1 (1) + 125 211 0.5894716661 16.0403395091 A2'' B2 (3) + 126 212 0.6071702451 16.5219423296 E'' B2 (3) + 127 265 0.6071702451 16.5219423297 E'' A2 (4) + 128 53 0.6102837447 16.6066649589 E' A1 (1) + 129 142 0.6102837447 16.6066649594 E' B1 (2) + 130 54 0.6195192157 16.8579749024 A1' A1 (1) + 131 213 0.6729370765 18.3115487927 A2'' B2 (3) + 132 55 0.6753178721 18.3763335355 A1' A1 (1) + 133 143 0.6760446093 18.3961090600 A2' B1 (2) + 134 56 0.6905286519 18.7902398965 E' A1 (1) + 135 144 0.6905286521 18.7902399014 E' B1 (2) + 136 266 0.7249525725 19.7269623959 E'' A2 (4) + 137 214 0.7249525725 19.7269623959 E'' B2 (3) + 138 57 0.7394790698 20.1222484855 A1' A1 (1) + 139 58 0.7703938129 20.9634814110 E' A1 (1) + 140 145 0.7703938129 20.9634814112 E' B1 (2) + 141 215 0.7840482177 21.3350366570 A2'' B2 (3) + 142 267 0.7918513071 21.5473695134 E'' A2 (4) + 143 216 0.7918513071 21.5473695136 E'' B2 (3) + 144 59 0.8474017178 23.0589730380 E' A1 (1) + 145 146 0.8474017178 23.0589730380 E' B1 (2) + 146 60 0.8653909323 23.5484844489 A1' A1 (1) + 147 217 0.8834710627 24.0404698104 A2'' B2 (3) + 148 61 0.9102243076 24.7684626149 A1' A1 (1) + 149 147 0.9382363919 25.5307101805 E' B1 (2) + 150 62 0.9382363919 25.5307101807 E' A1 (1) + 151 63 0.9471041620 25.7720144712 A1' A1 (1) + 152 218 0.9539093365 25.9571926850 E'' B2 (3) + 153 268 0.9539093365 25.9571926851 E'' A2 (4) + 154 148 1.0214197758 27.7942451304 E' B1 (2) + 155 64 1.0214197758 27.7942451311 E' A1 (1) + 156 149 1.0284342951 27.9851199044 A2' B1 (2) + 157 150 1.0776345033 29.3239256334 E' B1 (2) + 158 65 1.0776345033 29.3239256351 E' A1 (1) + 159 66 1.0923426796 29.7241554591 A1' A1 (1) + 160 219 1.1019461187 29.9854783210 A2'' B2 (3) + 161 220 1.1133755564 30.2964891341 E'' B2 (3) + 162 269 1.1133755564 30.2964891342 E'' A2 (4) + 163 270 1.1251388211 30.6165838380 A1'' A2 (4) + 164 221 1.1506845378 31.3117181310 A2'' B2 (3) + 165 67 1.1577579412 31.5041952230 A1' A1 (1) + 166 151 1.1627829321 31.6409321769 E' B1 (2) + 167 68 1.1627829321 31.6409321770 E' A1 (1) + 168 69 1.1839385431 32.2166056189 E' A1 (1) + 169 152 1.1839385432 32.2166056198 E' B1 (2) + 170 153 1.1914138212 32.4200182754 A2' B1 (2) + 171 271 1.2016635259 32.6989269224 E'' A2 (4) + 172 222 1.2016635260 32.6989269225 E'' B2 (3) + 173 223 1.2519264858 34.0666515943 E'' B2 (3) + 174 272 1.2519264858 34.0666515943 E'' A2 (4) + 175 224 1.2777670301 34.7698085512 E'' B2 (3) + 176 273 1.2777670301 34.7698085512 E'' A2 (4) + 177 70 1.2952206717 35.2447462860 E' A1 (1) + 178 154 1.2952206717 35.2447462862 E' B1 (2) + 179 225 1.3189343590 35.8900285230 A2'' B2 (3) + 180 274 1.3501259392 36.7387945698 E'' A2 (4) + 181 226 1.3501259392 36.7387945698 E'' B2 (3) + 182 71 1.3553680560 36.8814398188 A1' A1 (1) + 183 227 1.3642780643 37.1238934719 A2'' B2 (3) + 184 72 1.3893822352 37.8070126910 E' A1 (1) + 185 155 1.3893822352 37.8070126919 E' B1 (2) + 186 73 1.4154062804 38.5151629624 A1' A1 (1) + 187 228 1.4335732893 39.0095124080 A2'' B2 (3) + 188 74 1.4369594482 39.1016544754 E' A1 (1) + 189 156 1.4369594482 39.1016544756 E' B1 (2) + 190 157 1.4632776042 39.8178079097 E' B1 (2) + 191 75 1.4632776043 39.8178079101 E' A1 (1) + 192 229 1.4888383531 40.5133512463 E'' B2 (3) + 193 275 1.4888383531 40.5133512465 E'' A2 (4) + 194 76 1.5023102296 40.8799396442 A1' A1 (1) + 195 158 1.5487875380 42.1446515013 E' B1 (2) + 196 77 1.5487875380 42.1446515019 E' A1 (1) + 197 159 1.5628242079 42.5266087091 A2' B1 (2) + 198 78 1.5941499912 43.3790266071 A1' A1 (1) + 199 160 1.6345112566 44.4773124760 E' B1 (2) + 200 79 1.6345112567 44.4773124777 E' A1 (1) + 201 276 1.6441030119 44.7383174063 A1'' A2 (4) + 202 277 1.6753327538 45.5881218874 E'' A2 (4) + 203 230 1.6753327538 45.5881218874 E'' B2 (3) + 204 80 1.6944232122 46.1075996678 A1' A1 (1) + 205 81 1.6996135647 46.2488363416 E' A1 (1) + 206 161 1.6996135648 46.2488363431 E' B1 (2) + 207 278 1.7243756823 46.9226478178 E'' A2 (4) + 208 231 1.7243756823 46.9226478179 E'' B2 (3) + 209 232 1.7334336236 47.1691269301 A2'' B2 (3) + 210 162 1.7441401648 47.4604667264 E' B1 (2) + 211 82 1.7441401648 47.4604667284 E' A1 (1) + 212 279 1.7609755640 47.9185812290 E'' A2 (4) + 213 233 1.7609755640 47.9185812290 E'' B2 (3) + 214 234 1.8433617768 50.1604240543 E'' B2 (3) + 215 280 1.8433617768 50.1604240544 E'' A2 (4) + 216 163 1.8743627462 51.0040033174 A2' B1 (2) + 217 83 1.8744501226 51.0063809493 A1' A1 (1) + 218 84 1.8770565089 51.0773043269 E' A1 (1) + 219 164 1.8770565089 51.0773043282 E' B1 (2) + 220 235 1.9142340936 52.0889578379 A2'' B2 (3) + 221 165 1.9616981776 53.3805212256 E' B1 (2) + 222 85 1.9616981777 53.3805212287 E' A1 (1) + 223 166 1.9999219373 54.4206426064 E' B1 (2) + 224 86 1.9999219373 54.4206426068 E' A1 (1) + 225 281 2.0418284978 55.5609780918 E'' A2 (4) + 226 236 2.0418284978 55.5609780920 E'' B2 (3) + 227 237 2.0939625228 56.9796170342 A2'' B2 (3) + 228 87 2.1552082470 58.6461979167 A1' A1 (1) + 229 282 2.1861466636 59.4880750318 E'' A2 (4) + 230 238 2.1861466636 59.4880750319 E'' B2 (3) + 231 88 2.2605259635 61.5120386797 A1' A1 (1) + 232 167 2.3290815812 63.3775318761 E' B1 (2) + 233 89 2.3290815815 63.3775318839 E' A1 (1) + 234 239 2.3304479361 63.4147122827 A2'' B2 (3) + 235 168 2.3802260854 64.7692445888 E' B1 (2) + 236 90 2.3802260854 64.7692445893 E' A1 (1) + 237 91 2.4665592817 67.1184902937 A1' A1 (1) + 238 169 2.5579373202 69.6050131330 E' B1 (2) + 239 92 2.5579373203 69.6050131354 E' A1 (1) + 240 170 2.6391805183 71.8157529459 A2' B1 (2) + 241 240 2.7402594988 74.5662518374 A2'' B2 (3) + 242 171 2.7531464673 74.9169240778 E' B1 (2) + 243 93 2.7531464675 74.9169240829 E' A1 (1) + 244 283 2.8006982796 76.2108746730 E'' A2 (4) + 245 241 2.8006982796 76.2108746730 E'' B2 (3) + 246 94 2.9299601759 79.7282696936 A1' A1 (1) + 247 242 2.9509365818 80.2990667169 A2'' B2 (3) + 248 95 3.0921115254 84.1406322340 A1' A1 (1) + 249 96 3.1309313876 85.1969743861 E' A1 (1) + 250 172 3.1309313876 85.1969743868 E' B1 (2) + 251 97 3.1761014088 86.4261131532 A1' A1 (1) + 252 98 3.2480938220 88.3851263102 A1' A1 (1) + 253 243 3.2901462572 89.5294312476 A2'' B2 (3) + 254 284 3.5930267926 97.7712296190 A1'' A2 (4) + 255 99 3.6131283146 98.3182198431 E' A1 (1) + 256 173 3.6131283147 98.3182198434 E' B1 (2) + 257 244 3.6197214075 98.4976270205 E'' B2 (3) + 258 285 3.6197214075 98.4976270205 E'' A2 (4) + 259 100 3.6647857936 99.7238913091 E' A1 (1) + 260 174 3.6647857937 99.7238913103 E' B1 (2) + 261 245 3.6654800920 99.7427841290 E'' B2 (3) + 262 286 3.6654800920 99.7427841291 E'' A2 (4) + 263 101 3.6885497394 100.3705411489 E' A1 (1) + 264 175 3.6885497394 100.3705411494 E' B1 (2) + 265 102 3.7209896500 101.2532759941 A1' A1 (1) + 266 246 3.7287592440 101.4646973943 E'' B2 (3) + 267 287 3.7287592440 101.4646973943 E'' A2 (4) + 268 103 3.7753633972 102.7328608764 E' A1 (1) + 269 176 3.7753633972 102.7328608765 E' B1 (2) + 270 247 3.7766788667 102.7686566196 A2'' B2 (3) + 271 288 3.8043725390 103.5222397538 E'' A2 (4) + 272 248 3.8043725390 103.5222397539 E'' B2 (3) + 273 177 3.8379574865 104.4361326380 A2' B1 (2) + 274 178 3.8540444490 104.8738811418 E' B1 (2) + 275 104 3.8540444490 104.8738811418 E' A1 (1) + 276 105 3.8940379713 105.9621602118 A1' A1 (1) + 277 106 4.1454552306 112.8035716481 A1' A1 (1) + 278 249 4.1505207677 112.9414119195 A2'' B2 (3) + 279 179 4.1888734387 113.9850411543 E' B1 (2) + 280 107 4.1888734387 113.9850411557 E' A1 (1) + 281 108 4.2806410649 116.4821652161 A1' A1 (1) + 282 250 4.3073813036 117.2098041025 E'' B2 (3) + 283 289 4.3073813036 117.2098041026 E'' A2 (4) + 284 109 4.6482259987 126.4846597812 A1' A1 (1) + 285 180 4.6654637865 126.9537238343 A2' B1 (2) + 286 110 4.7516207215 129.2981732253 E' A1 (1) + 287 181 4.7516207216 129.2981732264 E' B1 (2) + 288 111 4.9150060691 133.7441145587 A1' A1 (1) + 289 251 4.9661808713 135.1366517216 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 111.52/ 33.43 seconds. +--executable xvscf finished with status 0 in 33.44 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24246701 AO integrals were read. + 17919383 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43034270 AO integrals were read. + 34238310 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83719449 AO integrals were read. + 66570201 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58846530 AO integrals were read. + 49657989 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5269638 1 136 0.5806407 2 + 2 -1.5044658 1 137 0.6102837 2 + 3 -1.5042561 1 138 0.6760446 2 + 4 -0.8712966 1 139 0.6905287 2 + 5 -0.8122816 1 140 0.7703938 2 + 6 -0.8112829 1 141 0.8474017 2 + 7 -0.7322359 1 142 0.9382364 2 + 8 -0.6676301 1 143 1.0214198 2 + 9 -0.6455943 1 144 1.0284343 2 + 10 -0.6257355 1 145 1.0776345 2 + 11 -0.6106756 1 146 1.1627829 2 + 12 -0.3530866 1 147 1.1839385 2 + 13 -1.5042561 2 148 1.1914138 2 + 14 -0.8122816 2 149 1.2952207 2 + 15 -0.6676301 2 150 1.3893822 2 + 16 -0.6455943 2 151 1.4369594 2 + 17 -0.6339785 2 152 1.4632776 2 + 18 -0.6257355 2 153 1.5487875 2 + 19 -0.3530866 2 154 1.5628242 2 + 20 -1.5268669 3 155 1.6345113 2 + 21 -0.8317269 3 156 1.6996136 2 + 22 -0.6704518 3 157 1.7441402 2 + 23 -0.6700719 3 158 1.8743627 2 + 24 -0.6272041 3 159 1.8770565 2 + 25 -0.6036219 3 160 1.9616982 2 + 26 -0.4876026 3 161 1.9999219 2 + 27 -0.6704518 4 162 2.3290816 2 + 28 -0.6272041 4 163 2.3802261 2 + 29 -0.4876026 4 164 2.5579373 2 + 30 0.0215526 1 165 2.6391805 2 + 31 0.0301138 1 166 2.7531465 2 + 32 0.0797073 1 167 3.1309314 2 + 33 0.0817780 1 168 3.6131283 2 + 34 0.0908458 1 169 3.6647858 2 + 35 0.1075613 1 170 3.6885497 2 + 36 0.1203426 1 171 3.7753634 2 + 37 0.1340342 1 172 3.8379575 2 + 38 0.1362585 1 173 3.8540444 2 + 39 0.1432358 1 174 4.1888734 2 + 40 0.1749230 1 175 4.6654638 2 + 41 0.1794896 1 176 4.7516207 2 + 42 0.2205617 1 177 0.0288222 3 + 43 0.2325006 1 178 0.0779509 3 + 44 0.2481078 1 179 0.0986447 3 + 45 0.2533301 1 180 0.0996695 3 + 46 0.2961051 1 181 0.1275967 3 + 47 0.3156880 1 182 0.1293954 3 + 48 0.3396023 1 183 0.1438732 3 + 49 0.3446391 1 184 0.1817953 3 + 50 0.3515644 1 185 0.2025850 3 + 51 0.3840439 1 186 0.2068651 3 + 52 0.4166949 1 187 0.2744408 3 + 53 0.4601364 1 188 0.3175162 3 + 54 0.4853682 1 189 0.3463188 3 + 55 0.4992521 1 190 0.3539578 3 + 56 0.5102303 1 191 0.3674758 3 + 57 0.5564947 1 192 0.4189692 3 + 58 0.5806407 1 193 0.5066580 3 + 59 0.6102837 1 194 0.5108858 3 + 60 0.6195192 1 195 0.5894717 3 + 61 0.6753179 1 196 0.6071702 3 + 62 0.6905287 1 197 0.6729371 3 + 63 0.7394791 1 198 0.7249526 3 + 64 0.7703938 1 199 0.7840482 3 + 65 0.8474017 1 200 0.7918513 3 + 66 0.8653909 1 201 0.8834711 3 + 67 0.9102243 1 202 0.9539093 3 + 68 0.9382364 1 203 1.1019461 3 + 69 0.9471042 1 204 1.1133756 3 + 70 1.0214198 1 205 1.1506845 3 + 71 1.0776345 1 206 1.2016635 3 + 72 1.0923427 1 207 1.2519265 3 + 73 1.1577579 1 208 1.2777670 3 + 74 1.1627829 1 209 1.3189344 3 + 75 1.1839385 1 210 1.3501259 3 + 76 1.2952207 1 211 1.3642781 3 + 77 1.3553681 1 212 1.4335733 3 + 78 1.3893822 1 213 1.4888384 3 + 79 1.4154063 1 214 1.6753328 3 + 80 1.4369594 1 215 1.7243757 3 + 81 1.4632776 1 216 1.7334336 3 + 82 1.5023102 1 217 1.7609756 3 + 83 1.5487875 1 218 1.8433618 3 + 84 1.5941500 1 219 1.9142341 3 + 85 1.6345113 1 220 2.0418285 3 + 86 1.6944232 1 221 2.0939625 3 + 87 1.6996136 1 222 2.1861467 3 + 88 1.7441402 1 223 2.3304479 3 + 89 1.8744501 1 224 2.7402595 3 + 90 1.8770565 1 225 2.8006983 3 + 91 1.9616982 1 226 2.9509366 3 + 92 1.9999219 1 227 3.2901463 3 + 93 2.1552082 1 228 3.6197214 3 + 94 2.2605260 1 229 3.6654801 3 + 95 2.3290816 1 230 3.7287592 3 + 96 2.3802261 1 231 3.7766789 3 + 97 2.4665593 1 232 3.8043725 3 + 98 2.5579373 1 233 4.1505208 3 + 99 2.7531465 1 234 4.3073813 3 + 100 2.9299602 1 235 4.9661809 3 + 101 3.0921115 1 236 0.0779509 4 + 102 3.1309314 1 237 0.0986447 4 + 103 3.1761014 1 238 0.1438732 4 + 104 3.2480938 1 239 0.1817953 4 + 105 3.6131283 1 240 0.2025850 4 + 106 3.6647858 1 241 0.3463188 4 + 107 3.6885497 1 242 0.3674758 4 + 108 3.7209897 1 243 0.4189692 4 + 109 3.7753634 1 244 0.4915744 4 + 110 3.8540444 1 245 0.5108858 4 + 111 3.8940380 1 246 0.6071702 4 + 112 4.1454552 1 247 0.7249526 4 + 113 4.1888734 1 248 0.7918513 4 + 114 4.2806411 1 249 0.9539093 4 + 115 4.6482260 1 250 1.1133756 4 + 116 4.7516207 1 251 1.1251388 4 + 117 4.9150061 1 252 1.2016635 4 + 118 0.0301138 2 253 1.2519265 4 + 119 0.0797073 2 254 1.2777670 4 + 120 0.1075613 2 255 1.3501259 4 + 121 0.1203426 2 256 1.4888384 4 + 122 0.1251517 2 257 1.6441030 4 + 123 0.1340342 2 258 1.6753328 4 + 124 0.1432358 2 259 1.7243757 4 + 125 0.1511557 2 260 1.7609756 4 + 126 0.1794896 2 261 1.8433618 4 + 127 0.2325006 2 262 2.0418285 4 + 128 0.2533301 2 263 2.1861467 4 + 129 0.3156880 2 264 2.8006983 4 + 130 0.3396023 2 265 3.5930268 4 + 131 0.3561507 2 266 3.6197214 4 + 132 0.3840439 2 267 3.6654801 4 + 133 0.4601364 2 268 3.7287592 4 + 134 0.4992521 2 269 3.8043725 4 + 135 0.5564947 2 270 4.3073813 4 +------------------------------------------------------------------------ + -1.5269638204311988 -1.5044657984887997 -1.5042561194745983 -0.87129657037356878 -0.81228158672118977 -0.81128290921765700 -0.73223589802003342 -0.66763010663582278 -0.64559426730235592 -0.62573545817116349 -0.61067561816575688 -0.35308663547117830 -1.5042561194791755 -0.81228158672542106 -0.66763010663686040 -0.64559426729894387 -0.63397845075580561 -0.62573545817123510 -0.35308663545200347 -1.5268668888640964 -0.83172685219601572 -0.67045184304371475 -0.67007188322859557 -0.62720414372591371 -0.60362186347702362 -0.48760263027858042 -0.67045184304471828 -0.62720414372941435 -0.48760263027731393 2.1552618204253374E-002 3.0113828589624619E-002 7.9707251926185205E-002 8.1778037791144439E-002 9.0845810063688220E-002 0.10756129124040424 0.12034258243249507 0.13403415274830324 0.13625851905411887 0.14323577611380528 0.17492297660848838 0.17948956091169335 0.22056172448460684 0.23250059924023858 0.24810778789360469 0.25333013780086494 0.29610507925479362 0.31568799387770596 0.33960233735100354 0.34463912156787474 0.35156439216145863 0.38404387325582245 0.41669486060438993 0.46013636528838348 0.48536820041585083 0.49925208670896776 0.51023034369684661 0.55649468017500825 0.58064073994818122 0.61028374466560276 0.61951921571233493 0.67531787213480210 0.69052865193491042 0.73947906983308387 0.77039381287117270 0.84740171784144602 0.86539093226992581 0.91022430762924256 0.93823639193217301 0.94710416197408775 1.0214197757799137 1.0776345033274581 1.0923426796136109 1.1577579412209618 1.1627829321223304 1.1839385431214855 1.2952206717292243 1.3553680559583225 1.3893822351952141 1.4154062803873828 1.4369594482047110 1.4632776042581952 1.5023102296301996 1.5487875380080132 1.5941499911780685 1.6345112567010882 1.6944232121562512 1.6996135647250192 1.7441401648260302 1.8744501225664614 1.8770565088896163 1.9616981777081159 1.9999219373326467 2.1552082470265779 2.2605259635451316 2.3290815814920411 2.3802260854304498 2.4665592817196411 2.5579373202828926 2.7531464674771633 2.9299601759174032 3.0921115254298313 3.1309313875645288 3.1761014088373378 3.2480938220215512 3.6131283146426267 3.6647857936217934 3.6885497394028417 3.7209896500203961 3.7753633972306515 3.8540444489800647 3.8940379713219659 4.1454552306261210 4.1888734387425375 4.2806410649487976 4.6482259987255548 4.7516207215423902 4.9150060690656074 3.0113828591093340E-002 7.9707251977914562E-002 0.10756129124600496 0.12034258243277103 0.12515173621523501 0.13403415280078534 0.14323577611174415 0.15115573205654920 0.17948956096592111 0.23250059933929051 0.25333013795129561 0.31568799387477142 0.33960233734802425 0.35615070228927592 0.38404387328623790 0.46013636525347984 0.49925208689302747 0.55649468016362391 0.58064073991636178 0.61028374468479563 0.67604460933081012 0.69052865211598036 0.77039381287672304 0.84740171784155793 0.93823639192624719 1.0214197757547074 1.0284342950516672 1.0776345032642609 1.1627829321216736 1.1839385431546474 1.1914138211505942 1.2952206717353858 1.3893822352255758 1.4369594482134955 1.4632776042429922 1.5487875379863534 1.5628242079401917 1.6345112566392699 1.6996135647821253 1.7441401647511723 1.8743627461961379 1.8770565089376181 1.9616981775947511 1.9999219373162929 2.3290815812077064 2.3802260854102095 2.5579373201949784 2.6391805183248991 2.7531464672906969 3.1309313875911160 3.6131283146518958 3.6647857936635084 3.6885497394235514 3.7753633972364642 3.8379574864975035 3.8540444489773247 4.1888734386910453 4.6654637865368640 4.7516207215840005 2.8822218541864394E-002 7.7950943419222693E-002 9.8644717540699769E-002 9.9669460478428298E-002 0.12759672921600321 0.12939539498998245 0.14387316050213808 0.18179532245551774 0.20258496791815178 0.20686509412044526 0.27444082881039589 0.31751623143049457 0.34631881408524640 0.35395775247446482 0.36747578793707297 0.41896918141955219 0.50665799514790266 0.51088575835093686 0.58947166607744073 0.60717024514240403 0.67293707650044676 0.72495257245681988 0.78404821773786026 0.79185130711016616 0.88347106271813125 0.95390933652401977 1.1019461186592081 1.1133755564261354 1.1506845378163639 1.2016635259543635 1.2519264858207242 1.2777670300728012 1.3189343590296074 1.3501259391997551 1.3642780642993479 1.4335732893320832 1.4888383530817391 1.6753327538418883 1.7243756823454972 1.7334336235944767 1.7609755639632150 1.8433617768340900 1.9142340935842426 2.0418284978466970 2.0939625228397816 2.1861466636015301 2.3304479360896706 2.7402594988007563 2.8006982795678850 2.9509365818149047 3.2901462572311919 3.6197214074941346 3.6654800920194544 3.7287592439828758 3.7766788666673983 3.8043725389552310 4.1505207676997848 4.3073813036093309 4.9661808712599154 7.7950943418461427E-002 9.8644717540874602E-002 0.14387316049122503 0.18179532245409952 0.20258496792057748 0.34631881406579779 0.36747578793363167 0.41896918142322670 0.49157444918255799 0.51088575834958183 0.60717024514321216 0.72495257245538336 0.79185130710392226 0.95390933652674170 1.1133755564304244 1.1251388210556965 1.2016635259489694 1.2519264858228691 1.2777670300742230 1.3501259391990950 1.4888383530863230 1.6441030119145175 1.6753327538416045 1.7243756823416148 1.7609755639627462 1.8433617768365953 2.0418284978410828 2.1861466635969382 2.8006982795665896 3.5930267925663095 3.6197214074949717 3.6654800920218591 3.7287592439830886 3.8043725389510881 4.3073813036110282 + @CHECKOUT-I, Total execution time (CPU/WALL): 688.22/ 98.29 seconds. +--executable xvtran finished with status 0 in 98.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893339 + PPPH 51314951 + PPHH 6166076 + PHPH 3213678 + PHHH 773184 + HHHH 24655 + + TOTAL 168385883 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.007952743216 a.u. + E2(AA) = -0.351982035610 a.u. + E2(AB) = -1.559578793450 a.u. + E2(TOT) = -2.263542864669 a.u. + Total MP2 energy = -1828.271495607885 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 123 123]-0.05859 [ 12 12 37 37]-0.05859 [ 29 29 236 236]-0.05122 +[ 26 26 178 178]-0.05122 [ 29 26 236 178]-0.04396 [ 26 29 178 236]-0.04396 +[ 26 19 178 123] 0.04390 [ 19 26 123 178] 0.04390 [ 29 12 236 37] 0.04390 +[ 12 29 37 236] 0.04390 [ 19 12 123 37]-0.04158 [ 12 19 37 123]-0.04158 +[ 29 19 236 123] 0.04065 [ 19 29 123 236] 0.04065 [ 12 26 37 178] 0.04065 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7786727232. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 30.05/ 21.85 seconds. +--executable xintprc finished with status 0 in 22.03 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.263542864669 a.u. + The total correlation energy is -1.776377257009 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.11169995E+00. + Largest element of DIIS residual : -0.11169995E+00. + The total correlation energy is -2.227966881428 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11955413E+00. + Largest element of DIIS residual : -0.42958696E-01. + The total correlation energy is -2.027633770368 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.45969627E-01. + Largest element of DIIS residual : -0.18284381E-01. + The total correlation energy is -2.031982113867 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17487708E-01. + Largest element of DIIS residual : -0.97944252E-02. + The total correlation energy is -2.058552896922 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50766317E-02. + Largest element of DIIS residual : -0.45935990E-02. + The total correlation energy is -2.059224608455 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40650262E-02. + Largest element of DIIS residual : -0.26561472E-02. + The total correlation energy is -2.058547067079 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.15619533E-02. + Largest element of DIIS residual : -0.79720928E-03. + The total correlation energy is -2.059774535138 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56051935E-03. + Largest element of DIIS residual : -0.41313328E-03. + The total correlation energy is -2.059479205276 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.37757078E-03. + Largest element of DIIS residual : -0.17966961E-03. + The total correlation energy is -2.059362531243 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23994855E-03. + Largest element of DIIS residual : -0.65978598E-04. + The total correlation energy is -2.059460128181 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.58984450E-04. + Largest element of DIIS residual : 0.45791552E-04. + The total correlation energy is -2.059416905518 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.46050599E-04. + Largest element of DIIS residual : -0.42016054E-04. + The total correlation energy is -2.059429913814 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20631513E-04. + Largest element of DIIS residual : 0.15852725E-04. + The total correlation energy is -2.059440220269 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.20766068E-04. + Largest element of DIIS residual : 0.10658765E-04. + The total correlation energy is -2.059434739917 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.65743646E-05. + Largest element of DIIS residual : 0.57601093E-05. + The total correlation energy is -2.059434592591 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.54109470E-05. + Largest element of DIIS residual : 0.47275990E-05. + The total correlation energy is -2.059435530670 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.32317141E-05. + Largest element of DIIS residual : 0.27862107E-05. + The total correlation energy is -2.059432459206 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10404422E-05. + Largest element of DIIS residual : 0.16472058E-05. + The total correlation energy is -2.059433618263 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12148778E-05. + Largest element of DIIS residual : 0.99912077E-06. + The total correlation energy is -2.059433149650 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11836441E-05. + Largest element of DIIS residual : 0.73533706E-06. + The total correlation energy is -2.059432590156 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.50094987E-06. + Largest element of DIIS residual : 0.25946449E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.059432481532 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13230 [ 26 178 ]-0.10803 [ 29 236 ]-0.10803 +[ 11 42 ] 0.06665 [ 26 179 ]-0.06258 [ 29 237 ]-0.06258 +[ 27 236 ]-0.06098 [ 22 178 ]-0.06098 [ 17 122 ] 0.05057 +[ 11 49 ]-0.04721 [ 22 179 ]-0.03619 [ 27 237 ]-0.03619 +[ 11 63 ] 0.03382 [ 8 36 ] 0.03275 [ 15 121 ] 0.03275 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3140530006. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 236 236]-0.04374 [ 26 26 178 178]-0.04374 [ 19 19 123 123]-0.04118 +[ 12 12 37 37]-0.04118 [ 26 11 178 46] 0.03133 [ 11 26 46 178] 0.03133 +[ 29 11 236 46] 0.03133 [ 11 29 46 236] 0.03133 [ 29 26 236 178]-0.02977 +[ 26 29 178 236]-0.02977 [ 17 17 122 122]-0.02743 [ 26 19 178 123] 0.02577 +[ 19 26 123 178] 0.02577 [ 29 12 236 37] 0.02577 [ 12 29 37 236] 0.02577 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7523020172. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.263542864669 -1828.271495607885 DIIS + 1 -1.776377257009 -1827.784330000225 DIIS + 2 -2.227966881428 -1828.235919624644 DIIS + 3 -2.027633770368 -1828.035586513583 DIIS + 4 -2.031982113867 -1828.039934857083 DIIS + 5 -2.058552896922 -1828.066505640138 DIIS + 6 -2.059224608455 -1828.067177351670 DIIS + 7 -2.058547067079 -1828.066499810294 DIIS + 8 -2.059774535138 -1828.067727278353 DIIS + 9 -2.059479205276 -1828.067431948492 DIIS + 10 -2.059362531243 -1828.067315274459 DIIS + 11 -2.059460128181 -1828.067412871397 DIIS + 12 -2.059416905518 -1828.067369648734 DIIS + 13 -2.059429913814 -1828.067382657030 DIIS + 14 -2.059440220269 -1828.067392963485 DIIS + 15 -2.059434739917 -1828.067387483133 DIIS + 16 -2.059434592591 -1828.067387335807 DIIS + 17 -2.059435530670 -1828.067388273886 DIIS + 18 -2.059432459206 -1828.067385202422 DIIS + 19 -2.059433618263 -1828.067386361479 DIIS + 20 -2.059433149650 -1828.067385892866 DIIS + 21 -2.059432481532 -1828.067385224748 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.067385224748 + E(CCSD + T(CCSD)) = -1828.239988483526 + E(CCSD(T)) = -1828.201243847905 + @CHECKOUT-I, Total execution time (CPU/WALL): 224986.65/ 7132.33 seconds. +--executable xvcc finished with status 0 in 7132.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.65644644E-01. + Largest element of DIIS residual : 0.65644644E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.62882185E-01. + Largest element of DIIS residual : 0.95544453E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.98191593E-02. + Largest element of DIIS residual : 0.24730961E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22120844E-02. + Largest element of DIIS residual : -0.16476275E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12585657E-02. + Largest element of DIIS residual : 0.70851247E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72453674E-03. + Largest element of DIIS residual : 0.54742110E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35345442E-03. + Largest element of DIIS residual : 0.23805988E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18603526E-03. + Largest element of DIIS residual : 0.12149401E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.99441157E-04. + Largest element of DIIS residual : 0.71620554E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.42232963E-04. + Largest element of DIIS residual : 0.28254183E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23668293E-04. + Largest element of DIIS residual : 0.13848283E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.88922597E-05. + Largest element of DIIS residual : 0.53123302E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.59432113E-05. + Largest element of DIIS residual : 0.34886074E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.24660171E-05. + Largest element of DIIS residual : -0.23007133E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.18368707E-05. + Largest element of DIIS residual : 0.13176480E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.99638526E-06. + Largest element of DIIS residual : -0.69686754E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5417.91/ 252.29 seconds. +--executable xlambda finished with status 0 in 252.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.15 seconds. +--executable xprepfc2f finished with status 0 in 0.18 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.007952743215810 0.0000000000D+00 + + + calling reload -8982246308284 -8982246308573 -8982246212836 -8982246129315 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000028 + E(SCF)= -1826.007952743215810 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3785034198 -7112.4706690751 A1' A1 (1) + 2 2 -31.9553354169 -869.5488837048 A1' A1 (1) + 3 182 -27.4410612826 -746.7092394650 A2'' B2 (3) + 4 112 -27.4303293565 -746.4172089093 E' B1 (2) + 5 3 -27.4303293565 -746.4172089093 E' A1 (1) + 6 183 -20.6963732276 -563.1769468844 E B2 (3) + 7 4 -20.6963725301 -563.1769279071 E A1 (1) + 8 5 -20.6727551502 -562.5342663274 A1 (1) + 9 113 -20.6727549185 -562.5342600227 B1 (2) + 10 6 -20.6727549185 -562.5342600225 A1 (1) + 11 184 -11.4214807497 -310.7942916746 E B2 (3) + 12 7 -11.4214784656 -310.7942295209 E A1 (1) + 13 8 -11.4061288572 -310.3765454432 A1 (1) + 14 114 -11.4061242380 -310.3764197492 B1 (2) + 15 9 -11.4061242380 -310.3764197490 A1 (1) + 16 10 -4.1391330099 -112.6315352764 A1' A1 (1) + 17 185 -2.7279629964 -74.2316469953 A2'' B2 (3) + 18 11 -2.7151936505 -73.8841754287 E' A1 (1) + 19 115 -2.7151936505 -73.8841754287 E' B1 (2) + 20 12 -1.5269638204 -41.5507979557 A1' A1 (1) + 21 186 -1.5268668889 -41.5481603136 A2'' B2 (3) + 22 13 -1.5044657985 -40.9385956549 A1' A1 (1) + 23 116 -1.5042561195 -40.9328899989 E' B1 (2) + 24 14 -1.5042561195 -40.9328899988 E' A1 (1) + 25 15 -0.8712965704 -23.7091850315 A1' A1 (1) + 26 187 -0.8317268522 -22.6324382592 A2'' B2 (3) + 27 117 -0.8122815867 -22.1033056851 E' B1 (2) + 28 16 -0.8122815867 -22.1033056850 E' A1 (1) + 29 17 -0.8112829092 -22.0761302886 A1' A1 (1) + 30 18 -0.7322358980 -19.9251517603 A1' A1 (1) + 31 252 -0.6704518430 -18.2439221523 E'' A2 (4) + 32 188 -0.6704518430 -18.2439221523 E'' B2 (3) + 33 189 -0.6700718832 -18.2335829201 A2'' B2 (3) + 34 118 -0.6676301066 -18.1671388011 E' B1 (2) + 35 19 -0.6676301066 -18.1671388011 E' A1 (1) + 36 20 -0.6455942673 -17.5675131284 E' A1 (1) + 37 119 -0.6455942673 -17.5675131283 E' B1 (2) + 38 120 -0.6339784508 -17.2514306909 A2' B1 (2) + 39 253 -0.6272041437 -17.0670924251 E'' A2 (4) + 40 190 -0.6272041437 -17.0670924250 E'' B2 (3) + 41 121 -0.6257354582 -17.0271274593 E' B1 (2) + 42 21 -0.6257354582 -17.0271274593 E' A1 (1) + 43 22 -0.6106756182 -16.6173283789 A1' A1 (1) + 44 191 -0.6036218635 -16.4253859557 A2'' B2 (3) + 45 192 -0.4876026303 -13.2683421194 E'' B2 (3) + 46 254 -0.4876026303 -13.2683421193 E'' A2 (4) + 47 23 -0.3530866355 -9.6079758112 E' A1 (1) + 48 122 -0.3530866355 -9.6079758107 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215526182 0.5864765572 A1' A1 (1) + 50 193 0.0288222185 0.7842924392 A2'' B2 (3) + 51 25 0.0301138286 0.8194389354 E' A1 (1) + 52 123 0.0301138286 0.8194389354 E' B1 (2) + 53 255 0.0779509434 2.1211530078 E'' A2 (4) + 54 194 0.0779509434 2.1211530078 E'' B2 (3) + 55 26 0.0797072519 2.1689445919 E' A1 (1) + 56 124 0.0797072520 2.1689445933 E' B1 (2) + 57 27 0.0817780378 2.2252935400 A1' A1 (1) + 58 28 0.0908458101 2.4720401679 A1' A1 (1) + 59 195 0.0986447175 2.6842592294 E'' B2 (3) + 60 256 0.0986447175 2.6842592294 E'' A2 (4) + 61 196 0.0996694605 2.7121439023 A2'' B2 (3) + 62 29 0.1075612912 2.9268915349 E' A1 (1) + 63 125 0.1075612912 2.9268915351 E' B1 (2) + 64 30 0.1203425824 3.2746881499 E' A1 (1) + 65 126 0.1203425824 3.2746881499 E' B1 (2) + 66 127 0.1251517362 3.4055518773 A2' B1 (2) + 67 197 0.1275967292 3.4720835193 A2'' B2 (3) + 68 198 0.1293953950 3.5210277033 A2'' B2 (3) + 69 31 0.1340341527 3.6472547191 E' A1 (1) + 70 128 0.1340341528 3.6472547206 E' B1 (2) + 71 32 0.1362585191 3.7077828035 A1' A1 (1) + 72 129 0.1432357761 3.8976436204 E' B1 (2) + 73 33 0.1432357761 3.8976436204 E' A1 (1) + 74 257 0.1438731605 3.9149877311 E'' A2 (4) + 75 199 0.1438731605 3.9149877314 E'' B2 (3) + 76 130 0.1511557321 4.1131565781 A2' B1 (2) + 77 34 0.1749229766 4.7598961820 A1' A1 (1) + 78 35 0.1794895609 4.8841592583 E' A1 (1) + 79 131 0.1794895610 4.8841592597 E' B1 (2) + 80 258 0.1817953225 4.9469022196 E'' A2 (4) + 81 200 0.1817953225 4.9469022197 E'' B2 (3) + 82 201 0.2025849679 5.5126172331 E'' B2 (3) + 83 259 0.2025849679 5.5126172332 E'' A2 (4) + 84 202 0.2068650941 5.6290853882 A2'' B2 (3) + 85 36 0.2205617245 6.0017896483 A1' A1 (1) + 86 37 0.2325005992 6.3266629467 E' A1 (1) + 87 132 0.2325005993 6.3266629494 E' B1 (2) + 88 38 0.2481077879 6.7513561409 A1' A1 (1) + 89 39 0.2533301378 6.8934635065 E' A1 (1) + 90 133 0.2533301380 6.8934635106 E' B1 (2) + 91 203 0.2744408288 7.4679146134 A2'' B2 (3) + 92 40 0.2961050793 8.0574288383 A1' A1 (1) + 93 134 0.3156879939 8.5903070361 E' B1 (2) + 94 41 0.3156879939 8.5903070362 E' A1 (1) + 95 204 0.3175162314 8.6400559092 A2'' B2 (3) + 96 135 0.3396023373 9.2410494051 E' B1 (2) + 97 42 0.3396023374 9.2410494052 E' A1 (1) + 98 43 0.3446391216 9.3781072716 A1' A1 (1) + 99 260 0.3463188141 9.4238140282 E'' A2 (4) + 100 205 0.3463188141 9.4238140287 E'' B2 (3) + 101 44 0.3515643922 9.5665534649 A1' A1 (1) + 102 206 0.3539577525 9.6316801100 A2'' B2 (3) + 103 136 0.3561507023 9.6913533082 A2' B1 (2) + 104 261 0.3674757879 9.9995245557 E'' A2 (4) + 105 207 0.3674757879 9.9995245558 E'' B2 (3) + 106 45 0.3840438733 10.4503650776 E' A1 (1) + 107 137 0.3840438733 10.4503650784 E' B1 (2) + 108 46 0.4166948606 11.3388436127 A1' A1 (1) + 109 208 0.4189691814 11.4007310284 E'' B2 (3) + 110 262 0.4189691814 11.4007310285 E'' A2 (4) + 111 138 0.4601363653 12.5209470512 E' B1 (2) + 112 47 0.4601363653 12.5209470521 E' A1 (1) + 113 48 0.4853682004 13.2075401917 A1' A1 (1) + 114 263 0.4915744492 13.3764208064 A1'' A2 (4) + 115 49 0.4992520867 13.5853399447 E' A1 (1) + 116 139 0.4992520869 13.5853399497 E' B1 (2) + 117 209 0.5066579951 13.7868649586 A2'' B2 (3) + 118 50 0.5102303437 13.8840735046 A1' A1 (1) + 119 264 0.5108857583 13.9019082441 E'' A2 (4) + 120 210 0.5108857584 13.9019082441 E'' B2 (3) + 121 140 0.5564946802 15.1429901020 E' B1 (2) + 122 51 0.5564946802 15.1429901023 E' A1 (1) + 123 141 0.5806407399 15.8000377915 E' B1 (2) + 124 52 0.5806407399 15.8000377924 E' A1 (1) + 125 211 0.5894716661 16.0403395091 A2'' B2 (3) + 126 212 0.6071702451 16.5219423296 E'' B2 (3) + 127 265 0.6071702451 16.5219423297 E'' A2 (4) + 128 53 0.6102837447 16.6066649589 E' A1 (1) + 129 142 0.6102837447 16.6066649594 E' B1 (2) + 130 54 0.6195192157 16.8579749024 A1' A1 (1) + 131 213 0.6729370765 18.3115487927 A2'' B2 (3) + 132 55 0.6753178721 18.3763335355 A1' A1 (1) + 133 143 0.6760446093 18.3961090600 A2' B1 (2) + 134 56 0.6905286519 18.7902398965 E' A1 (1) + 135 144 0.6905286521 18.7902399014 E' B1 (2) + 136 266 0.7249525725 19.7269623959 E'' A2 (4) + 137 214 0.7249525725 19.7269623959 E'' B2 (3) + 138 57 0.7394790698 20.1222484855 A1' A1 (1) + 139 58 0.7703938129 20.9634814110 E' A1 (1) + 140 145 0.7703938129 20.9634814112 E' B1 (2) + 141 215 0.7840482177 21.3350366570 A2'' B2 (3) + 142 267 0.7918513071 21.5473695134 E'' A2 (4) + 143 216 0.7918513071 21.5473695136 E'' B2 (3) + 144 59 0.8474017178 23.0589730380 E' A1 (1) + 145 146 0.8474017178 23.0589730380 E' B1 (2) + 146 60 0.8653909323 23.5484844489 A1' A1 (1) + 147 217 0.8834710627 24.0404698104 A2'' B2 (3) + 148 61 0.9102243076 24.7684626149 A1' A1 (1) + 149 147 0.9382363919 25.5307101805 E' B1 (2) + 150 62 0.9382363919 25.5307101807 E' A1 (1) + 151 63 0.9471041620 25.7720144712 A1' A1 (1) + 152 218 0.9539093365 25.9571926850 E'' B2 (3) + 153 268 0.9539093365 25.9571926851 E'' A2 (4) + 154 148 1.0214197758 27.7942451304 E' B1 (2) + 155 64 1.0214197758 27.7942451311 E' A1 (1) + 156 149 1.0284342951 27.9851199044 A2' B1 (2) + 157 150 1.0776345033 29.3239256334 E' B1 (2) + 158 65 1.0776345033 29.3239256351 E' A1 (1) + 159 66 1.0923426796 29.7241554591 A1' A1 (1) + 160 219 1.1019461187 29.9854783210 A2'' B2 (3) + 161 220 1.1133755564 30.2964891341 E'' B2 (3) + 162 269 1.1133755564 30.2964891342 E'' A2 (4) + 163 270 1.1251388211 30.6165838380 A1'' A2 (4) + 164 221 1.1506845378 31.3117181310 A2'' B2 (3) + 165 67 1.1577579412 31.5041952230 A1' A1 (1) + 166 151 1.1627829321 31.6409321769 E' B1 (2) + 167 68 1.1627829321 31.6409321770 E' A1 (1) + 168 69 1.1839385431 32.2166056189 E' A1 (1) + 169 152 1.1839385432 32.2166056198 E' B1 (2) + 170 153 1.1914138212 32.4200182754 A2' B1 (2) + 171 271 1.2016635259 32.6989269224 E'' A2 (4) + 172 222 1.2016635260 32.6989269225 E'' B2 (3) + 173 223 1.2519264858 34.0666515943 E'' B2 (3) + 174 272 1.2519264858 34.0666515943 E'' A2 (4) + 175 224 1.2777670301 34.7698085512 E'' B2 (3) + 176 273 1.2777670301 34.7698085512 E'' A2 (4) + 177 70 1.2952206717 35.2447462860 E' A1 (1) + 178 154 1.2952206717 35.2447462862 E' B1 (2) + 179 225 1.3189343590 35.8900285230 A2'' B2 (3) + 180 274 1.3501259392 36.7387945698 E'' A2 (4) + 181 226 1.3501259392 36.7387945698 E'' B2 (3) + 182 71 1.3553680560 36.8814398188 A1' A1 (1) + 183 227 1.3642780643 37.1238934719 A2'' B2 (3) + 184 72 1.3893822352 37.8070126910 E' A1 (1) + 185 155 1.3893822352 37.8070126919 E' B1 (2) + 186 73 1.4154062804 38.5151629624 A1' A1 (1) + 187 228 1.4335732893 39.0095124080 A2'' B2 (3) + 188 74 1.4369594482 39.1016544754 E' A1 (1) + 189 156 1.4369594482 39.1016544756 E' B1 (2) + 190 157 1.4632776042 39.8178079097 E' B1 (2) + 191 75 1.4632776043 39.8178079101 E' A1 (1) + 192 229 1.4888383531 40.5133512463 E'' B2 (3) + 193 275 1.4888383531 40.5133512465 E'' A2 (4) + 194 76 1.5023102296 40.8799396442 A1' A1 (1) + 195 158 1.5487875380 42.1446515013 E' B1 (2) + 196 77 1.5487875380 42.1446515019 E' A1 (1) + 197 159 1.5628242079 42.5266087091 A2' B1 (2) + 198 78 1.5941499912 43.3790266071 A1' A1 (1) + 199 160 1.6345112566 44.4773124760 E' B1 (2) + 200 79 1.6345112567 44.4773124777 E' A1 (1) + 201 276 1.6441030119 44.7383174063 A1'' A2 (4) + 202 277 1.6753327538 45.5881218874 E'' A2 (4) + 203 230 1.6753327538 45.5881218874 E'' B2 (3) + 204 80 1.6944232122 46.1075996678 A1' A1 (1) + 205 81 1.6996135647 46.2488363416 E' A1 (1) + 206 161 1.6996135648 46.2488363431 E' B1 (2) + 207 278 1.7243756823 46.9226478178 E'' A2 (4) + 208 231 1.7243756823 46.9226478179 E'' B2 (3) + 209 232 1.7334336236 47.1691269301 A2'' B2 (3) + 210 162 1.7441401648 47.4604667264 E' B1 (2) + 211 82 1.7441401648 47.4604667284 E' A1 (1) + 212 279 1.7609755640 47.9185812290 E'' A2 (4) + 213 233 1.7609755640 47.9185812290 E'' B2 (3) + 214 234 1.8433617768 50.1604240543 E'' B2 (3) + 215 280 1.8433617768 50.1604240544 E'' A2 (4) + 216 163 1.8743627462 51.0040033174 A2' B1 (2) + 217 83 1.8744501226 51.0063809493 A1' A1 (1) + 218 84 1.8770565089 51.0773043269 E' A1 (1) + 219 164 1.8770565089 51.0773043282 E' B1 (2) + 220 235 1.9142340936 52.0889578379 A2'' B2 (3) + 221 165 1.9616981776 53.3805212256 E' B1 (2) + 222 85 1.9616981777 53.3805212287 E' A1 (1) + 223 166 1.9999219373 54.4206426064 E' B1 (2) + 224 86 1.9999219373 54.4206426068 E' A1 (1) + 225 281 2.0418284978 55.5609780918 E'' A2 (4) + 226 236 2.0418284978 55.5609780920 E'' B2 (3) + 227 237 2.0939625228 56.9796170342 A2'' B2 (3) + 228 87 2.1552082470 58.6461979167 A1' A1 (1) + 229 282 2.1861466636 59.4880750318 E'' A2 (4) + 230 238 2.1861466636 59.4880750319 E'' B2 (3) + 231 88 2.2605259635 61.5120386797 A1' A1 (1) + 232 167 2.3290815812 63.3775318761 E' B1 (2) + 233 89 2.3290815815 63.3775318839 E' A1 (1) + 234 239 2.3304479361 63.4147122827 A2'' B2 (3) + 235 168 2.3802260854 64.7692445888 E' B1 (2) + 236 90 2.3802260854 64.7692445893 E' A1 (1) + 237 91 2.4665592817 67.1184902937 A1' A1 (1) + 238 169 2.5579373202 69.6050131330 E' B1 (2) + 239 92 2.5579373203 69.6050131354 E' A1 (1) + 240 170 2.6391805183 71.8157529459 A2' B1 (2) + 241 240 2.7402594988 74.5662518374 A2'' B2 (3) + 242 171 2.7531464673 74.9169240778 E' B1 (2) + 243 93 2.7531464675 74.9169240829 E' A1 (1) + 244 283 2.8006982796 76.2108746730 E'' A2 (4) + 245 241 2.8006982796 76.2108746730 E'' B2 (3) + 246 94 2.9299601759 79.7282696936 A1' A1 (1) + 247 242 2.9509365818 80.2990667169 A2'' B2 (3) + 248 95 3.0921115254 84.1406322340 A1' A1 (1) + 249 96 3.1309313876 85.1969743861 E' A1 (1) + 250 172 3.1309313876 85.1969743868 E' B1 (2) + 251 97 3.1761014088 86.4261131532 A1' A1 (1) + 252 98 3.2480938220 88.3851263102 A1' A1 (1) + 253 243 3.2901462572 89.5294312476 A2'' B2 (3) + 254 284 3.5930267926 97.7712296190 A1'' A2 (4) + 255 99 3.6131283146 98.3182198431 E' A1 (1) + 256 173 3.6131283147 98.3182198434 E' B1 (2) + 257 244 3.6197214075 98.4976270205 E'' B2 (3) + 258 285 3.6197214075 98.4976270205 E'' A2 (4) + 259 100 3.6647857936 99.7238913091 E' A1 (1) + 260 174 3.6647857937 99.7238913103 E' B1 (2) + 261 245 3.6654800920 99.7427841290 E'' B2 (3) + 262 286 3.6654800920 99.7427841291 E'' A2 (4) + 263 101 3.6885497394 100.3705411489 E' A1 (1) + 264 175 3.6885497394 100.3705411494 E' B1 (2) + 265 102 3.7209896500 101.2532759941 A1' A1 (1) + 266 246 3.7287592440 101.4646973943 E'' B2 (3) + 267 287 3.7287592440 101.4646973943 E'' A2 (4) + 268 103 3.7753633972 102.7328608764 E' A1 (1) + 269 176 3.7753633972 102.7328608765 E' B1 (2) + 270 247 3.7766788667 102.7686566196 A2'' B2 (3) + 271 288 3.8043725390 103.5222397538 E'' A2 (4) + 272 248 3.8043725390 103.5222397539 E'' B2 (3) + 273 177 3.8379574865 104.4361326380 A2' B1 (2) + 274 178 3.8540444490 104.8738811418 E' B1 (2) + 275 104 3.8540444490 104.8738811418 E' A1 (1) + 276 105 3.8940379713 105.9621602118 A1' A1 (1) + 277 106 4.1454552306 112.8035716481 A1' A1 (1) + 278 249 4.1505207677 112.9414119195 A2'' B2 (3) + 279 179 4.1888734387 113.9850411543 E' B1 (2) + 280 107 4.1888734387 113.9850411557 E' A1 (1) + 281 108 4.2806410649 116.4821652161 A1' A1 (1) + 282 250 4.3073813036 117.2098041025 E'' B2 (3) + 283 289 4.3073813036 117.2098041026 E'' A2 (4) + 284 109 4.6482259987 126.4846597812 A1' A1 (1) + 285 180 4.6654637865 126.9537238343 A2' B1 (2) + 286 110 4.7516207215 129.2981732253 E' A1 (1) + 287 181 4.7516207216 129.2981732264 E' B1 (2) + 288 111 4.9150060691 133.7441145587 A1' A1 (1) + 289 251 4.9661808713 135.1366517216 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.77/ 3.14 seconds. +--executable xvscf finished with status 0 in 3.17 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24246701 AO integrals were read. + 25768220 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43034270 AO integrals were read. + 45347029 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83719449 AO integrals were read. + 88343191 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58846530 AO integrals were read. + 61991559 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3785034 1 146 0.2325006 2 + 2 -31.9553354 1 147 0.2533301 2 + 3 -27.4303294 1 148 0.3156880 2 + 4 -20.6963725 1 149 0.3396023 2 + 5 -20.6727552 1 150 0.3561507 2 + 6 -20.6727549 1 151 0.3840439 2 + 7 -11.4214785 1 152 0.4601364 2 + 8 -11.4061289 1 153 0.4992521 2 + 9 -11.4061242 1 154 0.5564947 2 + 10 -4.1391330 1 155 0.5806407 2 + 11 -2.7151937 1 156 0.6102837 2 + 12 -1.5269638 1 157 0.6760446 2 + 13 -1.5044658 1 158 0.6905287 2 + 14 -1.5042561 1 159 0.7703938 2 + 15 -0.8712966 1 160 0.8474017 2 + 16 -0.8122816 1 161 0.9382364 2 + 17 -0.8112829 1 162 1.0214198 2 + 18 -0.7322359 1 163 1.0284343 2 + 19 -0.6676301 1 164 1.0776345 2 + 20 -0.6455943 1 165 1.1627829 2 + 21 -0.6257355 1 166 1.1839385 2 + 22 -0.6106756 1 167 1.1914138 2 + 23 -0.3530866 1 168 1.2952207 2 + 24 -27.4303294 2 169 1.3893822 2 + 25 -20.6727549 2 170 1.4369594 2 + 26 -11.4061242 2 171 1.4632776 2 + 27 -2.7151937 2 172 1.5487875 2 + 28 -1.5042561 2 173 1.5628242 2 + 29 -0.8122816 2 174 1.6345113 2 + 30 -0.6676301 2 175 1.6996136 2 + 31 -0.6455943 2 176 1.7441402 2 + 32 -0.6339785 2 177 1.8743627 2 + 33 -0.6257355 2 178 1.8770565 2 + 34 -0.3530866 2 179 1.9616982 2 + 35 -27.4410613 3 180 1.9999219 2 + 36 -20.6963732 3 181 2.3290816 2 + 37 -11.4214807 3 182 2.3802261 2 + 38 -2.7279630 3 183 2.5579373 2 + 39 -1.5268669 3 184 2.6391805 2 + 40 -0.8317269 3 185 2.7531465 2 + 41 -0.6704518 3 186 3.1309314 2 + 42 -0.6700719 3 187 3.6131283 2 + 43 -0.6272041 3 188 3.6647858 2 + 44 -0.6036219 3 189 3.6885497 2 + 45 -0.4876026 3 190 3.7753634 2 + 46 -0.6704518 4 191 3.8379575 2 + 47 -0.6272041 4 192 3.8540444 2 + 48 -0.4876026 4 193 4.1888734 2 + 49 0.0215526 1 194 4.6654638 2 + 50 0.0301138 1 195 4.7516207 2 + 51 0.0797073 1 196 0.0288222 3 + 52 0.0817780 1 197 0.0779509 3 + 53 0.0908458 1 198 0.0986447 3 + 54 0.1075613 1 199 0.0996695 3 + 55 0.1203426 1 200 0.1275967 3 + 56 0.1340342 1 201 0.1293954 3 + 57 0.1362585 1 202 0.1438732 3 + 58 0.1432358 1 203 0.1817953 3 + 59 0.1749230 1 204 0.2025850 3 + 60 0.1794896 1 205 0.2068651 3 + 61 0.2205617 1 206 0.2744408 3 + 62 0.2325006 1 207 0.3175162 3 + 63 0.2481078 1 208 0.3463188 3 + 64 0.2533301 1 209 0.3539578 3 + 65 0.2961051 1 210 0.3674758 3 + 66 0.3156880 1 211 0.4189692 3 + 67 0.3396023 1 212 0.5066580 3 + 68 0.3446391 1 213 0.5108858 3 + 69 0.3515644 1 214 0.5894717 3 + 70 0.3840439 1 215 0.6071702 3 + 71 0.4166949 1 216 0.6729371 3 + 72 0.4601364 1 217 0.7249526 3 + 73 0.4853682 1 218 0.7840482 3 + 74 0.4992521 1 219 0.7918513 3 + 75 0.5102303 1 220 0.8834711 3 + 76 0.5564947 1 221 0.9539093 3 + 77 0.5806407 1 222 1.1019461 3 + 78 0.6102837 1 223 1.1133756 3 + 79 0.6195192 1 224 1.1506845 3 + 80 0.6753179 1 225 1.2016635 3 + 81 0.6905287 1 226 1.2519265 3 + 82 0.7394791 1 227 1.2777670 3 + 83 0.7703938 1 228 1.3189344 3 + 84 0.8474017 1 229 1.3501259 3 + 85 0.8653909 1 230 1.3642781 3 + 86 0.9102243 1 231 1.4335733 3 + 87 0.9382364 1 232 1.4888384 3 + 88 0.9471042 1 233 1.6753328 3 + 89 1.0214198 1 234 1.7243757 3 + 90 1.0776345 1 235 1.7334336 3 + 91 1.0923427 1 236 1.7609756 3 + 92 1.1577579 1 237 1.8433618 3 + 93 1.1627829 1 238 1.9142341 3 + 94 1.1839385 1 239 2.0418285 3 + 95 1.2952207 1 240 2.0939625 3 + 96 1.3553681 1 241 2.1861467 3 + 97 1.3893822 1 242 2.3304479 3 + 98 1.4154063 1 243 2.7402595 3 + 99 1.4369594 1 244 2.8006983 3 + 100 1.4632776 1 245 2.9509366 3 + 101 1.5023102 1 246 3.2901463 3 + 102 1.5487875 1 247 3.6197214 3 + 103 1.5941500 1 248 3.6654801 3 + 104 1.6345113 1 249 3.7287592 3 + 105 1.6944232 1 250 3.7766789 3 + 106 1.6996136 1 251 3.8043725 3 + 107 1.7441402 1 252 4.1505208 3 + 108 1.8744501 1 253 4.3073813 3 + 109 1.8770565 1 254 4.9661809 3 + 110 1.9616982 1 255 0.0779509 4 + 111 1.9999219 1 256 0.0986447 4 + 112 2.1552082 1 257 0.1438732 4 + 113 2.2605260 1 258 0.1817953 4 + 114 2.3290816 1 259 0.2025850 4 + 115 2.3802261 1 260 0.3463188 4 + 116 2.4665593 1 261 0.3674758 4 + 117 2.5579373 1 262 0.4189692 4 + 118 2.7531465 1 263 0.4915744 4 + 119 2.9299602 1 264 0.5108858 4 + 120 3.0921115 1 265 0.6071702 4 + 121 3.1309314 1 266 0.7249526 4 + 122 3.1761014 1 267 0.7918513 4 + 123 3.2480938 1 268 0.9539093 4 + 124 3.6131283 1 269 1.1133756 4 + 125 3.6647858 1 270 1.1251388 4 + 126 3.6885497 1 271 1.2016635 4 + 127 3.7209897 1 272 1.2519265 4 + 128 3.7753634 1 273 1.2777670 4 + 129 3.8540444 1 274 1.3501259 4 + 130 3.8940380 1 275 1.4888384 4 + 131 4.1454552 1 276 1.6441030 4 + 132 4.1888734 1 277 1.6753328 4 + 133 4.2806411 1 278 1.7243757 4 + 134 4.6482260 1 279 1.7609756 4 + 135 4.7516207 1 280 1.8433618 4 + 136 4.9150061 1 281 2.0418285 4 + 137 0.0301138 2 282 2.1861467 4 + 138 0.0797073 2 283 2.8006983 4 + 139 0.1075613 2 284 3.5930268 4 + 140 0.1203426 2 285 3.6197214 4 + 141 0.1251517 2 286 3.6654801 4 + 142 0.1340342 2 287 3.7287592 4 + 143 0.1432358 2 288 3.8043725 4 + 144 0.1511557 2 289 4.3073813 4 + 145 0.1794896 2 +------------------------------------------------------------------------ + -261.37850341982721 -31.955335416897977 -27.430329356548725 -20.696372530146849 -20.672755150234980 -20.672754918537137 -11.421478465550297 -11.406128857205314 -11.406124238029197 -4.1391330099151675 -2.7151936504886933 -1.5269638204311988 -1.5044657984887997 -1.5042561194745983 -0.87129657037356878 -0.81228158672118977 -0.81128290921765700 -0.73223589802003342 -0.66763010663582278 -0.64559426730235592 -0.62573545817116349 -0.61067561816575688 -0.35308663547117830 -27.430329356548881 -20.672754918542829 -11.406124238033613 -2.7151936504884544 -1.5042561194791755 -0.81228158672542106 -0.66763010663686040 -0.64559426729894387 -0.63397845075580561 -0.62573545817123510 -0.35308663545200347 -27.441061282647595 -20.696373227552222 -11.421480749655540 -2.7279629963710770 -1.5268668888640964 -0.83172685219601572 -0.67045184304371475 -0.67007188322859557 -0.62720414372591371 -0.60362186347702362 -0.48760263027858042 -0.67045184304471828 -0.62720414372941435 -0.48760263027731393 2.1552618204253374E-002 3.0113828589624619E-002 7.9707251926185205E-002 8.1778037791144439E-002 9.0845810063688220E-002 0.10756129124040424 0.12034258243249507 0.13403415274830324 0.13625851905411887 0.14323577611380528 0.17492297660848838 0.17948956091169335 0.22056172448460684 0.23250059924023858 0.24810778789360469 0.25333013780086494 0.29610507925479362 0.31568799387770596 0.33960233735100354 0.34463912156787474 0.35156439216145863 0.38404387325582245 0.41669486060438993 0.46013636528838348 0.48536820041585083 0.49925208670896776 0.51023034369684661 0.55649468017500825 0.58064073994818122 0.61028374466560276 0.61951921571233493 0.67531787213480210 0.69052865193491042 0.73947906983308387 0.77039381287117270 0.84740171784144602 0.86539093226992581 0.91022430762924256 0.93823639193217301 0.94710416197408775 1.0214197757799137 1.0776345033274581 1.0923426796136109 1.1577579412209618 1.1627829321223304 1.1839385431214855 1.2952206717292243 1.3553680559583225 1.3893822351952141 1.4154062803873828 1.4369594482047110 1.4632776042581952 1.5023102296301996 1.5487875380080132 1.5941499911780685 1.6345112567010882 1.6944232121562512 1.6996135647250192 1.7441401648260302 1.8744501225664614 1.8770565088896163 1.9616981777081159 1.9999219373326467 2.1552082470265779 2.2605259635451316 2.3290815814920411 2.3802260854304498 2.4665592817196411 2.5579373202828926 2.7531464674771633 2.9299601759174032 3.0921115254298313 3.1309313875645288 3.1761014088373378 3.2480938220215512 3.6131283146426267 3.6647857936217934 3.6885497394028417 3.7209896500203961 3.7753633972306515 3.8540444489800647 3.8940379713219659 4.1454552306261210 4.1888734387425375 4.2806410649487976 4.6482259987255548 4.7516207215423902 4.9150060690656074 3.0113828591093340E-002 7.9707251977914562E-002 0.10756129124600496 0.12034258243277103 0.12515173621523501 0.13403415280078534 0.14323577611174415 0.15115573205654920 0.17948956096592111 0.23250059933929051 0.25333013795129561 0.31568799387477142 0.33960233734802425 0.35615070228927592 0.38404387328623790 0.46013636525347984 0.49925208689302747 0.55649468016362391 0.58064073991636178 0.61028374468479563 0.67604460933081012 0.69052865211598036 0.77039381287672304 0.84740171784155793 0.93823639192624719 1.0214197757547074 1.0284342950516672 1.0776345032642609 1.1627829321216736 1.1839385431546474 1.1914138211505942 1.2952206717353858 1.3893822352255758 1.4369594482134955 1.4632776042429922 1.5487875379863534 1.5628242079401917 1.6345112566392699 1.6996135647821253 1.7441401647511723 1.8743627461961379 1.8770565089376181 1.9616981775947511 1.9999219373162929 2.3290815812077064 2.3802260854102095 2.5579373201949784 2.6391805183248991 2.7531464672906969 3.1309313875911160 3.6131283146518958 3.6647857936635084 3.6885497394235514 3.7753633972364642 3.8379574864975035 3.8540444489773247 4.1888734386910453 4.6654637865368640 4.7516207215840005 2.8822218541864394E-002 7.7950943419222693E-002 9.8644717540699769E-002 9.9669460478428298E-002 0.12759672921600321 0.12939539498998245 0.14387316050213808 0.18179532245551774 0.20258496791815178 0.20686509412044526 0.27444082881039589 0.31751623143049457 0.34631881408524640 0.35395775247446482 0.36747578793707297 0.41896918141955219 0.50665799514790266 0.51088575835093686 0.58947166607744073 0.60717024514240403 0.67293707650044676 0.72495257245681988 0.78404821773786026 0.79185130711016616 0.88347106271813125 0.95390933652401977 1.1019461186592081 1.1133755564261354 1.1506845378163639 1.2016635259543635 1.2519264858207242 1.2777670300728012 1.3189343590296074 1.3501259391997551 1.3642780642993479 1.4335732893320832 1.4888383530817391 1.6753327538418883 1.7243756823454972 1.7334336235944767 1.7609755639632150 1.8433617768340900 1.9142340935842426 2.0418284978466970 2.0939625228397816 2.1861466636015301 2.3304479360896706 2.7402594988007563 2.8006982795678850 2.9509365818149047 3.2901462572311919 3.6197214074941346 3.6654800920194544 3.7287592439828758 3.7766788666673983 3.8043725389552310 4.1505207676997848 4.3073813036093309 4.9661808712599154 7.7950943418461427E-002 9.8644717540874602E-002 0.14387316049122503 0.18179532245409952 0.20258496792057748 0.34631881406579779 0.36747578793363167 0.41896918142322670 0.49157444918255799 0.51088575834958183 0.60717024514321216 0.72495257245538336 0.79185130710392226 0.95390933652674170 1.1133755564304244 1.1251388210556965 1.2016635259489694 1.2519264858228691 1.2777670300742230 1.3501259391990950 1.4888383530863230 1.6441030119145175 1.6753327538416045 1.7243756823416148 1.7609755639627462 1.8433617768365953 2.0418284978410828 2.1861466635969382 2.8006982795665896 3.5930267925663095 3.6197214074949717 3.6654800920218591 3.7287592439830886 3.8043725389510881 4.3073813036110282 + @CHECKOUT-I, Total execution time (CPU/WALL): 833.70/ 110.82 seconds. +--executable xvtran finished with status 0 in 110.88 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893339 + PPPH 85132182 + PPHH 16999760 + PHPH 8734121 + PHHH 3506184 + HHHH 184413 + + TOTAL 221449999 + @CHECKOUT-I, Total execution time (CPU/WALL): 28.66/ 25.76 seconds. +--executable xintprc finished with status 0 in 25.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.76/ 6.77 seconds. +--executable xfillfc finished with status 0 in 6.79 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 25 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00133 2.00115 2.00115 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98237 1.98218 1.98216 1.98216 1.98209 + 1.96256 1.96214 1.96210 1.96210 1.96162 1.95501 1.93833 1.93833 + 1.93827 1.93742 1.93742 1.93677 1.93677 1.93521 1.93104 1.93104 + 1.93047 1.93047 1.92757 1.91610 1.89759 1.89759 1.87602 1.87602 + 0.12001 0.12001 0.10769 0.10769 0.08019 0.07913 0.07609 0.07584 + 0.07584 0.06465 0.06465 0.02841 0.02690 0.02690 0.02650 0.02450 + 0.02283 0.02283 0.01995 0.01813 0.01813 0.01546 0.01300 0.01300 + 0.01251 0.01249 0.01225 0.01147 0.01147 0.01050 0.00951 0.00951 + 0.00931 0.00931 0.00885 0.00885 0.00878 0.00878 0.00861 0.00861 + 0.00824 0.00824 0.00820 0.00820 0.00776 0.00766 0.00763 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00622 + 0.00622 0.00590 0.00590 0.00535 0.00528 0.00528 0.00522 0.00519 + 0.00519 0.00439 0.00423 0.00423 0.00412 0.00391 0.00391 0.00335 + 0.00335 0.00316 0.00307 0.00307 0.00299 0.00277 0.00257 0.00257 + 0.00250 0.00250 0.00232 0.00232 0.00232 0.00228 0.00213 0.00213 + 0.00205 0.00205 0.00200 0.00170 0.00156 0.00156 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00130 0.00128 0.00128 0.00127 0.00127 + 0.00122 0.00122 0.00104 0.00103 0.00102 0.00099 0.00099 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00066 + 0.00066 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00054 0.00050 0.00047 0.00046 0.00046 0.00046 0.00044 + 0.00044 0.00044 0.00044 0.00044 0.00044 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00036 0.00036 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00028 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1140.23/ 131.37 seconds. +--executable xdens finished with status 0 in 131.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 59.68/ 42.58 seconds. +--executable xanti finished with status 0 in 42.73 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 942.25/ 30.89 seconds. +--executable xbcktrn finished with status 0 in 30.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9270040182 + C #2 z -0.0000000001 + C #3 x -2.5777748137 + C #3 z -1.4882789825 + C #4 z 1.4882789826 + O #5 y 3.4679859986 + O #5 z -0.0000000000 + O #6 x 2.9755396143 + O #6 z 1.7179285973 + O #7 z -1.7179285973 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4635020091 -0.0000000000 + C #2 2 0.0000000000 1.4635020091 -0.0000000000 + C #3 1 -1.2888874069 0.0000000000 -0.7441394912 + C #3 2 1.2888874069 0.0000000000 -0.7441394912 + C #4 0.0000000000 0.0000000000 1.4882789826 + O #5 1 0.0000000000 1.7339929993 -0.0000000000 + O #5 2 0.0000000000 -1.7339929993 -0.0000000000 + O #6 1 1.4877698071 0.0000000000 0.8589642986 + O #6 2 -1.4877698071 0.0000000000 0.8589642986 + O #7 0.0000000000 0.0000000000 -1.7179285973 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000015 + C #2 y 1.8545818220 + C #2 z 0.0000000161 + C #3 x 0.6706934786 + C #3 z 0.3872250399 + C #4 z -0.3872250575 + O #5 y -121.6684809995 + O #5 z -0.0000000030 + O #6 x -104.7171725693 + O #6 z -60.4584877696 + O #7 z 60.4584877726 + + + FE#1 0.0000000000 0.0000000000 0.0000000015 + C #2 1 0.0000000000 0.9272909110 0.0000000080 + C #2 2 0.0000000000 -0.9272909110 0.0000000080 + C #3 1 0.3353467393 0.0000000000 0.1936125199 + C #3 2 -0.3353467393 0.0000000000 0.1936125199 + C #4 0.0000000000 0.0000000000 -0.3872250575 + O #5 1 0.0000000000 -60.8342404997 -0.0000000015 + O #5 2 0.0000000000 60.8342404997 -0.0000000015 + O #6 1 -52.3585862846 0.0000000000 -30.2292438848 + O #6 2 52.3585862846 0.0000000000 -30.2292438848 + O #7 0.0000000000 0.0000000000 60.4584877726 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000000 + C #2 y -2.2413319925 + C #2 z -0.0000000004 + C #3 x -1.8816173052 + C #3 z -1.0863522573 + C #4 z 1.0863522576 + O #5 y 1.6073334023 + O #5 z 0.0000000001 + O #6 x 1.4128281169 + O #6 z 0.8156966936 + O #7 z -0.8156966936 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -1.1206659963 -0.0000000002 + C #2 2 0.0000000000 1.1206659963 -0.0000000002 + C #3 1 -0.9408086526 0.0000000000 -0.5431761287 + C #3 2 0.9408086526 0.0000000000 -0.5431761287 + C #4 0.0000000000 0.0000000000 1.0863522576 + O #5 1 0.0000000000 0.8036667011 0.0000000000 + O #5 2 0.0000000000 -0.8036667011 0.0000000000 + O #6 1 0.7064140585 0.0000000000 0.4078483468 + O #6 2 -0.7064140585 0.0000000000 0.4078483468 + O #7 0.0000000000 0.0000000000 -0.8156966936 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 4.09 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000015 + C #2 y -15.4901558858 + C #2 z -0.0000000156 + C #3 x -12.4946506720 + C #3 z -7.2137899089 + C #4 z 7.2137899262 + O #5 y 71.5601547020 + O #5 z 0.0000000029 + O #6 x 61.7266972032 + O #6 z 35.6379252444 + O #7 z -35.6379252475 + + + FE#1 0.0000000000 0.0000000000 -0.0000000015 + C #2 1 0.0000000000 -7.7450779429 -0.0000000078 + C #2 2 0.0000000000 7.7450779429 -0.0000000078 + C #3 1 -6.2473253360 0.0000000000 -3.6068949545 + C #3 2 6.2473253360 0.0000000000 -3.6068949545 + C #4 0.0000000000 0.0000000000 7.2137899262 + O #5 1 0.0000000000 35.7800773510 0.0000000014 + O #5 2 0.0000000000 -35.7800773510 0.0000000014 + O #6 1 30.8633486016 0.0000000000 17.8189626222 + O #6 2 -30.8633486016 0.0000000000 17.8189626222 + O #7 0.0000000000 0.0000000000 -35.6379252475 + + + Evaluation of 2e integral derivatives required 4156.28 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0161635165 + C #2 z -0.0000000000 + C #3 x 0.0137439036 + C #3 z 0.0079350465 + C #4 z -0.0079350465 + O #5 y -0.0194406396 + O #5 z 0.0000000000 + O #6 x -0.0157845223 + O #6 z -0.0091131982 + O #7 z 0.0091131982 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0080817583 -0.0000000000 + C #2 2 0.0000000000 -0.0080817583 -0.0000000000 + C #3 1 0.0068719518 0.0000000000 0.0039675232 + C #3 2 -0.0068719518 0.0000000000 0.0039675232 + C #4 0.0000000000 0.0000000000 -0.0079350465 + O #5 1 0.0000000000 -0.0097203198 0.0000000000 + O #5 2 0.0000000000 0.0097203198 0.0000000000 + O #6 1 -0.0078922611 0.0000000000 -0.0045565991 + O #6 2 0.0078922611 0.0000000000 -0.0045565991 + O #7 0.0000000000 0.0000000000 0.0091131982 + + + Molecular gradient norm 0.370E-01 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4160.35/ 209.48 seconds. +--executable xvdint finished with status 0 in 209.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 2. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000216 + 0.000000000000000 0.008081758259398 -0.000000000000237 + 0.000000000000000 -0.008081758259398 -0.000000000000237 + 0.006871951805392 0.000000000000000 0.003967523225004 + -0.006871951805392 0.000000000000000 0.003967523225004 + 0.000000000000000 0.000000000000000 -0.007935046450214 + 0.000000000000000 -0.009720319783346 0.000000000000030 + 0.000000000000000 0.009720319783346 0.000000000000030 + -0.007892261134685 0.000000000000000 -0.004556599090826 + 0.007892261134685 0.000000000000000 -0.004556599090826 + 0.000000000000000 0.000000000000000 0.009113198183244 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.448902768157413 -0.008081758259398 + [rFeCE] 3.450938901675784 -0.007935046449774 + [a90 ] 1.570796326794897 -0.000000000000182 + [rFeCE] 3.450938901675783 -0.007935046449774 + [a120 ] 2.094395102393195 -0.000000000000310 + [dn90 ] -1.570796326794897 -0.000000000000672 + [rFeCE] 3.450938901675783 -0.007935046449774 + [a120 ] 2.094395102393195 -0.000000000000310 + [d90 ] 1.570796326794897 0.000000000000094 + [rFeCA] 3.448902768157413 -0.008081758259398 + [a90 ] 1.570796326794897 -0.000000000000182 + [dn90 ] -1.570796326794897 -0.000000000000672 + [rFeOA] 5.644119795801342 0.009720319783346 + [a90 ] 1.570796326794897 -0.000000000000182 + [d90 ] 1.570796326794897 0.000000000000094 + [rFeOA] 5.644119795801342 0.009720319783346 + [a90 ] 1.570796326794897 -0.000000000000182 + [dn90 ] -1.570796326794897 -0.000000000000672 + [rFeOE] 5.651283219474262 0.009113198181982 + [a90 ] 1.570796326794897 -0.000000000000182 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.651283219474262 0.009113198181982 + [a90 ] 1.570796326794897 -0.000000000000182 + [d0 ] -0.000000000000000 0.000000000000000 + [rFeOE] 5.651283219474262 0.009113198181982 + [a90 ] 1.570796326794897 -0.000000000000182 + [d0 ] 0.000000000000000 0.000000000000000 + 1 -1 0 **** + Hessian from cycle 1 read. + BFGS update using last two gradients and previous step. + Optimization cycle 2. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.214394 0.258958 -0.275019 -0.313699 + rFeCE 0.258958 1.312568 -0.328945 -0.375580 + rFeOA -0.275019 -0.328945 1.304305 0.352644 + rFeOE -0.313699 -0.375580 0.352644 1.407927 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.517154 0.602047 0.440778 0.419292 + rFeCE 0.547219 -0.480515 -0.464785 0.503619 + rFeOA 0.495652 -0.472096 0.534681 -0.495550 + rFeOE 0.432934 0.428684 -0.551186 -0.570081 + The eigenvalues of the Hessian matrix: + 0.96221 1.00000 1.00000 2.27699 + Gradients along Hessian eigenvectors: + 0.00022 0.00000 0.00000 -0.02752 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00768. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0080817583 0.0018531899 1.8250807386 1.8269339285 + rFeCE -0.0079350464 0.0018224989 1.8261582140 1.8279807129 + rFeOA 0.0097203198 -0.0022830181 2.9867395569 2.9844565387 + rFeOE 0.0091131982 -0.0021350405 2.9905302774 2.9883952369 +-------------------------------------------------------------------------- + Minimum force: 0.007935046 / RMS force: 0.008743780 + Updating structure... + Rotational constants (in cm-1): + 0.0263627746 0.0263627746 0.0307160099 + Rotational constants (in MHz): + 790.3362098859 790.3362098859 920.8429398377 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45240479 -0.00000000 + C 6 -2.99158337 0.00000000 -1.72719146 + C 6 0.00000000 -0.00000000 3.45438293 + C 6 2.99158337 0.00000000 -1.72719146 + C 6 -0.00000000 3.45240479 0.00000000 + O 8 0.00000000 -5.63980552 -0.00000000 + O 8 -0.00000000 5.63980552 0.00000000 + O 8 -4.89066073 0.00000000 -2.82362429 + O 8 -0.00000000 -0.00000000 5.64724858 + O 8 4.89066073 -0.00000000 -2.82362429 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82693 0.00000 + C [ 3] 1.82798 2.58442 0.00000 + C [ 4] 1.82798 2.58442 3.16616 0.00000 + C [ 5] 1.82798 2.58442 3.16616 3.16616 0.00000 + C [ 6] 1.82693 3.65387 2.58442 2.58442 2.58442 + O [ 7] 2.98446 1.15752 3.49978 3.49978 3.49978 + O [ 8] 2.98446 4.81139 3.49978 3.49978 3.49978 + O [ 9] 2.98840 3.50260 1.16041 4.21126 4.21126 + O [10] 2.98840 3.50260 4.21126 1.16041 4.21126 + O [11] 2.98840 3.50260 4.21126 4.21126 1.16041 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81139 0.00000 + O [ 8] 1.15752 5.96891 0.00000 + O [ 9] 3.50260 4.22344 4.22344 0.00000 + O [10] 3.50260 4.22344 4.22344 5.17605 0.00000 + O [11] 3.50260 4.22344 4.22344 5.17605 5.17605 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263627746 0.0307160099 0.0263627746 + Rotational constants (in MHz): + 790.3362098859 920.8429398377 790.3362098859 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.76/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 1.4010000000000000E-002 0.0000000000000000 0.0000000000000000 + 17 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 1.4069999999999999E-002 0.0000000000000000 0.0000000000000000 + 9 4 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 3.2430000000000000E-002 0.0000000000000000 0.0000000000000000 + 3 2 + 3.2242999999999999 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OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209853143. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1211.30/ 56.90 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1212.21/ 57.10 seconds. +--executable xvmol finished with status 0 in 57.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.050614703124893 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.016178855340740 0.4379105881D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.012744160573902 0.8811987624D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.012394826863556 0.1647587734D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.012372332670793 0.1042105833D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.012369582823112 0.1842983980D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.012369329244621 0.8175716170D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.012369313751833 0.3641913712D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.012369313122917 0.1176956815D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.012369313267527 0.1089928131D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.012369313428962 0.1246047910D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.012369313455338 0.7852145734D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.012369313472618 0.4514414822D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.012369313435329 0.3579743969D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.012369313435329 0.9426129230D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.012369313428962 0.2715076328D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.012369313421686 0.1777301857D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.012369313421232 0.9709682969D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.012369313426689 0.3703212137D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.012369313453519 0.4897844974D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.012369313458066 0.3836549833D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.012369313433055 0.2767110341D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.012369313455338 0.1923975157D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.012369313450336 0.1091743984D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.012369313448517 0.1874367150D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 25 -1826.012369313441695 0.2051474324D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 26 -1826.012369313436238 0.1155088070D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000611 + E(SCF)= -1826.012369313434419 0.3391994463D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3762058173 -7112.4081481311 A1' A1 (1) + 2 2 -31.9528279081 -869.4806509210 A1' A1 (1) + 3 182 -27.4386023496 -746.6423284954 A2'' B2 (3) + 4 3 -27.4278372793 -746.3493960412 E' A1 (1) + 5 112 -27.4278372793 -746.3493960412 E' B1 (2) + 6 183 -20.6958918833 -563.1638488419 E B2 (3) + 7 4 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12.5363807291 E' B1 (2) + 113 48 0.4855442261 13.2123300942 A1' A1 (1) + 114 263 0.4919171617 13.3857464875 A1'' A2 (4) + 115 49 0.4997555175 13.5990389931 E' A1 (1) + 116 139 0.4997555178 13.5990390012 E' B1 (2) + 117 209 0.5071949725 13.8014768547 A2'' B2 (3) + 118 50 0.5108342387 13.9005063243 A1' A1 (1) + 119 210 0.5109297091 13.9031042042 E'' B2 (3) + 120 264 0.5109297091 13.9031042042 E'' A2 (4) + 121 140 0.5567356270 15.1495466001 E' B1 (2) + 122 51 0.5567356271 15.1495466001 E' A1 (1) + 123 141 0.5810954155 15.8124101421 E' B1 (2) + 124 52 0.5810954155 15.8124101436 E' A1 (1) + 125 211 0.5905977083 16.0709806753 A2'' B2 (3) + 126 265 0.6073354256 16.5264371190 E'' A2 (4) + 127 212 0.6073354256 16.5264371190 E'' B2 (3) + 128 142 0.6110419412 16.6272965351 E' B1 (2) + 129 53 0.6110419413 16.6272965371 E' A1 (1) + 130 54 0.6210400872 16.8993599195 A1' A1 (1) + 131 213 0.6743769409 18.3507294961 A2'' B2 (3) + 132 55 0.6752832284 18.3753908322 A1' A1 (1) + 133 143 0.6765722021 18.4104655902 A2' B1 (2) + 134 56 0.6915840965 18.8189600020 E' A1 (1) + 135 144 0.6915840965 18.8189600028 E' B1 (2) + 136 266 0.7255859566 19.7441976543 E'' A2 (4) + 137 214 0.7255859566 19.7441976543 E'' B2 (3) + 138 57 0.7403326232 20.1454748530 A1' A1 (1) + 139 58 0.7707289588 20.9726011945 E' A1 (1) + 140 145 0.7707289588 20.9726011963 E' B1 (2) + 141 215 0.7844255763 21.3453051053 A2'' B2 (3) + 142 267 0.7924443661 21.5635074684 E'' A2 (4) + 143 216 0.7924443661 21.5635074685 E'' B2 (3) + 144 146 0.8515051407 23.1706328494 E' B1 (2) + 145 59 0.8515051407 23.1706328517 E' A1 (1) + 146 60 0.8671177865 23.5954745427 A1' A1 (1) + 147 217 0.8869654237 24.1355562072 A2'' B2 (3) + 148 61 0.9153981630 24.9092503763 A1' A1 (1) + 149 62 0.9387900267 25.5457753479 E' A1 (1) + 150 147 0.9387900267 25.5457753481 E' B1 (2) + 151 63 0.9477038341 25.7883323783 A1' A1 (1) + 152 218 0.9540641100 25.9614042857 E'' B2 (3) + 153 268 0.9540641100 25.9614042858 E'' A2 (4) + 154 148 1.0222174018 27.8159496382 E' B1 (2) + 155 64 1.0222174018 27.8159496386 E' A1 (1) + 156 149 1.0292156521 28.0063817097 A2' B1 (2) + 157 150 1.0782927107 29.3418363683 E' B1 (2) + 158 65 1.0782927110 29.3418363776 E' A1 (1) + 159 66 1.0955811500 29.8122787176 A1' A1 (1) + 160 219 1.1026947525 30.0058496846 A2'' B2 (3) + 161 220 1.1142875232 30.3213050107 E'' B2 (3) + 162 269 1.1142875232 30.3213050108 E'' A2 (4) + 163 270 1.1257990568 30.6345497649 A1'' A2 (4) + 164 221 1.1520153098 31.3479302780 A2'' B2 (3) + 165 67 1.1576290338 31.5006874724 A1' A1 (1) + 166 151 1.1634346143 31.6586653516 E' B1 (2) + 167 68 1.1634346143 31.6586653517 E' A1 (1) + 168 152 1.1846169316 32.2350655073 E' B1 (2) + 169 69 1.1846169317 32.2350655104 E' A1 (1) + 170 153 1.1921127142 32.4390361209 A2' B1 (2) + 171 222 1.2021292375 32.7115995775 E'' B2 (3) + 172 271 1.2021292375 32.7115995776 E'' A2 (4) + 173 272 1.2534787790 34.1088916390 E'' A2 (4) + 174 223 1.2534787790 34.1088916391 E'' B2 (3) + 175 273 1.2788078976 34.7981319956 E'' A2 (4) + 176 224 1.2788078976 34.7981319956 E'' B2 (3) + 177 154 1.2964380521 35.2778728913 E' B1 (2) + 178 70 1.2964380522 35.2778728921 E' A1 (1) + 179 225 1.3195209555 35.9059906254 A2'' B2 (3) + 180 274 1.3511975638 36.7679549588 E'' A2 (4) + 181 226 1.3511975638 36.7679549589 E'' B2 (3) + 182 71 1.3559301946 36.8967363883 A1' A1 (1) + 183 227 1.3646191549 37.1331750194 A2'' B2 (3) + 184 155 1.3901950429 37.8291303122 E' B1 (2) + 185 72 1.3901950429 37.8291303126 E' A1 (1) + 186 73 1.4166443929 38.5488537171 A1' A1 (1) + 187 228 1.4341023172 39.0239079876 A2'' B2 (3) + 188 156 1.4376397290 39.1201658574 E' B1 (2) + 189 74 1.4376397291 39.1201658583 E' A1 (1) + 190 157 1.4639492051 39.8360830991 E' B1 (2) + 191 75 1.4639492052 39.8360831017 E' A1 (1) + 192 229 1.4894237592 40.5292809578 E'' B2 (3) + 193 275 1.4894237592 40.5292809578 E'' A2 (4) + 194 76 1.5032659623 40.9059464533 A1' A1 (1) + 195 158 1.5504348261 42.1894764884 E' B1 (2) + 196 77 1.5504348261 42.1894764897 E' A1 (1) + 197 159 1.5645858910 42.5745465414 A2' B1 (2) + 198 78 1.5946631104 43.3929892915 A1' A1 (1) + 199 160 1.6350171527 44.4910786068 E' B1 (2) + 200 79 1.6350171527 44.4910786086 E' A1 (1) + 201 276 1.6450882190 44.7651262542 A1'' A2 (4) + 202 277 1.6760169186 45.6067389559 E'' A2 (4) + 203 230 1.6760169186 45.6067389560 E'' B2 (3) + 204 80 1.6941176232 46.0992841688 A1' A1 (1) + 205 161 1.7014799328 46.2996228000 E' B1 (2) + 206 81 1.7014799328 46.2996228001 E' A1 (1) + 207 278 1.7263882882 46.9774136080 E'' A2 (4) + 208 231 1.7263882882 46.9774136080 E'' B2 (3) + 209 232 1.7359714201 47.2381838840 A2'' B2 (3) + 210 162 1.7455434335 47.4986516097 E' B1 (2) + 211 82 1.7455434337 47.4986516149 E' A1 (1) + 212 233 1.7625156453 47.9604889725 E'' B2 (3) + 213 279 1.7625156453 47.9604889725 E'' A2 (4) + 214 234 1.8462823595 50.2398971488 E'' B2 (3) + 215 280 1.8462823595 50.2398971488 E'' A2 (4) + 216 83 1.8740729039 50.9961163082 A1' A1 (1) + 217 163 1.8759091556 51.0460832575 A2' B1 (2) + 218 164 1.8779862270 51.1026032441 E' B1 (2) + 219 84 1.8779862272 51.1026032483 E' A1 (1) + 220 235 1.9159870060 52.1366570103 A2'' B2 (3) + 221 165 1.9642815384 53.4508180481 E' B1 (2) + 222 85 1.9642815387 53.4508180538 E' A1 (1) + 223 166 2.0017519244 54.4704390855 E' B1 (2) + 224 86 2.0017519244 54.4704390871 E' A1 (1) + 225 236 2.0431674204 55.5974120275 E'' B2 (3) + 226 281 2.0431674204 55.5974120275 E'' A2 (4) + 227 237 2.0946369120 56.9979680970 A2'' B2 (3) + 228 87 2.1593612768 58.7592076034 A1' A1 (1) + 229 238 2.1862584351 59.4911164901 E'' B2 (3) + 230 282 2.1862584351 59.4911164901 E'' A2 (4) + 231 88 2.2604661923 61.5104122227 A1' A1 (1) + 232 167 2.3282665965 63.3553550149 E' B1 (2) + 233 89 2.3282665996 63.3553551005 E' A1 (1) + 234 239 2.3323705924 63.4670304214 A2'' B2 (3) + 235 168 2.3840630328 64.8736532366 E' B1 (2) + 236 90 2.3840630332 64.8736532465 E' A1 (1) + 237 91 2.4749608347 67.3471081719 A1' A1 (1) + 238 169 2.5570610598 69.5811688748 E' B1 (2) + 239 92 2.5570610607 69.5811689009 E' A1 (1) + 240 170 2.6388152022 71.8058121885 A2' B1 (2) + 241 240 2.7462577332 74.7294720932 A2'' B2 (3) + 242 171 2.7600201121 75.1039654607 E' B1 (2) + 243 93 2.7600201131 75.1039654885 E' A1 (1) + 244 241 2.7994467399 76.1768185463 E'' B2 (3) + 245 283 2.7994467399 76.1768185463 E'' A2 (4) + 246 94 2.9328589366 79.8071489819 A1' A1 (1) + 247 242 2.9510379014 80.3018237616 A2'' B2 (3) + 248 95 3.0930544962 84.1662917724 A1' A1 (1) + 249 96 3.1290764726 85.1464995825 E' A1 (1) + 250 172 3.1290764726 85.1464995844 E' B1 (2) + 251 97 3.1769464492 86.4491078710 A1' A1 (1) + 252 98 3.2546932508 88.5647058973 A1' A1 (1) + 253 243 3.2977059702 89.7351414960 A2'' B2 (3) + 254 284 3.5932940054 97.7785008489 A1'' A2 (4) + 255 173 3.6138186627 98.3370051688 E' B1 (2) + 256 99 3.6138186627 98.3370051690 E' A1 (1) + 257 285 3.6201835776 98.5102033087 E'' A2 (4) + 258 244 3.6201835776 98.5102033087 E'' B2 (3) + 259 286 3.6661065850 99.7598318704 E'' A2 (4) + 260 245 3.6661065850 99.7598318704 E'' B2 (3) + 261 174 3.6683490140 99.8208514653 E' B1 (2) + 262 100 3.6683490141 99.8208514668 E' A1 (1) + 263 175 3.6918614374 100.4606570334 E' B1 (2) + 264 101 3.6918614375 100.4606570352 E' A1 (1) + 265 102 3.7217597111 101.2742304212 A1' A1 (1) + 266 287 3.7295381115 101.4858914556 E'' A2 (4) + 267 246 3.7295381115 101.4858914557 E'' B2 (3) + 268 176 3.7761018810 102.7529560423 E' B1 (2) + 269 103 3.7761018810 102.7529560426 E' A1 (1) + 270 247 3.7776422495 102.7948715981 A2'' B2 (3) + 271 288 3.8057418731 103.5595012308 E'' A2 (4) + 272 248 3.8057418731 103.5595012308 E'' B2 (3) + 273 177 3.8403929559 104.5024051303 A2' B1 (2) + 274 178 3.8573166831 104.9629231604 E' B1 (2) + 275 104 3.8573166832 104.9629231605 E' A1 (1) + 276 105 3.9029614039 106.2049791569 A1' A1 (1) + 277 106 4.1508692787 112.9508953853 A1' A1 (1) + 278 249 4.1569167343 113.1154550194 A2'' B2 (3) + 279 179 4.1921460759 114.0740941413 E' B1 (2) + 280 107 4.1921460760 114.0740941436 E' A1 (1) + 281 108 4.2816110211 116.5085590647 A1' A1 (1) + 282 250 4.3091598923 117.2582019608 E'' B2 (3) + 283 289 4.3091598923 117.2582019609 E'' A2 (4) + 284 109 4.6436765109 126.3608619240 A1' A1 (1) + 285 180 4.6688626925 127.0462127685 A2' B1 (2) + 286 181 4.7522209230 129.3145055361 E' B1 (2) + 287 110 4.7522209230 129.3145055379 E' A1 (1) + 288 111 4.9127060051 133.6815266363 A1' A1 (1) + 289 251 4.9665707055 135.1472596503 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 115.41/ 30.68 seconds. +--executable xvscf finished with status 0 in 30.70 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24247281 AO integrals were read. + 17919365 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43035378 AO integrals were read. + 34238220 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83722042 AO integrals were read. + 66569929 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58848442 AO integrals were read. + 49657789 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5294702 1 136 0.5810954 2 + 2 -1.5068009 1 137 0.6110419 2 + 3 -1.5065942 1 138 0.6765722 2 + 4 -0.8696754 1 139 0.6915841 2 + 5 -0.8118297 1 140 0.7707290 2 + 6 -0.8111450 1 141 0.8515051 2 + 7 -0.7322852 1 142 0.9387900 2 + 8 -0.6681809 1 143 1.0222174 2 + 9 -0.6463140 1 144 1.0292157 2 + 10 -0.6258244 1 145 1.0782927 2 + 11 -0.6092882 1 146 1.1634346 2 + 12 -0.3511561 1 147 1.1846169 2 + 13 -1.5065942 2 148 1.1921127 2 + 14 -0.8118297 2 149 1.2964381 2 + 15 -0.6681809 2 150 1.3901950 2 + 16 -0.6463140 2 151 1.4376397 2 + 17 -0.6351707 2 152 1.4639492 2 + 18 -0.6258244 2 153 1.5504348 2 + 19 -0.3511561 2 154 1.5645859 2 + 20 -1.5293777 3 155 1.6350172 2 + 21 -0.8313665 3 156 1.7014799 2 + 22 -0.6713071 3 157 1.7455434 2 + 23 -0.6700402 3 158 1.8759092 2 + 24 -0.6284969 3 159 1.8779862 2 + 25 -0.6042055 3 160 1.9642815 2 + 26 -0.4859363 3 161 2.0017519 2 + 27 -0.6713071 4 162 2.3282666 2 + 28 -0.6284969 4 163 2.3840630 2 + 29 -0.4859363 4 164 2.5570611 2 + 30 0.0215934 1 165 2.6388152 2 + 31 0.0301389 1 166 2.7600201 2 + 32 0.0798009 1 167 3.1290765 2 + 33 0.0817558 1 168 3.6138187 2 + 34 0.0910070 1 169 3.6683490 2 + 35 0.1082483 1 170 3.6918614 2 + 36 0.1219165 1 171 3.7761019 2 + 37 0.1351895 1 172 3.8403930 2 + 38 0.1362830 1 173 3.8573167 2 + 39 0.1434436 1 174 4.1921461 2 + 40 0.1749351 1 175 4.6688627 2 + 41 0.1794663 1 176 4.7522209 2 + 42 0.2210505 1 177 0.0288148 3 + 43 0.2328994 1 178 0.0793131 3 + 44 0.2484856 1 179 0.0993915 3 + 45 0.2533935 1 180 0.1001379 3 + 46 0.2975016 1 181 0.1289182 3 + 47 0.3159892 1 182 0.1293509 3 + 48 0.3396617 1 183 0.1438375 3 + 49 0.3450770 1 184 0.1824144 3 + 50 0.3515485 1 185 0.2037589 3 + 51 0.3840865 1 186 0.2071458 3 + 52 0.4172651 1 187 0.2746655 3 + 53 0.4607035 1 188 0.3177375 3 + 54 0.4855442 1 189 0.3466371 3 + 55 0.4997555 1 190 0.3536111 3 + 56 0.5108342 1 191 0.3681887 3 + 57 0.5567356 1 192 0.4190031 3 + 58 0.5810954 1 193 0.5071950 3 + 59 0.6110419 1 194 0.5109297 3 + 60 0.6210401 1 195 0.5905977 3 + 61 0.6752832 1 196 0.6073354 3 + 62 0.6915841 1 197 0.6743769 3 + 63 0.7403326 1 198 0.7255860 3 + 64 0.7707290 1 199 0.7844256 3 + 65 0.8515051 1 200 0.7924444 3 + 66 0.8671178 1 201 0.8869654 3 + 67 0.9153982 1 202 0.9540641 3 + 68 0.9387900 1 203 1.1026948 3 + 69 0.9477038 1 204 1.1142875 3 + 70 1.0222174 1 205 1.1520153 3 + 71 1.0782927 1 206 1.2021292 3 + 72 1.0955811 1 207 1.2534788 3 + 73 1.1576290 1 208 1.2788079 3 + 74 1.1634346 1 209 1.3195210 3 + 75 1.1846169 1 210 1.3511976 3 + 76 1.2964381 1 211 1.3646192 3 + 77 1.3559302 1 212 1.4341023 3 + 78 1.3901950 1 213 1.4894238 3 + 79 1.4166444 1 214 1.6760169 3 + 80 1.4376397 1 215 1.7263883 3 + 81 1.4639492 1 216 1.7359714 3 + 82 1.5032660 1 217 1.7625156 3 + 83 1.5504348 1 218 1.8462824 3 + 84 1.5946631 1 219 1.9159870 3 + 85 1.6350172 1 220 2.0431674 3 + 86 1.6941176 1 221 2.0946369 3 + 87 1.7014799 1 222 2.1862584 3 + 88 1.7455434 1 223 2.3323706 3 + 89 1.8740729 1 224 2.7462577 3 + 90 1.8779862 1 225 2.7994467 3 + 91 1.9642815 1 226 2.9510379 3 + 92 2.0017519 1 227 3.2977060 3 + 93 2.1593613 1 228 3.6201836 3 + 94 2.2604662 1 229 3.6661066 3 + 95 2.3282666 1 230 3.7295381 3 + 96 2.3840630 1 231 3.7776422 3 + 97 2.4749608 1 232 3.8057419 3 + 98 2.5570611 1 233 4.1569167 3 + 99 2.7600201 1 234 4.3091599 3 + 100 2.9328589 1 235 4.9665707 3 + 101 3.0930545 1 236 0.0793131 4 + 102 3.1290765 1 237 0.0993915 4 + 103 3.1769464 1 238 0.1438375 4 + 104 3.2546933 1 239 0.1824144 4 + 105 3.6138187 1 240 0.2037589 4 + 106 3.6683490 1 241 0.3466371 4 + 107 3.6918614 1 242 0.3681887 4 + 108 3.7217597 1 243 0.4190031 4 + 109 3.7761019 1 244 0.4919172 4 + 110 3.8573167 1 245 0.5109297 4 + 111 3.9029614 1 246 0.6073354 4 + 112 4.1508693 1 247 0.7255860 4 + 113 4.1921461 1 248 0.7924444 4 + 114 4.2816110 1 249 0.9540641 4 + 115 4.6436765 1 250 1.1142875 4 + 116 4.7522209 1 251 1.1257991 4 + 117 4.9127060 1 252 1.2021292 4 + 118 0.0301389 2 253 1.2534788 4 + 119 0.0798009 2 254 1.2788079 4 + 120 0.1082483 2 255 1.3511976 4 + 121 0.1219165 2 256 1.4894238 4 + 122 0.1274867 2 257 1.6450882 4 + 123 0.1351895 2 258 1.6760169 4 + 124 0.1434436 2 259 1.7263883 4 + 125 0.1510442 2 260 1.7625156 4 + 126 0.1794663 2 261 1.8462824 4 + 127 0.2328994 2 262 2.0431674 4 + 128 0.2533935 2 263 2.1862584 4 + 129 0.3159892 2 264 2.7994467 4 + 130 0.3396617 2 265 3.5932940 4 + 131 0.3559803 2 266 3.6201836 4 + 132 0.3840865 2 267 3.6661066 4 + 133 0.4607035 2 268 3.7295381 4 + 134 0.4997555 2 269 3.8057419 4 + 135 0.5567356 2 270 4.3091599 4 +------------------------------------------------------------------------ + -1.5294702165855276 -1.5068008578029815 -1.5065941828140259 -0.86967538153729984 -0.81182968495219165 -0.81114498187087680 -0.73228524265904360 -0.66818092192604406 -0.64631396863966295 -0.62582440735259737 -0.60928817996279450 -0.35115608428343281 -1.5065941828145353 -0.81182968495270169 -0.66818092192608192 -0.64631396863927615 -0.63517073920419409 -0.62582440735254663 -0.35115608428132861 -1.5293776692694991 -0.83136646531696545 -0.67130708516704551 -0.67004017260365201 -0.62849690881844222 -0.60420549228902642 -0.48593633315703327 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1.2964380521769954 1.3559301945786737 1.3901950428798810 1.4166443929166208 1.4376397290532332 1.4639492052321572 1.5032659623358504 1.5504348260980219 1.5946631104198805 1.6350171527334616 1.6941176231690867 1.7014799328474481 1.7455434336699807 1.8740729039222954 1.8779862272007970 1.9642815386531063 2.0017519244201583 2.1593612768453090 2.2604661923473719 2.3282665996497327 2.3840630332107180 2.4749608346605756 2.5570610607349815 2.7600201130703317 2.9328589365974183 3.0930544961726718 3.1290764725524491 3.1769464492199808 3.2546932508157012 3.6138186627082294 3.6683490140681090 3.6918614374902567 3.7217597110932483 3.7761018810446592 3.8573166831536994 3.9029614039008251 4.1508692786739383 4.1921460760290019 4.2816110210972473 4.6436765109137994 4.7522209230224579 4.9127060051020957 3.0138934981072826E-002 7.9800940062420736E-002 0.10824829243146339 0.12191653125401401 0.12748665750670962 0.13518945167125948 0.14344363596972026 0.15104419056319351 0.17946632733527521 0.23289936714176190 0.25339345422897291 0.31598918591893133 0.33966170924450340 0.35598025642568637 0.38408647914197264 0.46070354251341572 0.49975551780278665 0.55673562704876067 0.58109541546295851 0.61104194118650490 0.67657220213955260 0.69158409648627606 0.77072895883188319 0.85150514065235916 0.93879002667923606 1.0222174017893493 1.0292156520690616 1.0782927107021545 1.1634346143376344 1.1846169315773634 1.1921127141560286 1.2964380521473922 1.3901950428660812 1.4376397290204421 1.4639492051352390 1.5504348260501626 1.5645858909701194 1.6350171526662065 1.7014799328448511 1.7455434334771069 1.8759091556336338 1.8779862270465773 1.9642815384406833 2.0017519243632074 2.3282665965042875 2.3840630328492063 2.5570610597785497 2.6388152021894591 2.7600201120516936 3.1290764726204796 3.6138186627000803 3.6683490140116919 3.6918614374246252 3.7761018810342883 3.8403929559230572 3.8573166831488352 4.1921460759451827 4.6688626925325893 4.7522209229571946 2.8814828572781385E-002 7.9313086438010633E-002 9.9391513330268369E-002 0.10013793151636897 0.12891818550673792 0.12935087626693859 0.14383749893539954 0.18241440052583527 0.20375892372789559 0.20714582236349377 0.27466548451288797 0.31773753388837939 0.34663709803428355 0.35361108865889773 0.36818865974341741 0.41900314769054942 0.50719497247845746 0.51092970907766111 0.59059770828649982 0.60733542562169118 0.67437694094176026 0.72558595658648206 0.78442557629238052 0.79244436607678426 0.88696542371273834 0.95406411001316549 1.1026947525416622 1.1142875231666713 1.1520153098126698 1.2021292374839987 1.2534787789976771 1.2788078975652151 1.3195209555358942 1.3511975638430707 1.3646191549160394 1.4341023171804685 1.4894237592406776 1.6760169185647831 1.7263882882201140 1.7359714201095133 1.7625156452920794 1.8462823594922337 1.9159870060214002 2.0431674204228298 2.0946369120281036 2.1862584351417094 2.3323705924254230 2.7462577331956624 2.7994467398617737 2.9510379013503814 3.2977059702162510 3.6201835776089157 3.6661065850269039 3.7295381114532491 3.7776422494594244 3.8057418731155019 4.1569167343167175 4.3091598922833967 4.9665707054906454 7.9313086438124639E-002 9.9391513328092096E-002 0.14383749893950626 0.18241440052487656 0.20375892372112994 0.34663709804238707 0.36818865973968484 0.41900314767951491 0.49191716168088578 0.51092970907881130 0.60733542562103515 0.72558595658498382 0.79244436607220403 0.95406411001382652 1.1142875231681235 1.1257990567633473 1.2021292374858630 1.2534787789948885 1.2788078975641433 1.3511975638396305 1.4894237592426829 1.6450882190054714 1.6760169185643823 1.7263882882182253 1.7625156452923882 1.8462823594933750 2.0431674204231958 2.1862584351418883 2.7994467398631713 3.5932940053643003 3.6201835776088029 3.6661065850268164 3.7295381114521460 3.8057418731154091 4.3091598922844501 + @CHECKOUT-I, Total execution time (CPU/WALL): 691.88/ 100.27 seconds. +--executable xvtran finished with status 0 in 100.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893222 + PPPH 51314666 + PPHH 6165946 + PHPH 3213648 + PHHH 773167 + HHHH 24654 + + TOTAL 168385303 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.012369313434 a.u. + E2(AA) = -0.351010737452 a.u. + E2(AB) = -1.556090818165 a.u. + E2(TOT) = -2.258112293068 a.u. + Total MP2 energy = -1828.270481606502 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 37 37]-0.05570 [ 19 19 123 123]-0.05570 [ 26 26 178 178]-0.04846 +[ 29 29 236 236]-0.04846 [ 29 26 236 178]-0.04160 [ 26 29 178 236]-0.04160 +[ 29 12 236 37] 0.04155 [ 12 29 37 236] 0.04155 [ 26 19 178 123] 0.04155 +[ 19 26 123 178] 0.04155 [ 19 12 123 37]-0.03957 [ 12 19 37 123]-0.03957 +[ 26 12 178 37] 0.03849 [ 12 26 37 178] 0.03849 [ 29 19 236 123] 0.03849 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7770444766. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 27.94/ 21.27 seconds. +--executable xintprc finished with status 0 in 21.45 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.258112293068 a.u. + The total correlation energy is -1.774548517224 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10956268E+00. + Largest element of DIIS residual : -0.10956268E+00. + The total correlation energy is -2.223062328590 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11735058E+00. + Largest element of DIIS residual : -0.43146775E-01. + The total correlation energy is -2.024417115425 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.44897692E-01. + Largest element of DIIS residual : -0.17831405E-01. + The total correlation energy is -2.028605969283 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17539687E-01. + Largest element of DIIS residual : -0.98665036E-02. + The total correlation energy is -2.055103452502 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.51341048E-02. + Largest element of DIIS residual : -0.46320201E-02. + The total correlation energy is -2.055782669223 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40937248E-02. + Largest element of DIIS residual : -0.26550174E-02. + The total correlation energy is -2.055127888010 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.15077226E-02. + Largest element of DIIS residual : -0.79810335E-03. + The total correlation energy is -2.056356178633 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56172408E-03. + Largest element of DIIS residual : -0.43865136E-03. + The total correlation energy is -2.056070726906 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.40536544E-03. + Largest element of DIIS residual : -0.18307120E-03. + The total correlation energy is -2.055946927273 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.24032953E-03. + Largest element of DIIS residual : -0.64351654E-04. + The total correlation energy is -2.056047293236 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.57874519E-04. + Largest element of DIIS residual : 0.46922393E-04. + The total correlation energy is -2.056002573587 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.45282879E-04. + Largest element of DIIS residual : -0.41119844E-04. + The total correlation energy is -2.056015787770 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.21180595E-04. + Largest element of DIIS residual : 0.16703391E-04. + The total correlation energy is -2.056024925201 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.20425040E-04. + Largest element of DIIS residual : 0.10927818E-04. + The total correlation energy is -2.056020147153 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.69352873E-05. + Largest element of DIIS residual : 0.60177533E-05. + The total correlation energy is -2.056019630878 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.56169934E-05. + Largest element of DIIS residual : 0.49021112E-05. + The total correlation energy is -2.056020679936 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.33613287E-05. + Largest element of DIIS residual : 0.28669924E-05. + The total correlation energy is -2.056017510696 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.11273579E-05. + Largest element of DIIS residual : 0.15533043E-05. + The total correlation energy is -2.056018717233 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12495642E-05. + Largest element of DIIS residual : 0.10168707E-05. + The total correlation energy is -2.056018161288 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11543608E-05. + Largest element of DIIS residual : 0.72380116E-06. + The total correlation energy is -2.056017639143 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.50470121E-06. + Largest element of DIIS residual : 0.25608841E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.056017505443 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13274 [ 26 178 ]-0.10594 [ 29 236 ]-0.10594 +[ 26 179 ]-0.06738 [ 29 237 ]-0.06738 [ 11 42 ] 0.06506 +[ 22 178 ]-0.05840 [ 27 236 ]-0.05840 [ 17 122 ] 0.04994 +[ 11 49 ]-0.04883 [ 22 179 ]-0.03804 [ 27 237 ]-0.03804 +[ 8 36 ] 0.03457 [ 15 121 ] 0.03457 [ 11 63 ] 0.03354 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3134785463. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 178 178]-0.04148 [ 29 29 236 236]-0.04148 [ 12 12 37 37]-0.03920 +[ 19 19 123 123]-0.03920 [ 26 11 178 46] 0.03063 [ 11 26 46 178] 0.03063 +[ 29 11 236 46] 0.03063 [ 11 29 46 236] 0.03063 [ 29 26 236 178]-0.02825 +[ 26 29 178 236]-0.02825 [ 17 17 122 122]-0.02728 [ 26 26 179 178]-0.02675 +[ 26 26 178 179]-0.02675 [ 29 29 237 236]-0.02675 [ 29 29 236 237]-0.02675 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7510818815. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.258112293068 -1828.270481606502 DIIS + 1 -1.774548517224 -1827.786917830658 DIIS + 2 -2.223062328590 -1828.235431642024 DIIS + 3 -2.024417115425 -1828.036786428860 DIIS + 4 -2.028605969283 -1828.040975282718 DIIS + 5 -2.055103452502 -1828.067472765936 DIIS + 6 -2.055782669223 -1828.068151982658 DIIS + 7 -2.055127888010 -1828.067497201444 DIIS + 8 -2.056356178633 -1828.068725492067 DIIS + 9 -2.056070726906 -1828.068440040341 DIIS + 10 -2.055946927273 -1828.068316240707 DIIS + 11 -2.056047293236 -1828.068416606670 DIIS + 12 -2.056002573587 -1828.068371887022 DIIS + 13 -2.056015787770 -1828.068385101205 DIIS + 14 -2.056024925201 -1828.068394238635 DIIS + 15 -2.056020147153 -1828.068389460588 DIIS + 16 -2.056019630878 -1828.068388944312 DIIS + 17 -2.056020679936 -1828.068389993371 DIIS + 18 -2.056017510696 -1828.068386824130 DIIS + 19 -2.056018717233 -1828.068388030668 DIIS + 20 -2.056018161288 -1828.068387474722 DIIS + 21 -2.056017505443 -1828.068386818878 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068386818878 + E(CCSD + T(CCSD)) = -1828.239998707870 + E(CCSD(T)) = -1828.201417647710 + @CHECKOUT-I, Total execution time (CPU/WALL): 218985.53/ 6943.97 seconds. +--executable xvcc finished with status 0 in 6944.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.65110064E-01. + Largest element of DIIS residual : 0.65110064E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.62332846E-01. + Largest element of DIIS residual : 0.96526356E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.95679687E-02. + Largest element of DIIS residual : 0.23777847E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22143145E-02. + Largest element of DIIS residual : -0.15612603E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12188577E-02. + Largest element of DIIS residual : 0.72202558E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72840815E-03. + Largest element of DIIS residual : 0.54816317E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35932819E-03. + Largest element of DIIS residual : 0.24139890E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18829141E-03. + Largest element of DIIS residual : 0.12425926E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.10084028E-03. + Largest element of DIIS residual : 0.70783264E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.41306719E-04. + Largest element of DIIS residual : 0.26852268E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24038412E-04. + Largest element of DIIS residual : 0.15078772E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.81793945E-05. + Largest element of DIIS residual : 0.59103077E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.66351902E-05. + Largest element of DIIS residual : 0.36177830E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.25317948E-05. + Largest element of DIIS residual : -0.23567439E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.18695152E-05. + Largest element of DIIS residual : 0.12897932E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.95597838E-06. + Largest element of DIIS residual : 0.64734197E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4649.87/ 215.25 seconds. +--executable xlambda finished with status 0 in 215.34 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.012369313434419 0.0000000000D+00 + + + calling reload -9051875971516 -9051875971805 -9051875876068 -9051875792547 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000611 + E(SCF)= -1826.012369313434419 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3762058173 -7112.4081481311 A1' A1 (1) + 2 2 -31.9528279081 -869.4806509210 A1' A1 (1) + 3 182 -27.4386023496 -746.6423284954 A2'' B2 (3) + 4 3 -27.4278372793 -746.3493960412 E' A1 (1) + 5 112 -27.4278372793 -746.3493960412 E' B1 (2) + 6 183 -20.6958918833 -563.1638488419 E B2 (3) + 7 4 -20.6958911934 -563.1638300674 E A1 (1) + 8 5 -20.6722343473 -562.5200945595 A1 (1) + 9 113 -20.6722341155 -562.5200882512 B1 (2) + 10 6 -20.6722341155 -562.5200882512 A1 (1) + 11 184 -11.4193584173 -310.7365400754 E B2 (3) + 12 7 -11.4193561060 -310.7364771804 E A1 (1) + 13 8 -11.4040948713 -310.3211978723 A1 (1) + 14 114 -11.4040902644 -310.3210725116 B1 (2) + 15 9 -11.4040902644 -310.3210725116 A1 (1) + 16 10 -4.1367053601 -112.5654755653 A1' A1 (1) + 17 185 -2.7255534071 -74.1660787383 A2'' B2 (3) + 18 115 -2.7127859449 -73.8186584294 E' B1 (2) + 19 11 -2.7127859449 -73.8186584294 E' A1 (1) + 20 12 -1.5294702166 -41.6190004624 A1' A1 (1) + 21 186 -1.5293776693 -41.6164821219 A2'' B2 (3) + 22 13 -1.5068008578 -41.0021358491 A1' A1 (1) + 23 116 -1.5065941828 -40.9965119368 E' B1 (2) + 24 14 -1.5065941828 -40.9965119368 E' A1 (1) + 25 15 -0.8696753815 -23.6650702406 A1' A1 (1) + 26 187 -0.8313664653 -22.6226316336 A2'' B2 (3) + 27 117 -0.8118296850 -22.0910088127 E' B1 (2) + 28 16 -0.8118296850 -22.0910088127 E' A1 (1) + 29 17 -0.8111449819 -22.0723770947 A1' A1 (1) + 30 18 -0.7322852427 -19.9264944962 A1' A1 (1) + 31 252 -0.6713070852 -18.2671944736 E'' A2 (4) + 32 188 -0.6713070852 -18.2671944736 E'' B2 (3) + 33 189 -0.6700401726 -18.2327200301 A2'' B2 (3) + 34 118 -0.6681809219 -18.1821272471 E' B1 (2) + 35 19 -0.6681809219 -18.1821272471 E' A1 (1) + 36 20 -0.6463139686 -17.5870971974 E' A1 (1) + 37 119 -0.6463139686 -17.5870971974 E' B1 (2) + 38 120 -0.6351707392 -17.2838745089 A2' B1 (2) + 39 253 -0.6284969088 -17.1022703516 E'' A2 (4) + 40 190 -0.6284969088 -17.1022703516 E'' B2 (3) + 41 21 -0.6258244074 -17.0295478895 E' A1 (1) + 42 121 -0.6258244074 -17.0295478895 E' B1 (2) + 43 22 -0.6092881800 -16.5795742661 A1' A1 (1) + 44 191 -0.6042054923 -16.4412673031 A2'' B2 (3) + 45 254 -0.4859363332 -13.2229998695 E'' A2 (4) + 46 192 -0.4859363332 -13.2229998695 E'' B2 (3) + 47 23 -0.3511560843 -9.5554428427 E' A1 (1) + 48 122 -0.3511560843 -9.5554428426 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215933941 0.5875861268 A1' A1 (1) + 50 193 0.0288148286 0.7840913479 A2'' B2 (3) + 51 123 0.0301389350 0.8201221150 E' B1 (2) + 52 25 0.0301389350 0.8201221150 E' A1 (1) + 53 194 0.0793130864 2.1582188037 E'' B2 (3) + 54 255 0.0793130864 2.1582188037 E'' A2 (4) + 55 26 0.0798009400 2.1714939741 E' A1 (1) + 56 124 0.0798009401 2.1714939757 E' B1 (2) + 57 27 0.0817557958 2.2246883054 A1' A1 (1) + 58 28 0.0910070302 2.4764271916 A1' A1 (1) + 59 256 0.0993915133 2.7045805759 E'' A2 (4) + 60 195 0.0993915133 2.7045805759 E'' B2 (3) + 61 196 0.1001379315 2.7248916474 A2'' B2 (3) + 62 29 0.1082482924 2.9455857872 E' A1 (1) + 63 125 0.1082482924 2.9455857877 E' B1 (2) + 64 126 0.1219165313 3.3175174748 E' B1 (2) + 65 30 0.1219165313 3.3175174748 E' A1 (1) + 66 127 0.1274866575 3.4690883158 A2' B1 (2) + 67 197 0.1289181855 3.5080421731 A2'' B2 (3) + 68 198 0.1293508763 3.5198162872 A2'' B2 (3) + 69 128 0.1351894517 3.6786920011 E' B1 (2) + 70 31 0.1351894517 3.6786920011 E' A1 (1) + 71 32 0.1362830094 3.7084492185 A1' A1 (1) + 72 33 0.1434436360 3.9032997743 E' A1 (1) + 73 129 0.1434436360 3.9032997747 E' B1 (2) + 74 199 0.1438374989 3.9140173308 E'' B2 (3) + 75 257 0.1438374989 3.9140173309 E'' A2 (4) + 76 130 0.1510441906 4.1101213798 A2' B1 (2) + 77 34 0.1749350698 4.7602252556 A1' A1 (1) + 78 131 0.1794663273 4.8835270405 E' B1 (2) + 79 35 0.1794663275 4.8835270446 E' A1 (1) + 80 258 0.1824144005 4.9637481904 E'' A2 (4) + 81 200 0.1824144005 4.9637481904 E'' B2 (3) + 82 259 0.2037589237 5.5445621945 E'' A2 (4) + 83 201 0.2037589237 5.5445621947 E'' B2 (3) + 84 202 0.2071458224 5.6367243920 A2'' B2 (3) + 85 36 0.2210505034 6.0150899980 A1' A1 (1) + 86 37 0.2328993671 6.3375139713 E' A1 (1) + 87 132 0.2328993671 6.3375139729 E' B1 (2) + 88 38 0.2484856264 6.7616376481 A1' A1 (1) + 89 39 0.2533934540 6.8951864277 E' A1 (1) + 90 133 0.2533934542 6.8951864341 E' B1 (2) + 91 203 0.2746654845 7.4740278058 A2'' B2 (3) + 92 40 0.2975016182 8.0954305950 A1' A1 (1) + 93 134 0.3159891859 8.5985028883 E' B1 (2) + 94 41 0.3159891859 8.5985028889 E' A1 (1) + 95 204 0.3177375339 8.6460778552 A2'' B2 (3) + 96 42 0.3396617092 9.2426649964 E' A1 (1) + 97 135 0.3396617092 9.2426649966 E' B1 (2) + 98 43 0.3450769526 9.3900212587 A1' A1 (1) + 99 205 0.3466370980 9.4324749753 E'' B2 (3) + 100 260 0.3466370980 9.4324749755 E'' A2 (4) + 101 44 0.3515484776 9.5661204088 A1' A1 (1) + 102 206 0.3536110887 9.6222469080 A2'' B2 (3) + 103 136 0.3559802564 9.6867152404 A2' B1 (2) + 104 261 0.3681886597 10.0189227837 E'' A2 (4) + 105 207 0.3681886597 10.0189227838 E'' B2 (3) + 106 137 0.3840864791 10.4515244427 E' B1 (2) + 107 45 0.3840864793 10.4515244467 E' A1 (1) + 108 46 0.4172651335 11.3543615268 A1' A1 (1) + 109 262 0.4190031477 11.4016552973 E'' A2 (4) + 110 208 0.4190031477 11.4016552976 E'' B2 (3) + 111 47 0.4607035425 12.5363807289 E' A1 (1) + 112 138 0.4607035425 12.5363807291 E' B1 (2) + 113 48 0.4855442261 13.2123300942 A1' A1 (1) + 114 263 0.4919171617 13.3857464875 A1'' A2 (4) + 115 49 0.4997555175 13.5990389931 E' A1 (1) + 116 139 0.4997555178 13.5990390012 E' B1 (2) + 117 209 0.5071949725 13.8014768547 A2'' B2 (3) + 118 50 0.5108342387 13.9005063243 A1' A1 (1) + 119 210 0.5109297091 13.9031042042 E'' B2 (3) + 120 264 0.5109297091 13.9031042042 E'' A2 (4) + 121 140 0.5567356270 15.1495466001 E' B1 (2) + 122 51 0.5567356271 15.1495466001 E' A1 (1) + 123 141 0.5810954155 15.8124101421 E' B1 (2) + 124 52 0.5810954155 15.8124101436 E' A1 (1) + 125 211 0.5905977083 16.0709806753 A2'' B2 (3) + 126 265 0.6073354256 16.5264371190 E'' A2 (4) + 127 212 0.6073354256 16.5264371190 E'' B2 (3) + 128 142 0.6110419412 16.6272965351 E' B1 (2) + 129 53 0.6110419413 16.6272965371 E' A1 (1) + 130 54 0.6210400872 16.8993599195 A1' A1 (1) + 131 213 0.6743769409 18.3507294961 A2'' B2 (3) + 132 55 0.6752832284 18.3753908322 A1' A1 (1) + 133 143 0.6765722021 18.4104655902 A2' B1 (2) + 134 56 0.6915840965 18.8189600020 E' A1 (1) + 135 144 0.6915840965 18.8189600028 E' B1 (2) + 136 266 0.7255859566 19.7441976543 E'' A2 (4) + 137 214 0.7255859566 19.7441976543 E'' B2 (3) + 138 57 0.7403326232 20.1454748530 A1' A1 (1) + 139 58 0.7707289588 20.9726011945 E' A1 (1) + 140 145 0.7707289588 20.9726011963 E' B1 (2) + 141 215 0.7844255763 21.3453051053 A2'' B2 (3) + 142 267 0.7924443661 21.5635074684 E'' A2 (4) + 143 216 0.7924443661 21.5635074685 E'' B2 (3) + 144 146 0.8515051407 23.1706328494 E' B1 (2) + 145 59 0.8515051407 23.1706328517 E' A1 (1) + 146 60 0.8671177865 23.5954745427 A1' A1 (1) + 147 217 0.8869654237 24.1355562072 A2'' B2 (3) + 148 61 0.9153981630 24.9092503763 A1' A1 (1) + 149 62 0.9387900267 25.5457753479 E' A1 (1) + 150 147 0.9387900267 25.5457753481 E' B1 (2) + 151 63 0.9477038341 25.7883323783 A1' A1 (1) + 152 218 0.9540641100 25.9614042857 E'' B2 (3) + 153 268 0.9540641100 25.9614042858 E'' A2 (4) + 154 148 1.0222174018 27.8159496382 E' B1 (2) + 155 64 1.0222174018 27.8159496386 E' A1 (1) + 156 149 1.0292156521 28.0063817097 A2' B1 (2) + 157 150 1.0782927107 29.3418363683 E' B1 (2) + 158 65 1.0782927110 29.3418363776 E' A1 (1) + 159 66 1.0955811500 29.8122787176 A1' A1 (1) + 160 219 1.1026947525 30.0058496846 A2'' B2 (3) + 161 220 1.1142875232 30.3213050107 E'' B2 (3) + 162 269 1.1142875232 30.3213050108 E'' A2 (4) + 163 270 1.1257990568 30.6345497649 A1'' A2 (4) + 164 221 1.1520153098 31.3479302780 A2'' B2 (3) + 165 67 1.1576290338 31.5006874724 A1' A1 (1) + 166 151 1.1634346143 31.6586653516 E' B1 (2) + 167 68 1.1634346143 31.6586653517 E' A1 (1) + 168 152 1.1846169316 32.2350655073 E' B1 (2) + 169 69 1.1846169317 32.2350655104 E' A1 (1) + 170 153 1.1921127142 32.4390361209 A2' B1 (2) + 171 222 1.2021292375 32.7115995775 E'' B2 (3) + 172 271 1.2021292375 32.7115995776 E'' A2 (4) + 173 272 1.2534787790 34.1088916390 E'' A2 (4) + 174 223 1.2534787790 34.1088916391 E'' B2 (3) + 175 273 1.2788078976 34.7981319956 E'' A2 (4) + 176 224 1.2788078976 34.7981319956 E'' B2 (3) + 177 154 1.2964380521 35.2778728913 E' B1 (2) + 178 70 1.2964380522 35.2778728921 E' A1 (1) + 179 225 1.3195209555 35.9059906254 A2'' B2 (3) + 180 274 1.3511975638 36.7679549588 E'' A2 (4) + 181 226 1.3511975638 36.7679549589 E'' B2 (3) + 182 71 1.3559301946 36.8967363883 A1' A1 (1) + 183 227 1.3646191549 37.1331750194 A2'' B2 (3) + 184 155 1.3901950429 37.8291303122 E' B1 (2) + 185 72 1.3901950429 37.8291303126 E' A1 (1) + 186 73 1.4166443929 38.5488537171 A1' A1 (1) + 187 228 1.4341023172 39.0239079876 A2'' B2 (3) + 188 156 1.4376397290 39.1201658574 E' B1 (2) + 189 74 1.4376397291 39.1201658583 E' A1 (1) + 190 157 1.4639492051 39.8360830991 E' B1 (2) + 191 75 1.4639492052 39.8360831017 E' A1 (1) + 192 229 1.4894237592 40.5292809578 E'' B2 (3) + 193 275 1.4894237592 40.5292809578 E'' A2 (4) + 194 76 1.5032659623 40.9059464533 A1' A1 (1) + 195 158 1.5504348261 42.1894764884 E' B1 (2) + 196 77 1.5504348261 42.1894764897 E' A1 (1) + 197 159 1.5645858910 42.5745465414 A2' B1 (2) + 198 78 1.5946631104 43.3929892915 A1' A1 (1) + 199 160 1.6350171527 44.4910786068 E' B1 (2) + 200 79 1.6350171527 44.4910786086 E' A1 (1) + 201 276 1.6450882190 44.7651262542 A1'' A2 (4) + 202 277 1.6760169186 45.6067389559 E'' A2 (4) + 203 230 1.6760169186 45.6067389560 E'' B2 (3) + 204 80 1.6941176232 46.0992841688 A1' A1 (1) + 205 161 1.7014799328 46.2996228000 E' B1 (2) + 206 81 1.7014799328 46.2996228001 E' A1 (1) + 207 278 1.7263882882 46.9774136080 E'' A2 (4) + 208 231 1.7263882882 46.9774136080 E'' B2 (3) + 209 232 1.7359714201 47.2381838840 A2'' B2 (3) + 210 162 1.7455434335 47.4986516097 E' B1 (2) + 211 82 1.7455434337 47.4986516149 E' A1 (1) + 212 233 1.7625156453 47.9604889725 E'' B2 (3) + 213 279 1.7625156453 47.9604889725 E'' A2 (4) + 214 234 1.8462823595 50.2398971488 E'' B2 (3) + 215 280 1.8462823595 50.2398971488 E'' A2 (4) + 216 83 1.8740729039 50.9961163082 A1' A1 (1) + 217 163 1.8759091556 51.0460832575 A2' B1 (2) + 218 164 1.8779862270 51.1026032441 E' B1 (2) + 219 84 1.8779862272 51.1026032483 E' A1 (1) + 220 235 1.9159870060 52.1366570103 A2'' B2 (3) + 221 165 1.9642815384 53.4508180481 E' B1 (2) + 222 85 1.9642815387 53.4508180538 E' A1 (1) + 223 166 2.0017519244 54.4704390855 E' B1 (2) + 224 86 2.0017519244 54.4704390871 E' A1 (1) + 225 236 2.0431674204 55.5974120275 E'' B2 (3) + 226 281 2.0431674204 55.5974120275 E'' A2 (4) + 227 237 2.0946369120 56.9979680970 A2'' B2 (3) + 228 87 2.1593612768 58.7592076034 A1' A1 (1) + 229 238 2.1862584351 59.4911164901 E'' B2 (3) + 230 282 2.1862584351 59.4911164901 E'' A2 (4) + 231 88 2.2604661923 61.5104122227 A1' A1 (1) + 232 167 2.3282665965 63.3553550149 E' B1 (2) + 233 89 2.3282665996 63.3553551005 E' A1 (1) + 234 239 2.3323705924 63.4670304214 A2'' B2 (3) + 235 168 2.3840630328 64.8736532366 E' B1 (2) + 236 90 2.3840630332 64.8736532465 E' A1 (1) + 237 91 2.4749608347 67.3471081719 A1' A1 (1) + 238 169 2.5570610598 69.5811688748 E' B1 (2) + 239 92 2.5570610607 69.5811689009 E' A1 (1) + 240 170 2.6388152022 71.8058121885 A2' B1 (2) + 241 240 2.7462577332 74.7294720932 A2'' B2 (3) + 242 171 2.7600201121 75.1039654607 E' B1 (2) + 243 93 2.7600201131 75.1039654885 E' A1 (1) + 244 241 2.7994467399 76.1768185463 E'' B2 (3) + 245 283 2.7994467399 76.1768185463 E'' A2 (4) + 246 94 2.9328589366 79.8071489819 A1' A1 (1) + 247 242 2.9510379014 80.3018237616 A2'' B2 (3) + 248 95 3.0930544962 84.1662917724 A1' A1 (1) + 249 96 3.1290764726 85.1464995825 E' A1 (1) + 250 172 3.1290764726 85.1464995844 E' B1 (2) + 251 97 3.1769464492 86.4491078710 A1' A1 (1) + 252 98 3.2546932508 88.5647058973 A1' A1 (1) + 253 243 3.2977059702 89.7351414960 A2'' B2 (3) + 254 284 3.5932940054 97.7785008489 A1'' A2 (4) + 255 173 3.6138186627 98.3370051688 E' B1 (2) + 256 99 3.6138186627 98.3370051690 E' A1 (1) + 257 285 3.6201835776 98.5102033087 E'' A2 (4) + 258 244 3.6201835776 98.5102033087 E'' B2 (3) + 259 286 3.6661065850 99.7598318704 E'' A2 (4) + 260 245 3.6661065850 99.7598318704 E'' B2 (3) + 261 174 3.6683490140 99.8208514653 E' B1 (2) + 262 100 3.6683490141 99.8208514668 E' A1 (1) + 263 175 3.6918614374 100.4606570334 E' B1 (2) + 264 101 3.6918614375 100.4606570352 E' A1 (1) + 265 102 3.7217597111 101.2742304212 A1' A1 (1) + 266 287 3.7295381115 101.4858914556 E'' A2 (4) + 267 246 3.7295381115 101.4858914557 E'' B2 (3) + 268 176 3.7761018810 102.7529560423 E' B1 (2) + 269 103 3.7761018810 102.7529560426 E' A1 (1) + 270 247 3.7776422495 102.7948715981 A2'' B2 (3) + 271 288 3.8057418731 103.5595012308 E'' A2 (4) + 272 248 3.8057418731 103.5595012308 E'' B2 (3) + 273 177 3.8403929559 104.5024051303 A2' B1 (2) + 274 178 3.8573166831 104.9629231604 E' B1 (2) + 275 104 3.8573166832 104.9629231605 E' A1 (1) + 276 105 3.9029614039 106.2049791569 A1' A1 (1) + 277 106 4.1508692787 112.9508953853 A1' A1 (1) + 278 249 4.1569167343 113.1154550194 A2'' B2 (3) + 279 179 4.1921460759 114.0740941413 E' B1 (2) + 280 107 4.1921460760 114.0740941436 E' A1 (1) + 281 108 4.2816110211 116.5085590647 A1' A1 (1) + 282 250 4.3091598923 117.2582019608 E'' B2 (3) + 283 289 4.3091598923 117.2582019609 E'' A2 (4) + 284 109 4.6436765109 126.3608619240 A1' A1 (1) + 285 180 4.6688626925 127.0462127685 A2' B1 (2) + 286 181 4.7522209230 129.3145055361 E' B1 (2) + 287 110 4.7522209230 129.3145055379 E' A1 (1) + 288 111 4.9127060051 133.6815266363 A1' A1 (1) + 289 251 4.9665707055 135.1472596503 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 15.16/ 2.79 seconds. +--executable xvscf finished with status 0 in 2.82 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24247281 AO integrals were read. + 25764865 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43035378 AO integrals were read. + 45343037 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83722042 AO integrals were read. + 88335024 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58848442 AO integrals were read. + 61987071 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3762058 1 146 0.2328994 2 + 2 -31.9528279 1 147 0.2533935 2 + 3 -27.4278373 1 148 0.3159892 2 + 4 -20.6958912 1 149 0.3396617 2 + 5 -20.6722343 1 150 0.3559803 2 + 6 -20.6722341 1 151 0.3840865 2 + 7 -11.4193561 1 152 0.4607035 2 + 8 -11.4040949 1 153 0.4997555 2 + 9 -11.4040903 1 154 0.5567356 2 + 10 -4.1367054 1 155 0.5810954 2 + 11 -2.7127859 1 156 0.6110419 2 + 12 -1.5294702 1 157 0.6765722 2 + 13 -1.5068009 1 158 0.6915841 2 + 14 -1.5065942 1 159 0.7707290 2 + 15 -0.8696754 1 160 0.8515051 2 + 16 -0.8118297 1 161 0.9387900 2 + 17 -0.8111450 1 162 1.0222174 2 + 18 -0.7322852 1 163 1.0292157 2 + 19 -0.6681809 1 164 1.0782927 2 + 20 -0.6463140 1 165 1.1634346 2 + 21 -0.6258244 1 166 1.1846169 2 + 22 -0.6092882 1 167 1.1921127 2 + 23 -0.3511561 1 168 1.2964381 2 + 24 -27.4278373 2 169 1.3901950 2 + 25 -20.6722341 2 170 1.4376397 2 + 26 -11.4040903 2 171 1.4639492 2 + 27 -2.7127859 2 172 1.5504348 2 + 28 -1.5065942 2 173 1.5645859 2 + 29 -0.8118297 2 174 1.6350172 2 + 30 -0.6681809 2 175 1.7014799 2 + 31 -0.6463140 2 176 1.7455434 2 + 32 -0.6351707 2 177 1.8759092 2 + 33 -0.6258244 2 178 1.8779862 2 + 34 -0.3511561 2 179 1.9642815 2 + 35 -27.4386023 3 180 2.0017519 2 + 36 -20.6958919 3 181 2.3282666 2 + 37 -11.4193584 3 182 2.3840630 2 + 38 -2.7255534 3 183 2.5570611 2 + 39 -1.5293777 3 184 2.6388152 2 + 40 -0.8313665 3 185 2.7600201 2 + 41 -0.6713071 3 186 3.1290765 2 + 42 -0.6700402 3 187 3.6138187 2 + 43 -0.6284969 3 188 3.6683490 2 + 44 -0.6042055 3 189 3.6918614 2 + 45 -0.4859363 3 190 3.7761019 2 + 46 -0.6713071 4 191 3.8403930 2 + 47 -0.6284969 4 192 3.8573167 2 + 48 -0.4859363 4 193 4.1921461 2 + 49 0.0215934 1 194 4.6688627 2 + 50 0.0301389 1 195 4.7522209 2 + 51 0.0798009 1 196 0.0288148 3 + 52 0.0817558 1 197 0.0793131 3 + 53 0.0910070 1 198 0.0993915 3 + 54 0.1082483 1 199 0.1001379 3 + 55 0.1219165 1 200 0.1289182 3 + 56 0.1351895 1 201 0.1293509 3 + 57 0.1362830 1 202 0.1438375 3 + 58 0.1434436 1 203 0.1824144 3 + 59 0.1749351 1 204 0.2037589 3 + 60 0.1794663 1 205 0.2071458 3 + 61 0.2210505 1 206 0.2746655 3 + 62 0.2328994 1 207 0.3177375 3 + 63 0.2484856 1 208 0.3466371 3 + 64 0.2533935 1 209 0.3536111 3 + 65 0.2975016 1 210 0.3681887 3 + 66 0.3159892 1 211 0.4190031 3 + 67 0.3396617 1 212 0.5071950 3 + 68 0.3450770 1 213 0.5109297 3 + 69 0.3515485 1 214 0.5905977 3 + 70 0.3840865 1 215 0.6073354 3 + 71 0.4172651 1 216 0.6743769 3 + 72 0.4607035 1 217 0.7255860 3 + 73 0.4855442 1 218 0.7844256 3 + 74 0.4997555 1 219 0.7924444 3 + 75 0.5108342 1 220 0.8869654 3 + 76 0.5567356 1 221 0.9540641 3 + 77 0.5810954 1 222 1.1026948 3 + 78 0.6110419 1 223 1.1142875 3 + 79 0.6210401 1 224 1.1520153 3 + 80 0.6752832 1 225 1.2021292 3 + 81 0.6915841 1 226 1.2534788 3 + 82 0.7403326 1 227 1.2788079 3 + 83 0.7707290 1 228 1.3195210 3 + 84 0.8515051 1 229 1.3511976 3 + 85 0.8671178 1 230 1.3646192 3 + 86 0.9153982 1 231 1.4341023 3 + 87 0.9387900 1 232 1.4894238 3 + 88 0.9477038 1 233 1.6760169 3 + 89 1.0222174 1 234 1.7263883 3 + 90 1.0782927 1 235 1.7359714 3 + 91 1.0955811 1 236 1.7625156 3 + 92 1.1576290 1 237 1.8462824 3 + 93 1.1634346 1 238 1.9159870 3 + 94 1.1846169 1 239 2.0431674 3 + 95 1.2964381 1 240 2.0946369 3 + 96 1.3559302 1 241 2.1862584 3 + 97 1.3901950 1 242 2.3323706 3 + 98 1.4166444 1 243 2.7462577 3 + 99 1.4376397 1 244 2.7994467 3 + 100 1.4639492 1 245 2.9510379 3 + 101 1.5032660 1 246 3.2977060 3 + 102 1.5504348 1 247 3.6201836 3 + 103 1.5946631 1 248 3.6661066 3 + 104 1.6350172 1 249 3.7295381 3 + 105 1.6941176 1 250 3.7776422 3 + 106 1.7014799 1 251 3.8057419 3 + 107 1.7455434 1 252 4.1569167 3 + 108 1.8740729 1 253 4.3091599 3 + 109 1.8779862 1 254 4.9665707 3 + 110 1.9642815 1 255 0.0793131 4 + 111 2.0017519 1 256 0.0993915 4 + 112 2.1593613 1 257 0.1438375 4 + 113 2.2604662 1 258 0.1824144 4 + 114 2.3282666 1 259 0.2037589 4 + 115 2.3840630 1 260 0.3466371 4 + 116 2.4749608 1 261 0.3681887 4 + 117 2.5570611 1 262 0.4190031 4 + 118 2.7600201 1 263 0.4919172 4 + 119 2.9328589 1 264 0.5109297 4 + 120 3.0930545 1 265 0.6073354 4 + 121 3.1290765 1 266 0.7255860 4 + 122 3.1769464 1 267 0.7924444 4 + 123 3.2546933 1 268 0.9540641 4 + 124 3.6138187 1 269 1.1142875 4 + 125 3.6683490 1 270 1.1257991 4 + 126 3.6918614 1 271 1.2021292 4 + 127 3.7217597 1 272 1.2534788 4 + 128 3.7761019 1 273 1.2788079 4 + 129 3.8573167 1 274 1.3511976 4 + 130 3.9029614 1 275 1.4894238 4 + 131 4.1508693 1 276 1.6450882 4 + 132 4.1921461 1 277 1.6760169 4 + 133 4.2816110 1 278 1.7263883 4 + 134 4.6436765 1 279 1.7625156 4 + 135 4.7522209 1 280 1.8462824 4 + 136 4.9127060 1 281 2.0431674 4 + 137 0.0301389 2 282 2.1862584 4 + 138 0.0798009 2 283 2.7994467 4 + 139 0.1082483 2 284 3.5932940 4 + 140 0.1219165 2 285 3.6201836 4 + 141 0.1274867 2 286 3.6661066 4 + 142 0.1351895 2 287 3.7295381 4 + 143 0.1434436 2 288 3.8057419 4 + 144 0.1510442 2 289 4.3091599 4 + 145 0.1794663 2 +------------------------------------------------------------------------ + -261.37620581727140 -31.952827908082305 -27.427837279349859 -20.695891193366275 -20.672234347316184 -20.672234115490305 -11.419356105957908 -11.404094871277414 -11.404090264355384 -4.1367053600538579 -2.7127859449201370 -1.5294702165855276 -1.5068008578029815 -1.5065941828140259 -0.86967538153729984 -0.81182968495219165 -0.81114498187087680 -0.73228524265904360 -0.66818092192604406 -0.64631396863966295 -0.62582440735259737 -0.60928817996279450 -0.35115608428343281 -27.427837279349671 -20.672234115490866 -11.404090264355636 -2.7127859449208387 -1.5065941828145353 -0.81182968495270169 -0.66818092192608192 -0.64631396863927615 -0.63517073920419409 -0.62582440735254663 -0.35115608428132861 -27.438602349609344 -20.695891883318630 -11.419358417308622 -2.7255534071204339 -1.5293776692694991 -0.83136646531696545 -0.67130708516704551 -0.67004017260365201 -0.62849690881844222 -0.60420549228902642 -0.48593633315703327 -0.67130708516716997 -0.62849690881875264 -0.48593633315722684 2.1593394137437785E-002 3.0138934981502889E-002 7.9800940001784157E-002 8.1755795825100175E-002 9.1007030226833291E-002 0.10824829241083606 0.12191653125642346 0.13518945167158078 0.13628300935454926 0.14344363595714876 0.17493506984106180 0.17946632748391816 0.22105050337285881 0.23289936708420547 0.24848562635526594 0.25339345399486873 0.29750161820075449 0.31598918594164993 0.33966170924010802 0.34507695256442583 0.35154847764230934 0.38408647929009931 0.41726513348926325 0.46070354250853024 0.48554422610464182 0.49975551750690267 0.51083423874423717 0.55673562705054480 0.58109541551476618 0.61104194125844635 0.62104008719899439 0.67528322842256838 0.69158409645579932 0.74033262318599014 0.77072895876634961 0.85150514073847372 0.86711778654609040 0.91539816297417298 0.93879002667357692 0.94770383406201542 1.0222174018030534 1.0782927110423832 1.0955811499692329 1.1576290337507125 1.1634346143425900 1.1846169316907218 1.2964380521769954 1.3559301945786737 1.3901950428798810 1.4166443929166208 1.4376397290532332 1.4639492052321572 1.5032659623358504 1.5504348260980219 1.5946631104198805 1.6350171527334616 1.6941176231690867 1.7014799328474481 1.7455434336699807 1.8740729039222954 1.8779862272007970 1.9642815386531063 2.0017519244201583 2.1593612768453090 2.2604661923473719 2.3282665996497327 2.3840630332107180 2.4749608346605756 2.5570610607349815 2.7600201130703317 2.9328589365974183 3.0930544961726718 3.1290764725524491 3.1769464492199808 3.2546932508157012 3.6138186627082294 3.6683490140681090 3.6918614374902567 3.7217597110932483 3.7761018810446592 3.8573166831536994 3.9029614039008251 4.1508692786739383 4.1921460760290019 4.2816110210972473 4.6436765109137994 4.7522209230224579 4.9127060051020957 3.0138934981072826E-002 7.9800940062420736E-002 0.10824829243146339 0.12191653125401401 0.12748665750670962 0.13518945167125948 0.14344363596972026 0.15104419056319351 0.17946632733527521 0.23289936714176190 0.25339345422897291 0.31598918591893133 0.33966170924450340 0.35598025642568637 0.38408647914197264 0.46070354251341572 0.49975551780278665 0.55673562704876067 0.58109541546295851 0.61104194118650490 0.67657220213955260 0.69158409648627606 0.77072895883188319 0.85150514065235916 0.93879002667923606 1.0222174017893493 1.0292156520690616 1.0782927107021545 1.1634346143376344 1.1846169315773634 1.1921127141560286 1.2964380521473922 1.3901950428660812 1.4376397290204421 1.4639492051352390 1.5504348260501626 1.5645858909701194 1.6350171526662065 1.7014799328448511 1.7455434334771069 1.8759091556336338 1.8779862270465773 1.9642815384406833 2.0017519243632074 2.3282665965042875 2.3840630328492063 2.5570610597785497 2.6388152021894591 2.7600201120516936 3.1290764726204796 3.6138186627000803 3.6683490140116919 3.6918614374246252 3.7761018810342883 3.8403929559230572 3.8573166831488352 4.1921460759451827 4.6688626925325893 4.7522209229571946 2.8814828572781385E-002 7.9313086438010633E-002 9.9391513330268369E-002 0.10013793151636897 0.12891818550673792 0.12935087626693859 0.14383749893539954 0.18241440052583527 0.20375892372789559 0.20714582236349377 0.27466548451288797 0.31773753388837939 0.34663709803428355 0.35361108865889773 0.36818865974341741 0.41900314769054942 0.50719497247845746 0.51092970907766111 0.59059770828649982 0.60733542562169118 0.67437694094176026 0.72558595658648206 0.78442557629238052 0.79244436607678426 0.88696542371273834 0.95406411001316549 1.1026947525416622 1.1142875231666713 1.1520153098126698 1.2021292374839987 1.2534787789976771 1.2788078975652151 1.3195209555358942 1.3511975638430707 1.3646191549160394 1.4341023171804685 1.4894237592406776 1.6760169185647831 1.7263882882201140 1.7359714201095133 1.7625156452920794 1.8462823594922337 1.9159870060214002 2.0431674204228298 2.0946369120281036 2.1862584351417094 2.3323705924254230 2.7462577331956624 2.7994467398617737 2.9510379013503814 3.2977059702162510 3.6201835776089157 3.6661065850269039 3.7295381114532491 3.7776422494594244 3.8057418731155019 4.1569167343167175 4.3091598922833967 4.9665707054906454 7.9313086438124639E-002 9.9391513328092096E-002 0.14383749893950626 0.18241440052487656 0.20375892372112994 0.34663709804238707 0.36818865973968484 0.41900314767951491 0.49191716168088578 0.51092970907881130 0.60733542562103515 0.72558595658498382 0.79244436607220403 0.95406411001382652 1.1142875231681235 1.1257990567633473 1.2021292374858630 1.2534787789948885 1.2788078975641433 1.3511975638396305 1.4894237592426829 1.6450882190054714 1.6760169185643823 1.7263882882182253 1.7625156452923882 1.8462823594933750 2.0431674204231958 2.1862584351418883 2.7994467398631713 3.5932940053643003 3.6201835776088029 3.6661065850268164 3.7295381114521460 3.8057418731154091 4.3091598922844501 + @CHECKOUT-I, Total execution time (CPU/WALL): 835.90/ 113.44 seconds. +--executable xvtran finished with status 0 in 113.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893222 + PPPH 85130015 + PPHH 16994959 + PHPH 8729843 + PHHH 3499159 + HHHH 182799 + + TOTAL 221429997 + @CHECKOUT-I, Total execution time (CPU/WALL): 26.74/ 24.24 seconds. +--executable xintprc finished with status 0 in 24.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.62/ 6.62 seconds. +--executable xfillfc finished with status 0 in 6.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00133 2.00114 2.00114 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98244 1.98225 1.98223 1.98223 1.98216 + 1.96275 1.96239 1.96234 1.96234 1.96188 1.95511 1.93858 1.93858 + 1.93846 1.93773 1.93773 1.93702 1.93702 1.93556 1.93136 1.93136 + 1.93089 1.93089 1.92794 1.91609 1.89786 1.89786 1.87611 1.87611 + 0.11976 0.11976 0.10726 0.10726 0.07966 0.07898 0.07562 0.07533 + 0.07533 0.06425 0.06425 0.02811 0.02662 0.02662 0.02620 0.02424 + 0.02284 0.02284 0.01998 0.01811 0.01811 0.01547 0.01302 0.01302 + 0.01252 0.01250 0.01226 0.01145 0.01145 0.01045 0.00949 0.00949 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00860 0.00860 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00764 0.00714 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00622 + 0.00622 0.00590 0.00590 0.00535 0.00528 0.00528 0.00522 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00390 0.00390 0.00334 + 0.00334 0.00316 0.00306 0.00306 0.00298 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00233 0.00231 0.00231 0.00228 0.00213 0.00213 + 0.00205 0.00205 0.00200 0.00170 0.00156 0.00156 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00102 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00046 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1254.53/ 140.26 seconds. +--executable xdens finished with status 0 in 140.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.11/ 41.40 seconds. +--executable xanti finished with status 0 in 41.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 946.91/ 31.77 seconds. +--executable xbcktrn finished with status 0 in 31.83 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000002 + C #2 y -2.9636165815 + C #2 z -0.0000000001 + C #3 x -2.6089547481 + C #3 z -1.5062807260 + C #4 z 1.5062807259 + O #5 y 3.5022361536 + O #5 z 0.0000000000 + O #6 x 3.0038713348 + O #6 z 1.7342859237 + O #7 z -1.7342859237 + + + FE#1 0.0000000000 0.0000000000 0.0000000002 + C #2 1 0.0000000000 -1.4818082908 -0.0000000000 + C #2 2 0.0000000000 1.4818082908 -0.0000000000 + C #3 1 -1.3044773740 0.0000000000 -0.7531403630 + C #3 2 1.3044773740 0.0000000000 -0.7531403630 + C #4 0.0000000000 0.0000000000 1.5062807259 + O #5 1 0.0000000000 1.7511180768 0.0000000000 + O #5 2 0.0000000000 -1.7511180768 0.0000000000 + O #6 1 1.5019356674 0.0000000000 0.8671429619 + O #6 2 -1.5019356674 0.0000000000 0.8671429619 + O #7 0.0000000000 0.0000000000 -1.7342859237 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000099 + C #2 y 2.3405742385 + C #2 z 0.0000000055 + C #3 x 1.1502285807 + C #3 z 0.6640847742 + C #4 z -0.6640847711 + O #5 y -122.1505328540 + O #5 z -0.0000000009 + O #6 x -105.1160646141 + O #6 z -60.6887881971 + O #7 z 60.6887881993 + + + FE#1 0.0000000000 0.0000000000 -0.0000000099 + C #2 1 0.0000000000 1.1702871192 0.0000000028 + C #2 2 0.0000000000 -1.1702871192 0.0000000028 + C #3 1 0.5751142903 0.0000000000 0.3320423871 + C #3 2 -0.5751142903 0.0000000000 0.3320423871 + C #4 0.0000000000 0.0000000000 -0.6640847711 + O #5 1 0.0000000000 -61.0752664270 -0.0000000005 + O #5 2 0.0000000000 61.0752664270 -0.0000000005 + O #6 1 -52.5580323070 0.0000000000 -30.3443940985 + O #6 2 52.5580323070 0.0000000000 -30.3443940985 + O #7 0.0000000000 0.0000000000 60.6887881993 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000005 + C #2 y -2.2543931719 + C #2 z -0.0000000002 + C #3 x -1.8962857981 + C #3 z -1.0948211157 + C #4 z 1.0948211153 + O #5 y 1.6187631748 + O #5 z 0.0000000000 + O #6 x 1.4226286998 + O #6 z 0.8213550627 + O #7 z -0.8213550627 + + + FE#1 0.0000000000 0.0000000000 0.0000000005 + C #2 1 0.0000000000 -1.1271965860 -0.0000000001 + C #2 2 0.0000000000 1.1271965860 -0.0000000001 + C #3 1 -0.9481428990 0.0000000000 -0.5474105578 + C #3 2 0.9481428990 0.0000000000 -0.5474105578 + C #4 0.0000000000 0.0000000000 1.0948211153 + O #5 1 0.0000000000 0.8093815874 0.0000000000 + O #5 2 0.0000000000 -0.8093815874 0.0000000000 + O #6 1 0.7113143499 0.0000000000 0.4106775313 + O #6 2 -0.7113143499 0.0000000000 0.4106775313 + O #7 0.0000000000 0.0000000000 -0.8213550627 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.66 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000092 + C #2 y -15.7387969937 + C #2 z -0.0000000053 + C #3 x -12.7719046013 + C #3 z -7.3738625535 + C #4 z 7.3738625509 + O #5 y 71.8423566965 + O #5 z 0.0000000009 + O #6 x 61.9610162688 + O #6 z 35.7732094182 + O #7 z -35.7732094205 + + + FE#1 0.0000000000 0.0000000000 0.0000000092 + C #2 1 0.0000000000 -7.8693984969 -0.0000000026 + C #2 2 0.0000000000 7.8693984969 -0.0000000026 + C #3 1 -6.3859523007 0.0000000000 -3.6869312767 + C #3 2 6.3859523007 0.0000000000 -3.6869312767 + C #4 0.0000000000 0.0000000000 7.3738625509 + O #5 1 0.0000000000 35.9211783483 0.0000000005 + O #5 2 0.0000000000 -35.9211783483 0.0000000005 + O #6 1 30.9805081344 0.0000000000 17.8866047091 + O #6 2 -30.9805081344 0.0000000000 17.8866047091 + O #7 0.0000000000 0.0000000000 -35.7732094205 + + + Evaluation of 2e integral derivatives required 4162.38 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y -0.0016821204 + C #2 z -0.0000000000 + C #3 x -0.0009359615 + C #3 z -0.0005403776 + C #4 z 0.0005403776 + O #5 y -0.0025674231 + O #5 z 0.0000000000 + O #6 x -0.0019707611 + O #6 z -0.0011378194 + O #7 z 0.0011378194 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.0008410602 -0.0000000000 + C #2 2 0.0000000000 0.0008410602 -0.0000000000 + C #3 1 -0.0004679807 0.0000000000 -0.0002701888 + C #3 2 0.0004679807 0.0000000000 -0.0002701888 + C #4 0.0000000000 0.0000000000 0.0005403776 + O #5 1 0.0000000000 -0.0012837116 0.0000000000 + O #5 2 0.0000000000 0.0012837116 0.0000000000 + O #6 1 -0.0009853805 0.0000000000 -0.0005689097 + O #6 2 0.0009853805 0.0000000000 -0.0005689097 + O #7 0.0000000000 0.0000000000 0.0011378194 + + + Molecular gradient norm 0.417E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4166.02/ 209.44 seconds. +--executable xvdint finished with status 0 in 209.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 3. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000001410 + 0.000000000000000 -0.000841060218567 -0.000000000000061 + 0.000000000000000 0.000841060218567 -0.000000000000061 + -0.000467980741156 0.000000000000000 -0.000270188806370 + 0.000467980741156 0.000000000000000 -0.000270188806370 + 0.000000000000000 0.000000000000000 0.000540377612605 + 0.000000000000000 -0.001283711563552 0.000000000000011 + 0.000000000000000 0.001283711563552 0.000000000000011 + -0.000985380541214 0.000000000000000 -0.000568909721048 + 0.000985380541214 0.000000000000000 -0.000568909721048 + 0.000000000000000 0.000000000000000 0.001137819440973 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.452404789627564 0.000841060218567 + [rFeCE] 3.454382925489545 0.000540377613207 + [a90 ] 1.570796326794897 -0.000000000000027 + [rFeCE] 3.454382925489544 0.000540377613207 + [a120 ] 2.094395102393195 -0.000000000000046 + [dn90 ] -1.570796326794897 -0.000000000000121 + [rFeCE] 3.454382925489544 0.000540377613207 + [a120 ] 2.094395102393195 -0.000000000000046 + [d90 ] 1.570796326794897 -0.000000000000015 + [rFeCA] 3.452404789627564 0.000841060218567 + [a90 ] 1.570796326794897 -0.000000000000027 + [dn90 ] -1.570796326794897 -0.000000000000121 + [rFeOA] 5.639805516761040 0.001283711563552 + [a90 ] 1.570796326794897 -0.000000000000027 + [d90 ] 1.570796326794897 -0.000000000000015 + [rFeOA] 5.639805516761040 0.001283711563552 + [a90 ] 1.570796326794897 -0.000000000000027 + [dn90 ] -1.570796326794897 -0.000000000000121 + [rFeOE] 5.647248577691421 0.001137819441398 + [a90 ] 1.570796326794897 -0.000000000000027 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.647248577691422 0.001137819441398 + [a90 ] 1.570796326794897 -0.000000000000027 + [d0 ] -0.000000000000000 0.000000000000000 + [rFeOE] 5.647248577691422 0.001137819441398 + [a90 ] 1.570796326794897 -0.000000000000027 + [d0 ] 0.000000000000000 0.000000000000000 + 2 -1 0 **** + Hessian from cycle 2 read. + BFGS update using last two gradients and previous step. + Optimization cycle 3. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.320389 0.366887 -0.274258 -0.317322 + rFeCE 0.366887 1.419632 -0.309563 -0.358555 + rFeOA -0.274258 -0.309563 1.182131 0.216610 + rFeOE -0.317322 -0.358555 0.216610 1.256649 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.446160 0.531310 0.500444 0.517887 + rFeCE 0.429899 -0.453555 -0.511805 0.589517 + rFeOA 0.563417 -0.535274 0.483213 -0.403174 + rFeOE 0.546525 0.474847 -0.504101 -0.470864 + The eigenvalues of the Hessian matrix: + 0.93886 0.99990 1.00000 2.24004 + Gradients along Hessian eigenvectors: + 0.00303 0.00017 0.00000 -0.00049 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00210. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0008410602 -0.0005308395 1.8269339285 1.8264030890 + rFeCE 0.0005403776 -0.0003609619 1.8279807129 1.8276197510 + rFeOA 0.0012837116 -0.0006798441 2.9844565387 2.9837766947 + rFeOE 0.0011378194 -0.0005958953 2.9883952369 2.9877993416 +-------------------------------------------------------------------------- + Minimum force: 0.000540378 / RMS force: 0.000992716 + Updating structure... + Rotational constants (in cm-1): + 0.0263745517 0.0263745517 0.0307282372 + Rotational constants (in MHz): + 790.6892784485 790.6892784485 921.2095046962 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.45140165 -0.00000000 + C 6 -2.99099264 0.00000000 -1.72685040 + C 6 -0.00000000 -0.00000000 3.45370081 + C 6 2.99099264 0.00000000 -1.72685040 + C 6 -0.00000000 3.45140165 0.00000000 + O 8 0.00000000 -5.63852080 -0.00000000 + O 8 -0.00000000 5.63852080 0.00000000 + O 8 -4.88968552 0.00000000 -2.82306125 + O 8 -0.00000000 -0.00000000 5.64612250 + O 8 4.88968552 -0.00000000 -2.82306125 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82640 0.00000 + C [ 3] 1.82762 2.58378 0.00000 + C [ 4] 1.82762 2.58378 3.16553 0.00000 + C [ 5] 1.82762 2.58378 3.16553 3.16553 0.00000 + C [ 6] 1.82640 3.65281 2.58378 2.58378 2.58378 + O [ 7] 2.98378 1.15737 3.49902 3.49902 3.49902 + O [ 8] 2.98378 4.81018 3.49902 3.49902 3.49902 + O [ 9] 2.98780 3.50181 1.16018 4.21043 4.21043 + O [10] 2.98780 3.50181 4.21043 1.16018 4.21043 + O [11] 2.98780 3.50181 4.21043 4.21043 1.16018 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.81018 0.00000 + O [ 8] 1.15737 5.96755 0.00000 + O [ 9] 3.50181 4.22254 4.22254 0.00000 + O [10] 3.50181 4.22254 4.22254 5.17502 0.00000 + O [11] 3.50181 4.22254 4.22254 5.17502 5.17502 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0263745517 0.0307282372 0.0263745517 + Rotational constants (in MHz): + 790.6892784485 921.2095046962 790.6892784485 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.68/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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1 3 1 1 1 + +Running with 32 threads/proc + +O #6 -4.889685516815367 0.000000000000000 -2.823061249385968 + 10 4 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 7.8960000000000002E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 794.5502531485 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.14/ 0.11 SECONDS. + @TWOEL-I, 24247562 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 83722902 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 43035835 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 58849103 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209855402. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1248.85/ 58.82 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1249.80/ 59.03 seconds. +--executable xvmol finished with status 0 in 59.05 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.53/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.012602918794528 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.012458036895168 0.2527398949D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.012443510583125 0.9409996526D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.012442175187061 0.1348342183D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.012442044578620 0.1619151733D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.012442034586456 0.1810177048D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.012442034886590 0.1311326448D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.012442035189451 0.1742051603D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.012442035448203 0.2116994592D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.012442035537788 0.9761795443D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.012442035539607 0.6265948756D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.012442035518234 0.1847810811D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.012442035489585 0.7808573486D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.012442035515051 0.2276190085D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.012442035509139 0.6071429381D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.012442035502318 0.4260986808D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.012442035507320 0.2545591604D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.012442035495496 0.2928995357D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.012442035515505 0.4290563038D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.012442035497770 0.3393535586D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.012442035474578 0.5409561465D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.012442035493223 0.2452384362D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.012442035505501 0.1330505750D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.012442035520053 0.1507229097D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.012442035500044 0.1053672438D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000455 + E(SCF)= -1826.012442035498680 0.4942097176D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3762194690 -7112.4085196129 A1' A1 (1) + 2 2 -31.9528812796 -869.4821032341 A1' A1 (1) + 3 182 -27.4386520262 -746.6436802655 A2'' B2 (3) + 4 112 -27.4278850970 -746.3506972268 E' B1 (2) + 5 3 -27.4278850970 -746.3506972268 E' A1 (1) + 6 183 -20.6958244309 -563.1620133688 E B2 (3) + 7 4 -20.6958237396 -563.1619945583 E A1 (1) + 8 5 -20.6722137392 -562.5195337830 A1 (1) + 9 113 -20.6722135092 -562.5195275255 B1 (2) + 10 6 -20.6722135092 -562.5195275255 A1 (1) + 11 184 -11.4192587407 -310.7338277380 E B2 (3) + 12 7 -11.4192564309 -310.7337648829 E A1 (1) + 13 8 -11.4040108524 -310.3189116027 A1 (1) + 14 9 -11.4040062460 -310.3187862565 A1 (1) + 15 114 -11.4040062460 -310.3187862565 B1 (2) + 16 10 -4.1367633567 -112.5670537329 A1' A1 (1) + 17 185 -2.7256232625 -74.1679795989 A2'' B2 (3) + 18 115 -2.7128424648 -73.8201964122 E' B1 (2) + 19 11 -2.7128424648 -73.8201964122 E' A1 (1) + 20 12 -1.5295272812 -41.6205532694 A1' A1 (1) + 21 186 -1.5294343286 -41.6180239017 A2'' B2 (3) + 22 13 -1.5069568237 -41.0063798958 A1' A1 (1) + 23 116 -1.5067501978 -41.0007573213 E' B1 (2) + 24 14 -1.5067501978 -41.0007573213 E' A1 (1) + 25 15 -0.8697074042 -23.6659416223 A1' A1 (1) + 26 187 -0.8313319755 -22.6216931188 A2'' B2 (3) + 27 117 -0.8118354432 -22.0911655013 E' B1 (2) + 28 16 -0.8118354432 -22.0911655013 E' A1 (1) + 29 17 -0.8111311828 -22.0720016028 A1' A1 (1) + 30 18 -0.7323510941 -19.9282864060 A1' A1 (1) + 31 252 -0.6713840837 -18.2692897100 E'' A2 (4) + 32 188 -0.6713840837 -18.2692897100 E'' B2 (3) + 33 189 -0.6700886343 -18.2340387409 A2'' B2 (3) + 34 118 -0.6682368789 -18.1836499149 E' B1 (2) + 35 19 -0.6682368789 -18.1836499149 E' A1 (1) + 36 20 -0.6464122899 -17.5897726537 E' A1 (1) + 37 119 -0.6464122899 -17.5897726537 E' B1 (2) + 38 120 -0.6352620034 -17.2863579340 A2' B1 (2) + 39 253 -0.6285704271 -17.1042708855 E'' A2 (4) + 40 190 -0.6285704271 -17.1042708855 E'' B2 (3) + 41 21 -0.6258488276 -17.0302123974 E' A1 (1) + 42 121 -0.6258488276 -17.0302123974 E' B1 (2) + 43 22 -0.6093444069 -16.5811042796 A1' A1 (1) + 44 191 -0.6042250378 -16.4417991628 A2'' B2 (3) + 45 192 -0.4859231288 -13.2226405617 E'' B2 (3) + 46 254 -0.4859231288 -13.2226405616 E'' A2 (4) + 47 23 -0.3511923768 -9.5564304110 E' A1 (1) + 48 122 -0.3511923768 -9.5564304109 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215949050 0.5876272382 A1' A1 (1) + 50 193 0.0288170528 0.7841518709 A2'' B2 (3) + 51 123 0.0301372488 0.8200762328 E' B1 (2) + 52 25 0.0301372488 0.8200762328 E' A1 (1) + 53 194 0.0794058012 2.1607417007 E'' B2 (3) + 54 255 0.0794058012 2.1607417007 E'' A2 (4) + 55 124 0.0798044877 2.1715905116 E' B1 (2) + 56 26 0.0798044878 2.1715905143 E' A1 (1) + 57 27 0.0817533506 2.2246217663 A1' A1 (1) + 58 28 0.0910154210 2.4766555148 A1' A1 (1) + 59 195 0.0994063527 2.7049843760 E'' B2 (3) + 60 256 0.0994063527 2.7049843761 E'' A2 (4) + 61 196 0.1001754346 2.7259121593 A2'' B2 (3) + 62 125 0.1082978734 2.9469349543 E' B1 (2) + 63 29 0.1082978734 2.9469349548 E' A1 (1) + 64 30 0.1219925534 3.3195861422 E' A1 (1) + 65 126 0.1219925534 3.3195861422 E' B1 (2) + 66 127 0.1276104453 3.4724567530 A2' B1 (2) + 67 197 0.1289918939 3.5100478803 A2'' B2 (3) + 68 198 0.1293715120 3.5203778153 A2'' B2 (3) + 69 128 0.1352603926 3.6806224007 E' B1 (2) + 70 31 0.1352603926 3.6806224020 E' A1 (1) + 71 32 0.1362832356 3.7084553755 A1' A1 (1) + 72 33 0.1434553229 3.9036177912 E' A1 (1) + 73 129 0.1434553229 3.9036177913 E' B1 (2) + 74 199 0.1438360917 3.9139790381 E'' B2 (3) + 75 257 0.1438360917 3.9139790383 E'' A2 (4) + 76 130 0.1510271534 4.1096577762 A2' B1 (2) + 77 34 0.1749421630 4.7604182689 A1' A1 (1) + 78 131 0.1794657338 4.8835108902 E' B1 (2) + 79 35 0.1794657338 4.8835108908 E' A1 (1) + 80 200 0.1824878972 4.9657481379 E'' B2 (3) + 81 258 0.1824878972 4.9657481379 E'' A2 (4) + 82 201 0.2038527679 5.5471158244 E'' B2 (3) + 83 259 0.2038527679 5.5471158245 E'' A2 (4) + 84 202 0.2071345091 5.6364165429 A2'' B2 (3) + 85 36 0.2210508092 6.0150983187 A1' A1 (1) + 86 132 0.2328998387 6.3375268042 E' B1 (2) + 87 37 0.2328998388 6.3375268072 E' A1 (1) + 88 38 0.2484879390 6.7617005776 A1' A1 (1) + 89 133 0.2534061104 6.8955308247 E' B1 (2) + 90 39 0.2534061108 6.8955308374 E' A1 (1) + 91 203 0.2746876018 7.4746296487 A2'' B2 (3) + 92 40 0.2975636283 8.0971179759 A1' A1 (1) + 93 41 0.3159921748 8.5985842198 E' A1 (1) + 94 134 0.3159921749 8.5985842212 E' B1 (2) + 95 204 0.3177641108 8.6468010502 A2'' B2 (3) + 96 42 0.3396727411 9.2429651876 E' A1 (1) + 97 135 0.3396727411 9.2429651877 E' B1 (2) + 98 43 0.3451040511 9.3907586480 A1' A1 (1) + 99 205 0.3466380752 9.4325015649 E'' B2 (3) + 100 260 0.3466380752 9.4325015651 E'' A2 (4) + 101 44 0.3515507530 9.5661823240 A1' A1 (1) + 102 206 0.3536132448 9.6223055795 A2'' B2 (3) + 103 136 0.3559649238 9.6862980177 A2' B1 (2) + 104 207 0.3682004828 10.0192445045 E'' B2 (3) + 105 261 0.3682004828 10.0192445046 E'' A2 (4) + 106 45 0.3841099850 10.4521640684 E' A1 (1) + 107 137 0.3841099851 10.4521640719 E' B1 (2) + 108 46 0.4173186598 11.3558180527 A1' A1 (1) + 109 262 0.4190402527 11.4026649758 E'' A2 (4) + 110 208 0.4190402527 11.4026649758 E'' B2 (3) + 111 47 0.4607641471 12.5380298625 E' A1 (1) + 112 138 0.4607641471 12.5380298629 E' B1 (2) + 113 48 0.4856139182 13.2142265138 A1' A1 (1) + 114 263 0.4919601287 13.3869156791 A1'' A2 (4) + 115 139 0.4998220335 13.6008489865 E' B1 (2) + 116 49 0.4998220341 13.6008490028 E' A1 (1) + 117 209 0.5072171886 13.8020813852 A2'' B2 (3) + 118 50 0.5109271800 13.9030353855 A1' A1 (1) + 119 210 0.5109807809 13.9044939396 E'' B2 (3) + 120 264 0.5109807809 13.9044939397 E'' A2 (4) + 121 51 0.5567700908 15.1504844073 E' A1 (1) + 122 140 0.5567700909 15.1504844078 E' B1 (2) + 123 52 0.5811258740 15.8132389599 E' A1 (1) + 124 141 0.5811258740 15.8132389614 E' B1 (2) + 125 211 0.5906575968 16.0726103239 A2'' B2 (3) + 126 265 0.6074189890 16.5287109931 E'' A2 (4) + 127 212 0.6074189890 16.5287109931 E'' B2 (3) + 128 53 0.6110911025 16.6286342823 E' A1 (1) + 129 142 0.6110911026 16.6286342838 E' B1 (2) + 130 54 0.6211811587 16.9031986690 A1' A1 (1) + 131 213 0.6746159517 18.3572333089 A2'' B2 (3) + 132 55 0.6754008926 18.3785926371 A1' A1 (1) + 133 143 0.6765580598 18.4100807563 A2' B1 (2) + 134 144 0.6917236426 18.8227572451 E' B1 (2) + 135 56 0.6917236430 18.8227572552 E' A1 (1) + 136 214 0.7256731321 19.7465698213 E'' B2 (3) + 137 266 0.7256731321 19.7465698214 E'' A2 (4) + 138 57 0.7404123902 20.1476454242 A1' A1 (1) + 139 145 0.7708355655 20.9755021106 E' B1 (2) + 140 58 0.7708355656 20.9755021129 E' A1 (1) + 141 215 0.7845354831 21.3482958225 A2'' B2 (3) + 142 267 0.7925879507 21.5674146053 E'' A2 (4) + 143 216 0.7925879507 21.5674146055 E'' B2 (3) + 144 59 0.8517868876 23.1782995744 E' A1 (1) + 145 146 0.8517868878 23.1782995788 E' B1 (2) + 146 60 0.8672911265 23.6001913616 A1' A1 (1) + 147 217 0.8871179532 24.1397067452 A2'' B2 (3) + 148 61 0.9157032754 24.9175529089 A1' A1 (1) + 149 147 0.9390158598 25.5519205783 E' B1 (2) + 150 62 0.9390158598 25.5519205784 E' A1 (1) + 151 63 0.9478295723 25.7917538896 A1' A1 (1) + 152 268 0.9542740830 25.9671179412 E'' A2 (4) + 153 218 0.9542740830 25.9671179415 E'' B2 (3) + 154 64 1.0223620780 27.8198864775 E' A1 (1) + 155 148 1.0223620780 27.8198864780 E' B1 (2) + 156 149 1.0295123310 28.0144547532 A2' B1 (2) + 157 65 1.0784371732 29.3457673924 E' A1 (1) + 158 150 1.0784371736 29.3457674044 E' B1 (2) + 159 66 1.0959216473 29.8215441216 A1' A1 (1) + 160 219 1.1028002643 30.0087208061 A2'' B2 (3) + 161 269 1.1142611520 30.3205874148 E'' A2 (4) + 162 220 1.1142611520 30.3205874152 E'' B2 (3) + 163 270 1.1258965272 30.6372020695 A1'' A2 (4) + 164 221 1.1518616766 31.3437497056 A2'' B2 (3) + 165 67 1.1576015958 31.4999408465 A1' A1 (1) + 166 68 1.1634696207 31.6596179234 E' A1 (1) + 167 151 1.1634696207 31.6596179235 E' B1 (2) + 168 69 1.1846937273 32.2371552245 E' A1 (1) + 169 152 1.1846937273 32.2371552262 E' B1 (2) + 170 153 1.1920871940 32.4383416825 A2' B1 (2) + 171 222 1.2021539092 32.7122709288 E'' B2 (3) + 172 271 1.2021539092 32.7122709288 E'' A2 (4) + 173 223 1.2535497322 34.1108223738 E'' B2 (3) + 174 272 1.2535497322 34.1108223738 E'' A2 (4) + 175 273 1.2789928560 34.8031649701 E'' A2 (4) + 176 224 1.2789928560 34.8031649701 E'' B2 (3) + 177 154 1.2966027706 35.2823551082 E' B1 (2) + 178 70 1.2966027706 35.2823551084 E' A1 (1) + 179 225 1.3196377745 35.9091694309 A2'' B2 (3) + 180 274 1.3513590487 36.7723491852 E'' A2 (4) + 181 226 1.3513590487 36.7723491853 E'' B2 (3) + 182 71 1.3559310161 36.8967587426 A1' A1 (1) + 183 227 1.3648715305 37.1400425078 A2'' B2 (3) + 184 155 1.3903525818 37.8334171639 E' B1 (2) + 185 72 1.3903525819 37.8334171676 E' A1 (1) + 186 73 1.4168699210 38.5549906471 A1' A1 (1) + 187 228 1.4341979364 39.0265099182 A2'' B2 (3) + 188 156 1.4376894469 39.1215187489 E' B1 (2) + 189 74 1.4376894469 39.1215187492 E' A1 (1) + 190 75 1.4640678038 39.8393103328 E' A1 (1) + 191 157 1.4640678039 39.8393103360 E' B1 (2) + 192 229 1.4896240049 40.5347299193 E'' B2 (3) + 193 275 1.4896240049 40.5347299195 E'' A2 (4) + 194 76 1.5035176087 40.9127940997 A1' A1 (1) + 195 77 1.5505980267 42.1939174025 E' A1 (1) + 196 158 1.5505980267 42.1939174039 E' B1 (2) + 197 159 1.5648350787 42.5813272831 A2' B1 (2) + 198 78 1.5947031448 43.3940786812 A1' A1 (1) + 199 79 1.6349914240 44.4903784951 E' A1 (1) + 200 160 1.6349914241 44.4903784975 E' B1 (2) + 201 276 1.6450848173 44.7650336881 A1'' A2 (4) + 202 230 1.6761572154 45.6105566280 E'' B2 (3) + 203 277 1.6761572154 45.6105566280 E'' A2 (4) + 204 80 1.6944336551 46.1078838340 A1' A1 (1) + 205 161 1.7014821790 46.2996839211 E' B1 (2) + 206 81 1.7014821791 46.2996839242 E' A1 (1) + 207 278 1.7266581940 46.9847581179 E'' A2 (4) + 208 231 1.7266581940 46.9847581179 E'' B2 (3) + 209 232 1.7362895976 47.2468419347 A2'' B2 (3) + 210 82 1.7459340005 47.5092794794 E' A1 (1) + 211 162 1.7459340007 47.5092794834 E' B1 (2) + 212 279 1.7627658873 47.9672984049 E'' A2 (4) + 213 233 1.7627658873 47.9672984049 E'' B2 (3) + 214 280 1.8463477960 50.2416777658 E'' A2 (4) + 215 234 1.8463477960 50.2416777660 E'' B2 (3) + 216 83 1.8744229839 51.0056424699 A1' A1 (1) + 217 163 1.8760208316 51.0491221139 A2' B1 (2) + 218 164 1.8783591795 51.1127517962 E' B1 (2) + 219 84 1.8783591795 51.1127517971 E' A1 (1) + 220 235 1.9163300191 52.1459908695 A2'' B2 (3) + 221 85 1.9645808108 53.4589616621 E' A1 (1) + 222 165 1.9645808111 53.4589616699 E' B1 (2) + 223 86 2.0022691120 54.4845124768 E' A1 (1) + 224 166 2.0022691120 54.4845124774 E' B1 (2) + 225 281 2.0434071412 55.6039351624 E'' A2 (4) + 226 236 2.0434071412 55.6039351625 E'' B2 (3) + 227 237 2.0951864564 57.0129219586 A2'' B2 (3) + 228 87 2.1598986355 58.7738298744 A1' A1 (1) + 229 282 2.1866005915 59.5004270382 E'' A2 (4) + 230 238 2.1866005915 59.5004270382 E'' B2 (3) + 231 88 2.2612229071 61.5310034790 A1' A1 (1) + 232 89 2.3285136947 63.3620788985 E' A1 (1) + 233 167 2.3285136970 63.3620789622 E' B1 (2) + 234 239 2.3326118800 63.4735961909 A2'' B2 (3) + 235 90 2.3846427432 64.8894279577 E' A1 (1) + 236 168 2.3846427433 64.8894279599 E' B1 (2) + 237 91 2.4755534882 67.3632350951 A1' A1 (1) + 238 92 2.5574990576 69.5930874016 E' A1 (1) + 239 169 2.5574990582 69.5930874187 E' B1 (2) + 240 170 2.6391729509 71.8155470269 A2' B1 (2) + 241 240 2.7472443833 74.7563202085 A2'' B2 (3) + 242 93 2.7610630765 75.1323459657 E' A1 (1) + 243 171 2.7610630770 75.1323459799 E' B1 (2) + 244 283 2.8002128812 76.1976663110 E'' A2 (4) + 245 241 2.8002128812 76.1976663111 E'' B2 (3) + 246 94 2.9337296580 79.8308425148 A1' A1 (1) + 247 242 2.9515274304 80.3151445240 A2'' B2 (3) + 248 95 3.0938504191 84.1879499362 A1' A1 (1) + 249 172 3.1291624156 85.1488382114 E' B1 (2) + 250 96 3.1291624157 85.1488382137 E' A1 (1) + 251 97 3.1771625406 86.4549880171 A1' A1 (1) + 252 98 3.2555220225 88.5872579221 A1' A1 (1) + 253 243 3.2980353225 89.7441036277 A2'' B2 (3) + 254 284 3.5933384332 97.7797097907 A1'' A2 (4) + 255 173 3.6139369708 98.3402244968 E' B1 (2) + 256 99 3.6139369708 98.3402244970 E' A1 (1) + 257 285 3.6202881533 98.5130489584 E'' A2 (4) + 258 244 3.6202881533 98.5130489584 E'' B2 (3) + 259 245 3.6662196597 99.7629087876 E'' B2 (3) + 260 286 3.6662196597 99.7629087876 E'' A2 (4) + 261 100 3.6686640629 99.8294243823 E' A1 (1) + 262 174 3.6686640630 99.8294243828 E' B1 (2) + 263 101 3.6923363214 100.4735792842 E' A1 (1) + 264 175 3.6923363215 100.4735792849 E' B1 (2) + 265 102 3.7218787601 101.2774699101 A1' A1 (1) + 266 246 3.7297115632 101.4906113165 E'' B2 (3) + 267 287 3.7297115632 101.4906113165 E'' A2 (4) + 268 103 3.7762467383 102.7568978090 E' A1 (1) + 269 176 3.7762467383 102.7568978099 E' B1 (2) + 270 247 3.7777415102 102.7975726191 A2'' B2 (3) + 271 248 3.8059892500 103.5662326988 E'' B2 (3) + 272 288 3.8059892500 103.5662326988 E'' A2 (4) + 273 177 3.8407958055 104.5133672252 A2' B1 (2) + 274 178 3.8578857361 104.9784078787 E' B1 (2) + 275 104 3.8578857361 104.9784078788 E' A1 (1) + 276 105 3.9037623713 106.2267745887 A1' A1 (1) + 277 106 4.1512716587 112.9618447012 A1' A1 (1) + 278 249 4.1572407340 113.1242714981 A2'' B2 (3) + 279 107 4.1924486409 114.0823273527 E' A1 (1) + 280 179 4.1924486410 114.0823273544 E' B1 (2) + 281 108 4.2821068913 116.5220523791 A1' A1 (1) + 282 250 4.3092438664 117.2604870119 E'' B2 (3) + 283 289 4.3092438664 117.2604870119 E'' A2 (4) + 284 109 4.6451967856 126.4022307022 A1' A1 (1) + 285 180 4.6688121716 127.0448380240 A2' B1 (2) + 286 181 4.7525486879 129.3234244740 E' B1 (2) + 287 110 4.7525486879 129.3234244743 E' A1 (1) + 288 111 4.9139509152 133.7154023619 A1' A1 (1) + 289 251 4.9676171475 135.1757347859 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 87.09/ 31.22 seconds. +--executable xvscf finished with status 0 in 31.23 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24247562 AO integrals were read. + 17919366 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43035835 AO integrals were read. + 34238223 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83722902 AO integrals were read. + 66569958 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58849103 AO integrals were read. + 49657699 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5295273 1 136 0.5811259 2 + 2 -1.5069568 1 137 0.6110911 2 + 3 -1.5067502 1 138 0.6765581 2 + 4 -0.8697074 1 139 0.6917236 2 + 5 -0.8118354 1 140 0.7708356 2 + 6 -0.8111312 1 141 0.8517869 2 + 7 -0.7323511 1 142 0.9390159 2 + 8 -0.6682369 1 143 1.0223621 2 + 9 -0.6464123 1 144 1.0295123 2 + 10 -0.6258488 1 145 1.0784372 2 + 11 -0.6093444 1 146 1.1634696 2 + 12 -0.3511924 1 147 1.1846937 2 + 13 -1.5067502 2 148 1.1920872 2 + 14 -0.8118354 2 149 1.2966028 2 + 15 -0.6682369 2 150 1.3903526 2 + 16 -0.6464123 2 151 1.4376894 2 + 17 -0.6352620 2 152 1.4640678 2 + 18 -0.6258488 2 153 1.5505980 2 + 19 -0.3511924 2 154 1.5648351 2 + 20 -1.5294343 3 155 1.6349914 2 + 21 -0.8313320 3 156 1.7014822 2 + 22 -0.6713841 3 157 1.7459340 2 + 23 -0.6700886 3 158 1.8760208 2 + 24 -0.6285704 3 159 1.8783592 2 + 25 -0.6042250 3 160 1.9645808 2 + 26 -0.4859231 3 161 2.0022691 2 + 27 -0.6713841 4 162 2.3285137 2 + 28 -0.6285704 4 163 2.3846427 2 + 29 -0.4859231 4 164 2.5574991 2 + 30 0.0215949 1 165 2.6391730 2 + 31 0.0301372 1 166 2.7610631 2 + 32 0.0798045 1 167 3.1291624 2 + 33 0.0817534 1 168 3.6139370 2 + 34 0.0910154 1 169 3.6686641 2 + 35 0.1082979 1 170 3.6923363 2 + 36 0.1219926 1 171 3.7762467 2 + 37 0.1352604 1 172 3.8407958 2 + 38 0.1362832 1 173 3.8578857 2 + 39 0.1434553 1 174 4.1924486 2 + 40 0.1749422 1 175 4.6688122 2 + 41 0.1794657 1 176 4.7525487 2 + 42 0.2210508 1 177 0.0288171 3 + 43 0.2328998 1 178 0.0794058 3 + 44 0.2484879 1 179 0.0994064 3 + 45 0.2534061 1 180 0.1001754 3 + 46 0.2975636 1 181 0.1289919 3 + 47 0.3159922 1 182 0.1293715 3 + 48 0.3396727 1 183 0.1438361 3 + 49 0.3451041 1 184 0.1824879 3 + 50 0.3515508 1 185 0.2038528 3 + 51 0.3841100 1 186 0.2071345 3 + 52 0.4173187 1 187 0.2746876 3 + 53 0.4607641 1 188 0.3177641 3 + 54 0.4856139 1 189 0.3466381 3 + 55 0.4998220 1 190 0.3536132 3 + 56 0.5109272 1 191 0.3682005 3 + 57 0.5567701 1 192 0.4190403 3 + 58 0.5811259 1 193 0.5072172 3 + 59 0.6110911 1 194 0.5109808 3 + 60 0.6211812 1 195 0.5906576 3 + 61 0.6754009 1 196 0.6074190 3 + 62 0.6917236 1 197 0.6746160 3 + 63 0.7404124 1 198 0.7256731 3 + 64 0.7708356 1 199 0.7845355 3 + 65 0.8517869 1 200 0.7925880 3 + 66 0.8672911 1 201 0.8871180 3 + 67 0.9157033 1 202 0.9542741 3 + 68 0.9390159 1 203 1.1028003 3 + 69 0.9478296 1 204 1.1142612 3 + 70 1.0223621 1 205 1.1518617 3 + 71 1.0784372 1 206 1.2021539 3 + 72 1.0959216 1 207 1.2535497 3 + 73 1.1576016 1 208 1.2789929 3 + 74 1.1634696 1 209 1.3196378 3 + 75 1.1846937 1 210 1.3513590 3 + 76 1.2966028 1 211 1.3648715 3 + 77 1.3559310 1 212 1.4341979 3 + 78 1.3903526 1 213 1.4896240 3 + 79 1.4168699 1 214 1.6761572 3 + 80 1.4376894 1 215 1.7266582 3 + 81 1.4640678 1 216 1.7362896 3 + 82 1.5035176 1 217 1.7627659 3 + 83 1.5505980 1 218 1.8463478 3 + 84 1.5947031 1 219 1.9163300 3 + 85 1.6349914 1 220 2.0434071 3 + 86 1.6944337 1 221 2.0951865 3 + 87 1.7014822 1 222 2.1866006 3 + 88 1.7459340 1 223 2.3326119 3 + 89 1.8744230 1 224 2.7472444 3 + 90 1.8783592 1 225 2.8002129 3 + 91 1.9645808 1 226 2.9515274 3 + 92 2.0022691 1 227 3.2980353 3 + 93 2.1598986 1 228 3.6202882 3 + 94 2.2612229 1 229 3.6662197 3 + 95 2.3285137 1 230 3.7297116 3 + 96 2.3846427 1 231 3.7777415 3 + 97 2.4755535 1 232 3.8059893 3 + 98 2.5574991 1 233 4.1572407 3 + 99 2.7610631 1 234 4.3092439 3 + 100 2.9337297 1 235 4.9676171 3 + 101 3.0938504 1 236 0.0794058 4 + 102 3.1291624 1 237 0.0994064 4 + 103 3.1771625 1 238 0.1438361 4 + 104 3.2555220 1 239 0.1824879 4 + 105 3.6139370 1 240 0.2038528 4 + 106 3.6686641 1 241 0.3466381 4 + 107 3.6923363 1 242 0.3682005 4 + 108 3.7218788 1 243 0.4190403 4 + 109 3.7762467 1 244 0.4919601 4 + 110 3.8578857 1 245 0.5109808 4 + 111 3.9037624 1 246 0.6074190 4 + 112 4.1512717 1 247 0.7256731 4 + 113 4.1924486 1 248 0.7925880 4 + 114 4.2821069 1 249 0.9542741 4 + 115 4.6451968 1 250 1.1142612 4 + 116 4.7525487 1 251 1.1258965 4 + 117 4.9139509 1 252 1.2021539 4 + 118 0.0301372 2 253 1.2535497 4 + 119 0.0798045 2 254 1.2789929 4 + 120 0.1082979 2 255 1.3513590 4 + 121 0.1219926 2 256 1.4896240 4 + 122 0.1276104 2 257 1.6450848 4 + 123 0.1352604 2 258 1.6761572 4 + 124 0.1434553 2 259 1.7266582 4 + 125 0.1510272 2 260 1.7627659 4 + 126 0.1794657 2 261 1.8463478 4 + 127 0.2328998 2 262 2.0434071 4 + 128 0.2534061 2 263 2.1866006 4 + 129 0.3159922 2 264 2.8002129 4 + 130 0.3396727 2 265 3.5933384 4 + 131 0.3559649 2 266 3.6202882 4 + 132 0.3841100 2 267 3.6662197 4 + 133 0.4607641 2 268 3.7297116 4 + 134 0.4998220 2 269 3.8059893 4 + 135 0.5567701 2 270 4.3092439 4 +------------------------------------------------------------------------ + -1.5295272811954554 -1.5069568236567816 -1.5067501978335949 -0.86970740422923165 -0.81183544315258027 -0.81113118279853336 -0.73235109413830424 -0.66823687894281469 -0.64641228985376598 -0.62584882756885563 -0.60934440693031244 -0.35119237675191206 -1.5067501978337867 -0.81183544315263456 -0.66823687894287931 -0.64641228985350163 -0.63526200340138816 -0.62584882756882876 -0.35119237675108606 -1.5294343286367653 -0.83133197552894389 -0.67138408369327729 -0.67008863433617172 -0.62857042709145805 -0.60422503777495873 -0.48592312883488531 -0.67138408369331115 -0.62857042709158784 -0.48592312883462935 2.1594904954738290E-002 3.0137248838914610E-002 7.9804487791633127E-002 8.1753350559147689E-002 9.1015420951596912E-002 0.10829787341257061 0.12199255338842734 0.13526039260331874 0.13628323562264069 0.14345532286464147 0.17494216295151260 0.17946573384270215 0.22105080915292355 0.23289983879441059 0.24848793897043087 0.25340611081899977 0.29756362831262889 0.31599217479776381 0.33967274106228057 0.34510405112180259 0.35155075298235972 0.38410998495606558 0.41731865983443173 0.46076414705548774 0.48561391824673922 0.49982203414022386 0.51092718003811166 0.55677009083354945 0.58112587395806714 0.61109110249420573 0.62118115865325052 0.67540089259306013 0.69172364295055144 0.74041239021254190 0.77083556556190935 0.85178688763139443 0.86729112646389472 0.91570327544838526 0.93901585975205393 0.94782957229566467 1.0223620779784739 1.0784371731856506 1.0959216473191169 1.1576015957541972 1.1634696207100974 1.1846937272755766 1.2966027706025589 1.3559310160831366 1.3903525819110889 1.4168699209571667 1.4376894468798846 1.4640678038000199 1.5035176087266713 1.5505980266516586 1.5947031447580760 1.6349914240328738 1.6944336550711199 1.7014821791165968 1.7459340005269122 1.8744229839438102 1.8783591795314802 1.9645808107667093 2.0022691120057527 2.1598986354505492 2.2612229071386283 2.3285136946939118 2.3846427432158208 2.4755534882190107 2.5574990576037280 2.7610630764797666 2.9337296579635797 3.0938504190927705 3.1291624156707871 3.1771625406262358 3.2555220225251964 3.6139369708417157 3.6686640629324287 3.6923363214308669 3.7218787601271677 3.7762467383052352 3.8578857361131167 3.9037623713297527 4.1512716586526235 4.1924486409134492 4.2821068913048430 4.6451967856300032 4.7525486879239072 4.9139509151844862 3.0137248838497700E-002 7.9804487692157033E-002 0.10829787339354920 0.12199255338929382 0.12761044530200663 0.13526039255649935 0.14345532286620064 0.15102715344561957 0.17946573382328718 0.23289983868287342 0.25340611035250105 0.31599217485013509 0.33967274106680234 0.35596492377262651 0.38410998508491739 0.46076414707015556 0.49982203354420468 0.55677009085226470 0.58112587401309457 0.61109110255104615 0.67655805975354077 0.69172364258202546 0.77083556547915344 0.85178688779166067 0.93901585975026647 1.0223620779975868 1.0295123309768468 1.0784371736277676 1.1634696207124331 1.1846937273406670 1.1920871940131783 1.2966027705947538 1.3903525817759499 1.4376894468680284 1.4640678039183503 1.5505980267030062 1.5648350786580860 1.6349914241219465 1.7014821790018559 1.7459340006740272 1.8760208315586231 1.8783591794978345 1.9645808110566709 2.0022691120307528 2.3285136970371405 2.3846427432966220 2.5574990582328434 2.6391729509391388 2.7610630770020497 3.1291624155864608 3.6139369708326075 3.6686640629516889 3.6923363214572724 3.7762467383378198 3.8407958055214637 3.8578857361089671 4.1924486409747113 4.6688121716017532 4.7525486879134258 2.8817052752456281E-002 7.9405801201936410E-002 9.9406352710788043E-002 0.10017543464052410 0.12899189389687959 0.12937151204663969 0.14383609170373235 0.18248789724777384 0.20385276789568665 0.20713450911322365 0.27468760183270757 0.31776411081641709 0.34663807518424816 0.35361324479647727 0.36820048276316342 0.41904025268231393 0.50721718856975151 0.51098078091717891 0.59065759677307972 0.60741898896301849 0.67461595168095179 0.72567313212563178 0.78453548313566157 0.79258795072861099 0.88711795318732023 0.95427408301220529 1.1028002643241550 1.1142611520148293 1.1518616765937206 1.2021539091899993 1.2535497321974747 1.2789928559875920 1.3196377744945238 1.3513590487012601 1.3648715304851864 1.4341979363755439 1.4896240049046992 1.6761572154391706 1.7266581940092305 1.7362895976344594 1.7627658873431757 1.8463477959732606 1.9163300190560002 2.0434071412360262 2.0951864563644800 2.1866005915086952 2.3326118800320215 2.7472443833375193 2.8002128811675133 2.9515274303930714 3.2980353225134609 3.6202881533191746 3.6662196596604786 3.7297115631570161 3.7777415101619103 3.8059892500296622 4.1572407339674164 4.3092438663690684 4.9676171475311799 7.9405801202231646E-002 9.9406352713750201E-002 0.14383609170945466 0.18248789724866329 0.20385276790052129 0.34663807519337375 0.36820048276710171 0.41904025268203704 0.49196012868172401 0.51098078092293242 0.60741898896165392 0.72567313212869800 0.79258795072193533 0.95427408300086991 1.1142611520001913 1.1258965271698052 1.2021539091903866 1.2535497321980298 1.2789928559872465 1.3513590486970337 1.4896240049110574 1.6450848172646857 1.6761572154395974 1.7266581940089594 1.7627658873423517 1.8463477959672228 2.0434071412322212 2.1866005915068873 2.8002128811667553 3.5933384331613287 3.6202881533190747 3.6662196596608134 3.7297115631577875 3.8059892500300574 4.3092438663700836 + @CHECKOUT-I, Total execution time (CPU/WALL): 662.89/ 99.43 seconds. +--executable xvtran finished with status 0 in 99.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893276 + PPPH 51314591 + PPHH 6165919 + PHPH 3213646 + PHHH 773160 + HHHH 24654 + + TOTAL 168385246 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.012442035499 a.u. + E2(AA) = -0.351046192404 a.u. + E2(AB) = -1.556094524732 a.u. + E2(TOT) = -2.258186909540 a.u. + Total MP2 energy = -1828.270628945039 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 123 123]-0.05552 [ 12 12 37 37]-0.05552 [ 29 29 236 236]-0.04829 +[ 26 26 178 178]-0.04829 [ 29 26 236 178]-0.04145 [ 26 29 178 236]-0.04145 +[ 26 19 178 123] 0.04141 [ 19 26 123 178] 0.04141 [ 29 12 236 37] 0.04141 +[ 12 29 37 236] 0.04141 [ 12 19 37 123]-0.03944 [ 19 12 123 37]-0.03944 +[ 29 19 236 123] 0.03836 [ 19 29 123 236] 0.03836 [ 12 26 37 178] 0.03836 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7769818545. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 31.87/ 21.81 seconds. +--executable xintprc finished with status 0 in 21.99 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.258186909540 a.u. + The total correlation energy is -1.774539557602 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10927429E+00. + Largest element of DIIS residual : -0.10927429E+00. + The total correlation energy is -2.223077681600 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11700923E+00. + Largest element of DIIS residual : -0.43141945E-01. + The total correlation energy is -2.024394122097 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.44769413E-01. + Largest element of DIIS residual : -0.17786541E-01. + The total correlation energy is -2.028595003014 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17533466E-01. + Largest element of DIIS residual : -0.98555440E-02. + The total correlation energy is -2.055075343953 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.51271927E-02. + Largest element of DIIS residual : -0.46255337E-02. + The total correlation energy is -2.055749420846 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40862990E-02. + Largest element of DIIS residual : -0.26496018E-02. + The total correlation energy is -2.055091512176 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.15021698E-02. + Largest element of DIIS residual : -0.79644504E-03. + The total correlation energy is -2.056316557218 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56002184E-03. + Largest element of DIIS residual : -0.43761261E-03. + The total correlation energy is -2.056031131462 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.40430118E-03. + Largest element of DIIS residual : -0.18245463E-03. + The total correlation energy is -2.055907744693 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23966262E-03. + Largest element of DIIS residual : -0.64217795E-04. + The total correlation energy is -2.056007795848 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.57604068E-04. + Largest element of DIIS residual : 0.46788383E-04. + The total correlation energy is -2.055963209848 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.45144328E-04. + Largest element of DIIS residual : -0.40987997E-04. + The total correlation energy is -2.055976380028 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.21110936E-04. + Largest element of DIIS residual : 0.16621460E-04. + The total correlation energy is -2.055985535468 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.20324420E-04. + Largest element of DIIS residual : 0.10888181E-04. + The total correlation energy is -2.055980743646 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.68977873E-05. + Largest element of DIIS residual : 0.59908615E-05. + The total correlation energy is -2.055980238134 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.55915604E-05. + Largest element of DIIS residual : 0.48803795E-05. + The total correlation energy is -2.055981282482 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.33452640E-05. + Largest element of DIIS residual : 0.28539832E-05. + The total correlation energy is -2.055978125331 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.11185514E-05. + Largest element of DIIS residual : 0.15458341E-05. + The total correlation energy is -2.055979326394 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12427727E-05. + Largest element of DIIS residual : 0.10097844E-05. + The total correlation energy is -2.055978776727 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11471085E-05. + Largest element of DIIS residual : 0.71808801E-06. + The total correlation energy is -2.055978254869 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.50058749E-06. + Largest element of DIIS residual : 0.25403221E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.055978122971 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13269 [ 29 236 ]-0.10563 [ 26 178 ]-0.10563 +[ 26 179 ]-0.06764 [ 29 237 ]-0.06764 [ 11 42 ] 0.06500 +[ 27 236 ]-0.05827 [ 22 178 ]-0.05827 [ 17 122 ] 0.04991 +[ 11 49 ]-0.04884 [ 22 179 ]-0.03821 [ 27 237 ]-0.03821 +[ 15 121 ] 0.03467 [ 8 36 ] 0.03467 [ 11 63 ] 0.03352 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3132796165. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 236 236]-0.04131 [ 26 26 178 178]-0.04131 [ 19 19 123 123]-0.03908 +[ 12 12 37 37]-0.03908 [ 26 11 178 46] 0.03056 [ 11 26 46 178] 0.03056 +[ 29 11 236 46] 0.03056 [ 11 29 46 236] 0.03056 [ 29 26 236 178]-0.02813 +[ 26 29 178 236]-0.02813 [ 17 17 122 122]-0.02727 [ 26 26 179 178]-0.02683 +[ 26 26 178 179]-0.02683 [ 29 29 237 236]-0.02683 [ 29 29 236 237]-0.02683 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7509583766. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.258186909540 -1828.270628945039 DIIS + 1 -1.774539557602 -1827.786981593101 DIIS + 2 -2.223077681600 -1828.235519717098 DIIS + 3 -2.024394122097 -1828.036836157595 DIIS + 4 -2.028595003014 -1828.041037038513 DIIS + 5 -2.055075343953 -1828.067517379452 DIIS + 6 -2.055749420846 -1828.068191456344 DIIS + 7 -2.055091512176 -1828.067533547675 DIIS + 8 -2.056316557218 -1828.068758592717 DIIS + 9 -2.056031131462 -1828.068473166961 DIIS + 10 -2.055907744693 -1828.068349780192 DIIS + 11 -2.056007795848 -1828.068449831346 DIIS + 12 -2.055963209848 -1828.068405245347 DIIS + 13 -2.055976380028 -1828.068418415526 DIIS + 14 -2.055985535468 -1828.068427570967 DIIS + 15 -2.055980743646 -1828.068422779145 DIIS + 16 -2.055980238134 -1828.068422273633 DIIS + 17 -2.055981282482 -1828.068423317981 DIIS + 18 -2.055978125331 -1828.068420160829 DIIS + 19 -2.055979326394 -1828.068421361893 DIIS + 20 -2.055978776727 -1828.068420812226 DIIS + 21 -2.055978122971 -1828.068420158470 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068420158470 + E(CCSD + T(CCSD)) = -1828.239962035816 + E(CCSD(T)) = -1828.201426826846 + @CHECKOUT-I, Total execution time (CPU/WALL): 227341.18/ 7230.85 seconds. +--executable xvcc finished with status 0 in 7230.93 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.64877618E-01. + Largest element of DIIS residual : 0.64877618E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.62086061E-01. + Largest element of DIIS residual : 0.96493409E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.95439823E-02. + Largest element of DIIS residual : 0.23783416E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22154601E-02. + Largest element of DIIS residual : -0.15546376E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12180686E-02. + Largest element of DIIS residual : 0.72186666E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72827574E-03. + Largest element of DIIS residual : 0.54778919E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35891424E-03. + Largest element of DIIS residual : 0.24094406E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18790585E-03. + Largest element of DIIS residual : 0.12390426E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.10049202E-03. + Largest element of DIIS residual : 0.70406612E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.41156898E-04. + Largest element of DIIS residual : 0.26764765E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23877433E-04. + Largest element of DIIS residual : 0.14953162E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.81553177E-05. + Largest element of DIIS residual : 0.58616336E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.65727202E-05. + Largest element of DIIS residual : 0.35959343E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.25136359E-05. + Largest element of DIIS residual : -0.23378740E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.18583541E-05. + Largest element of DIIS residual : 0.12841792E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.94973624E-06. + Largest element of DIIS residual : 0.64928432E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4787.36/ 219.16 seconds. +--executable xlambda finished with status 0 in 219.26 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.011 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.012442035498680 0.0000000000D+00 + + + calling reload -8913327648188 -8913327648477 -8913327552740 -8913327469219 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000455 + E(SCF)= -1826.012442035498680 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3762194690 -7112.4085196129 A1' A1 (1) + 2 2 -31.9528812796 -869.4821032341 A1' A1 (1) + 3 182 -27.4386520262 -746.6436802655 A2'' B2 (3) + 4 112 -27.4278850970 -746.3506972268 E' B1 (2) + 5 3 -27.4278850970 -746.3506972268 E' A1 (1) + 6 183 -20.6958244309 -563.1620133688 E B2 (3) + 7 4 -20.6958237396 -563.1619945583 E A1 (1) + 8 5 -20.6722137392 -562.5195337830 A1 (1) + 9 113 -20.6722135092 -562.5195275255 B1 (2) + 10 6 -20.6722135092 -562.5195275255 A1 (1) + 11 184 -11.4192587407 -310.7338277380 E B2 (3) + 12 7 -11.4192564309 -310.7337648829 E A1 (1) + 13 8 -11.4040108524 -310.3189116027 A1 (1) + 14 9 -11.4040062460 -310.3187862565 A1 (1) + 15 114 -11.4040062460 -310.3187862565 B1 (2) + 16 10 -4.1367633567 -112.5670537329 A1' A1 (1) + 17 185 -2.7256232625 -74.1679795989 A2'' B2 (3) + 18 115 -2.7128424648 -73.8201964122 E' B1 (2) + 19 11 -2.7128424648 -73.8201964122 E' A1 (1) + 20 12 -1.5295272812 -41.6205532694 A1' A1 (1) + 21 186 -1.5294343286 -41.6180239017 A2'' B2 (3) + 22 13 -1.5069568237 -41.0063798958 A1' A1 (1) + 23 116 -1.5067501978 -41.0007573213 E' B1 (2) + 24 14 -1.5067501978 -41.0007573213 E' A1 (1) + 25 15 -0.8697074042 -23.6659416223 A1' A1 (1) + 26 187 -0.8313319755 -22.6216931188 A2'' B2 (3) + 27 117 -0.8118354432 -22.0911655013 E' B1 (2) + 28 16 -0.8118354432 -22.0911655013 E' A1 (1) + 29 17 -0.8111311828 -22.0720016028 A1' A1 (1) + 30 18 -0.7323510941 -19.9282864060 A1' A1 (1) + 31 252 -0.6713840837 -18.2692897100 E'' A2 (4) + 32 188 -0.6713840837 -18.2692897100 E'' B2 (3) + 33 189 -0.6700886343 -18.2340387409 A2'' B2 (3) + 34 118 -0.6682368789 -18.1836499149 E' B1 (2) + 35 19 -0.6682368789 -18.1836499149 E' A1 (1) + 36 20 -0.6464122899 -17.5897726537 E' A1 (1) + 37 119 -0.6464122899 -17.5897726537 E' B1 (2) + 38 120 -0.6352620034 -17.2863579340 A2' B1 (2) + 39 253 -0.6285704271 -17.1042708855 E'' A2 (4) + 40 190 -0.6285704271 -17.1042708855 E'' B2 (3) + 41 21 -0.6258488276 -17.0302123974 E' A1 (1) + 42 121 -0.6258488276 -17.0302123974 E' B1 (2) + 43 22 -0.6093444069 -16.5811042796 A1' A1 (1) + 44 191 -0.6042250378 -16.4417991628 A2'' B2 (3) + 45 192 -0.4859231288 -13.2226405617 E'' B2 (3) + 46 254 -0.4859231288 -13.2226405616 E'' A2 (4) + 47 23 -0.3511923768 -9.5564304110 E' A1 (1) + 48 122 -0.3511923768 -9.5564304109 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215949050 0.5876272382 A1' A1 (1) + 50 193 0.0288170528 0.7841518709 A2'' B2 (3) + 51 123 0.0301372488 0.8200762328 E' B1 (2) + 52 25 0.0301372488 0.8200762328 E' A1 (1) + 53 194 0.0794058012 2.1607417007 E'' B2 (3) + 54 255 0.0794058012 2.1607417007 E'' A2 (4) + 55 124 0.0798044877 2.1715905116 E' B1 (2) + 56 26 0.0798044878 2.1715905143 E' A1 (1) + 57 27 0.0817533506 2.2246217663 A1' A1 (1) + 58 28 0.0910154210 2.4766555148 A1' A1 (1) + 59 195 0.0994063527 2.7049843760 E'' B2 (3) + 60 256 0.0994063527 2.7049843761 E'' A2 (4) + 61 196 0.1001754346 2.7259121593 A2'' B2 (3) + 62 125 0.1082978734 2.9469349543 E' B1 (2) + 63 29 0.1082978734 2.9469349548 E' A1 (1) + 64 30 0.1219925534 3.3195861422 E' A1 (1) + 65 126 0.1219925534 3.3195861422 E' B1 (2) + 66 127 0.1276104453 3.4724567530 A2' B1 (2) + 67 197 0.1289918939 3.5100478803 A2'' B2 (3) + 68 198 0.1293715120 3.5203778153 A2'' B2 (3) + 69 128 0.1352603926 3.6806224007 E' B1 (2) + 70 31 0.1352603926 3.6806224020 E' A1 (1) + 71 32 0.1362832356 3.7084553755 A1' A1 (1) + 72 33 0.1434553229 3.9036177912 E' A1 (1) + 73 129 0.1434553229 3.9036177913 E' B1 (2) + 74 199 0.1438360917 3.9139790381 E'' B2 (3) + 75 257 0.1438360917 3.9139790383 E'' A2 (4) + 76 130 0.1510271534 4.1096577762 A2' B1 (2) + 77 34 0.1749421630 4.7604182689 A1' A1 (1) + 78 131 0.1794657338 4.8835108902 E' B1 (2) + 79 35 0.1794657338 4.8835108908 E' A1 (1) + 80 200 0.1824878972 4.9657481379 E'' B2 (3) + 81 258 0.1824878972 4.9657481379 E'' A2 (4) + 82 201 0.2038527679 5.5471158244 E'' B2 (3) + 83 259 0.2038527679 5.5471158245 E'' A2 (4) + 84 202 0.2071345091 5.6364165429 A2'' B2 (3) + 85 36 0.2210508092 6.0150983187 A1' A1 (1) + 86 132 0.2328998387 6.3375268042 E' B1 (2) + 87 37 0.2328998388 6.3375268072 E' A1 (1) + 88 38 0.2484879390 6.7617005776 A1' A1 (1) + 89 133 0.2534061104 6.8955308247 E' B1 (2) + 90 39 0.2534061108 6.8955308374 E' A1 (1) + 91 203 0.2746876018 7.4746296487 A2'' B2 (3) + 92 40 0.2975636283 8.0971179759 A1' A1 (1) + 93 41 0.3159921748 8.5985842198 E' A1 (1) + 94 134 0.3159921749 8.5985842212 E' B1 (2) + 95 204 0.3177641108 8.6468010502 A2'' B2 (3) + 96 42 0.3396727411 9.2429651876 E' A1 (1) + 97 135 0.3396727411 9.2429651877 E' B1 (2) + 98 43 0.3451040511 9.3907586480 A1' A1 (1) + 99 205 0.3466380752 9.4325015649 E'' B2 (3) + 100 260 0.3466380752 9.4325015651 E'' A2 (4) + 101 44 0.3515507530 9.5661823240 A1' A1 (1) + 102 206 0.3536132448 9.6223055795 A2'' B2 (3) + 103 136 0.3559649238 9.6862980177 A2' B1 (2) + 104 207 0.3682004828 10.0192445045 E'' B2 (3) + 105 261 0.3682004828 10.0192445046 E'' A2 (4) + 106 45 0.3841099850 10.4521640684 E' A1 (1) + 107 137 0.3841099851 10.4521640719 E' B1 (2) + 108 46 0.4173186598 11.3558180527 A1' A1 (1) + 109 262 0.4190402527 11.4026649758 E'' A2 (4) + 110 208 0.4190402527 11.4026649758 E'' B2 (3) + 111 47 0.4607641471 12.5380298625 E' A1 (1) + 112 138 0.4607641471 12.5380298629 E' B1 (2) + 113 48 0.4856139182 13.2142265138 A1' A1 (1) + 114 263 0.4919601287 13.3869156791 A1'' A2 (4) + 115 139 0.4998220335 13.6008489865 E' B1 (2) + 116 49 0.4998220341 13.6008490028 E' A1 (1) + 117 209 0.5072171886 13.8020813852 A2'' B2 (3) + 118 50 0.5109271800 13.9030353855 A1' A1 (1) + 119 210 0.5109807809 13.9044939396 E'' B2 (3) + 120 264 0.5109807809 13.9044939397 E'' A2 (4) + 121 51 0.5567700908 15.1504844073 E' A1 (1) + 122 140 0.5567700909 15.1504844078 E' B1 (2) + 123 52 0.5811258740 15.8132389599 E' A1 (1) + 124 141 0.5811258740 15.8132389614 E' B1 (2) + 125 211 0.5906575968 16.0726103239 A2'' B2 (3) + 126 265 0.6074189890 16.5287109931 E'' A2 (4) + 127 212 0.6074189890 16.5287109931 E'' B2 (3) + 128 53 0.6110911025 16.6286342823 E' A1 (1) + 129 142 0.6110911026 16.6286342838 E' B1 (2) + 130 54 0.6211811587 16.9031986690 A1' A1 (1) + 131 213 0.6746159517 18.3572333089 A2'' B2 (3) + 132 55 0.6754008926 18.3785926371 A1' A1 (1) + 133 143 0.6765580598 18.4100807563 A2' B1 (2) + 134 144 0.6917236426 18.8227572451 E' B1 (2) + 135 56 0.6917236430 18.8227572552 E' A1 (1) + 136 214 0.7256731321 19.7465698213 E'' B2 (3) + 137 266 0.7256731321 19.7465698214 E'' A2 (4) + 138 57 0.7404123902 20.1476454242 A1' A1 (1) + 139 145 0.7708355655 20.9755021106 E' B1 (2) + 140 58 0.7708355656 20.9755021129 E' A1 (1) + 141 215 0.7845354831 21.3482958225 A2'' B2 (3) + 142 267 0.7925879507 21.5674146053 E'' A2 (4) + 143 216 0.7925879507 21.5674146055 E'' B2 (3) + 144 59 0.8517868876 23.1782995744 E' A1 (1) + 145 146 0.8517868878 23.1782995788 E' B1 (2) + 146 60 0.8672911265 23.6001913616 A1' A1 (1) + 147 217 0.8871179532 24.1397067452 A2'' B2 (3) + 148 61 0.9157032754 24.9175529089 A1' A1 (1) + 149 147 0.9390158598 25.5519205783 E' B1 (2) + 150 62 0.9390158598 25.5519205784 E' A1 (1) + 151 63 0.9478295723 25.7917538896 A1' A1 (1) + 152 268 0.9542740830 25.9671179412 E'' A2 (4) + 153 218 0.9542740830 25.9671179415 E'' B2 (3) + 154 64 1.0223620780 27.8198864775 E' A1 (1) + 155 148 1.0223620780 27.8198864780 E' B1 (2) + 156 149 1.0295123310 28.0144547532 A2' B1 (2) + 157 65 1.0784371732 29.3457673924 E' A1 (1) + 158 150 1.0784371736 29.3457674044 E' B1 (2) + 159 66 1.0959216473 29.8215441216 A1' A1 (1) + 160 219 1.1028002643 30.0087208061 A2'' B2 (3) + 161 269 1.1142611520 30.3205874148 E'' A2 (4) + 162 220 1.1142611520 30.3205874152 E'' B2 (3) + 163 270 1.1258965272 30.6372020695 A1'' A2 (4) + 164 221 1.1518616766 31.3437497056 A2'' B2 (3) + 165 67 1.1576015958 31.4999408465 A1' A1 (1) + 166 68 1.1634696207 31.6596179234 E' A1 (1) + 167 151 1.1634696207 31.6596179235 E' B1 (2) + 168 69 1.1846937273 32.2371552245 E' A1 (1) + 169 152 1.1846937273 32.2371552262 E' B1 (2) + 170 153 1.1920871940 32.4383416825 A2' B1 (2) + 171 222 1.2021539092 32.7122709288 E'' B2 (3) + 172 271 1.2021539092 32.7122709288 E'' A2 (4) + 173 223 1.2535497322 34.1108223738 E'' B2 (3) + 174 272 1.2535497322 34.1108223738 E'' A2 (4) + 175 273 1.2789928560 34.8031649701 E'' A2 (4) + 176 224 1.2789928560 34.8031649701 E'' B2 (3) + 177 154 1.2966027706 35.2823551082 E' B1 (2) + 178 70 1.2966027706 35.2823551084 E' A1 (1) + 179 225 1.3196377745 35.9091694309 A2'' B2 (3) + 180 274 1.3513590487 36.7723491852 E'' A2 (4) + 181 226 1.3513590487 36.7723491853 E'' B2 (3) + 182 71 1.3559310161 36.8967587426 A1' A1 (1) + 183 227 1.3648715305 37.1400425078 A2'' B2 (3) + 184 155 1.3903525818 37.8334171639 E' B1 (2) + 185 72 1.3903525819 37.8334171676 E' A1 (1) + 186 73 1.4168699210 38.5549906471 A1' A1 (1) + 187 228 1.4341979364 39.0265099182 A2'' B2 (3) + 188 156 1.4376894469 39.1215187489 E' B1 (2) + 189 74 1.4376894469 39.1215187492 E' A1 (1) + 190 75 1.4640678038 39.8393103328 E' A1 (1) + 191 157 1.4640678039 39.8393103360 E' B1 (2) + 192 229 1.4896240049 40.5347299193 E'' B2 (3) + 193 275 1.4896240049 40.5347299195 E'' A2 (4) + 194 76 1.5035176087 40.9127940997 A1' A1 (1) + 195 77 1.5505980267 42.1939174025 E' A1 (1) + 196 158 1.5505980267 42.1939174039 E' B1 (2) + 197 159 1.5648350787 42.5813272831 A2' B1 (2) + 198 78 1.5947031448 43.3940786812 A1' A1 (1) + 199 79 1.6349914240 44.4903784951 E' A1 (1) + 200 160 1.6349914241 44.4903784975 E' B1 (2) + 201 276 1.6450848173 44.7650336881 A1'' A2 (4) + 202 230 1.6761572154 45.6105566280 E'' B2 (3) + 203 277 1.6761572154 45.6105566280 E'' A2 (4) + 204 80 1.6944336551 46.1078838340 A1' A1 (1) + 205 161 1.7014821790 46.2996839211 E' B1 (2) + 206 81 1.7014821791 46.2996839242 E' A1 (1) + 207 278 1.7266581940 46.9847581179 E'' A2 (4) + 208 231 1.7266581940 46.9847581179 E'' B2 (3) + 209 232 1.7362895976 47.2468419347 A2'' B2 (3) + 210 82 1.7459340005 47.5092794794 E' A1 (1) + 211 162 1.7459340007 47.5092794834 E' B1 (2) + 212 279 1.7627658873 47.9672984049 E'' A2 (4) + 213 233 1.7627658873 47.9672984049 E'' B2 (3) + 214 280 1.8463477960 50.2416777658 E'' A2 (4) + 215 234 1.8463477960 50.2416777660 E'' B2 (3) + 216 83 1.8744229839 51.0056424699 A1' A1 (1) + 217 163 1.8760208316 51.0491221139 A2' B1 (2) + 218 164 1.8783591795 51.1127517962 E' B1 (2) + 219 84 1.8783591795 51.1127517971 E' A1 (1) + 220 235 1.9163300191 52.1459908695 A2'' B2 (3) + 221 85 1.9645808108 53.4589616621 E' A1 (1) + 222 165 1.9645808111 53.4589616699 E' B1 (2) + 223 86 2.0022691120 54.4845124768 E' A1 (1) + 224 166 2.0022691120 54.4845124774 E' B1 (2) + 225 281 2.0434071412 55.6039351624 E'' A2 (4) + 226 236 2.0434071412 55.6039351625 E'' B2 (3) + 227 237 2.0951864564 57.0129219586 A2'' B2 (3) + 228 87 2.1598986355 58.7738298744 A1' A1 (1) + 229 282 2.1866005915 59.5004270382 E'' A2 (4) + 230 238 2.1866005915 59.5004270382 E'' B2 (3) + 231 88 2.2612229071 61.5310034790 A1' A1 (1) + 232 89 2.3285136947 63.3620788985 E' A1 (1) + 233 167 2.3285136970 63.3620789622 E' B1 (2) + 234 239 2.3326118800 63.4735961909 A2'' B2 (3) + 235 90 2.3846427432 64.8894279577 E' A1 (1) + 236 168 2.3846427433 64.8894279599 E' B1 (2) + 237 91 2.4755534882 67.3632350951 A1' A1 (1) + 238 92 2.5574990576 69.5930874016 E' A1 (1) + 239 169 2.5574990582 69.5930874187 E' B1 (2) + 240 170 2.6391729509 71.8155470269 A2' B1 (2) + 241 240 2.7472443833 74.7563202085 A2'' B2 (3) + 242 93 2.7610630765 75.1323459657 E' A1 (1) + 243 171 2.7610630770 75.1323459799 E' B1 (2) + 244 283 2.8002128812 76.1976663110 E'' A2 (4) + 245 241 2.8002128812 76.1976663111 E'' B2 (3) + 246 94 2.9337296580 79.8308425148 A1' A1 (1) + 247 242 2.9515274304 80.3151445240 A2'' B2 (3) + 248 95 3.0938504191 84.1879499362 A1' A1 (1) + 249 172 3.1291624156 85.1488382114 E' B1 (2) + 250 96 3.1291624157 85.1488382137 E' A1 (1) + 251 97 3.1771625406 86.4549880171 A1' A1 (1) + 252 98 3.2555220225 88.5872579221 A1' A1 (1) + 253 243 3.2980353225 89.7441036277 A2'' B2 (3) + 254 284 3.5933384332 97.7797097907 A1'' A2 (4) + 255 173 3.6139369708 98.3402244968 E' B1 (2) + 256 99 3.6139369708 98.3402244970 E' A1 (1) + 257 285 3.6202881533 98.5130489584 E'' A2 (4) + 258 244 3.6202881533 98.5130489584 E'' B2 (3) + 259 245 3.6662196597 99.7629087876 E'' B2 (3) + 260 286 3.6662196597 99.7629087876 E'' A2 (4) + 261 100 3.6686640629 99.8294243823 E' A1 (1) + 262 174 3.6686640630 99.8294243828 E' B1 (2) + 263 101 3.6923363214 100.4735792842 E' A1 (1) + 264 175 3.6923363215 100.4735792849 E' B1 (2) + 265 102 3.7218787601 101.2774699101 A1' A1 (1) + 266 246 3.7297115632 101.4906113165 E'' B2 (3) + 267 287 3.7297115632 101.4906113165 E'' A2 (4) + 268 103 3.7762467383 102.7568978090 E' A1 (1) + 269 176 3.7762467383 102.7568978099 E' B1 (2) + 270 247 3.7777415102 102.7975726191 A2'' B2 (3) + 271 248 3.8059892500 103.5662326988 E'' B2 (3) + 272 288 3.8059892500 103.5662326988 E'' A2 (4) + 273 177 3.8407958055 104.5133672252 A2' B1 (2) + 274 178 3.8578857361 104.9784078787 E' B1 (2) + 275 104 3.8578857361 104.9784078788 E' A1 (1) + 276 105 3.9037623713 106.2267745887 A1' A1 (1) + 277 106 4.1512716587 112.9618447012 A1' A1 (1) + 278 249 4.1572407340 113.1242714981 A2'' B2 (3) + 279 107 4.1924486409 114.0823273527 E' A1 (1) + 280 179 4.1924486410 114.0823273544 E' B1 (2) + 281 108 4.2821068913 116.5220523791 A1' A1 (1) + 282 250 4.3092438664 117.2604870119 E'' B2 (3) + 283 289 4.3092438664 117.2604870119 E'' A2 (4) + 284 109 4.6451967856 126.4022307022 A1' A1 (1) + 285 180 4.6688121716 127.0448380240 A2' B1 (2) + 286 181 4.7525486879 129.3234244740 E' B1 (2) + 287 110 4.7525486879 129.3234244743 E' A1 (1) + 288 111 4.9139509152 133.7154023619 A1' A1 (1) + 289 251 4.9676171475 135.1757347859 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.68/ 2.83 seconds. +--executable xvscf finished with status 0 in 2.86 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24247562 AO integrals were read. + 25764130 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43035835 AO integrals were read. + 45342460 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83722902 AO integrals were read. + 88334876 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58849103 AO integrals were read. + 61987147 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3762195 1 146 0.2328998 2 + 2 -31.9528813 1 147 0.2534061 2 + 3 -27.4278851 1 148 0.3159922 2 + 4 -20.6958237 1 149 0.3396727 2 + 5 -20.6722137 1 150 0.3559649 2 + 6 -20.6722135 1 151 0.3841100 2 + 7 -11.4192564 1 152 0.4607641 2 + 8 -11.4040109 1 153 0.4998220 2 + 9 -11.4040062 1 154 0.5567701 2 + 10 -4.1367634 1 155 0.5811259 2 + 11 -2.7128425 1 156 0.6110911 2 + 12 -1.5295273 1 157 0.6765581 2 + 13 -1.5069568 1 158 0.6917236 2 + 14 -1.5067502 1 159 0.7708356 2 + 15 -0.8697074 1 160 0.8517869 2 + 16 -0.8118354 1 161 0.9390159 2 + 17 -0.8111312 1 162 1.0223621 2 + 18 -0.7323511 1 163 1.0295123 2 + 19 -0.6682369 1 164 1.0784372 2 + 20 -0.6464123 1 165 1.1634696 2 + 21 -0.6258488 1 166 1.1846937 2 + 22 -0.6093444 1 167 1.1920872 2 + 23 -0.3511924 1 168 1.2966028 2 + 24 -27.4278851 2 169 1.3903526 2 + 25 -20.6722135 2 170 1.4376894 2 + 26 -11.4040062 2 171 1.4640678 2 + 27 -2.7128425 2 172 1.5505980 2 + 28 -1.5067502 2 173 1.5648351 2 + 29 -0.8118354 2 174 1.6349914 2 + 30 -0.6682369 2 175 1.7014822 2 + 31 -0.6464123 2 176 1.7459340 2 + 32 -0.6352620 2 177 1.8760208 2 + 33 -0.6258488 2 178 1.8783592 2 + 34 -0.3511924 2 179 1.9645808 2 + 35 -27.4386520 3 180 2.0022691 2 + 36 -20.6958244 3 181 2.3285137 2 + 37 -11.4192587 3 182 2.3846427 2 + 38 -2.7256233 3 183 2.5574991 2 + 39 -1.5294343 3 184 2.6391730 2 + 40 -0.8313320 3 185 2.7610631 2 + 41 -0.6713841 3 186 3.1291624 2 + 42 -0.6700886 3 187 3.6139370 2 + 43 -0.6285704 3 188 3.6686641 2 + 44 -0.6042250 3 189 3.6923363 2 + 45 -0.4859231 3 190 3.7762467 2 + 46 -0.6713841 4 191 3.8407958 2 + 47 -0.6285704 4 192 3.8578857 2 + 48 -0.4859231 4 193 4.1924486 2 + 49 0.0215949 1 194 4.6688122 2 + 50 0.0301372 1 195 4.7525487 2 + 51 0.0798045 1 196 0.0288171 3 + 52 0.0817534 1 197 0.0794058 3 + 53 0.0910154 1 198 0.0994064 3 + 54 0.1082979 1 199 0.1001754 3 + 55 0.1219926 1 200 0.1289919 3 + 56 0.1352604 1 201 0.1293715 3 + 57 0.1362832 1 202 0.1438361 3 + 58 0.1434553 1 203 0.1824879 3 + 59 0.1749422 1 204 0.2038528 3 + 60 0.1794657 1 205 0.2071345 3 + 61 0.2210508 1 206 0.2746876 3 + 62 0.2328998 1 207 0.3177641 3 + 63 0.2484879 1 208 0.3466381 3 + 64 0.2534061 1 209 0.3536132 3 + 65 0.2975636 1 210 0.3682005 3 + 66 0.3159922 1 211 0.4190403 3 + 67 0.3396727 1 212 0.5072172 3 + 68 0.3451041 1 213 0.5109808 3 + 69 0.3515508 1 214 0.5906576 3 + 70 0.3841100 1 215 0.6074190 3 + 71 0.4173187 1 216 0.6746160 3 + 72 0.4607641 1 217 0.7256731 3 + 73 0.4856139 1 218 0.7845355 3 + 74 0.4998220 1 219 0.7925880 3 + 75 0.5109272 1 220 0.8871180 3 + 76 0.5567701 1 221 0.9542741 3 + 77 0.5811259 1 222 1.1028003 3 + 78 0.6110911 1 223 1.1142612 3 + 79 0.6211812 1 224 1.1518617 3 + 80 0.6754009 1 225 1.2021539 3 + 81 0.6917236 1 226 1.2535497 3 + 82 0.7404124 1 227 1.2789929 3 + 83 0.7708356 1 228 1.3196378 3 + 84 0.8517869 1 229 1.3513590 3 + 85 0.8672911 1 230 1.3648715 3 + 86 0.9157033 1 231 1.4341979 3 + 87 0.9390159 1 232 1.4896240 3 + 88 0.9478296 1 233 1.6761572 3 + 89 1.0223621 1 234 1.7266582 3 + 90 1.0784372 1 235 1.7362896 3 + 91 1.0959216 1 236 1.7627659 3 + 92 1.1576016 1 237 1.8463478 3 + 93 1.1634696 1 238 1.9163300 3 + 94 1.1846937 1 239 2.0434071 3 + 95 1.2966028 1 240 2.0951865 3 + 96 1.3559310 1 241 2.1866006 3 + 97 1.3903526 1 242 2.3326119 3 + 98 1.4168699 1 243 2.7472444 3 + 99 1.4376894 1 244 2.8002129 3 + 100 1.4640678 1 245 2.9515274 3 + 101 1.5035176 1 246 3.2980353 3 + 102 1.5505980 1 247 3.6202882 3 + 103 1.5947031 1 248 3.6662197 3 + 104 1.6349914 1 249 3.7297116 3 + 105 1.6944337 1 250 3.7777415 3 + 106 1.7014822 1 251 3.8059893 3 + 107 1.7459340 1 252 4.1572407 3 + 108 1.8744230 1 253 4.3092439 3 + 109 1.8783592 1 254 4.9676171 3 + 110 1.9645808 1 255 0.0794058 4 + 111 2.0022691 1 256 0.0994064 4 + 112 2.1598986 1 257 0.1438361 4 + 113 2.2612229 1 258 0.1824879 4 + 114 2.3285137 1 259 0.2038528 4 + 115 2.3846427 1 260 0.3466381 4 + 116 2.4755535 1 261 0.3682005 4 + 117 2.5574991 1 262 0.4190403 4 + 118 2.7610631 1 263 0.4919601 4 + 119 2.9337297 1 264 0.5109808 4 + 120 3.0938504 1 265 0.6074190 4 + 121 3.1291624 1 266 0.7256731 4 + 122 3.1771625 1 267 0.7925880 4 + 123 3.2555220 1 268 0.9542741 4 + 124 3.6139370 1 269 1.1142612 4 + 125 3.6686641 1 270 1.1258965 4 + 126 3.6923363 1 271 1.2021539 4 + 127 3.7218788 1 272 1.2535497 4 + 128 3.7762467 1 273 1.2789929 4 + 129 3.8578857 1 274 1.3513590 4 + 130 3.9037624 1 275 1.4896240 4 + 131 4.1512717 1 276 1.6450848 4 + 132 4.1924486 1 277 1.6761572 4 + 133 4.2821069 1 278 1.7266582 4 + 134 4.6451968 1 279 1.7627659 4 + 135 4.7525487 1 280 1.8463478 4 + 136 4.9139509 1 281 2.0434071 4 + 137 0.0301372 2 282 2.1866006 4 + 138 0.0798045 2 283 2.8002129 4 + 139 0.1082979 2 284 3.5933384 4 + 140 0.1219926 2 285 3.6202882 4 + 141 0.1276104 2 286 3.6662197 4 + 142 0.1352604 2 287 3.7297116 4 + 143 0.1434553 2 288 3.8059893 4 + 144 0.1510272 2 289 4.3092439 4 + 145 0.1794657 2 +------------------------------------------------------------------------ + -261.37621946897679 -31.952881279607865 -27.427885097042147 -20.695823739646734 -20.672213739157293 -20.672213509199992 -11.419256430854466 -11.404010852412048 -11.404006246020671 -4.1367633566508362 -2.7128424647513816 -1.5295272811954554 -1.5069568236567816 -1.5067501978335949 -0.86970740422923165 -0.81183544315258027 -0.81113118279853336 -0.73235109413830424 -0.66823687894281469 -0.64641228985376598 -0.62584882756885563 -0.60934440693031244 -0.35119237675191206 -27.427885097042196 -20.672213509200077 -11.404006246020611 -2.7128424647515557 -1.5067501978337867 -0.81183544315263456 -0.66823687894287931 -0.64641228985350163 -0.63526200340138816 -0.62584882756882876 -0.35119237675108606 -27.438652026249937 -20.695824430916979 -11.419258740735405 -2.7256232624660228 -1.5294343286367653 -0.83133197552894389 -0.67138408369327729 -0.67008863433617172 -0.62857042709145805 -0.60422503777495873 -0.48592312883488531 -0.67138408369331115 -0.62857042709158784 -0.48592312883462935 2.1594904954738290E-002 3.0137248838914610E-002 7.9804487791633127E-002 8.1753350559147689E-002 9.1015420951596912E-002 0.10829787341257061 0.12199255338842734 0.13526039260331874 0.13628323562264069 0.14345532286464147 0.17494216295151260 0.17946573384270215 0.22105080915292355 0.23289983879441059 0.24848793897043087 0.25340611081899977 0.29756362831262889 0.31599217479776381 0.33967274106228057 0.34510405112180259 0.35155075298235972 0.38410998495606558 0.41731865983443173 0.46076414705548774 0.48561391824673922 0.49982203414022386 0.51092718003811166 0.55677009083354945 0.58112587395806714 0.61109110249420573 0.62118115865325052 0.67540089259306013 0.69172364295055144 0.74041239021254190 0.77083556556190935 0.85178688763139443 0.86729112646389472 0.91570327544838526 0.93901585975205393 0.94782957229566467 1.0223620779784739 1.0784371731856506 1.0959216473191169 1.1576015957541972 1.1634696207100974 1.1846937272755766 1.2966027706025589 1.3559310160831366 1.3903525819110889 1.4168699209571667 1.4376894468798846 1.4640678038000199 1.5035176087266713 1.5505980266516586 1.5947031447580760 1.6349914240328738 1.6944336550711199 1.7014821791165968 1.7459340005269122 1.8744229839438102 1.8783591795314802 1.9645808107667093 2.0022691120057527 2.1598986354505492 2.2612229071386283 2.3285136946939118 2.3846427432158208 2.4755534882190107 2.5574990576037280 2.7610630764797666 2.9337296579635797 3.0938504190927705 3.1291624156707871 3.1771625406262358 3.2555220225251964 3.6139369708417157 3.6686640629324287 3.6923363214308669 3.7218787601271677 3.7762467383052352 3.8578857361131167 3.9037623713297527 4.1512716586526235 4.1924486409134492 4.2821068913048430 4.6451967856300032 4.7525486879239072 4.9139509151844862 3.0137248838497700E-002 7.9804487692157033E-002 0.10829787339354920 0.12199255338929382 0.12761044530200663 0.13526039255649935 0.14345532286620064 0.15102715344561957 0.17946573382328718 0.23289983868287342 0.25340611035250105 0.31599217485013509 0.33967274106680234 0.35596492377262651 0.38410998508491739 0.46076414707015556 0.49982203354420468 0.55677009085226470 0.58112587401309457 0.61109110255104615 0.67655805975354077 0.69172364258202546 0.77083556547915344 0.85178688779166067 0.93901585975026647 1.0223620779975868 1.0295123309768468 1.0784371736277676 1.1634696207124331 1.1846937273406670 1.1920871940131783 1.2966027705947538 1.3903525817759499 1.4376894468680284 1.4640678039183503 1.5505980267030062 1.5648350786580860 1.6349914241219465 1.7014821790018559 1.7459340006740272 1.8760208315586231 1.8783591794978345 1.9645808110566709 2.0022691120307528 2.3285136970371405 2.3846427432966220 2.5574990582328434 2.6391729509391388 2.7610630770020497 3.1291624155864608 3.6139369708326075 3.6686640629516889 3.6923363214572724 3.7762467383378198 3.8407958055214637 3.8578857361089671 4.1924486409747113 4.6688121716017532 4.7525486879134258 2.8817052752456281E-002 7.9405801201936410E-002 9.9406352710788043E-002 0.10017543464052410 0.12899189389687959 0.12937151204663969 0.14383609170373235 0.18248789724777384 0.20385276789568665 0.20713450911322365 0.27468760183270757 0.31776411081641709 0.34663807518424816 0.35361324479647727 0.36820048276316342 0.41904025268231393 0.50721718856975151 0.51098078091717891 0.59065759677307972 0.60741898896301849 0.67461595168095179 0.72567313212563178 0.78453548313566157 0.79258795072861099 0.88711795318732023 0.95427408301220529 1.1028002643241550 1.1142611520148293 1.1518616765937206 1.2021539091899993 1.2535497321974747 1.2789928559875920 1.3196377744945238 1.3513590487012601 1.3648715304851864 1.4341979363755439 1.4896240049046992 1.6761572154391706 1.7266581940092305 1.7362895976344594 1.7627658873431757 1.8463477959732606 1.9163300190560002 2.0434071412360262 2.0951864563644800 2.1866005915086952 2.3326118800320215 2.7472443833375193 2.8002128811675133 2.9515274303930714 3.2980353225134609 3.6202881533191746 3.6662196596604786 3.7297115631570161 3.7777415101619103 3.8059892500296622 4.1572407339674164 4.3092438663690684 4.9676171475311799 7.9405801202231646E-002 9.9406352713750201E-002 0.14383609170945466 0.18248789724866329 0.20385276790052129 0.34663807519337375 0.36820048276710171 0.41904025268203704 0.49196012868172401 0.51098078092293242 0.60741898896165392 0.72567313212869800 0.79258795072193533 0.95427408300086991 1.1142611520001913 1.1258965271698052 1.2021539091903866 1.2535497321980298 1.2789928559872465 1.3513590486970337 1.4896240049110574 1.6450848172646857 1.6761572154395974 1.7266581940089594 1.7627658873423517 1.8463477959672228 2.0434071412322212 2.1866005915068873 2.8002128811667553 3.5933384331613287 3.6202881533190747 3.6662196596608134 3.7297115631577875 3.8059892500300574 4.3092438663700836 + @CHECKOUT-I, Total execution time (CPU/WALL): 797.35/ 113.31 seconds. +--executable xvtran finished with status 0 in 113.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893276 + PPPH 85129966 + PPHH 16994953 + PHPH 8730193 + PHHH 3498099 + HHHH 182126 + + TOTAL 221428613 + @CHECKOUT-I, Total execution time (CPU/WALL): 27.14/ 24.56 seconds. +--executable xintprc finished with status 0 in 24.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.84/ 6.85 seconds. +--executable xfillfc finished with status 0 in 6.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00133 2.00114 2.00114 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98244 1.98225 1.98223 1.98223 1.98216 + 1.96276 1.96240 1.96235 1.96235 1.96189 1.95512 1.93860 1.93860 + 1.93847 1.93775 1.93775 1.93704 1.93704 1.93558 1.93137 1.93137 + 1.93092 1.93092 1.92796 1.91612 1.89786 1.89786 1.87615 1.87615 + 0.11971 0.11971 0.10724 0.10724 0.07963 0.07895 0.07559 0.07531 + 0.07531 0.06422 0.06422 0.02809 0.02660 0.02660 0.02619 0.02423 + 0.02283 0.02283 0.01997 0.01810 0.01810 0.01546 0.01302 0.01302 + 0.01252 0.01250 0.01226 0.01145 0.01145 0.01045 0.00949 0.00949 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00860 0.00860 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00764 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00622 + 0.00622 0.00590 0.00590 0.00535 0.00528 0.00528 0.00521 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00390 0.00390 0.00334 + 0.00334 0.00315 0.00306 0.00306 0.00298 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00233 0.00231 0.00231 0.00228 0.00213 0.00213 + 0.00205 0.00205 0.00200 0.00170 0.00156 0.00156 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00102 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00046 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00037 0.00037 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1200.50/ 141.11 seconds. +--executable xdens finished with status 0 in 141.30 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 54.86/ 40.48 seconds. +--executable xanti finished with status 0 in 40.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 914.64/ 30.29 seconds. +--executable xbcktrn finished with status 0 in 30.36 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000000 + C #2 y -2.9639528635 + C #2 z 0.0000000000 + C #3 x -2.6101358130 + C #3 z -1.5069626144 + C #4 z 1.5069626143 + O #5 y 3.5033921243 + O #5 z -0.0000000000 + O #6 x 3.0055751422 + O #6 z 1.7352696174 + O #7 z -1.7352696174 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -1.4819764318 0.0000000000 + C #2 2 0.0000000000 1.4819764318 0.0000000000 + C #3 1 -1.3050679065 0.0000000000 -0.7534813072 + C #3 2 1.3050679065 0.0000000000 -0.7534813072 + C #4 0.0000000000 0.0000000000 1.5069626143 + O #5 1 0.0000000000 1.7516960621 -0.0000000000 + O #5 2 0.0000000000 -1.7516960621 -0.0000000000 + O #6 1 1.5027875711 0.0000000000 0.8676348087 + O #6 2 -1.5027875711 0.0000000000 0.8676348087 + O #7 0.0000000000 0.0000000000 -1.7352696174 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000008 + C #2 y 2.3312428430 + C #2 z -0.0000000082 + C #3 x 1.1497604363 + C #3 z 0.6638145208 + C #4 z -0.6638145064 + O #5 y -122.1889650345 + O #5 z 0.0000000011 + O #6 x -105.1578042987 + O #6 z -60.7128866219 + O #7 z 60.7128866153 + + + FE#1 0.0000000000 0.0000000000 -0.0000000008 + C #2 1 0.0000000000 1.1656214215 -0.0000000041 + C #2 2 0.0000000000 -1.1656214215 -0.0000000041 + C #3 1 0.5748802181 0.0000000000 0.3319072604 + C #3 2 -0.5748802181 0.0000000000 0.3319072604 + C #4 0.0000000000 0.0000000000 -0.6638145064 + O #5 1 0.0000000000 -61.0944825172 0.0000000006 + O #5 2 0.0000000000 61.0944825172 0.0000000006 + O #6 1 -52.5789021493 0.0000000000 -30.3564433109 + O #6 2 52.5789021493 0.0000000000 -30.3564433109 + O #7 0.0000000000 0.0000000000 60.7128866153 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000001 + C #2 y -2.2553624193 + C #2 z 0.0000000003 + C #3 x -1.8972472816 + C #3 z -1.0953762291 + C #4 z 1.0953762289 + O #5 y 1.6189628034 + O #5 z -0.0000000000 + O #6 x 1.4232302239 + O #6 z 0.8217023529 + O #7 z -0.8217023528 + + + FE#1 0.0000000000 0.0000000000 -0.0000000001 + C #2 1 0.0000000000 -1.1276812096 0.0000000002 + C #2 2 0.0000000000 1.1276812096 0.0000000002 + C #3 1 -0.9486236408 0.0000000000 -0.5476881146 + C #3 2 0.9486236408 0.0000000000 -0.5476881146 + C #4 0.0000000000 0.0000000000 1.0953762289 + O #5 1 0.0000000000 0.8094814017 -0.0000000000 + O #5 2 0.0000000000 -0.8094814017 -0.0000000000 + O #6 1 0.7116151120 0.0000000000 0.4108511765 + O #6 2 -0.7116151120 0.0000000000 0.4108511765 + O #7 0.0000000000 0.0000000000 -0.8217023528 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.98 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000009 + C #2 y -15.7441065263 + C #2 z 0.0000000078 + C #3 x -12.7767627313 + C #3 z -7.3766674252 + C #4 z 7.3766674112 + O #5 y 71.8637755817 + O #5 z -0.0000000011 + O #6 x 61.9854009388 + O #6 z 35.7872879205 + O #7 z -35.7872879141 + + + FE#1 0.0000000000 0.0000000000 0.0000000009 + C #2 1 0.0000000000 -7.8720532631 0.0000000039 + C #2 2 0.0000000000 7.8720532631 0.0000000039 + C #3 1 -6.3883813657 0.0000000000 -3.6883337126 + C #3 2 6.3883813657 0.0000000000 -3.6883337126 + C #4 0.0000000000 0.0000000000 7.3766674112 + O #5 1 0.0000000000 35.9318877909 -0.0000000005 + O #5 2 0.0000000000 -35.9318877909 -0.0000000005 + O #6 1 30.9927004694 0.0000000000 17.8936439602 + O #6 2 -30.9927004694 0.0000000000 17.8936439602 + O #7 0.0000000000 0.0000000000 -35.7872879141 + + + Evaluation of 2e integral derivatives required 4176.82 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y -0.0019770844 + C #2 z 0.0000000000 + C #3 x -0.0015529201 + C #3 z -0.0008965789 + C #4 z 0.0008965789 + O #5 y -0.0018757818 + O #5 z -0.0000000000 + O #6 x -0.0011236357 + O #6 z -0.0006487314 + O #7 z 0.0006487314 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -0.0009885422 0.0000000000 + C #2 2 0.0000000000 0.0009885422 0.0000000000 + C #3 1 -0.0007764601 0.0000000000 -0.0004482894 + C #3 2 0.0007764601 0.0000000000 -0.0004482894 + C #4 0.0000000000 0.0000000000 0.0008965789 + O #5 1 0.0000000000 -0.0009378909 -0.0000000000 + O #5 2 0.0000000000 0.0009378909 -0.0000000000 + O #6 1 -0.0005618178 0.0000000000 -0.0003243657 + O #6 2 0.0005618178 0.0000000000 -0.0003243657 + O #7 0.0000000000 0.0000000000 0.0006487314 + + + Molecular gradient norm 0.368E-02 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4180.78/ 209.62 seconds. +--executable xvdint finished with status 0 in 209.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 4. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000000017 + 0.000000000000000 -0.000988542207962 0.000000000000164 + 0.000000000000000 0.000988542207962 0.000000000000164 + -0.000776460063524 0.000000000000000 -0.000448289426696 + 0.000776460063524 0.000000000000000 -0.000448289426696 + 0.000000000000000 0.000000000000000 0.000896578852831 + 0.000000000000000 -0.000937890919258 -0.000000000000035 + 0.000000000000000 0.000937890919258 -0.000000000000035 + -0.000561817838713 0.000000000000000 -0.000324365680569 + 0.000561817838713 0.000000000000000 -0.000324365680569 + 0.000000000000000 0.000000000000000 0.000648731361272 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.451401648335509 0.000988542207962 + [rFeCE] 3.453700806384871 0.000896578853200 + [a90 ] 1.570796326794897 0.000000000000075 + [rFeCE] 3.453700806384871 0.000896578853200 + [a120 ] 2.094395102393195 -0.000000000000313 + [dn90 ] -1.570796326794897 0.000000000000331 + [rFeCE] 3.453700806384871 0.000896578853200 + [a120 ] 2.094395102393195 -0.000000000000313 + [d90 ] 1.570796326794897 0.000000000000044 + [rFeCA] 3.451401648335509 0.000988542207962 + [a90 ] 1.570796326794897 0.000000000000075 + [dn90 ] -1.570796326794897 0.000000000000331 + [rFeOA] 5.638520797682123 0.000937890919258 + [a90 ] 1.570796326794897 0.000000000000075 + [d90 ] 1.570796326794897 0.000000000000044 + [rFeOA] 5.638520797682123 0.000937890919258 + [a90 ] 1.570796326794897 0.000000000000075 + [dn90 ] -1.570796326794897 0.000000000000331 + [rFeOE] 5.646122498771936 0.000648731361030 + [a90 ] 1.570796326794897 0.000000000000075 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.646122498771936 0.000648731361030 + [a90 ] 1.570796326794897 0.000000000000075 + [d0 ] -0.000000000000000 -0.000000000000000 + [rFeOE] 5.646122498771936 0.000648731361030 + [a90 ] 1.570796326794897 0.000000000000075 + [d0 ] 0.000000000000000 -0.000000000000000 + 3 -1 0 **** + Hessian from cycle 3 read. + BFGS update using last two gradients and previous step. + Optimization cycle 4. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.206688 0.339717 -0.558881 -0.669801 + rFeCE 0.339717 1.582539 -0.679615 -0.888956 + rFeOA -0.558881 -0.679615 1.008178 0.129787 + rFeOE -0.669801 -0.888956 0.129787 1.339097 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.454375 0.462734 0.624860 0.434708 + rFeCE 0.463483 -0.476366 -0.416025 0.620631 + rFeOA 0.553895 0.522473 -0.532555 -0.369605 + rFeOE 0.521467 -0.534766 0.390972 -0.537809 + The eigenvalues of the Hessian matrix: + 0.10322 1.00000 1.03774 2.99554 + Gradients along Hessian eigenvectors: + 0.00268 -0.00000 -0.00004 0.00048 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.01678. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0009885422 -0.0044239552 1.8264030890 1.8219791338 + rFeCE 0.0008965789 -0.0037056492 1.8276197510 1.8239141018 + rFeOA 0.0009378909 -0.0053577959 2.9837766947 2.9784188987 + rFeOE 0.0006487314 -0.0040991110 2.9877993416 2.9837002306 +-------------------------------------------------------------------------- + Minimum force: 0.000648731 / RMS force: 0.000877719 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264673128 0.0264673128 0.0308215940 + Rotational constants (in MHz): + 793.4701873170 793.4701873170 924.0082715607 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.44304158 -0.00000000 + C 6 -2.98492815 0.00000000 -1.72334907 + C 6 -0.00000000 -0.00000000 3.44669814 + C 6 2.98492815 -0.00000000 -1.72334907 + C 6 -0.00000000 3.44304158 0.00000000 + O 8 0.00000000 -5.62839603 -0.00000000 + O 8 -0.00000000 5.62839603 0.00000000 + O 8 -4.88297711 0.00000000 -2.81918815 + O 8 -0.00000000 -0.00000000 5.63837630 + O 8 4.88297711 -0.00000000 -2.81918815 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82198 0.00000 + C [ 3] 1.82391 2.57804 0.00000 + C [ 4] 1.82391 2.57804 3.15911 0.00000 + C [ 5] 1.82391 2.57804 3.15911 3.15911 0.00000 + C [ 6] 1.82198 3.64396 2.57804 2.57804 2.57804 + O [ 7] 2.97842 1.15644 3.49251 3.49251 3.49251 + O [ 8] 2.97842 4.80040 3.49251 3.49251 3.49251 + O [ 9] 2.98370 3.49601 1.15979 4.20371 4.20371 + O [10] 2.98370 3.49601 4.20371 1.15979 4.20371 + O [11] 2.98370 3.49601 4.20371 4.20371 1.15979 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.80040 0.00000 + O [ 8] 1.15644 5.95684 0.00000 + O [ 9] 3.49601 4.21586 4.21586 0.00000 + O [10] 3.49601 4.21586 4.21586 5.16792 0.00000 + O [11] 3.49601 4.21586 4.21586 5.16792 5.16792 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264673128 0.0308215940 0.0264673128 + Rotational constants (in MHz): + 793.4701873170 924.0082715607 793.4701873170 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.49/ 0.06 seconds. +--executable xjoda finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 795.8815994662 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.46/ 0.14 SECONDS. + @TWOEL-I, 24250310 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 83730530 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 43040839 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 58854746 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209876425. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1252.98/ 58.94 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1254.24/ 59.16 seconds. +--executable xvmol finished with status 0 in 59.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.003527573330530 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.011142751184025 0.2113467816D-01 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.011905640835948 0.4044099184D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.011985448280711 0.9279975181D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.011994160812947 0.6768816499D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.011995279277244 0.2248206547D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.011995440518831 0.9321117987D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.011995465910104 0.1283438994D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.011995474229252 0.9490376404D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.011995476632592 0.6755965916D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.011995477169648 0.3063159881D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.011995477217852 0.2221098657D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.011995477220580 0.6690199118D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.011995477251048 0.2993804419D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.011995477257869 0.6237946821D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.011995477238315 0.6939523622D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.011995477224218 0.1423378495D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.011995477220125 0.4341882098D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.011995477267419 0.3018217898D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.011995477233768 0.4744520954D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.011995477240134 0.5098000955D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.011995477236496 0.3728851006D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.011995477250139 0.1661635673D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.011995477253777 0.1703482155D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.011995477262417 0.1713046238D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999886 + E(SCF)= -1826.011995477270148 0.6251980267D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3769776620 -7112.4291510949 A1' A1 (1) + 2 2 -31.9540299555 -869.5133602953 A1' A1 (1) + 3 182 -27.4397312655 -746.6730478594 A2'' B2 (3) + 4 112 -27.4289954440 -746.3809113048 E' B1 (2) + 5 3 -27.4289954440 -746.3809113048 E' A1 (1) + 6 183 -20.6955550659 -563.1546835736 E B2 (3) + 7 4 -20.6955543644 -563.1546644861 E A1 (1) + 8 5 -20.6720815896 -562.5159378102 A1 (1) + 9 6 -20.6720813751 -562.5159319745 A1 (1) + 10 113 -20.6720813751 -562.5159319745 B1 (2) + 11 184 -11.4188618964 -310.7230290536 E B2 (3) + 12 7 -11.4188596003 -310.7229665748 E A1 (1) + 13 8 -11.4039217036 -310.3164857391 A1 (1) + 14 9 -11.4039170937 -310.3163602998 A1 (1) + 15 114 -11.4039170937 -310.3163602998 B1 (2) + 16 10 -4.1379387445 -112.5990376611 A1' A1 (1) + 17 185 -2.7268528864 -74.2014393685 A2'' B2 (3) + 18 115 -2.7140166304 -73.8521470841 E' B1 (2) + 19 11 -2.7140166304 -73.8521470841 E' A1 (1) + 20 12 -1.5300397190 -41.6344974098 A1' A1 (1) + 21 186 -1.5299446267 -41.6319098184 A2'' B2 (3) + 22 13 -1.5071835557 -41.0125495884 A1' A1 (1) + 23 14 -1.5069740813 -41.0068494998 E' A1 (1) + 24 116 -1.5069740813 -41.0068494998 E' B1 (2) + 25 15 -0.8703968759 -23.6847031004 A1' A1 (1) + 26 187 -0.8312935789 -22.6206482942 A2'' B2 (3) + 27 16 -0.8119106499 -22.0932119804 E' A1 (1) + 28 117 -0.8119106499 -22.0932119804 E' B1 (2) + 29 17 -0.8111182563 -22.0716498558 A1' A1 (1) + 30 18 -0.7329047425 -19.9433519447 A1' A1 (1) + 31 188 -0.6720616064 -18.2877260408 E'' B2 (3) + 32 252 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0.0301241405 0.8197195359 E' A1 (1) + 52 123 0.0301241405 0.8197195359 E' B1 (2) + 53 194 0.0798247238 2.1721411652 B2 (3) + 54 255 0.0798247238 2.1721411652 A2 (4) + 55 26 0.0798300899 2.1722871827 A1 (1) + 56 124 0.0798300900 2.1722871850 B1 (2) + 57 27 0.0817228815 2.2237926606 A1' A1 (1) + 58 28 0.0910344297 2.4771727682 A1' A1 (1) + 59 195 0.0993424987 2.7032468193 E'' B2 (3) + 60 256 0.0993424987 2.7032468194 E'' A2 (4) + 61 196 0.1003283275 2.7300725843 A2'' B2 (3) + 62 29 0.1085868360 2.9547980259 E' A1 (1) + 63 125 0.1085868360 2.9547980265 E' B1 (2) + 64 30 0.1223649603 3.3297198499 E' A1 (1) + 65 126 0.1223649603 3.3297198500 E' B1 (2) + 66 127 0.1278385854 3.4786647602 A2' B1 (2) + 67 197 0.1292048373 3.5158423657 A2'' B2 (3) + 68 198 0.1294635935 3.5228834786 A2'' B2 (3) + 69 31 0.1355172634 3.6876122110 E' A1 (1) + 70 128 0.1355172634 3.6876122118 E' B1 (2) + 71 32 0.1363076413 3.7091194872 A1' A1 (1) + 72 33 0.1434592956 3.9037258961 E' A1 (1) + 73 129 0.1434592957 3.9037258963 E' B1 (2) + 74 257 0.1438542784 3.9144739227 E'' A2 (4) + 75 199 0.1438542784 3.9144739228 E'' B2 (3) + 76 130 0.1509645614 4.1079545611 A2' B1 (2) + 77 34 0.1749655581 4.7610548836 A1' A1 (1) + 78 131 0.1794878494 4.8841126857 E' B1 (2) + 79 35 0.1794878495 4.8841126885 E' A1 (1) + 80 200 0.1828906188 4.9767067494 E'' B2 (3) + 81 258 0.1828906188 4.9767067498 E'' A2 (4) + 82 201 0.2042755735 5.5586209497 E'' B2 (3) + 83 259 0.2042755735 5.5586209501 E'' A2 (4) + 84 202 0.2069853059 5.6323565164 A2'' B2 (3) + 85 36 0.2209096696 6.0112577155 A1' A1 (1) + 86 37 0.2328116993 6.3351284093 E' A1 (1) + 87 132 0.2328116994 6.3351284128 E' B1 (2) + 88 38 0.2484212024 6.7598845844 A1' A1 (1) + 89 39 0.2535413564 6.8992110579 E' A1 (1) + 90 133 0.2535413567 6.8992110648 E' B1 (2) + 91 203 0.2747353608 7.4759292357 A2'' B2 (3) + 92 40 0.2977278172 8.1015857821 A1' A1 (1) + 93 41 0.3159012224 8.5961092782 E' A1 (1) + 94 134 0.3159012224 8.5961092806 E' B1 (2) + 95 204 0.3179167287 8.6509539932 A2'' B2 (3) + 96 42 0.3397093082 9.2439602309 E' A1 (1) + 97 135 0.3397093083 9.2439602319 E' B1 (2) + 98 43 0.3451937192 9.3931986405 A1' A1 (1) + 99 205 0.3466686919 9.4333346884 E'' B2 (3) + 100 260 0.3466686919 9.4333346885 E'' A2 (4) + 101 44 0.3515439840 9.5659981293 A1' A1 (1) + 102 206 0.3537214401 9.6252497227 A2'' B2 (3) + 103 136 0.3559538478 9.6859966245 A2' B1 (2) + 104 207 0.3681562040 10.0180396188 E'' B2 (3) + 105 261 0.3681562040 10.0180396191 E'' A2 (4) + 106 137 0.3843441539 10.4585361290 E' B1 (2) + 107 45 0.3843441540 10.4585361326 E' A1 (1) + 108 46 0.4176407648 11.3645829746 A1' A1 (1) + 109 208 0.4192283200 11.4077825489 E'' B2 (3) + 110 262 0.4192283201 11.4077825499 E'' A2 (4) + 111 47 0.4611112836 12.5474759283 E' A1 (1) + 112 138 0.4611112837 12.5474759312 E' B1 (2) + 113 48 0.4860955741 13.2273330369 A1' A1 (1) + 114 263 0.4922874451 13.3958224111 A1'' A2 (4) + 115 49 0.5002522443 13.6125556174 E' A1 (1) + 116 139 0.5002522448 13.6125556288 E' B1 (2) + 117 209 0.5072674798 13.8034498802 A2'' B2 (3) + 118 210 0.5112501212 13.9118230625 E'' B2 (3) + 119 264 0.5112501213 13.9118230630 E'' A2 (4) + 120 50 0.5115620181 13.9203102062 A1' A1 (1) + 121 140 0.5569362705 15.1550063869 E' B1 (2) + 122 51 0.5569362706 15.1550063874 E' A1 (1) + 123 52 0.5812782713 15.8173859017 E' A1 (1) + 124 141 0.5812782713 15.8173859021 E' B1 (2) + 125 211 0.5908943134 16.0790517120 A2'' B2 (3) + 126 212 0.6080486894 16.5458460121 E'' B2 (3) + 127 265 0.6080486894 16.5458460121 E'' A2 (4) + 128 142 0.6113443969 16.6355267735 E' B1 (2) + 129 53 0.6113443970 16.6355267754 E' A1 (1) + 130 54 0.6218883891 16.9224433871 A1' A1 (1) + 131 213 0.6762141924 18.4007236505 A2'' B2 (3) + 132 143 0.6763434704 18.4042414841 A2' B1 (2) + 133 55 0.6764005710 18.4057952682 A1' A1 (1) + 134 56 0.6925958861 18.8464921974 E' A1 (1) + 135 144 0.6925958862 18.8464922000 E' B1 (2) + 136 214 0.7262521316 19.7623251983 E'' B2 (3) + 137 266 0.7262521316 19.7623251985 E'' A2 (4) + 138 57 0.7408542884 20.1596700851 A1' A1 (1) + 139 58 0.7715535359 20.9950390782 E' A1 (1) + 140 145 0.7715535359 20.9950390802 E' B1 (2) + 141 215 0.7855033365 21.3746324518 A2'' B2 (3) + 142 216 0.7935852998 21.5945538528 E'' B2 (3) + 143 267 0.7935852998 21.5945538530 E'' A2 (4) + 144 146 0.8526372883 23.2014401522 E' B1 (2) + 145 59 0.8526372884 23.2014401556 E' A1 (1) + 146 60 0.8685804539 23.6352757453 A1' A1 (1) + 147 217 0.8879329703 24.1618844878 A2'' B2 (3) + 148 61 0.9168323547 24.9482767178 A1' A1 (1) + 149 62 0.9407086434 25.5979835624 E' A1 (1) + 150 147 0.9407086434 25.5979835631 E' B1 (2) + 151 63 0.9486781889 25.8148459226 A1' A1 (1) + 152 218 0.9559280396 26.0121243872 E'' B2 (3) + 153 268 0.9559280396 26.0121243875 E'' A2 (4) + 154 148 1.0233279113 27.8461681391 E' B1 (2) + 155 64 1.0233279113 27.8461681393 E' A1 (1) + 156 149 1.0318158801 28.0771375103 A2' B1 (2) + 157 150 1.0794267810 29.3726959893 E' B1 (2) + 158 65 1.0794267814 29.3726959996 E' A1 (1) + 159 66 1.0978789754 29.8748057270 A1' A1 (1) + 160 219 1.1034271392 30.0257789395 A2'' B2 (3) + 161 220 1.1137009295 30.3053429854 E'' B2 (3) + 162 269 1.1137009295 30.3053429855 E'' A2 (4) + 163 270 1.1265542697 30.6551001546 A1'' A2 (4) + 164 221 1.1503367121 31.3022533132 A2'' B2 (3) + 165 67 1.1575045643 31.4973004862 A1' A1 (1) + 166 68 1.1635358155 31.6614191746 E' A1 (1) + 167 151 1.1635358155 31.6614191754 E' B1 (2) + 168 152 1.1852414100 32.2520584293 E' B1 (2) + 169 69 1.1852414101 32.2520584323 E' A1 (1) + 170 153 1.1917207551 32.4283703715 A2' B1 (2) + 171 222 1.2022953501 32.7161197305 E'' B2 (3) + 172 271 1.2022953501 32.7161197305 E'' A2 (4) + 173 223 1.2538346724 34.1185759910 E'' B2 (3) + 174 272 1.2538346724 34.1185759912 E'' A2 (4) + 175 224 1.2802715347 34.8379595863 E'' B2 (3) + 176 273 1.2802715347 34.8379595863 E'' A2 (4) + 177 70 1.2976183676 35.3099909065 E' A1 (1) + 178 154 1.2976183676 35.3099909078 E' B1 (2) + 179 225 1.3203956652 35.9297926851 A2'' B2 (3) + 180 226 1.3523086167 36.7981882429 E'' B2 (3) + 181 274 1.3523086167 36.7981882430 E'' A2 (4) + 182 71 1.3558150436 36.8936029706 A1' A1 (1) + 183 227 1.3668554012 37.1940263754 A2'' B2 (3) + 184 155 1.3915140672 37.8650227896 E' B1 (2) + 185 72 1.3915140672 37.8650227896 E' A1 (1) + 186 73 1.4184876332 38.5990108361 A1' A1 (1) + 187 228 1.4347737454 39.0421784781 A2'' B2 (3) + 188 156 1.4379028162 39.1273248238 E' B1 (2) + 189 74 1.4379028162 39.1273248241 E' A1 (1) + 190 157 1.4649458606 39.8632034719 E' B1 (2) + 191 75 1.4649458607 39.8632034752 E' A1 (1) + 192 229 1.4909461050 40.5707060914 E'' B2 (3) + 193 275 1.4909461050 40.5707060919 E'' A2 (4) + 194 76 1.5052782472 40.9607035089 A1' A1 (1) + 195 158 1.5515301803 42.2192825933 E' B1 (2) + 196 77 1.5515301803 42.2192825941 E' A1 (1) + 197 159 1.5663628886 42.6229011064 A2' B1 (2) + 198 78 1.5946516393 43.3926771468 A1' A1 (1) + 199 160 1.6347159430 44.4828822758 E' B1 (2) + 200 79 1.6347159431 44.4828822774 E' A1 (1) + 201 276 1.6448206975 44.7578466248 A1'' A2 (4) + 202 230 1.6771580354 45.6377903249 E'' B2 (3) + 203 277 1.6771580354 45.6377903250 E'' A2 (4) + 204 80 1.6969419859 46.1761389850 A1' A1 (1) + 205 81 1.7009328338 46.2847354773 E' A1 (1) + 206 161 1.7009328338 46.2847354779 E' B1 (2) + 207 231 1.7283505584 47.0308096953 E'' B2 (3) + 208 278 1.7283505584 47.0308096954 E'' A2 (4) + 209 232 1.7384552592 47.3057725822 A2'' B2 (3) + 210 162 1.7488228897 47.5878901512 E' B1 (2) + 211 82 1.7488228899 47.5878901555 E' A1 (1) + 212 279 1.7644087178 48.0120020938 E'' A2 (4) + 213 233 1.7644087178 48.0120020939 E'' B2 (3) + 214 280 1.8464466965 50.2443689855 E'' A2 (4) + 215 234 1.8464466965 50.2443689855 E'' B2 (3) + 216 163 1.8764809764 51.0616432916 A2' B1 (2) + 217 83 1.8774636638 51.0883835751 A1' A1 (1) + 218 164 1.8813023645 51.1928399327 E' B1 (2) + 219 84 1.8813023647 51.1928399361 E' A1 (1) + 220 235 1.9183111705 52.1999007399 A2'' B2 (3) + 221 165 1.9662306463 53.5038559681 E' B1 (2) + 222 85 1.9662306465 53.5038559757 E' A1 (1) + 223 166 2.0059893844 54.5857462344 E' B1 (2) + 224 86 2.0059893844 54.5857462353 E' A1 (1) + 225 236 2.0448547081 55.6433254583 E'' B2 (3) + 226 281 2.0448547081 55.6433254584 E'' A2 (4) + 227 237 2.0996539219 57.1344878753 A2'' B2 (3) + 228 87 2.1635002676 58.8718352689 A1' A1 (1) + 229 282 2.1891975987 59.5710951962 E'' A2 (4) + 230 238 2.1891975987 59.5710951963 E'' B2 (3) + 231 88 2.2675679362 61.7036604976 A1' A1 (1) + 232 167 2.3309910714 63.4294917468 E' B1 (2) + 233 89 2.3309910743 63.4294918244 E' A1 (1) + 234 239 2.3341329090 63.5149854933 A2'' B2 (3) + 235 168 2.3880984625 64.9834628612 E' B1 (2) + 236 90 2.3880984628 64.9834628670 E' A1 (1) + 237 91 2.4788801637 67.4537585364 A1' A1 (1) + 238 169 2.5610978746 69.6910161895 E' B1 (2) + 239 92 2.5610978755 69.6910162150 E' A1 (1) + 240 170 2.6424366026 71.9043555046 A2' B1 (2) + 241 240 2.7545080132 74.9539736258 A2'' B2 (3) + 242 171 2.7671318095 75.2974845861 E' B1 (2) + 243 93 2.7671318104 75.2974846111 E' A1 (1) + 244 241 2.8067345694 76.3751304704 E'' B2 (3) + 245 283 2.8067345694 76.3751304704 E'' A2 (4) + 246 94 2.9404180487 80.0128428784 A1' A1 (1) + 247 242 2.9553652168 80.4195760026 A2'' B2 (3) + 248 95 3.0997546525 84.3486122943 A1' A1 (1) + 249 96 3.1307215081 85.1912632745 E' A1 (1) + 250 172 3.1307215081 85.1912632761 E' B1 (2) + 251 97 3.1789505694 86.5036427532 A1' A1 (1) + 252 98 3.2605009388 88.7227411218 A1' A1 (1) + 253 243 3.2999991105 89.7975410144 A2'' B2 (3) + 254 284 3.5937389138 97.7906074231 A1'' A2 (4) + 255 173 3.6146203997 98.3588215430 E' B1 (2) + 256 99 3.6146203998 98.3588215431 E' A1 (1) + 257 244 3.6209490579 98.5310330860 E'' B2 (3) + 258 285 3.6209490579 98.5310330861 E'' A2 (4) + 259 286 3.6669944211 99.7839911196 E'' A2 (4) + 260 245 3.6669944211 99.7839911196 E'' B2 (3) + 261 174 3.6700877625 99.8681652172 E' B1 (2) + 262 100 3.6700877625 99.8681652178 E' A1 (1) + 263 175 3.6950493292 100.5474039798 E' B1 (2) + 264 101 3.6950493293 100.5474039805 E' A1 (1) + 265 102 3.7226837134 101.2993738019 A1' A1 (1) + 266 246 3.7309424484 101.5241054080 E'' B2 (3) + 267 287 3.7309424484 101.5241054080 E'' A2 (4) + 268 176 3.7773052673 102.7857018477 E' B1 (2) + 269 103 3.7773052673 102.7857018481 E' A1 (1) + 270 247 3.7783326535 102.8136584468 A2'' B2 (3) + 271 248 3.8076752572 103.6121112861 E'' B2 (3) + 272 288 3.8076752572 103.6121112861 E'' A2 (4) + 273 177 3.8433431955 104.5826852317 A2' B1 (2) + 274 178 3.8616534972 105.0809338695 E' B1 (2) + 275 104 3.8616534972 105.0809338698 E' A1 (1) + 276 105 3.9092037115 106.3748409811 A1' A1 (1) + 277 106 4.1525624819 112.9969697874 A1' A1 (1) + 278 249 4.1592203325 113.1781391132 A2'' B2 (3) + 279 179 4.1938104728 114.1193846822 E' B1 (2) + 280 107 4.1938104728 114.1193846835 E' A1 (1) + 281 108 4.2857772558 116.6219280749 A1' A1 (1) + 282 250 4.3093039585 117.2621222021 E'' B2 (3) + 283 289 4.3093039585 117.2621222021 E'' A2 (4) + 284 109 4.6583324453 126.7596701744 A1' A1 (1) + 285 180 4.6672297383 127.0017778261 A2' B1 (2) + 286 181 4.7553467418 129.3995633909 E' B1 (2) + 287 110 4.7553467419 129.3995633927 E' A1 (1) + 288 111 4.9253617687 134.0259074706 A1' A1 (1) + 289 251 4.9756346761 135.3939028287 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 110.02/ 29.06 seconds. +--executable xvscf finished with status 0 in 29.08 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250310 AO integrals were read. + 17919378 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43040839 AO integrals were read. + 34238246 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83730530 AO integrals were read. + 66570036 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58854746 AO integrals were read. + 49657811 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5300397 1 136 0.5812783 2 + 2 -1.5071836 1 137 0.6113444 2 + 3 -1.5069741 1 138 0.6763435 2 + 4 -0.8703969 1 139 0.6925959 2 + 5 -0.8119106 1 140 0.7715535 2 + 6 -0.8111183 1 141 0.8526373 2 + 7 -0.7329047 1 142 0.9407086 2 + 8 -0.6688047 1 143 1.0233279 2 + 9 -0.6468110 1 144 1.0318159 2 + 10 -0.6261332 1 145 1.0794268 2 + 11 -0.6101806 1 146 1.1635358 2 + 12 -0.3519855 1 147 1.1852414 2 + 13 -1.5069741 2 148 1.1917208 2 + 14 -0.8119106 2 149 1.2976184 2 + 15 -0.6688047 2 150 1.3915141 2 + 16 -0.6468110 2 151 1.4379028 2 + 17 -0.6354157 2 152 1.4649459 2 + 18 -0.6261332 2 153 1.5515302 2 + 19 -0.3519855 2 154 1.5663629 2 + 20 -1.5299446 3 155 1.6347159 2 + 21 -0.8312936 3 156 1.7009328 2 + 22 -0.6720616 3 157 1.7488229 2 + 23 -0.6704974 3 158 1.8764810 2 + 24 -0.6287222 3 159 1.8813024 2 + 25 -0.6040712 3 160 1.9662306 2 + 26 -0.4863856 3 161 2.0059894 2 + 27 -0.6720616 4 162 2.3309911 2 + 28 -0.6287222 4 163 2.3880985 2 + 29 -0.4863856 4 164 2.5610979 2 + 30 0.0215965 1 165 2.6424366 2 + 31 0.0301241 1 166 2.7671318 2 + 32 0.0798301 1 167 3.1307215 2 + 33 0.0817229 1 168 3.6146204 2 + 34 0.0910344 1 169 3.6700878 2 + 35 0.1085868 1 170 3.6950493 2 + 36 0.1223650 1 171 3.7773053 2 + 37 0.1355173 1 172 3.8433432 2 + 38 0.1363076 1 173 3.8616535 2 + 39 0.1434593 1 174 4.1938105 2 + 40 0.1749656 1 175 4.6672297 2 + 41 0.1794878 1 176 4.7553467 2 + 42 0.2209097 1 177 0.0288202 3 + 43 0.2328117 1 178 0.0798247 3 + 44 0.2484212 1 179 0.0993425 3 + 45 0.2535414 1 180 0.1003283 3 + 46 0.2977278 1 181 0.1292048 3 + 47 0.3159012 1 182 0.1294636 3 + 48 0.3397093 1 183 0.1438543 3 + 49 0.3451937 1 184 0.1828906 3 + 50 0.3515440 1 185 0.2042756 3 + 51 0.3843442 1 186 0.2069853 3 + 52 0.4176408 1 187 0.2747354 3 + 53 0.4611113 1 188 0.3179167 3 + 54 0.4860956 1 189 0.3466687 3 + 55 0.5002522 1 190 0.3537214 3 + 56 0.5115620 1 191 0.3681562 3 + 57 0.5569363 1 192 0.4192283 3 + 58 0.5812783 1 193 0.5072675 3 + 59 0.6113444 1 194 0.5112501 3 + 60 0.6218884 1 195 0.5908943 3 + 61 0.6764006 1 196 0.6080487 3 + 62 0.6925959 1 197 0.6762142 3 + 63 0.7408543 1 198 0.7262521 3 + 64 0.7715535 1 199 0.7855033 3 + 65 0.8526373 1 200 0.7935853 3 + 66 0.8685805 1 201 0.8879330 3 + 67 0.9168324 1 202 0.9559280 3 + 68 0.9407086 1 203 1.1034271 3 + 69 0.9486782 1 204 1.1137009 3 + 70 1.0233279 1 205 1.1503367 3 + 71 1.0794268 1 206 1.2022954 3 + 72 1.0978790 1 207 1.2538347 3 + 73 1.1575046 1 208 1.2802715 3 + 74 1.1635358 1 209 1.3203957 3 + 75 1.1852414 1 210 1.3523086 3 + 76 1.2976184 1 211 1.3668554 3 + 77 1.3558150 1 212 1.4347737 3 + 78 1.3915141 1 213 1.4909461 3 + 79 1.4184876 1 214 1.6771580 3 + 80 1.4379028 1 215 1.7283506 3 + 81 1.4649459 1 216 1.7384553 3 + 82 1.5052782 1 217 1.7644087 3 + 83 1.5515302 1 218 1.8464467 3 + 84 1.5946516 1 219 1.9183112 3 + 85 1.6347159 1 220 2.0448547 3 + 86 1.6969420 1 221 2.0996539 3 + 87 1.7009328 1 222 2.1891976 3 + 88 1.7488229 1 223 2.3341329 3 + 89 1.8774637 1 224 2.7545080 3 + 90 1.8813024 1 225 2.8067346 3 + 91 1.9662306 1 226 2.9553652 3 + 92 2.0059894 1 227 3.2999991 3 + 93 2.1635003 1 228 3.6209491 3 + 94 2.2675679 1 229 3.6669944 3 + 95 2.3309911 1 230 3.7309424 3 + 96 2.3880985 1 231 3.7783327 3 + 97 2.4788802 1 232 3.8076753 3 + 98 2.5610979 1 233 4.1592203 3 + 99 2.7671318 1 234 4.3093040 3 + 100 2.9404180 1 235 4.9756347 3 + 101 3.0997547 1 236 0.0798247 4 + 102 3.1307215 1 237 0.0993425 4 + 103 3.1789506 1 238 0.1438543 4 + 104 3.2605009 1 239 0.1828906 4 + 105 3.6146204 1 240 0.2042756 4 + 106 3.6700878 1 241 0.3466687 4 + 107 3.6950493 1 242 0.3681562 4 + 108 3.7226837 1 243 0.4192283 4 + 109 3.7773053 1 244 0.4922874 4 + 110 3.8616535 1 245 0.5112501 4 + 111 3.9092037 1 246 0.6080487 4 + 112 4.1525625 1 247 0.7262521 4 + 113 4.1938105 1 248 0.7935853 4 + 114 4.2857773 1 249 0.9559280 4 + 115 4.6583324 1 250 1.1137009 4 + 116 4.7553467 1 251 1.1265543 4 + 117 4.9253618 1 252 1.2022954 4 + 118 0.0301241 2 253 1.2538347 4 + 119 0.0798301 2 254 1.2802715 4 + 120 0.1085868 2 255 1.3523086 4 + 121 0.1223650 2 256 1.4909461 4 + 122 0.1278386 2 257 1.6448207 4 + 123 0.1355173 2 258 1.6771580 4 + 124 0.1434593 2 259 1.7283506 4 + 125 0.1509646 2 260 1.7644087 4 + 126 0.1794878 2 261 1.8464467 4 + 127 0.2328117 2 262 2.0448547 4 + 128 0.2535414 2 263 2.1891976 4 + 129 0.3159012 2 264 2.8067346 4 + 130 0.3397093 2 265 3.5937389 4 + 131 0.3559538 2 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0.13551726337455303 0.13630764127768669 0.14345929564421964 0.17496555811202480 0.17948784950259034 0.22090966957251704 0.23281169928727524 0.24842120244260751 0.25354135644148690 0.29772781717939351 0.31590122236221929 0.33970930823505668 0.34519371920390368 0.35154398395123554 0.38434415401959765 0.41764076480582846 0.46111128360652787 0.48609557413784527 0.50025224433830562 0.51156201805582469 0.55693627055321226 0.58127827127157128 0.61134439696880949 0.62188838907362420 0.67640057095300599 0.69259588607902711 0.74085428839814338 0.77155353587230913 0.85263728839146580 0.86858045391848826 0.91683235471892810 0.94070864336720661 0.94867818894670086 1.0233279113370848 1.0794267813529002 1.0978789754205502 1.1575045642906749 1.1635358154780819 1.1852414101196511 1.2976183675591613 1.3558150435902752 1.3915140672210047 1.4184876332343104 1.4379028162208340 1.4649458606790624 1.5052782472225279 1.5515301803472392 1.5946516393143089 1.6347159430852269 1.6969419858684396 1.7009328337668803 1.7488228898899820 1.8774636637947713 1.8813023646600158 1.9662306465361779 2.0059893844009320 2.1635002676460777 2.2675679362029681 2.3309910742856035 2.3880984627553188 2.4788801636757021 2.5610978754951321 2.7671318103995013 2.9404180486602964 3.0997546524705504 3.1307215080635160 3.1789505693840252 3.2605009388003152 3.6146203997509905 3.6700877625297781 3.6950493292621989 3.7226837133870521 3.7773052673281047 3.8616534971817473 3.9092037114534151 4.1525624818997429 4.1938104728444170 4.2857772558134704 4.6583324453241248 4.7553467418608051 4.9253617686571287 3.0124140468299008E-002 7.9830089970434434E-002 0.10858683599540073 0.12236496032195714 0.12783858538246506 0.13551726340305201 0.14345929565267695 0.15096456143961293 0.17948784940202178 0.23281169941626786 0.25354135669589439 0.31590122244836916 0.33970930827137813 0.35595384777603767 0.38434415388700682 0.46111128371414295 0.50025224475602592 0.55693627053582884 0.58127827128936238 0.61134439689970699 0.67634347043539778 0.69259588617698764 0.77155353594409826 0.85263728826662577 0.94070864339493732 1.0233279113280853 1.0318158800517672 1.0794267809719911 1.1635358155066866 1.1852414100101960 1.1917207550538129 1.2976183676046324 1.3915140672206241 1.4379028162092360 1.4649458605580288 1.5515301803189099 1.5663628886427476 1.6347159430260711 1.7009328337890686 1.7488228897328157 1.8764809764007462 1.8813023645371934 1.9662306462554655 2.0059893843677328 2.3309910714355491 2.3880984625432542 2.5610978745574386 2.6424366026393460 2.7671318094792077 3.1307215081206063 3.6146203997479889 3.6700877625053501 3.6950493292394482 3.7773052673121974 3.8433431955431780 3.8616534971710017 4.1938104727956214 4.6672297383498416 4.7553467417952149 2.8820245010574490E-002 7.9824723839339209E-002 9.9342498671896637E-002 0.10032832745774836 0.12920483733093091 0.12946359348413825 0.14385427838340756 0.18289061883529578 0.20427557349600081 0.20698530587882971 0.27473536077811322 0.31791672867448256 0.34666869191343141 0.35372144007585155 0.36815620402296889 0.41922832004537236 0.50726747983854015 0.51125012124700153 0.59089431344384780 0.60804868936279755 0.67621419242246250 0.72625213160975399 0.78550333651136051 0.79358529977572179 0.88793297027958895 0.95592803955634731 1.1034271392268309 1.1137009294927154 1.1503367121439609 1.2022953500609601 1.2538346724054006 1.2802715346809752 1.3203956651857545 1.3523086166544005 1.3668554012367489 1.4347737453928966 1.4909461049836055 1.6771580354446203 1.7283505584412069 1.7384552592128664 1.7644087177814962 1.8464466964782635 1.9183111704595692 2.0448547080605244 2.0996539218695105 2.1891975986884513 2.3341329089983280 2.7545080132094140 2.8067345694158674 2.9553652168458480 3.2999991104620601 3.6209490578872501 3.6669944211496683 3.7309424484444720 3.7783326534886026 3.8076752571902275 4.1592203325179309 4.3093039585065824 4.9756346760626080 7.9824723840092468E-002 9.9342498677515351E-002 0.14385427837894427 0.18289061884967292 0.20427557351388140 0.34666869191767646 0.36815620403421734 0.41922832008266014 0.49228744508138889 0.51125012126177960 0.60804868936303413 0.72625213161650626 0.79358529978227721 0.95592803956642702 1.1137009294993712 1.1265542697323336 1.2022953500609714 1.2538346724126830 1.2802715346818367 1.3523086166567497 1.4909461049996360 1.6448206975323709 1.6771580354475613 1.7283505584433649 1.7644087177803591 1.8464466964780522 2.0448547080615320 2.1891975986872185 2.8067345694168622 3.5937389138074991 3.6209490578881853 3.6669944211495045 3.7309424484453046 3.8076752571910522 4.3093039585094477 + @CHECKOUT-I, Total execution time (CPU/WALL): 651.10/ 98.86 seconds. +--executable xvtran finished with status 0 in 98.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893304 + PPPH 51314763 + PPHH 6165942 + PHPH 3213646 + PHHH 773163 + HHHH 24653 + + TOTAL 168385471 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.011995477270 a.u. + E2(AA) = -0.351538730683 a.u. + E2(AB) = -1.556892914644 a.u. + E2(TOT) = -2.259970376009 a.u. + Total MP2 energy = -1828.271965853279 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 123 123]-0.05505 [ 12 12 37 37]-0.05505 [ 29 29 236 236]-0.04753 +[ 26 26 178 178]-0.04753 [ 26 19 178 123] 0.04089 [ 19 26 123 178] 0.04089 +[ 29 12 236 37] 0.04089 [ 12 29 37 236] 0.04089 [ 29 26 236 178]-0.04079 +[ 26 29 178 236]-0.04079 [ 19 12 123 37]-0.03908 [ 12 19 37 123]-0.03908 +[ 29 19 236 123] 0.03787 [ 19 29 123 236] 0.03787 [ 26 12 178 37] 0.03787 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7768170481. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 30.28/ 21.09 seconds. +--executable xintprc finished with status 0 in 21.28 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.259970376009 a.u. + The total correlation energy is -1.775038645142 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10747733E+00. + Largest element of DIIS residual : -0.10747733E+00. + The total correlation energy is -2.224216771874 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11460085E+00. + Largest element of DIIS residual : -0.43020039E-01. + The total correlation energy is -2.024955759647 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.43983305E-01. + Largest element of DIIS residual : -0.17561962E-01. + The total correlation energy is -2.029322275273 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17476764E-01. + Largest element of DIIS residual : -0.97510784E-02. + The total correlation energy is -2.055654895738 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50547672E-02. + Largest element of DIIS residual : -0.45631928E-02. + The total correlation energy is -2.056287619846 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40195408E-02. + Largest element of DIIS residual : -0.26056666E-02. + The total correlation energy is -2.055604312875 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14733741E-02. + Largest element of DIIS residual : -0.78226058E-03. + The total correlation energy is -2.056805524217 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.54559839E-03. + Largest element of DIIS residual : -0.42067855E-03. + The total correlation energy is -2.056516107866 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.38642163E-03. + Largest element of DIIS residual : -0.17639620E-03. + The total correlation energy is -2.056398184170 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23501672E-03. + Largest element of DIIS residual : -0.63760161E-04. + The total correlation energy is -2.056495289402 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.55922846E-04. + Largest element of DIIS residual : 0.45477426E-04. + The total correlation energy is -2.056451987027 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.44303437E-04. + Largest element of DIIS residual : -0.40213755E-04. + The total correlation energy is -2.056464879424 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20450372E-04. + Largest element of DIIS residual : 0.15755523E-04. + The total correlation energy is -2.056474417359 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.19648356E-04. + Largest element of DIIS residual : 0.10480615E-04. + The total correlation energy is -2.056469337081 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.65128240E-05. + Largest element of DIIS residual : 0.57017177E-05. + The total correlation energy is -2.056469036665 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.53293740E-05. + Largest element of DIIS residual : 0.46494540E-05. + The total correlation energy is -2.056470006559 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.31839279E-05. + Largest element of DIIS residual : 0.27330708E-05. + The total correlation energy is -2.056466971316 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10272641E-05. + Largest element of DIIS residual : 0.15074861E-05. + The total correlation energy is -2.056468125225 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11844818E-05. + Largest element of DIIS residual : 0.95235823E-06. + The total correlation energy is -2.056467638723 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10956844E-05. + Largest element of DIIS residual : 0.67772793E-06. + The total correlation energy is -2.056467114916 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46969953E-06. + Largest element of DIIS residual : 0.23868161E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.056467002824 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13221 [ 29 236 ]-0.10371 [ 26 178 ]-0.10371 +[ 26 179 ]-0.06862 [ 29 237 ]-0.06862 [ 11 42 ] 0.06492 +[ 27 236 ]-0.05773 [ 22 178 ]-0.05773 [ 17 122 ] 0.04987 +[ 11 49 ]-0.04841 [ 22 179 ]-0.03903 [ 27 237 ]-0.03903 +[ 8 36 ] 0.03524 [ 15 121 ] 0.03524 [ 11 63 ] 0.03336 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3118618426. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 236 236]-0.04055 [ 26 26 178 178]-0.04055 [ 19 19 123 123]-0.03875 +[ 12 12 37 37]-0.03875 [ 29 11 236 46] 0.03016 [ 11 29 46 236] 0.03016 +[ 26 11 178 46] 0.03016 [ 11 26 46 178] 0.03016 [ 29 26 236 178]-0.02758 +[ 26 29 178 236]-0.02758 [ 17 17 122 122]-0.02725 [ 26 26 179 178]-0.02717 +[ 26 26 178 179]-0.02717 [ 29 29 237 236]-0.02717 [ 29 29 236 237]-0.02717 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7502501536. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.259970376009 -1828.271965853279 DIIS + 1 -1.775038645142 -1827.787034122412 DIIS + 2 -2.224216771874 -1828.236212249144 DIIS + 3 -2.024955759647 -1828.036951236918 DIIS + 4 -2.029322275273 -1828.041317752543 DIIS + 5 -2.055654895738 -1828.067650373008 DIIS + 6 -2.056287619846 -1828.068283097116 DIIS + 7 -2.055604312875 -1828.067599790145 DIIS + 8 -2.056805524217 -1828.068801001487 DIIS + 9 -2.056516107866 -1828.068511585136 DIIS + 10 -2.056398184170 -1828.068393661440 DIIS + 11 -2.056495289402 -1828.068490766672 DIIS + 12 -2.056451987027 -1828.068447464298 DIIS + 13 -2.056464879424 -1828.068460356694 DIIS + 14 -2.056474417359 -1828.068469894629 DIIS + 15 -2.056469337081 -1828.068464814351 DIIS + 16 -2.056469036665 -1828.068464513935 DIIS + 17 -2.056470006559 -1828.068465483830 DIIS + 18 -2.056466971316 -1828.068462448586 DIIS + 19 -2.056468125225 -1828.068463602496 DIIS + 20 -2.056467638723 -1828.068463115993 DIIS + 21 -2.056467002824 -1828.068462480094 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068462480094 + E(CCSD + T(CCSD)) = -1828.239658205256 + E(CCSD(T)) = -1828.201463833613 + @CHECKOUT-I, Total execution time (CPU/WALL): 232680.23/ 7402.60 seconds. +--executable xvcc finished with status 0 in 7402.68 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.63118176E-01. + Largest element of DIIS residual : 0.63118176E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.60181880E-01. + Largest element of DIIS residual : 0.95830672E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.94068086E-02. + Largest element of DIIS residual : 0.24065865E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22199775E-02. + Largest element of DIIS residual : 0.15518482E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12212685E-02. + Largest element of DIIS residual : 0.71455618E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72446995E-03. + Largest element of DIIS residual : 0.54309447E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35297207E-03. + Largest element of DIIS residual : 0.23460417E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18383571E-03. + Largest element of DIIS residual : 0.11999031E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.96231107E-04. + Largest element of DIIS residual : 0.67556868E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40153995E-04. + Largest element of DIIS residual : 0.26436563E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22453312E-04. + Largest element of DIIS residual : 0.13560938E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.81763889E-05. + Largest element of DIIS residual : 0.52756078E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.58528571E-05. + Largest element of DIIS residual : 0.33802207E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.23132500E-05. + Largest element of DIIS residual : -0.21342688E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17582947E-05. + Largest element of DIIS residual : 0.12508034E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.89619739E-06. + Largest element of DIIS residual : 0.65646062E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5521.66/ 252.79 seconds. +--executable xlambda finished with status 0 in 252.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.009 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.011995477270148 0.0000000000D+00 + + + calling reload -8963238907836 -8963238908125 -8963238812388 -8963238728867 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999886 + E(SCF)= -1826.011995477270148 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3769776620 -7112.4291510949 A1' A1 (1) + 2 2 -31.9540299555 -869.5133602953 A1' A1 (1) + 3 182 -27.4397312655 -746.6730478594 A2'' B2 (3) + 4 112 -27.4289954440 -746.3809113048 E' B1 (2) + 5 3 -27.4289954440 -746.3809113048 E' A1 (1) + 6 183 -20.6955550659 -563.1546835736 E B2 (3) + 7 4 -20.6955543644 -563.1546644861 E A1 (1) + 8 5 -20.6720815896 -562.5159378102 A1 (1) + 9 6 -20.6720813751 -562.5159319745 A1 (1) + 10 113 -20.6720813751 -562.5159319745 B1 (2) + 11 184 -11.4188618964 -310.7230290536 E B2 (3) + 12 7 -11.4188596003 -310.7229665748 E A1 (1) + 13 8 -11.4039217036 -310.3164857391 A1 (1) + 14 9 -11.4039170937 -310.3163602998 A1 (1) + 15 114 -11.4039170937 -310.3163602998 B1 (2) + 16 10 -4.1379387445 -112.5990376611 A1' A1 (1) + 17 185 -2.7268528864 -74.2014393685 A2'' B2 (3) + 18 115 -2.7140166304 -73.8521470841 E' B1 (2) + 19 11 -2.7140166304 -73.8521470841 E' A1 (1) + 20 12 -1.5300397190 -41.6344974098 A1' A1 (1) + 21 186 -1.5299446267 -41.6319098184 A2'' B2 (3) + 22 13 -1.5071835557 -41.0125495884 A1' A1 (1) + 23 14 -1.5069740813 -41.0068494998 E' A1 (1) + 24 116 -1.5069740813 -41.0068494998 E' B1 (2) + 25 15 -0.8703968759 -23.6847031004 A1' A1 (1) + 26 187 -0.8312935789 -22.6206482942 A2'' B2 (3) + 27 16 -0.8119106499 -22.0932119804 E' A1 (1) + 28 117 -0.8119106499 -22.0932119804 E' B1 (2) + 29 17 -0.8111182563 -22.0716498558 A1' A1 (1) + 30 18 -0.7329047425 -19.9433519447 A1' A1 (1) + 31 188 -0.6720616064 -18.2877260408 E'' B2 (3) + 32 252 -0.6720616064 -18.2877260408 E'' A2 (4) + 33 189 -0.6704973917 -18.2451615944 A2'' B2 (3) + 34 19 -0.6688047279 -18.1991018706 E' A1 (1) + 35 118 -0.6688047279 -18.1991018706 E' B1 (2) + 36 119 -0.6468109701 -17.6006212936 E' B1 (2) + 37 20 -0.6468109701 -17.6006212936 E' A1 (1) + 38 120 -0.6354157286 -17.2905410085 A2' B1 (2) + 39 190 -0.6287221747 -17.1084001470 E'' B2 (3) + 40 253 -0.6287221747 -17.1084001470 E'' A2 (4) + 41 21 -0.6261331950 -17.0379504297 E' A1 (1) + 42 121 -0.6261331950 -17.0379504297 E' B1 (2) + 43 22 -0.6101806335 -16.6038591601 A1' A1 (1) + 44 191 -0.6040712109 -16.4376133215 A2'' B2 (3) + 45 192 -0.4863856463 -13.2352263010 E'' B2 (3) + 46 254 -0.4863856463 -13.2352263010 E'' A2 (4) + 47 122 -0.3519855330 -9.5780132903 E' B1 (2) + 48 23 -0.3519855330 -9.5780132903 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215965096 0.5876709026 A1' A1 (1) + 50 193 0.0288202450 0.7842387367 A2'' B2 (3) + 51 25 0.0301241405 0.8197195359 E' A1 (1) + 52 123 0.0301241405 0.8197195359 E' B1 (2) + 53 194 0.0798247238 2.1721411652 B2 (3) + 54 255 0.0798247238 2.1721411652 A2 (4) + 55 26 0.0798300899 2.1722871827 A1 (1) + 56 124 0.0798300900 2.1722871850 B1 (2) + 57 27 0.0817228815 2.2237926606 A1' A1 (1) + 58 28 0.0910344297 2.4771727682 A1' A1 (1) + 59 195 0.0993424987 2.7032468193 E'' B2 (3) + 60 256 0.0993424987 2.7032468194 E'' A2 (4) + 61 196 0.1003283275 2.7300725843 A2'' B2 (3) + 62 29 0.1085868360 2.9547980259 E' A1 (1) + 63 125 0.1085868360 2.9547980265 E' B1 (2) + 64 30 0.1223649603 3.3297198499 E' A1 (1) + 65 126 0.1223649603 3.3297198500 E' B1 (2) + 66 127 0.1278385854 3.4786647602 A2' B1 (2) + 67 197 0.1292048373 3.5158423657 A2'' B2 (3) + 68 198 0.1294635935 3.5228834786 A2'' B2 (3) + 69 31 0.1355172634 3.6876122110 E' A1 (1) + 70 128 0.1355172634 3.6876122118 E' B1 (2) + 71 32 0.1363076413 3.7091194872 A1' A1 (1) + 72 33 0.1434592956 3.9037258961 E' A1 (1) + 73 129 0.1434592957 3.9037258963 E' B1 (2) + 74 257 0.1438542784 3.9144739227 E'' A2 (4) + 75 199 0.1438542784 3.9144739228 E'' B2 (3) + 76 130 0.1509645614 4.1079545611 A2' B1 (2) + 77 34 0.1749655581 4.7610548836 A1' A1 (1) + 78 131 0.1794878494 4.8841126857 E' B1 (2) + 79 35 0.1794878495 4.8841126885 E' A1 (1) + 80 200 0.1828906188 4.9767067494 E'' B2 (3) + 81 258 0.1828906188 4.9767067498 E'' A2 (4) + 82 201 0.2042755735 5.5586209497 E'' B2 (3) + 83 259 0.2042755735 5.5586209501 E'' A2 (4) + 84 202 0.2069853059 5.6323565164 A2'' B2 (3) + 85 36 0.2209096696 6.0112577155 A1' A1 (1) + 86 37 0.2328116993 6.3351284093 E' A1 (1) + 87 132 0.2328116994 6.3351284128 E' B1 (2) + 88 38 0.2484212024 6.7598845844 A1' A1 (1) + 89 39 0.2535413564 6.8992110579 E' A1 (1) + 90 133 0.2535413567 6.8992110648 E' B1 (2) + 91 203 0.2747353608 7.4759292357 A2'' B2 (3) + 92 40 0.2977278172 8.1015857821 A1' A1 (1) + 93 41 0.3159012224 8.5961092782 E' A1 (1) + 94 134 0.3159012224 8.5961092806 E' B1 (2) + 95 204 0.3179167287 8.6509539932 A2'' B2 (3) + 96 42 0.3397093082 9.2439602309 E' A1 (1) + 97 135 0.3397093083 9.2439602319 E' B1 (2) + 98 43 0.3451937192 9.3931986405 A1' A1 (1) + 99 205 0.3466686919 9.4333346884 E'' B2 (3) + 100 260 0.3466686919 9.4333346885 E'' A2 (4) + 101 44 0.3515439840 9.5659981293 A1' A1 (1) + 102 206 0.3537214401 9.6252497227 A2'' B2 (3) + 103 136 0.3559538478 9.6859966245 A2' B1 (2) + 104 207 0.3681562040 10.0180396188 E'' B2 (3) + 105 261 0.3681562040 10.0180396191 E'' A2 (4) + 106 137 0.3843441539 10.4585361290 E' B1 (2) + 107 45 0.3843441540 10.4585361326 E' A1 (1) + 108 46 0.4176407648 11.3645829746 A1' A1 (1) + 109 208 0.4192283200 11.4077825489 E'' B2 (3) + 110 262 0.4192283201 11.4077825499 E'' A2 (4) + 111 47 0.4611112836 12.5474759283 E' A1 (1) + 112 138 0.4611112837 12.5474759312 E' B1 (2) + 113 48 0.4860955741 13.2273330369 A1' A1 (1) + 114 263 0.4922874451 13.3958224111 A1'' A2 (4) + 115 49 0.5002522443 13.6125556174 E' A1 (1) + 116 139 0.5002522448 13.6125556288 E' B1 (2) + 117 209 0.5072674798 13.8034498802 A2'' B2 (3) + 118 210 0.5112501212 13.9118230625 E'' B2 (3) + 119 264 0.5112501213 13.9118230630 E'' A2 (4) + 120 50 0.5115620181 13.9203102062 A1' A1 (1) + 121 140 0.5569362705 15.1550063869 E' B1 (2) + 122 51 0.5569362706 15.1550063874 E' A1 (1) + 123 52 0.5812782713 15.8173859017 E' A1 (1) + 124 141 0.5812782713 15.8173859021 E' B1 (2) + 125 211 0.5908943134 16.0790517120 A2'' B2 (3) + 126 212 0.6080486894 16.5458460121 E'' B2 (3) + 127 265 0.6080486894 16.5458460121 E'' A2 (4) + 128 142 0.6113443969 16.6355267735 E' B1 (2) + 129 53 0.6113443970 16.6355267754 E' A1 (1) + 130 54 0.6218883891 16.9224433871 A1' A1 (1) + 131 213 0.6762141924 18.4007236505 A2'' B2 (3) + 132 143 0.6763434704 18.4042414841 A2' B1 (2) + 133 55 0.6764005710 18.4057952682 A1' A1 (1) + 134 56 0.6925958861 18.8464921974 E' A1 (1) + 135 144 0.6925958862 18.8464922000 E' B1 (2) + 136 214 0.7262521316 19.7623251983 E'' B2 (3) + 137 266 0.7262521316 19.7623251985 E'' A2 (4) + 138 57 0.7408542884 20.1596700851 A1' A1 (1) + 139 58 0.7715535359 20.9950390782 E' A1 (1) + 140 145 0.7715535359 20.9950390802 E' B1 (2) + 141 215 0.7855033365 21.3746324518 A2'' B2 (3) + 142 216 0.7935852998 21.5945538528 E'' B2 (3) + 143 267 0.7935852998 21.5945538530 E'' A2 (4) + 144 146 0.8526372883 23.2014401522 E' B1 (2) + 145 59 0.8526372884 23.2014401556 E' A1 (1) + 146 60 0.8685804539 23.6352757453 A1' A1 (1) + 147 217 0.8879329703 24.1618844878 A2'' B2 (3) + 148 61 0.9168323547 24.9482767178 A1' A1 (1) + 149 62 0.9407086434 25.5979835624 E' A1 (1) + 150 147 0.9407086434 25.5979835631 E' B1 (2) + 151 63 0.9486781889 25.8148459226 A1' A1 (1) + 152 218 0.9559280396 26.0121243872 E'' B2 (3) + 153 268 0.9559280396 26.0121243875 E'' A2 (4) + 154 148 1.0233279113 27.8461681391 E' B1 (2) + 155 64 1.0233279113 27.8461681393 E' A1 (1) + 156 149 1.0318158801 28.0771375103 A2' B1 (2) + 157 150 1.0794267810 29.3726959893 E' B1 (2) + 158 65 1.0794267814 29.3726959996 E' A1 (1) + 159 66 1.0978789754 29.8748057270 A1' A1 (1) + 160 219 1.1034271392 30.0257789395 A2'' B2 (3) + 161 220 1.1137009295 30.3053429854 E'' B2 (3) + 162 269 1.1137009295 30.3053429855 E'' A2 (4) + 163 270 1.1265542697 30.6551001546 A1'' A2 (4) + 164 221 1.1503367121 31.3022533132 A2'' B2 (3) + 165 67 1.1575045643 31.4973004862 A1' A1 (1) + 166 68 1.1635358155 31.6614191746 E' A1 (1) + 167 151 1.1635358155 31.6614191754 E' B1 (2) + 168 152 1.1852414100 32.2520584293 E' B1 (2) + 169 69 1.1852414101 32.2520584323 E' A1 (1) + 170 153 1.1917207551 32.4283703715 A2' B1 (2) + 171 222 1.2022953501 32.7161197305 E'' B2 (3) + 172 271 1.2022953501 32.7161197305 E'' A2 (4) + 173 223 1.2538346724 34.1185759910 E'' B2 (3) + 174 272 1.2538346724 34.1185759912 E'' A2 (4) + 175 224 1.2802715347 34.8379595863 E'' B2 (3) + 176 273 1.2802715347 34.8379595863 E'' A2 (4) + 177 70 1.2976183676 35.3099909065 E' A1 (1) + 178 154 1.2976183676 35.3099909078 E' B1 (2) + 179 225 1.3203956652 35.9297926851 A2'' B2 (3) + 180 226 1.3523086167 36.7981882429 E'' B2 (3) + 181 274 1.3523086167 36.7981882430 E'' A2 (4) + 182 71 1.3558150436 36.8936029706 A1' A1 (1) + 183 227 1.3668554012 37.1940263754 A2'' B2 (3) + 184 155 1.3915140672 37.8650227896 E' B1 (2) + 185 72 1.3915140672 37.8650227896 E' A1 (1) + 186 73 1.4184876332 38.5990108361 A1' A1 (1) + 187 228 1.4347737454 39.0421784781 A2'' B2 (3) + 188 156 1.4379028162 39.1273248238 E' B1 (2) + 189 74 1.4379028162 39.1273248241 E' A1 (1) + 190 157 1.4649458606 39.8632034719 E' B1 (2) + 191 75 1.4649458607 39.8632034752 E' A1 (1) + 192 229 1.4909461050 40.5707060914 E'' B2 (3) + 193 275 1.4909461050 40.5707060919 E'' A2 (4) + 194 76 1.5052782472 40.9607035089 A1' A1 (1) + 195 158 1.5515301803 42.2192825933 E' B1 (2) + 196 77 1.5515301803 42.2192825941 E' A1 (1) + 197 159 1.5663628886 42.6229011064 A2' B1 (2) + 198 78 1.5946516393 43.3926771468 A1' A1 (1) + 199 160 1.6347159430 44.4828822758 E' B1 (2) + 200 79 1.6347159431 44.4828822774 E' A1 (1) + 201 276 1.6448206975 44.7578466248 A1'' A2 (4) + 202 230 1.6771580354 45.6377903249 E'' B2 (3) + 203 277 1.6771580354 45.6377903250 E'' A2 (4) + 204 80 1.6969419859 46.1761389850 A1' A1 (1) + 205 81 1.7009328338 46.2847354773 E' A1 (1) + 206 161 1.7009328338 46.2847354779 E' B1 (2) + 207 231 1.7283505584 47.0308096953 E'' B2 (3) + 208 278 1.7283505584 47.0308096954 E'' A2 (4) + 209 232 1.7384552592 47.3057725822 A2'' B2 (3) + 210 162 1.7488228897 47.5878901512 E' B1 (2) + 211 82 1.7488228899 47.5878901555 E' A1 (1) + 212 279 1.7644087178 48.0120020938 E'' A2 (4) + 213 233 1.7644087178 48.0120020939 E'' B2 (3) + 214 280 1.8464466965 50.2443689855 E'' A2 (4) + 215 234 1.8464466965 50.2443689855 E'' B2 (3) + 216 163 1.8764809764 51.0616432916 A2' B1 (2) + 217 83 1.8774636638 51.0883835751 A1' A1 (1) + 218 164 1.8813023645 51.1928399327 E' B1 (2) + 219 84 1.8813023647 51.1928399361 E' A1 (1) + 220 235 1.9183111705 52.1999007399 A2'' B2 (3) + 221 165 1.9662306463 53.5038559681 E' B1 (2) + 222 85 1.9662306465 53.5038559757 E' A1 (1) + 223 166 2.0059893844 54.5857462344 E' B1 (2) + 224 86 2.0059893844 54.5857462353 E' A1 (1) + 225 236 2.0448547081 55.6433254583 E'' B2 (3) + 226 281 2.0448547081 55.6433254584 E'' A2 (4) + 227 237 2.0996539219 57.1344878753 A2'' B2 (3) + 228 87 2.1635002676 58.8718352689 A1' A1 (1) + 229 282 2.1891975987 59.5710951962 E'' A2 (4) + 230 238 2.1891975987 59.5710951963 E'' B2 (3) + 231 88 2.2675679362 61.7036604976 A1' A1 (1) + 232 167 2.3309910714 63.4294917468 E' B1 (2) + 233 89 2.3309910743 63.4294918244 E' A1 (1) + 234 239 2.3341329090 63.5149854933 A2'' B2 (3) + 235 168 2.3880984625 64.9834628612 E' B1 (2) + 236 90 2.3880984628 64.9834628670 E' A1 (1) + 237 91 2.4788801637 67.4537585364 A1' A1 (1) + 238 169 2.5610978746 69.6910161895 E' B1 (2) + 239 92 2.5610978755 69.6910162150 E' A1 (1) + 240 170 2.6424366026 71.9043555046 A2' B1 (2) + 241 240 2.7545080132 74.9539736258 A2'' B2 (3) + 242 171 2.7671318095 75.2974845861 E' B1 (2) + 243 93 2.7671318104 75.2974846111 E' A1 (1) + 244 241 2.8067345694 76.3751304704 E'' B2 (3) + 245 283 2.8067345694 76.3751304704 E'' A2 (4) + 246 94 2.9404180487 80.0128428784 A1' A1 (1) + 247 242 2.9553652168 80.4195760026 A2'' B2 (3) + 248 95 3.0997546525 84.3486122943 A1' A1 (1) + 249 96 3.1307215081 85.1912632745 E' A1 (1) + 250 172 3.1307215081 85.1912632761 E' B1 (2) + 251 97 3.1789505694 86.5036427532 A1' A1 (1) + 252 98 3.2605009388 88.7227411218 A1' A1 (1) + 253 243 3.2999991105 89.7975410144 A2'' B2 (3) + 254 284 3.5937389138 97.7906074231 A1'' A2 (4) + 255 173 3.6146203997 98.3588215430 E' B1 (2) + 256 99 3.6146203998 98.3588215431 E' A1 (1) + 257 244 3.6209490579 98.5310330860 E'' B2 (3) + 258 285 3.6209490579 98.5310330861 E'' A2 (4) + 259 286 3.6669944211 99.7839911196 E'' A2 (4) + 260 245 3.6669944211 99.7839911196 E'' B2 (3) + 261 174 3.6700877625 99.8681652172 E' B1 (2) + 262 100 3.6700877625 99.8681652178 E' A1 (1) + 263 175 3.6950493292 100.5474039798 E' B1 (2) + 264 101 3.6950493293 100.5474039805 E' A1 (1) + 265 102 3.7226837134 101.2993738019 A1' A1 (1) + 266 246 3.7309424484 101.5241054080 E'' B2 (3) + 267 287 3.7309424484 101.5241054080 E'' A2 (4) + 268 176 3.7773052673 102.7857018477 E' B1 (2) + 269 103 3.7773052673 102.7857018481 E' A1 (1) + 270 247 3.7783326535 102.8136584468 A2'' B2 (3) + 271 248 3.8076752572 103.6121112861 E'' B2 (3) + 272 288 3.8076752572 103.6121112861 E'' A2 (4) + 273 177 3.8433431955 104.5826852317 A2' B1 (2) + 274 178 3.8616534972 105.0809338695 E' B1 (2) + 275 104 3.8616534972 105.0809338698 E' A1 (1) + 276 105 3.9092037115 106.3748409811 A1' A1 (1) + 277 106 4.1525624819 112.9969697874 A1' A1 (1) + 278 249 4.1592203325 113.1781391132 A2'' B2 (3) + 279 179 4.1938104728 114.1193846822 E' B1 (2) + 280 107 4.1938104728 114.1193846835 E' A1 (1) + 281 108 4.2857772558 116.6219280749 A1' A1 (1) + 282 250 4.3093039585 117.2621222021 E'' B2 (3) + 283 289 4.3093039585 117.2621222021 E'' A2 (4) + 284 109 4.6583324453 126.7596701744 A1' A1 (1) + 285 180 4.6672297383 127.0017778261 A2' B1 (2) + 286 181 4.7553467418 129.3995633909 E' B1 (2) + 287 110 4.7553467419 129.3995633927 E' A1 (1) + 288 111 4.9253617687 134.0259074706 A1' A1 (1) + 289 251 4.9756346761 135.3939028287 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 15.52/ 2.98 seconds. +--executable xvscf finished with status 0 in 3.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250310 AO integrals were read. + 25766626 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43040839 AO integrals were read. + 45344267 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83730530 AO integrals were read. + 88338030 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58854746 AO integrals were read. + 61986314 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3769777 1 146 0.2328117 2 + 2 -31.9540300 1 147 0.2535414 2 + 3 -27.4289954 1 148 0.3159012 2 + 4 -20.6955544 1 149 0.3397093 2 + 5 -20.6720816 1 150 0.3559538 2 + 6 -20.6720814 1 151 0.3843442 2 + 7 -11.4188596 1 152 0.4611113 2 + 8 -11.4039217 1 153 0.5002522 2 + 9 -11.4039171 1 154 0.5569363 2 + 10 -4.1379387 1 155 0.5812783 2 + 11 -2.7140166 1 156 0.6113444 2 + 12 -1.5300397 1 157 0.6763435 2 + 13 -1.5071836 1 158 0.6925959 2 + 14 -1.5069741 1 159 0.7715535 2 + 15 -0.8703969 1 160 0.8526373 2 + 16 -0.8119106 1 161 0.9407086 2 + 17 -0.8111183 1 162 1.0233279 2 + 18 -0.7329047 1 163 1.0318159 2 + 19 -0.6688047 1 164 1.0794268 2 + 20 -0.6468110 1 165 1.1635358 2 + 21 -0.6261332 1 166 1.1852414 2 + 22 -0.6101806 1 167 1.1917208 2 + 23 -0.3519855 1 168 1.2976184 2 + 24 -27.4289954 2 169 1.3915141 2 + 25 -20.6720814 2 170 1.4379028 2 + 26 -11.4039171 2 171 1.4649459 2 + 27 -2.7140166 2 172 1.5515302 2 + 28 -1.5069741 2 173 1.5663629 2 + 29 -0.8119106 2 174 1.6347159 2 + 30 -0.6688047 2 175 1.7009328 2 + 31 -0.6468110 2 176 1.7488229 2 + 32 -0.6354157 2 177 1.8764810 2 + 33 -0.6261332 2 178 1.8813024 2 + 34 -0.3519855 2 179 1.9662306 2 + 35 -27.4397313 3 180 2.0059894 2 + 36 -20.6955551 3 181 2.3309911 2 + 37 -11.4188619 3 182 2.3880985 2 + 38 -2.7268529 3 183 2.5610979 2 + 39 -1.5299446 3 184 2.6424366 2 + 40 -0.8312936 3 185 2.7671318 2 + 41 -0.6720616 3 186 3.1307215 2 + 42 -0.6704974 3 187 3.6146204 2 + 43 -0.6287222 3 188 3.6700878 2 + 44 -0.6040712 3 189 3.6950493 2 + 45 -0.4863856 3 190 3.7773053 2 + 46 -0.6720616 4 191 3.8433432 2 + 47 -0.6287222 4 192 3.8616535 2 + 48 -0.4863856 4 193 4.1938105 2 + 49 0.0215965 1 194 4.6672297 2 + 50 0.0301241 1 195 4.7553467 2 + 51 0.0798301 1 196 0.0288202 3 + 52 0.0817229 1 197 0.0798247 3 + 53 0.0910344 1 198 0.0993425 3 + 54 0.1085868 1 199 0.1003283 3 + 55 0.1223650 1 200 0.1292048 3 + 56 0.1355173 1 201 0.1294636 3 + 57 0.1363076 1 202 0.1438543 3 + 58 0.1434593 1 203 0.1828906 3 + 59 0.1749656 1 204 0.2042756 3 + 60 0.1794878 1 205 0.2069853 3 + 61 0.2209097 1 206 0.2747354 3 + 62 0.2328117 1 207 0.3179167 3 + 63 0.2484212 1 208 0.3466687 3 + 64 0.2535414 1 209 0.3537214 3 + 65 0.2977278 1 210 0.3681562 3 + 66 0.3159012 1 211 0.4192283 3 + 67 0.3397093 1 212 0.5072675 3 + 68 0.3451937 1 213 0.5112501 3 + 69 0.3515440 1 214 0.5908943 3 + 70 0.3843442 1 215 0.6080487 3 + 71 0.4176408 1 216 0.6762142 3 + 72 0.4611113 1 217 0.7262521 3 + 73 0.4860956 1 218 0.7855033 3 + 74 0.5002522 1 219 0.7935853 3 + 75 0.5115620 1 220 0.8879330 3 + 76 0.5569363 1 221 0.9559280 3 + 77 0.5812783 1 222 1.1034271 3 + 78 0.6113444 1 223 1.1137009 3 + 79 0.6218884 1 224 1.1503367 3 + 80 0.6764006 1 225 1.2022954 3 + 81 0.6925959 1 226 1.2538347 3 + 82 0.7408543 1 227 1.2802715 3 + 83 0.7715535 1 228 1.3203957 3 + 84 0.8526373 1 229 1.3523086 3 + 85 0.8685805 1 230 1.3668554 3 + 86 0.9168324 1 231 1.4347737 3 + 87 0.9407086 1 232 1.4909461 3 + 88 0.9486782 1 233 1.6771580 3 + 89 1.0233279 1 234 1.7283506 3 + 90 1.0794268 1 235 1.7384553 3 + 91 1.0978790 1 236 1.7644087 3 + 92 1.1575046 1 237 1.8464467 3 + 93 1.1635358 1 238 1.9183112 3 + 94 1.1852414 1 239 2.0448547 3 + 95 1.2976184 1 240 2.0996539 3 + 96 1.3558150 1 241 2.1891976 3 + 97 1.3915141 1 242 2.3341329 3 + 98 1.4184876 1 243 2.7545080 3 + 99 1.4379028 1 244 2.8067346 3 + 100 1.4649459 1 245 2.9553652 3 + 101 1.5052782 1 246 3.2999991 3 + 102 1.5515302 1 247 3.6209491 3 + 103 1.5946516 1 248 3.6669944 3 + 104 1.6347159 1 249 3.7309424 3 + 105 1.6969420 1 250 3.7783327 3 + 106 1.7009328 1 251 3.8076753 3 + 107 1.7488229 1 252 4.1592203 3 + 108 1.8774637 1 253 4.3093040 3 + 109 1.8813024 1 254 4.9756347 3 + 110 1.9662306 1 255 0.0798247 4 + 111 2.0059894 1 256 0.0993425 4 + 112 2.1635003 1 257 0.1438543 4 + 113 2.2675679 1 258 0.1828906 4 + 114 2.3309911 1 259 0.2042756 4 + 115 2.3880985 1 260 0.3466687 4 + 116 2.4788802 1 261 0.3681562 4 + 117 2.5610979 1 262 0.4192283 4 + 118 2.7671318 1 263 0.4922874 4 + 119 2.9404180 1 264 0.5112501 4 + 120 3.0997547 1 265 0.6080487 4 + 121 3.1307215 1 266 0.7262521 4 + 122 3.1789506 1 267 0.7935853 4 + 123 3.2605009 1 268 0.9559280 4 + 124 3.6146204 1 269 1.1137009 4 + 125 3.6700878 1 270 1.1265543 4 + 126 3.6950493 1 271 1.2022954 4 + 127 3.7226837 1 272 1.2538347 4 + 128 3.7773053 1 273 1.2802715 4 + 129 3.8616535 1 274 1.3523086 4 + 130 3.9092037 1 275 1.4909461 4 + 131 4.1525625 1 276 1.6448207 4 + 132 4.1938105 1 277 1.6771580 4 + 133 4.2857773 1 278 1.7283506 4 + 134 4.6583324 1 279 1.7644087 4 + 135 4.7553467 1 280 1.8464467 4 + 136 4.9253618 1 281 2.0448547 4 + 137 0.0301241 2 282 2.1891976 4 + 138 0.0798301 2 283 2.8067346 4 + 139 0.1085868 2 284 3.5937389 4 + 140 0.1223650 2 285 3.6209491 4 + 141 0.1278386 2 286 3.6669944 4 + 142 0.1355173 2 287 3.7309424 4 + 143 0.1434593 2 288 3.8076753 4 + 144 0.1509646 2 289 4.3093040 4 + 145 0.1794878 2 +------------------------------------------------------------------------ + -261.37697766203485 -31.954029955540914 -27.428995444047619 -20.695554364432262 -20.672081589583517 -20.672081375125643 -11.418859600309954 -11.403921703558600 -11.403917093748202 -4.1379387444563207 -2.7140166304099020 -1.5300397189570321 -1.5071835557016005 -1.5069740812881232 -0.87039687590482528 -0.81191064988078299 -0.81111825633409351 -0.73290474253119020 -0.66880472789948953 -0.64681097005844324 -0.62613319504012499 -0.61018063345058771 -0.35198553302018554 -27.428995444048148 -20.672081375124950 -11.403917093747356 -2.7140166304105389 -1.5069740812875558 -0.81191064988038530 -0.66880472789924206 -0.64681097005863408 -0.63541572857008244 -0.62613319503983988 -0.35198553302164903 -27.439731265532959 -20.695555065882900 -11.418861896363428 -2.7268528864476229 -1.5299446267195786 -0.83129357892881384 -0.67206160642264157 -0.67049739170419376 -0.62872217466899383 -0.60407121092817839 -0.48638564627511149 -0.67206160642246859 -0.62872217466863356 -0.48638564627481234 2.1596509593463365E-002 3.0124140467475038E-002 7.9830089882544364E-002 8.1722881483376170E-002 9.1034429664451522E-002 0.10858683597540705 0.12236496031825500 0.13551726337455303 0.13630764127768669 0.14345929564421964 0.17496555811202480 0.17948784950259034 0.22090966957251704 0.23281169928727524 0.24842120244260751 0.25354135644148690 0.29772781717939351 0.31590122236221929 0.33970930823505668 0.34519371920390368 0.35154398395123554 0.38434415401959765 0.41764076480582846 0.46111128360652787 0.48609557413784527 0.50025224433830562 0.51156201805582469 0.55693627055321226 0.58127827127157128 0.61134439696880949 0.62188838907362420 0.67640057095300599 0.69259588607902711 0.74085428839814338 0.77155353587230913 0.85263728839146580 0.86858045391848826 0.91683235471892810 0.94070864336720661 0.94867818894670086 1.0233279113370848 1.0794267813529002 1.0978789754205502 1.1575045642906749 1.1635358154780819 1.1852414101196511 1.2976183675591613 1.3558150435902752 1.3915140672210047 1.4184876332343104 1.4379028162208340 1.4649458606790624 1.5052782472225279 1.5515301803472392 1.5946516393143089 1.6347159430852269 1.6969419858684396 1.7009328337668803 1.7488228898899820 1.8774636637947713 1.8813023646600158 1.9662306465361779 2.0059893844009320 2.1635002676460777 2.2675679362029681 2.3309910742856035 2.3880984627553188 2.4788801636757021 2.5610978754951321 2.7671318103995013 2.9404180486602964 3.0997546524705504 3.1307215080635160 3.1789505693840252 3.2605009388003152 3.6146203997509905 3.6700877625297781 3.6950493292621989 3.7226837133870521 3.7773052673281047 3.8616534971817473 3.9092037114534151 4.1525624818997429 4.1938104728444170 4.2857772558134704 4.6583324453241248 4.7553467418608051 4.9253617686571287 3.0124140468299008E-002 7.9830089970434434E-002 0.10858683599540073 0.12236496032195714 0.12783858538246506 0.13551726340305201 0.14345929565267695 0.15096456143961293 0.17948784940202178 0.23281169941626786 0.25354135669589439 0.31590122244836916 0.33970930827137813 0.35595384777603767 0.38434415388700682 0.46111128371414295 0.50025224475602592 0.55693627053582884 0.58127827128936238 0.61134439689970699 0.67634347043539778 0.69259588617698764 0.77155353594409826 0.85263728826662577 0.94070864339493732 1.0233279113280853 1.0318158800517672 1.0794267809719911 1.1635358155066866 1.1852414100101960 1.1917207550538129 1.2976183676046324 1.3915140672206241 1.4379028162092360 1.4649458605580288 1.5515301803189099 1.5663628886427476 1.6347159430260711 1.7009328337890686 1.7488228897328157 1.8764809764007462 1.8813023645371934 1.9662306462554655 2.0059893843677328 2.3309910714355491 2.3880984625432542 2.5610978745574386 2.6424366026393460 2.7671318094792077 3.1307215081206063 3.6146203997479889 3.6700877625053501 3.6950493292394482 3.7773052673121974 3.8433431955431780 3.8616534971710017 4.1938104727956214 4.6672297383498416 4.7553467417952149 2.8820245010574490E-002 7.9824723839339209E-002 9.9342498671896637E-002 0.10032832745774836 0.12920483733093091 0.12946359348413825 0.14385427838340756 0.18289061883529578 0.20427557349600081 0.20698530587882971 0.27473536077811322 0.31791672867448256 0.34666869191343141 0.35372144007585155 0.36815620402296889 0.41922832004537236 0.50726747983854015 0.51125012124700153 0.59089431344384780 0.60804868936279755 0.67621419242246250 0.72625213160975399 0.78550333651136051 0.79358529977572179 0.88793297027958895 0.95592803955634731 1.1034271392268309 1.1137009294927154 1.1503367121439609 1.2022953500609601 1.2538346724054006 1.2802715346809752 1.3203956651857545 1.3523086166544005 1.3668554012367489 1.4347737453928966 1.4909461049836055 1.6771580354446203 1.7283505584412069 1.7384552592128664 1.7644087177814962 1.8464466964782635 1.9183111704595692 2.0448547080605244 2.0996539218695105 2.1891975986884513 2.3341329089983280 2.7545080132094140 2.8067345694158674 2.9553652168458480 3.2999991104620601 3.6209490578872501 3.6669944211496683 3.7309424484444720 3.7783326534886026 3.8076752571902275 4.1592203325179309 4.3093039585065824 4.9756346760626080 7.9824723840092468E-002 9.9342498677515351E-002 0.14385427837894427 0.18289061884967292 0.20427557351388140 0.34666869191767646 0.36815620403421734 0.41922832008266014 0.49228744508138889 0.51125012126177960 0.60804868936303413 0.72625213161650626 0.79358529978227721 0.95592803956642702 1.1137009294993712 1.1265542697323336 1.2022953500609714 1.2538346724126830 1.2802715346818367 1.3523086166567497 1.4909461049996360 1.6448206975323709 1.6771580354475613 1.7283505584433649 1.7644087177803591 1.8464466964780522 2.0448547080615320 2.1891975986872185 2.8067345694168622 3.5937389138074991 3.6209490578881853 3.6669944211495045 3.7309424484453046 3.8076752571910522 4.3093039585094477 + @CHECKOUT-I, Total execution time (CPU/WALL): 908.01/ 112.67 seconds. +--executable xvtran finished with status 0 in 112.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893304 + PPPH 85129929 + PPHH 16996119 + PHPH 8731341 + PHHH 3501542 + HHHH 183002 + + TOTAL 221435237 + @CHECKOUT-I, Total execution time (CPU/WALL): 34.10/ 30.03 seconds. +--executable xintprc finished with status 0 in 30.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.07/ 7.11 seconds. +--executable xfillfc finished with status 0 in 7.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00134 2.00115 2.00115 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98245 1.98226 1.98223 1.98223 1.98217 + 1.96281 1.96246 1.96237 1.96237 1.96193 1.95521 1.93870 1.93870 + 1.93855 1.93788 1.93788 1.93712 1.93712 1.93565 1.93146 1.93146 + 1.93101 1.93101 1.92800 1.91638 1.89790 1.89790 1.87647 1.87647 + 0.11935 0.11935 0.10710 0.10710 0.07961 0.07875 0.07553 0.07522 + 0.07522 0.06411 0.06411 0.02802 0.02657 0.02657 0.02611 0.02417 + 0.02277 0.02277 0.01991 0.01806 0.01806 0.01543 0.01302 0.01302 + 0.01252 0.01251 0.01226 0.01144 0.01144 0.01046 0.00950 0.00950 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00860 0.00860 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00763 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00621 + 0.00621 0.00589 0.00589 0.00535 0.00526 0.00526 0.00520 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00389 0.00389 0.00333 + 0.00333 0.00315 0.00306 0.00306 0.00297 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00232 0.00231 0.00231 0.00228 0.00213 0.00213 + 0.00204 0.00204 0.00199 0.00170 0.00155 0.00155 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00101 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00045 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00036 0.00036 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1288.11/ 138.07 seconds. +--executable xdens finished with status 0 in 138.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.49/ 44.51 seconds. +--executable xanti finished with status 0 in 44.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 929.38/ 30.58 seconds. +--executable xbcktrn finished with status 0 in 30.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9645616738 + C #2 z 0.0000000000 + C #3 x -2.6074617855 + C #3 z -1.5054187636 + C #4 z 1.5054187637 + O #5 y 3.5107983994 + O #5 z 0.0000000000 + O #6 x 3.0083820351 + O #6 z 1.7368901777 + O #7 z -1.7368901778 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4822808369 0.0000000000 + C #2 2 0.0000000000 1.4822808369 0.0000000000 + C #3 1 -1.3037308927 0.0000000000 -0.7527093818 + C #3 2 1.3037308927 0.0000000000 -0.7527093818 + C #4 0.0000000000 0.0000000000 1.5054187637 + O #5 1 0.0000000000 1.7553991997 0.0000000000 + O #5 2 0.0000000000 -1.7553991997 0.0000000000 + O #6 1 1.5041910176 0.0000000000 0.8684450889 + O #6 2 -1.5041910176 0.0000000000 0.8684450889 + O #7 0.0000000000 0.0000000000 -1.7368901778 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000086 + C #2 y 2.2313618846 + C #2 z -0.0000000060 + C #3 x 0.9576350926 + C #3 z 0.5528908643 + C #4 z -0.5528908714 + O #5 y -122.4770609692 + O #5 z 0.0000000009 + O #6 x -105.3427629345 + O #6 z -60.8196725330 + O #7 z 60.8196725366 + + + FE#1 0.0000000000 0.0000000000 0.0000000086 + C #2 1 0.0000000000 1.1156809423 -0.0000000030 + C #2 2 0.0000000000 -1.1156809423 -0.0000000030 + C #3 1 0.4788175463 0.0000000000 0.2764454322 + C #3 2 -0.4788175463 0.0000000000 0.2764454322 + C #4 0.0000000000 0.0000000000 -0.5528908714 + O #5 1 0.0000000000 -61.2385304846 0.0000000005 + O #5 2 0.0000000000 61.2385304846 0.0000000005 + O #6 1 -52.6713814673 0.0000000000 -30.4098362665 + O #6 2 52.6713814673 0.0000000000 -30.4098362665 + O #7 0.0000000000 0.0000000000 60.8196725366 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000005 + C #2 y -2.2630560230 + C #2 z 0.0000000003 + C #3 x -1.8994400928 + C #3 z -1.0966422483 + C #4 z 1.0966422488 + O #5 y 1.6203262413 + O #5 z -0.0000000000 + O #6 x 1.4241007905 + O #6 z 0.8222049745 + O #7 z -0.8222049747 + + + FE#1 0.0000000000 0.0000000000 -0.0000000005 + C #2 1 0.0000000000 -1.1315280115 0.0000000001 + C #2 2 0.0000000000 1.1315280115 0.0000000001 + C #3 1 -0.9497200464 0.0000000000 -0.5483211242 + C #3 2 0.9497200464 0.0000000000 -0.5483211242 + C #4 0.0000000000 0.0000000000 1.0966422488 + O #5 1 0.0000000000 0.8101631206 -0.0000000000 + O #5 2 0.0000000000 -0.8101631206 -0.0000000000 + O #6 1 0.7120503952 0.0000000000 0.4111024873 + O #6 2 -0.7120503952 0.0000000000 0.4111024873 + O #7 0.0000000000 0.0000000000 -0.8222049747 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.79 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000080 + C #2 y -15.7799198265 + C #2 z 0.0000000057 + C #3 x -12.7078736344 + C #3 z -7.3368942502 + C #4 z 7.3368942566 + O #5 y 72.0255531967 + O #5 z -0.0000000009 + O #6 x 62.0919982309 + O #6 z 35.8488318890 + O #7 z -35.8488318923 + + + FE#1 0.0000000000 0.0000000000 -0.0000000080 + C #2 1 0.0000000000 -7.8899599132 0.0000000029 + C #2 2 0.0000000000 7.8899599132 0.0000000029 + C #3 1 -6.3539368172 0.0000000000 -3.6684471251 + C #3 2 6.3539368172 0.0000000000 -3.6684471251 + C #4 0.0000000000 0.0000000000 7.3368942566 + O #5 1 0.0000000000 36.0127765984 -0.0000000005 + O #5 2 0.0000000000 -36.0127765984 -0.0000000005 + O #6 1 31.0459991154 0.0000000000 17.9244159445 + O #6 2 -31.0459991154 0.0000000000 17.9244159445 + O #7 0.0000000000 0.0000000000 -35.8488318923 + + + Evaluation of 2e integral derivatives required 4192.27 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y -0.0028829373 + C #2 z 0.0000000000 + C #3 x -0.0009596870 + C #3 z -0.0005540755 + C #4 z 0.0005540755 + O #5 y 0.0024026202 + O #5 z 0.0000000000 + O #6 x 0.0005281187 + O #6 z 0.0003049095 + O #7 z -0.0003049095 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -0.0014414687 0.0000000000 + C #2 2 0.0000000000 0.0014414687 0.0000000000 + C #3 1 -0.0004798435 0.0000000000 -0.0002770378 + C #3 2 0.0004798435 0.0000000000 -0.0002770378 + C #4 0.0000000000 0.0000000000 0.0005540755 + O #5 1 0.0000000000 0.0012013101 0.0000000000 + O #5 2 0.0000000000 -0.0012013101 0.0000000000 + O #6 1 0.0002640594 0.0000000000 0.0001524547 + O #6 2 -0.0002640594 0.0000000000 0.0001524547 + O #7 0.0000000000 0.0000000000 -0.0003049095 + + + Molecular gradient norm 0.401E-02 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4196.03/ 210.60 seconds. +--executable xvdint finished with status 0 in 210.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 5. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000740 + 0.000000000000000 -0.001441468654731 0.000000000000081 + 0.000000000000000 0.001441468654731 0.000000000000081 + -0.000479843486050 0.000000000000000 -0.000277037765538 + 0.000479843486050 0.000000000000000 -0.000277037765538 + 0.000000000000000 0.000000000000000 0.000554075531356 + 0.000000000000000 0.001201310091487 0.000000000000047 + 0.000000000000000 -0.001201310091487 0.000000000000047 + 0.000264059367028 0.000000000000000 0.000152454746530 + -0.000264059367028 0.000000000000000 0.000152454746530 + 0.000000000000000 0.000000000000000 -0.000304909494094 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.443041584616093 0.001441468654731 + [rFeCE] 3.446698144242679 0.000554075531471 + [a90 ] 1.570796326794897 0.000000000000049 + [rFeCE] 3.446698144242678 0.000554075531471 + [a120 ] 2.094395102393195 0.000000000000105 + [dn90 ] -1.570796326794897 0.000000000000159 + [rFeCE] 3.446698144242678 0.000554075531471 + [a120 ] 2.094395102393195 0.000000000000105 + [d90 ] 1.570796326794897 -0.000000000000062 + [rFeCA] 3.443041584616093 0.001441468654731 + [a90 ] 1.570796326794897 0.000000000000049 + [dn90 ] -1.570796326794897 0.000000000000159 + [rFeOA] 5.628396030660729 -0.001201310091487 + [a90 ] 1.570796326794897 0.000000000000049 + [d90 ] 1.570796326794897 -0.000000000000062 + [rFeOA] 5.628396030660729 -0.001201310091487 + [a90 ] 1.570796326794897 0.000000000000049 + [dn90 ] -1.570796326794897 0.000000000000159 + [rFeOE] 5.638376301597520 -0.000304909493510 + [a90 ] 1.570796326794897 0.000000000000049 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.638376301597520 -0.000304909493510 + [a90 ] 1.570796326794897 0.000000000000049 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.638376301597520 -0.000304909493510 + [a90 ] 1.570796326794897 0.000000000000049 + [d0 ] -0.000000000000000 0.000000000000000 + 4 -1 0 **** + Hessian from cycle 4 read. + BFGS update using last two gradients and previous step. + Optimization cycle 5. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.184842 0.302612 -0.615354 -0.708677 + rFeCE 0.302612 1.553211 -0.681713 -0.899036 + rFeOA -0.615354 -0.681713 1.123426 0.185079 + rFeOE -0.708677 -0.899036 0.185079 1.362821 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.501870 0.488271 0.566306 0.434759 + rFeCE 0.458456 -0.490606 -0.440665 0.595767 + rFeOA 0.506941 0.502241 -0.574244 -0.401259 + rFeOE 0.530052 -0.518315 0.394152 -0.543174 + The eigenvalues of the Hessian matrix: + 0.09123 1.00011 1.08010 3.05286 + Gradients along Hessian eigenvectors: + 0.00032 -0.00005 0.00150 0.00243 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00254. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA 0.0014414687 -0.0010759023 1.8219791338 1.8209032315 + rFeCE 0.0005540755 -0.0004602610 1.8239141018 1.8234538408 + rFeOA -0.0012013101 -0.0002413774 2.9784188987 2.9781775213 + rFeOE -0.0003049095 -0.0006152801 2.9837002306 2.9830849505 +-------------------------------------------------------------------------- + Minimum force: 0.000304909 / RMS force: 0.000990069 + Updating structure... + Rotational constants (in cm-1): + 0.0264780533 0.0264780533 0.0308349327 + Rotational constants (in MHz): + 793.7921782176 793.7921782176 924.4081554810 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.44100842 0.00000000 + C 6 -2.98417491 -0.00000000 -1.72291419 + C 6 -0.00000000 0.00000000 3.44582838 + C 6 2.98417491 -0.00000000 -1.72291419 + C 6 -0.00000000 3.44100842 0.00000000 + O 8 0.00000000 -5.62793989 0.00000000 + O 8 -0.00000000 5.62793989 0.00000000 + O 8 -4.88197018 -0.00000000 -2.81860680 + O 8 -0.00000000 -0.00000000 5.63721359 + O 8 4.88197018 -0.00000000 -2.81860680 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82090 0.00000 + C [ 3] 1.82345 2.57695 0.00000 + C [ 4] 1.82345 2.57695 3.15831 0.00000 + C [ 5] 1.82345 2.57695 3.15831 3.15831 0.00000 + C [ 6] 1.82090 3.64181 2.57695 2.57695 2.57695 + O [ 7] 2.97818 1.15727 3.49207 3.49207 3.49207 + O [ 8] 2.97818 4.79908 3.49207 3.49207 3.49207 + O [ 9] 2.98308 3.49492 1.15963 4.20277 4.20277 + O [10] 2.98308 3.49492 4.20277 1.15963 4.20277 + O [11] 2.98308 3.49492 4.20277 4.20277 1.15963 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.79908 0.00000 + O [ 8] 1.15727 5.95636 0.00000 + O [ 9] 3.49492 4.21525 4.21525 0.00000 + O [10] 3.49492 4.21525 4.21525 5.16685 0.00000 + O [11] 3.49492 4.21525 4.21525 5.16685 5.16685 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264780533 0.0308349327 0.0264780533 + Rotational constants (in MHz): + 793.7921782176 924.4081554810 793.7921782176 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.76/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 796.0431960491 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.17/ 0.10 SECONDS. + @TWOEL-I, 24250635 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 83731401 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 43041393 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 58855461 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209878890. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1258.77/ 59.42 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1259.81/ 59.62 seconds. +--executable xvmol finished with status 0 in 59.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.74/ 0.08 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.007143688962060 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.011083277170201 0.6493020041D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.011477745122193 0.1420135548D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.011517192369411 0.3408452023D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.011521441924288 0.1637788675D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.011521873540914 0.2936113450D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.011521930126946 0.3105033702D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.011521940498824 0.1016378881D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.011521943963999 0.5585626764D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.011521944591550 0.4161625073D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.011521944723881 0.2969473037D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.011521944741162 0.3649363826D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.011521944765263 0.7177663933D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.011521944717515 0.1371247532D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.011521944738433 0.1529456861D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.011521944721153 0.9538537826D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.011521944741617 0.4159320621D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.011521944722062 0.5034989448D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.011521944728429 0.3515351743D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.011521944762535 0.3538273408D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.011521944742071 0.3971696705D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.011521944737069 0.2272714417D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.011521944725700 0.3361380774D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.011521944744800 0.1563309349D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 24 -1826.011521944759352 0.1490291446D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999545 + E(SCF)= -1826.011521944726610 0.7349957976D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3772254001 -7112.4358923913 A1' A1 (1) + 2 2 -31.9543426369 -869.5218687887 A1' A1 (1) + 3 182 -27.4400509043 -746.6817456713 A2'' B2 (3) + 4 112 -27.4292925577 -746.3889961788 E' B1 (2) + 5 3 -27.4292925577 -746.3889961788 E' A1 (1) + 6 183 -20.6954277391 -563.1512188355 E B2 (3) + 7 4 -20.6954270337 -563.1511996409 E A1 (1) + 8 5 -20.6721828430 -562.5186930552 A1 (1) + 9 113 -20.6721826308 -562.5186872811 B1 (2) + 10 6 -20.6721826308 -562.5186872811 A1 (1) + 11 184 -11.4190842163 -310.7290786863 E B2 (3) + 12 7 -11.4190819287 -310.7290164369 E A1 (1) + 13 8 -11.4040119508 -310.3189414917 A1 (1) + 14 114 -11.4040073435 -310.3188161202 B1 (2) + 15 9 -11.4040073435 -310.3188161202 A1 (1) + 16 10 -4.1382455911 -112.6073873817 A1' A1 (1) + 17 185 -2.7271977478 -74.2108235226 A2'' B2 (3) + 18 115 -2.7143098321 -73.8601255068 E' B1 (2) + 19 11 -2.7143098321 -73.8601255068 E' A1 (1) + 20 12 -1.5293478356 -41.6156703073 A1' A1 (1) + 21 186 -1.5292500685 -41.6130099272 A2'' B2 (3) + 22 13 -1.5073918039 -41.0182163095 A1' A1 (1) + 23 14 -1.5071837699 -41.0125554173 E' A1 (1) + 24 116 -1.5071837699 -41.0125554173 E' B1 (2) + 25 15 -0.8706220373 -23.6908300529 A1' A1 (1) + 26 187 -0.8311936317 -22.6179285920 A2'' B2 (3) + 27 16 -0.8120274082 -22.0963891371 E' A1 (1) + 28 117 -0.8120274082 -22.0963891371 E' B1 (2) + 29 17 -0.8110737494 -22.0704387613 A1' A1 (1) + 30 18 -0.7329559615 -19.9447456833 A1' A1 (1) + 31 188 -0.6718753371 -18.2826573945 E'' B2 (3) + 32 252 -0.6718753371 -18.2826573945 E'' A2 (4) + 33 189 -0.6705532027 -18.2466802882 A2'' B2 (3) + 34 19 -0.6686345166 -18.1944701867 E' A1 (1) + 35 118 -0.6686345166 -18.1944701867 E' B1 (2) + 36 20 -0.6469876687 -17.6054295080 E' A1 (1) + 37 119 -0.6469876687 -17.6054295080 E' B1 (2) + 38 120 -0.6355733152 -17.2948291581 A2' B1 (2) + 39 190 -0.6287309753 -17.1086396246 E'' B2 (3) + 40 253 -0.6287309753 -17.1086396246 E'' A2 (4) + 41 21 -0.6260890497 -17.0367491748 E' A1 (1) + 42 121 -0.6260890497 -17.0367491748 E' B1 (2) + 43 22 -0.6104094325 -16.6100850985 A1' A1 (1) + 44 191 -0.6041367050 -16.4393955051 A2'' B2 (3) + 45 254 -0.4864760982 -13.2376876230 E'' A2 (4) + 46 192 -0.4864760982 -13.2376876230 E'' B2 (3) + 47 23 -0.3522566668 -9.5853912155 E' A1 (1) + 48 122 -0.3522566668 -9.5853912155 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215937456 0.5875956906 A1' A1 (1) + 50 193 0.0288350641 0.7846419852 A2'' B2 (3) + 51 123 0.0301144052 0.8194546245 E' B1 (2) + 52 25 0.0301144052 0.8194546245 E' A1 (1) + 53 194 0.0797751766 2.1707929156 E'' B2 (3) + 54 255 0.0797751766 2.1707929156 E'' A2 (4) + 55 26 0.0798105195 2.1717546458 E' A1 (1) + 56 124 0.0798105196 2.1717546474 E' B1 (2) + 57 27 0.0817336374 2.2240853427 A1' A1 (1) + 58 28 0.0910307633 2.4770730012 A1' A1 (1) + 59 195 0.0992598867 2.7009988343 E'' B2 (3) + 60 256 0.0992598867 2.7009988345 E'' A2 (4) + 61 196 0.1003464049 2.7305644958 A2'' B2 (3) + 62 29 0.1085360645 2.9534164637 E' A1 (1) + 63 125 0.1085360645 2.9534164641 E' B1 (2) + 64 30 0.1221548245 3.3240017646 E' A1 (1) + 65 126 0.1221548245 3.3240017646 E' B1 (2) + 66 127 0.1278321882 3.4784906834 A2' B1 (2) + 67 197 0.1292605473 3.5173583113 A2'' B2 (3) + 68 198 0.1294561263 3.5226802860 A2'' B2 (3) + 69 128 0.1354951624 3.6870108133 E' B1 (2) + 70 31 0.1354951624 3.6870108138 E' A1 (1) + 71 32 0.1362860306 3.7085314317 A1' A1 (1) + 72 33 0.1434618753 3.9037960910 E' A1 (1) + 73 129 0.1434618753 3.9037960916 E' B1 (2) + 74 199 0.1438435701 3.9141825362 E'' B2 (3) + 75 257 0.1438435701 3.9141825364 E'' A2 (4) + 76 130 0.1509257659 4.1068988821 A2' B1 (2) + 77 34 0.1749931788 4.7618064806 A1' A1 (1) + 78 131 0.1794747238 4.8837555209 E' B1 (2) + 79 35 0.1794747240 4.8837555241 E' A1 (1) + 80 200 0.1829477081 4.9782602283 E'' B2 (3) + 81 258 0.1829477082 4.9782602288 E'' A2 (4) + 82 201 0.2042564413 5.5581003359 E'' B2 (3) + 83 259 0.2042564413 5.5581003366 E'' A2 (4) + 84 202 0.2069302539 5.6308584758 A2'' B2 (3) + 85 36 0.2208668838 6.0100934551 A1' A1 (1) + 86 37 0.2327582633 6.3336743433 E' A1 (1) + 87 132 0.2327582634 6.3336743440 E' B1 (2) + 88 38 0.2483731781 6.7585777742 A1' A1 (1) + 89 39 0.2535173140 6.8985568309 E' A1 (1) + 90 133 0.2535173144 6.8985568401 E' B1 (2) + 91 203 0.2747820506 7.4771997294 A2'' B2 (3) + 92 40 0.2976269440 8.0988408841 A1' A1 (1) + 93 134 0.3158935181 8.5958996338 E' B1 (2) + 94 41 0.3158935181 8.5958996341 E' A1 (1) + 95 204 0.3179273919 8.6512441547 A2'' B2 (3) + 96 42 0.3397422461 9.2448565171 E' A1 (1) + 97 135 0.3397422462 9.2448565174 E' B1 (2) + 98 43 0.3451840270 9.3929349029 A1' A1 (1) + 99 205 0.3465669130 9.4305651448 E'' B2 (3) + 100 260 0.3465669131 9.4305651452 E'' A2 (4) + 101 44 0.3515691840 9.5666838577 A1' A1 (1) + 102 206 0.3537645074 9.6264216441 A2'' B2 (3) + 103 136 0.3559086182 9.6847658641 A2' B1 (2) + 104 207 0.3680552621 10.0152928483 E'' B2 (3) + 105 261 0.3680552621 10.0152928486 E'' A2 (4) + 106 137 0.3843317991 10.4581999371 E' B1 (2) + 107 45 0.3843317992 10.4581999408 E' A1 (1) + 108 46 0.4176136776 11.3638458935 A1' A1 (1) + 109 208 0.4193385476 11.4107819919 E'' B2 (3) + 110 262 0.4193385476 11.4107819931 E'' A2 (4) + 111 138 0.4611187720 12.5476796982 E' B1 (2) + 112 47 0.4611187720 12.5476796983 E' A1 (1) + 113 48 0.4861825499 13.2296997676 A1' A1 (1) + 114 263 0.4922566260 13.3949837822 A1'' A2 (4) + 115 49 0.5002619529 13.6128197999 E' A1 (1) + 116 139 0.5002619536 13.6128198191 E' B1 (2) + 117 209 0.5072250878 13.8022963336 A2'' B2 (3) + 118 210 0.5113960179 13.9157931111 E'' B2 (3) + 119 264 0.5113960179 13.9157931117 E'' A2 (4) + 120 50 0.5115762380 13.9206971515 A1' A1 (1) + 121 140 0.5569835725 15.1562935388 E' B1 (2) + 122 51 0.5569835725 15.1562935391 E' A1 (1) + 123 141 0.5812247573 15.8159297114 E' B1 (2) + 124 52 0.5812247573 15.8159297120 E' A1 (1) + 125 211 0.5908121417 16.0768157052 A2'' B2 (3) + 126 212 0.6081348416 16.5481903336 E'' B2 (3) + 127 265 0.6081348416 16.5481903336 E'' A2 (4) + 128 142 0.6113032178 16.6344062340 E' B1 (2) + 129 53 0.6113032179 16.6344062359 E' A1 (1) + 130 54 0.6218893088 16.9224684142 A1' A1 (1) + 131 143 0.6762420644 18.4014820868 A2' B1 (2) + 132 213 0.6763020640 18.4031147566 A2'' B2 (3) + 133 55 0.6765592402 18.4101128786 A1' A1 (1) + 134 56 0.6926495906 18.8479535725 E' A1 (1) + 135 144 0.6926495908 18.8479535769 E' B1 (2) + 136 214 0.7262580675 19.7624867214 E'' B2 (3) + 137 266 0.7262580675 19.7624867216 E'' A2 (4) + 138 57 0.7408481905 20.1595041528 A1' A1 (1) + 139 58 0.7716860202 20.9986441587 E' A1 (1) + 140 145 0.7716860203 20.9986441629 E' B1 (2) + 141 215 0.7854925028 21.3743376526 A2'' B2 (3) + 142 216 0.7936963344 21.5975752586 E'' B2 (3) + 143 267 0.7936963344 21.5975752586 E'' A2 (4) + 144 146 0.8527560865 23.2046728170 E' B1 (2) + 145 59 0.8527560867 23.2046728206 E' A1 (1) + 146 60 0.8683874715 23.6300244259 A1' A1 (1) + 147 217 0.8873749007 24.1466986430 A2'' B2 (3) + 148 61 0.9165840281 24.9415194081 A1' A1 (1) + 149 62 0.9409178924 25.6036775170 E' A1 (1) + 150 147 0.9409178924 25.6036775175 E' B1 (2) + 151 63 0.9487723033 25.8174069035 A1' A1 (1) + 152 218 0.9561784046 26.0189371673 E'' B2 (3) + 153 268 0.9561784046 26.0189371674 E'' A2 (4) + 154 64 1.0234114216 27.8484405702 E' A1 (1) + 155 148 1.0234114217 27.8484405713 E' B1 (2) + 156 149 1.0320299057 28.0829614441 A2' B1 (2) + 157 150 1.0795306680 29.3755228997 E' B1 (2) + 158 65 1.0795306684 29.3755229110 E' A1 (1) + 159 66 1.0978768436 29.8747477185 A1' A1 (1) + 160 219 1.1034593811 30.0266562857 A2'' B2 (3) + 161 220 1.1136349095 30.3035464896 E'' B2 (3) + 162 269 1.1136349095 30.3035464900 E'' A2 (4) + 163 270 1.1265756972 30.6556832256 A1'' A2 (4) + 164 221 1.1500100118 31.2933633461 A2'' B2 (3) + 165 67 1.1574243960 31.4951189968 A1' A1 (1) + 166 68 1.1634875098 31.6601047093 E' A1 (1) + 167 151 1.1634875098 31.6601047101 E' B1 (2) + 168 152 1.1852364457 32.2519233437 E' B1 (2) + 169 69 1.1852364457 32.2519233449 E' A1 (1) + 170 153 1.1915907823 32.4248336337 A2' B1 (2) + 171 222 1.2022267335 32.7142525782 E'' B2 (3) + 172 271 1.2022267335 32.7142525782 E'' A2 (4) + 173 223 1.2536595963 34.1138119288 E'' B2 (3) + 174 272 1.2536595963 34.1138119290 E'' A2 (4) + 175 224 1.2803499067 34.8400921980 E'' B2 (3) + 176 273 1.2803499067 34.8400921980 E'' A2 (4) + 177 154 1.2976832927 35.3117576090 E' B1 (2) + 178 70 1.2976832927 35.3117576093 E' A1 (1) + 179 225 1.3204963151 35.9325315083 A2'' B2 (3) + 180 226 1.3524404856 36.8017765800 E'' B2 (3) + 181 274 1.3524404856 36.8017765800 E'' A2 (4) + 182 71 1.3557346019 36.8914140398 A1' A1 (1) + 183 227 1.3671079415 37.2008983467 A2'' B2 (3) + 184 72 1.3915499259 37.8659985533 E' A1 (1) + 185 155 1.3915499260 37.8659985565 E' B1 (2) + 186 73 1.4185486900 38.6006722742 A1' A1 (1) + 187 228 1.4348759146 39.0449586447 A2'' B2 (3) + 188 74 1.4378861946 39.1268725275 E' A1 (1) + 189 156 1.4378861946 39.1268725281 E' B1 (2) + 190 157 1.4649398823 39.8630407949 E' B1 (2) + 191 75 1.4649398824 39.8630407990 E' A1 (1) + 192 229 1.4912018702 40.5776658158 E'' B2 (3) + 193 275 1.4912018702 40.5776658158 E'' A2 (4) + 194 76 1.5054800433 40.9661946593 A1' A1 (1) + 195 158 1.5515084761 42.2186919906 E' B1 (2) + 196 77 1.5515084761 42.2186919915 E' A1 (1) + 197 159 1.5664914702 42.6263999874 A2' B1 (2) + 198 78 1.5947920841 43.3964988444 A1' A1 (1) + 199 79 1.6345909691 44.4794815624 E' A1 (1) + 200 160 1.6345909691 44.4794815629 E' B1 (2) + 201 276 1.6446860600 44.7541829525 A1'' A2 (4) + 202 277 1.6772193904 45.6394598769 E'' A2 (4) + 203 230 1.6772193904 45.6394598769 E'' B2 (3) + 204 80 1.6974960520 46.1912158900 A1' A1 (1) + 205 81 1.7007760874 46.2804701920 E' A1 (1) + 206 161 1.7007760875 46.2804701935 E' B1 (2) + 207 231 1.7284262714 47.0328699502 E'' B2 (3) + 208 278 1.7284262714 47.0328699502 E'' A2 (4) + 209 232 1.7383764974 47.3036293639 A2'' B2 (3) + 210 162 1.7491060011 47.5955940036 E' B1 (2) + 211 82 1.7491060012 47.5955940060 E' A1 (1) + 212 233 1.7645606738 48.0161370265 E'' B2 (3) + 213 279 1.7645606738 48.0161370265 E'' A2 (4) + 214 234 1.8459604508 50.2311375671 E'' B2 (3) + 215 280 1.8459604508 50.2311375672 E'' A2 (4) + 216 163 1.8764753645 51.0614905835 A2' B1 (2) + 217 83 1.8778743403 51.0995586503 A1' A1 (1) + 218 164 1.8815449487 51.1994409821 E' B1 (2) + 219 84 1.8815449487 51.1994409831 E' A1 (1) + 220 235 1.9187314026 52.2113358364 A2'' B2 (3) + 221 165 1.9663856903 53.5080749306 E' B1 (2) + 222 85 1.9663856905 53.5080749352 E' A1 (1) + 223 166 2.0064248486 54.5975958191 E' B1 (2) + 224 86 2.0064248486 54.5975958197 E' A1 (1) + 225 281 2.0451020722 55.6500565790 E'' A2 (4) + 226 236 2.0451020722 55.6500565791 E'' B2 (3) + 227 237 2.1001412272 57.1477481288 A2'' B2 (3) + 228 87 2.1634671526 58.8709341629 A1' A1 (1) + 229 238 2.1896996766 59.5847574297 E'' B2 (3) + 230 282 2.1896996766 59.5847574298 E'' A2 (4) + 231 88 2.2683781244 61.7257068390 A1' A1 (1) + 232 167 2.3312202488 63.4357279807 E' B1 (2) + 233 89 2.3312202514 63.4357280496 E' A1 (1) + 234 239 2.3341402480 63.5151851981 A2'' B2 (3) + 235 168 2.3885399415 64.9954761145 E' B1 (2) + 236 90 2.3885399418 64.9954761220 E' A1 (1) + 237 91 2.4781376655 67.4335541333 A1' A1 (1) + 238 169 2.5618201602 69.7106705809 E' B1 (2) + 239 92 2.5618201610 69.7106706034 E' A1 (1) + 240 170 2.6427324056 71.9124047126 A2' B1 (2) + 241 240 2.7544342920 74.9519675701 A2'' B2 (3) + 242 171 2.7680516476 75.3225146527 E' B1 (2) + 243 93 2.7680516478 75.3225146590 E' A1 (1) + 244 283 2.8078255477 76.4048174978 E'' A2 (4) + 245 241 2.8078255477 76.4048174978 E'' B2 (3) + 246 94 2.9408985454 80.0259178588 A1' A1 (1) + 247 242 2.9560664648 80.4386579308 A2'' B2 (3) + 248 95 3.1007369084 84.3753408383 A1' A1 (1) + 249 96 3.1307887188 85.1930921703 E' A1 (1) + 250 172 3.1307887190 85.1930921767 E' B1 (2) + 251 97 3.1789502583 86.5036342888 A1' A1 (1) + 252 98 3.2608740579 88.7328942091 A1' A1 (1) + 253 243 3.2986641081 89.7612137532 A2'' B2 (3) + 254 284 3.5936919586 97.7893297080 A1'' A2 (4) + 255 99 3.6147555877 98.3625001941 E' A1 (1) + 256 173 3.6147555877 98.3625001941 E' B1 (2) + 257 244 3.6210660309 98.5342160845 E'' B2 (3) + 258 285 3.6210660309 98.5342160846 E'' A2 (4) + 259 245 3.6670478892 99.7854460595 E'' B2 (3) + 260 286 3.6670478892 99.7854460595 E'' A2 (4) + 261 174 3.6701847351 99.8708039767 E' B1 (2) + 262 100 3.6701847352 99.8708039786 E' A1 (1) + 263 175 3.6954445475 100.5581584162 E' B1 (2) + 264 101 3.6954445476 100.5581584192 E' A1 (1) + 265 102 3.7227195213 101.3003481852 A1' A1 (1) + 266 246 3.7310459299 101.5269212820 E'' B2 (3) + 267 287 3.7310459299 101.5269212821 E'' A2 (4) + 268 176 3.7773552792 102.7870627407 E' B1 (2) + 269 103 3.7773552792 102.7870627413 E' A1 (1) + 270 247 3.7783176997 102.8132515324 A2'' B2 (3) + 271 288 3.8078072149 103.6157020380 E'' A2 (4) + 272 248 3.8078072149 103.6157020380 E'' B2 (3) + 273 177 3.8436358834 104.5906496734 A2' B1 (2) + 274 104 3.8619496891 105.0889936603 E' A1 (1) + 275 178 3.8619496891 105.0889936606 E' B1 (2) + 276 105 3.9082286076 106.3483070556 A1' A1 (1) + 277 106 4.1527942013 113.0032751919 A1' A1 (1) + 278 249 4.1581780595 113.1497774237 A2'' B2 (3) + 279 179 4.1939390129 114.1228824355 E' B1 (2) + 280 107 4.1939390129 114.1228824359 E' A1 (1) + 281 108 4.2863019568 116.6362059140 A1' A1 (1) + 282 250 4.3092973799 117.2619431895 E'' B2 (3) + 283 289 4.3092973799 117.2619431895 E'' A2 (4) + 284 109 4.6610073056 126.8324568241 A1' A1 (1) + 285 180 4.6669190264 126.9933229249 A2' B1 (2) + 286 181 4.7554643557 129.4027638287 E' B1 (2) + 287 110 4.7554643558 129.4027638303 E' A1 (1) + 288 111 4.9267944501 134.0648927143 A1' A1 (1) + 289 251 4.9771238242 135.4344246098 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 91.48/ 32.62 seconds. +--executable xvscf finished with status 0 in 32.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250635 AO integrals were read. + 17919379 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041393 AO integrals were read. + 34238241 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731401 AO integrals were read. + 66569992 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855461 AO integrals were read. + 49657810 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5293478 1 136 0.5812248 2 + 2 -1.5073918 1 137 0.6113032 2 + 3 -1.5071838 1 138 0.6762421 2 + 4 -0.8706220 1 139 0.6926496 2 + 5 -0.8120274 1 140 0.7716860 2 + 6 -0.8110737 1 141 0.8527561 2 + 7 -0.7329560 1 142 0.9409179 2 + 8 -0.6686345 1 143 1.0234114 2 + 9 -0.6469877 1 144 1.0320299 2 + 10 -0.6260890 1 145 1.0795307 2 + 11 -0.6104094 1 146 1.1634875 2 + 12 -0.3522567 1 147 1.1852364 2 + 13 -1.5071838 2 148 1.1915908 2 + 14 -0.8120274 2 149 1.2976833 2 + 15 -0.6686345 2 150 1.3915499 2 + 16 -0.6469877 2 151 1.4378862 2 + 17 -0.6355733 2 152 1.4649399 2 + 18 -0.6260890 2 153 1.5515085 2 + 19 -0.3522567 2 154 1.5664915 2 + 20 -1.5292501 3 155 1.6345910 2 + 21 -0.8311936 3 156 1.7007761 2 + 22 -0.6718753 3 157 1.7491060 2 + 23 -0.6705532 3 158 1.8764754 2 + 24 -0.6287310 3 159 1.8815449 2 + 25 -0.6041367 3 160 1.9663857 2 + 26 -0.4864761 3 161 2.0064248 2 + 27 -0.6718753 4 162 2.3312202 2 + 28 -0.6287310 4 163 2.3885399 2 + 29 -0.4864761 4 164 2.5618202 2 + 30 0.0215937 1 165 2.6427324 2 + 31 0.0301144 1 166 2.7680516 2 + 32 0.0798105 1 167 3.1307887 2 + 33 0.0817336 1 168 3.6147556 2 + 34 0.0910308 1 169 3.6701847 2 + 35 0.1085361 1 170 3.6954445 2 + 36 0.1221548 1 171 3.7773553 2 + 37 0.1354952 1 172 3.8436359 2 + 38 0.1362860 1 173 3.8619497 2 + 39 0.1434619 1 174 4.1939390 2 + 40 0.1749932 1 175 4.6669190 2 + 41 0.1794747 1 176 4.7554644 2 + 42 0.2208669 1 177 0.0288351 3 + 43 0.2327583 1 178 0.0797752 3 + 44 0.2483732 1 179 0.0992599 3 + 45 0.2535173 1 180 0.1003464 3 + 46 0.2976269 1 181 0.1292605 3 + 47 0.3158935 1 182 0.1294561 3 + 48 0.3397422 1 183 0.1438436 3 + 49 0.3451840 1 184 0.1829477 3 + 50 0.3515692 1 185 0.2042564 3 + 51 0.3843318 1 186 0.2069303 3 + 52 0.4176137 1 187 0.2747821 3 + 53 0.4611188 1 188 0.3179274 3 + 54 0.4861825 1 189 0.3465669 3 + 55 0.5002620 1 190 0.3537645 3 + 56 0.5115762 1 191 0.3680553 3 + 57 0.5569836 1 192 0.4193385 3 + 58 0.5812248 1 193 0.5072251 3 + 59 0.6113032 1 194 0.5113960 3 + 60 0.6218893 1 195 0.5908121 3 + 61 0.6765592 1 196 0.6081348 3 + 62 0.6926496 1 197 0.6763021 3 + 63 0.7408482 1 198 0.7262581 3 + 64 0.7716860 1 199 0.7854925 3 + 65 0.8527561 1 200 0.7936963 3 + 66 0.8683875 1 201 0.8873749 3 + 67 0.9165840 1 202 0.9561784 3 + 68 0.9409179 1 203 1.1034594 3 + 69 0.9487723 1 204 1.1136349 3 + 70 1.0234114 1 205 1.1500100 3 + 71 1.0795307 1 206 1.2022267 3 + 72 1.0978768 1 207 1.2536596 3 + 73 1.1574244 1 208 1.2803499 3 + 74 1.1634875 1 209 1.3204963 3 + 75 1.1852364 1 210 1.3524405 3 + 76 1.2976833 1 211 1.3671079 3 + 77 1.3557346 1 212 1.4348759 3 + 78 1.3915499 1 213 1.4912019 3 + 79 1.4185487 1 214 1.6772194 3 + 80 1.4378862 1 215 1.7284263 3 + 81 1.4649399 1 216 1.7383765 3 + 82 1.5054800 1 217 1.7645607 3 + 83 1.5515085 1 218 1.8459605 3 + 84 1.5947921 1 219 1.9187314 3 + 85 1.6345910 1 220 2.0451021 3 + 86 1.6974961 1 221 2.1001412 3 + 87 1.7007761 1 222 2.1896997 3 + 88 1.7491060 1 223 2.3341402 3 + 89 1.8778743 1 224 2.7544343 3 + 90 1.8815449 1 225 2.8078255 3 + 91 1.9663857 1 226 2.9560665 3 + 92 2.0064248 1 227 3.2986641 3 + 93 2.1634672 1 228 3.6210660 3 + 94 2.2683781 1 229 3.6670479 3 + 95 2.3312203 1 230 3.7310459 3 + 96 2.3885399 1 231 3.7783177 3 + 97 2.4781377 1 232 3.8078072 3 + 98 2.5618202 1 233 4.1581781 3 + 99 2.7680516 1 234 4.3092974 3 + 100 2.9408985 1 235 4.9771238 3 + 101 3.1007369 1 236 0.0797752 4 + 102 3.1307887 1 237 0.0992599 4 + 103 3.1789503 1 238 0.1438436 4 + 104 3.2608741 1 239 0.1829477 4 + 105 3.6147556 1 240 0.2042564 4 + 106 3.6701847 1 241 0.3465669 4 + 107 3.6954445 1 242 0.3680553 4 + 108 3.7227195 1 243 0.4193385 4 + 109 3.7773553 1 244 0.4922566 4 + 110 3.8619497 1 245 0.5113960 4 + 111 3.9082286 1 246 0.6081348 4 + 112 4.1527942 1 247 0.7262581 4 + 113 4.1939390 1 248 0.7936963 4 + 114 4.2863020 1 249 0.9561784 4 + 115 4.6610073 1 250 1.1136349 4 + 116 4.7554644 1 251 1.1265757 4 + 117 4.9267945 1 252 1.2022267 4 + 118 0.0301144 2 253 1.2536596 4 + 119 0.0798105 2 254 1.2803499 4 + 120 0.1085361 2 255 1.3524405 4 + 121 0.1221548 2 256 1.4912019 4 + 122 0.1278322 2 257 1.6446861 4 + 123 0.1354952 2 258 1.6772194 4 + 124 0.1434619 2 259 1.7284263 4 + 125 0.1509258 2 260 1.7645607 4 + 126 0.1794747 2 261 1.8459605 4 + 127 0.2327583 2 262 2.0451021 4 + 128 0.2535173 2 263 2.1896997 4 + 129 0.3158935 2 264 2.8078255 4 + 130 0.3397422 2 265 3.5936920 4 + 131 0.3559086 2 266 3.6210660 4 + 132 0.3843318 2 267 3.6670479 4 + 133 0.4611188 2 268 3.7310459 4 + 134 0.5002620 2 269 3.8078072 4 + 135 0.5569836 2 270 4.3092974 4 +------------------------------------------------------------------------ + -1.5293478356289232 -1.5073918038836385 -1.5071837699094792 -0.87062203727972021 -0.81202740824724895 -0.81107374942411403 -0.73295596148718867 -0.66863451663797646 -0.64698766869702584 -0.62608904973041080 -0.61040943249166124 -0.35225666680057810 -1.5071837699092903 -0.81202740824716779 -0.66863451663796070 -0.64698766869694446 -0.63557331517906923 -0.62608904973030510 -0.35225666680057355 -1.5292500684563008 -0.83119363170624805 -0.67187533708613312 -0.67055320267758955 -0.62873097530959199 -0.60413670497613825 -0.48647609819931192 -0.67187533708611835 -0.62873097530955269 -0.48647609819973914 2.1593745602133854E-002 3.0114405152990381E-002 7.9810519512053174E-002 8.1733637353786151E-002 9.1030763295121900E-002 0.10853606449360505 0.12215482453736272 0.13549516243273868 0.13628603063566383 0.14346187525998536 0.17499317879413853 0.17947472395344738 0.22086688378722591 0.23275826334104951 0.24837317805149198 0.25351731403939237 0.29762694402757556 0.31589351808337235 0.33974224614674114 0.34518402702555628 0.35156918400842541 0.38433179919998472 0.41761367757133805 0.46111877201644819 0.48618254989679033 0.50026195286619934 0.51157623803592722 0.55698357251161046 0.58122475728408796 0.61130321790029263 0.62188930880302917 0.67655924022492742 0.69264959062990139 0.74084819049484529 0.77168602015010068 0.85275608665268376 0.86838747146805473 0.91658402814139939 0.94091789236334167 0.94877230326750917 1.0234114216413250 1.0795306684396557 1.0978768436474546 1.1574243960285091 1.1634875097629700 1.1852364457492812 1.2976832926944981 1.3557346018573355 1.3915499258765121 1.4185486899660449 1.4378861946244925 1.4649398824378865 1.5054800433002200 1.5515084760990923 1.5947920841250889 1.6345909691030709 1.6974960519660407 1.7007760874071065 1.7491060012030633 1.8778743402760738 1.8815449486894338 1.9663856904551236 2.0064248486418608 2.1634671526082943 2.2683781243913463 2.3312202513603912 2.3885399417813700 2.4781376654794771 2.5618201610207345 2.7680516477877597 2.9408985453772476 3.1007369084479364 3.1307887187515488 3.1789502583241229 3.2608740579181861 3.6147555876969917 3.6701847352077230 3.6954445476370150 3.7227195213145499 3.7773552792370024 3.8619496890506029 3.9082286075765711 4.1527942012631369 4.1939390128861724 4.2863019567753708 4.6610073056444659 4.7554643557834506 4.9267944500881491 3.0114405152303750E-002 7.9810519571065996E-002 0.10853606451054325 0.12215482453745204 0.12783218817752684 0.13549516241607965 0.14346187528399149 0.15092576594739798 0.17947472383603472 0.23275826336763697 0.25351731437809233 0.31589351806953436 0.33974224615890547 0.35590861816084257 0.38433179906338505 0.46111877201316853 0.50026195357183978 0.55698357250103825 0.58122475726015832 0.61130321782756281 0.67624206444388435 0.69264959079382493 0.77168602030224287 0.85275608651992985 0.94091789238032197 1.0234114216813590 1.0320299056949815 1.0795306680245509 1.1634875097946211 1.1852364457049325 1.1915907823238343 1.2976832926852726 1.3915499259963178 1.4378861946479420 1.4649398822892536 1.5515084760677635 1.5664914701623451 1.6345909691216467 1.7007760874640934 1.7491060011171666 1.8764753644798440 1.8815449486511175 1.9663856902851711 2.0064248486214749 2.3312202488288283 2.3885399415059521 2.5618201601949240 2.6427324056096051 2.7680516475563874 3.1307887189862265 3.6147555876979331 3.6701847351403725 3.6954445475271380 3.7773552792134835 3.8436358834070150 3.8619496890634348 4.1939390128725478 4.6669190264295386 4.7554643557268141 2.8835064120852055E-002 7.9775176574890888E-002 9.9259886738545050E-002 0.10034640487307682 0.12926054730779610 0.12945612629241440 0.14384357012130888 0.18294770813928776 0.20425644129026091 0.20693025389625444 0.27478205056502714 0.31792739191242486 0.34656691304981330 0.35376450739693976 0.36805526206026590 0.41933854755327654 0.50722508777793163 0.51139601785638178 0.59081214170098439 0.60813484159643849 0.67630206396027714 0.72625806747540922 0.78549250284115435 0.79369633440190612 0.88737490072038783 0.95617840463255710 1.1034593811083897 1.1136349094849389 1.1500100118419816 1.2022267334718015 1.2536595963285107 1.2803499067223798 1.3204963150937208 1.3524404856229371 1.3671079415487690 1.4348759146394428 1.4912018701630383 1.6772193903580064 1.7284262714184151 1.7383764973853135 1.7645606737676489 1.8459604507674041 1.9187314025501165 2.0451020722108675 2.1001412272487152 2.1896996765587451 2.3341402480143669 2.7544342920124927 2.8078255476634792 2.9560664648454109 3.2986641080936940 3.6210660309370764 3.6670478892120411 3.7310459299193632 3.7783176996587287 3.8078072149028062 4.1581780595428759 4.3092973799154670 4.9771238242072817 7.9775176575428125E-002 9.9259886746214374E-002 0.14384357012885166 0.18294770815783937 0.20425644131740617 0.34656691306456050 0.36805526206953343 0.41933854759713385 0.49225662603559034 0.51139601787902733 0.60813484159721931 0.72625806748151733 0.79369633440283749 0.95617840463816051 1.1136349094978875 1.1265756971986549 1.2022267334719279 1.2536595963357307 1.2803499067228543 1.3524404856240027 1.4912018701646907 1.6446860600447781 1.6772193903570771 1.7284262714197156 1.7645606737676500 1.8459604507733365 2.0451020722091613 2.1896996765633272 2.8078255476629375 3.5936919586373675 3.6210660309373348 3.6670478892121343 3.7310459299207972 3.8078072149025086 4.3092973799163472 + @CHECKOUT-I, Total execution time (CPU/WALL): 663.01/ 100.31 seconds. +--executable xvtran finished with status 0 in 100.39 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893355 + PPPH 51314767 + PPHH 6165927 + PHPH 3213606 + PHHH 773118 + HHHH 24649 + + TOTAL 168385422 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.011521944727 a.u. + E2(AA) = -0.351724761951 a.u. + E2(AB) = -1.557389490185 a.u. + E2(TOT) = -2.260839014087 a.u. + Total MP2 energy = -1828.272360958814 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 37 37]-0.05523 [ 19 19 123 123]-0.05523 [ 29 29 236 236]-0.04770 +[ 26 26 178 178]-0.04770 [ 29 12 236 37] 0.04103 [ 12 29 37 236] 0.04103 +[ 26 19 178 123] 0.04103 [ 19 26 123 178] 0.04103 [ 29 26 236 178]-0.04094 +[ 26 29 178 236]-0.04094 [ 19 12 123 37]-0.03920 [ 12 19 37 123]-0.03920 +[ 26 12 178 37] 0.03800 [ 12 26 37 178] 0.03800 [ 29 19 236 123] 0.03800 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7769777427. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 30.43/ 21.22 seconds. +--executable xintprc finished with status 0 in 21.41 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.260839014087 a.u. + The total correlation energy is -1.775181578878 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10741702E+00. + Largest element of DIIS residual : -0.10741702E+00. + The total correlation energy is -2.224959181543 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11461826E+00. + Largest element of DIIS residual : -0.43012413E-01. + The total correlation energy is -2.025354574679 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.43977703E-01. + Largest element of DIIS residual : -0.17550005E-01. + The total correlation energy is -2.029737623315 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17457741E-01. + Largest element of DIIS residual : -0.97276341E-02. + The total correlation energy is -2.056072394323 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50405537E-02. + Largest element of DIIS residual : -0.45511115E-02. + The total correlation energy is -2.056696167521 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40069501E-02. + Largest element of DIIS residual : -0.25999241E-02. + The total correlation energy is -2.056002966943 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14719224E-02. + Largest element of DIIS residual : -0.78067238E-03. + The total correlation energy is -2.057198550152 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.54380307E-03. + Largest element of DIIS residual : -0.41786589E-03. + The total correlation energy is -2.056909166867 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.38344787E-03. + Largest element of DIIS residual : -0.17591740E-03. + The total correlation energy is -2.056792371047 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23378679E-03. + Largest element of DIIS residual : -0.63782438E-04. + The total correlation energy is -2.056888643138 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.55708846E-04. + Largest element of DIIS residual : 0.45179272E-04. + The total correlation energy is -2.056845771869 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.44278314E-04. + Largest element of DIIS residual : -0.40212432E-04. + The total correlation energy is -2.056858477964 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20289340E-04. + Largest element of DIIS residual : 0.15569669E-04. + The total correlation energy is -2.056868224208 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.19577457E-04. + Largest element of DIIS residual : 0.10426384E-04. + The total correlation energy is -2.056863047265 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.64315455E-05. + Largest element of DIIS residual : 0.56530076E-05. + The total correlation energy is -2.056862781281 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.52835506E-05. + Largest element of DIIS residual : 0.46154567E-05. + The total correlation energy is -2.056863740527 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.31534288E-05. + Largest element of DIIS residual : 0.27082113E-05. + The total correlation energy is -2.056860728353 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10083438E-05. + Largest element of DIIS residual : 0.15110541E-05. + The total correlation energy is -2.056861863876 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11698921E-05. + Largest element of DIIS residual : 0.94318627E-06. + The total correlation energy is -2.056861400188 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10917760E-05. + Largest element of DIIS residual : 0.67135441E-06. + The total correlation energy is -2.056860869764 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46423974E-06. + Largest element of DIIS residual : 0.23664716E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.056860762671 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13208 [ 29 236 ]-0.10353 [ 26 178 ]-0.10353 +[ 26 179 ]-0.06831 [ 29 237 ]-0.06831 [ 11 42 ] 0.06505 +[ 27 236 ]-0.05798 [ 22 178 ]-0.05798 [ 17 122 ] 0.04985 +[ 11 49 ]-0.04826 [ 22 179 ]-0.03909 [ 27 237 ]-0.03909 +[ 8 36 ] 0.03507 [ 15 121 ] 0.03507 [ 11 63 ] 0.03341 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3116369071. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 236 236]-0.04065 [ 26 26 178 178]-0.04065 [ 12 12 37 37]-0.03888 +[ 19 19 123 123]-0.03888 [ 29 11 236 46] 0.03016 [ 11 29 46 236] 0.03016 +[ 26 11 178 46] 0.03016 [ 11 26 46 178] 0.03016 [ 29 26 236 178]-0.02765 +[ 26 29 178 236]-0.02765 [ 17 17 122 122]-0.02725 [ 26 26 179 178]-0.02715 +[ 26 26 178 179]-0.02715 [ 29 29 237 236]-0.02715 [ 29 29 236 237]-0.02715 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7502534821. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.260839014087 -1828.272360958814 DIIS + 1 -1.775181578878 -1827.786703523605 DIIS + 2 -2.224959181543 -1828.236481126269 DIIS + 3 -2.025354574679 -1828.036876519406 DIIS + 4 -2.029737623315 -1828.041259568042 DIIS + 5 -2.056072394323 -1828.067594339050 DIIS + 6 -2.056696167521 -1828.068218112248 DIIS + 7 -2.056002966943 -1828.067524911670 DIIS + 8 -2.057198550152 -1828.068720494878 DIIS + 9 -2.056909166867 -1828.068431111594 DIIS + 10 -2.056792371047 -1828.068314315774 DIIS + 11 -2.056888643138 -1828.068410587865 DIIS + 12 -2.056845771869 -1828.068367716596 DIIS + 13 -2.056858477964 -1828.068380422690 DIIS + 14 -2.056868224208 -1828.068390168934 DIIS + 15 -2.056863047265 -1828.068384991992 DIIS + 16 -2.056862781281 -1828.068384726008 DIIS + 17 -2.056863740527 -1828.068385685253 DIIS + 18 -2.056860728353 -1828.068382673079 DIIS + 19 -2.056861863876 -1828.068383808603 DIIS + 20 -2.056861400188 -1828.068383344915 DIIS + 21 -2.056860762671 -1828.068382707397 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068382707397 + E(CCSD + T(CCSD)) = -1828.239626780691 + E(CCSD(T)) = -1828.201465359707 + @CHECKOUT-I, Total execution time (CPU/WALL): 225816.19/ 7188.61 seconds. +--executable xvcc finished with status 0 in 7188.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.62940269E-01. + Largest element of DIIS residual : 0.62940269E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.60012574E-01. + Largest element of DIIS residual : 0.95751365E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.94124082E-02. + Largest element of DIIS residual : 0.24179053E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22231226E-02. + Largest element of DIIS residual : 0.15541728E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12248612E-02. + Largest element of DIIS residual : 0.71415376E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72468968E-03. + Largest element of DIIS residual : 0.54330755E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35235780E-03. + Largest element of DIIS residual : 0.23371336E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18329161E-03. + Largest element of DIIS residual : 0.11943292E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.95535673E-04. + Largest element of DIIS residual : 0.67260805E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40105496E-04. + Largest element of DIIS residual : 0.26476942E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22275067E-04. + Largest element of DIIS residual : 0.13341308E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.82112796E-05. + Largest element of DIIS residual : 0.51684110E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.57277800E-05. + Largest element of DIIS residual : 0.33400636E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.23028241E-05. + Largest element of DIIS residual : -0.21210318E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17401875E-05. + Largest element of DIIS residual : 0.12441970E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.89961866E-06. + Largest element of DIIS residual : 0.66121953E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4706.77/ 223.32 seconds. +--executable xlambda finished with status 0 in 223.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.011521944726610 0.0000000000D+00 + + + calling reload -8907871380412 -8907871380701 -8907871284964 -8907871201443 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999545 + E(SCF)= -1826.011521944726610 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3772254001 -7112.4358923913 A1' A1 (1) + 2 2 -31.9543426369 -869.5218687887 A1' A1 (1) + 3 182 -27.4400509043 -746.6817456713 A2'' B2 (3) + 4 112 -27.4292925577 -746.3889961788 E' B1 (2) + 5 3 -27.4292925577 -746.3889961788 E' A1 (1) + 6 183 -20.6954277391 -563.1512188355 E B2 (3) + 7 4 -20.6954270337 -563.1511996409 E A1 (1) + 8 5 -20.6721828430 -562.5186930552 A1 (1) + 9 113 -20.6721826308 -562.5186872811 B1 (2) + 10 6 -20.6721826308 -562.5186872811 A1 (1) + 11 184 -11.4190842163 -310.7290786863 E B2 (3) + 12 7 -11.4190819287 -310.7290164369 E A1 (1) + 13 8 -11.4040119508 -310.3189414917 A1 (1) + 14 114 -11.4040073435 -310.3188161202 B1 (2) + 15 9 -11.4040073435 -310.3188161202 A1 (1) + 16 10 -4.1382455911 -112.6073873817 A1' A1 (1) + 17 185 -2.7271977478 -74.2108235226 A2'' B2 (3) + 18 115 -2.7143098321 -73.8601255068 E' B1 (2) + 19 11 -2.7143098321 -73.8601255068 E' A1 (1) + 20 12 -1.5293478356 -41.6156703073 A1' A1 (1) + 21 186 -1.5292500685 -41.6130099272 A2'' B2 (3) + 22 13 -1.5073918039 -41.0182163095 A1' A1 (1) + 23 14 -1.5071837699 -41.0125554173 E' A1 (1) + 24 116 -1.5071837699 -41.0125554173 E' B1 (2) + 25 15 -0.8706220373 -23.6908300529 A1' A1 (1) + 26 187 -0.8311936317 -22.6179285920 A2'' B2 (3) + 27 16 -0.8120274082 -22.0963891371 E' A1 (1) + 28 117 -0.8120274082 -22.0963891371 E' B1 (2) + 29 17 -0.8110737494 -22.0704387613 A1' A1 (1) + 30 18 -0.7329559615 -19.9447456833 A1' A1 (1) + 31 188 -0.6718753371 -18.2826573945 E'' B2 (3) + 32 252 -0.6718753371 -18.2826573945 E'' A2 (4) + 33 189 -0.6705532027 -18.2466802882 A2'' B2 (3) + 34 19 -0.6686345166 -18.1944701867 E' A1 (1) + 35 118 -0.6686345166 -18.1944701867 E' B1 (2) + 36 20 -0.6469876687 -17.6054295080 E' A1 (1) + 37 119 -0.6469876687 -17.6054295080 E' B1 (2) + 38 120 -0.6355733152 -17.2948291581 A2' B1 (2) + 39 190 -0.6287309753 -17.1086396246 E'' B2 (3) + 40 253 -0.6287309753 -17.1086396246 E'' A2 (4) + 41 21 -0.6260890497 -17.0367491748 E' A1 (1) + 42 121 -0.6260890497 -17.0367491748 E' B1 (2) + 43 22 -0.6104094325 -16.6100850985 A1' A1 (1) + 44 191 -0.6041367050 -16.4393955051 A2'' B2 (3) + 45 254 -0.4864760982 -13.2376876230 E'' A2 (4) + 46 192 -0.4864760982 -13.2376876230 E'' B2 (3) + 47 23 -0.3522566668 -9.5853912155 E' A1 (1) + 48 122 -0.3522566668 -9.5853912155 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215937456 0.5875956906 A1' A1 (1) + 50 193 0.0288350641 0.7846419852 A2'' B2 (3) + 51 123 0.0301144052 0.8194546245 E' B1 (2) + 52 25 0.0301144052 0.8194546245 E' A1 (1) + 53 194 0.0797751766 2.1707929156 E'' B2 (3) + 54 255 0.0797751766 2.1707929156 E'' A2 (4) + 55 26 0.0798105195 2.1717546458 E' A1 (1) + 56 124 0.0798105196 2.1717546474 E' B1 (2) + 57 27 0.0817336374 2.2240853427 A1' A1 (1) + 58 28 0.0910307633 2.4770730012 A1' A1 (1) + 59 195 0.0992598867 2.7009988343 E'' B2 (3) + 60 256 0.0992598867 2.7009988345 E'' A2 (4) + 61 196 0.1003464049 2.7305644958 A2'' B2 (3) + 62 29 0.1085360645 2.9534164637 E' A1 (1) + 63 125 0.1085360645 2.9534164641 E' B1 (2) + 64 30 0.1221548245 3.3240017646 E' A1 (1) + 65 126 0.1221548245 3.3240017646 E' B1 (2) + 66 127 0.1278321882 3.4784906834 A2' B1 (2) + 67 197 0.1292605473 3.5173583113 A2'' B2 (3) + 68 198 0.1294561263 3.5226802860 A2'' B2 (3) + 69 128 0.1354951624 3.6870108133 E' B1 (2) + 70 31 0.1354951624 3.6870108138 E' A1 (1) + 71 32 0.1362860306 3.7085314317 A1' A1 (1) + 72 33 0.1434618753 3.9037960910 E' A1 (1) + 73 129 0.1434618753 3.9037960916 E' B1 (2) + 74 199 0.1438435701 3.9141825362 E'' B2 (3) + 75 257 0.1438435701 3.9141825364 E'' A2 (4) + 76 130 0.1509257659 4.1068988821 A2' B1 (2) + 77 34 0.1749931788 4.7618064806 A1' A1 (1) + 78 131 0.1794747238 4.8837555209 E' B1 (2) + 79 35 0.1794747240 4.8837555241 E' A1 (1) + 80 200 0.1829477081 4.9782602283 E'' B2 (3) + 81 258 0.1829477082 4.9782602288 E'' A2 (4) + 82 201 0.2042564413 5.5581003359 E'' B2 (3) + 83 259 0.2042564413 5.5581003366 E'' A2 (4) + 84 202 0.2069302539 5.6308584758 A2'' B2 (3) + 85 36 0.2208668838 6.0100934551 A1' A1 (1) + 86 37 0.2327582633 6.3336743433 E' A1 (1) + 87 132 0.2327582634 6.3336743440 E' B1 (2) + 88 38 0.2483731781 6.7585777742 A1' A1 (1) + 89 39 0.2535173140 6.8985568309 E' A1 (1) + 90 133 0.2535173144 6.8985568401 E' B1 (2) + 91 203 0.2747820506 7.4771997294 A2'' B2 (3) + 92 40 0.2976269440 8.0988408841 A1' A1 (1) + 93 134 0.3158935181 8.5958996338 E' B1 (2) + 94 41 0.3158935181 8.5958996341 E' A1 (1) + 95 204 0.3179273919 8.6512441547 A2'' B2 (3) + 96 42 0.3397422461 9.2448565171 E' A1 (1) + 97 135 0.3397422462 9.2448565174 E' B1 (2) + 98 43 0.3451840270 9.3929349029 A1' A1 (1) + 99 205 0.3465669130 9.4305651448 E'' B2 (3) + 100 260 0.3465669131 9.4305651452 E'' A2 (4) + 101 44 0.3515691840 9.5666838577 A1' A1 (1) + 102 206 0.3537645074 9.6264216441 A2'' B2 (3) + 103 136 0.3559086182 9.6847658641 A2' B1 (2) + 104 207 0.3680552621 10.0152928483 E'' B2 (3) + 105 261 0.3680552621 10.0152928486 E'' A2 (4) + 106 137 0.3843317991 10.4581999371 E' B1 (2) + 107 45 0.3843317992 10.4581999408 E' A1 (1) + 108 46 0.4176136776 11.3638458935 A1' A1 (1) + 109 208 0.4193385476 11.4107819919 E'' B2 (3) + 110 262 0.4193385476 11.4107819931 E'' A2 (4) + 111 138 0.4611187720 12.5476796982 E' B1 (2) + 112 47 0.4611187720 12.5476796983 E' A1 (1) + 113 48 0.4861825499 13.2296997676 A1' A1 (1) + 114 263 0.4922566260 13.3949837822 A1'' A2 (4) + 115 49 0.5002619529 13.6128197999 E' A1 (1) + 116 139 0.5002619536 13.6128198191 E' B1 (2) + 117 209 0.5072250878 13.8022963336 A2'' B2 (3) + 118 210 0.5113960179 13.9157931111 E'' B2 (3) + 119 264 0.5113960179 13.9157931117 E'' A2 (4) + 120 50 0.5115762380 13.9206971515 A1' A1 (1) + 121 140 0.5569835725 15.1562935388 E' B1 (2) + 122 51 0.5569835725 15.1562935391 E' A1 (1) + 123 141 0.5812247573 15.8159297114 E' B1 (2) + 124 52 0.5812247573 15.8159297120 E' A1 (1) + 125 211 0.5908121417 16.0768157052 A2'' B2 (3) + 126 212 0.6081348416 16.5481903336 E'' B2 (3) + 127 265 0.6081348416 16.5481903336 E'' A2 (4) + 128 142 0.6113032178 16.6344062340 E' B1 (2) + 129 53 0.6113032179 16.6344062359 E' A1 (1) + 130 54 0.6218893088 16.9224684142 A1' A1 (1) + 131 143 0.6762420644 18.4014820868 A2' B1 (2) + 132 213 0.6763020640 18.4031147566 A2'' B2 (3) + 133 55 0.6765592402 18.4101128786 A1' A1 (1) + 134 56 0.6926495906 18.8479535725 E' A1 (1) + 135 144 0.6926495908 18.8479535769 E' B1 (2) + 136 214 0.7262580675 19.7624867214 E'' B2 (3) + 137 266 0.7262580675 19.7624867216 E'' A2 (4) + 138 57 0.7408481905 20.1595041528 A1' A1 (1) + 139 58 0.7716860202 20.9986441587 E' A1 (1) + 140 145 0.7716860203 20.9986441629 E' B1 (2) + 141 215 0.7854925028 21.3743376526 A2'' B2 (3) + 142 216 0.7936963344 21.5975752586 E'' B2 (3) + 143 267 0.7936963344 21.5975752586 E'' A2 (4) + 144 146 0.8527560865 23.2046728170 E' B1 (2) + 145 59 0.8527560867 23.2046728206 E' A1 (1) + 146 60 0.8683874715 23.6300244259 A1' A1 (1) + 147 217 0.8873749007 24.1466986430 A2'' B2 (3) + 148 61 0.9165840281 24.9415194081 A1' A1 (1) + 149 62 0.9409178924 25.6036775170 E' A1 (1) + 150 147 0.9409178924 25.6036775175 E' B1 (2) + 151 63 0.9487723033 25.8174069035 A1' A1 (1) + 152 218 0.9561784046 26.0189371673 E'' B2 (3) + 153 268 0.9561784046 26.0189371674 E'' A2 (4) + 154 64 1.0234114216 27.8484405702 E' A1 (1) + 155 148 1.0234114217 27.8484405713 E' B1 (2) + 156 149 1.0320299057 28.0829614441 A2' B1 (2) + 157 150 1.0795306680 29.3755228997 E' B1 (2) + 158 65 1.0795306684 29.3755229110 E' A1 (1) + 159 66 1.0978768436 29.8747477185 A1' A1 (1) + 160 219 1.1034593811 30.0266562857 A2'' B2 (3) + 161 220 1.1136349095 30.3035464896 E'' B2 (3) + 162 269 1.1136349095 30.3035464900 E'' A2 (4) + 163 270 1.1265756972 30.6556832256 A1'' A2 (4) + 164 221 1.1500100118 31.2933633461 A2'' B2 (3) + 165 67 1.1574243960 31.4951189968 A1' A1 (1) + 166 68 1.1634875098 31.6601047093 E' A1 (1) + 167 151 1.1634875098 31.6601047101 E' B1 (2) + 168 152 1.1852364457 32.2519233437 E' B1 (2) + 169 69 1.1852364457 32.2519233449 E' A1 (1) + 170 153 1.1915907823 32.4248336337 A2' B1 (2) + 171 222 1.2022267335 32.7142525782 E'' B2 (3) + 172 271 1.2022267335 32.7142525782 E'' A2 (4) + 173 223 1.2536595963 34.1138119288 E'' B2 (3) + 174 272 1.2536595963 34.1138119290 E'' A2 (4) + 175 224 1.2803499067 34.8400921980 E'' B2 (3) + 176 273 1.2803499067 34.8400921980 E'' A2 (4) + 177 154 1.2976832927 35.3117576090 E' B1 (2) + 178 70 1.2976832927 35.3117576093 E' A1 (1) + 179 225 1.3204963151 35.9325315083 A2'' B2 (3) + 180 226 1.3524404856 36.8017765800 E'' B2 (3) + 181 274 1.3524404856 36.8017765800 E'' A2 (4) + 182 71 1.3557346019 36.8914140398 A1' A1 (1) + 183 227 1.3671079415 37.2008983467 A2'' B2 (3) + 184 72 1.3915499259 37.8659985533 E' A1 (1) + 185 155 1.3915499260 37.8659985565 E' B1 (2) + 186 73 1.4185486900 38.6006722742 A1' A1 (1) + 187 228 1.4348759146 39.0449586447 A2'' B2 (3) + 188 74 1.4378861946 39.1268725275 E' A1 (1) + 189 156 1.4378861946 39.1268725281 E' B1 (2) + 190 157 1.4649398823 39.8630407949 E' B1 (2) + 191 75 1.4649398824 39.8630407990 E' A1 (1) + 192 229 1.4912018702 40.5776658158 E'' B2 (3) + 193 275 1.4912018702 40.5776658158 E'' A2 (4) + 194 76 1.5054800433 40.9661946593 A1' A1 (1) + 195 158 1.5515084761 42.2186919906 E' B1 (2) + 196 77 1.5515084761 42.2186919915 E' A1 (1) + 197 159 1.5664914702 42.6263999874 A2' B1 (2) + 198 78 1.5947920841 43.3964988444 A1' A1 (1) + 199 79 1.6345909691 44.4794815624 E' A1 (1) + 200 160 1.6345909691 44.4794815629 E' B1 (2) + 201 276 1.6446860600 44.7541829525 A1'' A2 (4) + 202 277 1.6772193904 45.6394598769 E'' A2 (4) + 203 230 1.6772193904 45.6394598769 E'' B2 (3) + 204 80 1.6974960520 46.1912158900 A1' A1 (1) + 205 81 1.7007760874 46.2804701920 E' A1 (1) + 206 161 1.7007760875 46.2804701935 E' B1 (2) + 207 231 1.7284262714 47.0328699502 E'' B2 (3) + 208 278 1.7284262714 47.0328699502 E'' A2 (4) + 209 232 1.7383764974 47.3036293639 A2'' B2 (3) + 210 162 1.7491060011 47.5955940036 E' B1 (2) + 211 82 1.7491060012 47.5955940060 E' A1 (1) + 212 233 1.7645606738 48.0161370265 E'' B2 (3) + 213 279 1.7645606738 48.0161370265 E'' A2 (4) + 214 234 1.8459604508 50.2311375671 E'' B2 (3) + 215 280 1.8459604508 50.2311375672 E'' A2 (4) + 216 163 1.8764753645 51.0614905835 A2' B1 (2) + 217 83 1.8778743403 51.0995586503 A1' A1 (1) + 218 164 1.8815449487 51.1994409821 E' B1 (2) + 219 84 1.8815449487 51.1994409831 E' A1 (1) + 220 235 1.9187314026 52.2113358364 A2'' B2 (3) + 221 165 1.9663856903 53.5080749306 E' B1 (2) + 222 85 1.9663856905 53.5080749352 E' A1 (1) + 223 166 2.0064248486 54.5975958191 E' B1 (2) + 224 86 2.0064248486 54.5975958197 E' A1 (1) + 225 281 2.0451020722 55.6500565790 E'' A2 (4) + 226 236 2.0451020722 55.6500565791 E'' B2 (3) + 227 237 2.1001412272 57.1477481288 A2'' B2 (3) + 228 87 2.1634671526 58.8709341629 A1' A1 (1) + 229 238 2.1896996766 59.5847574297 E'' B2 (3) + 230 282 2.1896996766 59.5847574298 E'' A2 (4) + 231 88 2.2683781244 61.7257068390 A1' A1 (1) + 232 167 2.3312202488 63.4357279807 E' B1 (2) + 233 89 2.3312202514 63.4357280496 E' A1 (1) + 234 239 2.3341402480 63.5151851981 A2'' B2 (3) + 235 168 2.3885399415 64.9954761145 E' B1 (2) + 236 90 2.3885399418 64.9954761220 E' A1 (1) + 237 91 2.4781376655 67.4335541333 A1' A1 (1) + 238 169 2.5618201602 69.7106705809 E' B1 (2) + 239 92 2.5618201610 69.7106706034 E' A1 (1) + 240 170 2.6427324056 71.9124047126 A2' B1 (2) + 241 240 2.7544342920 74.9519675701 A2'' B2 (3) + 242 171 2.7680516476 75.3225146527 E' B1 (2) + 243 93 2.7680516478 75.3225146590 E' A1 (1) + 244 283 2.8078255477 76.4048174978 E'' A2 (4) + 245 241 2.8078255477 76.4048174978 E'' B2 (3) + 246 94 2.9408985454 80.0259178588 A1' A1 (1) + 247 242 2.9560664648 80.4386579308 A2'' B2 (3) + 248 95 3.1007369084 84.3753408383 A1' A1 (1) + 249 96 3.1307887188 85.1930921703 E' A1 (1) + 250 172 3.1307887190 85.1930921767 E' B1 (2) + 251 97 3.1789502583 86.5036342888 A1' A1 (1) + 252 98 3.2608740579 88.7328942091 A1' A1 (1) + 253 243 3.2986641081 89.7612137532 A2'' B2 (3) + 254 284 3.5936919586 97.7893297080 A1'' A2 (4) + 255 99 3.6147555877 98.3625001941 E' A1 (1) + 256 173 3.6147555877 98.3625001941 E' B1 (2) + 257 244 3.6210660309 98.5342160845 E'' B2 (3) + 258 285 3.6210660309 98.5342160846 E'' A2 (4) + 259 245 3.6670478892 99.7854460595 E'' B2 (3) + 260 286 3.6670478892 99.7854460595 E'' A2 (4) + 261 174 3.6701847351 99.8708039767 E' B1 (2) + 262 100 3.6701847352 99.8708039786 E' A1 (1) + 263 175 3.6954445475 100.5581584162 E' B1 (2) + 264 101 3.6954445476 100.5581584192 E' A1 (1) + 265 102 3.7227195213 101.3003481852 A1' A1 (1) + 266 246 3.7310459299 101.5269212820 E'' B2 (3) + 267 287 3.7310459299 101.5269212821 E'' A2 (4) + 268 176 3.7773552792 102.7870627407 E' B1 (2) + 269 103 3.7773552792 102.7870627413 E' A1 (1) + 270 247 3.7783176997 102.8132515324 A2'' B2 (3) + 271 288 3.8078072149 103.6157020380 E'' A2 (4) + 272 248 3.8078072149 103.6157020380 E'' B2 (3) + 273 177 3.8436358834 104.5906496734 A2' B1 (2) + 274 104 3.8619496891 105.0889936603 E' A1 (1) + 275 178 3.8619496891 105.0889936606 E' B1 (2) + 276 105 3.9082286076 106.3483070556 A1' A1 (1) + 277 106 4.1527942013 113.0032751919 A1' A1 (1) + 278 249 4.1581780595 113.1497774237 A2'' B2 (3) + 279 179 4.1939390129 114.1228824355 E' B1 (2) + 280 107 4.1939390129 114.1228824359 E' A1 (1) + 281 108 4.2863019568 116.6362059140 A1' A1 (1) + 282 250 4.3092973799 117.2619431895 E'' B2 (3) + 283 289 4.3092973799 117.2619431895 E'' A2 (4) + 284 109 4.6610073056 126.8324568241 A1' A1 (1) + 285 180 4.6669190264 126.9933229249 A2' B1 (2) + 286 181 4.7554643557 129.4027638287 E' B1 (2) + 287 110 4.7554643558 129.4027638303 E' A1 (1) + 288 111 4.9267944501 134.0648927143 A1' A1 (1) + 289 251 4.9771238242 135.4344246098 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 16.26/ 2.93 seconds. +--executable xvscf finished with status 0 in 2.96 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250635 AO integrals were read. + 25766439 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041393 AO integrals were read. + 45343117 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731401 AO integrals were read. + 88337003 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855461 AO integrals were read. + 61986616 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3772254 1 146 0.2327583 2 + 2 -31.9543426 1 147 0.2535173 2 + 3 -27.4292926 1 148 0.3158935 2 + 4 -20.6954270 1 149 0.3397422 2 + 5 -20.6721828 1 150 0.3559086 2 + 6 -20.6721826 1 151 0.3843318 2 + 7 -11.4190819 1 152 0.4611188 2 + 8 -11.4040120 1 153 0.5002620 2 + 9 -11.4040073 1 154 0.5569836 2 + 10 -4.1382456 1 155 0.5812248 2 + 11 -2.7143098 1 156 0.6113032 2 + 12 -1.5293478 1 157 0.6762421 2 + 13 -1.5073918 1 158 0.6926496 2 + 14 -1.5071838 1 159 0.7716860 2 + 15 -0.8706220 1 160 0.8527561 2 + 16 -0.8120274 1 161 0.9409179 2 + 17 -0.8110737 1 162 1.0234114 2 + 18 -0.7329560 1 163 1.0320299 2 + 19 -0.6686345 1 164 1.0795307 2 + 20 -0.6469877 1 165 1.1634875 2 + 21 -0.6260890 1 166 1.1852364 2 + 22 -0.6104094 1 167 1.1915908 2 + 23 -0.3522567 1 168 1.2976833 2 + 24 -27.4292926 2 169 1.3915499 2 + 25 -20.6721826 2 170 1.4378862 2 + 26 -11.4040073 2 171 1.4649399 2 + 27 -2.7143098 2 172 1.5515085 2 + 28 -1.5071838 2 173 1.5664915 2 + 29 -0.8120274 2 174 1.6345910 2 + 30 -0.6686345 2 175 1.7007761 2 + 31 -0.6469877 2 176 1.7491060 2 + 32 -0.6355733 2 177 1.8764754 2 + 33 -0.6260890 2 178 1.8815449 2 + 34 -0.3522567 2 179 1.9663857 2 + 35 -27.4400509 3 180 2.0064248 2 + 36 -20.6954277 3 181 2.3312202 2 + 37 -11.4190842 3 182 2.3885399 2 + 38 -2.7271977 3 183 2.5618202 2 + 39 -1.5292501 3 184 2.6427324 2 + 40 -0.8311936 3 185 2.7680516 2 + 41 -0.6718753 3 186 3.1307887 2 + 42 -0.6705532 3 187 3.6147556 2 + 43 -0.6287310 3 188 3.6701847 2 + 44 -0.6041367 3 189 3.6954445 2 + 45 -0.4864761 3 190 3.7773553 2 + 46 -0.6718753 4 191 3.8436359 2 + 47 -0.6287310 4 192 3.8619497 2 + 48 -0.4864761 4 193 4.1939390 2 + 49 0.0215937 1 194 4.6669190 2 + 50 0.0301144 1 195 4.7554644 2 + 51 0.0798105 1 196 0.0288351 3 + 52 0.0817336 1 197 0.0797752 3 + 53 0.0910308 1 198 0.0992599 3 + 54 0.1085361 1 199 0.1003464 3 + 55 0.1221548 1 200 0.1292605 3 + 56 0.1354952 1 201 0.1294561 3 + 57 0.1362860 1 202 0.1438436 3 + 58 0.1434619 1 203 0.1829477 3 + 59 0.1749932 1 204 0.2042564 3 + 60 0.1794747 1 205 0.2069303 3 + 61 0.2208669 1 206 0.2747821 3 + 62 0.2327583 1 207 0.3179274 3 + 63 0.2483732 1 208 0.3465669 3 + 64 0.2535173 1 209 0.3537645 3 + 65 0.2976269 1 210 0.3680553 3 + 66 0.3158935 1 211 0.4193385 3 + 67 0.3397422 1 212 0.5072251 3 + 68 0.3451840 1 213 0.5113960 3 + 69 0.3515692 1 214 0.5908121 3 + 70 0.3843318 1 215 0.6081348 3 + 71 0.4176137 1 216 0.6763021 3 + 72 0.4611188 1 217 0.7262581 3 + 73 0.4861825 1 218 0.7854925 3 + 74 0.5002620 1 219 0.7936963 3 + 75 0.5115762 1 220 0.8873749 3 + 76 0.5569836 1 221 0.9561784 3 + 77 0.5812248 1 222 1.1034594 3 + 78 0.6113032 1 223 1.1136349 3 + 79 0.6218893 1 224 1.1500100 3 + 80 0.6765592 1 225 1.2022267 3 + 81 0.6926496 1 226 1.2536596 3 + 82 0.7408482 1 227 1.2803499 3 + 83 0.7716860 1 228 1.3204963 3 + 84 0.8527561 1 229 1.3524405 3 + 85 0.8683875 1 230 1.3671079 3 + 86 0.9165840 1 231 1.4348759 3 + 87 0.9409179 1 232 1.4912019 3 + 88 0.9487723 1 233 1.6772194 3 + 89 1.0234114 1 234 1.7284263 3 + 90 1.0795307 1 235 1.7383765 3 + 91 1.0978768 1 236 1.7645607 3 + 92 1.1574244 1 237 1.8459605 3 + 93 1.1634875 1 238 1.9187314 3 + 94 1.1852364 1 239 2.0451021 3 + 95 1.2976833 1 240 2.1001412 3 + 96 1.3557346 1 241 2.1896997 3 + 97 1.3915499 1 242 2.3341402 3 + 98 1.4185487 1 243 2.7544343 3 + 99 1.4378862 1 244 2.8078255 3 + 100 1.4649399 1 245 2.9560665 3 + 101 1.5054800 1 246 3.2986641 3 + 102 1.5515085 1 247 3.6210660 3 + 103 1.5947921 1 248 3.6670479 3 + 104 1.6345910 1 249 3.7310459 3 + 105 1.6974961 1 250 3.7783177 3 + 106 1.7007761 1 251 3.8078072 3 + 107 1.7491060 1 252 4.1581781 3 + 108 1.8778743 1 253 4.3092974 3 + 109 1.8815449 1 254 4.9771238 3 + 110 1.9663857 1 255 0.0797752 4 + 111 2.0064248 1 256 0.0992599 4 + 112 2.1634672 1 257 0.1438436 4 + 113 2.2683781 1 258 0.1829477 4 + 114 2.3312203 1 259 0.2042564 4 + 115 2.3885399 1 260 0.3465669 4 + 116 2.4781377 1 261 0.3680553 4 + 117 2.5618202 1 262 0.4193385 4 + 118 2.7680516 1 263 0.4922566 4 + 119 2.9408985 1 264 0.5113960 4 + 120 3.1007369 1 265 0.6081348 4 + 121 3.1307887 1 266 0.7262581 4 + 122 3.1789503 1 267 0.7936963 4 + 123 3.2608741 1 268 0.9561784 4 + 124 3.6147556 1 269 1.1136349 4 + 125 3.6701847 1 270 1.1265757 4 + 126 3.6954445 1 271 1.2022267 4 + 127 3.7227195 1 272 1.2536596 4 + 128 3.7773553 1 273 1.2803499 4 + 129 3.8619497 1 274 1.3524405 4 + 130 3.9082286 1 275 1.4912019 4 + 131 4.1527942 1 276 1.6446861 4 + 132 4.1939390 1 277 1.6772194 4 + 133 4.2863020 1 278 1.7284263 4 + 134 4.6610073 1 279 1.7645607 4 + 135 4.7554644 1 280 1.8459605 4 + 136 4.9267945 1 281 2.0451021 4 + 137 0.0301144 2 282 2.1896997 4 + 138 0.0798105 2 283 2.8078255 4 + 139 0.1085361 2 284 3.5936920 4 + 140 0.1221548 2 285 3.6210660 4 + 141 0.1278322 2 286 3.6670479 4 + 142 0.1354952 2 287 3.7310459 4 + 143 0.1434619 2 288 3.8078072 4 + 144 0.1509258 2 289 4.3092974 4 + 145 0.1794747 2 +------------------------------------------------------------------------ + -261.37722540013442 -31.954342636938307 -27.429292557716401 -20.695427033704522 -20.672182842977392 -20.672182630785834 -11.419081928663877 -11.404011950810126 -11.404007343491303 -4.1382455910604898 -2.7143098320685857 -1.5293478356289232 -1.5073918038836385 -1.5071837699094792 -0.87062203727972021 -0.81202740824724895 -0.81107374942411403 -0.73295596148718867 -0.66863451663797646 -0.64698766869702584 -0.62608904973041080 -0.61040943249166124 -0.35225666680057810 -27.429292557716469 -20.672182630786040 -11.404007343491593 -2.7143098320690520 -1.5071837699092903 -0.81202740824716779 -0.66863451663796070 -0.64698766869694446 -0.63557331517906923 -0.62608904973030510 -0.35225666680057355 -27.440050904259710 -20.695427739093503 -11.419084216289436 -2.7271977477868745 -1.5292500684563008 -0.83119363170624805 -0.67187533708613312 -0.67055320267758955 -0.62873097530959199 -0.60413670497613825 -0.48647609819931192 -0.67187533708611835 -0.62873097530955269 -0.48647609819973914 2.1593745602133854E-002 3.0114405152990381E-002 7.9810519512053174E-002 8.1733637353786151E-002 9.1030763295121900E-002 0.10853606449360505 0.12215482453736272 0.13549516243273868 0.13628603063566383 0.14346187525998536 0.17499317879413853 0.17947472395344738 0.22086688378722591 0.23275826334104951 0.24837317805149198 0.25351731403939237 0.29762694402757556 0.31589351808337235 0.33974224614674114 0.34518402702555628 0.35156918400842541 0.38433179919998472 0.41761367757133805 0.46111877201644819 0.48618254989679033 0.50026195286619934 0.51157623803592722 0.55698357251161046 0.58122475728408796 0.61130321790029263 0.62188930880302917 0.67655924022492742 0.69264959062990139 0.74084819049484529 0.77168602015010068 0.85275608665268376 0.86838747146805473 0.91658402814139939 0.94091789236334167 0.94877230326750917 1.0234114216413250 1.0795306684396557 1.0978768436474546 1.1574243960285091 1.1634875097629700 1.1852364457492812 1.2976832926944981 1.3557346018573355 1.3915499258765121 1.4185486899660449 1.4378861946244925 1.4649398824378865 1.5054800433002200 1.5515084760990923 1.5947920841250889 1.6345909691030709 1.6974960519660407 1.7007760874071065 1.7491060012030633 1.8778743402760738 1.8815449486894338 1.9663856904551236 2.0064248486418608 2.1634671526082943 2.2683781243913463 2.3312202513603912 2.3885399417813700 2.4781376654794771 2.5618201610207345 2.7680516477877597 2.9408985453772476 3.1007369084479364 3.1307887187515488 3.1789502583241229 3.2608740579181861 3.6147555876969917 3.6701847352077230 3.6954445476370150 3.7227195213145499 3.7773552792370024 3.8619496890506029 3.9082286075765711 4.1527942012631369 4.1939390128861724 4.2863019567753708 4.6610073056444659 4.7554643557834506 4.9267944500881491 3.0114405152303750E-002 7.9810519571065996E-002 0.10853606451054325 0.12215482453745204 0.12783218817752684 0.13549516241607965 0.14346187528399149 0.15092576594739798 0.17947472383603472 0.23275826336763697 0.25351731437809233 0.31589351806953436 0.33974224615890547 0.35590861816084257 0.38433179906338505 0.46111877201316853 0.50026195357183978 0.55698357250103825 0.58122475726015832 0.61130321782756281 0.67624206444388435 0.69264959079382493 0.77168602030224287 0.85275608651992985 0.94091789238032197 1.0234114216813590 1.0320299056949815 1.0795306680245509 1.1634875097946211 1.1852364457049325 1.1915907823238343 1.2976832926852726 1.3915499259963178 1.4378861946479420 1.4649398822892536 1.5515084760677635 1.5664914701623451 1.6345909691216467 1.7007760874640934 1.7491060011171666 1.8764753644798440 1.8815449486511175 1.9663856902851711 2.0064248486214749 2.3312202488288283 2.3885399415059521 2.5618201601949240 2.6427324056096051 2.7680516475563874 3.1307887189862265 3.6147555876979331 3.6701847351403725 3.6954445475271380 3.7773552792134835 3.8436358834070150 3.8619496890634348 4.1939390128725478 4.6669190264295386 4.7554643557268141 2.8835064120852055E-002 7.9775176574890888E-002 9.9259886738545050E-002 0.10034640487307682 0.12926054730779610 0.12945612629241440 0.14384357012130888 0.18294770813928776 0.20425644129026091 0.20693025389625444 0.27478205056502714 0.31792739191242486 0.34656691304981330 0.35376450739693976 0.36805526206026590 0.41933854755327654 0.50722508777793163 0.51139601785638178 0.59081214170098439 0.60813484159643849 0.67630206396027714 0.72625806747540922 0.78549250284115435 0.79369633440190612 0.88737490072038783 0.95617840463255710 1.1034593811083897 1.1136349094849389 1.1500100118419816 1.2022267334718015 1.2536595963285107 1.2803499067223798 1.3204963150937208 1.3524404856229371 1.3671079415487690 1.4348759146394428 1.4912018701630383 1.6772193903580064 1.7284262714184151 1.7383764973853135 1.7645606737676489 1.8459604507674041 1.9187314025501165 2.0451020722108675 2.1001412272487152 2.1896996765587451 2.3341402480143669 2.7544342920124927 2.8078255476634792 2.9560664648454109 3.2986641080936940 3.6210660309370764 3.6670478892120411 3.7310459299193632 3.7783176996587287 3.8078072149028062 4.1581780595428759 4.3092973799154670 4.9771238242072817 7.9775176575428125E-002 9.9259886746214374E-002 0.14384357012885166 0.18294770815783937 0.20425644131740617 0.34656691306456050 0.36805526206953343 0.41933854759713385 0.49225662603559034 0.51139601787902733 0.60813484159721931 0.72625806748151733 0.79369633440283749 0.95617840463816051 1.1136349094978875 1.1265756971986549 1.2022267334719279 1.2536595963357307 1.2803499067228543 1.3524404856240027 1.4912018701646907 1.6446860600447781 1.6772193903570771 1.7284262714197156 1.7645606737676500 1.8459604507733365 2.0451020722091613 2.1896996765633272 2.8078255476629375 3.5936919586373675 3.6210660309373348 3.6670478892121343 3.7310459299207972 3.8078072149025086 4.3092973799163472 + @CHECKOUT-I, Total execution time (CPU/WALL): 753.94/ 110.90 seconds. +--executable xvtran finished with status 0 in 110.95 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893355 + PPPH 85131046 + PPHH 16996891 + PHPH 8730852 + PHHH 3499396 + HHHH 181635 + + TOTAL 221433175 + @CHECKOUT-I, Total execution time (CPU/WALL): 29.21/ 26.46 seconds. +--executable xintprc finished with status 0 in 26.67 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.81/ 6.81 seconds. +--executable xfillfc finished with status 0 in 6.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00135 2.00116 2.00116 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98245 1.98225 1.98224 1.98224 1.98216 + 1.96279 1.96241 1.96238 1.96238 1.96190 1.95522 1.93869 1.93869 + 1.93854 1.93786 1.93786 1.93713 1.93713 1.93566 1.93141 1.93141 + 1.93099 1.93099 1.92800 1.91642 1.89784 1.89784 1.87652 1.87652 + 0.11932 0.11932 0.10716 0.10716 0.07958 0.07875 0.07550 0.07531 + 0.07531 0.06413 0.06413 0.02804 0.02655 0.02655 0.02617 0.02420 + 0.02276 0.02276 0.01990 0.01806 0.01806 0.01542 0.01302 0.01302 + 0.01252 0.01250 0.01226 0.01144 0.01144 0.01045 0.00950 0.00950 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00861 0.00861 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00763 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00621 + 0.00621 0.00589 0.00589 0.00534 0.00526 0.00526 0.00520 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00389 0.00389 0.00333 + 0.00333 0.00315 0.00306 0.00306 0.00297 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00232 0.00231 0.00231 0.00227 0.00213 0.00213 + 0.00204 0.00204 0.00199 0.00170 0.00155 0.00155 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00101 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00045 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00036 0.00036 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1128.17/ 134.90 seconds. +--executable xdens finished with status 0 in 135.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.92/ 42.79 seconds. +--executable xanti finished with status 0 in 42.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 985.27/ 32.75 seconds. +--executable xbcktrn finished with status 0 in 32.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9557426496 + C #2 z 0.0000000000 + C #3 x -2.6080335950 + C #3 z -1.5057488981 + C #4 z 1.5057488981 + O #5 y 3.5035695635 + O #5 z 0.0000000000 + O #6 x 3.0096284055 + O #6 z 1.7376097701 + O #7 z -1.7376097701 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4778713248 0.0000000000 + C #2 2 0.0000000000 1.4778713248 0.0000000000 + C #3 1 -1.3040167975 0.0000000000 -0.7528744491 + C #3 2 1.3040167975 0.0000000000 -0.7528744491 + C #4 0.0000000000 0.0000000000 1.5057488981 + O #5 1 0.0000000000 1.7517847818 0.0000000000 + O #5 2 0.0000000000 -1.7517847818 0.0000000000 + O #6 1 1.5048142028 0.0000000000 0.8688048851 + O #6 2 -1.5048142028 0.0000000000 0.8688048851 + O #7 0.0000000000 0.0000000000 -1.7376097701 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000017 + C #2 y 2.0950775187 + C #2 z -0.0000000104 + C #3 x 0.9433191551 + C #3 z 0.5446255681 + C #4 z -0.5446255652 + O #5 y -122.3992745432 + O #5 z 0.0000000015 + O #6 x -105.3815224599 + O #6 z -60.8420503599 + O #7 z 60.8420503642 + + + FE#1 0.0000000000 0.0000000000 0.0000000017 + C #2 1 0.0000000000 1.0475387594 -0.0000000052 + C #2 2 0.0000000000 -1.0475387594 -0.0000000052 + C #3 1 0.4716595776 0.0000000000 0.2723127841 + C #3 2 -0.4716595776 0.0000000000 0.2723127841 + C #4 0.0000000000 0.0000000000 -0.5446255652 + O #5 1 0.0000000000 -61.1996372716 0.0000000007 + O #5 2 0.0000000000 61.1996372716 0.0000000007 + O #6 1 -52.6907612299 0.0000000000 -30.4210251799 + O #6 2 52.6907612299 0.0000000000 -30.4210251799 + O #7 0.0000000000 0.0000000000 60.8420503642 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000003 + C #2 y -2.2605301129 + C #2 z 0.0000000004 + C #3 x -1.9001231121 + C #3 z -1.0970365904 + C #4 z 1.0970365905 + O #5 y 1.6174335958 + O #5 z -0.0000000000 + O #6 x 1.4246817447 + O #6 z 0.8225403889 + O #7 z -0.8225403890 + + + FE#1 0.0000000000 0.0000000000 -0.0000000003 + C #2 1 0.0000000000 -1.1302650565 0.0000000002 + C #2 2 0.0000000000 1.1302650565 0.0000000002 + C #3 1 -0.9500615560 0.0000000000 -0.5485182952 + C #3 2 0.9500615560 0.0000000000 -0.5485182952 + C #4 0.0000000000 0.0000000000 1.0970365905 + O #5 1 0.0000000000 0.8087167979 -0.0000000000 + O #5 2 0.0000000000 -0.8087167979 -0.0000000000 + O #6 1 0.7123408724 0.0000000000 0.4112701944 + O #6 2 -0.7123408724 0.0000000000 0.4112701944 + O #7 0.0000000000 0.0000000000 -0.8225403890 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.41 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000014 + C #2 y -15.7190766295 + C #2 z 0.0000000100 + C #3 x -12.7057872291 + C #3 z -7.3356896768 + C #4 z 7.3356896738 + O #5 y 71.9774922699 + O #5 z -0.0000000015 + O #6 x 62.1152671694 + O #6 z 35.8622662210 + O #7 z -35.8622662252 + + + FE#1 0.0000000000 0.0000000000 -0.0000000014 + C #2 1 0.0000000000 -7.8595383148 0.0000000050 + C #2 2 0.0000000000 7.8595383148 0.0000000050 + C #3 1 -6.3528936146 0.0000000000 -3.6678448384 + C #3 2 6.3528936146 0.0000000000 -3.6678448384 + C #4 0.0000000000 0.0000000000 7.3356896738 + O #5 1 0.0000000000 35.9887461350 -0.0000000007 + O #5 2 0.0000000000 -35.9887461350 -0.0000000007 + O #6 1 31.0576335847 0.0000000000 17.9311331105 + O #6 2 -31.0576335847 0.0000000000 17.9311331105 + O #7 0.0000000000 0.0000000000 -35.8622662252 + + + Evaluation of 2e integral derivatives required 4163.89 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0010530399 + C #2 z -0.0000000000 + C #3 x -0.0011318263 + C #3 z -0.0006534602 + C #4 z 0.0006534602 + O #5 y -0.0008391074 + O #5 z 0.0000000000 + O #6 x 0.0010116065 + O #6 z 0.0005840513 + O #7 z -0.0005840513 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0005265200 -0.0000000000 + C #2 2 0.0000000000 -0.0005265200 -0.0000000000 + C #3 1 -0.0005659131 0.0000000000 -0.0003267301 + C #3 2 0.0005659131 0.0000000000 -0.0003267301 + C #4 0.0000000000 0.0000000000 0.0006534602 + O #5 1 0.0000000000 -0.0004195537 0.0000000000 + O #5 2 0.0000000000 0.0004195537 0.0000000000 + O #6 1 0.0005058032 0.0000000000 0.0002920256 + O #6 2 -0.0005058032 0.0000000000 0.0002920256 + O #7 0.0000000000 0.0000000000 -0.0005840513 + + + Molecular gradient norm 0.238E-02 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4167.26/ 209.44 seconds. +--executable xvdint finished with status 0 in 209.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 6. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000247 + 0.000000000000000 0.000526519965535 -0.000000000000075 + 0.000000000000000 -0.000526519965535 -0.000000000000075 + -0.000565913134174 0.000000000000000 -0.000326730099646 + 0.000565913134174 0.000000000000000 -0.000326730099646 + 0.000000000000000 0.000000000000000 0.000653460199810 + 0.000000000000000 -0.000419553720353 0.000000000000018 + 0.000000000000000 0.000419553720353 0.000000000000018 + 0.000505803234940 0.000000000000000 0.000292025633295 + -0.000505803234940 0.000000000000000 0.000292025633295 + 0.000000000000000 0.000000000000000 -0.000584051266935 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.441008423837042 -0.000526519965535 + [rFeCE] 3.445828376935164 0.000653460200172 + [a90 ] 1.570796326794897 -0.000000000000058 + [rFeCE] 3.445828376935164 0.000653460200172 + [a120 ] 2.094395102393195 -0.000000000000409 + [dn90 ] -1.570796326794897 -0.000000000000220 + [rFeCE] 3.445828376935164 0.000653460200172 + [a120 ] 2.094395102393195 -0.000000000000409 + [d90 ] 1.570796326794897 0.000000000000023 + [rFeCA] 3.441008423837042 -0.000526519965535 + [a90 ] 1.570796326794897 -0.000000000000058 + [dn90 ] -1.570796326794897 -0.000000000000220 + [rFeOA] 5.627939893485374 0.000419553720353 + [a90 ] 1.570796326794897 -0.000000000000058 + [d90 ] 1.570796326794897 0.000000000000023 + [rFeOA] 5.627939893485374 0.000419553720353 + [a90 ] 1.570796326794897 -0.000000000000058 + [dn90 ] -1.570796326794897 -0.000000000000220 + [rFeOE] 5.637213590689538 -0.000584051267259 + [a90 ] 1.570796326794897 -0.000000000000058 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.637213590689538 -0.000584051267259 + [a90 ] 1.570796326794897 -0.000000000000058 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.637213590689538 -0.000584051267259 + [a90 ] 1.570796326794897 -0.000000000000058 + [d0 ] -0.000000000000000 -0.000000000000000 + 5 -1 0 **** + Hessian from cycle 5 read. + BFGS update using last two gradients and previous step. + Optimization cycle 6. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.447717 -0.143622 -0.823968 -0.313632 + rFeCE -0.143622 1.378392 -0.310473 -0.812078 + rFeOA -0.823968 -0.310473 1.288665 -0.142332 + rFeOE -0.313632 -0.812078 -0.142332 1.340935 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.483351 0.461126 0.511461 0.540502 + rFeCE 0.494892 -0.488818 -0.534403 0.480158 + rFeOA 0.519713 0.532787 -0.449699 -0.493768 + rFeOE 0.501350 -0.514351 0.500591 -0.483217 + The eigenvalues of the Hessian matrix: + 0.08940 0.99778 2.01528 2.35325 + Gradients along Hessian eigenvectors: + 0.00000 -0.00006 -0.00176 0.00034 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00055. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0005265200 0.0001456167 1.8209032315 1.8210488482 + rFeCE 0.0006534602 -0.0001749088 1.8234538408 1.8232789320 + rFeOA 0.0004195537 -0.0001114853 2.9781775213 2.9780660360 + rFeOE -0.0005840513 0.0001427066 2.9830849505 2.9832276571 +-------------------------------------------------------------------------- + Minimum force: 0.000419554 / RMS force: 0.000552579 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264780353 0.0264780353 0.0308339235 + Rotational constants (in MHz): + 793.7916393268 793.7916393268 924.3779012345 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.44128360 0.00000000 + C 6 -2.98388866 0.00000000 -1.72274892 + C 6 -0.00000000 0.00000000 3.44549785 + C 6 2.98388866 -0.00000000 -1.72274892 + C 6 -0.00000000 3.44128360 0.00000000 + O 8 -0.00000000 -5.62772922 0.00000000 + O 8 -0.00000000 5.62772922 0.00000000 + O 8 -4.88220372 0.00000000 -2.81874163 + O 8 -0.00000000 -0.00000000 5.63748327 + O 8 4.88220372 -0.00000000 -2.81874163 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82105 0.00000 + C [ 3] 1.82328 2.57693 0.00000 + C [ 4] 1.82328 2.57693 3.15801 0.00000 + C [ 5] 1.82328 2.57693 3.15801 3.15801 0.00000 + C [ 6] 1.82105 3.64210 2.57693 2.57693 2.57693 + O [ 7] 2.97807 1.15702 3.49188 3.49188 3.49188 + O [ 8] 2.97807 4.79911 3.49188 3.49188 3.49188 + O [ 9] 2.98323 3.49512 1.15995 4.20277 4.20277 + O [10] 2.98323 3.49512 4.20277 1.15995 4.20277 + O [11] 2.98323 3.49512 4.20277 4.20277 1.15995 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.79911 0.00000 + O [ 8] 1.15702 5.95613 0.00000 + O [ 9] 3.49512 4.21527 4.21527 0.00000 + O [10] 3.49512 4.21527 4.21527 5.16710 0.00000 + O [11] 3.49512 4.21527 4.21527 5.16710 5.16710 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264780353 0.0308339235 0.0264780353 + Rotational constants (in MHz): + 793.7916393268 924.3779012345 793.7916393268 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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1 3 1 1 1 + +Running with 32 threads/proc + +O #6 -4.882203722675779 0.000000000000000 -2.818741633525455 + 10 4 + 11720.000000000000 7.1000000000000002E-004 -1.6000000000000001E-004 + 1759.0000000000000 5.4700000000000000E-003 -1.2630000000000000E-003 + 400.80000000000001 2.7837000000000001E-002 -6.2670000000000000E-003 + 113.70000000000000 0.10480000000000000 -2.5715999999999999E-002 + 37.030000000000001 0.28306199999999998 -7.0924000000000001E-002 + 13.270000000000000 0.44871899999999998 -0.16541100000000000 + 5.0250000000000004 0.27095200000000003 -0.11695500000000000 + 1.0129999999999999 1.5458000000000000E-002 0.55736799999999997 + 0.30230000000000001 -2.5850000000000001E-003 0.57275900000000002 + 7.8960000000000002E-002 0.0000000000000000 0.0000000000000000 + 5 3 + 17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 796.0387401463 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.88/ 0.12 SECONDS. + @TWOEL-I, 24250609 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 83731300 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 43041388 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 58855376 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209878673. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1251.09/ 59.17 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1252.36/ 59.32 seconds. +--executable xvmol finished with status 0 in 59.35 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.01/ 0.11 seconds. +--executable xvmol2ja finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.010653746508524 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.011385729964786 0.1298021988D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.011459010917861 0.9806826937D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.011466355191715 0.1503111442D-02 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.011467156683011 0.8401516947D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.011467235533928 0.2676506367D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.011467244853065 0.4334659874D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.011467246734355 0.4015873534D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.011467247418750 0.3630159485D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.011467247434666 0.5893503138D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.011467247417841 0.1311750137D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.011467247429209 0.3289719158D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.011467247444216 0.2295207873D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.011467247446490 0.2042824079D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.011467247438304 0.4006792409D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.011467247448309 0.3163623985D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.011467247456039 0.6570954003D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.011467247452401 0.2206920069D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.011467247445580 0.3592476405D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000583 + E(SCF)= -1826.011467247471501 0.9519153465D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3773027803 -7112.4379980125 A1' A1 (1) + 2 2 -31.9544294207 -869.5242302959 A1' A1 (1) + 3 182 -27.4401244162 -746.6837460317 A2'' B2 (3) + 4 3 -27.4293841503 -746.3914885394 E' A1 (1) + 5 112 -27.4293841503 -746.3914885393 E' B1 (2) + 6 183 -20.6955123259 -563.1535205598 E B2 (3) + 7 4 -20.6955116215 -563.1535013914 E A1 (1) + 8 5 -20.6721494451 -562.5177842538 A1 (1) + 9 6 -20.6721492330 -562.5177784816 A1 (1) + 10 113 -20.6721492330 -562.5177784816 B1 (2) + 11 184 -11.4190758788 -310.7288518126 E B2 (3) + 12 7 -11.4190735894 -310.7287895138 E A1 (1) + 13 8 -11.4040887977 -310.3210326024 A1 (1) + 14 114 -11.4040841878 -310.3209071603 B1 (2) + 15 9 -11.4040841878 -310.3209071603 A1 (1) + 16 10 -4.1383331822 -112.6097708574 A1' A1 (1) + 17 185 -2.7272659693 -74.2126799241 A2'' B2 (3) + 18 11 -2.7144043313 -73.8626969619 E' A1 (1) + 19 115 -2.7144043313 -73.8626969619 E' B1 (2) + 20 12 -1.5296040252 -41.6226415790 A1' A1 (1) + 21 186 -1.5295072900 -41.6200092803 A2'' B2 (3) + 22 13 -1.5071376031 -41.0112991542 A1' A1 (1) + 23 116 -1.5069283114 -41.0056040366 E' B1 (2) + 24 14 -1.5069283114 -41.0056040366 E' A1 (1) + 25 15 -0.8706613324 -23.6918993273 A1' A1 (1) + 26 187 -0.8312717491 -22.6200542744 A2'' B2 (3) + 27 117 -0.8119977973 -22.0955833817 E' B1 (2) + 28 16 -0.8119977973 -22.0955833817 E' A1 (1) + 29 17 -0.8111068742 -22.0713401318 A1' A1 (1) + 30 18 -0.7329673753 -19.9450562679 A1' A1 (1) + 31 188 -0.6719746032 -18.2853585637 E'' B2 (3) + 32 252 -0.6719746032 -18.2853585637 E'' A2 (4) + 33 189 -0.6705572263 -18.2467897772 A2'' B2 (3) + 34 118 -0.6687356069 -18.1972209930 E' B1 (2) + 35 19 -0.6687356069 -18.1972209930 E' A1 (1) + 36 20 -0.6468735327 -17.6023237097 E' A1 (1) + 37 119 -0.6468735327 -17.6023237097 E' B1 (2) + 38 120 -0.6354176799 -17.2905941082 A2' B1 (2) + 39 190 -0.6286516401 -17.1064808051 E'' B2 (3) + 40 253 -0.6286516401 -17.1064808051 E'' A2 (4) + 41 21 -0.6261327929 -17.0379394875 E' A1 (1) + 42 121 -0.6261327929 -17.0379394875 E' B1 (2) + 43 22 -0.6104435296 -16.6110129278 A1' A1 (1) + 44 191 -0.6040503269 -16.4370450377 A2'' B2 (3) + 45 254 -0.4865770663 -13.2404351057 E'' A2 (4) + 46 192 -0.4865770663 -13.2404351057 E'' B2 (3) + 47 23 -0.3522985880 -9.5865319493 E' A1 (1) + 48 122 -0.3522985880 -9.5865319493 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215927167 0.5875676918 A1' A1 (1) + 50 193 0.0288275130 0.7844365092 A2'' B2 (3) + 51 123 0.0301171199 0.8195284966 E' B1 (2) + 52 25 0.0301171199 0.8195284967 E' A1 (1) + 53 255 0.0797470482 2.1700275047 E'' A2 (4) + 54 194 0.0797470482 2.1700275047 E'' B2 (3) + 55 26 0.0798177824 2.1719522791 E' A1 (1) + 56 124 0.0798177824 2.1719522796 E' B1 (2) + 57 27 0.0817268933 2.2239018281 A1' A1 (1) + 58 28 0.0910234226 2.4768732504 A1' A1 (1) + 59 256 0.0992469696 2.7006473414 E'' A2 (4) + 60 195 0.0992469696 2.7006473415 E'' B2 (3) + 61 196 0.1003198189 2.7298410558 A2'' B2 (3) + 62 125 0.1085468682 2.9537104482 E' B1 (2) + 63 29 0.1085468683 2.9537104489 E' A1 (1) + 64 126 0.1221885054 3.3249182664 E' B1 (2) + 65 30 0.1221885054 3.3249182665 E' A1 (1) + 66 127 0.1276989406 3.4748648336 A2' B1 (2) + 67 197 0.1292194460 3.5162398889 A2'' B2 (3) + 68 198 0.1294065104 3.5213301695 A2'' B2 (3) + 69 31 0.1354552920 3.6859258852 E' A1 (1) + 70 128 0.1354552921 3.6859258861 E' B1 (2) + 71 32 0.1362988855 3.7088812298 A1' A1 (1) + 72 129 0.1434437483 3.9033028325 E' B1 (2) + 73 33 0.1434437484 3.9033028329 E' A1 (1) + 74 199 0.1438535179 3.9144532287 E'' B2 (3) + 75 257 0.1438535179 3.9144532288 E'' A2 (4) + 76 130 0.1509497151 4.1075505713 A2' B1 (2) + 77 34 0.1749782011 4.7613989178 A1' A1 (1) + 78 131 0.1794851757 4.8840399317 E' B1 (2) + 79 35 0.1794851758 4.8840399345 E' A1 (1) + 80 258 0.1829107228 4.9772538050 E'' A2 (4) + 81 200 0.1829107228 4.9772538052 E'' B2 (3) + 82 259 0.2042157768 5.5569937989 E'' A2 (4) + 83 201 0.2042157768 5.5569937993 E'' B2 (3) + 84 202 0.2069313094 5.6308871979 A2'' B2 (3) + 85 36 0.2208467741 6.0095462433 A1' A1 (1) + 86 37 0.2327544747 6.3335712499 E' A1 (1) + 87 132 0.2327544749 6.3335712532 E' B1 (2) + 88 38 0.2483699949 6.7584911558 A1' A1 (1) + 89 133 0.2535381482 6.8991237585 E' B1 (2) + 90 39 0.2535381484 6.8991237633 E' A1 (1) + 91 203 0.2747431041 7.4761399432 A2'' B2 (3) + 92 40 0.2976027226 8.0981817851 A1' A1 (1) + 93 134 0.3158700674 8.5952615097 E' B1 (2) + 94 41 0.3158700676 8.5952615140 E' A1 (1) + 95 204 0.3179179395 8.6509869425 A2'' B2 (3) + 96 42 0.3397222707 9.2443129569 E' A1 (1) + 97 135 0.3397222707 9.2443129575 E' B1 (2) + 98 43 0.3451677959 9.3924932302 A1' A1 (1) + 99 260 0.3466062346 9.4316351376 E'' A2 (4) + 100 205 0.3466062346 9.4316351381 E'' B2 (3) + 101 44 0.3515560197 9.5663256398 A1' A1 (1) + 102 206 0.3537720465 9.6266267936 A2'' B2 (3) + 103 136 0.3559445886 9.6857446708 A2' B1 (2) + 104 261 0.3680592011 10.0154000355 E'' A2 (4) + 105 207 0.3680592011 10.0154000358 E'' B2 (3) + 106 137 0.3843556188 10.4588481048 E' B1 (2) + 107 45 0.3843556190 10.4588481109 E' A1 (1) + 108 46 0.4176148869 11.3638788013 A1' A1 (1) + 109 262 0.4192886058 11.4094230072 E'' A2 (4) + 110 208 0.4192886058 11.4094230080 E'' B2 (3) + 111 138 0.4611048590 12.5473011045 E' B1 (2) + 112 47 0.4611048590 12.5473011055 E' A1 (1) + 113 48 0.4861587712 13.2290527165 A1' A1 (1) + 114 263 0.4922788637 13.3955888985 A1'' A2 (4) + 115 139 0.5002595284 13.6127538273 E' B1 (2) + 116 49 0.5002595286 13.6127538334 E' A1 (1) + 117 209 0.5072171534 13.8020804276 A2'' B2 (3) + 118 264 0.5113312957 13.9140319310 E'' A2 (4) + 119 210 0.5113312957 13.9140319312 E'' B2 (3) + 120 50 0.5115795125 13.9207862532 A1' A1 (1) + 121 140 0.5569534249 15.1554731815 E' B1 (2) + 122 51 0.5569534249 15.1554731817 E' A1 (1) + 123 141 0.5812349551 15.8162072100 E' B1 (2) + 124 52 0.5812349553 15.8162072151 E' A1 (1) + 125 211 0.5908008894 16.0765095153 A2'' B2 (3) + 126 265 0.6081251650 16.5479270192 E'' A2 (4) + 127 212 0.6081251650 16.5479270192 E'' B2 (3) + 128 142 0.6112994916 16.6343048372 E' B1 (2) + 129 53 0.6112994917 16.6343048400 E' A1 (1) + 130 54 0.6218399906 16.9211263975 A1' A1 (1) + 131 143 0.6762459884 18.4015888636 A2' B1 (2) + 132 213 0.6762808953 18.4025387270 A2'' B2 (3) + 133 55 0.6765578492 18.4100750261 A1' A1 (1) + 134 56 0.6926212101 18.8471812980 E' A1 (1) + 135 144 0.6926212101 18.8471812995 E' B1 (2) + 136 266 0.7262563175 19.7624391035 E'' A2 (4) + 137 214 0.7262563176 19.7624391037 E'' B2 (3) + 138 57 0.7408294234 20.1589934729 A1' A1 (1) + 139 145 0.7716452842 20.9975356759 E' B1 (2) + 140 58 0.7716452843 20.9975356812 E' A1 (1) + 141 215 0.7855485345 21.3758623527 A2'' B2 (3) + 142 267 0.7936756496 21.5970123975 E'' A2 (4) + 143 216 0.7936756496 21.5970123976 E'' B2 (3) + 144 146 0.8524861490 23.1973274431 E' B1 (2) + 145 59 0.8524861491 23.1973274471 E' A1 (1) + 146 60 0.8684851514 23.6326824319 A1' A1 (1) + 147 217 0.8875088767 24.1503443150 A2'' B2 (3) + 148 61 0.9164551990 24.9380137877 A1' A1 (1) + 149 147 0.9408976735 25.6031273331 E' B1 (2) + 150 62 0.9408976735 25.6031273337 E' A1 (1) + 151 63 0.9487450227 25.8166645608 A1' A1 (1) + 152 268 0.9561585482 26.0183968471 E'' A2 (4) + 153 218 0.9561585482 26.0183968471 E'' B2 (3) + 154 148 1.0233888728 27.8478269850 E' B1 (2) + 155 64 1.0233888728 27.8478269857 E' A1 (1) + 156 149 1.0320519160 28.0835603762 A2' B1 (2) + 157 150 1.0795075218 29.3748930597 E' B1 (2) + 158 65 1.0795075222 29.3748930685 E' A1 (1) + 159 66 1.0978138418 29.8730333514 A1' A1 (1) + 160 219 1.1034393446 30.0261110645 A2'' B2 (3) + 161 269 1.1135649396 30.3016425124 E'' A2 (4) + 162 220 1.1135649396 30.3016425126 E'' B2 (3) + 163 270 1.1265751787 30.6556691173 A1'' A2 (4) + 164 221 1.1499894831 31.2928047315 A2'' B2 (3) + 165 67 1.1574753587 31.4965057629 A1' A1 (1) + 166 151 1.1634729864 31.6597095096 E' B1 (2) + 167 68 1.1634729865 31.6597095100 E' A1 (1) + 168 152 1.1852416596 32.2520652208 E' B1 (2) + 169 69 1.1852416598 32.2520652259 E' A1 (1) + 170 153 1.1915858229 32.4246986796 A2' B1 (2) + 171 271 1.2022433218 32.7147039703 E'' A2 (4) + 172 222 1.2022433218 32.7147039703 E'' B2 (3) + 173 272 1.2536735388 34.1141913228 E'' A2 (4) + 174 223 1.2536735388 34.1141913230 E'' B2 (3) + 175 273 1.2803403515 34.8398321862 E'' A2 (4) + 176 224 1.2803403515 34.8398321862 E'' B2 (3) + 177 70 1.2976481065 35.3108001429 E' A1 (1) + 178 154 1.2976481065 35.3108001435 E' B1 (2) + 179 225 1.3204642649 35.9316593790 A2'' B2 (3) + 180 274 1.3523697790 36.7998525562 E'' A2 (4) + 181 226 1.3523697790 36.7998525562 E'' B2 (3) + 182 71 1.3557329644 36.8913694819 A1' A1 (1) + 183 227 1.3671021138 37.2007397649 A2'' B2 (3) + 184 72 1.3915722013 37.8666046991 E' A1 (1) + 185 155 1.3915722013 37.8666046992 E' B1 (2) + 186 73 1.4185547212 38.6008363915 A1' A1 (1) + 187 228 1.4348319783 39.0437630765 A2'' B2 (3) + 188 74 1.4378599137 39.1261573863 E' A1 (1) + 189 156 1.4378599137 39.1261573866 E' B1 (2) + 190 157 1.4649719633 39.8639137625 E' B1 (2) + 191 75 1.4649719636 39.8639137720 E' A1 (1) + 192 229 1.4911138888 40.5752717203 E'' B2 (3) + 193 275 1.4911138888 40.5752717205 E'' A2 (4) + 194 76 1.5054438716 40.9652103759 A1' A1 (1) + 195 77 1.5514818593 42.2179677122 E' A1 (1) + 196 158 1.5514818593 42.2179677124 E' B1 (2) + 197 159 1.5664302218 42.6247333359 A2' B1 (2) + 198 78 1.5946777971 43.3933889359 A1' A1 (1) + 199 160 1.6346066879 44.4799092924 E' B1 (2) + 200 79 1.6346066879 44.4799092928 E' A1 (1) + 201 276 1.6446736891 44.7538463227 A1'' A2 (4) + 202 230 1.6772224369 45.6395427787 E'' B2 (3) + 203 277 1.6772224369 45.6395427787 E'' A2 (4) + 204 80 1.6974029137 46.1886814700 A1' A1 (1) + 205 81 1.7006915340 46.2781693759 E' A1 (1) + 206 161 1.7006915340 46.2781693767 E' B1 (2) + 207 231 1.7283780970 47.0315590583 E'' B2 (3) + 208 278 1.7283780970 47.0315590583 E'' A2 (4) + 209 232 1.7384110170 47.3045686903 A2'' B2 (3) + 210 162 1.7490861454 47.5950537016 E' B1 (2) + 211 82 1.7490861454 47.5950537024 E' A1 (1) + 212 233 1.7645061659 48.0146537924 E'' B2 (3) + 213 279 1.7645061659 48.0146537924 E'' A2 (4) + 214 234 1.8460406885 50.2333209459 E'' B2 (3) + 215 280 1.8460406885 50.2333209459 E'' A2 (4) + 216 163 1.8764160777 51.0598773090 A2' B1 (2) + 217 83 1.8779132828 51.1006183304 A1' A1 (1) + 218 164 1.8815849851 51.2005304305 E' B1 (2) + 219 84 1.8815849854 51.2005304365 E' A1 (1) + 220 235 1.9185302013 52.2058608734 A2'' B2 (3) + 221 165 1.9662641049 53.5047664228 E' B1 (2) + 222 85 1.9662641050 53.5047664281 E' A1 (1) + 223 166 2.0063574874 54.5957628274 E' B1 (2) + 224 86 2.0063574874 54.5957628276 E' A1 (1) + 225 236 2.0449929391 55.6470869166 E'' B2 (3) + 226 281 2.0449929391 55.6470869167 E'' A2 (4) + 227 237 2.1001703062 57.1485394087 A2'' B2 (3) + 228 87 2.1634873672 58.8714842291 A1' A1 (1) + 229 238 2.1896123806 59.5823819853 E'' B2 (3) + 230 282 2.1896123806 59.5823819853 E'' A2 (4) + 231 88 2.2684482455 61.7276149305 A1' A1 (1) + 232 167 2.3313512483 63.4392926569 E' B1 (2) + 233 89 2.3313512504 63.4392927153 E' A1 (1) + 234 239 2.3341241284 63.5147465615 A2'' B2 (3) + 235 168 2.3883225798 64.9895614013 E' B1 (2) + 236 90 2.3883225799 64.9895614042 E' A1 (1) + 237 91 2.4782374209 67.4362686176 A1' A1 (1) + 238 169 2.5617483136 69.7087155357 E' B1 (2) + 239 92 2.5617483144 69.7087155586 E' A1 (1) + 240 170 2.6428625679 71.9159466085 A2' B1 (2) + 241 240 2.7546124878 74.9568165246 A2'' B2 (3) + 242 171 2.7675856875 75.3098352352 E' B1 (2) + 243 93 2.7675856880 75.3098352478 E' A1 (1) + 244 241 2.8078167460 76.4045779924 E'' B2 (3) + 245 283 2.8078167460 76.4045779924 E'' A2 (4) + 246 94 2.9409808747 80.0281581542 A1' A1 (1) + 247 242 2.9559610407 80.4357891939 A2'' B2 (3) + 248 95 3.1005864246 84.3712459657 A1' A1 (1) + 249 172 3.1310018883 85.1988928086 E' B1 (2) + 250 96 3.1310018883 85.1988928096 E' A1 (1) + 251 97 3.1790623956 86.5066856981 A1' A1 (1) + 252 98 3.2606054344 88.7255845927 A1' A1 (1) + 253 243 3.2990421639 89.7715011736 A2'' B2 (3) + 254 284 3.5937343243 97.7904825368 A1'' A2 (4) + 255 173 3.6146895038 98.3607019592 E' B1 (2) + 256 99 3.6146895038 98.3607019596 E' A1 (1) + 257 285 3.6210210280 98.5329914914 E'' A2 (4) + 258 244 3.6210210280 98.5329914914 E'' B2 (3) + 259 286 3.6670371163 99.7851529126 E'' A2 (4) + 260 245 3.6670371163 99.7851529126 E'' B2 (3) + 261 174 3.6700461332 99.8670324267 E' B1 (2) + 262 100 3.6700461333 99.8670324282 E' A1 (1) + 263 175 3.6951886135 100.5511940966 E' B1 (2) + 264 101 3.6951886135 100.5511940977 E' A1 (1) + 265 102 3.7227151994 101.3002305802 A1' A1 (1) + 266 287 3.7310265000 101.5263925660 E'' A2 (4) + 267 246 3.7310265000 101.5263925661 E'' B2 (3) + 268 176 3.7773636615 102.7872908338 E' B1 (2) + 269 103 3.7773636615 102.7872908347 E' A1 (1) + 270 247 3.7783097709 102.8130357806 A2'' B2 (3) + 271 248 3.8077783202 103.6149157733 E'' B2 (3) + 272 288 3.8077783202 103.6149157733 E'' A2 (4) + 273 177 3.8435218132 104.5875456650 A2' B1 (2) + 274 104 3.8618502921 105.0862889311 E' A1 (1) + 275 178 3.8618502921 105.0862889312 E' B1 (2) + 276 105 3.9085704117 106.3576080198 A1' A1 (1) + 277 106 4.1524066141 112.9927284079 A1' A1 (1) + 278 249 4.1584700806 113.1577237196 A2'' B2 (3) + 279 179 4.1937579532 114.1179555514 E' B1 (2) + 280 107 4.1937579532 114.1179555524 E' A1 (1) + 281 108 4.2862125642 116.6337734179 A1' A1 (1) + 282 250 4.3091796807 117.2587404311 E'' B2 (3) + 283 289 4.3091796807 117.2587404311 E'' A2 (4) + 284 109 4.6608431908 126.8279910332 A1' A1 (1) + 285 180 4.6667276931 126.9881164800 A2' B1 (2) + 286 181 4.7555911630 129.4062144290 E' B1 (2) + 287 110 4.7555911631 129.4062144326 E' A1 (1) + 288 111 4.9271102573 134.0734862645 A1' A1 (1) + 289 251 4.9768603740 135.4272557641 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 71.65/ 24.14 seconds. +--executable xvscf finished with status 0 in 24.16 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250609 AO integrals were read. + 17919381 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041388 AO integrals were read. + 34238258 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731300 AO integrals were read. + 66570051 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855376 AO integrals were read. + 49657894 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5296040 1 136 0.5812350 2 + 2 -1.5071376 1 137 0.6112995 2 + 3 -1.5069283 1 138 0.6762460 2 + 4 -0.8706613 1 139 0.6926212 2 + 5 -0.8119978 1 140 0.7716453 2 + 6 -0.8111069 1 141 0.8524861 2 + 7 -0.7329674 1 142 0.9408977 2 + 8 -0.6687356 1 143 1.0233889 2 + 9 -0.6468735 1 144 1.0320519 2 + 10 -0.6261328 1 145 1.0795075 2 + 11 -0.6104435 1 146 1.1634730 2 + 12 -0.3522986 1 147 1.1852417 2 + 13 -1.5069283 2 148 1.1915858 2 + 14 -0.8119978 2 149 1.2976481 2 + 15 -0.6687356 2 150 1.3915722 2 + 16 -0.6468735 2 151 1.4378599 2 + 17 -0.6354177 2 152 1.4649720 2 + 18 -0.6261328 2 153 1.5514819 2 + 19 -0.3522986 2 154 1.5664302 2 + 20 -1.5295073 3 155 1.6346067 2 + 21 -0.8312717 3 156 1.7006915 2 + 22 -0.6719746 3 157 1.7490861 2 + 23 -0.6705572 3 158 1.8764161 2 + 24 -0.6286516 3 159 1.8815850 2 + 25 -0.6040503 3 160 1.9662641 2 + 26 -0.4865771 3 161 2.0063575 2 + 27 -0.6719746 4 162 2.3313512 2 + 28 -0.6286516 4 163 2.3883226 2 + 29 -0.4865771 4 164 2.5617483 2 + 30 0.0215927 1 165 2.6428626 2 + 31 0.0301171 1 166 2.7675857 2 + 32 0.0798178 1 167 3.1310019 2 + 33 0.0817269 1 168 3.6146895 2 + 34 0.0910234 1 169 3.6700461 2 + 35 0.1085469 1 170 3.6951886 2 + 36 0.1221885 1 171 3.7773637 2 + 37 0.1354553 1 172 3.8435218 2 + 38 0.1362989 1 173 3.8618503 2 + 39 0.1434437 1 174 4.1937580 2 + 40 0.1749782 1 175 4.6667277 2 + 41 0.1794852 1 176 4.7555912 2 + 42 0.2208468 1 177 0.0288275 3 + 43 0.2327545 1 178 0.0797470 3 + 44 0.2483700 1 179 0.0992470 3 + 45 0.2535381 1 180 0.1003198 3 + 46 0.2976027 1 181 0.1292194 3 + 47 0.3158701 1 182 0.1294065 3 + 48 0.3397223 1 183 0.1438535 3 + 49 0.3451678 1 184 0.1829107 3 + 50 0.3515560 1 185 0.2042158 3 + 51 0.3843556 1 186 0.2069313 3 + 52 0.4176149 1 187 0.2747431 3 + 53 0.4611049 1 188 0.3179179 3 + 54 0.4861588 1 189 0.3466062 3 + 55 0.5002595 1 190 0.3537720 3 + 56 0.5115795 1 191 0.3680592 3 + 57 0.5569534 1 192 0.4192886 3 + 58 0.5812350 1 193 0.5072172 3 + 59 0.6112995 1 194 0.5113313 3 + 60 0.6218400 1 195 0.5908009 3 + 61 0.6765578 1 196 0.6081252 3 + 62 0.6926212 1 197 0.6762809 3 + 63 0.7408294 1 198 0.7262563 3 + 64 0.7716453 1 199 0.7855485 3 + 65 0.8524861 1 200 0.7936756 3 + 66 0.8684852 1 201 0.8875089 3 + 67 0.9164552 1 202 0.9561585 3 + 68 0.9408977 1 203 1.1034393 3 + 69 0.9487450 1 204 1.1135649 3 + 70 1.0233889 1 205 1.1499895 3 + 71 1.0795075 1 206 1.2022433 3 + 72 1.0978138 1 207 1.2536735 3 + 73 1.1574754 1 208 1.2803404 3 + 74 1.1634730 1 209 1.3204643 3 + 75 1.1852417 1 210 1.3523698 3 + 76 1.2976481 1 211 1.3671021 3 + 77 1.3557330 1 212 1.4348320 3 + 78 1.3915722 1 213 1.4911139 3 + 79 1.4185547 1 214 1.6772224 3 + 80 1.4378599 1 215 1.7283781 3 + 81 1.4649720 1 216 1.7384110 3 + 82 1.5054439 1 217 1.7645062 3 + 83 1.5514819 1 218 1.8460407 3 + 84 1.5946778 1 219 1.9185302 3 + 85 1.6346067 1 220 2.0449929 3 + 86 1.6974029 1 221 2.1001703 3 + 87 1.7006915 1 222 2.1896124 3 + 88 1.7490861 1 223 2.3341241 3 + 89 1.8779133 1 224 2.7546125 3 + 90 1.8815850 1 225 2.8078167 3 + 91 1.9662641 1 226 2.9559610 3 + 92 2.0063575 1 227 3.2990422 3 + 93 2.1634874 1 228 3.6210210 3 + 94 2.2684482 1 229 3.6670371 3 + 95 2.3313513 1 230 3.7310265 3 + 96 2.3883226 1 231 3.7783098 3 + 97 2.4782374 1 232 3.8077783 3 + 98 2.5617483 1 233 4.1584701 3 + 99 2.7675857 1 234 4.3091797 3 + 100 2.9409809 1 235 4.9768604 3 + 101 3.1005864 1 236 0.0797470 4 + 102 3.1310019 1 237 0.0992470 4 + 103 3.1790624 1 238 0.1438535 4 + 104 3.2606054 1 239 0.1829107 4 + 105 3.6146895 1 240 0.2042158 4 + 106 3.6700461 1 241 0.3466062 4 + 107 3.6951886 1 242 0.3680592 4 + 108 3.7227152 1 243 0.4192886 4 + 109 3.7773637 1 244 0.4922789 4 + 110 3.8618503 1 245 0.5113313 4 + 111 3.9085704 1 246 0.6081252 4 + 112 4.1524066 1 247 0.7262563 4 + 113 4.1937580 1 248 0.7936756 4 + 114 4.2862126 1 249 0.9561585 4 + 115 4.6608432 1 250 1.1135649 4 + 116 4.7555912 1 251 1.1265752 4 + 117 4.9271103 1 252 1.2022433 4 + 118 0.0301171 2 253 1.2536735 4 + 119 0.0798178 2 254 1.2803404 4 + 120 0.1085469 2 255 1.3523698 4 + 121 0.1221885 2 256 1.4911139 4 + 122 0.1276989 2 257 1.6446737 4 + 123 0.1354553 2 258 1.6772224 4 + 124 0.1434437 2 259 1.7283781 4 + 125 0.1509497 2 260 1.7645062 4 + 126 0.1794852 2 261 1.8460407 4 + 127 0.2327545 2 262 2.0449929 4 + 128 0.2535381 2 263 2.1896124 4 + 129 0.3158701 2 264 2.8078167 4 + 130 0.3397223 2 265 3.5937343 4 + 131 0.3559446 2 266 3.6210210 4 + 132 0.3843556 2 267 3.6670371 4 + 133 0.4611049 2 268 3.7310265 4 + 134 0.5002595 2 269 3.8077783 4 + 135 0.5569534 2 270 4.3091797 4 +------------------------------------------------------------------------ + -1.5296040251680643 -1.5071376030874926 -1.5069283113552041 -0.87066133239191634 -0.81199779727888211 -0.81110687418318972 -0.73296737526011269 -0.66873560691399969 -0.64687353270489600 -0.62613279292089741 -0.61044352959298309 -0.35229858800004482 -1.5069283113553933 -0.81199779727904997 -0.66873560691402689 -0.64687353270478831 -0.63541767994751230 -0.62613279292073443 -0.35229858799952396 -1.5295072899646018 -0.83127174910153556 -0.67197460323691283 -0.67055722632518422 -0.62865164014702890 -0.60405032688252780 -0.48657706633620057 -0.67197460323688429 -0.62865164014695718 -0.48657706633648712 2.1592716662747147E-002 3.0117119905656676E-002 7.9817782403602489E-002 8.1726893315373833E-002 9.1023422587514988E-002 0.10854686825126790 0.12218850536361399 0.13545529203819212 0.13629888548130939 0.14344374835618454 0.17497820113760473 0.17948517584194648 0.22084677412206838 0.23275447472844837 0.24836999488296096 0.25353814842412814 0.29760272258198389 0.31587006759817127 0.33972227067661831 0.34516779585037816 0.35155601974296424 0.38435561901200638 0.41761488691208698 0.46110485898686276 0.48615877120391787 0.50025952864214807 0.51157951246127098 0.55695342492899091 0.58123495533394320 0.61129949166630104 0.62183999059419026 0.67655784917106498 0.69262121006314969 0.74082942335423307 0.77164528434909030 0.85248614912665610 0.86848515139851334 0.91645519895448080 0.94089767349814823 0.94874502267365957 1.0233888728248786 1.0795075221528041 1.0978138418117660 1.1574753587475270 1.1634729864543278 1.1852416597790665 1.2976481064508210 1.3557329643833065 1.3915722013271570 1.4185547211664591 1.4378599136657924 1.4649719636082994 1.5054438715504030 1.5514818593244404 1.5946777970848796 1.6346066879060852 1.6974029137383471 1.7006915339676081 1.7490861454125055 1.8779132828067433 1.8815849853670921 1.9662641050470955 2.0063574874192995 2.1634873671704873 2.2684482454673094 2.3313512504235652 2.3883225798883605 2.4782374209478295 2.5617483144428594 2.7675856879740159 2.9409808747254744 3.1005864246377999 3.1310018883362103 3.1790623955604298 3.2606054344400213 3.6146895037888971 3.6700461332755436 3.6951886135144938 3.7227151994117809 3.7773636615146082 3.8618502920761886 3.9085704117405813 4.1524066140596050 4.1937579532388343 4.2862125641854583 4.6608431908381194 4.7555911630955370 4.9271102572640393 3.0117119903707464E-002 7.9817782419405708E-002 0.10854686822622554 0.12218850536085847 0.12769894064103279 0.13545529207142973 0.14344374834413121 0.15094971508590910 0.17948517574151587 0.23275447485111703 0.25353814824823123 0.31587006744106860 0.33972227069855288 0.35594458864449902 0.38435561878906960 0.46110485895034797 0.50025952841847987 0.55695342492237476 0.58123495514709178 0.61129949156625496 0.67624598841897876 0.69262121011768285 0.77164528415496048 0.85248614897905617 0.94089767347580022 1.0233888727983405 1.0320519160439277 1.0795075218307169 1.1634729864416131 1.1852416595915927 1.1915858228509129 1.2976481064704815 1.3915722013302083 1.4378599136770673 1.4649719632592164 1.5514818593300861 1.5664302218432777 1.6346066878908463 1.7006915339945472 1.7490861453827906 1.8764160777297456 1.8815849851481301 1.9662641048510805 2.0063574874095593 2.3313512482756340 2.3883225797792837 2.5617483135998174 2.6428625678934408 2.7675856875091815 3.1310018882973161 3.6146895037774431 3.6700461332176486 3.6951886134765877 3.7773636614798436 3.8435218131898643 3.8618502920791715 4.1937579532035381 4.6667276930868207 4.7555911629625580 2.8827513017956451E-002 7.9747048241394725E-002 9.9246969616925584E-002 0.10031981894181245 0.12921944603710747 0.12940651042125645 0.14385351788872391 0.18291072276847525 0.20421577681590689 0.20693130941466450 0.27474310413851677 0.31791793953867331 0.34660623458509415 0.35377204650218852 0.36805920112786411 0.41928860581201721 0.50721715337731033 0.51133129568285518 0.59080088942908549 0.60812516497105429 0.67628089525953339 0.72625631755480713 0.78554853454048146 0.79367564964086423 0.88750887670965328 0.95615854823258117 1.1034393445964663 1.1135649396130498 1.1499894831347361 1.2022433218273398 1.2536735388092726 1.2803403514655716 1.3204642649290208 1.3523697790480425 1.3671021137761905 1.4348319783131436 1.4911138887658206 1.6772224369416613 1.7283780970241973 1.7384110169984524 1.7645061659163783 1.8460406884683960 1.9185302013494321 2.0449929391181421 2.1001703062495407 2.1896123805781946 2.3341241284149974 2.7546124878227563 2.8078167460013099 2.9559610406990204 3.2990421638611811 3.6210210279628994 3.6670371162602513 3.7310264999630580 3.7783097709231952 3.8077783202038531 4.1584700805635819 4.3091796807026688 4.9768603739597443 7.9747048241331525E-002 9.9246969610479671E-002 0.14385351789079495 0.18291072276186973 0.20421577680087930 0.34660623456741135 0.36805920111587809 0.41928860578397764 0.49227886365089069 0.51133129567421076 0.60812516496997138 0.72625631754916176 0.79367564963546078 0.95615854823159341 1.1135649396046756 1.1265751787283582 1.2022433218255044 1.2536735388012323 1.2803403514648639 1.3523697790447029 1.4911138887752153 1.6446736891256617 1.6772224369426127 1.7283780970258595 1.7645061659173769 1.8460406884686358 2.0449929391218338 2.1896123805790357 2.8078167460024899 3.5937343243179054 3.6210210279627821 3.6670371162601021 3.7310264999614287 3.8077783202047675 4.3091796807045482 + @CHECKOUT-I, Total execution time (CPU/WALL): 649.11/ 99.93 seconds. +--executable xvtran finished with status 0 in 100.02 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893365 + PPPH 51314825 + PPHH 6165956 + PHPH 3213632 + PHHH 773156 + HHHH 24650 + + TOTAL 168385584 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.011467247472 a.u. + E2(AA) = -0.351724140811 a.u. + E2(AB) = -1.557406421226 a.u. + E2(TOT) = -2.260854702848 a.u. + Total MP2 energy = -1828.272321950319 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 37 37]-0.05536 [ 19 19 123 123]-0.05536 [ 26 26 178 178]-0.04775 +[ 29 29 236 236]-0.04775 [ 29 12 236 37] 0.04111 [ 12 29 37 236] 0.04111 +[ 26 19 178 123] 0.04111 [ 19 26 123 178] 0.04111 [ 29 26 236 178]-0.04098 +[ 26 29 178 236]-0.04098 [ 19 12 123 37]-0.03929 [ 12 19 37 123]-0.03929 +[ 26 12 178 37] 0.03807 [ 12 26 37 178] 0.03807 [ 29 19 236 123] 0.03807 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7769815307. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 28.03/ 21.38 seconds. +--executable xintprc finished with status 0 in 21.57 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.260854702848 a.u. + The total correlation energy is -1.775267860198 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10747814E+00. + Largest element of DIIS residual : -0.10747814E+00. + The total correlation energy is -2.224956379365 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11458908E+00. + Largest element of DIIS residual : -0.42993843E-01. + The total correlation energy is -2.025390640442 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.43999639E-01. + Largest element of DIIS residual : -0.17573746E-01. + The total correlation energy is -2.029789012419 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17460695E-01. + Largest element of DIIS residual : -0.97279231E-02. + The total correlation energy is -2.056114753868 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50389166E-02. + Largest element of DIIS residual : -0.45504807E-02. + The total correlation energy is -2.056739736933 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40069035E-02. + Largest element of DIIS residual : -0.25998268E-02. + The total correlation energy is -2.056048717800 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14744371E-02. + Largest element of DIIS residual : -0.78040043E-03. + The total correlation energy is -2.057245568082 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.54360136E-03. + Largest element of DIIS residual : -0.41637476E-03. + The total correlation energy is -2.056955179766 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.38182399E-03. + Largest element of DIIS residual : -0.17561313E-03. + The total correlation energy is -2.056838656933 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23409000E-03. + Largest element of DIIS residual : -0.63884173E-04. + The total correlation energy is -2.056934988576 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.55808900E-04. + Largest element of DIIS residual : 0.45174254E-04. + The total correlation energy is -2.056892073303 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.44305582E-04. + Largest element of DIIS residual : -0.40236581E-04. + The total correlation energy is -2.056904841337 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20292013E-04. + Largest element of DIIS residual : 0.15552299E-04. + The total correlation energy is -2.056914581309 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.19599127E-04. + Largest element of DIIS residual : 0.10407496E-04. + The total correlation energy is -2.056909389797 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.64242929E-05. + Largest element of DIIS residual : 0.56409411E-05. + The total correlation energy is -2.056909144375 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.52753898E-05. + Largest element of DIIS residual : 0.46048542E-05. + The total correlation energy is -2.056910096618 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.31494748E-05. + Largest element of DIIS residual : 0.27074254E-05. + The total correlation energy is -2.056907087913 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10066494E-05. + Largest element of DIIS residual : 0.15122404E-05. + The total correlation energy is -2.056908226553 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11712608E-05. + Largest element of DIIS residual : 0.94357230E-06. + The total correlation energy is -2.056907760491 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10920719E-05. + Largest element of DIIS residual : 0.67267141E-06. + The total correlation energy is -2.056907231502 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46506326E-06. + Largest element of DIIS residual : 0.23685796E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.056907124677 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13209 [ 26 178 ]-0.10365 [ 29 236 ]-0.10365 +[ 29 237 ]-0.06822 [ 26 179 ]-0.06822 [ 11 42 ] 0.06508 +[ 22 178 ]-0.05798 [ 27 236 ]-0.05798 [ 17 122 ] 0.04990 +[ 11 49 ]-0.04819 [ 27 237 ]-0.03899 [ 22 179 ]-0.03899 +[ 15 121 ] 0.03511 [ 8 36 ] 0.03511 [ 11 63 ] 0.03339 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3116880640. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 178 178]-0.04070 [ 29 29 236 236]-0.04070 [ 12 12 37 37]-0.03896 +[ 19 19 123 123]-0.03896 [ 26 11 178 46] 0.03019 [ 11 26 46 178] 0.03019 +[ 29 11 236 46] 0.03019 [ 11 29 46 236] 0.03019 [ 29 26 236 178]-0.02768 +[ 26 29 178 236]-0.02768 [ 17 17 122 122]-0.02726 [ 29 29 237 236]-0.02712 +[ 29 29 236 237]-0.02712 [ 26 26 179 178]-0.02712 [ 26 26 178 179]-0.02712 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7502765161. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.260854702848 -1828.272321950319 DIIS + 1 -1.775267860198 -1827.786735107669 DIIS + 2 -2.224956379365 -1828.236423626837 DIIS + 3 -2.025390640442 -1828.036857887913 DIIS + 4 -2.029789012419 -1828.041256259891 DIIS + 5 -2.056114753868 -1828.067582001339 DIIS + 6 -2.056739736933 -1828.068206984404 DIIS + 7 -2.056048717800 -1828.067515965271 DIIS + 8 -2.057245568082 -1828.068712815554 DIIS + 9 -2.056955179766 -1828.068422427238 DIIS + 10 -2.056838656933 -1828.068305904404 DIIS + 11 -2.056934988576 -1828.068402236047 DIIS + 12 -2.056892073303 -1828.068359320775 DIIS + 13 -2.056904841337 -1828.068372088808 DIIS + 14 -2.056914581309 -1828.068381828781 DIIS + 15 -2.056909389797 -1828.068376637269 DIIS + 16 -2.056909144375 -1828.068376391846 DIIS + 17 -2.056910096618 -1828.068377344089 DIIS + 18 -2.056907087913 -1828.068374335384 DIIS + 19 -2.056908226553 -1828.068375474024 DIIS + 20 -2.056907760491 -1828.068375007963 DIIS + 21 -2.056907124677 -1828.068374372148 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068374372148 + E(CCSD + T(CCSD)) = -1828.239629285951 + E(CCSD(T)) = -1828.201466124143 + @CHECKOUT-I, Total execution time (CPU/WALL): 214843.37/ 6817.43 seconds. +--executable xvcc finished with status 0 in 6817.52 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.62952101E-01. + Largest element of DIIS residual : 0.62952101E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.60007817E-01. + Largest element of DIIS residual : 0.95672485E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.94168629E-02. + Largest element of DIIS residual : 0.24205774E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22214334E-02. + Largest element of DIIS residual : 0.15522621E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12259407E-02. + Largest element of DIIS residual : 0.71282813E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72394979E-03. + Largest element of DIIS residual : 0.54272438E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35181868E-03. + Largest element of DIIS residual : 0.23322920E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18311335E-03. + Largest element of DIIS residual : 0.11924417E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.95298762E-04. + Largest element of DIIS residual : 0.67279006E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40119277E-04. + Largest element of DIIS residual : 0.26523094E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22248610E-04. + Largest element of DIIS residual : 0.13277798E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.82434659E-05. + Largest element of DIIS residual : 0.51363626E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.56930300E-05. + Largest element of DIIS residual : 0.33342544E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.22868445E-05. + Largest element of DIIS residual : -0.21051422E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17385227E-05. + Largest element of DIIS residual : 0.12468376E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.89532857E-06. + Largest element of DIIS residual : 0.65841712E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5307.40/ 247.79 seconds. +--executable xlambda finished with status 0 in 247.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.011467247471501 0.0000000000D+00 + + + calling reload -8978367186364 -8978367186653 -8978367090916 -8978367007395 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000583 + E(SCF)= -1826.011467247471501 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3773027803 -7112.4379980125 A1' A1 (1) + 2 2 -31.9544294207 -869.5242302959 A1' A1 (1) + 3 182 -27.4401244162 -746.6837460317 A2'' B2 (3) + 4 3 -27.4293841503 -746.3914885394 E' A1 (1) + 5 112 -27.4293841503 -746.3914885393 E' B1 (2) + 6 183 -20.6955123259 -563.1535205598 E B2 (3) + 7 4 -20.6955116215 -563.1535013914 E A1 (1) + 8 5 -20.6721494451 -562.5177842538 A1 (1) + 9 6 -20.6721492330 -562.5177784816 A1 (1) + 10 113 -20.6721492330 -562.5177784816 B1 (2) + 11 184 -11.4190758788 -310.7288518126 E B2 (3) + 12 7 -11.4190735894 -310.7287895138 E A1 (1) + 13 8 -11.4040887977 -310.3210326024 A1 (1) + 14 114 -11.4040841878 -310.3209071603 B1 (2) + 15 9 -11.4040841878 -310.3209071603 A1 (1) + 16 10 -4.1383331822 -112.6097708574 A1' A1 (1) + 17 185 -2.7272659693 -74.2126799241 A2'' B2 (3) + 18 11 -2.7144043313 -73.8626969619 E' A1 (1) + 19 115 -2.7144043313 -73.8626969619 E' B1 (2) + 20 12 -1.5296040252 -41.6226415790 A1' A1 (1) + 21 186 -1.5295072900 -41.6200092803 A2'' B2 (3) + 22 13 -1.5071376031 -41.0112991542 A1' A1 (1) + 23 116 -1.5069283114 -41.0056040366 E' B1 (2) + 24 14 -1.5069283114 -41.0056040366 E' A1 (1) + 25 15 -0.8706613324 -23.6918993273 A1' A1 (1) + 26 187 -0.8312717491 -22.6200542744 A2'' B2 (3) + 27 117 -0.8119977973 -22.0955833817 E' B1 (2) + 28 16 -0.8119977973 -22.0955833817 E' A1 (1) + 29 17 -0.8111068742 -22.0713401318 A1' A1 (1) + 30 18 -0.7329673753 -19.9450562679 A1' A1 (1) + 31 188 -0.6719746032 -18.2853585637 E'' B2 (3) + 32 252 -0.6719746032 -18.2853585637 E'' A2 (4) + 33 189 -0.6705572263 -18.2467897772 A2'' B2 (3) + 34 118 -0.6687356069 -18.1972209930 E' B1 (2) + 35 19 -0.6687356069 -18.1972209930 E' A1 (1) + 36 20 -0.6468735327 -17.6023237097 E' A1 (1) + 37 119 -0.6468735327 -17.6023237097 E' B1 (2) + 38 120 -0.6354176799 -17.2905941082 A2' B1 (2) + 39 190 -0.6286516401 -17.1064808051 E'' B2 (3) + 40 253 -0.6286516401 -17.1064808051 E'' A2 (4) + 41 21 -0.6261327929 -17.0379394875 E' A1 (1) + 42 121 -0.6261327929 -17.0379394875 E' B1 (2) + 43 22 -0.6104435296 -16.6110129278 A1' A1 (1) + 44 191 -0.6040503269 -16.4370450377 A2'' B2 (3) + 45 254 -0.4865770663 -13.2404351057 E'' A2 (4) + 46 192 -0.4865770663 -13.2404351057 E'' B2 (3) + 47 23 -0.3522985880 -9.5865319493 E' A1 (1) + 48 122 -0.3522985880 -9.5865319493 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215927167 0.5875676918 A1' A1 (1) + 50 193 0.0288275130 0.7844365092 A2'' B2 (3) + 51 123 0.0301171199 0.8195284966 E' B1 (2) + 52 25 0.0301171199 0.8195284967 E' A1 (1) + 53 255 0.0797470482 2.1700275047 E'' A2 (4) + 54 194 0.0797470482 2.1700275047 E'' B2 (3) + 55 26 0.0798177824 2.1719522791 E' A1 (1) + 56 124 0.0798177824 2.1719522796 E' B1 (2) + 57 27 0.0817268933 2.2239018281 A1' A1 (1) + 58 28 0.0910234226 2.4768732504 A1' A1 (1) + 59 256 0.0992469696 2.7006473414 E'' A2 (4) + 60 195 0.0992469696 2.7006473415 E'' B2 (3) + 61 196 0.1003198189 2.7298410558 A2'' B2 (3) + 62 125 0.1085468682 2.9537104482 E' B1 (2) + 63 29 0.1085468683 2.9537104489 E' A1 (1) + 64 126 0.1221885054 3.3249182664 E' B1 (2) + 65 30 0.1221885054 3.3249182665 E' A1 (1) + 66 127 0.1276989406 3.4748648336 A2' B1 (2) + 67 197 0.1292194460 3.5162398889 A2'' B2 (3) + 68 198 0.1294065104 3.5213301695 A2'' B2 (3) + 69 31 0.1354552920 3.6859258852 E' A1 (1) + 70 128 0.1354552921 3.6859258861 E' B1 (2) + 71 32 0.1362988855 3.7088812298 A1' A1 (1) + 72 129 0.1434437483 3.9033028325 E' B1 (2) + 73 33 0.1434437484 3.9033028329 E' A1 (1) + 74 199 0.1438535179 3.9144532287 E'' B2 (3) + 75 257 0.1438535179 3.9144532288 E'' A2 (4) + 76 130 0.1509497151 4.1075505713 A2' B1 (2) + 77 34 0.1749782011 4.7613989178 A1' A1 (1) + 78 131 0.1794851757 4.8840399317 E' B1 (2) + 79 35 0.1794851758 4.8840399345 E' A1 (1) + 80 258 0.1829107228 4.9772538050 E'' A2 (4) + 81 200 0.1829107228 4.9772538052 E'' B2 (3) + 82 259 0.2042157768 5.5569937989 E'' A2 (4) + 83 201 0.2042157768 5.5569937993 E'' B2 (3) + 84 202 0.2069313094 5.6308871979 A2'' B2 (3) + 85 36 0.2208467741 6.0095462433 A1' A1 (1) + 86 37 0.2327544747 6.3335712499 E' A1 (1) + 87 132 0.2327544749 6.3335712532 E' B1 (2) + 88 38 0.2483699949 6.7584911558 A1' A1 (1) + 89 133 0.2535381482 6.8991237585 E' B1 (2) + 90 39 0.2535381484 6.8991237633 E' A1 (1) + 91 203 0.2747431041 7.4761399432 A2'' B2 (3) + 92 40 0.2976027226 8.0981817851 A1' A1 (1) + 93 134 0.3158700674 8.5952615097 E' B1 (2) + 94 41 0.3158700676 8.5952615140 E' A1 (1) + 95 204 0.3179179395 8.6509869425 A2'' B2 (3) + 96 42 0.3397222707 9.2443129569 E' A1 (1) + 97 135 0.3397222707 9.2443129575 E' B1 (2) + 98 43 0.3451677959 9.3924932302 A1' A1 (1) + 99 260 0.3466062346 9.4316351376 E'' A2 (4) + 100 205 0.3466062346 9.4316351381 E'' B2 (3) + 101 44 0.3515560197 9.5663256398 A1' A1 (1) + 102 206 0.3537720465 9.6266267936 A2'' B2 (3) + 103 136 0.3559445886 9.6857446708 A2' B1 (2) + 104 261 0.3680592011 10.0154000355 E'' A2 (4) + 105 207 0.3680592011 10.0154000358 E'' B2 (3) + 106 137 0.3843556188 10.4588481048 E' B1 (2) + 107 45 0.3843556190 10.4588481109 E' A1 (1) + 108 46 0.4176148869 11.3638788013 A1' A1 (1) + 109 262 0.4192886058 11.4094230072 E'' A2 (4) + 110 208 0.4192886058 11.4094230080 E'' B2 (3) + 111 138 0.4611048590 12.5473011045 E' B1 (2) + 112 47 0.4611048590 12.5473011055 E' A1 (1) + 113 48 0.4861587712 13.2290527165 A1' A1 (1) + 114 263 0.4922788637 13.3955888985 A1'' A2 (4) + 115 139 0.5002595284 13.6127538273 E' B1 (2) + 116 49 0.5002595286 13.6127538334 E' A1 (1) + 117 209 0.5072171534 13.8020804276 A2'' B2 (3) + 118 264 0.5113312957 13.9140319310 E'' A2 (4) + 119 210 0.5113312957 13.9140319312 E'' B2 (3) + 120 50 0.5115795125 13.9207862532 A1' A1 (1) + 121 140 0.5569534249 15.1554731815 E' B1 (2) + 122 51 0.5569534249 15.1554731817 E' A1 (1) + 123 141 0.5812349551 15.8162072100 E' B1 (2) + 124 52 0.5812349553 15.8162072151 E' A1 (1) + 125 211 0.5908008894 16.0765095153 A2'' B2 (3) + 126 265 0.6081251650 16.5479270192 E'' A2 (4) + 127 212 0.6081251650 16.5479270192 E'' B2 (3) + 128 142 0.6112994916 16.6343048372 E' B1 (2) + 129 53 0.6112994917 16.6343048400 E' A1 (1) + 130 54 0.6218399906 16.9211263975 A1' A1 (1) + 131 143 0.6762459884 18.4015888636 A2' B1 (2) + 132 213 0.6762808953 18.4025387270 A2'' B2 (3) + 133 55 0.6765578492 18.4100750261 A1' A1 (1) + 134 56 0.6926212101 18.8471812980 E' A1 (1) + 135 144 0.6926212101 18.8471812995 E' B1 (2) + 136 266 0.7262563175 19.7624391035 E'' A2 (4) + 137 214 0.7262563176 19.7624391037 E'' B2 (3) + 138 57 0.7408294234 20.1589934729 A1' A1 (1) + 139 145 0.7716452842 20.9975356759 E' B1 (2) + 140 58 0.7716452843 20.9975356812 E' A1 (1) + 141 215 0.7855485345 21.3758623527 A2'' B2 (3) + 142 267 0.7936756496 21.5970123975 E'' A2 (4) + 143 216 0.7936756496 21.5970123976 E'' B2 (3) + 144 146 0.8524861490 23.1973274431 E' B1 (2) + 145 59 0.8524861491 23.1973274471 E' A1 (1) + 146 60 0.8684851514 23.6326824319 A1' A1 (1) + 147 217 0.8875088767 24.1503443150 A2'' B2 (3) + 148 61 0.9164551990 24.9380137877 A1' A1 (1) + 149 147 0.9408976735 25.6031273331 E' B1 (2) + 150 62 0.9408976735 25.6031273337 E' A1 (1) + 151 63 0.9487450227 25.8166645608 A1' A1 (1) + 152 268 0.9561585482 26.0183968471 E'' A2 (4) + 153 218 0.9561585482 26.0183968471 E'' B2 (3) + 154 148 1.0233888728 27.8478269850 E' B1 (2) + 155 64 1.0233888728 27.8478269857 E' A1 (1) + 156 149 1.0320519160 28.0835603762 A2' B1 (2) + 157 150 1.0795075218 29.3748930597 E' B1 (2) + 158 65 1.0795075222 29.3748930685 E' A1 (1) + 159 66 1.0978138418 29.8730333514 A1' A1 (1) + 160 219 1.1034393446 30.0261110645 A2'' B2 (3) + 161 269 1.1135649396 30.3016425124 E'' A2 (4) + 162 220 1.1135649396 30.3016425126 E'' B2 (3) + 163 270 1.1265751787 30.6556691173 A1'' A2 (4) + 164 221 1.1499894831 31.2928047315 A2'' B2 (3) + 165 67 1.1574753587 31.4965057629 A1' A1 (1) + 166 151 1.1634729864 31.6597095096 E' B1 (2) + 167 68 1.1634729865 31.6597095100 E' A1 (1) + 168 152 1.1852416596 32.2520652208 E' B1 (2) + 169 69 1.1852416598 32.2520652259 E' A1 (1) + 170 153 1.1915858229 32.4246986796 A2' B1 (2) + 171 271 1.2022433218 32.7147039703 E'' A2 (4) + 172 222 1.2022433218 32.7147039703 E'' B2 (3) + 173 272 1.2536735388 34.1141913228 E'' A2 (4) + 174 223 1.2536735388 34.1141913230 E'' B2 (3) + 175 273 1.2803403515 34.8398321862 E'' A2 (4) + 176 224 1.2803403515 34.8398321862 E'' B2 (3) + 177 70 1.2976481065 35.3108001429 E' A1 (1) + 178 154 1.2976481065 35.3108001435 E' B1 (2) + 179 225 1.3204642649 35.9316593790 A2'' B2 (3) + 180 274 1.3523697790 36.7998525562 E'' A2 (4) + 181 226 1.3523697790 36.7998525562 E'' B2 (3) + 182 71 1.3557329644 36.8913694819 A1' A1 (1) + 183 227 1.3671021138 37.2007397649 A2'' B2 (3) + 184 72 1.3915722013 37.8666046991 E' A1 (1) + 185 155 1.3915722013 37.8666046992 E' B1 (2) + 186 73 1.4185547212 38.6008363915 A1' A1 (1) + 187 228 1.4348319783 39.0437630765 A2'' B2 (3) + 188 74 1.4378599137 39.1261573863 E' A1 (1) + 189 156 1.4378599137 39.1261573866 E' B1 (2) + 190 157 1.4649719633 39.8639137625 E' B1 (2) + 191 75 1.4649719636 39.8639137720 E' A1 (1) + 192 229 1.4911138888 40.5752717203 E'' B2 (3) + 193 275 1.4911138888 40.5752717205 E'' A2 (4) + 194 76 1.5054438716 40.9652103759 A1' A1 (1) + 195 77 1.5514818593 42.2179677122 E' A1 (1) + 196 158 1.5514818593 42.2179677124 E' B1 (2) + 197 159 1.5664302218 42.6247333359 A2' B1 (2) + 198 78 1.5946777971 43.3933889359 A1' A1 (1) + 199 160 1.6346066879 44.4799092924 E' B1 (2) + 200 79 1.6346066879 44.4799092928 E' A1 (1) + 201 276 1.6446736891 44.7538463227 A1'' A2 (4) + 202 230 1.6772224369 45.6395427787 E'' B2 (3) + 203 277 1.6772224369 45.6395427787 E'' A2 (4) + 204 80 1.6974029137 46.1886814700 A1' A1 (1) + 205 81 1.7006915340 46.2781693759 E' A1 (1) + 206 161 1.7006915340 46.2781693767 E' B1 (2) + 207 231 1.7283780970 47.0315590583 E'' B2 (3) + 208 278 1.7283780970 47.0315590583 E'' A2 (4) + 209 232 1.7384110170 47.3045686903 A2'' B2 (3) + 210 162 1.7490861454 47.5950537016 E' B1 (2) + 211 82 1.7490861454 47.5950537024 E' A1 (1) + 212 233 1.7645061659 48.0146537924 E'' B2 (3) + 213 279 1.7645061659 48.0146537924 E'' A2 (4) + 214 234 1.8460406885 50.2333209459 E'' B2 (3) + 215 280 1.8460406885 50.2333209459 E'' A2 (4) + 216 163 1.8764160777 51.0598773090 A2' B1 (2) + 217 83 1.8779132828 51.1006183304 A1' A1 (1) + 218 164 1.8815849851 51.2005304305 E' B1 (2) + 219 84 1.8815849854 51.2005304365 E' A1 (1) + 220 235 1.9185302013 52.2058608734 A2'' B2 (3) + 221 165 1.9662641049 53.5047664228 E' B1 (2) + 222 85 1.9662641050 53.5047664281 E' A1 (1) + 223 166 2.0063574874 54.5957628274 E' B1 (2) + 224 86 2.0063574874 54.5957628276 E' A1 (1) + 225 236 2.0449929391 55.6470869166 E'' B2 (3) + 226 281 2.0449929391 55.6470869167 E'' A2 (4) + 227 237 2.1001703062 57.1485394087 A2'' B2 (3) + 228 87 2.1634873672 58.8714842291 A1' A1 (1) + 229 238 2.1896123806 59.5823819853 E'' B2 (3) + 230 282 2.1896123806 59.5823819853 E'' A2 (4) + 231 88 2.2684482455 61.7276149305 A1' A1 (1) + 232 167 2.3313512483 63.4392926569 E' B1 (2) + 233 89 2.3313512504 63.4392927153 E' A1 (1) + 234 239 2.3341241284 63.5147465615 A2'' B2 (3) + 235 168 2.3883225798 64.9895614013 E' B1 (2) + 236 90 2.3883225799 64.9895614042 E' A1 (1) + 237 91 2.4782374209 67.4362686176 A1' A1 (1) + 238 169 2.5617483136 69.7087155357 E' B1 (2) + 239 92 2.5617483144 69.7087155586 E' A1 (1) + 240 170 2.6428625679 71.9159466085 A2' B1 (2) + 241 240 2.7546124878 74.9568165246 A2'' B2 (3) + 242 171 2.7675856875 75.3098352352 E' B1 (2) + 243 93 2.7675856880 75.3098352478 E' A1 (1) + 244 241 2.8078167460 76.4045779924 E'' B2 (3) + 245 283 2.8078167460 76.4045779924 E'' A2 (4) + 246 94 2.9409808747 80.0281581542 A1' A1 (1) + 247 242 2.9559610407 80.4357891939 A2'' B2 (3) + 248 95 3.1005864246 84.3712459657 A1' A1 (1) + 249 172 3.1310018883 85.1988928086 E' B1 (2) + 250 96 3.1310018883 85.1988928096 E' A1 (1) + 251 97 3.1790623956 86.5066856981 A1' A1 (1) + 252 98 3.2606054344 88.7255845927 A1' A1 (1) + 253 243 3.2990421639 89.7715011736 A2'' B2 (3) + 254 284 3.5937343243 97.7904825368 A1'' A2 (4) + 255 173 3.6146895038 98.3607019592 E' B1 (2) + 256 99 3.6146895038 98.3607019596 E' A1 (1) + 257 285 3.6210210280 98.5329914914 E'' A2 (4) + 258 244 3.6210210280 98.5329914914 E'' B2 (3) + 259 286 3.6670371163 99.7851529126 E'' A2 (4) + 260 245 3.6670371163 99.7851529126 E'' B2 (3) + 261 174 3.6700461332 99.8670324267 E' B1 (2) + 262 100 3.6700461333 99.8670324282 E' A1 (1) + 263 175 3.6951886135 100.5511940966 E' B1 (2) + 264 101 3.6951886135 100.5511940977 E' A1 (1) + 265 102 3.7227151994 101.3002305802 A1' A1 (1) + 266 287 3.7310265000 101.5263925660 E'' A2 (4) + 267 246 3.7310265000 101.5263925661 E'' B2 (3) + 268 176 3.7773636615 102.7872908338 E' B1 (2) + 269 103 3.7773636615 102.7872908347 E' A1 (1) + 270 247 3.7783097709 102.8130357806 A2'' B2 (3) + 271 248 3.8077783202 103.6149157733 E'' B2 (3) + 272 288 3.8077783202 103.6149157733 E'' A2 (4) + 273 177 3.8435218132 104.5875456650 A2' B1 (2) + 274 104 3.8618502921 105.0862889311 E' A1 (1) + 275 178 3.8618502921 105.0862889312 E' B1 (2) + 276 105 3.9085704117 106.3576080198 A1' A1 (1) + 277 106 4.1524066141 112.9927284079 A1' A1 (1) + 278 249 4.1584700806 113.1577237196 A2'' B2 (3) + 279 179 4.1937579532 114.1179555514 E' B1 (2) + 280 107 4.1937579532 114.1179555524 E' A1 (1) + 281 108 4.2862125642 116.6337734179 A1' A1 (1) + 282 250 4.3091796807 117.2587404311 E'' B2 (3) + 283 289 4.3091796807 117.2587404311 E'' A2 (4) + 284 109 4.6608431908 126.8279910332 A1' A1 (1) + 285 180 4.6667276931 126.9881164800 A2' B1 (2) + 286 181 4.7555911630 129.4062144290 E' B1 (2) + 287 110 4.7555911631 129.4062144326 E' A1 (1) + 288 111 4.9271102573 134.0734862645 A1' A1 (1) + 289 251 4.9768603740 135.4272557641 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 16.18/ 2.62 seconds. +--executable xvscf finished with status 0 in 2.65 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250609 AO integrals were read. + 25765948 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041388 AO integrals were read. + 45342706 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731300 AO integrals were read. + 88336757 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855376 AO integrals were read. + 61987216 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3773028 1 146 0.2327545 2 + 2 -31.9544294 1 147 0.2535381 2 + 3 -27.4293842 1 148 0.3158701 2 + 4 -20.6955116 1 149 0.3397223 2 + 5 -20.6721494 1 150 0.3559446 2 + 6 -20.6721492 1 151 0.3843556 2 + 7 -11.4190736 1 152 0.4611049 2 + 8 -11.4040888 1 153 0.5002595 2 + 9 -11.4040842 1 154 0.5569534 2 + 10 -4.1383332 1 155 0.5812350 2 + 11 -2.7144043 1 156 0.6112995 2 + 12 -1.5296040 1 157 0.6762460 2 + 13 -1.5071376 1 158 0.6926212 2 + 14 -1.5069283 1 159 0.7716453 2 + 15 -0.8706613 1 160 0.8524861 2 + 16 -0.8119978 1 161 0.9408977 2 + 17 -0.8111069 1 162 1.0233889 2 + 18 -0.7329674 1 163 1.0320519 2 + 19 -0.6687356 1 164 1.0795075 2 + 20 -0.6468735 1 165 1.1634730 2 + 21 -0.6261328 1 166 1.1852417 2 + 22 -0.6104435 1 167 1.1915858 2 + 23 -0.3522986 1 168 1.2976481 2 + 24 -27.4293842 2 169 1.3915722 2 + 25 -20.6721492 2 170 1.4378599 2 + 26 -11.4040842 2 171 1.4649720 2 + 27 -2.7144043 2 172 1.5514819 2 + 28 -1.5069283 2 173 1.5664302 2 + 29 -0.8119978 2 174 1.6346067 2 + 30 -0.6687356 2 175 1.7006915 2 + 31 -0.6468735 2 176 1.7490861 2 + 32 -0.6354177 2 177 1.8764161 2 + 33 -0.6261328 2 178 1.8815850 2 + 34 -0.3522986 2 179 1.9662641 2 + 35 -27.4401244 3 180 2.0063575 2 + 36 -20.6955123 3 181 2.3313512 2 + 37 -11.4190759 3 182 2.3883226 2 + 38 -2.7272660 3 183 2.5617483 2 + 39 -1.5295073 3 184 2.6428626 2 + 40 -0.8312717 3 185 2.7675857 2 + 41 -0.6719746 3 186 3.1310019 2 + 42 -0.6705572 3 187 3.6146895 2 + 43 -0.6286516 3 188 3.6700461 2 + 44 -0.6040503 3 189 3.6951886 2 + 45 -0.4865771 3 190 3.7773637 2 + 46 -0.6719746 4 191 3.8435218 2 + 47 -0.6286516 4 192 3.8618503 2 + 48 -0.4865771 4 193 4.1937580 2 + 49 0.0215927 1 194 4.6667277 2 + 50 0.0301171 1 195 4.7555912 2 + 51 0.0798178 1 196 0.0288275 3 + 52 0.0817269 1 197 0.0797470 3 + 53 0.0910234 1 198 0.0992470 3 + 54 0.1085469 1 199 0.1003198 3 + 55 0.1221885 1 200 0.1292194 3 + 56 0.1354553 1 201 0.1294065 3 + 57 0.1362989 1 202 0.1438535 3 + 58 0.1434437 1 203 0.1829107 3 + 59 0.1749782 1 204 0.2042158 3 + 60 0.1794852 1 205 0.2069313 3 + 61 0.2208468 1 206 0.2747431 3 + 62 0.2327545 1 207 0.3179179 3 + 63 0.2483700 1 208 0.3466062 3 + 64 0.2535381 1 209 0.3537720 3 + 65 0.2976027 1 210 0.3680592 3 + 66 0.3158701 1 211 0.4192886 3 + 67 0.3397223 1 212 0.5072172 3 + 68 0.3451678 1 213 0.5113313 3 + 69 0.3515560 1 214 0.5908009 3 + 70 0.3843556 1 215 0.6081252 3 + 71 0.4176149 1 216 0.6762809 3 + 72 0.4611049 1 217 0.7262563 3 + 73 0.4861588 1 218 0.7855485 3 + 74 0.5002595 1 219 0.7936756 3 + 75 0.5115795 1 220 0.8875089 3 + 76 0.5569534 1 221 0.9561585 3 + 77 0.5812350 1 222 1.1034393 3 + 78 0.6112995 1 223 1.1135649 3 + 79 0.6218400 1 224 1.1499895 3 + 80 0.6765578 1 225 1.2022433 3 + 81 0.6926212 1 226 1.2536735 3 + 82 0.7408294 1 227 1.2803404 3 + 83 0.7716453 1 228 1.3204643 3 + 84 0.8524861 1 229 1.3523698 3 + 85 0.8684852 1 230 1.3671021 3 + 86 0.9164552 1 231 1.4348320 3 + 87 0.9408977 1 232 1.4911139 3 + 88 0.9487450 1 233 1.6772224 3 + 89 1.0233889 1 234 1.7283781 3 + 90 1.0795075 1 235 1.7384110 3 + 91 1.0978138 1 236 1.7645062 3 + 92 1.1574754 1 237 1.8460407 3 + 93 1.1634730 1 238 1.9185302 3 + 94 1.1852417 1 239 2.0449929 3 + 95 1.2976481 1 240 2.1001703 3 + 96 1.3557330 1 241 2.1896124 3 + 97 1.3915722 1 242 2.3341241 3 + 98 1.4185547 1 243 2.7546125 3 + 99 1.4378599 1 244 2.8078167 3 + 100 1.4649720 1 245 2.9559610 3 + 101 1.5054439 1 246 3.2990422 3 + 102 1.5514819 1 247 3.6210210 3 + 103 1.5946778 1 248 3.6670371 3 + 104 1.6346067 1 249 3.7310265 3 + 105 1.6974029 1 250 3.7783098 3 + 106 1.7006915 1 251 3.8077783 3 + 107 1.7490861 1 252 4.1584701 3 + 108 1.8779133 1 253 4.3091797 3 + 109 1.8815850 1 254 4.9768604 3 + 110 1.9662641 1 255 0.0797470 4 + 111 2.0063575 1 256 0.0992470 4 + 112 2.1634874 1 257 0.1438535 4 + 113 2.2684482 1 258 0.1829107 4 + 114 2.3313513 1 259 0.2042158 4 + 115 2.3883226 1 260 0.3466062 4 + 116 2.4782374 1 261 0.3680592 4 + 117 2.5617483 1 262 0.4192886 4 + 118 2.7675857 1 263 0.4922789 4 + 119 2.9409809 1 264 0.5113313 4 + 120 3.1005864 1 265 0.6081252 4 + 121 3.1310019 1 266 0.7262563 4 + 122 3.1790624 1 267 0.7936756 4 + 123 3.2606054 1 268 0.9561585 4 + 124 3.6146895 1 269 1.1135649 4 + 125 3.6700461 1 270 1.1265752 4 + 126 3.6951886 1 271 1.2022433 4 + 127 3.7227152 1 272 1.2536735 4 + 128 3.7773637 1 273 1.2803404 4 + 129 3.8618503 1 274 1.3523698 4 + 130 3.9085704 1 275 1.4911139 4 + 131 4.1524066 1 276 1.6446737 4 + 132 4.1937580 1 277 1.6772224 4 + 133 4.2862126 1 278 1.7283781 4 + 134 4.6608432 1 279 1.7645062 4 + 135 4.7555912 1 280 1.8460407 4 + 136 4.9271103 1 281 2.0449929 4 + 137 0.0301171 2 282 2.1896124 4 + 138 0.0798178 2 283 2.8078167 4 + 139 0.1085469 2 284 3.5937343 4 + 140 0.1221885 2 285 3.6210210 4 + 141 0.1276989 2 286 3.6670371 4 + 142 0.1354553 2 287 3.7310265 4 + 143 0.1434437 2 288 3.8077783 4 + 144 0.1509497 2 289 4.3091797 4 + 145 0.1794852 2 +------------------------------------------------------------------------ + -261.37730278029363 -31.954429420736592 -27.429384150287810 -20.695511621485480 -20.672149445139194 -20.672149233015908 -11.419073589392905 -11.404088797718041 -11.404084187805546 -4.1383331821868321 -2.7144043313109423 -1.5296040251680643 -1.5071376030874926 -1.5069283113552041 -0.87066133239191634 -0.81199779727888211 -0.81110687418318972 -0.73296737526011269 -0.66873560691399969 -0.64687353270489600 -0.62613279292089741 -0.61044352959298309 -0.35229858800004482 -27.429384150287174 -20.672149233015666 -11.404084187805600 -2.7144043313107220 -1.5069283113553933 -0.81199779727904997 -0.66873560691402689 -0.64687353270478831 -0.63541767994751230 -0.62613279292073443 -0.35229858799952396 -27.440124416155243 -20.695512325913207 -11.419075878830991 -2.7272659692881964 -1.5295072899646018 -0.83127174910153556 -0.67197460323691283 -0.67055722632518422 -0.62865164014702890 -0.60405032688252780 -0.48657706633620057 -0.67197460323688429 -0.62865164014695718 -0.48657706633648712 2.1592716662747147E-002 3.0117119905656676E-002 7.9817782403602489E-002 8.1726893315373833E-002 9.1023422587514988E-002 0.10854686825126790 0.12218850536361399 0.13545529203819212 0.13629888548130939 0.14344374835618454 0.17497820113760473 0.17948517584194648 0.22084677412206838 0.23275447472844837 0.24836999488296096 0.25353814842412814 0.29760272258198389 0.31587006759817127 0.33972227067661831 0.34516779585037816 0.35155601974296424 0.38435561901200638 0.41761488691208698 0.46110485898686276 0.48615877120391787 0.50025952864214807 0.51157951246127098 0.55695342492899091 0.58123495533394320 0.61129949166630104 0.62183999059419026 0.67655784917106498 0.69262121006314969 0.74082942335423307 0.77164528434909030 0.85248614912665610 0.86848515139851334 0.91645519895448080 0.94089767349814823 0.94874502267365957 1.0233888728248786 1.0795075221528041 1.0978138418117660 1.1574753587475270 1.1634729864543278 1.1852416597790665 1.2976481064508210 1.3557329643833065 1.3915722013271570 1.4185547211664591 1.4378599136657924 1.4649719636082994 1.5054438715504030 1.5514818593244404 1.5946777970848796 1.6346066879060852 1.6974029137383471 1.7006915339676081 1.7490861454125055 1.8779132828067433 1.8815849853670921 1.9662641050470955 2.0063574874192995 2.1634873671704873 2.2684482454673094 2.3313512504235652 2.3883225798883605 2.4782374209478295 2.5617483144428594 2.7675856879740159 2.9409808747254744 3.1005864246377999 3.1310018883362103 3.1790623955604298 3.2606054344400213 3.6146895037888971 3.6700461332755436 3.6951886135144938 3.7227151994117809 3.7773636615146082 3.8618502920761886 3.9085704117405813 4.1524066140596050 4.1937579532388343 4.2862125641854583 4.6608431908381194 4.7555911630955370 4.9271102572640393 3.0117119903707464E-002 7.9817782419405708E-002 0.10854686822622554 0.12218850536085847 0.12769894064103279 0.13545529207142973 0.14344374834413121 0.15094971508590910 0.17948517574151587 0.23275447485111703 0.25353814824823123 0.31587006744106860 0.33972227069855288 0.35594458864449902 0.38435561878906960 0.46110485895034797 0.50025952841847987 0.55695342492237476 0.58123495514709178 0.61129949156625496 0.67624598841897876 0.69262121011768285 0.77164528415496048 0.85248614897905617 0.94089767347580022 1.0233888727983405 1.0320519160439277 1.0795075218307169 1.1634729864416131 1.1852416595915927 1.1915858228509129 1.2976481064704815 1.3915722013302083 1.4378599136770673 1.4649719632592164 1.5514818593300861 1.5664302218432777 1.6346066878908463 1.7006915339945472 1.7490861453827906 1.8764160777297456 1.8815849851481301 1.9662641048510805 2.0063574874095593 2.3313512482756340 2.3883225797792837 2.5617483135998174 2.6428625678934408 2.7675856875091815 3.1310018882973161 3.6146895037774431 3.6700461332176486 3.6951886134765877 3.7773636614798436 3.8435218131898643 3.8618502920791715 4.1937579532035381 4.6667276930868207 4.7555911629625580 2.8827513017956451E-002 7.9747048241394725E-002 9.9246969616925584E-002 0.10031981894181245 0.12921944603710747 0.12940651042125645 0.14385351788872391 0.18291072276847525 0.20421577681590689 0.20693130941466450 0.27474310413851677 0.31791793953867331 0.34660623458509415 0.35377204650218852 0.36805920112786411 0.41928860581201721 0.50721715337731033 0.51133129568285518 0.59080088942908549 0.60812516497105429 0.67628089525953339 0.72625631755480713 0.78554853454048146 0.79367564964086423 0.88750887670965328 0.95615854823258117 1.1034393445964663 1.1135649396130498 1.1499894831347361 1.2022433218273398 1.2536735388092726 1.2803403514655716 1.3204642649290208 1.3523697790480425 1.3671021137761905 1.4348319783131436 1.4911138887658206 1.6772224369416613 1.7283780970241973 1.7384110169984524 1.7645061659163783 1.8460406884683960 1.9185302013494321 2.0449929391181421 2.1001703062495407 2.1896123805781946 2.3341241284149974 2.7546124878227563 2.8078167460013099 2.9559610406990204 3.2990421638611811 3.6210210279628994 3.6670371162602513 3.7310264999630580 3.7783097709231952 3.8077783202038531 4.1584700805635819 4.3091796807026688 4.9768603739597443 7.9747048241331525E-002 9.9246969610479671E-002 0.14385351789079495 0.18291072276186973 0.20421577680087930 0.34660623456741135 0.36805920111587809 0.41928860578397764 0.49227886365089069 0.51133129567421076 0.60812516496997138 0.72625631754916176 0.79367564963546078 0.95615854823159341 1.1135649396046756 1.1265751787283582 1.2022433218255044 1.2536735388012323 1.2803403514648639 1.3523697790447029 1.4911138887752153 1.6446736891256617 1.6772224369426127 1.7283780970258595 1.7645061659173769 1.8460406884686358 2.0449929391218338 2.1896123805790357 2.8078167460024899 3.5937343243179054 3.6210210279627821 3.6670371162601021 3.7310264999614287 3.8077783202047675 4.3091796807045482 + @CHECKOUT-I, Total execution time (CPU/WALL): 755.61/ 111.13 seconds. +--executable xvtran finished with status 0 in 111.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893365 + PPPH 85131214 + PPHH 16996512 + PHPH 8730575 + PHHH 3498906 + HHHH 182055 + + TOTAL 221432627 + @CHECKOUT-I, Total execution time (CPU/WALL): 27.61/ 25.42 seconds. +--executable xintprc finished with status 0 in 25.64 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.74/ 6.74 seconds. +--executable xfillfc finished with status 0 in 6.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 24 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00135 2.00116 2.00116 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98245 1.98225 1.98223 1.98223 1.98216 + 1.96279 1.96242 1.96236 1.96236 1.96190 1.95522 1.93869 1.93869 + 1.93854 1.93786 1.93786 1.93711 1.93711 1.93564 1.93142 1.93142 + 1.93098 1.93098 1.92798 1.91642 1.89786 1.89786 1.87652 1.87652 + 0.11932 0.11932 0.10715 0.10715 0.07963 0.07874 0.07554 0.07529 + 0.07529 0.06413 0.06413 0.02804 0.02658 0.02658 0.02615 0.02419 + 0.02276 0.02276 0.01989 0.01806 0.01806 0.01542 0.01302 0.01302 + 0.01252 0.01250 0.01226 0.01144 0.01144 0.01046 0.00951 0.00951 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00861 0.00861 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00763 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00621 + 0.00621 0.00589 0.00589 0.00535 0.00526 0.00526 0.00520 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00389 0.00389 0.00333 + 0.00333 0.00315 0.00306 0.00306 0.00297 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00232 0.00231 0.00231 0.00227 0.00213 0.00213 + 0.00204 0.00204 0.00199 0.00170 0.00155 0.00155 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00101 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00045 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00036 0.00036 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1128.89/ 135.67 seconds. +--executable xdens finished with status 0 in 135.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 57.86/ 42.48 seconds. +--executable xanti finished with status 0 in 42.63 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 900.23/ 29.87 seconds. +--executable xbcktrn finished with status 0 in 29.94 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000000 + C #2 y -2.9582346160 + C #2 z 0.0000000000 + C #3 x -2.6054044758 + C #3 z -1.5042309753 + C #4 z 1.5042309755 + O #5 y 3.5058482195 + O #5 z -0.0000000000 + O #6 x 3.0072708619 + O #6 z 1.7362486416 + O #7 z -1.7362486417 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 -1.4791173080 0.0000000000 + C #2 2 0.0000000000 1.4791173080 0.0000000000 + C #3 1 -1.3027022379 0.0000000000 -0.7521154877 + C #3 2 1.3027022379 0.0000000000 -0.7521154877 + C #4 0.0000000000 0.0000000000 1.5042309755 + O #5 1 0.0000000000 1.7529241097 -0.0000000000 + O #5 2 0.0000000000 -1.7529241097 -0.0000000000 + O #6 1 1.5036354310 0.0000000000 0.8681243208 + O #6 2 -1.5036354310 0.0000000000 0.8681243208 + O #7 0.0000000000 0.0000000000 -1.7362486417 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000143 + C #2 y 2.1304445766 + C #2 z -0.0000000029 + C #3 x 0.9036317778 + C #3 z 0.5217120369 + C #4 z -0.5217120574 + O #5 y -122.4321812490 + O #5 z 0.0000000008 + O #6 x -105.3483752665 + O #6 z -60.8229128146 + O #7 z 60.8229128228 + + + FE#1 0.0000000000 0.0000000000 0.0000000143 + C #2 1 0.0000000000 1.0652222883 -0.0000000014 + C #2 2 0.0000000000 -1.0652222883 -0.0000000014 + C #3 1 0.4518158889 0.0000000000 0.2608560184 + C #3 2 -0.4518158889 0.0000000000 0.2608560184 + C #4 0.0000000000 0.0000000000 -0.5217120574 + O #5 1 0.0000000000 -61.2160906245 0.0000000004 + O #5 2 0.0000000000 61.2160906245 0.0000000004 + O #6 1 -52.6741876333 0.0000000000 -30.4114564073 + O #6 2 52.6741876333 0.0000000000 -30.4114564073 + O #7 0.0000000000 0.0000000000 60.8229128228 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000003 + C #2 y -2.2616464967 + C #2 z 0.0000000001 + C #3 x -1.8989502761 + C #3 z -1.0963594525 + C #4 z 1.0963594530 + O #5 y 1.6183877620 + O #5 z -0.0000000000 + O #6 x 1.4237722597 + O #6 z 0.8220152972 + O #7 z -0.8220152975 + + + FE#1 0.0000000000 0.0000000000 -0.0000000003 + C #2 1 0.0000000000 -1.1308232483 0.0000000001 + C #2 2 0.0000000000 1.1308232483 0.0000000001 + C #3 1 -0.9494751380 0.0000000000 -0.5481797262 + C #3 2 0.9494751380 0.0000000000 -0.5481797262 + C #4 0.0000000000 0.0000000000 1.0963594530 + O #5 1 0.0000000000 0.8091938810 -0.0000000000 + O #5 2 0.0000000000 -0.8091938810 -0.0000000000 + O #6 1 0.7118861299 0.0000000000 0.4110076486 + O #6 2 -0.7118861299 0.0000000000 0.4110076486 + O #7 0.0000000000 0.0000000000 -0.8220152975 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.45 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000140 + C #2 y -15.7388367528 + C #2 z 0.0000000027 + C #3 x -12.6829880571 + C #3 z -7.3225265563 + C #4 z 7.3225265761 + O #5 y 71.9977054001 + O #5 z -0.0000000008 + O #6 x 62.0953476614 + O #6 z 35.8507656838 + O #7 z -35.8507656916 + + + FE#1 0.0000000000 0.0000000000 -0.0000000140 + C #2 1 0.0000000000 -7.8694183764 0.0000000014 + C #2 2 0.0000000000 7.8694183764 0.0000000014 + C #3 1 -6.3414940285 0.0000000000 -3.6612632781 + C #3 2 6.3414940285 0.0000000000 -3.6612632781 + C #4 0.0000000000 0.0000000000 7.3225265761 + O #5 1 0.0000000000 35.9988527000 -0.0000000004 + O #5 2 0.0000000000 -35.9988527000 -0.0000000004 + O #6 1 31.0476738307 0.0000000000 17.9253828419 + O #6 2 -31.0476738307 0.0000000000 17.9253828419 + O #7 0.0000000000 0.0000000000 -35.8507656916 + + + Evaluation of 2e integral derivatives required 4169.84 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000187721 + C #2 z -0.0000000000 + C #3 x 0.0000146616 + C #3 z 0.0000084649 + C #4 z -0.0000084649 + O #5 y 0.0001286660 + O #5 z 0.0000000000 + O #6 x -0.0000574222 + O #6 z -0.0000331527 + O #7 z 0.0000331527 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0000093860 -0.0000000000 + C #2 2 0.0000000000 -0.0000093860 -0.0000000000 + C #3 1 0.0000073308 0.0000000000 0.0000042324 + C #3 2 -0.0000073308 0.0000000000 0.0000042324 + C #4 0.0000000000 0.0000000000 -0.0000084649 + O #5 1 0.0000000000 0.0000643330 0.0000000000 + O #5 2 0.0000000000 -0.0000643330 0.0000000000 + O #6 1 -0.0000287111 0.0000000000 -0.0000165764 + O #6 2 0.0000287111 0.0000000000 -0.0000165764 + O #7 0.0000000000 0.0000000000 0.0000331527 + + + Molecular gradient norm 0.151E-03 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4173.26/ 209.23 seconds. +--executable xvdint finished with status 0 in 209.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 7. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000864 + 0.000000000000000 0.000009386037243 -0.000000000000020 + 0.000000000000000 -0.000009386037243 -0.000000000000020 + 0.000007330805477 0.000000000000000 0.000004232442379 + -0.000007330805477 0.000000000000000 0.000004232442379 + 0.000000000000000 0.000000000000000 -0.000008464884564 + 0.000000000000000 0.000064333001526 0.000000000000067 + 0.000000000000000 -0.000064333001526 0.000000000000067 + -0.000028711112661 0.000000000000000 -0.000016576368582 + 0.000028711112661 0.000000000000000 -0.000016576368582 + 0.000000000000000 0.000000000000000 0.000033152736714 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.441283599574743 -0.000009386037243 + [rFeCE] 3.445497847141115 -0.000008464884830 + [a90 ] 1.570796326794897 -0.000000000000038 + [rFeCE] 3.445497847141115 -0.000008464884830 + [a120 ] 2.094395102393195 -0.000000000000354 + [dn90 ] -1.570796326794897 -0.000000000000161 + [rFeCE] 3.445497847141115 -0.000008464884830 + [a120 ] 2.094395102393195 -0.000000000000354 + [d90 ] 1.570796326794897 -0.000000000000008 + [rFeCA] 3.441283599574743 -0.000009386037243 + [a90 ] 1.570796326794897 -0.000000000000038 + [dn90 ] -1.570796326794897 -0.000000000000161 + [rFeOA] 5.627729216706590 -0.000064333001526 + [a90 ] 1.570796326794897 -0.000000000000038 + [d90 ] 1.570796326794897 -0.000000000000008 + [rFeOA] 5.627729216706590 -0.000064333001526 + [a90 ] 1.570796326794897 -0.000000000000038 + [dn90 ] -1.570796326794897 -0.000000000000161 + [rFeOE] 5.637483267050909 0.000033152737056 + [a90 ] 1.570796326794897 -0.000000000000038 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.637483267050909 0.000033152737056 + [a90 ] 1.570796326794897 -0.000000000000038 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.637483267050909 0.000033152737056 + [a90 ] 1.570796326794897 -0.000000000000038 + [d0 ] -0.000000000000000 0.000000000000000 + 6 -1 0 **** + Hessian from cycle 6 read. + BFGS update using last two gradients and previous step. + Optimization cycle 7. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.423657 -0.122545 -0.849969 -0.312756 + rFeCE -0.122545 1.370648 -0.256451 -0.836060 + rFeOA -0.849969 -0.256451 1.351652 -0.209061 + rFeOE -0.312756 -0.836060 -0.209061 1.391184 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.491424 0.491070 0.465096 0.548669 + rFeCE 0.483245 -0.535255 -0.504986 0.474305 + rFeOA 0.513729 0.501325 -0.497373 -0.487212 + rFeOE 0.510939 -0.470133 0.530372 -0.486438 + The eigenvalues of the Hessian matrix: + 0.08943 0.98893 2.10902 2.34977 + Gradients along Hessian eigenvectors: + -0.00003 -0.00007 0.00008 0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00024. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000093860 0.0000704669 1.8210488482 1.8211193151 + rFeCE -0.0000084649 0.0000449021 1.8232789320 1.8233238341 + rFeOA -0.0000643330 0.0000871312 2.9780660360 2.9781531672 + rFeOE 0.0000331527 0.0000380000 2.9832276571 2.9832656571 +-------------------------------------------------------------------------- + Minimum force: 0.000008465 / RMS force: 0.000036734 + Updating structure... + Rotational constants (in cm-1): + 0.0264767399 0.0264767399 0.0308329775 + Rotational constants (in MHz): + 793.7528053460 793.7528053460 924.3495412101 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.44141676 -0.00000000 + C 6 -2.98396215 0.00000000 -1.72279135 + C 6 -0.00000000 -0.00000000 3.44558270 + C 6 2.98396215 -0.00000000 -1.72279135 + C 6 -0.00000000 3.44141676 0.00000000 + O 8 0.00000000 -5.62789387 -0.00000000 + O 8 -0.00000000 5.62789387 0.00000000 + O 8 -4.88226591 0.00000000 -2.81877754 + O 8 -0.00000000 -0.00000000 5.63755508 + O 8 4.88226591 -0.00000000 -2.81877754 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82112 0.00000 + C [ 3] 1.82332 2.57701 0.00000 + C [ 4] 1.82332 2.57701 3.15809 0.00000 + C [ 5] 1.82332 2.57701 3.15809 3.15809 0.00000 + C [ 6] 1.82112 3.64224 2.57701 2.57701 2.57701 + O [ 7] 2.97815 1.15703 3.49198 3.49198 3.49198 + O [ 8] 2.97815 4.79927 3.49198 3.49198 3.49198 + O [ 9] 2.98327 3.49519 1.15994 4.20284 4.20284 + O [10] 2.98327 3.49519 4.20284 1.15994 4.20284 + O [11] 2.98327 3.49519 4.20284 4.20284 1.15994 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.79927 0.00000 + O [ 8] 1.15703 5.95631 0.00000 + O [ 9] 3.49519 4.21536 4.21536 0.00000 + O [10] 3.49519 4.21536 4.21536 5.16717 0.00000 + O [11] 3.49519 4.21536 4.21536 5.16717 5.16717 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264767399 0.0308329775 0.0264767399 + Rotational constants (in MHz): + 793.7528053460 924.3495412101 793.7528053460 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.73/ 0.07 seconds. +--executable xjoda finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 -7.1713690000000004E-004 + 13590.770000000000 5.0232560000000002E-003 -2.6036250000000000E-003 + 4905.7500000000000 1.6101399999999998E-002 -8.3991090000000001E-003 + 1912.7460000000001 4.5900339999999998E-002 -2.4341089999999999E-002 + 792.60429999999997 0.11361540000000001 -6.2519480000000002E-002 + 344.80650000000003 0.22838690000000000 -0.13659289999999999 + 155.89990000000000 0.32211590000000001 -0.23127070000000000 + 72.230909999999994 0.23836610000000000 -0.23837340000000001 + 32.725059999999999 7.4046669999999995E-002 3.1238370000000001E-002 + 15.667619999999999 9.2141970000000004E-002 0.50868179999999996 - + 7.5034830000000001 9.3397900000000006E-002 0.49876949999999998 - + 3.3122229999999999 1.5739650000000001E-002 9.0335520000000002E-002 + 1.5584709999999999 -4.1866819999999998E-004 -6.0053370000000003E-003 + 0.68391400000000002 5.3763179999999999E-005 2.3124539999999999E-004 + 0.14675700000000000 -3.8166539999999997E-005 -5.6436799999999999E-004 + 7.0583000000000007E-002 4.3196030000000000E-005 4.9922599999999997E-004 + 3.1448999999999998E-002 -3.4010190000000000E-006 -1.0152930000000000E-004 + 1.4010000000000000E-002 0.0000000000000000 0.0000000000000000 + 17 6 + 17745.689999999999 4.1000000000000000E-005 -1.5000000000000000E-005 + 4200.7209999999995 3.6900000000000002E-004 -1.2999999999999999E-004 + 1364.4290000000001 2.1289999999999998E-003 -7.5100000000000004E-004 + 522.08060000000000 9.3690000000000006E-003 -3.3289999999999999E-003 + 221.45949999999999 3.3097000000000001E-002 -1.1912000000000001E-002 + 100.90960000000000 9.4431000000000001E-002 -3.4932999999999999E-002 + 48.401150000000001 0.20807700000000001 -7.9989000000000005E-002 + 23.985360000000000 0.33233299999999999 -0.13463600000000001 + 12.182499999999999 0.33298699999999998 -0.13859800000000000 + 6.2422979999999999 0.15684300000000001 3.0277999999999999E-002 + 3.1109439999999999 2.1548999999999999E-002 0.33321600000000001 - + 1.5099579999999999 -2.0950000000000001E-003 0.45615299999999998 - + 0.71084499999999995 -1.7390000000000001E-003 0.28505100000000000 - + 0.27318999999999999 -2.9999999999999997E-004 4.6143999999999998E-002 + 0.10423300000000001 2.9000000000000000E-005 -3.2490000000000002E-003 + 3.8290999999999999E-002 -1.1000000000000000E-005 1.3569999999999999E-003 + 1.4069999999999999E-002 0.0000000000000000 0.0000000000000000 + 9 4 + 113.34399999999999 3.5300000000000002E-003 -3.8899999999999998E-003 + 33.641399999999997 2.5784000000000001E-002 -2.8441999999999999E-002 + 12.331000000000000 9.9118999999999999E-002 -0.11242900000000000 + 4.9947800000000004 0.23907300000000001 -0.27425699999999997 + 2.0728000000000000 0.35719899999999999 -0.31554599999999999 + 0.83075299999999996 0.36218800000000001 5.7109000000000000E-002 + 0.30917800000000001 0.23646100000000000 0.56360399999999999 + 0.10013000000000000 6.0117999999999998E-002 0.38463700000000001 + 3.2430000000000000E-002 0.0000000000000000 0.0000000000000000 + 3 2 + 3.2242999999999999 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OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209878479. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1213.20/ 56.81 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1214.47/ 56.96 seconds. +--executable xvmol finished with status 0 in 56.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.011648956003000 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.011496955930170 0.4017462820D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.011481756420153 0.5948397694D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.011480236993293 0.1472725020D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.011480085389167 0.2246893974D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.011480070241078 0.2554523276D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.011480068776791 0.1924496188D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.011480068623996 0.3872685784D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.011480068604897 0.1161480175D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.011480068588526 0.1169281892D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.011480068609444 0.5885946175D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.011480068583069 0.6314164280D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.011480068595347 0.8545269470D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.011480068601259 0.4548639732D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.011480068576702 0.2125024090D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.011480068590345 0.1542010741D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.011480068594437 0.1520418591D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.011480068623541 0.1337222910D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.011480068600804 0.1887598255D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.011480068584888 0.1539870231D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000469 + E(SCF)= -1826.011480068597166 0.9141320811D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- 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0.6081167724 16.5476986454 E'' A2 (4) + 128 53 0.6112981269 16.6342677032 E' A1 (1) + 129 142 0.6112981270 16.6342677064 E' B1 (2) + 130 54 0.6218338915 16.9209604319 A1' A1 (1) + 131 143 0.6762492157 18.4016766815 A2' B1 (2) + 132 213 0.6762606383 18.4019875060 A2'' B2 (3) + 133 55 0.6765448933 18.4097224780 A1' A1 (1) + 134 56 0.6926122665 18.8469379325 E' A1 (1) + 135 144 0.6926122667 18.8469379371 E' B1 (2) + 136 266 0.7262480952 19.7622153633 E'' A2 (4) + 137 214 0.7262480952 19.7622153633 E'' B2 (3) + 138 57 0.7408237859 20.1588400686 A1' A1 (1) + 139 58 0.7716356060 20.9972723190 E' A1 (1) + 140 145 0.7716356060 20.9972723212 E' B1 (2) + 141 215 0.7855326666 21.3754305649 A2'' B2 (3) + 142 216 0.7936646483 21.5967130357 E'' B2 (3) + 143 267 0.7936646483 21.5967130359 E'' A2 (4) + 144 59 0.8524877162 23.1973700901 E' A1 (1) + 145 146 0.8524877165 23.1973700970 E' B1 (2) + 146 60 0.8684657240 23.6321537857 A1' A1 (1) + 147 217 0.8874962753 24.1500014143 A2'' B2 (3) + 148 61 0.9164473965 24.9378014711 A1' A1 (1) + 149 147 0.9408752461 25.6025170528 E' B1 (2) + 150 62 0.9408752461 25.6025170529 E' A1 (1) + 151 63 0.9487340432 25.8163657935 A1' A1 (1) + 152 218 0.9561360412 26.0177843993 E'' B2 (3) + 153 268 0.9561360412 26.0177843994 E'' A2 (4) + 154 64 1.0233785213 27.8475453057 E' A1 (1) + 155 148 1.0233785214 27.8475453094 E' B1 (2) + 156 149 1.0320286666 28.0829277261 A2' B1 (2) + 157 65 1.0794954176 29.3745636865 E' A1 (1) + 158 150 1.0794954183 29.3745637049 E' B1 (2) + 159 66 1.0977917149 29.8724312484 A1' A1 (1) + 160 219 1.1034323057 30.0259195265 A2'' B2 (3) + 161 269 1.1135740703 30.3018909706 E'' A2 (4) + 162 220 1.1135740703 30.3018909708 E'' B2 (3) + 163 270 1.1265693501 30.6555105126 A1'' A2 (4) + 164 221 1.1500126158 31.2934342037 A2'' B2 (3) + 165 67 1.1574787323 31.4965975611 A1' A1 (1) + 166 151 1.1634741002 31.6597398157 E' B1 (2) + 167 68 1.1634741002 31.6597398160 E' A1 (1) + 168 69 1.1852353964 32.2518947895 E' A1 (1) + 169 152 1.1852353965 32.2518947938 E' B1 (2) + 170 153 1.1915911090 32.4248425240 A2' B1 (2) + 171 271 1.2022408317 32.7146362096 E'' A2 (4) + 172 222 1.2022408317 32.7146362096 E'' B2 (3) + 173 223 1.2536702974 34.1141031200 E'' B2 (3) + 174 272 1.2536702974 34.1141031201 E'' A2 (4) + 175 273 1.2803259479 34.8394402440 E'' A2 (4) + 176 224 1.2803259479 34.8394402440 E'' B2 (3) + 177 154 1.2976385858 35.3105410718 E' B1 (2) + 178 70 1.2976385858 35.3105410725 E' A1 (1) + 179 225 1.3204571791 35.9314665627 A2'' B2 (3) + 180 226 1.3523590203 36.7995597962 E'' B2 (3) + 181 274 1.3523590203 36.7995597963 E'' A2 (4) + 182 71 1.3557354491 36.8914370935 A1' A1 (1) + 183 227 1.3670770578 37.2000579560 A2'' B2 (3) + 184 72 1.3915576540 37.8662088458 E' A1 (1) + 185 155 1.3915576540 37.8662088475 E' B1 (2) + 186 73 1.4185309419 38.6001893252 A1' A1 (1) + 187 228 1.4348280650 39.0436565905 A2'' B2 (3) + 188 74 1.4378567655 39.1260717198 E' A1 (1) + 189 156 1.4378567655 39.1260717207 E' B1 (2) + 190 75 1.4649642504 39.8637038838 E' A1 (1) + 191 157 1.4649642506 39.8637038917 E' B1 (2) + 192 229 1.4910924584 40.5746885715 E'' B2 (3) + 193 275 1.4910924585 40.5746885719 E'' A2 (4) + 194 76 1.5054245395 40.9646843232 A1' A1 (1) + 195 77 1.5514701143 42.2176481125 E' A1 (1) + 196 158 1.5514701143 42.2176481141 E' B1 (2) + 197 159 1.5664179888 42.6244004576 A2' B1 (2) + 198 78 1.5946828502 43.3935264384 A1' A1 (1) + 199 79 1.6346115100 44.4800405099 E' A1 (1) + 200 160 1.6346115102 44.4800405136 E' B1 (2) + 201 276 1.6446785928 44.7539797595 A1'' A2 (4) + 202 230 1.6772118439 45.6392545281 E'' B2 (3) + 203 277 1.6772118439 45.6392545281 E'' A2 (4) + 204 80 1.6973680949 46.1877340010 A1' A1 (1) + 205 81 1.7007006344 46.2784170119 E' A1 (1) + 206 161 1.7007006345 46.2784170128 E' B1 (2) + 207 231 1.7283563061 47.0309660959 E'' B2 (3) + 208 278 1.7283563061 47.0309660959 E'' A2 (4) + 209 232 1.7383786069 47.3036867666 A2'' B2 (3) + 210 82 1.7490494893 47.5940562387 E' A1 (1) + 211 162 1.7490494895 47.5940562443 E' B1 (2) + 212 233 1.7644869971 48.0141321821 E'' B2 (3) + 213 279 1.7644869971 48.0141321821 E'' A2 (4) + 214 234 1.8460398898 50.2332992118 E'' B2 (3) + 215 280 1.8460398898 50.2332992118 E'' A2 (4) + 216 163 1.8764146862 51.0598394436 A2' B1 (2) + 217 83 1.8778718189 51.0994900392 A1' A1 (1) + 218 84 1.8815496505 51.1995689259 E' A1 (1) + 219 164 1.8815496506 51.1995689293 E' B1 (2) + 220 235 1.9185075121 52.2052434664 A2'' B2 (3) + 221 85 1.9662489468 53.5043539500 E' A1 (1) + 222 165 1.9662489471 53.5043539604 E' B1 (2) + 223 86 2.0063129879 54.5945519342 E' A1 (1) + 224 166 2.0063129880 54.5945519357 E' B1 (2) + 225 236 2.0449780612 55.6466820679 E'' B2 (3) + 226 281 2.0449780612 55.6466820681 E'' A2 (4) + 227 237 2.1001028253 57.1467031592 A2'' B2 (3) + 228 87 2.1634382775 58.8701484306 A1' A1 (1) + 229 282 2.1895745841 59.5813534905 E'' A2 (4) + 230 238 2.1895745841 59.5813534905 E'' B2 (3) + 231 88 2.2683743636 61.7256045036 A1' A1 (1) + 232 89 2.3313174115 63.4383719116 E' A1 (1) + 233 167 2.3313174151 63.4383720099 E' B1 (2) + 234 239 2.3341058114 63.5142481307 A2'' B2 (3) + 235 90 2.3882930947 64.9887590723 E' A1 (1) + 236 168 2.3882930949 64.9887590763 E' B1 (2) + 237 91 2.4781940422 67.4350882212 A1' A1 (1) + 238 92 2.5616945478 69.7072524945 E' A1 (1) + 239 169 2.5616945489 69.7072525229 E' B1 (2) + 240 170 2.6428260611 71.9149532083 A2' B1 (2) + 241 240 2.7544941149 74.9535954343 A2'' B2 (3) + 242 93 2.7675380458 75.3085388396 E' A1 (1) + 243 171 2.7675380471 75.3085388744 E' B1 (2) + 244 241 2.8077271407 76.4021397083 E'' B2 (3) + 245 283 2.8077271407 76.4021397083 E'' A2 (4) + 246 94 2.9408903965 80.0256961155 A1' A1 (1) + 247 242 2.9559006585 80.4341461112 A2'' B2 (3) + 248 95 3.1005189360 84.3694095057 A1' A1 (1) + 249 96 3.1309785523 85.1982578050 E' A1 (1) + 250 172 3.1309785524 85.1982578071 E' B1 (2) + 251 97 3.1790446283 86.5062022261 A1' A1 (1) + 252 98 3.2605496051 88.7240653984 A1' A1 (1) + 253 243 3.2990097433 89.7706189659 A2'' B2 (3) + 254 284 3.5937300016 97.7903649097 A1'' A2 (4) + 255 99 3.6146818966 98.3604949581 E' A1 (1) + 256 173 3.6146818966 98.3604949581 E' B1 (2) + 257 244 3.6210129853 98.5327726396 E'' B2 (3) + 258 285 3.6210129853 98.5327726396 E'' A2 (4) + 259 286 3.6670275270 99.7848919766 E'' A2 (4) + 260 245 3.6670275270 99.7848919766 E'' B2 (3) + 261 100 3.6700397848 99.8668596763 E' A1 (1) + 262 174 3.6700397848 99.8668596775 E' B1 (2) + 263 101 3.6951627672 100.5504907829 E' A1 (1) + 264 175 3.6951627672 100.5504907849 E' B1 (2) + 265 102 3.7227076437 101.3000249802 A1' A1 (1) + 266 246 3.7310073121 101.5258704381 E'' B2 (3) + 267 287 3.7310073121 101.5258704381 E'' A2 (4) + 268 103 3.7773533535 102.7870103390 E' A1 (1) + 269 176 3.7773533535 102.7870103402 E' B1 (2) + 270 247 3.7783051470 102.8129099565 A2'' B2 (3) + 271 248 3.8077605265 103.6144315811 E'' B2 (3) + 272 288 3.8077605265 103.6144315811 E'' A2 (4) + 273 177 3.8435004838 104.5869652628 A2' B1 (2) + 274 104 3.8618022605 105.0849819244 E' A1 (1) + 275 178 3.8618022605 105.0849819248 E' B1 (2) + 276 105 3.9084837531 106.3552499190 A1' A1 (1) + 277 106 4.1524060077 112.9927119083 A1' A1 (1) + 278 249 4.1584366514 113.1568140666 A2'' B2 (3) + 279 107 4.1937510117 114.1177666623 E' A1 (1) + 280 179 4.1937510118 114.1177666660 E' B1 (2) + 281 108 4.2861541541 116.6321839986 A1' A1 (1) + 282 250 4.3091791046 117.2587247539 E'' B2 (3) + 283 289 4.3091791046 117.2587247539 E'' A2 (4) + 284 109 4.6606492302 126.8227130970 A1' A1 (1) + 285 180 4.6667538904 126.9888293441 A2' B1 (2) + 286 110 4.7555606931 129.4053853027 E' A1 (1) + 287 181 4.7555606932 129.4053853044 E' B1 (2) + 288 111 4.9269745792 134.0697942780 A1' A1 (1) + 289 251 4.9767291584 135.4236852075 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 82.13/ 23.59 seconds. +--executable xvscf finished with status 0 in 23.60 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250588 AO integrals were read. + 17919377 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041325 AO integrals were read. + 34238248 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731233 AO integrals were read. + 66570075 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855333 AO integrals were read. + 49657797 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5295935 1 136 0.5812338 2 + 2 -1.5071425 1 137 0.6112981 2 + 3 -1.5069333 1 138 0.6762492 2 + 4 -0.8706498 1 139 0.6926123 2 + 5 -0.8119964 1 140 0.7716356 2 + 6 -0.8111065 1 141 0.8524877 2 + 7 -0.7329596 1 142 0.9408752 2 + 8 -0.6687260 1 143 1.0233785 2 + 9 -0.6468719 1 144 1.0320287 2 + 10 -0.6261287 1 145 1.0794954 2 + 11 -0.6104302 1 146 1.1634741 2 + 12 -0.3522855 1 147 1.1852354 2 + 13 -1.5069333 2 148 1.1915911 2 + 14 -0.8119964 2 149 1.2976386 2 + 15 -0.6687260 2 150 1.3915577 2 + 16 -0.6468719 2 151 1.4378568 2 + 17 -0.6354202 2 152 1.4649643 2 + 18 -0.6261287 2 153 1.5514701 2 + 19 -0.3522855 2 154 1.5664180 2 + 20 -1.5294968 3 155 1.6346115 2 + 21 -0.8312713 3 156 1.7007006 2 + 22 -0.6719638 3 157 1.7490495 2 + 23 -0.6705527 3 158 1.8764147 2 + 24 -0.6286527 3 159 1.8815497 2 + 25 -0.6040549 3 160 1.9662489 2 + 26 -0.4865690 3 161 2.0063130 2 + 27 -0.6719638 4 162 2.3313174 2 + 28 -0.6286527 4 163 2.3882931 2 + 29 -0.4865690 4 164 2.5616945 2 + 30 0.0215928 1 165 2.6428261 2 + 31 0.0301173 1 166 2.7675380 2 + 32 0.0798175 1 167 3.1309786 2 + 33 0.0817275 1 168 3.6146819 2 + 34 0.0910234 1 169 3.6700398 2 + 35 0.1085432 1 170 3.6951628 2 + 36 0.1221832 1 171 3.7773534 2 + 37 0.1354550 1 172 3.8435005 2 + 38 0.1362986 1 173 3.8618023 2 + 39 0.1434447 1 174 4.1937510 2 + 40 0.1749778 1 175 4.6667539 2 + 41 0.1794847 1 176 4.7555607 2 + 42 0.2208493 1 177 0.0288276 3 + 43 0.2327563 1 178 0.0797423 3 + 44 0.2483718 1 179 0.0992489 3 + 45 0.2535366 1 180 0.1003191 3 + 46 0.2976026 1 181 0.1292181 3 + 47 0.3158720 1 182 0.1294068 3 + 48 0.3397216 1 183 0.1438531 3 + 49 0.3451679 1 184 0.1829061 3 + 50 0.3515565 1 185 0.2042119 3 + 51 0.3843529 1 186 0.2069342 3 + 52 0.4176101 1 187 0.2747426 3 + 53 0.4611015 1 188 0.3179157 3 + 54 0.4861518 1 189 0.3466061 3 + 55 0.5002558 1 190 0.3537699 3 + 56 0.5115728 1 191 0.3680601 3 + 57 0.5569517 1 192 0.4192863 3 + 58 0.5812338 1 193 0.5072175 3 + 59 0.6112981 1 194 0.5113280 3 + 60 0.6218339 1 195 0.5907975 3 + 61 0.6765449 1 196 0.6081168 3 + 62 0.6926123 1 197 0.6762606 3 + 63 0.7408238 1 198 0.7262481 3 + 64 0.7716356 1 199 0.7855327 3 + 65 0.8524877 1 200 0.7936646 3 + 66 0.8684657 1 201 0.8874963 3 + 67 0.9164474 1 202 0.9561360 3 + 68 0.9408752 1 203 1.1034323 3 + 69 0.9487340 1 204 1.1135741 3 + 70 1.0233785 1 205 1.1500126 3 + 71 1.0794954 1 206 1.2022408 3 + 72 1.0977917 1 207 1.2536703 3 + 73 1.1574787 1 208 1.2803259 3 + 74 1.1634741 1 209 1.3204572 3 + 75 1.1852354 1 210 1.3523590 3 + 76 1.2976386 1 211 1.3670771 3 + 77 1.3557354 1 212 1.4348281 3 + 78 1.3915577 1 213 1.4910925 3 + 79 1.4185309 1 214 1.6772118 3 + 80 1.4378568 1 215 1.7283563 3 + 81 1.4649643 1 216 1.7383786 3 + 82 1.5054245 1 217 1.7644870 3 + 83 1.5514701 1 218 1.8460399 3 + 84 1.5946829 1 219 1.9185075 3 + 85 1.6346115 1 220 2.0449781 3 + 86 1.6973681 1 221 2.1001028 3 + 87 1.7007006 1 222 2.1895746 3 + 88 1.7490495 1 223 2.3341058 3 + 89 1.8778718 1 224 2.7544941 3 + 90 1.8815497 1 225 2.8077271 3 + 91 1.9662489 1 226 2.9559007 3 + 92 2.0063130 1 227 3.2990097 3 + 93 2.1634383 1 228 3.6210130 3 + 94 2.2683744 1 229 3.6670275 3 + 95 2.3313174 1 230 3.7310073 3 + 96 2.3882931 1 231 3.7783051 3 + 97 2.4781940 1 232 3.8077605 3 + 98 2.5616945 1 233 4.1584367 3 + 99 2.7675380 1 234 4.3091791 3 + 100 2.9408904 1 235 4.9767292 3 + 101 3.1005189 1 236 0.0797423 4 + 102 3.1309786 1 237 0.0992489 4 + 103 3.1790446 1 238 0.1438531 4 + 104 3.2605496 1 239 0.1829061 4 + 105 3.6146819 1 240 0.2042119 4 + 106 3.6700398 1 241 0.3466061 4 + 107 3.6951628 1 242 0.3680601 4 + 108 3.7227076 1 243 0.4192863 4 + 109 3.7773534 1 244 0.4922757 4 + 110 3.8618023 1 245 0.5113280 4 + 111 3.9084838 1 246 0.6081168 4 + 112 4.1524060 1 247 0.7262481 4 + 113 4.1937510 1 248 0.7936646 4 + 114 4.2861542 1 249 0.9561360 4 + 115 4.6606492 1 250 1.1135741 4 + 116 4.7555607 1 251 1.1265694 4 + 117 4.9269746 1 252 1.2022408 4 + 118 0.0301173 2 253 1.2536703 4 + 119 0.0798175 2 254 1.2803259 4 + 120 0.1085432 2 255 1.3523590 4 + 121 0.1221832 2 256 1.4910925 4 + 122 0.1277024 2 257 1.6446786 4 + 123 0.1354550 2 258 1.6772118 4 + 124 0.1434447 2 259 1.7283563 4 + 125 0.1509498 2 260 1.7644870 4 + 126 0.1794847 2 261 1.8460399 4 + 127 0.2327563 2 262 2.0449781 4 + 128 0.2535366 2 263 2.1895746 4 + 129 0.3158720 2 264 2.8077271 4 + 130 0.3397216 2 265 3.5937300 4 + 131 0.3559439 2 266 3.6210130 4 + 132 0.3843529 2 267 3.6670275 4 + 133 0.4611015 2 268 3.7310073 4 + 134 0.5002558 2 269 3.8077605 4 + 135 0.5569517 2 270 4.3091791 4 +------------------------------------------------------------------------ + -1.5295935141921198 -1.5071425083411440 -1.5069332774899296 -0.87064982163000715 -0.81199641372459641 -0.81110647159533655 -0.73295957812890389 -0.66872603743614689 -0.64687188087382153 -0.62612872042860412 -0.61043021756034033 -0.35228545399606082 -1.5069332774897144 -0.81199641372447207 -0.66872603743618941 -0.64687188087380010 -0.63542015616482372 -0.62612872042866863 -0.35228545399622480 -1.5294967912130391 -0.83127133564620204 -0.67196384302947931 -0.67055267156135434 -0.62865272003018247 -0.60405492478868028 -0.48656897143147121 -0.67196384302938017 -0.62865272003009109 -0.48656897143156846 2.1592767704941600E-002 3.0117266308973361E-002 7.9817518590290251E-002 8.1727506424094071E-002 9.1023425884893608E-002 0.10854318533480237 0.12218323123760085 0.13545501899328014 0.13629863879029483 0.14344468638882243 0.17497775260873047 0.17948473763390890 0.22084925584047074 0.23275630992857047 0.24837175045253873 0.25353658664722384 0.29760256312859351 0.31587195042375821 0.33972159699469667 0.34516786389693815 0.35155649780729592 0.38435285798822016 0.41761005085481318 0.46110154428295153 0.48615182536740775 0.50025581084969106 0.51157276357241710 0.55695166489909942 0.58123379005002107 0.61129812691507734 0.62183389146957624 0.67654489326795075 0.69261226654461550 0.74082378585056829 0.77163560596651337 0.85248771622741837 0.86846572400618960 0.91644739646316109 0.94087524609062234 0.94873404317600629 1.0233785212748268 1.0794954175864548 1.0977917149319143 1.1574787322682172 1.1634741001826319 1.1852353963570526 1.2976385857861243 1.3557354490667055 1.3915576539848216 1.4185309419147627 1.4378567654799850 1.4649642503576885 1.5054245394683157 1.5514701142509473 1.5946828502062838 1.6346115100446899 1.6973680948901591 1.7007006344243738 1.7490494892908739 1.8778718188658257 1.8815496504991891 1.9662489467545885 2.0063129879036659 2.1634382774754441 2.2683743636349427 2.3313174115082238 2.3882930947295700 2.4781940421739406 2.5616945478217192 2.7675380458441321 2.9408903964633377 3.1005189359716536 3.1309785523428668 3.1790446282898599 3.2605496050742926 3.6146818966257577 3.6700397847567192 3.6951627671695420 3.7227076437493207 3.7773533534876407 3.8618022604620657 3.9084837531267618 4.1524060077123588 4.1937510116572749 4.2861541540959642 4.6606492302399323 4.7555606931306720 4.9269745792489896 3.0117266309363101E-002 7.9817518673207910E-002 0.10854318536336273 0.12218323124003647 0.12770236886029634 0.13545501906576124 0.14344468639224364 0.15094983773203838 0.17948473789231967 0.23275631012328848 0.25353658702712345 0.31587195043903016 0.33972159698325127 0.35594393042101491 0.38435285826936028 0.46110154422354066 0.50025581133006292 0.55695166494587045 0.58123379009988763 0.61129812703341602 0.67624921566793672 0.69261226671536380 0.77163560604586245 0.85248771648381305 0.94087524608569162 1.0233785214089206 1.0320286665808440 1.0794954182630705 1.1634741001706035 1.1852353965136295 1.1915911090373188 1.2976385857625681 1.3915576540483503 1.4378567655147283 1.4649642506495488 1.5514701143098601 1.5664179887884713 1.6346115101797920 1.7007006344566922 1.7490494894989566 1.8764146862018398 1.8815496506257725 1.9662489471369409 2.0063129879578043 2.3313174151199472 2.3882930948790184 2.5616945488668454 2.6428260611088055 2.7675380471254996 3.1309785524210629 3.6146818966266507 3.6700397848028485 3.6951627672441831 3.7773533535290666 3.8435004838020554 3.8618022604777567 4.1937510117926866 4.6667538903641077 4.7555606931903753 2.8827574557574339E-002 7.9742298844037648E-002 9.9248912220605917E-002 0.10031905641921963 0.12921808293825623 0.12940676910192722 0.14385309958774714 0.18290606379882524 0.20421188019387029 0.20693423460953730 0.27474264719265507 0.31791567940413351 0.34660612571446864 0.35376985436414377 0.36806011444404219 0.41928626222781651 0.50721746132204537 0.51132796542923176 0.59079751255824797 0.60811677238759276 0.67626063825758864 0.72624809524809941 0.78553266663129984 0.79366464829201211 0.88749627533917819 0.95613604118628959 1.1034323057044904 1.1135740702838370 1.1500126158129265 1.2022408316676803 1.2536702974084255 1.2803259478540390 1.3204571790590258 1.3523590203134557 1.3670770577598554 1.4348280650258092 1.4910924584420535 1.6772118439246870 1.7283563060567737 1.7383786068942806 1.7644869970898418 1.8460398897533299 1.9185075120568262 2.0449780612016917 2.1001028253186456 2.1895745840884429 2.3341058114194837 2.7544941149270001 2.8077271407045861 2.9559006585160783 3.2990097433232788 3.6210129853078437 3.6670275270381629 3.7310073121111040 3.7783051469755269 3.8077605264680523 4.1584366514290183 4.3091791045765007 4.9767291584107589 7.9742298844538428E-002 9.9248912225295041E-002 0.14385309957739489 0.18290606380617708 0.20421188020446368 0.34660612570847016 0.36806011445074344 0.41928626224220933 0.49227571270817960 0.51132796543310388 0.60811677238815354 0.72624809524741385 0.79366464829890582 0.95613604119098805 1.1135740702784114 1.1265693501128491 1.2022408316671391 1.2536702974138929 1.2803259478539359 1.3523590203154741 1.4910924584557712 1.6446785928385685 1.6772118439259582 1.7283563060574680 1.7644869970901615 1.8460398897534518 2.0449780612061108 2.1895745840875671 2.8077271407055466 3.5937300016017599 3.6210129853078681 3.6670275270381261 3.7310073121113385 3.8077605264688699 4.3091791045771188 + @CHECKOUT-I, Total execution time (CPU/WALL): 652.87/ 98.71 seconds. +--executable xvtran finished with status 0 in 98.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893322 + PPPH 51314776 + PPHH 6165956 + PHPH 3213639 + PHHH 773151 + HHHH 24653 + + TOTAL 168385497 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.011480068597 a.u. + E2(AA) = -0.351715884951 a.u. + E2(AB) = -1.557389731874 a.u. + E2(TOT) = -2.260821501776 a.u. + Total MP2 energy = -1828.272301570373 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 123 123]-0.05536 [ 12 12 37 37]-0.05536 [ 29 29 236 236]-0.04776 +[ 26 26 178 178]-0.04776 [ 26 19 178 123] 0.04111 [ 19 26 123 178] 0.04111 +[ 29 12 236 37] 0.04111 [ 12 29 37 236] 0.04111 [ 29 26 236 178]-0.04098 +[ 26 29 178 236]-0.04098 [ 19 12 123 37]-0.03929 [ 12 19 37 123]-0.03929 +[ 29 19 236 123] 0.03807 [ 19 29 123 236] 0.03807 [ 26 12 178 37] 0.03807 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7769806187. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 31.58/ 21.61 seconds. +--executable xintprc finished with status 0 in 21.80 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.260821501776 a.u. + The total correlation energy is -1.775259620546 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10750143E+00. + Largest element of DIIS residual : -0.10750143E+00. + The total correlation energy is -2.224932184436 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11461972E+00. + Largest element of DIIS residual : -0.42995906E-01. + The total correlation energy is -2.025378235626 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.44009617E-01. + Largest element of DIIS residual : -0.17576592E-01. + The total correlation energy is -2.029774240835 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17461757E-01. + Largest element of DIIS residual : -0.97295652E-02. + The total correlation energy is -2.056101793475 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50400227E-02. + Largest element of DIIS residual : -0.45514281E-02. + The total correlation energy is -2.056727374729 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40078922E-02. + Largest element of DIIS residual : -0.26004465E-02. + The total correlation energy is -2.056036780619 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14747994E-02. + Largest element of DIIS residual : -0.78058758E-03. + The total correlation energy is -2.057233981667 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.54379530E-03. + Largest element of DIIS residual : -0.41662810E-03. + The total correlation energy is -2.056943639532 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.38208985E-03. + Largest element of DIIS residual : -0.17569314E-03. + The total correlation energy is -2.056827033701 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23415796E-03. + Largest element of DIIS residual : -0.63884947E-04. + The total correlation energy is -2.056923412772 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.55826344E-04. + Largest element of DIIS residual : 0.45194277E-04. + The total correlation energy is -2.056880475384 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.44313385E-04. + Largest element of DIIS residual : -0.40243521E-04. + The total correlation energy is -2.056893249725 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20301605E-04. + Largest element of DIIS residual : 0.15565116E-04. + The total correlation energy is -2.056902982028 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.19606826E-04. + Largest element of DIIS residual : 0.10413069E-04. + The total correlation energy is -2.056897795344 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.64298035E-05. + Largest element of DIIS residual : 0.56450019E-05. + The total correlation energy is -2.056897546810 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.52789791E-05. + Largest element of DIIS residual : 0.46080696E-05. + The total correlation energy is -2.056898500193 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.31517416E-05. + Largest element of DIIS residual : 0.27091522E-05. + The total correlation energy is -2.056895489703 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10079385E-05. + Largest element of DIIS residual : 0.15126828E-05. + The total correlation energy is -2.056896629125 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11720847E-05. + Largest element of DIIS residual : 0.94431504E-06. + The total correlation energy is -2.056896162100 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10927532E-05. + Largest element of DIIS residual : 0.67323811E-06. + The total correlation energy is -2.056895633179 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46547488E-06. + Largest element of DIIS residual : 0.23705410E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.056895526049 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13210 [ 29 236 ]-0.10367 [ 26 178 ]-0.10367 +[ 26 179 ]-0.06821 [ 29 237 ]-0.06821 [ 11 42 ] 0.06508 +[ 27 236 ]-0.05799 [ 22 178 ]-0.05799 [ 17 122 ] 0.04990 +[ 11 49 ]-0.04820 [ 22 179 ]-0.03899 [ 27 237 ]-0.03899 +[ 8 36 ] 0.03510 [ 15 121 ] 0.03510 [ 11 63 ] 0.03339 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3117075894. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 29 29 236 236]-0.04071 [ 26 26 178 178]-0.04071 [ 19 19 123 123]-0.03896 +[ 12 12 37 37]-0.03896 [ 29 11 236 46] 0.03019 [ 11 29 46 236] 0.03019 +[ 26 11 178 46] 0.03019 [ 11 26 46 178] 0.03019 [ 29 26 236 178]-0.02769 +[ 26 29 178 236]-0.02769 [ 17 17 122 122]-0.02726 [ 26 26 179 178]-0.02712 +[ 26 26 178 179]-0.02712 [ 29 29 237 236]-0.02712 [ 29 29 236 237]-0.02712 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7502842022. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.260821501776 -1828.272301570373 DIIS + 1 -1.775259620546 -1827.786739689143 DIIS + 2 -2.224932184436 -1828.236412253033 DIIS + 3 -2.025378235626 -1828.036858304223 DIIS + 4 -2.029774240835 -1828.041254309433 DIIS + 5 -2.056101793475 -1828.067581862072 DIIS + 6 -2.056727374729 -1828.068207443326 DIIS + 7 -2.056036780619 -1828.067516849216 DIIS + 8 -2.057233981667 -1828.068714050264 DIIS + 9 -2.056943639532 -1828.068423708129 DIIS + 10 -2.056827033701 -1828.068307102298 DIIS + 11 -2.056923412772 -1828.068403481370 DIIS + 12 -2.056880475384 -1828.068360543981 DIIS + 13 -2.056893249725 -1828.068373318322 DIIS + 14 -2.056902982028 -1828.068383050625 DIIS + 15 -2.056897795344 -1828.068377863941 DIIS + 16 -2.056897546810 -1828.068377615407 DIIS + 17 -2.056898500193 -1828.068378568790 DIIS + 18 -2.056895489703 -1828.068375558300 DIIS + 19 -2.056896629125 -1828.068376697722 DIIS + 20 -2.056896162100 -1828.068376230697 DIIS + 21 -2.056895526049 -1828.068375594647 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068375594647 + E(CCSD + T(CCSD)) = -1828.239633755237 + E(CCSD(T)) = -1828.201466135695 + @CHECKOUT-I, Total execution time (CPU/WALL): 230080.68/ 7313.81 seconds. +--executable xvcc finished with status 0 in 7313.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.62975984E-01. + Largest element of DIIS residual : 0.62975984E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.60033404E-01. + Largest element of DIIS residual : 0.95683230E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.94185989E-02. + Largest element of DIIS residual : 0.24201629E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22213959E-02. + Largest element of DIIS residual : 0.15522224E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12258781E-02. + Largest element of DIIS residual : 0.71294182E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72401151E-03. + Largest element of DIIS residual : 0.54279010E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35190732E-03. + Largest element of DIIS residual : 0.23332246E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18317106E-03. + Largest element of DIIS residual : 0.11929715E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.95360276E-04. + Largest element of DIIS residual : 0.67316514E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40132857E-04. + Largest element of DIIS residual : 0.26526698E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22267547E-04. + Largest element of DIIS residual : 0.13297824E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.82421428E-05. + Largest element of DIIS residual : 0.51460048E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.57038576E-05. + Largest element of DIIS residual : 0.33376650E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.22899630E-05. + Largest element of DIIS residual : -0.21085033E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17401618E-05. + Largest element of DIIS residual : 0.12473061E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.89621367E-06. + Largest element of DIIS residual : 0.65841442E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5294.67/ 248.61 seconds. +--executable xlambda finished with status 0 in 248.69 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.012 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.011480068597166 0.0000000000D+00 + + + calling reload -8975336024508 -8975336024797 -8975335929060 -8975335845539 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000469 + E(SCF)= -1826.011480068597166 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3772896978 -7112.4376420189 A1' A1 (1) + 2 2 -31.9544109643 -869.5237280706 A1' A1 (1) + 3 182 -27.4401068323 -746.6832675510 A2'' B2 (3) + 4 3 -27.4293662616 -746.3910017628 E' A1 (1) + 5 112 -27.4293662616 -746.3910017628 E' B1 (2) + 6 183 -20.6955153481 -563.1536027983 E B2 (3) + 7 4 -20.6955146439 -563.1535836344 E A1 (1) + 8 5 -20.6721503116 -562.5178078314 A1 (1) + 9 113 -20.6721500993 -562.5178020550 B1 (2) + 10 6 -20.6721500993 -562.5178020550 A1 (1) + 11 184 -11.4190819122 -310.7290159884 E B2 (3) + 12 7 -11.4190796226 -310.7289536847 E A1 (1) + 13 8 -11.4040847124 -310.3209214358 A1 (1) + 14 114 -11.4040801026 -310.3207959954 B1 (2) + 15 9 -11.4040801026 -310.3207959954 A1 (1) + 16 10 -4.1383145313 -112.6092633419 A1' A1 (1) + 17 185 -2.7272460188 -74.2121370441 A2'' B2 (3) + 18 11 -2.7143859686 -73.8621972877 E' A1 (1) + 19 115 -2.7143859686 -73.8621972877 E' B1 (2) + 20 12 -1.5295935142 -41.6223555608 A1' A1 (1) + 21 186 -1.5294967912 -41.6197235948 A2'' B2 (3) + 22 13 -1.5071425083 -41.0114326329 A1' A1 (1) + 23 14 -1.5069332775 -41.0057391720 E' A1 (1) + 24 116 -1.5069332775 -41.0057391720 E' B1 (2) + 25 15 -0.8706498216 -23.6915861035 A1' A1 (1) + 26 187 -0.8312713356 -22.6200430237 A2'' B2 (3) + 27 16 -0.8119964137 -22.0955457333 E' A1 (1) + 28 117 -0.8119964137 -22.0955457333 E' B1 (2) + 29 17 -0.8111064716 -22.0713291768 A1' A1 (1) + 30 18 -0.7329595781 -19.9448440972 A1' A1 (1) + 31 188 -0.6719638430 -18.2850657636 E'' B2 (3) + 32 252 -0.6719638430 -18.2850657636 E'' A2 (4) + 33 189 -0.6705526716 -18.2466658358 A2'' B2 (3) + 34 118 -0.6687260374 -18.1969605942 E' B1 (2) + 35 19 -0.6687260374 -18.1969605942 E' A1 (1) + 36 20 -0.6468718809 -17.6022787611 E' A1 (1) + 37 119 -0.6468718809 -17.6022787611 E' B1 (2) + 38 120 -0.6354201562 -17.2906614895 A2' B1 (2) + 39 190 -0.6286527200 -17.1065101902 E'' B2 (3) + 40 253 -0.6286527200 -17.1065101902 E'' A2 (4) + 41 121 -0.6261287204 -17.0378286693 E' B1 (2) + 42 21 -0.6261287204 -17.0378286693 E' A1 (1) + 43 22 -0.6104302176 -16.6106506890 A1' A1 (1) + 44 191 -0.6040549248 -16.4371701531 A2'' B2 (3) + 45 254 -0.4865689714 -13.2402148322 E'' A2 (4) + 46 192 -0.4865689714 -13.2402148322 E'' B2 (3) + 47 122 -0.3522854540 -9.5861745549 E' B1 (2) + 48 23 -0.3522854540 -9.5861745549 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215927677 0.5875690807 A1' A1 (1) + 50 193 0.0288275746 0.7844381838 A2'' B2 (3) + 51 25 0.0301172663 0.8195324805 E' A1 (1) + 52 123 0.0301172663 0.8195324805 E' B1 (2) + 53 194 0.0797422988 2.1698982670 E'' B2 (3) + 54 255 0.0797422988 2.1698982671 E'' A2 (4) + 55 26 0.0798175186 2.1719451004 E' A1 (1) + 56 124 0.0798175187 2.1719451027 E' B1 (2) + 57 27 0.0817275064 2.2239185116 A1' A1 (1) + 58 28 0.0910234259 2.4768733401 A1' A1 (1) + 59 195 0.0992489122 2.7007002025 E'' B2 (3) + 60 256 0.0992489122 2.7007002026 E'' A2 (4) + 61 196 0.1003190564 2.7298203065 A2'' B2 (3) + 62 29 0.1085431853 2.9536102316 E' A1 (1) + 63 125 0.1085431854 2.9536102324 E' B1 (2) + 64 30 0.1221832312 3.3247747503 E' A1 (1) + 65 126 0.1221832312 3.3247747503 E' B1 (2) + 66 127 0.1277023689 3.4749581201 A2' B1 (2) + 67 197 0.1292180829 3.5162027970 A2'' B2 (3) + 68 198 0.1294067691 3.5213372086 A2'' B2 (3) + 69 31 0.1354550190 3.6859184553 E' A1 (1) + 70 128 0.1354550191 3.6859184573 E' B1 (2) + 71 32 0.1362986388 3.7088745170 A1' A1 (1) + 72 33 0.1434446864 3.9033283580 E' A1 (1) + 73 129 0.1434446864 3.9033283581 E' B1 (2) + 74 257 0.1438530996 3.9144418459 E'' A2 (4) + 75 199 0.1438530996 3.9144418462 E'' B2 (3) + 76 130 0.1509498377 4.1075539087 A2' B1 (2) + 77 34 0.1749777526 4.7613867127 A1' A1 (1) + 78 35 0.1794847376 4.8840280102 E' A1 (1) + 79 131 0.1794847379 4.8840280172 E' B1 (2) + 80 200 0.1829060638 4.9771270282 E'' B2 (3) + 81 258 0.1829060638 4.9771270284 E'' A2 (4) + 82 201 0.2042118802 5.5568877668 E'' B2 (3) + 83 259 0.2042118802 5.5568877671 E'' A2 (4) + 84 202 0.2069342346 5.6309667965 A2'' B2 (3) + 85 36 0.2208492558 6.0096137743 A1' A1 (1) + 86 37 0.2327563099 6.3336211882 E' A1 (1) + 87 132 0.2327563101 6.3336211935 E' B1 (2) + 88 38 0.2483717505 6.7585389273 A1' A1 (1) + 89 39 0.2535365866 6.8990812652 E' A1 (1) + 90 133 0.2535365870 6.8990812755 E' B1 (2) + 91 203 0.2747426472 7.4761275091 A2'' B2 (3) + 92 40 0.2976025631 8.0981774461 A1' A1 (1) + 93 41 0.3158719504 8.5953127483 E' A1 (1) + 94 134 0.3158719504 8.5953127487 E' B1 (2) + 95 204 0.3179156794 8.6509254411 A2'' B2 (3) + 96 135 0.3397215970 9.2442946248 E' B1 (2) + 97 42 0.3397215970 9.2442946251 E' A1 (1) + 98 43 0.3451678639 9.3924950819 A1' A1 (1) + 99 260 0.3466061257 9.4316321754 E'' A2 (4) + 100 205 0.3466061257 9.4316321756 E'' B2 (3) + 101 44 0.3515564978 9.5663386486 A1' A1 (1) + 102 206 0.3537698544 9.6265671425 A2'' B2 (3) + 103 136 0.3559439304 9.6857267596 A2' B1 (2) + 104 207 0.3680601144 10.0154248884 E'' B2 (3) + 105 261 0.3680601145 10.0154248886 E'' A2 (4) + 106 45 0.3843528580 10.4587729796 E' A1 (1) + 107 137 0.3843528583 10.4587729873 E' B1 (2) + 108 46 0.4176100509 11.3637472055 A1' A1 (1) + 109 208 0.4192862622 11.4093592358 E'' B2 (3) + 110 262 0.4192862622 11.4093592362 E'' A2 (4) + 111 138 0.4611015442 12.5472109062 E' B1 (2) + 112 47 0.4611015443 12.5472109078 E' A1 (1) + 113 48 0.4861518254 13.2288637107 A1' A1 (1) + 114 263 0.4922757127 13.3955031570 A1'' A2 (4) + 115 49 0.5002558108 13.6126526671 E' A1 (1) + 116 139 0.5002558113 13.6126526802 E' B1 (2) + 117 209 0.5072174613 13.8020888072 A2'' B2 (3) + 118 210 0.5113279654 13.9139413104 E'' B2 (3) + 119 264 0.5113279654 13.9139413105 E'' A2 (4) + 120 50 0.5115727636 13.9206026066 A1' A1 (1) + 121 51 0.5569516649 15.1554252888 E' A1 (1) + 122 140 0.5569516649 15.1554252901 E' B1 (2) + 123 52 0.5812337901 15.8161755061 E' A1 (1) + 124 141 0.5812337901 15.8161755074 E' B1 (2) + 125 211 0.5907975126 16.0764176260 A2'' B2 (3) + 126 212 0.6081167724 16.5476986454 E'' B2 (3) + 127 265 0.6081167724 16.5476986454 E'' A2 (4) + 128 53 0.6112981269 16.6342677032 E' A1 (1) + 129 142 0.6112981270 16.6342677064 E' B1 (2) + 130 54 0.6218338915 16.9209604319 A1' A1 (1) + 131 143 0.6762492157 18.4016766815 A2' B1 (2) + 132 213 0.6762606383 18.4019875060 A2'' B2 (3) + 133 55 0.6765448933 18.4097224780 A1' A1 (1) + 134 56 0.6926122665 18.8469379325 E' A1 (1) + 135 144 0.6926122667 18.8469379371 E' B1 (2) + 136 266 0.7262480952 19.7622153633 E'' A2 (4) + 137 214 0.7262480952 19.7622153633 E'' B2 (3) + 138 57 0.7408237859 20.1588400686 A1' A1 (1) + 139 58 0.7716356060 20.9972723190 E' A1 (1) + 140 145 0.7716356060 20.9972723212 E' B1 (2) + 141 215 0.7855326666 21.3754305649 A2'' B2 (3) + 142 216 0.7936646483 21.5967130357 E'' B2 (3) + 143 267 0.7936646483 21.5967130359 E'' A2 (4) + 144 59 0.8524877162 23.1973700901 E' A1 (1) + 145 146 0.8524877165 23.1973700970 E' B1 (2) + 146 60 0.8684657240 23.6321537857 A1' A1 (1) + 147 217 0.8874962753 24.1500014143 A2'' B2 (3) + 148 61 0.9164473965 24.9378014711 A1' A1 (1) + 149 147 0.9408752461 25.6025170528 E' B1 (2) + 150 62 0.9408752461 25.6025170529 E' A1 (1) + 151 63 0.9487340432 25.8163657935 A1' A1 (1) + 152 218 0.9561360412 26.0177843993 E'' B2 (3) + 153 268 0.9561360412 26.0177843994 E'' A2 (4) + 154 64 1.0233785213 27.8475453057 E' A1 (1) + 155 148 1.0233785214 27.8475453094 E' B1 (2) + 156 149 1.0320286666 28.0829277261 A2' B1 (2) + 157 65 1.0794954176 29.3745636865 E' A1 (1) + 158 150 1.0794954183 29.3745637049 E' B1 (2) + 159 66 1.0977917149 29.8724312484 A1' A1 (1) + 160 219 1.1034323057 30.0259195265 A2'' B2 (3) + 161 269 1.1135740703 30.3018909706 E'' A2 (4) + 162 220 1.1135740703 30.3018909708 E'' B2 (3) + 163 270 1.1265693501 30.6555105126 A1'' A2 (4) + 164 221 1.1500126158 31.2934342037 A2'' B2 (3) + 165 67 1.1574787323 31.4965975611 A1' A1 (1) + 166 151 1.1634741002 31.6597398157 E' B1 (2) + 167 68 1.1634741002 31.6597398160 E' A1 (1) + 168 69 1.1852353964 32.2518947895 E' A1 (1) + 169 152 1.1852353965 32.2518947938 E' B1 (2) + 170 153 1.1915911090 32.4248425240 A2' B1 (2) + 171 271 1.2022408317 32.7146362096 E'' A2 (4) + 172 222 1.2022408317 32.7146362096 E'' B2 (3) + 173 223 1.2536702974 34.1141031200 E'' B2 (3) + 174 272 1.2536702974 34.1141031201 E'' A2 (4) + 175 273 1.2803259479 34.8394402440 E'' A2 (4) + 176 224 1.2803259479 34.8394402440 E'' B2 (3) + 177 154 1.2976385858 35.3105410718 E' B1 (2) + 178 70 1.2976385858 35.3105410725 E' A1 (1) + 179 225 1.3204571791 35.9314665627 A2'' B2 (3) + 180 226 1.3523590203 36.7995597962 E'' B2 (3) + 181 274 1.3523590203 36.7995597963 E'' A2 (4) + 182 71 1.3557354491 36.8914370935 A1' A1 (1) + 183 227 1.3670770578 37.2000579560 A2'' B2 (3) + 184 72 1.3915576540 37.8662088458 E' A1 (1) + 185 155 1.3915576540 37.8662088475 E' B1 (2) + 186 73 1.4185309419 38.6001893252 A1' A1 (1) + 187 228 1.4348280650 39.0436565905 A2'' B2 (3) + 188 74 1.4378567655 39.1260717198 E' A1 (1) + 189 156 1.4378567655 39.1260717207 E' B1 (2) + 190 75 1.4649642504 39.8637038838 E' A1 (1) + 191 157 1.4649642506 39.8637038917 E' B1 (2) + 192 229 1.4910924584 40.5746885715 E'' B2 (3) + 193 275 1.4910924585 40.5746885719 E'' A2 (4) + 194 76 1.5054245395 40.9646843232 A1' A1 (1) + 195 77 1.5514701143 42.2176481125 E' A1 (1) + 196 158 1.5514701143 42.2176481141 E' B1 (2) + 197 159 1.5664179888 42.6244004576 A2' B1 (2) + 198 78 1.5946828502 43.3935264384 A1' A1 (1) + 199 79 1.6346115100 44.4800405099 E' A1 (1) + 200 160 1.6346115102 44.4800405136 E' B1 (2) + 201 276 1.6446785928 44.7539797595 A1'' A2 (4) + 202 230 1.6772118439 45.6392545281 E'' B2 (3) + 203 277 1.6772118439 45.6392545281 E'' A2 (4) + 204 80 1.6973680949 46.1877340010 A1' A1 (1) + 205 81 1.7007006344 46.2784170119 E' A1 (1) + 206 161 1.7007006345 46.2784170128 E' B1 (2) + 207 231 1.7283563061 47.0309660959 E'' B2 (3) + 208 278 1.7283563061 47.0309660959 E'' A2 (4) + 209 232 1.7383786069 47.3036867666 A2'' B2 (3) + 210 82 1.7490494893 47.5940562387 E' A1 (1) + 211 162 1.7490494895 47.5940562443 E' B1 (2) + 212 233 1.7644869971 48.0141321821 E'' B2 (3) + 213 279 1.7644869971 48.0141321821 E'' A2 (4) + 214 234 1.8460398898 50.2332992118 E'' B2 (3) + 215 280 1.8460398898 50.2332992118 E'' A2 (4) + 216 163 1.8764146862 51.0598394436 A2' B1 (2) + 217 83 1.8778718189 51.0994900392 A1' A1 (1) + 218 84 1.8815496505 51.1995689259 E' A1 (1) + 219 164 1.8815496506 51.1995689293 E' B1 (2) + 220 235 1.9185075121 52.2052434664 A2'' B2 (3) + 221 85 1.9662489468 53.5043539500 E' A1 (1) + 222 165 1.9662489471 53.5043539604 E' B1 (2) + 223 86 2.0063129879 54.5945519342 E' A1 (1) + 224 166 2.0063129880 54.5945519357 E' B1 (2) + 225 236 2.0449780612 55.6466820679 E'' B2 (3) + 226 281 2.0449780612 55.6466820681 E'' A2 (4) + 227 237 2.1001028253 57.1467031592 A2'' B2 (3) + 228 87 2.1634382775 58.8701484306 A1' A1 (1) + 229 282 2.1895745841 59.5813534905 E'' A2 (4) + 230 238 2.1895745841 59.5813534905 E'' B2 (3) + 231 88 2.2683743636 61.7256045036 A1' A1 (1) + 232 89 2.3313174115 63.4383719116 E' A1 (1) + 233 167 2.3313174151 63.4383720099 E' B1 (2) + 234 239 2.3341058114 63.5142481307 A2'' B2 (3) + 235 90 2.3882930947 64.9887590723 E' A1 (1) + 236 168 2.3882930949 64.9887590763 E' B1 (2) + 237 91 2.4781940422 67.4350882212 A1' A1 (1) + 238 92 2.5616945478 69.7072524945 E' A1 (1) + 239 169 2.5616945489 69.7072525229 E' B1 (2) + 240 170 2.6428260611 71.9149532083 A2' B1 (2) + 241 240 2.7544941149 74.9535954343 A2'' B2 (3) + 242 93 2.7675380458 75.3085388396 E' A1 (1) + 243 171 2.7675380471 75.3085388744 E' B1 (2) + 244 241 2.8077271407 76.4021397083 E'' B2 (3) + 245 283 2.8077271407 76.4021397083 E'' A2 (4) + 246 94 2.9408903965 80.0256961155 A1' A1 (1) + 247 242 2.9559006585 80.4341461112 A2'' B2 (3) + 248 95 3.1005189360 84.3694095057 A1' A1 (1) + 249 96 3.1309785523 85.1982578050 E' A1 (1) + 250 172 3.1309785524 85.1982578071 E' B1 (2) + 251 97 3.1790446283 86.5062022261 A1' A1 (1) + 252 98 3.2605496051 88.7240653984 A1' A1 (1) + 253 243 3.2990097433 89.7706189659 A2'' B2 (3) + 254 284 3.5937300016 97.7903649097 A1'' A2 (4) + 255 99 3.6146818966 98.3604949581 E' A1 (1) + 256 173 3.6146818966 98.3604949581 E' B1 (2) + 257 244 3.6210129853 98.5327726396 E'' B2 (3) + 258 285 3.6210129853 98.5327726396 E'' A2 (4) + 259 286 3.6670275270 99.7848919766 E'' A2 (4) + 260 245 3.6670275270 99.7848919766 E'' B2 (3) + 261 100 3.6700397848 99.8668596763 E' A1 (1) + 262 174 3.6700397848 99.8668596775 E' B1 (2) + 263 101 3.6951627672 100.5504907829 E' A1 (1) + 264 175 3.6951627672 100.5504907849 E' B1 (2) + 265 102 3.7227076437 101.3000249802 A1' A1 (1) + 266 246 3.7310073121 101.5258704381 E'' B2 (3) + 267 287 3.7310073121 101.5258704381 E'' A2 (4) + 268 103 3.7773533535 102.7870103390 E' A1 (1) + 269 176 3.7773533535 102.7870103402 E' B1 (2) + 270 247 3.7783051470 102.8129099565 A2'' B2 (3) + 271 248 3.8077605265 103.6144315811 E'' B2 (3) + 272 288 3.8077605265 103.6144315811 E'' A2 (4) + 273 177 3.8435004838 104.5869652628 A2' B1 (2) + 274 104 3.8618022605 105.0849819244 E' A1 (1) + 275 178 3.8618022605 105.0849819248 E' B1 (2) + 276 105 3.9084837531 106.3552499190 A1' A1 (1) + 277 106 4.1524060077 112.9927119083 A1' A1 (1) + 278 249 4.1584366514 113.1568140666 A2'' B2 (3) + 279 107 4.1937510117 114.1177666623 E' A1 (1) + 280 179 4.1937510118 114.1177666660 E' B1 (2) + 281 108 4.2861541541 116.6321839986 A1' A1 (1) + 282 250 4.3091791046 117.2587247539 E'' B2 (3) + 283 289 4.3091791046 117.2587247539 E'' A2 (4) + 284 109 4.6606492302 126.8227130970 A1' A1 (1) + 285 180 4.6667538904 126.9888293441 A2' B1 (2) + 286 110 4.7555606931 129.4053853027 E' A1 (1) + 287 181 4.7555606932 129.4053853044 E' B1 (2) + 288 111 4.9269745792 134.0697942780 A1' A1 (1) + 289 251 4.9767291584 135.4236852075 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 15.60/ 2.59 seconds. +--executable xvscf finished with status 0 in 2.62 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250588 AO integrals were read. + 25765161 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041325 AO integrals were read. + 45343353 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731233 AO integrals were read. + 88336239 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855333 AO integrals were read. + 61987779 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3772897 1 146 0.2327563 2 + 2 -31.9544110 1 147 0.2535366 2 + 3 -27.4293663 1 148 0.3158720 2 + 4 -20.6955146 1 149 0.3397216 2 + 5 -20.6721503 1 150 0.3559439 2 + 6 -20.6721501 1 151 0.3843529 2 + 7 -11.4190796 1 152 0.4611015 2 + 8 -11.4040847 1 153 0.5002558 2 + 9 -11.4040801 1 154 0.5569517 2 + 10 -4.1383145 1 155 0.5812338 2 + 11 -2.7143860 1 156 0.6112981 2 + 12 -1.5295935 1 157 0.6762492 2 + 13 -1.5071425 1 158 0.6926123 2 + 14 -1.5069333 1 159 0.7716356 2 + 15 -0.8706498 1 160 0.8524877 2 + 16 -0.8119964 1 161 0.9408752 2 + 17 -0.8111065 1 162 1.0233785 2 + 18 -0.7329596 1 163 1.0320287 2 + 19 -0.6687260 1 164 1.0794954 2 + 20 -0.6468719 1 165 1.1634741 2 + 21 -0.6261287 1 166 1.1852354 2 + 22 -0.6104302 1 167 1.1915911 2 + 23 -0.3522855 1 168 1.2976386 2 + 24 -27.4293663 2 169 1.3915577 2 + 25 -20.6721501 2 170 1.4378568 2 + 26 -11.4040801 2 171 1.4649643 2 + 27 -2.7143860 2 172 1.5514701 2 + 28 -1.5069333 2 173 1.5664180 2 + 29 -0.8119964 2 174 1.6346115 2 + 30 -0.6687260 2 175 1.7007006 2 + 31 -0.6468719 2 176 1.7490495 2 + 32 -0.6354202 2 177 1.8764147 2 + 33 -0.6261287 2 178 1.8815497 2 + 34 -0.3522855 2 179 1.9662489 2 + 35 -27.4401068 3 180 2.0063130 2 + 36 -20.6955153 3 181 2.3313174 2 + 37 -11.4190819 3 182 2.3882931 2 + 38 -2.7272460 3 183 2.5616945 2 + 39 -1.5294968 3 184 2.6428261 2 + 40 -0.8312713 3 185 2.7675380 2 + 41 -0.6719638 3 186 3.1309786 2 + 42 -0.6705527 3 187 3.6146819 2 + 43 -0.6286527 3 188 3.6700398 2 + 44 -0.6040549 3 189 3.6951628 2 + 45 -0.4865690 3 190 3.7773534 2 + 46 -0.6719638 4 191 3.8435005 2 + 47 -0.6286527 4 192 3.8618023 2 + 48 -0.4865690 4 193 4.1937510 2 + 49 0.0215928 1 194 4.6667539 2 + 50 0.0301173 1 195 4.7555607 2 + 51 0.0798175 1 196 0.0288276 3 + 52 0.0817275 1 197 0.0797423 3 + 53 0.0910234 1 198 0.0992489 3 + 54 0.1085432 1 199 0.1003191 3 + 55 0.1221832 1 200 0.1292181 3 + 56 0.1354550 1 201 0.1294068 3 + 57 0.1362986 1 202 0.1438531 3 + 58 0.1434447 1 203 0.1829061 3 + 59 0.1749778 1 204 0.2042119 3 + 60 0.1794847 1 205 0.2069342 3 + 61 0.2208493 1 206 0.2747426 3 + 62 0.2327563 1 207 0.3179157 3 + 63 0.2483718 1 208 0.3466061 3 + 64 0.2535366 1 209 0.3537699 3 + 65 0.2976026 1 210 0.3680601 3 + 66 0.3158720 1 211 0.4192863 3 + 67 0.3397216 1 212 0.5072175 3 + 68 0.3451679 1 213 0.5113280 3 + 69 0.3515565 1 214 0.5907975 3 + 70 0.3843529 1 215 0.6081168 3 + 71 0.4176101 1 216 0.6762606 3 + 72 0.4611015 1 217 0.7262481 3 + 73 0.4861518 1 218 0.7855327 3 + 74 0.5002558 1 219 0.7936646 3 + 75 0.5115728 1 220 0.8874963 3 + 76 0.5569517 1 221 0.9561360 3 + 77 0.5812338 1 222 1.1034323 3 + 78 0.6112981 1 223 1.1135741 3 + 79 0.6218339 1 224 1.1500126 3 + 80 0.6765449 1 225 1.2022408 3 + 81 0.6926123 1 226 1.2536703 3 + 82 0.7408238 1 227 1.2803259 3 + 83 0.7716356 1 228 1.3204572 3 + 84 0.8524877 1 229 1.3523590 3 + 85 0.8684657 1 230 1.3670771 3 + 86 0.9164474 1 231 1.4348281 3 + 87 0.9408752 1 232 1.4910925 3 + 88 0.9487340 1 233 1.6772118 3 + 89 1.0233785 1 234 1.7283563 3 + 90 1.0794954 1 235 1.7383786 3 + 91 1.0977917 1 236 1.7644870 3 + 92 1.1574787 1 237 1.8460399 3 + 93 1.1634741 1 238 1.9185075 3 + 94 1.1852354 1 239 2.0449781 3 + 95 1.2976386 1 240 2.1001028 3 + 96 1.3557354 1 241 2.1895746 3 + 97 1.3915577 1 242 2.3341058 3 + 98 1.4185309 1 243 2.7544941 3 + 99 1.4378568 1 244 2.8077271 3 + 100 1.4649643 1 245 2.9559007 3 + 101 1.5054245 1 246 3.2990097 3 + 102 1.5514701 1 247 3.6210130 3 + 103 1.5946829 1 248 3.6670275 3 + 104 1.6346115 1 249 3.7310073 3 + 105 1.6973681 1 250 3.7783051 3 + 106 1.7007006 1 251 3.8077605 3 + 107 1.7490495 1 252 4.1584367 3 + 108 1.8778718 1 253 4.3091791 3 + 109 1.8815497 1 254 4.9767292 3 + 110 1.9662489 1 255 0.0797423 4 + 111 2.0063130 1 256 0.0992489 4 + 112 2.1634383 1 257 0.1438531 4 + 113 2.2683744 1 258 0.1829061 4 + 114 2.3313174 1 259 0.2042119 4 + 115 2.3882931 1 260 0.3466061 4 + 116 2.4781940 1 261 0.3680601 4 + 117 2.5616945 1 262 0.4192863 4 + 118 2.7675380 1 263 0.4922757 4 + 119 2.9408904 1 264 0.5113280 4 + 120 3.1005189 1 265 0.6081168 4 + 121 3.1309786 1 266 0.7262481 4 + 122 3.1790446 1 267 0.7936646 4 + 123 3.2605496 1 268 0.9561360 4 + 124 3.6146819 1 269 1.1135741 4 + 125 3.6700398 1 270 1.1265694 4 + 126 3.6951628 1 271 1.2022408 4 + 127 3.7227076 1 272 1.2536703 4 + 128 3.7773534 1 273 1.2803259 4 + 129 3.8618023 1 274 1.3523590 4 + 130 3.9084838 1 275 1.4910925 4 + 131 4.1524060 1 276 1.6446786 4 + 132 4.1937510 1 277 1.6772118 4 + 133 4.2861542 1 278 1.7283563 4 + 134 4.6606492 1 279 1.7644870 4 + 135 4.7555607 1 280 1.8460399 4 + 136 4.9269746 1 281 2.0449781 4 + 137 0.0301173 2 282 2.1895746 4 + 138 0.0798175 2 283 2.8077271 4 + 139 0.1085432 2 284 3.5937300 4 + 140 0.1221832 2 285 3.6210130 4 + 141 0.1277024 2 286 3.6670275 4 + 142 0.1354550 2 287 3.7310073 4 + 143 0.1434447 2 288 3.8077605 4 + 144 0.1509498 2 289 4.3091791 4 + 145 0.1794847 2 +------------------------------------------------------------------------ + -261.37728969777021 -31.954410964294695 -27.429366261578018 -20.695514643859589 -20.672150311602088 -20.672150099322391 -11.419079622562961 -11.404084712423238 -11.404080102572227 -4.1383145313329752 -2.7143859686196086 -1.5295935141921198 -1.5071425083411440 -1.5069332774899296 -0.87064982163000715 -0.81199641372459641 -0.81110647159533655 -0.73295957812890389 -0.66872603743614689 -0.64687188087382153 -0.62612872042860412 -0.61043021756034033 -0.35228545399606082 -27.429366261577812 -20.672150099323147 -11.404080102572760 -2.7143859686190410 -1.5069332774897144 -0.81199641372447207 -0.66872603743618941 -0.64687188087380010 -0.63542015616482372 -0.62612872042866863 -0.35228545399622480 -27.440106832310533 -20.695515348121642 -11.419081912180950 -2.7272460188160617 -1.5294967912130391 -0.83127133564620204 -0.67196384302947931 -0.67055267156135434 -0.62865272003018247 -0.60405492478868028 -0.48656897143147121 -0.67196384302938017 -0.62865272003009109 -0.48656897143156846 2.1592767704941600E-002 3.0117266308973361E-002 7.9817518590290251E-002 8.1727506424094071E-002 9.1023425884893608E-002 0.10854318533480237 0.12218323123760085 0.13545501899328014 0.13629863879029483 0.14344468638882243 0.17497775260873047 0.17948473763390890 0.22084925584047074 0.23275630992857047 0.24837175045253873 0.25353658664722384 0.29760256312859351 0.31587195042375821 0.33972159699469667 0.34516786389693815 0.35155649780729592 0.38435285798822016 0.41761005085481318 0.46110154428295153 0.48615182536740775 0.50025581084969106 0.51157276357241710 0.55695166489909942 0.58123379005002107 0.61129812691507734 0.62183389146957624 0.67654489326795075 0.69261226654461550 0.74082378585056829 0.77163560596651337 0.85248771622741837 0.86846572400618960 0.91644739646316109 0.94087524609062234 0.94873404317600629 1.0233785212748268 1.0794954175864548 1.0977917149319143 1.1574787322682172 1.1634741001826319 1.1852353963570526 1.2976385857861243 1.3557354490667055 1.3915576539848216 1.4185309419147627 1.4378567654799850 1.4649642503576885 1.5054245394683157 1.5514701142509473 1.5946828502062838 1.6346115100446899 1.6973680948901591 1.7007006344243738 1.7490494892908739 1.8778718188658257 1.8815496504991891 1.9662489467545885 2.0063129879036659 2.1634382774754441 2.2683743636349427 2.3313174115082238 2.3882930947295700 2.4781940421739406 2.5616945478217192 2.7675380458441321 2.9408903964633377 3.1005189359716536 3.1309785523428668 3.1790446282898599 3.2605496050742926 3.6146818966257577 3.6700397847567192 3.6951627671695420 3.7227076437493207 3.7773533534876407 3.8618022604620657 3.9084837531267618 4.1524060077123588 4.1937510116572749 4.2861541540959642 4.6606492302399323 4.7555606931306720 4.9269745792489896 3.0117266309363101E-002 7.9817518673207910E-002 0.10854318536336273 0.12218323124003647 0.12770236886029634 0.13545501906576124 0.14344468639224364 0.15094983773203838 0.17948473789231967 0.23275631012328848 0.25353658702712345 0.31587195043903016 0.33972159698325127 0.35594393042101491 0.38435285826936028 0.46110154422354066 0.50025581133006292 0.55695166494587045 0.58123379009988763 0.61129812703341602 0.67624921566793672 0.69261226671536380 0.77163560604586245 0.85248771648381305 0.94087524608569162 1.0233785214089206 1.0320286665808440 1.0794954182630705 1.1634741001706035 1.1852353965136295 1.1915911090373188 1.2976385857625681 1.3915576540483503 1.4378567655147283 1.4649642506495488 1.5514701143098601 1.5664179887884713 1.6346115101797920 1.7007006344566922 1.7490494894989566 1.8764146862018398 1.8815496506257725 1.9662489471369409 2.0063129879578043 2.3313174151199472 2.3882930948790184 2.5616945488668454 2.6428260611088055 2.7675380471254996 3.1309785524210629 3.6146818966266507 3.6700397848028485 3.6951627672441831 3.7773533535290666 3.8435004838020554 3.8618022604777567 4.1937510117926866 4.6667538903641077 4.7555606931903753 2.8827574557574339E-002 7.9742298844037648E-002 9.9248912220605917E-002 0.10031905641921963 0.12921808293825623 0.12940676910192722 0.14385309958774714 0.18290606379882524 0.20421188019387029 0.20693423460953730 0.27474264719265507 0.31791567940413351 0.34660612571446864 0.35376985436414377 0.36806011444404219 0.41928626222781651 0.50721746132204537 0.51132796542923176 0.59079751255824797 0.60811677238759276 0.67626063825758864 0.72624809524809941 0.78553266663129984 0.79366464829201211 0.88749627533917819 0.95613604118628959 1.1034323057044904 1.1135740702838370 1.1500126158129265 1.2022408316676803 1.2536702974084255 1.2803259478540390 1.3204571790590258 1.3523590203134557 1.3670770577598554 1.4348280650258092 1.4910924584420535 1.6772118439246870 1.7283563060567737 1.7383786068942806 1.7644869970898418 1.8460398897533299 1.9185075120568262 2.0449780612016917 2.1001028253186456 2.1895745840884429 2.3341058114194837 2.7544941149270001 2.8077271407045861 2.9559006585160783 3.2990097433232788 3.6210129853078437 3.6670275270381629 3.7310073121111040 3.7783051469755269 3.8077605264680523 4.1584366514290183 4.3091791045765007 4.9767291584107589 7.9742298844538428E-002 9.9248912225295041E-002 0.14385309957739489 0.18290606380617708 0.20421188020446368 0.34660612570847016 0.36806011445074344 0.41928626224220933 0.49227571270817960 0.51132796543310388 0.60811677238815354 0.72624809524741385 0.79366464829890582 0.95613604119098805 1.1135740702784114 1.1265693501128491 1.2022408316671391 1.2536702974138929 1.2803259478539359 1.3523590203154741 1.4910924584557712 1.6446785928385685 1.6772118439259582 1.7283563060574680 1.7644869970901615 1.8460398897534518 2.0449780612061108 2.1895745840875671 2.8077271407055466 3.5937300016017599 3.6210129853078681 3.6670275270381261 3.7310073121113385 3.8077605264688699 4.3091791045771188 + @CHECKOUT-I, Total execution time (CPU/WALL): 886.04/ 111.14 seconds. +--executable xvtran finished with status 0 in 111.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893322 + PPPH 85130634 + PPHH 16996834 + PHPH 8729985 + PHHH 3499664 + HHHH 182093 + + TOTAL 221432532 + @CHECKOUT-I, Total execution time (CPU/WALL): 26.97/ 24.60 seconds. +--executable xintprc finished with status 0 in 24.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.87/ 6.87 seconds. +--executable xfillfc finished with status 0 in 6.89 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00135 2.00116 2.00116 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98245 1.98225 1.98223 1.98223 1.98216 + 1.96279 1.96242 1.96236 1.96236 1.96190 1.95522 1.93869 1.93869 + 1.93854 1.93786 1.93786 1.93711 1.93711 1.93564 1.93142 1.93142 + 1.93098 1.93098 1.92798 1.91642 1.89786 1.89786 1.87651 1.87651 + 0.11933 0.11933 0.10715 0.10715 0.07963 0.07874 0.07554 0.07529 + 0.07529 0.06413 0.06413 0.02804 0.02658 0.02658 0.02616 0.02419 + 0.02276 0.02276 0.01990 0.01806 0.01806 0.01542 0.01302 0.01302 + 0.01252 0.01250 0.01226 0.01144 0.01144 0.01046 0.00951 0.00951 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00861 0.00861 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00763 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00621 + 0.00621 0.00589 0.00589 0.00535 0.00526 0.00526 0.00520 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00389 0.00389 0.00333 + 0.00333 0.00315 0.00306 0.00306 0.00297 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00232 0.00231 0.00231 0.00227 0.00213 0.00213 + 0.00204 0.00204 0.00199 0.00170 0.00155 0.00155 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00101 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00045 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00036 0.00036 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1284.22/ 143.80 seconds. +--executable xdens finished with status 0 in 144.03 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.86/ 45.58 seconds. +--executable xanti finished with status 0 in 45.74 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 981.43/ 32.21 seconds. +--executable xbcktrn finished with status 0 in 32.28 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z -0.0000000002 + C #2 y -2.9582083473 + C #2 z 0.0000000001 + C #3 x -2.6055253050 + C #3 z -1.5043007362 + C #4 z 1.5043007364 + O #5 y 3.5057151498 + O #5 z 0.0000000000 + O #6 x 3.0073213424 + O #6 z 1.7362777865 + O #7 z -1.7362777866 + + + FE#1 0.0000000000 0.0000000000 -0.0000000002 + C #2 1 0.0000000000 -1.4791041737 0.0000000000 + C #2 2 0.0000000000 1.4791041737 0.0000000000 + C #3 1 -1.3027626525 0.0000000000 -0.7521503681 + C #3 2 1.3027626525 0.0000000000 -0.7521503681 + C #4 0.0000000000 0.0000000000 1.5043007364 + O #5 1 0.0000000000 1.7528575749 0.0000000000 + O #5 2 0.0000000000 -1.7528575749 0.0000000000 + O #6 1 1.5036606712 0.0000000000 0.8681388933 + O #6 2 -1.5036606712 0.0000000000 0.8681388933 + O #7 0.0000000000 0.0000000000 -1.7362777866 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z 0.0000000120 + C #2 y 2.1315457600 + C #2 z -0.0000000101 + C #3 x 0.9073932440 + C #3 z 0.5238837380 + C #4 z -0.5238837407 + O #5 y -122.4275908029 + O #5 z 0.0000000006 + O #6 x -105.3473458655 + O #6 z -60.8223184928 + O #7 z 60.8223184930 + + + FE#1 0.0000000000 0.0000000000 0.0000000120 + C #2 1 0.0000000000 1.0657728800 -0.0000000050 + C #2 2 0.0000000000 -1.0657728800 -0.0000000050 + C #3 1 0.4536966220 0.0000000000 0.2619418690 + C #3 2 -0.4536966220 0.0000000000 0.2619418690 + C #4 0.0000000000 0.0000000000 -0.5238837407 + O #5 1 0.0000000000 -61.2137954015 0.0000000003 + O #5 2 0.0000000000 61.2137954015 0.0000000003 + O #6 1 -52.6736729327 0.0000000000 -30.4111592464 + O #6 2 52.6736729327 0.0000000000 -30.4111592464 + O #7 0.0000000000 0.0000000000 60.8223184930 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z -0.0000000004 + C #2 y -2.2615191592 + C #2 z 0.0000000003 + C #3 x -1.8989733472 + C #3 z -1.0963727734 + C #4 z 1.0963727735 + O #5 y 1.6183612212 + O #5 z -0.0000000000 + O #6 x 1.4237908962 + O #6 z 0.8220260572 + O #7 z -0.8220260571 + + + FE#1 0.0000000000 0.0000000000 -0.0000000004 + C #2 1 0.0000000000 -1.1307595796 0.0000000001 + C #2 2 0.0000000000 1.1307595796 0.0000000001 + C #3 1 -0.9494866736 0.0000000000 -0.5481863867 + C #3 2 0.9494866736 0.0000000000 -0.5481863867 + C #4 0.0000000000 0.0000000000 1.0963727735 + O #5 1 0.0000000000 0.8091806106 -0.0000000000 + O #5 2 0.0000000000 -0.8091806106 -0.0000000000 + O #6 1 0.7118954481 0.0000000000 0.4110130286 + O #6 2 -0.7118954481 0.0000000000 0.4110130286 + O #7 0.0000000000 0.0000000000 -0.8220260571 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.86 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z -0.0000000113 + C #2 y -15.7379858246 + C #2 z 0.0000000097 + C #3 x -12.6847312328 + C #3 z -7.3235329960 + C #4 z 7.3235329984 + O #5 y 71.9951355195 + O #5 z -0.0000000006 + O #6 x 62.0947654098 + O #6 z 35.8504295236 + O #7 z -35.8504295238 + + + FE#1 0.0000000000 0.0000000000 -0.0000000113 + C #2 1 0.0000000000 -7.8689929123 0.0000000049 + C #2 2 0.0000000000 7.8689929123 0.0000000049 + C #3 1 -6.3423656164 0.0000000000 -3.6617664980 + C #3 2 6.3423656164 0.0000000000 -3.6617664980 + C #4 0.0000000000 0.0000000000 7.3235329984 + O #5 1 0.0000000000 35.9975677597 -0.0000000003 + O #5 2 0.0000000000 -35.9975677597 -0.0000000003 + O #6 1 31.0473827049 0.0000000000 17.9252147618 + O #6 2 -31.0473827049 0.0000000000 17.9252147618 + O #7 0.0000000000 0.0000000000 -35.8504295238 + + + Evaluation of 2e integral derivatives required 4160.96 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0000366224 + C #2 z 0.0000000000 + C #3 x -0.0000320139 + C #3 z -0.0000184833 + C #4 z 0.0000184833 + O #5 y 0.0000540835 + O #5 z -0.0000000000 + O #6 x -0.0000363836 + O #6 z -0.0000210061 + O #7 z 0.0000210061 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0000183112 0.0000000000 + C #2 2 0.0000000000 -0.0000183112 0.0000000000 + C #3 1 -0.0000160070 0.0000000000 -0.0000092416 + C #3 2 0.0000160070 0.0000000000 -0.0000092416 + C #4 0.0000000000 0.0000000000 0.0000184833 + O #5 1 0.0000000000 0.0000270418 -0.0000000000 + O #5 2 0.0000000000 -0.0000270418 -0.0000000000 + O #6 1 -0.0000181918 0.0000000000 -0.0000105030 + O #6 2 0.0000181918 0.0000000000 -0.0000105030 + O #7 0.0000000000 0.0000000000 0.0000210061 + + + Molecular gradient norm 0.904E-04 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4164.78/ 209.45 seconds. +--executable xvdint finished with status 0 in 209.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 8. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000001889 + 0.000000000000000 0.000018311197391 0.000000000000052 + 0.000000000000000 -0.000018311197391 0.000000000000052 + -0.000016006974106 0.000000000000000 -0.000009241630374 + 0.000016006974106 0.000000000000000 -0.000009241630374 + 0.000000000000000 0.000000000000000 0.000018483260714 + 0.000000000000000 0.000027041755799 -0.000000000000024 + 0.000000000000000 -0.000027041755799 -0.000000000000024 + -0.000018191777957 0.000000000000000 -0.000010503027682 + 0.000018191777957 0.000000000000000 -0.000010503027682 + 0.000000000000000 0.000000000000000 0.000021006057157 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.441416762698944 -0.000018311197391 + [rFeCE] 3.445582699837845 0.000018483261172 + [a90 ] 1.570796326794897 0.000000000000015 + [rFeCE] 3.445582699837845 0.000018483261172 + [a120 ] 2.094395102393195 0.000000000001210 + [dn90 ] -1.570796326794897 0.000000000000090 + [rFeCE] 3.445582699837845 0.000018483261172 + [a120 ] 2.094395102393195 0.000000000001210 + [d90 ] 1.570796326794897 0.000000000000041 + [rFeCA] 3.441416762698944 -0.000018311197391 + [a90 ] 1.570796326794897 0.000000000000015 + [dn90 ] -1.570796326794897 0.000000000000090 + [rFeOA] 5.627893870862748 -0.000027041755799 + [a90 ] 1.570796326794897 0.000000000000015 + [d90 ] 1.570796326794897 0.000000000000041 + [rFeOA] 5.627893870862748 -0.000027041755799 + [a90 ] 1.570796326794897 0.000000000000015 + [dn90 ] -1.570796326794897 0.000000000000090 + [rFeOE] 5.637555076602379 0.000021006056180 + [a90 ] 1.570796326794897 0.000000000000015 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.637555076602379 0.000021006056180 + [a90 ] 1.570796326794897 0.000000000000015 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.637555076602379 0.000021006056180 + [a90 ] 1.570796326794897 0.000000000000015 + [d0 ] -0.000000000000000 0.000000000000000 + 7 -1 0 **** + Hessian from cycle 7 read. + BFGS update using last two gradients and previous step. + Optimization cycle 8. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.425496 -0.174600 -0.961612 -0.253220 + rFeCE -0.174600 1.513155 -0.153786 -0.860449 + rFeOA -0.961612 -0.153786 1.105563 -0.008086 + rFeOE -0.253220 -0.860449 -0.008086 1.246127 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.562928 0.301581 0.554273 0.533799 + rFeCE 0.387917 -0.508925 -0.590574 0.491669 + rFeOA 0.598192 0.492422 -0.422762 -0.470062 + rFeOE 0.418089 -0.638408 0.406541 -0.502356 + The eigenvalues of the Hessian matrix: + 0.09526 0.68605 2.15925 2.34977 + Gradients along Hessian eigenvectors: + -0.00001 -0.00007 -0.00000 0.00000 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00010. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000183112 0.0000326889 1.8211193151 1.8211520040 + rFeCE 0.0000184833 -0.0000030683 1.8233238341 1.8233207658 + rFeOA -0.0000270418 0.0000408051 2.9781531672 2.9781939722 + rFeOE 0.0000210061 -0.0000053992 2.9832656571 2.9832602579 +-------------------------------------------------------------------------- + Minimum force: 0.000018311 / RMS force: 0.000021503 + Updating structure... + Rotational constants (in cm-1): + 0.0264763383 0.0264763383 0.0308330874 + Rotational constants (in MHz): + 793.7407647952 793.7407647952 924.3528356376 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.44147854 -0.00000000 + C 6 -2.98395713 0.00000000 -1.72278845 + C 6 -0.00000000 -0.00000000 3.44557690 + C 6 2.98395713 0.00000000 -1.72278845 + C 6 -0.00000000 3.44147854 0.00000000 + O 8 0.00000000 -5.62797098 -0.00000000 + O 8 -0.00000000 5.62797098 0.00000000 + O 8 -4.88225708 0.00000000 -2.81877244 + O 8 -0.00000000 -0.00000000 5.63754487 + O 8 4.88225708 -0.00000000 -2.81877244 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82115 0.00000 + C [ 3] 1.82332 2.57703 0.00000 + C [ 4] 1.82332 2.57703 3.15808 0.00000 + C [ 5] 1.82332 2.57703 3.15808 3.15808 0.00000 + C [ 6] 1.82115 3.64230 2.57703 2.57703 2.57703 + O [ 7] 2.97819 1.15704 3.49201 3.49201 3.49201 + O [ 8] 2.97819 4.79935 3.49201 3.49201 3.49201 + O [ 9] 2.98326 3.49520 1.15994 4.20283 4.20283 + O [10] 2.98326 3.49520 4.20283 1.15994 4.20283 + O [11] 2.98326 3.49520 4.20283 4.20283 1.15994 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.79935 0.00000 + O [ 8] 1.15704 5.95639 0.00000 + O [ 9] 3.49520 4.21539 4.21539 0.00000 + O [10] 3.49520 4.21539 4.21539 5.16716 0.00000 + O [11] 3.49520 4.21539 4.21539 5.16716 5.16716 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264763383 0.0308330874 0.0264763383 + Rotational constants (in MHz): + 793.7407647952 924.3528356376 793.7407647952 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.43/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 796.0177439735 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.48/ 0.11 SECONDS. + @TWOEL-I, 24250585 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 83731221 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 43041322 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 58855330 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209878458. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1268.87/ 59.82 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1270.00/ 60.00 seconds. +--executable xvmol finished with status 0 in 60.01 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.54/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.011513068115164 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.011486421186873 0.1976190666D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.011483756395137 0.5659405897D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.011483490170576 0.6484639107D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.011483463549212 0.9852088983D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.011483460882573 0.5536297794D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.011483460618820 0.2750278001D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.011483460603813 0.1440328443D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.011483460589716 0.1379328802D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.011483460589716 0.5431481309D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.011483460571981 0.3400057222D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.011483460600175 0.7733947349D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.011483460590625 0.1148693474D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.011483460619729 0.2149981571D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.011483460594263 0.1596956745D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.011483460613817 0.2493411522D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.011483460577438 0.3142838878D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.011483460570162 0.2430889623D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000725 + E(SCF)= -1826.011483460611998 0.9642923904D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3772884073 -7112.4376069043 A1' A1 (1) + 2 2 -31.9544088179 -869.5236696643 A1' A1 (1) + 3 182 -27.4401043620 -746.6832003310 A2'' B2 (3) + 4 3 -27.4293644327 -746.3909519976 E' A1 (1) + 5 112 -27.4293644327 -746.3909519976 E' B1 (2) + 6 183 -20.6955184179 -563.1536863323 E B2 (3) + 7 4 -20.6955177138 -563.1536671709 E A1 (1) + 8 5 -20.6721491853 -562.5177771821 A1 (1) + 9 6 -20.6721489730 -562.5177714066 A1 (1) + 10 113 -20.6721489730 -562.5177714066 B1 (2) + 11 184 -11.4190872241 -310.7291605317 E B2 (3) + 12 7 -11.4190849344 -310.7290982268 E A1 (1) + 13 8 -11.4040822262 -310.3208537820 A1 (1) + 14 9 -11.4040776163 -310.3207283401 A1 (1) + 15 114 -11.4040776163 -310.3207283401 B1 (2) + 16 10 -4.1383125453 -112.6092093003 A1' A1 (1) + 17 185 -2.7272424516 -74.2120399754 A2'' B2 (3) + 18 115 -2.7143845830 -73.8621595831 E' B1 (2) + 19 11 -2.7143845830 -73.8621595830 E' A1 (1) + 20 12 -1.5295898894 -41.6222569255 A1' A1 (1) + 21 186 -1.5294931693 -41.6196250363 A2'' B2 (3) + 22 13 -1.5071431546 -41.0114502184 A1' A1 (1) + 23 14 -1.5069339273 -41.0057568555 E' A1 (1) + 24 116 -1.5069339273 -41.0057568555 E' B1 (2) + 25 15 -0.8706478448 -23.6915323117 A1' A1 (1) + 26 187 -0.8312727957 -22.6200827541 A2'' B2 (3) + 27 16 -0.8119954584 -22.0955197370 E' A1 (1) + 28 117 -0.8119954584 -22.0955197370 E' B1 (2) + 29 17 -0.8111067775 -22.0713375018 A1' A1 (1) + 30 18 -0.7329574056 -19.9447849805 A1' A1 (1) + 31 188 -0.6719607836 -18.2849825113 E'' B2 (3) + 32 252 -0.6719607836 -18.2849825113 E'' A2 (4) + 33 189 -0.6705529103 -18.2466723330 A2'' B2 (3) + 34 19 -0.6687233593 -18.1968877192 E' A1 (1) + 35 118 -0.6687233593 -18.1968877192 E' B1 (2) + 36 119 -0.6468719741 -17.6022812980 E' B1 (2) + 37 20 -0.6468719741 -17.6022812980 E' A1 (1) + 38 120 -0.6354203594 -17.2906670201 A2' B1 (2) + 39 190 -0.6286527658 -17.1065114346 E'' B2 (3) + 40 253 -0.6286527658 -17.1065114346 E'' A2 (4) + 41 21 -0.6261285042 -17.0378227843 E' A1 (1) + 42 121 -0.6261285042 -17.0378227843 E' B1 (2) + 43 22 -0.6104276331 -16.6105803612 A1' A1 (1) + 44 191 -0.6040559276 -16.4371974410 A2'' B2 (3) + 45 192 -0.4865699688 -13.2402419715 E'' B2 (3) + 46 254 -0.4865699688 -13.2402419715 E'' A2 (4) + 47 23 -0.3522832031 -9.5861133055 E' A1 (1) + 48 122 -0.3522832031 -9.5861133055 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215927829 0.5875694948 A1' A1 (1) + 50 193 0.0288275207 0.7844367173 A2'' B2 (3) + 51 123 0.0301173031 0.8195334813 E' B1 (2) + 52 25 0.0301173031 0.8195334813 E' A1 (1) + 53 255 0.0797395195 2.1698226367 E'' A2 (4) + 54 194 0.0797395195 2.1698226367 E'' B2 (3) + 55 26 0.0798176275 2.1719480632 E' A1 (1) + 56 124 0.0798176275 2.1719480648 E' B1 (2) + 57 27 0.0817277546 2.2239252657 A1' A1 (1) + 58 28 0.0910233080 2.4768701315 A1' A1 (1) + 59 256 0.0992492678 2.7007098786 E'' A2 (4) + 60 195 0.0992492678 2.7007098787 E'' B2 (3) + 61 196 0.1003191161 2.7298219296 A2'' B2 (3) + 62 29 0.1085418644 2.9535742874 E' A1 (1) + 63 125 0.1085418644 2.9535742881 E' B1 (2) + 64 30 0.1221802259 3.3246929711 E' A1 (1) + 65 126 0.1221802259 3.3246929711 E' B1 (2) + 66 127 0.1277042006 3.4750079633 A2' B1 (2) + 67 197 0.1292173492 3.5161828316 A2'' B2 (3) + 68 198 0.1294065614 3.5213315579 A2'' B2 (3) + 69 128 0.1354562470 3.6859518701 E' B1 (2) + 70 31 0.1354562470 3.6859518713 E' A1 (1) + 71 32 0.1362990102 3.7088846231 A1' A1 (1) + 72 33 0.1434452830 3.9033445915 E' A1 (1) + 73 129 0.1434452830 3.9033445924 E' B1 (2) + 74 257 0.1438531148 3.9144422593 E'' A2 (4) + 75 199 0.1438531148 3.9144422595 E'' B2 (3) + 76 130 0.1509498018 4.1075529300 A2' B1 (2) + 77 34 0.1749770338 4.7613671541 A1' A1 (1) + 78 131 0.1794847698 4.8840288863 E' B1 (2) + 79 35 0.1794847699 4.8840288890 E' A1 (1) + 80 258 0.1829040494 4.9770722127 E'' A2 (4) + 81 200 0.1829040494 4.9770722128 E'' B2 (3) + 82 259 0.2042101800 5.5568415018 E'' A2 (4) + 83 201 0.2042101800 5.5568415019 E'' B2 (3) + 84 202 0.2069357556 5.6310081844 A2'' B2 (3) + 85 36 0.2208493097 6.0096152394 A1' A1 (1) + 86 132 0.2327568922 6.3336370328 E' B1 (2) + 87 37 0.2327568922 6.3336370333 E' A1 (1) + 88 38 0.2483726230 6.7585626701 A1' A1 (1) + 89 39 0.2535370427 6.8990936744 E' A1 (1) + 90 133 0.2535370430 6.8990936838 E' B1 (2) + 91 203 0.2747412995 7.4760908352 A2'' B2 (3) + 92 40 0.2976023962 8.0981729049 A1' A1 (1) + 93 134 0.3158721044 8.5953169380 E' B1 (2) + 94 41 0.3158721044 8.5953169389 E' A1 (1) + 95 204 0.3179142824 8.6508874279 A2'' B2 (3) + 96 42 0.3397205851 9.2442670890 E' A1 (1) + 97 135 0.3397205851 9.2442670891 E' B1 (2) + 98 43 0.3451683380 9.3925079834 A1' A1 (1) + 99 260 0.3466071439 9.4316598805 E'' A2 (4) + 100 205 0.3466071439 9.4316598807 E'' B2 (3) + 101 44 0.3515567895 9.5663465861 A1' A1 (1) + 102 206 0.3537691288 9.6265473978 A2'' B2 (3) + 103 136 0.3559440106 9.6857289401 A2' B1 (2) + 104 261 0.3680598029 10.0154164117 E'' A2 (4) + 105 207 0.3680598030 10.0154164124 E'' B2 (3) + 106 137 0.3843532949 10.4587848689 E' B1 (2) + 107 45 0.3843532952 10.4587848761 E' A1 (1) + 108 46 0.4176073888 11.3636747668 A1' A1 (1) + 109 262 0.4192844493 11.4093099027 E'' A2 (4) + 110 208 0.4192844493 11.4093099029 E'' B2 (3) + 111 47 0.4611012370 12.5472025457 E' A1 (1) + 112 138 0.4611012371 12.5472025480 E' B1 (2) + 113 48 0.4861485740 13.2287752362 A1' A1 (1) + 114 263 0.4922766686 13.3955291690 A1'' A2 (4) + 115 49 0.5002566985 13.6126768206 E' A1 (1) + 116 139 0.5002566990 13.6126768347 E' B1 (2) + 117 209 0.5072177416 13.8020964348 A2'' B2 (3) + 118 210 0.5113256636 13.9138786746 E'' B2 (3) + 119 264 0.5113256636 13.9138786746 E'' A2 (4) + 120 50 0.5115724842 13.9205950054 A1' A1 (1) + 121 140 0.5569506262 15.1553970233 E' B1 (2) + 122 51 0.5569506262 15.1553970243 E' A1 (1) + 123 141 0.5812338247 15.8161764490 E' B1 (2) + 124 52 0.5812338248 15.8161764518 E' A1 (1) + 125 211 0.5907944818 16.0763351559 A2'' B2 (3) + 126 265 0.6081143242 16.5476320271 E'' A2 (4) + 127 212 0.6081143242 16.5476320271 E'' B2 (3) + 128 142 0.6112995204 16.6343056231 E' B1 (2) + 129 53 0.6112995206 16.6343056262 E' A1 (1) + 130 54 0.6218325147 16.9209229685 A1' A1 (1) + 131 143 0.6762497831 18.4016921217 E B1 (2) + 132 213 0.6762542838 18.4018145930 E B2 (3) + 133 55 0.6765431094 18.4096739361 A1' A1 (1) + 134 56 0.6926115411 18.8469181913 E' A1 (1) + 135 144 0.6926115413 18.8469181980 E' B1 (2) + 136 214 0.7262445302 19.7621183527 E'' B2 (3) + 137 266 0.7262445302 19.7621183528 E'' A2 (4) + 138 57 0.7408211150 20.1587673910 A1' A1 (1) + 139 58 0.7716316194 20.9971638383 E' A1 (1) + 140 145 0.7716316195 20.9971638415 E' B1 (2) + 141 215 0.7855265169 21.3752632215 A2'' B2 (3) + 142 267 0.7936634708 21.5966809933 E'' A2 (4) + 143 216 0.7936634708 21.5966809934 E'' B2 (3) + 144 146 0.8524907883 23.1974536865 E' B1 (2) + 145 59 0.8524907886 23.1974536939 E' A1 (1) + 146 60 0.8684586203 23.6319604851 A1' A1 (1) + 147 217 0.8874896479 24.1498210729 A2'' B2 (3) + 148 61 0.9164434880 24.9376951153 A1' A1 (1) + 149 62 0.9408689859 25.6023467048 E' A1 (1) + 150 147 0.9408689859 25.6023467054 E' B1 (2) + 151 63 0.9487303190 25.8162644526 A1' A1 (1) + 152 268 0.9561296052 26.0176092661 E'' A2 (4) + 153 218 0.9561296052 26.0176092662 E'' B2 (3) + 154 64 1.0233775163 27.8475179581 E' A1 (1) + 155 148 1.0233775163 27.8475179582 E' B1 (2) + 156 149 1.0320323707 28.0830285207 A2' B1 (2) + 157 150 1.0794923846 29.3744811541 E' B1 (2) + 158 65 1.0794923853 29.3744811737 E' A1 (1) + 159 66 1.0977848904 29.8722455430 A1' A1 (1) + 160 219 1.1034299133 30.0258544267 A2'' B2 (3) + 161 220 1.1135749505 30.3019149220 E'' B2 (3) + 162 269 1.1135749505 30.3019149220 E'' A2 (4) + 163 270 1.1265708234 30.6555506027 A1'' A2 (4) + 164 221 1.1500203255 31.2936439947 A2'' B2 (3) + 165 67 1.1574837347 31.4967336832 A1' A1 (1) + 166 68 1.1634746596 31.6597550392 E' A1 (1) + 167 151 1.1634746596 31.6597550396 E' B1 (2) + 168 152 1.1852352822 32.2518916841 E' B1 (2) + 169 69 1.1852352824 32.2518916878 E' A1 (1) + 170 153 1.1915916158 32.4248563127 A2' B1 (2) + 171 271 1.2022392227 32.7145924279 E'' A2 (4) + 172 222 1.2022392227 32.7145924280 E'' B2 (3) + 173 272 1.2536682624 34.1140477448 E'' A2 (4) + 174 223 1.2536682624 34.1140477449 E'' B2 (3) + 175 224 1.2803242677 34.8393945251 E'' B2 (3) + 176 273 1.2803242677 34.8393945251 E'' A2 (4) + 177 70 1.2976387337 35.3105450984 E' A1 (1) + 178 154 1.2976387338 35.3105450999 E' B1 (2) + 179 225 1.3204576487 35.9314793427 A2'' B2 (3) + 180 274 1.3523554624 36.7994629810 E'' A2 (4) + 181 226 1.3523554624 36.7994629811 E'' B2 (3) + 182 71 1.3557363216 36.8914608359 A1' A1 (1) + 183 227 1.3670722918 37.1999282672 A2'' B2 (3) + 184 72 1.3915549044 37.8661340254 E' A1 (1) + 185 155 1.3915549045 37.8661340286 E' B1 (2) + 186 73 1.4185211190 38.5999220307 A1' A1 (1) + 187 228 1.4348300972 39.0437118891 A2'' B2 (3) + 188 74 1.4378538875 39.1259934062 E' A1 (1) + 189 156 1.4378538875 39.1259934064 E' B1 (2) + 190 157 1.4649671465 39.8637826921 E' B1 (2) + 191 75 1.4649671468 39.8637827012 E' A1 (1) + 192 275 1.4910789576 40.5743211937 E'' A2 (4) + 193 229 1.4910789576 40.5743211938 E'' B2 (3) + 194 76 1.5054225730 40.9646308125 A1' A1 (1) + 195 158 1.5514650390 42.2175100085 E' B1 (2) + 196 77 1.5514650391 42.2175100095 E' A1 (1) + 197 159 1.5664212416 42.6244889716 A2' B1 (2) + 198 78 1.5946853948 43.3935956803 A1' A1 (1) + 199 160 1.6346139105 44.4801058295 E' B1 (2) + 200 79 1.6346139105 44.4801058305 E' A1 (1) + 201 276 1.6446796166 44.7540076178 A1'' A2 (4) + 202 277 1.6772119126 45.6392563963 E'' A2 (4) + 203 230 1.6772119126 45.6392563963 E'' B2 (3) + 204 80 1.6973570744 46.1874341191 A1' A1 (1) + 205 81 1.7006998976 46.2783969622 E' A1 (1) + 206 161 1.7006998977 46.2783969645 E' B1 (2) + 207 278 1.7283478720 47.0307365945 E'' A2 (4) + 208 231 1.7283478720 47.0307365946 E'' B2 (3) + 209 232 1.7383637684 47.3032829913 A2'' B2 (3) + 210 162 1.7490413001 47.5938333985 E' B1 (2) + 211 82 1.7490413002 47.5938334025 E' A1 (1) + 212 279 1.7644828797 48.0140201420 E'' A2 (4) + 213 233 1.7644828797 48.0140201420 E'' B2 (3) + 214 280 1.8460381920 50.2332530138 E'' A2 (4) + 215 234 1.8460381920 50.2332530139 E'' B2 (3) + 216 163 1.8764165988 51.0598914885 A2' B1 (2) + 217 83 1.8778628826 51.0992468712 A1' A1 (1) + 218 164 1.8815461143 51.1994727020 E' B1 (2) + 219 84 1.8815461144 51.1994727042 E' A1 (1) + 220 235 1.9184983298 52.2049936039 A2'' B2 (3) + 221 165 1.9662472802 53.5043086005 E' B1 (2) + 222 85 1.9662472806 53.5043086112 E' A1 (1) + 223 166 2.0063050454 54.5943358075 E' B1 (2) + 224 86 2.0063050454 54.5943358082 E' A1 (1) + 225 281 2.0449754698 55.6466115519 E'' A2 (4) + 226 236 2.0449754698 55.6466115520 E'' B2 (3) + 227 237 2.1000773725 57.1460105516 A2'' B2 (3) + 228 87 2.1634203025 58.8696593075 A1' A1 (1) + 229 282 2.1895592189 59.5809353826 E'' A2 (4) + 230 238 2.1895592189 59.5809353826 E'' B2 (3) + 231 88 2.2683727754 61.7255612853 A1' A1 (1) + 232 167 2.3313136465 63.4382694613 E' B1 (2) + 233 89 2.3313136502 63.4382695624 E' A1 (1) + 234 239 2.3341003795 63.5141003207 A2'' B2 (3) + 235 168 2.3882957971 64.9888326076 E' B1 (2) + 236 90 2.3882957973 64.9888326116 E' A1 (1) + 237 91 2.4781754568 67.4345824881 A1' A1 (1) + 238 169 2.5616735017 69.7066797993 E' B1 (2) + 239 92 2.5616735028 69.7066798317 E' A1 (1) + 240 170 2.6428304707 71.9150731996 A2' B1 (2) + 241 240 2.7544351739 74.9519915666 A2'' B2 (3) + 242 171 2.7675469628 75.3087814813 E' B1 (2) + 243 93 2.7675469637 75.3087815070 E' A1 (1) + 244 283 2.8077046536 76.4015278026 E'' A2 (4) + 245 241 2.8077046536 76.4015278026 E'' B2 (3) + 246 94 2.9408657803 80.0250262747 A1' A1 (1) + 247 242 2.9558729419 80.4333919035 A2'' B2 (3) + 248 95 3.1005110124 84.3691938952 A1' A1 (1) + 249 96 3.1309785279 85.1982571401 E' A1 (1) + 250 172 3.1309785281 85.1982571462 E' B1 (2) + 251 97 3.1790502141 86.5063542226 A1' A1 (1) + 252 98 3.2605351143 88.7236710850 A1' A1 (1) + 253 243 3.2989937056 89.7701825560 A2'' B2 (3) + 254 284 3.5937311355 97.7903957638 A1'' A2 (4) + 255 99 3.6146792055 98.3604217283 E' A1 (1) + 256 173 3.6146792055 98.3604217284 E' B1 (2) + 257 244 3.6210101434 98.5326953085 E'' B2 (3) + 258 285 3.6210101434 98.5326953085 E'' A2 (4) + 259 286 3.6670250474 99.7848245014 E'' A2 (4) + 260 245 3.6670250474 99.7848245014 E'' B2 (3) + 261 174 3.6700447610 99.8669950874 E' B1 (2) + 262 100 3.6700447611 99.8669950896 E' A1 (1) + 263 175 3.6951582562 100.5503680335 E' B1 (2) + 264 101 3.6951582563 100.5503680365 E' A1 (1) + 265 102 3.7227087556 101.3000552345 A1' A1 (1) + 266 246 3.7309977376 101.5256099028 E'' B2 (3) + 267 287 3.7309977376 101.5256099028 E'' A2 (4) + 268 176 3.7773551377 102.7870588891 E' B1 (2) + 269 103 3.7773551377 102.7870588905 E' A1 (1) + 270 247 3.7783065900 102.8129492233 A2'' B2 (3) + 271 288 3.8077597535 103.6144105478 E'' A2 (4) + 272 248 3.8077597535 103.6144105479 E'' B2 (3) + 273 177 3.8435051579 104.5870924509 A2' B1 (2) + 274 178 3.8617861894 105.0845446093 E' B1 (2) + 275 104 3.8617861894 105.0845446093 E' A1 (1) + 276 105 3.9084412361 106.3540929732 A1' A1 (1) + 277 106 4.1524080829 112.9927683781 A1' A1 (1) + 278 249 4.1584186818 113.1563250870 A2'' B2 (3) + 279 179 4.1937536108 114.1178373881 E' B1 (2) + 280 107 4.1937536108 114.1178373893 E' A1 (1) + 281 108 4.2861242543 116.6313703845 A1' A1 (1) + 282 289 4.3091731916 117.2585638549 E'' A2 (4) + 283 250 4.3091731916 117.2585638549 E'' B2 (3) + 284 109 4.6605836105 126.8209274940 A1' A1 (1) + 285 180 4.6667549827 126.9888590682 A2' B1 (2) + 286 181 4.7555647591 129.4054959429 E' B1 (2) + 287 110 4.7555647591 129.4054959445 E' A1 (1) + 288 111 4.9269794421 134.0699266028 A1' A1 (1) + 289 251 4.9766605928 135.4218194421 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 83.82/ 24.19 seconds. +--executable xvscf finished with status 0 in 24.21 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250585 AO integrals were read. + 17919379 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041322 AO integrals were read. + 34238247 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731221 AO integrals were read. + 66569966 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855330 AO integrals were read. + 49657780 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5295899 1 136 0.5812338 2 + 2 -1.5071432 1 137 0.6112995 2 + 3 -1.5069339 1 138 0.6762498 2 + 4 -0.8706478 1 139 0.6926115 2 + 5 -0.8119955 1 140 0.7716316 2 + 6 -0.8111068 1 141 0.8524908 2 + 7 -0.7329574 1 142 0.9408690 2 + 8 -0.6687234 1 143 1.0233775 2 + 9 -0.6468720 1 144 1.0320324 2 + 10 -0.6261285 1 145 1.0794924 2 + 11 -0.6104276 1 146 1.1634747 2 + 12 -0.3522832 1 147 1.1852353 2 + 13 -1.5069339 2 148 1.1915916 2 + 14 -0.8119955 2 149 1.2976387 2 + 15 -0.6687234 2 150 1.3915549 2 + 16 -0.6468720 2 151 1.4378539 2 + 17 -0.6354204 2 152 1.4649671 2 + 18 -0.6261285 2 153 1.5514650 2 + 19 -0.3522832 2 154 1.5664212 2 + 20 -1.5294932 3 155 1.6346139 2 + 21 -0.8312728 3 156 1.7006999 2 + 22 -0.6719608 3 157 1.7490413 2 + 23 -0.6705529 3 158 1.8764166 2 + 24 -0.6286528 3 159 1.8815461 2 + 25 -0.6040559 3 160 1.9662473 2 + 26 -0.4865700 3 161 2.0063050 2 + 27 -0.6719608 4 162 2.3313136 2 + 28 -0.6286528 4 163 2.3882958 2 + 29 -0.4865700 4 164 2.5616735 2 + 30 0.0215928 1 165 2.6428305 2 + 31 0.0301173 1 166 2.7675470 2 + 32 0.0798176 1 167 3.1309785 2 + 33 0.0817278 1 168 3.6146792 2 + 34 0.0910233 1 169 3.6700448 2 + 35 0.1085419 1 170 3.6951583 2 + 36 0.1221802 1 171 3.7773551 2 + 37 0.1354562 1 172 3.8435052 2 + 38 0.1362990 1 173 3.8617862 2 + 39 0.1434453 1 174 4.1937536 2 + 40 0.1749770 1 175 4.6667550 2 + 41 0.1794848 1 176 4.7555648 2 + 42 0.2208493 1 177 0.0288275 3 + 43 0.2327569 1 178 0.0797395 3 + 44 0.2483726 1 179 0.0992493 3 + 45 0.2535370 1 180 0.1003191 3 + 46 0.2976024 1 181 0.1292173 3 + 47 0.3158721 1 182 0.1294066 3 + 48 0.3397206 1 183 0.1438531 3 + 49 0.3451683 1 184 0.1829040 3 + 50 0.3515568 1 185 0.2042102 3 + 51 0.3843533 1 186 0.2069358 3 + 52 0.4176074 1 187 0.2747413 3 + 53 0.4611012 1 188 0.3179143 3 + 54 0.4861486 1 189 0.3466071 3 + 55 0.5002567 1 190 0.3537691 3 + 56 0.5115725 1 191 0.3680598 3 + 57 0.5569506 1 192 0.4192844 3 + 58 0.5812338 1 193 0.5072177 3 + 59 0.6112995 1 194 0.5113257 3 + 60 0.6218325 1 195 0.5907945 3 + 61 0.6765431 1 196 0.6081143 3 + 62 0.6926115 1 197 0.6762543 3 + 63 0.7408211 1 198 0.7262445 3 + 64 0.7716316 1 199 0.7855265 3 + 65 0.8524908 1 200 0.7936635 3 + 66 0.8684586 1 201 0.8874896 3 + 67 0.9164435 1 202 0.9561296 3 + 68 0.9408690 1 203 1.1034299 3 + 69 0.9487303 1 204 1.1135750 3 + 70 1.0233775 1 205 1.1500203 3 + 71 1.0794924 1 206 1.2022392 3 + 72 1.0977849 1 207 1.2536683 3 + 73 1.1574837 1 208 1.2803243 3 + 74 1.1634747 1 209 1.3204576 3 + 75 1.1852353 1 210 1.3523555 3 + 76 1.2976387 1 211 1.3670723 3 + 77 1.3557363 1 212 1.4348301 3 + 78 1.3915549 1 213 1.4910790 3 + 79 1.4185211 1 214 1.6772119 3 + 80 1.4378539 1 215 1.7283479 3 + 81 1.4649671 1 216 1.7383638 3 + 82 1.5054226 1 217 1.7644829 3 + 83 1.5514650 1 218 1.8460382 3 + 84 1.5946854 1 219 1.9184983 3 + 85 1.6346139 1 220 2.0449755 3 + 86 1.6973571 1 221 2.1000774 3 + 87 1.7006999 1 222 2.1895592 3 + 88 1.7490413 1 223 2.3341004 3 + 89 1.8778629 1 224 2.7544352 3 + 90 1.8815461 1 225 2.8077047 3 + 91 1.9662473 1 226 2.9558729 3 + 92 2.0063050 1 227 3.2989937 3 + 93 2.1634203 1 228 3.6210101 3 + 94 2.2683728 1 229 3.6670250 3 + 95 2.3313137 1 230 3.7309977 3 + 96 2.3882958 1 231 3.7783066 3 + 97 2.4781755 1 232 3.8077598 3 + 98 2.5616735 1 233 4.1584187 3 + 99 2.7675470 1 234 4.3091732 3 + 100 2.9408658 1 235 4.9766606 3 + 101 3.1005110 1 236 0.0797395 4 + 102 3.1309785 1 237 0.0992493 4 + 103 3.1790502 1 238 0.1438531 4 + 104 3.2605351 1 239 0.1829040 4 + 105 3.6146792 1 240 0.2042102 4 + 106 3.6700448 1 241 0.3466071 4 + 107 3.6951583 1 242 0.3680598 4 + 108 3.7227088 1 243 0.4192844 4 + 109 3.7773551 1 244 0.4922767 4 + 110 3.8617862 1 245 0.5113257 4 + 111 3.9084412 1 246 0.6081143 4 + 112 4.1524081 1 247 0.7262445 4 + 113 4.1937536 1 248 0.7936635 4 + 114 4.2861243 1 249 0.9561296 4 + 115 4.6605836 1 250 1.1135750 4 + 116 4.7555648 1 251 1.1265708 4 + 117 4.9269794 1 252 1.2022392 4 + 118 0.0301173 2 253 1.2536683 4 + 119 0.0798176 2 254 1.2803243 4 + 120 0.1085419 2 255 1.3523555 4 + 121 0.1221802 2 256 1.4910790 4 + 122 0.1277042 2 257 1.6446796 4 + 123 0.1354562 2 258 1.6772119 4 + 124 0.1434453 2 259 1.7283479 4 + 125 0.1509498 2 260 1.7644829 4 + 126 0.1794848 2 261 1.8460382 4 + 127 0.2327569 2 262 2.0449755 4 + 128 0.2535370 2 263 2.1895592 4 + 129 0.3158721 2 264 2.8077047 4 + 130 0.3397206 2 265 3.5937311 4 + 131 0.3559440 2 266 3.6210101 4 + 132 0.3843533 2 267 3.6670250 4 + 133 0.4611012 2 268 3.7309977 4 + 134 0.5002567 2 269 3.8077598 4 + 135 0.5569506 2 270 4.3091732 4 +------------------------------------------------------------------------ + -1.5295898894088023 -1.5071431545947642 -1.5069339273471982 -0.87064784481773128 -0.81199545838028231 -0.81110677753288096 -0.73295740563258815 -0.66872335932683458 -0.64687197410036923 -0.62612850415876997 -0.61042763306056746 -0.35228320312069772 -1.5069339273470674 -0.81199545838018716 -0.66872335932681404 -0.64687197410038355 -0.63542035941104391 -0.62612850415874233 -0.35228320312023920 -1.5294931692573750 -0.83127279571256540 -0.67196078356405731 -0.67055291032943176 -0.62865276576293694 -0.60405592760239191 -0.48656996878449021 -0.67196078356395283 -0.62865276576279761 -0.48656996878442871 2.1592782924860627E-002 3.0117303089339277E-002 7.9817627471007069E-002 8.1727754629988034E-002 9.1023307970237360E-002 0.10854186441009561 0.12218022590775836 0.13545624700813516 0.13629901018006951 0.14344528296001857 0.17497703384306471 0.17948476993058063 0.22084930968249375 0.23275689222460103 0.24837262298534732 0.25353704267650384 0.29760239624118778 0.31587210442442715 0.33972058506281450 0.34516833801893670 0.35155678950348496 0.38435329517706607 0.41760738878266257 0.46110123698129002 0.48614857399057798 0.50025669847255960 0.51157248423447277 0.55695062619498625 0.58123382480514441 0.61129952056177383 0.62183251471557266 0.67654310938447926 0.69261154106778333 0.74082111499868597 0.77163161937213998 0.85249078861217320 0.86845862033923316 0.91644348795860842 0.94086898591076296 0.94873031896769844 1.0233775162692089 1.0794923852958127 1.0977848903853162 1.1574837346651954 1.1634746596230485 1.1852352823708256 1.2976387337362643 1.3557363215832063 1.3915549043870485 1.4185211190208051 1.4378538875076294 1.4649671468456940 1.5054225729856803 1.5514650390593656 1.5946853947992592 1.6346139105336588 1.6973570744337878 1.7006998976104251 1.7490413002120111 1.8778628826055879 1.8815461144193264 1.9662472805845135 2.0063050454165836 2.1634203025286558 2.2683727753911511 2.3313136502430858 2.3882957972513941 2.4781754568223269 2.5616735028492399 2.7675469637079102 2.9408657802624969 3.1005110124305473 3.1309785279104099 3.1790502140588059 3.2605351143213652 3.6146792054795975 3.6700447611040485 3.6951582563224425 3.7227087555770608 3.7773551377206718 3.8617861894274825 3.9084412361489407 4.1524080829387104 4.1937536108256612 4.2861242543249229 4.6605836105357010 4.7555647591394532 4.9269794420951261 3.0117303087910392E-002 7.9817627530344826E-002 0.10854186443382249 0.12218022590817573 0.12770420056205462 0.13545624696648331 0.14344528299027287 0.15094980176619133 0.17948476982841949 0.23275689220637252 0.25353704302210511 0.31587210439306684 0.33972058506458153 0.35594401055447683 0.38435329491043196 0.46110123706588152 0.50025669899329106 0.55695062615961988 0.58123382470028373 0.61129952044653602 0.67624978308521244 0.69261154131491443 0.77163161949059478 0.85249078834158831 0.94086898593400448 1.0233775162709162 1.0320323707150574 1.0794923845773294 1.1634746596384120 1.1852352822332892 1.1915916157597384 1.2976387337906505 1.3915549045021225 1.4378538875164768 1.4649671465096190 1.5514650390210225 1.5664212416202832 1.6346139104975344 1.7006998976931340 1.7490413000664973 1.8764165988146166 1.8815461143365944 1.9662472801906850 2.0063050453928026 2.3313136465266608 2.3882957971054033 2.5616735016608483 2.6428304707060790 2.7675469627635292 3.1309785281346394 3.6146792054817709 3.6700447610242120 3.6951582562136123 3.7773551376685583 3.8435051578790156 3.8617861894265411 4.1937536107795719 4.6667549827029635 4.7555647590798893 2.8827520663666260E-002 7.9739519479334608E-002 9.9249267815679595E-002 0.10031911606598738 0.12921734922023304 0.12940656144249871 0.14385311477636095 0.18290404936989424 0.20421017999193325 0.20693575558623478 0.27474129945359027 0.31791428244482312 0.34660714385700164 0.35376912876028760 0.36805980295726770 0.41928444927536196 0.50721774163009836 0.51132566360472098 0.59079448183852490 0.60811432421026357 0.67625428382116848 0.72624453017494217 0.78552651687357389 0.79366347075834021 0.88748964791399398 0.95612960516464196 1.1034299133319230 1.1135749504732704 1.1500203254895556 1.2022392227227729 1.2536682624114104 1.2803242677140445 1.3204576487154525 1.3523554624221126 1.3670722917830478 1.4348300972118742 1.4910789575577574 1.6772119125813987 1.7283478720376213 1.7383637684248727 1.7644828796914576 1.8460381920112321 1.9184983297792901 2.0449754697866060 2.1000773724571093 2.1895592189035806 2.3341003795030790 2.7544351738690080 2.8077046535826482 2.9558729418934591 3.2989937055549912 3.6210101434425108 3.6670250473695321 3.7309977376161858 3.7783065900032797 3.8077597535107772 4.1584186817553705 4.3091731916467371 4.9766605927910081 7.9739519479277265E-002 9.9249267812524106E-002 0.14385311476931276 0.18290404936646934 0.20421017998779992 0.34660714385131525 0.36805980293050744 0.41928444926905145 0.49227666863192882 0.51132566360532483 0.60811432421006273 0.72624453017744639 0.79366347075445887 0.95612960516012802 1.1135749504752208 1.1265708233969061 1.2022392227192429 1.2536682624083133 1.2803242677141704 1.3523554624203267 1.4910789575539858 1.6446796166130835 1.6772119125806730 1.7283478720354104 1.7644828796912699 1.8460381920083775 2.0449754697845455 2.1895592189033972 2.8077046535817374 3.5937311354701853 3.6210101434425197 3.6670250473695032 3.7309977376162391 3.8077597535091008 4.3091731916462006 + @CHECKOUT-I, Total execution time (CPU/WALL): 646.92/ 99.24 seconds. +--executable xvtran finished with status 0 in 99.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893336 + PPPH 51314717 + PPHH 6165900 + PHPH 3213616 + PHHH 773153 + HHHH 24650 + + TOTAL 168385372 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.011483460612 a.u. + E2(AA) = -0.351713230488 a.u. + E2(AB) = -1.557383760256 a.u. + E2(TOT) = -2.260810221232 a.u. + Total MP2 energy = -1828.272293681844 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 37 37]-0.05536 [ 19 19 123 123]-0.05536 [ 26 26 178 178]-0.04776 +[ 29 29 236 236]-0.04776 [ 29 12 236 37] 0.04111 [ 12 29 37 236] 0.04111 +[ 26 19 178 123] 0.04111 [ 19 26 123 178] 0.04111 [ 29 26 236 178]-0.04099 +[ 26 29 178 236]-0.04099 [ 19 12 123 37]-0.03929 [ 12 19 37 123]-0.03929 +[ 26 12 178 37] 0.03807 [ 12 26 37 178] 0.03807 [ 19 29 123 236] 0.03807 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7769788843. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 30.26/ 21.15 seconds. +--executable xintprc finished with status 0 in 21.33 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.260810221232 a.u. + The total correlation energy is -1.775260874616 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10751078E+00. + Largest element of DIIS residual : -0.10751078E+00. + The total correlation energy is -2.224922003374 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11462737E+00. + Largest element of DIIS residual : -0.42996002E-01. + The total correlation energy is -2.025374782385 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.44013409E-01. + Largest element of DIIS residual : -0.17578382E-01. + The total correlation energy is -2.029770738595 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17462347E-01. + Largest element of DIIS residual : -0.97301497E-02. + The total correlation energy is -2.056098280648 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50403122E-02. + Largest element of DIIS residual : -0.45517185E-02. + The total correlation energy is -2.056724074425 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40082018E-02. + Largest element of DIIS residual : -0.26006362E-02. + The total correlation energy is -2.056033723965 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14750086E-02. + Largest element of DIIS residual : -0.78062498E-03. + The total correlation energy is -2.057231082915 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.54383817E-03. + Largest element of DIIS residual : -0.41664397E-03. + The total correlation energy is -2.056940706853 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.38210260E-03. + Largest element of DIIS residual : -0.17570108E-03. + The total correlation energy is -2.056824084865 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23418615E-03. + Largest element of DIIS residual : -0.63884033E-04. + The total correlation energy is -2.056920483283 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.55829798E-04. + Largest element of DIIS residual : 0.45200933E-04. + The total correlation energy is -2.056877535661 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.44313261E-04. + Largest element of DIIS residual : -0.40243271E-04. + The total correlation energy is -2.056890314726 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20304147E-04. + Largest element of DIIS residual : 0.15568459E-04. + The total correlation energy is -2.056900044053 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.19608449E-04. + Largest element of DIIS residual : 0.10413791E-04. + The total correlation energy is -2.056894858462 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.64310958E-05. + Largest element of DIIS residual : 0.56456270E-05. + The total correlation energy is -2.056894609625 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.52795327E-05. + Largest element of DIIS residual : 0.46085174E-05. + The total correlation energy is -2.056895563158 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.31521706E-05. + Largest element of DIIS residual : 0.27095697E-05. + The total correlation energy is -2.056892552337 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10082699E-05. + Largest element of DIIS residual : 0.15128197E-05. + The total correlation energy is -2.056893692072 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11723300E-05. + Largest element of DIIS residual : 0.94450573E-06. + The total correlation energy is -2.056893224695 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10929590E-05. + Largest element of DIIS residual : 0.67345925E-06. + The total correlation energy is -2.056892695870 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46561476E-06. + Largest element of DIIS residual : 0.23710468E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.056892588643 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13210 [ 26 178 ]-0.10369 [ 29 236 ]-0.10369 +[ 29 237 ]-0.06821 [ 26 179 ]-0.06821 [ 11 42 ] 0.06508 +[ 22 178 ]-0.05800 [ 27 236 ]-0.05800 [ 17 122 ] 0.04990 +[ 11 49 ]-0.04820 [ 27 237 ]-0.03898 [ 22 179 ]-0.03898 +[ 8 36 ] 0.03509 [ 15 121 ] 0.03509 [ 11 63 ] 0.03339 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3117147923. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 178 178]-0.04071 [ 29 29 236 236]-0.04071 [ 12 12 37 37]-0.03896 +[ 19 19 123 123]-0.03896 [ 29 11 236 46] 0.03020 [ 11 29 46 236] 0.03020 +[ 26 11 178 46] 0.03020 [ 11 26 46 178] 0.03020 [ 29 26 236 178]-0.02769 +[ 26 29 178 236]-0.02769 [ 17 17 122 122]-0.02726 [ 26 26 179 178]-0.02712 +[ 26 26 178 179]-0.02712 [ 29 29 237 236]-0.02712 [ 29 29 236 237]-0.02712 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7502861314. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.260810221232 -1828.272293681844 DIIS + 1 -1.775260874616 -1827.786744335228 DIIS + 2 -2.224922003374 -1828.236405463986 DIIS + 3 -2.025374782385 -1828.036858242997 DIIS + 4 -2.029770738595 -1828.041254199207 DIIS + 5 -2.056098280648 -1828.067581741260 DIIS + 6 -2.056724074425 -1828.068207535037 DIIS + 7 -2.056033723965 -1828.067517184577 DIIS + 8 -2.057231082915 -1828.068714543527 DIIS + 9 -2.056940706853 -1828.068424167465 DIIS + 10 -2.056824084865 -1828.068307545477 DIIS + 11 -2.056920483283 -1828.068403943895 DIIS + 12 -2.056877535661 -1828.068360996273 DIIS + 13 -2.056890314726 -1828.068373775338 DIIS + 14 -2.056900044053 -1828.068383504665 DIIS + 15 -2.056894858462 -1828.068378319074 DIIS + 16 -2.056894609625 -1828.068378070237 DIIS + 17 -2.056895563158 -1828.068379023769 DIIS + 18 -2.056892552337 -1828.068376012949 DIIS + 19 -2.056893692072 -1828.068377152684 DIIS + 20 -2.056893224695 -1828.068376685307 DIIS + 21 -2.056892588643 -1828.068376049255 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068376049255 + E(CCSD + T(CCSD)) = -1828.239634908732 + E(CCSD(T)) = -1828.201466141863 + @CHECKOUT-I, Total execution time (CPU/WALL): 236829.18/ 7520.70 seconds. +--executable xvcc finished with status 0 in 7520.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.62983323E-01. + Largest element of DIIS residual : 0.62983323E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.60040515E-01. + Largest element of DIIS residual : 0.95683799E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.94193237E-02. + Largest element of DIIS residual : 0.24202073E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22213444E-02. + Largest element of DIIS residual : 0.15521613E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12259117E-02. + Largest element of DIIS residual : 0.71292579E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72400545E-03. + Largest element of DIIS residual : 0.54278597E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35191400E-03. + Largest element of DIIS residual : 0.23333140E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18317938E-03. + Largest element of DIIS residual : 0.11930150E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.95368015E-04. + Largest element of DIIS residual : 0.67327554E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40137174E-04. + Largest element of DIIS residual : 0.26528994E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22271704E-04. + Largest element of DIIS residual : 0.13301332E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.82424953E-05. + Largest element of DIIS residual : 0.51476610E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.57056503E-05. + Largest element of DIIS residual : 0.33383071E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.22905144E-05. + Largest element of DIIS residual : -0.21090994E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17405257E-05. + Largest element of DIIS residual : 0.12474681E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.89646176E-06. + Largest element of DIIS residual : 0.65841344E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 4883.01/ 223.40 seconds. +--executable xlambda finished with status 0 in 223.49 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.013 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.011483460611998 0.0000000000D+00 + + + calling reload -8810738173884 -8810738174173 -8810738078436 -8810737994915 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000725 + E(SCF)= -1826.011483460611998 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3772884073 -7112.4376069043 A1' A1 (1) + 2 2 -31.9544088179 -869.5236696643 A1' A1 (1) + 3 182 -27.4401043620 -746.6832003310 A2'' B2 (3) + 4 3 -27.4293644327 -746.3909519976 E' A1 (1) + 5 112 -27.4293644327 -746.3909519976 E' B1 (2) + 6 183 -20.6955184179 -563.1536863323 E B2 (3) + 7 4 -20.6955177138 -563.1536671709 E A1 (1) + 8 5 -20.6721491853 -562.5177771821 A1 (1) + 9 6 -20.6721489730 -562.5177714066 A1 (1) + 10 113 -20.6721489730 -562.5177714066 B1 (2) + 11 184 -11.4190872241 -310.7291605317 E B2 (3) + 12 7 -11.4190849344 -310.7290982268 E A1 (1) + 13 8 -11.4040822262 -310.3208537820 A1 (1) + 14 9 -11.4040776163 -310.3207283401 A1 (1) + 15 114 -11.4040776163 -310.3207283401 B1 (2) + 16 10 -4.1383125453 -112.6092093003 A1' A1 (1) + 17 185 -2.7272424516 -74.2120399754 A2'' B2 (3) + 18 115 -2.7143845830 -73.8621595831 E' B1 (2) + 19 11 -2.7143845830 -73.8621595830 E' A1 (1) + 20 12 -1.5295898894 -41.6222569255 A1' A1 (1) + 21 186 -1.5294931693 -41.6196250363 A2'' B2 (3) + 22 13 -1.5071431546 -41.0114502184 A1' A1 (1) + 23 14 -1.5069339273 -41.0057568555 E' A1 (1) + 24 116 -1.5069339273 -41.0057568555 E' B1 (2) + 25 15 -0.8706478448 -23.6915323117 A1' A1 (1) + 26 187 -0.8312727957 -22.6200827541 A2'' B2 (3) + 27 16 -0.8119954584 -22.0955197370 E' A1 (1) + 28 117 -0.8119954584 -22.0955197370 E' B1 (2) + 29 17 -0.8111067775 -22.0713375018 A1' A1 (1) + 30 18 -0.7329574056 -19.9447849805 A1' A1 (1) + 31 188 -0.6719607836 -18.2849825113 E'' B2 (3) + 32 252 -0.6719607836 -18.2849825113 E'' A2 (4) + 33 189 -0.6705529103 -18.2466723330 A2'' B2 (3) + 34 19 -0.6687233593 -18.1968877192 E' A1 (1) + 35 118 -0.6687233593 -18.1968877192 E' B1 (2) + 36 119 -0.6468719741 -17.6022812980 E' B1 (2) + 37 20 -0.6468719741 -17.6022812980 E' A1 (1) + 38 120 -0.6354203594 -17.2906670201 A2' B1 (2) + 39 190 -0.6286527658 -17.1065114346 E'' B2 (3) + 40 253 -0.6286527658 -17.1065114346 E'' A2 (4) + 41 21 -0.6261285042 -17.0378227843 E' A1 (1) + 42 121 -0.6261285042 -17.0378227843 E' B1 (2) + 43 22 -0.6104276331 -16.6105803612 A1' A1 (1) + 44 191 -0.6040559276 -16.4371974410 A2'' B2 (3) + 45 192 -0.4865699688 -13.2402419715 E'' B2 (3) + 46 254 -0.4865699688 -13.2402419715 E'' A2 (4) + 47 23 -0.3522832031 -9.5861133055 E' A1 (1) + 48 122 -0.3522832031 -9.5861133055 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215927829 0.5875694948 A1' A1 (1) + 50 193 0.0288275207 0.7844367173 A2'' B2 (3) + 51 123 0.0301173031 0.8195334813 E' B1 (2) + 52 25 0.0301173031 0.8195334813 E' A1 (1) + 53 255 0.0797395195 2.1698226367 E'' A2 (4) + 54 194 0.0797395195 2.1698226367 E'' B2 (3) + 55 26 0.0798176275 2.1719480632 E' A1 (1) + 56 124 0.0798176275 2.1719480648 E' B1 (2) + 57 27 0.0817277546 2.2239252657 A1' A1 (1) + 58 28 0.0910233080 2.4768701315 A1' A1 (1) + 59 256 0.0992492678 2.7007098786 E'' A2 (4) + 60 195 0.0992492678 2.7007098787 E'' B2 (3) + 61 196 0.1003191161 2.7298219296 A2'' B2 (3) + 62 29 0.1085418644 2.9535742874 E' A1 (1) + 63 125 0.1085418644 2.9535742881 E' B1 (2) + 64 30 0.1221802259 3.3246929711 E' A1 (1) + 65 126 0.1221802259 3.3246929711 E' B1 (2) + 66 127 0.1277042006 3.4750079633 A2' B1 (2) + 67 197 0.1292173492 3.5161828316 A2'' B2 (3) + 68 198 0.1294065614 3.5213315579 A2'' B2 (3) + 69 128 0.1354562470 3.6859518701 E' B1 (2) + 70 31 0.1354562470 3.6859518713 E' A1 (1) + 71 32 0.1362990102 3.7088846231 A1' A1 (1) + 72 33 0.1434452830 3.9033445915 E' A1 (1) + 73 129 0.1434452830 3.9033445924 E' B1 (2) + 74 257 0.1438531148 3.9144422593 E'' A2 (4) + 75 199 0.1438531148 3.9144422595 E'' B2 (3) + 76 130 0.1509498018 4.1075529300 A2' B1 (2) + 77 34 0.1749770338 4.7613671541 A1' A1 (1) + 78 131 0.1794847698 4.8840288863 E' B1 (2) + 79 35 0.1794847699 4.8840288890 E' A1 (1) + 80 258 0.1829040494 4.9770722127 E'' A2 (4) + 81 200 0.1829040494 4.9770722128 E'' B2 (3) + 82 259 0.2042101800 5.5568415018 E'' A2 (4) + 83 201 0.2042101800 5.5568415019 E'' B2 (3) + 84 202 0.2069357556 5.6310081844 A2'' B2 (3) + 85 36 0.2208493097 6.0096152394 A1' A1 (1) + 86 132 0.2327568922 6.3336370328 E' B1 (2) + 87 37 0.2327568922 6.3336370333 E' A1 (1) + 88 38 0.2483726230 6.7585626701 A1' A1 (1) + 89 39 0.2535370427 6.8990936744 E' A1 (1) + 90 133 0.2535370430 6.8990936838 E' B1 (2) + 91 203 0.2747412995 7.4760908352 A2'' B2 (3) + 92 40 0.2976023962 8.0981729049 A1' A1 (1) + 93 134 0.3158721044 8.5953169380 E' B1 (2) + 94 41 0.3158721044 8.5953169389 E' A1 (1) + 95 204 0.3179142824 8.6508874279 A2'' B2 (3) + 96 42 0.3397205851 9.2442670890 E' A1 (1) + 97 135 0.3397205851 9.2442670891 E' B1 (2) + 98 43 0.3451683380 9.3925079834 A1' A1 (1) + 99 260 0.3466071439 9.4316598805 E'' A2 (4) + 100 205 0.3466071439 9.4316598807 E'' B2 (3) + 101 44 0.3515567895 9.5663465861 A1' A1 (1) + 102 206 0.3537691288 9.6265473978 A2'' B2 (3) + 103 136 0.3559440106 9.6857289401 A2' B1 (2) + 104 261 0.3680598029 10.0154164117 E'' A2 (4) + 105 207 0.3680598030 10.0154164124 E'' B2 (3) + 106 137 0.3843532949 10.4587848689 E' B1 (2) + 107 45 0.3843532952 10.4587848761 E' A1 (1) + 108 46 0.4176073888 11.3636747668 A1' A1 (1) + 109 262 0.4192844493 11.4093099027 E'' A2 (4) + 110 208 0.4192844493 11.4093099029 E'' B2 (3) + 111 47 0.4611012370 12.5472025457 E' A1 (1) + 112 138 0.4611012371 12.5472025480 E' B1 (2) + 113 48 0.4861485740 13.2287752362 A1' A1 (1) + 114 263 0.4922766686 13.3955291690 A1'' A2 (4) + 115 49 0.5002566985 13.6126768206 E' A1 (1) + 116 139 0.5002566990 13.6126768347 E' B1 (2) + 117 209 0.5072177416 13.8020964348 A2'' B2 (3) + 118 210 0.5113256636 13.9138786746 E'' B2 (3) + 119 264 0.5113256636 13.9138786746 E'' A2 (4) + 120 50 0.5115724842 13.9205950054 A1' A1 (1) + 121 140 0.5569506262 15.1553970233 E' B1 (2) + 122 51 0.5569506262 15.1553970243 E' A1 (1) + 123 141 0.5812338247 15.8161764490 E' B1 (2) + 124 52 0.5812338248 15.8161764518 E' A1 (1) + 125 211 0.5907944818 16.0763351559 A2'' B2 (3) + 126 265 0.6081143242 16.5476320271 E'' A2 (4) + 127 212 0.6081143242 16.5476320271 E'' B2 (3) + 128 142 0.6112995204 16.6343056231 E' B1 (2) + 129 53 0.6112995206 16.6343056262 E' A1 (1) + 130 54 0.6218325147 16.9209229685 A1' A1 (1) + 131 143 0.6762497831 18.4016921217 E B1 (2) + 132 213 0.6762542838 18.4018145930 E B2 (3) + 133 55 0.6765431094 18.4096739361 A1' A1 (1) + 134 56 0.6926115411 18.8469181913 E' A1 (1) + 135 144 0.6926115413 18.8469181980 E' B1 (2) + 136 214 0.7262445302 19.7621183527 E'' B2 (3) + 137 266 0.7262445302 19.7621183528 E'' A2 (4) + 138 57 0.7408211150 20.1587673910 A1' A1 (1) + 139 58 0.7716316194 20.9971638383 E' A1 (1) + 140 145 0.7716316195 20.9971638415 E' B1 (2) + 141 215 0.7855265169 21.3752632215 A2'' B2 (3) + 142 267 0.7936634708 21.5966809933 E'' A2 (4) + 143 216 0.7936634708 21.5966809934 E'' B2 (3) + 144 146 0.8524907883 23.1974536865 E' B1 (2) + 145 59 0.8524907886 23.1974536939 E' A1 (1) + 146 60 0.8684586203 23.6319604851 A1' A1 (1) + 147 217 0.8874896479 24.1498210729 A2'' B2 (3) + 148 61 0.9164434880 24.9376951153 A1' A1 (1) + 149 62 0.9408689859 25.6023467048 E' A1 (1) + 150 147 0.9408689859 25.6023467054 E' B1 (2) + 151 63 0.9487303190 25.8162644526 A1' A1 (1) + 152 268 0.9561296052 26.0176092661 E'' A2 (4) + 153 218 0.9561296052 26.0176092662 E'' B2 (3) + 154 64 1.0233775163 27.8475179581 E' A1 (1) + 155 148 1.0233775163 27.8475179582 E' B1 (2) + 156 149 1.0320323707 28.0830285207 A2' B1 (2) + 157 150 1.0794923846 29.3744811541 E' B1 (2) + 158 65 1.0794923853 29.3744811737 E' A1 (1) + 159 66 1.0977848904 29.8722455430 A1' A1 (1) + 160 219 1.1034299133 30.0258544267 A2'' B2 (3) + 161 220 1.1135749505 30.3019149220 E'' B2 (3) + 162 269 1.1135749505 30.3019149220 E'' A2 (4) + 163 270 1.1265708234 30.6555506027 A1'' A2 (4) + 164 221 1.1500203255 31.2936439947 A2'' B2 (3) + 165 67 1.1574837347 31.4967336832 A1' A1 (1) + 166 68 1.1634746596 31.6597550392 E' A1 (1) + 167 151 1.1634746596 31.6597550396 E' B1 (2) + 168 152 1.1852352822 32.2518916841 E' B1 (2) + 169 69 1.1852352824 32.2518916878 E' A1 (1) + 170 153 1.1915916158 32.4248563127 A2' B1 (2) + 171 271 1.2022392227 32.7145924279 E'' A2 (4) + 172 222 1.2022392227 32.7145924280 E'' B2 (3) + 173 272 1.2536682624 34.1140477448 E'' A2 (4) + 174 223 1.2536682624 34.1140477449 E'' B2 (3) + 175 224 1.2803242677 34.8393945251 E'' B2 (3) + 176 273 1.2803242677 34.8393945251 E'' A2 (4) + 177 70 1.2976387337 35.3105450984 E' A1 (1) + 178 154 1.2976387338 35.3105450999 E' B1 (2) + 179 225 1.3204576487 35.9314793427 A2'' B2 (3) + 180 274 1.3523554624 36.7994629810 E'' A2 (4) + 181 226 1.3523554624 36.7994629811 E'' B2 (3) + 182 71 1.3557363216 36.8914608359 A1' A1 (1) + 183 227 1.3670722918 37.1999282672 A2'' B2 (3) + 184 72 1.3915549044 37.8661340254 E' A1 (1) + 185 155 1.3915549045 37.8661340286 E' B1 (2) + 186 73 1.4185211190 38.5999220307 A1' A1 (1) + 187 228 1.4348300972 39.0437118891 A2'' B2 (3) + 188 74 1.4378538875 39.1259934062 E' A1 (1) + 189 156 1.4378538875 39.1259934064 E' B1 (2) + 190 157 1.4649671465 39.8637826921 E' B1 (2) + 191 75 1.4649671468 39.8637827012 E' A1 (1) + 192 275 1.4910789576 40.5743211937 E'' A2 (4) + 193 229 1.4910789576 40.5743211938 E'' B2 (3) + 194 76 1.5054225730 40.9646308125 A1' A1 (1) + 195 158 1.5514650390 42.2175100085 E' B1 (2) + 196 77 1.5514650391 42.2175100095 E' A1 (1) + 197 159 1.5664212416 42.6244889716 A2' B1 (2) + 198 78 1.5946853948 43.3935956803 A1' A1 (1) + 199 160 1.6346139105 44.4801058295 E' B1 (2) + 200 79 1.6346139105 44.4801058305 E' A1 (1) + 201 276 1.6446796166 44.7540076178 A1'' A2 (4) + 202 277 1.6772119126 45.6392563963 E'' A2 (4) + 203 230 1.6772119126 45.6392563963 E'' B2 (3) + 204 80 1.6973570744 46.1874341191 A1' A1 (1) + 205 81 1.7006998976 46.2783969622 E' A1 (1) + 206 161 1.7006998977 46.2783969645 E' B1 (2) + 207 278 1.7283478720 47.0307365945 E'' A2 (4) + 208 231 1.7283478720 47.0307365946 E'' B2 (3) + 209 232 1.7383637684 47.3032829913 A2'' B2 (3) + 210 162 1.7490413001 47.5938333985 E' B1 (2) + 211 82 1.7490413002 47.5938334025 E' A1 (1) + 212 279 1.7644828797 48.0140201420 E'' A2 (4) + 213 233 1.7644828797 48.0140201420 E'' B2 (3) + 214 280 1.8460381920 50.2332530138 E'' A2 (4) + 215 234 1.8460381920 50.2332530139 E'' B2 (3) + 216 163 1.8764165988 51.0598914885 A2' B1 (2) + 217 83 1.8778628826 51.0992468712 A1' A1 (1) + 218 164 1.8815461143 51.1994727020 E' B1 (2) + 219 84 1.8815461144 51.1994727042 E' A1 (1) + 220 235 1.9184983298 52.2049936039 A2'' B2 (3) + 221 165 1.9662472802 53.5043086005 E' B1 (2) + 222 85 1.9662472806 53.5043086112 E' A1 (1) + 223 166 2.0063050454 54.5943358075 E' B1 (2) + 224 86 2.0063050454 54.5943358082 E' A1 (1) + 225 281 2.0449754698 55.6466115519 E'' A2 (4) + 226 236 2.0449754698 55.6466115520 E'' B2 (3) + 227 237 2.1000773725 57.1460105516 A2'' B2 (3) + 228 87 2.1634203025 58.8696593075 A1' A1 (1) + 229 282 2.1895592189 59.5809353826 E'' A2 (4) + 230 238 2.1895592189 59.5809353826 E'' B2 (3) + 231 88 2.2683727754 61.7255612853 A1' A1 (1) + 232 167 2.3313136465 63.4382694613 E' B1 (2) + 233 89 2.3313136502 63.4382695624 E' A1 (1) + 234 239 2.3341003795 63.5141003207 A2'' B2 (3) + 235 168 2.3882957971 64.9888326076 E' B1 (2) + 236 90 2.3882957973 64.9888326116 E' A1 (1) + 237 91 2.4781754568 67.4345824881 A1' A1 (1) + 238 169 2.5616735017 69.7066797993 E' B1 (2) + 239 92 2.5616735028 69.7066798317 E' A1 (1) + 240 170 2.6428304707 71.9150731996 A2' B1 (2) + 241 240 2.7544351739 74.9519915666 A2'' B2 (3) + 242 171 2.7675469628 75.3087814813 E' B1 (2) + 243 93 2.7675469637 75.3087815070 E' A1 (1) + 244 283 2.8077046536 76.4015278026 E'' A2 (4) + 245 241 2.8077046536 76.4015278026 E'' B2 (3) + 246 94 2.9408657803 80.0250262747 A1' A1 (1) + 247 242 2.9558729419 80.4333919035 A2'' B2 (3) + 248 95 3.1005110124 84.3691938952 A1' A1 (1) + 249 96 3.1309785279 85.1982571401 E' A1 (1) + 250 172 3.1309785281 85.1982571462 E' B1 (2) + 251 97 3.1790502141 86.5063542226 A1' A1 (1) + 252 98 3.2605351143 88.7236710850 A1' A1 (1) + 253 243 3.2989937056 89.7701825560 A2'' B2 (3) + 254 284 3.5937311355 97.7903957638 A1'' A2 (4) + 255 99 3.6146792055 98.3604217283 E' A1 (1) + 256 173 3.6146792055 98.3604217284 E' B1 (2) + 257 244 3.6210101434 98.5326953085 E'' B2 (3) + 258 285 3.6210101434 98.5326953085 E'' A2 (4) + 259 286 3.6670250474 99.7848245014 E'' A2 (4) + 260 245 3.6670250474 99.7848245014 E'' B2 (3) + 261 174 3.6700447610 99.8669950874 E' B1 (2) + 262 100 3.6700447611 99.8669950896 E' A1 (1) + 263 175 3.6951582562 100.5503680335 E' B1 (2) + 264 101 3.6951582563 100.5503680365 E' A1 (1) + 265 102 3.7227087556 101.3000552345 A1' A1 (1) + 266 246 3.7309977376 101.5256099028 E'' B2 (3) + 267 287 3.7309977376 101.5256099028 E'' A2 (4) + 268 176 3.7773551377 102.7870588891 E' B1 (2) + 269 103 3.7773551377 102.7870588905 E' A1 (1) + 270 247 3.7783065900 102.8129492233 A2'' B2 (3) + 271 288 3.8077597535 103.6144105478 E'' A2 (4) + 272 248 3.8077597535 103.6144105479 E'' B2 (3) + 273 177 3.8435051579 104.5870924509 A2' B1 (2) + 274 178 3.8617861894 105.0845446093 E' B1 (2) + 275 104 3.8617861894 105.0845446093 E' A1 (1) + 276 105 3.9084412361 106.3540929732 A1' A1 (1) + 277 106 4.1524080829 112.9927683781 A1' A1 (1) + 278 249 4.1584186818 113.1563250870 A2'' B2 (3) + 279 179 4.1937536108 114.1178373881 E' B1 (2) + 280 107 4.1937536108 114.1178373893 E' A1 (1) + 281 108 4.2861242543 116.6313703845 A1' A1 (1) + 282 289 4.3091731916 117.2585638549 E'' A2 (4) + 283 250 4.3091731916 117.2585638549 E'' B2 (3) + 284 109 4.6605836105 126.8209274940 A1' A1 (1) + 285 180 4.6667549827 126.9888590682 A2' B1 (2) + 286 181 4.7555647591 129.4054959429 E' B1 (2) + 287 110 4.7555647591 129.4054959445 E' A1 (1) + 288 111 4.9269794421 134.0699266028 A1' A1 (1) + 289 251 4.9766605928 135.4218194421 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 16.47/ 2.78 seconds. +--executable xvscf finished with status 0 in 2.81 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250585 AO integrals were read. + 25766477 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041322 AO integrals were read. + 45343045 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731221 AO integrals were read. + 88335458 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855330 AO integrals were read. + 61985623 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3772884 1 146 0.2327569 2 + 2 -31.9544088 1 147 0.2535370 2 + 3 -27.4293644 1 148 0.3158721 2 + 4 -20.6955177 1 149 0.3397206 2 + 5 -20.6721492 1 150 0.3559440 2 + 6 -20.6721490 1 151 0.3843533 2 + 7 -11.4190849 1 152 0.4611012 2 + 8 -11.4040822 1 153 0.5002567 2 + 9 -11.4040776 1 154 0.5569506 2 + 10 -4.1383125 1 155 0.5812338 2 + 11 -2.7143846 1 156 0.6112995 2 + 12 -1.5295899 1 157 0.6762498 2 + 13 -1.5071432 1 158 0.6926115 2 + 14 -1.5069339 1 159 0.7716316 2 + 15 -0.8706478 1 160 0.8524908 2 + 16 -0.8119955 1 161 0.9408690 2 + 17 -0.8111068 1 162 1.0233775 2 + 18 -0.7329574 1 163 1.0320324 2 + 19 -0.6687234 1 164 1.0794924 2 + 20 -0.6468720 1 165 1.1634747 2 + 21 -0.6261285 1 166 1.1852353 2 + 22 -0.6104276 1 167 1.1915916 2 + 23 -0.3522832 1 168 1.2976387 2 + 24 -27.4293644 2 169 1.3915549 2 + 25 -20.6721490 2 170 1.4378539 2 + 26 -11.4040776 2 171 1.4649671 2 + 27 -2.7143846 2 172 1.5514650 2 + 28 -1.5069339 2 173 1.5664212 2 + 29 -0.8119955 2 174 1.6346139 2 + 30 -0.6687234 2 175 1.7006999 2 + 31 -0.6468720 2 176 1.7490413 2 + 32 -0.6354204 2 177 1.8764166 2 + 33 -0.6261285 2 178 1.8815461 2 + 34 -0.3522832 2 179 1.9662473 2 + 35 -27.4401044 3 180 2.0063050 2 + 36 -20.6955184 3 181 2.3313136 2 + 37 -11.4190872 3 182 2.3882958 2 + 38 -2.7272425 3 183 2.5616735 2 + 39 -1.5294932 3 184 2.6428305 2 + 40 -0.8312728 3 185 2.7675470 2 + 41 -0.6719608 3 186 3.1309785 2 + 42 -0.6705529 3 187 3.6146792 2 + 43 -0.6286528 3 188 3.6700448 2 + 44 -0.6040559 3 189 3.6951583 2 + 45 -0.4865700 3 190 3.7773551 2 + 46 -0.6719608 4 191 3.8435052 2 + 47 -0.6286528 4 192 3.8617862 2 + 48 -0.4865700 4 193 4.1937536 2 + 49 0.0215928 1 194 4.6667550 2 + 50 0.0301173 1 195 4.7555648 2 + 51 0.0798176 1 196 0.0288275 3 + 52 0.0817278 1 197 0.0797395 3 + 53 0.0910233 1 198 0.0992493 3 + 54 0.1085419 1 199 0.1003191 3 + 55 0.1221802 1 200 0.1292173 3 + 56 0.1354562 1 201 0.1294066 3 + 57 0.1362990 1 202 0.1438531 3 + 58 0.1434453 1 203 0.1829040 3 + 59 0.1749770 1 204 0.2042102 3 + 60 0.1794848 1 205 0.2069358 3 + 61 0.2208493 1 206 0.2747413 3 + 62 0.2327569 1 207 0.3179143 3 + 63 0.2483726 1 208 0.3466071 3 + 64 0.2535370 1 209 0.3537691 3 + 65 0.2976024 1 210 0.3680598 3 + 66 0.3158721 1 211 0.4192844 3 + 67 0.3397206 1 212 0.5072177 3 + 68 0.3451683 1 213 0.5113257 3 + 69 0.3515568 1 214 0.5907945 3 + 70 0.3843533 1 215 0.6081143 3 + 71 0.4176074 1 216 0.6762543 3 + 72 0.4611012 1 217 0.7262445 3 + 73 0.4861486 1 218 0.7855265 3 + 74 0.5002567 1 219 0.7936635 3 + 75 0.5115725 1 220 0.8874896 3 + 76 0.5569506 1 221 0.9561296 3 + 77 0.5812338 1 222 1.1034299 3 + 78 0.6112995 1 223 1.1135750 3 + 79 0.6218325 1 224 1.1500203 3 + 80 0.6765431 1 225 1.2022392 3 + 81 0.6926115 1 226 1.2536683 3 + 82 0.7408211 1 227 1.2803243 3 + 83 0.7716316 1 228 1.3204576 3 + 84 0.8524908 1 229 1.3523555 3 + 85 0.8684586 1 230 1.3670723 3 + 86 0.9164435 1 231 1.4348301 3 + 87 0.9408690 1 232 1.4910790 3 + 88 0.9487303 1 233 1.6772119 3 + 89 1.0233775 1 234 1.7283479 3 + 90 1.0794924 1 235 1.7383638 3 + 91 1.0977849 1 236 1.7644829 3 + 92 1.1574837 1 237 1.8460382 3 + 93 1.1634747 1 238 1.9184983 3 + 94 1.1852353 1 239 2.0449755 3 + 95 1.2976387 1 240 2.1000774 3 + 96 1.3557363 1 241 2.1895592 3 + 97 1.3915549 1 242 2.3341004 3 + 98 1.4185211 1 243 2.7544352 3 + 99 1.4378539 1 244 2.8077047 3 + 100 1.4649671 1 245 2.9558729 3 + 101 1.5054226 1 246 3.2989937 3 + 102 1.5514650 1 247 3.6210101 3 + 103 1.5946854 1 248 3.6670250 3 + 104 1.6346139 1 249 3.7309977 3 + 105 1.6973571 1 250 3.7783066 3 + 106 1.7006999 1 251 3.8077598 3 + 107 1.7490413 1 252 4.1584187 3 + 108 1.8778629 1 253 4.3091732 3 + 109 1.8815461 1 254 4.9766606 3 + 110 1.9662473 1 255 0.0797395 4 + 111 2.0063050 1 256 0.0992493 4 + 112 2.1634203 1 257 0.1438531 4 + 113 2.2683728 1 258 0.1829040 4 + 114 2.3313137 1 259 0.2042102 4 + 115 2.3882958 1 260 0.3466071 4 + 116 2.4781755 1 261 0.3680598 4 + 117 2.5616735 1 262 0.4192844 4 + 118 2.7675470 1 263 0.4922767 4 + 119 2.9408658 1 264 0.5113257 4 + 120 3.1005110 1 265 0.6081143 4 + 121 3.1309785 1 266 0.7262445 4 + 122 3.1790502 1 267 0.7936635 4 + 123 3.2605351 1 268 0.9561296 4 + 124 3.6146792 1 269 1.1135750 4 + 125 3.6700448 1 270 1.1265708 4 + 126 3.6951583 1 271 1.2022392 4 + 127 3.7227088 1 272 1.2536683 4 + 128 3.7773551 1 273 1.2803243 4 + 129 3.8617862 1 274 1.3523555 4 + 130 3.9084412 1 275 1.4910790 4 + 131 4.1524081 1 276 1.6446796 4 + 132 4.1937536 1 277 1.6772119 4 + 133 4.2861243 1 278 1.7283479 4 + 134 4.6605836 1 279 1.7644829 4 + 135 4.7555648 1 280 1.8460382 4 + 136 4.9269794 1 281 2.0449755 4 + 137 0.0301173 2 282 2.1895592 4 + 138 0.0798176 2 283 2.8077047 4 + 139 0.1085419 2 284 3.5937311 4 + 140 0.1221802 2 285 3.6210101 4 + 141 0.1277042 2 286 3.6670250 4 + 142 0.1354562 2 287 3.7309977 4 + 143 0.1434453 2 288 3.8077598 4 + 144 0.1509498 2 289 4.3091732 4 + 145 0.1794848 2 +------------------------------------------------------------------------ + -261.37728840733371 -31.954408817904365 -27.429364432741394 -20.695517713770485 -20.672149185260466 -20.672148973014576 -11.419084934388497 -11.404082226189464 -11.404077616284690 -4.1383125453391374 -2.7143845829987647 -1.5295898894088023 -1.5071431545947642 -1.5069339273471982 -0.87064784481773128 -0.81199545838028231 -0.81110677753288096 -0.73295740563258815 -0.66872335932683458 -0.64687197410036923 -0.62612850415876997 -0.61042763306056746 -0.35228320312069772 -27.429364432740901 -20.672148973014213 -11.404077616284233 -2.7143845829998066 -1.5069339273470674 -0.81199545838018716 -0.66872335932681404 -0.64687197410038355 -0.63542035941104391 -0.62612850415874233 -0.35228320312023920 -27.440104362020865 -20.695518417937603 -11.419087224052161 -2.7272424516056315 -1.5294931692573750 -0.83127279571256540 -0.67196078356405731 -0.67055291032943176 -0.62865276576293694 -0.60405592760239191 -0.48656996878449021 -0.67196078356395283 -0.62865276576279761 -0.48656996878442871 2.1592782924860627E-002 3.0117303089339277E-002 7.9817627471007069E-002 8.1727754629988034E-002 9.1023307970237360E-002 0.10854186441009561 0.12218022590775836 0.13545624700813516 0.13629901018006951 0.14344528296001857 0.17497703384306471 0.17948476993058063 0.22084930968249375 0.23275689222460103 0.24837262298534732 0.25353704267650384 0.29760239624118778 0.31587210442442715 0.33972058506281450 0.34516833801893670 0.35155678950348496 0.38435329517706607 0.41760738878266257 0.46110123698129002 0.48614857399057798 0.50025669847255960 0.51157248423447277 0.55695062619498625 0.58123382480514441 0.61129952056177383 0.62183251471557266 0.67654310938447926 0.69261154106778333 0.74082111499868597 0.77163161937213998 0.85249078861217320 0.86845862033923316 0.91644348795860842 0.94086898591076296 0.94873031896769844 1.0233775162692089 1.0794923852958127 1.0977848903853162 1.1574837346651954 1.1634746596230485 1.1852352823708256 1.2976387337362643 1.3557363215832063 1.3915549043870485 1.4185211190208051 1.4378538875076294 1.4649671468456940 1.5054225729856803 1.5514650390593656 1.5946853947992592 1.6346139105336588 1.6973570744337878 1.7006998976104251 1.7490413002120111 1.8778628826055879 1.8815461144193264 1.9662472805845135 2.0063050454165836 2.1634203025286558 2.2683727753911511 2.3313136502430858 2.3882957972513941 2.4781754568223269 2.5616735028492399 2.7675469637079102 2.9408657802624969 3.1005110124305473 3.1309785279104099 3.1790502140588059 3.2605351143213652 3.6146792054795975 3.6700447611040485 3.6951582563224425 3.7227087555770608 3.7773551377206718 3.8617861894274825 3.9084412361489407 4.1524080829387104 4.1937536108256612 4.2861242543249229 4.6605836105357010 4.7555647591394532 4.9269794420951261 3.0117303087910392E-002 7.9817627530344826E-002 0.10854186443382249 0.12218022590817573 0.12770420056205462 0.13545624696648331 0.14344528299027287 0.15094980176619133 0.17948476982841949 0.23275689220637252 0.25353704302210511 0.31587210439306684 0.33972058506458153 0.35594401055447683 0.38435329491043196 0.46110123706588152 0.50025669899329106 0.55695062615961988 0.58123382470028373 0.61129952044653602 0.67624978308521244 0.69261154131491443 0.77163161949059478 0.85249078834158831 0.94086898593400448 1.0233775162709162 1.0320323707150574 1.0794923845773294 1.1634746596384120 1.1852352822332892 1.1915916157597384 1.2976387337906505 1.3915549045021225 1.4378538875164768 1.4649671465096190 1.5514650390210225 1.5664212416202832 1.6346139104975344 1.7006998976931340 1.7490413000664973 1.8764165988146166 1.8815461143365944 1.9662472801906850 2.0063050453928026 2.3313136465266608 2.3882957971054033 2.5616735016608483 2.6428304707060790 2.7675469627635292 3.1309785281346394 3.6146792054817709 3.6700447610242120 3.6951582562136123 3.7773551376685583 3.8435051578790156 3.8617861894265411 4.1937536107795719 4.6667549827029635 4.7555647590798893 2.8827520663666260E-002 7.9739519479334608E-002 9.9249267815679595E-002 0.10031911606598738 0.12921734922023304 0.12940656144249871 0.14385311477636095 0.18290404936989424 0.20421017999193325 0.20693575558623478 0.27474129945359027 0.31791428244482312 0.34660714385700164 0.35376912876028760 0.36805980295726770 0.41928444927536196 0.50721774163009836 0.51132566360472098 0.59079448183852490 0.60811432421026357 0.67625428382116848 0.72624453017494217 0.78552651687357389 0.79366347075834021 0.88748964791399398 0.95612960516464196 1.1034299133319230 1.1135749504732704 1.1500203254895556 1.2022392227227729 1.2536682624114104 1.2803242677140445 1.3204576487154525 1.3523554624221126 1.3670722917830478 1.4348300972118742 1.4910789575577574 1.6772119125813987 1.7283478720376213 1.7383637684248727 1.7644828796914576 1.8460381920112321 1.9184983297792901 2.0449754697866060 2.1000773724571093 2.1895592189035806 2.3341003795030790 2.7544351738690080 2.8077046535826482 2.9558729418934591 3.2989937055549912 3.6210101434425108 3.6670250473695321 3.7309977376161858 3.7783065900032797 3.8077597535107772 4.1584186817553705 4.3091731916467371 4.9766605927910081 7.9739519479277265E-002 9.9249267812524106E-002 0.14385311476931276 0.18290404936646934 0.20421017998779992 0.34660714385131525 0.36805980293050744 0.41928444926905145 0.49227666863192882 0.51132566360532483 0.60811432421006273 0.72624453017744639 0.79366347075445887 0.95612960516012802 1.1135749504752208 1.1265708233969061 1.2022392227192429 1.2536682624083133 1.2803242677141704 1.3523554624203267 1.4910789575539858 1.6446796166130835 1.6772119125806730 1.7283478720354104 1.7644828796912699 1.8460381920083775 2.0449754697845455 2.1895592189033972 2.8077046535817374 3.5937311354701853 3.6210101434425197 3.6670250473695032 3.7309977376162391 3.8077597535091008 4.3091731916462006 + @CHECKOUT-I, Total execution time (CPU/WALL): 773.46/ 112.36 seconds. +--executable xvtran finished with status 0 in 112.43 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893336 + PPPH 85130103 + PPHH 16995680 + PHPH 8730211 + PHHH 3499379 + HHHH 181894 + + TOTAL 221430603 + @CHECKOUT-I, Total execution time (CPU/WALL): 28.91/ 26.24 seconds. +--executable xintprc finished with status 0 in 26.45 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.82/ 6.82 seconds. +--executable xfillfc finished with status 0 in 6.85 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00135 2.00116 2.00116 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98245 1.98225 1.98223 1.98223 1.98216 + 1.96279 1.96242 1.96236 1.96236 1.96190 1.95521 1.93869 1.93869 + 1.93854 1.93786 1.93786 1.93711 1.93711 1.93564 1.93142 1.93142 + 1.93098 1.93098 1.92798 1.91642 1.89786 1.89786 1.87651 1.87651 + 0.11933 0.11933 0.10715 0.10715 0.07963 0.07874 0.07554 0.07529 + 0.07529 0.06413 0.06413 0.02804 0.02658 0.02658 0.02616 0.02420 + 0.02276 0.02276 0.01990 0.01806 0.01806 0.01542 0.01302 0.01302 + 0.01252 0.01250 0.01226 0.01144 0.01144 0.01046 0.00951 0.00951 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00861 0.00861 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00763 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00621 + 0.00621 0.00589 0.00589 0.00535 0.00526 0.00526 0.00520 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00389 0.00389 0.00333 + 0.00333 0.00315 0.00306 0.00306 0.00297 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00232 0.00231 0.00231 0.00227 0.00213 0.00213 + 0.00204 0.00204 0.00199 0.00170 0.00155 0.00155 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00101 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00045 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00036 0.00036 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1192.57/ 144.46 seconds. +--executable xdens finished with status 0 in 144.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 57.13/ 43.41 seconds. +--executable xanti finished with status 0 in 43.56 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 954.29/ 31.72 seconds. +--executable xbcktrn finished with status 0 in 31.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000001 + C #2 y -2.9581946138 + C #2 z -0.0000000001 + C #3 x -2.6055412254 + C #3 z -1.5043099279 + C #4 z 1.5043099277 + O #5 y 3.5056539288 + O #5 z 0.0000000000 + O #6 x 3.0073370655 + O #6 z 1.7362868643 + O #7 z -1.7362868641 + + + FE#1 0.0000000000 0.0000000000 0.0000000001 + C #2 1 0.0000000000 -1.4790973069 -0.0000000000 + C #2 2 0.0000000000 1.4790973069 -0.0000000000 + C #3 1 -1.3027706127 0.0000000000 -0.7521549640 + C #3 2 1.3027706127 0.0000000000 -0.7521549640 + C #4 0.0000000000 0.0000000000 1.5043099277 + O #5 1 0.0000000000 1.7528269644 0.0000000000 + O #5 2 0.0000000000 -1.7528269644 0.0000000000 + O #6 1 1.5036685327 0.0000000000 0.8681434321 + O #6 2 -1.5036685327 0.0000000000 0.8681434321 + O #7 0.0000000000 0.0000000000 -1.7362868641 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000049 + C #2 y 2.1317772235 + C #2 z 0.0000000071 + C #3 x 0.9079537827 + C #3 z 0.5242073616 + C #4 z -0.5242073575 + O #5 y -122.4257800231 + O #5 z -0.0000000011 + O #6 x -105.3474250888 + O #6 z -60.8223642325 + O #7 z 60.8223642272 + + + FE#1 0.0000000000 0.0000000000 -0.0000000049 + C #2 1 0.0000000000 1.0658886118 0.0000000036 + C #2 2 0.0000000000 -1.0658886118 0.0000000036 + C #3 1 0.4539768914 0.0000000000 0.2621036808 + C #3 2 -0.4539768914 0.0000000000 0.2621036808 + C #4 0.0000000000 0.0000000000 -0.5242073575 + O #5 1 0.0000000000 -61.2128900116 -0.0000000005 + O #5 2 0.0000000000 61.2128900116 -0.0000000005 + O #6 1 -52.6737125444 0.0000000000 -30.4111821162 + O #6 2 52.6737125444 0.0000000000 -30.4111821162 + O #7 0.0000000000 0.0000000000 60.8223642272 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000000 + C #2 y -2.2614696430 + C #2 z -0.0000000003 + C #3 x -1.8989907401 + C #3 z -1.0963828149 + C #4 z 1.0963828149 + O #5 y 1.6183544191 + O #5 z 0.0000000000 + O #6 x 1.4237937309 + O #6 z 0.8220276938 + O #7 z -0.8220276935 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 -1.1307348215 -0.0000000001 + C #2 2 0.0000000000 1.1307348215 -0.0000000001 + C #3 1 -0.9494953701 0.0000000000 -0.5481914075 + C #3 2 0.9494953701 0.0000000000 -0.5481914075 + C #4 0.0000000000 0.0000000000 1.0963828149 + O #5 1 0.0000000000 0.8091772096 0.0000000000 + O #5 2 0.0000000000 -0.8091772096 0.0000000000 + O #6 1 0.7118968655 0.0000000000 0.4110138469 + O #6 2 -0.7118968655 0.0000000000 0.4110138469 + O #7 0.0000000000 0.0000000000 -0.8220276935 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.97 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000048 + C #2 y -15.7374998699 + C #2 z -0.0000000068 + C #3 x -12.6851314119 + C #3 z -7.3237640361 + C #4 z 7.3237640323 + O #5 y 71.9941610556 + O #5 z 0.0000000010 + O #6 x 62.0947977805 + O #6 z 35.8504482129 + O #7 z -35.8504482081 + + + FE#1 0.0000000000 0.0000000000 0.0000000048 + C #2 1 0.0000000000 -7.8687499350 -0.0000000034 + C #2 2 0.0000000000 7.8687499350 -0.0000000034 + C #3 1 -6.3425657060 0.0000000000 -3.6618820181 + C #3 2 6.3425657060 0.0000000000 -3.6618820181 + C #4 0.0000000000 0.0000000000 7.3237640323 + O #5 1 0.0000000000 35.9970805278 0.0000000005 + O #5 2 0.0000000000 -35.9970805278 0.0000000005 + O #6 1 31.0473988903 0.0000000000 17.9252241065 + O #6 2 -31.0473988903 0.0000000000 17.9252241065 + O #7 0.0000000000 0.0000000000 -35.8504482081 + + + Evaluation of 2e integral derivatives required 4167.76 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000467540 + C #2 z -0.0000000000 + C #3 x -0.0000374381 + C #3 z -0.0000216149 + C #4 z 0.0000216149 + O #5 y 0.0000162185 + O #5 z 0.0000000000 + O #6 x -0.0000272796 + O #6 z -0.0000157499 + O #7 z 0.0000157499 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0000233770 -0.0000000000 + C #2 2 0.0000000000 -0.0000233770 -0.0000000000 + C #3 1 -0.0000187190 0.0000000000 -0.0000108074 + C #3 2 0.0000187190 0.0000000000 -0.0000108074 + C #4 0.0000000000 0.0000000000 0.0000216149 + O #5 1 0.0000000000 0.0000081092 0.0000000000 + O #5 2 0.0000000000 -0.0000081092 0.0000000000 + O #6 1 -0.0000136398 0.0000000000 -0.0000078749 + O #6 2 0.0000136398 0.0000000000 -0.0000078749 + O #7 0.0000000000 0.0000000000 0.0000157499 + + + Molecular gradient norm 0.776E-04 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4171.70/ 209.21 seconds. +--executable xvdint finished with status 0 in 209.48 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 9. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000000550 + 0.000000000000000 0.000023377018919 -0.000000000000184 + 0.000000000000000 -0.000023377018919 -0.000000000000184 + -0.000018719046435 0.000000000000000 -0.000010807446237 + 0.000018719046435 0.000000000000000 -0.000010807446237 + 0.000000000000000 0.000000000000000 0.000021614894001 + 0.000000000000000 0.000008109247671 0.000000000000009 + 0.000000000000000 -0.000008109247671 0.000000000000009 + -0.000013639808544 0.000000000000000 -0.000007874947751 + 0.000013639808544 0.000000000000000 -0.000007874947751 + 0.000000000000000 0.000000000000000 0.000015749893390 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.441478535808530 -0.000023377018919 + [rFeCE] 3.445576901613899 0.000021614893244 + [a90 ] 1.570796326794897 -0.000000000000038 + [rFeCE] 3.445576901613899 0.000021614893244 + [a120 ] 2.094395102393195 -0.000000000000978 + [dn90 ] -1.570796326794897 -0.000000000000225 + [rFeCE] 3.445576901613899 0.000021614893244 + [a120 ] 2.094395102393195 -0.000000000000978 + [d90 ] 1.570796326794897 -0.000000000000106 + [rFeCA] 3.441478535808530 -0.000023377018919 + [a90 ] 1.570796326794897 -0.000000000000038 + [dn90 ] -1.570796326794897 -0.000000000000225 + [rFeOA] 5.627970981235547 -0.000008109247671 + [a90 ] 1.570796326794897 -0.000000000000038 + [d90 ] 1.570796326794897 -0.000000000000106 + [rFeOA] 5.627970981235547 -0.000008109247671 + [a90 ] 1.570796326794897 -0.000000000000038 + [dn90 ] -1.570796326794897 -0.000000000000225 + [rFeOE] 5.637544873606199 0.000015749894181 + [a90 ] 1.570796326794897 -0.000000000000038 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.637544873606199 0.000015749894181 + [a90 ] 1.570796326794897 -0.000000000000038 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.637544873606199 0.000015749894181 + [a90 ] 1.570796326794897 -0.000000000000038 + [d0 ] -0.000000000000000 -0.000000000000000 + 8 -1 0 **** + Hessian from cycle 8 read. + BFGS update using last two gradients and previous step. + Optimization cycle 9. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.356222 -0.078715 -1.175405 -0.098677 + rFeCE -0.078715 1.386860 0.072228 -1.038485 + rFeOA -1.175405 0.072228 1.206509 0.078464 + rFeOE -0.098677 -1.038485 0.078464 1.101700 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.685847 0.018801 0.006593 0.727473 + rFeCE 0.066260 -0.652140 -0.754201 -0.038779 + rFeOA 0.720288 0.125157 -0.009861 -0.682219 + rFeOE 0.080048 -0.747460 0.656536 -0.062101 + The eigenvalues of the Hessian matrix: + 0.10267 0.18499 2.29250 2.47113 + Gradients along Hessian eigenvectors: + -0.00003 -0.00005 -0.00001 -0.00002 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00024. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000233770 0.0000695921 1.8211520040 1.8212215961 + rFeCE 0.0000216149 -0.0000464334 1.8233207658 1.8232743323 + rFeOA -0.0000081092 0.0000788077 2.9781939722 2.9782727799 + rFeOE 0.0000157499 -0.0000508276 2.9832602579 2.9832094303 +-------------------------------------------------------------------------- + Minimum force: 0.000008109 / RMS force: 0.000018217 + Updating structure... + filter applied + filter applied + Rotational constants (in cm-1): + 0.0264758902 0.0264758902 0.0308342519 + Rotational constants (in MHz): + 793.7273309526 793.7273309526 924.3877451419 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.44161005 -0.00000000 + C 6 -2.98388114 0.00000000 -1.72274458 + C 6 -0.00000000 -0.00000000 3.44548916 + C 6 2.98388114 -0.00000000 -1.72274458 + C 6 -0.00000000 3.44161005 0.00000000 + O 8 0.00000000 -5.62811991 -0.00000000 + O 8 -0.00000000 5.62811991 0.00000000 + O 8 -4.88217389 0.00000000 -2.81872441 + O 8 -0.00000000 -0.00000000 5.63744882 + O 8 4.88217389 -0.00000000 -2.81872441 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82122 0.00000 + C [ 3] 1.82327 2.57705 0.00000 + C [ 4] 1.82327 2.57705 3.15800 0.00000 + C [ 5] 1.82327 2.57705 3.15800 3.15800 0.00000 + C [ 6] 1.82122 3.64244 2.57705 2.57705 2.57705 + O [ 7] 2.97827 1.15705 3.49205 3.49205 3.49205 + O [ 8] 2.97827 4.79949 3.49205 3.49205 3.49205 + O [ 9] 2.98321 3.49519 1.15994 4.20275 4.20275 + O [10] 2.98321 3.49519 4.20275 1.15994 4.20275 + O [11] 2.98321 3.49519 4.20275 4.20275 1.15994 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.79949 0.00000 + O [ 8] 1.15705 5.95655 0.00000 + O [ 9] 3.49519 4.21541 4.21541 0.00000 + O [10] 3.49519 4.21541 4.21541 5.16707 0.00000 + O [11] 3.49519 4.21541 4.21541 5.16707 5.16707 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264758902 0.0308342519 0.0264758902 + Rotational constants (in MHz): + 793.7273309526 924.3877451419 793.7273309526 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.85/ 0.09 seconds. +--executable xjoda finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209878554. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1310.32/ 62.21 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1311.47/ 62.39 seconds. +--executable xvmol finished with status 0 in 62.41 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.55/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.011504079277074 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.011491745175135 0.4614707813D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.011490511244574 0.1804814987D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.011490389037590 0.1743630700D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.011490377201881 0.6550887103D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.011490376085476 0.7931444198D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.011490375949052 0.5962416906D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.011490375946778 0.4579631667D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.011490375960420 0.3510844624D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.011490375970425 0.1823368124D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.011490375960420 0.7799126105D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.011490375976791 0.2009879649D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.011490375947687 0.2412376019D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 13 -1826.011490375975427 0.1693160168D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 14 -1826.011490375947233 0.3124946657D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 15 -1826.011490375971334 0.1081152723D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 16 -1826.011490375952690 0.1702154062D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 17 -1826.011490375982248 0.2727404480D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 18 -1826.011490375976791 0.2631572027D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 19 -1826.011490375981793 0.2437922175D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 20 -1826.011490375989069 0.2225039086D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 21 -1826.011490375944504 0.1583157161D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 22 -1826.011490375958147 0.1453401044D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 23 -1826.011490375991343 0.1356078760D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000256 + E(SCF)= -1826.011490375970880 0.9659221645D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + 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3.9144545687 E'' A2 (4) + 76 130 0.1509497060 4.1075503231 A2' B1 (2) + 77 34 0.1749745725 4.7613001786 A1' A1 (1) + 78 131 0.1794853270 4.8840440473 E' B1 (2) + 79 35 0.1794853270 4.8840440479 E' A1 (1) + 80 258 0.1829004823 4.9769751469 E'' A2 (4) + 81 200 0.1829004823 4.9769751471 E'' B2 (3) + 82 259 0.2042079793 5.5567816187 E'' A2 (4) + 83 201 0.2042079793 5.5567816188 E'' B2 (3) + 84 202 0.2069394325 5.6311082375 A2'' B2 (3) + 85 36 0.2208479072 6.0095770751 A1' A1 (1) + 86 132 0.2327580441 6.3336683775 E' B1 (2) + 87 37 0.2327580441 6.3336683781 E' A1 (1) + 88 38 0.2483748935 6.7586244544 A1' A1 (1) + 89 39 0.2535402683 6.8991814477 E' A1 (1) + 90 133 0.2535402685 6.8991814529 E' B1 (2) + 91 203 0.2747364978 7.4759601755 A2'' B2 (3) + 92 40 0.2976032939 8.0981973302 A1' A1 (1) + 93 41 0.3158712950 8.5952949120 E' A1 (1) + 94 134 0.3158712950 8.5952949122 E' B1 (2) + 95 204 0.3179110363 8.6507990964 A2'' B2 (3) + 96 42 0.3397172063 9.2441751480 E' A1 (1) + 97 135 0.3397172063 9.2441751487 E' B1 (2) + 98 43 0.3451703803 9.3925635572 A1' A1 (1) + 99 205 0.3466118162 9.4317870206 E'' B2 (3) + 100 260 0.3466118162 9.4317870206 E'' A2 (4) + 101 44 0.3515573333 9.5663613831 A1' A1 (1) + 102 206 0.3537678318 9.6265121052 A2'' B2 (3) + 103 136 0.3559450194 9.6857563919 A2' B1 (2) + 104 207 0.3680588307 10.0153899551 E'' B2 (3) + 105 261 0.3680588307 10.0153899553 E'' A2 (4) + 106 137 0.3843573997 10.4588965647 E' B1 (2) + 107 45 0.3843573999 10.4588965707 E' A1 (1) + 108 46 0.4176020065 11.3635283078 A1' A1 (1) + 109 262 0.4192790537 11.4091630830 E'' A2 (4) + 110 208 0.4192790537 11.4091630830 E'' B2 (3) + 111 47 0.4611032235 12.5472566028 E' A1 (1) + 112 138 0.4611032236 12.5472566051 E' B1 (2) + 113 48 0.4861419186 13.2285941329 A1' A1 (1) + 114 263 0.4922833425 13.3957107729 A1'' A2 (4) + 115 49 0.5002634741 13.6128611936 E' A1 (1) + 116 139 0.5002634743 13.6128611992 E' B1 (2) + 117 209 0.5072190713 13.8021326180 A2'' B2 (3) + 118 264 0.5113190888 13.9136997660 E'' A2 (4) + 119 210 0.5113190888 13.9136997661 E'' B2 (3) + 120 50 0.5115775056 13.9207316429 A1' A1 (1) + 121 140 0.5569481145 15.1553286778 E' B1 (2) + 122 51 0.5569481146 15.1553286790 E' A1 (1) + 123 141 0.5812355235 15.8162226770 E' B1 (2) + 124 52 0.5812355236 15.8162226793 E' A1 (1) + 125 211 0.5907870776 16.0761336768 A2'' B2 (3) + 126 212 0.6081119345 16.5475669996 E'' B2 (3) + 127 265 0.6081119345 16.5475669997 E'' A2 (4) + 128 142 0.6113066112 16.6344985717 E' B1 (2) + 129 53 0.6113066113 16.6344985762 E' A1 (1) + 130 54 0.6218334979 16.9209497221 A1' A1 (1) + 131 213 0.6762481279 18.4016470813 E B2 (3) + 132 143 0.6762500255 18.4016987179 E B1 (2) + 133 55 0.6765465968 18.4097688326 A1' A1 (1) + 134 56 0.6926168207 18.8470618569 E' A1 (1) + 135 144 0.6926168209 18.8470618623 E' B1 (2) + 136 266 0.7262385116 19.7619545801 E'' A2 (4) + 137 214 0.7262385116 19.7619545802 E'' B2 (3) + 138 57 0.7408164328 20.1586399814 A1' A1 (1) + 139 58 0.7716243888 20.9969670833 E' A1 (1) + 140 145 0.7716243888 20.9969670843 E' B1 (2) + 141 215 0.7855172596 21.3750113176 A2'' B2 (3) + 142 216 0.7936682199 21.5968102251 E'' B2 (3) + 143 267 0.7936682199 21.5968102253 E'' A2 (4) + 144 146 0.8525028422 23.1977816897 E' B1 (2) + 145 59 0.8525028426 23.1977816998 E' A1 (1) + 146 60 0.8684505866 23.6317418753 A1' A1 (1) + 147 217 0.8874806804 24.1495770552 A2'' B2 (3) + 148 61 0.9164400185 24.9376007055 A1' A1 (1) + 149 62 0.9408638435 25.6022067718 E' A1 (1) + 150 147 0.9408638435 25.6022067723 E' B1 (2) + 151 63 0.9487255636 25.8161350514 A1' A1 (1) + 152 218 0.9561234073 26.0174406135 E'' B2 (3) + 153 268 0.9561234073 26.0174406137 E'' A2 (4) + 154 148 1.0233826435 27.8476574781 E' B1 (2) + 155 64 1.0233826436 27.8476574808 E' A1 (1) + 156 149 1.0320655496 28.0839313641 A2' B1 (2) + 157 150 1.0794911751 29.3744482434 E' B1 (2) + 158 65 1.0794911761 29.3744482695 E' A1 (1) + 159 66 1.0977801414 29.8721163155 A1' A1 (1) + 160 219 1.1034271949 30.0257804545 A2'' B2 (3) + 161 220 1.1135713486 30.3018169099 E'' B2 (3) + 162 269 1.1135713486 30.3018169100 E'' A2 (4) + 163 270 1.1265816486 30.6558451710 A1'' A2 (4) + 164 221 1.1500320847 31.2939639800 A2'' B2 (3) + 165 67 1.1575000239 31.4971769371 A1' A1 (1) + 166 68 1.1634764754 31.6598044487 E' A1 (1) + 167 151 1.1634764754 31.6598044489 E' B1 (2) + 168 152 1.1852406593 32.2520380008 E' B1 (2) + 169 69 1.1852406595 32.2520380067 E' A1 (1) + 170 153 1.1915901276 32.4248158189 A2' B1 (2) + 171 222 1.2022359590 32.7145036174 E'' B2 (3) + 172 271 1.2022359590 32.7145036174 E'' A2 (4) + 173 223 1.2536652784 34.1139665463 E'' B2 (3) + 174 272 1.2536652784 34.1139665464 E'' A2 (4) + 175 224 1.2803304920 34.8395638969 E'' B2 (3) + 176 273 1.2803304920 34.8395638969 E'' A2 (4) + 177 70 1.2976478445 35.3107930155 E' A1 (1) + 178 154 1.2976478446 35.3107930171 E' B1 (2) + 179 225 1.3204652878 35.9316872118 A2'' B2 (3) + 180 226 1.3523512255 36.7993476895 E'' B2 (3) + 181 274 1.3523512255 36.7993476896 E'' A2 (4) + 182 71 1.3557382520 36.8915133651 A1' A1 (1) + 183 227 1.3670746631 37.1999927941 A2'' B2 (3) + 184 72 1.3915572810 37.8661986960 E' A1 (1) + 185 155 1.3915572810 37.8661986971 E' B1 (2) + 186 73 1.4185049487 38.5994820137 A1' A1 (1) + 187 228 1.4348408805 39.0440053171 A2'' B2 (3) + 188 156 1.4378462978 39.1257868800 E' B1 (2) + 189 74 1.4378462978 39.1257868803 E' A1 (1) + 190 157 1.4649851040 39.8642713390 E' B1 (2) + 191 75 1.4649851043 39.8642713482 E' A1 (1) + 192 275 1.4910454748 40.5734100824 E'' A2 (4) + 193 229 1.4910454748 40.5734100824 E'' B2 (3) + 194 76 1.5054312452 40.9648667959 A1' A1 (1) + 195 158 1.5514571184 42.2172944784 E' B1 (2) + 196 77 1.5514571185 42.2172944807 E' A1 (1) + 197 159 1.5664443377 42.6251174491 A2' B1 (2) + 198 78 1.5946901683 43.3937255727 A1' A1 (1) + 199 160 1.6346197994 44.4802660736 E' B1 (2) + 200 79 1.6346197995 44.4802660774 E' A1 (1) + 201 276 1.6446805972 44.7540342998 A1'' A2 (4) + 202 230 1.6772213171 45.6395123062 E'' B2 (3) + 203 277 1.6772213171 45.6395123062 E'' A2 (4) + 204 80 1.6973422841 46.1870316540 A1' A1 (1) + 205 81 1.7006913087 46.2781632468 E' A1 (1) + 206 161 1.7006913088 46.2781632491 E' B1 (2) + 207 278 1.7283356482 47.0304039671 E'' A2 (4) + 208 231 1.7283356482 47.0304039671 E'' B2 (3) + 209 232 1.7383376941 47.3025734720 A2'' B2 (3) + 210 162 1.7490412048 47.5938308060 E' B1 (2) + 211 82 1.7490412050 47.5938308130 E' A1 (1) + 212 233 1.7644839165 48.0140483541 E'' B2 (3) + 213 279 1.7644839165 48.0140483541 E'' A2 (4) + 214 234 1.8460369063 50.2332180286 E'' B2 (3) + 215 280 1.8460369063 50.2332180286 E'' A2 (4) + 216 163 1.8764259421 51.0601457322 A2' B1 (2) + 217 83 1.8778623289 51.0992318041 A1' A1 (1) + 218 164 1.8815623502 51.1999145033 E' B1 (2) + 219 84 1.8815623503 51.1999145063 E' A1 (1) + 220 235 1.9184820006 52.2045492647 A2'' B2 (3) + 221 165 1.9662546769 53.5045098761 E' B1 (2) + 222 85 1.9662546775 53.5045098905 E' A1 (1) + 223 166 2.0063120652 54.5945268249 E' B1 (2) + 224 86 2.0063120652 54.5945268260 E' A1 (1) + 225 236 2.0449779134 55.6466780463 E'' B2 (3) + 226 281 2.0449779134 55.6466780464 E'' A2 (4) + 227 237 2.1000371639 57.1449164208 A2'' B2 (3) + 228 87 2.1633974081 58.8690363171 A1' A1 (1) + 229 282 2.1895311088 59.5801704677 E'' A2 (4) + 230 238 2.1895311088 59.5801704678 E'' B2 (3) + 231 88 2.2684257297 61.7270022459 A1' A1 (1) + 232 167 2.3313267167 63.4386251186 E' B1 (2) + 233 89 2.3313267220 63.4386252631 E' A1 (1) + 234 239 2.3340967893 63.5140026270 A2'' B2 (3) + 235 168 2.3883311731 64.9897952384 E' B1 (2) + 236 90 2.3883311734 64.9897952454 E' A1 (1) + 237 91 2.4781518615 67.4339404268 A1' A1 (1) + 238 169 2.5616359445 69.7056578160 E' B1 (2) + 239 92 2.5616359460 69.7056578582 E' A1 (1) + 240 170 2.6428765510 71.9163271090 A2' B1 (2) + 241 240 2.7543188180 74.9488253612 A2'' B2 (3) + 242 171 2.7676205272 75.3107832722 E' B1 (2) + 243 93 2.7676205285 75.3107833058 E' A1 (1) + 244 241 2.8076901420 76.4011329211 E'' B2 (3) + 245 283 2.8076901420 76.4011329211 E'' A2 (4) + 246 94 2.9408496258 80.0245866899 A1' A1 (1) + 247 242 2.9558166367 80.4318597616 A2'' B2 (3) + 248 95 3.1005343531 84.3698290259 A1' A1 (1) + 249 96 3.1309969843 85.1987593654 E' A1 (1) + 250 172 3.1309969844 85.1987593681 E' B1 (2) + 251 97 3.1790868697 86.5073516737 A1' A1 (1) + 252 98 3.2605306175 88.7235487210 A1' A1 (1) + 253 243 3.2989730129 89.7696194809 A2'' B2 (3) + 254 284 3.5937395290 97.7906241620 A1'' A2 (4) + 255 173 3.6146752566 98.3603142739 E' B1 (2) + 256 99 3.6146752566 98.3603142739 E' A1 (1) + 257 244 3.6210059835 98.5325821103 E'' B2 (3) + 258 285 3.6210059835 98.5325821103 E'' A2 (4) + 259 286 3.6670240287 99.7847967832 E'' A2 (4) + 260 245 3.6670240287 99.7847967832 E'' B2 (3) + 261 174 3.6700701916 99.8676870894 E' B1 (2) + 262 100 3.6700701917 99.8676870917 E' A1 (1) + 263 175 3.6951636161 100.5505138822 E' B1 (2) + 264 101 3.6951636162 100.5505138853 E' A1 (1) + 265 102 3.7227196901 101.3003527775 A1' A1 (1) + 266 246 3.7309780763 101.5250748916 E'' B2 (3) + 267 287 3.7309780763 101.5250748916 E'' A2 (4) + 268 176 3.7773709018 102.7874878542 E' B1 (2) + 269 103 3.7773709019 102.7874878558 E' A1 (1) + 270 247 3.7783166666 102.8132234225 A2'' B2 (3) + 271 248 3.8077722296 103.6147500402 E'' B2 (3) + 272 288 3.8077722296 103.6147500402 E'' A2 (4) + 273 177 3.8435409415 104.5880661729 A2' B1 (2) + 274 104 3.8617673418 105.0840317380 E' A1 (1) + 275 178 3.8617673418 105.0840317383 E' B1 (2) + 276 105 3.9083662687 106.3520530056 A1' A1 (1) + 277 106 4.1524184364 112.9930501110 A1' A1 (1) + 278 249 4.1583892905 113.1555253109 A2'' B2 (3) + 279 179 4.1937706486 114.1183010095 E' B1 (2) + 280 107 4.1937706487 114.1183010122 E' A1 (1) + 281 108 4.2860595427 116.6296094918 A1' A1 (1) + 282 250 4.3091525463 117.2580020655 E'' B2 (3) + 283 289 4.3091525463 117.2580020656 E'' A2 (4) + 284 109 4.6604855742 126.8182597896 A1' A1 (1) + 285 180 4.6667404046 126.9884623774 A2' B1 (2) + 286 181 4.7556059164 129.4066158911 E' B1 (2) + 287 110 4.7556059165 129.4066158936 E' A1 (1) + 288 111 4.9271048288 134.0733385471 A1' A1 (1) + 289 251 4.9765071644 135.4176444428 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 96.16/ 30.18 seconds. +--executable xvscf finished with status 0 in 30.19 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250585 AO integrals were read. + 17919392 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041343 AO integrals were read. + 34238234 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731266 AO integrals were read. + 66569980 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855360 AO integrals were read. + 49657706 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5295905 1 136 0.5812355 2 + 2 -1.5071417 1 137 0.6113066 2 + 3 -1.5069324 1 138 0.6762500 2 + 4 -0.8706481 1 139 0.6926168 2 + 5 -0.8119921 1 140 0.7716244 2 + 6 -0.8111084 1 141 0.8525028 2 + 7 -0.7329557 1 142 0.9408638 2 + 8 -0.6687227 1 143 1.0233826 2 + 9 -0.6468732 1 144 1.0320655 2 + 10 -0.6261315 1 145 1.0794912 2 + 11 -0.6104272 1 146 1.1634765 2 + 12 -0.3522833 1 147 1.1852407 2 + 13 -1.5069324 2 148 1.1915901 2 + 14 -0.8119921 2 149 1.2976478 2 + 15 -0.6687227 2 150 1.3915573 2 + 16 -0.6468732 2 151 1.4378463 2 + 17 -0.6354189 2 152 1.4649851 2 + 18 -0.6261315 2 153 1.5514571 2 + 19 -0.3522833 2 154 1.5664443 2 + 20 -1.5294938 3 155 1.6346198 2 + 21 -0.8312790 3 156 1.7006913 2 + 22 -0.6719600 3 157 1.7490412 2 + 23 -0.6705574 3 158 1.8764259 2 + 24 -0.6286527 3 159 1.8815624 2 + 25 -0.6040557 3 160 1.9662547 2 + 26 -0.4865792 3 161 2.0063121 2 + 27 -0.6719600 4 162 2.3313267 2 + 28 -0.6286527 4 163 2.3883312 2 + 29 -0.4865792 4 164 2.5616359 2 + 30 0.0215928 1 165 2.6428766 2 + 31 0.0301174 1 166 2.7676205 2 + 32 0.0798184 1 167 3.1309970 2 + 33 0.0817281 1 168 3.6146753 2 + 34 0.0910230 1 169 3.6700702 2 + 35 0.1085407 1 170 3.6951636 2 + 36 0.1221756 1 171 3.7773709 2 + 37 0.1354619 1 172 3.8435409 2 + 38 0.1363008 1 173 3.8617673 2 + 39 0.1434469 1 174 4.1937706 2 + 40 0.1749746 1 175 4.6667404 2 + 41 0.1794853 1 176 4.7556059 2 + 42 0.2208479 1 177 0.0288272 3 + 43 0.2327580 1 178 0.0797342 3 + 44 0.2483749 1 179 0.0992499 3 + 45 0.2535403 1 180 0.1003202 3 + 46 0.2976033 1 181 0.1292158 3 + 47 0.3158713 1 182 0.1294061 3 + 48 0.3397172 1 183 0.1438536 3 + 49 0.3451704 1 184 0.1829005 3 + 50 0.3515573 1 185 0.2042080 3 + 51 0.3843574 1 186 0.2069394 3 + 52 0.4176020 1 187 0.2747365 3 + 53 0.4611032 1 188 0.3179110 3 + 54 0.4861419 1 189 0.3466118 3 + 55 0.5002635 1 190 0.3537678 3 + 56 0.5115775 1 191 0.3680588 3 + 57 0.5569481 1 192 0.4192791 3 + 58 0.5812355 1 193 0.5072191 3 + 59 0.6113066 1 194 0.5113191 3 + 60 0.6218335 1 195 0.5907871 3 + 61 0.6765466 1 196 0.6081119 3 + 62 0.6926168 1 197 0.6762481 3 + 63 0.7408164 1 198 0.7262385 3 + 64 0.7716244 1 199 0.7855173 3 + 65 0.8525028 1 200 0.7936682 3 + 66 0.8684506 1 201 0.8874807 3 + 67 0.9164400 1 202 0.9561234 3 + 68 0.9408638 1 203 1.1034272 3 + 69 0.9487256 1 204 1.1135713 3 + 70 1.0233826 1 205 1.1500321 3 + 71 1.0794912 1 206 1.2022360 3 + 72 1.0977801 1 207 1.2536653 3 + 73 1.1575000 1 208 1.2803305 3 + 74 1.1634765 1 209 1.3204653 3 + 75 1.1852407 1 210 1.3523512 3 + 76 1.2976478 1 211 1.3670747 3 + 77 1.3557383 1 212 1.4348409 3 + 78 1.3915573 1 213 1.4910455 3 + 79 1.4185049 1 214 1.6772213 3 + 80 1.4378463 1 215 1.7283356 3 + 81 1.4649851 1 216 1.7383377 3 + 82 1.5054312 1 217 1.7644839 3 + 83 1.5514571 1 218 1.8460369 3 + 84 1.5946902 1 219 1.9184820 3 + 85 1.6346198 1 220 2.0449779 3 + 86 1.6973423 1 221 2.1000372 3 + 87 1.7006913 1 222 2.1895311 3 + 88 1.7490412 1 223 2.3340968 3 + 89 1.8778623 1 224 2.7543188 3 + 90 1.8815624 1 225 2.8076901 3 + 91 1.9662547 1 226 2.9558166 3 + 92 2.0063121 1 227 3.2989730 3 + 93 2.1633974 1 228 3.6210060 3 + 94 2.2684257 1 229 3.6670240 3 + 95 2.3313267 1 230 3.7309781 3 + 96 2.3883312 1 231 3.7783167 3 + 97 2.4781519 1 232 3.8077722 3 + 98 2.5616359 1 233 4.1583893 3 + 99 2.7676205 1 234 4.3091525 3 + 100 2.9408496 1 235 4.9765072 3 + 101 3.1005344 1 236 0.0797342 4 + 102 3.1309970 1 237 0.0992499 4 + 103 3.1790869 1 238 0.1438536 4 + 104 3.2605306 1 239 0.1829005 4 + 105 3.6146753 1 240 0.2042080 4 + 106 3.6700702 1 241 0.3466118 4 + 107 3.6951636 1 242 0.3680588 4 + 108 3.7227197 1 243 0.4192791 4 + 109 3.7773709 1 244 0.4922833 4 + 110 3.8617673 1 245 0.5113191 4 + 111 3.9083663 1 246 0.6081119 4 + 112 4.1524184 1 247 0.7262385 4 + 113 4.1937706 1 248 0.7936682 4 + 114 4.2860595 1 249 0.9561234 4 + 115 4.6604856 1 250 1.1135713 4 + 116 4.7556059 1 251 1.1265816 4 + 117 4.9271048 1 252 1.2022360 4 + 118 0.0301174 2 253 1.2536653 4 + 119 0.0798184 2 254 1.2803305 4 + 120 0.1085407 2 255 1.3523512 4 + 121 0.1221756 2 256 1.4910455 4 + 122 0.1277096 2 257 1.6446806 4 + 123 0.1354619 2 258 1.6772213 4 + 124 0.1434469 2 259 1.7283356 4 + 125 0.1509497 2 260 1.7644839 4 + 126 0.1794853 2 261 1.8460369 4 + 127 0.2327580 2 262 2.0449779 4 + 128 0.2535403 2 263 2.1895311 4 + 129 0.3158713 2 264 2.8076901 4 + 130 0.3397172 2 265 3.5937395 4 + 131 0.3559450 2 266 3.6210060 4 + 132 0.3843574 2 267 3.6670240 4 + 133 0.4611032 2 268 3.7309781 4 + 134 0.5002635 2 269 3.8077722 4 + 135 0.5569481 2 270 4.3091525 4 +------------------------------------------------------------------------ + -1.5295905447496978 -1.5071416556072630 -1.5069323836805735 -0.87064805746452734 -0.81199213937285497 -0.81110843534124566 -0.73295566693405878 -0.66872274297532863 -0.64687321510448870 -0.62613146869593039 -0.61042722063856303 -0.35228334686126195 -1.5069323836809057 -0.81199213937280723 -0.66872274297517620 -0.64687321510467533 -0.63541886358931265 -0.62613146869585434 -0.35228334686127960 -1.5294938420920128 -0.83127897296295084 -0.67196002173179048 -0.67055740073411452 -0.62865274789711967 -0.60405574275614271 -0.48657916294022874 -0.67196002173176861 -0.62865274789699299 -0.48657916293972076 2.1592835958246646E-002 3.0117384118714442E-002 7.9818423006117065E-002 8.1728090449085800E-002 9.1022978669163923E-002 0.10854068442073860 0.12217558225172150 0.13546189825915633 0.13630075159775093 0.14344686587019695 0.17497457254030699 0.17948532700754266 0.22084790716885810 0.23275804412370127 0.24837489351655737 0.25354026828689941 0.29760329385699857 0.31587129495295591 0.33971720629362251 0.34517038031840042 0.35155733328445832 0.38435739987936524 0.41760200650996399 0.46110322354171907 0.48614191856547706 0.50026347405858240 0.51157750556990345 0.55694811455450599 0.58123552363296682 0.61130661134158160 0.62183349789359688 0.67654659676751427 0.69261682068347785 0.74081643278082099 0.77162438875912032 0.85250284260883968 0.86845058657805563 0.91644001846265910 0.94086384346795560 0.94872556355890147 1.0233826436330238 1.0794911760889625 1.0977801413617150 1.1575000239457103 1.1634764753902140 1.1852406594912879 1.2976478445239195 1.3557382519945849 1.3915572809874555 1.4185049486927126 1.4378462978207283 1.4649851042914965 1.5054312452138836 1.5514571185193526 1.5946901682592440 1.6346197994982627 1.6973422841104604 1.7006913087250157 1.7490412050490005 1.8778623289011687 1.8815623503463321 1.9662546774619305 2.0063120651938364 2.1633974080547995 2.2684257297227224 2.3313267220051066 2.3883311733929649 2.4781518615027913 2.5616359460152607 2.7676205284671345 2.9408496258196717 3.1005343530557790 3.1309969843490304 3.1790868697134536 3.2605306175280653 3.6146752566036948 3.6700701917169480 3.6951636161697299 3.7227196900803610 3.7773709019082791 3.8617673417517659 3.9083662687120806 4.1524184364341279 4.1937706486559065 4.2860595427056287 4.6604855741953450 4.7556059165154156 4.9271048287504140 3.0117384117156441E-002 7.9818423052776866E-002 0.10854068442551740 0.12217558225216694 0.12770960294454872 0.13546189825926397 0.14344686587918348 0.15094970596393098 0.17948532698809672 0.23275804410380005 0.25354026847907973 0.31587129495777910 0.33971720631939717 0.35594501938808998 0.38435739965775589 0.46110322362839895 0.50026347426227191 0.55694811450809256 0.58123552354768415 0.61130661117860818 0.67625002549232816 0.69261682088047483 0.77162438879619233 0.85250284223657358 0.94086384348579422 1.0233826435347662 1.0320655496007887 1.0794911751294072 1.1634764753981806 1.1852406592752998 1.1915901276429550 1.2976478445827380 1.3915572810268804 1.4378462978123374 1.4649851039553743 1.5514571184354116 1.5664443377421715 1.6346197993587912 1.7006913088123352 1.7490412047928183 1.8764259421009053 1.8815623502368066 1.9662546769335785 2.0063120651502797 2.3313267166914122 2.3883311731366690 2.5616359444633661 2.6428765510309953 2.7676205272325198 3.1309969844485237 3.6146752566025362 3.6700701916318264 3.6951636160532715 3.7773709018475641 3.8435409415059891 3.8617673417619605 4.1937706485554402 4.6667404045852612 4.7556059164229350 2.8827179460857624E-002 7.9734186097898910E-002 9.9249877696419991E-002 0.10032015635526639 0.12921575852357914 0.12940608199043291 0.14385356713375785 0.18290048227048630 0.20420797932654064 0.20693943246840474 0.27473649779544623 0.31791103631874457 0.34661181616250730 0.35376783178353061 0.36805883066808248 0.41927905374302754 0.50721907133887179 0.51131908883723698 0.59078707761569615 0.60811193449275491 0.67624812788132571 0.72623851164254460 0.78551725957493646 0.79366821993851988 0.88748068042819295 0.95612340729222078 1.1034271949049874 1.1135713485951408 1.1500320847336520 1.2022359589928473 1.2536652784175830 1.2803304920128742 1.3204652877651708 1.3523512255362211 1.3670746631039734 1.4348408804917814 1.4910454748291340 1.6772213170959882 1.7283356482029451 1.7383376940695709 1.7644839164649007 1.8460369063272055 1.9184820006147512 2.0449779134077386 2.1000371638871482 2.1895311087996938 2.3340967893244642 2.7543188179564178 2.8076901419539628 2.9558166367090037 3.2989730129226635 3.6210059834838857 3.6670240287449976 3.7309780763155556 3.7783166666367243 3.8077722296239207 4.1583892905227708 4.3091525462664482 4.9765071643803616 7.9734186097714377E-002 9.9249877695335956E-002 0.14385356713426800 0.18290048226301714 0.20420797932269824 0.34661181616527836 0.36805883067558265 0.41927905374298402 0.49228334245199923 0.51131908883434929 0.60811193449472467 0.72623851164091313 0.79366821994278269 0.95612340729708389 1.1135713486005310 1.1265816485819149 1.2022359589931466 1.2536652784204658 1.2803304920138470 1.3523512255389785 1.4910454748290092 1.6446805971591156 1.6772213170970456 1.7283356482020258 1.7644839164649773 1.8460369063278737 2.0449779134108987 2.1895311087970741 2.8076901419554132 3.5937395289519491 3.6210059834843773 3.6670240287448785 3.7309780763160738 3.8077722296246810 4.3091525462675673 + @CHECKOUT-I, Total execution time (CPU/WALL): 672.80/ 99.92 seconds. +--executable xvtran finished with status 0 in 99.98 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893302 + PPPH 51314650 + PPHH 6165908 + PHPH 3213643 + PHHH 773156 + HHHH 24653 + + TOTAL 168385312 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.011490375971 a.u. + E2(AA) = -0.351708717525 a.u. + E2(AB) = -1.557370781962 a.u. + E2(TOT) = -2.260788217013 a.u. + Total MP2 energy = -1828.272278592984 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 19 19 123 123]-0.05536 [ 12 12 37 37]-0.05536 [ 26 26 178 178]-0.04777 +[ 29 29 236 236]-0.04777 [ 26 19 178 123] 0.04112 [ 19 26 123 178] 0.04112 +[ 29 12 236 37] 0.04112 [ 12 29 37 236] 0.04112 [ 29 26 236 178]-0.04100 +[ 26 29 178 236]-0.04100 [ 19 12 123 37]-0.03929 [ 12 19 37 123]-0.03929 +[ 29 19 236 123] 0.03808 [ 19 29 123 236] 0.03808 [ 26 12 178 37] 0.03808 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7769712834. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 31.24/ 21.46 seconds. +--executable xintprc finished with status 0 in 21.65 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.260788217013 a.u. + The total correlation energy is -1.775270772964 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10752484E+00. + Largest element of DIIS residual : -0.10752484E+00. + The total correlation energy is -2.224897428483 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11462824E+00. + Largest element of DIIS residual : -0.42994747E-01. + The total correlation energy is -2.025368308716 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.44018427E-01. + Largest element of DIIS residual : -0.17582438E-01. + The total correlation energy is -2.029765921373 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17463792E-01. + Largest element of DIIS residual : -0.97311126E-02. + The total correlation energy is -2.056091818169 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50405656E-02. + Largest element of DIIS residual : -0.45520877E-02. + The total correlation energy is -2.056717952967 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40086052E-02. + Largest element of DIIS residual : -0.26008493E-02. + The total correlation energy is -2.056028222662 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14754583E-02. + Largest element of DIIS residual : -0.78061430E-03. + The total correlation energy is -2.057225906561 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.54384367E-03. + Largest element of DIIS residual : -0.41651694E-03. + The total correlation energy is -2.056935368666 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.38195525E-03. + Largest element of DIIS residual : -0.17566574E-03. + The total correlation energy is -2.056818746693 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23424092E-03. + Largest element of DIIS residual : -0.63878433E-04. + The total correlation energy is -2.056915183411 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.55827983E-04. + Largest element of DIIS residual : 0.45211067E-04. + The total correlation energy is -2.056872212999 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.44305505E-04. + Largest element of DIIS residual : -0.40235609E-04. + The total correlation energy is -2.056885005655 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20306683E-04. + Largest element of DIIS residual : 0.15571544E-04. + The total correlation energy is -2.056894728491 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.19608026E-04. + Largest element of DIIS residual : 0.10412170E-04. + The total correlation energy is -2.056889543815 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.64318779E-05. + Largest element of DIIS residual : 0.56449078E-05. + The total correlation energy is -2.056889296110 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.52789031E-05. + Largest element of DIIS residual : 0.46077294E-05. + The total correlation energy is -2.056890249348 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.31520813E-05. + Largest element of DIIS residual : 0.27098418E-05. + The total correlation energy is -2.056887238630 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10085612E-05. + Largest element of DIIS residual : 0.15128800E-05. + The total correlation energy is -2.056888379007 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11726464E-05. + Largest element of DIIS residual : 0.94463911E-06. + The total correlation energy is -2.056887910953 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10931516E-05. + Largest element of DIIS residual : 0.67383308E-06. + The total correlation energy is -2.056887382488 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46581673E-06. + Largest element of DIIS residual : 0.23713551E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.056887275113 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13211 [ 26 178 ]-0.10371 [ 29 236 ]-0.10371 +[ 29 237 ]-0.06819 [ 26 179 ]-0.06819 [ 11 42 ] 0.06509 +[ 22 178 ]-0.05801 [ 27 236 ]-0.05801 [ 17 122 ] 0.04990 +[ 11 49 ]-0.04818 [ 27 237 ]-0.03897 [ 22 179 ]-0.03897 +[ 15 121 ] 0.03509 [ 8 36 ] 0.03509 [ 11 63 ] 0.03339 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3117260632. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 178 178]-0.04072 [ 29 29 236 236]-0.04072 [ 19 19 123 123]-0.03896 +[ 12 12 37 37]-0.03896 [ 29 11 236 46] 0.03020 [ 11 29 46 236] 0.03020 +[ 26 11 178 46] 0.03020 [ 11 26 46 178] 0.03020 [ 29 26 236 178]-0.02770 +[ 26 29 178 236]-0.02770 [ 17 17 122 122]-0.02726 [ 29 29 237 236]-0.02711 +[ 29 29 236 237]-0.02711 [ 26 26 179 178]-0.02711 [ 26 26 178 179]-0.02711 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7502860532. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.260788217013 -1828.272278592984 DIIS + 1 -1.775270772964 -1827.786761148935 DIIS + 2 -2.224897428483 -1828.236387804454 DIIS + 3 -2.025368308716 -1828.036858684686 DIIS + 4 -2.029765921373 -1828.041256297343 DIIS + 5 -2.056091818169 -1828.067582194140 DIIS + 6 -2.056717952967 -1828.068208328938 DIIS + 7 -2.056028222662 -1828.067518598633 DIIS + 8 -2.057225906561 -1828.068716282532 DIIS + 9 -2.056935368666 -1828.068425744637 DIIS + 10 -2.056818746693 -1828.068309122664 DIIS + 11 -2.056915183411 -1828.068405559382 DIIS + 12 -2.056872212999 -1828.068362588970 DIIS + 13 -2.056885005655 -1828.068375381626 DIIS + 14 -2.056894728491 -1828.068385104462 DIIS + 15 -2.056889543815 -1828.068379919786 DIIS + 16 -2.056889296110 -1828.068379672081 DIIS + 17 -2.056890249348 -1828.068380625319 DIIS + 18 -2.056887238630 -1828.068377614600 DIIS + 19 -2.056888379007 -1828.068378754978 DIIS + 20 -2.056887910953 -1828.068378286924 DIIS + 21 -2.056887275113 -1828.068377651084 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068377651084 + E(CCSD + T(CCSD)) = -1828.239635502590 + E(CCSD(T)) = -1828.201466153507 + @CHECKOUT-I, Total execution time (CPU/WALL): 233309.86/ 7411.05 seconds. +--executable xvcc finished with status 0 in 7411.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.62990987E-01. + Largest element of DIIS residual : 0.62990987E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.60045810E-01. + Largest element of DIIS residual : 0.95677773E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.94203673E-02. + Largest element of DIIS residual : 0.24206074E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22211673E-02. + Largest element of DIIS residual : 0.15519616E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12260465E-02. + Largest element of DIIS residual : 0.71277834E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72393105E-03. + Largest element of DIIS residual : 0.54271347E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35187001E-03. + Largest element of DIIS residual : 0.23329411E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18316554E-03. + Largest element of DIIS residual : 0.11927708E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.95350722E-04. + Largest element of DIIS residual : 0.67337875E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40141446E-04. + Largest element of DIIS residual : 0.26533476E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22272217E-04. + Largest element of DIIS residual : 0.13299254E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.82443194E-05. + Largest element of DIIS residual : 0.51466106E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.57042226E-05. + Largest element of DIIS residual : 0.33381184E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.22900230E-05. + Largest element of DIIS residual : -0.21085949E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17406243E-05. + Largest element of DIIS residual : 0.12476989E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.89660109E-06. + Largest element of DIIS residual : 0.65839349E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5313.96/ 248.72 seconds. +--executable xlambda finished with status 0 in 248.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.22 seconds. +--executable xprepfc2f finished with status 0 in 0.25 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.011490375970880 0.0000000000D+00 + + + calling reload -8879823885756 -8879823886045 -8879823790308 -8879823706787 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 96.000000000000256 + E(SCF)= -1826.011490375970880 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3772920273 -7112.4377054092 A1' A1 (1) + 2 2 -31.9544133421 -869.5237927733 A1' A1 (1) + 3 182 -27.4401069108 -746.6832696867 A2'' B2 (3) + 4 112 -27.4293697595 -746.3910969451 E' B1 (2) + 5 3 -27.4293697595 -746.3910969450 E' A1 (1) + 6 183 -20.6955277825 -563.1539411558 E B2 (3) + 7 4 -20.6955270786 -563.1539220010 E A1 (1) + 8 5 -20.6721433344 -562.5176179727 A1 (1) + 9 6 -20.6721431224 -562.5176122039 A1 (1) + 10 113 -20.6721431224 -562.5176122039 B1 (2) + 11 184 -11.4190995476 -310.7294958720 E B2 (3) + 12 7 -11.4190972578 -310.7294335649 E A1 (1) + 13 8 -11.4040746492 -310.3206476010 A1 (1) + 14 9 -11.4040700390 -310.3205221519 A1 (1) + 15 114 -11.4040700390 -310.3205221519 B1 (2) + 16 10 -4.1383179180 -112.6093554981 A1' A1 (1) + 17 185 -2.7272427902 -74.2120491891 A2'' B2 (3) + 18 115 -2.7143920541 -73.8623628820 E' B1 (2) + 19 11 -2.7143920541 -73.8623628819 E' A1 (1) + 20 12 -1.5295905447 -41.6222747582 A1' A1 (1) + 21 186 -1.5294938421 -41.6196433451 A2'' B2 (3) + 22 13 -1.5071416556 -41.0114094288 A1' A1 (1) + 23 116 -1.5069323837 -41.0057148502 E' B1 (2) + 24 14 -1.5069323837 -41.0057148502 E' A1 (1) + 25 15 -0.8706480575 -23.6915380981 A1' A1 (1) + 26 187 -0.8312789730 -22.6202508457 A2'' B2 (3) + 27 16 -0.8119921394 -22.0954294223 E' A1 (1) + 28 117 -0.8119921394 -22.0954294223 E' B1 (2) + 29 17 -0.8111084353 -22.0713826130 A1' A1 (1) + 30 18 -0.7329556669 -19.9447376681 A1' A1 (1) + 31 188 -0.6719600217 -18.2849617808 E'' B2 (3) + 32 252 -0.6719600217 -18.2849617808 E'' A2 (4) + 33 189 -0.6705574007 -18.2467945231 A2'' B2 (3) + 34 19 -0.6687227430 -18.1968709474 E' A1 (1) + 35 118 -0.6687227430 -18.1968709474 E' B1 (2) + 36 119 -0.6468732151 -17.6023150674 E' B1 (2) + 37 20 -0.6468732151 -17.6023150674 E' A1 (1) + 38 120 -0.6354188636 -17.2906263167 A2' B1 (2) + 39 190 -0.6286527479 -17.1065109485 E'' B2 (3) + 40 253 -0.6286527479 -17.1065109485 E'' A2 (4) + 41 21 -0.6261314687 -17.0379034535 E' A1 (1) + 42 121 -0.6261314687 -17.0379034535 E' B1 (2) + 43 22 -0.6104272206 -16.6105691386 A1' A1 (1) + 44 191 -0.6040557428 -16.4371924111 A2'' B2 (3) + 45 192 -0.4865791629 -13.2404921572 E'' B2 (3) + 46 254 -0.4865791629 -13.2404921572 E'' A2 (4) + 47 122 -0.3522833469 -9.5861172169 E' B1 (2) + 48 23 -0.3522833469 -9.5861172169 E' A1 (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215928360 0.5875709380 A1' A1 (1) + 50 193 0.0288271795 0.7844274327 A2'' B2 (3) + 51 123 0.0301173841 0.8195356862 E' B1 (2) + 52 25 0.0301173841 0.8195356863 E' A1 (1) + 53 255 0.0797341861 2.1696775080 E'' A2 (4) + 54 194 0.0797341861 2.1696775080 E'' B2 (3) + 55 26 0.0798184230 2.1719697108 E' A1 (1) + 56 124 0.0798184231 2.1719697121 E' B1 (2) + 57 27 0.0817280904 2.2239344038 A1' A1 (1) + 58 28 0.0910229787 2.4768611708 A1' A1 (1) + 59 256 0.0992498777 2.7007264744 E'' A2 (4) + 60 195 0.0992498777 2.7007264744 E'' B2 (3) + 61 196 0.1003201564 2.7298502373 A2'' B2 (3) + 62 29 0.1085406844 2.9535421783 E' A1 (1) + 63 125 0.1085406844 2.9535421784 E' B1 (2) + 64 30 0.1221755823 3.3245666108 E' A1 (1) + 65 126 0.1221755823 3.3245666108 E' B1 (2) + 66 127 0.1277096029 3.4751549696 A2' B1 (2) + 67 197 0.1292157585 3.5161395465 A2'' B2 (3) + 68 198 0.1294060820 3.5213185113 A2'' B2 (3) + 69 31 0.1354618983 3.6861056496 E' A1 (1) + 70 128 0.1354618983 3.6861056496 E' B1 (2) + 71 32 0.1363007516 3.7089320094 A1' A1 (1) + 72 33 0.1434468659 3.9033876647 E' A1 (1) + 73 129 0.1434468659 3.9033876650 E' B1 (2) + 74 199 0.1438535671 3.9144545687 E'' B2 (3) + 75 257 0.1438535671 3.9144545687 E'' A2 (4) + 76 130 0.1509497060 4.1075503231 A2' B1 (2) + 77 34 0.1749745725 4.7613001786 A1' A1 (1) + 78 131 0.1794853270 4.8840440473 E' B1 (2) + 79 35 0.1794853270 4.8840440479 E' A1 (1) + 80 258 0.1829004823 4.9769751469 E'' A2 (4) + 81 200 0.1829004823 4.9769751471 E'' B2 (3) + 82 259 0.2042079793 5.5567816187 E'' A2 (4) + 83 201 0.2042079793 5.5567816188 E'' B2 (3) + 84 202 0.2069394325 5.6311082375 A2'' B2 (3) + 85 36 0.2208479072 6.0095770751 A1' A1 (1) + 86 132 0.2327580441 6.3336683775 E' B1 (2) + 87 37 0.2327580441 6.3336683781 E' A1 (1) + 88 38 0.2483748935 6.7586244544 A1' A1 (1) + 89 39 0.2535402683 6.8991814477 E' A1 (1) + 90 133 0.2535402685 6.8991814529 E' B1 (2) + 91 203 0.2747364978 7.4759601755 A2'' B2 (3) + 92 40 0.2976032939 8.0981973302 A1' A1 (1) + 93 41 0.3158712950 8.5952949120 E' A1 (1) + 94 134 0.3158712950 8.5952949122 E' B1 (2) + 95 204 0.3179110363 8.6507990964 A2'' B2 (3) + 96 42 0.3397172063 9.2441751480 E' A1 (1) + 97 135 0.3397172063 9.2441751487 E' B1 (2) + 98 43 0.3451703803 9.3925635572 A1' A1 (1) + 99 205 0.3466118162 9.4317870206 E'' B2 (3) + 100 260 0.3466118162 9.4317870206 E'' A2 (4) + 101 44 0.3515573333 9.5663613831 A1' A1 (1) + 102 206 0.3537678318 9.6265121052 A2'' B2 (3) + 103 136 0.3559450194 9.6857563919 A2' B1 (2) + 104 207 0.3680588307 10.0153899551 E'' B2 (3) + 105 261 0.3680588307 10.0153899553 E'' A2 (4) + 106 137 0.3843573997 10.4588965647 E' B1 (2) + 107 45 0.3843573999 10.4588965707 E' A1 (1) + 108 46 0.4176020065 11.3635283078 A1' A1 (1) + 109 262 0.4192790537 11.4091630830 E'' A2 (4) + 110 208 0.4192790537 11.4091630830 E'' B2 (3) + 111 47 0.4611032235 12.5472566028 E' A1 (1) + 112 138 0.4611032236 12.5472566051 E' B1 (2) + 113 48 0.4861419186 13.2285941329 A1' A1 (1) + 114 263 0.4922833425 13.3957107729 A1'' A2 (4) + 115 49 0.5002634741 13.6128611936 E' A1 (1) + 116 139 0.5002634743 13.6128611992 E' B1 (2) + 117 209 0.5072190713 13.8021326180 A2'' B2 (3) + 118 264 0.5113190888 13.9136997660 E'' A2 (4) + 119 210 0.5113190888 13.9136997661 E'' B2 (3) + 120 50 0.5115775056 13.9207316429 A1' A1 (1) + 121 140 0.5569481145 15.1553286778 E' B1 (2) + 122 51 0.5569481146 15.1553286790 E' A1 (1) + 123 141 0.5812355235 15.8162226770 E' B1 (2) + 124 52 0.5812355236 15.8162226793 E' A1 (1) + 125 211 0.5907870776 16.0761336768 A2'' B2 (3) + 126 212 0.6081119345 16.5475669996 E'' B2 (3) + 127 265 0.6081119345 16.5475669997 E'' A2 (4) + 128 142 0.6113066112 16.6344985717 E' B1 (2) + 129 53 0.6113066113 16.6344985762 E' A1 (1) + 130 54 0.6218334979 16.9209497221 A1' A1 (1) + 131 213 0.6762481279 18.4016470813 E B2 (3) + 132 143 0.6762500255 18.4016987179 E B1 (2) + 133 55 0.6765465968 18.4097688326 A1' A1 (1) + 134 56 0.6926168207 18.8470618569 E' A1 (1) + 135 144 0.6926168209 18.8470618623 E' B1 (2) + 136 266 0.7262385116 19.7619545801 E'' A2 (4) + 137 214 0.7262385116 19.7619545802 E'' B2 (3) + 138 57 0.7408164328 20.1586399814 A1' A1 (1) + 139 58 0.7716243888 20.9969670833 E' A1 (1) + 140 145 0.7716243888 20.9969670843 E' B1 (2) + 141 215 0.7855172596 21.3750113176 A2'' B2 (3) + 142 216 0.7936682199 21.5968102251 E'' B2 (3) + 143 267 0.7936682199 21.5968102253 E'' A2 (4) + 144 146 0.8525028422 23.1977816897 E' B1 (2) + 145 59 0.8525028426 23.1977816998 E' A1 (1) + 146 60 0.8684505866 23.6317418753 A1' A1 (1) + 147 217 0.8874806804 24.1495770552 A2'' B2 (3) + 148 61 0.9164400185 24.9376007055 A1' A1 (1) + 149 62 0.9408638435 25.6022067718 E' A1 (1) + 150 147 0.9408638435 25.6022067723 E' B1 (2) + 151 63 0.9487255636 25.8161350514 A1' A1 (1) + 152 218 0.9561234073 26.0174406135 E'' B2 (3) + 153 268 0.9561234073 26.0174406137 E'' A2 (4) + 154 148 1.0233826435 27.8476574781 E' B1 (2) + 155 64 1.0233826436 27.8476574808 E' A1 (1) + 156 149 1.0320655496 28.0839313641 A2' B1 (2) + 157 150 1.0794911751 29.3744482434 E' B1 (2) + 158 65 1.0794911761 29.3744482695 E' A1 (1) + 159 66 1.0977801414 29.8721163155 A1' A1 (1) + 160 219 1.1034271949 30.0257804545 A2'' B2 (3) + 161 220 1.1135713486 30.3018169099 E'' B2 (3) + 162 269 1.1135713486 30.3018169100 E'' A2 (4) + 163 270 1.1265816486 30.6558451710 A1'' A2 (4) + 164 221 1.1500320847 31.2939639800 A2'' B2 (3) + 165 67 1.1575000239 31.4971769371 A1' A1 (1) + 166 68 1.1634764754 31.6598044487 E' A1 (1) + 167 151 1.1634764754 31.6598044489 E' B1 (2) + 168 152 1.1852406593 32.2520380008 E' B1 (2) + 169 69 1.1852406595 32.2520380067 E' A1 (1) + 170 153 1.1915901276 32.4248158189 A2' B1 (2) + 171 222 1.2022359590 32.7145036174 E'' B2 (3) + 172 271 1.2022359590 32.7145036174 E'' A2 (4) + 173 223 1.2536652784 34.1139665463 E'' B2 (3) + 174 272 1.2536652784 34.1139665464 E'' A2 (4) + 175 224 1.2803304920 34.8395638969 E'' B2 (3) + 176 273 1.2803304920 34.8395638969 E'' A2 (4) + 177 70 1.2976478445 35.3107930155 E' A1 (1) + 178 154 1.2976478446 35.3107930171 E' B1 (2) + 179 225 1.3204652878 35.9316872118 A2'' B2 (3) + 180 226 1.3523512255 36.7993476895 E'' B2 (3) + 181 274 1.3523512255 36.7993476896 E'' A2 (4) + 182 71 1.3557382520 36.8915133651 A1' A1 (1) + 183 227 1.3670746631 37.1999927941 A2'' B2 (3) + 184 72 1.3915572810 37.8661986960 E' A1 (1) + 185 155 1.3915572810 37.8661986971 E' B1 (2) + 186 73 1.4185049487 38.5994820137 A1' A1 (1) + 187 228 1.4348408805 39.0440053171 A2'' B2 (3) + 188 156 1.4378462978 39.1257868800 E' B1 (2) + 189 74 1.4378462978 39.1257868803 E' A1 (1) + 190 157 1.4649851040 39.8642713390 E' B1 (2) + 191 75 1.4649851043 39.8642713482 E' A1 (1) + 192 275 1.4910454748 40.5734100824 E'' A2 (4) + 193 229 1.4910454748 40.5734100824 E'' B2 (3) + 194 76 1.5054312452 40.9648667959 A1' A1 (1) + 195 158 1.5514571184 42.2172944784 E' B1 (2) + 196 77 1.5514571185 42.2172944807 E' A1 (1) + 197 159 1.5664443377 42.6251174491 A2' B1 (2) + 198 78 1.5946901683 43.3937255727 A1' A1 (1) + 199 160 1.6346197994 44.4802660736 E' B1 (2) + 200 79 1.6346197995 44.4802660774 E' A1 (1) + 201 276 1.6446805972 44.7540342998 A1'' A2 (4) + 202 230 1.6772213171 45.6395123062 E'' B2 (3) + 203 277 1.6772213171 45.6395123062 E'' A2 (4) + 204 80 1.6973422841 46.1870316540 A1' A1 (1) + 205 81 1.7006913087 46.2781632468 E' A1 (1) + 206 161 1.7006913088 46.2781632491 E' B1 (2) + 207 278 1.7283356482 47.0304039671 E'' A2 (4) + 208 231 1.7283356482 47.0304039671 E'' B2 (3) + 209 232 1.7383376941 47.3025734720 A2'' B2 (3) + 210 162 1.7490412048 47.5938308060 E' B1 (2) + 211 82 1.7490412050 47.5938308130 E' A1 (1) + 212 233 1.7644839165 48.0140483541 E'' B2 (3) + 213 279 1.7644839165 48.0140483541 E'' A2 (4) + 214 234 1.8460369063 50.2332180286 E'' B2 (3) + 215 280 1.8460369063 50.2332180286 E'' A2 (4) + 216 163 1.8764259421 51.0601457322 A2' B1 (2) + 217 83 1.8778623289 51.0992318041 A1' A1 (1) + 218 164 1.8815623502 51.1999145033 E' B1 (2) + 219 84 1.8815623503 51.1999145063 E' A1 (1) + 220 235 1.9184820006 52.2045492647 A2'' B2 (3) + 221 165 1.9662546769 53.5045098761 E' B1 (2) + 222 85 1.9662546775 53.5045098905 E' A1 (1) + 223 166 2.0063120652 54.5945268249 E' B1 (2) + 224 86 2.0063120652 54.5945268260 E' A1 (1) + 225 236 2.0449779134 55.6466780463 E'' B2 (3) + 226 281 2.0449779134 55.6466780464 E'' A2 (4) + 227 237 2.1000371639 57.1449164208 A2'' B2 (3) + 228 87 2.1633974081 58.8690363171 A1' A1 (1) + 229 282 2.1895311088 59.5801704677 E'' A2 (4) + 230 238 2.1895311088 59.5801704678 E'' B2 (3) + 231 88 2.2684257297 61.7270022459 A1' A1 (1) + 232 167 2.3313267167 63.4386251186 E' B1 (2) + 233 89 2.3313267220 63.4386252631 E' A1 (1) + 234 239 2.3340967893 63.5140026270 A2'' B2 (3) + 235 168 2.3883311731 64.9897952384 E' B1 (2) + 236 90 2.3883311734 64.9897952454 E' A1 (1) + 237 91 2.4781518615 67.4339404268 A1' A1 (1) + 238 169 2.5616359445 69.7056578160 E' B1 (2) + 239 92 2.5616359460 69.7056578582 E' A1 (1) + 240 170 2.6428765510 71.9163271090 A2' B1 (2) + 241 240 2.7543188180 74.9488253612 A2'' B2 (3) + 242 171 2.7676205272 75.3107832722 E' B1 (2) + 243 93 2.7676205285 75.3107833058 E' A1 (1) + 244 241 2.8076901420 76.4011329211 E'' B2 (3) + 245 283 2.8076901420 76.4011329211 E'' A2 (4) + 246 94 2.9408496258 80.0245866899 A1' A1 (1) + 247 242 2.9558166367 80.4318597616 A2'' B2 (3) + 248 95 3.1005343531 84.3698290259 A1' A1 (1) + 249 96 3.1309969843 85.1987593654 E' A1 (1) + 250 172 3.1309969844 85.1987593681 E' B1 (2) + 251 97 3.1790868697 86.5073516737 A1' A1 (1) + 252 98 3.2605306175 88.7235487210 A1' A1 (1) + 253 243 3.2989730129 89.7696194809 A2'' B2 (3) + 254 284 3.5937395290 97.7906241620 A1'' A2 (4) + 255 173 3.6146752566 98.3603142739 E' B1 (2) + 256 99 3.6146752566 98.3603142739 E' A1 (1) + 257 244 3.6210059835 98.5325821103 E'' B2 (3) + 258 285 3.6210059835 98.5325821103 E'' A2 (4) + 259 286 3.6670240287 99.7847967832 E'' A2 (4) + 260 245 3.6670240287 99.7847967832 E'' B2 (3) + 261 174 3.6700701916 99.8676870894 E' B1 (2) + 262 100 3.6700701917 99.8676870917 E' A1 (1) + 263 175 3.6951636161 100.5505138822 E' B1 (2) + 264 101 3.6951636162 100.5505138853 E' A1 (1) + 265 102 3.7227196901 101.3003527775 A1' A1 (1) + 266 246 3.7309780763 101.5250748916 E'' B2 (3) + 267 287 3.7309780763 101.5250748916 E'' A2 (4) + 268 176 3.7773709018 102.7874878542 E' B1 (2) + 269 103 3.7773709019 102.7874878558 E' A1 (1) + 270 247 3.7783166666 102.8132234225 A2'' B2 (3) + 271 248 3.8077722296 103.6147500402 E'' B2 (3) + 272 288 3.8077722296 103.6147500402 E'' A2 (4) + 273 177 3.8435409415 104.5880661729 A2' B1 (2) + 274 104 3.8617673418 105.0840317380 E' A1 (1) + 275 178 3.8617673418 105.0840317383 E' B1 (2) + 276 105 3.9083662687 106.3520530056 A1' A1 (1) + 277 106 4.1524184364 112.9930501110 A1' A1 (1) + 278 249 4.1583892905 113.1555253109 A2'' B2 (3) + 279 179 4.1937706486 114.1183010095 E' B1 (2) + 280 107 4.1937706487 114.1183010122 E' A1 (1) + 281 108 4.2860595427 116.6296094918 A1' A1 (1) + 282 250 4.3091525463 117.2580020655 E'' B2 (3) + 283 289 4.3091525463 117.2580020656 E'' A2 (4) + 284 109 4.6604855742 126.8182597896 A1' A1 (1) + 285 180 4.6667404046 126.9884623774 A2' B1 (2) + 286 181 4.7556059164 129.4066158911 E' B1 (2) + 287 110 4.7556059165 129.4066158936 E' A1 (1) + 288 111 4.9271048288 134.0733385471 A1' A1 (1) + 289 251 4.9765071644 135.4176444428 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 15.44/ 3.06 seconds. +--executable xvscf finished with status 0 in 3.09 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250585 AO integrals were read. + 25766067 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041343 AO integrals were read. + 45342932 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731266 AO integrals were read. + 88335595 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855360 AO integrals were read. + 61985200 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3772920 1 146 0.2327580 2 + 2 -31.9544133 1 147 0.2535403 2 + 3 -27.4293698 1 148 0.3158713 2 + 4 -20.6955271 1 149 0.3397172 2 + 5 -20.6721433 1 150 0.3559450 2 + 6 -20.6721431 1 151 0.3843574 2 + 7 -11.4190973 1 152 0.4611032 2 + 8 -11.4040746 1 153 0.5002635 2 + 9 -11.4040700 1 154 0.5569481 2 + 10 -4.1383179 1 155 0.5812355 2 + 11 -2.7143921 1 156 0.6113066 2 + 12 -1.5295905 1 157 0.6762500 2 + 13 -1.5071417 1 158 0.6926168 2 + 14 -1.5069324 1 159 0.7716244 2 + 15 -0.8706481 1 160 0.8525028 2 + 16 -0.8119921 1 161 0.9408638 2 + 17 -0.8111084 1 162 1.0233826 2 + 18 -0.7329557 1 163 1.0320655 2 + 19 -0.6687227 1 164 1.0794912 2 + 20 -0.6468732 1 165 1.1634765 2 + 21 -0.6261315 1 166 1.1852407 2 + 22 -0.6104272 1 167 1.1915901 2 + 23 -0.3522833 1 168 1.2976478 2 + 24 -27.4293698 2 169 1.3915573 2 + 25 -20.6721431 2 170 1.4378463 2 + 26 -11.4040700 2 171 1.4649851 2 + 27 -2.7143921 2 172 1.5514571 2 + 28 -1.5069324 2 173 1.5664443 2 + 29 -0.8119921 2 174 1.6346198 2 + 30 -0.6687227 2 175 1.7006913 2 + 31 -0.6468732 2 176 1.7490412 2 + 32 -0.6354189 2 177 1.8764259 2 + 33 -0.6261315 2 178 1.8815624 2 + 34 -0.3522833 2 179 1.9662547 2 + 35 -27.4401069 3 180 2.0063121 2 + 36 -20.6955278 3 181 2.3313267 2 + 37 -11.4190995 3 182 2.3883312 2 + 38 -2.7272428 3 183 2.5616359 2 + 39 -1.5294938 3 184 2.6428766 2 + 40 -0.8312790 3 185 2.7676205 2 + 41 -0.6719600 3 186 3.1309970 2 + 42 -0.6705574 3 187 3.6146753 2 + 43 -0.6286527 3 188 3.6700702 2 + 44 -0.6040557 3 189 3.6951636 2 + 45 -0.4865792 3 190 3.7773709 2 + 46 -0.6719600 4 191 3.8435409 2 + 47 -0.6286527 4 192 3.8617673 2 + 48 -0.4865792 4 193 4.1937706 2 + 49 0.0215928 1 194 4.6667404 2 + 50 0.0301174 1 195 4.7556059 2 + 51 0.0798184 1 196 0.0288272 3 + 52 0.0817281 1 197 0.0797342 3 + 53 0.0910230 1 198 0.0992499 3 + 54 0.1085407 1 199 0.1003202 3 + 55 0.1221756 1 200 0.1292158 3 + 56 0.1354619 1 201 0.1294061 3 + 57 0.1363008 1 202 0.1438536 3 + 58 0.1434469 1 203 0.1829005 3 + 59 0.1749746 1 204 0.2042080 3 + 60 0.1794853 1 205 0.2069394 3 + 61 0.2208479 1 206 0.2747365 3 + 62 0.2327580 1 207 0.3179110 3 + 63 0.2483749 1 208 0.3466118 3 + 64 0.2535403 1 209 0.3537678 3 + 65 0.2976033 1 210 0.3680588 3 + 66 0.3158713 1 211 0.4192791 3 + 67 0.3397172 1 212 0.5072191 3 + 68 0.3451704 1 213 0.5113191 3 + 69 0.3515573 1 214 0.5907871 3 + 70 0.3843574 1 215 0.6081119 3 + 71 0.4176020 1 216 0.6762481 3 + 72 0.4611032 1 217 0.7262385 3 + 73 0.4861419 1 218 0.7855173 3 + 74 0.5002635 1 219 0.7936682 3 + 75 0.5115775 1 220 0.8874807 3 + 76 0.5569481 1 221 0.9561234 3 + 77 0.5812355 1 222 1.1034272 3 + 78 0.6113066 1 223 1.1135713 3 + 79 0.6218335 1 224 1.1500321 3 + 80 0.6765466 1 225 1.2022360 3 + 81 0.6926168 1 226 1.2536653 3 + 82 0.7408164 1 227 1.2803305 3 + 83 0.7716244 1 228 1.3204653 3 + 84 0.8525028 1 229 1.3523512 3 + 85 0.8684506 1 230 1.3670747 3 + 86 0.9164400 1 231 1.4348409 3 + 87 0.9408638 1 232 1.4910455 3 + 88 0.9487256 1 233 1.6772213 3 + 89 1.0233826 1 234 1.7283356 3 + 90 1.0794912 1 235 1.7383377 3 + 91 1.0977801 1 236 1.7644839 3 + 92 1.1575000 1 237 1.8460369 3 + 93 1.1634765 1 238 1.9184820 3 + 94 1.1852407 1 239 2.0449779 3 + 95 1.2976478 1 240 2.1000372 3 + 96 1.3557383 1 241 2.1895311 3 + 97 1.3915573 1 242 2.3340968 3 + 98 1.4185049 1 243 2.7543188 3 + 99 1.4378463 1 244 2.8076901 3 + 100 1.4649851 1 245 2.9558166 3 + 101 1.5054312 1 246 3.2989730 3 + 102 1.5514571 1 247 3.6210060 3 + 103 1.5946902 1 248 3.6670240 3 + 104 1.6346198 1 249 3.7309781 3 + 105 1.6973423 1 250 3.7783167 3 + 106 1.7006913 1 251 3.8077722 3 + 107 1.7490412 1 252 4.1583893 3 + 108 1.8778623 1 253 4.3091525 3 + 109 1.8815624 1 254 4.9765072 3 + 110 1.9662547 1 255 0.0797342 4 + 111 2.0063121 1 256 0.0992499 4 + 112 2.1633974 1 257 0.1438536 4 + 113 2.2684257 1 258 0.1829005 4 + 114 2.3313267 1 259 0.2042080 4 + 115 2.3883312 1 260 0.3466118 4 + 116 2.4781519 1 261 0.3680588 4 + 117 2.5616359 1 262 0.4192791 4 + 118 2.7676205 1 263 0.4922833 4 + 119 2.9408496 1 264 0.5113191 4 + 120 3.1005344 1 265 0.6081119 4 + 121 3.1309970 1 266 0.7262385 4 + 122 3.1790869 1 267 0.7936682 4 + 123 3.2605306 1 268 0.9561234 4 + 124 3.6146753 1 269 1.1135713 4 + 125 3.6700702 1 270 1.1265816 4 + 126 3.6951636 1 271 1.2022360 4 + 127 3.7227197 1 272 1.2536653 4 + 128 3.7773709 1 273 1.2803305 4 + 129 3.8617673 1 274 1.3523512 4 + 130 3.9083663 1 275 1.4910455 4 + 131 4.1524184 1 276 1.6446806 4 + 132 4.1937706 1 277 1.6772213 4 + 133 4.2860595 1 278 1.7283356 4 + 134 4.6604856 1 279 1.7644839 4 + 135 4.7556059 1 280 1.8460369 4 + 136 4.9271048 1 281 2.0449779 4 + 137 0.0301174 2 282 2.1895311 4 + 138 0.0798184 2 283 2.8076901 4 + 139 0.1085407 2 284 3.5937395 4 + 140 0.1221756 2 285 3.6210060 4 + 141 0.1277096 2 286 3.6670240 4 + 142 0.1354619 2 287 3.7309781 4 + 143 0.1434469 2 288 3.8077722 4 + 144 0.1509497 2 289 4.3091525 4 + 145 0.1794853 2 +------------------------------------------------------------------------ + -261.37729202732004 -31.954413342075270 -27.429369759460243 -20.695527078605746 -20.672143334421424 -20.672143122422099 -11.419097257838299 -11.404074649176662 -11.404070039008996 -4.1383179180118059 -2.7143920540962316 -1.5295905447496978 -1.5071416556072630 -1.5069323836805735 -0.87064805746452734 -0.81199213937285497 -0.81110843534124566 -0.73295566693405878 -0.66872274297532863 -0.64687321510448870 -0.62613146869593039 -0.61042722063856303 -0.35228334686126195 -27.429369759460812 -20.672143122421495 -11.404070039008799 -2.7143920540984992 -1.5069323836809057 -0.81199213937280723 -0.66872274297517620 -0.64687321510467533 -0.63541886358931265 -0.62613146869585434 -0.35228334686127960 -27.440106910799283 -20.695527782531773 -11.419099547581443 -2.7272427902026832 -1.5294938420920128 -0.83127897296295084 -0.67196002173179048 -0.67055740073411452 -0.62865274789711967 -0.60405574275614271 -0.48657916294022874 -0.67196002173176861 -0.62865274789699299 -0.48657916293972076 2.1592835958246646E-002 3.0117384118714442E-002 7.9818423006117065E-002 8.1728090449085800E-002 9.1022978669163923E-002 0.10854068442073860 0.12217558225172150 0.13546189825915633 0.13630075159775093 0.14344686587019695 0.17497457254030699 0.17948532700754266 0.22084790716885810 0.23275804412370127 0.24837489351655737 0.25354026828689941 0.29760329385699857 0.31587129495295591 0.33971720629362251 0.34517038031840042 0.35155733328445832 0.38435739987936524 0.41760200650996399 0.46110322354171907 0.48614191856547706 0.50026347405858240 0.51157750556990345 0.55694811455450599 0.58123552363296682 0.61130661134158160 0.62183349789359688 0.67654659676751427 0.69261682068347785 0.74081643278082099 0.77162438875912032 0.85250284260883968 0.86845058657805563 0.91644001846265910 0.94086384346795560 0.94872556355890147 1.0233826436330238 1.0794911760889625 1.0977801413617150 1.1575000239457103 1.1634764753902140 1.1852406594912879 1.2976478445239195 1.3557382519945849 1.3915572809874555 1.4185049486927126 1.4378462978207283 1.4649851042914965 1.5054312452138836 1.5514571185193526 1.5946901682592440 1.6346197994982627 1.6973422841104604 1.7006913087250157 1.7490412050490005 1.8778623289011687 1.8815623503463321 1.9662546774619305 2.0063120651938364 2.1633974080547995 2.2684257297227224 2.3313267220051066 2.3883311733929649 2.4781518615027913 2.5616359460152607 2.7676205284671345 2.9408496258196717 3.1005343530557790 3.1309969843490304 3.1790868697134536 3.2605306175280653 3.6146752566036948 3.6700701917169480 3.6951636161697299 3.7227196900803610 3.7773709019082791 3.8617673417517659 3.9083662687120806 4.1524184364341279 4.1937706486559065 4.2860595427056287 4.6604855741953450 4.7556059165154156 4.9271048287504140 3.0117384117156441E-002 7.9818423052776866E-002 0.10854068442551740 0.12217558225216694 0.12770960294454872 0.13546189825926397 0.14344686587918348 0.15094970596393098 0.17948532698809672 0.23275804410380005 0.25354026847907973 0.31587129495777910 0.33971720631939717 0.35594501938808998 0.38435739965775589 0.46110322362839895 0.50026347426227191 0.55694811450809256 0.58123552354768415 0.61130661117860818 0.67625002549232816 0.69261682088047483 0.77162438879619233 0.85250284223657358 0.94086384348579422 1.0233826435347662 1.0320655496007887 1.0794911751294072 1.1634764753981806 1.1852406592752998 1.1915901276429550 1.2976478445827380 1.3915572810268804 1.4378462978123374 1.4649851039553743 1.5514571184354116 1.5664443377421715 1.6346197993587912 1.7006913088123352 1.7490412047928183 1.8764259421009053 1.8815623502368066 1.9662546769335785 2.0063120651502797 2.3313267166914122 2.3883311731366690 2.5616359444633661 2.6428765510309953 2.7676205272325198 3.1309969844485237 3.6146752566025362 3.6700701916318264 3.6951636160532715 3.7773709018475641 3.8435409415059891 3.8617673417619605 4.1937706485554402 4.6667404045852612 4.7556059164229350 2.8827179460857624E-002 7.9734186097898910E-002 9.9249877696419991E-002 0.10032015635526639 0.12921575852357914 0.12940608199043291 0.14385356713375785 0.18290048227048630 0.20420797932654064 0.20693943246840474 0.27473649779544623 0.31791103631874457 0.34661181616250730 0.35376783178353061 0.36805883066808248 0.41927905374302754 0.50721907133887179 0.51131908883723698 0.59078707761569615 0.60811193449275491 0.67624812788132571 0.72623851164254460 0.78551725957493646 0.79366821993851988 0.88748068042819295 0.95612340729222078 1.1034271949049874 1.1135713485951408 1.1500320847336520 1.2022359589928473 1.2536652784175830 1.2803304920128742 1.3204652877651708 1.3523512255362211 1.3670746631039734 1.4348408804917814 1.4910454748291340 1.6772213170959882 1.7283356482029451 1.7383376940695709 1.7644839164649007 1.8460369063272055 1.9184820006147512 2.0449779134077386 2.1000371638871482 2.1895311087996938 2.3340967893244642 2.7543188179564178 2.8076901419539628 2.9558166367090037 3.2989730129226635 3.6210059834838857 3.6670240287449976 3.7309780763155556 3.7783166666367243 3.8077722296239207 4.1583892905227708 4.3091525462664482 4.9765071643803616 7.9734186097714377E-002 9.9249877695335956E-002 0.14385356713426800 0.18290048226301714 0.20420797932269824 0.34661181616527836 0.36805883067558265 0.41927905374298402 0.49228334245199923 0.51131908883434929 0.60811193449472467 0.72623851164091313 0.79366821994278269 0.95612340729708389 1.1135713486005310 1.1265816485819149 1.2022359589931466 1.2536652784204658 1.2803304920138470 1.3523512255389785 1.4910454748290092 1.6446805971591156 1.6772213170970456 1.7283356482020258 1.7644839164649773 1.8460369063278737 2.0449779134108987 2.1895311087970741 2.8076901419554132 3.5937395289519491 3.6210059834843773 3.6670240287448785 3.7309780763160738 3.8077722296246810 4.3091525462675673 + @CHECKOUT-I, Total execution time (CPU/WALL): 763.81/ 112.80 seconds. +--executable xvtran finished with status 0 in 112.87 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893302 + PPPH 85129450 + PPHH 16994813 + PHPH 8730198 + PHHH 3499617 + HHHH 182414 + + TOTAL 221429794 + @CHECKOUT-I, Total execution time (CPU/WALL): 28.02/ 25.28 seconds. +--executable xintprc finished with status 0 in 25.50 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.10/ 7.10 seconds. +--executable xfillfc finished with status 0 in 7.12 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00135 2.00116 2.00116 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98245 1.98225 1.98223 1.98223 1.98216 + 1.96279 1.96242 1.96236 1.96236 1.96190 1.95521 1.93869 1.93869 + 1.93854 1.93786 1.93786 1.93711 1.93711 1.93564 1.93142 1.93142 + 1.93098 1.93098 1.92798 1.91642 1.89786 1.89786 1.87651 1.87651 + 0.11932 0.11932 0.10715 0.10715 0.07963 0.07874 0.07554 0.07529 + 0.07529 0.06413 0.06413 0.02804 0.02658 0.02658 0.02616 0.02420 + 0.02276 0.02276 0.01990 0.01806 0.01806 0.01542 0.01302 0.01302 + 0.01252 0.01250 0.01226 0.01144 0.01144 0.01046 0.00951 0.00951 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00861 0.00861 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00763 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00621 + 0.00621 0.00589 0.00589 0.00535 0.00526 0.00526 0.00520 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00389 0.00389 0.00333 + 0.00333 0.00315 0.00306 0.00306 0.00297 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00232 0.00231 0.00231 0.00227 0.00213 0.00213 + 0.00204 0.00204 0.00199 0.00170 0.00155 0.00155 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00101 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00045 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00036 0.00036 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1178.64/ 143.37 seconds. +--executable xdens finished with status 0 in 143.66 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 57.58/ 44.62 seconds. +--executable xanti finished with status 0 in 44.77 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 966.22/ 31.86 seconds. +--executable xbcktrn finished with status 0 in 31.90 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000001 + C #2 y -2.9582356578 + C #2 z -0.0000000001 + C #3 x -2.6055132881 + C #3 z -1.5042937982 + C #4 z 1.5042937980 + O #5 y 3.5055977072 + O #5 z 0.0000000000 + O #6 x 3.0073632853 + O #6 z 1.7363020023 + O #7 z -1.7363020022 + + + FE#1 0.0000000000 0.0000000000 0.0000000001 + C #2 1 0.0000000000 -1.4791178289 -0.0000000000 + C #2 2 0.0000000000 1.4791178289 -0.0000000000 + C #3 1 -1.3027566441 0.0000000000 -0.7521468991 + C #3 2 1.3027566441 0.0000000000 -0.7521468991 + C #4 0.0000000000 0.0000000000 1.5042937980 + O #5 1 0.0000000000 1.7527988536 0.0000000000 + O #5 2 0.0000000000 -1.7527988536 0.0000000000 + O #6 1 1.5036816427 0.0000000000 0.8681510012 + O #6 2 -1.5036816427 0.0000000000 0.8681510012 + O #7 0.0000000000 0.0000000000 -1.7363020022 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000022 + C #2 y 2.1327408833 + C #2 z 0.0000000011 + C #3 x 0.9072065007 + C #3 z 0.5237759013 + C #4 z -0.5237758977 + O #5 y -122.4236158631 + O #5 z -0.0000000002 + O #6 x -105.3486353753 + O #6 z -60.8230629912 + O #7 z 60.8230629889 + + + FE#1 0.0000000000 0.0000000000 -0.0000000022 + C #2 1 0.0000000000 1.0663704416 0.0000000005 + C #2 2 0.0000000000 -1.0663704416 0.0000000005 + C #3 1 0.4536032503 0.0000000000 0.2618879507 + C #3 2 -0.4536032503 0.0000000000 0.2618879507 + C #4 0.0000000000 0.0000000000 -0.5237758977 + O #5 1 0.0000000000 -61.2118079315 -0.0000000001 + O #5 2 0.0000000000 61.2118079315 -0.0000000001 + O #6 1 -52.6743176876 0.0000000000 -30.4115314956 + O #6 2 52.6743176876 0.0000000000 -30.4115314956 + O #7 0.0000000000 0.0000000000 60.8230629889 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000003 + C #2 y -2.2614141082 + C #2 z -0.0000000001 + C #3 x -1.8990415766 + C #3 z -1.0964121650 + C #4 z 1.0964121647 + O #5 y 1.6183742204 + O #5 z 0.0000000000 + O #6 x 1.4237911701 + O #6 z 0.8220262153 + O #7 z -0.8220262151 + + + FE#1 0.0000000000 0.0000000000 0.0000000003 + C #2 1 0.0000000000 -1.1307070541 -0.0000000001 + C #2 2 0.0000000000 1.1307070541 -0.0000000001 + C #3 1 -0.9495207883 0.0000000000 -0.5482060825 + C #3 2 0.9495207883 0.0000000000 -0.5482060825 + C #4 0.0000000000 0.0000000000 1.0964121647 + O #5 1 0.0000000000 0.8091871102 0.0000000000 + O #5 2 0.0000000000 -0.8091871102 0.0000000000 + O #6 1 0.7118955851 0.0000000000 0.4110131076 + O #6 2 -0.7118955851 0.0000000000 0.4110131076 + O #7 0.0000000000 0.0000000000 -0.8220262151 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 2.54 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000017 + C #2 y -15.7368820387 + C #2 z -0.0000000009 + C #3 x -12.6853216651 + C #3 z -7.3238738625 + C #4 z 7.3238738594 + O #5 y 71.9931291056 + O #5 z 0.0000000001 + O #6 x 62.0954332598 + O #6 z 35.8508151066 + O #7 z -35.8508151046 + + + FE#1 0.0000000000 0.0000000000 0.0000000017 + C #2 1 0.0000000000 -7.8684410194 -0.0000000004 + C #2 2 0.0000000000 7.8684410194 -0.0000000004 + C #3 1 -6.3426608325 0.0000000000 -3.6619369312 + C #3 2 6.3426608325 0.0000000000 -3.6619369312 + C #4 0.0000000000 0.0000000000 7.3238738594 + O #5 1 0.0000000000 35.9965645528 0.0000000001 + O #5 2 0.0000000000 -35.9965645528 0.0000000001 + O #6 1 31.0477166299 0.0000000000 17.9254075533 + O #6 2 -31.0477166299 0.0000000000 17.9254075533 + O #7 0.0000000000 0.0000000000 -35.8508151046 + + + Evaluation of 2e integral derivatives required 4172.92 seconds. + + Molecular gradient + ------------------ + + FE#1 z 0.0000000000 + C #2 y 0.0000371812 + C #2 z 0.0000000000 + C #3 x -0.0000259066 + C #3 z -0.0000149572 + C #4 z 0.0000149572 + O #5 y -0.0000343423 + O #5 z 0.0000000000 + O #6 x -0.0000052184 + O #6 z -0.0000030129 + O #7 z 0.0000030129 + + + FE#1 0.0000000000 0.0000000000 0.0000000000 + C #2 1 0.0000000000 0.0000185906 0.0000000000 + C #2 2 0.0000000000 -0.0000185906 0.0000000000 + C #3 1 -0.0000129533 0.0000000000 -0.0000074786 + C #3 2 0.0000129533 0.0000000000 -0.0000074786 + C #4 0.0000000000 0.0000000000 0.0000149572 + O #5 1 0.0000000000 -0.0000171712 0.0000000000 + O #5 2 0.0000000000 0.0000171712 0.0000000000 + O #6 1 -0.0000026092 0.0000000000 -0.0000015064 + O #6 2 0.0000026092 0.0000000000 -0.0000015064 + O #7 0.0000000000 0.0000000000 0.0000030129 + + + Molecular gradient norm 0.610E-04 + + Total dipole moment + ------------------- + + au Debye + + z 0.00000000 0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4175.43/ 209.44 seconds. +--executable xvdint finished with status 0 in 209.72 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 10. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 0.000000000001497 + 0.000000000000000 0.000018590591963 0.000000000000117 + 0.000000000000000 -0.000018590591963 0.000000000000117 + -0.000012953280340 0.000000000000000 -0.000007478579945 + 0.000012953280340 0.000000000000000 -0.000007478579945 + 0.000000000000000 0.000000000000000 0.000014957160020 + 0.000000000000000 -0.000017171170452 0.000000000000051 + 0.000000000000000 0.000017171170452 0.000000000000051 + -0.000002609209695 0.000000000000000 -0.000001506428182 + 0.000002609209695 0.000000000000000 -0.000001506428182 + 0.000000000000000 0.000000000000000 0.000003012854019 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.441610045847507 -0.000018590591963 + [rFeCE] 3.445489155135138 0.000014957159879 + [a90 ] 1.570796326794897 0.000000000000143 + [rFeCE] 3.445489155135138 0.000014957159879 + [a120 ] 2.094395102393195 -0.000000000000583 + [dn90 ] -1.570796326794897 0.000000000000440 + [rFeCE] 3.445489155135138 0.000014957159879 + [a120 ] 2.094395102393195 -0.000000000000583 + [d90 ] 1.570796326794897 -0.000000000000208 + [rFeCA] 3.441610045847507 -0.000018590591963 + [a90 ] 1.570796326794897 0.000000000000143 + [dn90 ] -1.570796326794897 0.000000000000440 + [rFeOA] 5.628119906124937 0.000017171170452 + [a90 ] 1.570796326794897 0.000000000000143 + [d90 ] 1.570796326794897 -0.000000000000208 + [rFeOA] 5.628119906124937 0.000017171170452 + [a90 ] 1.570796326794897 0.000000000000143 + [dn90 ] -1.570796326794897 0.000000000000440 + [rFeOE] 5.637448823338135 0.000003012855320 + [a90 ] 1.570796326794897 0.000000000000143 + [d0 ] 0.000000000000000 -0.000000000000000 + [rFeOE] 5.637448823338135 0.000003012855320 + [a90 ] 1.570796326794897 0.000000000000143 + [d0 ] -0.000000000000000 -0.000000000000000 + [rFeOE] 5.637448823338135 0.000003012855320 + [a90 ] 1.570796326794897 0.000000000000143 + [d0 ] 0.000000000000000 -0.000000000000000 + 9 -1 0 **** + Hessian from cycle 9 read. + BFGS update using last two gradients and previous step. + Optimization cycle 10. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.301285 -0.018345 -1.178551 -0.061193 + rFeCE -0.018345 1.321633 0.066065 -1.074931 + rFeOA -1.178551 0.066065 1.289451 0.039612 + rFeOE -0.061193 -1.074931 0.039612 1.096347 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.561152 0.428330 0.001528 0.708265 + rFeCE -0.394151 0.540216 -0.743402 -0.012815 + rFeOA 0.595916 0.384478 -0.024416 -0.704603 + rFeOE -0.417897 0.613903 0.668397 -0.041610 + The eigenvalues of the Hessian matrix: + 0.10818 0.13255 2.29032 2.47767 + Gradients along Hessian eigenvectors: + -0.00001 0.00002 -0.00002 -0.00004 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00010. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000185906 0.0000100170 1.8212215961 1.8212316131 + rFeCE 0.0000149572 -0.0000348110 1.8232743323 1.8232395213 + rFeOA 0.0000171712 0.0000056209 2.9782727799 2.9782784008 + rFeOE 0.0000030129 -0.0000352946 2.9832094303 2.9831741357 +-------------------------------------------------------------------------- + Minimum force: 0.000003013 / RMS force: 0.000014775 + Updating structure... + Rotational constants (in cm-1): + 0.0264761143 0.0264761143 0.0308350795 + Rotational constants (in MHz): + 793.7340507709 793.7340507709 924.4125573287 + + + ---------------------------------------------------------------- + Coordinates used in calculation (QCOMP) + ---------------------------------------------------------------- + Z-matrix Atomic Coordinates (in bohr) + Symbol Number X Y Z + ---------------------------------------------------------------- + FE 26 0.00000000 0.00000000 0.00000000 + C 6 0.00000000 -3.44162898 -0.00000000 + C 6 -2.98382417 0.00000000 -1.72271169 + C 6 0.00000000 -0.00000000 3.44542337 + C 6 2.98382417 0.00000000 -1.72271169 + C 6 -0.00000000 3.44162898 0.00000000 + O 8 0.00000000 -5.62813053 -0.00000000 + O 8 -0.00000000 5.62813053 0.00000000 + O 8 -4.88211613 -0.00000000 -2.81869106 + O 8 0.00000000 -0.00000000 5.63738213 + O 8 4.88211613 -0.00000000 -2.81869106 + ---------------------------------------------------------------- + + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82123 0.00000 + C [ 3] 1.82324 2.57703 0.00000 + C [ 4] 1.82324 2.57703 3.15794 0.00000 + C [ 5] 1.82324 2.57703 3.15794 3.15794 0.00000 + C [ 6] 1.82123 3.64246 2.57703 2.57703 2.57703 + O [ 7] 2.97828 1.15705 3.49204 3.49204 3.49204 + O [ 8] 2.97828 4.79951 3.49204 3.49204 3.49204 + O [ 9] 2.98317 3.49517 1.15993 4.20269 4.20269 + O [10] 2.98317 3.49517 4.20269 1.15993 4.20269 + O [11] 2.98317 3.49517 4.20269 4.20269 1.15993 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.79951 0.00000 + O [ 8] 1.15705 5.95656 0.00000 + O [ 9] 3.49517 4.21538 4.21538 0.00000 + O [10] 3.49517 4.21538 4.21538 5.16701 0.00000 + O [11] 3.49517 4.21538 4.21538 5.16701 5.16701 + + O + [11] + O [11] 0.00000 + rotcon2 + Rotational constants (in cm-1): + 0.0264761143 0.0308350795 0.0264761143 + Rotational constants (in MHz): + 793.7340507709 924.4125573287 793.7340507709 + ECPDATA file not present. Using default ECPDATA. + There are 19 frozen-core orbitals. + There are 289 basis functions. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 0.05 seconds. +--executable xjoda finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/opt/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) *** +Optimization on FeCO5 + 7 2 X Y 0.10E-08 0 0 + 9999.00 3.00 + 26.00000000 1 4 1 1 1 1 +FE#1 0.000000000000000 0.000000000000000 0.000000000000000 + 21 7 + 4316265.0000000000 8.0488029999999998E-006 -4.1559539999999997E-006 + 646342.40000000002 6.2583059999999998E-005 -3.2314010000000003E-005 + 147089.70000000001 3.2902389999999999E-004 -1.6995250000000000E-004 + 41661.519999999997 1.3873550000000001E-003 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17.699999999999999 4.3018000000000001E-002 0.0000000000000000 + 3.8540000000000001 0.22891300000000001 0.0000000000000000 + 1.0460000000000000 0.50872799999999996 0.0000000000000000 + 0.27529999999999999 0.46053100000000002 1.0000000000000000 + 6.8559999999999996E-002 0.0000000000000000 0.0000000000000000 + 2 2 + 1.1850000000000001 1.0000000000000000 0.0000000000000000 + 0.33200000000000002 0.0000000000000000 1.0000000000000000 +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 : 796.0229567084 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.57/ 0.13 SECONDS. + @TWOEL-I, 24250597 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 83731307 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 43041336 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 58855384 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 209878624. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1309.39/ 62.19 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1310.39/ 62.36 seconds. +--executable xvmol finished with status 0 in 62.38 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.34/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 500 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(- 8) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 -1826.011459836590802 0.0000000000D+00 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 1 -1826.011488159844703 0.1299371540D-03 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 2 -1826.011490992303152 0.7171462680D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 3 -1826.011491275476601 0.5150327928D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 4 -1826.011491303996991 0.4247930714D-04 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 5 -1826.011491306804146 0.8516205451D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 6 -1826.011491307112465 0.9448224326D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + applying damping factor of 0.90000000000000002 + 7 -1826.011491307168853 0.3468408432D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 8 -1826.011491307171127 0.1439451500D-05 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 9 -1826.011491307162942 0.8371309819D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 10 -1826.011491307159304 0.2524139857D-06 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 11 -1826.011491307142933 0.9078919749D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + 12 -1826.011491307122924 0.6635011163D-07 + current occupation vector + 23 11 11 3 + 23 11 11 3 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999801 + E(SCF)= -1826.011491307163851 0.9127449907D-08 + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3772969541 -7112.4378394723 A1' A1 (1) + 2 2 -31.9544203192 -869.5239826308 A1' A1 (1) + 3 182 -27.4401127001 -746.6834272221 A2'' B2 (3) + 4 112 -27.4293769402 -746.3912923417 E' B1 (2) + 5 3 -27.4293769402 -746.3912923417 E' A1 (1) + 6 183 -20.6955310845 -563.1540310059 E B2 (3) + 7 4 -20.6955303806 -563.1540118528 E A1 (1) + 8 5 -20.6721400448 -562.5175284577 A1 (1) + 9 113 -20.6721398330 -562.5175226933 B1 (2) + 10 6 -20.6721398330 -562.5175226933 A1 (1) + 11 184 -11.4191019818 -310.7295621093 E B2 (3) + 12 7 -11.4190996920 -310.7294998023 E A1 (1) + 13 8 -11.4040718468 -310.3205713431 A1 (1) + 14 114 -11.4040672364 -310.3204458902 B1 (2) + 15 9 -11.4040672364 -310.3204458902 A1 (1) + 16 10 -4.1383253787 -112.6095585137 A1' A1 (1) + 17 185 -2.7272483531 -74.2122005640 A2'' B2 (3) + 18 11 -2.7144003958 -73.8625898712 E' A1 (1) + 19 115 -2.7144003958 -73.8625898711 E' B1 (2) + 20 12 -1.5295965335 -41.6224377203 A1' A1 (1) + 21 186 -1.5294998412 -41.6198065888 A2'' B2 (3) + 22 13 -1.5071395817 -41.0113529937 A1' A1 (1) + 23 14 -1.5069302668 -41.0056572480 E' A1 (1) + 24 116 -1.5069302668 -41.0056572480 E' B1 (2) + 25 15 -0.8706511528 -23.6916223254 A1' A1 (1) + 26 187 -0.8312819920 -22.6203329971 A2'' B2 (3) + 27 117 -0.8119907503 -22.0953916234 E' B1 (2) + 28 16 -0.8119907503 -22.0953916234 E' A1 (1) + 29 17 -0.8111093690 -22.0714080182 A1' A1 (1) + 30 18 -0.7329574563 -19.9447863590 A1' A1 (1) + 31 252 -0.6719639674 -18.2850691488 E'' A2 (4) + 32 188 -0.6719639674 -18.2850691488 E'' B2 (3) + 33 189 -0.6705608654 -18.2468888008 A2'' B2 (3) + 34 118 -0.6687262284 -18.1969657899 E' B1 (2) + 35 19 -0.6687262284 -18.1969657899 E' A1 (1) + 36 20 -0.6468742024 -17.6023419324 E' A1 (1) + 37 119 -0.6468742024 -17.6023419324 E' B1 (2) + 38 120 -0.6354173841 -17.2905860566 A2' B1 (2) + 39 253 -0.6286527365 -17.1065106384 E'' A2 (4) + 40 190 -0.6286527365 -17.1065106384 E'' B2 (3) + 41 21 -0.6261343041 -17.0379806075 E' A1 (1) + 42 121 -0.6261343041 -17.0379806075 E' B1 (2) + 43 22 -0.6104307079 -16.6106640325 A1' A1 (1) + 44 191 -0.6040541274 -16.4371484537 A2'' B2 (3) + 45 254 -0.4865853999 -13.2406618740 E'' A2 (4) + 46 192 -0.4865853999 -13.2406618740 E'' B2 (3) + 47 23 -0.3522867865 -9.5862108136 E' A1 (1) + 48 122 -0.3522867865 -9.5862108136 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215928598 0.5875715872 A1' A1 (1) + 50 193 0.0288269730 0.7844218145 A2'' B2 (3) + 51 123 0.0301173973 0.8195360453 E' B1 (2) + 52 25 0.0301173973 0.8195360454 E' A1 (1) + 53 255 0.0797338831 2.1696692633 E'' A2 (4) + 54 194 0.0797338831 2.1696692633 E'' B2 (3) + 55 26 0.0798189359 2.1719836676 E' A1 (1) + 56 124 0.0798189360 2.1719836714 E' B1 (2) + 57 27 0.0817280047 2.2239320710 A1' A1 (1) + 58 28 0.0910228836 2.4768585851 A1' A1 (1) + 59 256 0.0992498903 2.7007268185 E'' A2 (4) + 60 195 0.0992498903 2.7007268186 E'' B2 (3) + 61 196 0.1003209774 2.7298725786 A2'' B2 (3) + 62 29 0.1085416845 2.9535693906 E' A1 (1) + 63 125 0.1085416845 2.9535693908 E' B1 (2) + 64 126 0.1221761892 3.3245831272 E' B1 (2) + 65 30 0.1221761892 3.3245831272 E' A1 (1) + 66 127 0.1277115720 3.4752085514 A2' B1 (2) + 67 197 0.1292155432 3.5161336861 A2'' B2 (3) + 68 198 0.1294060308 3.5213171181 A2'' B2 (3) + 69 31 0.1354649129 3.6861876808 E' A1 (1) + 70 128 0.1354649130 3.6861876844 E' B1 (2) + 71 32 0.1363016709 3.7089570261 A1' A1 (1) + 72 33 0.1434473312 3.9034003264 E' A1 (1) + 73 129 0.1434473312 3.9034003266 E' B1 (2) + 74 199 0.1438539243 3.9144642887 E'' B2 (3) + 75 257 0.1438539243 3.9144642887 E'' A2 (4) + 76 130 0.1509496651 4.1075492115 A2' B1 (2) + 77 34 0.1749735641 4.7612727370 A1' A1 (1) + 78 35 0.1794857480 4.8840555033 E' A1 (1) + 79 131 0.1794857480 4.8840555050 E' B1 (2) + 80 258 0.1829005106 4.9769759175 E'' A2 (4) + 81 200 0.1829005106 4.9769759175 E'' B2 (3) + 82 259 0.2042087216 5.5568018179 E'' A2 (4) + 83 201 0.2042087216 5.5568018179 E'' B2 (3) + 84 202 0.2069402845 5.6311314222 A2'' B2 (3) + 85 36 0.2208466553 6.0095430101 A1' A1 (1) + 86 37 0.2327581612 6.3336715632 E' A1 (1) + 87 132 0.2327581616 6.3336715758 E' B1 (2) + 88 38 0.2483755243 6.7586416177 A1' A1 (1) + 89 39 0.2535423216 6.8992373203 E' A1 (1) + 90 133 0.2535423219 6.8992373287 E' B1 (2) + 91 203 0.2747344628 7.4759047999 A2'' B2 (3) + 92 40 0.2976043631 8.0982264246 A1' A1 (1) + 93 134 0.3158703922 8.5952703461 E' B1 (2) + 94 41 0.3158703923 8.5952703487 E' A1 (1) + 95 204 0.3179103864 8.6507814110 A2'' B2 (3) + 96 42 0.3397158628 9.2441385886 E' A1 (1) + 97 135 0.3397158628 9.2441385895 E' B1 (2) + 98 43 0.3451714256 9.3925920009 A1' A1 (1) + 99 205 0.3466142553 9.4318533928 E'' B2 (3) + 100 260 0.3466142553 9.4318533930 E'' A2 (4) + 101 44 0.3515573610 9.5663621363 A1' A1 (1) + 102 206 0.3537678077 9.6265114501 A2'' B2 (3) + 103 136 0.3559457378 9.6857759422 A2' B1 (2) + 104 207 0.3680584913 10.0153807215 E'' B2 (3) + 105 261 0.3680584914 10.0153807219 E'' A2 (4) + 106 45 0.3843602298 10.4589735762 E' A1 (1) + 107 137 0.3843602298 10.4589735773 E' B1 (2) + 108 46 0.4176014472 11.3635130877 A1' A1 (1) + 109 208 0.4192772113 11.4091129472 E'' B2 (3) + 110 262 0.4192772113 11.4091129477 E'' A2 (4) + 111 138 0.4611054020 12.5473158827 E' B1 (2) + 112 47 0.4611054021 12.5473158844 E' A1 (1) + 113 48 0.4861411655 13.2285736410 A1' A1 (1) + 114 263 0.4922875890 13.3958263277 A1'' A2 (4) + 115 49 0.5002679232 13.6129822618 E' A1 (1) + 116 139 0.5002679240 13.6129822837 E' B1 (2) + 117 209 0.5072198070 13.8021526373 A2'' B2 (3) + 118 210 0.5113169852 13.9136425221 E'' B2 (3) + 119 264 0.5113169852 13.9136425224 E'' A2 (4) + 120 50 0.5115822230 13.9208600115 A1' A1 (1) + 121 51 0.5569475602 15.1553135930 E' A1 (1) + 122 140 0.5569475602 15.1553135942 E' B1 (2) + 123 141 0.5812369271 15.8162608692 E' B1 (2) + 124 52 0.5812369271 15.8162608698 E' A1 (1) + 125 211 0.5907853761 16.0760873751 A2'' B2 (3) + 126 212 0.6081135974 16.5476122505 E'' B2 (3) + 127 265 0.6081135974 16.5476122505 E'' A2 (4) + 128 53 0.6113105781 16.6346065173 E' A1 (1) + 129 142 0.6113105782 16.6346065200 E' B1 (2) + 130 54 0.6218364798 16.9210308630 A1' A1 (1) + 131 143 0.6762493913 18.4016814594 E B1 (2) + 132 213 0.6762525140 18.4017664347 E B2 (3) + 133 55 0.6765522564 18.4099228383 A1' A1 (1) + 134 56 0.6926224575 18.8472152413 E' A1 (1) + 135 144 0.6926224577 18.8472152491 E' B1 (2) + 136 214 0.7262387770 19.7619618002 E'' B2 (3) + 137 266 0.7262387770 19.7619618004 E'' A2 (4) + 138 57 0.7408165012 20.1586418420 A1' A1 (1) + 139 58 0.7716242637 20.9969636816 E' A1 (1) + 140 145 0.7716242638 20.9969636817 E' B1 (2) + 141 215 0.7855186281 21.3750485568 A2'' B2 (3) + 142 216 0.7936740679 21.5969693565 E'' B2 (3) + 143 267 0.7936740679 21.5969693566 E'' A2 (4) + 144 59 0.8525087194 23.1979416167 E' A1 (1) + 145 146 0.8525087197 23.1979416224 E' B1 (2) + 146 60 0.8684544590 23.6318472504 A1' A1 (1) + 147 217 0.8874830775 24.1496422816 A2'' B2 (3) + 148 61 0.9164431662 24.9376863586 A1' A1 (1) + 149 147 0.9408689221 25.6023449676 E' B1 (2) + 150 62 0.9408689221 25.6023449677 E' A1 (1) + 151 63 0.9487271534 25.8161783144 A1' A1 (1) + 152 218 0.9561278401 26.0175612373 E'' B2 (3) + 153 268 0.9561278401 26.0175612377 E'' A2 (4) + 154 64 1.0233885621 27.8478185304 E' A1 (1) + 155 148 1.0233885624 27.8478185373 E' B1 (2) + 156 149 1.0320882515 28.0845491154 A2' B1 (2) + 157 65 1.0794947447 29.3745453776 E' A1 (1) + 158 150 1.0794947454 29.3745453961 E' B1 (2) + 159 66 1.0977865032 29.8722894299 A1' A1 (1) + 160 219 1.1034285217 30.0258165577 A2'' B2 (3) + 161 220 1.1135670101 30.3016988535 E'' B2 (3) + 162 269 1.1135670101 30.3016988541 E'' A2 (4) + 163 270 1.1265886721 30.6560362913 A1'' A2 (4) + 164 221 1.1500305224 31.2939214659 A2'' B2 (3) + 165 67 1.1575063374 31.4973487348 A1' A1 (1) + 166 68 1.1634772027 31.6598242404 E' A1 (1) + 167 151 1.1634772027 31.6598242407 E' B1 (2) + 168 152 1.1852454334 32.2521679119 E' B1 (2) + 169 69 1.1852454334 32.2521679120 E' A1 (1) + 170 153 1.1915881190 32.4247611616 A2' B1 (2) + 171 222 1.2022356113 32.7144941568 E'' B2 (3) + 172 271 1.2022356113 32.7144941569 E'' A2 (4) + 173 223 1.2536658445 34.1139819514 E'' B2 (3) + 174 272 1.2536658445 34.1139819515 E'' A2 (4) + 175 224 1.2803383633 34.8397780858 E'' B2 (3) + 176 273 1.2803383633 34.8397780859 E'' A2 (4) + 177 70 1.2976554374 35.3109996293 E' A1 (1) + 178 154 1.2976554375 35.3109996300 E' B1 (2) + 179 225 1.3204711207 35.9318459352 A2'' B2 (3) + 180 226 1.3523530389 36.7993970345 E'' B2 (3) + 181 274 1.3523530389 36.7993970345 E'' A2 (4) + 182 71 1.3557385991 36.8915228092 A1' A1 (1) + 183 227 1.3670838773 37.2002435245 A2'' B2 (3) + 184 72 1.3915634629 37.8663669148 E' A1 (1) + 185 155 1.3915634632 37.8663669232 E' B1 (2) + 186 73 1.4185060092 38.5995108721 A1' A1 (1) + 187 228 1.4348470431 39.0441730101 A2'' B2 (3) + 188 74 1.4378442033 39.1257298850 E' A1 (1) + 189 156 1.4378442034 39.1257298880 E' B1 (2) + 190 75 1.4649960462 39.8645690926 E' A1 (1) + 191 157 1.4649960464 39.8645690990 E' B1 (2) + 192 229 1.4910373508 40.5731890157 E'' B2 (3) + 193 275 1.4910373508 40.5731890159 E'' A2 (4) + 194 76 1.5054416452 40.9651497928 A1' A1 (1) + 195 77 1.5514580814 42.2173206819 E' A1 (1) + 196 158 1.5514580815 42.2173206845 E' B1 (2) + 197 159 1.5664591933 42.6255216898 A2' B1 (2) + 198 78 1.5946904668 43.3937336977 A1' A1 (1) + 199 79 1.6346212057 44.4803043418 E' A1 (1) + 200 160 1.6346212060 44.4803043495 E' B1 (2) + 201 276 1.6446799240 44.7540159829 A1'' A2 (4) + 202 230 1.6772292468 45.6397280846 E'' B2 (3) + 203 277 1.6772292468 45.6397280846 E'' A2 (4) + 204 80 1.6973463234 46.1871415674 A1' A1 (1) + 205 81 1.7006851934 46.2779968396 E' A1 (1) + 206 161 1.7006851934 46.2779968411 E' B1 (2) + 207 231 1.7283380237 47.0304686089 E'' B2 (3) + 208 278 1.7283380237 47.0304686090 E'' A2 (4) + 209 232 1.7383379047 47.3025792044 A2'' B2 (3) + 210 82 1.7490535195 47.5941659055 E' A1 (1) + 211 162 1.7490535198 47.5941659131 E' B1 (2) + 212 233 1.7644910757 48.0142431672 E'' B2 (3) + 213 279 1.7644910757 48.0142431672 E'' A2 (4) + 214 280 1.8460384231 50.2332593016 E'' A2 (4) + 215 234 1.8460384231 50.2332593016 E'' B2 (3) + 216 163 1.8764310923 51.0602858751 A2' B1 (2) + 217 83 1.8778752997 51.0995847566 A1' A1 (1) + 218 164 1.8815815216 51.2004361833 E' B1 (2) + 219 84 1.8815815217 51.2004361841 E' A1 (1) + 220 235 1.9184820702 52.2045511572 A2'' B2 (3) + 221 85 1.9662636207 53.5047532485 E' A1 (1) + 222 165 1.9662636213 53.5047532637 E' B1 (2) + 223 86 2.0063301076 54.5950177844 E' A1 (1) + 224 166 2.0063301077 54.5950177863 E' B1 (2) + 225 236 2.0449839859 55.6468432861 E'' B2 (3) + 226 281 2.0449839859 55.6468432861 E'' A2 (4) + 227 237 2.1000412746 57.1450282789 A2'' B2 (3) + 228 87 2.1634051115 58.8692459398 A1' A1 (1) + 229 282 2.1895303588 59.5801500598 E'' A2 (4) + 230 238 2.1895303588 59.5801500598 E'' B2 (3) + 231 88 2.2684732130 61.7282943319 A1' A1 (1) + 232 89 2.3313434467 63.4390803643 E' A1 (1) + 233 167 2.3313434500 63.4390804539 E' B1 (2) + 234 239 2.3341019785 63.5141438313 A2'' B2 (3) + 235 90 2.3883574523 64.9905103305 E' A1 (1) + 236 168 2.3883574525 64.9905103354 E' B1 (2) + 237 91 2.4781599831 67.4341614265 A1' A1 (1) + 238 92 2.5616356708 69.7056503695 E' A1 (1) + 239 169 2.5616356718 69.7056503955 E' B1 (2) + 240 170 2.6429091004 71.9172128210 A2' B1 (2) + 241 240 2.7543086190 74.9485478343 A2'' B2 (3) + 242 93 2.7676701770 75.3121343120 E' A1 (1) + 243 171 2.7676701783 75.3121343457 E' B1 (2) + 244 283 2.8077116387 76.4017178785 E'' A2 (4) + 245 241 2.8077116387 76.4017178785 E'' B2 (3) + 246 94 2.9408730090 80.0252229780 A1' A1 (1) + 247 242 2.9558104767 80.4316921387 A2'' B2 (3) + 248 95 3.1005662690 84.3706975036 A1' A1 (1) + 249 96 3.1310126019 85.1991843396 E' A1 (1) + 250 172 3.1310126021 85.1991843465 E' B1 (2) + 251 97 3.1791096622 86.5079718886 A1' A1 (1) + 252 98 3.2605489610 88.7240478712 A1' A1 (1) + 253 243 3.2989796233 89.7697993592 A2'' B2 (3) + 254 284 3.5937449622 97.7907720094 A1'' A2 (4) + 255 173 3.6146759953 98.3603343749 E' B1 (2) + 256 99 3.6146759953 98.3603343749 E' A1 (1) + 257 244 3.6210067562 98.5326031364 E'' B2 (3) + 258 285 3.6210067562 98.5326031364 E'' A2 (4) + 259 245 3.6670269213 99.7848754924 E'' B2 (3) + 260 286 3.6670269213 99.7848754924 E'' A2 (4) + 261 100 3.6700845022 99.8680765006 E' A1 (1) + 262 174 3.6700845022 99.8680765010 E' B1 (2) + 263 101 3.6951752056 100.5508292488 E' A1 (1) + 264 175 3.6951752056 100.5508292504 E' B1 (2) + 265 102 3.7227273565 101.3005613926 A1' A1 (1) + 266 246 3.7309757851 101.5250125435 E'' B2 (3) + 267 287 3.7309757851 101.5250125435 E'' A2 (4) + 268 103 3.7773816666 102.7877807790 E' A1 (1) + 269 176 3.7773816667 102.7877807794 E' B1 (2) + 270 247 3.7783231110 102.8133987828 A2'' B2 (3) + 271 248 3.8077840794 103.6150724897 E'' B2 (3) + 272 288 3.8077840794 103.6150724897 E'' A2 (4) + 273 177 3.8435645113 104.5887075399 A2' B1 (2) + 274 104 3.8617756491 105.0842577921 E' A1 (1) + 275 178 3.8617756491 105.0842577924 E' B1 (2) + 276 105 3.9083666038 106.3520621228 A1' A1 (1) + 277 106 4.1524244588 112.9932139881 A1' A1 (1) + 278 249 4.1583914012 113.1555827442 A2'' B2 (3) + 279 107 4.1937814246 114.1185942415 E' A1 (1) + 280 179 4.1937814249 114.1185942492 E' B1 (2) + 281 108 4.2860495445 116.6293374257 A1' A1 (1) + 282 250 4.3091439712 117.2577687256 E'' B2 (3) + 283 289 4.3091439712 117.2577687257 E'' A2 (4) + 284 109 4.6605008744 126.8186761285 A1' A1 (1) + 285 180 4.6667265130 126.9880843694 A2' B1 (2) + 286 110 4.7556348295 129.4074026550 E' A1 (1) + 287 181 4.7556348295 129.4074026554 E' B1 (2) + 288 111 4.9272041560 134.0760413796 A1' A1 (1) + 289 251 4.9764798922 135.4169023291 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 59.30/ 15.91 seconds. +--executable xvscf finished with status 0 in 15.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + The following 19 MOs will be dropped: + 1 2 3 4 5 6 7 8 9 10 11 24 25 26 27 35 36 37 38 + There are 270 active molecular orbitals. + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250597 AO integrals were read. + 17919378 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041336 AO integrals were read. + 34238243 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731307 AO integrals were read. + 66569988 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855384 AO integrals were read. + 49657823 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5295965 1 136 0.5812369 2 + 2 -1.5071396 1 137 0.6113106 2 + 3 -1.5069303 1 138 0.6762494 2 + 4 -0.8706512 1 139 0.6926225 2 + 5 -0.8119908 1 140 0.7716243 2 + 6 -0.8111094 1 141 0.8525087 2 + 7 -0.7329575 1 142 0.9408689 2 + 8 -0.6687262 1 143 1.0233886 2 + 9 -0.6468742 1 144 1.0320883 2 + 10 -0.6261343 1 145 1.0794947 2 + 11 -0.6104307 1 146 1.1634772 2 + 12 -0.3522868 1 147 1.1852454 2 + 13 -1.5069303 2 148 1.1915881 2 + 14 -0.8119908 2 149 1.2976554 2 + 15 -0.6687262 2 150 1.3915635 2 + 16 -0.6468742 2 151 1.4378442 2 + 17 -0.6354174 2 152 1.4649960 2 + 18 -0.6261343 2 153 1.5514581 2 + 19 -0.3522868 2 154 1.5664592 2 + 20 -1.5294998 3 155 1.6346212 2 + 21 -0.8312820 3 156 1.7006852 2 + 22 -0.6719640 3 157 1.7490535 2 + 23 -0.6705609 3 158 1.8764311 2 + 24 -0.6286527 3 159 1.8815815 2 + 25 -0.6040541 3 160 1.9662636 2 + 26 -0.4865854 3 161 2.0063301 2 + 27 -0.6719640 4 162 2.3313434 2 + 28 -0.6286527 4 163 2.3883575 2 + 29 -0.4865854 4 164 2.5616357 2 + 30 0.0215929 1 165 2.6429091 2 + 31 0.0301174 1 166 2.7676702 2 + 32 0.0798189 1 167 3.1310126 2 + 33 0.0817280 1 168 3.6146760 2 + 34 0.0910229 1 169 3.6700845 2 + 35 0.1085417 1 170 3.6951752 2 + 36 0.1221762 1 171 3.7773817 2 + 37 0.1354649 1 172 3.8435645 2 + 38 0.1363017 1 173 3.8617756 2 + 39 0.1434473 1 174 4.1937814 2 + 40 0.1749736 1 175 4.6667265 2 + 41 0.1794857 1 176 4.7556348 2 + 42 0.2208467 1 177 0.0288270 3 + 43 0.2327582 1 178 0.0797339 3 + 44 0.2483755 1 179 0.0992499 3 + 45 0.2535423 1 180 0.1003210 3 + 46 0.2976044 1 181 0.1292155 3 + 47 0.3158704 1 182 0.1294060 3 + 48 0.3397159 1 183 0.1438539 3 + 49 0.3451714 1 184 0.1829005 3 + 50 0.3515574 1 185 0.2042087 3 + 51 0.3843602 1 186 0.2069403 3 + 52 0.4176014 1 187 0.2747345 3 + 53 0.4611054 1 188 0.3179104 3 + 54 0.4861412 1 189 0.3466143 3 + 55 0.5002679 1 190 0.3537678 3 + 56 0.5115822 1 191 0.3680585 3 + 57 0.5569476 1 192 0.4192772 3 + 58 0.5812369 1 193 0.5072198 3 + 59 0.6113106 1 194 0.5113170 3 + 60 0.6218365 1 195 0.5907854 3 + 61 0.6765523 1 196 0.6081136 3 + 62 0.6926225 1 197 0.6762525 3 + 63 0.7408165 1 198 0.7262388 3 + 64 0.7716243 1 199 0.7855186 3 + 65 0.8525087 1 200 0.7936741 3 + 66 0.8684545 1 201 0.8874831 3 + 67 0.9164432 1 202 0.9561278 3 + 68 0.9408689 1 203 1.1034285 3 + 69 0.9487272 1 204 1.1135670 3 + 70 1.0233886 1 205 1.1500305 3 + 71 1.0794947 1 206 1.2022356 3 + 72 1.0977865 1 207 1.2536658 3 + 73 1.1575063 1 208 1.2803384 3 + 74 1.1634772 1 209 1.3204711 3 + 75 1.1852454 1 210 1.3523530 3 + 76 1.2976554 1 211 1.3670839 3 + 77 1.3557386 1 212 1.4348470 3 + 78 1.3915635 1 213 1.4910374 3 + 79 1.4185060 1 214 1.6772292 3 + 80 1.4378442 1 215 1.7283380 3 + 81 1.4649960 1 216 1.7383379 3 + 82 1.5054416 1 217 1.7644911 3 + 83 1.5514581 1 218 1.8460384 3 + 84 1.5946905 1 219 1.9184821 3 + 85 1.6346212 1 220 2.0449840 3 + 86 1.6973463 1 221 2.1000413 3 + 87 1.7006852 1 222 2.1895304 3 + 88 1.7490535 1 223 2.3341020 3 + 89 1.8778753 1 224 2.7543086 3 + 90 1.8815815 1 225 2.8077116 3 + 91 1.9662636 1 226 2.9558105 3 + 92 2.0063301 1 227 3.2989796 3 + 93 2.1634051 1 228 3.6210068 3 + 94 2.2684732 1 229 3.6670269 3 + 95 2.3313434 1 230 3.7309758 3 + 96 2.3883575 1 231 3.7783231 3 + 97 2.4781600 1 232 3.8077841 3 + 98 2.5616357 1 233 4.1583914 3 + 99 2.7676702 1 234 4.3091440 3 + 100 2.9408730 1 235 4.9764799 3 + 101 3.1005663 1 236 0.0797339 4 + 102 3.1310126 1 237 0.0992499 4 + 103 3.1791097 1 238 0.1438539 4 + 104 3.2605490 1 239 0.1829005 4 + 105 3.6146760 1 240 0.2042087 4 + 106 3.6700845 1 241 0.3466143 4 + 107 3.6951752 1 242 0.3680585 4 + 108 3.7227274 1 243 0.4192772 4 + 109 3.7773817 1 244 0.4922876 4 + 110 3.8617756 1 245 0.5113170 4 + 111 3.9083666 1 246 0.6081136 4 + 112 4.1524245 1 247 0.7262388 4 + 113 4.1937814 1 248 0.7936741 4 + 114 4.2860495 1 249 0.9561278 4 + 115 4.6605009 1 250 1.1135670 4 + 116 4.7556348 1 251 1.1265887 4 + 117 4.9272042 1 252 1.2022356 4 + 118 0.0301174 2 253 1.2536658 4 + 119 0.0798189 2 254 1.2803384 4 + 120 0.1085417 2 255 1.3523530 4 + 121 0.1221762 2 256 1.4910374 4 + 122 0.1277116 2 257 1.6446799 4 + 123 0.1354649 2 258 1.6772292 4 + 124 0.1434473 2 259 1.7283380 4 + 125 0.1509497 2 260 1.7644911 4 + 126 0.1794857 2 261 1.8460384 4 + 127 0.2327582 2 262 2.0449840 4 + 128 0.2535423 2 263 2.1895304 4 + 129 0.3158704 2 264 2.8077116 4 + 130 0.3397159 2 265 3.5937450 4 + 131 0.3559457 2 266 3.6210068 4 + 132 0.3843602 2 267 3.6670269 4 + 133 0.4611054 2 268 3.7309758 4 + 134 0.5002679 2 269 3.8077841 4 + 135 0.5569476 2 270 4.3091440 4 +------------------------------------------------------------------------ + -1.5295965334960220 -1.5071395816544007 -1.5069302668388314 -0.87065115276048310 -0.81199075028978274 -0.81110936896405661 -0.73295745628854969 -0.66872622837312745 -0.64687420237461413 -0.62613430405352499 -0.61043070792440146 -0.35228678647815648 -1.5069302668388069 -0.81199075028983714 -0.66872622837327089 -0.64687420237442450 -0.63541738405827308 -0.62613430405348203 -0.35228678647772416 -1.5294998411864029 -0.83128199197199892 -0.67196396743301601 -0.67056086537745319 -0.62865273650049547 -0.60405412735114639 -0.48658539991697480 -0.67196396743319853 -0.62865273650072850 -0.48658539991770572 2.1592859816116507E-002 3.0117397315236199E-002 7.9818935910719244E-002 8.1728004720269323E-002 9.1022883647556230E-002 0.10854168445604724 0.12217618921877244 0.13546491285106788 0.13630167094432130 0.14344733117981670 0.17497356407845535 0.17948574798533506 0.22084665530501674 0.23275816117312603 0.24837552425627824 0.25354232156689954 0.29760436305383664 0.31587039226781477 0.33971586275767940 0.34517142560706315 0.35155736096379786 0.38436022977700424 0.41760144718369341 0.46110540210266415 0.48614116550253988 0.50026792323130176 0.51158222303161516 0.55694756015156965 0.58123692710976937 0.61131057810442124 0.62183647976390122 0.67655225637330596 0.69262245745632145 0.74081650115530451 0.77162426374905246 0.85250871944811379 0.86845445904011664 0.91644316615841648 0.94086892207434081 0.94872715344741743 1.0233885620986121 1.0794947447487551 1.0977865031992249 1.1575063373967196 1.1634772027199576 1.1852454334242586 1.2976554374416680 1.3557385990610564 1.3915634629136313 1.4185060092192205 1.4378442032825900 1.4649960461997611 1.5054416451593164 1.5514580813974166 1.5946904668483648 1.6346212056904581 1.6973463233548021 1.7006851933754463 1.7490535194723640 1.8778752996646901 1.8815815216542149 1.9662636207059867 2.0063301075821602 2.1634051115443831 2.2684732130129381 2.3313434466648100 2.3883574522893523 2.4781599830948036 2.5616356708104506 2.7676701770321621 2.9408730089779156 3.1005662690267695 3.1310126018647884 3.1791096621938464 3.2605489609609837 3.6146759953019796 3.6700845022323225 3.6951752055657954 3.7227273565434138 3.7773816666366828 3.8617756490885808 3.9083666037662743 4.1524244588040506 4.1937814246343628 4.2860495444583044 4.6605008743689611 4.7556348294666986 4.9272041560223379 3.0117397314607313E-002 7.9818936047462888E-002 0.10854168446383260 0.12217618921759751 0.12771157204045425 0.13546491298095456 0.14344733118483263 0.15094966511370905 0.17948574804876713 0.23275816163696758 0.25354232187570275 0.31587039217157253 0.33971586279255639 0.35594573784958355 0.38436022981956441 0.46110540203812955 0.50026792403758569 0.55694756019576208 0.58123692708573238 0.61131057820394252 0.67624939125238148 0.69262245774158016 0.77162426375077364 0.85250871965530428 0.94086892207082251 1.0233885623515806 1.0320882515447920 1.0794947454270742 1.1634772027323252 1.1852454334199511 1.1915881190207691 1.2976554374666660 1.3915634632241707 1.4378442033933394 1.4649960464338341 1.5514580814916110 1.5664591933159717 1.6346212059745484 1.7006851934288587 1.7490535197541075 1.8764310922592002 1.8815815216235188 1.9662636212634010 2.0063301076515145 2.3313434499590349 2.3883574524702960 2.5616356717626889 2.6429091003508187 2.7676701782702247 3.1310126021206348 3.6146759953007273 3.6700845022459272 3.6951752056235097 3.7773816666519187 3.8435645113092143 3.8617756490979600 4.1937814249169794 4.6667265130433853 4.7556348294813438 2.8826972997925443E-002 7.9733883110409229E-002 9.9249890344666469E-002 0.10032097738054233 0.12921554315640923 0.12940603079001706 0.14385392433647287 0.18290051058226156 0.20420872163171341 0.20694028449049420 0.27473446278004332 0.31791038639423924 0.34661425529825479 0.35376780770570759 0.36805849134159080 0.41927721128794820 0.50721980703489256 0.51131698515745261 0.59078537606042414 0.60811359743318272 0.67625251403771758 0.72623877697539119 0.78551862809031114 0.79367406790971629 0.88748307745535149 0.95612784013501817 1.1034285216703188 1.1135670101045212 1.1500305223681331 1.2022356113231425 1.2536658445446176 1.2803383633123839 1.3204711207432525 1.3523530389290928 1.3670838772754772 1.4348470430985383 1.4910373507752936 1.6772292468076018 1.7283380237458872 1.7383379047322671 1.7644910757158203 1.8460384230831632 1.9184820701623788 2.0449839858603682 2.1000412745968542 2.1895303588213655 2.3341019784851724 2.7543086190271291 2.8077116387450149 2.9558104766817452 3.2989796233292701 3.6210067561801322 3.6670269212563142 3.7309757850655347 3.7783231110122730 3.8077840794268272 4.1583914011586742 4.3091439711806778 4.9764798922020939 7.9733883109802950E-002 9.9249890342972463E-002 0.14385392433649732 0.18290051058156684 0.20420872163082715 0.34661425530523210 0.36805849135594698 0.41927721130534312 0.49228758901339936 0.51131698516977353 0.60811359743432136 0.72623877698270445 0.79367406791378192 0.95612784014799190 1.1135670101254957 1.1265886721254166 1.2022356113255361 1.2536658445491540 1.2803383633136567 1.3523530389317950 1.4910373507830854 1.6446799240225254 1.6772292468082497 1.7283380237474706 1.7644910757168462 1.8460384230820892 2.0449839858617436 2.1895303588200927 2.8077116387439078 3.5937449622416220 3.6210067561809680 3.6670269212565221 3.7309757850657328 3.8077840794274351 4.3091439711834019 + @CHECKOUT-I, Total execution time (CPU/WALL): 613.81/ 97.48 seconds. +--executable xvtran finished with status 0 in 97.53 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893321 + PPPH 51314744 + PPHH 6165934 + PHPH 3213628 + PHHH 773152 + HHHH 24653 + + TOTAL 168385432 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -1826.011491307164 a.u. + E2(AA) = -0.351708844564 a.u. + E2(AB) = -1.557368613230 a.u. + E2(TOT) = -2.260786302358 a.u. + Total MP2 energy = -1828.272277609522 a.u. + ------------------------------------------------ + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 12 12 37 37]-0.05535 [ 19 19 123 123]-0.05535 [ 26 26 178 178]-0.04777 +[ 29 29 236 236]-0.04777 [ 29 12 236 37] 0.04112 [ 12 29 37 236] 0.04112 +[ 26 19 178 123] 0.04112 [ 19 26 123 178] 0.04112 [ 29 26 236 178]-0.04100 +[ 26 29 178 236]-0.04100 [ 19 12 123 37]-0.03929 [ 12 19 37 123]-0.03929 +[ 26 12 178 37] 0.03808 [ 12 26 37 178] 0.03808 [ 29 19 236 123] 0.03808 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7769673709. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 34.42/ 25.68 seconds. +--executable xintprc finished with status 0 in 25.96 seconds (walltime). + calling xvcc + --invoking executable-- +/opt/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) energy will be calculated. + The total correlation energy is -2.260786302358 a.u. + The total correlation energy is -1.775277224442 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10752262E+00. + Largest element of DIIS residual : -0.10752262E+00. + The total correlation energy is -2.224891690085 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11461740E+00. + Largest element of DIIS residual : -0.42993548E-01. + The total correlation energy is -2.025367886670 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.44016946E-01. + Largest element of DIIS residual : -0.17583172E-01. + The total correlation energy is -2.029766973162 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17464134E-01. + Largest element of DIIS residual : -0.97310538E-02. + The total correlation energy is -2.056091485972 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50403476E-02. + Largest element of DIIS residual : -0.45519661E-02. + The total correlation energy is -2.056717590741 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.40084829E-02. + Largest element of DIIS residual : -0.26007449E-02. + The total correlation energy is -2.056028021294 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14755234E-02. + Largest element of DIIS residual : -0.78054895E-03. + The total correlation energy is -2.057225743513 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.54378384E-03. + Largest element of DIIS residual : -0.41638618E-03. + The total correlation energy is -2.056935119604 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.38181202E-03. + Largest element of DIIS residual : -0.17562381E-03. + The total correlation energy is -2.056818521674 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.23424493E-03. + Largest element of DIIS residual : -0.63874919E-04. + The total correlation energy is -2.056914961895 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.55821136E-04. + Largest element of DIIS residual : 0.45209695E-04. + The total correlation energy is -2.056871987476 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.44299031E-04. + Largest element of DIIS residual : -0.40229406E-04. + The total correlation energy is -2.056884784575 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20305024E-04. + Largest element of DIIS residual : 0.15569161E-04. + The total correlation energy is -2.056894506329 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.19605194E-04. + Largest element of DIIS residual : 0.10409714E-04. + The total correlation energy is -2.056889320813 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.64306073E-05. + Largest element of DIIS residual : 0.56433637E-05. + The total correlation energy is -2.056889074510 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.52775405E-05. + Largest element of DIIS residual : 0.46063914E-05. + The total correlation energy is -2.056890027279 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.31513630E-05. + Largest element of DIIS residual : 0.27094465E-05. + The total correlation energy is -2.056887017142 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10083127E-05. + Largest element of DIIS residual : 0.15127216E-05. + The total correlation energy is -2.056888157593 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11725464E-05. + Largest element of DIIS residual : 0.94446520E-06. + The total correlation energy is -2.056887689493 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10930043E-05. + Largest element of DIIS residual : 0.67381733E-06. + The total correlation energy is -2.056887161191 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.46577750E-06. + Largest element of DIIS residual : 0.23708539E-06. + Amplitude equations converged in 21iterations. + The total correlation energy is -2.056887053837 a.u. + The CC iterations have converged. + + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 11 46 ]-0.13212 [ 26 178 ]-0.10371 [ 29 236 ]-0.10371 +[ 29 237 ]-0.06819 [ 26 179 ]-0.06819 [ 11 42 ] 0.06509 +[ 22 178 ]-0.05801 [ 27 236 ]-0.05801 [ 17 122 ] 0.04990 +[ 11 49 ]-0.04818 [ 27 237 ]-0.03897 [ 22 179 ]-0.03897 +[ 15 121 ] 0.03509 [ 8 36 ] 0.03509 [ 11 63 ] 0.03338 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 1987 symmetry allowed elements): 0.3117247722. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 26 26 178 178]-0.04072 [ 29 29 236 236]-0.04072 [ 12 12 37 37]-0.03896 +[ 19 19 123 123]-0.03896 [ 29 11 236 46] 0.03020 [ 11 29 46 236] 0.03020 +[ 26 11 178 46] 0.03020 [ 11 26 46 178] 0.03020 [ 29 26 236 178]-0.02770 +[ 26 29 178 236]-0.02770 [ 17 17 122 122]-0.02726 [ 29 29 237 236]-0.02711 +[ 29 29 236 237]-0.02711 [ 26 26 179 178]-0.02711 [ 26 26 178 179]-0.02711 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12325301 symmetry allowed elements): 0.7502830325. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -2.260786302358 -1828.272277609522 DIIS + 1 -1.775277224442 -1827.786768531606 DIIS + 2 -2.224891690085 -1828.236382997249 DIIS + 3 -2.025367886670 -1828.036859193834 DIIS + 4 -2.029766973162 -1828.041258280326 DIIS + 5 -2.056091485972 -1828.067582793136 DIIS + 6 -2.056717590741 -1828.068208897905 DIIS + 7 -2.056028021294 -1828.067519328458 DIIS + 8 -2.057225743513 -1828.068717050677 DIIS + 9 -2.056935119604 -1828.068426426768 DIIS + 10 -2.056818521674 -1828.068309828838 DIIS + 11 -2.056914961895 -1828.068406269058 DIIS + 12 -2.056871987476 -1828.068363294640 DIIS + 13 -2.056884784575 -1828.068376091739 DIIS + 14 -2.056894506329 -1828.068385813493 DIIS + 15 -2.056889320813 -1828.068380627977 DIIS + 16 -2.056889074510 -1828.068380381674 DIIS + 17 -2.056890027279 -1828.068381334442 DIIS + 18 -2.056887017142 -1828.068378324306 DIIS + 19 -2.056888157593 -1828.068379464757 DIIS + 20 -2.056887689493 -1828.068378996657 DIIS + 21 -2.056887053837 -1828.068378361000 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + E(CCSD) = -1828.068378361000 + E(CCSD + T(CCSD)) = -1828.239634266563 + E(CCSD(T)) = -1828.201466155956 + @CHECKOUT-I, Total execution time (CPU/WALL): 220234.82/ 6998.50 seconds. +--executable xvcc finished with status 0 in 6998.58 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xlambda + @GETMEM-I, Allocated 30517 MB of main memory. + The Lambda equations are solved for CCSD(T). + Initial lambda amplitudes: + Convergence information after 1 iterations: + Largest element of residual vector : 0.62986430E-01. + Largest element of DIIS residual : 0.62986430E-01. + Convergence information after 2 iterations: + Largest element of residual vector : -0.60039587E-01. + Largest element of DIIS residual : 0.95671843E-02. + Convergence information after 3 iterations: + Largest element of residual vector : 0.94201545E-02. + Largest element of DIIS residual : 0.24208773E-02. + Convergence information after 4 iterations: + Largest element of residual vector : 0.22210950E-02. + Largest element of DIIS residual : 0.15518846E-02. + Convergence information after 5 iterations: + Largest element of residual vector : 0.12261091E-02. + Largest element of DIIS residual : 0.71267789E-03. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72387725E-03. + Largest element of DIIS residual : 0.54265821E-03. + Convergence information after 7 iterations: + Largest element of residual vector : 0.35182287E-03. + Largest element of DIIS residual : 0.23324930E-03. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18314135E-03. + Largest element of DIIS residual : 0.11924990E-03. + Convergence information after 9 iterations: + Largest element of residual vector : 0.95324552E-04. + Largest element of DIIS residual : 0.67329988E-04. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40138541E-04. + Largest element of DIIS residual : 0.26533771E-04. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22266408E-04. + Largest element of DIIS residual : 0.13292255E-04. + Convergence information after 12 iterations: + Largest element of residual vector : 0.82453072E-05. + Largest element of DIIS residual : 0.51432475E-05. + Convergence information after 13 iterations: + Largest element of residual vector : 0.57003383E-05. + Largest element of DIIS residual : 0.33369955E-05. + Convergence information after 14 iterations: + Largest element of residual vector : -0.22887819E-05. + Largest element of DIIS residual : -0.21072741E-05. + Convergence information after 15 iterations: + Largest element of residual vector : 0.17401609E-05. + Largest element of DIIS residual : 0.12476492E-05. + Convergence information after 16 iterations: + Largest element of residual vector : -0.89634628E-06. + Largest element of DIIS residual : 0.65837950E-06. + Amplitude equations converged in 16 iterations. + The lambda equations have converged. + @CHECKOUT-I, Total execution time (CPU/WALL): 5327.05/ 243.12 seconds. +--executable xlambda finished with status 0 in 243.22 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprepfc2f + @GETMEM-I, Allocated 30517 MB of main memory. + irrepalp is 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xprepfc2f finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvscf + There are 289 functions in the AO basis. + + There are 4 irreducible representations. + + Irrep # of functions + 1 111 + 2 70 + 3 70 + 4 38 + + + Parameters for SCF calculation: + SCF reference function: RHF + Maximum number of iterations: 0 + Full symmetry point group: D3h + Computational point group: C2v + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-**) + DIIS convergence acceleration: ON + Latest start for DIIS: 8 + DIIS order: 6 + + Alpha population by irrep: 23 11 11 3 + Beta population by irrep: 23 11 11 3 + + + Warning: SCF convergence tolerance of 10**(-**) is not too stringent. + ***** Use results with CAUTION!!! ***** + + Memory information: 3377898 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 25 MB of main memory. + Initialization and symmetry analysis required 0.010 seconds. + + here + starting vectors read from OLDMOS + @INITGES-I, Nonstandard initial guessing procedure. + 0 -1826.011491307163851 0.0000000000D+00 + + + calling reload -8944954294204 -8944954294493 -8944954198756 -8944954115235 + + SCF has converged. + + Density matrix saved to file den.dat + total electron number: 95.999999999999801 + E(SCF)= -1826.011491307163851 0.0000000000D+00 + + + + Eigenvector printing suppressed. + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTMOS-I, NEWMOS already exists and will be deleted. + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 27 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 17 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 9 Partial Blocksize 2 + @PUTFOCK-I, NEWFOCK already exists and will be deleted. + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -261.3772969541 -7112.4378394723 A1' A1 (1) + 2 2 -31.9544203192 -869.5239826308 A1' A1 (1) + 3 182 -27.4401127001 -746.6834272221 A2'' B2 (3) + 4 112 -27.4293769402 -746.3912923417 E' B1 (2) + 5 3 -27.4293769402 -746.3912923417 E' A1 (1) + 6 183 -20.6955310845 -563.1540310059 E B2 (3) + 7 4 -20.6955303806 -563.1540118528 E A1 (1) + 8 5 -20.6721400448 -562.5175284577 A1 (1) + 9 113 -20.6721398330 -562.5175226933 B1 (2) + 10 6 -20.6721398330 -562.5175226933 A1 (1) + 11 184 -11.4191019818 -310.7295621093 E B2 (3) + 12 7 -11.4190996920 -310.7294998023 E A1 (1) + 13 8 -11.4040718468 -310.3205713431 A1 (1) + 14 114 -11.4040672364 -310.3204458902 B1 (2) + 15 9 -11.4040672364 -310.3204458902 A1 (1) + 16 10 -4.1383253787 -112.6095585137 A1' A1 (1) + 17 185 -2.7272483531 -74.2122005640 A2'' B2 (3) + 18 11 -2.7144003958 -73.8625898712 E' A1 (1) + 19 115 -2.7144003958 -73.8625898711 E' B1 (2) + 20 12 -1.5295965335 -41.6224377203 A1' A1 (1) + 21 186 -1.5294998412 -41.6198065888 A2'' B2 (3) + 22 13 -1.5071395817 -41.0113529937 A1' A1 (1) + 23 14 -1.5069302668 -41.0056572480 E' A1 (1) + 24 116 -1.5069302668 -41.0056572480 E' B1 (2) + 25 15 -0.8706511528 -23.6916223254 A1' A1 (1) + 26 187 -0.8312819920 -22.6203329971 A2'' B2 (3) + 27 117 -0.8119907503 -22.0953916234 E' B1 (2) + 28 16 -0.8119907503 -22.0953916234 E' A1 (1) + 29 17 -0.8111093690 -22.0714080182 A1' A1 (1) + 30 18 -0.7329574563 -19.9447863590 A1' A1 (1) + 31 252 -0.6719639674 -18.2850691488 E'' A2 (4) + 32 188 -0.6719639674 -18.2850691488 E'' B2 (3) + 33 189 -0.6705608654 -18.2468888008 A2'' B2 (3) + 34 118 -0.6687262284 -18.1969657899 E' B1 (2) + 35 19 -0.6687262284 -18.1969657899 E' A1 (1) + 36 20 -0.6468742024 -17.6023419324 E' A1 (1) + 37 119 -0.6468742024 -17.6023419324 E' B1 (2) + 38 120 -0.6354173841 -17.2905860566 A2' B1 (2) + 39 253 -0.6286527365 -17.1065106384 E'' A2 (4) + 40 190 -0.6286527365 -17.1065106384 E'' B2 (3) + 41 21 -0.6261343041 -17.0379806075 E' A1 (1) + 42 121 -0.6261343041 -17.0379806075 E' B1 (2) + 43 22 -0.6104307079 -16.6106640325 A1' A1 (1) + 44 191 -0.6040541274 -16.4371484537 A2'' B2 (3) + 45 254 -0.4865853999 -13.2406618740 E'' A2 (4) + 46 192 -0.4865853999 -13.2406618740 E'' B2 (3) + 47 23 -0.3522867865 -9.5862108136 E' A1 (1) + 48 122 -0.3522867865 -9.5862108136 E' B1 (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 49 24 0.0215928598 0.5875715872 A1' A1 (1) + 50 193 0.0288269730 0.7844218145 A2'' B2 (3) + 51 123 0.0301173973 0.8195360453 E' B1 (2) + 52 25 0.0301173973 0.8195360454 E' A1 (1) + 53 255 0.0797338831 2.1696692633 E'' A2 (4) + 54 194 0.0797338831 2.1696692633 E'' B2 (3) + 55 26 0.0798189359 2.1719836676 E' A1 (1) + 56 124 0.0798189360 2.1719836714 E' B1 (2) + 57 27 0.0817280047 2.2239320710 A1' A1 (1) + 58 28 0.0910228836 2.4768585851 A1' A1 (1) + 59 256 0.0992498903 2.7007268185 E'' A2 (4) + 60 195 0.0992498903 2.7007268186 E'' B2 (3) + 61 196 0.1003209774 2.7298725786 A2'' B2 (3) + 62 29 0.1085416845 2.9535693906 E' A1 (1) + 63 125 0.1085416845 2.9535693908 E' B1 (2) + 64 126 0.1221761892 3.3245831272 E' B1 (2) + 65 30 0.1221761892 3.3245831272 E' A1 (1) + 66 127 0.1277115720 3.4752085514 A2' B1 (2) + 67 197 0.1292155432 3.5161336861 A2'' B2 (3) + 68 198 0.1294060308 3.5213171181 A2'' B2 (3) + 69 31 0.1354649129 3.6861876808 E' A1 (1) + 70 128 0.1354649130 3.6861876844 E' B1 (2) + 71 32 0.1363016709 3.7089570261 A1' A1 (1) + 72 33 0.1434473312 3.9034003264 E' A1 (1) + 73 129 0.1434473312 3.9034003266 E' B1 (2) + 74 199 0.1438539243 3.9144642887 E'' B2 (3) + 75 257 0.1438539243 3.9144642887 E'' A2 (4) + 76 130 0.1509496651 4.1075492115 A2' B1 (2) + 77 34 0.1749735641 4.7612727370 A1' A1 (1) + 78 35 0.1794857480 4.8840555033 E' A1 (1) + 79 131 0.1794857480 4.8840555050 E' B1 (2) + 80 258 0.1829005106 4.9769759175 E'' A2 (4) + 81 200 0.1829005106 4.9769759175 E'' B2 (3) + 82 259 0.2042087216 5.5568018179 E'' A2 (4) + 83 201 0.2042087216 5.5568018179 E'' B2 (3) + 84 202 0.2069402845 5.6311314222 A2'' B2 (3) + 85 36 0.2208466553 6.0095430101 A1' A1 (1) + 86 37 0.2327581612 6.3336715632 E' A1 (1) + 87 132 0.2327581616 6.3336715758 E' B1 (2) + 88 38 0.2483755243 6.7586416177 A1' A1 (1) + 89 39 0.2535423216 6.8992373203 E' A1 (1) + 90 133 0.2535423219 6.8992373287 E' B1 (2) + 91 203 0.2747344628 7.4759047999 A2'' B2 (3) + 92 40 0.2976043631 8.0982264246 A1' A1 (1) + 93 134 0.3158703922 8.5952703461 E' B1 (2) + 94 41 0.3158703923 8.5952703487 E' A1 (1) + 95 204 0.3179103864 8.6507814110 A2'' B2 (3) + 96 42 0.3397158628 9.2441385886 E' A1 (1) + 97 135 0.3397158628 9.2441385895 E' B1 (2) + 98 43 0.3451714256 9.3925920009 A1' A1 (1) + 99 205 0.3466142553 9.4318533928 E'' B2 (3) + 100 260 0.3466142553 9.4318533930 E'' A2 (4) + 101 44 0.3515573610 9.5663621363 A1' A1 (1) + 102 206 0.3537678077 9.6265114501 A2'' B2 (3) + 103 136 0.3559457378 9.6857759422 A2' B1 (2) + 104 207 0.3680584913 10.0153807215 E'' B2 (3) + 105 261 0.3680584914 10.0153807219 E'' A2 (4) + 106 45 0.3843602298 10.4589735762 E' A1 (1) + 107 137 0.3843602298 10.4589735773 E' B1 (2) + 108 46 0.4176014472 11.3635130877 A1' A1 (1) + 109 208 0.4192772113 11.4091129472 E'' B2 (3) + 110 262 0.4192772113 11.4091129477 E'' A2 (4) + 111 138 0.4611054020 12.5473158827 E' B1 (2) + 112 47 0.4611054021 12.5473158844 E' A1 (1) + 113 48 0.4861411655 13.2285736410 A1' A1 (1) + 114 263 0.4922875890 13.3958263277 A1'' A2 (4) + 115 49 0.5002679232 13.6129822618 E' A1 (1) + 116 139 0.5002679240 13.6129822837 E' B1 (2) + 117 209 0.5072198070 13.8021526373 A2'' B2 (3) + 118 210 0.5113169852 13.9136425221 E'' B2 (3) + 119 264 0.5113169852 13.9136425224 E'' A2 (4) + 120 50 0.5115822230 13.9208600115 A1' A1 (1) + 121 51 0.5569475602 15.1553135930 E' A1 (1) + 122 140 0.5569475602 15.1553135942 E' B1 (2) + 123 141 0.5812369271 15.8162608692 E' B1 (2) + 124 52 0.5812369271 15.8162608698 E' A1 (1) + 125 211 0.5907853761 16.0760873751 A2'' B2 (3) + 126 212 0.6081135974 16.5476122505 E'' B2 (3) + 127 265 0.6081135974 16.5476122505 E'' A2 (4) + 128 53 0.6113105781 16.6346065173 E' A1 (1) + 129 142 0.6113105782 16.6346065200 E' B1 (2) + 130 54 0.6218364798 16.9210308630 A1' A1 (1) + 131 143 0.6762493913 18.4016814594 E B1 (2) + 132 213 0.6762525140 18.4017664347 E B2 (3) + 133 55 0.6765522564 18.4099228383 A1' A1 (1) + 134 56 0.6926224575 18.8472152413 E' A1 (1) + 135 144 0.6926224577 18.8472152491 E' B1 (2) + 136 214 0.7262387770 19.7619618002 E'' B2 (3) + 137 266 0.7262387770 19.7619618004 E'' A2 (4) + 138 57 0.7408165012 20.1586418420 A1' A1 (1) + 139 58 0.7716242637 20.9969636816 E' A1 (1) + 140 145 0.7716242638 20.9969636817 E' B1 (2) + 141 215 0.7855186281 21.3750485568 A2'' B2 (3) + 142 216 0.7936740679 21.5969693565 E'' B2 (3) + 143 267 0.7936740679 21.5969693566 E'' A2 (4) + 144 59 0.8525087194 23.1979416167 E' A1 (1) + 145 146 0.8525087197 23.1979416224 E' B1 (2) + 146 60 0.8684544590 23.6318472504 A1' A1 (1) + 147 217 0.8874830775 24.1496422816 A2'' B2 (3) + 148 61 0.9164431662 24.9376863586 A1' A1 (1) + 149 147 0.9408689221 25.6023449676 E' B1 (2) + 150 62 0.9408689221 25.6023449677 E' A1 (1) + 151 63 0.9487271534 25.8161783144 A1' A1 (1) + 152 218 0.9561278401 26.0175612373 E'' B2 (3) + 153 268 0.9561278401 26.0175612377 E'' A2 (4) + 154 64 1.0233885621 27.8478185304 E' A1 (1) + 155 148 1.0233885624 27.8478185373 E' B1 (2) + 156 149 1.0320882515 28.0845491154 A2' B1 (2) + 157 65 1.0794947447 29.3745453776 E' A1 (1) + 158 150 1.0794947454 29.3745453961 E' B1 (2) + 159 66 1.0977865032 29.8722894299 A1' A1 (1) + 160 219 1.1034285217 30.0258165577 A2'' B2 (3) + 161 220 1.1135670101 30.3016988535 E'' B2 (3) + 162 269 1.1135670101 30.3016988541 E'' A2 (4) + 163 270 1.1265886721 30.6560362913 A1'' A2 (4) + 164 221 1.1500305224 31.2939214659 A2'' B2 (3) + 165 67 1.1575063374 31.4973487348 A1' A1 (1) + 166 68 1.1634772027 31.6598242404 E' A1 (1) + 167 151 1.1634772027 31.6598242407 E' B1 (2) + 168 152 1.1852454334 32.2521679119 E' B1 (2) + 169 69 1.1852454334 32.2521679120 E' A1 (1) + 170 153 1.1915881190 32.4247611616 A2' B1 (2) + 171 222 1.2022356113 32.7144941568 E'' B2 (3) + 172 271 1.2022356113 32.7144941569 E'' A2 (4) + 173 223 1.2536658445 34.1139819514 E'' B2 (3) + 174 272 1.2536658445 34.1139819515 E'' A2 (4) + 175 224 1.2803383633 34.8397780858 E'' B2 (3) + 176 273 1.2803383633 34.8397780859 E'' A2 (4) + 177 70 1.2976554374 35.3109996293 E' A1 (1) + 178 154 1.2976554375 35.3109996300 E' B1 (2) + 179 225 1.3204711207 35.9318459352 A2'' B2 (3) + 180 226 1.3523530389 36.7993970345 E'' B2 (3) + 181 274 1.3523530389 36.7993970345 E'' A2 (4) + 182 71 1.3557385991 36.8915228092 A1' A1 (1) + 183 227 1.3670838773 37.2002435245 A2'' B2 (3) + 184 72 1.3915634629 37.8663669148 E' A1 (1) + 185 155 1.3915634632 37.8663669232 E' B1 (2) + 186 73 1.4185060092 38.5995108721 A1' A1 (1) + 187 228 1.4348470431 39.0441730101 A2'' B2 (3) + 188 74 1.4378442033 39.1257298850 E' A1 (1) + 189 156 1.4378442034 39.1257298880 E' B1 (2) + 190 75 1.4649960462 39.8645690926 E' A1 (1) + 191 157 1.4649960464 39.8645690990 E' B1 (2) + 192 229 1.4910373508 40.5731890157 E'' B2 (3) + 193 275 1.4910373508 40.5731890159 E'' A2 (4) + 194 76 1.5054416452 40.9651497928 A1' A1 (1) + 195 77 1.5514580814 42.2173206819 E' A1 (1) + 196 158 1.5514580815 42.2173206845 E' B1 (2) + 197 159 1.5664591933 42.6255216898 A2' B1 (2) + 198 78 1.5946904668 43.3937336977 A1' A1 (1) + 199 79 1.6346212057 44.4803043418 E' A1 (1) + 200 160 1.6346212060 44.4803043495 E' B1 (2) + 201 276 1.6446799240 44.7540159829 A1'' A2 (4) + 202 230 1.6772292468 45.6397280846 E'' B2 (3) + 203 277 1.6772292468 45.6397280846 E'' A2 (4) + 204 80 1.6973463234 46.1871415674 A1' A1 (1) + 205 81 1.7006851934 46.2779968396 E' A1 (1) + 206 161 1.7006851934 46.2779968411 E' B1 (2) + 207 231 1.7283380237 47.0304686089 E'' B2 (3) + 208 278 1.7283380237 47.0304686090 E'' A2 (4) + 209 232 1.7383379047 47.3025792044 A2'' B2 (3) + 210 82 1.7490535195 47.5941659055 E' A1 (1) + 211 162 1.7490535198 47.5941659131 E' B1 (2) + 212 233 1.7644910757 48.0142431672 E'' B2 (3) + 213 279 1.7644910757 48.0142431672 E'' A2 (4) + 214 280 1.8460384231 50.2332593016 E'' A2 (4) + 215 234 1.8460384231 50.2332593016 E'' B2 (3) + 216 163 1.8764310923 51.0602858751 A2' B1 (2) + 217 83 1.8778752997 51.0995847566 A1' A1 (1) + 218 164 1.8815815216 51.2004361833 E' B1 (2) + 219 84 1.8815815217 51.2004361841 E' A1 (1) + 220 235 1.9184820702 52.2045511572 A2'' B2 (3) + 221 85 1.9662636207 53.5047532485 E' A1 (1) + 222 165 1.9662636213 53.5047532637 E' B1 (2) + 223 86 2.0063301076 54.5950177844 E' A1 (1) + 224 166 2.0063301077 54.5950177863 E' B1 (2) + 225 236 2.0449839859 55.6468432861 E'' B2 (3) + 226 281 2.0449839859 55.6468432861 E'' A2 (4) + 227 237 2.1000412746 57.1450282789 A2'' B2 (3) + 228 87 2.1634051115 58.8692459398 A1' A1 (1) + 229 282 2.1895303588 59.5801500598 E'' A2 (4) + 230 238 2.1895303588 59.5801500598 E'' B2 (3) + 231 88 2.2684732130 61.7282943319 A1' A1 (1) + 232 89 2.3313434467 63.4390803643 E' A1 (1) + 233 167 2.3313434500 63.4390804539 E' B1 (2) + 234 239 2.3341019785 63.5141438313 A2'' B2 (3) + 235 90 2.3883574523 64.9905103305 E' A1 (1) + 236 168 2.3883574525 64.9905103354 E' B1 (2) + 237 91 2.4781599831 67.4341614265 A1' A1 (1) + 238 92 2.5616356708 69.7056503695 E' A1 (1) + 239 169 2.5616356718 69.7056503955 E' B1 (2) + 240 170 2.6429091004 71.9172128210 A2' B1 (2) + 241 240 2.7543086190 74.9485478343 A2'' B2 (3) + 242 93 2.7676701770 75.3121343120 E' A1 (1) + 243 171 2.7676701783 75.3121343457 E' B1 (2) + 244 283 2.8077116387 76.4017178785 E'' A2 (4) + 245 241 2.8077116387 76.4017178785 E'' B2 (3) + 246 94 2.9408730090 80.0252229780 A1' A1 (1) + 247 242 2.9558104767 80.4316921387 A2'' B2 (3) + 248 95 3.1005662690 84.3706975036 A1' A1 (1) + 249 96 3.1310126019 85.1991843396 E' A1 (1) + 250 172 3.1310126021 85.1991843465 E' B1 (2) + 251 97 3.1791096622 86.5079718886 A1' A1 (1) + 252 98 3.2605489610 88.7240478712 A1' A1 (1) + 253 243 3.2989796233 89.7697993592 A2'' B2 (3) + 254 284 3.5937449622 97.7907720094 A1'' A2 (4) + 255 173 3.6146759953 98.3603343749 E' B1 (2) + 256 99 3.6146759953 98.3603343749 E' A1 (1) + 257 244 3.6210067562 98.5326031364 E'' B2 (3) + 258 285 3.6210067562 98.5326031364 E'' A2 (4) + 259 245 3.6670269213 99.7848754924 E'' B2 (3) + 260 286 3.6670269213 99.7848754924 E'' A2 (4) + 261 100 3.6700845022 99.8680765006 E' A1 (1) + 262 174 3.6700845022 99.8680765010 E' B1 (2) + 263 101 3.6951752056 100.5508292488 E' A1 (1) + 264 175 3.6951752056 100.5508292504 E' B1 (2) + 265 102 3.7227273565 101.3005613926 A1' A1 (1) + 266 246 3.7309757851 101.5250125435 E'' B2 (3) + 267 287 3.7309757851 101.5250125435 E'' A2 (4) + 268 103 3.7773816666 102.7877807790 E' A1 (1) + 269 176 3.7773816667 102.7877807794 E' B1 (2) + 270 247 3.7783231110 102.8133987828 A2'' B2 (3) + 271 248 3.8077840794 103.6150724897 E'' B2 (3) + 272 288 3.8077840794 103.6150724897 E'' A2 (4) + 273 177 3.8435645113 104.5887075399 A2' B1 (2) + 274 104 3.8617756491 105.0842577921 E' A1 (1) + 275 178 3.8617756491 105.0842577924 E' B1 (2) + 276 105 3.9083666038 106.3520621228 A1' A1 (1) + 277 106 4.1524244588 112.9932139881 A1' A1 (1) + 278 249 4.1583914012 113.1555827442 A2'' B2 (3) + 279 107 4.1937814246 114.1185942415 E' A1 (1) + 280 179 4.1937814249 114.1185942492 E' B1 (2) + 281 108 4.2860495445 116.6293374257 A1' A1 (1) + 282 250 4.3091439712 117.2577687256 E'' B2 (3) + 283 289 4.3091439712 117.2577687257 E'' A2 (4) + 284 109 4.6605008744 126.8186761285 A1' A1 (1) + 285 180 4.6667265130 126.9880843694 A2' B1 (2) + 286 110 4.7556348295 129.4074026550 E' A1 (1) + 287 181 4.7556348295 129.4074026554 E' B1 (2) + 288 111 4.9272041560 134.0760413796 A1' A1 (1) + 289 251 4.9764798922 135.4169023291 A2'' B2 (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 16.31/ 2.89 seconds. +--executable xvscf finished with status 0 in 2.92 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 30517 MB of main memory. + Full RHF integral transformation + Transformation of IIII integrals : + 1 pass through the AO integral file was required. + 24250597 AO integrals were read. + 25766830 MO integrals were written to HF2. + Transformation of IIJJ integrals : + 1 pass through the AO integral file was required. + 43041336 AO integrals were read. + 45343051 MO integrals were written to HF2. + Transformation of IJIJ integrals : + 1 pass through the AO integral file was required. + 83731307 AO integrals were read. + 88336877 MO integrals were written to HF2. + Transformation of IJKL integrals : + 1 pass through the AO integral file was required. + 58855384 AO integrals were read. + 61986910 MO integrals were written to HF2. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -261.3772970 1 146 0.2327582 2 + 2 -31.9544203 1 147 0.2535423 2 + 3 -27.4293769 1 148 0.3158704 2 + 4 -20.6955304 1 149 0.3397159 2 + 5 -20.6721400 1 150 0.3559457 2 + 6 -20.6721398 1 151 0.3843602 2 + 7 -11.4190997 1 152 0.4611054 2 + 8 -11.4040718 1 153 0.5002679 2 + 9 -11.4040672 1 154 0.5569476 2 + 10 -4.1383254 1 155 0.5812369 2 + 11 -2.7144004 1 156 0.6113106 2 + 12 -1.5295965 1 157 0.6762494 2 + 13 -1.5071396 1 158 0.6926225 2 + 14 -1.5069303 1 159 0.7716243 2 + 15 -0.8706512 1 160 0.8525087 2 + 16 -0.8119908 1 161 0.9408689 2 + 17 -0.8111094 1 162 1.0233886 2 + 18 -0.7329575 1 163 1.0320883 2 + 19 -0.6687262 1 164 1.0794947 2 + 20 -0.6468742 1 165 1.1634772 2 + 21 -0.6261343 1 166 1.1852454 2 + 22 -0.6104307 1 167 1.1915881 2 + 23 -0.3522868 1 168 1.2976554 2 + 24 -27.4293769 2 169 1.3915635 2 + 25 -20.6721398 2 170 1.4378442 2 + 26 -11.4040672 2 171 1.4649960 2 + 27 -2.7144004 2 172 1.5514581 2 + 28 -1.5069303 2 173 1.5664592 2 + 29 -0.8119908 2 174 1.6346212 2 + 30 -0.6687262 2 175 1.7006852 2 + 31 -0.6468742 2 176 1.7490535 2 + 32 -0.6354174 2 177 1.8764311 2 + 33 -0.6261343 2 178 1.8815815 2 + 34 -0.3522868 2 179 1.9662636 2 + 35 -27.4401127 3 180 2.0063301 2 + 36 -20.6955311 3 181 2.3313434 2 + 37 -11.4191020 3 182 2.3883575 2 + 38 -2.7272484 3 183 2.5616357 2 + 39 -1.5294998 3 184 2.6429091 2 + 40 -0.8312820 3 185 2.7676702 2 + 41 -0.6719640 3 186 3.1310126 2 + 42 -0.6705609 3 187 3.6146760 2 + 43 -0.6286527 3 188 3.6700845 2 + 44 -0.6040541 3 189 3.6951752 2 + 45 -0.4865854 3 190 3.7773817 2 + 46 -0.6719640 4 191 3.8435645 2 + 47 -0.6286527 4 192 3.8617756 2 + 48 -0.4865854 4 193 4.1937814 2 + 49 0.0215929 1 194 4.6667265 2 + 50 0.0301174 1 195 4.7556348 2 + 51 0.0798189 1 196 0.0288270 3 + 52 0.0817280 1 197 0.0797339 3 + 53 0.0910229 1 198 0.0992499 3 + 54 0.1085417 1 199 0.1003210 3 + 55 0.1221762 1 200 0.1292155 3 + 56 0.1354649 1 201 0.1294060 3 + 57 0.1363017 1 202 0.1438539 3 + 58 0.1434473 1 203 0.1829005 3 + 59 0.1749736 1 204 0.2042087 3 + 60 0.1794857 1 205 0.2069403 3 + 61 0.2208467 1 206 0.2747345 3 + 62 0.2327582 1 207 0.3179104 3 + 63 0.2483755 1 208 0.3466143 3 + 64 0.2535423 1 209 0.3537678 3 + 65 0.2976044 1 210 0.3680585 3 + 66 0.3158704 1 211 0.4192772 3 + 67 0.3397159 1 212 0.5072198 3 + 68 0.3451714 1 213 0.5113170 3 + 69 0.3515574 1 214 0.5907854 3 + 70 0.3843602 1 215 0.6081136 3 + 71 0.4176014 1 216 0.6762525 3 + 72 0.4611054 1 217 0.7262388 3 + 73 0.4861412 1 218 0.7855186 3 + 74 0.5002679 1 219 0.7936741 3 + 75 0.5115822 1 220 0.8874831 3 + 76 0.5569476 1 221 0.9561278 3 + 77 0.5812369 1 222 1.1034285 3 + 78 0.6113106 1 223 1.1135670 3 + 79 0.6218365 1 224 1.1500305 3 + 80 0.6765523 1 225 1.2022356 3 + 81 0.6926225 1 226 1.2536658 3 + 82 0.7408165 1 227 1.2803384 3 + 83 0.7716243 1 228 1.3204711 3 + 84 0.8525087 1 229 1.3523530 3 + 85 0.8684545 1 230 1.3670839 3 + 86 0.9164432 1 231 1.4348470 3 + 87 0.9408689 1 232 1.4910374 3 + 88 0.9487272 1 233 1.6772292 3 + 89 1.0233886 1 234 1.7283380 3 + 90 1.0794947 1 235 1.7383379 3 + 91 1.0977865 1 236 1.7644911 3 + 92 1.1575063 1 237 1.8460384 3 + 93 1.1634772 1 238 1.9184821 3 + 94 1.1852454 1 239 2.0449840 3 + 95 1.2976554 1 240 2.1000413 3 + 96 1.3557386 1 241 2.1895304 3 + 97 1.3915635 1 242 2.3341020 3 + 98 1.4185060 1 243 2.7543086 3 + 99 1.4378442 1 244 2.8077116 3 + 100 1.4649960 1 245 2.9558105 3 + 101 1.5054416 1 246 3.2989796 3 + 102 1.5514581 1 247 3.6210068 3 + 103 1.5946905 1 248 3.6670269 3 + 104 1.6346212 1 249 3.7309758 3 + 105 1.6973463 1 250 3.7783231 3 + 106 1.7006852 1 251 3.8077841 3 + 107 1.7490535 1 252 4.1583914 3 + 108 1.8778753 1 253 4.3091440 3 + 109 1.8815815 1 254 4.9764799 3 + 110 1.9662636 1 255 0.0797339 4 + 111 2.0063301 1 256 0.0992499 4 + 112 2.1634051 1 257 0.1438539 4 + 113 2.2684732 1 258 0.1829005 4 + 114 2.3313434 1 259 0.2042087 4 + 115 2.3883575 1 260 0.3466143 4 + 116 2.4781600 1 261 0.3680585 4 + 117 2.5616357 1 262 0.4192772 4 + 118 2.7676702 1 263 0.4922876 4 + 119 2.9408730 1 264 0.5113170 4 + 120 3.1005663 1 265 0.6081136 4 + 121 3.1310126 1 266 0.7262388 4 + 122 3.1791097 1 267 0.7936741 4 + 123 3.2605490 1 268 0.9561278 4 + 124 3.6146760 1 269 1.1135670 4 + 125 3.6700845 1 270 1.1265887 4 + 126 3.6951752 1 271 1.2022356 4 + 127 3.7227274 1 272 1.2536658 4 + 128 3.7773817 1 273 1.2803384 4 + 129 3.8617756 1 274 1.3523530 4 + 130 3.9083666 1 275 1.4910374 4 + 131 4.1524245 1 276 1.6446799 4 + 132 4.1937814 1 277 1.6772292 4 + 133 4.2860495 1 278 1.7283380 4 + 134 4.6605009 1 279 1.7644911 4 + 135 4.7556348 1 280 1.8460384 4 + 136 4.9272042 1 281 2.0449840 4 + 137 0.0301174 2 282 2.1895304 4 + 138 0.0798189 2 283 2.8077116 4 + 139 0.1085417 2 284 3.5937450 4 + 140 0.1221762 2 285 3.6210068 4 + 141 0.1277116 2 286 3.6670269 4 + 142 0.1354649 2 287 3.7309758 4 + 143 0.1434473 2 288 3.8077841 4 + 144 0.1509497 2 289 4.3091440 4 + 145 0.1794857 2 +------------------------------------------------------------------------ + -261.37729695405136 -31.954420319211515 -27.429376940154537 -20.695530380596253 -20.672140044806611 -20.672139832966447 -11.419099692016259 -11.404071846750057 -11.404067236441717 -4.1383253786970275 -2.7144003957985010 -1.5295965334960220 -1.5071395816544007 -1.5069302668388314 -0.87065115276048310 -0.81199075028978274 -0.81110936896405661 -0.73295745628854969 -0.66872622837312745 -0.64687420237461413 -0.62613430405352499 -0.61043070792440146 -0.35228678647815648 -27.429376940155294 -20.672139832966671 -11.404067236441964 -2.7144003957970533 -1.5069302668388069 -0.81199075028983714 -0.66872622837327089 -0.64687420237442450 -0.63541738405827308 -0.62613430405348203 -0.35228678647772416 -27.440112700118739 -20.695531084460288 -11.419101981758388 -2.7272483531299345 -1.5294998411864029 -0.83128199197199892 -0.67196396743301601 -0.67056086537745319 -0.62865273650049547 -0.60405412735114639 -0.48658539991697480 -0.67196396743319853 -0.62865273650072850 -0.48658539991770572 2.1592859816116507E-002 3.0117397315236199E-002 7.9818935910719244E-002 8.1728004720269323E-002 9.1022883647556230E-002 0.10854168445604724 0.12217618921877244 0.13546491285106788 0.13630167094432130 0.14344733117981670 0.17497356407845535 0.17948574798533506 0.22084665530501674 0.23275816117312603 0.24837552425627824 0.25354232156689954 0.29760436305383664 0.31587039226781477 0.33971586275767940 0.34517142560706315 0.35155736096379786 0.38436022977700424 0.41760144718369341 0.46110540210266415 0.48614116550253988 0.50026792323130176 0.51158222303161516 0.55694756015156965 0.58123692710976937 0.61131057810442124 0.62183647976390122 0.67655225637330596 0.69262245745632145 0.74081650115530451 0.77162426374905246 0.85250871944811379 0.86845445904011664 0.91644316615841648 0.94086892207434081 0.94872715344741743 1.0233885620986121 1.0794947447487551 1.0977865031992249 1.1575063373967196 1.1634772027199576 1.1852454334242586 1.2976554374416680 1.3557385990610564 1.3915634629136313 1.4185060092192205 1.4378442032825900 1.4649960461997611 1.5054416451593164 1.5514580813974166 1.5946904668483648 1.6346212056904581 1.6973463233548021 1.7006851933754463 1.7490535194723640 1.8778752996646901 1.8815815216542149 1.9662636207059867 2.0063301075821602 2.1634051115443831 2.2684732130129381 2.3313434466648100 2.3883574522893523 2.4781599830948036 2.5616356708104506 2.7676701770321621 2.9408730089779156 3.1005662690267695 3.1310126018647884 3.1791096621938464 3.2605489609609837 3.6146759953019796 3.6700845022323225 3.6951752055657954 3.7227273565434138 3.7773816666366828 3.8617756490885808 3.9083666037662743 4.1524244588040506 4.1937814246343628 4.2860495444583044 4.6605008743689611 4.7556348294666986 4.9272041560223379 3.0117397314607313E-002 7.9818936047462888E-002 0.10854168446383260 0.12217618921759751 0.12771157204045425 0.13546491298095456 0.14344733118483263 0.15094966511370905 0.17948574804876713 0.23275816163696758 0.25354232187570275 0.31587039217157253 0.33971586279255639 0.35594573784958355 0.38436022981956441 0.46110540203812955 0.50026792403758569 0.55694756019576208 0.58123692708573238 0.61131057820394252 0.67624939125238148 0.69262245774158016 0.77162426375077364 0.85250871965530428 0.94086892207082251 1.0233885623515806 1.0320882515447920 1.0794947454270742 1.1634772027323252 1.1852454334199511 1.1915881190207691 1.2976554374666660 1.3915634632241707 1.4378442033933394 1.4649960464338341 1.5514580814916110 1.5664591933159717 1.6346212059745484 1.7006851934288587 1.7490535197541075 1.8764310922592002 1.8815815216235188 1.9662636212634010 2.0063301076515145 2.3313434499590349 2.3883574524702960 2.5616356717626889 2.6429091003508187 2.7676701782702247 3.1310126021206348 3.6146759953007273 3.6700845022459272 3.6951752056235097 3.7773816666519187 3.8435645113092143 3.8617756490979600 4.1937814249169794 4.6667265130433853 4.7556348294813438 2.8826972997925443E-002 7.9733883110409229E-002 9.9249890344666469E-002 0.10032097738054233 0.12921554315640923 0.12940603079001706 0.14385392433647287 0.18290051058226156 0.20420872163171341 0.20694028449049420 0.27473446278004332 0.31791038639423924 0.34661425529825479 0.35376780770570759 0.36805849134159080 0.41927721128794820 0.50721980703489256 0.51131698515745261 0.59078537606042414 0.60811359743318272 0.67625251403771758 0.72623877697539119 0.78551862809031114 0.79367406790971629 0.88748307745535149 0.95612784013501817 1.1034285216703188 1.1135670101045212 1.1500305223681331 1.2022356113231425 1.2536658445446176 1.2803383633123839 1.3204711207432525 1.3523530389290928 1.3670838772754772 1.4348470430985383 1.4910373507752936 1.6772292468076018 1.7283380237458872 1.7383379047322671 1.7644910757158203 1.8460384230831632 1.9184820701623788 2.0449839858603682 2.1000412745968542 2.1895303588213655 2.3341019784851724 2.7543086190271291 2.8077116387450149 2.9558104766817452 3.2989796233292701 3.6210067561801322 3.6670269212563142 3.7309757850655347 3.7783231110122730 3.8077840794268272 4.1583914011586742 4.3091439711806778 4.9764798922020939 7.9733883109802950E-002 9.9249890342972463E-002 0.14385392433649732 0.18290051058156684 0.20420872163082715 0.34661425530523210 0.36805849135594698 0.41927721130534312 0.49228758901339936 0.51131698516977353 0.60811359743432136 0.72623877698270445 0.79367406791378192 0.95612784014799190 1.1135670101254957 1.1265886721254166 1.2022356113255361 1.2536658445491540 1.2803383633136567 1.3523530389317950 1.4910373507830854 1.6446799240225254 1.6772292468082497 1.7283380237474706 1.7644910757168462 1.8460384230820892 2.0449839858617436 2.1895303588200927 2.8077116387439078 3.5937449622416220 3.6210067561809680 3.6670269212565221 3.7309757850657328 3.8077840794274351 4.3091439711834019 + @CHECKOUT-I, Total execution time (CPU/WALL): 771.35/ 113.01 seconds. +--executable xvtran finished with status 0 in 113.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 30517 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 106893321 + PPPH 85131008 + PPHH 16996455 + PHPH 8730902 + PHHH 3499758 + HHHH 182224 + + TOTAL 221433668 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.29/ 25.57 seconds. +--executable xintprc finished with status 0 in 25.78 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xfillfc + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.82/ 6.82 seconds. +--executable xfillfc finished with status 0 in 6.84 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xdens + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) density and intermediates are calculated. + The perturbed orbitals are chosen canonical. + The iterative expansion of D(ai) converged after 23 iterations. + ---------------------------------------------------------------------- + Natural orbital occupation numbers + ---------------------------------------------------------------------- + 2.00135 2.00116 2.00116 2.00026 2.00001 2.00001 2.00001 2.00001 + 2.00001 2.00001 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + 2.00000 2.00000 2.00000 1.98245 1.98225 1.98223 1.98223 1.98216 + 1.96279 1.96242 1.96236 1.96236 1.96190 1.95522 1.93869 1.93869 + 1.93854 1.93786 1.93786 1.93711 1.93711 1.93564 1.93142 1.93142 + 1.93098 1.93098 1.92798 1.91642 1.89786 1.89786 1.87652 1.87652 + 0.11932 0.11932 0.10715 0.10715 0.07963 0.07874 0.07554 0.07529 + 0.07529 0.06413 0.06413 0.02804 0.02658 0.02658 0.02616 0.02420 + 0.02276 0.02276 0.01990 0.01806 0.01806 0.01542 0.01302 0.01302 + 0.01252 0.01250 0.01226 0.01144 0.01144 0.01046 0.00951 0.00951 + 0.00928 0.00928 0.00884 0.00883 0.00877 0.00877 0.00861 0.00861 + 0.00822 0.00822 0.00819 0.00819 0.00776 0.00766 0.00763 0.00713 + 0.00678 0.00677 0.00677 0.00665 0.00665 0.00654 0.00654 0.00621 + 0.00621 0.00589 0.00589 0.00535 0.00526 0.00526 0.00520 0.00518 + 0.00518 0.00438 0.00422 0.00422 0.00411 0.00389 0.00389 0.00333 + 0.00333 0.00315 0.00306 0.00306 0.00297 0.00276 0.00256 0.00256 + 0.00249 0.00249 0.00232 0.00231 0.00231 0.00227 0.00213 0.00213 + 0.00204 0.00204 0.00199 0.00170 0.00155 0.00155 0.00151 0.00149 + 0.00149 0.00133 0.00133 0.00129 0.00127 0.00127 0.00126 0.00126 + 0.00121 0.00121 0.00104 0.00103 0.00101 0.00098 0.00098 0.00089 + 0.00089 0.00074 0.00074 0.00074 0.00074 0.00072 0.00070 0.00065 + 0.00065 0.00065 0.00065 0.00059 0.00059 0.00057 0.00055 0.00055 + 0.00055 0.00053 0.00050 0.00047 0.00046 0.00046 0.00045 0.00044 + 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00042 + 0.00041 0.00041 0.00040 0.00040 0.00037 0.00036 0.00036 0.00036 + 0.00035 0.00035 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 + 0.00026 0.00025 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 + 0.00022 0.00021 0.00021 0.00021 0.00021 0.00020 0.00018 0.00018 + 0.00015 0.00014 0.00014 0.00013 0.00012 0.00010 0.00010 0.00010 + 0.00010 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 + 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 + 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 + 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -.00000 -.00000 + -.00000 + Trace of density matrix : 96.0000000000. + ---------------------------------------------------------------------- + Density calculation successfully completed. + @CHECKOUT-I, Total execution time (CPU/WALL): 1240.16/ 142.07 seconds. +--executable xdens finished with status 0 in 142.29 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xanti + @GETMEM-I, Allocated 30517 MB of main memory. + CCSD(T) MO gammas will be sorted to Mulliken order. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.05/ 46.96 seconds. +--executable xanti finished with status 0 in 47.10 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xbcktrn + @GETMEM-I, Allocated 30517 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 1030.94/ 34.07 seconds. +--executable xbcktrn finished with status 0 in 34.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvdint + @GETMEM-I, Allocated 30517 MB of main memory. + One- and two-electron integral derivatives are calculated + for RHF-CC/MBPT gradients and dipole moments. + Spherical gaussians are used. + + Kinetic energy integral gradient + -------------------------------- + + FE#1 z 0.0000000001 + C #2 y -2.9582913782 + C #2 z 0.0000000000 + C #3 x -2.6054675332 + C #3 z -1.5042673815 + C #4 z 1.5042673814 + O #5 y 3.5056421439 + O #5 z 0.0000000000 + O #6 x 3.0073637753 + O #6 z 1.7363022850 + O #7 z -1.7363022851 + + + FE#1 0.0000000000 0.0000000000 0.0000000001 + C #2 1 0.0000000000 -1.4791456891 0.0000000000 + C #2 2 0.0000000000 1.4791456891 0.0000000000 + C #3 1 -1.3027337666 0.0000000000 -0.7521336908 + C #3 2 1.3027337666 0.0000000000 -0.7521336908 + C #4 0.0000000000 0.0000000000 1.5042673814 + O #5 1 0.0000000000 1.7528210720 0.0000000000 + O #5 2 0.0000000000 -1.7528210720 0.0000000000 + O #6 1 1.5036818877 0.0000000000 0.8681511425 + O #6 2 -1.5036818877 0.0000000000 0.8681511425 + O #7 0.0000000000 0.0000000000 -1.7363022851 + + + + Nuclear attraction integral gradient + ------------------------------------ + + FE#1 z -0.0000000077 + C #2 y 2.1332125221 + C #2 z -0.0000000072 + C #3 x 0.9057560319 + C #3 z 0.5229384839 + C #4 z -0.5229384676 + O #5 y -122.4245018574 + O #5 z 0.0000000003 + O #6 x -105.3495732379 + O #6 z -60.8236044614 + O #7 z 60.8236044596 + + + FE#1 0.0000000000 0.0000000000 -0.0000000077 + C #2 1 0.0000000000 1.0666062611 -0.0000000036 + C #2 2 0.0000000000 -1.0666062611 -0.0000000036 + C #3 1 0.4528780159 0.0000000000 0.2614692419 + C #3 2 -0.4528780159 0.0000000000 0.2614692419 + C #4 0.0000000000 0.0000000000 -0.5229384676 + O #5 1 0.0000000000 -61.2122509287 0.0000000001 + O #5 2 0.0000000000 61.2122509287 0.0000000001 + O #6 1 -52.6747866190 0.0000000000 -30.4118022307 + O #6 2 52.6747866190 0.0000000000 -30.4118022307 + O #7 0.0000000000 0.0000000000 60.8236044596 + + + + Reorthonormalization gradient + ----------------------------- + + FE#1 z 0.0000000004 + C #2 y -2.2614413440 + C #2 z -0.0000000000 + C #3 x -1.8990596161 + C #3 z -1.0964225803 + C #4 z 1.0964225798 + O #5 y 1.6184012879 + O #5 z 0.0000000000 + O #6 x 1.4237853933 + O #6 z 0.8220228799 + O #7 z -0.8220228798 + + + FE#1 0.0000000000 0.0000000000 0.0000000004 + C #2 1 0.0000000000 -1.1307206720 -0.0000000000 + C #2 2 0.0000000000 1.1307206720 -0.0000000000 + C #3 1 -0.9495298081 0.0000000000 -0.5482112901 + C #3 2 0.9495298081 0.0000000000 -0.5482112901 + C #4 0.0000000000 0.0000000000 1.0964225798 + O #5 1 0.0000000000 0.8092006440 0.0000000000 + O #5 2 0.0000000000 -0.8092006440 0.0000000000 + O #6 1 0.7118926966 0.0000000000 0.4110114399 + O #6 2 -0.7118926966 0.0000000000 0.4110114399 + O #7 0.0000000000 0.0000000000 -0.8220228798 + + + + Electronic contributions to dipole moment + ----------------------------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + Evaluation of 1e integral derivatives required 3.44 seconds. + Evaluation of 2el integral derivatives + + Two-electron integral gradient + ------------------------------ + + FE#1 z 0.0000000072 + C #2 y -15.7370869533 + C #2 z 0.0000000072 + C #3 x -12.6848985760 + C #3 z -7.3236296031 + C #4 z 7.3236295873 + O #5 y 71.9937186193 + O #5 z -0.0000000003 + O #6 x 62.0959414100 + O #6 z 35.8511084825 + O #7 z -35.8511084808 + + + FE#1 0.0000000000 0.0000000000 0.0000000072 + C #2 1 0.0000000000 -7.8685434767 0.0000000036 + C #2 2 0.0000000000 7.8685434767 0.0000000036 + C #3 1 -6.3424492880 0.0000000000 -3.6618148015 + C #3 2 6.3424492880 0.0000000000 -3.6618148015 + C #4 0.0000000000 0.0000000000 7.3236295873 + O #5 1 0.0000000000 35.9968593096 -0.0000000002 + O #5 2 0.0000000000 -35.9968593096 -0.0000000002 + O #6 1 31.0479707050 0.0000000000 17.9255542412 + O #6 2 -31.0479707050 0.0000000000 17.9255542412 + O #7 0.0000000000 0.0000000000 -35.8511084808 + + + Evaluation of 2e integral derivatives required 4186.05 seconds. + + Molecular gradient + ------------------ + + FE#1 z -0.0000000000 + C #2 y 0.0000136418 + C #2 z 0.0000000000 + C #3 x -0.0000088317 + C #3 z -0.0000050990 + C #4 z 0.0000050990 + O #5 y -0.0000202492 + O #5 z 0.0000000000 + O #6 x 0.0000007290 + O #6 z 0.0000004209 + O #7 z -0.0000004209 + + + FE#1 0.0000000000 0.0000000000 -0.0000000000 + C #2 1 0.0000000000 0.0000068209 0.0000000000 + C #2 2 0.0000000000 -0.0000068209 0.0000000000 + C #3 1 -0.0000044158 0.0000000000 -0.0000025495 + C #3 2 0.0000044158 0.0000000000 -0.0000025495 + C #4 0.0000000000 0.0000000000 0.0000050990 + O #5 1 0.0000000000 -0.0000101246 0.0000000000 + O #5 2 0.0000000000 0.0000101246 0.0000000000 + O #6 1 0.0000003645 0.0000000000 0.0000002104 + O #6 2 -0.0000003645 0.0000000000 0.0000002104 + O #7 0.0000000000 0.0000000000 -0.0000004209 + + + Molecular gradient norm 0.270E-04 + + Total dipole moment + ------------------- + + au Debye + + z -0.00000000 -0.00000000 + + Conversion factor used: 1 a.u. = 2.54174691 Debye + + + @CHECKOUT-I, Total execution time (CPU/WALL): 4189.46/ 209.86 seconds. +--executable xvdint finished with status 0 in 210.14 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xjoda + JODA beginning optimization cycle # 11. + Retrieving information from last optimization cycle. + igrd and ihes are 0 -1 + gradient from JOBARC + 0.000000000000000 0.000000000000000 -0.000000000001961 + 0.000000000000000 0.000006820903214 0.000000000000077 + 0.000000000000000 -0.000006820903214 0.000000000000077 + -0.000004415837599 0.000000000000000 -0.000002549485055 + 0.000004415837599 0.000000000000000 -0.000002549485055 + 0.000000000000000 0.000000000000000 0.000005098971040 + 0.000000000000000 -0.000010124606745 0.000000000000010 + 0.000000000000000 0.000010124606745 0.000000000000010 + 0.000000364489577 0.000000000000000 0.000000210438410 + -0.000000364489577 0.000000000000000 0.000000210438410 + 0.000000000000000 0.000000000000000 -0.000000420875960 + + Internal coordinate energy gradients (atomic units): + R dV/dR + [rFeCA] 3.441628975259714 -0.000006820903214 + [rFeCE] 3.445423371834338 0.000005098970392 + [a90 ] 1.570796326794897 0.000000000000045 + [rFeCE] 3.445423371834338 0.000005098970392 + [a120 ] 2.094395102393195 0.000000000000579 + [dn90 ] -1.570796326794897 0.000000000000168 + [rFeCE] 3.445423371834338 0.000005098970392 + [a120 ] 2.094395102393195 0.000000000000579 + [d90 ] 1.570796326794897 -0.000000000000023 + [rFeCA] 3.441628975259714 -0.000006820903214 + [a90 ] 1.570796326794897 0.000000000000045 + [dn90 ] -1.570796326794897 0.000000000000168 + [rFeOA] 5.628130528165944 0.000010124606745 + [a90 ] 1.570796326794897 0.000000000000045 + [d90 ] 1.570796326794897 -0.000000000000023 + [rFeOA] 5.628130528165944 0.000010124606745 + [a90 ] 1.570796326794897 0.000000000000045 + [dn90 ] -1.570796326794897 0.000000000000168 + [rFeOE] 5.637382126259652 -0.000000420876279 + [a90 ] 1.570796326794897 0.000000000000045 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.637382126259652 -0.000000420876279 + [a90 ] 1.570796326794897 0.000000000000045 + [d0 ] 0.000000000000000 0.000000000000000 + [rFeOE] 5.637382126259652 -0.000000420876279 + [a90 ] 1.570796326794897 0.000000000000045 + [d0 ] -0.000000000000000 0.000000000000000 + 10 -1 0 **** + Hessian from cycle 10 read. + BFGS update using last two gradients and previous step. + Optimization cycle 11. Updating structure with Newton-Raphson step. + @EFOL-I, Current internal coordinate Hessian written to FCMINT. + There are 4 independent internal coordinates which will be optimized. + Hessian matrix in totally symmetric symmetry coordinates: + rFeCA rFeCE rFeOA rFeOE + rFeCA 1.218367 0.059533 -1.071223 -0.059761 + rFeCE 0.059533 1.248821 -0.037402 -1.074974 + rFeOA -1.071223 -0.037402 1.171912 0.027305 + rFeOE -0.059761 -1.074974 0.027305 1.101431 + The eigenvectors of the Hessian matrix: + 1 2 3 4 + rFeCA 0.153398 0.682706 0.479841 0.529276 + rFeCE 0.663848 -0.158928 -0.535096 0.497716 + rFeOA 0.157704 0.696678 -0.482645 -0.506777 + rFeOE 0.714776 -0.152622 0.500479 -0.464029 + The eigenvalues of the Hessian matrix: + 0.09625 0.12472 2.16713 2.35243 + Gradients along Hessian eigenvectors: + 0.00001 0.00000 -0.00002 -0.00001 + There are 0 negative eigenvalues. + Summary of Optimization Cycle: + The maximum unscaled step is: 0.00004. + Scale factor set to: 1.00000. + Forces are in hartree/bohr and hartree/radian. + Parameter values are in Angstroms and degrees. +-------------------------------------------------------------------------- + Parameter dV/dR Step Rold Rnew +-------------------------------------------------------------------------- + rFeCA -0.0000068209 -0.0000059258 1.8212316131 1.8212256873 + rFeCE 0.0000050990 -0.0000128416 1.8232395213 1.8232266798 + rFeOA 0.0000101246 -0.0000101369 2.9782784008 2.9782682640 + rFeOE -0.0000004209 -0.0000123882 2.9831741357 2.9831617475 +-------------------------------------------------------------------------- + Minimum force: 0.000000421 / RMS force: 0.000006618 +-------------------------------------------------------------------------------- + RMS gradient is below .10000E-04. + Convergence criterion satisfied. Optimization completed. +-------------------------------------------------------------------------------- + Interatomic distance matrix (Angstroms) + + FE C C C C + [ 1] [ 2] [ 3] [ 4] [ 5] + FE [ 1] 0.00000 + C [ 2] 1.82123 0.00000 + C [ 3] 1.82324 2.57703 0.00000 + C [ 4] 1.82324 2.57703 3.15794 0.00000 + C [ 5] 1.82324 2.57703 3.15794 3.15794 0.00000 + C [ 6] 1.82123 3.64246 2.57703 2.57703 2.57703 + O [ 7] 2.97828 1.15705 3.49204 3.49204 3.49204 + O [ 8] 2.97828 4.79951 3.49204 3.49204 3.49204 + O [ 9] 2.98317 3.49517 1.15993 4.20269 4.20269 + O [10] 2.98317 3.49517 4.20269 1.15993 4.20269 + O [11] 2.98317 3.49517 4.20269 4.20269 1.15993 + + C O O O O + [ 6] [ 7] [ 8] [ 9] [10] + C [ 6] 0.00000 + O [ 7] 4.79951 0.00000 + O [ 8] 1.15705 5.95656 0.00000 + O [ 9] 3.49517 4.21538 4.21538 0.00000 + O [10] 3.49517 4.21538 4.21538 5.16701 0.00000 + O [11] 3.49517 4.21538 4.21538 5.16701 5.16701 + + O + [11] + O [11] 0.00000 + @EFOL-I, Writing out completion flag to disk + +******************************************************************************** +* Final ZMATnew file * +******************************************************************************** +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCA= 1.821225687349705 +rFeCE= 1.823226679765100 +a90 = 90.000000000000000 +a120 = 119.999999999999986 +dn90 = -90.000000000000000 +d90 = 90.000000000000000 +rFeOA= 2.978268263983391 +rFeOE= 2.983161747474852 +d0 = 0.000000000000000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 100 + SCF_CONV = 8 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + +******************************************************************************** +--executable xjoda finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xvprop + @GETMEM-I, Allocated 30517 MB of main memory. + Property integrals will be calculated. + -------------------------------------------------------------- + Property evaluated at + Property type X Y Z + -------------------------------------------------------------- + Dipole moment ---- ---- ---- + Quadrupole moment ---- ---- ---- + Octopole moment ---- ---- ---- + Relativisitic corr. ---- ---- ---- + Second moment 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 0.0000000 0.0000000 + Electron density 0.0000000 -3.4416290 -0.0000000 + Electron density 0.0000000 3.4416290 -0.0000000 + Electron density -2.9838242 0.0000000 -1.7227117 + Electron density 2.9838242 0.0000000 -1.7227117 + Electron density 0.0000000 -0.0000000 3.4454234 + Electron density 0.0000000 -5.6281305 -0.0000000 + Electron density 0.0000000 5.6281305 -0.0000000 + Electron density -4.8821161 -0.0000000 -2.8186911 + Electron density 4.8821161 -0.0000000 -2.8186911 + Electron density 0.0000000 -0.0000000 5.6373821 + Field gradient 0.0000000 0.0000000 0.0000000 + Field gradient 0.0000000 -3.4416290 -0.0000000 + Field gradient 0.0000000 3.4416290 -0.0000000 + Field gradient -2.9838242 0.0000000 -1.7227117 + Field gradient 2.9838242 0.0000000 -1.7227117 + Field gradient 0.0000000 -0.0000000 3.4454234 + Field gradient 0.0000000 -5.6281305 -0.0000000 + Field gradient 0.0000000 5.6281305 -0.0000000 + Field gradient -4.8821161 -0.0000000 -2.8186911 + Field gradient 4.8821161 -0.0000000 -2.8186911 + Field gradient 0.0000000 -0.0000000 5.6373821 + Potential 0.0000000 0.0000000 0.0000000 + Potential 0.0000000 -3.4416290 -0.0000000 + Potential 0.0000000 3.4416290 -0.0000000 + Potential -2.9838242 0.0000000 -1.7227117 + Potential 2.9838242 0.0000000 -1.7227117 + Potential 0.0000000 -0.0000000 3.4454234 + Potential 0.0000000 -5.6281305 -0.0000000 + Potential 0.0000000 5.6281305 -0.0000000 + Potential -4.8821161 -0.0000000 -2.8186911 + Potential 4.8821161 -0.0000000 -2.8186911 + Potential 0.0000000 -0.0000000 5.6373821 + -------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 10.77/ 9.88 seconds. +--executable xvprop finished with status 0 in 9.91 seconds (walltime). + --invoking executable-- +/opt/cfour/2.1/bin/xprops + occupation vector 23 + @DRVPRP-I, Properties computed from the SCF density matrix follow. + Components of electric dipole moment + X = 0.0000000000 Y = -0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 543.9853954416 YY = 702.5682520586 ZZ = 543.9853954417 + XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = -1.0845542730 YY = 2.1691085461 ZZ = -1.0845542731 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -56.8009073135 + XXY = -0.0000000000 XXZ = 56.8009073136 XYY = -0.0000000000 + YYZ = -0.0000000001 XZZ = -0.0000000000 YZZ = 0.0000000000 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 27.0174843079 p**4 = -36.1331151377 Total = -9.1156308298 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.7939620760 + 6 121.7939620760 + 3 121.6857395932 + 5 121.6857395932 + 4 121.6857395932 + 7 297.8999328999 + 8 297.8999328999 + 9 297.8883635545 + 11 297.8883635545 + 10 297.8883635545 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = -0.6636169432 YY = 1.3272338911 ZZ = -0.6636169442 + XY = -0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = 0.5007782362 YY = -1.0015564724 ZZ = 0.5007782362 + XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = 0.5007782362 YY = -1.0015564724 ZZ = 0.5007782362 + XY = -0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = -0.5972582855 YY = 0.5185056205 ZZ = 0.0787526650 + XY = -0.0000000000 XZ = -0.5854426563 YZ = -0.0000000000 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.5972582855 YY = 0.5185056205 ZZ = 0.0787526650 + XY = 0.0000000000 XZ = 0.5854426563 YZ = -0.0000000000 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.4167581402 YY = 0.5185056205 ZZ = -0.9352637606 + XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.0879173612 YY = -0.1758347223 ZZ = 0.0879173612 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.0879173612 YY = -0.1758347223 ZZ = 0.0879173612 + XY = -0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1519273888 YY = 0.3560766855 ZZ = -0.2041492966 + XY = -0.0000000000 XZ = 0.0452254988 YZ = -0.0000000000 + Z-matrix center 11: + Atomic charge is 8 + XX = -0.1519273888 YY = 0.3560766855 ZZ = -0.2041492966 + XY = 0.0000000000 XZ = -0.0452254988 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.2302602505 YY = 0.3560766855 ZZ = -0.1258164348 + XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6574709820 + 2 -14.5810476583 + 6 -14.5810476583 + 3 -14.5913506101 + 5 -14.5913506101 + 4 -14.5913506101 + 7 -22.2108006295 + 8 -22.2108006295 + 9 -22.2339714104 + 11 -22.2339714104 + 10 -22.2339714104 + @DRVPRP-I, Properties computed from the correlated density matrix follow. + Components of electric dipole moment + X = 0.0000000000 Y = -0.0000000000 Z = -0.0000000000 + Components of second moment + XX = 542.6257231658 YY = 701.8618357754 ZZ = 542.6257231659 + XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Components of electric quadrupole moment + XX = -0.7579262766 YY = 1.5158525535 ZZ = -0.7579262768 + XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000 + Components of electric octopole moment + XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -38.4224742315 + XXY = -0.0000000000 XXZ = 38.4224742316 XYY = -0.0000000000 + YYZ = -0.0000000001 XZZ = -0.0000000000 YZZ = -0.0000000000 + XYZ = 0.0000000000 + Relativistic correction to the energy + Darwin = 27.0176021491 p**4 = -36.1345203356 Total = -9.1169181865 + Charge densities at atomic centers + Z-matrix Charge + center Density + 1 *************** + 2 121.5010162092 + 6 121.5010162092 + 3 121.4914987307 + 5 121.4914987307 + 4 121.4914987307 + 7 297.8641265500 + 8 297.8641265500 + 9 297.8691080066 + 11 297.8691080066 + 10 297.8691080066 + Electric field gradient at atomic centers + Z-matrix center 1: + Atomic charge is 26 + XX = -0.7437538720 YY = 1.4875077489 ZZ = -0.7437538732 + XY = -0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 2: + Atomic charge is 6 + XX = 0.3270692553 YY = -0.6541385107 ZZ = 0.3270692553 + XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 6: + Atomic charge is 6 + XX = 0.3270692553 YY = -0.6541385107 ZZ = 0.3270692553 + XY = -0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 3: + Atomic charge is 6 + XX = -0.4154781612 YY = 0.3732151268 ZZ = 0.0422630344 + XY = -0.0000000000 XZ = -0.3964155038 YZ = -0.0000000000 + Z-matrix center 5: + Atomic charge is 6 + XX = -0.4154781612 YY = 0.3732151268 ZZ = 0.0422630344 + XY = 0.0000000000 XZ = 0.3964155038 YZ = -0.0000000000 + Z-matrix center 4: + Atomic charge is 6 + XX = 0.2711336323 YY = 0.3732151268 ZZ = -0.6443487591 + XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 7: + Atomic charge is 8 + XX = 0.0542401494 YY = -0.1084802988 ZZ = 0.0542401494 + XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Z-matrix center 8: + Atomic charge is 8 + XX = 0.0542401494 YY = -0.1084802988 ZZ = 0.0542401494 + XY = -0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 + Z-matrix center 9: + Atomic charge is 8 + XX = -0.1207371638 YY = 0.2176407178 ZZ = -0.0969035539 + XY = -0.0000000000 XZ = -0.0206405116 YZ = -0.0000000000 + Z-matrix center 11: + Atomic charge is 8 + XX = -0.1207371638 YY = 0.2176407178 ZZ = -0.0969035539 + XY = 0.0000000000 XZ = 0.0206405116 YZ = -0.0000000000 + Z-matrix center 10: + Atomic charge is 8 + XX = -0.0849867490 YY = 0.2176407178 ZZ = -0.1326539687 + XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.0000000000 + Electrostatic potential at atomic centers + Z-matrix Potential + center [<1/r>] + 1 -115.6447994469 + 2 -14.6099319331 + 6 -14.6099319331 + 3 -14.6237412671 + 5 -14.6237412671 + 4 -14.6237412671 + 7 -22.2000270563 + 8 -22.2000270563 + 9 -22.2138342024 + 11 -22.2138342024 + 10 -22.2138342024 + + Mulliken population analysis of SCF density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99996401 + 1 S 1.99925922 + 1 S 2.06221410 + 1 S 0.64221503 + 1 S 0.00463249 + 1 S 0.12642618 + 1 S -0.02833540 + 1 P 1.99984431 + 1 P 2.05080460 + 1 P 0.35096788 + 1 P -0.22667260 + 1 P 0.31571550 + 1 P 0.00029133 + 1 P 2.00003248 + 1 P 2.01050635 + 1 P 0.88791008 + 1 P -1.39581763 + 1 P 0.38430198 + 1 P 0.00344714 + 1 P 1.99984431 + 1 P 2.05080460 + 1 P 0.35096788 + 1 P -0.22667260 + 1 P 0.31571550 + 1 P 0.00029133 + 1 D 0.78174569 + 1 D 0.01864819 + 1 D -0.07786646 + 1 D -0.01535796 + 1 D 1.76167139 + 1 D 0.00684907 + 1 D -0.03023752 + 1 D -0.04557391 + 1 D 1.42873561 + 1 D 0.01940952 + 1 D -0.10348928 + 1 D -0.02355569 + 1 D 0.26951153 + 1 D 0.03577373 + 1 D -0.10448727 + 1 D -0.01432045 + 1 D 1.76167139 + 1 D 0.00684907 + 1 D -0.03023752 + 1 D -0.04557391 + 1 D 0.78174569 + 1 D 0.01864819 + 1 D -0.07786646 + 1 D -0.01535796 + 1 F 0.00016456 + 1 F 0.00585567 + 1 F 0.00080091 + 1 F 0.00832138 + 1 F 0.00135878 + 1 F 0.00692813 + 1 F 0.00073398 + 1 F 0.00962061 + 1 F 0.00009256 + 1 F 0.00394275 + 1 F 0.00012668 + 1 F 0.01275670 + 1 F 0.00100617 + 1 F 0.00846667 + 1 F 0.00073398 + 1 F 0.00962061 + 1 F 0.00080091 + 1 F 0.00832138 + 1 F 0.00057526 + 1 F 0.00391281 + 2 S 2.00682600 + 6 S 2.00682600 + 2 S 1.66266756 + 6 S 1.66266756 + 2 S -0.04878646 + 6 S -0.04878646 + 2 S -0.00600833 + 6 S -0.00600833 + 2 P 0.62599668 + 6 P 0.62599668 + 2 P -0.13085704 + 6 P -0.13085704 + 2 P 0.01610585 + 6 P 0.01610585 + 2 P 1.23327179 + 6 P 1.23327179 + 2 P -0.35186535 + 6 P -0.35186535 + 2 P -0.02333661 + 6 P -0.02333661 + 2 P 0.62599668 + 6 P 0.62599668 + 2 P -0.13085704 + 6 P -0.13085704 + 2 P 0.01610585 + 6 P 0.01610585 + 2 D 0.00620304 + 6 D 0.00620304 + 2 D -0.00360828 + 6 D -0.00360828 + 2 D 0.05623352 + 6 D 0.05623352 + 2 D 0.01377977 + 6 D 0.01377977 + 2 D 0.00066264 + 6 D 0.00066264 + 2 D 0.00325959 + 6 D 0.00325959 + 2 D 0.02348686 + 6 D 0.02348686 + 2 D -0.02095229 + 6 D -0.02095229 + 2 D 0.05623352 + 6 D 0.05623352 + 2 D 0.01377977 + 6 D 0.01377977 + 2 D 0.00620304 + 6 D 0.00620304 + 2 D -0.00360828 + 6 D -0.00360828 + 3 S 2.00659901 + 5 S 2.00659901 + 3 S 1.65043426 + 5 S 1.65043426 + 3 S -0.09546731 + 5 S -0.09546731 + 3 S -0.14642932 + 5 S -0.14642932 + 3 P 1.08260246 + 5 P 1.08260246 + 3 P -0.30442307 + 5 P -0.30442307 + 3 P -0.00995045 + 5 P -0.00995045 + 3 P 0.61105718 + 5 P 0.61105718 + 3 P -0.12061175 + 5 P -0.12061175 + 3 P -0.01088522 + 5 P -0.01088522 + 3 P 0.81430409 + 5 P 0.81430409 + 3 P -0.15723144 + 5 P -0.15723144 + 3 P 0.00379685 + 5 P 0.00379685 + 3 D 0.03377336 + 5 D 0.03377336 + 3 D 0.00228461 + 5 D 0.00228461 + 3 D 0.03988429 + 5 D 0.03988429 + 3 D -0.00508910 + 5 D -0.00508910 + 3 D 0.03914820 + 5 D 0.03914820 + 3 D -0.01105736 + 5 D -0.01105736 + 3 D 0.00664323 + 5 D 0.00664323 + 3 D -0.00492789 + 5 D -0.00492789 + 3 D 0.01357015 + 5 D 0.01357015 + 3 D -0.00118700 + 5 D -0.00118700 + 3 D 0.02371075 + 5 D 0.02371075 + 3 D 0.01174650 + 5 D 0.01174650 + 4 S 2.00659901 + 4 S 1.65043426 + 4 S -0.09546731 + 4 S -0.14642932 + 4 P 0.68015490 + 4 P -0.08363562 + 4 P 0.01067050 + 4 P 0.61105718 + 4 P -0.12061175 + 4 P -0.01088522 + 4 P 1.21675165 + 4 P -0.37801889 + 4 P -0.01682409 + 4 D 0.00741872 + 4 D -0.00418687 + 4 D 0.00041307 + 4 D 0.00076405 + 4 D 0.06166965 + 4 D 0.03027127 + 4 D 0.00664323 + 4 D -0.00492789 + 4 D 0.05304136 + 4 D -0.00704015 + 4 D 0.02754394 + 4 D -0.02311064 + 7 S 2.00295330 + 8 S 2.00295330 + 7 S 1.84338816 + 8 S 1.84338816 + 7 S 0.00199132 + 8 S 0.00199132 + 7 S 0.10105045 + 8 S 0.10105045 + 7 P 1.50050441 + 8 P 1.50050441 + 7 P 0.01797422 + 8 P 0.01797422 + 7 P 0.01846366 + 8 P 0.01846366 + 7 P 1.53441736 + 8 P 1.53441736 + 7 P -0.22215961 + 8 P -0.22215961 + 7 P -0.01009093 + 8 P -0.01009093 + 7 P 1.50050441 + 8 P 1.50050441 + 7 P 0.01797422 + 8 P 0.01797422 + 7 P 0.01846366 + 8 P 0.01846366 + 7 D 0.00178337 + 8 D 0.00178337 + 7 D 0.00043342 + 8 D 0.00043342 + 7 D 0.00637779 + 8 D 0.00637779 + 7 D 0.01342454 + 8 D 0.01342454 + 7 D 0.00000153 + 8 D 0.00000153 + 7 D -0.00005174 + 8 D -0.00005174 + 7 D 0.00713044 + 8 D 0.00713044 + 7 D 0.00183718 + 8 D 0.00183718 + 7 D 0.00637779 + 8 D 0.00637779 + 7 D 0.01342454 + 8 D 0.01342454 + 7 D 0.00178337 + 8 D 0.00178337 + 7 D 0.00043342 + 8 D 0.00043342 + 9 S 2.00300684 + 11 S 2.00300684 + 9 S 1.83723137 + 11 S 1.83723137 + 9 S 0.01925187 + 11 S 0.01925187 + 9 S 0.13724623 + 11 S 0.13724623 + 9 P 1.53443557 + 11 P 1.53443557 + 9 P -0.15600045 + 11 P -0.15600045 + 9 P 0.00018920 + 11 P 0.00018920 + 9 P 1.46462738 + 11 P 1.46462738 + 9 P 0.02935013 + 11 P 0.02935013 + 9 P 0.03925194 + 11 P 0.03925194 + 9 P 1.54387945 + 11 P 1.54387945 + 9 P -0.03755178 + 11 P -0.03755178 + 9 P 0.02058800 + 11 P 0.02058800 + 9 D 0.00501690 + 11 D 0.00501690 + 9 D 0.00531036 + 11 D 0.00531036 + 9 D 0.00476351 + 11 D 0.00476351 + 9 D 0.01061780 + 11 D 0.01061780 + 9 D 0.00749778 + 11 D 0.00749778 + 9 D 0.00440073 + 11 D 0.00440073 + 9 D 0.00175316 + 11 D 0.00175316 + 9 D 0.00027269 + 11 D 0.00027269 + 9 D 0.00158811 + 11 D 0.00158811 + 9 D 0.00353044 + 11 D 0.00353044 + 9 D 0.00237073 + 11 D 0.00237073 + 9 D 0.00481740 + 11 D 0.00481740 + 10 S 2.00300684 + 10 S 1.83723137 + 10 S 0.01925187 + 10 S 0.13724623 + 10 P 1.54860139 + 10 P 0.02167255 + 10 P 0.03078740 + 10 P 1.46462738 + 10 P 0.02935013 + 10 P 0.03925194 + 10 P 1.52971364 + 10 P -0.21522479 + 10 P -0.01001020 + 10 D 0.00178770 + 10 D 0.00037790 + 10 D 0.00000041 + 10 D -0.00001324 + 10 D 0.00601767 + 10 D 0.01278676 + 10 D 0.00175316 + 10 D 0.00027269 + 10 D 0.00635120 + 10 D 0.01416147 + 10 D 0.00708003 + 10 D 0.00136382 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.07013325 + 2 5.64693246 + 6 5.64693246 + 3 5.47229504 + 5 5.47229504 + 4 5.47229505 + 7 8.37839031 + 8 8.37839031 + 9 8.48744536 + 11 8.48744536 + 10 8.48744536 + ------------------------------------------------------- + + Mulliken population analysis of CCSD(T) density. + Total density is analyzed. + + Population analysis by orbitals. + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 S 1.99997441 + 1 S 1.99943898 + 1 S 2.05062432 + 1 S 0.77134590 + 1 S 0.02302373 + 1 S 0.17619604 + 1 S -0.02591536 + 1 P 1.99990494 + 1 P 2.04684239 + 1 P 0.49497068 + 1 P -0.35642807 + 1 P 0.33286219 + 1 P 0.00044229 + 1 P 2.00001601 + 1 P 2.00366953 + 1 P 0.97768485 + 1 P -1.35527554 + 1 P 0.43104304 + 1 P 0.00242879 + 1 P 1.99990494 + 1 P 2.04684239 + 1 P 0.49497068 + 1 P -0.35642807 + 1 P 0.33286219 + 1 P 0.00044229 + 1 D 0.82324091 + 1 D 0.02171009 + 1 D -0.07383836 + 1 D -0.01130118 + 1 D 1.49161080 + 1 D 0.03293157 + 1 D -0.02739933 + 1 D -0.03891144 + 1 D 1.39499156 + 1 D 0.03259923 + 1 D -0.10092068 + 1 D -0.01952544 + 1 D 0.50298053 + 1 D 0.02164191 + 1 D -0.09351209 + 1 D -0.00615383 + 1 D 1.49161080 + 1 D 0.03293157 + 1 D -0.02739933 + 1 D -0.03891144 + 1 D 0.82324091 + 1 D 0.02171009 + 1 D -0.07383836 + 1 D -0.01130118 + 1 F 0.00132176 + 1 F 0.00799012 + 1 F 0.00289347 + 1 F 0.01054071 + 1 F 0.00352188 + 1 F 0.00835036 + 1 F 0.00265903 + 1 F 0.01360887 + 1 F 0.00318033 + 1 F 0.00823858 + 1 F 0.00263577 + 1 F 0.01716593 + 1 F 0.00173774 + 1 F 0.00856189 + 1 F 0.00265903 + 1 F 0.01360887 + 1 F 0.00289347 + 1 F 0.01054071 + 1 F 0.00161713 + 1 F 0.00505160 + 2 S 2.00735043 + 6 S 2.00735043 + 2 S 1.58167725 + 6 S 1.58167725 + 2 S -0.09942360 + 6 S -0.09942360 + 2 S -0.08693207 + 6 S -0.08693207 + 2 P 0.76621385 + 6 P 0.76621385 + 2 P -0.13447413 + 6 P -0.13447413 + 2 P 0.01518945 + 6 P 0.01518945 + 2 P 1.14876017 + 6 P 1.14876017 + 2 P -0.33254336 + 6 P -0.33254336 + 2 P -0.02338944 + 6 P -0.02338944 + 2 P 0.76621385 + 6 P 0.76621385 + 2 P -0.13447413 + 6 P -0.13447413 + 2 P 0.01518945 + 6 P 0.01518945 + 2 D 0.00830326 + 6 D 0.00830326 + 2 D -0.00115954 + 6 D -0.00115954 + 2 D 0.05645672 + 6 D 0.05645672 + 2 D 0.02637549 + 6 D 0.02637549 + 2 D 0.00396530 + 6 D 0.00396530 + 2 D 0.00444537 + 6 D 0.00444537 + 2 D 0.02528243 + 6 D 0.02528243 + 2 D -0.01352892 + 6 D -0.01352892 + 2 D 0.05645672 + 6 D 0.05645672 + 2 D 0.02637549 + 6 D 0.02637549 + 2 D 0.00830326 + 6 D 0.00830326 + 2 D -0.00115954 + 6 D -0.00115954 + 3 S 2.00720566 + 5 S 2.00720566 + 3 S 1.59436722 + 5 S 1.59436722 + 3 S -0.11154622 + 5 S -0.11154622 + 3 S -0.16950674 + 5 S -0.16950674 + 3 P 1.06061419 + 5 P 1.06061419 + 3 P -0.29274618 + 5 P -0.29274618 + 3 P -0.01073765 + 5 P -0.01073765 + 3 P 0.73276571 + 5 P 0.73276571 + 3 P -0.12542327 + 5 P -0.12542327 + 3 P -0.01197792 + 5 P -0.01197792 + 3 P 0.88449891 + 5 P 0.88449891 + 3 P -0.16169581 + 5 P -0.16169581 + 3 P 0.00880553 + 5 P 0.00880553 + 3 D 0.03279345 + 5 D 0.03279345 + 3 D 0.00354613 + 5 D 0.00354613 + 3 D 0.04130062 + 5 D 0.04130062 + 3 D 0.00873348 + 5 D 0.00873348 + 3 D 0.03938019 + 5 D 0.03938019 + 3 D -0.00631913 + 5 D -0.00631913 + 3 D 0.00889760 + 5 D 0.00889760 + 3 D -0.00274943 + 5 D -0.00274943 + 3 D 0.01636165 + 5 D 0.01636165 + 3 D 0.00470535 + 5 D 0.00470535 + 3 D 0.02302935 + 5 D 0.02302935 + 3 D 0.01067536 + 5 D 0.01067536 + 4 S 2.00720566 + 4 S 1.59436722 + 4 S -0.11154622 + 4 S -0.16950674 + 4 P 0.79644127 + 4 P -0.09617062 + 4 P 0.01857712 + 4 P 0.73276571 + 4 P -0.12542327 + 4 P -0.01197792 + 4 P 1.14867182 + 4 P -0.35827136 + 4 P -0.02050923 + 4 D 0.00915194 + 4 D -0.00219652 + 4 D 0.00389217 + 4 D 0.00269129 + 4 D 0.05737089 + 4 D 0.02655388 + 4 D 0.00889760 + 4 D -0.00274943 + 4 D 0.05377010 + 4 D 0.01074754 + 4 D 0.02868015 + 4 D -0.01645499 + 7 S 2.00311919 + 8 S 2.00311919 + 7 S 1.85724617 + 8 S 1.85724617 + 7 S -0.04278487 + 8 S -0.04278487 + 7 S 0.12243079 + 8 S 0.12243079 + 7 P 1.47364589 + 8 P 1.47364589 + 7 P -0.01961081 + 8 P -0.01961081 + 7 P 0.01923418 + 8 P 0.01923418 + 7 P 1.51579910 + 8 P 1.51579910 + 7 P -0.22340085 + 8 P -0.22340085 + 7 P -0.00678333 + 8 P -0.00678333 + 7 P 1.47364589 + 8 P 1.47364589 + 7 P -0.01961081 + 8 P -0.01961081 + 7 P 0.01923418 + 8 P 0.01923418 + 7 D 0.00408468 + 8 D 0.00408468 + 7 D 0.00157839 + 8 D 0.00157839 + 7 D 0.00973874 + 8 D 0.00973874 + 7 D 0.01335893 + 8 D 0.01335893 + 7 D 0.00360158 + 8 D 0.00360158 + 7 D 0.00217416 + 8 D 0.00217416 + 7 D 0.00913558 + 8 D 0.00913558 + 7 D 0.00196526 + 8 D 0.00196526 + 7 D 0.00973874 + 8 D 0.00973874 + 7 D 0.01335893 + 8 D 0.01335893 + 7 D 0.00408468 + 8 D 0.00408468 + 7 D 0.00157839 + 8 D 0.00157839 + 9 S 2.00316311 + 11 S 2.00316311 + 9 S 1.85339666 + 11 S 1.85339666 + 9 S -0.02754432 + 11 S -0.02754432 + 9 S 0.14959814 + 11 S 0.14959814 + 9 P 1.51151405 + 11 P 1.51151405 + 9 P -0.16733949 + 11 P -0.16733949 + 9 P 0.00044335 + 11 P 0.00044335 + 9 P 1.45183962 + 11 P 1.45183962 + 9 P -0.01212290 + 11 P -0.01212290 + 9 P 0.03757177 + 11 P 0.03757177 + 9 P 1.49995694 + 11 P 1.49995694 + 9 P -0.06545623 + 11 P -0.06545623 + 9 P 0.01945040 + 11 P 0.01945040 + 9 D 0.00724720 + 11 D 0.00724720 + 9 D 0.00557814 + 11 D 0.00557814 + 9 D 0.00808237 + 11 D 0.00808237 + 9 D 0.01095332 + 11 D 0.01095332 + 9 D 0.01074898 + 11 D 0.01074898 + 9 D 0.00501287 + 11 D 0.00501287 + 9 D 0.00405012 + 11 D 0.00405012 + 9 D 0.00150321 + 11 D 0.00150321 + 9 D 0.00509716 + 11 D 0.00509716 + 9 D 0.00514515 + 11 D 0.00514515 + 9 D 0.00475932 + 11 D 0.00475932 + 9 D 0.00554597 + 11 D 0.00554597 + 10 S 2.00316311 + 10 S 1.85339666 + 10 S -0.02754432 + 10 S 0.14959814 + 10 P 1.49417838 + 10 P -0.01451460 + 10 P 0.02895393 + 10 P 1.45183962 + 10 P -0.01212290 + 10 P 0.03757177 + 10 P 1.51729260 + 10 P -0.21828112 + 10 P -0.00906017 + 10 D 0.00409102 + 10 D 0.00151016 + 10 D 0.00360456 + 10 D 0.00224106 + 10 D 0.00959770 + 10 D 0.01305232 + 10 D 0.00405012 + 10 D 0.00150321 + 10 D 0.00957497 + 10 D 0.01385741 + 10 D 0.00906679 + 10 D 0.00157450 + ------------------------------------------------------- + Population analysis by atoms (atomic charges). + ------------------------------------------------------- + Z-matrix + Center Function Population + ------------------------------------------------------- + 1 26.38840805 + 2 5.68947374 + 6 5.68947374 + 3 5.58497806 + 5 5.58497806 + 4 5.58497806 + 7 8.24656276 + 8 8.24656276 + 9 8.32819493 + 11 8.32819493 + 10 8.32819492 + ------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 9.97/ 0.49 seconds. +--executable xprops finished with status 0 in 0.51 seconds (walltime). + The final electronic energy is -1828.201466155956041 a.u. + This computation required 90702.78 seconds (walltime). +Attempting to clean /scratch/jearias... save is False. TIME: Sat 30 Aug 2025 12:36:41 AM PDT +Total of 90704 seconds elapsed for this process. diff --git a/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.sh b/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.sh new file mode 100644 index 0000000..9058060 --- /dev/null +++ b/14433/Opt/aVDZ/FeCO5/Opt_FeCO5_aVDZ.sh @@ -0,0 +1,65 @@ +#!/bin/bash +#SBATCH --job-name=Opt_FeCO5_aVDZ.sh +#SBATCH --time=336:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=32 +#SBATCH --output=Opt_FeCO5_aVDZ.out +#SBATCH --error=Opt_FeCO5_aVDZ.err + +JOBPATH=$(realpath .) +start_time="$(date -u +%s)" +. /home/$USER/.bashrc + +echo "Successfully made it to $(hostname)! TIME: $(date +%Ec)" + +module load openmpi/4.1.1 cfour/2.1 + +CFOUROUTPUT=Opt_FeCO5_aVDZ.out +export CFOUR_NUM_CORES=${SLURM_NTASK} +export OMP_NUM_THREADS=32 + + +if [ ! -e $CFOURSCRATCH/ ]; then + echo "Attempting to make $CFOURSCRATCH... TIME: $(date +%Ec)" + mkdir $CFOURSCRATCH/ + if [ -e $CFOURSCRATCH/ ]; then + echo "Success! TIME: $(date +%Ec)" + chmod -R 777 $CFOURSCRATCH/ + else + echo "Failure. Aborting... TIME: $(date +%Ec)" + exit + fi + +fi + +cd $CFOURSCRATCH/ +echo "Attempting to make Opt_FeCO5_aVDZ20250828232806 in $CFOURSCRATCH/... TIME: $(date +%Ec)" + +mkdir Opt_FeCO5_aVDZ20250828232806 +if [ -e Opt_FeCO5_aVDZ20250828232806/ ]; then + echo "Success! TIME: $(date +%Ec)" +else + echo "Aborting script. TIME: $(date +%Ec)" + exit +fi + +cd Opt_FeCO5_aVDZ20250828232806 + +cp $JOBPATH/ZMAT . +cp $JOBPATH/GENBAS . + +echo "Attempting to run CFour... TIME: $(date +%Ec)" +xclean +xcfour > Opt_FeCO5_aVDZ.out +echo "CFour finished! TIME: $(date +%Ec)" + +echo "Attempting to copy back files from $CFOURSCRATCH... TIME: $(date +%Ec)" +cp Opt_FeCO5_aVDZ.out $JOBPATH/Opt_FeCO5_aVDZ.out + +echo "Attempting to clean $CFOURSCRATCH... save is False. TIME: $(date +%Ec)" +cd ../ +rm -rf Opt_FeCO5_aVDZ20250828232806 + +if [[ -L "GENBAS" ]]; then unlink GENBAS; fi + +echo "Total of $(($(date -u +%s)-$start_time)) seconds elapsed for this process." diff --git a/14433/Opt/aVDZ/FeCO5/ZMAT b/14433/Opt/aVDZ/FeCO5/ZMAT new file mode 100644 index 0000000..2676c9c --- /dev/null +++ b/14433/Opt/aVDZ/FeCO5/ZMAT @@ -0,0 +1,50 @@ +Optimization on FeCO5 +Fe +C 1 rFeCAx* +C 1 rFeCEq* 2 a90 +C 1 rFeCEq* 3 a120 2 dn90 +C 1 rFeCEq* 3 a120 2 d90 +C 1 rFeCAx* 3 a90 4 dn90 +O 1 rFeOAx* 3 a90 4 d90 +O 1 rFeOAx* 3 a90 4 dn90 +O 1 rFeOEq* 2 a90 3 d0 +O 1 rFeOEq* 2 a90 4 d0 +O 1 rFeOEq* 2 a90 5 d0 + +rFeCAx = 1.829565855794663 +rFeCEq = 1.830427937707052 +rFeOAx = 2.983800083699976 +rFeOEq = 2.987529988574558 +a90 = 90.00000 +a120 = 120.00000 +dn90 = -90.00000 +d0 = 0.00000 +d90 = 90.00000 + +*ACES2(CALC = CCSD(T) + BASIS = SPECIAL +FROZEN_CORE = ON + OCCUPATION = 23-11-11-3 +LOCK_ORBOCC = ON +SCF_DAMPING = 100 + SCF_CONV = 8 + CC_CONV = 6 + LINEQ_CONV = 6 + SCF_MAXCYC = 500 + CC_MAXCYC = 500 + LINEQ_MAXCYC = 500 + MEMORY = 32 + MEM_UNIT = GB) + +Fe:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +C:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ +O:aug-cc-pVDZ + diff --git a/14433/README.md b/14433/README.md new file mode 100644 index 0000000..8822b15 --- /dev/null +++ b/14433/README.md @@ -0,0 +1 @@ +Folder for inputs / outputs related to question 14433 in Matter Modelling.